REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xfx_1_B DATA FIRST_RESID 64 DATA SEQUENCE NNLVKTEFTN ETLDKIQQTQ DLLKKIPKDV LEIYSELGGE IYFTDIDLVE DATA SEQUENCE HKELQDLSEE EKNSMNSRGE KVPFASRFVF EKKRETPKLI INIKDYAINS DATA SEQUENCE EQSKEVYYEI GKGISLDIIS KDKSLDPEFL NLIKSLSDDS DSSDLLFSQK DATA SEQUENCE FKEKLELNNK SIDINFIKEN LTEFQHAFSL AFSYYFAPDH RTVLELYAPD DATA SEQUENCE MFEYMNKLEK GGFEKISESL KKEGVEKDRI DVLKGEKALK ASGLVPEHAD DATA SEQUENCE AFKKIARELN TYILFRPVNK LATNLIKSGV ATKGLNVHGK SSDWGPVAGY DATA SEQUENCE IPFDQDLSKK HGQQLAVEKG NLENKKSITE HEGEIGKIPL KLDHLRIEEL DATA SEQUENCE KENGIILKGK KEIDNGKKYY LLESNNQVYE FRISDENNEV QYKTKEGKIT DATA SEQUENCE VLGEKFNWRN IEVMAKNVEG VLKPLTADYD LFALAPSLTE IKKQIPQKEW DATA SEQUENCE DKVVNTPNSL EKQKGVTNLL IKYGIERKPD STKGTLSNWQ KQMLDRLNEA DATA SEQUENCE VKYTGYTGGD VVNHGTEQDN EEFPEKDNEI FIINPEGEFI LTKNWEMTGR DATA SEQUENCE FIEKNITGKD YLYYFNRSYN KIAPGNKAYI EWTDPITKAK INTIPTSAEF DATA SEQUENCE IKNLSSIRRS SNVGVYKDSG DKDEFAKKES VKKIAGYLSD YYNSANHIFS DATA SEQUENCE QEKKRKISIF RGIQAYNEIE NVLKSKQIAP EYKNYFQYLK ERITNQVQLL DATA SEQUENCE LTHQKSNIEF KLLYKQLNFT ENETDNFEVF QKIID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.500 175.510 -0.016 0.000 1.280 64 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 64 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 65 N N 1.527 120.218 118.700 -0.014 0.000 2.482 65 N HA -0.155 4.582 4.740 -0.005 0.000 0.288 65 N C 0.468 175.957 175.510 -0.036 0.000 1.319 65 N CA 0.153 53.194 53.050 -0.016 0.000 0.671 65 N CB -0.374 38.108 38.487 -0.009 0.000 0.911 65 N HN 0.277 nan 8.380 nan 0.000 0.531 66 L N 2.135 123.338 121.223 -0.032 0.000 2.042 66 L HA 0.047 4.384 4.340 -0.005 0.000 0.210 66 L C 0.782 177.587 176.870 -0.109 0.000 1.076 66 L CA 1.771 56.583 54.840 -0.048 0.000 0.749 66 L CB 0.032 42.080 42.059 -0.018 0.000 0.893 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 V N 0.665 120.536 119.914 -0.071 0.000 2.481 67 V HA 0.450 4.567 4.120 -0.005 0.000 0.286 67 V C -0.547 175.515 176.094 -0.054 0.000 1.042 67 V CA -0.656 61.603 62.300 -0.069 0.000 0.928 67 V CB 1.207 33.072 31.823 0.072 0.000 0.986 67 V HN 0.329 nan 8.190 nan 0.000 0.462 68 K N 3.881 124.219 120.400 -0.104 0.000 2.413 68 K HA 0.538 4.855 4.320 -0.005 0.000 0.257 68 K C -0.548 176.146 176.600 0.157 0.000 0.946 68 K CA -0.238 56.052 56.287 0.005 0.000 0.823 68 K CB 1.858 34.334 32.500 -0.039 0.000 1.109 68 K HN 0.867 nan 8.250 nan 0.000 0.427 69 T N 0.145 114.806 114.554 0.178 0.000 2.753 69 T HA 0.245 4.592 4.350 -0.005 0.000 0.297 69 T C 0.796 175.617 174.700 0.201 0.000 0.981 69 T CA -0.763 61.467 62.100 0.216 0.000 0.956 69 T CB 1.431 70.389 68.868 0.149 0.000 0.936 69 T HN 0.430 nan 8.240 nan 0.000 0.463 70 E N 2.812 123.153 120.200 0.236 0.000 1.997 70 E HA 0.133 4.480 4.350 -0.005 0.000 0.196 70 E C -0.349 176.384 176.600 0.222 0.000 0.990 70 E CA 0.703 57.222 56.400 0.197 0.000 0.845 70 E CB 0.048 29.860 29.700 0.187 0.000 0.795 70 E HN 0.747 nan 8.360 nan 0.000 0.479 71 F N 1.060 121.055 119.950 0.076 0.000 2.404 71 F HA 0.150 4.674 4.527 -0.005 0.000 0.358 71 F C 0.178 175.999 175.800 0.035 0.000 1.120 71 F CA -0.447 57.583 58.000 0.050 0.000 1.144 71 F CB 0.897 39.924 39.000 0.046 0.000 1.133 71 F HN 0.075 nan 8.300 nan 0.000 0.495 72 T N 1.101 115.861 114.554 0.343 0.000 3.285 72 T HA 0.100 4.447 4.350 -0.005 0.000 0.232 72 T C 0.501 175.190 174.700 -0.018 0.000 0.973 72 T CA -0.460 61.706 62.100 0.108 0.000 1.023 72 T CB -0.311 68.616 68.868 0.098 0.000 1.158 72 T HN 0.623 nan 8.240 nan 0.000 0.590 73 N N 1.498 120.031 118.700 -0.279 0.000 2.176 73 N HA 0.023 4.760 4.740 -0.005 0.000 0.187 73 N C 0.267 175.581 175.510 -0.328 0.000 1.043 73 N CA 0.747 53.445 53.050 -0.587 0.000 0.851 73 N CB 0.139 37.739 38.487 -1.479 0.000 1.018 73 N HN 0.472 nan 8.380 nan 0.000 0.436 74 E N 0.220 120.249 120.200 -0.284 0.000 2.390 74 E HA 0.088 4.435 4.350 -0.005 0.000 0.261 74 E C 0.490 176.999 176.600 -0.151 0.000 1.076 74 E CA -0.129 56.148 56.400 -0.204 0.000 0.905 74 E CB 0.696 30.270 29.700 -0.210 0.000 0.984 74 E HN 0.390 nan 8.360 nan 0.000 0.427 75 T N 0.004 114.485 114.554 -0.123 0.000 2.905 75 T HA -0.072 4.275 4.350 -0.005 0.000 0.400 75 T C 1.577 176.218 174.700 -0.099 0.000 1.098 75 T CA -0.645 61.403 62.100 -0.087 0.000 1.095 75 T CB 0.175 69.008 68.868 -0.058 0.000 1.281 75 T HN 0.232 nan 8.240 nan 0.000 0.515 76 L N 0.950 122.129 121.223 -0.074 0.000 2.085 76 L HA -0.220 4.117 4.340 -0.005 0.000 0.218 76 L C 2.463 179.264 176.870 -0.115 0.000 1.080 76 L CA 2.212 57.007 54.840 -0.076 0.000 0.776 76 L CB -2.076 39.953 42.059 -0.050 0.000 0.891 76 L HN 0.660 nan 8.230 nan 0.000 0.437 77 D N 0.161 120.472 120.400 -0.148 0.000 2.347 77 D HA -0.291 4.346 4.640 -0.005 0.000 0.189 77 D C 2.071 178.227 176.300 -0.240 0.000 1.020 77 D CA 2.274 56.125 54.000 -0.248 0.000 0.875 77 D CB -0.155 40.386 40.800 -0.432 0.000 0.928 77 D HN 0.428 nan 8.370 nan 0.000 0.454 78 K N 0.771 121.045 120.400 -0.210 0.000 1.984 78 K HA -0.062 4.255 4.320 -0.005 0.000 0.209 78 K C 2.235 178.729 176.600 -0.177 0.000 1.046 78 K CA 0.997 57.175 56.287 -0.181 0.000 0.934 78 K CB -0.588 31.823 32.500 -0.148 0.000 0.717 78 K HN 0.177 nan 8.250 nan 0.000 0.438 79 I N 0.863 121.346 120.570 -0.145 0.000 2.058 79 I HA -0.272 3.895 4.170 -0.005 0.000 0.235 79 I C 2.282 178.308 176.117 -0.151 0.000 1.053 79 I CA 1.604 62.821 61.300 -0.140 0.000 1.313 79 I CB -0.602 37.345 38.000 -0.089 0.000 1.039 79 I HN 0.345 nan 8.210 nan 0.000 0.396 80 Q N 0.677 120.407 119.800 -0.117 0.000 2.658 80 Q HA -0.212 4.125 4.340 -0.005 0.000 0.219 80 Q C 1.416 177.350 176.000 -0.110 0.000 0.966 80 Q CA 1.103 56.848 55.803 -0.095 0.000 0.988 80 Q CB -0.220 28.476 28.738 -0.069 0.000 0.999 80 Q HN 0.542 nan 8.270 nan 0.000 0.591 81 Q N -2.627 117.078 119.800 -0.158 0.000 2.586 81 Q HA -0.011 4.326 4.340 -0.005 0.000 0.243 81 Q C 1.653 177.506 176.000 -0.245 0.000 0.846 81 Q CA 0.781 56.485 55.803 -0.165 0.000 0.959 81 Q CB 0.220 28.855 28.738 -0.171 0.000 1.227 81 Q HN 0.518 nan 8.270 nan 0.000 0.611 82 T N -0.525 113.791 114.554 -0.398 0.000 2.684 82 T HA -0.209 4.138 4.350 -0.005 0.000 0.267 82 T C 1.708 176.156 174.700 -0.420 0.000 1.036 82 T CA 1.556 63.204 62.100 -0.753 0.000 1.148 82 T CB -0.407 67.806 68.868 -1.092 0.000 0.863 82 T HN 0.289 nan 8.240 nan 0.000 0.436 83 Q N 1.074 120.727 119.800 -0.245 0.000 1.956 83 Q HA -0.180 4.156 4.340 -0.005 0.000 0.208 83 Q C 2.378 178.339 176.000 -0.065 0.000 0.998 83 Q CA 1.921 57.656 55.803 -0.113 0.000 0.855 83 Q CB -0.506 28.186 28.738 -0.077 0.000 0.928 83 Q HN 0.497 nan 8.270 nan 0.000 0.418 84 D N 0.515 120.877 120.400 -0.063 0.000 2.218 84 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 84 D C 1.798 178.104 176.300 0.010 0.000 1.007 84 D CA 0.968 54.953 54.000 -0.024 0.000 0.879 84 D CB -0.231 40.551 40.800 -0.029 0.000 0.918 84 D HN 0.058 nan 8.370 nan 0.000 0.449 85 L N 0.098 121.320 121.223 -0.002 0.000 1.976 85 L HA -0.105 4.232 4.340 -0.005 0.000 0.209 85 L C 2.390 179.366 176.870 0.177 0.000 1.071 85 L CA 1.406 56.314 54.840 0.113 0.000 0.746 85 L CB -0.639 41.482 42.059 0.104 0.000 0.890 85 L HN 0.081 nan 8.230 nan 0.000 0.432 86 L N -0.540 120.777 121.223 0.156 0.000 2.141 86 L HA -0.189 4.147 4.340 -0.005 0.000 0.209 86 L C 2.365 179.277 176.870 0.070 0.000 1.094 86 L CA 1.268 56.192 54.840 0.139 0.000 0.763 86 L CB -0.698 41.450 42.059 0.147 0.000 0.908 86 L HN 0.359 nan 8.230 nan 0.000 0.437 87 K N 0.555 120.986 120.400 0.052 0.000 2.442 87 K HA -0.191 4.126 4.320 -0.005 0.000 0.198 87 K C 2.060 178.695 176.600 0.059 0.000 1.044 87 K CA 1.052 57.365 56.287 0.043 0.000 0.948 87 K CB -0.126 32.391 32.500 0.029 0.000 0.762 87 K HN 0.166 nan 8.250 nan 0.000 0.472 88 K N 1.912 122.355 120.400 0.072 0.000 2.211 88 K HA 0.037 4.354 4.320 -0.005 0.000 0.201 88 K C 0.318 176.977 176.600 0.099 0.000 1.052 88 K CA 0.204 56.551 56.287 0.100 0.000 0.973 88 K CB 0.063 32.626 32.500 0.105 0.000 0.766 88 K HN 0.246 nan 8.250 nan 0.000 0.466 89 I N 5.465 126.039 120.570 0.006 0.000 2.471 89 I HA 0.111 4.278 4.170 -0.005 0.000 0.286 89 I C -2.023 174.037 176.117 -0.094 0.000 1.079 89 I CA -2.212 58.994 61.300 -0.156 0.000 1.398 89 I CB 0.911 38.832 38.000 -0.132 0.000 1.403 89 I HN 0.040 nan 8.210 nan 0.000 0.530 90 P HA -0.047 nan 4.420 nan 0.000 0.262 90 P C 0.231 177.546 177.300 0.025 0.000 1.199 90 P CA -0.170 62.965 63.100 0.057 0.000 0.763 90 P CB 0.860 32.705 31.700 0.241 0.000 0.790 91 K N 3.290 123.717 120.400 0.046 0.000 2.227 91 K HA -0.227 4.089 4.320 -0.005 0.000 0.208 91 K C 1.250 177.861 176.600 0.017 0.000 1.045 91 K CA 1.996 58.299 56.287 0.027 0.000 0.931 91 K CB -0.422 32.103 32.500 0.041 0.000 0.721 91 K HN 0.449 nan 8.250 nan 0.000 0.469 92 D N -0.966 119.465 120.400 0.051 0.000 2.137 92 D HA -0.111 4.525 4.640 -0.005 0.000 0.202 92 D C 1.822 178.076 176.300 -0.077 0.000 0.970 92 D CA 1.039 55.064 54.000 0.042 0.000 0.837 92 D CB -0.376 40.521 40.800 0.162 0.000 0.981 92 D HN 0.084 nan 8.370 nan 0.000 0.475 93 V N 1.375 121.177 119.914 -0.188 0.000 2.568 93 V HA -0.207 3.910 4.120 -0.005 0.000 0.253 93 V C 2.218 178.176 176.094 -0.225 0.000 1.072 93 V CA 1.244 63.287 62.300 -0.429 0.000 1.084 93 V CB -0.317 31.238 31.823 -0.448 0.000 0.676 93 V HN 0.142 nan 8.190 nan 0.000 0.469 94 L N -0.879 120.267 121.223 -0.130 0.000 2.068 94 L HA -0.007 4.330 4.340 -0.005 0.000 0.204 94 L C 2.690 179.551 176.870 -0.014 0.000 1.076 94 L CA 1.192 55.988 54.840 -0.074 0.000 0.753 94 L CB -0.772 41.250 42.059 -0.062 0.000 0.910 94 L HN 0.225 nan 8.230 nan 0.000 0.439 95 E N 0.648 120.831 120.200 -0.028 0.000 2.160 95 E HA -0.197 4.150 4.350 -0.005 0.000 0.195 95 E C 2.212 178.792 176.600 -0.033 0.000 0.991 95 E CA 1.268 57.657 56.400 -0.019 0.000 0.810 95 E CB -0.140 29.554 29.700 -0.011 0.000 0.742 95 E HN 0.559 nan 8.360 nan 0.000 0.466 96 I N -0.275 120.258 120.570 -0.060 0.000 2.394 96 I HA -0.254 3.913 4.170 -0.005 0.000 0.251 96 I C 2.296 178.358 176.117 -0.093 0.000 1.136 96 I CA 0.827 62.073 61.300 -0.090 0.000 1.425 96 I CB -0.320 37.589 38.000 -0.152 0.000 1.079 96 I HN 0.027 nan 8.210 nan 0.000 0.425 97 Y N 2.086 122.282 120.300 -0.173 0.000 2.084 97 Y HA -0.310 4.237 4.550 -0.005 0.000 0.279 97 Y C 3.080 178.901 175.900 -0.131 0.000 1.119 97 Y CA 2.023 60.022 58.100 -0.169 0.000 1.101 97 Y CB -0.509 37.839 38.460 -0.187 0.000 0.989 97 Y HN 0.210 nan 8.280 nan 0.000 0.484 98 S N -0.233 115.498 115.700 0.051 0.000 2.380 98 S HA -0.319 4.148 4.470 -0.005 0.000 0.229 98 S C 1.916 176.471 174.600 -0.075 0.000 1.043 98 S CA 1.662 59.854 58.200 -0.013 0.000 1.038 98 S CB -0.742 62.458 63.200 -0.001 0.000 0.872 98 S HN 0.504 nan 8.310 nan 0.000 0.456 99 E N 1.786 121.940 120.200 -0.077 0.000 2.058 99 E HA -0.038 4.309 4.350 -0.005 0.000 0.194 99 E C 1.758 178.285 176.600 -0.121 0.000 0.997 99 E CA 1.304 57.653 56.400 -0.085 0.000 0.801 99 E CB -0.651 29.005 29.700 -0.074 0.000 0.746 99 E HN 0.693 nan 8.360 nan 0.000 0.450 100 L N -1.047 120.067 121.223 -0.182 0.000 2.633 100 L HA 0.084 4.421 4.340 -0.005 0.000 0.235 100 L C 1.557 178.296 176.870 -0.219 0.000 1.163 100 L CA 0.551 55.260 54.840 -0.219 0.000 0.859 100 L CB -0.501 41.367 42.059 -0.320 0.000 0.973 100 L HN 0.458 nan 8.230 nan 0.000 0.451 101 G N -0.561 108.131 108.800 -0.181 0.000 2.176 101 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.253 101 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.253 101 G C 0.657 175.462 174.900 -0.159 0.000 0.979 101 G CA -0.154 44.862 45.100 -0.141 0.000 0.641 101 G HN 0.551 nan 8.290 nan 0.000 0.530 102 G N -0.344 108.283 108.800 -0.289 0.000 2.664 102 G HA2 0.505 4.462 3.960 -0.005 0.000 0.242 102 G HA3 0.505 4.462 3.960 -0.005 0.000 0.242 102 G C -0.129 174.779 174.900 0.015 0.000 1.225 102 G CA 0.504 45.443 45.100 -0.269 0.000 0.849 102 G HN 0.624 nan 8.290 nan 0.000 0.581 103 E N -0.911 119.341 120.200 0.086 0.000 2.356 103 E HA 0.448 4.795 4.350 -0.005 0.000 0.275 103 E C -0.913 175.578 176.600 -0.182 0.000 0.904 103 E CA -0.666 55.679 56.400 -0.091 0.000 0.757 103 E CB 2.580 32.136 29.700 -0.241 0.000 1.232 103 E HN 0.330 nan 8.360 nan 0.000 0.442 104 I N 1.978 122.327 120.570 -0.368 0.000 2.441 104 I HA 0.343 4.510 4.170 -0.005 0.000 0.295 104 I C -1.089 174.668 176.117 -0.599 0.000 0.994 104 I CA -0.823 60.215 61.300 -0.437 0.000 1.144 104 I CB 0.965 38.700 38.000 -0.441 0.000 1.314 104 I HN 0.456 nan 8.210 nan 0.000 0.445 105 Y N 5.283 125.417 120.300 -0.277 0.000 2.328 105 Y HA 0.436 4.982 4.550 -0.005 0.000 0.333 105 Y C -0.645 175.080 175.900 -0.290 0.000 0.958 105 Y CA -0.559 57.426 58.100 -0.191 0.000 1.167 105 Y CB 1.323 39.745 38.460 -0.063 0.000 1.151 105 Y HN 0.314 nan 8.280 nan 0.000 0.470 106 F N 2.297 122.344 119.950 0.160 0.000 2.402 106 F HA 0.481 5.004 4.527 -0.005 0.000 0.355 106 F C 0.363 176.240 175.800 0.129 0.000 1.123 106 F CA -0.961 57.090 58.000 0.086 0.000 1.021 106 F CB 1.483 40.499 39.000 0.026 0.000 1.160 106 F HN 0.358 nan 8.300 nan 0.000 0.451 107 T N -0.704 114.028 114.554 0.297 0.000 2.916 107 T HA 0.453 4.800 4.350 -0.005 0.000 0.292 107 T C -0.252 174.585 174.700 0.228 0.000 1.064 107 T CA -0.866 61.380 62.100 0.244 0.000 1.011 107 T CB 2.359 71.339 68.868 0.187 0.000 1.152 107 T HN 0.313 nan 8.240 nan 0.000 0.510 108 D N -0.059 120.500 120.400 0.265 0.000 2.206 108 D HA 0.165 4.801 4.640 -0.005 0.000 0.272 108 D C 0.564 176.983 176.300 0.198 0.000 1.196 108 D CA -1.029 53.111 54.000 0.233 0.000 1.012 108 D CB 0.076 41.113 40.800 0.394 0.000 1.139 108 D HN 0.666 nan 8.370 nan 0.000 0.522 109 I N 1.061 121.736 120.570 0.175 0.000 2.992 109 I HA -0.039 4.128 4.170 -0.005 0.000 0.309 109 I C -0.502 175.697 176.117 0.137 0.000 1.170 109 I CA 0.754 62.133 61.300 0.132 0.000 1.862 109 I CB -0.845 37.213 38.000 0.097 0.000 1.579 109 I HN 0.093 nan 8.210 nan 0.000 0.885 110 D N 5.103 125.589 120.400 0.143 0.000 2.468 110 D HA 0.271 4.908 4.640 -0.005 0.000 0.272 110 D C 0.687 177.075 176.300 0.147 0.000 1.221 110 D CA -0.399 53.692 54.000 0.151 0.000 0.860 110 D CB 1.100 42.005 40.800 0.174 0.000 1.190 110 D HN 0.258 nan 8.370 nan 0.000 0.509 111 L N -0.284 121.002 121.223 0.106 0.000 2.007 111 L HA 0.019 4.356 4.340 -0.005 0.000 0.205 111 L C 1.160 178.125 176.870 0.158 0.000 1.073 111 L CA 0.865 55.785 54.840 0.133 0.000 0.744 111 L CB -0.308 41.799 42.059 0.081 0.000 0.898 111 L HN 0.167 nan 8.230 nan 0.000 0.435 112 V N -0.561 119.396 119.914 0.072 0.000 3.751 112 V HA -0.073 4.044 4.120 -0.005 0.000 0.274 112 V C 0.633 176.778 176.094 0.086 0.000 0.960 112 V CA -0.544 61.768 62.300 0.020 0.000 0.960 112 V CB 0.010 31.773 31.823 -0.099 0.000 1.244 112 V HN 0.278 nan 8.190 nan 0.000 0.417 113 E N -0.135 120.032 120.200 -0.055 0.000 3.259 113 E HA -0.027 4.320 4.350 -0.005 0.000 0.307 113 E C 0.049 176.724 176.600 0.126 0.000 1.375 113 E CA 0.316 56.721 56.400 0.009 0.000 1.472 113 E CB -0.425 29.196 29.700 -0.132 0.000 1.174 113 E HN 0.615 nan 8.360 nan 0.000 0.473 114 H N 0.198 119.274 119.070 0.011 0.000 3.058 114 H HA 0.199 4.752 4.556 -0.005 0.000 0.258 114 H C 0.210 175.540 175.328 0.002 0.000 1.015 114 H CA -0.008 56.041 56.048 0.002 0.000 1.210 114 H CB 0.639 30.406 29.762 0.008 0.000 1.481 114 H HN -0.028 nan 8.280 nan 0.000 0.492 115 K N 1.478 121.927 120.400 0.083 0.000 2.355 115 K HA -0.038 4.279 4.320 -0.005 0.000 0.270 115 K C 1.027 177.584 176.600 -0.073 0.000 1.003 115 K CA 0.355 56.641 56.287 -0.001 0.000 0.957 115 K CB 0.682 33.187 32.500 0.007 0.000 0.939 115 K HN 0.545 nan 8.250 nan 0.000 0.482 116 E N 2.588 122.713 120.200 -0.124 0.000 2.448 116 E HA -0.189 4.158 4.350 -0.005 0.000 0.203 116 E C 0.682 177.204 176.600 -0.131 0.000 1.046 116 E CA 0.939 57.258 56.400 -0.136 0.000 0.871 116 E CB 0.096 29.706 29.700 -0.151 0.000 0.790 116 E HN 0.303 nan 8.360 nan 0.000 0.545 117 L N 0.350 121.492 121.223 -0.135 0.000 3.259 117 L HA 0.175 4.512 4.340 -0.005 0.000 0.292 117 L C 0.948 177.822 176.870 0.006 0.000 1.219 117 L CA 0.200 54.986 54.840 -0.090 0.000 1.035 117 L CB 0.955 42.909 42.059 -0.176 0.000 1.424 117 L HN 0.084 nan 8.230 nan 0.000 0.603 118 Q N 0.249 120.064 119.800 0.026 0.000 2.228 118 Q HA 0.151 4.488 4.340 -0.005 0.000 0.211 118 Q C -0.366 175.695 176.000 0.102 0.000 0.890 118 Q CA 0.182 56.053 55.803 0.113 0.000 0.953 118 Q CB 0.466 29.288 28.738 0.142 0.000 1.053 118 Q HN 0.345 nan 8.270 nan 0.000 0.471 119 D N -0.562 119.871 120.400 0.055 0.000 2.549 119 D HA 0.109 4.746 4.640 -0.005 0.000 0.270 119 D C 0.137 176.472 176.300 0.058 0.000 1.181 119 D CA -0.802 53.221 54.000 0.038 0.000 1.070 119 D CB 0.826 41.626 40.800 -0.000 0.000 1.154 119 D HN -0.067 nan 8.370 nan 0.000 0.602 120 L N 1.657 122.904 121.223 0.039 0.000 2.891 120 L HA -0.025 4.311 4.340 -0.005 0.000 0.290 120 L C -0.394 176.505 176.870 0.049 0.000 1.093 120 L CA 1.415 56.282 54.840 0.045 0.000 1.108 120 L CB -1.973 40.102 42.059 0.025 0.000 1.488 120 L HN 0.279 nan 8.230 nan 0.000 0.447 121 S N 2.486 118.228 115.700 0.071 0.000 3.341 121 S HA 0.306 4.773 4.470 -0.005 0.000 0.326 121 S C -0.816 173.832 174.600 0.080 0.000 1.178 121 S CA -0.776 57.461 58.200 0.062 0.000 1.002 121 S CB 0.965 64.201 63.200 0.060 0.000 1.385 121 S HN 0.608 nan 8.310 nan 0.000 0.710 122 E N 3.040 123.285 120.200 0.076 0.000 2.406 122 E HA 0.040 4.387 4.350 -0.005 0.000 0.247 122 E C 0.163 176.849 176.600 0.143 0.000 1.160 122 E CA 0.223 56.675 56.400 0.086 0.000 0.950 122 E CB -0.291 29.445 29.700 0.060 0.000 0.993 122 E HN 0.639 nan 8.360 nan 0.000 0.472 123 E N 3.145 123.434 120.200 0.148 0.000 3.055 123 E HA 0.214 4.560 4.350 -0.005 0.000 0.224 123 E C -0.539 176.165 176.600 0.175 0.000 0.662 123 E CA -0.785 55.735 56.400 0.200 0.000 1.557 123 E CB -0.054 29.756 29.700 0.184 0.000 1.888 123 E HN 0.258 nan 8.360 nan 0.000 0.399 124 E N 0.723 121.011 120.200 0.147 0.000 2.220 124 E HA 0.036 4.383 4.350 -0.005 0.000 0.272 124 E C 0.193 176.851 176.600 0.097 0.000 1.099 124 E CA 0.137 56.608 56.400 0.119 0.000 0.907 124 E CB 0.563 30.330 29.700 0.111 0.000 1.022 124 E HN 0.288 nan 8.360 nan 0.000 0.428 125 K N 2.790 123.243 120.400 0.088 0.000 2.273 125 K HA 0.207 4.524 4.320 -0.005 0.000 0.206 125 K C -0.181 176.455 176.600 0.060 0.000 1.072 125 K CA 0.424 56.751 56.287 0.067 0.000 0.953 125 K CB 0.282 32.818 32.500 0.060 0.000 1.043 125 K HN 0.402 nan 8.250 nan 0.000 0.477 126 N N -0.911 117.828 118.700 0.066 0.000 2.381 126 N HA 0.212 4.949 4.740 -0.005 0.000 0.294 126 N C -1.208 174.345 175.510 0.071 0.000 1.216 126 N CA -0.333 52.753 53.050 0.061 0.000 0.803 126 N CB 1.991 40.512 38.487 0.057 0.000 1.372 126 N HN -0.276 nan 8.380 nan 0.000 0.500 127 S N 1.065 116.803 115.700 0.064 0.000 2.835 127 S HA 0.241 4.708 4.470 -0.005 0.000 0.194 127 S C -0.363 174.275 174.600 0.063 0.000 1.364 127 S CA -0.500 57.738 58.200 0.064 0.000 1.167 127 S CB -0.576 62.654 63.200 0.051 0.000 1.223 127 S HN 0.441 nan 8.310 nan 0.000 0.512 128 M N 0.365 120.018 119.600 0.088 0.000 2.325 128 M HA 0.465 4.942 4.480 -0.005 0.000 0.305 128 M C -0.156 176.220 176.300 0.126 0.000 1.047 128 M CA -0.435 54.909 55.300 0.073 0.000 0.981 128 M CB -0.066 32.610 32.600 0.126 0.000 1.307 128 M HN 0.076 nan 8.290 nan 0.000 0.418 129 N N 1.370 120.129 118.700 0.098 0.000 2.220 129 N HA 0.012 4.749 4.740 -0.005 0.000 0.193 129 N C 0.911 176.530 175.510 0.183 0.000 1.052 129 N CA 1.197 54.328 53.050 0.135 0.000 0.898 129 N CB 0.311 38.855 38.487 0.095 0.000 1.080 129 N HN 0.723 nan 8.380 nan 0.000 0.467 130 S N 0.524 116.328 115.700 0.173 0.000 2.397 130 S HA 0.186 4.652 4.470 -0.005 0.000 0.261 130 S C 1.214 176.034 174.600 0.367 0.000 1.187 130 S CA -0.573 57.825 58.200 0.329 0.000 1.023 130 S CB 0.717 64.008 63.200 0.152 0.000 1.103 130 S HN 0.262 nan 8.310 nan 0.000 0.474 131 R N 0.817 121.668 120.500 0.584 0.000 2.109 131 R HA -0.005 4.332 4.340 -0.005 0.000 0.227 131 R C 1.174 177.590 176.300 0.194 0.000 1.132 131 R CA 1.524 57.815 56.100 0.319 0.000 0.907 131 R CB -1.243 29.245 30.300 0.314 0.000 0.825 131 R HN 0.732 nan 8.270 nan 0.000 0.432 132 G N 0.276 109.197 108.800 0.202 0.000 2.537 132 G HA2 0.163 4.119 3.960 -0.005 0.000 0.273 132 G HA3 0.163 4.119 3.960 -0.005 0.000 0.273 132 G C -1.080 173.868 174.900 0.080 0.000 1.189 132 G CA -0.525 44.640 45.100 0.108 0.000 0.881 132 G HN 0.482 nan 8.290 nan 0.000 0.535 133 E N -0.384 119.836 120.200 0.033 0.000 2.301 133 E HA 0.455 4.802 4.350 -0.005 0.000 0.275 133 E C 0.451 177.070 176.600 0.032 0.000 1.030 133 E CA -0.436 55.980 56.400 0.027 0.000 0.852 133 E CB 1.891 31.589 29.700 -0.004 0.000 1.060 133 E HN 0.430 nan 8.360 nan 0.000 0.401 134 K N 2.645 123.063 120.400 0.030 0.000 2.638 134 K HA 0.184 4.501 4.320 -0.005 0.000 0.207 134 K C 0.049 176.664 176.600 0.025 0.000 1.429 134 K CA 0.423 56.722 56.287 0.020 0.000 0.957 134 K CB 0.574 33.073 32.500 -0.001 0.000 1.733 134 K HN 0.364 nan 8.250 nan 0.000 0.474 135 V N 1.999 121.929 119.914 0.027 0.000 3.444 135 V HA -0.113 4.004 4.120 -0.005 0.000 0.197 135 V C -2.588 173.541 176.094 0.058 0.000 0.437 135 V CA 1.101 63.423 62.300 0.037 0.000 1.061 135 V CB -0.777 31.074 31.823 0.047 0.000 1.198 135 V HN 0.390 nan 8.190 nan 0.000 1.198 136 P HA 0.106 nan 4.420 nan 0.000 0.243 136 P C 1.349 178.734 177.300 0.141 0.000 1.668 136 P CA 0.102 63.245 63.100 0.072 0.000 0.898 136 P CB -0.290 31.433 31.700 0.039 0.000 1.637 137 F N 2.381 122.300 119.950 -0.053 0.000 2.379 137 F HA -0.489 4.034 4.527 -0.005 0.000 0.267 137 F C 2.130 177.892 175.800 -0.063 0.000 1.168 137 F CA 2.273 60.218 58.000 -0.092 0.000 1.513 137 F CB -1.148 37.776 39.000 -0.128 0.000 0.811 137 F HN 0.200 nan 8.300 nan 0.000 0.507 138 A N -0.619 122.364 122.820 0.273 0.000 2.117 138 A HA -0.326 3.990 4.320 -0.005 0.000 0.224 138 A C 1.698 179.356 177.584 0.123 0.000 1.167 138 A CA 2.326 54.414 52.037 0.085 0.000 0.664 138 A CB -1.186 17.790 19.000 -0.041 0.000 0.811 138 A HN 0.762 nan 8.150 nan 0.000 0.470 139 S N -1.300 114.476 115.700 0.127 0.000 2.602 139 S HA 0.401 4.867 4.470 -0.005 0.000 0.246 139 S C 0.400 175.064 174.600 0.107 0.000 1.009 139 S CA -0.687 57.557 58.200 0.074 0.000 1.052 139 S CB 0.071 63.289 63.200 0.029 0.000 0.778 139 S HN 0.357 nan 8.310 nan 0.000 0.455 140 R N 0.749 121.367 120.500 0.197 0.000 2.828 140 R HA 0.551 4.888 4.340 -0.005 0.000 0.264 140 R C -0.074 176.469 176.300 0.405 0.000 1.022 140 R CA -0.943 55.323 56.100 0.277 0.000 1.021 140 R CB 1.107 31.478 30.300 0.117 0.000 1.163 140 R HN 0.473 nan 8.270 nan 0.000 0.494 141 F N -2.344 117.656 119.950 0.083 0.000 2.975 141 F HA 0.403 4.927 4.527 -0.005 0.000 0.366 141 F C -0.474 175.399 175.800 0.122 0.000 1.071 141 F CA -0.781 57.278 58.000 0.098 0.000 1.102 141 F CB 0.114 39.158 39.000 0.075 0.000 1.176 141 F HN -0.014 nan 8.300 nan 0.000 0.545 142 V N 2.254 122.047 119.914 -0.201 0.000 2.709 142 V HA 0.678 4.794 4.120 -0.005 0.000 0.308 142 V C -1.594 174.572 176.094 0.120 0.000 1.062 142 V CA -0.666 61.510 62.300 -0.206 0.000 0.901 142 V CB 2.408 33.984 31.823 -0.410 0.000 1.003 142 V HN 0.198 nan 8.190 nan 0.000 0.425 143 F N 3.053 122.961 119.950 -0.071 0.000 2.665 143 F HA 0.647 5.171 4.527 -0.005 0.000 0.308 143 F C -0.954 174.830 175.800 -0.027 0.000 1.112 143 F CA -0.836 57.123 58.000 -0.068 0.000 0.972 143 F CB 2.128 41.055 39.000 -0.122 0.000 1.295 143 F HN 0.574 nan 8.300 nan 0.000 0.440 144 E N 3.965 123.482 120.200 -1.139 0.000 2.114 144 E HA 0.255 4.602 4.350 -0.005 0.000 0.266 144 E C -1.204 174.823 176.600 -0.955 0.000 0.896 144 E CA -0.454 55.484 56.400 -0.770 0.000 0.750 144 E CB 1.251 30.673 29.700 -0.462 0.000 1.121 144 E HN 0.507 nan 8.360 nan 0.000 0.413 145 K N 5.106 125.247 120.400 -0.432 0.000 2.081 145 K HA -0.003 4.314 4.320 -0.005 0.000 0.230 145 K C 1.017 177.525 176.600 -0.154 0.000 1.199 145 K CA 0.188 56.359 56.287 -0.193 0.000 1.130 145 K CB -0.049 32.444 32.500 -0.012 0.000 1.386 145 K HN 0.607 nan 8.250 nan 0.000 0.280 146 K N 1.137 121.418 120.400 -0.200 0.000 2.148 146 K HA -0.345 3.972 4.320 -0.005 0.000 0.213 146 K C 1.727 178.280 176.600 -0.079 0.000 1.050 146 K CA 1.829 58.041 56.287 -0.126 0.000 0.932 146 K CB -0.167 32.282 32.500 -0.085 0.000 0.717 146 K HN 0.319 nan 8.250 nan 0.000 0.462 147 R N 0.468 120.941 120.500 -0.045 0.000 2.070 147 R HA -0.151 4.186 4.340 -0.005 0.000 0.233 147 R C 2.226 178.496 176.300 -0.050 0.000 1.137 147 R CA 2.074 58.152 56.100 -0.038 0.000 0.945 147 R CB -0.054 30.239 30.300 -0.011 0.000 0.845 147 R HN 0.508 nan 8.270 nan 0.000 0.430 148 E N -0.726 119.444 120.200 -0.050 0.000 2.343 148 E HA 0.021 4.368 4.350 -0.005 0.000 0.223 148 E C -0.126 176.423 176.600 -0.086 0.000 0.977 148 E CA 0.658 57.024 56.400 -0.057 0.000 1.027 148 E CB -0.269 29.409 29.700 -0.037 0.000 1.769 148 E HN 0.070 nan 8.360 nan 0.000 0.531 149 T N 1.859 116.365 114.554 -0.080 0.000 2.909 149 T HA 0.464 4.810 4.350 -0.005 0.000 0.289 149 T C -2.492 172.128 174.700 -0.133 0.000 1.005 149 T CA -2.171 59.857 62.100 -0.119 0.000 1.084 149 T CB 1.154 69.969 68.868 -0.088 0.000 0.975 149 T HN 0.088 nan 8.240 nan 0.000 0.509 150 P HA 0.354 nan 4.420 nan 0.000 0.281 150 P C -1.200 176.071 177.300 -0.049 0.000 1.252 150 P CA -0.529 62.451 63.100 -0.199 0.000 0.778 150 P CB 0.572 32.007 31.700 -0.443 0.000 0.895 151 K N 3.102 123.516 120.400 0.024 0.000 2.521 151 K HA 0.386 4.703 4.320 -0.005 0.000 0.248 151 K C -0.463 176.187 176.600 0.082 0.000 0.978 151 K CA -0.683 55.672 56.287 0.114 0.000 0.947 151 K CB 1.254 33.840 32.500 0.143 0.000 1.165 151 K HN 0.438 nan 8.250 nan 0.000 0.445 152 L N 5.088 126.359 121.223 0.080 0.000 2.276 152 L HA 0.498 4.835 4.340 -0.005 0.000 0.286 152 L C -1.036 175.828 176.870 -0.010 0.000 1.061 152 L CA -0.427 54.390 54.840 -0.037 0.000 0.807 152 L CB 0.481 42.427 42.059 -0.189 0.000 1.177 152 L HN 0.564 nan 8.230 nan 0.000 0.429 153 I N 6.357 126.944 120.570 0.029 0.000 2.436 153 I HA 0.442 4.609 4.170 -0.005 0.000 0.289 153 I C -0.820 175.303 176.117 0.009 0.000 1.010 153 I CA -0.581 60.761 61.300 0.070 0.000 1.098 153 I CB 1.783 39.877 38.000 0.156 0.000 1.266 153 I HN 0.444 nan 8.210 nan 0.000 0.434 154 I N 5.833 126.361 120.570 -0.072 0.000 2.686 154 I HA 0.447 4.613 4.170 -0.005 0.000 0.295 154 I C -0.908 175.272 176.117 0.104 0.000 1.114 154 I CA -0.665 60.587 61.300 -0.079 0.000 1.038 154 I CB 1.917 39.746 38.000 -0.285 0.000 1.238 154 I HN 0.597 nan 8.210 nan 0.000 0.420 155 N N 4.724 123.509 118.700 0.141 0.000 2.262 155 N HA 0.726 5.463 4.740 -0.005 0.000 0.295 155 N C -1.505 174.132 175.510 0.212 0.000 1.161 155 N CA -0.395 52.775 53.050 0.201 0.000 0.767 155 N CB 2.887 41.491 38.487 0.195 0.000 1.499 155 N HN 0.376 nan 8.380 nan 0.000 0.476 156 I N -0.465 120.194 120.570 0.148 0.000 3.002 156 I HA 0.516 4.683 4.170 -0.005 0.000 0.310 156 I C 0.754 176.901 176.117 0.049 0.000 1.087 156 I CA -0.694 60.668 61.300 0.103 0.000 1.017 156 I CB 1.789 39.797 38.000 0.015 0.000 1.226 156 I HN 0.701 nan 8.210 nan 0.000 0.443 157 K N 0.900 121.312 120.400 0.018 0.000 3.248 157 K HA 0.435 4.752 4.320 -0.005 0.000 0.255 157 K C -0.238 176.330 176.600 -0.054 0.000 1.395 157 K CA 0.293 56.573 56.287 -0.011 0.000 1.139 157 K CB -0.203 32.301 32.500 0.006 0.000 2.091 157 K HN 0.639 nan 8.250 nan 0.000 0.408 158 D N -1.072 119.318 120.400 -0.016 0.000 2.496 158 D HA 0.201 4.838 4.640 -0.005 0.000 0.283 158 D C -0.515 175.778 176.300 -0.011 0.000 1.214 158 D CA -0.064 53.944 54.000 0.013 0.000 1.089 158 D CB 0.219 41.108 40.800 0.148 0.000 1.141 158 D HN 0.181 nan 8.370 nan 0.000 0.580 159 Y N 0.067 120.355 120.300 -0.021 0.000 2.851 159 Y HA 0.458 5.005 4.550 -0.005 0.000 0.369 159 Y C 0.468 176.359 175.900 -0.014 0.000 1.226 159 Y CA -0.429 57.659 58.100 -0.019 0.000 1.949 159 Y CB -0.391 38.057 38.460 -0.021 0.000 2.059 159 Y HN 0.217 nan 8.280 nan 0.000 0.420 160 A N 0.137 123.016 122.820 0.098 0.000 2.610 160 A HA 0.406 4.723 4.320 -0.005 0.000 0.290 160 A C 1.002 178.617 177.584 0.051 0.000 1.001 160 A CA -0.157 51.921 52.037 0.068 0.000 1.004 160 A CB -0.446 18.584 19.000 0.049 0.000 1.220 160 A HN 0.667 nan 8.150 nan 0.000 0.507 161 I N -0.761 119.842 120.570 0.055 0.000 3.228 161 I HA -0.038 4.129 4.170 -0.005 0.000 0.279 161 I C 1.902 178.047 176.117 0.045 0.000 1.221 161 I CA 0.255 61.595 61.300 0.066 0.000 1.458 161 I CB 0.072 38.124 38.000 0.087 0.000 1.105 161 I HN 0.322 nan 8.210 nan 0.000 0.445 162 N N 0.488 119.206 118.700 0.029 0.000 2.216 162 N HA -0.086 4.651 4.740 -0.005 0.000 0.183 162 N C 1.968 177.477 175.510 -0.002 0.000 1.017 162 N CA 1.097 54.151 53.050 0.008 0.000 0.861 162 N CB -0.003 38.489 38.487 0.008 0.000 0.986 162 N HN 0.157 nan 8.380 nan 0.000 0.428 163 S N 0.662 116.366 115.700 0.007 0.000 2.354 163 S HA -0.165 4.302 4.470 -0.005 0.000 0.219 163 S C 0.976 175.575 174.600 -0.000 0.000 1.035 163 S CA 1.061 59.262 58.200 0.002 0.000 1.037 163 S CB -0.142 63.061 63.200 0.006 0.000 0.956 163 S HN 0.394 nan 8.310 nan 0.000 0.428 164 E N 0.790 120.996 120.200 0.011 0.000 2.167 164 E HA 0.215 4.562 4.350 -0.005 0.000 0.247 164 E C 0.178 176.794 176.600 0.027 0.000 0.961 164 E CA -0.192 56.219 56.400 0.018 0.000 0.797 164 E CB 0.292 30.011 29.700 0.032 0.000 1.182 164 E HN 0.272 nan 8.360 nan 0.000 0.437 165 Q N 0.764 120.555 119.800 -0.015 0.000 2.439 165 Q HA -0.116 4.221 4.340 -0.005 0.000 0.211 165 Q C 1.701 177.710 176.000 0.015 0.000 0.978 165 Q CA 0.853 56.637 55.803 -0.032 0.000 0.897 165 Q CB 0.107 28.752 28.738 -0.155 0.000 0.956 165 Q HN 0.409 nan 8.270 nan 0.000 0.483 166 S N 0.592 116.329 115.700 0.062 0.000 2.571 166 S HA -0.177 4.290 4.470 -0.005 0.000 0.245 166 S C 1.513 176.272 174.600 0.265 0.000 0.976 166 S CA 1.261 59.557 58.200 0.160 0.000 0.954 166 S CB 0.033 63.329 63.200 0.159 0.000 0.756 166 S HN 0.493 nan 8.310 nan 0.000 0.535 167 K N 0.410 120.955 120.400 0.242 0.000 2.161 167 K HA 0.184 4.500 4.320 -0.005 0.000 0.205 167 K C 2.016 178.894 176.600 0.463 0.000 1.035 167 K CA 0.628 57.137 56.287 0.369 0.000 0.970 167 K CB -0.786 31.845 32.500 0.217 0.000 0.866 167 K HN 0.352 nan 8.250 nan 0.000 0.461 168 E N 1.579 121.963 120.200 0.306 0.000 2.331 168 E HA -0.150 4.197 4.350 -0.005 0.000 0.199 168 E C 1.856 178.613 176.600 0.261 0.000 1.008 168 E CA 0.565 57.139 56.400 0.291 0.000 0.843 168 E CB 0.061 29.874 29.700 0.189 0.000 0.761 168 E HN 0.231 nan 8.360 nan 0.000 0.507 169 V N 0.106 120.126 119.914 0.176 0.000 2.490 169 V HA -0.248 3.869 4.120 -0.005 0.000 0.250 169 V C 1.347 177.421 176.094 -0.034 0.000 1.061 169 V CA 1.737 64.070 62.300 0.054 0.000 1.064 169 V CB -0.475 31.337 31.823 -0.020 0.000 0.670 169 V HN 0.427 nan 8.190 nan 0.000 0.461 170 Y N -1.611 118.830 120.300 0.235 0.000 2.439 170 Y HA -0.135 4.412 4.550 -0.005 0.000 0.292 170 Y C 2.170 178.172 175.900 0.169 0.000 1.130 170 Y CA 1.803 60.024 58.100 0.202 0.000 1.254 170 Y CB -0.341 38.258 38.460 0.231 0.000 1.000 170 Y HN 0.462 nan 8.280 nan 0.000 0.554 171 Y N 0.790 121.151 120.300 0.103 0.000 2.509 171 Y HA -0.096 4.451 4.550 -0.005 0.000 0.293 171 Y C 1.620 177.546 175.900 0.044 0.000 1.133 171 Y CA 1.017 59.127 58.100 0.016 0.000 1.283 171 Y CB -0.065 38.413 38.460 0.029 0.000 1.001 171 Y HN 0.049 nan 8.280 nan 0.000 0.555 172 E N -0.089 120.138 120.200 0.045 0.000 2.099 172 E HA -0.010 4.337 4.350 -0.005 0.000 0.191 172 E C 2.245 178.894 176.600 0.082 0.000 0.962 172 E CA 1.044 57.502 56.400 0.097 0.000 0.826 172 E CB -0.313 29.551 29.700 0.274 0.000 0.788 172 E HN 0.545 nan 8.360 nan 0.000 0.461 173 I N -0.281 120.334 120.570 0.074 0.000 2.193 173 I HA -0.078 4.089 4.170 -0.005 0.000 0.240 173 I C 2.076 178.210 176.117 0.027 0.000 1.084 173 I CA 1.551 62.891 61.300 0.067 0.000 1.365 173 I CB -0.498 37.537 38.000 0.058 0.000 1.064 173 I HN 0.205 nan 8.210 nan 0.000 0.410 174 G N 1.247 110.096 108.800 0.082 0.000 2.550 174 G HA2 -0.389 3.567 3.960 -0.005 0.000 0.222 174 G HA3 -0.389 3.567 3.960 -0.005 0.000 0.222 174 G C 1.700 176.554 174.900 -0.077 0.000 1.113 174 G CA 1.461 46.600 45.100 0.065 0.000 0.748 174 G HN 0.491 nan 8.290 nan 0.000 0.585 175 K N -0.064 120.228 120.400 -0.180 0.000 1.992 175 K HA 0.120 4.437 4.320 -0.005 0.000 0.210 175 K C 2.690 179.100 176.600 -0.315 0.000 1.036 175 K CA 1.138 57.222 56.287 -0.337 0.000 0.946 175 K CB -0.975 31.199 32.500 -0.543 0.000 0.742 175 K HN 0.124 nan 8.250 nan 0.000 0.442 176 G N 2.998 111.533 108.800 -0.442 0.000 2.984 176 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.239 176 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.239 176 G C 1.388 176.202 174.900 -0.144 0.000 1.090 176 G CA 2.065 46.917 45.100 -0.415 0.000 0.731 176 G HN 0.650 nan 8.290 nan 0.000 0.659 177 I N 1.093 121.619 120.570 -0.074 0.000 3.294 177 I HA -0.012 4.155 4.170 -0.005 0.000 0.287 177 I C 2.412 178.480 176.117 -0.081 0.000 1.328 177 I CA 1.254 62.526 61.300 -0.047 0.000 1.375 177 I CB -0.589 37.390 38.000 -0.036 0.000 1.045 177 I HN 0.297 nan 8.210 nan 0.000 0.522 178 S N 2.903 118.545 115.700 -0.096 0.000 2.327 178 S HA 0.001 4.468 4.470 -0.005 0.000 0.213 178 S C 1.821 176.349 174.600 -0.120 0.000 1.032 178 S CA 0.712 58.892 58.200 -0.034 0.000 0.960 178 S CB -0.827 62.445 63.200 0.120 0.000 0.900 178 S HN 0.591 nan 8.310 nan 0.000 0.469 179 L N 2.158 123.291 121.223 -0.151 0.000 2.477 179 L HA 0.168 4.504 4.340 -0.005 0.000 0.220 179 L C 2.027 178.749 176.870 -0.247 0.000 1.106 179 L CA 0.431 55.164 54.840 -0.179 0.000 0.851 179 L CB -0.954 40.998 42.059 -0.179 0.000 0.994 179 L HN 0.283 nan 8.230 nan 0.000 0.462 180 D N 2.110 122.382 120.400 -0.214 0.000 2.174 180 D HA -0.317 4.320 4.640 -0.005 0.000 0.215 180 D C 1.978 178.120 176.300 -0.264 0.000 1.021 180 D CA 1.357 55.144 54.000 -0.355 0.000 0.910 180 D CB -0.672 40.092 40.800 -0.060 0.000 1.142 180 D HN 0.308 nan 8.370 nan 0.000 0.473 181 I N -0.426 120.052 120.570 -0.153 0.000 2.992 181 I HA -0.189 3.978 4.170 -0.005 0.000 0.277 181 I C 1.127 177.168 176.117 -0.125 0.000 1.277 181 I CA 0.903 62.131 61.300 -0.120 0.000 1.429 181 I CB 0.049 37.992 38.000 -0.095 0.000 1.104 181 I HN 0.164 nan 8.210 nan 0.000 0.498 182 I N -1.688 118.789 120.570 -0.154 0.000 4.665 182 I HA 0.008 4.175 4.170 -0.005 0.000 0.360 182 I C 1.387 177.413 176.117 -0.153 0.000 1.259 182 I CA 0.319 61.535 61.300 -0.139 0.000 1.301 182 I CB -0.057 37.857 38.000 -0.144 0.000 1.746 182 I HN 0.074 nan 8.210 nan 0.000 0.598 183 S N 1.509 117.084 115.700 -0.209 0.000 2.294 183 S HA -0.010 4.456 4.470 -0.005 0.000 0.182 183 S C 1.594 176.100 174.600 -0.156 0.000 1.053 183 S CA 1.881 59.951 58.200 -0.217 0.000 1.161 183 S CB 0.462 63.408 63.200 -0.424 0.000 0.890 183 S HN 0.336 nan 8.310 nan 0.000 0.448 184 K N 0.013 120.285 120.400 -0.214 0.000 2.556 184 K HA 0.276 4.593 4.320 -0.005 0.000 0.201 184 K C 1.390 177.942 176.600 -0.080 0.000 1.423 184 K CA 0.827 57.071 56.287 -0.073 0.000 1.010 184 K CB -0.802 31.733 32.500 0.059 0.000 1.409 184 K HN 0.242 nan 8.250 nan 0.000 0.538 185 D N 1.040 121.334 120.400 -0.178 0.000 2.220 185 D HA -0.216 4.420 4.640 -0.005 0.000 0.198 185 D C 1.187 177.436 176.300 -0.085 0.000 1.001 185 D CA 1.500 55.438 54.000 -0.104 0.000 0.875 185 D CB 0.340 41.069 40.800 -0.118 0.000 0.921 185 D HN 0.372 nan 8.370 nan 0.000 0.454 186 K N -1.744 118.597 120.400 -0.098 0.000 2.600 186 K HA 0.087 4.404 4.320 -0.005 0.000 0.210 186 K C 1.478 178.037 176.600 -0.068 0.000 1.650 186 K CA 0.347 56.589 56.287 -0.074 0.000 1.024 186 K CB -0.189 32.270 32.500 -0.068 0.000 1.370 186 K HN -0.109 nan 8.250 nan 0.000 0.619 187 S N 0.979 116.630 115.700 -0.082 0.000 2.387 187 S HA -0.068 4.399 4.470 -0.005 0.000 0.230 187 S C 1.228 175.800 174.600 -0.047 0.000 1.035 187 S CA 1.256 59.413 58.200 -0.072 0.000 1.014 187 S CB -0.151 62.998 63.200 -0.085 0.000 0.836 187 S HN 0.346 nan 8.310 nan 0.000 0.466 188 L N -0.678 120.526 121.223 -0.032 0.000 2.731 188 L HA 0.625 4.962 4.340 -0.005 0.000 0.199 188 L C 0.044 176.904 176.870 -0.017 0.000 1.976 188 L CA -1.041 53.788 54.840 -0.017 0.000 2.802 188 L CB -0.688 41.369 42.059 -0.003 0.000 2.882 188 L HN 0.033 nan 8.230 nan 0.000 0.651 189 D N -0.709 119.689 120.400 -0.002 0.000 2.564 189 D HA 0.314 4.951 4.640 -0.005 0.000 0.273 189 D C -2.428 173.861 176.300 -0.018 0.000 1.192 189 D CA -1.270 52.722 54.000 -0.012 0.000 1.080 189 D CB 0.159 40.956 40.800 -0.005 0.000 1.160 189 D HN 0.217 nan 8.370 nan 0.000 0.607 190 P HA 0.035 nan 4.420 nan 0.000 0.235 190 P C -0.923 176.349 177.300 -0.048 0.000 1.670 190 P CA 0.214 63.266 63.100 -0.081 0.000 1.017 190 P CB -0.227 31.385 31.700 -0.146 0.000 1.945 191 E N 0.722 120.938 120.200 0.026 0.000 2.608 191 E HA -0.105 4.242 4.350 -0.005 0.000 0.259 191 E C 1.078 177.769 176.600 0.153 0.000 0.951 191 E CA 0.358 56.836 56.400 0.131 0.000 0.945 191 E CB 0.075 29.833 29.700 0.096 0.000 0.916 191 E HN 0.284 nan 8.360 nan 0.000 0.477 192 F N 1.637 121.549 119.950 -0.063 0.000 2.094 192 F HA -0.343 4.181 4.527 -0.005 0.000 0.296 192 F C 2.188 177.937 175.800 -0.085 0.000 1.070 192 F CA 1.164 59.121 58.000 -0.071 0.000 1.255 192 F CB -0.818 38.152 39.000 -0.050 0.000 1.000 192 F HN 0.470 nan 8.300 nan 0.000 0.490 193 L N -0.540 120.759 121.223 0.127 0.000 2.021 193 L HA -0.327 4.010 4.340 -0.005 0.000 0.215 193 L C 2.481 179.272 176.870 -0.131 0.000 1.074 193 L CA 2.189 57.043 54.840 0.023 0.000 0.760 193 L CB -0.673 41.428 42.059 0.070 0.000 0.889 193 L HN 0.311 nan 8.230 nan 0.000 0.433 194 N N -0.136 118.480 118.700 -0.140 0.000 2.405 194 N HA -0.096 4.641 4.740 -0.005 0.000 0.175 194 N C 1.784 177.156 175.510 -0.231 0.000 1.051 194 N CA 0.354 53.248 53.050 -0.260 0.000 0.899 194 N CB 0.325 38.732 38.487 -0.133 0.000 1.000 194 N HN 0.164 nan 8.380 nan 0.000 0.451 195 L N 1.282 122.380 121.223 -0.208 0.000 2.109 195 L HA 0.125 4.462 4.340 -0.005 0.000 0.207 195 L C 1.852 178.565 176.870 -0.262 0.000 1.086 195 L CA 1.315 55.973 54.840 -0.302 0.000 0.760 195 L CB -0.382 41.430 42.059 -0.411 0.000 0.910 195 L HN 0.111 nan 8.230 nan 0.000 0.437 196 I N -1.394 119.074 120.570 -0.169 0.000 2.852 196 I HA -0.075 4.092 4.170 -0.005 0.000 0.264 196 I C 2.186 178.250 176.117 -0.088 0.000 1.179 196 I CA 0.166 61.405 61.300 -0.100 0.000 1.480 196 I CB -0.349 37.646 38.000 -0.008 0.000 1.111 196 I HN 0.116 nan 8.210 nan 0.000 0.441 197 K N 0.811 121.129 120.400 -0.137 0.000 2.148 197 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 197 K C 2.246 178.797 176.600 -0.082 0.000 1.050 197 K CA 1.130 57.330 56.287 -0.145 0.000 0.942 197 K CB -0.196 32.095 32.500 -0.349 0.000 0.724 197 K HN 0.118 nan 8.250 nan 0.000 0.446 198 S N 0.677 116.308 115.700 -0.115 0.000 2.423 198 S HA -0.001 4.465 4.470 -0.005 0.000 0.231 198 S C 1.884 176.481 174.600 -0.005 0.000 1.014 198 S CA 0.440 58.609 58.200 -0.052 0.000 0.965 198 S CB -0.058 62.973 63.200 -0.282 0.000 0.785 198 S HN 0.290 nan 8.310 nan 0.000 0.495 199 L N 1.548 122.741 121.223 -0.051 0.000 2.450 199 L HA -0.003 4.334 4.340 -0.005 0.000 0.224 199 L C 2.204 179.115 176.870 0.067 0.000 1.149 199 L CA 0.852 55.687 54.840 -0.009 0.000 0.816 199 L CB -0.437 41.603 42.059 -0.030 0.000 0.932 199 L HN 0.324 nan 8.230 nan 0.000 0.449 200 S N -0.389 115.365 115.700 0.090 0.000 2.894 200 S HA -0.148 4.319 4.470 -0.005 0.000 0.231 200 S C 1.265 176.022 174.600 0.262 0.000 0.971 200 S CA 0.425 58.711 58.200 0.143 0.000 1.005 200 S CB -0.410 62.863 63.200 0.123 0.000 0.799 200 S HN 0.405 nan 8.310 nan 0.000 0.527 201 D N 2.315 122.867 120.400 0.252 0.000 2.106 201 D HA -0.136 4.501 4.640 -0.005 0.000 0.194 201 D C 0.907 177.551 176.300 0.574 0.000 0.988 201 D CA 2.014 56.207 54.000 0.322 0.000 0.845 201 D CB 0.058 40.920 40.800 0.104 0.000 0.990 201 D HN 0.751 nan 8.370 nan 0.000 0.448 202 D N -2.545 118.059 120.400 0.340 0.000 2.704 202 D HA 0.104 4.741 4.640 -0.005 0.000 0.291 202 D C 0.474 176.860 176.300 0.144 0.000 1.610 202 D CA 0.345 54.502 54.000 0.263 0.000 0.807 202 D CB -0.201 40.775 40.800 0.293 0.000 1.233 202 D HN 0.126 nan 8.370 nan 0.000 0.445 203 S N -1.311 114.460 115.700 0.118 0.000 2.514 203 S HA 0.097 4.564 4.470 -0.005 0.000 0.223 203 S C 1.079 175.714 174.600 0.059 0.000 1.046 203 S CA 0.138 58.383 58.200 0.075 0.000 0.914 203 S CB 0.310 63.546 63.200 0.060 0.000 0.807 203 S HN 0.062 nan 8.310 nan 0.000 0.497 204 D N 1.930 122.368 120.400 0.064 0.000 2.458 204 D HA 0.164 4.801 4.640 -0.005 0.000 0.252 204 D C 0.797 177.124 176.300 0.044 0.000 1.221 204 D CA 0.585 54.614 54.000 0.050 0.000 0.985 204 D CB -0.473 40.356 40.800 0.049 0.000 1.050 204 D HN 0.376 nan 8.370 nan 0.000 0.411 205 S N -0.174 115.556 115.700 0.050 0.000 2.592 205 S HA 0.073 4.540 4.470 -0.005 0.000 0.271 205 S C 0.682 175.298 174.600 0.027 0.000 1.326 205 S CA -0.390 57.832 58.200 0.036 0.000 1.024 205 S CB 0.952 64.176 63.200 0.039 0.000 0.921 205 S HN 0.009 nan 8.310 nan 0.000 0.527 206 S N 2.909 118.613 115.700 0.007 0.000 2.942 206 S HA 0.092 4.559 4.470 -0.005 0.000 0.244 206 S C -0.451 174.129 174.600 -0.033 0.000 1.011 206 S CA 0.005 58.200 58.200 -0.009 0.000 1.102 206 S CB -0.463 62.726 63.200 -0.017 0.000 0.812 206 S HN 0.578 nan 8.310 nan 0.000 0.486 207 D N 1.854 122.240 120.400 -0.023 0.000 2.485 207 D HA 0.201 4.838 4.640 -0.005 0.000 0.256 207 D C -0.588 175.676 176.300 -0.060 0.000 1.141 207 D CA -0.292 53.673 54.000 -0.058 0.000 0.942 207 D CB 0.997 41.775 40.800 -0.036 0.000 1.003 207 D HN 0.136 nan 8.370 nan 0.000 0.507 208 L N 2.194 123.335 121.223 -0.137 0.000 2.955 208 L HA 0.134 4.471 4.340 -0.005 0.000 0.238 208 L C 0.454 176.991 176.870 -0.556 0.000 1.359 208 L CA 0.128 54.795 54.840 -0.287 0.000 1.214 208 L CB -0.170 41.759 42.059 -0.217 0.000 1.600 208 L HN 0.141 nan 8.230 nan 0.000 0.442 209 L N 1.022 122.034 121.223 -0.351 0.000 2.828 209 L HA 0.253 4.590 4.340 -0.005 0.000 0.233 209 L C 0.192 177.024 176.870 -0.063 0.000 1.250 209 L CA 0.100 54.775 54.840 -0.274 0.000 1.125 209 L CB -0.256 41.616 42.059 -0.311 0.000 1.432 209 L HN 0.302 nan 8.230 nan 0.000 0.444 210 F N -2.484 117.507 119.950 0.068 0.000 2.772 210 F HA 0.389 4.913 4.527 -0.005 0.000 0.302 210 F C 1.558 177.373 175.800 0.024 0.000 1.136 210 F CA -0.505 57.488 58.000 -0.011 0.000 1.322 210 F CB -0.823 38.183 39.000 0.010 0.000 0.967 210 F HN 0.148 nan 8.300 nan 0.000 0.513 211 S N 0.570 116.388 115.700 0.196 0.000 2.555 211 S HA -0.129 4.337 4.470 -0.005 0.000 0.230 211 S C 1.733 176.415 174.600 0.136 0.000 0.978 211 S CA 1.282 59.605 58.200 0.206 0.000 0.934 211 S CB -0.268 62.999 63.200 0.111 0.000 0.766 211 S HN 0.746 nan 8.310 nan 0.000 0.533 212 Q N 0.676 120.510 119.800 0.056 0.000 2.302 212 Q HA 0.047 4.384 4.340 -0.005 0.000 0.202 212 Q C 1.818 177.785 176.000 -0.055 0.000 0.936 212 Q CA 0.785 56.546 55.803 -0.069 0.000 0.886 212 Q CB -0.271 28.306 28.738 -0.269 0.000 0.986 212 Q HN 0.701 nan 8.270 nan 0.000 0.487 213 K N -0.445 119.910 120.400 -0.075 0.000 2.425 213 K HA 0.206 4.522 4.320 -0.005 0.000 0.201 213 K C -0.027 176.695 176.600 0.203 0.000 1.128 213 K CA -0.154 56.084 56.287 -0.083 0.000 1.000 213 K CB 0.492 32.772 32.500 -0.367 0.000 0.961 213 K HN 0.049 nan 8.250 nan 0.000 0.555 214 F N 2.027 122.059 119.950 0.137 0.000 2.366 214 F HA 0.361 4.884 4.527 -0.005 0.000 0.357 214 F C 0.733 176.616 175.800 0.138 0.000 1.107 214 F CA -1.190 56.854 58.000 0.073 0.000 1.208 214 F CB 1.360 40.299 39.000 -0.102 0.000 1.464 214 F HN -0.054 nan 8.300 nan 0.000 0.501 215 K N 2.068 122.625 120.400 0.263 0.000 3.533 215 K HA 0.043 4.360 4.320 -0.005 0.000 0.215 215 K C 1.888 178.559 176.600 0.118 0.000 1.143 215 K CA 0.820 57.216 56.287 0.183 0.000 1.479 215 K CB -0.319 32.259 32.500 0.129 0.000 2.075 215 K HN 0.415 nan 8.250 nan 0.000 0.476 216 E N 0.502 120.746 120.200 0.073 0.000 2.204 216 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 216 E C 1.071 177.687 176.600 0.026 0.000 0.990 216 E CA 1.089 57.514 56.400 0.042 0.000 0.821 216 E CB 0.009 29.722 29.700 0.023 0.000 0.750 216 E HN 0.100 nan 8.360 nan 0.000 0.477 217 K N 0.045 120.454 120.400 0.015 0.000 2.352 217 K HA 0.138 4.455 4.320 -0.005 0.000 0.194 217 K C 0.521 177.090 176.600 -0.051 0.000 1.038 217 K CA 0.072 56.344 56.287 -0.024 0.000 1.023 217 K CB 0.726 33.188 32.500 -0.064 0.000 0.840 217 K HN 0.153 nan 8.250 nan 0.000 0.519 218 L N 1.892 123.089 121.223 -0.043 0.000 2.613 218 L HA 0.142 4.479 4.340 -0.005 0.000 0.275 218 L C 0.063 176.945 176.870 0.019 0.000 1.453 218 L CA 0.165 54.945 54.840 -0.100 0.000 0.725 218 L CB 0.356 42.129 42.059 -0.476 0.000 1.013 218 L HN 0.068 nan 8.230 nan 0.000 0.520 219 E N -0.180 120.066 120.200 0.077 0.000 2.451 219 E HA 0.062 4.409 4.350 -0.005 0.000 0.194 219 E C 0.332 176.986 176.600 0.089 0.000 1.027 219 E CA -0.364 56.126 56.400 0.150 0.000 0.914 219 E CB 0.324 30.099 29.700 0.125 0.000 1.054 219 E HN 0.357 nan 8.360 nan 0.000 0.461 220 L N 2.356 123.592 121.223 0.022 0.000 2.648 220 L HA 0.208 4.544 4.340 -0.005 0.000 0.238 220 L C 0.482 177.345 176.870 -0.012 0.000 1.316 220 L CA -0.133 54.682 54.840 -0.042 0.000 1.241 220 L CB -0.396 41.569 42.059 -0.158 0.000 1.499 220 L HN -0.013 nan 8.230 nan 0.000 0.411 221 N N 0.616 119.364 118.700 0.080 0.000 2.396 221 N HA -0.057 4.680 4.740 -0.005 0.000 0.180 221 N C -0.077 175.473 175.510 0.067 0.000 1.028 221 N CA 0.608 53.745 53.050 0.145 0.000 0.893 221 N CB -0.055 38.569 38.487 0.229 0.000 0.967 221 N HN 0.563 nan 8.380 nan 0.000 0.440 222 N N 1.936 120.647 118.700 0.018 0.000 3.303 222 N HA 0.053 4.790 4.740 -0.005 0.000 0.304 222 N C -0.393 175.081 175.510 -0.061 0.000 1.302 222 N CA 0.345 53.388 53.050 -0.011 0.000 1.213 222 N CB 0.401 38.880 38.487 -0.013 0.000 1.481 222 N HN 0.041 nan 8.380 nan 0.000 0.546 223 K N 0.538 120.902 120.400 -0.060 0.000 2.545 223 K HA 0.065 4.381 4.320 -0.005 0.000 0.291 223 K C -1.239 175.337 176.600 -0.038 0.000 1.093 223 K CA -0.221 56.000 56.287 -0.110 0.000 1.012 223 K CB 0.750 33.078 32.500 -0.287 0.000 1.354 223 K HN -0.017 nan 8.250 nan 0.000 0.460 224 S N 4.794 120.489 115.700 -0.008 0.000 2.507 224 S HA 0.163 4.629 4.470 -0.005 0.000 0.299 224 S C 1.029 175.673 174.600 0.072 0.000 1.214 224 S CA -0.147 58.069 58.200 0.027 0.000 1.137 224 S CB -0.469 62.739 63.200 0.015 0.000 1.009 224 S HN 0.372 nan 8.310 nan 0.000 0.512 225 I N 3.214 123.854 120.570 0.117 0.000 2.426 225 I HA 0.047 4.214 4.170 -0.005 0.000 0.282 225 I C 1.015 177.127 176.117 -0.008 0.000 1.064 225 I CA -0.099 61.317 61.300 0.194 0.000 2.047 225 I CB -0.371 37.750 38.000 0.201 0.000 1.497 225 I HN 0.500 nan 8.210 nan 0.000 0.899 226 D N 2.326 122.711 120.400 -0.025 0.000 2.685 226 D HA 0.225 4.861 4.640 -0.005 0.000 0.257 226 D C 1.587 177.778 176.300 -0.182 0.000 1.472 226 D CA 0.819 54.737 54.000 -0.136 0.000 1.125 226 D CB 0.473 41.205 40.800 -0.113 0.000 0.969 226 D HN 0.261 nan 8.370 nan 0.000 0.281 227 I N 0.349 120.842 120.570 -0.128 0.000 4.288 227 I HA 0.076 4.243 4.170 -0.005 0.000 0.331 227 I C 0.814 176.906 176.117 -0.041 0.000 1.322 227 I CA 0.033 61.259 61.300 -0.124 0.000 1.149 227 I CB 0.193 38.122 38.000 -0.118 0.000 1.112 227 I HN -0.065 nan 8.210 nan 0.000 0.403 228 N N 1.101 119.805 118.700 0.005 0.000 2.396 228 N HA -0.143 4.594 4.740 -0.005 0.000 0.180 228 N C 1.210 176.815 175.510 0.159 0.000 1.028 228 N CA 1.312 54.398 53.050 0.060 0.000 0.893 228 N CB 0.066 38.586 38.487 0.054 0.000 0.967 228 N HN 0.447 nan 8.380 nan 0.000 0.440 229 F N -1.128 118.795 119.950 -0.045 0.000 2.897 229 F HA 0.403 4.927 4.527 -0.005 0.000 0.364 229 F C 1.234 177.050 175.800 0.026 0.000 0.940 229 F CA -0.505 57.486 58.000 -0.015 0.000 1.106 229 F CB -0.271 38.721 39.000 -0.015 0.000 1.034 229 F HN -0.123 nan 8.300 nan 0.000 0.583 230 I N 1.598 121.923 120.570 -0.408 0.000 2.335 230 I HA -0.311 3.856 4.170 -0.005 0.000 0.251 230 I C 1.868 177.867 176.117 -0.197 0.000 1.129 230 I CA 1.635 62.651 61.300 -0.473 0.000 1.402 230 I CB -0.182 37.467 38.000 -0.584 0.000 1.069 230 I HN 0.207 nan 8.210 nan 0.000 0.424 231 K N 0.435 120.754 120.400 -0.135 0.000 1.969 231 K HA -0.291 4.026 4.320 -0.005 0.000 0.216 231 K C 1.917 178.499 176.600 -0.029 0.000 1.048 231 K CA 1.898 58.147 56.287 -0.064 0.000 0.948 231 K CB -0.516 31.960 32.500 -0.039 0.000 0.726 231 K HN 0.138 nan 8.250 nan 0.000 0.442 232 E N 1.350 121.546 120.200 -0.007 0.000 2.245 232 E HA -0.236 4.111 4.350 -0.005 0.000 0.217 232 E C 0.128 176.727 176.600 -0.003 0.000 1.069 232 E CA 1.646 58.062 56.400 0.026 0.000 0.877 232 E CB -0.069 29.699 29.700 0.112 0.000 0.757 232 E HN 0.243 nan 8.360 nan 0.000 0.464 233 N N 0.024 118.694 118.700 -0.050 0.000 2.660 233 N HA 0.109 4.846 4.740 -0.005 0.000 0.316 233 N C 0.919 176.399 175.510 -0.051 0.000 1.774 233 N CA 0.199 53.190 53.050 -0.099 0.000 0.946 233 N CB 0.467 38.814 38.487 -0.233 0.000 1.322 233 N HN 0.292 nan 8.380 nan 0.000 0.492 234 L N -1.101 120.141 121.223 0.031 0.000 2.081 234 L HA -0.183 4.154 4.340 -0.005 0.000 0.212 234 L C 2.237 179.114 176.870 0.011 0.000 1.080 234 L CA 1.860 56.748 54.840 0.081 0.000 0.754 234 L CB -1.651 40.413 42.059 0.009 0.000 0.893 234 L HN 0.089 nan 8.230 nan 0.000 0.433 235 T N -2.438 112.070 114.554 -0.077 0.000 2.635 235 T HA -0.290 4.057 4.350 -0.005 0.000 0.267 235 T C 1.818 176.306 174.700 -0.355 0.000 1.040 235 T CA 1.656 63.647 62.100 -0.181 0.000 1.156 235 T CB -0.708 68.096 68.868 -0.106 0.000 0.863 235 T HN 0.553 nan 8.240 nan 0.000 0.430 236 E N 0.283 120.326 120.200 -0.261 0.000 2.153 236 E HA -0.087 4.260 4.350 -0.005 0.000 0.194 236 E C 1.265 177.727 176.600 -0.231 0.000 0.988 236 E CA 0.845 57.145 56.400 -0.167 0.000 0.811 236 E CB -0.184 29.282 29.700 -0.390 0.000 0.746 236 E HN 0.651 nan 8.360 nan 0.000 0.466 237 F N 0.764 120.722 119.950 0.014 0.000 2.816 237 F HA 0.054 4.578 4.527 -0.005 0.000 0.302 237 F C 2.120 177.989 175.800 0.115 0.000 1.178 237 F CA 0.442 58.503 58.000 0.102 0.000 1.421 237 F CB 0.068 39.069 39.000 0.002 0.000 1.114 237 F HN 0.022 nan 8.300 nan 0.000 0.573 238 Q N -1.216 118.639 119.800 0.092 0.000 2.387 238 Q HA -0.024 4.312 4.340 -0.005 0.000 0.208 238 Q C 1.787 177.864 176.000 0.128 0.000 0.935 238 Q CA 0.351 56.200 55.803 0.075 0.000 0.891 238 Q CB -0.204 28.474 28.738 -0.100 0.000 1.007 238 Q HN 0.387 nan 8.270 nan 0.000 0.548 239 H N 0.652 119.812 119.070 0.149 0.000 2.496 239 H HA -0.135 4.418 4.556 -0.005 0.000 0.296 239 H C 1.657 177.080 175.328 0.158 0.000 1.107 239 H CA 1.464 57.594 56.048 0.137 0.000 1.263 239 H CB -0.038 29.788 29.762 0.105 0.000 1.369 239 H HN 0.333 nan 8.280 nan 0.000 0.541 240 A N 0.496 123.503 122.820 0.312 0.000 1.884 240 A HA -0.014 4.303 4.320 -0.005 0.000 0.212 240 A C 2.171 179.901 177.584 0.244 0.000 1.265 240 A CA 0.350 52.530 52.037 0.238 0.000 0.626 240 A CB -1.006 18.162 19.000 0.280 0.000 0.943 240 A HN 0.254 nan 8.150 nan 0.000 0.466 241 F N 2.070 122.146 119.950 0.210 0.000 2.225 241 F HA -0.239 4.285 4.527 -0.005 0.000 0.302 241 F C 2.300 178.244 175.800 0.240 0.000 1.068 241 F CA 1.788 59.929 58.000 0.236 0.000 1.327 241 F CB -0.054 39.081 39.000 0.225 0.000 1.043 241 F HN 0.208 nan 8.300 nan 0.000 0.506 242 S N 0.921 116.789 115.700 0.280 0.000 2.329 242 S HA -0.133 4.334 4.470 -0.005 0.000 0.215 242 S C 2.021 176.740 174.600 0.198 0.000 1.031 242 S CA 1.412 59.740 58.200 0.213 0.000 0.985 242 S CB -0.770 62.546 63.200 0.195 0.000 0.917 242 S HN 0.387 nan 8.310 nan 0.000 0.441 243 L N 1.500 122.825 121.223 0.169 0.000 2.129 243 L HA -0.195 4.141 4.340 -0.005 0.000 0.212 243 L C 2.754 179.737 176.870 0.189 0.000 1.087 243 L CA 1.159 56.102 54.840 0.172 0.000 0.757 243 L CB -0.784 41.323 42.059 0.080 0.000 0.896 243 L HN 0.342 nan 8.230 nan 0.000 0.434 244 A N -0.165 122.701 122.820 0.076 0.000 1.898 244 A HA -0.247 4.070 4.320 -0.005 0.000 0.216 244 A C 2.163 179.814 177.584 0.111 0.000 1.181 244 A CA 1.434 53.492 52.037 0.035 0.000 0.620 244 A CB -0.739 18.234 19.000 -0.045 0.000 0.819 244 A HN 0.391 nan 8.150 nan 0.000 0.442 245 F N 2.116 122.022 119.950 -0.072 0.000 2.102 245 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 245 F C 2.767 178.745 175.800 0.297 0.000 1.105 245 F CA 2.130 60.177 58.000 0.079 0.000 1.239 245 F CB -0.380 38.586 39.000 -0.057 0.000 0.991 245 F HN 0.314 nan 8.300 nan 0.000 0.474 246 S N -0.836 115.124 115.700 0.434 0.000 2.400 246 S HA -0.265 4.202 4.470 -0.005 0.000 0.232 246 S C 1.884 176.607 174.600 0.206 0.000 1.025 246 S CA 1.398 59.782 58.200 0.307 0.000 0.993 246 S CB -1.291 62.032 63.200 0.206 0.000 0.808 246 S HN 0.502 nan 8.310 nan 0.000 0.478 247 Y N 0.257 120.609 120.300 0.088 0.000 2.176 247 Y HA 0.094 4.640 4.550 -0.005 0.000 0.291 247 Y C 2.453 178.376 175.900 0.038 0.000 1.122 247 Y CA 0.840 58.981 58.100 0.068 0.000 1.128 247 Y CB -1.042 37.385 38.460 -0.056 0.000 1.005 247 Y HN 0.283 nan 8.280 nan 0.000 0.509 248 Y N -0.903 119.390 120.300 -0.012 0.000 2.241 248 Y HA -0.308 4.239 4.550 -0.005 0.000 0.286 248 Y C 1.255 176.801 175.900 -0.591 0.000 1.166 248 Y CA 1.824 59.722 58.100 -0.337 0.000 1.203 248 Y CB -0.403 37.698 38.460 -0.598 0.000 0.977 248 Y HN 0.088 nan 8.280 nan 0.000 0.529 249 F N -0.960 118.942 119.950 -0.081 0.000 2.720 249 F HA 0.398 4.922 4.527 -0.005 0.000 0.301 249 F C 1.412 177.153 175.800 -0.099 0.000 1.103 249 F CA -0.003 57.917 58.000 -0.134 0.000 1.291 249 F CB -0.513 38.320 39.000 -0.279 0.000 1.086 249 F HN -0.086 nan 8.300 nan 0.000 0.592 250 A N 2.995 125.855 122.820 0.067 0.000 2.565 250 A HA 0.049 4.366 4.320 -0.005 0.000 0.237 250 A C -1.035 176.486 177.584 -0.106 0.000 1.053 250 A CA -0.781 51.238 52.037 -0.029 0.000 0.755 250 A CB -0.346 18.590 19.000 -0.107 0.000 0.980 250 A HN 0.119 nan 8.150 nan 0.000 0.506 251 P HA -0.191 nan 4.420 nan 0.000 0.221 251 P C 0.279 177.491 177.300 -0.147 0.000 1.145 251 P CA 1.780 64.826 63.100 -0.089 0.000 0.795 251 P CB 0.162 31.830 31.700 -0.054 0.000 0.775 252 D N 0.301 120.538 120.400 -0.272 0.000 2.799 252 D HA -0.075 4.562 4.640 -0.005 0.000 0.267 252 D C 0.528 176.688 176.300 -0.235 0.000 1.468 252 D CA 0.313 54.143 54.000 -0.283 0.000 1.077 252 D CB -1.578 38.998 40.800 -0.374 0.000 1.065 252 D HN 0.233 nan 8.370 nan 0.000 0.359 253 H N 1.019 119.994 119.070 -0.159 0.000 3.205 253 H HA 0.388 4.940 4.556 -0.005 0.000 0.262 253 H C 1.092 176.352 175.328 -0.114 0.000 1.333 253 H CA -0.440 55.520 56.048 -0.147 0.000 1.499 253 H CB 0.283 29.912 29.762 -0.222 0.000 1.609 253 H HN 0.138 nan 8.280 nan 0.000 0.498 254 R N 1.762 122.287 120.500 0.041 0.000 2.194 254 R HA 0.020 4.357 4.340 -0.005 0.000 0.194 254 R C 0.829 177.137 176.300 0.013 0.000 0.985 254 R CA 0.927 57.002 56.100 -0.042 0.000 1.104 254 R CB -1.272 28.902 30.300 -0.211 0.000 1.092 254 R HN 0.471 nan 8.270 nan 0.000 0.555 255 T N 1.806 116.356 114.554 -0.007 0.000 2.833 255 T HA -0.025 4.322 4.350 -0.005 0.000 0.269 255 T C 2.095 176.809 174.700 0.025 0.000 1.054 255 T CA 1.360 63.444 62.100 -0.028 0.000 1.135 255 T CB -0.470 68.377 68.868 -0.036 0.000 0.869 255 T HN -0.032 nan 8.240 nan 0.000 0.466 256 V N 1.594 121.566 119.914 0.096 0.000 2.324 256 V HA -0.152 3.965 4.120 -0.005 0.000 0.250 256 V C 2.422 178.557 176.094 0.069 0.000 1.060 256 V CA 1.539 63.897 62.300 0.097 0.000 1.042 256 V CB -0.800 31.130 31.823 0.179 0.000 0.650 256 V HN 0.357 nan 8.190 nan 0.000 0.450 257 L N 0.190 121.489 121.223 0.127 0.000 2.141 257 L HA -0.138 4.198 4.340 -0.005 0.000 0.209 257 L C 2.359 179.313 176.870 0.141 0.000 1.094 257 L CA 2.163 57.073 54.840 0.116 0.000 0.763 257 L CB -0.582 41.610 42.059 0.221 0.000 0.908 257 L HN 0.455 nan 8.230 nan 0.000 0.437 258 E N -1.236 118.981 120.200 0.027 0.000 2.358 258 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 258 E C 1.897 178.397 176.600 -0.167 0.000 1.010 258 E CA 0.553 56.777 56.400 -0.294 0.000 0.856 258 E CB 0.102 29.363 29.700 -0.731 0.000 0.795 258 E HN 0.469 nan 8.360 nan 0.000 0.504 259 L N -0.370 120.841 121.223 -0.020 0.000 2.513 259 L HA 0.143 4.480 4.340 -0.005 0.000 0.222 259 L C 0.976 177.916 176.870 0.116 0.000 1.096 259 L CA 0.559 55.419 54.840 0.032 0.000 0.857 259 L CB 0.088 42.192 42.059 0.075 0.000 1.026 259 L HN 0.086 nan 8.230 nan 0.000 0.469 260 Y N -0.476 119.792 120.300 -0.053 0.000 2.435 260 Y HA 0.516 5.063 4.550 -0.005 0.000 0.251 260 Y C 1.291 177.168 175.900 -0.038 0.000 1.077 260 Y CA 0.175 58.243 58.100 -0.054 0.000 1.243 260 Y CB -0.539 37.876 38.460 -0.075 0.000 1.107 260 Y HN -0.055 nan 8.280 nan 0.000 0.496 261 A N 2.039 124.969 122.820 0.184 0.000 2.320 261 A HA 0.305 4.622 4.320 -0.005 0.000 0.287 261 A C -1.961 175.695 177.584 0.120 0.000 1.181 261 A CA -1.143 50.963 52.037 0.115 0.000 0.831 261 A CB -0.123 18.937 19.000 0.099 0.000 1.102 261 A HN 0.314 nan 8.150 nan 0.000 0.513 262 P HA -0.017 nan 4.420 nan 0.000 0.239 262 P C 0.353 177.760 177.300 0.179 0.000 1.188 262 P CA 0.611 63.772 63.100 0.102 0.000 0.794 262 P CB 0.605 32.334 31.700 0.048 0.000 0.937 263 D N -0.681 119.815 120.400 0.159 0.000 2.202 263 D HA 0.013 4.650 4.640 -0.005 0.000 0.214 263 D C 1.954 178.378 176.300 0.208 0.000 0.967 263 D CA 0.743 54.841 54.000 0.165 0.000 0.871 263 D CB -0.105 40.758 40.800 0.105 0.000 1.020 263 D HN -0.164 nan 8.370 nan 0.000 0.474 264 M N 0.447 120.163 119.600 0.193 0.000 2.255 264 M HA -0.174 4.303 4.480 -0.005 0.000 0.259 264 M C 2.072 178.500 176.300 0.213 0.000 1.071 264 M CA 0.822 56.259 55.300 0.229 0.000 1.074 264 M CB -1.091 31.606 32.600 0.161 0.000 1.384 264 M HN 0.097 nan 8.290 nan 0.000 0.415 265 F N 1.129 121.147 119.950 0.112 0.000 2.084 265 F HA -0.211 4.313 4.527 -0.005 0.000 0.296 265 F C 2.281 178.139 175.800 0.098 0.000 1.111 265 F CA 2.095 60.171 58.000 0.126 0.000 1.224 265 F CB -0.379 38.684 39.000 0.105 0.000 0.991 265 F HN 0.117 nan 8.300 nan 0.000 0.471 266 E N -0.523 119.752 120.200 0.125 0.000 2.153 266 E HA -0.246 4.101 4.350 -0.005 0.000 0.194 266 E C 2.063 178.622 176.600 -0.068 0.000 0.988 266 E CA 1.488 57.882 56.400 -0.011 0.000 0.811 266 E CB -0.823 28.986 29.700 0.181 0.000 0.746 266 E HN 0.599 nan 8.360 nan 0.000 0.466 267 Y N 0.380 120.614 120.300 -0.109 0.000 2.089 267 Y HA -0.221 4.326 4.550 -0.005 0.000 0.282 267 Y C 1.976 177.736 175.900 -0.234 0.000 1.139 267 Y CA 1.908 59.948 58.100 -0.099 0.000 1.123 267 Y CB -0.541 37.917 38.460 -0.004 0.000 0.980 267 Y HN 0.052 nan 8.280 nan 0.000 0.493 268 M N 0.621 119.948 119.600 -0.455 0.000 2.108 268 M HA -0.269 4.207 4.480 -0.005 0.000 0.261 268 M C 2.123 177.777 176.300 -1.076 0.000 1.066 268 M CA 1.599 56.398 55.300 -0.835 0.000 1.107 268 M CB -1.529 30.570 32.600 -0.835 0.000 1.356 268 M HN 0.456 nan 8.290 nan 0.000 0.406 269 N N 0.679 118.811 118.700 -0.947 0.000 2.043 269 N HA -0.205 4.532 4.740 -0.005 0.000 0.193 269 N C 1.667 176.879 175.510 -0.497 0.000 1.037 269 N CA 1.601 54.194 53.050 -0.762 0.000 0.851 269 N CB -0.044 38.050 38.487 -0.656 0.000 1.027 269 N HN 0.203 nan 8.380 nan 0.000 0.422 270 K N 1.137 121.318 120.400 -0.365 0.000 2.063 270 K HA -0.029 4.288 4.320 -0.005 0.000 0.208 270 K C 2.259 178.649 176.600 -0.350 0.000 1.048 270 K CA 0.862 57.003 56.287 -0.243 0.000 0.928 270 K CB -0.406 32.022 32.500 -0.119 0.000 0.713 270 K HN 0.183 nan 8.250 nan 0.000 0.442 271 L N 0.429 121.317 121.223 -0.558 0.000 2.013 271 L HA -0.244 4.093 4.340 -0.005 0.000 0.212 271 L C 2.634 178.945 176.870 -0.932 0.000 1.073 271 L CA 1.973 56.315 54.840 -0.830 0.000 0.753 271 L CB -0.487 40.856 42.059 -1.195 0.000 0.890 271 L HN 0.452 nan 8.230 nan 0.000 0.432 272 E N 0.310 120.039 120.200 -0.785 0.000 2.106 272 E HA -0.217 4.130 4.350 -0.005 0.000 0.192 272 E C 2.139 178.616 176.600 -0.204 0.000 0.984 272 E CA 0.823 56.978 56.400 -0.407 0.000 0.806 272 E CB 0.154 29.692 29.700 -0.270 0.000 0.750 272 E HN 0.352 nan 8.360 nan 0.000 0.458 273 K N -1.113 119.157 120.400 -0.216 0.000 2.144 273 K HA -0.188 4.129 4.320 -0.005 0.000 0.209 273 K C 1.463 178.022 176.600 -0.069 0.000 1.047 273 K CA 1.381 57.601 56.287 -0.112 0.000 0.927 273 K CB -0.053 32.381 32.500 -0.109 0.000 0.716 273 K HN 0.348 nan 8.250 nan 0.000 0.454 274 G N -1.915 106.831 108.800 -0.090 0.000 4.491 274 G HA2 -0.054 3.902 3.960 -0.005 0.000 0.216 274 G HA3 -0.054 3.902 3.960 -0.005 0.000 0.216 274 G C 0.912 175.803 174.900 -0.015 0.000 0.705 274 G CA 0.096 45.182 45.100 -0.024 0.000 0.832 274 G HN 0.316 nan 8.290 nan 0.000 0.602 275 G N 0.697 109.438 108.800 -0.098 0.000 2.462 275 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.220 275 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.220 275 G C 1.424 176.391 174.900 0.111 0.000 1.121 275 G CA 1.112 46.174 45.100 -0.064 0.000 0.758 275 G HN 0.452 nan 8.290 nan 0.000 0.559 276 F N 0.068 120.018 119.950 -0.000 0.000 2.335 276 F HA 0.092 4.616 4.527 -0.005 0.000 0.296 276 F C 2.600 178.405 175.800 0.009 0.000 1.091 276 F CA 0.728 58.739 58.000 0.017 0.000 1.399 276 F CB 0.207 39.230 39.000 0.039 0.000 1.067 276 F HN 0.233 nan 8.300 nan 0.000 0.520 277 E N 1.101 121.419 120.200 0.197 0.000 2.338 277 E HA -0.148 4.199 4.350 -0.005 0.000 0.197 277 E C 1.631 178.277 176.600 0.076 0.000 1.007 277 E CA 0.513 56.977 56.400 0.106 0.000 0.849 277 E CB 0.184 29.928 29.700 0.073 0.000 0.774 277 E HN 0.375 nan 8.360 nan 0.000 0.506 278 K N 0.808 121.261 120.400 0.087 0.000 1.981 278 K HA -0.172 4.145 4.320 -0.005 0.000 0.227 278 K C 2.074 178.701 176.600 0.046 0.000 1.030 278 K CA 1.765 58.088 56.287 0.059 0.000 1.042 278 K CB -0.420 32.119 32.500 0.066 0.000 0.749 278 K HN 0.163 nan 8.250 nan 0.000 0.445 279 I N 1.000 121.602 120.570 0.052 0.000 2.367 279 I HA -0.253 3.914 4.170 -0.005 0.000 0.256 279 I C 2.160 178.278 176.117 0.002 0.000 1.132 279 I CA 1.443 62.754 61.300 0.019 0.000 1.397 279 I CB -1.787 36.220 38.000 0.012 0.000 1.074 279 I HN 0.184 nan 8.210 nan 0.000 0.435 280 S N -0.134 115.577 115.700 0.018 0.000 2.727 280 S HA -0.051 4.416 4.470 -0.005 0.000 0.226 280 S C 1.441 176.042 174.600 0.002 0.000 0.963 280 S CA 0.598 58.799 58.200 0.003 0.000 0.950 280 S CB -0.116 63.095 63.200 0.019 0.000 0.779 280 S HN 0.475 nan 8.310 nan 0.000 0.532 281 E N 0.004 120.205 120.200 0.003 0.000 3.155 281 E HA 0.063 4.410 4.350 -0.005 0.000 0.208 281 E C 1.852 178.448 176.600 -0.006 0.000 1.060 281 E CA 0.968 57.368 56.400 0.000 0.000 1.522 281 E CB -0.449 29.256 29.700 0.008 0.000 1.433 281 E HN 0.550 nan 8.360 nan 0.000 0.709 282 S N 0.780 116.477 115.700 -0.005 0.000 2.537 282 S HA -0.070 4.397 4.470 -0.005 0.000 0.240 282 S C 1.732 176.320 174.600 -0.020 0.000 0.981 282 S CA 0.790 58.984 58.200 -0.011 0.000 0.948 282 S CB -0.023 63.173 63.200 -0.008 0.000 0.759 282 S HN 0.011 nan 8.310 nan 0.000 0.531 283 L N 0.312 121.520 121.223 -0.024 0.000 2.425 283 L HA 0.440 4.777 4.340 -0.005 0.000 0.215 283 L C 2.361 179.210 176.870 -0.034 0.000 1.065 283 L CA 0.891 55.709 54.840 -0.037 0.000 0.842 283 L CB -0.480 41.550 42.059 -0.049 0.000 1.033 283 L HN 0.179 nan 8.230 nan 0.000 0.474 284 K N 0.943 121.328 120.400 -0.026 0.000 2.025 284 K HA -0.175 4.142 4.320 -0.005 0.000 0.207 284 K C 2.060 178.647 176.600 -0.022 0.000 1.049 284 K CA 1.683 57.956 56.287 -0.023 0.000 0.933 284 K CB -0.041 32.449 32.500 -0.015 0.000 0.714 284 K HN 0.327 nan 8.250 nan 0.000 0.438 285 K N 0.207 120.597 120.400 -0.018 0.000 2.002 285 K HA -0.187 4.130 4.320 -0.005 0.000 0.209 285 K C 1.924 178.511 176.600 -0.020 0.000 1.048 285 K CA 1.813 58.090 56.287 -0.016 0.000 0.930 285 K CB -0.441 32.052 32.500 -0.013 0.000 0.714 285 K HN 0.236 nan 8.250 nan 0.000 0.438 286 E N 0.948 121.134 120.200 -0.023 0.000 2.515 286 E HA -0.060 4.287 4.350 -0.005 0.000 0.201 286 E C 1.649 178.231 176.600 -0.030 0.000 1.071 286 E CA 0.387 56.771 56.400 -0.026 0.000 0.880 286 E CB -0.173 29.510 29.700 -0.029 0.000 0.828 286 E HN 0.566 nan 8.360 nan 0.000 0.540 287 G N 0.552 109.333 108.800 -0.031 0.000 2.394 287 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.214 287 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.214 287 G C 1.521 176.402 174.900 -0.032 0.000 1.176 287 G CA 1.022 46.101 45.100 -0.034 0.000 0.786 287 G HN 0.274 nan 8.290 nan 0.000 0.533 288 V N -0.894 119.004 119.914 -0.028 0.000 2.249 288 V HA 0.003 4.120 4.120 -0.005 0.000 0.239 288 V C 2.261 178.341 176.094 -0.024 0.000 1.038 288 V CA 2.089 64.373 62.300 -0.027 0.000 1.005 288 V CB -1.312 30.496 31.823 -0.025 0.000 0.646 288 V HN 0.389 nan 8.190 nan 0.000 0.455 289 E N 0.856 121.044 120.200 -0.020 0.000 2.208 289 E HA -0.316 4.030 4.350 -0.005 0.000 0.202 289 E C 2.072 178.661 176.600 -0.018 0.000 1.014 289 E CA 2.166 58.556 56.400 -0.016 0.000 0.819 289 E CB -0.277 29.414 29.700 -0.015 0.000 0.735 289 E HN 0.752 nan 8.360 nan 0.000 0.469 290 K N 1.118 121.505 120.400 -0.023 0.000 1.978 290 K HA -0.141 4.176 4.320 -0.005 0.000 0.221 290 K C 0.568 177.153 176.600 -0.024 0.000 1.036 290 K CA 1.237 57.509 56.287 -0.025 0.000 0.996 290 K CB -0.133 32.348 32.500 -0.031 0.000 0.755 290 K HN -0.113 nan 8.250 nan 0.000 0.445 291 D N 1.302 121.685 120.400 -0.028 0.000 2.348 291 D HA 0.074 4.711 4.640 -0.005 0.000 0.259 291 D C -0.131 176.152 176.300 -0.029 0.000 1.296 291 D CA 0.288 54.270 54.000 -0.029 0.000 0.931 291 D CB 0.375 41.154 40.800 -0.033 0.000 1.067 291 D HN 0.171 nan 8.370 nan 0.000 0.503 292 R N 2.357 122.843 120.500 -0.023 0.000 3.176 292 R HA 0.544 4.881 4.340 -0.005 0.000 0.247 292 R C -0.626 175.665 176.300 -0.015 0.000 1.382 292 R CA -0.782 55.306 56.100 -0.020 0.000 1.040 292 R CB 0.620 30.916 30.300 -0.008 0.000 1.426 292 R HN 0.288 nan 8.270 nan 0.000 0.485 293 I N 2.001 122.574 120.570 0.005 0.000 2.328 293 I HA 0.124 4.291 4.170 -0.005 0.000 0.287 293 I C -0.226 175.910 176.117 0.032 0.000 1.012 293 I CA -0.707 60.605 61.300 0.020 0.000 1.195 293 I CB 1.335 39.369 38.000 0.056 0.000 1.350 293 I HN 0.306 nan 8.210 nan 0.000 0.464 294 D N 7.440 127.846 120.400 0.009 0.000 2.376 294 D HA 0.143 4.780 4.640 -0.005 0.000 0.278 294 D C -0.467 175.833 176.300 -0.000 0.000 1.384 294 D CA 0.278 54.280 54.000 0.004 0.000 1.033 294 D CB 0.307 41.105 40.800 -0.004 0.000 1.102 294 D HN 0.268 nan 8.370 nan 0.000 0.530 295 V N 1.666 121.581 119.914 0.000 0.000 2.823 295 V HA 0.549 4.666 4.120 -0.005 0.000 0.312 295 V C 0.082 176.164 176.094 -0.019 0.000 1.072 295 V CA -1.273 61.008 62.300 -0.031 0.000 0.937 295 V CB 1.696 33.477 31.823 -0.069 0.000 1.013 295 V HN 0.294 nan 8.190 nan 0.000 0.430 296 L N 0.905 122.117 121.223 -0.018 0.000 2.261 296 L HA 0.644 4.981 4.340 -0.005 0.000 0.289 296 L C 0.122 176.995 176.870 0.005 0.000 1.059 296 L CA -0.563 54.278 54.840 0.002 0.000 0.816 296 L CB 0.050 42.119 42.059 0.016 0.000 1.191 296 L HN 0.650 nan 8.230 nan 0.000 0.431 297 K N 2.243 122.644 120.400 0.003 0.000 2.179 297 K HA 0.745 5.062 4.320 -0.005 0.000 0.238 297 K C 0.694 177.308 176.600 0.023 0.000 1.033 297 K CA -0.130 56.162 56.287 0.007 0.000 0.926 297 K CB 0.705 33.203 32.500 -0.003 0.000 1.151 297 K HN 0.850 nan 8.250 nan 0.000 0.492 298 G N 0.727 109.535 108.800 0.013 0.000 2.752 298 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.234 298 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.234 298 G C 0.520 175.444 174.900 0.039 0.000 1.367 298 G CA 0.434 45.505 45.100 -0.049 0.000 0.879 298 G HN 0.827 nan 8.290 nan 0.000 0.563 299 E N -0.038 120.146 120.200 -0.026 0.000 2.455 299 E HA -0.108 4.239 4.350 -0.005 0.000 0.202 299 E C 2.233 178.877 176.600 0.073 0.000 1.045 299 E CA 1.406 57.836 56.400 0.050 0.000 0.872 299 E CB -0.197 29.497 29.700 -0.009 0.000 0.792 299 E HN 0.524 nan 8.360 nan 0.000 0.542 300 K N -0.528 119.906 120.400 0.056 0.000 2.211 300 K HA -0.087 4.229 4.320 -0.005 0.000 0.203 300 K C 1.838 178.491 176.600 0.087 0.000 1.050 300 K CA 0.887 57.205 56.287 0.051 0.000 0.945 300 K CB 0.124 32.642 32.500 0.031 0.000 0.732 300 K HN 0.127 nan 8.250 nan 0.000 0.451 301 A N 1.157 124.068 122.820 0.152 0.000 1.887 301 A HA -0.027 4.289 4.320 -0.005 0.000 0.210 301 A C 1.888 179.647 177.584 0.292 0.000 1.221 301 A CA 0.174 52.349 52.037 0.230 0.000 0.635 301 A CB -0.445 18.722 19.000 0.278 0.000 0.881 301 A HN 0.180 nan 8.150 nan 0.000 0.456 302 L N -0.301 121.165 121.223 0.404 0.000 2.468 302 L HA -0.201 4.135 4.340 -0.005 0.000 0.225 302 L C 1.909 178.792 176.870 0.022 0.000 1.139 302 L CA 1.746 56.739 54.840 0.256 0.000 0.792 302 L CB -0.350 41.950 42.059 0.400 0.000 0.916 302 L HN 0.169 nan 8.230 nan 0.000 0.446 303 K N -0.737 119.695 120.400 0.052 0.000 2.044 303 K HA 0.166 4.483 4.320 -0.005 0.000 0.204 303 K C 1.965 178.555 176.600 -0.016 0.000 1.045 303 K CA 1.300 57.592 56.287 0.008 0.000 0.951 303 K CB -0.508 32.006 32.500 0.024 0.000 0.738 303 K HN 0.394 nan 8.250 nan 0.000 0.443 304 A N 0.773 123.599 122.820 0.010 0.000 2.169 304 A HA -0.048 4.269 4.320 -0.005 0.000 0.212 304 A C 2.173 179.735 177.584 -0.037 0.000 1.153 304 A CA 1.407 53.447 52.037 0.005 0.000 0.756 304 A CB -0.359 18.663 19.000 0.037 0.000 0.813 304 A HN 0.306 nan 8.150 nan 0.000 0.471 305 S N -0.850 114.785 115.700 -0.109 0.000 2.372 305 S HA 0.029 4.496 4.470 -0.005 0.000 0.227 305 S C 1.840 176.235 174.600 -0.342 0.000 1.044 305 S CA 2.627 60.605 58.200 -0.370 0.000 1.050 305 S CB -0.434 62.146 63.200 -1.034 0.000 0.901 305 S HN 1.855 nan 8.310 nan 0.000 0.447 306 G N 0.477 109.120 108.800 -0.261 0.000 2.729 306 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 306 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 306 G C -0.001 174.771 174.900 -0.213 0.000 1.252 306 G CA 0.083 45.084 45.100 -0.165 0.000 0.751 306 G HN 0.647 nan 8.290 nan 0.000 0.527 307 L N 1.462 122.409 121.223 -0.460 0.000 2.586 307 L HA 0.283 4.619 4.340 -0.005 0.000 0.307 307 L C 1.310 178.044 176.870 -0.227 0.000 1.274 307 L CA 0.517 55.032 54.840 -0.543 0.000 0.857 307 L CB 0.186 41.623 42.059 -1.036 0.000 1.099 307 L HN 0.206 nan 8.230 nan 0.000 0.525 308 V N 5.182 125.112 119.914 0.027 0.000 2.455 308 V HA 0.084 4.201 4.120 -0.005 0.000 0.273 308 V C -1.237 174.757 176.094 -0.166 0.000 1.045 308 V CA -0.938 61.345 62.300 -0.029 0.000 0.976 308 V CB 1.082 32.917 31.823 0.021 0.000 0.993 308 V HN 0.735 nan 8.190 nan 0.000 0.475 309 P HA -0.217 nan 4.420 nan 0.000 0.217 309 P C 1.424 178.657 177.300 -0.113 0.000 1.158 309 P CA 1.501 64.554 63.100 -0.078 0.000 0.887 309 P CB 0.245 31.920 31.700 -0.042 0.000 0.792 310 E N -2.026 118.034 120.200 -0.234 0.000 2.204 310 E HA -0.218 4.128 4.350 -0.005 0.000 0.195 310 E C 1.841 178.300 176.600 -0.234 0.000 0.990 310 E CA 1.019 57.280 56.400 -0.232 0.000 0.821 310 E CB -0.476 29.044 29.700 -0.299 0.000 0.750 310 E HN 0.574 nan 8.360 nan 0.000 0.477 311 H N 0.185 119.111 119.070 -0.240 0.000 2.294 311 H HA 0.074 4.627 4.556 -0.005 0.000 0.306 311 H C 2.300 177.189 175.328 -0.730 0.000 1.065 311 H CA 0.598 56.322 56.048 -0.540 0.000 1.343 311 H CB -0.068 29.395 29.762 -0.500 0.000 1.396 311 H HN 0.149 nan 8.280 nan 0.000 0.506 312 A N 1.397 124.002 122.820 -0.358 0.000 1.915 312 A HA -0.310 4.007 4.320 -0.005 0.000 0.220 312 A C 1.903 179.501 177.584 0.024 0.000 1.198 312 A CA 2.398 54.304 52.037 -0.218 0.000 0.647 312 A CB -0.641 18.195 19.000 -0.274 0.000 0.825 312 A HN 0.457 nan 8.150 nan 0.000 0.456 313 D N -0.468 120.005 120.400 0.123 0.000 2.097 313 D HA -0.059 4.577 4.640 -0.005 0.000 0.195 313 D C 2.367 178.740 176.300 0.122 0.000 0.989 313 D CA 1.463 55.595 54.000 0.220 0.000 0.827 313 D CB -0.372 40.509 40.800 0.136 0.000 0.966 313 D HN 0.448 nan 8.370 nan 0.000 0.456 314 A N 0.848 123.662 122.820 -0.010 0.000 1.917 314 A HA -0.213 4.104 4.320 -0.005 0.000 0.219 314 A C 2.185 179.845 177.584 0.127 0.000 1.182 314 A CA 1.301 53.339 52.037 0.001 0.000 0.633 314 A CB -1.242 17.695 19.000 -0.105 0.000 0.819 314 A HN 0.242 nan 8.150 nan 0.000 0.448 315 F N -0.393 119.615 119.950 0.096 0.000 2.102 315 F HA -0.202 4.322 4.527 -0.005 0.000 0.298 315 F C 2.402 178.264 175.800 0.104 0.000 1.105 315 F CA 1.384 59.441 58.000 0.094 0.000 1.239 315 F CB -0.187 38.857 39.000 0.074 0.000 0.991 315 F HN 0.182 nan 8.300 nan 0.000 0.474 316 K N 1.122 121.720 120.400 0.331 0.000 2.163 316 K HA -0.324 3.993 4.320 -0.005 0.000 0.210 316 K C 2.105 178.820 176.600 0.191 0.000 1.048 316 K CA 1.900 58.348 56.287 0.269 0.000 0.928 316 K CB -0.219 32.472 32.500 0.319 0.000 0.716 316 K HN 0.187 nan 8.250 nan 0.000 0.459 317 K N 0.398 120.905 120.400 0.178 0.000 2.001 317 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 317 K C 2.056 178.735 176.600 0.131 0.000 1.048 317 K CA 1.594 57.963 56.287 0.137 0.000 0.932 317 K CB -0.141 32.434 32.500 0.126 0.000 0.715 317 K HN 0.032 nan 8.250 nan 0.000 0.437 318 I N 1.992 122.657 120.570 0.158 0.000 2.118 318 I HA -0.298 3.868 4.170 -0.005 0.000 0.241 318 I C 2.524 178.710 176.117 0.115 0.000 1.070 318 I CA 1.663 63.046 61.300 0.137 0.000 1.327 318 I CB -0.768 37.326 38.000 0.157 0.000 1.034 318 I HN 0.263 nan 8.210 nan 0.000 0.405 319 A N 0.688 123.579 122.820 0.119 0.000 1.870 319 A HA -0.325 3.992 4.320 -0.005 0.000 0.219 319 A C 2.469 180.096 177.584 0.071 0.000 1.224 319 A CA 2.543 54.629 52.037 0.082 0.000 0.650 319 A CB -0.877 18.161 19.000 0.063 0.000 0.836 319 A HN 0.380 nan 8.150 nan 0.000 0.454 320 R N -1.018 119.524 120.500 0.071 0.000 2.103 320 R HA -0.201 4.136 4.340 -0.005 0.000 0.234 320 R C 2.441 178.777 176.300 0.061 0.000 1.132 320 R CA 1.703 57.838 56.100 0.059 0.000 0.925 320 R CB -0.645 29.690 30.300 0.060 0.000 0.842 320 R HN 0.832 nan 8.270 nan 0.000 0.430 321 E N 1.021 121.261 120.200 0.067 0.000 2.068 321 E HA -0.248 4.099 4.350 -0.005 0.000 0.207 321 E C 1.912 178.545 176.600 0.055 0.000 1.032 321 E CA 1.688 58.124 56.400 0.060 0.000 0.839 321 E CB -0.113 29.627 29.700 0.068 0.000 0.758 321 E HN 0.310 nan 8.360 nan 0.000 0.457 322 L N 0.078 121.342 121.223 0.069 0.000 2.418 322 L HA 0.033 4.370 4.340 -0.005 0.000 0.218 322 L C 0.875 177.786 176.870 0.069 0.000 1.125 322 L CA 0.520 55.401 54.840 0.067 0.000 0.835 322 L CB -0.480 41.634 42.059 0.091 0.000 0.953 322 L HN 0.365 nan 8.230 nan 0.000 0.454 323 N N 1.059 119.812 118.700 0.088 0.000 2.643 323 N HA -0.163 4.573 4.740 -0.005 0.000 0.267 323 N C -0.452 175.198 175.510 0.233 0.000 1.158 323 N CA 0.483 53.612 53.050 0.131 0.000 0.684 323 N CB -0.387 38.149 38.487 0.081 0.000 0.879 323 N HN 0.392 nan 8.380 nan 0.000 0.553 324 T N -0.252 114.432 114.554 0.217 0.000 3.291 324 T HA 0.313 4.659 4.350 -0.005 0.000 0.344 324 T C -0.647 174.175 174.700 0.204 0.000 1.293 324 T CA -0.705 61.573 62.100 0.296 0.000 1.108 324 T CB 0.562 69.562 68.868 0.221 0.000 1.231 324 T HN 0.196 nan 8.240 nan 0.000 0.474 325 Y N 2.619 122.935 120.300 0.027 0.000 2.511 325 Y HA 0.486 5.032 4.550 -0.005 0.000 0.332 325 Y C 0.793 176.707 175.900 0.023 0.000 1.177 325 Y CA -0.706 57.387 58.100 -0.012 0.000 1.422 325 Y CB 0.362 38.783 38.460 -0.065 0.000 1.271 325 Y HN 0.573 nan 8.280 nan 0.000 0.550 326 I N 5.102 125.737 120.570 0.107 0.000 2.418 326 I HA 0.291 4.457 4.170 -0.005 0.000 0.287 326 I C -1.228 174.862 176.117 -0.044 0.000 1.008 326 I CA -0.638 60.652 61.300 -0.017 0.000 1.104 326 I CB 1.041 39.018 38.000 -0.038 0.000 1.264 326 I HN 0.258 nan 8.210 nan 0.000 0.438 327 L N 6.747 127.890 121.223 -0.133 0.000 2.346 327 L HA 0.612 4.949 4.340 -0.005 0.000 0.274 327 L C -0.777 175.972 176.870 -0.202 0.000 1.007 327 L CA -0.151 54.672 54.840 -0.029 0.000 0.818 327 L CB 1.264 43.391 42.059 0.114 0.000 1.284 327 L HN 0.279 nan 8.230 nan 0.000 0.424 328 F N 0.664 120.705 119.950 0.151 0.000 2.577 328 F HA 0.669 5.193 4.527 -0.005 0.000 0.318 328 F C 0.552 176.457 175.800 0.175 0.000 1.065 328 F CA -0.883 57.208 58.000 0.151 0.000 0.929 328 F CB 1.576 40.610 39.000 0.056 0.000 1.237 328 F HN 0.289 nan 8.300 nan 0.000 0.468 329 R N 0.758 121.485 120.500 0.379 0.000 2.541 329 R HA 0.434 4.771 4.340 -0.005 0.000 0.254 329 R C -2.568 173.867 176.300 0.225 0.000 1.130 329 R CA -1.770 54.512 56.100 0.302 0.000 1.152 329 R CB 0.126 30.608 30.300 0.304 0.000 1.222 329 R HN 0.226 nan 8.270 nan 0.000 0.579 330 P HA 0.011 nan 4.420 nan 0.000 0.267 330 P C -0.887 176.473 177.300 0.099 0.000 1.209 330 P CA 0.084 63.248 63.100 0.107 0.000 0.763 330 P CB 0.466 32.226 31.700 0.101 0.000 0.816 331 V N 3.723 123.667 119.914 0.050 0.000 2.364 331 V HA 0.196 4.313 4.120 -0.005 0.000 0.272 331 V C 0.770 176.892 176.094 0.046 0.000 1.036 331 V CA -1.001 61.344 62.300 0.075 0.000 0.880 331 V CB 0.569 32.432 31.823 0.066 0.000 0.991 331 V HN 0.537 nan 8.190 nan 0.000 0.460 332 N N 3.845 122.579 118.700 0.057 0.000 2.219 332 N HA -0.072 4.664 4.740 -0.005 0.000 0.263 332 N C 1.027 176.551 175.510 0.024 0.000 1.269 332 N CA 0.312 53.386 53.050 0.040 0.000 0.831 332 N CB 0.890 39.401 38.487 0.040 0.000 1.059 332 N HN 0.604 nan 8.380 nan 0.000 0.475 333 K N 3.058 123.468 120.400 0.017 0.000 2.097 333 K HA -0.057 4.260 4.320 -0.005 0.000 0.206 333 K C 1.182 177.786 176.600 0.007 0.000 1.049 333 K CA 0.871 57.162 56.287 0.007 0.000 0.933 333 K CB -0.047 32.458 32.500 0.008 0.000 0.717 333 K HN 0.395 nan 8.250 nan 0.000 0.442 334 L N -0.014 121.216 121.223 0.013 0.000 2.786 334 L HA -0.003 4.334 4.340 -0.005 0.000 0.250 334 L C 1.088 177.949 176.870 -0.015 0.000 1.151 334 L CA 0.851 55.695 54.840 0.008 0.000 0.910 334 L CB -0.928 41.144 42.059 0.022 0.000 1.082 334 L HN 0.209 nan 8.230 nan 0.000 0.433 335 A N -3.344 119.465 122.820 -0.019 0.000 2.664 335 A HA 0.121 4.438 4.320 -0.005 0.000 0.222 335 A C 1.877 179.446 177.584 -0.025 0.000 1.320 335 A CA 0.454 52.460 52.037 -0.052 0.000 1.029 335 A CB -0.101 18.868 19.000 -0.053 0.000 1.318 335 A HN 0.265 nan 8.150 nan 0.000 0.589 336 T N 1.744 116.299 114.554 0.001 0.000 2.624 336 T HA -0.209 4.138 4.350 -0.005 0.000 0.268 336 T C 1.718 176.430 174.700 0.019 0.000 1.041 336 T CA 2.053 64.164 62.100 0.020 0.000 1.159 336 T CB -0.327 68.540 68.868 -0.001 0.000 0.863 336 T HN 0.524 nan 8.240 nan 0.000 0.434 337 N N 1.055 119.755 118.700 -0.000 0.000 2.290 337 N HA 0.133 4.869 4.740 -0.005 0.000 0.179 337 N C 1.999 177.507 175.510 -0.003 0.000 1.016 337 N CA 0.516 53.566 53.050 0.000 0.000 0.871 337 N CB -0.400 38.085 38.487 -0.004 0.000 0.987 337 N HN 0.336 nan 8.380 nan 0.000 0.431 338 L N 1.088 122.288 121.223 -0.039 0.000 2.189 338 L HA -0.149 4.188 4.340 -0.005 0.000 0.214 338 L C 2.121 178.967 176.870 -0.040 0.000 1.097 338 L CA 0.882 55.669 54.840 -0.089 0.000 0.764 338 L CB -0.458 41.456 42.059 -0.241 0.000 0.900 338 L HN 0.132 nan 8.230 nan 0.000 0.436 339 I N -0.036 120.541 120.570 0.012 0.000 2.130 339 I HA -0.282 3.885 4.170 -0.005 0.000 0.234 339 I C 2.681 178.934 176.117 0.226 0.000 1.067 339 I CA 1.213 62.583 61.300 0.117 0.000 1.339 339 I CB -0.322 37.714 38.000 0.060 0.000 1.073 339 I HN 0.165 nan 8.210 nan 0.000 0.405 340 K N 0.921 121.420 120.400 0.166 0.000 2.107 340 K HA -0.291 4.026 4.320 -0.005 0.000 0.211 340 K C 2.285 178.931 176.600 0.077 0.000 1.049 340 K CA 2.146 58.510 56.287 0.128 0.000 0.927 340 K CB -0.223 32.280 32.500 0.004 0.000 0.714 340 K HN 0.255 nan 8.250 nan 0.000 0.452 341 S N -1.173 114.548 115.700 0.035 0.000 2.368 341 S HA -0.160 4.307 4.470 -0.005 0.000 0.226 341 S C 1.346 175.918 174.600 -0.046 0.000 1.044 341 S CA 2.107 60.304 58.200 -0.005 0.000 1.062 341 S CB -0.416 62.783 63.200 -0.002 0.000 0.931 341 S HN 0.698 nan 8.310 nan 0.000 0.440 342 G N -0.742 108.015 108.800 -0.071 0.000 2.276 342 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.177 342 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.177 342 G C -0.209 174.551 174.900 -0.234 0.000 1.017 342 G CA -0.121 44.820 45.100 -0.265 0.000 0.750 342 G HN 0.625 nan 8.290 nan 0.000 0.506 343 V N 1.621 121.482 119.914 -0.088 0.000 2.614 343 V HA 0.623 4.740 4.120 -0.005 0.000 0.291 343 V C 1.249 177.346 176.094 0.004 0.000 1.049 343 V CA 0.190 62.447 62.300 -0.071 0.000 1.038 343 V CB 1.037 32.778 31.823 -0.136 0.000 0.980 343 V HN 0.875 nan 8.190 nan 0.000 0.481 344 A N 4.354 127.171 122.820 -0.005 0.000 2.327 344 A HA 0.646 4.963 4.320 -0.005 0.000 0.255 344 A C 0.600 178.188 177.584 0.007 0.000 1.099 344 A CA 0.035 52.114 52.037 0.069 0.000 0.801 344 A CB 0.244 19.254 19.000 0.017 0.000 1.062 344 A HN 0.987 nan 8.150 nan 0.000 0.496 345 T N -1.013 113.526 114.554 -0.026 0.000 2.925 345 T HA 0.521 4.868 4.350 -0.005 0.000 0.285 345 T C -0.193 174.453 174.700 -0.091 0.000 1.021 345 T CA -0.860 61.181 62.100 -0.099 0.000 1.042 345 T CB 1.038 69.790 68.868 -0.193 0.000 1.037 345 T HN 0.716 nan 8.240 nan 0.000 0.481 346 K N 1.313 121.662 120.400 -0.085 0.000 2.447 346 K HA 0.389 4.706 4.320 -0.005 0.000 0.281 346 K C 0.817 177.360 176.600 -0.095 0.000 1.031 346 K CA -0.215 56.025 56.287 -0.079 0.000 1.019 346 K CB -0.227 32.236 32.500 -0.060 0.000 0.918 346 K HN 0.820 nan 8.250 nan 0.000 0.476 347 G N 3.004 111.739 108.800 -0.109 0.000 2.630 347 G HA2 0.186 4.143 3.960 -0.005 0.000 0.223 347 G HA3 0.186 4.143 3.960 -0.005 0.000 0.223 347 G C 0.548 175.387 174.900 -0.103 0.000 1.434 347 G CA -0.585 44.450 45.100 -0.108 0.000 1.057 347 G HN 0.630 nan 8.290 nan 0.000 0.570 348 L N 0.677 121.844 121.223 -0.094 0.000 2.307 348 L HA 0.053 4.390 4.340 -0.005 0.000 0.211 348 L C 2.711 179.399 176.870 -0.303 0.000 1.099 348 L CA 0.626 55.391 54.840 -0.125 0.000 0.816 348 L CB -0.254 41.803 42.059 -0.003 0.000 0.952 348 L HN 0.648 nan 8.230 nan 0.000 0.455 349 N N 0.082 118.610 118.700 -0.287 0.000 2.205 349 N HA -0.113 4.624 4.740 -0.005 0.000 0.186 349 N C 0.521 175.834 175.510 -0.329 0.000 1.015 349 N CA 0.689 53.498 53.050 -0.401 0.000 0.862 349 N CB -0.225 37.929 38.487 -0.553 0.000 0.986 349 N HN 0.134 nan 8.380 nan 0.000 0.429 350 V N 1.003 120.708 119.914 -0.348 0.000 2.483 350 V HA 0.164 4.281 4.120 -0.005 0.000 0.295 350 V C -0.597 175.226 176.094 -0.452 0.000 1.035 350 V CA -0.561 61.583 62.300 -0.261 0.000 0.896 350 V CB 1.370 33.118 31.823 -0.124 0.000 0.986 350 V HN 0.232 nan 8.190 nan 0.000 0.447 351 H N 1.795 120.851 119.070 -0.022 0.000 2.510 351 H HA 0.433 4.989 4.556 -0.000 0.000 0.266 351 H C 0.878 176.190 175.328 -0.028 0.000 1.146 351 H CA 0.183 56.209 56.048 -0.036 0.000 0.993 351 H CB 0.759 30.486 29.762 -0.059 0.000 1.727 351 H HN 0.787 nan 8.280 nan 0.000 0.590 352 G N 0.574 109.400 108.800 0.043 0.000 2.572 352 G HA2 0.242 4.199 3.960 -0.005 0.000 0.261 352 G HA3 0.242 4.199 3.960 -0.005 0.000 0.261 352 G C -0.222 174.698 174.900 0.033 0.000 1.197 352 G CA -0.741 44.378 45.100 0.032 0.000 0.870 352 G HN 0.035 nan 8.290 nan 0.000 0.548 353 K N 0.739 121.162 120.400 0.039 0.000 2.172 353 K HA 0.331 4.648 4.320 -0.005 0.000 0.276 353 K C 0.680 177.317 176.600 0.061 0.000 1.013 353 K CA -0.398 55.920 56.287 0.052 0.000 0.913 353 K CB 1.664 34.203 32.500 0.064 0.000 1.055 353 K HN 0.442 nan 8.250 nan 0.000 0.461 354 S N 1.065 116.801 115.700 0.060 0.000 2.618 354 S HA 0.195 4.662 4.470 -0.005 0.000 0.254 354 S C 0.146 174.798 174.600 0.086 0.000 1.284 354 S CA -0.135 58.102 58.200 0.062 0.000 0.975 354 S CB 0.505 63.735 63.200 0.050 0.000 1.022 354 S HN 0.603 nan 8.310 nan 0.000 0.571 355 S N -0.910 114.837 115.700 0.078 0.000 2.607 355 S HA 0.546 5.013 4.470 -0.005 0.000 0.273 355 S C -2.076 172.589 174.600 0.108 0.000 1.148 355 S CA -0.461 57.801 58.200 0.105 0.000 0.833 355 S CB 1.319 64.498 63.200 -0.036 0.000 1.130 355 S HN 0.782 nan 8.310 nan 0.000 0.470 356 D N 1.320 121.863 120.400 0.239 0.000 2.837 356 D HA 0.282 4.918 4.640 -0.005 0.000 0.340 356 D C -0.269 176.226 176.300 0.326 0.000 1.451 356 D CA -0.260 53.871 54.000 0.218 0.000 0.798 356 D CB -0.248 40.670 40.800 0.195 0.000 1.169 356 D HN 0.544 nan 8.370 nan 0.000 0.449 357 W N -0.577 120.702 121.300 -0.035 0.000 3.319 357 W HA 0.488 5.144 4.660 -0.007 0.000 0.300 357 W C 0.073 176.503 176.519 -0.148 0.000 1.244 357 W CA -0.804 56.496 57.345 -0.075 0.000 1.193 357 W CB 0.392 29.810 29.460 -0.070 0.000 1.359 357 W HN 0.459 nan 8.180 nan 0.000 0.568 358 G N 1.963 110.614 108.800 -0.248 0.000 2.782 358 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.228 358 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.228 358 G C -1.197 173.384 174.900 -0.532 0.000 1.372 358 G CA -0.101 44.627 45.100 -0.619 0.000 0.862 358 G HN 0.527 nan 8.290 nan 0.000 0.547 359 P HA -0.121 nan 4.420 nan 0.000 0.215 359 P C 2.061 179.171 177.300 -0.316 0.000 1.157 359 P CA 2.328 65.220 63.100 -0.347 0.000 0.868 359 P CB -0.128 31.403 31.700 -0.282 0.000 0.788 360 V N 0.563 120.228 119.914 -0.414 0.000 2.568 360 V HA -0.103 4.014 4.120 -0.005 0.000 0.253 360 V C 1.224 177.234 176.094 -0.141 0.000 1.072 360 V CA 1.193 63.287 62.300 -0.343 0.000 1.084 360 V CB -1.727 29.878 31.823 -0.364 0.000 0.676 360 V HN 0.197 nan 8.190 nan 0.000 0.469 361 A N 0.218 122.907 122.820 -0.218 0.000 2.602 361 A HA 0.291 4.607 4.320 -0.005 0.000 0.257 361 A C 1.608 179.238 177.584 0.076 0.000 0.973 361 A CA 1.057 53.040 52.037 -0.089 0.000 0.862 361 A CB -1.327 17.617 19.000 -0.093 0.000 0.855 361 A HN 2.096 nan 8.150 nan 0.000 0.492 362 G N 0.915 109.748 108.800 0.056 0.000 2.157 362 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.239 362 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.239 362 G C -0.121 174.748 174.900 -0.051 0.000 0.982 362 G CA 0.590 45.694 45.100 0.007 0.000 0.650 362 G HN 1.049 nan 8.290 nan 0.000 0.527 363 Y N -0.578 119.690 120.300 -0.054 0.000 2.630 363 Y HA 0.692 5.238 4.550 -0.006 0.000 0.337 363 Y C 0.594 176.474 175.900 -0.034 0.000 1.051 363 Y CA -1.493 56.581 58.100 -0.043 0.000 1.121 363 Y CB 1.194 39.618 38.460 -0.059 0.000 1.299 363 Y HN 0.019 nan 8.280 nan 0.000 0.498 364 I N 4.144 124.812 120.570 0.163 0.000 2.317 364 I HA 0.196 4.363 4.170 -0.005 0.000 0.286 364 I C -2.579 173.595 176.117 0.096 0.000 1.119 364 I CA -2.616 58.741 61.300 0.095 0.000 1.228 364 I CB -0.534 37.507 38.000 0.067 0.000 1.476 364 I HN 0.210 nan 8.210 nan 0.000 0.514 365 P HA -0.132 nan 4.420 nan 0.000 0.258 365 P C 0.921 178.265 177.300 0.072 0.000 1.172 365 P CA 0.201 63.325 63.100 0.039 0.000 0.762 365 P CB 0.547 32.242 31.700 -0.008 0.000 0.764 366 F N 3.871 123.824 119.950 0.004 0.000 2.202 366 F HA -0.179 4.344 4.527 -0.006 0.000 0.301 366 F C 0.719 176.552 175.800 0.055 0.000 1.082 366 F CA 1.174 59.190 58.000 0.026 0.000 1.313 366 F CB -0.255 38.752 39.000 0.011 0.000 1.024 366 F HN 0.211 nan 8.300 nan 0.000 0.495 367 D N 0.345 120.772 120.400 0.045 0.000 2.316 367 D HA 0.061 4.698 4.640 -0.005 0.000 0.245 367 D C 0.913 177.246 176.300 0.054 0.000 1.171 367 D CA -0.059 53.971 54.000 0.048 0.000 0.856 367 D CB 0.892 41.833 40.800 0.236 0.000 1.090 367 D HN 0.121 nan 8.370 nan 0.000 0.476 368 Q N 2.559 122.369 119.800 0.016 0.000 2.378 368 Q HA -0.087 4.250 4.340 -0.005 0.000 0.205 368 Q C 0.701 176.820 176.000 0.198 0.000 0.954 368 Q CA 0.645 56.493 55.803 0.076 0.000 0.901 368 Q CB 0.106 28.857 28.738 0.022 0.000 0.981 368 Q HN 0.674 nan 8.270 nan 0.000 0.483 369 D N -0.075 120.495 120.400 0.284 0.000 2.378 369 D HA -0.072 4.565 4.640 -0.005 0.000 0.222 369 D C 0.984 177.611 176.300 0.546 0.000 0.980 369 D CA 0.371 54.624 54.000 0.422 0.000 0.907 369 D CB 0.095 41.189 40.800 0.489 0.000 0.899 369 D HN 0.131 nan 8.370 nan 0.000 0.527 370 L N -0.016 121.469 121.223 0.436 0.000 2.685 370 L HA 0.224 4.561 4.340 -0.005 0.000 0.233 370 L C 0.276 177.282 176.870 0.227 0.000 1.173 370 L CA -0.272 54.775 54.840 0.346 0.000 0.961 370 L CB 0.037 42.179 42.059 0.138 0.000 1.217 370 L HN 0.038 nan 8.230 nan 0.000 0.478 371 S N -2.487 113.431 115.700 0.364 0.000 2.759 371 S HA 0.298 4.765 4.470 -0.005 0.000 0.310 371 S C 0.974 175.847 174.600 0.454 0.000 1.123 371 S CA -0.660 57.735 58.200 0.325 0.000 0.959 371 S CB 1.545 64.852 63.200 0.179 0.000 1.172 371 S HN 0.238 nan 8.310 nan 0.000 0.539 372 K N 0.668 121.263 120.400 0.326 0.000 2.071 372 K HA -0.184 4.133 4.320 -0.005 0.000 0.217 372 K C 0.496 177.198 176.600 0.170 0.000 1.054 372 K CA 1.470 57.897 56.287 0.235 0.000 0.937 372 K CB -0.586 32.003 32.500 0.149 0.000 0.719 372 K HN 0.307 nan 8.250 nan 0.000 0.454 373 K N 2.147 122.636 120.400 0.149 0.000 3.387 373 K HA -0.035 4.282 4.320 -0.005 0.000 0.300 373 K C -0.485 176.193 176.600 0.131 0.000 0.980 373 K CA 0.161 56.508 56.287 0.100 0.000 1.098 373 K CB -1.087 31.457 32.500 0.074 0.000 1.227 373 K HN 0.421 nan 8.250 nan 0.000 0.367 374 H N 0.043 119.134 119.070 0.035 0.000 3.015 374 H HA 0.295 4.848 4.556 -0.006 0.000 0.268 374 H C 1.250 176.535 175.328 -0.072 0.000 1.113 374 H CA 1.102 57.150 56.048 0.000 0.000 1.479 374 H CB 0.080 29.774 29.762 -0.114 0.000 1.493 374 H HN 0.575 nan 8.280 nan 0.000 0.486 375 G N 4.106 112.725 108.800 -0.301 0.000 2.391 375 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.204 375 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.204 375 G C 0.276 175.095 174.900 -0.135 0.000 1.012 375 G CA -0.154 44.755 45.100 -0.317 0.000 0.651 375 G HN 0.576 nan 8.290 nan 0.000 0.494 376 Q N 1.905 121.661 119.800 -0.073 0.000 2.684 376 Q HA 0.283 4.619 4.340 -0.005 0.000 0.233 376 Q C 1.592 177.582 176.000 -0.017 0.000 1.352 376 Q CA 0.300 56.083 55.803 -0.034 0.000 0.872 376 Q CB 0.478 29.211 28.738 -0.008 0.000 1.674 376 Q HN 0.576 nan 8.270 nan 0.000 0.558 377 Q N 1.016 120.799 119.800 -0.028 0.000 2.458 377 Q HA -0.214 4.123 4.340 -0.005 0.000 0.215 377 Q C 0.515 176.514 176.000 -0.001 0.000 0.989 377 Q CA 1.175 56.971 55.803 -0.012 0.000 0.895 377 Q CB 0.277 29.002 28.738 -0.021 0.000 0.934 377 Q HN 0.578 nan 8.270 nan 0.000 0.475 378 L N -1.413 119.808 121.223 -0.003 0.000 2.577 378 L HA 0.243 4.580 4.340 -0.005 0.000 0.225 378 L C 1.942 178.814 176.870 0.003 0.000 1.053 378 L CA 1.039 55.880 54.840 0.000 0.000 0.866 378 L CB -0.197 41.860 42.059 -0.003 0.000 1.132 378 L HN 0.059 nan 8.230 nan 0.000 0.486 379 A N -0.824 121.999 122.820 0.005 0.000 1.872 379 A HA -0.079 4.238 4.320 -0.005 0.000 0.214 379 A C 2.109 179.703 177.584 0.016 0.000 1.187 379 A CA 1.866 53.908 52.037 0.010 0.000 0.614 379 A CB -0.823 18.186 19.000 0.015 0.000 0.826 379 A HN 0.168 nan 8.150 nan 0.000 0.442 380 V N 0.101 120.032 119.914 0.028 0.000 2.261 380 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 380 V C 2.532 178.639 176.094 0.021 0.000 1.047 380 V CA 2.377 64.701 62.300 0.041 0.000 1.015 380 V CB -0.923 30.943 31.823 0.071 0.000 0.642 380 V HN 0.657 nan 8.190 nan 0.000 0.446 381 E N 0.402 120.614 120.200 0.019 0.000 2.171 381 E HA -0.256 4.091 4.350 -0.005 0.000 0.197 381 E C 2.156 178.757 176.600 0.003 0.000 0.997 381 E CA 1.687 58.095 56.400 0.013 0.000 0.810 381 E CB -0.201 29.506 29.700 0.012 0.000 0.738 381 E HN 0.565 nan 8.360 nan 0.000 0.467 382 K N -1.757 118.643 120.400 -0.001 0.000 2.352 382 K HA 0.099 4.416 4.320 -0.005 0.000 0.194 382 K C 1.825 178.417 176.600 -0.013 0.000 1.038 382 K CA 0.588 56.871 56.287 -0.007 0.000 1.023 382 K CB 0.144 32.639 32.500 -0.009 0.000 0.840 382 K HN 0.200 nan 8.250 nan 0.000 0.519 383 G N 1.268 110.062 108.800 -0.011 0.000 2.404 383 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.214 383 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.214 383 G C 1.210 176.077 174.900 -0.054 0.000 1.189 383 G CA 0.463 45.553 45.100 -0.016 0.000 0.789 383 G HN 0.226 nan 8.290 nan 0.000 0.533 384 N N 0.845 119.495 118.700 -0.084 0.000 2.069 384 N HA -0.098 4.638 4.740 -0.005 0.000 0.191 384 N C 2.080 177.521 175.510 -0.116 0.000 1.031 384 N CA 0.673 53.613 53.050 -0.185 0.000 0.852 384 N CB -0.601 37.791 38.487 -0.159 0.000 1.018 384 N HN 0.106 nan 8.380 nan 0.000 0.423 385 L N 1.582 122.777 121.223 -0.047 0.000 2.270 385 L HA -0.180 4.156 4.340 -0.005 0.000 0.217 385 L C 1.632 178.505 176.870 0.004 0.000 1.107 385 L CA 1.764 56.598 54.840 -0.010 0.000 0.772 385 L CB -0.541 41.516 42.059 -0.003 0.000 0.902 385 L HN 0.127 nan 8.230 nan 0.000 0.439 386 E N -0.698 119.500 120.200 -0.003 0.000 2.276 386 E HA -0.035 4.312 4.350 -0.005 0.000 0.193 386 E C 1.816 178.453 176.600 0.062 0.000 0.983 386 E CA 0.618 57.039 56.400 0.034 0.000 0.861 386 E CB 0.165 29.889 29.700 0.039 0.000 0.817 386 E HN 0.595 nan 8.360 nan 0.000 0.485 387 N N -0.023 118.688 118.700 0.018 0.000 2.250 387 N HA -0.072 4.665 4.740 -0.005 0.000 0.181 387 N C 1.442 177.045 175.510 0.155 0.000 1.017 387 N CA 0.702 53.791 53.050 0.065 0.000 0.866 387 N CB 0.099 38.571 38.487 -0.025 0.000 0.985 387 N HN -0.002 nan 8.380 nan 0.000 0.429 388 K N 1.643 122.125 120.400 0.137 0.000 1.991 388 K HA -0.179 4.138 4.320 -0.005 0.000 0.212 388 K C 2.016 178.701 176.600 0.143 0.000 1.049 388 K CA 1.139 57.542 56.287 0.194 0.000 0.932 388 K CB -0.174 32.416 32.500 0.149 0.000 0.717 388 K HN 0.106 nan 8.250 nan 0.000 0.441 389 K N 1.143 121.609 120.400 0.110 0.000 2.063 389 K HA -0.154 4.163 4.320 -0.005 0.000 0.208 389 K C 2.219 178.911 176.600 0.155 0.000 1.048 389 K CA 1.768 58.118 56.287 0.106 0.000 0.928 389 K CB -0.045 32.508 32.500 0.089 0.000 0.713 389 K HN 0.003 nan 8.250 nan 0.000 0.442 390 S N 0.947 116.749 115.700 0.170 0.000 2.380 390 S HA -0.187 4.280 4.470 -0.005 0.000 0.229 390 S C 1.872 176.602 174.600 0.216 0.000 1.043 390 S CA 1.709 60.027 58.200 0.196 0.000 1.038 390 S CB -0.237 63.037 63.200 0.124 0.000 0.872 390 S HN 0.310 nan 8.310 nan 0.000 0.456 391 I N 0.483 121.154 120.570 0.168 0.000 2.296 391 I HA -0.107 4.060 4.170 -0.005 0.000 0.242 391 I C 2.514 178.695 176.117 0.107 0.000 1.087 391 I CA 0.927 62.309 61.300 0.136 0.000 1.393 391 I CB -0.950 37.124 38.000 0.124 0.000 1.093 391 I HN 0.214 nan 8.210 nan 0.000 0.421 392 T N 0.893 115.504 114.554 0.095 0.000 2.536 392 T HA -0.287 4.060 4.350 -0.005 0.000 0.263 392 T C 1.712 176.423 174.700 0.020 0.000 1.115 392 T CA 2.085 64.218 62.100 0.055 0.000 1.180 392 T CB -0.516 68.384 68.868 0.054 0.000 0.864 392 T HN 0.407 nan 8.240 nan 0.000 0.419 393 E N 0.352 120.555 120.200 0.006 0.000 2.058 393 E HA -0.133 4.214 4.350 -0.005 0.000 0.194 393 E C 0.912 177.332 176.600 -0.299 0.000 0.997 393 E CA 1.210 57.516 56.400 -0.156 0.000 0.801 393 E CB -0.181 29.394 29.700 -0.208 0.000 0.746 393 E HN 0.676 nan 8.360 nan 0.000 0.450 394 H N 1.062 120.151 119.070 0.031 0.000 2.499 394 H HA 0.105 4.656 4.556 -0.008 0.000 0.262 394 H C -0.698 174.641 175.328 0.020 0.000 1.363 394 H CA -0.580 55.482 56.048 0.024 0.000 1.072 394 H CB -0.308 29.468 29.762 0.023 0.000 1.602 394 H HN 0.100 nan 8.280 nan 0.000 0.526 395 E N -0.205 120.038 120.200 0.072 0.000 2.436 395 E HA 0.249 4.595 4.350 -0.005 0.000 0.262 395 E C 1.516 178.144 176.600 0.048 0.000 1.063 395 E CA 0.351 56.782 56.400 0.052 0.000 0.944 395 E CB 0.260 29.974 29.700 0.024 0.000 0.950 395 E HN 0.404 nan 8.360 nan 0.000 0.444 396 G N 1.593 110.414 108.800 0.035 0.000 2.363 396 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.238 396 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.238 396 G C 1.080 175.999 174.900 0.032 0.000 1.062 396 G CA 0.491 45.607 45.100 0.027 0.000 0.629 396 G HN 0.534 nan 8.290 nan 0.000 0.514 397 E N -0.806 119.424 120.200 0.050 0.000 2.453 397 E HA 0.401 4.748 4.350 -0.005 0.000 0.211 397 E C 0.319 176.941 176.600 0.037 0.000 0.897 397 E CA 0.108 56.534 56.400 0.043 0.000 1.063 397 E CB 0.563 30.296 29.700 0.055 0.000 1.080 397 E HN 0.382 nan 8.360 nan 0.000 0.512 398 I N 0.445 121.051 120.570 0.060 0.000 2.534 398 I HA 0.602 4.769 4.170 -0.005 0.000 0.288 398 I C 0.283 176.436 176.117 0.061 0.000 1.077 398 I CA -0.460 60.872 61.300 0.053 0.000 1.051 398 I CB 1.156 39.193 38.000 0.061 0.000 1.234 398 I HN 0.099 nan 8.210 nan 0.000 0.425 399 G N 5.983 114.812 108.800 0.048 0.000 2.570 399 G HA2 0.617 4.573 3.960 -0.005 0.000 0.310 399 G HA3 0.617 4.573 3.960 -0.005 0.000 0.310 399 G C -1.714 173.205 174.900 0.031 0.000 1.266 399 G CA -0.624 44.499 45.100 0.037 0.000 0.825 399 G HN 0.436 nan 8.290 nan 0.000 0.483 400 K N -0.573 119.814 120.400 -0.021 0.000 2.328 400 K HA 0.844 5.161 4.320 -0.005 0.000 0.246 400 K C -0.322 176.246 176.600 -0.053 0.000 0.955 400 K CA -0.775 55.490 56.287 -0.035 0.000 0.817 400 K CB 2.325 34.747 32.500 -0.130 0.000 1.208 400 K HN 1.119 nan 8.250 nan 0.000 0.432 401 I N -3.373 117.177 120.570 -0.033 0.000 3.102 401 I HA 0.609 4.776 4.170 -0.005 0.000 0.310 401 I C -2.899 173.189 176.117 -0.049 0.000 1.246 401 I CA -2.875 58.402 61.300 -0.038 0.000 0.979 401 I CB 2.784 40.775 38.000 -0.015 0.000 1.267 401 I HN 0.299 nan 8.210 nan 0.000 0.451 402 P HA 0.153 nan 4.420 nan 0.000 0.271 402 P C -0.666 176.574 177.300 -0.100 0.000 1.216 402 P CA -0.201 62.854 63.100 -0.076 0.000 0.771 402 P CB 0.533 32.197 31.700 -0.059 0.000 0.864 403 L N 4.855 125.980 121.223 -0.163 0.000 2.530 403 L HA 0.058 4.395 4.340 -0.005 0.000 0.273 403 L C 0.068 176.820 176.870 -0.197 0.000 1.141 403 L CA 0.883 55.556 54.840 -0.279 0.000 0.905 403 L CB -0.749 41.082 42.059 -0.380 0.000 1.202 403 L HN 0.257 nan 8.230 nan 0.000 0.473 404 K N 6.007 126.320 120.400 -0.145 0.000 2.724 404 K HA 0.285 4.602 4.320 -0.005 0.000 0.198 404 K C -0.767 175.806 176.600 -0.044 0.000 1.099 404 K CA -0.852 55.391 56.287 -0.074 0.000 1.025 404 K CB 0.329 32.813 32.500 -0.026 0.000 1.509 404 K HN 0.409 nan 8.250 nan 0.000 0.564 405 L N 2.747 123.920 121.223 -0.083 0.000 2.593 405 L HA -0.155 4.182 4.340 -0.005 0.000 0.287 405 L C 1.316 178.186 176.870 -0.001 0.000 1.243 405 L CA 0.963 55.791 54.840 -0.020 0.000 0.890 405 L CB -0.177 41.850 42.059 -0.054 0.000 1.134 405 L HN 0.567 nan 8.230 nan 0.000 0.502 406 D N 1.373 121.809 120.400 0.059 0.000 2.406 406 D HA 0.063 4.699 4.640 -0.005 0.000 0.288 406 D C 0.904 177.242 176.300 0.063 0.000 1.186 406 D CA 0.039 54.105 54.000 0.110 0.000 1.098 406 D CB 0.057 40.991 40.800 0.223 0.000 1.160 406 D HN 0.502 nan 8.370 nan 0.000 0.561 407 H N -0.824 118.235 119.070 -0.018 0.000 2.281 407 H HA 0.077 4.630 4.556 -0.005 0.000 0.310 407 H C 1.998 177.310 175.328 -0.028 0.000 1.052 407 H CA 1.159 57.190 56.048 -0.029 0.000 1.331 407 H CB -1.008 28.739 29.762 -0.026 0.000 1.419 407 H HN 0.128 nan 8.280 nan 0.000 0.518 408 L N 0.449 121.757 121.223 0.142 0.000 2.081 408 L HA -0.179 4.158 4.340 -0.005 0.000 0.212 408 L C 2.491 179.384 176.870 0.038 0.000 1.080 408 L CA 1.593 56.468 54.840 0.059 0.000 0.754 408 L CB -0.819 41.258 42.059 0.031 0.000 0.893 408 L HN 0.105 nan 8.230 nan 0.000 0.433 409 R N 0.361 120.889 120.500 0.047 0.000 2.096 409 R HA -0.175 4.162 4.340 -0.005 0.000 0.240 409 R C 2.172 178.481 176.300 0.014 0.000 1.139 409 R CA 1.690 57.812 56.100 0.037 0.000 0.952 409 R CB -0.615 29.722 30.300 0.062 0.000 0.854 409 R HN 0.213 nan 8.270 nan 0.000 0.436 410 I N 1.200 121.768 120.570 -0.002 0.000 2.099 410 I HA -0.264 3.903 4.170 -0.005 0.000 0.239 410 I C 1.927 178.031 176.117 -0.021 0.000 1.066 410 I CA 1.823 63.107 61.300 -0.028 0.000 1.324 410 I CB -1.089 36.872 38.000 -0.064 0.000 1.037 410 I HN 0.384 nan 8.210 nan 0.000 0.401 411 E N 0.016 120.206 120.200 -0.015 0.000 2.267 411 E HA -0.264 4.082 4.350 -0.005 0.000 0.197 411 E C 1.958 178.556 176.600 -0.003 0.000 0.998 411 E CA 1.051 57.445 56.400 -0.011 0.000 0.830 411 E CB -0.070 29.627 29.700 -0.005 0.000 0.751 411 E HN 0.576 nan 8.360 nan 0.000 0.491 412 E N 1.063 121.264 120.200 0.001 0.000 2.060 412 E HA -0.108 4.239 4.350 -0.005 0.000 0.189 412 E C 1.788 178.389 176.600 0.003 0.000 0.974 412 E CA 0.391 56.793 56.400 0.004 0.000 0.808 412 E CB 0.060 29.764 29.700 0.008 0.000 0.768 412 E HN 0.200 nan 8.360 nan 0.000 0.453 413 L N 0.850 122.073 121.223 0.000 0.000 2.622 413 L HA 0.022 4.359 4.340 -0.005 0.000 0.233 413 L C 2.336 179.204 176.870 -0.003 0.000 1.156 413 L CA 0.171 55.010 54.840 -0.003 0.000 0.866 413 L CB -0.448 41.602 42.059 -0.015 0.000 0.980 413 L HN 0.074 nan 8.230 nan 0.000 0.448 414 K N 1.429 121.827 120.400 -0.002 0.000 2.107 414 K HA -0.083 4.234 4.320 -0.005 0.000 0.211 414 K C 1.809 178.413 176.600 0.006 0.000 1.024 414 K CA 1.126 57.413 56.287 0.000 0.000 0.953 414 K CB -0.109 32.388 32.500 -0.005 0.000 0.831 414 K HN 0.213 nan 8.250 nan 0.000 0.454 415 E N 0.725 120.927 120.200 0.005 0.000 2.515 415 E HA -0.164 4.183 4.350 -0.005 0.000 0.201 415 E C 0.716 177.322 176.600 0.009 0.000 1.071 415 E CA 0.796 57.200 56.400 0.007 0.000 0.880 415 E CB -0.276 29.427 29.700 0.005 0.000 0.828 415 E HN 0.159 nan 8.360 nan 0.000 0.540 416 N N 0.669 119.375 118.700 0.010 0.000 2.203 416 N HA 0.042 4.779 4.740 -0.005 0.000 0.207 416 N C 0.330 175.851 175.510 0.019 0.000 1.130 416 N CA 0.706 53.764 53.050 0.014 0.000 0.861 416 N CB 0.416 38.911 38.487 0.013 0.000 1.005 416 N HN 0.296 nan 8.380 nan 0.000 0.507 417 G N 2.137 110.948 108.800 0.018 0.000 2.386 417 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.295 417 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.295 417 G C 0.719 175.636 174.900 0.029 0.000 0.979 417 G CA 0.178 45.292 45.100 0.023 0.000 1.193 417 G HN 0.334 nan 8.290 nan 0.000 0.508 418 I N -0.402 120.181 120.570 0.021 0.000 3.718 418 I HA 0.302 4.469 4.170 -0.005 0.000 0.297 418 I C 1.538 177.656 176.117 0.002 0.000 1.220 418 I CA 0.955 62.269 61.300 0.024 0.000 1.381 418 I CB -0.175 37.829 38.000 0.007 0.000 1.238 418 I HN 0.562 nan 8.210 nan 0.000 0.448 419 I N -1.205 119.359 120.570 -0.010 0.000 2.865 419 I HA 0.508 4.675 4.170 -0.005 0.000 0.302 419 I C -1.226 174.896 176.117 0.008 0.000 1.140 419 I CA -0.851 60.439 61.300 -0.017 0.000 1.021 419 I CB 3.283 41.254 38.000 -0.048 0.000 1.233 419 I HN -0.240 nan 8.210 nan 0.000 0.427 420 L N 4.115 125.354 121.223 0.026 0.000 2.372 420 L HA 0.498 4.835 4.340 -0.005 0.000 0.273 420 L C -0.886 176.013 176.870 0.048 0.000 0.989 420 L CA -0.427 54.435 54.840 0.037 0.000 0.841 420 L CB 1.509 43.598 42.059 0.050 0.000 1.225 420 L HN 0.862 nan 8.230 nan 0.000 0.414 421 K N 3.678 124.098 120.400 0.034 0.000 2.285 421 K HA 0.579 4.896 4.320 -0.005 0.000 0.286 421 K C 0.014 176.653 176.600 0.064 0.000 1.072 421 K CA 0.115 56.427 56.287 0.043 0.000 0.913 421 K CB 1.156 33.652 32.500 -0.006 0.000 1.067 421 K HN 0.892 nan 8.250 nan 0.000 0.479 422 G N 3.226 112.086 108.800 0.100 0.000 3.354 422 G HA2 0.115 4.072 3.960 -0.005 0.000 0.174 422 G HA3 0.115 4.072 3.960 -0.005 0.000 0.174 422 G C -1.035 173.940 174.900 0.126 0.000 1.140 422 G CA -0.652 44.508 45.100 0.101 0.000 0.897 422 G HN 0.607 nan 8.290 nan 0.000 0.685 423 K N 0.977 121.437 120.400 0.100 0.000 2.611 423 K HA 0.018 4.335 4.320 -0.005 0.000 0.280 423 K C 0.059 176.713 176.600 0.090 0.000 0.964 423 K CA 0.872 57.210 56.287 0.085 0.000 1.029 423 K CB 0.255 32.797 32.500 0.070 0.000 0.862 423 K HN 0.344 nan 8.250 nan 0.000 0.501 424 K N 1.852 122.276 120.400 0.040 0.000 2.450 424 K HA 0.376 4.692 4.320 -0.005 0.000 0.248 424 K C -0.707 175.863 176.600 -0.050 0.000 1.056 424 K CA -0.878 55.388 56.287 -0.035 0.000 0.974 424 K CB 1.096 33.511 32.500 -0.141 0.000 1.334 424 K HN 0.534 nan 8.250 nan 0.000 0.516 425 E N -0.109 120.027 120.200 -0.107 0.000 2.417 425 E HA 0.386 4.732 4.350 -0.005 0.000 0.280 425 E C -1.884 174.612 176.600 -0.174 0.000 1.112 425 E CA -0.555 55.783 56.400 -0.103 0.000 0.863 425 E CB 1.075 30.738 29.700 -0.062 0.000 1.346 425 E HN 0.312 nan 8.360 nan 0.000 0.443 426 I N 1.565 122.026 120.570 -0.183 0.000 2.569 426 I HA 0.587 4.754 4.170 -0.005 0.000 0.296 426 I C -0.976 174.970 176.117 -0.284 0.000 1.028 426 I CA -0.573 60.580 61.300 -0.245 0.000 1.082 426 I CB 1.724 39.619 38.000 -0.176 0.000 1.264 426 I HN 0.440 nan 8.210 nan 0.000 0.429 427 D N 4.317 124.477 120.400 -0.399 0.000 2.937 427 D HA 0.263 4.900 4.640 -0.005 0.000 0.215 427 D C -0.142 175.952 176.300 -0.343 0.000 1.274 427 D CA -0.096 53.683 54.000 -0.368 0.000 0.869 427 D CB 1.366 41.898 40.800 -0.447 0.000 1.675 427 D HN 0.495 nan 8.370 nan 0.000 0.538 428 N N 1.787 120.362 118.700 -0.209 0.000 2.661 428 N HA -0.236 4.501 4.740 -0.005 0.000 0.249 428 N C 0.945 176.361 175.510 -0.156 0.000 1.142 428 N CA 1.671 54.629 53.050 -0.153 0.000 0.727 428 N CB -0.865 37.543 38.487 -0.131 0.000 1.099 428 N HN 0.902 nan 8.380 nan 0.000 0.558 429 G N -1.269 107.424 108.800 -0.178 0.000 2.157 429 G HA2 -0.314 3.642 3.960 -0.005 0.000 0.239 429 G HA3 -0.314 3.642 3.960 -0.005 0.000 0.239 429 G C -0.092 174.698 174.900 -0.184 0.000 0.982 429 G CA 0.711 45.720 45.100 -0.153 0.000 0.650 429 G HN 0.508 nan 8.290 nan 0.000 0.527 430 K N 0.175 120.404 120.400 -0.284 0.000 2.259 430 K HA 0.547 4.864 4.320 -0.005 0.000 0.249 430 K C -0.044 176.286 176.600 -0.449 0.000 0.942 430 K CA -0.855 55.243 56.287 -0.316 0.000 0.816 430 K CB 1.846 34.161 32.500 -0.309 0.000 1.155 430 K HN 0.068 nan 8.250 nan 0.000 0.428 431 K N 1.816 122.044 120.400 -0.287 0.000 2.174 431 K HA 0.267 4.584 4.320 -0.005 0.000 0.275 431 K C -0.930 175.621 176.600 -0.082 0.000 1.015 431 K CA -0.199 55.925 56.287 -0.272 0.000 0.933 431 K CB 0.700 33.046 32.500 -0.257 0.000 1.025 431 K HN 0.518 nan 8.250 nan 0.000 0.463 432 Y N 2.194 122.323 120.300 -0.284 0.000 2.331 432 Y HA 0.181 4.728 4.550 -0.005 0.000 0.326 432 Y C -0.964 174.816 175.900 -0.200 0.000 1.020 432 Y CA -1.281 56.697 58.100 -0.203 0.000 1.136 432 Y CB 1.324 39.650 38.460 -0.223 0.000 1.157 432 Y HN 0.487 nan 8.280 nan 0.000 0.444 433 Y N 3.695 124.048 120.300 0.089 0.000 2.504 433 Y HA 0.083 4.630 4.550 -0.005 0.000 0.351 433 Y C 0.303 176.231 175.900 0.047 0.000 0.988 433 Y CA -0.704 57.426 58.100 0.049 0.000 1.239 433 Y CB 0.307 38.784 38.460 0.027 0.000 1.128 433 Y HN 0.401 nan 8.280 nan 0.000 0.525 434 L N 5.459 126.791 121.223 0.182 0.000 2.601 434 L HA -0.047 4.290 4.340 -0.005 0.000 0.277 434 L C -0.421 176.560 176.870 0.185 0.000 1.219 434 L CA 0.831 55.775 54.840 0.173 0.000 0.915 434 L CB -0.087 42.069 42.059 0.162 0.000 1.160 434 L HN 0.673 nan 8.230 nan 0.000 0.494 435 L N 5.160 126.506 121.223 0.205 0.000 2.283 435 L HA 0.242 4.579 4.340 -0.005 0.000 0.281 435 L C 0.241 177.233 176.870 0.203 0.000 1.033 435 L CA -0.599 54.340 54.840 0.166 0.000 0.848 435 L CB 1.445 43.583 42.059 0.132 0.000 1.226 435 L HN 0.612 nan 8.230 nan 0.000 0.429 436 E N 2.491 122.786 120.200 0.159 0.000 2.373 436 E HA 0.367 4.714 4.350 -0.005 0.000 0.263 436 E C -0.636 176.035 176.600 0.118 0.000 1.073 436 E CA 0.049 56.549 56.400 0.167 0.000 0.894 436 E CB 1.276 31.057 29.700 0.134 0.000 1.008 436 E HN 0.370 nan 8.360 nan 0.000 0.420 437 S N 3.008 118.801 115.700 0.155 0.000 2.605 437 S HA 0.178 4.645 4.470 -0.005 0.000 0.279 437 S C -0.164 174.539 174.600 0.173 0.000 1.166 437 S CA -0.624 57.649 58.200 0.121 0.000 0.975 437 S CB 0.333 63.547 63.200 0.023 0.000 1.111 437 S HN 0.720 nan 8.310 nan 0.000 0.465 438 N N 3.549 122.326 118.700 0.128 0.000 2.735 438 N HA -0.113 4.624 4.740 -0.005 0.000 0.200 438 N C 0.668 176.238 175.510 0.101 0.000 1.383 438 N CA 0.045 53.156 53.050 0.103 0.000 0.939 438 N CB -0.149 38.377 38.487 0.064 0.000 1.074 438 N HN 0.638 nan 8.380 nan 0.000 0.449 439 N N 1.269 120.073 118.700 0.174 0.000 2.340 439 N HA -0.132 4.605 4.740 -0.005 0.000 0.236 439 N C 0.196 175.781 175.510 0.125 0.000 1.296 439 N CA 0.504 53.637 53.050 0.139 0.000 0.896 439 N CB 0.738 39.470 38.487 0.408 0.000 1.127 439 N HN 0.361 nan 8.380 nan 0.000 0.442 440 Q N 0.377 120.218 119.800 0.070 0.000 2.141 440 Q HA 0.339 4.676 4.340 -0.005 0.000 0.248 440 Q C -0.488 175.542 176.000 0.050 0.000 0.834 440 Q CA -0.399 55.439 55.803 0.059 0.000 1.096 440 Q CB 0.388 29.137 28.738 0.018 0.000 1.189 440 Q HN 0.328 nan 8.270 nan 0.000 0.471 441 V N -1.258 118.698 119.914 0.070 0.000 3.213 441 V HA 0.227 4.343 4.120 -0.005 0.000 0.260 441 V C -0.376 175.890 176.094 0.286 0.000 1.663 441 V CA -0.035 62.302 62.300 0.062 0.000 1.026 441 V CB 0.434 32.212 31.823 -0.075 0.000 0.874 441 V HN 0.364 nan 8.190 nan 0.000 0.410 442 Y N 0.839 121.210 120.300 0.118 0.000 2.409 442 Y HA 0.660 5.207 4.550 -0.006 0.000 0.343 442 Y C 0.058 175.925 175.900 -0.054 0.000 0.973 442 Y CA -0.886 57.178 58.100 -0.059 0.000 1.064 442 Y CB 2.114 40.614 38.460 0.066 0.000 1.207 442 Y HN 0.136 nan 8.280 nan 0.000 0.452 443 E N 2.577 122.641 120.200 -0.227 0.000 2.221 443 E HA 0.527 4.873 4.350 -0.005 0.000 0.268 443 E C -1.671 174.761 176.600 -0.279 0.000 0.933 443 E CA -0.788 55.602 56.400 -0.016 0.000 0.809 443 E CB 2.112 31.801 29.700 -0.019 0.000 1.190 443 E HN 0.327 nan 8.360 nan 0.000 0.406 444 F N 0.780 120.877 119.950 0.245 0.000 2.576 444 F HA 0.526 5.049 4.527 -0.006 0.000 0.313 444 F C -0.142 175.885 175.800 0.378 0.000 1.078 444 F CA -1.027 57.159 58.000 0.310 0.000 0.921 444 F CB 1.718 40.816 39.000 0.164 0.000 1.232 444 F HN 0.341 nan 8.300 nan 0.000 0.459 445 R N 2.297 123.112 120.500 0.525 0.000 2.604 445 R HA 0.774 5.111 4.340 -0.005 0.000 0.270 445 R C -2.249 174.035 176.300 -0.028 0.000 1.052 445 R CA -0.747 55.458 56.100 0.174 0.000 0.902 445 R CB 2.439 32.675 30.300 -0.107 0.000 1.233 445 R HN 0.845 nan 8.270 nan 0.000 0.455 446 I N 2.136 122.674 120.570 -0.053 0.000 2.441 446 I HA 0.305 4.472 4.170 -0.005 0.000 0.295 446 I C 0.101 176.151 176.117 -0.112 0.000 0.994 446 I CA -0.537 60.707 61.300 -0.094 0.000 1.144 446 I CB 2.244 40.235 38.000 -0.015 0.000 1.314 446 I HN 0.949 nan 8.210 nan 0.000 0.445 447 S N 4.396 119.999 115.700 -0.162 0.000 2.598 447 S HA 0.000 4.467 4.470 -0.005 0.000 0.256 447 S C 0.555 175.271 174.600 0.194 0.000 1.350 447 S CA 0.271 58.503 58.200 0.053 0.000 0.984 447 S CB 0.911 64.158 63.200 0.079 0.000 0.930 447 S HN 0.864 nan 8.310 nan 0.000 0.577 448 D N -0.398 120.139 120.400 0.230 0.000 2.716 448 D HA 0.055 4.692 4.640 -0.005 0.000 0.273 448 D C 1.740 178.108 176.300 0.113 0.000 1.024 448 D CA 0.485 54.613 54.000 0.214 0.000 0.944 448 D CB -0.308 40.587 40.800 0.157 0.000 1.186 448 D HN 0.760 nan 8.370 nan 0.000 0.485 449 E N 0.405 120.657 120.200 0.087 0.000 2.035 449 E HA -0.164 4.183 4.350 -0.005 0.000 0.204 449 E C 0.224 176.848 176.600 0.040 0.000 1.025 449 E CA 1.120 57.551 56.400 0.051 0.000 0.835 449 E CB 0.038 29.764 29.700 0.044 0.000 0.764 449 E HN 0.303 nan 8.360 nan 0.000 0.457 450 N N -0.334 118.390 118.700 0.040 0.000 2.328 450 N HA 0.099 4.836 4.740 -0.005 0.000 0.299 450 N C -0.862 174.652 175.510 0.008 0.000 1.179 450 N CA -0.524 52.536 53.050 0.018 0.000 0.793 450 N CB 0.807 39.302 38.487 0.015 0.000 1.366 450 N HN -0.064 nan 8.380 nan 0.000 0.493 451 N N -0.136 118.552 118.700 -0.020 0.000 2.413 451 N HA 0.009 4.745 4.740 -0.005 0.000 0.207 451 N C -0.431 175.048 175.510 -0.051 0.000 1.206 451 N CA -0.041 52.985 53.050 -0.041 0.000 0.832 451 N CB 0.027 38.467 38.487 -0.078 0.000 1.037 451 N HN 0.548 nan 8.380 nan 0.000 0.467 452 E N -0.019 120.154 120.200 -0.045 0.000 2.485 452 E HA -0.004 4.343 4.350 -0.005 0.000 0.266 452 E C -0.381 176.165 176.600 -0.090 0.000 1.137 452 E CA 0.485 56.845 56.400 -0.065 0.000 1.010 452 E CB 0.747 30.418 29.700 -0.049 0.000 0.986 452 E HN -0.084 nan 8.360 nan 0.000 0.460 453 V N 1.569 121.431 119.914 -0.086 0.000 2.735 453 V HA 0.276 4.393 4.120 -0.005 0.000 0.310 453 V C -0.374 175.722 176.094 0.005 0.000 1.061 453 V CA -0.741 61.528 62.300 -0.053 0.000 0.913 453 V CB 1.896 33.684 31.823 -0.058 0.000 1.005 453 V HN 0.618 nan 8.190 nan 0.000 0.428 454 Q N 2.635 122.501 119.800 0.110 0.000 2.528 454 Q HA 0.768 5.105 4.340 -0.005 0.000 0.289 454 Q C -1.646 174.589 176.000 0.392 0.000 1.091 454 Q CA -0.856 55.103 55.803 0.259 0.000 0.797 454 Q CB 3.317 32.241 28.738 0.309 0.000 1.466 454 Q HN 0.867 nan 8.270 nan 0.000 0.436 455 Y N -1.836 118.404 120.300 -0.100 0.000 2.689 455 Y HA 0.741 5.288 4.550 -0.006 0.000 0.333 455 Y C -1.782 173.720 175.900 -0.664 0.000 1.208 455 Y CA -1.286 56.441 58.100 -0.622 0.000 1.055 455 Y CB 1.670 39.555 38.460 -0.958 0.000 1.304 455 Y HN 0.696 nan 8.280 nan 0.000 0.455 456 K N -0.669 119.085 120.400 -1.076 0.000 2.578 456 K HA 0.521 4.838 4.320 -0.005 0.000 0.287 456 K C -1.621 174.538 176.600 -0.735 0.000 1.010 456 K CA -0.796 54.997 56.287 -0.824 0.000 0.889 456 K CB 1.875 33.744 32.500 -1.051 0.000 1.514 456 K HN 0.771 nan 8.250 nan 0.000 0.424 457 T N -0.362 113.795 114.554 -0.660 0.000 2.749 457 T HA 0.271 4.617 4.350 -0.005 0.000 0.295 457 T C -0.117 174.419 174.700 -0.273 0.000 0.936 457 T CA -0.830 60.991 62.100 -0.465 0.000 1.060 457 T CB 0.460 68.990 68.868 -0.563 0.000 0.904 457 T HN 0.494 nan 8.240 nan 0.000 0.500 458 K N 2.814 123.129 120.400 -0.142 0.000 2.591 458 K HA -0.073 4.244 4.320 -0.005 0.000 0.280 458 K C 1.200 177.753 176.600 -0.080 0.000 0.964 458 K CA 0.272 56.507 56.287 -0.087 0.000 1.014 458 K CB 0.405 32.898 32.500 -0.013 0.000 0.877 458 K HN 0.720 nan 8.250 nan 0.000 0.502 459 E N 0.578 120.747 120.200 -0.051 0.000 2.463 459 E HA -0.121 4.226 4.350 -0.005 0.000 0.201 459 E C 0.998 177.581 176.600 -0.027 0.000 1.045 459 E CA 0.678 57.056 56.400 -0.036 0.000 0.872 459 E CB 0.073 29.768 29.700 -0.008 0.000 0.797 459 E HN 0.744 nan 8.360 nan 0.000 0.538 460 G N 0.327 109.113 108.800 -0.022 0.000 4.250 460 G HA2 0.198 4.155 3.960 -0.005 0.000 0.295 460 G HA3 0.198 4.155 3.960 -0.005 0.000 0.295 460 G C -0.040 174.848 174.900 -0.021 0.000 1.081 460 G CA -0.289 44.801 45.100 -0.016 0.000 0.854 460 G HN -0.123 nan 8.290 nan 0.000 0.524 461 K N -0.293 120.087 120.400 -0.034 0.000 2.308 461 K HA 0.795 5.111 4.320 -0.005 0.000 0.268 461 K C -1.707 174.861 176.600 -0.054 0.000 0.992 461 K CA -0.694 55.573 56.287 -0.033 0.000 0.836 461 K CB 1.642 34.133 32.500 -0.015 0.000 1.507 461 K HN 0.002 nan 8.250 nan 0.000 0.394 462 I N -0.664 119.879 120.570 -0.045 0.000 3.066 462 I HA 0.378 4.544 4.170 -0.005 0.000 0.307 462 I C -1.172 174.934 176.117 -0.018 0.000 1.366 462 I CA -0.577 60.686 61.300 -0.062 0.000 0.972 462 I CB 2.414 40.380 38.000 -0.056 0.000 1.307 462 I HN 0.537 nan 8.210 nan 0.000 0.470 463 T N 3.451 117.990 114.554 -0.025 0.000 2.869 463 T HA 0.172 4.519 4.350 -0.005 0.000 0.295 463 T C 1.351 176.068 174.700 0.028 0.000 0.987 463 T CA -0.153 61.987 62.100 0.067 0.000 1.109 463 T CB 1.421 70.315 68.868 0.043 0.000 0.932 463 T HN 0.506 nan 8.240 nan 0.000 0.518 464 V N 2.725 122.657 119.914 0.030 0.000 2.380 464 V HA -0.133 3.984 4.120 -0.005 0.000 0.251 464 V C 2.023 178.122 176.094 0.009 0.000 1.063 464 V CA 1.579 63.876 62.300 -0.005 0.000 1.055 464 V CB -0.993 30.811 31.823 -0.031 0.000 0.657 464 V HN 0.681 nan 8.190 nan 0.000 0.455 465 L N 1.670 122.915 121.223 0.037 0.000 2.362 465 L HA 0.329 4.666 4.340 -0.005 0.000 0.219 465 L C 1.977 178.859 176.870 0.020 0.000 1.134 465 L CA 1.699 56.560 54.840 0.035 0.000 0.807 465 L CB -0.996 41.099 42.059 0.060 0.000 0.927 465 L HN 0.774 nan 8.230 nan 0.000 0.447 466 G N -1.027 107.779 108.800 0.009 0.000 2.135 466 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.183 466 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.183 466 G C 0.095 174.985 174.900 -0.017 0.000 1.004 466 G CA -0.386 44.710 45.100 -0.007 0.000 0.677 466 G HN 0.348 nan 8.290 nan 0.000 0.512 467 E N -0.124 120.059 120.200 -0.028 0.000 2.222 467 E HA 0.658 5.005 4.350 -0.005 0.000 0.272 467 E C -0.116 176.361 176.600 -0.206 0.000 0.982 467 E CA -0.720 55.643 56.400 -0.061 0.000 0.842 467 E CB 1.690 31.393 29.700 0.006 0.000 1.144 467 E HN 0.191 nan 8.360 nan 0.000 0.397 468 K N 2.943 123.205 120.400 -0.231 0.000 2.615 468 K HA 0.323 4.640 4.320 -0.005 0.000 0.249 468 K C -1.821 174.631 176.600 -0.248 0.000 0.977 468 K CA -0.470 55.612 56.287 -0.341 0.000 0.833 468 K CB 0.643 33.038 32.500 -0.175 0.000 1.208 468 K HN 0.414 nan 8.250 nan 0.000 0.443 469 F N 0.099 119.928 119.950 -0.202 0.000 2.685 469 F HA 0.570 5.093 4.527 -0.006 0.000 0.315 469 F C -0.924 174.694 175.800 -0.303 0.000 1.126 469 F CA -1.340 56.527 58.000 -0.222 0.000 0.950 469 F CB 0.574 39.437 39.000 -0.229 0.000 1.360 469 F HN 0.233 nan 8.300 nan 0.000 0.469 470 N N -0.729 118.050 118.700 0.131 0.000 2.482 470 N HA 0.160 4.897 4.740 -0.005 0.000 0.279 470 N C -1.221 174.248 175.510 -0.068 0.000 1.182 470 N CA -0.387 52.653 53.050 -0.017 0.000 0.969 470 N CB 0.699 39.228 38.487 0.071 0.000 1.201 470 N HN 0.749 nan 8.380 nan 0.000 0.523 471 W N 1.396 122.673 121.300 -0.038 0.000 2.525 471 W HA -0.167 4.490 4.660 -0.005 0.000 0.347 471 W C 0.884 177.330 176.519 -0.121 0.000 0.931 471 W CA 0.592 57.894 57.345 -0.071 0.000 0.997 471 W CB -0.373 29.086 29.460 -0.002 0.000 1.054 471 W HN 0.143 nan 8.180 nan 0.000 0.570 472 R N 2.366 122.865 120.500 -0.002 0.000 2.837 472 R HA 0.342 4.678 4.340 -0.005 0.000 0.271 472 R C -0.455 175.900 176.300 0.092 0.000 0.993 472 R CA -1.533 54.529 56.100 -0.063 0.000 0.931 472 R CB 1.388 31.468 30.300 -0.367 0.000 1.206 472 R HN 0.236 nan 8.270 nan 0.000 0.474 473 N N 0.650 119.371 118.700 0.036 0.000 2.503 473 N HA 0.228 4.965 4.740 -0.005 0.000 0.267 473 N C -0.466 175.036 175.510 -0.014 0.000 1.214 473 N CA -0.210 52.853 53.050 0.021 0.000 0.959 473 N CB 0.695 39.167 38.487 -0.024 0.000 1.142 473 N HN 0.368 nan 8.380 nan 0.000 0.455 474 I N 1.452 121.966 120.570 -0.093 0.000 2.322 474 I HA 0.040 4.207 4.170 -0.005 0.000 0.292 474 I C 0.185 176.208 176.117 -0.156 0.000 1.060 474 I CA -0.102 61.062 61.300 -0.227 0.000 1.309 474 I CB 0.153 37.983 38.000 -0.284 0.000 1.415 474 I HN 0.387 nan 8.210 nan 0.000 0.492 475 E N 5.634 125.775 120.200 -0.098 0.000 2.266 475 E HA 0.466 4.813 4.350 -0.005 0.000 0.277 475 E C -0.721 175.882 176.600 0.005 0.000 1.018 475 E CA -0.588 55.779 56.400 -0.054 0.000 0.840 475 E CB 2.094 31.753 29.700 -0.068 0.000 1.082 475 E HN 0.423 nan 8.360 nan 0.000 0.395 476 V N -0.827 119.095 119.914 0.014 0.000 3.001 476 V HA 0.512 4.629 4.120 -0.005 0.000 0.314 476 V C -0.239 175.926 176.094 0.118 0.000 1.099 476 V CA -1.312 61.036 62.300 0.079 0.000 0.989 476 V CB 1.791 33.664 31.823 0.084 0.000 1.040 476 V HN 0.545 nan 8.190 nan 0.000 0.434 477 M N 2.412 122.097 119.600 0.141 0.000 2.238 477 M HA 0.708 5.185 4.480 -0.005 0.000 0.347 477 M C 0.073 176.423 176.300 0.084 0.000 1.173 477 M CA 0.291 55.662 55.300 0.119 0.000 1.147 477 M CB 0.706 33.368 32.600 0.104 0.000 1.547 477 M HN 1.187 nan 8.290 nan 0.000 0.455 478 A N 3.322 126.176 122.820 0.058 0.000 2.488 478 A HA 0.649 4.966 4.320 -0.005 0.000 0.298 478 A C -0.758 176.837 177.584 0.019 0.000 1.044 478 A CA -1.018 51.041 52.037 0.036 0.000 0.693 478 A CB 1.497 20.519 19.000 0.036 0.000 1.272 478 A HN 0.809 nan 8.150 nan 0.000 0.402 479 K N 1.518 121.921 120.400 0.004 0.000 2.098 479 K HA 0.449 4.766 4.320 -0.005 0.000 0.258 479 K C 0.040 176.639 176.600 -0.002 0.000 0.973 479 K CA -0.698 55.586 56.287 -0.005 0.000 0.898 479 K CB 1.231 33.718 32.500 -0.022 0.000 1.057 479 K HN 0.702 nan 8.250 nan 0.000 0.447 480 N N 1.085 119.786 118.700 0.002 0.000 2.492 480 N HA 0.093 4.829 4.740 -0.005 0.000 0.260 480 N C -1.180 174.328 175.510 -0.003 0.000 1.215 480 N CA -0.501 52.550 53.050 0.002 0.000 0.923 480 N CB 0.566 39.058 38.487 0.008 0.000 1.092 480 N HN 0.354 nan 8.380 nan 0.000 0.448 481 V N 2.599 122.509 119.914 -0.006 0.000 2.675 481 V HA 0.173 4.290 4.120 -0.005 0.000 0.266 481 V C -0.828 175.259 176.094 -0.010 0.000 0.974 481 V CA -0.700 61.594 62.300 -0.009 0.000 0.890 481 V CB 1.034 32.846 31.823 -0.018 0.000 1.055 481 V HN 0.825 nan 8.190 nan 0.000 0.477 482 E N 2.089 122.286 120.200 -0.004 0.000 2.442 482 E HA -0.198 4.149 4.350 -0.005 0.000 0.256 482 E C 1.058 177.655 176.600 -0.005 0.000 1.095 482 E CA 1.141 57.539 56.400 -0.004 0.000 0.747 482 E CB -1.376 28.319 29.700 -0.008 0.000 1.310 482 E HN 1.958 nan 8.360 nan 0.000 0.396 483 G N -0.804 107.995 108.800 -0.002 0.000 2.350 483 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.298 483 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.298 483 G C 0.102 174.999 174.900 -0.005 0.000 1.037 483 G CA 0.343 45.442 45.100 -0.002 0.000 1.074 483 G HN 0.809 nan 8.290 nan 0.000 0.511 484 V N -0.588 119.322 119.914 -0.007 0.000 2.719 484 V HA 0.316 4.433 4.120 -0.005 0.000 0.289 484 V C 0.097 176.187 176.094 -0.008 0.000 1.167 484 V CA -1.214 61.081 62.300 -0.009 0.000 0.929 484 V CB 1.542 33.357 31.823 -0.015 0.000 1.050 484 V HN 0.254 nan 8.190 nan 0.000 0.448 485 L N 4.564 125.784 121.223 -0.005 0.000 2.574 485 L HA 0.210 4.547 4.340 -0.005 0.000 0.281 485 L C 0.794 177.666 176.870 0.002 0.000 1.212 485 L CA 0.914 55.754 54.840 -0.000 0.000 1.082 485 L CB -0.663 41.396 42.059 -0.000 0.000 1.362 485 L HN 0.543 nan 8.230 nan 0.000 0.451 486 K N 5.399 125.799 120.400 -0.001 0.000 2.249 486 K HA 0.315 4.632 4.320 -0.005 0.000 0.280 486 K C -2.108 174.505 176.600 0.023 0.000 1.033 486 K CA -1.623 54.665 56.287 0.002 0.000 0.946 486 K CB 0.649 33.135 32.500 -0.023 0.000 1.005 486 K HN 0.234 nan 8.250 nan 0.000 0.469 487 P HA 0.011 nan 4.420 nan 0.000 0.270 487 P C -0.762 176.570 177.300 0.052 0.000 1.223 487 P CA 0.101 63.269 63.100 0.115 0.000 0.785 487 P CB 0.737 32.599 31.700 0.269 0.000 0.923 488 L N 0.766 122.023 121.223 0.057 0.000 2.334 488 L HA 0.613 4.950 4.340 -0.005 0.000 0.273 488 L C 0.929 177.737 176.870 -0.102 0.000 1.013 488 L CA -0.350 54.477 54.840 -0.023 0.000 0.816 488 L CB 1.996 44.051 42.059 -0.006 0.000 1.278 488 L HN 0.445 nan 8.230 nan 0.000 0.431 489 T N 0.556 115.028 114.554 -0.137 0.000 2.778 489 T HA 0.669 5.015 4.350 -0.005 0.000 0.293 489 T C -0.569 174.072 174.700 -0.098 0.000 1.144 489 T CA -0.119 61.882 62.100 -0.165 0.000 1.010 489 T CB 1.642 70.351 68.868 -0.264 0.000 1.325 489 T HN 0.700 nan 8.240 nan 0.000 0.515 490 A N 1.952 124.730 122.820 -0.070 0.000 2.583 490 A HA 0.430 4.747 4.320 -0.005 0.000 0.231 490 A C 0.271 177.817 177.584 -0.062 0.000 1.065 490 A CA 0.422 52.442 52.037 -0.028 0.000 0.760 490 A CB -0.364 18.644 19.000 0.012 0.000 1.001 490 A HN 0.846 nan 8.150 nan 0.000 0.509 491 D N -1.073 119.310 120.400 -0.028 0.000 2.621 491 D HA 0.382 5.018 4.640 -0.005 0.000 0.255 491 D C -1.245 175.122 176.300 0.111 0.000 1.122 491 D CA -0.524 53.418 54.000 -0.095 0.000 1.096 491 D CB 0.219 40.949 40.800 -0.118 0.000 1.282 491 D HN 0.310 nan 8.370 nan 0.000 0.619 492 Y N 0.444 120.749 120.300 0.008 0.000 2.676 492 Y HA 0.235 4.781 4.550 -0.006 0.000 0.338 492 Y C -0.279 175.740 175.900 0.198 0.000 1.057 492 Y CA -1.030 57.161 58.100 0.151 0.000 1.314 492 Y CB -0.206 38.389 38.460 0.226 0.000 1.164 492 Y HN 0.070 nan 8.280 nan 0.000 0.509 493 D N 4.042 124.673 120.400 0.385 0.000 2.374 493 D HA 0.130 4.767 4.640 -0.005 0.000 0.240 493 D C 0.274 176.724 176.300 0.250 0.000 1.229 493 D CA 0.069 54.281 54.000 0.354 0.000 0.895 493 D CB 0.694 41.681 40.800 0.311 0.000 1.046 493 D HN 0.417 nan 8.370 nan 0.000 0.498 494 L N 2.297 123.576 121.223 0.094 0.000 2.499 494 L HA -0.038 4.299 4.340 -0.005 0.000 0.273 494 L C 1.450 178.315 176.870 -0.009 0.000 1.195 494 L CA -0.210 54.525 54.840 -0.176 0.000 0.882 494 L CB 0.396 42.299 42.059 -0.260 0.000 1.133 494 L HN 0.383 nan 8.230 nan 0.000 0.483 495 F N 3.395 123.276 119.950 -0.115 0.000 2.335 495 F HA 0.353 4.878 4.527 -0.003 0.000 0.296 495 F C 0.829 176.599 175.800 -0.050 0.000 1.091 495 F CA 0.576 58.572 58.000 -0.008 0.000 1.399 495 F CB 0.357 39.397 39.000 0.066 0.000 1.067 495 F HN 0.485 nan 8.300 nan 0.000 0.520 496 A N -0.046 122.852 122.820 0.129 0.000 2.583 496 A HA 0.567 4.884 4.320 -0.005 0.000 0.292 496 A C -2.002 175.609 177.584 0.046 0.000 1.045 496 A CA -0.683 51.364 52.037 0.017 0.000 0.672 496 A CB 0.445 19.589 19.000 0.239 0.000 1.283 496 A HN 0.108 nan 8.150 nan 0.000 0.419 497 L N 0.907 122.163 121.223 0.055 0.000 2.404 497 L HA 0.693 5.030 4.340 -0.005 0.000 0.272 497 L C 0.098 177.178 176.870 0.351 0.000 0.980 497 L CA -0.592 54.377 54.840 0.215 0.000 0.836 497 L CB 2.014 44.230 42.059 0.261 0.000 1.238 497 L HN 1.004 nan 8.230 nan 0.000 0.408 498 A N 5.776 128.781 122.820 0.309 0.000 2.508 498 A HA 0.658 4.975 4.320 -0.005 0.000 0.336 498 A C -2.523 175.228 177.584 0.279 0.000 1.360 498 A CA -1.400 50.802 52.037 0.275 0.000 0.841 498 A CB 0.112 19.246 19.000 0.223 0.000 1.136 498 A HN 0.300 nan 8.150 nan 0.000 0.489 499 P HA 0.200 nan 4.420 nan 0.000 0.276 499 P C 0.186 177.539 177.300 0.089 0.000 1.244 499 P CA -0.004 63.086 63.100 -0.016 0.000 0.801 499 P CB 1.214 32.612 31.700 -0.503 0.000 1.006 500 S N 1.121 116.817 115.700 -0.007 0.000 2.580 500 S HA 0.170 4.637 4.470 -0.005 0.000 0.274 500 S C 1.589 176.032 174.600 -0.262 0.000 1.329 500 S CA -0.713 57.271 58.200 -0.360 0.000 1.036 500 S CB 0.179 63.069 63.200 -0.517 0.000 0.919 500 S HN 0.391 nan 8.310 nan 0.000 0.515 501 L N 1.624 122.691 121.223 -0.259 0.000 2.081 501 L HA -0.163 4.173 4.340 -0.005 0.000 0.212 501 L C 2.971 179.735 176.870 -0.177 0.000 1.080 501 L CA 1.871 56.609 54.840 -0.170 0.000 0.754 501 L CB -1.075 40.911 42.059 -0.121 0.000 0.893 501 L HN 1.054 nan 8.230 nan 0.000 0.433 502 T N -3.823 110.611 114.554 -0.200 0.000 2.833 502 T HA -0.232 4.115 4.350 -0.005 0.000 0.269 502 T C 1.603 176.201 174.700 -0.170 0.000 1.054 502 T CA 1.301 63.294 62.100 -0.178 0.000 1.135 502 T CB -0.180 68.588 68.868 -0.166 0.000 0.869 502 T HN 0.207 nan 8.240 nan 0.000 0.466 503 E N 1.354 121.453 120.200 -0.169 0.000 2.028 503 E HA -0.012 4.334 4.350 -0.005 0.000 0.191 503 E C 1.881 178.383 176.600 -0.163 0.000 0.988 503 E CA 0.789 57.102 56.400 -0.145 0.000 0.799 503 E CB -0.606 29.015 29.700 -0.132 0.000 0.755 503 E HN 0.493 nan 8.360 nan 0.000 0.447 504 I N 1.135 121.583 120.570 -0.203 0.000 2.248 504 I HA -0.263 3.904 4.170 -0.005 0.000 0.248 504 I C 2.175 178.206 176.117 -0.142 0.000 1.107 504 I CA 1.234 62.425 61.300 -0.182 0.000 1.373 504 I CB -0.541 37.351 38.000 -0.180 0.000 1.055 504 I HN 0.070 nan 8.210 nan 0.000 0.418 505 K N 1.715 122.008 120.400 -0.178 0.000 2.113 505 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 505 K C 1.517 177.962 176.600 -0.258 0.000 1.047 505 K CA 1.699 57.830 56.287 -0.260 0.000 0.928 505 K CB -0.248 32.059 32.500 -0.323 0.000 0.716 505 K HN 0.250 nan 8.250 nan 0.000 0.446 506 K N -0.169 120.115 120.400 -0.193 0.000 2.504 506 K HA 0.023 4.340 4.320 -0.005 0.000 0.199 506 K C 1.149 177.668 176.600 -0.135 0.000 1.028 506 K CA 0.185 56.377 56.287 -0.158 0.000 1.164 506 K CB 0.333 32.763 32.500 -0.117 0.000 0.877 506 K HN 0.137 nan 8.250 nan 0.000 0.508 507 Q N 0.449 120.158 119.800 -0.150 0.000 2.316 507 Q HA 0.222 4.559 4.340 -0.005 0.000 0.235 507 Q C -0.308 175.486 176.000 -0.343 0.000 0.863 507 Q CA 0.135 55.859 55.803 -0.131 0.000 0.939 507 Q CB 0.686 29.409 28.738 -0.026 0.000 1.108 507 Q HN 0.202 nan 8.270 nan 0.000 0.522 508 I N 3.335 123.676 120.570 -0.382 0.000 2.342 508 I HA 0.289 4.456 4.170 -0.005 0.000 0.291 508 I C -2.014 173.878 176.117 -0.375 0.000 1.010 508 I CA -2.351 58.577 61.300 -0.620 0.000 1.308 508 I CB 1.364 39.265 38.000 -0.165 0.000 1.400 508 I HN 0.030 nan 8.210 nan 0.000 0.488 509 P HA 0.006 nan 4.420 nan 0.000 0.267 509 P C 0.357 177.647 177.300 -0.016 0.000 1.328 509 P CA -0.135 62.877 63.100 -0.147 0.000 0.990 509 P CB 0.965 32.603 31.700 -0.103 0.000 1.168 510 Q N 3.598 123.394 119.800 -0.006 0.000 2.221 510 Q HA -0.276 4.061 4.340 -0.005 0.000 0.220 510 Q C 1.868 177.940 176.000 0.120 0.000 1.057 510 Q CA 2.894 58.735 55.803 0.064 0.000 0.949 510 Q CB -0.563 28.192 28.738 0.030 0.000 1.077 510 Q HN 0.666 nan 8.270 nan 0.000 0.436 511 K N 0.026 120.474 120.400 0.079 0.000 2.032 511 K HA -0.159 4.158 4.320 -0.005 0.000 0.209 511 K C 1.896 178.558 176.600 0.103 0.000 1.048 511 K CA 1.625 57.959 56.287 0.080 0.000 0.927 511 K CB -0.391 32.142 32.500 0.056 0.000 0.712 511 K HN 0.250 nan 8.250 nan 0.000 0.441 512 E N 0.598 120.873 120.200 0.124 0.000 2.005 512 E HA -0.231 4.116 4.350 -0.005 0.000 0.198 512 E C 1.882 178.582 176.600 0.168 0.000 1.010 512 E CA 1.688 58.179 56.400 0.152 0.000 0.825 512 E CB -0.424 29.415 29.700 0.231 0.000 0.769 512 E HN 0.457 nan 8.360 nan 0.000 0.456 513 W N 2.219 123.549 121.300 0.050 0.000 2.321 513 W HA -0.237 4.420 4.660 -0.006 0.000 0.285 513 W C 1.669 178.203 176.519 0.024 0.000 1.213 513 W CA 1.874 59.242 57.345 0.040 0.000 1.205 513 W CB -0.055 29.415 29.460 0.017 0.000 1.134 513 W HN 0.117 nan 8.180 nan 0.000 0.549 514 D N -0.546 119.965 120.400 0.184 0.000 2.106 514 D HA -0.185 4.451 4.640 -0.005 0.000 0.203 514 D C 2.076 178.362 176.300 -0.023 0.000 0.977 514 D CA 1.360 55.410 54.000 0.083 0.000 0.844 514 D CB -0.618 40.248 40.800 0.109 0.000 1.002 514 D HN -0.001 nan 8.370 nan 0.000 0.461 515 K N 1.012 121.413 120.400 0.001 0.000 2.362 515 K HA -0.115 4.202 4.320 -0.005 0.000 0.202 515 K C 1.598 178.156 176.600 -0.070 0.000 1.045 515 K CA 0.642 56.916 56.287 -0.021 0.000 0.936 515 K CB 0.075 32.577 32.500 0.004 0.000 0.747 515 K HN 0.035 nan 8.250 nan 0.000 0.467 516 V N 0.744 120.580 119.914 -0.130 0.000 2.374 516 V HA -0.171 3.946 4.120 -0.005 0.000 0.241 516 V C 2.393 178.323 176.094 -0.274 0.000 1.034 516 V CA 1.399 63.576 62.300 -0.206 0.000 1.037 516 V CB -0.124 31.524 31.823 -0.291 0.000 0.682 516 V HN 0.305 nan 8.190 nan 0.000 0.463 517 V N -0.754 118.913 119.914 -0.411 0.000 2.626 517 V HA -0.098 4.019 4.120 -0.005 0.000 0.252 517 V C 1.113 177.090 176.094 -0.194 0.000 1.067 517 V CA 1.708 63.772 62.300 -0.392 0.000 1.081 517 V CB -1.390 30.100 31.823 -0.554 0.000 0.686 517 V HN 0.652 nan 8.190 nan 0.000 0.468 518 N N 1.538 120.157 118.700 -0.135 0.000 3.254 518 N HA 0.214 4.951 4.740 -0.005 0.000 0.308 518 N C -0.065 175.405 175.510 -0.066 0.000 1.281 518 N CA 0.214 53.220 53.050 -0.073 0.000 1.212 518 N CB 0.126 38.589 38.487 -0.041 0.000 1.478 518 N HN 0.571 nan 8.380 nan 0.000 0.548 519 T N -0.241 114.267 114.554 -0.077 0.000 2.907 519 T HA 0.384 4.731 4.350 -0.005 0.000 0.292 519 T C -1.816 172.853 174.700 -0.051 0.000 1.043 519 T CA -1.775 60.287 62.100 -0.063 0.000 1.003 519 T CB 1.690 70.511 68.868 -0.077 0.000 1.084 519 T HN 0.091 nan 8.240 nan 0.000 0.483 520 P HA 0.209 nan 4.420 nan 0.000 0.257 520 P C -0.108 177.173 177.300 -0.031 0.000 1.241 520 P CA -0.112 62.970 63.100 -0.030 0.000 0.816 520 P CB 0.334 32.021 31.700 -0.022 0.000 1.150 521 N N 0.878 119.554 118.700 -0.039 0.000 2.521 521 N HA 0.114 4.851 4.740 -0.005 0.000 0.236 521 N C 0.861 176.344 175.510 -0.045 0.000 1.067 521 N CA 0.104 53.129 53.050 -0.041 0.000 0.939 521 N CB 0.882 39.342 38.487 -0.044 0.000 1.201 521 N HN -0.135 nan 8.380 nan 0.000 0.511 522 S N 2.415 118.092 115.700 -0.037 0.000 2.401 522 S HA -0.237 4.230 4.470 -0.005 0.000 0.236 522 S C 1.748 176.326 174.600 -0.037 0.000 1.058 522 S CA 1.318 59.498 58.200 -0.033 0.000 1.151 522 S CB -0.217 62.970 63.200 -0.022 0.000 1.049 522 S HN 0.597 nan 8.310 nan 0.000 0.432 523 L N 1.568 122.766 121.223 -0.042 0.000 2.201 523 L HA 0.045 4.382 4.340 -0.005 0.000 0.212 523 L C 2.153 178.996 176.870 -0.045 0.000 1.105 523 L CA 1.713 56.528 54.840 -0.042 0.000 0.775 523 L CB -0.546 41.481 42.059 -0.054 0.000 0.913 523 L HN 0.326 nan 8.230 nan 0.000 0.440 524 E N -0.726 119.443 120.200 -0.051 0.000 2.152 524 E HA -0.234 4.113 4.350 -0.005 0.000 0.192 524 E C 2.108 178.670 176.600 -0.063 0.000 0.983 524 E CA 0.594 56.963 56.400 -0.053 0.000 0.818 524 E CB 0.060 29.728 29.700 -0.052 0.000 0.758 524 E HN 0.471 nan 8.360 nan 0.000 0.467 525 K N 0.975 121.332 120.400 -0.072 0.000 1.987 525 K HA -0.303 4.014 4.320 -0.005 0.000 0.216 525 K C 2.295 178.841 176.600 -0.090 0.000 1.051 525 K CA 2.049 58.276 56.287 -0.101 0.000 0.942 525 K CB -0.245 32.194 32.500 -0.103 0.000 0.722 525 K HN 0.090 nan 8.250 nan 0.000 0.444 526 Q N 0.861 120.627 119.800 -0.056 0.000 2.082 526 Q HA -0.288 4.049 4.340 -0.005 0.000 0.211 526 Q C 2.081 178.066 176.000 -0.026 0.000 1.002 526 Q CA 2.342 58.128 55.803 -0.029 0.000 0.868 526 Q CB -0.099 28.632 28.738 -0.012 0.000 0.931 526 Q HN 0.266 nan 8.270 nan 0.000 0.414 527 K N -0.770 119.611 120.400 -0.031 0.000 1.991 527 K HA -0.162 4.155 4.320 -0.005 0.000 0.212 527 K C 2.115 178.695 176.600 -0.033 0.000 1.049 527 K CA 1.404 57.675 56.287 -0.026 0.000 0.932 527 K CB -0.675 31.807 32.500 -0.030 0.000 0.717 527 K HN 0.472 nan 8.250 nan 0.000 0.441 528 G N 0.654 109.421 108.800 -0.056 0.000 2.503 528 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.221 528 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.221 528 G C 1.483 176.346 174.900 -0.062 0.000 1.131 528 G CA 1.277 46.336 45.100 -0.068 0.000 0.756 528 G HN 0.193 nan 8.290 nan 0.000 0.572 529 V N 0.766 120.638 119.914 -0.070 0.000 2.229 529 V HA -0.181 3.936 4.120 -0.005 0.000 0.243 529 V C 3.112 179.248 176.094 0.070 0.000 1.042 529 V CA 2.421 64.716 62.300 -0.008 0.000 1.000 529 V CB -1.205 30.623 31.823 0.009 0.000 0.637 529 V HN 0.414 nan 8.190 nan 0.000 0.446 530 T N 0.712 115.293 114.554 0.046 0.000 2.649 530 T HA -0.264 4.083 4.350 -0.005 0.000 0.268 530 T C 1.804 176.527 174.700 0.039 0.000 1.036 530 T CA 1.999 64.128 62.100 0.049 0.000 1.157 530 T CB -0.481 68.405 68.868 0.029 0.000 0.861 530 T HN 0.425 nan 8.240 nan 0.000 0.445 531 N N 1.003 119.712 118.700 0.015 0.000 2.120 531 N HA 0.025 4.762 4.740 -0.005 0.000 0.188 531 N C 1.972 177.484 175.510 0.003 0.000 1.024 531 N CA 0.807 53.854 53.050 -0.005 0.000 0.852 531 N CB -0.574 37.898 38.487 -0.023 0.000 1.003 531 N HN 0.330 nan 8.380 nan 0.000 0.424 532 L N 1.125 122.380 121.223 0.054 0.000 1.990 532 L HA -0.173 4.163 4.340 -0.005 0.000 0.213 532 L C 2.474 179.446 176.870 0.170 0.000 1.072 532 L CA 1.011 55.936 54.840 0.143 0.000 0.755 532 L CB -0.454 41.775 42.059 0.282 0.000 0.889 532 L HN 0.198 nan 8.230 nan 0.000 0.432 533 L N -0.349 120.975 121.223 0.169 0.000 2.079 533 L HA -0.269 4.067 4.340 -0.005 0.000 0.210 533 L C 2.433 179.358 176.870 0.092 0.000 1.081 533 L CA 1.416 56.343 54.840 0.145 0.000 0.752 533 L CB -0.077 42.056 42.059 0.123 0.000 0.896 533 L HN 0.224 nan 8.230 nan 0.000 0.433 534 I N -0.187 120.411 120.570 0.047 0.000 2.163 534 I HA -0.322 3.845 4.170 -0.005 0.000 0.240 534 I C 2.635 178.740 176.117 -0.020 0.000 1.081 534 I CA 1.457 62.764 61.300 0.012 0.000 1.353 534 I CB -0.414 37.576 38.000 -0.016 0.000 1.054 534 I HN 0.265 nan 8.210 nan 0.000 0.407 535 K N 0.913 121.256 120.400 -0.095 0.000 1.978 535 K HA -0.225 4.092 4.320 -0.005 0.000 0.214 535 K C 1.962 178.441 176.600 -0.202 0.000 1.049 535 K CA 1.955 58.102 56.287 -0.232 0.000 0.939 535 K CB -0.295 31.923 32.500 -0.470 0.000 0.721 535 K HN 0.178 nan 8.250 nan 0.000 0.441 536 Y N -0.593 119.759 120.300 0.087 0.000 2.553 536 Y HA 0.119 4.666 4.550 -0.005 0.000 0.303 536 Y C 1.688 177.662 175.900 0.124 0.000 1.194 536 Y CA 0.648 58.811 58.100 0.104 0.000 1.305 536 Y CB 0.491 39.002 38.460 0.084 0.000 1.045 536 Y HN 0.367 nan 8.280 nan 0.000 0.514 537 G N -1.685 107.245 108.800 0.218 0.000 2.371 537 G HA2 0.061 4.018 3.960 -0.005 0.000 0.205 537 G HA3 0.061 4.018 3.960 -0.005 0.000 0.205 537 G C 1.165 176.227 174.900 0.270 0.000 1.486 537 G CA 0.039 45.255 45.100 0.193 0.000 0.553 537 G HN 0.242 nan 8.290 nan 0.000 1.124 538 I N 0.986 121.653 120.570 0.162 0.000 3.035 538 I HA 0.182 4.349 4.170 -0.005 0.000 0.271 538 I C 1.108 177.227 176.117 0.003 0.000 1.190 538 I CA 0.096 61.468 61.300 0.121 0.000 1.472 538 I CB 0.316 38.344 38.000 0.046 0.000 1.116 538 I HN 0.131 nan 8.210 nan 0.000 0.443 539 E N 2.846 123.047 120.200 0.002 0.000 2.413 539 E HA 0.082 4.429 4.350 -0.005 0.000 0.263 539 E C -0.377 176.180 176.600 -0.071 0.000 1.015 539 E CA 0.119 56.480 56.400 -0.065 0.000 0.916 539 E CB 0.590 30.255 29.700 -0.057 0.000 0.947 539 E HN 0.200 nan 8.360 nan 0.000 0.440 540 R N 3.187 123.602 120.500 -0.143 0.000 2.502 540 R HA 0.332 4.669 4.340 -0.005 0.000 0.300 540 R C -0.700 175.524 176.300 -0.128 0.000 0.984 540 R CA -0.909 55.101 56.100 -0.150 0.000 0.882 540 R CB 1.492 31.654 30.300 -0.231 0.000 1.180 540 R HN 0.323 nan 8.270 nan 0.000 0.444 541 K N 2.693 123.033 120.400 -0.099 0.000 2.211 541 K HA 0.527 4.844 4.320 -0.005 0.000 0.237 541 K C -2.359 174.194 176.600 -0.078 0.000 1.002 541 K CA -2.056 54.183 56.287 -0.081 0.000 0.885 541 K CB 1.252 33.716 32.500 -0.059 0.000 1.136 541 K HN 0.333 nan 8.250 nan 0.000 0.448 542 P HA 0.275 nan 4.420 nan 0.000 0.280 542 P C -0.996 176.281 177.300 -0.039 0.000 1.272 542 P CA -0.143 62.925 63.100 -0.052 0.000 0.819 542 P CB 0.940 32.614 31.700 -0.045 0.000 1.122 543 D N -1.359 119.024 120.400 -0.028 0.000 2.886 543 D HA 0.098 4.734 4.640 -0.005 0.000 0.216 543 D C 1.035 177.333 176.300 -0.003 0.000 1.256 543 D CA -0.301 53.688 54.000 -0.018 0.000 0.844 543 D CB 1.814 42.599 40.800 -0.025 0.000 1.669 543 D HN 0.238 nan 8.370 nan 0.000 0.513 544 S N 1.479 117.182 115.700 0.005 0.000 2.359 544 S HA -0.192 4.275 4.470 -0.005 0.000 0.224 544 S C 1.721 176.335 174.600 0.023 0.000 1.035 544 S CA 2.197 60.409 58.200 0.020 0.000 1.018 544 S CB -0.690 62.524 63.200 0.022 0.000 0.876 544 S HN 0.672 nan 8.310 nan 0.000 0.448 545 T N 1.145 115.705 114.554 0.011 0.000 2.837 545 T HA 0.157 4.504 4.350 -0.005 0.000 0.242 545 T C 1.382 176.082 174.700 0.000 0.000 1.044 545 T CA 0.347 62.449 62.100 0.004 0.000 1.202 545 T CB -0.581 68.285 68.868 -0.003 0.000 0.905 545 T HN 0.346 nan 8.240 nan 0.000 0.413 546 K N 2.103 122.500 120.400 -0.006 0.000 2.591 546 K HA 0.412 4.728 4.320 -0.005 0.000 0.197 546 K C 1.289 177.908 176.600 0.032 0.000 1.026 546 K CA 0.142 56.431 56.287 0.003 0.000 1.127 546 K CB -0.489 31.995 32.500 -0.026 0.000 0.871 546 K HN 0.673 nan 8.250 nan 0.000 0.507 547 G N 0.922 109.736 108.800 0.023 0.000 2.525 547 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.248 547 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.248 547 G C -0.430 174.454 174.900 -0.027 0.000 1.238 547 G CA -0.376 44.729 45.100 0.009 0.000 0.926 547 G HN 0.205 nan 8.290 nan 0.000 0.574 548 T N 1.723 116.246 114.554 -0.051 0.000 2.749 548 T HA 0.656 5.003 4.350 -0.005 0.000 0.287 548 T C 0.335 174.975 174.700 -0.099 0.000 0.970 548 T CA 0.544 62.597 62.100 -0.078 0.000 0.980 548 T CB 0.741 69.553 68.868 -0.094 0.000 0.924 548 T HN 1.484 nan 8.240 nan 0.000 0.456 549 L N -0.308 120.844 121.223 -0.117 0.000 2.933 549 L HA 0.850 5.187 4.340 -0.005 0.000 0.271 549 L C -0.388 176.369 176.870 -0.189 0.000 1.071 549 L CA -1.201 53.541 54.840 -0.162 0.000 0.938 549 L CB 1.421 43.368 42.059 -0.188 0.000 1.534 549 L HN 0.458 nan 8.230 nan 0.000 0.396 550 S N -0.943 114.578 115.700 -0.297 0.000 2.671 550 S HA 0.414 4.881 4.470 -0.005 0.000 0.272 550 S C 0.520 174.941 174.600 -0.297 0.000 1.174 550 S CA -0.109 57.917 58.200 -0.289 0.000 1.004 550 S CB 0.966 63.900 63.200 -0.443 0.000 1.077 550 S HN 0.834 nan 8.310 nan 0.000 0.553 551 N N -0.088 118.519 118.700 -0.155 0.000 2.220 551 N HA 0.007 4.744 4.740 -0.005 0.000 0.182 551 N C 1.862 177.342 175.510 -0.050 0.000 1.023 551 N CA 1.071 54.093 53.050 -0.046 0.000 0.856 551 N CB -0.199 38.345 38.487 0.096 0.000 0.997 551 N HN 0.802 nan 8.380 nan 0.000 0.429 552 W N 1.983 123.314 121.300 0.052 0.000 2.355 552 W HA -0.085 4.574 4.660 -0.003 0.000 0.309 552 W C 1.368 177.906 176.519 0.033 0.000 1.206 552 W CA 0.556 57.928 57.345 0.045 0.000 1.284 552 W CB -1.101 28.392 29.460 0.055 0.000 1.145 552 W HN 0.092 nan 8.180 nan 0.000 0.502 553 Q N 1.157 120.132 119.800 -1.375 0.000 2.197 553 Q HA -0.275 4.061 4.340 -0.005 0.000 0.211 553 Q C 2.290 178.023 176.000 -0.445 0.000 0.993 553 Q CA 2.672 57.769 55.803 -1.176 0.000 0.883 553 Q CB -0.391 27.694 28.738 -1.088 0.000 0.916 553 Q HN 0.457 nan 8.270 nan 0.000 0.418 554 K N 0.733 120.958 120.400 -0.291 0.000 2.044 554 K HA -0.174 4.143 4.320 -0.005 0.000 0.204 554 K C 2.221 178.781 176.600 -0.067 0.000 1.049 554 K CA 1.239 57.439 56.287 -0.144 0.000 0.945 554 K CB 0.016 32.455 32.500 -0.100 0.000 0.724 554 K HN 0.239 nan 8.250 nan 0.000 0.440 555 Q N 0.305 120.095 119.800 -0.016 0.000 2.181 555 Q HA -0.233 4.103 4.340 -0.005 0.000 0.205 555 Q C 1.995 178.023 176.000 0.045 0.000 0.980 555 Q CA 1.739 57.564 55.803 0.036 0.000 0.862 555 Q CB -0.347 28.441 28.738 0.084 0.000 0.905 555 Q HN 0.271 nan 8.270 nan 0.000 0.429 556 M N 0.624 120.254 119.600 0.049 0.000 2.123 556 M HA -0.025 4.452 4.480 -0.005 0.000 0.263 556 M C 1.766 178.066 176.300 0.001 0.000 1.069 556 M CA 1.254 56.594 55.300 0.066 0.000 1.133 556 M CB -0.276 32.390 32.600 0.110 0.000 1.356 556 M HN 0.317 nan 8.290 nan 0.000 0.415 557 L N 0.488 121.678 121.223 -0.054 0.000 2.187 557 L HA -0.210 4.127 4.340 -0.005 0.000 0.213 557 L C 1.385 178.238 176.870 -0.029 0.000 1.100 557 L CA 1.786 56.589 54.840 -0.062 0.000 0.765 557 L CB -0.796 41.208 42.059 -0.091 0.000 0.904 557 L HN 0.353 nan 8.230 nan 0.000 0.437 558 D N -1.360 119.030 120.400 -0.015 0.000 2.113 558 D HA -0.073 4.564 4.640 -0.005 0.000 0.206 558 D C 2.123 178.424 176.300 0.002 0.000 0.979 558 D CA 0.574 54.569 54.000 -0.009 0.000 0.862 558 D CB -0.117 40.682 40.800 -0.002 0.000 1.013 558 D HN -0.045 nan 8.370 nan 0.000 0.455 559 R N 0.551 121.062 120.500 0.019 0.000 2.257 559 R HA -0.181 4.156 4.340 -0.005 0.000 0.265 559 R C 2.271 178.608 176.300 0.062 0.000 1.191 559 R CA 0.668 56.786 56.100 0.031 0.000 1.010 559 R CB -1.095 29.242 30.300 0.061 0.000 0.883 559 R HN 0.361 nan 8.270 nan 0.000 0.473 560 L N 0.398 121.674 121.223 0.088 0.000 1.988 560 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 560 L C 2.073 179.069 176.870 0.209 0.000 1.071 560 L CA 1.313 56.288 54.840 0.225 0.000 0.744 560 L CB -0.602 41.533 42.059 0.127 0.000 0.893 560 L HN 0.203 nan 8.230 nan 0.000 0.433 561 N N 0.499 119.240 118.700 0.069 0.000 2.069 561 N HA -0.249 4.488 4.740 -0.005 0.000 0.191 561 N C 1.724 177.185 175.510 -0.081 0.000 1.031 561 N CA 1.793 54.831 53.050 -0.021 0.000 0.852 561 N CB -0.313 38.149 38.487 -0.043 0.000 1.018 561 N HN 0.505 nan 8.380 nan 0.000 0.423 562 E N 1.088 121.212 120.200 -0.128 0.000 2.204 562 E HA -0.086 4.261 4.350 -0.005 0.000 0.195 562 E C 1.790 178.098 176.600 -0.487 0.000 0.990 562 E CA 1.146 57.344 56.400 -0.337 0.000 0.821 562 E CB -0.049 29.456 29.700 -0.324 0.000 0.750 562 E HN 0.288 nan 8.360 nan 0.000 0.477 563 A N 1.302 124.002 122.820 -0.200 0.000 1.929 563 A HA -0.039 4.278 4.320 -0.005 0.000 0.216 563 A C 2.244 179.788 177.584 -0.067 0.000 1.176 563 A CA 1.190 53.166 52.037 -0.101 0.000 0.628 563 A CB -0.438 18.616 19.000 0.089 0.000 0.816 563 A HN 0.407 nan 8.150 nan 0.000 0.444 564 V N -3.193 116.677 119.914 -0.073 0.000 3.415 564 V HA 0.329 4.446 4.120 -0.005 0.000 0.325 564 V C 1.113 177.220 176.094 0.021 0.000 1.313 564 V CA 1.209 63.467 62.300 -0.071 0.000 1.228 564 V CB -0.444 31.158 31.823 -0.369 0.000 1.131 564 V HN 0.443 nan 8.190 nan 0.000 0.433 565 K N -0.467 119.931 120.400 -0.003 0.000 2.344 565 K HA 0.318 4.635 4.320 -0.005 0.000 0.200 565 K C 1.435 178.165 176.600 0.217 0.000 1.132 565 K CA 0.167 56.508 56.287 0.090 0.000 0.935 565 K CB 0.124 32.631 32.500 0.012 0.000 1.089 565 K HN 0.542 nan 8.250 nan 0.000 0.496 566 Y N 0.314 120.655 120.300 0.069 0.000 2.584 566 Y HA -0.078 4.469 4.550 -0.005 0.000 0.317 566 Y C 1.823 177.754 175.900 0.051 0.000 1.208 566 Y CA -0.103 58.029 58.100 0.053 0.000 1.299 566 Y CB 0.338 38.827 38.460 0.048 0.000 1.047 566 Y HN 0.155 nan 8.280 nan 0.000 0.506 567 T N -1.621 113.053 114.554 0.200 0.000 3.045 567 T HA 0.249 4.596 4.350 -0.005 0.000 0.239 567 T C 1.674 176.445 174.700 0.118 0.000 1.008 567 T CA 1.258 63.439 62.100 0.135 0.000 1.143 567 T CB 0.104 69.050 68.868 0.130 0.000 0.894 567 T HN 0.507 nan 8.240 nan 0.000 0.451 568 G N -0.698 108.193 108.800 0.152 0.000 3.743 568 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.220 568 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.220 568 G C -0.172 174.803 174.900 0.125 0.000 0.914 568 G CA -0.332 44.834 45.100 0.111 0.000 0.851 568 G HN 0.429 nan 8.290 nan 0.000 0.573 569 Y N 3.048 123.394 120.300 0.076 0.000 2.810 569 Y HA 0.325 4.872 4.550 -0.006 0.000 0.332 569 Y C 1.614 177.521 175.900 0.012 0.000 1.243 569 Y CA 1.780 59.909 58.100 0.048 0.000 1.537 569 Y CB 1.218 39.689 38.460 0.018 0.000 1.265 569 Y HN 0.178 nan 8.280 nan 0.000 0.572 570 T N 0.553 114.764 114.554 -0.572 0.000 3.231 570 T HA 0.259 4.606 4.350 -0.005 0.000 0.292 570 T C 1.104 175.495 174.700 -0.516 0.000 1.001 570 T CA 0.145 62.021 62.100 -0.372 0.000 0.920 570 T CB -0.179 68.556 68.868 -0.222 0.000 1.140 570 T HN 0.711 nan 8.240 nan 0.000 0.525 571 G N -0.123 107.995 108.800 -1.137 0.000 3.088 571 G HA2 0.538 4.495 3.960 -0.005 0.000 0.217 571 G HA3 0.538 4.495 3.960 -0.005 0.000 0.217 571 G C 1.012 175.910 174.900 -0.003 0.000 1.159 571 G CA 0.066 44.797 45.100 -0.616 0.000 0.760 571 G HN 1.073 nan 8.290 nan 0.000 0.550 572 G N 0.191 109.082 108.800 0.153 0.000 3.110 572 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.238 572 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.238 572 G C -0.916 174.118 174.900 0.224 0.000 1.647 572 G CA -0.013 45.197 45.100 0.183 0.000 1.146 572 G HN 0.402 nan 8.290 nan 0.000 0.545 573 D N -0.714 119.735 120.400 0.081 0.000 2.269 573 D HA 0.651 5.287 4.640 -0.005 0.000 0.244 573 D C 0.647 176.788 176.300 -0.266 0.000 0.992 573 D CA 0.192 54.136 54.000 -0.092 0.000 0.894 573 D CB 2.511 43.260 40.800 -0.085 0.000 1.248 573 D HN 0.586 nan 8.370 nan 0.000 0.468 574 V N 1.124 120.794 119.914 -0.406 0.000 3.635 574 V HA 0.211 4.328 4.120 -0.005 0.000 0.266 574 V C -0.569 175.319 176.094 -0.344 0.000 1.316 574 V CA 0.505 62.441 62.300 -0.608 0.000 1.060 574 V CB 0.692 31.893 31.823 -1.037 0.000 0.820 574 V HN 0.329 nan 8.190 nan 0.000 0.447 575 V N 1.720 121.534 119.914 -0.167 0.000 2.376 575 V HA 0.392 4.508 4.120 -0.005 0.000 0.287 575 V C 0.360 176.330 176.094 -0.206 0.000 1.015 575 V CA -0.208 62.030 62.300 -0.104 0.000 0.834 575 V CB 1.091 32.927 31.823 0.022 0.000 1.001 575 V HN 0.459 nan 8.190 nan 0.000 0.428 576 N N 2.365 120.836 118.700 -0.381 0.000 2.368 576 N HA 0.121 4.858 4.740 -0.005 0.000 0.178 576 N C 0.171 175.493 175.510 -0.312 0.000 1.076 576 N CA 0.159 52.996 53.050 -0.355 0.000 0.889 576 N CB 0.432 38.708 38.487 -0.352 0.000 1.040 576 N HN 0.875 nan 8.380 nan 0.000 0.463 577 H N -1.633 117.405 119.070 -0.054 0.000 3.048 577 H HA 0.634 5.187 4.556 -0.005 0.000 0.296 577 H C 0.238 175.512 175.328 -0.090 0.000 1.508 577 H CA -1.164 54.843 56.048 -0.067 0.000 1.250 577 H CB -0.069 29.659 29.762 -0.056 0.000 1.896 577 H HN -0.097 nan 8.280 nan 0.000 0.604 578 G N -0.537 108.341 108.800 0.130 0.000 2.651 578 G HA2 0.394 4.351 3.960 -0.005 0.000 0.260 578 G HA3 0.394 4.351 3.960 -0.005 0.000 0.260 578 G C -0.180 174.706 174.900 -0.023 0.000 1.216 578 G CA -0.174 44.917 45.100 -0.016 0.000 0.913 578 G HN 0.942 nan 8.290 nan 0.000 0.535 579 T N -1.899 112.593 114.554 -0.103 0.000 2.930 579 T HA 0.128 4.475 4.350 -0.005 0.000 0.306 579 T C 1.165 175.748 174.700 -0.195 0.000 1.045 579 T CA 0.246 62.257 62.100 -0.147 0.000 1.134 579 T CB 1.461 70.207 68.868 -0.205 0.000 0.961 579 T HN 0.623 nan 8.240 nan 0.000 0.545 580 E N 1.043 121.108 120.200 -0.227 0.000 2.394 580 E HA -0.234 4.112 4.350 -0.005 0.000 0.202 580 E C 1.764 178.167 176.600 -0.328 0.000 1.029 580 E CA 1.159 57.407 56.400 -0.252 0.000 0.855 580 E CB -0.376 29.184 29.700 -0.232 0.000 0.770 580 E HN 0.638 nan 8.360 nan 0.000 0.527 581 Q N 0.215 119.786 119.800 -0.381 0.000 2.500 581 Q HA -0.038 4.299 4.340 -0.005 0.000 0.213 581 Q C 0.390 176.276 176.000 -0.192 0.000 0.974 581 Q CA 0.956 56.547 55.803 -0.353 0.000 0.918 581 Q CB 0.180 28.676 28.738 -0.403 0.000 0.980 581 Q HN 0.405 nan 8.270 nan 0.000 0.505 582 D N -1.312 118.982 120.400 -0.177 0.000 2.469 582 D HA 0.046 4.683 4.640 -0.005 0.000 0.215 582 D C -0.134 176.063 176.300 -0.172 0.000 1.154 582 D CA -0.065 53.835 54.000 -0.167 0.000 0.832 582 D CB 0.230 40.952 40.800 -0.130 0.000 1.008 582 D HN 0.186 nan 8.370 nan 0.000 0.506 583 N N 1.731 120.320 118.700 -0.184 0.000 2.878 583 N HA -0.014 4.723 4.740 -0.005 0.000 0.282 583 N C 0.883 176.302 175.510 -0.151 0.000 1.284 583 N CA 0.126 53.097 53.050 -0.132 0.000 1.053 583 N CB 0.353 38.774 38.487 -0.110 0.000 1.382 583 N HN 0.258 nan 8.380 nan 0.000 0.529 584 E N 0.038 120.131 120.200 -0.179 0.000 2.160 584 E HA -0.183 4.163 4.350 -0.005 0.000 0.195 584 E C 1.267 177.749 176.600 -0.197 0.000 0.991 584 E CA 0.879 57.158 56.400 -0.202 0.000 0.810 584 E CB 0.310 29.893 29.700 -0.194 0.000 0.742 584 E HN 0.387 nan 8.360 nan 0.000 0.466 585 E N 0.106 120.205 120.200 -0.169 0.000 1.997 585 E HA -0.120 4.227 4.350 -0.005 0.000 0.201 585 E C 0.420 176.710 176.600 -0.517 0.000 1.011 585 E CA 1.161 57.391 56.400 -0.283 0.000 0.847 585 E CB -0.176 29.515 29.700 -0.015 0.000 0.787 585 E HN 0.175 nan 8.360 nan 0.000 0.472 586 F N 1.665 121.579 119.950 -0.061 0.000 2.438 586 F HA 0.270 4.786 4.527 -0.018 0.000 0.315 586 F C -2.088 173.689 175.800 -0.039 0.000 1.258 586 F CA -2.447 55.528 58.000 -0.041 0.000 1.180 586 F CB 0.755 39.737 39.000 -0.029 0.000 1.412 586 F HN -0.123 nan 8.300 nan 0.000 0.544 587 P HA -0.006 nan 4.420 nan 0.000 0.266 587 P C -0.263 177.076 177.300 0.065 0.000 1.195 587 P CA 0.350 63.469 63.100 0.032 0.000 0.768 587 P CB 1.278 32.983 31.700 0.009 0.000 0.838 588 E N 1.895 122.141 120.200 0.078 0.000 2.244 588 E HA 0.349 4.696 4.350 -0.005 0.000 0.266 588 E C -0.450 176.182 176.600 0.054 0.000 0.914 588 E CA -0.915 55.528 56.400 0.072 0.000 0.794 588 E CB 2.301 32.064 29.700 0.105 0.000 1.210 588 E HN 0.379 nan 8.360 nan 0.000 0.414 589 K N 2.179 122.560 120.400 -0.031 0.000 2.464 589 K HA 0.275 4.592 4.320 -0.005 0.000 0.252 589 K C -1.437 175.211 176.600 0.080 0.000 1.000 589 K CA -0.436 55.747 56.287 -0.172 0.000 0.951 589 K CB 0.432 32.654 32.500 -0.464 0.000 1.183 589 K HN 0.332 nan 8.250 nan 0.000 0.445 590 D N 2.793 123.379 120.400 0.311 0.000 2.193 590 D HA 0.173 4.810 4.640 -0.005 0.000 0.244 590 D C 0.734 177.221 176.300 0.312 0.000 1.064 590 D CA -0.681 53.484 54.000 0.274 0.000 0.845 590 D CB 1.401 42.369 40.800 0.279 0.000 1.148 590 D HN 0.362 nan 8.370 nan 0.000 0.464 591 N N 1.567 120.391 118.700 0.207 0.000 2.028 591 N HA -0.117 4.620 4.740 -0.005 0.000 0.194 591 N C -0.104 175.483 175.510 0.128 0.000 1.050 591 N CA 1.000 54.162 53.050 0.187 0.000 0.848 591 N CB -0.039 38.520 38.487 0.121 0.000 1.038 591 N HN 0.566 nan 8.380 nan 0.000 0.423 592 E N 0.773 121.029 120.200 0.093 0.000 2.223 592 E HA 0.249 4.596 4.350 -0.005 0.000 0.282 592 E C -0.384 176.240 176.600 0.040 0.000 1.046 592 E CA -0.100 56.330 56.400 0.050 0.000 0.857 592 E CB 1.249 30.984 29.700 0.058 0.000 1.055 592 E HN 0.127 nan 8.360 nan 0.000 0.409 593 I N 3.659 124.203 120.570 -0.043 0.000 2.436 593 I HA 0.240 4.407 4.170 -0.005 0.000 0.289 593 I C -0.554 175.543 176.117 -0.033 0.000 1.010 593 I CA -0.813 60.436 61.300 -0.084 0.000 1.098 593 I CB 0.898 38.680 38.000 -0.363 0.000 1.266 593 I HN 0.492 nan 8.210 nan 0.000 0.434 594 F N 7.659 127.573 119.950 -0.060 0.000 2.410 594 F HA 0.601 5.124 4.527 -0.006 0.000 0.348 594 F C -0.233 175.557 175.800 -0.016 0.000 1.106 594 F CA -0.201 57.770 58.000 -0.047 0.000 1.163 594 F CB 0.676 39.661 39.000 -0.025 0.000 1.129 594 F HN 0.245 nan 8.300 nan 0.000 0.516 595 I N 6.850 127.045 120.570 -0.625 0.000 2.730 595 I HA 0.396 4.563 4.170 -0.005 0.000 0.298 595 I C -0.960 174.841 176.117 -0.528 0.000 1.089 595 I CA -0.788 60.279 61.300 -0.389 0.000 1.041 595 I CB 2.449 40.245 38.000 -0.340 0.000 1.235 595 I HN 0.391 nan 8.210 nan 0.000 0.423 596 I N 4.386 124.817 120.570 -0.232 0.000 2.495 596 I HA 0.173 4.339 4.170 -0.005 0.000 0.277 596 I C -0.429 175.588 176.117 -0.167 0.000 1.045 596 I CA -0.629 60.561 61.300 -0.184 0.000 1.135 596 I CB 1.064 39.029 38.000 -0.057 0.000 1.241 596 I HN 0.679 nan 8.210 nan 0.000 0.469 597 N N 7.656 126.204 118.700 -0.253 0.000 2.340 597 N HA 0.089 4.826 4.740 -0.005 0.000 0.236 597 N C -1.757 173.503 175.510 -0.416 0.000 1.296 597 N CA -1.040 51.642 53.050 -0.613 0.000 0.896 597 N CB -0.026 38.164 38.487 -0.495 0.000 1.127 597 N HN 0.270 nan 8.380 nan 0.000 0.442 598 P HA -0.125 nan 4.420 nan 0.000 0.231 598 P C 0.029 177.290 177.300 -0.066 0.000 1.158 598 P CA 1.129 64.129 63.100 -0.167 0.000 0.763 598 P CB 0.241 31.918 31.700 -0.037 0.000 0.805 599 E N -0.708 119.437 120.200 -0.092 0.000 2.216 599 E HA 0.107 4.454 4.350 -0.005 0.000 0.192 599 E C 1.746 178.352 176.600 0.011 0.000 0.973 599 E CA 1.189 57.574 56.400 -0.025 0.000 0.851 599 E CB -0.293 29.390 29.700 -0.028 0.000 0.804 599 E HN 0.355 nan 8.360 nan 0.000 0.477 600 G N 1.495 110.310 108.800 0.024 0.000 2.260 600 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.179 600 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.179 600 G C -0.098 174.917 174.900 0.192 0.000 1.002 600 G CA -0.242 44.927 45.100 0.116 0.000 0.677 600 G HN 0.224 nan 8.290 nan 0.000 0.486 601 E N 0.251 120.513 120.200 0.103 0.000 2.383 601 E HA 0.502 4.849 4.350 -0.005 0.000 0.264 601 E C -0.200 176.586 176.600 0.310 0.000 1.050 601 E CA -0.108 56.359 56.400 0.111 0.000 0.896 601 E CB 0.733 30.448 29.700 0.024 0.000 0.982 601 E HN 0.345 nan 8.360 nan 0.000 0.424 602 F N 1.722 121.604 119.950 -0.114 0.000 2.397 602 F HA 0.545 5.070 4.527 -0.004 0.000 0.331 602 F C 0.470 176.084 175.800 -0.310 0.000 1.090 602 F CA -0.968 56.879 58.000 -0.256 0.000 1.065 602 F CB 0.964 39.943 39.000 -0.035 0.000 1.184 602 F HN 0.145 nan 8.300 nan 0.000 0.499 603 I N 2.918 123.255 120.570 -0.388 0.000 2.752 603 I HA 0.341 4.508 4.170 -0.005 0.000 0.295 603 I C -1.590 174.283 176.117 -0.407 0.000 1.219 603 I CA -0.819 60.282 61.300 -0.331 0.000 1.030 603 I CB 2.915 40.698 38.000 -0.362 0.000 1.259 603 I HN 0.375 nan 8.210 nan 0.000 0.423 604 L N 5.190 126.286 121.223 -0.212 0.000 2.518 604 L HA 0.450 4.787 4.340 -0.005 0.000 0.262 604 L C 0.270 177.059 176.870 -0.134 0.000 0.982 604 L CA 0.042 54.812 54.840 -0.116 0.000 0.873 604 L CB 1.588 43.687 42.059 0.067 0.000 1.198 604 L HN 0.806 nan 8.230 nan 0.000 0.427 605 T N 0.600 115.029 114.554 -0.210 0.000 2.680 605 T HA 0.230 4.576 4.350 -0.005 0.000 0.314 605 T C 0.709 175.364 174.700 -0.074 0.000 1.045 605 T CA 0.060 62.058 62.100 -0.171 0.000 1.025 605 T CB 0.862 69.591 68.868 -0.231 0.000 1.000 605 T HN 0.745 nan 8.240 nan 0.000 0.535 606 K N 0.018 120.391 120.400 -0.045 0.000 2.464 606 K HA 0.258 4.575 4.320 -0.005 0.000 0.206 606 K C 0.124 176.738 176.600 0.023 0.000 1.186 606 K CA -0.313 55.972 56.287 -0.003 0.000 0.990 606 K CB 0.458 32.959 32.500 0.001 0.000 1.003 606 K HN 0.465 nan 8.250 nan 0.000 0.562 607 N N -0.711 117.997 118.700 0.013 0.000 2.405 607 N HA 0.062 4.799 4.740 -0.005 0.000 0.285 607 N C -0.609 174.950 175.510 0.081 0.000 1.262 607 N CA -0.576 52.512 53.050 0.064 0.000 0.773 607 N CB 1.042 39.554 38.487 0.041 0.000 1.490 607 N HN 0.048 nan 8.380 nan 0.000 0.486 608 W N 1.456 122.755 121.300 -0.002 0.000 2.363 608 W HA -0.141 4.515 4.660 -0.005 0.000 0.296 608 W C 0.579 177.081 176.519 -0.028 0.000 1.212 608 W CA 1.524 58.884 57.345 0.025 0.000 1.260 608 W CB 0.442 29.927 29.460 0.043 0.000 1.131 608 W HN 0.616 nan 8.180 nan 0.000 0.530 609 E N 0.166 120.341 120.200 -0.043 0.000 2.028 609 E HA -0.250 4.097 4.350 -0.005 0.000 0.190 609 E C 2.198 178.661 176.600 -0.230 0.000 0.984 609 E CA 1.809 58.106 56.400 -0.172 0.000 0.800 609 E CB -1.160 28.504 29.700 -0.060 0.000 0.758 609 E HN 0.191 nan 8.360 nan 0.000 0.448 610 M N 0.511 120.029 119.600 -0.136 0.000 2.108 610 M HA -0.218 4.259 4.480 -0.005 0.000 0.261 610 M C 1.639 177.856 176.300 -0.139 0.000 1.066 610 M CA 1.710 56.942 55.300 -0.112 0.000 1.107 610 M CB -0.222 32.339 32.600 -0.064 0.000 1.356 610 M HN 0.119 nan 8.290 nan 0.000 0.406 611 T N 0.247 114.672 114.554 -0.216 0.000 2.652 611 T HA -0.113 4.234 4.350 -0.005 0.000 0.267 611 T C 1.631 176.157 174.700 -0.290 0.000 1.039 611 T CA 1.612 63.557 62.100 -0.258 0.000 1.153 611 T CB -1.038 67.598 68.868 -0.387 0.000 0.863 611 T HN 0.692 nan 8.240 nan 0.000 0.428 612 G N 1.352 109.815 108.800 -0.563 0.000 2.514 612 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.217 612 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.217 612 G C 1.684 176.245 174.900 -0.564 0.000 1.198 612 G CA 0.895 45.450 45.100 -0.909 0.000 0.780 612 G HN 0.392 nan 8.290 nan 0.000 0.565 613 R N -0.772 119.493 120.500 -0.393 0.000 2.096 613 R HA -0.112 4.225 4.340 -0.005 0.000 0.240 613 R C 2.316 178.481 176.300 -0.224 0.000 1.139 613 R CA 1.654 57.589 56.100 -0.275 0.000 0.952 613 R CB -0.627 29.561 30.300 -0.187 0.000 0.854 613 R HN 0.419 nan 8.270 nan 0.000 0.436 614 F N 1.301 121.087 119.950 -0.273 0.000 2.043 614 F HA -0.230 4.293 4.527 -0.006 0.000 0.297 614 F C 1.945 177.582 175.800 -0.273 0.000 1.121 614 F CA 1.754 59.616 58.000 -0.230 0.000 1.199 614 F CB -0.245 38.631 39.000 -0.205 0.000 0.968 614 F HN -0.081 nan 8.300 nan 0.000 0.478 615 I N 0.212 120.705 120.570 -0.128 0.000 2.335 615 I HA -0.296 3.870 4.170 -0.005 0.000 0.251 615 I C 2.169 178.036 176.117 -0.416 0.000 1.129 615 I CA 1.697 62.815 61.300 -0.303 0.000 1.402 615 I CB -0.758 37.069 38.000 -0.288 0.000 1.069 615 I HN 0.313 nan 8.210 nan 0.000 0.424 616 E N 0.967 120.944 120.200 -0.373 0.000 2.072 616 E HA -0.231 4.115 4.350 -0.005 0.000 0.191 616 E C 2.197 178.625 176.600 -0.287 0.000 0.985 616 E CA 0.990 57.207 56.400 -0.306 0.000 0.801 616 E CB -0.045 29.482 29.700 -0.289 0.000 0.750 616 E HN 0.406 nan 8.360 nan 0.000 0.452 617 K N 0.823 121.018 120.400 -0.341 0.000 2.062 617 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 617 K C 1.288 177.671 176.600 -0.363 0.000 1.051 617 K CA 1.581 57.678 56.287 -0.316 0.000 0.941 617 K CB 0.117 32.424 32.500 -0.321 0.000 0.719 617 K HN 0.023 nan 8.250 nan 0.000 0.440 618 N N -0.437 117.920 118.700 -0.571 0.000 2.432 618 N HA 0.117 4.853 4.740 -0.005 0.000 0.174 618 N C 1.429 176.598 175.510 -0.568 0.000 1.037 618 N CA 0.607 53.322 53.050 -0.559 0.000 0.892 618 N CB 0.394 38.379 38.487 -0.836 0.000 1.049 618 N HN 0.130 nan 8.380 nan 0.000 0.442 619 I N -0.627 119.581 120.570 -0.602 0.000 3.578 619 I HA 0.049 4.215 4.170 -0.005 0.000 0.238 619 I C 1.730 177.723 176.117 -0.208 0.000 1.080 619 I CA 0.427 61.408 61.300 -0.532 0.000 1.538 619 I CB -0.794 36.808 38.000 -0.663 0.000 1.477 619 I HN -0.082 nan 8.210 nan 0.000 0.464 620 T N 1.164 115.587 114.554 -0.218 0.000 2.567 620 T HA -0.243 4.104 4.350 -0.005 0.000 0.261 620 T C 1.289 175.972 174.700 -0.029 0.000 1.123 620 T CA 2.182 64.236 62.100 -0.076 0.000 1.166 620 T CB -0.686 68.119 68.868 -0.104 0.000 0.860 620 T HN 0.596 nan 8.240 nan 0.000 0.436 621 G N 1.302 110.059 108.800 -0.071 0.000 4.084 621 G HA2 0.477 4.434 3.960 -0.005 0.000 0.293 621 G HA3 0.477 4.434 3.960 -0.005 0.000 0.293 621 G C 0.010 174.897 174.900 -0.022 0.000 1.303 621 G CA -0.263 44.815 45.100 -0.036 0.000 1.289 621 G HN 0.194 nan 8.290 nan 0.000 0.609 622 K N -0.288 120.126 120.400 0.024 0.000 2.054 622 K HA 0.386 4.703 4.320 -0.005 0.000 0.248 622 K C -0.869 175.814 176.600 0.137 0.000 1.019 622 K CA -0.972 55.369 56.287 0.089 0.000 0.855 622 K CB 1.030 33.601 32.500 0.118 0.000 1.473 622 K HN -0.121 nan 8.250 nan 0.000 0.483 623 D N 1.597 122.073 120.400 0.126 0.000 2.973 623 D HA 0.172 4.809 4.640 -0.005 0.000 0.263 623 D C -0.757 175.391 176.300 -0.253 0.000 1.266 623 D CA 0.155 54.112 54.000 -0.072 0.000 0.975 623 D CB -0.021 40.689 40.800 -0.151 0.000 1.032 623 D HN 0.218 nan 8.370 nan 0.000 0.510 624 Y N 0.030 120.319 120.300 -0.018 0.000 2.499 624 Y HA 0.315 4.862 4.550 -0.006 0.000 0.347 624 Y C 0.026 175.935 175.900 0.016 0.000 0.987 624 Y CA -1.325 56.767 58.100 -0.012 0.000 1.044 624 Y CB 1.627 40.066 38.460 -0.034 0.000 1.245 624 Y HN 0.005 nan 8.280 nan 0.000 0.461 625 L N 3.937 125.252 121.223 0.153 0.000 2.290 625 L HA 0.472 4.809 4.340 -0.005 0.000 0.284 625 L C -1.582 175.422 176.870 0.224 0.000 1.078 625 L CA -0.413 54.507 54.840 0.132 0.000 0.815 625 L CB 0.077 42.143 42.059 0.012 0.000 1.162 625 L HN 0.640 nan 8.230 nan 0.000 0.435 626 Y N 5.463 125.825 120.300 0.103 0.000 2.482 626 Y HA 0.560 5.107 4.550 -0.004 0.000 0.334 626 Y C -1.638 174.352 175.900 0.151 0.000 1.091 626 Y CA -0.958 57.180 58.100 0.064 0.000 1.027 626 Y CB 1.305 39.805 38.460 0.067 0.000 1.306 626 Y HN 0.681 nan 8.280 nan 0.000 0.446 627 Y N 4.127 124.271 120.300 -0.260 0.000 2.576 627 Y HA 0.826 5.373 4.550 -0.005 0.000 0.346 627 Y C -1.697 173.991 175.900 -0.353 0.000 1.018 627 Y CA -2.465 55.558 58.100 -0.127 0.000 1.050 627 Y CB 0.988 39.348 38.460 -0.167 0.000 1.280 627 Y HN 0.508 nan 8.280 nan 0.000 0.474 628 F N -0.454 119.495 119.950 -0.001 0.000 2.538 628 F HA 0.540 5.064 4.527 -0.004 0.000 0.325 628 F C -0.070 175.593 175.800 -0.229 0.000 1.066 628 F CA -1.714 56.153 58.000 -0.222 0.000 0.946 628 F CB 1.275 40.112 39.000 -0.273 0.000 1.199 628 F HN 0.749 nan 8.300 nan 0.000 0.473 629 N N 2.207 120.618 118.700 -0.482 0.000 2.142 629 N HA -0.116 4.621 4.740 -0.005 0.000 0.282 629 N C 1.034 176.141 175.510 -0.672 0.000 1.342 629 N CA -0.210 52.362 53.050 -0.796 0.000 0.831 629 N CB 0.574 38.158 38.487 -1.506 0.000 1.083 629 N HN 0.560 nan 8.380 nan 0.000 0.492 630 R N 1.758 121.982 120.500 -0.460 0.000 2.211 630 R HA -0.103 4.234 4.340 -0.005 0.000 0.240 630 R C 0.847 177.001 176.300 -0.243 0.000 1.144 630 R CA 0.857 56.749 56.100 -0.347 0.000 0.992 630 R CB -0.360 29.770 30.300 -0.282 0.000 0.869 630 R HN 0.474 nan 8.270 nan 0.000 0.462 631 S N 0.040 115.562 115.700 -0.297 0.000 2.671 631 S HA 0.127 4.593 4.470 -0.005 0.000 0.220 631 S C 0.038 174.634 174.600 -0.006 0.000 0.951 631 S CA -0.248 57.856 58.200 -0.159 0.000 0.932 631 S CB -0.067 63.026 63.200 -0.178 0.000 0.777 631 S HN 0.272 nan 8.310 nan 0.000 0.508 632 Y N 2.365 122.685 120.300 0.033 0.000 2.319 632 Y HA 0.137 4.686 4.550 -0.003 0.000 0.328 632 Y C 0.985 176.909 175.900 0.040 0.000 1.133 632 Y CA -0.897 57.254 58.100 0.086 0.000 1.265 632 Y CB 0.396 39.056 38.460 0.332 0.000 1.218 632 Y HN 0.183 nan 8.280 nan 0.000 0.508 633 N N 0.404 119.082 118.700 -0.036 0.000 2.909 633 N HA -0.201 4.536 4.740 -0.005 0.000 0.242 633 N C -0.552 174.969 175.510 0.018 0.000 0.975 633 N CA 1.051 53.986 53.050 -0.192 0.000 0.921 633 N CB -0.822 37.745 38.487 0.133 0.000 1.112 633 N HN 0.616 nan 8.380 nan 0.000 0.581 634 K N 0.083 120.501 120.400 0.030 0.000 2.296 634 K HA 0.665 4.982 4.320 -0.005 0.000 0.243 634 K C 0.052 176.776 176.600 0.207 0.000 1.082 634 K CA -0.781 55.599 56.287 0.155 0.000 0.929 634 K CB 0.820 33.360 32.500 0.066 0.000 1.353 634 K HN -0.077 nan 8.250 nan 0.000 0.536 635 I N 0.510 121.166 120.570 0.143 0.000 2.697 635 I HA 0.242 4.409 4.170 -0.005 0.000 0.279 635 I C -0.205 175.920 176.117 0.012 0.000 1.171 635 I CA -0.846 60.529 61.300 0.125 0.000 1.135 635 I CB 0.715 38.776 38.000 0.102 0.000 1.445 635 I HN 0.465 nan 8.210 nan 0.000 0.541 636 A N 5.770 128.576 122.820 -0.024 0.000 2.567 636 A HA 0.099 4.416 4.320 -0.005 0.000 0.263 636 A C -1.247 176.243 177.584 -0.157 0.000 1.030 636 A CA -0.146 51.824 52.037 -0.112 0.000 0.833 636 A CB -0.449 18.473 19.000 -0.131 0.000 0.924 636 A HN 0.527 nan 8.150 nan 0.000 0.518 637 P HA -0.229 nan 4.420 nan 0.000 0.211 637 P C 1.894 179.025 177.300 -0.282 0.000 1.181 637 P CA 2.009 64.996 63.100 -0.189 0.000 0.929 637 P CB -0.097 31.496 31.700 -0.178 0.000 0.789 638 G N 0.428 108.897 108.800 -0.551 0.000 2.839 638 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.221 638 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.221 638 G C 1.049 175.683 174.900 -0.444 0.000 1.271 638 G CA 1.883 46.367 45.100 -1.026 0.000 0.789 638 G HN 0.544 nan 8.290 nan 0.000 0.659 639 N N -0.193 118.293 118.700 -0.355 0.000 2.336 639 N HA 0.142 4.879 4.740 -0.005 0.000 0.189 639 N C 0.105 175.607 175.510 -0.014 0.000 1.113 639 N CA 0.373 53.442 53.050 0.032 0.000 0.858 639 N CB 0.138 38.730 38.487 0.175 0.000 0.970 639 N HN 0.326 nan 8.380 nan 0.000 0.471 640 K N 0.079 120.433 120.400 -0.077 0.000 3.156 640 K HA -0.206 4.111 4.320 -0.005 0.000 0.266 640 K C -0.792 175.812 176.600 0.007 0.000 0.966 640 K CA 0.322 56.588 56.287 -0.036 0.000 0.719 640 K CB -1.396 31.091 32.500 -0.021 0.000 1.333 640 K HN 0.539 nan 8.250 nan 0.000 0.468 641 A N 0.785 123.611 122.820 0.010 0.000 2.325 641 A HA 0.587 4.904 4.320 -0.005 0.000 0.333 641 A C -1.246 176.401 177.584 0.104 0.000 1.155 641 A CA -0.550 51.517 52.037 0.049 0.000 0.814 641 A CB 0.680 19.694 19.000 0.024 0.000 1.206 641 A HN 0.324 nan 8.150 nan 0.000 0.482 642 Y N 2.653 122.947 120.300 -0.011 0.000 2.417 642 Y HA 0.587 5.133 4.550 -0.007 0.000 0.336 642 Y C -0.722 175.176 175.900 -0.003 0.000 0.961 642 Y CA -0.727 57.379 58.100 0.011 0.000 1.215 642 Y CB 0.633 39.096 38.460 0.005 0.000 1.120 642 Y HN 0.493 nan 8.280 nan 0.000 0.499 643 I N 5.685 126.118 120.570 -0.229 0.000 2.354 643 I HA 0.235 4.402 4.170 -0.005 0.000 0.286 643 I C -0.272 175.676 176.117 -0.282 0.000 1.007 643 I CA -0.758 60.382 61.300 -0.267 0.000 1.167 643 I CB 1.480 39.364 38.000 -0.194 0.000 1.320 643 I HN 0.535 nan 8.210 nan 0.000 0.458 644 E N 6.037 126.104 120.200 -0.222 0.000 2.354 644 E HA 0.194 4.541 4.350 -0.005 0.000 0.269 644 E C -1.420 175.350 176.600 0.283 0.000 1.036 644 E CA -0.035 56.353 56.400 -0.021 0.000 0.876 644 E CB 1.270 31.006 29.700 0.059 0.000 1.009 644 E HN 0.483 nan 8.360 nan 0.000 0.416 645 W N 4.398 125.675 121.300 -0.038 0.000 3.544 645 W HA 0.098 4.757 4.660 -0.002 0.000 0.326 645 W C -1.072 175.336 176.519 -0.185 0.000 1.137 645 W CA -0.751 56.514 57.345 -0.135 0.000 1.252 645 W CB 1.252 30.562 29.460 -0.249 0.000 1.302 645 W HN 0.562 nan 8.180 nan 0.000 0.467 646 T N 1.850 116.146 114.554 -0.430 0.000 2.800 646 T HA -0.061 4.286 4.350 -0.005 0.000 0.283 646 T C -0.376 174.195 174.700 -0.215 0.000 0.999 646 T CA 0.481 62.398 62.100 -0.305 0.000 1.176 646 T CB 0.877 69.513 68.868 -0.387 0.000 0.973 646 T HN 0.299 nan 8.240 nan 0.000 0.519 647 D N 3.651 124.051 120.400 -0.001 0.000 2.453 647 D HA 0.356 4.993 4.640 -0.005 0.000 0.238 647 D C -1.745 174.628 176.300 0.122 0.000 1.088 647 D CA -2.698 51.390 54.000 0.147 0.000 0.854 647 D CB 1.859 42.860 40.800 0.336 0.000 1.076 647 D HN 0.118 nan 8.370 nan 0.000 0.533 648 P HA -0.142 nan 4.420 nan 0.000 0.216 648 P C 1.671 179.032 177.300 0.102 0.000 1.154 648 P CA 1.028 64.179 63.100 0.086 0.000 0.865 648 P CB 0.309 32.064 31.700 0.092 0.000 0.789 649 I N -1.431 119.221 120.570 0.138 0.000 2.163 649 I HA -0.254 3.912 4.170 -0.005 0.000 0.243 649 I C 2.010 178.193 176.117 0.109 0.000 1.085 649 I CA 1.784 63.157 61.300 0.121 0.000 1.347 649 I CB -1.294 36.786 38.000 0.133 0.000 1.044 649 I HN 0.017 nan 8.210 nan 0.000 0.408 650 T N 0.298 114.926 114.554 0.125 0.000 2.788 650 T HA -0.182 4.164 4.350 -0.005 0.000 0.268 650 T C 1.876 176.629 174.700 0.089 0.000 1.044 650 T CA 1.247 63.415 62.100 0.113 0.000 1.139 650 T CB -0.155 68.791 68.868 0.130 0.000 0.867 650 T HN 0.117 nan 8.240 nan 0.000 0.454 651 K N 1.808 122.253 120.400 0.075 0.000 2.034 651 K HA -0.070 4.247 4.320 -0.005 0.000 0.214 651 K C 2.038 178.670 176.600 0.052 0.000 1.051 651 K CA 1.692 58.011 56.287 0.053 0.000 0.931 651 K CB -0.613 31.911 32.500 0.041 0.000 0.715 651 K HN 0.323 nan 8.250 nan 0.000 0.446 652 A N -0.178 122.676 122.820 0.057 0.000 2.238 652 A HA -0.018 4.299 4.320 -0.005 0.000 0.208 652 A C 1.813 179.425 177.584 0.048 0.000 1.177 652 A CA 0.979 53.045 52.037 0.049 0.000 0.804 652 A CB -0.372 18.660 19.000 0.055 0.000 0.823 652 A HN 0.350 nan 8.150 nan 0.000 0.482 653 K N 0.591 121.028 120.400 0.062 0.000 2.057 653 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 653 K C 1.546 178.168 176.600 0.036 0.000 1.049 653 K CA 1.694 58.019 56.287 0.064 0.000 0.931 653 K CB -0.362 32.197 32.500 0.100 0.000 0.714 653 K HN 0.477 nan 8.250 nan 0.000 0.440 654 I N 1.406 122.001 120.570 0.042 0.000 2.248 654 I HA -0.313 3.854 4.170 -0.005 0.000 0.248 654 I C 0.866 176.957 176.117 -0.043 0.000 1.107 654 I CA 1.583 62.891 61.300 0.012 0.000 1.373 654 I CB -0.483 37.534 38.000 0.028 0.000 1.055 654 I HN 0.317 nan 8.210 nan 0.000 0.418 655 N N -0.145 118.538 118.700 -0.030 0.000 2.295 655 N HA 0.082 4.818 4.740 -0.005 0.000 0.221 655 N C -0.480 174.990 175.510 -0.066 0.000 1.129 655 N CA -0.060 52.958 53.050 -0.054 0.000 0.836 655 N CB 0.507 38.977 38.487 -0.027 0.000 1.040 655 N HN 0.144 nan 8.380 nan 0.000 0.494 656 T N 0.933 115.447 114.554 -0.067 0.000 2.841 656 T HA 0.267 4.613 4.350 -0.005 0.000 0.285 656 T C -0.053 174.570 174.700 -0.129 0.000 0.991 656 T CA -0.535 61.528 62.100 -0.062 0.000 0.966 656 T CB 1.980 70.861 68.868 0.022 0.000 0.962 656 T HN 0.094 nan 8.240 nan 0.000 0.438 657 I N 6.154 126.577 120.570 -0.245 0.000 2.710 657 I HA 0.190 4.357 4.170 -0.005 0.000 0.286 657 I C -1.728 174.315 176.117 -0.125 0.000 1.181 657 I CA -1.904 59.198 61.300 -0.330 0.000 1.430 657 I CB 1.142 38.719 38.000 -0.706 0.000 1.367 657 I HN 0.378 nan 8.210 nan 0.000 0.577 658 P HA 0.125 nan 4.420 nan 0.000 0.274 658 P C -0.854 176.485 177.300 0.065 0.000 1.256 658 P CA -0.253 62.845 63.100 -0.004 0.000 0.795 658 P CB 0.570 32.263 31.700 -0.012 0.000 1.038 659 T N -3.796 110.781 114.554 0.037 0.000 2.936 659 T HA 0.191 4.538 4.350 -0.005 0.000 0.282 659 T C 1.459 176.224 174.700 0.108 0.000 1.003 659 T CA -0.294 61.817 62.100 0.018 0.000 1.005 659 T CB 0.668 69.433 68.868 -0.172 0.000 1.097 659 T HN 0.398 nan 8.240 nan 0.000 0.532 660 S N 0.661 116.431 115.700 0.117 0.000 2.369 660 S HA -0.203 4.264 4.470 -0.005 0.000 0.225 660 S C 2.336 177.047 174.600 0.185 0.000 1.043 660 S CA 1.876 60.177 58.200 0.167 0.000 1.074 660 S CB -1.270 62.005 63.200 0.124 0.000 0.962 660 S HN 0.948 nan 8.310 nan 0.000 0.433 661 A N 0.952 123.828 122.820 0.093 0.000 1.877 661 A HA -0.091 4.226 4.320 -0.005 0.000 0.216 661 A C 2.119 179.741 177.584 0.063 0.000 1.186 661 A CA 1.784 53.855 52.037 0.057 0.000 0.620 661 A CB -1.033 17.975 19.000 0.014 0.000 0.822 661 A HN 0.781 nan 8.150 nan 0.000 0.443 662 E N -1.589 118.653 120.200 0.069 0.000 2.267 662 E HA -0.207 4.139 4.350 -0.005 0.000 0.197 662 E C 1.569 178.272 176.600 0.170 0.000 0.998 662 E CA 1.214 57.664 56.400 0.084 0.000 0.830 662 E CB -0.171 29.571 29.700 0.071 0.000 0.751 662 E HN 0.634 nan 8.360 nan 0.000 0.491 663 F N 0.907 120.884 119.950 0.045 0.000 2.123 663 F HA 0.025 4.549 4.527 -0.004 0.000 0.289 663 F C 1.934 177.774 175.800 0.066 0.000 1.099 663 F CA 0.937 58.990 58.000 0.089 0.000 1.234 663 F CB -0.475 38.560 39.000 0.059 0.000 1.034 663 F HN -0.080 nan 8.300 nan 0.000 0.479 664 I N 0.271 120.754 120.570 -0.144 0.000 2.315 664 I HA -0.327 3.840 4.170 -0.005 0.000 0.251 664 I C 2.229 178.213 176.117 -0.222 0.000 1.125 664 I CA 1.160 62.303 61.300 -0.261 0.000 1.392 664 I CB -0.501 37.459 38.000 -0.068 0.000 1.065 664 I HN 0.129 nan 8.210 nan 0.000 0.424 665 K N 1.450 121.771 120.400 -0.133 0.000 1.978 665 K HA -0.154 4.163 4.320 -0.005 0.000 0.214 665 K C 1.612 178.083 176.600 -0.215 0.000 1.049 665 K CA 1.847 58.057 56.287 -0.129 0.000 0.939 665 K CB -0.666 31.793 32.500 -0.068 0.000 0.721 665 K HN 0.339 nan 8.250 nan 0.000 0.441 666 N N 0.153 118.705 118.700 -0.246 0.000 2.417 666 N HA -0.175 4.561 4.740 -0.005 0.000 0.187 666 N C 1.482 176.607 175.510 -0.642 0.000 1.027 666 N CA 0.645 53.416 53.050 -0.464 0.000 0.891 666 N CB -0.089 38.047 38.487 -0.584 0.000 0.956 666 N HN 0.076 nan 8.380 nan 0.000 0.442 667 L N -0.209 120.706 121.223 -0.513 0.000 2.022 667 L HA -0.101 4.235 4.340 -0.005 0.000 0.204 667 L C 2.611 179.313 176.870 -0.280 0.000 1.076 667 L CA 0.694 55.288 54.840 -0.409 0.000 0.749 667 L CB -0.852 41.025 42.059 -0.303 0.000 0.903 667 L HN 0.130 nan 8.230 nan 0.000 0.439 668 S N -0.208 115.361 115.700 -0.219 0.000 2.393 668 S HA -0.328 4.139 4.470 -0.005 0.000 0.234 668 S C 2.289 176.786 174.600 -0.171 0.000 1.064 668 S CA 2.215 60.320 58.200 -0.158 0.000 1.088 668 S CB -0.421 62.700 63.200 -0.133 0.000 0.939 668 S HN 0.546 nan 8.310 nan 0.000 0.448 669 S N 1.428 116.996 115.700 -0.220 0.000 2.427 669 S HA -0.201 4.266 4.470 -0.005 0.000 0.231 669 S C 1.815 176.281 174.600 -0.222 0.000 1.045 669 S CA 2.184 60.252 58.200 -0.220 0.000 1.154 669 S CB -1.134 61.901 63.200 -0.275 0.000 1.093 669 S HN 0.634 nan 8.310 nan 0.000 0.422 670 I N 1.472 121.847 120.570 -0.326 0.000 2.145 670 I HA -0.256 3.911 4.170 -0.005 0.000 0.244 670 I C 2.967 179.010 176.117 -0.122 0.000 1.075 670 I CA 2.014 63.131 61.300 -0.306 0.000 1.332 670 I CB -0.729 36.883 38.000 -0.647 0.000 1.033 670 I HN 0.381 nan 8.210 nan 0.000 0.410 671 R N 0.979 121.442 120.500 -0.063 0.000 2.115 671 R HA -0.206 4.131 4.340 -0.005 0.000 0.239 671 R C 2.184 178.460 176.300 -0.041 0.000 1.133 671 R CA 1.613 57.713 56.100 -0.001 0.000 0.935 671 R CB -0.227 30.050 30.300 -0.039 0.000 0.853 671 R HN 0.117 nan 8.270 nan 0.000 0.433 672 R N 0.150 120.606 120.500 -0.072 0.000 2.362 672 R HA 0.010 4.347 4.340 -0.005 0.000 0.204 672 R C 0.868 177.128 176.300 -0.066 0.000 1.088 672 R CA 0.488 56.548 56.100 -0.067 0.000 1.121 672 R CB -0.329 29.925 30.300 -0.076 0.000 0.954 672 R HN 0.238 nan 8.270 nan 0.000 0.478 673 S N -1.597 114.064 115.700 -0.064 0.000 3.829 673 S HA 0.043 4.509 4.470 -0.005 0.000 0.201 673 S C -0.034 174.545 174.600 -0.036 0.000 1.005 673 S CA 0.202 58.365 58.200 -0.061 0.000 0.935 673 S CB 0.088 63.235 63.200 -0.089 0.000 1.181 673 S HN 0.330 nan 8.310 nan 0.000 0.622 674 S N 2.578 118.267 115.700 -0.019 0.000 2.473 674 S HA 0.359 4.825 4.470 -0.005 0.000 0.312 674 S C 0.478 175.090 174.600 0.020 0.000 1.087 674 S CA -0.512 57.694 58.200 0.010 0.000 1.077 674 S CB 0.112 63.338 63.200 0.043 0.000 1.065 674 S HN 0.430 nan 8.310 nan 0.000 0.510 675 N N 2.168 120.867 118.700 -0.001 0.000 2.562 675 N HA -0.168 4.569 4.740 -0.005 0.000 0.201 675 N C 0.832 176.340 175.510 -0.003 0.000 1.043 675 N CA 1.325 54.371 53.050 -0.007 0.000 0.929 675 N CB -0.727 37.750 38.487 -0.016 0.000 0.945 675 N HN 0.917 nan 8.380 nan 0.000 0.454 676 V N 0.149 120.073 119.914 0.017 0.000 2.488 676 V HA 0.565 4.682 4.120 -0.005 0.000 0.277 676 V C 1.110 177.195 176.094 -0.015 0.000 1.046 676 V CA -0.059 62.235 62.300 -0.009 0.000 0.986 676 V CB 0.846 32.660 31.823 -0.014 0.000 0.989 676 V HN 0.076 nan 8.190 nan 0.000 0.475 677 G N 2.301 111.020 108.800 -0.136 0.000 2.477 677 G HA2 0.490 4.447 3.960 -0.005 0.000 0.304 677 G HA3 0.490 4.447 3.960 -0.005 0.000 0.304 677 G C 0.949 175.507 174.900 -0.568 0.000 1.175 677 G CA 0.319 45.269 45.100 -0.249 0.000 0.907 677 G HN 1.346 nan 8.290 nan 0.000 0.509 678 V N -0.368 119.080 119.914 -0.776 0.000 2.250 678 V HA -0.140 3.977 4.120 -0.005 0.000 0.253 678 V C 1.023 176.984 176.094 -0.221 0.000 1.065 678 V CA 1.931 63.881 62.300 -0.584 0.000 1.039 678 V CB -1.930 29.865 31.823 -0.046 0.000 0.647 678 V HN 0.769 nan 8.190 nan 0.000 0.446 679 Y N -0.331 119.884 120.300 -0.140 0.000 2.409 679 Y HA 0.782 5.330 4.550 -0.005 0.000 0.343 679 Y C -0.376 175.485 175.900 -0.065 0.000 0.973 679 Y CA -2.397 55.654 58.100 -0.082 0.000 1.064 679 Y CB 1.317 39.751 38.460 -0.044 0.000 1.207 679 Y HN 0.055 nan 8.280 nan 0.000 0.452 680 K N 1.852 122.319 120.400 0.111 0.000 2.118 680 K HA 0.232 4.549 4.320 -0.005 0.000 0.254 680 K C -1.170 175.529 176.600 0.166 0.000 0.961 680 K CA -0.777 55.544 56.287 0.057 0.000 0.876 680 K CB 1.068 33.577 32.500 0.016 0.000 1.077 680 K HN 0.900 nan 8.250 nan 0.000 0.440 681 D N 2.058 122.527 120.400 0.115 0.000 2.435 681 D HA 0.087 4.724 4.640 -0.005 0.000 0.230 681 D C -0.714 175.631 176.300 0.077 0.000 1.215 681 D CA 0.261 54.332 54.000 0.119 0.000 0.947 681 D CB 0.163 41.015 40.800 0.086 0.000 1.048 681 D HN 0.564 nan 8.370 nan 0.000 0.512 682 S N 0.820 116.570 115.700 0.083 0.000 3.144 682 S HA 0.689 5.156 4.470 -0.005 0.000 0.325 682 S C 0.963 175.599 174.600 0.061 0.000 1.161 682 S CA -0.275 57.959 58.200 0.058 0.000 0.920 682 S CB 1.158 64.386 63.200 0.048 0.000 1.340 682 S HN 0.185 nan 8.310 nan 0.000 0.681 683 G N -0.715 108.111 108.800 0.044 0.000 2.944 683 G HA2 0.380 4.336 3.960 -0.005 0.000 0.220 683 G HA3 0.380 4.336 3.960 -0.005 0.000 0.220 683 G C 0.335 175.250 174.900 0.024 0.000 1.100 683 G CA 0.501 45.622 45.100 0.036 0.000 0.780 683 G HN 1.184 nan 8.290 nan 0.000 0.539 684 D N 1.700 122.116 120.400 0.027 0.000 2.479 684 D HA 0.195 4.832 4.640 -0.005 0.000 0.257 684 D C 1.216 177.524 176.300 0.013 0.000 1.230 684 D CA -0.151 53.857 54.000 0.014 0.000 0.912 684 D CB 0.257 41.068 40.800 0.019 0.000 1.130 684 D HN 0.034 nan 8.370 nan 0.000 0.515 685 K N 1.447 121.828 120.400 -0.032 0.000 2.585 685 K HA -0.051 4.265 4.320 -0.005 0.000 0.194 685 K C 0.568 177.142 176.600 -0.044 0.000 1.037 685 K CA 0.481 56.714 56.287 -0.091 0.000 0.964 685 K CB 0.238 32.644 32.500 -0.157 0.000 0.787 685 K HN 0.590 nan 8.250 nan 0.000 0.488 686 D N 0.076 120.478 120.400 0.003 0.000 2.277 686 D HA -0.074 4.563 4.640 -0.005 0.000 0.209 686 D C 1.782 178.117 176.300 0.059 0.000 0.970 686 D CA 0.486 54.497 54.000 0.019 0.000 0.874 686 D CB 0.196 41.001 40.800 0.008 0.000 0.982 686 D HN 0.095 nan 8.370 nan 0.000 0.504 687 E N 0.652 120.900 120.200 0.079 0.000 2.007 687 E HA -0.110 4.237 4.350 -0.005 0.000 0.194 687 E C 1.832 178.519 176.600 0.146 0.000 0.999 687 E CA 0.685 57.151 56.400 0.110 0.000 0.811 687 E CB -0.569 29.201 29.700 0.117 0.000 0.762 687 E HN 0.300 nan 8.360 nan 0.000 0.450 688 F N 0.483 120.402 119.950 -0.050 0.000 2.147 688 F HA -0.311 4.213 4.527 -0.005 0.000 0.301 688 F C 1.949 177.695 175.800 -0.090 0.000 1.084 688 F CA 1.382 59.320 58.000 -0.104 0.000 1.268 688 F CB -0.150 38.803 39.000 -0.078 0.000 1.009 688 F HN 0.134 nan 8.300 nan 0.000 0.486 689 A N 0.814 123.854 122.820 0.366 0.000 1.859 689 A HA -0.275 4.042 4.320 -0.005 0.000 0.217 689 A C 2.201 179.854 177.584 0.116 0.000 1.198 689 A CA 2.227 54.399 52.037 0.226 0.000 0.629 689 A CB -0.870 18.183 19.000 0.088 0.000 0.830 689 A HN 0.497 nan 8.150 nan 0.000 0.446 690 K N -0.487 119.957 120.400 0.074 0.000 2.009 690 K HA -0.206 4.111 4.320 -0.005 0.000 0.210 690 K C 2.299 178.912 176.600 0.021 0.000 1.049 690 K CA 1.748 58.061 56.287 0.043 0.000 0.929 690 K CB -0.244 32.289 32.500 0.056 0.000 0.714 690 K HN 0.545 nan 8.250 nan 0.000 0.440 691 K N 1.453 121.800 120.400 -0.089 0.000 2.000 691 K HA -0.288 4.029 4.320 -0.005 0.000 0.218 691 K C 2.112 178.558 176.600 -0.257 0.000 1.053 691 K CA 2.130 58.188 56.287 -0.381 0.000 0.946 691 K CB -0.148 31.770 32.500 -0.969 0.000 0.723 691 K HN -0.060 nan 8.250 nan 0.000 0.446 692 E N 0.400 120.421 120.200 -0.298 0.000 2.147 692 E HA -0.185 4.161 4.350 -0.005 0.000 0.199 692 E C 1.919 178.469 176.600 -0.082 0.000 1.005 692 E CA 1.658 57.934 56.400 -0.207 0.000 0.810 692 E CB -0.334 29.323 29.700 -0.072 0.000 0.736 692 E HN 0.317 nan 8.360 nan 0.000 0.460 693 S N -1.418 114.261 115.700 -0.036 0.000 2.414 693 S HA -0.068 4.398 4.470 -0.005 0.000 0.227 693 S C 1.902 176.499 174.600 -0.006 0.000 1.022 693 S CA 0.887 59.071 58.200 -0.027 0.000 0.958 693 S CB -0.175 63.015 63.200 -0.017 0.000 0.797 693 S HN 0.321 nan 8.310 nan 0.000 0.493 694 V N 0.104 120.066 119.914 0.080 0.000 2.407 694 V HA 0.129 4.246 4.120 -0.005 0.000 0.245 694 V C 2.139 178.328 176.094 0.158 0.000 1.041 694 V CA 1.773 64.216 62.300 0.238 0.000 1.040 694 V CB -0.941 31.122 31.823 0.400 0.000 0.671 694 V HN 0.373 nan 8.190 nan 0.000 0.455 695 K N 0.339 120.774 120.400 0.058 0.000 2.286 695 K HA -0.207 4.109 4.320 -0.005 0.000 0.203 695 K C 2.203 178.771 176.600 -0.053 0.000 1.045 695 K CA 1.723 58.017 56.287 0.012 0.000 0.935 695 K CB -0.122 32.341 32.500 -0.061 0.000 0.737 695 K HN 0.567 nan 8.250 nan 0.000 0.460 696 K N -0.006 120.319 120.400 -0.125 0.000 2.116 696 K HA -0.037 4.280 4.320 -0.005 0.000 0.203 696 K C 2.026 178.299 176.600 -0.546 0.000 1.052 696 K CA 1.040 57.136 56.287 -0.319 0.000 0.952 696 K CB 0.020 32.328 32.500 -0.319 0.000 0.729 696 K HN 0.138 nan 8.250 nan 0.000 0.446 697 I N 1.093 121.462 120.570 -0.334 0.000 2.233 697 I HA -0.168 3.999 4.170 -0.005 0.000 0.243 697 I C 1.896 177.872 176.117 -0.236 0.000 1.093 697 I CA 0.772 61.851 61.300 -0.367 0.000 1.380 697 I CB -0.224 37.594 38.000 -0.303 0.000 1.067 697 I HN 0.012 nan 8.210 nan 0.000 0.413 698 A N 0.519 123.327 122.820 -0.020 0.000 2.215 698 A HA 0.187 4.504 4.320 -0.005 0.000 0.208 698 A C 1.784 179.402 177.584 0.057 0.000 1.296 698 A CA 1.190 53.304 52.037 0.128 0.000 0.918 698 A CB -1.222 17.954 19.000 0.293 0.000 0.806 698 A HN 0.530 nan 8.150 nan 0.000 0.490 699 G N -2.006 106.781 108.800 -0.022 0.000 2.849 699 G HA2 0.129 4.086 3.960 -0.005 0.000 0.202 699 G HA3 0.129 4.086 3.960 -0.005 0.000 0.202 699 G C 1.242 176.241 174.900 0.164 0.000 1.138 699 G CA 0.370 45.495 45.100 0.042 0.000 0.692 699 G HN 0.486 nan 8.290 nan 0.000 0.786 700 Y N 1.120 121.417 120.300 -0.005 0.000 2.070 700 Y HA -0.158 4.389 4.550 -0.005 0.000 0.280 700 Y C 2.897 178.808 175.900 0.018 0.000 1.148 700 Y CA 0.724 58.814 58.100 -0.017 0.000 1.125 700 Y CB -0.344 38.070 38.460 -0.076 0.000 0.975 700 Y HN 0.020 nan 8.280 nan 0.000 0.492 701 L N -0.478 120.832 121.223 0.145 0.000 2.089 701 L HA -0.314 4.023 4.340 -0.005 0.000 0.213 701 L C 2.738 179.749 176.870 0.235 0.000 1.079 701 L CA 1.563 56.472 54.840 0.114 0.000 0.758 701 L CB -0.675 41.383 42.059 -0.002 0.000 0.891 701 L HN 0.200 nan 8.230 nan 0.000 0.433 702 S N -0.534 115.280 115.700 0.189 0.000 2.402 702 S HA -0.173 4.294 4.470 -0.005 0.000 0.229 702 S C 1.561 176.285 174.600 0.207 0.000 1.021 702 S CA 1.480 59.797 58.200 0.195 0.000 0.974 702 S CB -0.193 63.088 63.200 0.134 0.000 0.800 702 S HN 0.424 nan 8.310 nan 0.000 0.484 703 D N -0.219 120.292 120.400 0.184 0.000 2.183 703 D HA -0.035 4.602 4.640 -0.005 0.000 0.203 703 D C 1.491 177.852 176.300 0.102 0.000 0.969 703 D CA 0.776 54.852 54.000 0.127 0.000 0.842 703 D CB -0.586 40.279 40.800 0.109 0.000 0.957 703 D HN 0.570 nan 8.370 nan 0.000 0.484 704 Y N 0.912 121.211 120.300 -0.002 0.000 2.081 704 Y HA -0.278 4.269 4.550 -0.005 0.000 0.280 704 Y C 0.577 176.353 175.900 -0.205 0.000 1.163 704 Y CA 1.532 59.541 58.100 -0.151 0.000 1.135 704 Y CB -0.416 37.883 38.460 -0.270 0.000 0.970 704 Y HN -0.064 nan 8.280 nan 0.000 0.498 705 Y N 1.621 122.055 120.300 0.223 0.000 2.667 705 Y HA 0.138 4.686 4.550 -0.004 0.000 0.340 705 Y C 0.087 176.007 175.900 0.035 0.000 1.303 705 Y CA -0.567 57.606 58.100 0.122 0.000 1.769 705 Y CB -0.689 37.868 38.460 0.162 0.000 1.804 705 Y HN 0.077 nan 8.280 nan 0.000 0.451 706 N N -0.004 118.725 118.700 0.049 0.000 2.430 706 N HA 0.123 4.860 4.740 -0.005 0.000 0.292 706 N C 0.311 175.820 175.510 -0.002 0.000 1.051 706 N CA -0.074 52.984 53.050 0.013 0.000 0.917 706 N CB 1.704 40.156 38.487 -0.059 0.000 1.164 706 N HN 0.173 nan 8.380 nan 0.000 0.484 707 S N 1.612 117.328 115.700 0.026 0.000 2.593 707 S HA 0.127 4.594 4.470 -0.005 0.000 0.217 707 S C 1.153 175.817 174.600 0.107 0.000 0.966 707 S CA 0.012 58.248 58.200 0.060 0.000 0.914 707 S CB 0.149 63.386 63.200 0.062 0.000 0.776 707 S HN 0.688 nan 8.310 nan 0.000 0.523 708 A N 1.244 124.033 122.820 -0.052 0.000 2.308 708 A HA 0.228 4.544 4.320 -0.005 0.000 0.217 708 A C 1.371 178.650 177.584 -0.507 0.000 1.216 708 A CA -0.080 51.819 52.037 -0.230 0.000 0.864 708 A CB -0.390 18.470 19.000 -0.235 0.000 0.902 708 A HN 0.487 nan 8.150 nan 0.000 0.499 709 N N 0.268 118.751 118.700 -0.362 0.000 2.635 709 N HA -0.163 4.574 4.740 -0.005 0.000 0.191 709 N C 1.466 176.792 175.510 -0.306 0.000 1.155 709 N CA 0.740 53.504 53.050 -0.477 0.000 0.927 709 N CB -0.146 38.201 38.487 -0.233 0.000 0.976 709 N HN 0.832 nan 8.380 nan 0.000 0.448 710 H N 0.679 119.626 119.070 -0.205 0.000 2.436 710 H HA -0.034 4.519 4.556 -0.005 0.000 0.294 710 H C 1.906 177.222 175.328 -0.020 0.000 1.048 710 H CA 0.585 56.588 56.048 -0.076 0.000 1.353 710 H CB -0.484 29.250 29.762 -0.045 0.000 1.414 710 H HN 0.332 nan 8.280 nan 0.000 0.536 711 I N -2.052 118.194 120.570 -0.541 0.000 3.454 711 I HA 0.160 4.327 4.170 -0.005 0.000 0.297 711 I C -0.229 176.069 176.117 0.301 0.000 1.298 711 I CA 0.243 61.441 61.300 -0.170 0.000 1.297 711 I CB -0.755 37.093 38.000 -0.254 0.000 1.017 711 I HN -0.042 nan 8.210 nan 0.000 0.528 712 F N 0.487 120.402 119.950 -0.059 0.000 2.631 712 F HA 0.542 5.067 4.527 -0.005 0.000 0.350 712 F C 0.891 176.696 175.800 0.008 0.000 1.080 712 F CA -1.347 56.641 58.000 -0.021 0.000 1.026 712 F CB 1.755 40.743 39.000 -0.020 0.000 1.347 712 F HN 0.043 nan 8.300 nan 0.000 0.501 713 S N -0.210 115.612 115.700 0.202 0.000 2.718 713 S HA 0.251 4.718 4.470 -0.005 0.000 0.300 713 S C 0.307 174.977 174.600 0.117 0.000 1.117 713 S CA -0.674 57.597 58.200 0.117 0.000 1.002 713 S CB 1.953 65.188 63.200 0.058 0.000 1.092 713 S HN 0.531 nan 8.310 nan 0.000 0.542 714 Q N 0.923 120.777 119.800 0.090 0.000 2.030 714 Q HA -0.112 4.225 4.340 -0.005 0.000 0.204 714 Q C 2.084 178.135 176.000 0.086 0.000 0.986 714 Q CA 2.340 58.195 55.803 0.088 0.000 0.843 714 Q CB -0.860 27.925 28.738 0.079 0.000 0.904 714 Q HN 0.973 nan 8.270 nan 0.000 0.420 715 E N 0.569 120.809 120.200 0.067 0.000 2.086 715 E HA -0.293 4.054 4.350 -0.005 0.000 0.205 715 E C 1.813 178.454 176.600 0.068 0.000 1.027 715 E CA 2.248 58.682 56.400 0.056 0.000 0.830 715 E CB -0.231 29.484 29.700 0.026 0.000 0.751 715 E HN 0.259 nan 8.360 nan 0.000 0.456 716 K N 0.167 120.604 120.400 0.061 0.000 2.025 716 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 716 K C 2.086 178.778 176.600 0.154 0.000 1.049 716 K CA 1.652 57.980 56.287 0.068 0.000 0.933 716 K CB -0.052 32.416 32.500 -0.054 0.000 0.714 716 K HN 0.043 nan 8.250 nan 0.000 0.438 717 K N 0.431 120.936 120.400 0.176 0.000 2.015 717 K HA -0.259 4.058 4.320 -0.005 0.000 0.220 717 K C 2.140 178.790 176.600 0.084 0.000 1.055 717 K CA 2.399 58.770 56.287 0.140 0.000 0.951 717 K CB -0.331 32.220 32.500 0.085 0.000 0.725 717 K HN 0.230 nan 8.250 nan 0.000 0.449 718 R N 1.308 121.861 120.500 0.088 0.000 2.096 718 R HA -0.174 4.163 4.340 -0.005 0.000 0.240 718 R C 2.330 178.739 176.300 0.183 0.000 1.139 718 R CA 1.635 57.795 56.100 0.100 0.000 0.952 718 R CB -0.435 29.934 30.300 0.115 0.000 0.854 718 R HN 0.246 nan 8.270 nan 0.000 0.436 719 K N 0.801 121.341 120.400 0.233 0.000 1.963 719 K HA -0.141 4.176 4.320 -0.005 0.000 0.216 719 K C 2.152 179.007 176.600 0.424 0.000 1.045 719 K CA 1.400 57.934 56.287 0.411 0.000 0.954 719 K CB -0.486 32.213 32.500 0.332 0.000 0.732 719 K HN -0.001 nan 8.250 nan 0.000 0.442 720 I N 1.487 122.254 120.570 0.328 0.000 2.290 720 I HA -0.367 3.800 4.170 -0.005 0.000 0.253 720 I C 1.824 177.994 176.117 0.089 0.000 1.112 720 I CA 1.636 63.067 61.300 0.219 0.000 1.377 720 I CB -0.026 38.124 38.000 0.249 0.000 1.060 720 I HN 0.095 nan 8.210 nan 0.000 0.428 721 S N -0.043 115.678 115.700 0.034 0.000 2.356 721 S HA 0.078 4.545 4.470 -0.005 0.000 0.219 721 S C 1.954 176.585 174.600 0.052 0.000 1.036 721 S CA 1.096 59.213 58.200 -0.139 0.000 0.965 721 S CB -0.282 62.691 63.200 -0.379 0.000 0.864 721 S HN 0.438 nan 8.310 nan 0.000 0.471 722 I N 0.880 121.539 120.570 0.148 0.000 2.248 722 I HA -0.249 3.918 4.170 -0.005 0.000 0.248 722 I C 2.099 178.249 176.117 0.055 0.000 1.107 722 I CA 1.385 62.799 61.300 0.188 0.000 1.373 722 I CB -0.279 37.935 38.000 0.358 0.000 1.055 722 I HN 0.209 nan 8.210 nan 0.000 0.418 723 F N 1.779 121.612 119.950 -0.196 0.000 2.039 723 F HA -0.176 4.348 4.527 -0.005 0.000 0.294 723 F C 2.726 178.384 175.800 -0.235 0.000 1.130 723 F CA 1.556 59.315 58.000 -0.403 0.000 1.189 723 F CB -0.424 38.275 39.000 -0.502 0.000 0.983 723 F HN -0.123 nan 8.300 nan 0.000 0.471 724 R N 0.283 120.697 120.500 -0.143 0.000 2.140 724 R HA -0.214 4.123 4.340 -0.005 0.000 0.250 724 R C 2.398 178.599 176.300 -0.164 0.000 1.150 724 R CA 1.390 57.374 56.100 -0.193 0.000 0.966 724 R CB -1.795 28.483 30.300 -0.037 0.000 0.869 724 R HN 0.513 nan 8.270 nan 0.000 0.445 725 G N 1.410 110.198 108.800 -0.020 0.000 2.433 725 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.216 725 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.216 725 G C 1.603 176.426 174.900 -0.129 0.000 1.186 725 G CA 0.687 45.770 45.100 -0.028 0.000 0.779 725 G HN 0.217 nan 8.290 nan 0.000 0.543 726 I N 0.443 120.898 120.570 -0.192 0.000 2.208 726 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 726 I C 3.066 178.971 176.117 -0.355 0.000 1.097 726 I CA 1.246 62.424 61.300 -0.202 0.000 1.363 726 I CB -0.368 37.500 38.000 -0.219 0.000 1.051 726 I HN 0.262 nan 8.210 nan 0.000 0.413 727 Q N 0.678 120.127 119.800 -0.585 0.000 2.029 727 Q HA -0.304 4.033 4.340 -0.005 0.000 0.209 727 Q C 2.486 178.407 176.000 -0.132 0.000 0.999 727 Q CA 2.250 57.645 55.803 -0.679 0.000 0.857 727 Q CB -0.452 27.569 28.738 -1.195 0.000 0.926 727 Q HN 0.635 nan 8.270 nan 0.000 0.415 728 A N 0.580 123.459 122.820 0.098 0.000 1.851 728 A HA -0.258 4.058 4.320 -0.005 0.000 0.216 728 A C 1.951 179.534 177.584 -0.002 0.000 1.195 728 A CA 1.723 53.889 52.037 0.216 0.000 0.622 728 A CB -1.326 17.699 19.000 0.042 0.000 0.831 728 A HN 0.528 nan 8.150 nan 0.000 0.444 729 Y N 1.421 121.611 120.300 -0.184 0.000 2.132 729 Y HA -0.335 4.212 4.550 -0.005 0.000 0.280 729 Y C 2.425 178.195 175.900 -0.217 0.000 1.193 729 Y CA 2.366 60.338 58.100 -0.213 0.000 1.157 729 Y CB -0.279 38.049 38.460 -0.221 0.000 0.966 729 Y HN 0.524 nan 8.280 nan 0.000 0.511 730 N N 0.180 118.800 118.700 -0.133 0.000 2.022 730 N HA -0.234 4.503 4.740 -0.005 0.000 0.194 730 N C 1.763 177.188 175.510 -0.141 0.000 1.057 730 N CA 1.734 54.676 53.050 -0.180 0.000 0.849 730 N CB -0.425 37.727 38.487 -0.557 0.000 1.044 730 N HN 0.373 nan 8.380 nan 0.000 0.424 731 E N 0.581 120.729 120.200 -0.087 0.000 2.339 731 E HA -0.149 4.198 4.350 -0.005 0.000 0.201 731 E C 1.902 178.425 176.600 -0.129 0.000 1.015 731 E CA 0.415 56.766 56.400 -0.082 0.000 0.841 731 E CB -0.078 29.555 29.700 -0.112 0.000 0.754 731 E HN 0.502 nan 8.360 nan 0.000 0.508 732 I N -0.173 120.293 120.570 -0.173 0.000 2.400 732 I HA -0.138 4.028 4.170 -0.005 0.000 0.248 732 I C 2.315 178.287 176.117 -0.240 0.000 1.109 732 I CA 0.681 61.872 61.300 -0.181 0.000 1.425 732 I CB -1.071 36.811 38.000 -0.195 0.000 1.094 732 I HN 0.048 nan 8.210 nan 0.000 0.425 733 E N 1.634 121.665 120.200 -0.282 0.000 2.118 733 E HA -0.262 4.085 4.350 -0.005 0.000 0.195 733 E C 1.899 178.435 176.600 -0.106 0.000 0.992 733 E CA 1.688 57.976 56.400 -0.188 0.000 0.804 733 E CB -0.245 29.400 29.700 -0.091 0.000 0.741 733 E HN 0.436 nan 8.360 nan 0.000 0.458 734 N N -0.868 117.777 118.700 -0.092 0.000 2.043 734 N HA -0.165 4.572 4.740 -0.005 0.000 0.193 734 N C 1.507 176.958 175.510 -0.099 0.000 1.037 734 N CA 2.140 55.152 53.050 -0.063 0.000 0.851 734 N CB -0.095 38.364 38.487 -0.046 0.000 1.027 734 N HN 0.080 nan 8.380 nan 0.000 0.422 735 V N 0.246 120.059 119.914 -0.169 0.000 2.719 735 V HA -0.037 4.080 4.120 -0.005 0.000 0.252 735 V C 2.060 177.988 176.094 -0.277 0.000 1.065 735 V CA 0.744 62.903 62.300 -0.234 0.000 1.086 735 V CB -0.468 31.142 31.823 -0.355 0.000 0.700 735 V HN 0.341 nan 8.190 nan 0.000 0.467 736 L N -0.027 121.037 121.223 -0.265 0.000 2.275 736 L HA 0.023 4.359 4.340 -0.005 0.000 0.215 736 L C 1.582 178.394 176.870 -0.097 0.000 1.119 736 L CA 1.695 56.423 54.840 -0.186 0.000 0.790 736 L CB -0.324 41.658 42.059 -0.128 0.000 0.919 736 L HN 0.103 nan 8.230 nan 0.000 0.443 737 K N -0.581 119.768 120.400 -0.085 0.000 3.095 737 K HA 0.292 4.609 4.320 -0.005 0.000 0.220 737 K C 0.166 176.738 176.600 -0.047 0.000 1.216 737 K CA 0.009 56.270 56.287 -0.044 0.000 1.167 737 K CB 0.487 32.974 32.500 -0.021 0.000 1.199 737 K HN 0.155 nan 8.250 nan 0.000 0.458 738 S N 0.051 115.714 115.700 -0.063 0.000 2.816 738 S HA 0.359 4.826 4.470 -0.005 0.000 0.253 738 S C 0.632 175.211 174.600 -0.034 0.000 1.055 738 S CA -0.384 57.786 58.200 -0.051 0.000 1.032 738 S CB 1.241 64.397 63.200 -0.073 0.000 1.270 738 S HN 0.310 nan 8.310 nan 0.000 0.587 739 K N 0.053 120.436 120.400 -0.029 0.000 2.959 739 K HA 0.249 4.566 4.320 -0.005 0.000 0.336 739 K C -0.444 176.145 176.600 -0.019 0.000 0.984 739 K CA -0.188 56.088 56.287 -0.018 0.000 1.325 739 K CB -0.203 32.290 32.500 -0.012 0.000 1.390 739 K HN 0.346 nan 8.250 nan 0.000 0.615 740 Q N 2.140 121.931 119.800 -0.015 0.000 2.837 740 Q HA 0.155 4.492 4.340 -0.005 0.000 0.235 740 Q C -0.609 175.378 176.000 -0.022 0.000 1.348 740 Q CA 0.195 55.992 55.803 -0.011 0.000 0.990 740 Q CB -0.819 27.915 28.738 -0.006 0.000 1.570 740 Q HN 0.350 nan 8.270 nan 0.000 0.575 741 I N -1.243 119.312 120.570 -0.025 0.000 2.322 741 I HA 0.443 4.610 4.170 -0.005 0.000 0.292 741 I C 0.553 176.681 176.117 0.020 0.000 1.060 741 I CA -1.034 60.243 61.300 -0.039 0.000 1.309 741 I CB 0.665 38.637 38.000 -0.048 0.000 1.415 741 I HN 0.197 nan 8.210 nan 0.000 0.492 742 A N 9.070 131.891 122.820 0.002 0.000 2.622 742 A HA 0.013 4.330 4.320 -0.005 0.000 0.235 742 A C -0.906 176.774 177.584 0.161 0.000 1.013 742 A CA -0.408 51.678 52.037 0.081 0.000 0.765 742 A CB -0.518 18.551 19.000 0.115 0.000 0.921 742 A HN 0.803 nan 8.150 nan 0.000 0.506 743 P HA -0.193 nan 4.420 nan 0.000 0.225 743 P C 0.916 178.314 177.300 0.164 0.000 1.148 743 P CA 1.507 64.684 63.100 0.128 0.000 0.779 743 P CB 0.103 31.852 31.700 0.083 0.000 0.780 744 E N -0.121 120.191 120.200 0.186 0.000 2.047 744 E HA -0.203 4.144 4.350 -0.005 0.000 0.191 744 E C 2.024 178.741 176.600 0.194 0.000 0.987 744 E CA 1.277 57.764 56.400 0.144 0.000 0.799 744 E CB -1.452 28.309 29.700 0.101 0.000 0.752 744 E HN 0.283 nan 8.360 nan 0.000 0.449 745 Y N 2.001 122.400 120.300 0.165 0.000 2.242 745 Y HA -0.089 4.457 4.550 -0.005 0.000 0.291 745 Y C 2.604 178.786 175.900 0.469 0.000 1.137 745 Y CA 1.170 59.467 58.100 0.328 0.000 1.181 745 Y CB -0.330 38.360 38.460 0.383 0.000 0.989 745 Y HN -0.000 nan 8.280 nan 0.000 0.527 746 K N 1.060 121.737 120.400 0.463 0.000 2.034 746 K HA -0.278 4.039 4.320 -0.005 0.000 0.214 746 K C 1.417 178.204 176.600 0.311 0.000 1.051 746 K CA 2.244 58.730 56.287 0.331 0.000 0.931 746 K CB -0.592 32.020 32.500 0.188 0.000 0.715 746 K HN 0.526 nan 8.250 nan 0.000 0.446 747 N N -0.661 118.186 118.700 0.245 0.000 2.043 747 N HA -0.220 4.517 4.740 -0.005 0.000 0.193 747 N C 1.934 177.595 175.510 0.251 0.000 1.037 747 N CA 1.388 54.555 53.050 0.195 0.000 0.851 747 N CB -0.362 38.202 38.487 0.129 0.000 1.027 747 N HN 0.198 nan 8.380 nan 0.000 0.422 748 Y N 1.601 121.963 120.300 0.103 0.000 1.993 748 Y HA -0.295 4.253 4.550 -0.004 0.000 0.267 748 Y C 1.917 177.888 175.900 0.119 0.000 1.155 748 Y CA 1.553 59.688 58.100 0.058 0.000 1.105 748 Y CB -1.026 37.347 38.460 -0.145 0.000 0.960 748 Y HN -0.019 nan 8.280 nan 0.000 0.486 749 F N 0.588 120.565 119.950 0.044 0.000 2.184 749 F HA -0.342 4.182 4.527 -0.005 0.000 0.301 749 F C 2.477 178.208 175.800 -0.114 0.000 1.076 749 F CA 1.917 59.847 58.000 -0.116 0.000 1.295 749 F CB -0.622 38.382 39.000 0.007 0.000 1.026 749 F HN 0.220 nan 8.300 nan 0.000 0.494 750 Q N -0.884 119.014 119.800 0.163 0.000 2.124 750 Q HA -0.229 4.108 4.340 -0.005 0.000 0.202 750 Q C 2.091 178.129 176.000 0.063 0.000 0.977 750 Q CA 1.624 57.488 55.803 0.102 0.000 0.850 750 Q CB -1.118 27.698 28.738 0.130 0.000 0.901 750 Q HN 0.592 nan 8.270 nan 0.000 0.429 751 Y N 1.503 121.772 120.300 -0.053 0.000 2.109 751 Y HA -0.177 4.370 4.550 -0.005 0.000 0.285 751 Y C 2.115 177.925 175.900 -0.151 0.000 1.131 751 Y CA 1.278 59.334 58.100 -0.074 0.000 1.121 751 Y CB -0.653 37.788 38.460 -0.031 0.000 0.987 751 Y HN -0.028 nan 8.280 nan 0.000 0.495 752 L N 0.468 121.352 121.223 -0.565 0.000 1.997 752 L HA -0.343 3.994 4.340 -0.005 0.000 0.216 752 L C 2.545 179.178 176.870 -0.395 0.000 1.074 752 L CA 2.201 56.663 54.840 -0.630 0.000 0.763 752 L CB -0.779 40.910 42.059 -0.617 0.000 0.890 752 L HN 0.218 nan 8.230 nan 0.000 0.434 753 K N -0.033 120.220 120.400 -0.246 0.000 2.034 753 K HA -0.305 4.012 4.320 -0.005 0.000 0.214 753 K C 2.071 178.638 176.600 -0.054 0.000 1.051 753 K CA 2.212 58.436 56.287 -0.104 0.000 0.931 753 K CB -0.267 32.183 32.500 -0.083 0.000 0.715 753 K HN 0.312 nan 8.250 nan 0.000 0.446 754 E N 0.544 120.676 120.200 -0.113 0.000 2.097 754 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 754 E C 2.040 178.508 176.600 -0.220 0.000 1.000 754 E CA 1.107 57.431 56.400 -0.127 0.000 0.804 754 E CB 0.201 29.855 29.700 -0.077 0.000 0.740 754 E HN 0.155 nan 8.360 nan 0.000 0.454 755 R N 0.472 120.783 120.500 -0.314 0.000 2.109 755 R HA -0.175 4.161 4.340 -0.005 0.000 0.227 755 R C 2.464 178.584 176.300 -0.300 0.000 1.132 755 R CA 1.577 57.490 56.100 -0.312 0.000 0.907 755 R CB -1.043 29.019 30.300 -0.396 0.000 0.825 755 R HN 0.331 nan 8.270 nan 0.000 0.432 756 I N 1.115 121.498 120.570 -0.313 0.000 2.121 756 I HA -0.362 3.805 4.170 -0.005 0.000 0.243 756 I C 2.327 178.140 176.117 -0.506 0.000 1.047 756 I CA 2.063 63.161 61.300 -0.337 0.000 1.308 756 I CB -1.805 36.074 38.000 -0.202 0.000 1.015 756 I HN 0.255 nan 8.210 nan 0.000 0.410 757 T N 1.786 115.962 114.554 -0.630 0.000 2.580 757 T HA -0.194 4.153 4.350 -0.005 0.000 0.265 757 T C 1.735 176.124 174.700 -0.519 0.000 1.063 757 T CA 1.905 63.436 62.100 -0.948 0.000 1.170 757 T CB -0.474 68.027 68.868 -0.612 0.000 0.863 757 T HN 0.338 nan 8.240 nan 0.000 0.418 758 N N 0.930 119.446 118.700 -0.307 0.000 2.061 758 N HA -0.172 4.565 4.740 -0.005 0.000 0.193 758 N C 2.053 177.461 175.510 -0.169 0.000 1.030 758 N CA 1.598 54.538 53.050 -0.184 0.000 0.856 758 N CB -0.543 37.864 38.487 -0.132 0.000 1.023 758 N HN 0.430 nan 8.380 nan 0.000 0.424 759 Q N 1.244 120.920 119.800 -0.206 0.000 1.975 759 Q HA -0.077 4.260 4.340 -0.005 0.000 0.205 759 Q C 2.027 177.957 176.000 -0.116 0.000 0.990 759 Q CA 1.658 57.365 55.803 -0.160 0.000 0.845 759 Q CB -0.439 28.166 28.738 -0.221 0.000 0.913 759 Q HN 0.148 nan 8.270 nan 0.000 0.420 760 V N 0.739 120.552 119.914 -0.169 0.000 2.380 760 V HA -0.290 3.827 4.120 -0.005 0.000 0.251 760 V C 2.403 178.500 176.094 0.005 0.000 1.063 760 V CA 2.063 64.329 62.300 -0.057 0.000 1.055 760 V CB -0.848 30.924 31.823 -0.085 0.000 0.657 760 V HN 0.429 nan 8.190 nan 0.000 0.455 761 Q N 0.137 119.904 119.800 -0.054 0.000 2.020 761 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 761 Q C 2.073 178.095 176.000 0.036 0.000 0.982 761 Q CA 2.146 57.960 55.803 0.018 0.000 0.838 761 Q CB -0.700 28.032 28.738 -0.011 0.000 0.899 761 Q HN 0.592 nan 8.270 nan 0.000 0.423 762 L N -0.347 120.875 121.223 -0.001 0.000 2.043 762 L HA -0.152 4.185 4.340 -0.005 0.000 0.212 762 L C 1.917 178.775 176.870 -0.019 0.000 1.075 762 L CA 1.771 56.609 54.840 -0.003 0.000 0.752 762 L CB -0.488 41.541 42.059 -0.051 0.000 0.891 762 L HN 0.360 nan 8.230 nan 0.000 0.432 763 L N -1.333 119.885 121.223 -0.008 0.000 2.201 763 L HA -0.171 4.166 4.340 -0.005 0.000 0.212 763 L C 2.397 179.331 176.870 0.106 0.000 1.105 763 L CA 0.823 55.675 54.840 0.019 0.000 0.775 763 L CB -0.353 41.748 42.059 0.070 0.000 0.913 763 L HN 0.388 nan 8.230 nan 0.000 0.440 764 L N -0.706 120.590 121.223 0.121 0.000 2.034 764 L HA -0.146 4.191 4.340 -0.005 0.000 0.203 764 L C 2.802 179.756 176.870 0.140 0.000 1.074 764 L CA 1.713 56.635 54.840 0.136 0.000 0.748 764 L CB -0.967 41.172 42.059 0.133 0.000 0.905 764 L HN 0.369 nan 8.230 nan 0.000 0.439 765 T N -3.623 111.018 114.554 0.145 0.000 2.802 765 T HA -0.298 4.049 4.350 -0.005 0.000 0.269 765 T C 1.625 176.445 174.700 0.201 0.000 1.062 765 T CA 1.714 63.905 62.100 0.152 0.000 1.133 765 T CB -0.644 68.322 68.868 0.163 0.000 0.852 765 T HN 0.298 nan 8.240 nan 0.000 0.485 766 H N 0.378 119.475 119.070 0.045 0.000 2.524 766 H HA 0.262 4.815 4.556 -0.005 0.000 0.282 766 H C 2.267 177.616 175.328 0.035 0.000 1.016 766 H CA 1.097 57.169 56.048 0.040 0.000 1.270 766 H CB -0.022 29.768 29.762 0.046 0.000 1.394 766 H HN 0.596 nan 8.280 nan 0.000 0.568 767 Q N -0.631 119.247 119.800 0.129 0.000 2.453 767 Q HA 0.164 4.500 4.340 -0.005 0.000 0.192 767 Q C -0.327 175.694 176.000 0.036 0.000 0.965 767 Q CA -0.116 55.729 55.803 0.070 0.000 0.836 767 Q CB 0.889 29.671 28.738 0.073 0.000 1.069 767 Q HN -0.026 nan 8.270 nan 0.000 0.594 768 K N 0.667 121.087 120.400 0.033 0.000 2.292 768 K HA 0.284 4.601 4.320 -0.005 0.000 0.257 768 K C -0.984 175.635 176.600 0.032 0.000 0.940 768 K CA -0.166 56.131 56.287 0.016 0.000 0.811 768 K CB 1.918 34.415 32.500 -0.006 0.000 1.120 768 K HN 0.179 nan 8.250 nan 0.000 0.428 769 S N 2.143 117.861 115.700 0.029 0.000 2.751 769 S HA 0.098 4.565 4.470 -0.005 0.000 0.247 769 S C 0.284 174.906 174.600 0.036 0.000 1.103 769 S CA -0.373 57.852 58.200 0.041 0.000 1.090 769 S CB -0.379 62.848 63.200 0.045 0.000 0.928 769 S HN 0.661 nan 8.310 nan 0.000 0.502 770 N N 0.741 119.458 118.700 0.027 0.000 2.254 770 N HA 0.158 4.895 4.740 -0.005 0.000 0.190 770 N C -0.249 175.280 175.510 0.032 0.000 1.107 770 N CA -0.101 52.963 53.050 0.025 0.000 0.869 770 N CB 0.249 38.744 38.487 0.013 0.000 0.983 770 N HN 0.355 nan 8.380 nan 0.000 0.487 771 I N 2.226 122.820 120.570 0.040 0.000 2.416 771 I HA 0.169 4.336 4.170 -0.005 0.000 0.288 771 I C 0.013 176.178 176.117 0.079 0.000 1.051 771 I CA 0.095 61.427 61.300 0.053 0.000 1.375 771 I CB 1.032 39.065 38.000 0.055 0.000 1.407 771 I HN 0.037 nan 8.210 nan 0.000 0.516 772 E N 4.319 124.567 120.200 0.079 0.000 2.166 772 E HA 0.150 4.496 4.350 -0.005 0.000 0.275 772 E C 0.418 177.096 176.600 0.130 0.000 0.941 772 E CA -0.568 55.895 56.400 0.106 0.000 0.784 772 E CB 1.669 31.418 29.700 0.082 0.000 1.115 772 E HN 0.438 nan 8.360 nan 0.000 0.399 773 F N 4.589 124.551 119.950 0.019 0.000 2.063 773 F HA -0.386 4.138 4.527 -0.005 0.000 0.297 773 F C 2.185 177.999 175.800 0.023 0.000 1.099 773 F CA 2.346 60.339 58.000 -0.011 0.000 1.220 773 F CB -0.032 38.901 39.000 -0.111 0.000 0.972 773 F HN 0.474 nan 8.300 nan 0.000 0.487 774 K N 0.276 120.660 120.400 -0.026 0.000 2.032 774 K HA -0.253 4.064 4.320 -0.005 0.000 0.218 774 K C 2.186 178.744 176.600 -0.071 0.000 1.054 774 K CA 2.425 58.671 56.287 -0.068 0.000 0.941 774 K CB -0.627 31.909 32.500 0.059 0.000 0.720 774 K HN 0.465 nan 8.250 nan 0.000 0.449 775 L N 0.802 122.015 121.223 -0.016 0.000 1.932 775 L HA -0.257 4.080 4.340 -0.005 0.000 0.217 775 L C 2.594 179.457 176.870 -0.012 0.000 1.077 775 L CA 1.570 56.407 54.840 -0.004 0.000 0.765 775 L CB -0.716 41.352 42.059 0.016 0.000 0.888 775 L HN 0.411 nan 8.230 nan 0.000 0.433 776 L N -1.232 119.998 121.223 0.011 0.000 2.119 776 L HA -0.395 3.942 4.340 -0.005 0.000 0.226 776 L C 2.695 179.616 176.870 0.085 0.000 1.093 776 L CA 1.987 56.867 54.840 0.068 0.000 0.806 776 L CB -0.495 41.643 42.059 0.132 0.000 0.902 776 L HN 0.324 nan 8.230 nan 0.000 0.444 777 Y N 0.830 120.984 120.300 -0.242 0.000 2.097 777 Y HA -0.297 4.250 4.550 -0.005 0.000 0.282 777 Y C 2.589 178.465 175.900 -0.040 0.000 1.152 777 Y CA 1.758 59.720 58.100 -0.231 0.000 1.136 777 Y CB -0.447 37.659 38.460 -0.590 0.000 0.975 777 Y HN 0.125 nan 8.280 nan 0.000 0.498 778 K N 0.399 120.716 120.400 -0.138 0.000 2.030 778 K HA -0.313 4.004 4.320 -0.005 0.000 0.222 778 K C 1.838 178.361 176.600 -0.127 0.000 1.056 778 K CA 2.379 58.565 56.287 -0.168 0.000 0.957 778 K CB -1.010 31.448 32.500 -0.070 0.000 0.727 778 K HN 0.580 nan 8.250 nan 0.000 0.452 779 Q N 0.364 120.134 119.800 -0.050 0.000 2.592 779 Q HA -0.127 4.209 4.340 -0.005 0.000 0.219 779 Q C -0.036 175.949 176.000 -0.026 0.000 0.984 779 Q CA 0.425 56.214 55.803 -0.024 0.000 0.911 779 Q CB -0.199 28.546 28.738 0.011 0.000 0.962 779 Q HN 0.067 nan 8.270 nan 0.000 0.532 780 L N 0.105 121.299 121.223 -0.049 0.000 2.352 780 L HA 0.281 4.618 4.340 -0.005 0.000 0.269 780 L C -0.048 176.694 176.870 -0.214 0.000 1.034 780 L CA -0.256 54.518 54.840 -0.109 0.000 0.806 780 L CB 1.345 43.394 42.059 -0.016 0.000 1.244 780 L HN -0.035 nan 8.230 nan 0.000 0.447 781 N N 0.860 119.346 118.700 -0.355 0.000 2.576 781 N HA 0.287 5.024 4.740 -0.005 0.000 0.269 781 N C -1.330 173.977 175.510 -0.338 0.000 1.058 781 N CA -0.316 52.590 53.050 -0.240 0.000 0.860 781 N CB 0.578 38.989 38.487 -0.127 0.000 1.249 781 N HN 0.372 nan 8.380 nan 0.000 0.525 782 F N 2.350 122.325 119.950 0.041 0.000 2.899 782 F HA 0.275 4.799 4.527 -0.005 0.000 0.308 782 F C 1.535 177.370 175.800 0.058 0.000 1.221 782 F CA -0.362 57.682 58.000 0.072 0.000 1.265 782 F CB 0.597 39.653 39.000 0.094 0.000 1.253 782 F HN 0.353 nan 8.300 nan 0.000 0.534 783 T N -0.066 114.565 114.554 0.130 0.000 2.925 783 T HA -0.069 4.277 4.350 -0.005 0.000 0.232 783 T C 1.852 176.608 174.700 0.093 0.000 1.055 783 T CA 1.345 63.503 62.100 0.097 0.000 1.419 783 T CB 0.018 68.916 68.868 0.050 0.000 1.094 783 T HN 0.501 nan 8.240 nan 0.000 0.423 784 E N 1.454 121.692 120.200 0.065 0.000 2.207 784 E HA 0.059 4.406 4.350 -0.005 0.000 0.197 784 E C 0.193 176.832 176.600 0.065 0.000 0.914 784 E CA -0.126 56.311 56.400 0.062 0.000 0.914 784 E CB -0.266 29.460 29.700 0.043 0.000 0.893 784 E HN 0.482 nan 8.360 nan 0.000 0.479 785 N N 1.151 119.879 118.700 0.047 0.000 2.426 785 N HA 0.085 4.822 4.740 -0.005 0.000 0.257 785 N C 0.020 175.556 175.510 0.042 0.000 1.002 785 N CA -0.436 52.640 53.050 0.044 0.000 0.942 785 N CB 1.847 40.349 38.487 0.026 0.000 1.112 785 N HN 0.046 nan 8.380 nan 0.000 0.499 786 E N 2.045 122.290 120.200 0.076 0.000 2.340 786 E HA -0.086 4.261 4.350 -0.005 0.000 0.194 786 E C 1.063 177.716 176.600 0.088 0.000 0.996 786 E CA 0.887 57.347 56.400 0.101 0.000 0.869 786 E CB -0.176 29.630 29.700 0.177 0.000 0.835 786 E HN 0.776 nan 8.360 nan 0.000 0.493 787 T N 0.665 115.260 114.554 0.068 0.000 2.210 787 T HA -0.346 4.001 4.350 -0.005 0.000 0.204 787 T C 1.663 176.392 174.700 0.048 0.000 1.651 787 T CA 1.863 63.997 62.100 0.058 0.000 1.240 787 T CB -1.334 67.558 68.868 0.040 0.000 0.866 787 T HN 0.389 nan 8.240 nan 0.000 0.385 788 D N 1.498 121.910 120.400 0.020 0.000 2.280 788 D HA -0.238 4.399 4.640 -0.005 0.000 0.206 788 D C 1.913 178.208 176.300 -0.009 0.000 0.988 788 D CA 1.403 55.401 54.000 -0.004 0.000 0.886 788 D CB -0.872 39.918 40.800 -0.016 0.000 0.914 788 D HN 0.500 nan 8.370 nan 0.000 0.473 789 N N 0.291 118.993 118.700 0.005 0.000 2.091 789 N HA -0.229 4.508 4.740 -0.005 0.000 0.193 789 N C 1.573 177.109 175.510 0.044 0.000 1.021 789 N CA 0.937 53.987 53.050 -0.000 0.000 0.862 789 N CB -0.630 37.835 38.487 -0.036 0.000 1.018 789 N HN 0.238 nan 8.380 nan 0.000 0.429 790 F N 2.073 121.886 119.950 -0.229 0.000 2.234 790 F HA -0.001 4.523 4.527 -0.005 0.000 0.299 790 F C 2.095 177.783 175.800 -0.187 0.000 1.087 790 F CA 1.121 58.836 58.000 -0.476 0.000 1.340 790 F CB -0.365 38.251 39.000 -0.640 0.000 1.031 790 F HN 0.130 nan 8.300 nan 0.000 0.500 791 E N -0.377 119.683 120.200 -0.233 0.000 2.106 791 E HA -0.152 4.195 4.350 -0.005 0.000 0.192 791 E C 2.347 178.817 176.600 -0.216 0.000 0.984 791 E CA 1.397 57.621 56.400 -0.293 0.000 0.806 791 E CB -0.347 29.258 29.700 -0.158 0.000 0.750 791 E HN 0.284 nan 8.360 nan 0.000 0.458 792 V N 1.606 121.456 119.914 -0.107 0.000 2.220 792 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 792 V C 2.054 178.123 176.094 -0.043 0.000 1.049 792 V CA 2.031 64.298 62.300 -0.056 0.000 1.003 792 V CB -0.694 31.127 31.823 -0.003 0.000 0.634 792 V HN 0.216 nan 8.190 nan 0.000 0.444 793 F N 1.260 121.147 119.950 -0.106 0.000 2.039 793 F HA -0.354 4.170 4.527 -0.005 0.000 0.296 793 F C 2.728 178.462 175.800 -0.110 0.000 1.119 793 F CA 2.678 60.661 58.000 -0.029 0.000 1.211 793 F CB -0.891 38.158 39.000 0.082 0.000 0.956 793 F HN 0.222 nan 8.300 nan 0.000 0.496 794 Q N 1.200 120.709 119.800 -0.485 0.000 2.082 794 Q HA -0.306 4.031 4.340 -0.005 0.000 0.211 794 Q C 2.219 177.977 176.000 -0.403 0.000 1.002 794 Q CA 2.629 58.106 55.803 -0.542 0.000 0.868 794 Q CB -0.685 27.771 28.738 -0.471 0.000 0.931 794 Q HN 0.578 nan 8.270 nan 0.000 0.414 795 K N -0.068 120.162 120.400 -0.283 0.000 2.113 795 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 795 K C 2.174 178.663 176.600 -0.185 0.000 1.047 795 K CA 1.431 57.600 56.287 -0.196 0.000 0.928 795 K CB -0.199 32.215 32.500 -0.142 0.000 0.716 795 K HN 0.351 nan 8.250 nan 0.000 0.446 796 I N 1.382 121.824 120.570 -0.213 0.000 2.493 796 I HA -0.171 3.996 4.170 -0.005 0.000 0.254 796 I C 1.763 177.766 176.117 -0.191 0.000 1.160 796 I CA 1.123 62.325 61.300 -0.163 0.000 1.445 796 I CB -0.793 37.138 38.000 -0.114 0.000 1.086 796 I HN 0.157 nan 8.210 nan 0.000 0.433 797 I N -0.850 119.541 120.570 -0.299 0.000 2.541 797 I HA 0.405 4.572 4.170 -0.005 0.000 0.295 797 I C -0.913 175.105 176.117 -0.165 0.000 1.137 797 I CA -0.187 60.972 61.300 -0.234 0.000 1.256 797 I CB -0.223 37.585 38.000 -0.320 0.000 1.648 797 I HN -0.109 nan 8.210 nan 0.000 0.570 798 D N 0.000 120.326 120.400 -0.123 0.000 6.856 798 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 798 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 798 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683