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 1xfu_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 0.000 175.495 175.510 -0.024 0.000 1.280 64 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 64 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 65 N N 1.839 120.525 118.700 -0.024 0.000 2.427 65 N HA 0.041 4.778 4.740 -0.005 0.000 0.269 65 N C 1.025 176.498 175.510 -0.062 0.000 1.235 65 N CA -0.246 52.786 53.050 -0.031 0.000 0.934 65 N CB 0.886 39.362 38.487 -0.018 0.000 1.121 65 N HN 0.513 nan 8.380 nan 0.000 0.480 66 L N 4.504 125.685 121.223 -0.069 0.000 2.056 66 L HA 0.082 4.419 4.340 -0.005 0.000 0.207 66 L C 0.460 177.215 176.870 -0.192 0.000 1.078 66 L CA 1.362 56.132 54.840 -0.116 0.000 0.749 66 L CB 0.032 42.037 42.059 -0.089 0.000 0.901 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 V N 1.202 121.039 119.914 -0.129 0.000 2.350 67 V HA 0.407 4.524 4.120 -0.005 0.000 0.276 67 V C -0.517 175.536 176.094 -0.069 0.000 1.028 67 V CA -0.646 61.577 62.300 -0.129 0.000 0.860 67 V CB 0.777 32.604 31.823 0.008 0.000 0.990 67 V HN 0.270 nan 8.190 nan 0.000 0.453 68 K N 4.369 124.687 120.400 -0.137 0.000 2.265 68 K HA 0.526 4.843 4.320 -0.005 0.000 0.267 68 K C -0.102 176.598 176.600 0.166 0.000 0.994 68 K CA -0.148 56.151 56.287 0.019 0.000 0.860 68 K CB 1.546 34.075 32.500 0.047 0.000 1.099 68 K HN 0.864 nan 8.250 nan 0.000 0.448 69 T N 0.066 114.740 114.554 0.200 0.000 2.781 69 T HA 0.219 4.566 4.350 -0.005 0.000 0.305 69 T C 0.837 175.668 174.700 0.219 0.000 1.001 69 T CA -0.755 61.499 62.100 0.256 0.000 0.950 69 T CB 1.299 70.281 68.868 0.190 0.000 0.955 69 T HN 0.422 nan 8.240 nan 0.000 0.471 70 E N 2.773 123.121 120.200 0.247 0.000 2.007 70 E HA 0.118 4.465 4.350 -0.005 0.000 0.194 70 E C -0.392 176.327 176.600 0.200 0.000 0.999 70 E CA 0.952 57.462 56.400 0.183 0.000 0.811 70 E CB 0.086 29.879 29.700 0.156 0.000 0.762 70 E HN 0.785 nan 8.360 nan 0.000 0.450 71 F N 0.481 120.478 119.950 0.078 0.000 2.388 71 F HA 0.163 4.688 4.527 -0.005 0.000 0.358 71 F C 0.456 176.275 175.800 0.032 0.000 1.122 71 F CA -0.515 57.514 58.000 0.048 0.000 1.056 71 F CB 1.261 40.286 39.000 0.042 0.000 1.155 71 F HN -0.014 nan 8.300 nan 0.000 0.461 72 T N 0.551 115.334 114.554 0.382 0.000 3.272 72 T HA 0.003 4.350 4.350 -0.005 0.000 0.250 72 T C 1.143 175.834 174.700 -0.016 0.000 1.082 72 T CA -0.134 62.044 62.100 0.129 0.000 0.968 72 T CB -0.503 68.432 68.868 0.112 0.000 1.015 72 T HN 0.592 nan 8.240 nan 0.000 0.563 73 N N 2.146 120.681 118.700 -0.274 0.000 2.036 73 N HA -0.177 4.560 4.740 -0.005 0.000 0.192 73 N C 0.498 175.807 175.510 -0.335 0.000 1.055 73 N CA 1.688 54.314 53.050 -0.707 0.000 0.897 73 N CB -0.352 37.218 38.487 -1.528 0.000 1.071 73 N HN 0.507 nan 8.380 nan 0.000 0.553 74 E N -1.093 118.918 120.200 -0.315 0.000 2.552 74 E HA -0.101 4.246 4.350 -0.005 0.000 0.269 74 E C 1.562 178.076 176.600 -0.143 0.000 1.287 74 E CA 0.946 57.227 56.400 -0.197 0.000 1.120 74 E CB -0.010 29.579 29.700 -0.185 0.000 1.010 74 E HN 0.619 nan 8.360 nan 0.000 0.489 75 T N -1.454 113.028 114.554 -0.119 0.000 2.754 75 T HA -0.045 4.303 4.350 -0.005 0.000 0.238 75 T C 1.313 175.958 174.700 -0.093 0.000 1.091 75 T CA 0.456 62.502 62.100 -0.090 0.000 1.358 75 T CB -0.057 68.766 68.868 -0.075 0.000 1.006 75 T HN 0.176 nan 8.240 nan 0.000 0.411 76 L N 0.452 121.609 121.223 -0.110 0.000 2.588 76 L HA 0.212 4.550 4.340 -0.005 0.000 0.194 76 L C 2.377 179.150 176.870 -0.161 0.000 1.070 76 L CA 0.880 55.651 54.840 -0.114 0.000 0.852 76 L CB -1.160 40.842 42.059 -0.096 0.000 1.199 76 L HN 0.268 nan 8.230 nan 0.000 0.486 77 D N 1.287 121.562 120.400 -0.209 0.000 2.558 77 D HA -0.322 4.315 4.640 -0.005 0.000 0.190 77 D C 1.881 178.015 176.300 -0.277 0.000 1.047 77 D CA 2.442 56.256 54.000 -0.311 0.000 0.880 77 D CB -0.019 40.482 40.800 -0.498 0.000 0.926 77 D HN 0.243 nan 8.370 nan 0.000 0.465 78 K N 1.030 121.288 120.400 -0.236 0.000 1.985 78 K HA -0.091 4.226 4.320 -0.005 0.000 0.210 78 K C 2.269 178.735 176.600 -0.222 0.000 1.047 78 K CA 1.108 57.270 56.287 -0.208 0.000 0.932 78 K CB -0.763 31.640 32.500 -0.162 0.000 0.716 78 K HN 0.229 nan 8.250 nan 0.000 0.439 79 I N 0.698 121.159 120.570 -0.182 0.000 2.058 79 I HA -0.253 3.914 4.170 -0.005 0.000 0.235 79 I C 2.223 178.228 176.117 -0.187 0.000 1.053 79 I CA 1.596 62.792 61.300 -0.174 0.000 1.313 79 I CB -0.511 37.422 38.000 -0.112 0.000 1.039 79 I HN 0.355 nan 8.210 nan 0.000 0.396 80 Q N 0.760 120.467 119.800 -0.155 0.000 2.624 80 Q HA -0.207 4.130 4.340 -0.005 0.000 0.219 80 Q C 1.322 177.226 176.000 -0.159 0.000 0.973 80 Q CA 1.141 56.861 55.803 -0.137 0.000 0.983 80 Q CB -0.233 28.435 28.738 -0.118 0.000 0.992 80 Q HN 0.538 nan 8.270 nan 0.000 0.574 81 Q N -2.678 116.998 119.800 -0.206 0.000 2.563 81 Q HA -0.014 4.323 4.340 -0.005 0.000 0.236 81 Q C 1.555 177.375 176.000 -0.300 0.000 0.792 81 Q CA 0.766 56.438 55.803 -0.220 0.000 0.960 81 Q CB 0.244 28.846 28.738 -0.227 0.000 1.304 81 Q HN 0.522 nan 8.270 nan 0.000 0.566 82 T N -0.404 113.883 114.554 -0.445 0.000 2.720 82 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 82 T C 1.692 176.119 174.700 -0.455 0.000 1.037 82 T CA 1.542 63.169 62.100 -0.787 0.000 1.144 82 T CB -0.353 67.716 68.868 -1.332 0.000 0.864 82 T HN 0.288 nan 8.240 nan 0.000 0.444 83 Q N 1.158 120.791 119.800 -0.279 0.000 1.956 83 Q HA -0.184 4.153 4.340 -0.005 0.000 0.208 83 Q C 2.336 178.279 176.000 -0.095 0.000 0.998 83 Q CA 1.890 57.613 55.803 -0.134 0.000 0.855 83 Q CB -0.527 28.153 28.738 -0.097 0.000 0.928 83 Q HN 0.478 nan 8.270 nan 0.000 0.418 84 D N 0.473 120.812 120.400 -0.101 0.000 2.244 84 D HA -0.196 4.442 4.640 -0.005 0.000 0.197 84 D C 1.745 178.020 176.300 -0.042 0.000 1.006 84 D CA 1.020 54.981 54.000 -0.065 0.000 0.888 84 D CB -0.189 40.566 40.800 -0.075 0.000 0.912 84 D HN 0.073 nan 8.370 nan 0.000 0.452 85 L N -0.090 121.088 121.223 -0.075 0.000 2.027 85 L HA -0.053 4.284 4.340 -0.005 0.000 0.206 85 L C 2.339 179.273 176.870 0.107 0.000 1.074 85 L CA 1.199 56.034 54.840 -0.008 0.000 0.745 85 L CB -0.453 41.528 42.059 -0.130 0.000 0.898 85 L HN 0.081 nan 8.230 nan 0.000 0.433 86 L N -0.537 120.748 121.223 0.103 0.000 2.072 86 L HA -0.193 4.145 4.340 -0.005 0.000 0.205 86 L C 2.356 179.267 176.870 0.068 0.000 1.079 86 L CA 1.326 56.244 54.840 0.130 0.000 0.752 86 L CB -0.680 41.461 42.059 0.137 0.000 0.906 86 L HN 0.324 nan 8.230 nan 0.000 0.436 87 K N 0.445 120.869 120.400 0.040 0.000 2.442 87 K HA -0.194 4.124 4.320 -0.005 0.000 0.198 87 K C 1.987 178.614 176.600 0.045 0.000 1.044 87 K CA 1.036 57.343 56.287 0.032 0.000 0.948 87 K CB -0.096 32.413 32.500 0.015 0.000 0.762 87 K HN 0.225 nan 8.250 nan 0.000 0.472 88 K N 2.055 122.489 120.400 0.057 0.000 2.020 88 K HA 0.000 4.317 4.320 -0.005 0.000 0.206 88 K C 0.639 177.278 176.600 0.065 0.000 1.038 88 K CA 0.336 56.669 56.287 0.077 0.000 0.947 88 K CB -0.206 32.348 32.500 0.089 0.000 0.744 88 K HN 0.208 nan 8.250 nan 0.000 0.442 89 I N 4.746 125.329 120.570 0.021 0.000 2.845 89 I HA -0.022 4.145 4.170 -0.005 0.000 0.296 89 I C -1.947 174.105 176.117 -0.108 0.000 1.216 89 I CA -1.475 59.748 61.300 -0.127 0.000 1.438 89 I CB 0.035 38.015 38.000 -0.033 0.000 1.342 89 I HN 0.218 nan 8.210 nan 0.000 0.577 90 P HA -0.011 nan 4.420 nan 0.000 0.266 90 P C 0.119 177.426 177.300 0.013 0.000 1.215 90 P CA -0.262 62.841 63.100 0.005 0.000 0.763 90 P CB 0.884 32.672 31.700 0.146 0.000 0.806 91 K N 3.065 123.489 120.400 0.041 0.000 2.374 91 K HA -0.204 4.114 4.320 -0.005 0.000 0.202 91 K C 1.027 177.643 176.600 0.026 0.000 1.044 91 K CA 1.761 58.066 56.287 0.030 0.000 0.933 91 K CB -0.259 32.266 32.500 0.041 0.000 0.745 91 K HN 0.385 nan 8.250 nan 0.000 0.474 92 D N -1.366 119.064 120.400 0.050 0.000 2.338 92 D HA -0.073 4.564 4.640 -0.005 0.000 0.224 92 D C 1.699 177.965 176.300 -0.057 0.000 0.967 92 D CA 0.729 54.759 54.000 0.049 0.000 0.896 92 D CB -0.271 40.623 40.800 0.157 0.000 1.028 92 D HN 0.062 nan 8.370 nan 0.000 0.493 93 V N 1.666 121.477 119.914 -0.170 0.000 2.453 93 V HA -0.217 3.900 4.120 -0.005 0.000 0.252 93 V C 2.286 178.270 176.094 -0.184 0.000 1.068 93 V CA 1.311 63.359 62.300 -0.420 0.000 1.070 93 V CB -0.372 31.200 31.823 -0.418 0.000 0.664 93 V HN 0.139 nan 8.190 nan 0.000 0.461 94 L N -0.608 120.559 121.223 -0.093 0.000 1.988 94 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 94 L C 2.705 179.575 176.870 0.000 0.000 1.071 94 L CA 1.994 56.812 54.840 -0.037 0.000 0.744 94 L CB -0.964 41.070 42.059 -0.041 0.000 0.893 94 L HN 0.288 nan 8.230 nan 0.000 0.433 95 E N 0.342 120.533 120.200 -0.016 0.000 2.273 95 E HA -0.231 4.116 4.350 -0.005 0.000 0.198 95 E C 2.123 178.707 176.600 -0.026 0.000 1.002 95 E CA 1.257 57.650 56.400 -0.011 0.000 0.828 95 E CB -0.164 29.534 29.700 -0.004 0.000 0.747 95 E HN 0.584 nan 8.360 nan 0.000 0.491 96 I N -0.600 119.936 120.570 -0.057 0.000 2.353 96 I HA -0.246 3.922 4.170 -0.005 0.000 0.248 96 I C 2.260 178.299 176.117 -0.129 0.000 1.119 96 I CA 0.824 62.063 61.300 -0.102 0.000 1.417 96 I CB -0.331 37.569 38.000 -0.167 0.000 1.078 96 I HN 0.041 nan 8.210 nan 0.000 0.421 97 Y N 1.897 122.104 120.300 -0.155 0.000 2.092 97 Y HA -0.251 4.296 4.550 -0.005 0.000 0.282 97 Y C 2.814 178.638 175.900 -0.126 0.000 1.126 97 Y CA 1.908 59.914 58.100 -0.157 0.000 1.111 97 Y CB -0.103 38.246 38.460 -0.184 0.000 0.987 97 Y HN 0.160 nan 8.280 nan 0.000 0.489 98 S N -0.513 115.250 115.700 0.105 0.000 2.894 98 S HA -0.078 4.389 4.470 -0.005 0.000 0.231 98 S C 1.088 175.680 174.600 -0.014 0.000 0.971 98 S CA 1.075 59.296 58.200 0.034 0.000 1.005 98 S CB -0.250 62.955 63.200 0.008 0.000 0.799 98 S HN 0.531 nan 8.310 nan 0.000 0.527 99 E N 0.740 120.911 120.200 -0.047 0.000 2.406 99 E HA 0.342 4.690 4.350 -0.005 0.000 0.204 99 E C 1.122 177.668 176.600 -0.091 0.000 0.820 99 E CA 0.076 56.439 56.400 -0.062 0.000 1.136 99 E CB -0.195 29.467 29.700 -0.064 0.000 1.129 99 E HN 0.504 nan 8.360 nan 0.000 0.530 100 L N 0.446 121.581 121.223 -0.147 0.000 2.737 100 L HA 0.226 4.563 4.340 -0.005 0.000 0.246 100 L C 1.053 177.836 176.870 -0.144 0.000 1.153 100 L CA 0.557 55.287 54.840 -0.182 0.000 0.920 100 L CB -0.477 41.396 42.059 -0.311 0.000 1.090 100 L HN 0.415 nan 8.230 nan 0.000 0.430 101 G N -0.116 108.632 108.800 -0.088 0.000 2.179 101 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.257 101 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.257 101 G C 0.605 175.494 174.900 -0.020 0.000 1.010 101 G CA 0.027 45.098 45.100 -0.049 0.000 0.736 101 G HN 0.565 nan 8.290 nan 0.000 0.513 102 G N -0.987 107.820 108.800 0.010 0.000 2.599 102 G HA2 0.585 4.542 3.960 -0.005 0.000 0.264 102 G HA3 0.585 4.542 3.960 -0.005 0.000 0.264 102 G C -0.194 174.786 174.900 0.133 0.000 1.200 102 G CA -0.007 45.218 45.100 0.209 0.000 0.896 102 G HN 0.550 nan 8.290 nan 0.000 0.536 103 E N -0.908 119.297 120.200 0.008 0.000 2.352 103 E HA 0.357 4.704 4.350 -0.005 0.000 0.280 103 E C -1.075 175.217 176.600 -0.514 0.000 0.930 103 E CA -0.589 55.639 56.400 -0.288 0.000 0.765 103 E CB 2.543 32.033 29.700 -0.350 0.000 1.219 103 E HN 0.322 nan 8.360 nan 0.000 0.434 104 I N 2.068 122.259 120.570 -0.632 0.000 2.441 104 I HA 0.365 4.532 4.170 -0.005 0.000 0.295 104 I C -1.022 174.659 176.117 -0.727 0.000 0.994 104 I CA -0.833 60.065 61.300 -0.671 0.000 1.144 104 I CB 1.027 38.635 38.000 -0.653 0.000 1.314 104 I HN 0.457 nan 8.210 nan 0.000 0.445 105 Y N 5.080 125.158 120.300 -0.370 0.000 2.328 105 Y HA 0.424 4.972 4.550 -0.005 0.000 0.333 105 Y C -0.676 175.055 175.900 -0.281 0.000 0.958 105 Y CA -0.658 57.296 58.100 -0.242 0.000 1.167 105 Y CB 1.411 39.820 38.460 -0.085 0.000 1.151 105 Y HN 0.332 nan 8.280 nan 0.000 0.470 106 F N 2.434 122.507 119.950 0.205 0.000 2.308 106 F HA 0.327 4.851 4.527 -0.005 0.000 0.370 106 F C 0.532 176.421 175.800 0.148 0.000 1.100 106 F CA -1.164 56.914 58.000 0.131 0.000 1.108 106 F CB 0.941 39.980 39.000 0.064 0.000 1.293 106 F HN 0.328 nan 8.300 nan 0.000 0.478 107 T N -1.470 113.267 114.554 0.305 0.000 2.936 107 T HA 0.344 4.691 4.350 -0.005 0.000 0.282 107 T C 0.690 175.527 174.700 0.228 0.000 1.003 107 T CA -0.681 61.561 62.100 0.236 0.000 1.005 107 T CB 2.072 71.037 68.868 0.162 0.000 1.097 107 T HN 0.303 nan 8.240 nan 0.000 0.532 108 D N 0.142 120.695 120.400 0.254 0.000 1.966 108 D HA 0.065 4.702 4.640 -0.005 0.000 0.256 108 D C 0.955 177.341 176.300 0.145 0.000 0.991 108 D CA 1.015 55.145 54.000 0.217 0.000 0.928 108 D CB -0.102 40.927 40.800 0.382 0.000 1.166 108 D HN 0.657 nan 8.370 nan 0.000 0.469 109 I N 0.337 120.991 120.570 0.140 0.000 3.491 109 I HA 0.139 4.307 4.170 -0.005 0.000 0.332 109 I C -0.278 175.878 176.117 0.066 0.000 1.565 109 I CA -0.116 61.234 61.300 0.084 0.000 1.050 109 I CB 0.527 38.556 38.000 0.048 0.000 1.348 109 I HN -0.137 nan 8.210 nan 0.000 0.506 110 D N 1.516 121.976 120.400 0.100 0.000 2.368 110 D HA -0.016 4.621 4.640 -0.005 0.000 0.250 110 D C 2.016 178.362 176.300 0.077 0.000 1.142 110 D CA 0.330 54.391 54.000 0.101 0.000 0.925 110 D CB 0.039 40.922 40.800 0.139 0.000 0.896 110 D HN 0.303 nan 8.370 nan 0.000 0.525 111 L N -0.369 120.880 121.223 0.045 0.000 2.320 111 L HA -0.370 3.967 4.340 -0.005 0.000 0.243 111 L C 1.335 178.210 176.870 0.009 0.000 1.131 111 L CA 1.513 56.365 54.840 0.020 0.000 0.843 111 L CB -1.352 40.699 42.059 -0.014 0.000 0.976 111 L HN 0.085 nan 8.230 nan 0.000 0.437 112 V N -0.746 119.184 119.914 0.026 0.000 3.857 112 V HA -0.132 3.985 4.120 -0.005 0.000 0.275 112 V C 1.226 177.475 176.094 0.259 0.000 0.992 112 V CA 0.096 62.478 62.300 0.136 0.000 0.998 112 V CB -0.090 31.808 31.823 0.126 0.000 1.234 112 V HN 0.376 nan 8.190 nan 0.000 0.438 113 E N -0.517 119.886 120.200 0.338 0.000 2.413 113 E HA -0.112 4.235 4.350 -0.005 0.000 0.204 113 E C 0.681 177.409 176.600 0.213 0.000 1.275 113 E CA 0.327 56.877 56.400 0.250 0.000 1.090 113 E CB -0.450 29.321 29.700 0.118 0.000 1.145 113 E HN 0.616 nan 8.360 nan 0.000 0.472 114 H N 0.542 119.653 119.070 0.069 0.000 2.562 114 H HA 0.114 4.667 4.556 -0.005 0.000 0.267 114 H C 0.522 175.860 175.328 0.015 0.000 0.959 114 H CA 0.206 56.275 56.048 0.035 0.000 1.204 114 H CB 0.419 30.202 29.762 0.036 0.000 1.430 114 H HN -0.110 nan 8.280 nan 0.000 0.545 115 K N 1.991 122.460 120.400 0.115 0.000 2.451 115 K HA -0.076 4.241 4.320 -0.005 0.000 0.280 115 K C 0.892 177.467 176.600 -0.042 0.000 1.020 115 K CA 0.235 56.536 56.287 0.023 0.000 1.008 115 K CB 0.456 32.970 32.500 0.023 0.000 0.917 115 K HN 0.638 nan 8.250 nan 0.000 0.478 116 E N 3.302 123.445 120.200 -0.095 0.000 2.492 116 E HA -0.189 4.158 4.350 -0.005 0.000 0.204 116 E C 0.673 177.206 176.600 -0.111 0.000 1.073 116 E CA 0.753 57.087 56.400 -0.109 0.000 0.887 116 E CB 0.118 29.741 29.700 -0.129 0.000 0.813 116 E HN 0.288 nan 8.360 nan 0.000 0.562 117 L N 0.529 121.680 121.223 -0.119 0.000 3.184 117 L HA 0.182 4.519 4.340 -0.005 0.000 0.283 117 L C 0.790 177.671 176.870 0.018 0.000 1.218 117 L CA 0.260 55.053 54.840 -0.078 0.000 1.028 117 L CB 0.995 42.952 42.059 -0.171 0.000 1.400 117 L HN 0.077 nan 8.230 nan 0.000 0.591 118 Q N -0.297 119.527 119.800 0.040 0.000 2.198 118 Q HA 0.170 4.508 4.340 -0.005 0.000 0.209 118 Q C -0.220 175.825 176.000 0.074 0.000 0.848 118 Q CA 0.040 55.912 55.803 0.116 0.000 0.974 118 Q CB 0.980 29.818 28.738 0.166 0.000 1.115 118 Q HN 0.338 nan 8.270 nan 0.000 0.494 119 D N 0.035 120.451 120.400 0.026 0.000 2.440 119 D HA 0.046 4.683 4.640 -0.005 0.000 0.269 119 D C 0.262 176.557 176.300 -0.007 0.000 1.249 119 D CA -0.618 53.378 54.000 -0.007 0.000 1.055 119 D CB 0.727 41.511 40.800 -0.026 0.000 1.104 119 D HN -0.053 nan 8.370 nan 0.000 0.561 120 L N 1.488 122.694 121.223 -0.029 0.000 2.704 120 L HA 0.017 4.355 4.340 -0.005 0.000 0.279 120 L C 0.003 176.870 176.870 -0.004 0.000 1.147 120 L CA 1.047 55.870 54.840 -0.027 0.000 0.994 120 L CB -1.093 40.944 42.059 -0.037 0.000 1.332 120 L HN 0.268 nan 8.230 nan 0.000 0.471 121 S N 3.488 119.197 115.700 0.015 0.000 3.526 121 S HA 0.195 4.662 4.470 -0.005 0.000 0.222 121 S C 0.054 174.669 174.600 0.025 0.000 1.001 121 S CA -0.249 57.964 58.200 0.021 0.000 0.831 121 S CB 0.833 64.052 63.200 0.032 0.000 0.941 121 S HN 0.714 nan 8.310 nan 0.000 0.585 122 E N 2.141 122.368 120.200 0.045 0.000 3.074 122 E HA 0.212 4.559 4.350 -0.005 0.000 0.287 122 E C -0.098 176.556 176.600 0.090 0.000 1.194 122 E CA -0.309 56.120 56.400 0.048 0.000 0.836 122 E CB 0.697 30.418 29.700 0.035 0.000 1.468 122 E HN 0.444 nan 8.360 nan 0.000 0.383 123 E N 2.459 122.710 120.200 0.085 0.000 2.226 123 E HA 0.070 4.417 4.350 -0.005 0.000 0.238 123 E C -0.325 176.374 176.600 0.165 0.000 0.859 123 E CA 0.276 56.757 56.400 0.135 0.000 1.114 123 E CB -0.094 29.605 29.700 -0.002 0.000 1.184 123 E HN 0.236 nan 8.360 nan 0.000 0.517 124 E N 0.053 120.296 120.200 0.073 0.000 2.145 124 E HA 0.237 4.584 4.350 -0.005 0.000 0.262 124 E C -0.005 176.625 176.600 0.051 0.000 0.883 124 E CA -0.366 56.087 56.400 0.087 0.000 0.748 124 E CB 1.343 31.070 29.700 0.044 0.000 1.140 124 E HN 0.117 nan 8.360 nan 0.000 0.417 125 K N 2.553 122.992 120.400 0.064 0.000 2.312 125 K HA 0.273 4.590 4.320 -0.005 0.000 0.206 125 K C -0.390 176.238 176.600 0.048 0.000 1.121 125 K CA 0.285 56.598 56.287 0.044 0.000 0.923 125 K CB 0.310 32.833 32.500 0.039 0.000 1.162 125 K HN 0.348 nan 8.250 nan 0.000 0.478 126 N N 0.071 118.808 118.700 0.062 0.000 2.346 126 N HA 0.186 4.923 4.740 -0.005 0.000 0.289 126 N C -1.505 174.055 175.510 0.084 0.000 1.027 126 N CA -0.152 52.936 53.050 0.063 0.000 0.864 126 N CB 2.045 40.566 38.487 0.057 0.000 1.370 126 N HN -0.208 nan 8.380 nan 0.000 0.481 127 S N 2.374 118.120 115.700 0.077 0.000 2.681 127 S HA 0.215 4.682 4.470 -0.005 0.000 0.313 127 S C 0.410 175.059 174.600 0.081 0.000 1.137 127 S CA -0.388 57.864 58.200 0.088 0.000 1.045 127 S CB -0.466 62.777 63.200 0.070 0.000 1.208 127 S HN 0.573 nan 8.310 nan 0.000 0.523 128 M N 1.021 120.686 119.600 0.109 0.000 3.637 128 M HA 0.330 4.808 4.480 -0.005 0.000 0.452 128 M C 0.045 176.429 176.300 0.141 0.000 1.718 128 M CA -0.467 54.882 55.300 0.081 0.000 0.690 128 M CB -0.432 32.248 32.600 0.133 0.000 1.448 128 M HN 0.223 nan 8.290 nan 0.000 0.524 129 N N 2.049 120.845 118.700 0.159 0.000 2.014 129 N HA -0.086 4.651 4.740 -0.005 0.000 0.194 129 N C 1.061 176.722 175.510 0.250 0.000 1.083 129 N CA 1.915 55.094 53.050 0.215 0.000 0.870 129 N CB -0.031 38.583 38.487 0.212 0.000 1.061 129 N HN 0.620 nan 8.380 nan 0.000 0.427 130 S N 0.806 116.662 115.700 0.259 0.000 2.587 130 S HA 0.036 4.503 4.470 -0.005 0.000 0.252 130 S C 1.290 176.126 174.600 0.394 0.000 1.282 130 S CA -0.468 58.004 58.200 0.454 0.000 0.977 130 S CB 0.484 63.906 63.200 0.370 0.000 1.015 130 S HN 0.322 nan 8.310 nan 0.000 0.557 131 R N 0.310 121.101 120.500 0.486 0.000 2.154 131 R HA -0.165 4.172 4.340 -0.005 0.000 0.236 131 R C 2.090 178.468 176.300 0.130 0.000 1.121 131 R CA 2.247 58.458 56.100 0.185 0.000 0.915 131 R CB -1.305 29.082 30.300 0.145 0.000 0.856 131 R HN 0.797 nan 8.270 nan 0.000 0.431 132 G N -1.426 107.456 108.800 0.138 0.000 2.760 132 G HA2 0.052 4.009 3.960 -0.005 0.000 0.214 132 G HA3 0.052 4.009 3.960 -0.005 0.000 0.214 132 G C -0.392 174.533 174.900 0.042 0.000 1.212 132 G CA 0.464 45.600 45.100 0.059 0.000 0.858 132 G HN 0.411 nan 8.290 nan 0.000 0.611 133 E N -2.460 117.792 120.200 0.088 0.000 2.470 133 E HA 0.432 4.779 4.350 -0.005 0.000 0.287 133 E C -0.353 176.292 176.600 0.075 0.000 1.126 133 E CA -0.490 55.955 56.400 0.075 0.000 0.902 133 E CB 1.049 30.772 29.700 0.039 0.000 1.196 133 E HN 0.079 nan 8.360 nan 0.000 0.430 134 K N 2.032 122.477 120.400 0.075 0.000 3.179 134 K HA 0.215 4.533 4.320 -0.005 0.000 0.217 134 K C -0.127 176.510 176.600 0.062 0.000 2.086 134 K CA 0.544 56.866 56.287 0.058 0.000 1.488 134 K CB 0.658 33.184 32.500 0.043 0.000 2.388 134 K HN 0.612 nan 8.250 nan 0.000 0.586 135 V N 2.147 122.109 119.914 0.080 0.000 3.710 135 V HA -0.110 4.007 4.120 -0.005 0.000 0.214 135 V C -2.718 173.437 176.094 0.101 0.000 0.429 135 V CA 1.259 63.621 62.300 0.103 0.000 1.007 135 V CB -0.780 31.101 31.823 0.097 0.000 1.117 135 V HN 0.372 nan 8.190 nan 0.000 1.243 136 P HA 0.154 nan 4.420 nan 0.000 0.220 136 P C 1.179 178.532 177.300 0.088 0.000 1.778 136 P CA -0.225 62.916 63.100 0.069 0.000 0.912 136 P CB -0.116 31.601 31.700 0.029 0.000 1.861 137 F N 2.849 122.775 119.950 -0.040 0.000 2.222 137 F HA -0.461 4.063 4.527 -0.005 0.000 0.281 137 F C 2.249 178.004 175.800 -0.075 0.000 1.130 137 F CA 3.113 61.057 58.000 -0.092 0.000 1.368 137 F CB -1.167 37.751 39.000 -0.136 0.000 0.890 137 F HN 0.239 nan 8.300 nan 0.000 0.524 138 A N -0.798 122.162 122.820 0.234 0.000 2.117 138 A HA -0.311 4.006 4.320 -0.005 0.000 0.224 138 A C 1.925 179.468 177.584 -0.068 0.000 1.167 138 A CA 2.428 54.525 52.037 0.101 0.000 0.664 138 A CB -1.365 17.710 19.000 0.126 0.000 0.811 138 A HN 0.772 nan 8.150 nan 0.000 0.470 139 S N -1.495 114.152 115.700 -0.088 0.000 2.618 139 S HA 0.377 4.845 4.470 -0.005 0.000 0.242 139 S C 0.442 174.967 174.600 -0.125 0.000 0.972 139 S CA -0.690 57.451 58.200 -0.099 0.000 1.004 139 S CB 0.131 63.288 63.200 -0.071 0.000 0.778 139 S HN 0.363 nan 8.310 nan 0.000 0.459 140 R N 0.851 121.240 120.500 -0.185 0.000 2.787 140 R HA 0.513 4.850 4.340 -0.005 0.000 0.271 140 R C 0.007 176.373 176.300 0.110 0.000 0.993 140 R CA -0.925 55.149 56.100 -0.043 0.000 0.993 140 R CB 0.923 31.094 30.300 -0.215 0.000 1.155 140 R HN 0.454 nan 8.270 nan 0.000 0.486 141 F N -2.256 117.633 119.950 -0.102 0.000 2.798 141 F HA 0.420 4.944 4.527 -0.005 0.000 0.328 141 F C -0.227 175.619 175.800 0.075 0.000 1.098 141 F CA -0.975 57.014 58.000 -0.019 0.000 1.172 141 F CB 0.013 39.016 39.000 0.004 0.000 1.072 141 F HN -0.034 nan 8.300 nan 0.000 0.555 142 V N 2.013 121.838 119.914 -0.149 0.000 2.638 142 V HA 0.654 4.772 4.120 -0.005 0.000 0.306 142 V C -1.626 174.565 176.094 0.163 0.000 1.052 142 V CA -0.678 61.554 62.300 -0.113 0.000 0.885 142 V CB 2.473 34.111 31.823 -0.309 0.000 0.999 142 V HN 0.171 nan 8.190 nan 0.000 0.424 143 F N 2.998 122.927 119.950 -0.034 0.000 2.688 143 F HA 0.601 5.125 4.527 -0.005 0.000 0.308 143 F C -0.866 174.951 175.800 0.028 0.000 1.117 143 F CA -0.756 57.252 58.000 0.014 0.000 0.976 143 F CB 2.085 41.114 39.000 0.047 0.000 1.291 143 F HN 0.597 nan 8.300 nan 0.000 0.439 144 E N 4.147 123.930 120.200 -0.694 0.000 2.129 144 E HA 0.268 4.615 4.350 -0.005 0.000 0.268 144 E C -1.202 175.049 176.600 -0.582 0.000 0.900 144 E CA -0.502 55.618 56.400 -0.466 0.000 0.755 144 E CB 1.387 30.885 29.700 -0.336 0.000 1.117 144 E HN 0.495 nan 8.360 nan 0.000 0.410 145 K N 4.964 125.252 120.400 -0.188 0.000 2.243 145 K HA -0.003 4.314 4.320 -0.005 0.000 0.232 145 K C 0.950 177.507 176.600 -0.071 0.000 1.237 145 K CA 0.179 56.438 56.287 -0.047 0.000 1.161 145 K CB -0.079 32.469 32.500 0.081 0.000 1.505 145 K HN 0.641 nan 8.250 nan 0.000 0.271 146 K N 1.118 121.437 120.400 -0.135 0.000 2.296 146 K HA -0.298 4.019 4.320 -0.005 0.000 0.206 146 K C 1.366 177.932 176.600 -0.056 0.000 1.042 146 K CA 1.587 57.815 56.287 -0.099 0.000 0.934 146 K CB -0.052 32.404 32.500 -0.073 0.000 0.727 146 K HN 0.339 nan 8.250 nan 0.000 0.480 147 R N -0.292 120.192 120.500 -0.027 0.000 2.156 147 R HA -0.007 4.330 4.340 -0.005 0.000 0.207 147 R C 1.752 178.033 176.300 -0.031 0.000 1.040 147 R CA 1.565 57.651 56.100 -0.023 0.000 1.013 147 R CB 0.234 30.532 30.300 -0.004 0.000 0.931 147 R HN 0.530 nan 8.270 nan 0.000 0.465 148 E N -0.744 119.438 120.200 -0.030 0.000 3.635 148 E HA -0.015 4.332 4.350 -0.005 0.000 0.183 148 E C 0.083 176.652 176.600 -0.052 0.000 1.263 148 E CA 0.236 56.614 56.400 -0.036 0.000 1.427 148 E CB 0.115 29.802 29.700 -0.021 0.000 1.724 148 E HN -0.031 nan 8.360 nan 0.000 0.520 149 T N 2.033 116.565 114.554 -0.036 0.000 2.909 149 T HA 0.505 4.852 4.350 -0.005 0.000 0.289 149 T C -2.485 172.189 174.700 -0.043 0.000 1.005 149 T CA -2.163 59.910 62.100 -0.044 0.000 1.084 149 T CB 1.285 70.146 68.868 -0.012 0.000 0.975 149 T HN 0.074 nan 8.240 nan 0.000 0.509 150 P HA 0.374 nan 4.420 nan 0.000 0.280 150 P C -1.247 176.142 177.300 0.148 0.000 1.244 150 P CA -0.567 62.515 63.100 -0.030 0.000 0.784 150 P CB 0.608 32.127 31.700 -0.302 0.000 0.913 151 K N 2.679 123.150 120.400 0.117 0.000 2.616 151 K HA 0.356 4.673 4.320 -0.005 0.000 0.241 151 K C -0.852 175.781 176.600 0.054 0.000 0.961 151 K CA -0.798 55.557 56.287 0.114 0.000 0.942 151 K CB 1.298 33.897 32.500 0.165 0.000 1.153 151 K HN 0.319 nan 8.250 nan 0.000 0.452 152 L N 4.852 126.026 121.223 -0.081 0.000 2.265 152 L HA 0.445 4.782 4.340 -0.005 0.000 0.288 152 L C -0.909 175.927 176.870 -0.057 0.000 1.058 152 L CA -0.093 54.649 54.840 -0.163 0.000 0.809 152 L CB 0.505 42.303 42.059 -0.435 0.000 1.179 152 L HN 0.533 nan 8.230 nan 0.000 0.429 153 I N 6.420 127.032 120.570 0.069 0.000 2.389 153 I HA 0.466 4.633 4.170 -0.005 0.000 0.288 153 I C -0.766 175.429 176.117 0.130 0.000 0.999 153 I CA -0.468 60.926 61.300 0.157 0.000 1.129 153 I CB 1.326 39.453 38.000 0.211 0.000 1.288 153 I HN 0.406 nan 8.210 nan 0.000 0.444 154 I N 5.817 126.460 120.570 0.121 0.000 2.913 154 I HA 0.462 4.629 4.170 -0.005 0.000 0.302 154 I C -0.997 175.270 176.117 0.250 0.000 1.246 154 I CA -0.626 60.779 61.300 0.175 0.000 1.010 154 I CB 2.034 40.200 38.000 0.276 0.000 1.259 154 I HN 0.608 nan 8.210 nan 0.000 0.434 155 N N 3.676 122.510 118.700 0.223 0.000 2.647 155 N HA 0.762 5.499 4.740 -0.005 0.000 0.266 155 N C -1.602 174.029 175.510 0.200 0.000 1.373 155 N CA -0.413 52.767 53.050 0.218 0.000 0.807 155 N CB 2.868 41.462 38.487 0.180 0.000 1.513 155 N HN 0.410 nan 8.380 nan 0.000 0.505 156 I N -1.181 119.466 120.570 0.128 0.000 2.994 156 I HA 0.436 4.603 4.170 -0.005 0.000 0.306 156 I C 0.615 176.756 176.117 0.040 0.000 1.195 156 I CA -0.678 60.674 61.300 0.088 0.000 1.001 156 I CB 1.998 40.002 38.000 0.007 0.000 1.244 156 I HN 0.721 nan 8.210 nan 0.000 0.437 157 K N 1.142 121.557 120.400 0.025 0.000 2.494 157 K HA 0.424 4.741 4.320 -0.005 0.000 0.244 157 K C -0.068 176.540 176.600 0.013 0.000 1.137 157 K CA 0.747 57.039 56.287 0.009 0.000 0.872 157 K CB 0.009 32.511 32.500 0.003 0.000 1.456 157 K HN 0.657 nan 8.250 nan 0.000 0.435 158 D N -1.542 118.889 120.400 0.052 0.000 2.570 158 D HA 0.207 4.845 4.640 -0.005 0.000 0.266 158 D C 1.301 177.694 176.300 0.156 0.000 1.182 158 D CA -0.213 53.882 54.000 0.159 0.000 1.088 158 D CB -0.068 40.865 40.800 0.222 0.000 1.186 158 D HN 0.029 nan 8.370 nan 0.000 0.618 159 Y N 0.484 120.758 120.300 -0.042 0.000 2.070 159 Y HA 0.073 4.620 4.550 -0.005 0.000 0.280 159 Y C 1.242 177.121 175.900 -0.036 0.000 1.148 159 Y CA 0.850 58.925 58.100 -0.041 0.000 1.125 159 Y CB -0.989 37.448 38.460 -0.038 0.000 0.975 159 Y HN 0.156 nan 8.280 nan 0.000 0.492 160 A N 0.372 123.287 122.820 0.159 0.000 2.404 160 A HA 0.415 4.732 4.320 -0.005 0.000 0.273 160 A C 0.721 178.333 177.584 0.046 0.000 1.144 160 A CA -0.060 52.022 52.037 0.075 0.000 0.806 160 A CB -0.269 18.757 19.000 0.043 0.000 1.080 160 A HN 0.513 nan 8.150 nan 0.000 0.509 161 I N 1.395 121.987 120.570 0.038 0.000 4.530 161 I HA 0.003 4.170 4.170 -0.005 0.000 0.318 161 I C 1.458 177.594 176.117 0.030 0.000 1.257 161 I CA 0.023 61.349 61.300 0.044 0.000 1.301 161 I CB 0.120 38.141 38.000 0.035 0.000 1.297 161 I HN 0.641 nan 8.210 nan 0.000 0.451 162 N N 1.177 119.885 118.700 0.013 0.000 2.080 162 N HA -0.104 4.633 4.740 -0.005 0.000 0.189 162 N C 1.774 177.280 175.510 -0.007 0.000 1.036 162 N CA 1.461 54.508 53.050 -0.006 0.000 0.846 162 N CB -0.294 38.186 38.487 -0.010 0.000 1.015 162 N HN 0.111 nan 8.380 nan 0.000 0.423 163 S N 0.763 116.464 115.700 0.001 0.000 2.432 163 S HA -0.252 4.216 4.470 -0.005 0.000 0.266 163 S C 1.006 175.608 174.600 0.002 0.000 1.076 163 S CA 1.442 59.642 58.200 -0.000 0.000 1.320 163 S CB -0.450 62.752 63.200 0.002 0.000 1.222 163 S HN 0.465 nan 8.310 nan 0.000 0.439 164 E N 0.651 120.859 120.200 0.014 0.000 2.561 164 E HA 0.239 4.586 4.350 -0.005 0.000 0.225 164 E C 0.217 176.843 176.600 0.043 0.000 1.035 164 E CA -0.175 56.242 56.400 0.028 0.000 0.904 164 E CB 0.205 29.926 29.700 0.035 0.000 1.291 164 E HN 0.313 nan 8.360 nan 0.000 0.444 165 Q N 0.348 120.157 119.800 0.014 0.000 2.522 165 Q HA -0.164 4.174 4.340 -0.005 0.000 0.216 165 Q C 1.741 177.792 176.000 0.084 0.000 0.986 165 Q CA 0.892 56.702 55.803 0.011 0.000 0.901 165 Q CB 0.001 28.675 28.738 -0.106 0.000 0.954 165 Q HN 0.369 nan 8.270 nan 0.000 0.502 166 S N 0.452 116.224 115.700 0.121 0.000 2.484 166 S HA -0.244 4.223 4.470 -0.005 0.000 0.250 166 S C 1.503 176.297 174.600 0.325 0.000 0.995 166 S CA 1.583 59.907 58.200 0.206 0.000 0.967 166 S CB 0.017 63.327 63.200 0.183 0.000 0.752 166 S HN 0.534 nan 8.310 nan 0.000 0.517 167 K N 0.596 121.167 120.400 0.285 0.000 2.102 167 K HA 0.135 4.452 4.320 -0.005 0.000 0.206 167 K C 2.010 178.890 176.600 0.466 0.000 1.031 167 K CA 0.813 57.357 56.287 0.428 0.000 0.962 167 K CB -0.818 31.856 32.500 0.289 0.000 0.811 167 K HN 0.349 nan 8.250 nan 0.000 0.453 168 E N 1.456 121.829 120.200 0.288 0.000 2.455 168 E HA -0.131 4.216 4.350 -0.005 0.000 0.202 168 E C 1.718 178.456 176.600 0.231 0.000 1.045 168 E CA 0.314 56.849 56.400 0.225 0.000 0.872 168 E CB 0.106 29.877 29.700 0.118 0.000 0.792 168 E HN 0.251 nan 8.360 nan 0.000 0.542 169 V N -0.079 119.961 119.914 0.209 0.000 2.667 169 V HA -0.184 3.933 4.120 -0.005 0.000 0.252 169 V C 1.201 177.350 176.094 0.092 0.000 1.065 169 V CA 1.385 63.766 62.300 0.135 0.000 1.083 169 V CB -0.394 31.486 31.823 0.094 0.000 0.692 169 V HN 0.400 nan 8.190 nan 0.000 0.468 170 Y N -1.642 118.780 120.300 0.204 0.000 2.457 170 Y HA -0.097 4.450 4.550 -0.005 0.000 0.292 170 Y C 2.115 178.077 175.900 0.103 0.000 1.125 170 Y CA 1.736 59.930 58.100 0.157 0.000 1.254 170 Y CB -0.247 38.312 38.460 0.165 0.000 1.012 170 Y HN 0.408 nan 8.280 nan 0.000 0.555 171 Y N 0.700 121.058 120.300 0.095 0.000 2.574 171 Y HA -0.139 4.409 4.550 -0.005 0.000 0.294 171 Y C 1.565 177.488 175.900 0.040 0.000 1.142 171 Y CA 1.053 59.160 58.100 0.011 0.000 1.314 171 Y CB -0.007 38.461 38.460 0.014 0.000 0.991 171 Y HN 0.094 nan 8.280 nan 0.000 0.555 172 E N -0.391 119.880 120.200 0.120 0.000 2.110 172 E HA 0.009 4.356 4.350 -0.005 0.000 0.193 172 E C 2.136 178.742 176.600 0.011 0.000 0.950 172 E CA 0.914 57.396 56.400 0.136 0.000 0.840 172 E CB -0.282 29.643 29.700 0.376 0.000 0.809 172 E HN 0.486 nan 8.360 nan 0.000 0.465 173 I N 0.024 120.621 120.570 0.046 0.000 2.193 173 I HA -0.086 4.082 4.170 -0.005 0.000 0.240 173 I C 2.076 178.192 176.117 -0.001 0.000 1.084 173 I CA 1.664 62.975 61.300 0.019 0.000 1.365 173 I CB -0.454 37.547 38.000 0.002 0.000 1.064 173 I HN 0.219 nan 8.210 nan 0.000 0.410 174 G N 1.125 109.964 108.800 0.064 0.000 2.562 174 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.223 174 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.223 174 G C 1.690 176.527 174.900 -0.105 0.000 1.102 174 G CA 1.427 46.560 45.100 0.056 0.000 0.742 174 G HN 0.517 nan 8.290 nan 0.000 0.587 175 K N -0.115 120.164 120.400 -0.202 0.000 2.054 175 K HA 0.159 4.476 4.320 -0.005 0.000 0.207 175 K C 2.671 179.121 176.600 -0.249 0.000 1.031 175 K CA 1.041 57.148 56.287 -0.301 0.000 0.952 175 K CB -0.916 31.308 32.500 -0.460 0.000 0.775 175 K HN 0.099 nan 8.250 nan 0.000 0.447 176 G N 3.186 111.777 108.800 -0.348 0.000 2.888 176 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.231 176 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.231 176 G C 1.429 176.268 174.900 -0.101 0.000 1.113 176 G CA 2.072 46.995 45.100 -0.296 0.000 0.745 176 G HN 0.637 nan 8.290 nan 0.000 0.647 177 I N 0.871 121.402 120.570 -0.066 0.000 3.102 177 I HA -0.017 4.150 4.170 -0.005 0.000 0.278 177 I C 2.374 178.434 176.117 -0.095 0.000 1.316 177 I CA 1.364 62.633 61.300 -0.051 0.000 1.425 177 I CB -0.534 37.440 38.000 -0.044 0.000 1.073 177 I HN 0.333 nan 8.210 nan 0.000 0.503 178 S N 3.179 118.806 115.700 -0.121 0.000 2.346 178 S HA 0.002 4.469 4.470 -0.005 0.000 0.204 178 S C 1.960 176.413 174.600 -0.246 0.000 1.008 178 S CA 0.524 58.616 58.200 -0.181 0.000 0.925 178 S CB -0.934 62.231 63.200 -0.058 0.000 0.903 178 S HN 0.606 nan 8.310 nan 0.000 0.537 179 L N 1.953 123.035 121.223 -0.235 0.000 1.976 179 L HA -0.044 4.293 4.340 -0.005 0.000 0.209 179 L C 2.498 179.291 176.870 -0.129 0.000 1.071 179 L CA 2.008 56.722 54.840 -0.210 0.000 0.746 179 L CB -1.839 40.111 42.059 -0.181 0.000 0.890 179 L HN 0.446 nan 8.230 nan 0.000 0.432 180 D N 1.849 122.249 120.400 -0.001 0.000 2.958 180 D HA -0.425 4.212 4.640 -0.005 0.000 0.309 180 D C 2.028 178.224 176.300 -0.174 0.000 1.093 180 D CA 2.896 56.873 54.000 -0.038 0.000 1.071 180 D CB -0.995 39.942 40.800 0.228 0.000 1.220 180 D HN 0.593 nan 8.370 nan 0.000 0.496 181 I N -0.491 120.017 120.570 -0.102 0.000 2.761 181 I HA -0.182 3.986 4.170 -0.005 0.000 0.266 181 I C 1.826 177.871 176.117 -0.120 0.000 1.239 181 I CA 0.935 62.173 61.300 -0.103 0.000 1.451 181 I CB -0.044 37.906 38.000 -0.084 0.000 1.096 181 I HN 0.197 nan 8.210 nan 0.000 0.465 182 I N -0.623 119.862 120.570 -0.142 0.000 4.081 182 I HA 0.156 4.324 4.170 -0.005 0.000 0.333 182 I C 0.931 176.962 176.117 -0.143 0.000 1.413 182 I CA 0.239 61.458 61.300 -0.135 0.000 1.110 182 I CB -0.172 37.738 38.000 -0.151 0.000 1.082 182 I HN 0.091 nan 8.210 nan 0.000 0.402 183 S N 0.224 115.810 115.700 -0.190 0.000 2.719 183 S HA 0.186 4.653 4.470 -0.005 0.000 0.285 183 S C 1.315 175.789 174.600 -0.211 0.000 1.137 183 S CA -0.268 57.803 58.200 -0.216 0.000 1.012 183 S CB 1.542 64.512 63.200 -0.383 0.000 1.134 183 S HN 0.148 nan 8.310 nan 0.000 0.544 184 K N 1.222 121.515 120.400 -0.179 0.000 2.228 184 K HA -0.156 4.161 4.320 -0.005 0.000 0.205 184 K C 1.402 177.946 176.600 -0.094 0.000 1.045 184 K CA 2.078 58.319 56.287 -0.077 0.000 0.931 184 K CB -0.614 31.914 32.500 0.047 0.000 0.727 184 K HN 0.573 nan 8.250 nan 0.000 0.458 185 D N -0.296 119.976 120.400 -0.214 0.000 2.182 185 D HA -0.172 4.465 4.640 -0.005 0.000 0.201 185 D C 1.519 177.757 176.300 -0.103 0.000 0.986 185 D CA 1.448 55.363 54.000 -0.142 0.000 0.847 185 D CB 0.194 40.895 40.800 -0.165 0.000 0.942 185 D HN 0.417 nan 8.370 nan 0.000 0.467 186 K N -1.737 118.599 120.400 -0.107 0.000 2.604 186 K HA 0.083 4.400 4.320 -0.005 0.000 0.201 186 K C 1.463 178.021 176.600 -0.070 0.000 1.733 186 K CA 0.295 56.534 56.287 -0.080 0.000 1.115 186 K CB -0.262 32.197 32.500 -0.068 0.000 1.532 186 K HN -0.093 nan 8.250 nan 0.000 0.595 187 S N 1.547 117.199 115.700 -0.080 0.000 2.502 187 S HA -0.059 4.408 4.470 -0.005 0.000 0.219 187 S C 1.063 175.634 174.600 -0.048 0.000 1.064 187 S CA 1.254 59.414 58.200 -0.067 0.000 1.173 187 S CB -0.624 62.532 63.200 -0.074 0.000 1.118 187 S HN 0.330 nan 8.310 nan 0.000 0.406 188 L N 1.369 122.569 121.223 -0.038 0.000 2.453 188 L HA 0.151 4.489 4.340 -0.005 0.000 0.283 188 L C 0.738 177.593 176.870 -0.026 0.000 1.284 188 L CA -0.155 54.672 54.840 -0.023 0.000 0.822 188 L CB -0.482 41.572 42.059 -0.009 0.000 1.081 188 L HN 0.418 nan 8.230 nan 0.000 0.562 189 D N 0.257 120.649 120.400 -0.014 0.000 2.414 189 D HA 0.156 4.793 4.640 -0.005 0.000 0.259 189 D C -2.049 174.228 176.300 -0.040 0.000 1.269 189 D CA -1.030 52.953 54.000 -0.028 0.000 1.028 189 D CB 0.012 40.801 40.800 -0.019 0.000 1.093 189 D HN 0.416 nan 8.370 nan 0.000 0.545 190 P HA -0.013 nan 4.420 nan 0.000 0.248 190 P C -0.514 176.732 177.300 -0.090 0.000 1.553 190 P CA 0.256 63.291 63.100 -0.108 0.000 0.901 190 P CB -0.357 31.241 31.700 -0.171 0.000 1.816 191 E N -0.052 120.144 120.200 -0.007 0.000 2.892 191 E HA -0.172 4.175 4.350 -0.005 0.000 0.273 191 E C 1.014 177.678 176.600 0.107 0.000 0.921 191 E CA 0.609 57.068 56.400 0.098 0.000 0.968 191 E CB 0.036 29.790 29.700 0.089 0.000 0.941 191 E HN 0.267 nan 8.360 nan 0.000 0.492 192 F N 1.428 121.335 119.950 -0.073 0.000 2.158 192 F HA -0.322 4.202 4.527 -0.005 0.000 0.299 192 F C 2.204 177.944 175.800 -0.098 0.000 1.060 192 F CA 1.117 59.067 58.000 -0.082 0.000 1.284 192 F CB -0.691 38.274 39.000 -0.059 0.000 1.035 192 F HN 0.438 nan 8.300 nan 0.000 0.496 193 L N -0.522 120.765 121.223 0.108 0.000 1.997 193 L HA -0.310 4.027 4.340 -0.005 0.000 0.216 193 L C 2.433 179.203 176.870 -0.167 0.000 1.074 193 L CA 2.194 57.037 54.840 0.004 0.000 0.763 193 L CB -0.738 41.365 42.059 0.073 0.000 0.890 193 L HN 0.281 nan 8.230 nan 0.000 0.434 194 N N -0.143 118.461 118.700 -0.161 0.000 2.373 194 N HA -0.070 4.667 4.740 -0.005 0.000 0.181 194 N C 1.736 177.091 175.510 -0.259 0.000 1.082 194 N CA 0.224 53.115 53.050 -0.266 0.000 0.885 194 N CB 0.433 38.841 38.487 -0.132 0.000 0.977 194 N HN 0.153 nan 8.380 nan 0.000 0.462 195 L N 0.920 122.001 121.223 -0.237 0.000 2.217 195 L HA 0.145 4.483 4.340 -0.005 0.000 0.211 195 L C 1.905 178.597 176.870 -0.297 0.000 1.107 195 L CA 0.994 55.635 54.840 -0.333 0.000 0.783 195 L CB -0.064 41.738 42.059 -0.428 0.000 0.919 195 L HN 0.130 nan 8.230 nan 0.000 0.442 196 I N -1.970 118.480 120.570 -0.200 0.000 2.731 196 I HA -0.075 4.092 4.170 -0.005 0.000 0.260 196 I C 2.034 178.076 176.117 -0.126 0.000 1.138 196 I CA 0.089 61.310 61.300 -0.130 0.000 1.461 196 I CB -0.257 37.716 38.000 -0.045 0.000 1.128 196 I HN -0.024 nan 8.210 nan 0.000 0.438 197 K N 0.647 120.936 120.400 -0.184 0.000 2.281 197 K HA -0.136 4.181 4.320 -0.005 0.000 0.203 197 K C 2.232 178.781 176.600 -0.086 0.000 1.046 197 K CA 1.085 57.266 56.287 -0.178 0.000 0.938 197 K CB -0.351 31.908 32.500 -0.401 0.000 0.737 197 K HN 0.175 nan 8.250 nan 0.000 0.458 198 S N 0.692 116.299 115.700 -0.155 0.000 2.387 198 S HA -0.002 4.465 4.470 -0.005 0.000 0.226 198 S C 1.962 176.518 174.600 -0.074 0.000 1.026 198 S CA 0.456 58.556 58.200 -0.167 0.000 0.972 198 S CB -0.020 62.868 63.200 -0.519 0.000 0.814 198 S HN 0.219 nan 8.310 nan 0.000 0.477 199 L N 1.510 122.679 121.223 -0.089 0.000 2.187 199 L HA -0.029 4.308 4.340 -0.005 0.000 0.213 199 L C 2.094 179.005 176.870 0.067 0.000 1.100 199 L CA 1.082 55.910 54.840 -0.021 0.000 0.765 199 L CB -0.446 41.591 42.059 -0.037 0.000 0.904 199 L HN 0.288 nan 8.230 nan 0.000 0.437 200 S N -0.396 115.357 115.700 0.088 0.000 3.150 200 S HA -0.141 4.326 4.470 -0.005 0.000 0.252 200 S C 1.131 175.909 174.600 0.296 0.000 1.061 200 S CA 0.284 58.574 58.200 0.150 0.000 1.201 200 S CB -0.554 62.722 63.200 0.127 0.000 0.905 200 S HN 0.351 nan 8.310 nan 0.000 0.498 201 D N 1.721 122.307 120.400 0.311 0.000 2.106 201 D HA -0.031 4.606 4.640 -0.005 0.000 0.203 201 D C 1.026 177.679 176.300 0.587 0.000 0.977 201 D CA 1.652 55.980 54.000 0.545 0.000 0.844 201 D CB 0.205 41.161 40.800 0.259 0.000 1.002 201 D HN 0.736 nan 8.370 nan 0.000 0.461 202 D N -2.524 118.050 120.400 0.291 0.000 2.601 202 D HA 0.021 4.659 4.640 -0.005 0.000 0.350 202 D C 0.976 177.332 176.300 0.093 0.000 1.386 202 D CA 0.556 54.653 54.000 0.162 0.000 0.929 202 D CB -0.482 40.412 40.800 0.156 0.000 1.456 202 D HN 0.107 nan 8.370 nan 0.000 0.430 203 S N -0.602 115.154 115.700 0.092 0.000 2.404 203 S HA -0.007 4.460 4.470 -0.005 0.000 0.223 203 S C 1.345 175.971 174.600 0.044 0.000 1.040 203 S CA 0.649 58.883 58.200 0.058 0.000 0.957 203 S CB 0.006 63.237 63.200 0.051 0.000 0.826 203 S HN 0.063 nan 8.310 nan 0.000 0.491 204 D N 1.843 122.273 120.400 0.049 0.000 1.966 204 D HA 0.084 4.722 4.640 -0.005 0.000 0.256 204 D C 0.945 177.262 176.300 0.030 0.000 0.991 204 D CA 0.855 54.877 54.000 0.037 0.000 0.928 204 D CB -0.520 40.305 40.800 0.040 0.000 1.166 204 D HN 0.387 nan 8.370 nan 0.000 0.469 205 S N -0.658 115.060 115.700 0.031 0.000 2.603 205 S HA 0.061 4.528 4.470 -0.005 0.000 0.268 205 S C 0.751 175.354 174.600 0.006 0.000 1.317 205 S CA -0.423 57.788 58.200 0.018 0.000 1.012 205 S CB 1.024 64.237 63.200 0.021 0.000 0.926 205 S HN 0.093 nan 8.310 nan 0.000 0.539 206 S N 2.412 118.107 115.700 -0.008 0.000 2.894 206 S HA 0.022 4.489 4.470 -0.005 0.000 0.231 206 S C -0.271 174.300 174.600 -0.049 0.000 0.971 206 S CA 0.286 58.471 58.200 -0.025 0.000 1.005 206 S CB -0.503 62.681 63.200 -0.027 0.000 0.799 206 S HN 0.556 nan 8.310 nan 0.000 0.527 207 D N 1.809 122.184 120.400 -0.043 0.000 2.505 207 D HA 0.201 4.838 4.640 -0.005 0.000 0.242 207 D C -0.491 175.745 176.300 -0.107 0.000 1.136 207 D CA -0.223 53.732 54.000 -0.076 0.000 0.954 207 D CB 0.915 41.689 40.800 -0.043 0.000 1.002 207 D HN 0.156 nan 8.370 nan 0.000 0.512 208 L N 2.185 123.295 121.223 -0.189 0.000 2.968 208 L HA 0.169 4.506 4.340 -0.005 0.000 0.235 208 L C 0.136 176.626 176.870 -0.633 0.000 1.323 208 L CA -0.005 54.620 54.840 -0.358 0.000 1.159 208 L CB -0.215 41.687 42.059 -0.260 0.000 1.523 208 L HN 0.125 nan 8.230 nan 0.000 0.468 209 L N 1.446 122.400 121.223 -0.448 0.000 2.335 209 L HA 0.380 4.718 4.340 -0.005 0.000 0.268 209 L C -0.336 176.421 176.870 -0.188 0.000 1.037 209 L CA -0.078 54.522 54.840 -0.400 0.000 0.895 209 L CB 0.151 41.989 42.059 -0.369 0.000 1.266 209 L HN 0.267 nan 8.230 nan 0.000 0.439 210 F N 0.378 120.353 119.950 0.041 0.000 2.802 210 F HA 0.378 4.902 4.527 -0.005 0.000 0.346 210 F C 0.959 176.784 175.800 0.042 0.000 1.229 210 F CA -0.737 57.281 58.000 0.029 0.000 1.142 210 F CB -0.897 38.174 39.000 0.119 0.000 1.146 210 F HN 0.255 nan 8.300 nan 0.000 0.510 211 S N 1.084 116.984 115.700 0.334 0.000 2.954 211 S HA 0.003 4.470 4.470 -0.005 0.000 0.234 211 S C 1.320 176.034 174.600 0.191 0.000 0.978 211 S CA 0.853 59.227 58.200 0.290 0.000 1.045 211 S CB -0.357 62.951 63.200 0.180 0.000 0.807 211 S HN 0.727 nan 8.310 nan 0.000 0.508 212 Q N 0.024 119.902 119.800 0.129 0.000 2.511 212 Q HA 0.171 4.508 4.340 -0.005 0.000 0.236 212 Q C 1.203 177.161 176.000 -0.071 0.000 0.893 212 Q CA 0.062 55.857 55.803 -0.014 0.000 0.947 212 Q CB -0.206 28.442 28.738 -0.150 0.000 1.110 212 Q HN 0.526 nan 8.270 nan 0.000 0.591 213 K N -0.428 119.868 120.400 -0.173 0.000 2.402 213 K HA 0.320 4.637 4.320 -0.005 0.000 0.204 213 K C -0.004 176.550 176.600 -0.077 0.000 1.056 213 K CA -0.156 55.983 56.287 -0.247 0.000 1.069 213 K CB 0.529 32.742 32.500 -0.478 0.000 0.888 213 K HN 0.014 nan 8.250 nan 0.000 0.546 214 F N 1.223 121.187 119.950 0.023 0.000 2.679 214 F HA 0.343 4.868 4.527 -0.005 0.000 0.354 214 F C 1.310 177.125 175.800 0.025 0.000 1.423 214 F CA -0.969 56.989 58.000 -0.070 0.000 1.141 214 F CB 0.916 39.686 39.000 -0.384 0.000 1.168 214 F HN -0.102 nan 8.300 nan 0.000 0.530 215 K N 1.575 122.100 120.400 0.209 0.000 2.020 215 K HA -0.095 4.222 4.320 -0.005 0.000 0.206 215 K C 1.882 178.545 176.600 0.105 0.000 1.038 215 K CA 1.968 58.346 56.287 0.152 0.000 0.947 215 K CB 0.082 32.646 32.500 0.107 0.000 0.744 215 K HN 0.516 nan 8.250 nan 0.000 0.442 216 E N -0.506 119.736 120.200 0.071 0.000 2.065 216 E HA -0.019 4.328 4.350 -0.005 0.000 0.191 216 E C 1.666 178.275 176.600 0.015 0.000 0.960 216 E CA 0.211 56.633 56.400 0.036 0.000 0.824 216 E CB -0.240 29.471 29.700 0.018 0.000 0.793 216 E HN -0.054 nan 8.360 nan 0.000 0.459 217 K N 0.368 120.771 120.400 0.005 0.000 2.362 217 K HA 0.001 4.319 4.320 -0.005 0.000 0.200 217 K C 0.613 177.156 176.600 -0.096 0.000 1.046 217 K CA 0.463 56.727 56.287 -0.039 0.000 0.952 217 K CB 0.131 32.602 32.500 -0.049 0.000 0.753 217 K HN 0.193 nan 8.250 nan 0.000 0.466 218 L N 1.289 122.456 121.223 -0.092 0.000 2.527 218 L HA 0.114 4.451 4.340 -0.005 0.000 0.261 218 L C 0.201 177.011 176.870 -0.101 0.000 1.534 218 L CA 0.105 54.813 54.840 -0.220 0.000 0.757 218 L CB 0.501 42.127 42.059 -0.722 0.000 0.999 218 L HN 0.073 nan 8.230 nan 0.000 0.517 219 E N 0.326 120.524 120.200 -0.004 0.000 2.465 219 E HA 0.061 4.408 4.350 -0.005 0.000 0.195 219 E C 0.296 176.921 176.600 0.041 0.000 1.028 219 E CA -0.402 56.048 56.400 0.082 0.000 0.899 219 E CB 0.364 30.113 29.700 0.082 0.000 1.032 219 E HN 0.383 nan 8.360 nan 0.000 0.468 220 L N 2.541 123.745 121.223 -0.032 0.000 2.480 220 L HA 0.191 4.528 4.340 -0.005 0.000 0.243 220 L C 0.440 177.283 176.870 -0.045 0.000 1.315 220 L CA -0.048 54.749 54.840 -0.072 0.000 1.231 220 L CB -0.435 41.527 42.059 -0.162 0.000 1.444 220 L HN -0.006 nan 8.230 nan 0.000 0.409 221 N N 0.926 119.650 118.700 0.041 0.000 2.409 221 N HA -0.027 4.710 4.740 -0.005 0.000 0.179 221 N C -0.057 175.472 175.510 0.032 0.000 1.032 221 N CA 0.566 53.674 53.050 0.098 0.000 0.898 221 N CB 0.049 38.628 38.487 0.154 0.000 0.971 221 N HN 0.589 nan 8.380 nan 0.000 0.441 222 N N 1.740 120.434 118.700 -0.010 0.000 3.250 222 N HA 0.042 4.779 4.740 -0.005 0.000 0.307 222 N C -0.358 175.103 175.510 -0.082 0.000 1.355 222 N CA 0.267 53.298 53.050 -0.032 0.000 1.192 222 N CB 0.475 38.946 38.487 -0.026 0.000 1.478 222 N HN -0.015 nan 8.380 nan 0.000 0.543 223 K N 0.920 121.258 120.400 -0.104 0.000 2.536 223 K HA 0.063 4.380 4.320 -0.005 0.000 0.335 223 K C -0.955 175.561 176.600 -0.140 0.000 1.390 223 K CA -0.150 56.025 56.287 -0.187 0.000 1.083 223 K CB 0.335 32.615 32.500 -0.367 0.000 1.416 223 K HN 0.004 nan 8.250 nan 0.000 0.509 224 S N 3.351 119.025 115.700 -0.043 0.000 2.643 224 S HA -0.010 4.457 4.470 -0.005 0.000 0.310 224 S C 0.874 175.562 174.600 0.146 0.000 1.253 224 S CA 0.336 58.558 58.200 0.035 0.000 1.047 224 S CB 0.035 63.253 63.200 0.029 0.000 0.767 224 S HN 0.386 nan 8.310 nan 0.000 0.498 225 I N 2.966 123.655 120.570 0.199 0.000 2.395 225 I HA 0.214 4.382 4.170 -0.005 0.000 0.282 225 I C 0.577 176.706 176.117 0.021 0.000 1.107 225 I CA -0.122 61.380 61.300 0.337 0.000 1.210 225 I CB 0.493 38.633 38.000 0.233 0.000 1.456 225 I HN 0.595 nan 8.210 nan 0.000 0.504 226 D N 3.524 123.922 120.400 -0.004 0.000 3.074 226 D HA 0.285 4.922 4.640 -0.005 0.000 0.227 226 D C 1.343 177.511 176.300 -0.220 0.000 1.553 226 D CA 0.683 54.601 54.000 -0.136 0.000 1.347 226 D CB 0.557 41.308 40.800 -0.082 0.000 1.021 226 D HN 0.276 nan 8.370 nan 0.000 0.260 227 I N -0.155 120.330 120.570 -0.142 0.000 4.607 227 I HA 0.100 4.268 4.170 -0.005 0.000 0.324 227 I C 1.219 177.301 176.117 -0.059 0.000 1.279 227 I CA -0.043 61.162 61.300 -0.157 0.000 1.286 227 I CB 0.137 38.047 38.000 -0.149 0.000 1.265 227 I HN -0.059 nan 8.210 nan 0.000 0.446 228 N N 2.273 120.985 118.700 0.021 0.000 2.073 228 N HA -0.273 4.464 4.740 -0.005 0.000 0.199 228 N C 1.358 176.962 175.510 0.156 0.000 1.023 228 N CA 2.556 55.660 53.050 0.090 0.000 0.880 228 N CB -0.286 38.267 38.487 0.110 0.000 1.052 228 N HN 0.604 nan 8.380 nan 0.000 0.449 229 F N -2.295 117.633 119.950 -0.037 0.000 2.798 229 F HA 0.484 5.008 4.527 -0.005 0.000 0.328 229 F C 1.324 177.144 175.800 0.032 0.000 1.098 229 F CA -0.555 57.441 58.000 -0.007 0.000 1.172 229 F CB -0.197 38.802 39.000 -0.002 0.000 1.072 229 F HN -0.099 nan 8.300 nan 0.000 0.555 230 I N 1.727 121.878 120.570 -0.698 0.000 2.335 230 I HA -0.271 3.896 4.170 -0.005 0.000 0.251 230 I C 1.948 177.947 176.117 -0.198 0.000 1.129 230 I CA 1.596 62.532 61.300 -0.607 0.000 1.402 230 I CB -0.115 37.497 38.000 -0.647 0.000 1.069 230 I HN 0.215 nan 8.210 nan 0.000 0.424 231 K N 0.480 120.792 120.400 -0.146 0.000 1.978 231 K HA -0.295 4.023 4.320 -0.005 0.000 0.214 231 K C 1.844 178.439 176.600 -0.008 0.000 1.049 231 K CA 1.913 58.164 56.287 -0.060 0.000 0.939 231 K CB -0.483 31.991 32.500 -0.043 0.000 0.721 231 K HN 0.189 nan 8.250 nan 0.000 0.441 232 E N 1.539 121.748 120.200 0.015 0.000 2.241 232 E HA -0.250 4.097 4.350 -0.005 0.000 0.244 232 E C 0.095 176.718 176.600 0.039 0.000 1.070 232 E CA 1.925 58.357 56.400 0.053 0.000 0.998 232 E CB -0.191 29.589 29.700 0.134 0.000 0.879 232 E HN 0.251 nan 8.360 nan 0.000 0.501 233 N N 0.676 119.396 118.700 0.033 0.000 3.170 233 N HA 0.108 4.846 4.740 -0.005 0.000 0.305 233 N C 0.920 176.416 175.510 -0.024 0.000 1.499 233 N CA 0.239 53.274 53.050 -0.025 0.000 1.110 233 N CB 0.357 38.787 38.487 -0.096 0.000 1.390 233 N HN 0.362 nan 8.380 nan 0.000 0.508 234 L N -0.969 120.282 121.223 0.046 0.000 2.081 234 L HA -0.156 4.181 4.340 -0.005 0.000 0.212 234 L C 2.120 179.003 176.870 0.022 0.000 1.080 234 L CA 1.707 56.602 54.840 0.092 0.000 0.754 234 L CB -1.397 40.678 42.059 0.026 0.000 0.893 234 L HN 0.118 nan 8.230 nan 0.000 0.433 235 T N -3.116 111.403 114.554 -0.059 0.000 2.833 235 T HA -0.207 4.140 4.350 -0.005 0.000 0.269 235 T C 1.760 176.255 174.700 -0.341 0.000 1.054 235 T CA 1.350 63.343 62.100 -0.178 0.000 1.135 235 T CB -0.449 68.353 68.868 -0.111 0.000 0.869 235 T HN 0.598 nan 8.240 nan 0.000 0.466 236 E N 0.257 120.352 120.200 -0.175 0.000 2.106 236 E HA -0.066 4.281 4.350 -0.005 0.000 0.192 236 E C 0.907 177.436 176.600 -0.118 0.000 0.984 236 E CA 0.798 57.166 56.400 -0.054 0.000 0.806 236 E CB -0.143 29.354 29.700 -0.338 0.000 0.750 236 E HN 0.619 nan 8.360 nan 0.000 0.458 237 F N 1.063 121.070 119.950 0.096 0.000 2.795 237 F HA 0.083 4.607 4.527 -0.005 0.000 0.303 237 F C 2.058 177.921 175.800 0.105 0.000 1.186 237 F CA 0.422 58.504 58.000 0.137 0.000 1.415 237 F CB 0.028 39.054 39.000 0.044 0.000 1.106 237 F HN 0.044 nan 8.300 nan 0.000 0.558 238 Q N -1.153 118.699 119.800 0.087 0.000 2.388 238 Q HA -0.014 4.323 4.340 -0.005 0.000 0.204 238 Q C 1.747 177.790 176.000 0.071 0.000 0.946 238 Q CA 0.307 56.133 55.803 0.037 0.000 0.880 238 Q CB -0.144 28.497 28.738 -0.161 0.000 0.997 238 Q HN 0.394 nan 8.270 nan 0.000 0.552 239 H N 0.313 119.458 119.070 0.125 0.000 2.550 239 H HA -0.086 4.467 4.556 -0.005 0.000 0.292 239 H C 1.453 176.838 175.328 0.096 0.000 1.072 239 H CA 1.276 57.383 56.048 0.098 0.000 1.217 239 H CB 0.027 29.832 29.762 0.071 0.000 1.355 239 H HN 0.310 nan 8.280 nan 0.000 0.586 240 A N 0.276 123.236 122.820 0.233 0.000 1.938 240 A HA 0.006 4.323 4.320 -0.005 0.000 0.207 240 A C 1.983 179.696 177.584 0.215 0.000 1.292 240 A CA 0.012 52.150 52.037 0.167 0.000 0.700 240 A CB -0.722 18.406 19.000 0.213 0.000 0.947 240 A HN 0.239 nan 8.150 nan 0.000 0.476 241 F N 2.053 122.109 119.950 0.178 0.000 2.373 241 F HA -0.124 4.400 4.527 -0.005 0.000 0.300 241 F C 2.176 178.114 175.800 0.230 0.000 1.080 241 F CA 1.270 59.401 58.000 0.218 0.000 1.417 241 F CB -0.037 39.086 39.000 0.205 0.000 1.070 241 F HN 0.197 nan 8.300 nan 0.000 0.546 242 S N 0.835 116.640 115.700 0.175 0.000 2.326 242 S HA -0.113 4.354 4.470 -0.005 0.000 0.211 242 S C 1.966 176.650 174.600 0.140 0.000 1.031 242 S CA 1.307 59.576 58.200 0.115 0.000 0.985 242 S CB -0.834 62.443 63.200 0.129 0.000 0.961 242 S HN 0.344 nan 8.310 nan 0.000 0.436 243 L N 1.509 122.809 121.223 0.128 0.000 2.349 243 L HA -0.121 4.216 4.340 -0.005 0.000 0.220 243 L C 2.545 179.523 176.870 0.179 0.000 1.130 243 L CA 0.799 55.733 54.840 0.156 0.000 0.791 243 L CB -0.715 41.369 42.059 0.042 0.000 0.918 243 L HN 0.341 nan 8.230 nan 0.000 0.444 244 A N -0.077 122.804 122.820 0.101 0.000 1.872 244 A HA -0.195 4.122 4.320 -0.005 0.000 0.214 244 A C 2.123 179.795 177.584 0.147 0.000 1.187 244 A CA 1.065 53.149 52.037 0.078 0.000 0.614 244 A CB -0.638 18.378 19.000 0.026 0.000 0.826 244 A HN 0.354 nan 8.150 nan 0.000 0.442 245 F N 2.120 122.028 119.950 -0.070 0.000 2.113 245 F HA -0.186 4.338 4.527 -0.005 0.000 0.297 245 F C 2.793 178.776 175.800 0.305 0.000 1.103 245 F CA 2.051 60.096 58.000 0.075 0.000 1.248 245 F CB -0.449 38.490 39.000 -0.100 0.000 0.999 245 F HN 0.311 nan 8.300 nan 0.000 0.475 246 S N -0.841 115.193 115.700 0.557 0.000 2.400 246 S HA -0.288 4.179 4.470 -0.005 0.000 0.232 246 S C 1.928 176.741 174.600 0.354 0.000 1.025 246 S CA 1.509 59.975 58.200 0.444 0.000 0.993 246 S CB -1.372 62.012 63.200 0.306 0.000 0.808 246 S HN 0.502 nan 8.310 nan 0.000 0.478 247 Y N -0.163 120.258 120.300 0.201 0.000 2.420 247 Y HA 0.193 4.740 4.550 -0.005 0.000 0.292 247 Y C 2.234 178.220 175.900 0.143 0.000 1.119 247 Y CA 0.385 58.602 58.100 0.195 0.000 1.229 247 Y CB -0.523 37.962 38.460 0.043 0.000 1.026 247 Y HN 0.418 nan 8.280 nan 0.000 0.554 248 Y N -1.616 118.706 120.300 0.036 0.000 2.457 248 Y HA -0.081 4.466 4.550 -0.005 0.000 0.292 248 Y C 0.994 176.592 175.900 -0.503 0.000 1.125 248 Y CA 1.333 59.267 58.100 -0.277 0.000 1.254 248 Y CB -0.225 37.904 38.460 -0.552 0.000 1.012 248 Y HN 0.043 nan 8.280 nan 0.000 0.555 249 F N -0.609 119.294 119.950 -0.077 0.000 2.724 249 F HA 0.430 4.954 4.527 -0.005 0.000 0.306 249 F C 1.479 177.229 175.800 -0.082 0.000 1.100 249 F CA -0.037 57.883 58.000 -0.134 0.000 1.255 249 F CB -0.439 38.441 39.000 -0.201 0.000 1.072 249 F HN -0.075 nan 8.300 nan 0.000 0.589 250 A N 2.586 125.462 122.820 0.093 0.000 2.586 250 A HA 0.020 4.337 4.320 -0.005 0.000 0.231 250 A C -1.221 176.281 177.584 -0.137 0.000 1.055 250 A CA -0.588 51.411 52.037 -0.063 0.000 0.756 250 A CB -0.444 18.366 19.000 -0.316 0.000 0.988 250 A HN 0.124 nan 8.150 nan 0.000 0.509 251 P HA -0.075 nan 4.420 nan 0.000 0.237 251 P C 0.122 177.322 177.300 -0.167 0.000 1.178 251 P CA 1.364 64.395 63.100 -0.115 0.000 0.766 251 P CB 0.242 31.900 31.700 -0.070 0.000 0.876 252 D N -0.004 120.216 120.400 -0.301 0.000 3.105 252 D HA -0.057 4.580 4.640 -0.005 0.000 0.291 252 D C 0.376 176.543 176.300 -0.221 0.000 1.218 252 D CA 0.433 54.272 54.000 -0.267 0.000 1.029 252 D CB -1.271 39.355 40.800 -0.290 0.000 1.207 252 D HN 0.247 nan 8.370 nan 0.000 0.437 253 H N 0.930 119.908 119.070 -0.153 0.000 2.872 253 H HA 0.499 5.052 4.556 -0.005 0.000 0.273 253 H C 1.123 176.379 175.328 -0.120 0.000 1.205 253 H CA -0.692 55.266 56.048 -0.152 0.000 1.342 253 H CB 0.839 30.447 29.762 -0.255 0.000 1.469 253 H HN 0.036 nan 8.280 nan 0.000 0.487 254 R N 2.003 122.527 120.500 0.041 0.000 2.191 254 R HA 0.003 4.340 4.340 -0.005 0.000 0.196 254 R C 0.711 177.050 176.300 0.065 0.000 0.991 254 R CA 1.087 57.177 56.100 -0.016 0.000 1.075 254 R CB -1.137 29.079 30.300 -0.140 0.000 1.040 254 R HN 0.558 nan 8.270 nan 0.000 0.526 255 T N -0.383 114.198 114.554 0.045 0.000 3.067 255 T HA 0.110 4.457 4.350 -0.005 0.000 0.261 255 T C 1.924 176.669 174.700 0.074 0.000 1.110 255 T CA 0.526 62.638 62.100 0.019 0.000 1.113 255 T CB -0.246 68.607 68.868 -0.025 0.000 0.917 255 T HN -0.055 nan 8.240 nan 0.000 0.499 256 V N 1.043 121.037 119.914 0.135 0.000 2.867 256 V HA 0.048 4.165 4.120 -0.005 0.000 0.260 256 V C 1.917 178.113 176.094 0.170 0.000 1.099 256 V CA 1.072 63.458 62.300 0.143 0.000 1.122 256 V CB -0.646 31.296 31.823 0.198 0.000 0.708 256 V HN 0.446 nan 8.190 nan 0.000 0.490 257 L N -0.649 120.708 121.223 0.224 0.000 2.769 257 L HA 0.323 4.660 4.340 -0.005 0.000 0.240 257 L C 1.442 178.456 176.870 0.241 0.000 1.163 257 L CA 0.758 55.733 54.840 0.225 0.000 0.962 257 L CB 0.139 42.384 42.059 0.311 0.000 1.258 257 L HN 0.281 nan 8.230 nan 0.000 0.513 258 E N -1.726 118.533 120.200 0.099 0.000 2.572 258 E HA 0.052 4.400 4.350 -0.005 0.000 0.220 258 E C 1.086 177.635 176.600 -0.084 0.000 0.945 258 E CA 0.163 56.479 56.400 -0.139 0.000 1.070 258 E CB 0.600 30.018 29.700 -0.471 0.000 1.090 258 E HN 0.439 nan 8.360 nan 0.000 0.506 259 L N -0.701 120.544 121.223 0.036 0.000 2.777 259 L HA 0.218 4.555 4.340 -0.005 0.000 0.172 259 L C 1.407 178.351 176.870 0.123 0.000 1.179 259 L CA 0.577 55.458 54.840 0.069 0.000 0.859 259 L CB -0.389 41.742 42.059 0.120 0.000 1.269 259 L HN 0.035 nan 8.230 nan 0.000 0.511 260 Y N 0.852 121.144 120.300 -0.014 0.000 2.483 260 Y HA 0.250 4.797 4.550 -0.005 0.000 0.291 260 Y C 0.740 176.630 175.900 -0.017 0.000 1.143 260 Y CA 0.473 58.558 58.100 -0.025 0.000 1.289 260 Y CB -0.279 38.156 38.460 -0.042 0.000 0.983 260 Y HN 0.244 nan 8.280 nan 0.000 0.556 261 A N 0.149 123.050 122.820 0.135 0.000 2.411 261 A HA 0.402 4.719 4.320 -0.005 0.000 0.285 261 A C -1.944 175.707 177.584 0.112 0.000 1.129 261 A CA -1.193 50.909 52.037 0.109 0.000 0.736 261 A CB 0.921 19.990 19.000 0.115 0.000 1.186 261 A HN -0.025 nan 8.150 nan 0.000 0.445 262 P HA -0.076 nan 4.420 nan 0.000 0.222 262 P C 0.203 177.581 177.300 0.129 0.000 1.153 262 P CA 1.167 64.313 63.100 0.078 0.000 0.798 262 P CB 0.687 32.413 31.700 0.043 0.000 0.796 263 D N -1.535 118.949 120.400 0.141 0.000 2.716 263 D HA 0.076 4.713 4.640 -0.005 0.000 0.273 263 D C 1.959 178.371 176.300 0.187 0.000 1.024 263 D CA 0.265 54.355 54.000 0.151 0.000 0.944 263 D CB 0.031 40.887 40.800 0.094 0.000 1.186 263 D HN -0.203 nan 8.370 nan 0.000 0.485 264 M N 0.766 120.472 119.600 0.177 0.000 2.255 264 M HA -0.168 4.309 4.480 -0.005 0.000 0.259 264 M C 2.046 178.459 176.300 0.188 0.000 1.071 264 M CA 0.847 56.269 55.300 0.202 0.000 1.074 264 M CB -1.113 31.589 32.600 0.169 0.000 1.384 264 M HN 0.112 nan 8.290 nan 0.000 0.415 265 F N 1.381 121.387 119.950 0.094 0.000 2.075 265 F HA -0.226 4.299 4.527 -0.005 0.000 0.297 265 F C 2.248 178.066 175.800 0.029 0.000 1.113 265 F CA 2.149 60.209 58.000 0.100 0.000 1.218 265 F CB -0.418 38.651 39.000 0.115 0.000 0.984 265 F HN 0.110 nan 8.300 nan 0.000 0.472 266 E N -0.518 119.739 120.200 0.095 0.000 2.118 266 E HA -0.258 4.090 4.350 -0.005 0.000 0.195 266 E C 2.060 178.601 176.600 -0.098 0.000 0.992 266 E CA 1.549 57.929 56.400 -0.033 0.000 0.804 266 E CB -0.799 28.991 29.700 0.151 0.000 0.741 266 E HN 0.601 nan 8.360 nan 0.000 0.458 267 Y N 0.174 120.379 120.300 -0.159 0.000 2.089 267 Y HA -0.201 4.346 4.550 -0.005 0.000 0.282 267 Y C 1.973 177.689 175.900 -0.308 0.000 1.139 267 Y CA 1.723 59.735 58.100 -0.146 0.000 1.123 267 Y CB -0.467 37.978 38.460 -0.025 0.000 0.980 267 Y HN 0.061 nan 8.280 nan 0.000 0.493 268 M N 0.360 119.662 119.600 -0.496 0.000 2.080 268 M HA -0.263 4.214 4.480 -0.005 0.000 0.260 268 M C 2.123 177.706 176.300 -1.196 0.000 1.068 268 M CA 1.628 56.360 55.300 -0.947 0.000 1.109 268 M CB -1.690 30.184 32.600 -1.210 0.000 1.342 268 M HN 0.407 nan 8.290 nan 0.000 0.405 269 N N 0.858 118.871 118.700 -1.145 0.000 2.043 269 N HA -0.215 4.522 4.740 -0.005 0.000 0.193 269 N C 1.688 176.897 175.510 -0.502 0.000 1.037 269 N CA 1.773 54.328 53.050 -0.825 0.000 0.851 269 N CB -0.074 37.953 38.487 -0.765 0.000 1.027 269 N HN 0.197 nan 8.380 nan 0.000 0.422 270 K N 1.030 121.198 120.400 -0.386 0.000 2.074 270 K HA -0.043 4.274 4.320 -0.005 0.000 0.209 270 K C 2.275 178.667 176.600 -0.348 0.000 1.048 270 K CA 0.940 57.076 56.287 -0.251 0.000 0.926 270 K CB -0.386 32.039 32.500 -0.126 0.000 0.713 270 K HN 0.218 nan 8.250 nan 0.000 0.444 271 L N 0.308 121.189 121.223 -0.569 0.000 1.994 271 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 271 L C 2.646 179.057 176.870 -0.765 0.000 1.071 271 L CA 1.923 56.279 54.840 -0.807 0.000 0.745 271 L CB -0.529 40.784 42.059 -1.243 0.000 0.892 271 L HN 0.431 nan 8.230 nan 0.000 0.431 272 E N 0.422 120.237 120.200 -0.641 0.000 2.153 272 E HA -0.235 4.113 4.350 -0.005 0.000 0.194 272 E C 2.118 178.639 176.600 -0.133 0.000 0.988 272 E CA 0.936 57.186 56.400 -0.251 0.000 0.811 272 E CB 0.159 29.801 29.700 -0.096 0.000 0.746 272 E HN 0.346 nan 8.360 nan 0.000 0.466 273 K N -1.127 119.165 120.400 -0.180 0.000 2.077 273 K HA -0.193 4.125 4.320 -0.005 0.000 0.213 273 K C 1.522 178.089 176.600 -0.055 0.000 1.051 273 K CA 1.512 57.741 56.287 -0.097 0.000 0.929 273 K CB -0.100 32.336 32.500 -0.108 0.000 0.715 273 K HN 0.333 nan 8.250 nan 0.000 0.451 274 G N -2.079 106.675 108.800 -0.077 0.000 4.616 274 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.214 274 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.214 274 G C 0.835 175.722 174.900 -0.022 0.000 0.653 274 G CA 0.148 45.235 45.100 -0.021 0.000 0.816 274 G HN 0.337 nan 8.290 nan 0.000 0.601 275 G N 0.598 109.332 108.800 -0.111 0.000 2.470 275 G HA2 -0.040 3.918 3.960 -0.005 0.000 0.220 275 G HA3 -0.040 3.918 3.960 -0.005 0.000 0.220 275 G C 1.346 176.278 174.900 0.053 0.000 1.121 275 G CA 0.873 45.910 45.100 -0.105 0.000 0.766 275 G HN 0.436 nan 8.290 nan 0.000 0.553 276 F N -0.132 119.821 119.950 0.004 0.000 2.512 276 F HA 0.146 4.670 4.527 -0.005 0.000 0.296 276 F C 2.536 178.347 175.800 0.018 0.000 1.110 276 F CA 0.490 58.508 58.000 0.030 0.000 1.446 276 F CB 0.355 39.394 39.000 0.065 0.000 1.092 276 F HN 0.223 nan 8.300 nan 0.000 0.554 277 E N 0.909 121.226 120.200 0.194 0.000 2.285 277 E HA -0.122 4.226 4.350 -0.005 0.000 0.194 277 E C 1.738 178.384 176.600 0.076 0.000 0.997 277 E CA 0.428 56.893 56.400 0.108 0.000 0.845 277 E CB 0.243 29.988 29.700 0.075 0.000 0.782 277 E HN 0.349 nan 8.360 nan 0.000 0.491 278 K N 0.764 121.212 120.400 0.080 0.000 1.975 278 K HA -0.156 4.161 4.320 -0.005 0.000 0.224 278 K C 1.997 178.623 176.600 0.044 0.000 1.038 278 K CA 1.583 57.901 56.287 0.051 0.000 1.009 278 K CB -0.357 32.171 32.500 0.047 0.000 0.750 278 K HN 0.165 nan 8.250 nan 0.000 0.445 279 I N 1.252 121.854 120.570 0.053 0.000 2.479 279 I HA -0.213 3.954 4.170 -0.005 0.000 0.258 279 I C 2.214 178.336 176.117 0.008 0.000 1.165 279 I CA 1.305 62.619 61.300 0.023 0.000 1.422 279 I CB -1.608 36.405 38.000 0.022 0.000 1.087 279 I HN 0.191 nan 8.210 nan 0.000 0.441 280 S N -0.129 115.587 115.700 0.027 0.000 2.660 280 S HA -0.032 4.435 4.470 -0.005 0.000 0.223 280 S C 1.507 176.110 174.600 0.006 0.000 0.963 280 S CA 0.552 58.758 58.200 0.010 0.000 0.932 280 S CB -0.032 63.185 63.200 0.029 0.000 0.775 280 S HN 0.421 nan 8.310 nan 0.000 0.531 281 E N -0.079 120.125 120.200 0.007 0.000 2.505 281 E HA 0.103 4.451 4.350 -0.005 0.000 0.212 281 E C 1.599 178.195 176.600 -0.006 0.000 0.825 281 E CA 0.701 57.102 56.400 0.001 0.000 1.333 281 E CB 0.179 29.884 29.700 0.008 0.000 1.319 281 E HN 0.562 nan 8.360 nan 0.000 0.658 282 S N 0.092 115.789 115.700 -0.006 0.000 2.603 282 S HA 0.049 4.516 4.470 -0.005 0.000 0.220 282 S C 1.603 176.190 174.600 -0.021 0.000 0.967 282 S CA 0.347 58.539 58.200 -0.012 0.000 0.920 282 S CB 0.142 63.336 63.200 -0.010 0.000 0.773 282 S HN -0.011 nan 8.310 nan 0.000 0.529 283 L N 0.521 121.729 121.223 -0.024 0.000 2.526 283 L HA 0.470 4.807 4.340 -0.005 0.000 0.210 283 L C 2.265 179.116 176.870 -0.032 0.000 1.048 283 L CA 0.801 55.620 54.840 -0.035 0.000 0.852 283 L CB -0.516 41.516 42.059 -0.045 0.000 1.128 283 L HN 0.191 nan 8.230 nan 0.000 0.482 284 K N 1.118 121.502 120.400 -0.026 0.000 2.063 284 K HA -0.200 4.118 4.320 -0.005 0.000 0.208 284 K C 2.004 178.589 176.600 -0.024 0.000 1.048 284 K CA 1.826 58.098 56.287 -0.024 0.000 0.928 284 K CB -0.059 32.431 32.500 -0.016 0.000 0.713 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 K N 0.005 120.392 120.400 -0.022 0.000 2.025 285 K HA -0.169 4.149 4.320 -0.005 0.000 0.207 285 K C 1.847 178.431 176.600 -0.026 0.000 1.049 285 K CA 1.756 58.029 56.287 -0.022 0.000 0.933 285 K CB -0.328 32.161 32.500 -0.018 0.000 0.714 285 K HN 0.217 nan 8.250 nan 0.000 0.438 286 E N 0.888 121.071 120.200 -0.028 0.000 2.512 286 E HA -0.007 4.340 4.350 -0.005 0.000 0.195 286 E C 1.567 178.146 176.600 -0.034 0.000 1.083 286 E CA 0.238 56.620 56.400 -0.030 0.000 0.873 286 E CB -0.082 29.599 29.700 -0.031 0.000 0.897 286 E HN 0.547 nan 8.360 nan 0.000 0.514 287 G N 0.027 108.806 108.800 -0.034 0.000 2.408 287 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.215 287 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.215 287 G C 1.442 176.320 174.900 -0.038 0.000 1.156 287 G CA 0.910 45.988 45.100 -0.037 0.000 0.793 287 G HN 0.257 nan 8.290 nan 0.000 0.535 288 V N -1.094 118.798 119.914 -0.038 0.000 2.326 288 V HA 0.122 4.239 4.120 -0.005 0.000 0.237 288 V C 2.185 178.254 176.094 -0.041 0.000 1.044 288 V CA 1.442 63.716 62.300 -0.043 0.000 1.035 288 V CB -1.226 30.571 31.823 -0.045 0.000 0.675 288 V HN 0.305 nan 8.190 nan 0.000 0.470 289 E N 0.927 121.106 120.200 -0.036 0.000 2.301 289 E HA -0.283 4.064 4.350 -0.005 0.000 0.202 289 E C 1.893 178.475 176.600 -0.030 0.000 1.017 289 E CA 1.867 58.248 56.400 -0.031 0.000 0.831 289 E CB -0.168 29.516 29.700 -0.027 0.000 0.742 289 E HN 0.717 nan 8.360 nan 0.000 0.491 290 K N 1.082 121.462 120.400 -0.033 0.000 2.027 290 K HA -0.089 4.228 4.320 -0.005 0.000 0.215 290 K C 0.541 177.122 176.600 -0.032 0.000 1.027 290 K CA 0.523 56.791 56.287 -0.032 0.000 0.967 290 K CB -0.022 32.458 32.500 -0.034 0.000 0.867 290 K HN -0.144 nan 8.250 nan 0.000 0.449 291 D N 1.426 121.804 120.400 -0.036 0.000 2.346 291 D HA 0.043 4.680 4.640 -0.005 0.000 0.267 291 D C -0.254 176.020 176.300 -0.044 0.000 1.320 291 D CA 0.425 54.402 54.000 -0.038 0.000 0.951 291 D CB 0.315 41.092 40.800 -0.039 0.000 1.079 291 D HN 0.194 nan 8.370 nan 0.000 0.509 292 R N 2.215 122.690 120.500 -0.041 0.000 3.145 292 R HA 0.515 4.852 4.340 -0.005 0.000 0.253 292 R C -0.630 175.646 176.300 -0.040 0.000 1.289 292 R CA -0.726 55.345 56.100 -0.047 0.000 1.030 292 R CB 0.478 30.754 30.300 -0.040 0.000 1.387 292 R HN 0.395 nan 8.270 nan 0.000 0.466 293 I N 0.500 121.051 120.570 -0.032 0.000 2.359 293 I HA 0.317 4.484 4.170 -0.005 0.000 0.284 293 I C -0.243 175.886 176.117 0.020 0.000 1.018 293 I CA -0.897 60.397 61.300 -0.010 0.000 1.173 293 I CB 1.139 39.133 38.000 -0.009 0.000 1.326 293 I HN 0.196 nan 8.210 nan 0.000 0.462 294 D N 5.633 126.038 120.400 0.007 0.000 2.658 294 D HA 0.024 4.661 4.640 -0.005 0.000 0.230 294 D C 0.854 177.167 176.300 0.021 0.000 1.118 294 D CA 0.621 54.627 54.000 0.010 0.000 0.848 294 D CB 1.113 41.915 40.800 0.003 0.000 1.160 294 D HN 0.611 nan 8.370 nan 0.000 0.497 295 V N 1.583 121.511 119.914 0.023 0.000 3.544 295 V HA 0.126 4.243 4.120 -0.005 0.000 0.298 295 V C 0.685 176.780 176.094 0.003 0.000 1.580 295 V CA -0.288 62.020 62.300 0.013 0.000 1.122 295 V CB -1.279 30.571 31.823 0.046 0.000 0.951 295 V HN 0.659 nan 8.190 nan 0.000 0.448 296 L N -0.066 121.164 121.223 0.011 0.000 3.828 296 L HA -0.214 4.124 4.340 -0.005 0.000 0.562 296 L C 0.290 177.170 176.870 0.018 0.000 1.083 296 L CA 0.937 55.786 54.840 0.015 0.000 0.849 296 L CB -2.046 40.027 42.059 0.022 0.000 1.134 296 L HN 0.487 nan 8.230 nan 0.000 0.757 297 K N 2.746 123.153 120.400 0.011 0.000 2.525 297 K HA 0.742 5.059 4.320 -0.005 0.000 0.262 297 K C 1.109 177.716 176.600 0.012 0.000 1.049 297 K CA -0.261 56.032 56.287 0.010 0.000 0.961 297 K CB 0.054 32.556 32.500 0.003 0.000 1.258 297 K HN 0.767 nan 8.250 nan 0.000 0.501 298 G N 0.634 109.423 108.800 -0.018 0.000 2.907 298 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.242 298 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.242 298 G C 0.398 175.283 174.900 -0.024 0.000 1.448 298 G CA 0.257 45.305 45.100 -0.086 0.000 0.911 298 G HN 0.783 nan 8.290 nan 0.000 0.553 299 E N -0.236 119.914 120.200 -0.084 0.000 2.492 299 E HA -0.151 4.197 4.350 -0.005 0.000 0.204 299 E C 2.141 178.769 176.600 0.046 0.000 1.073 299 E CA 1.236 57.635 56.400 -0.001 0.000 0.887 299 E CB -0.172 29.501 29.700 -0.044 0.000 0.813 299 E HN 0.506 nan 8.360 nan 0.000 0.562 300 K N -0.950 119.474 120.400 0.040 0.000 2.296 300 K HA -0.025 4.292 4.320 -0.005 0.000 0.200 300 K C 1.665 178.314 176.600 0.081 0.000 1.048 300 K CA 0.693 57.006 56.287 0.043 0.000 0.966 300 K CB 0.227 32.742 32.500 0.024 0.000 0.754 300 K HN 0.083 nan 8.250 nan 0.000 0.466 301 A N 0.831 123.735 122.820 0.140 0.000 1.909 301 A HA -0.023 4.294 4.320 -0.005 0.000 0.209 301 A C 1.671 179.442 177.584 0.312 0.000 1.247 301 A CA 0.117 52.282 52.037 0.213 0.000 0.660 301 A CB -0.429 18.702 19.000 0.218 0.000 0.910 301 A HN 0.242 nan 8.150 nan 0.000 0.465 302 L N -0.539 120.962 121.223 0.463 0.000 2.671 302 L HA -0.121 4.216 4.340 -0.005 0.000 0.236 302 L C 1.508 178.417 176.870 0.066 0.000 1.178 302 L CA 1.656 56.716 54.840 0.367 0.000 0.829 302 L CB -0.394 42.008 42.059 0.572 0.000 0.956 302 L HN 0.132 nan 8.230 nan 0.000 0.455 303 K N -0.890 119.556 120.400 0.077 0.000 2.334 303 K HA 0.297 4.614 4.320 -0.005 0.000 0.195 303 K C 1.720 178.320 176.600 -0.000 0.000 1.045 303 K CA 0.916 57.215 56.287 0.020 0.000 1.004 303 K CB 0.342 32.861 32.500 0.031 0.000 0.837 303 K HN 0.432 nan 8.250 nan 0.000 0.510 304 A N -0.023 122.811 122.820 0.023 0.000 2.252 304 A HA 0.039 4.356 4.320 -0.005 0.000 0.213 304 A C 1.993 179.560 177.584 -0.029 0.000 1.188 304 A CA 0.718 52.766 52.037 0.017 0.000 0.863 304 A CB -0.062 18.970 19.000 0.055 0.000 0.893 304 A HN 0.174 nan 8.150 nan 0.000 0.495 305 S N -0.663 114.969 115.700 -0.113 0.000 2.400 305 S HA 0.050 4.517 4.470 -0.005 0.000 0.232 305 S C 1.852 176.241 174.600 -0.351 0.000 1.025 305 S CA 2.173 60.135 58.200 -0.396 0.000 0.993 305 S CB -0.415 62.083 63.200 -1.170 0.000 0.808 305 S HN 1.768 nan 8.310 nan 0.000 0.478 306 G N 0.188 108.848 108.800 -0.233 0.000 2.507 306 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.240 306 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.240 306 G C 0.128 174.905 174.900 -0.205 0.000 1.119 306 G CA 0.508 45.518 45.100 -0.151 0.000 0.664 306 G HN 0.558 nan 8.290 nan 0.000 0.516 307 L N 0.607 121.568 121.223 -0.438 0.000 2.510 307 L HA 0.320 4.657 4.340 -0.005 0.000 0.300 307 L C 1.183 177.894 176.870 -0.265 0.000 1.283 307 L CA 0.573 55.096 54.840 -0.529 0.000 0.834 307 L CB 0.336 41.806 42.059 -0.983 0.000 1.085 307 L HN 0.126 nan 8.230 nan 0.000 0.545 308 V N 4.099 123.945 119.914 -0.114 0.000 2.350 308 V HA 0.169 4.286 4.120 -0.005 0.000 0.276 308 V C -1.384 174.541 176.094 -0.282 0.000 1.028 308 V CA -1.152 61.022 62.300 -0.210 0.000 0.860 308 V CB 1.272 32.876 31.823 -0.365 0.000 0.990 308 V HN 0.701 nan 8.190 nan 0.000 0.453 309 P HA -0.259 nan 4.420 nan 0.000 0.222 309 P C 1.384 178.622 177.300 -0.102 0.000 1.157 309 P CA 1.699 64.748 63.100 -0.085 0.000 0.905 309 P CB 0.291 31.957 31.700 -0.056 0.000 0.792 310 E N -2.278 117.797 120.200 -0.207 0.000 2.204 310 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 310 E C 1.909 178.424 176.600 -0.141 0.000 0.990 310 E CA 0.896 57.200 56.400 -0.160 0.000 0.821 310 E CB -0.463 29.125 29.700 -0.187 0.000 0.750 310 E HN 0.577 nan 8.360 nan 0.000 0.477 311 H N 0.264 119.175 119.070 -0.265 0.000 2.276 311 H HA 0.036 4.590 4.556 -0.004 0.000 0.307 311 H C 2.321 177.173 175.328 -0.794 0.000 1.061 311 H CA 0.525 56.232 56.048 -0.567 0.000 1.336 311 H CB -0.018 29.450 29.762 -0.489 0.000 1.396 311 H HN 0.150 nan 8.280 nan 0.000 0.503 312 A N 1.522 124.115 122.820 -0.378 0.000 1.859 312 A HA -0.285 4.032 4.320 -0.005 0.000 0.218 312 A C 1.972 179.547 177.584 -0.016 0.000 1.209 312 A CA 2.292 54.180 52.037 -0.249 0.000 0.639 312 A CB -0.773 18.057 19.000 -0.283 0.000 0.835 312 A HN 0.433 nan 8.150 nan 0.000 0.450 313 D N -0.330 120.164 120.400 0.157 0.000 2.158 313 D HA -0.152 4.485 4.640 -0.005 0.000 0.197 313 D C 2.217 178.595 176.300 0.132 0.000 0.995 313 D CA 1.573 55.727 54.000 0.258 0.000 0.846 313 D CB -0.256 40.642 40.800 0.162 0.000 0.941 313 D HN 0.478 nan 8.370 nan 0.000 0.456 314 A N 0.436 123.254 122.820 -0.002 0.000 1.902 314 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 314 A C 2.139 179.791 177.584 0.113 0.000 1.181 314 A CA 0.906 52.941 52.037 -0.002 0.000 0.623 314 A CB -1.050 17.881 19.000 -0.114 0.000 0.818 314 A HN 0.222 nan 8.150 nan 0.000 0.443 315 F N -0.137 119.867 119.950 0.090 0.000 2.171 315 F HA -0.155 4.369 4.527 -0.005 0.000 0.300 315 F C 2.304 178.161 175.800 0.095 0.000 1.090 315 F CA 1.245 59.297 58.000 0.088 0.000 1.293 315 F CB -0.069 38.967 39.000 0.059 0.000 1.013 315 F HN 0.163 nan 8.300 nan 0.000 0.486 316 K N 1.190 121.768 120.400 0.298 0.000 2.366 316 K HA -0.261 4.057 4.320 -0.005 0.000 0.202 316 K C 2.027 178.741 176.600 0.189 0.000 1.045 316 K CA 1.261 57.701 56.287 0.255 0.000 0.934 316 K CB -0.105 32.590 32.500 0.325 0.000 0.746 316 K HN 0.216 nan 8.250 nan 0.000 0.470 317 K N 0.294 120.802 120.400 0.180 0.000 2.098 317 K HA -0.067 4.250 4.320 -0.005 0.000 0.203 317 K C 1.862 178.543 176.600 0.134 0.000 1.051 317 K CA 0.740 57.111 56.287 0.139 0.000 0.957 317 K CB 0.052 32.629 32.500 0.128 0.000 0.738 317 K HN 0.001 nan 8.250 nan 0.000 0.447 318 I N 1.901 122.570 120.570 0.165 0.000 2.252 318 I HA -0.195 3.972 4.170 -0.005 0.000 0.245 318 I C 2.462 178.651 176.117 0.121 0.000 1.102 318 I CA 1.327 62.714 61.300 0.144 0.000 1.385 318 I CB -0.604 37.497 38.000 0.169 0.000 1.064 318 I HN 0.162 nan 8.210 nan 0.000 0.414 319 A N 0.773 123.669 122.820 0.127 0.000 1.859 319 A HA -0.265 4.053 4.320 -0.005 0.000 0.217 319 A C 2.501 180.134 177.584 0.081 0.000 1.198 319 A CA 2.023 54.119 52.037 0.098 0.000 0.629 319 A CB -0.727 18.319 19.000 0.076 0.000 0.830 319 A HN 0.329 nan 8.150 nan 0.000 0.446 320 R N -0.867 119.680 120.500 0.078 0.000 2.083 320 R HA -0.191 4.146 4.340 -0.005 0.000 0.237 320 R C 2.410 178.743 176.300 0.055 0.000 1.137 320 R CA 1.702 57.839 56.100 0.062 0.000 0.951 320 R CB -0.390 29.948 30.300 0.064 0.000 0.851 320 R HN 0.838 nan 8.270 nan 0.000 0.434 321 E N 0.801 121.038 120.200 0.062 0.000 2.077 321 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 321 E C 1.492 178.113 176.600 0.036 0.000 0.989 321 E CA 1.065 57.495 56.400 0.049 0.000 0.800 321 E CB 0.102 29.838 29.700 0.060 0.000 0.746 321 E HN 0.279 nan 8.360 nan 0.000 0.452 322 L N 0.420 121.670 121.223 0.046 0.000 2.640 322 L HA 0.169 4.506 4.340 -0.005 0.000 0.230 322 L C 0.435 177.309 176.870 0.006 0.000 1.123 322 L CA -0.103 54.754 54.840 0.027 0.000 0.900 322 L CB -0.283 41.810 42.059 0.057 0.000 1.146 322 L HN 0.179 nan 8.230 nan 0.000 0.484 323 N N 1.530 120.248 118.700 0.031 0.000 2.614 323 N HA -0.195 4.543 4.740 -0.005 0.000 0.276 323 N C -0.402 175.152 175.510 0.075 0.000 1.119 323 N CA 0.659 53.734 53.050 0.041 0.000 0.742 323 N CB -0.177 38.287 38.487 -0.038 0.000 0.900 323 N HN 0.372 nan 8.380 nan 0.000 0.549 324 T N 0.550 115.212 114.554 0.181 0.000 3.395 324 T HA 0.282 4.630 4.350 -0.005 0.000 0.330 324 T C -0.505 174.398 174.700 0.339 0.000 1.076 324 T CA -0.681 61.596 62.100 0.294 0.000 1.070 324 T CB 0.456 69.429 68.868 0.176 0.000 1.119 324 T HN 0.209 nan 8.240 nan 0.000 0.462 325 Y N 3.053 123.510 120.300 0.261 0.000 2.652 325 Y HA 0.470 5.017 4.550 -0.005 0.000 0.344 325 Y C 0.884 176.862 175.900 0.130 0.000 1.254 325 Y CA -0.392 57.806 58.100 0.164 0.000 1.480 325 Y CB 0.382 38.923 38.460 0.135 0.000 1.345 325 Y HN 0.586 nan 8.280 nan 0.000 0.617 326 I N 4.083 124.775 120.570 0.203 0.000 2.499 326 I HA 0.322 4.489 4.170 -0.005 0.000 0.288 326 I C -1.444 174.725 176.117 0.087 0.000 1.048 326 I CA -0.781 60.575 61.300 0.094 0.000 1.062 326 I CB 1.541 39.592 38.000 0.086 0.000 1.238 326 I HN 0.219 nan 8.210 nan 0.000 0.426 327 L N 6.376 127.578 121.223 -0.034 0.000 2.386 327 L HA 0.618 4.955 4.340 -0.005 0.000 0.271 327 L C -0.950 175.871 176.870 -0.081 0.000 0.993 327 L CA -0.194 54.673 54.840 0.046 0.000 0.819 327 L CB 1.547 43.623 42.059 0.028 0.000 1.294 327 L HN 0.264 nan 8.230 nan 0.000 0.414 328 F N 0.577 120.603 119.950 0.128 0.000 2.561 328 F HA 0.670 5.195 4.527 -0.004 0.000 0.321 328 F C 0.793 176.699 175.800 0.176 0.000 1.065 328 F CA -0.909 57.176 58.000 0.141 0.000 0.934 328 F CB 1.525 40.543 39.000 0.030 0.000 1.215 328 F HN 0.319 nan 8.300 nan 0.000 0.471 329 R N 0.838 121.568 120.500 0.384 0.000 2.745 329 R HA 0.401 4.738 4.340 -0.005 0.000 0.251 329 R C -2.465 173.980 176.300 0.242 0.000 1.257 329 R CA -1.424 54.872 56.100 0.327 0.000 1.102 329 R CB -0.170 30.316 30.300 0.310 0.000 1.151 329 R HN 0.255 nan 8.270 nan 0.000 0.571 330 P HA 0.163 nan 4.420 nan 0.000 0.297 330 P C -1.039 176.322 177.300 0.102 0.000 1.319 330 P CA -0.368 62.801 63.100 0.115 0.000 0.810 330 P CB 1.172 32.934 31.700 0.103 0.000 0.947 331 V N 3.502 123.448 119.914 0.053 0.000 2.408 331 V HA 0.145 4.262 4.120 -0.005 0.000 0.267 331 V C 0.850 176.971 176.094 0.047 0.000 1.047 331 V CA -0.599 61.748 62.300 0.079 0.000 0.937 331 V CB 0.110 31.980 31.823 0.078 0.000 0.999 331 V HN 0.562 nan 8.190 nan 0.000 0.472 332 N N 4.501 123.236 118.700 0.058 0.000 2.356 332 N HA -0.045 4.693 4.740 -0.005 0.000 0.252 332 N C 0.971 176.495 175.510 0.023 0.000 1.241 332 N CA 0.234 53.309 53.050 0.042 0.000 0.861 332 N CB 0.771 39.285 38.487 0.045 0.000 1.075 332 N HN 0.543 nan 8.380 nan 0.000 0.461 333 K N 2.814 123.223 120.400 0.017 0.000 2.032 333 K HA -0.067 4.251 4.320 -0.005 0.000 0.209 333 K C 0.660 177.263 176.600 0.004 0.000 1.048 333 K CA 1.174 57.464 56.287 0.005 0.000 0.927 333 K CB -0.244 32.261 32.500 0.008 0.000 0.712 333 K HN 0.472 nan 8.250 nan 0.000 0.441 334 L N 0.133 121.363 121.223 0.012 0.000 3.163 334 L HA 0.074 4.411 4.340 -0.005 0.000 0.261 334 L C 0.857 177.719 176.870 -0.012 0.000 1.313 334 L CA 0.625 55.470 54.840 0.008 0.000 1.111 334 L CB -1.000 41.073 42.059 0.022 0.000 1.511 334 L HN 0.226 nan 8.230 nan 0.000 0.419 335 A N -3.132 119.675 122.820 -0.021 0.000 2.442 335 A HA 0.058 4.376 4.320 -0.005 0.000 0.158 335 A C 1.809 179.375 177.584 -0.031 0.000 1.759 335 A CA 0.449 52.457 52.037 -0.050 0.000 1.304 335 A CB -0.140 18.836 19.000 -0.040 0.000 1.570 335 A HN 0.268 nan 8.150 nan 0.000 0.440 336 T N 1.895 116.442 114.554 -0.011 0.000 2.592 336 T HA -0.242 4.105 4.350 -0.005 0.000 0.267 336 T C 1.736 176.424 174.700 -0.021 0.000 1.060 336 T CA 2.107 64.202 62.100 -0.008 0.000 1.167 336 T CB -0.422 68.430 68.868 -0.027 0.000 0.863 336 T HN 0.522 nan 8.240 nan 0.000 0.431 337 N N 1.171 119.854 118.700 -0.027 0.000 2.207 337 N HA 0.084 4.821 4.740 -0.005 0.000 0.182 337 N C 2.025 177.524 175.510 -0.019 0.000 1.020 337 N CA 0.675 53.709 53.050 -0.026 0.000 0.858 337 N CB -0.463 38.013 38.487 -0.018 0.000 0.991 337 N HN 0.355 nan 8.380 nan 0.000 0.427 338 L N 1.043 122.244 121.223 -0.036 0.000 2.189 338 L HA -0.143 4.194 4.340 -0.005 0.000 0.214 338 L C 2.135 178.987 176.870 -0.031 0.000 1.097 338 L CA 0.902 55.704 54.840 -0.063 0.000 0.764 338 L CB -0.479 41.465 42.059 -0.191 0.000 0.900 338 L HN 0.135 nan 8.230 nan 0.000 0.436 339 I N -0.115 120.443 120.570 -0.020 0.000 2.193 339 I HA -0.257 3.910 4.170 -0.005 0.000 0.240 339 I C 2.690 178.867 176.117 0.101 0.000 1.084 339 I CA 1.170 62.477 61.300 0.012 0.000 1.365 339 I CB -0.258 37.716 38.000 -0.044 0.000 1.064 339 I HN 0.180 nan 8.210 nan 0.000 0.410 340 K N 0.795 121.215 120.400 0.033 0.000 2.103 340 K HA -0.219 4.098 4.320 -0.005 0.000 0.207 340 K C 2.299 178.944 176.600 0.074 0.000 1.048 340 K CA 1.707 58.003 56.287 0.014 0.000 0.930 340 K CB -0.149 32.303 32.500 -0.080 0.000 0.716 340 K HN 0.091 nan 8.250 nan 0.000 0.444 341 S N -1.126 114.603 115.700 0.049 0.000 2.420 341 S HA -0.120 4.347 4.470 -0.005 0.000 0.237 341 S C 1.223 175.859 174.600 0.061 0.000 1.023 341 S CA 1.726 59.950 58.200 0.040 0.000 0.991 341 S CB -0.370 62.847 63.200 0.029 0.000 0.792 341 S HN 0.693 nan 8.310 nan 0.000 0.488 342 G N -0.848 108.033 108.800 0.136 0.000 2.192 342 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.193 342 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.193 342 G C -0.005 174.920 174.900 0.041 0.000 0.999 342 G CA -0.067 45.088 45.100 0.091 0.000 0.659 342 G HN 0.573 nan 8.290 nan 0.000 0.503 343 V N 1.876 121.835 119.914 0.074 0.000 2.585 343 V HA 0.514 4.631 4.120 -0.005 0.000 0.296 343 V C 1.365 177.499 176.094 0.067 0.000 1.035 343 V CA 0.300 62.605 62.300 0.008 0.000 1.084 343 V CB 0.734 32.495 31.823 -0.103 0.000 0.953 343 V HN 1.046 nan 8.190 nan 0.000 0.483 344 A N 4.934 127.763 122.820 0.014 0.000 2.346 344 A HA 0.586 4.904 4.320 -0.005 0.000 0.255 344 A C 0.670 178.258 177.584 0.008 0.000 1.113 344 A CA 0.178 52.245 52.037 0.050 0.000 0.798 344 A CB 0.120 19.109 19.000 -0.019 0.000 1.073 344 A HN 0.986 nan 8.150 nan 0.000 0.502 345 T N -1.131 113.417 114.554 -0.011 0.000 2.918 345 T HA 0.537 4.884 4.350 -0.005 0.000 0.286 345 T C -0.223 174.438 174.700 -0.065 0.000 1.026 345 T CA -0.868 61.190 62.100 -0.071 0.000 1.031 345 T CB 1.104 69.892 68.868 -0.135 0.000 1.046 345 T HN 0.732 nan 8.240 nan 0.000 0.479 346 K N 1.096 121.460 120.400 -0.059 0.000 2.416 346 K HA 0.420 4.737 4.320 -0.005 0.000 0.283 346 K C 0.827 177.397 176.600 -0.050 0.000 1.037 346 K CA -0.285 55.973 56.287 -0.049 0.000 0.995 346 K CB -0.150 32.334 32.500 -0.027 0.000 0.938 346 K HN 0.798 nan 8.250 nan 0.000 0.475 347 G N 3.170 111.932 108.800 -0.064 0.000 3.182 347 G HA2 0.147 4.104 3.960 -0.005 0.000 0.167 347 G HA3 0.147 4.104 3.960 -0.005 0.000 0.167 347 G C 0.547 175.445 174.900 -0.003 0.000 1.537 347 G CA -0.432 44.641 45.100 -0.045 0.000 1.046 347 G HN 0.606 nan 8.290 nan 0.000 0.580 348 L N 0.861 122.060 121.223 -0.039 0.000 2.357 348 L HA 0.105 4.442 4.340 -0.005 0.000 0.211 348 L C 2.696 179.365 176.870 -0.334 0.000 1.075 348 L CA 0.491 55.289 54.840 -0.071 0.000 0.830 348 L CB -0.183 41.882 42.059 0.010 0.000 0.996 348 L HN 0.587 nan 8.230 nan 0.000 0.467 349 N N 0.289 118.771 118.700 -0.363 0.000 2.192 349 N HA -0.120 4.617 4.740 -0.005 0.000 0.188 349 N C 0.513 175.681 175.510 -0.570 0.000 1.013 349 N CA 0.786 53.499 53.050 -0.562 0.000 0.863 349 N CB -0.340 37.839 38.487 -0.513 0.000 0.990 349 N HN 0.115 nan 8.380 nan 0.000 0.430 350 V N 1.623 121.269 119.914 -0.448 0.000 2.427 350 V HA 0.137 4.255 4.120 -0.005 0.000 0.286 350 V C -0.081 175.747 176.094 -0.443 0.000 1.034 350 V CA -0.524 61.560 62.300 -0.360 0.000 0.893 350 V CB 1.373 33.105 31.823 -0.152 0.000 0.982 350 V HN 0.324 nan 8.190 nan 0.000 0.452 351 H N 2.933 121.979 119.070 -0.040 0.000 2.510 351 H HA 0.341 4.896 4.556 -0.002 0.000 0.266 351 H C 0.794 176.097 175.328 -0.042 0.000 1.146 351 H CA 0.147 56.161 56.048 -0.057 0.000 0.993 351 H CB 1.048 30.761 29.762 -0.081 0.000 1.727 351 H HN 0.744 nan 8.280 nan 0.000 0.590 352 G N 0.790 109.609 108.800 0.031 0.000 2.504 352 G HA2 0.290 4.247 3.960 -0.005 0.000 0.288 352 G HA3 0.290 4.247 3.960 -0.005 0.000 0.288 352 G C 0.073 174.993 174.900 0.033 0.000 1.182 352 G CA -0.588 44.527 45.100 0.025 0.000 0.894 352 G HN -0.037 nan 8.290 nan 0.000 0.521 353 K N 0.597 121.021 120.400 0.040 0.000 2.143 353 K HA 0.369 4.686 4.320 -0.005 0.000 0.272 353 K C 0.631 177.272 176.600 0.068 0.000 1.001 353 K CA -0.428 55.892 56.287 0.055 0.000 0.915 353 K CB 1.691 34.230 32.500 0.065 0.000 1.047 353 K HN 0.436 nan 8.250 nan 0.000 0.458 354 S N 0.821 116.562 115.700 0.069 0.000 2.549 354 S HA 0.293 4.760 4.470 -0.005 0.000 0.260 354 S C -0.002 174.659 174.600 0.101 0.000 1.217 354 S CA -0.222 58.020 58.200 0.071 0.000 1.001 354 S CB 0.538 63.772 63.200 0.056 0.000 1.059 354 S HN 0.591 nan 8.310 nan 0.000 0.537 355 S N -0.614 115.144 115.700 0.096 0.000 2.579 355 S HA 0.537 5.004 4.470 -0.005 0.000 0.272 355 S C -2.475 172.201 174.600 0.126 0.000 1.141 355 S CA -0.599 57.684 58.200 0.138 0.000 0.843 355 S CB 1.271 64.496 63.200 0.042 0.000 1.122 355 S HN 0.752 nan 8.310 nan 0.000 0.468 356 D N 2.314 122.872 120.400 0.264 0.000 2.772 356 D HA 0.416 5.053 4.640 -0.005 0.000 0.326 356 D C -0.250 176.276 176.300 0.378 0.000 1.207 356 D CA -0.334 53.802 54.000 0.227 0.000 0.777 356 D CB -0.283 40.628 40.800 0.184 0.000 1.169 356 D HN 0.624 nan 8.370 nan 0.000 0.506 357 W N -0.472 120.816 121.300 -0.021 0.000 3.241 357 W HA 0.404 5.061 4.660 -0.006 0.000 0.334 357 W C 0.032 176.481 176.519 -0.116 0.000 0.936 357 W CA -0.662 56.650 57.345 -0.054 0.000 0.965 357 W CB -0.059 29.372 29.460 -0.050 0.000 1.429 357 W HN 0.773 nan 8.180 nan 0.000 0.541 358 G N 1.427 110.039 108.800 -0.314 0.000 2.698 358 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.233 358 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.233 358 G C -1.279 173.245 174.900 -0.626 0.000 1.352 358 G CA 0.251 44.898 45.100 -0.754 0.000 0.879 358 G HN 0.622 nan 8.290 nan 0.000 0.567 359 P HA 0.021 nan 4.420 nan 0.000 0.220 359 P C 1.719 178.782 177.300 -0.395 0.000 1.152 359 P CA 1.771 64.598 63.100 -0.456 0.000 0.812 359 P CB 0.059 31.505 31.700 -0.424 0.000 0.792 360 V N -0.376 119.238 119.914 -0.499 0.000 3.630 360 V HA 0.292 4.409 4.120 -0.005 0.000 0.273 360 V C 0.831 176.828 176.094 -0.162 0.000 1.248 360 V CA 0.063 62.150 62.300 -0.356 0.000 1.170 360 V CB -1.667 29.947 31.823 -0.350 0.000 0.899 360 V HN 0.024 nan 8.190 nan 0.000 0.457 361 A N 0.153 122.854 122.820 -0.198 0.000 2.520 361 A HA 0.487 4.804 4.320 -0.005 0.000 0.245 361 A C 1.591 179.222 177.584 0.078 0.000 1.072 361 A CA 0.674 52.662 52.037 -0.082 0.000 0.761 361 A CB -0.543 18.404 19.000 -0.087 0.000 1.004 361 A HN 1.801 nan 8.150 nan 0.000 0.499 362 G N 0.648 109.480 108.800 0.053 0.000 2.176 362 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.232 362 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.232 362 G C -0.118 174.706 174.900 -0.127 0.000 0.986 362 G CA 0.514 45.603 45.100 -0.019 0.000 0.643 362 G HN 0.837 nan 8.290 nan 0.000 0.522 363 Y N -0.239 120.032 120.300 -0.049 0.000 2.549 363 Y HA 0.681 5.228 4.550 -0.005 0.000 0.339 363 Y C 0.635 176.523 175.900 -0.021 0.000 1.053 363 Y CA -1.510 56.568 58.100 -0.037 0.000 1.105 363 Y CB 1.220 39.646 38.460 -0.057 0.000 1.258 363 Y HN -0.007 nan 8.280 nan 0.000 0.478 364 I N 4.783 125.440 120.570 0.146 0.000 2.206 364 I HA 0.147 4.314 4.170 -0.005 0.000 0.292 364 I C -2.402 173.784 176.117 0.114 0.000 1.156 364 I CA -2.735 58.624 61.300 0.099 0.000 1.356 364 I CB -0.956 37.084 38.000 0.066 0.000 1.494 364 I HN 0.246 nan 8.210 nan 0.000 0.601 365 P HA -0.184 nan 4.420 nan 0.000 0.255 365 P C 1.011 178.385 177.300 0.123 0.000 1.161 365 P CA 0.327 63.486 63.100 0.097 0.000 0.768 365 P CB 0.355 32.103 31.700 0.081 0.000 0.746 366 F N 4.067 124.043 119.950 0.043 0.000 2.147 366 F HA -0.208 4.316 4.527 -0.005 0.000 0.301 366 F C 0.766 176.624 175.800 0.096 0.000 1.084 366 F CA 1.360 59.394 58.000 0.057 0.000 1.268 366 F CB -0.344 38.678 39.000 0.037 0.000 1.009 366 F HN 0.217 nan 8.300 nan 0.000 0.486 367 D N 0.155 120.638 120.400 0.138 0.000 2.317 367 D HA 0.059 4.696 4.640 -0.005 0.000 0.252 367 D C 0.974 177.350 176.300 0.127 0.000 1.174 367 D CA -0.037 54.047 54.000 0.139 0.000 0.866 367 D CB 0.932 41.956 40.800 0.374 0.000 1.127 367 D HN 0.115 nan 8.370 nan 0.000 0.467 368 Q N 2.331 122.172 119.800 0.068 0.000 2.245 368 Q HA -0.085 4.252 4.340 -0.005 0.000 0.201 368 Q C 0.524 176.659 176.000 0.226 0.000 0.955 368 Q CA 0.734 56.602 55.803 0.108 0.000 0.870 368 Q CB 0.040 28.801 28.738 0.039 0.000 0.945 368 Q HN 0.636 nan 8.270 nan 0.000 0.461 369 D N -0.022 120.561 120.400 0.305 0.000 2.355 369 D HA 0.000 4.638 4.640 -0.005 0.000 0.253 369 D C 0.444 177.101 176.300 0.595 0.000 1.187 369 D CA 0.216 54.468 54.000 0.420 0.000 0.900 369 D CB -0.126 40.923 40.800 0.415 0.000 0.915 369 D HN 0.070 nan 8.370 nan 0.000 0.516 370 L N -0.082 121.450 121.223 0.516 0.000 3.439 370 L HA 0.224 4.561 4.340 -0.005 0.000 0.313 370 L C -0.505 176.596 176.870 0.386 0.000 1.292 370 L CA -0.170 54.997 54.840 0.545 0.000 1.020 370 L CB 0.256 42.574 42.059 0.433 0.000 1.424 370 L HN 0.039 nan 8.230 nan 0.000 0.612 371 S N -2.381 113.572 115.700 0.421 0.000 2.599 371 S HA 0.335 4.802 4.470 -0.005 0.000 0.287 371 S C 0.841 175.670 174.600 0.382 0.000 1.105 371 S CA -0.436 57.962 58.200 0.329 0.000 0.899 371 S CB 2.127 65.442 63.200 0.192 0.000 1.100 371 S HN 0.341 nan 8.310 nan 0.000 0.482 372 K N 1.178 121.765 120.400 0.311 0.000 2.091 372 K HA -0.270 4.047 4.320 -0.005 0.000 0.225 372 K C 0.348 177.039 176.600 0.152 0.000 1.028 372 K CA 1.808 58.225 56.287 0.217 0.000 0.965 372 K CB -0.829 31.757 32.500 0.143 0.000 0.786 372 K HN 0.437 nan 8.250 nan 0.000 0.459 373 K N 2.327 122.807 120.400 0.134 0.000 2.620 373 K HA -0.051 4.266 4.320 -0.005 0.000 0.234 373 K C -0.515 176.157 176.600 0.121 0.000 1.194 373 K CA 0.251 56.593 56.287 0.092 0.000 1.186 373 K CB -0.828 31.713 32.500 0.069 0.000 1.270 373 K HN 0.404 nan 8.250 nan 0.000 0.235 374 H N -0.014 119.045 119.070 -0.019 0.000 2.846 374 H HA 0.293 4.845 4.556 -0.005 0.000 0.278 374 H C 1.168 176.436 175.328 -0.100 0.000 1.117 374 H CA 0.969 56.977 56.048 -0.067 0.000 1.406 374 H CB 0.235 29.855 29.762 -0.236 0.000 1.445 374 H HN 0.684 nan 8.280 nan 0.000 0.469 375 G N 3.963 112.577 108.800 -0.310 0.000 2.391 375 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.204 375 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.204 375 G C 0.393 175.210 174.900 -0.139 0.000 1.012 375 G CA -0.204 44.712 45.100 -0.306 0.000 0.651 375 G HN 0.545 nan 8.290 nan 0.000 0.494 376 Q N 2.005 121.758 119.800 -0.078 0.000 2.912 376 Q HA 0.260 4.598 4.340 -0.005 0.000 0.231 376 Q C 1.751 177.735 176.000 -0.028 0.000 1.304 376 Q CA 0.433 56.212 55.803 -0.041 0.000 0.894 376 Q CB 0.199 28.929 28.738 -0.014 0.000 1.757 376 Q HN 0.562 nan 8.270 nan 0.000 0.521 377 Q N 0.476 120.251 119.800 -0.042 0.000 2.340 377 Q HA -0.262 4.076 4.340 -0.005 0.000 0.215 377 Q C 0.743 176.736 176.000 -0.012 0.000 0.998 377 Q CA 1.514 57.300 55.803 -0.028 0.000 0.921 377 Q CB 0.195 28.911 28.738 -0.036 0.000 0.926 377 Q HN 0.575 nan 8.270 nan 0.000 0.426 378 L N -1.253 119.963 121.223 -0.011 0.000 2.500 378 L HA 0.210 4.547 4.340 -0.005 0.000 0.219 378 L C 2.048 178.917 176.870 -0.001 0.000 1.057 378 L CA 1.143 55.979 54.840 -0.005 0.000 0.854 378 L CB -0.357 41.697 42.059 -0.007 0.000 1.078 378 L HN 0.094 nan 8.230 nan 0.000 0.480 379 A N -0.867 121.953 122.820 0.000 0.000 1.898 379 A HA -0.110 4.207 4.320 -0.005 0.000 0.216 379 A C 2.135 179.727 177.584 0.012 0.000 1.181 379 A CA 1.984 54.025 52.037 0.006 0.000 0.620 379 A CB -0.821 18.185 19.000 0.010 0.000 0.819 379 A HN 0.190 nan 8.150 nan 0.000 0.442 380 V N -0.032 119.893 119.914 0.020 0.000 2.358 380 V HA -0.216 3.901 4.120 -0.005 0.000 0.246 380 V C 2.519 178.623 176.094 0.017 0.000 1.047 380 V CA 2.286 64.606 62.300 0.033 0.000 1.035 380 V CB -0.823 31.033 31.823 0.055 0.000 0.658 380 V HN 0.675 nan 8.190 nan 0.000 0.452 381 E N 1.126 121.332 120.200 0.012 0.000 2.033 381 E HA -0.278 4.069 4.350 -0.005 0.000 0.199 381 E C 2.255 178.855 176.600 0.000 0.000 1.011 381 E CA 2.021 58.425 56.400 0.007 0.000 0.815 381 E CB -0.356 29.347 29.700 0.005 0.000 0.755 381 E HN 0.491 nan 8.360 nan 0.000 0.451 382 K N -0.951 119.448 120.400 -0.001 0.000 2.211 382 K HA -0.071 4.246 4.320 -0.005 0.000 0.203 382 K C 2.035 178.629 176.600 -0.010 0.000 1.050 382 K CA 1.049 57.334 56.287 -0.004 0.000 0.945 382 K CB -0.416 32.080 32.500 -0.006 0.000 0.732 382 K HN 0.282 nan 8.250 nan 0.000 0.451 383 G N 1.354 110.149 108.800 -0.008 0.000 2.446 383 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.217 383 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.217 383 G C 1.264 176.132 174.900 -0.052 0.000 1.168 383 G CA 0.825 45.916 45.100 -0.014 0.000 0.771 383 G HN 0.289 nan 8.290 nan 0.000 0.551 384 N N 0.643 119.299 118.700 -0.074 0.000 2.058 384 N HA -0.083 4.654 4.740 -0.005 0.000 0.191 384 N C 2.091 177.529 175.510 -0.119 0.000 1.037 384 N CA 0.675 53.622 53.050 -0.172 0.000 0.848 384 N CB -0.630 37.776 38.487 -0.136 0.000 1.021 384 N HN 0.108 nan 8.380 nan 0.000 0.422 385 L N 1.777 122.974 121.223 -0.044 0.000 2.283 385 L HA -0.192 4.146 4.340 -0.005 0.000 0.217 385 L C 1.831 178.707 176.870 0.010 0.000 1.104 385 L CA 1.730 56.568 54.840 -0.004 0.000 0.772 385 L CB -0.620 41.443 42.059 0.006 0.000 0.899 385 L HN 0.119 nan 8.230 nan 0.000 0.439 386 E N -0.157 120.042 120.200 -0.002 0.000 2.086 386 E HA -0.090 4.257 4.350 -0.005 0.000 0.190 386 E C 1.914 178.539 176.600 0.043 0.000 0.975 386 E CA 1.201 57.623 56.400 0.036 0.000 0.813 386 E CB 0.008 29.732 29.700 0.040 0.000 0.768 386 E HN 0.603 nan 8.360 nan 0.000 0.457 387 N N 0.224 118.917 118.700 -0.010 0.000 2.142 387 N HA -0.124 4.614 4.740 -0.005 0.000 0.186 387 N C 1.592 177.173 175.510 0.118 0.000 1.023 387 N CA 0.860 53.927 53.050 0.028 0.000 0.852 387 N CB -0.049 38.405 38.487 -0.055 0.000 0.998 387 N HN 0.050 nan 8.380 nan 0.000 0.424 388 K N 1.586 122.051 120.400 0.109 0.000 2.015 388 K HA -0.222 4.095 4.320 -0.005 0.000 0.216 388 K C 2.087 178.771 176.600 0.139 0.000 1.052 388 K CA 1.341 57.737 56.287 0.183 0.000 0.937 388 K CB -0.197 32.386 32.500 0.139 0.000 0.719 388 K HN 0.168 nan 8.250 nan 0.000 0.446 389 K N 0.990 121.456 120.400 0.109 0.000 2.057 389 K HA -0.109 4.209 4.320 -0.005 0.000 0.206 389 K C 2.200 178.890 176.600 0.150 0.000 1.050 389 K CA 1.525 57.879 56.287 0.112 0.000 0.935 389 K CB 0.008 32.572 32.500 0.106 0.000 0.715 389 K HN -0.004 nan 8.250 nan 0.000 0.439 390 S N 1.209 116.993 115.700 0.139 0.000 2.389 390 S HA -0.201 4.266 4.470 -0.005 0.000 0.231 390 S C 1.867 176.567 174.600 0.166 0.000 1.052 390 S CA 1.776 60.050 58.200 0.124 0.000 1.053 390 S CB -0.274 62.948 63.200 0.037 0.000 0.886 390 S HN 0.318 nan 8.310 nan 0.000 0.456 391 I N 0.456 121.110 120.570 0.141 0.000 2.296 391 I HA -0.108 4.059 4.170 -0.005 0.000 0.242 391 I C 2.531 178.707 176.117 0.099 0.000 1.087 391 I CA 0.976 62.348 61.300 0.120 0.000 1.393 391 I CB -1.161 36.909 38.000 0.116 0.000 1.093 391 I HN 0.213 nan 8.210 nan 0.000 0.421 392 T N 0.966 115.576 114.554 0.094 0.000 2.531 392 T HA -0.296 4.051 4.350 -0.005 0.000 0.261 392 T C 1.693 176.409 174.700 0.027 0.000 1.141 392 T CA 2.154 64.290 62.100 0.059 0.000 1.176 392 T CB -0.491 68.414 68.868 0.062 0.000 0.863 392 T HN 0.411 nan 8.240 nan 0.000 0.424 393 E N 0.290 120.502 120.200 0.020 0.000 2.001 393 E HA -0.089 4.258 4.350 -0.005 0.000 0.195 393 E C 0.495 176.968 176.600 -0.213 0.000 1.002 393 E CA 0.999 57.325 56.400 -0.122 0.000 0.819 393 E CB -0.192 29.394 29.700 -0.189 0.000 0.769 393 E HN 0.647 nan 8.360 nan 0.000 0.454 394 H N 1.440 120.519 119.070 0.017 0.000 2.908 394 H HA 0.139 4.690 4.556 -0.009 0.000 0.269 394 H C -0.497 174.837 175.328 0.009 0.000 1.303 394 H CA -0.501 55.552 56.048 0.009 0.000 1.341 394 H CB -0.010 29.752 29.762 0.000 0.000 1.519 394 H HN 0.111 nan 8.280 nan 0.000 0.505 395 E N 0.325 120.568 120.200 0.071 0.000 2.239 395 E HA 0.540 4.887 4.350 -0.005 0.000 0.261 395 E C 1.364 177.987 176.600 0.039 0.000 1.016 395 E CA -0.987 55.443 56.400 0.050 0.000 0.882 395 E CB 0.563 30.278 29.700 0.025 0.000 1.190 395 E HN 0.457 nan 8.360 nan 0.000 0.415 396 G N 0.011 108.827 108.800 0.026 0.000 2.302 396 G HA2 -0.416 3.541 3.960 -0.005 0.000 0.263 396 G HA3 -0.416 3.541 3.960 -0.005 0.000 0.263 396 G C 0.979 175.891 174.900 0.019 0.000 0.995 396 G CA 0.889 45.999 45.100 0.017 0.000 0.622 396 G HN 0.523 nan 8.290 nan 0.000 0.538 397 E N -1.197 119.023 120.200 0.033 0.000 2.414 397 E HA 0.359 4.706 4.350 -0.005 0.000 0.208 397 E C 0.428 177.043 176.600 0.024 0.000 0.820 397 E CA 0.022 56.438 56.400 0.027 0.000 1.143 397 E CB 0.511 30.235 29.700 0.040 0.000 1.150 397 E HN 0.336 nan 8.360 nan 0.000 0.540 398 I N 0.927 121.523 120.570 0.043 0.000 2.418 398 I HA 0.614 4.782 4.170 -0.005 0.000 0.287 398 I C 0.416 176.561 176.117 0.047 0.000 1.008 398 I CA -0.446 60.876 61.300 0.037 0.000 1.104 398 I CB 0.880 38.902 38.000 0.038 0.000 1.264 398 I HN 0.132 nan 8.210 nan 0.000 0.438 399 G N 6.084 114.908 108.800 0.039 0.000 2.731 399 G HA2 0.696 4.653 3.960 -0.005 0.000 0.309 399 G HA3 0.696 4.653 3.960 -0.005 0.000 0.309 399 G C -1.617 173.307 174.900 0.039 0.000 1.273 399 G CA -0.642 44.478 45.100 0.035 0.000 0.798 399 G HN 0.428 nan 8.290 nan 0.000 0.509 400 K N -0.342 120.054 120.400 -0.007 0.000 2.397 400 K HA 0.757 5.074 4.320 -0.005 0.000 0.253 400 K C -0.485 176.087 176.600 -0.047 0.000 0.932 400 K CA -0.652 55.625 56.287 -0.017 0.000 0.795 400 K CB 2.197 34.637 32.500 -0.099 0.000 1.159 400 K HN 0.927 nan 8.250 nan 0.000 0.424 401 I N -2.307 118.250 120.570 -0.021 0.000 2.934 401 I HA 0.683 4.850 4.170 -0.005 0.000 0.306 401 I C -2.771 173.319 176.117 -0.044 0.000 1.110 401 I CA -2.972 58.308 61.300 -0.033 0.000 1.019 401 I CB 2.720 40.712 38.000 -0.013 0.000 1.227 401 I HN 0.302 nan 8.210 nan 0.000 0.434 402 P HA 0.105 nan 4.420 nan 0.000 0.268 402 P C -0.704 176.532 177.300 -0.106 0.000 1.205 402 P CA -0.212 62.837 63.100 -0.085 0.000 0.771 402 P CB 0.494 32.149 31.700 -0.074 0.000 0.858 403 L N 4.614 125.736 121.223 -0.169 0.000 2.485 403 L HA 0.114 4.451 4.340 -0.005 0.000 0.279 403 L C -0.147 176.588 176.870 -0.226 0.000 1.124 403 L CA 0.629 55.300 54.840 -0.282 0.000 0.888 403 L CB -0.862 40.966 42.059 -0.384 0.000 1.217 403 L HN 0.211 nan 8.230 nan 0.000 0.464 404 K N 6.138 126.435 120.400 -0.172 0.000 2.419 404 K HA 0.329 4.647 4.320 -0.005 0.000 0.244 404 K C -0.993 175.561 176.600 -0.078 0.000 1.045 404 K CA -0.786 55.441 56.287 -0.100 0.000 1.004 404 K CB 0.685 33.161 32.500 -0.040 0.000 1.376 404 K HN 0.374 nan 8.250 nan 0.000 0.460 405 L N 4.833 125.991 121.223 -0.108 0.000 2.515 405 L HA -0.036 4.301 4.340 -0.005 0.000 0.281 405 L C 1.094 177.965 176.870 0.003 0.000 1.131 405 L CA 0.335 55.142 54.840 -0.056 0.000 0.905 405 L CB -0.726 41.279 42.059 -0.090 0.000 1.246 405 L HN 0.610 nan 8.230 nan 0.000 0.463 406 D N 1.402 121.840 120.400 0.063 0.000 2.223 406 D HA -0.096 4.541 4.640 -0.005 0.000 0.250 406 D C 0.932 177.335 176.300 0.171 0.000 1.287 406 D CA 0.083 54.170 54.000 0.144 0.000 0.977 406 D CB 0.380 41.255 40.800 0.124 0.000 1.177 406 D HN 0.430 nan 8.370 nan 0.000 0.536 407 H N -0.706 118.346 119.070 -0.029 0.000 2.568 407 H HA -0.075 4.479 4.556 -0.005 0.000 0.299 407 H C 2.023 177.332 175.328 -0.031 0.000 1.033 407 H CA 1.518 57.544 56.048 -0.037 0.000 1.148 407 H CB -1.133 28.610 29.762 -0.031 0.000 1.446 407 H HN 0.217 nan 8.280 nan 0.000 0.638 408 L N 0.264 121.569 121.223 0.137 0.000 2.034 408 L HA -0.256 4.081 4.340 -0.005 0.000 0.217 408 L C 2.548 179.440 176.870 0.037 0.000 1.077 408 L CA 1.972 56.847 54.840 0.058 0.000 0.769 408 L CB -1.043 41.034 42.059 0.030 0.000 0.890 408 L HN 0.154 nan 8.230 nan 0.000 0.435 409 R N 0.350 120.876 120.500 0.043 0.000 2.136 409 R HA -0.208 4.130 4.340 -0.005 0.000 0.242 409 R C 2.195 178.503 176.300 0.013 0.000 1.131 409 R CA 1.895 58.016 56.100 0.034 0.000 0.937 409 R CB -0.788 29.546 30.300 0.056 0.000 0.863 409 R HN 0.259 nan 8.270 nan 0.000 0.435 410 I N 1.243 121.812 120.570 -0.002 0.000 2.151 410 I HA -0.287 3.880 4.170 -0.005 0.000 0.243 410 I C 2.011 178.117 176.117 -0.018 0.000 1.080 410 I CA 1.883 63.168 61.300 -0.026 0.000 1.339 410 I CB -1.087 36.878 38.000 -0.057 0.000 1.039 410 I HN 0.423 nan 8.210 nan 0.000 0.409 411 E N 0.039 120.233 120.200 -0.011 0.000 2.204 411 E HA -0.265 4.083 4.350 -0.005 0.000 0.195 411 E C 1.978 178.577 176.600 -0.000 0.000 0.990 411 E CA 1.087 57.483 56.400 -0.006 0.000 0.821 411 E CB -0.098 29.601 29.700 -0.001 0.000 0.750 411 E HN 0.589 nan 8.360 nan 0.000 0.477 412 E N 1.255 121.456 120.200 0.002 0.000 2.028 412 E HA -0.136 4.211 4.350 -0.005 0.000 0.190 412 E C 1.901 178.503 176.600 0.004 0.000 0.984 412 E CA 0.577 56.979 56.400 0.004 0.000 0.800 412 E CB 0.017 29.721 29.700 0.007 0.000 0.758 412 E HN 0.197 nan 8.360 nan 0.000 0.448 413 L N 0.733 121.956 121.223 -0.001 0.000 2.622 413 L HA 0.007 4.344 4.340 -0.005 0.000 0.233 413 L C 2.435 179.304 176.870 -0.001 0.000 1.156 413 L CA 0.298 55.135 54.840 -0.005 0.000 0.866 413 L CB -0.534 41.510 42.059 -0.025 0.000 0.980 413 L HN 0.088 nan 8.230 nan 0.000 0.448 414 K N 1.549 121.950 120.400 0.002 0.000 2.102 414 K HA -0.082 4.235 4.320 -0.005 0.000 0.206 414 K C 1.748 178.356 176.600 0.013 0.000 1.031 414 K CA 1.103 57.395 56.287 0.007 0.000 0.962 414 K CB 0.007 32.509 32.500 0.004 0.000 0.811 414 K HN 0.304 nan 8.250 nan 0.000 0.453 415 E N 0.513 120.720 120.200 0.011 0.000 2.533 415 E HA -0.146 4.201 4.350 -0.005 0.000 0.201 415 E C 0.894 177.503 176.600 0.015 0.000 1.097 415 E CA 0.642 57.050 56.400 0.013 0.000 0.887 415 E CB -0.142 29.564 29.700 0.010 0.000 0.855 415 E HN 0.170 nan 8.360 nan 0.000 0.540 416 N N 0.312 119.021 118.700 0.016 0.000 2.368 416 N HA 0.020 4.757 4.740 -0.005 0.000 0.178 416 N C 1.106 176.632 175.510 0.028 0.000 1.076 416 N CA 1.105 54.167 53.050 0.020 0.000 0.889 416 N CB 0.884 39.382 38.487 0.019 0.000 1.040 416 N HN 0.415 nan 8.380 nan 0.000 0.463 417 G N 1.017 109.834 108.800 0.028 0.000 2.175 417 G HA2 -0.197 3.761 3.960 -0.005 0.000 0.244 417 G HA3 -0.197 3.761 3.960 -0.005 0.000 0.244 417 G C 0.899 175.826 174.900 0.045 0.000 0.982 417 G CA 0.293 45.415 45.100 0.036 0.000 0.641 417 G HN 0.253 nan 8.290 nan 0.000 0.527 418 I N 0.970 121.562 120.570 0.037 0.000 2.394 418 I HA 0.171 4.338 4.170 -0.005 0.000 0.251 418 I C 1.689 177.815 176.117 0.016 0.000 1.136 418 I CA 1.609 62.931 61.300 0.037 0.000 1.425 418 I CB -1.009 36.997 38.000 0.010 0.000 1.079 418 I HN 0.629 nan 8.210 nan 0.000 0.425 419 I N -1.809 118.764 120.570 0.005 0.000 2.969 419 I HA 0.513 4.680 4.170 -0.005 0.000 0.307 419 I C -1.104 175.028 176.117 0.026 0.000 1.149 419 I CA -0.939 60.361 61.300 0.002 0.000 1.008 419 I CB 3.209 41.187 38.000 -0.037 0.000 1.232 419 I HN -0.260 nan 8.210 nan 0.000 0.435 420 L N 3.786 125.036 121.223 0.046 0.000 2.372 420 L HA 0.512 4.849 4.340 -0.005 0.000 0.273 420 L C -0.940 175.969 176.870 0.065 0.000 0.989 420 L CA -0.432 54.441 54.840 0.055 0.000 0.841 420 L CB 1.561 43.660 42.059 0.067 0.000 1.225 420 L HN 0.849 nan 8.230 nan 0.000 0.414 421 K N 3.572 124.005 120.400 0.054 0.000 2.285 421 K HA 0.592 4.909 4.320 -0.005 0.000 0.286 421 K C 0.107 176.759 176.600 0.087 0.000 1.072 421 K CA 0.094 56.423 56.287 0.069 0.000 0.913 421 K CB 1.106 33.631 32.500 0.040 0.000 1.067 421 K HN 0.887 nan 8.250 nan 0.000 0.479 422 G N 3.099 111.965 108.800 0.109 0.000 3.310 422 G HA2 0.133 4.090 3.960 -0.005 0.000 0.174 422 G HA3 0.133 4.090 3.960 -0.005 0.000 0.174 422 G C -0.967 173.994 174.900 0.101 0.000 1.097 422 G CA -0.641 44.518 45.100 0.098 0.000 0.795 422 G HN 0.595 nan 8.290 nan 0.000 0.670 423 K N 0.663 121.107 120.400 0.074 0.000 2.584 423 K HA 0.018 4.335 4.320 -0.005 0.000 0.277 423 K C -0.093 176.522 176.600 0.026 0.000 0.960 423 K CA 0.923 57.236 56.287 0.044 0.000 0.975 423 K CB 0.213 32.738 32.500 0.042 0.000 0.885 423 K HN 0.356 nan 8.250 nan 0.000 0.515 424 K N 1.324 121.698 120.400 -0.044 0.000 2.303 424 K HA 0.388 4.705 4.320 -0.005 0.000 0.233 424 K C -0.873 175.666 176.600 -0.102 0.000 1.046 424 K CA -0.916 55.289 56.287 -0.137 0.000 0.895 424 K CB 1.476 33.796 32.500 -0.300 0.000 1.220 424 K HN 0.538 nan 8.250 nan 0.000 0.470 425 E N 0.331 120.447 120.200 -0.140 0.000 2.403 425 E HA 0.359 4.706 4.350 -0.005 0.000 0.280 425 E C -1.929 174.560 176.600 -0.185 0.000 1.101 425 E CA -0.565 55.764 56.400 -0.118 0.000 0.856 425 E CB 1.055 30.718 29.700 -0.062 0.000 1.303 425 E HN 0.353 nan 8.360 nan 0.000 0.441 426 I N 1.816 122.273 120.570 -0.188 0.000 2.569 426 I HA 0.555 4.722 4.170 -0.005 0.000 0.296 426 I C -0.932 175.023 176.117 -0.270 0.000 1.028 426 I CA -0.598 60.552 61.300 -0.250 0.000 1.082 426 I CB 1.683 39.576 38.000 -0.179 0.000 1.264 426 I HN 0.515 nan 8.210 nan 0.000 0.429 427 D N 5.064 125.234 120.400 -0.384 0.000 2.333 427 D HA 0.280 4.917 4.640 -0.005 0.000 0.225 427 D C 0.004 176.133 176.300 -0.286 0.000 1.345 427 D CA 0.034 53.842 54.000 -0.320 0.000 0.971 427 D CB 0.540 41.127 40.800 -0.356 0.000 1.451 427 D HN 0.574 nan 8.370 nan 0.000 0.561 428 N N 2.104 120.702 118.700 -0.170 0.000 2.948 428 N HA -0.178 4.559 4.740 -0.005 0.000 0.239 428 N C 0.917 176.353 175.510 -0.125 0.000 0.954 428 N CA 1.402 54.380 53.050 -0.119 0.000 0.941 428 N CB -0.889 37.544 38.487 -0.090 0.000 1.101 428 N HN 0.783 nan 8.380 nan 0.000 0.579 429 G N -0.543 108.159 108.800 -0.164 0.000 2.229 429 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.189 429 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.189 429 G C -0.139 174.661 174.900 -0.166 0.000 1.000 429 G CA 0.350 45.367 45.100 -0.138 0.000 0.663 429 G HN 0.386 nan 8.290 nan 0.000 0.493 430 K N 0.463 120.707 120.400 -0.260 0.000 2.221 430 K HA 0.629 4.946 4.320 -0.005 0.000 0.243 430 K C -0.226 176.127 176.600 -0.413 0.000 0.968 430 K CA -0.840 55.287 56.287 -0.268 0.000 0.846 430 K CB 1.786 34.162 32.500 -0.207 0.000 1.141 430 K HN 0.044 nan 8.250 nan 0.000 0.434 431 K N 1.565 121.833 120.400 -0.220 0.000 2.174 431 K HA 0.258 4.576 4.320 -0.005 0.000 0.275 431 K C -0.929 175.715 176.600 0.074 0.000 1.015 431 K CA -0.240 55.943 56.287 -0.174 0.000 0.933 431 K CB 0.694 33.136 32.500 -0.096 0.000 1.025 431 K HN 0.514 nan 8.250 nan 0.000 0.463 432 Y N 2.411 122.639 120.300 -0.119 0.000 2.333 432 Y HA 0.183 4.730 4.550 -0.004 0.000 0.324 432 Y C -0.815 175.059 175.900 -0.043 0.000 1.033 432 Y CA -1.379 56.687 58.100 -0.056 0.000 1.224 432 Y CB 1.064 39.418 38.460 -0.176 0.000 1.120 432 Y HN 0.467 nan 8.280 nan 0.000 0.457 433 Y N 3.195 123.549 120.300 0.091 0.000 2.377 433 Y HA 0.068 4.615 4.550 -0.005 0.000 0.330 433 Y C 0.196 176.123 175.900 0.045 0.000 1.108 433 Y CA -0.861 57.268 58.100 0.048 0.000 1.308 433 Y CB 0.460 38.934 38.460 0.023 0.000 1.216 433 Y HN 0.376 nan 8.280 nan 0.000 0.518 434 L N 5.639 126.965 121.223 0.172 0.000 2.313 434 L HA 0.288 4.625 4.340 -0.005 0.000 0.282 434 L C -0.761 176.217 176.870 0.180 0.000 1.092 434 L CA -0.145 54.786 54.840 0.151 0.000 0.831 434 L CB -0.033 42.110 42.059 0.140 0.000 1.159 434 L HN 0.627 nan 8.230 nan 0.000 0.442 435 L N 4.614 125.957 121.223 0.199 0.000 2.276 435 L HA 0.278 4.616 4.340 -0.005 0.000 0.286 435 L C 0.125 177.136 176.870 0.235 0.000 1.061 435 L CA -0.436 54.510 54.840 0.176 0.000 0.807 435 L CB 1.549 43.680 42.059 0.120 0.000 1.177 435 L HN 0.607 nan 8.230 nan 0.000 0.429 436 E N 2.493 122.800 120.200 0.178 0.000 2.242 436 E HA 0.527 4.874 4.350 -0.005 0.000 0.275 436 E C -0.998 175.701 176.600 0.166 0.000 1.002 436 E CA -0.202 56.316 56.400 0.196 0.000 0.841 436 E CB 1.672 31.464 29.700 0.153 0.000 1.109 436 E HN 0.423 nan 8.360 nan 0.000 0.394 437 S N 2.843 118.674 115.700 0.217 0.000 2.563 437 S HA 0.205 4.672 4.470 -0.005 0.000 0.279 437 S C -0.159 174.583 174.600 0.236 0.000 1.155 437 S CA -0.662 57.659 58.200 0.202 0.000 0.928 437 S CB 0.540 63.847 63.200 0.179 0.000 1.107 437 S HN 0.716 nan 8.310 nan 0.000 0.462 438 N N 2.795 121.601 118.700 0.175 0.000 2.696 438 N HA -0.105 4.632 4.740 -0.005 0.000 0.196 438 N C 0.489 176.074 175.510 0.126 0.000 1.220 438 N CA 0.068 53.197 53.050 0.132 0.000 0.940 438 N CB -0.109 38.428 38.487 0.083 0.000 0.999 438 N HN 0.550 nan 8.380 nan 0.000 0.447 439 N N 1.630 120.460 118.700 0.217 0.000 2.458 439 N HA -0.106 4.631 4.740 -0.005 0.000 0.258 439 N C 0.281 175.878 175.510 0.144 0.000 1.219 439 N CA 0.380 53.517 53.050 0.146 0.000 0.902 439 N CB 0.791 39.538 38.487 0.433 0.000 1.076 439 N HN 0.336 nan 8.380 nan 0.000 0.455 440 Q N 1.597 121.435 119.800 0.063 0.000 2.201 440 Q HA 0.246 4.583 4.340 -0.005 0.000 0.217 440 Q C 0.115 176.144 176.000 0.049 0.000 0.860 440 Q CA -0.294 55.544 55.803 0.058 0.000 0.984 440 Q CB 0.537 29.289 28.738 0.024 0.000 1.095 440 Q HN 0.360 nan 8.270 nan 0.000 0.477 441 V N -1.361 118.592 119.914 0.065 0.000 3.245 441 V HA 0.188 4.306 4.120 -0.005 0.000 0.246 441 V C -0.010 176.239 176.094 0.258 0.000 1.487 441 V CA 0.023 62.369 62.300 0.077 0.000 1.154 441 V CB 0.378 32.191 31.823 -0.017 0.000 0.971 441 V HN 0.352 nan 8.190 nan 0.000 0.443 442 Y N 1.098 121.412 120.300 0.023 0.000 2.420 442 Y HA 0.646 5.193 4.550 -0.006 0.000 0.334 442 Y C 0.180 175.934 175.900 -0.243 0.000 1.094 442 Y CA -0.919 57.073 58.100 -0.180 0.000 1.126 442 Y CB 1.667 40.097 38.460 -0.051 0.000 1.217 442 Y HN 0.191 nan 8.280 nan 0.000 0.462 443 E N 2.005 121.954 120.200 -0.418 0.000 2.299 443 E HA 0.534 4.882 4.350 -0.005 0.000 0.265 443 E C -1.794 174.501 176.600 -0.509 0.000 0.911 443 E CA -0.870 55.401 56.400 -0.216 0.000 0.789 443 E CB 2.544 32.179 29.700 -0.109 0.000 1.246 443 E HN 0.339 nan 8.360 nan 0.000 0.427 444 F N 0.585 120.736 119.950 0.336 0.000 2.588 444 F HA 0.490 5.014 4.527 -0.005 0.000 0.310 444 F C -0.215 175.838 175.800 0.422 0.000 1.082 444 F CA -1.026 57.223 58.000 0.414 0.000 0.929 444 F CB 1.826 40.951 39.000 0.208 0.000 1.254 444 F HN 0.341 nan 8.300 nan 0.000 0.455 445 R N 2.497 123.289 120.500 0.487 0.000 2.698 445 R HA 0.805 5.142 4.340 -0.005 0.000 0.275 445 R C -2.118 174.117 176.300 -0.108 0.000 1.001 445 R CA -0.814 55.314 56.100 0.046 0.000 0.896 445 R CB 2.719 32.771 30.300 -0.413 0.000 1.218 445 R HN 0.850 nan 8.270 nan 0.000 0.462 446 I N 2.346 122.854 120.570 -0.104 0.000 2.389 446 I HA 0.236 4.403 4.170 -0.005 0.000 0.288 446 I C 0.021 176.070 176.117 -0.115 0.000 0.999 446 I CA -0.467 60.756 61.300 -0.128 0.000 1.129 446 I CB 2.072 40.039 38.000 -0.055 0.000 1.288 446 I HN 0.952 nan 8.210 nan 0.000 0.444 447 S N 4.819 120.401 115.700 -0.197 0.000 2.572 447 S HA -0.054 4.413 4.470 -0.005 0.000 0.262 447 S C 0.635 175.326 174.600 0.150 0.000 1.375 447 S CA 0.468 58.703 58.200 0.059 0.000 0.996 447 S CB 0.822 64.055 63.200 0.055 0.000 0.892 447 S HN 0.870 nan 8.310 nan 0.000 0.562 448 D N -0.008 120.522 120.400 0.217 0.000 2.725 448 D HA 0.031 4.668 4.640 -0.005 0.000 0.269 448 D C 1.742 178.088 176.300 0.077 0.000 1.018 448 D CA 0.715 54.810 54.000 0.158 0.000 0.956 448 D CB -0.479 40.460 40.800 0.232 0.000 1.141 448 D HN 0.784 nan 8.370 nan 0.000 0.478 449 E N 0.486 120.733 120.200 0.078 0.000 2.037 449 E HA -0.208 4.139 4.350 -0.005 0.000 0.214 449 E C 0.086 176.704 176.600 0.030 0.000 1.041 449 E CA 1.342 57.769 56.400 0.044 0.000 0.872 449 E CB -0.107 29.618 29.700 0.043 0.000 0.785 449 E HN 0.290 nan 8.360 nan 0.000 0.476 450 N N 0.594 119.312 118.700 0.030 0.000 2.405 450 N HA 0.067 4.804 4.740 -0.005 0.000 0.299 450 N C -1.057 174.453 175.510 0.001 0.000 1.075 450 N CA -0.521 52.536 53.050 0.013 0.000 0.884 450 N CB 0.852 39.343 38.487 0.007 0.000 1.194 450 N HN 0.066 nan 8.380 nan 0.000 0.491 451 N N -0.084 118.605 118.700 -0.018 0.000 2.441 451 N HA 0.005 4.742 4.740 -0.005 0.000 0.225 451 N C -0.169 175.303 175.510 -0.063 0.000 1.208 451 N CA -0.186 52.837 53.050 -0.045 0.000 0.847 451 N CB -0.048 38.402 38.487 -0.061 0.000 1.121 451 N HN 0.617 nan 8.380 nan 0.000 0.479 452 E N -0.106 120.058 120.200 -0.061 0.000 2.563 452 E HA 0.174 4.521 4.350 -0.005 0.000 0.260 452 E C -0.293 176.237 176.600 -0.117 0.000 1.391 452 E CA 0.137 56.485 56.400 -0.087 0.000 1.079 452 E CB 0.622 30.278 29.700 -0.073 0.000 0.984 452 E HN -0.058 nan 8.360 nan 0.000 0.563 453 V N 0.028 119.869 119.914 -0.122 0.000 3.049 453 V HA 0.302 4.419 4.120 -0.005 0.000 0.309 453 V C -0.892 175.171 176.094 -0.051 0.000 1.148 453 V CA -0.783 61.459 62.300 -0.096 0.000 0.990 453 V CB 2.121 33.882 31.823 -0.103 0.000 1.039 453 V HN 0.620 nan 8.190 nan 0.000 0.430 454 Q N 1.941 121.786 119.800 0.075 0.000 2.511 454 Q HA 0.694 5.032 4.340 -0.005 0.000 0.289 454 Q C -1.778 174.501 176.000 0.464 0.000 1.021 454 Q CA -0.858 55.075 55.803 0.216 0.000 0.785 454 Q CB 3.290 32.178 28.738 0.249 0.000 1.472 454 Q HN 0.880 nan 8.270 nan 0.000 0.411 455 Y N -1.528 118.774 120.300 0.003 0.000 2.728 455 Y HA 0.842 5.389 4.550 -0.005 0.000 0.330 455 Y C -1.680 173.771 175.900 -0.749 0.000 1.234 455 Y CA -1.366 56.401 58.100 -0.556 0.000 1.070 455 Y CB 1.841 39.826 38.460 -0.792 0.000 1.300 455 Y HN 0.708 nan 8.280 nan 0.000 0.467 456 K N -0.823 118.986 120.400 -0.985 0.000 2.685 456 K HA 0.352 4.669 4.320 -0.005 0.000 0.290 456 K C -1.561 174.679 176.600 -0.600 0.000 1.018 456 K CA -0.747 55.089 56.287 -0.752 0.000 0.860 456 K CB 1.448 33.351 32.500 -0.996 0.000 1.498 456 K HN 0.764 nan 8.250 nan 0.000 0.390 457 T N -0.456 113.848 114.554 -0.416 0.000 2.814 457 T HA 0.236 4.583 4.350 -0.005 0.000 0.297 457 T C 0.008 174.584 174.700 -0.206 0.000 0.956 457 T CA -0.720 61.195 62.100 -0.308 0.000 1.123 457 T CB 0.493 69.145 68.868 -0.359 0.000 0.902 457 T HN 0.504 nan 8.240 nan 0.000 0.528 458 K N 2.629 122.962 120.400 -0.112 0.000 2.542 458 K HA -0.052 4.265 4.320 -0.005 0.000 0.276 458 K C 1.224 177.786 176.600 -0.064 0.000 0.963 458 K CA 0.243 56.486 56.287 -0.074 0.000 0.975 458 K CB 0.313 32.805 32.500 -0.013 0.000 0.901 458 K HN 0.748 nan 8.250 nan 0.000 0.506 459 E N 0.375 120.551 120.200 -0.039 0.000 2.510 459 E HA -0.099 4.248 4.350 -0.005 0.000 0.202 459 E C 0.749 177.337 176.600 -0.021 0.000 1.072 459 E CA 0.406 56.790 56.400 -0.027 0.000 0.883 459 E CB 0.098 29.797 29.700 -0.003 0.000 0.818 459 E HN 0.695 nan 8.360 nan 0.000 0.548 460 G N 0.529 109.317 108.800 -0.020 0.000 4.683 460 G HA2 0.222 4.179 3.960 -0.005 0.000 0.273 460 G HA3 0.222 4.179 3.960 -0.005 0.000 0.273 460 G C -0.249 174.638 174.900 -0.021 0.000 1.065 460 G CA -0.317 44.773 45.100 -0.016 0.000 0.837 460 G HN -0.129 nan 8.290 nan 0.000 0.526 461 K N -0.258 120.123 120.400 -0.033 0.000 2.556 461 K HA 0.737 5.055 4.320 -0.005 0.000 0.289 461 K C -1.741 174.825 176.600 -0.056 0.000 1.040 461 K CA -0.657 55.608 56.287 -0.036 0.000 0.894 461 K CB 1.733 34.222 32.500 -0.019 0.000 1.547 461 K HN 0.023 nan 8.250 nan 0.000 0.417 462 I N -0.649 119.888 120.570 -0.055 0.000 3.279 462 I HA 0.487 4.655 4.170 -0.005 0.000 0.315 462 I C -0.985 175.101 176.117 -0.050 0.000 1.187 462 I CA -0.704 60.548 61.300 -0.081 0.000 0.953 462 I CB 2.522 40.475 38.000 -0.078 0.000 1.279 462 I HN 0.553 nan 8.210 nan 0.000 0.465 463 T N 2.955 117.463 114.554 -0.077 0.000 2.856 463 T HA 0.187 4.534 4.350 -0.005 0.000 0.292 463 T C 1.370 176.049 174.700 -0.034 0.000 0.980 463 T CA -0.323 61.773 62.100 -0.006 0.000 1.091 463 T CB 1.464 70.287 68.868 -0.074 0.000 0.936 463 T HN 0.490 nan 8.240 nan 0.000 0.503 464 V N 2.751 122.642 119.914 -0.039 0.000 2.278 464 V HA -0.180 3.937 4.120 -0.005 0.000 0.251 464 V C 2.126 178.198 176.094 -0.037 0.000 1.062 464 V CA 1.649 63.911 62.300 -0.063 0.000 1.038 464 V CB -1.152 30.613 31.823 -0.097 0.000 0.646 464 V HN 0.683 nan 8.190 nan 0.000 0.447 465 L N 1.722 122.939 121.223 -0.012 0.000 2.265 465 L HA 0.262 4.599 4.340 -0.005 0.000 0.215 465 L C 1.873 178.733 176.870 -0.017 0.000 1.117 465 L CA 1.817 56.654 54.840 -0.004 0.000 0.782 465 L CB -1.207 40.864 42.059 0.021 0.000 0.914 465 L HN 0.843 nan 8.230 nan 0.000 0.441 466 G N -0.733 108.046 108.800 -0.035 0.000 2.237 466 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.153 466 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.153 466 G C -0.082 174.779 174.900 -0.065 0.000 1.039 466 G CA -0.468 44.604 45.100 -0.046 0.000 0.719 466 G HN 0.346 nan 8.290 nan 0.000 0.491 467 E N -0.224 119.910 120.200 -0.110 0.000 2.227 467 E HA 0.690 5.037 4.350 -0.005 0.000 0.268 467 E C -0.241 176.166 176.600 -0.322 0.000 0.907 467 E CA -0.959 55.334 56.400 -0.180 0.000 0.786 467 E CB 2.138 31.725 29.700 -0.189 0.000 1.191 467 E HN 0.164 nan 8.360 nan 0.000 0.411 468 K N 3.209 123.419 120.400 -0.317 0.000 2.637 468 K HA 0.328 4.645 4.320 -0.005 0.000 0.248 468 K C -1.828 174.627 176.600 -0.240 0.000 0.971 468 K CA -0.548 55.532 56.287 -0.345 0.000 0.858 468 K CB 0.576 32.972 32.500 -0.173 0.000 1.170 468 K HN 0.416 nan 8.250 nan 0.000 0.443 469 F N 0.339 120.156 119.950 -0.222 0.000 2.599 469 F HA 0.556 5.079 4.527 -0.006 0.000 0.311 469 F C -0.573 175.044 175.800 -0.305 0.000 1.076 469 F CA -1.494 56.370 58.000 -0.226 0.000 0.937 469 F CB 0.485 39.358 39.000 -0.213 0.000 1.282 469 F HN 0.236 nan 8.300 nan 0.000 0.460 470 N N 0.000 118.746 118.700 0.076 0.000 2.434 470 N HA 0.114 4.852 4.740 -0.005 0.000 0.266 470 N C -0.952 174.476 175.510 -0.137 0.000 1.223 470 N CA -0.266 52.742 53.050 -0.070 0.000 0.972 470 N CB 0.503 39.013 38.487 0.039 0.000 1.207 470 N HN 0.736 nan 8.380 nan 0.000 0.525 471 W N 1.481 122.753 121.300 -0.047 0.000 2.571 471 W HA -0.122 4.535 4.660 -0.005 0.000 0.351 471 W C 0.805 177.258 176.519 -0.110 0.000 1.106 471 W CA 0.471 57.776 57.345 -0.067 0.000 1.158 471 W CB -0.283 29.175 29.460 -0.004 0.000 1.161 471 W HN 0.094 nan 8.180 nan 0.000 0.578 472 R N 2.610 123.136 120.500 0.044 0.000 2.744 472 R HA 0.288 4.625 4.340 -0.005 0.000 0.279 472 R C -0.281 176.041 176.300 0.037 0.000 0.977 472 R CA -1.437 54.639 56.100 -0.040 0.000 0.906 472 R CB 1.437 31.568 30.300 -0.281 0.000 1.197 472 R HN 0.288 nan 8.270 nan 0.000 0.463 473 N N 1.098 119.784 118.700 -0.024 0.000 2.444 473 N HA 0.163 4.900 4.740 -0.005 0.000 0.255 473 N C -0.409 175.012 175.510 -0.149 0.000 1.255 473 N CA -0.053 52.960 53.050 -0.062 0.000 0.933 473 N CB 0.617 39.063 38.487 -0.069 0.000 1.143 473 N HN 0.383 nan 8.380 nan 0.000 0.453 474 I N 1.261 121.710 120.570 -0.202 0.000 2.291 474 I HA 0.095 4.262 4.170 -0.005 0.000 0.290 474 I C -0.078 175.929 176.117 -0.183 0.000 1.050 474 I CA -0.392 60.730 61.300 -0.296 0.000 1.245 474 I CB 0.297 38.098 38.000 -0.331 0.000 1.405 474 I HN 0.435 nan 8.210 nan 0.000 0.478 475 E N 5.435 125.563 120.200 -0.120 0.000 2.283 475 E HA 0.536 4.884 4.350 -0.005 0.000 0.271 475 E C -0.621 175.987 176.600 0.014 0.000 1.031 475 E CA -0.569 55.792 56.400 -0.066 0.000 0.868 475 E CB 1.787 31.431 29.700 -0.094 0.000 1.094 475 E HN 0.382 nan 8.360 nan 0.000 0.401 476 V N -1.742 118.196 119.914 0.039 0.000 3.102 476 V HA 0.531 4.648 4.120 -0.005 0.000 0.312 476 V C -0.342 175.832 176.094 0.133 0.000 1.135 476 V CA -1.382 60.985 62.300 0.113 0.000 1.022 476 V CB 1.690 33.601 31.823 0.147 0.000 1.056 476 V HN 0.505 nan 8.190 nan 0.000 0.436 477 M N 1.975 121.663 119.600 0.147 0.000 2.238 477 M HA 0.737 5.214 4.480 -0.005 0.000 0.347 477 M C 0.050 176.397 176.300 0.079 0.000 1.173 477 M CA 0.216 55.586 55.300 0.116 0.000 1.147 477 M CB 0.594 33.250 32.600 0.094 0.000 1.547 477 M HN 1.199 nan 8.290 nan 0.000 0.455 478 A N 3.115 125.967 122.820 0.052 0.000 2.517 478 A HA 0.660 4.977 4.320 -0.005 0.000 0.297 478 A C -0.721 176.870 177.584 0.011 0.000 1.050 478 A CA -1.022 51.033 52.037 0.030 0.000 0.694 478 A CB 1.497 20.517 19.000 0.033 0.000 1.277 478 A HN 0.812 nan 8.150 nan 0.000 0.400 479 K N 1.075 121.472 120.400 -0.005 0.000 2.139 479 K HA 0.564 4.881 4.320 -0.005 0.000 0.243 479 K C 0.041 176.632 176.600 -0.013 0.000 0.983 479 K CA -0.653 55.627 56.287 -0.013 0.000 0.890 479 K CB 0.912 33.395 32.500 -0.028 0.000 1.090 479 K HN 0.628 nan 8.250 nan 0.000 0.445 480 N N -0.003 118.690 118.700 -0.011 0.000 2.479 480 N HA 0.161 4.898 4.740 -0.005 0.000 0.257 480 N C -1.270 174.225 175.510 -0.024 0.000 1.232 480 N CA -0.456 52.586 53.050 -0.013 0.000 0.920 480 N CB 0.563 39.047 38.487 -0.005 0.000 1.105 480 N HN 0.371 nan 8.380 nan 0.000 0.444 481 V N 2.345 122.242 119.914 -0.030 0.000 2.818 481 V HA 0.222 4.340 4.120 -0.005 0.000 0.256 481 V C -0.890 175.179 176.094 -0.042 0.000 0.925 481 V CA -0.699 61.575 62.300 -0.043 0.000 0.908 481 V CB 0.856 32.641 31.823 -0.064 0.000 1.052 481 V HN 0.878 nan 8.190 nan 0.000 0.498 482 E N 1.745 121.926 120.200 -0.031 0.000 2.442 482 E HA -0.202 4.145 4.350 -0.005 0.000 0.256 482 E C 1.048 177.635 176.600 -0.023 0.000 1.095 482 E CA 1.118 57.502 56.400 -0.027 0.000 0.747 482 E CB -1.358 28.321 29.700 -0.034 0.000 1.310 482 E HN 2.003 nan 8.360 nan 0.000 0.396 483 G N -0.784 108.005 108.800 -0.018 0.000 2.333 483 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.296 483 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.296 483 G C 0.152 175.041 174.900 -0.017 0.000 1.059 483 G CA 0.292 45.383 45.100 -0.015 0.000 1.050 483 G HN 0.971 nan 8.290 nan 0.000 0.508 484 V N -2.170 117.732 119.914 -0.020 0.000 2.735 484 V HA 0.397 4.514 4.120 -0.005 0.000 0.276 484 V C 0.249 176.331 176.094 -0.020 0.000 1.083 484 V CA -1.345 60.943 62.300 -0.021 0.000 0.923 484 V CB 1.223 33.029 31.823 -0.027 0.000 1.053 484 V HN 0.304 nan 8.190 nan 0.000 0.471 485 L N 3.990 125.205 121.223 -0.013 0.000 2.827 485 L HA 0.109 4.446 4.340 -0.005 0.000 0.293 485 L C 0.863 177.730 176.870 -0.005 0.000 1.156 485 L CA 1.228 56.063 54.840 -0.008 0.000 1.145 485 L CB -0.749 41.307 42.059 -0.006 0.000 1.474 485 L HN 0.582 nan 8.230 nan 0.000 0.442 486 K N 5.693 126.088 120.400 -0.009 0.000 2.174 486 K HA 0.363 4.680 4.320 -0.005 0.000 0.275 486 K C -2.102 174.507 176.600 0.016 0.000 1.015 486 K CA -1.707 54.578 56.287 -0.004 0.000 0.933 486 K CB 0.828 33.309 32.500 -0.032 0.000 1.025 486 K HN 0.220 nan 8.250 nan 0.000 0.463 487 P HA -0.003 nan 4.420 nan 0.000 0.270 487 P C -0.815 176.496 177.300 0.018 0.000 1.223 487 P CA 0.167 63.326 63.100 0.097 0.000 0.785 487 P CB 0.692 32.545 31.700 0.254 0.000 0.923 488 L N 0.714 121.943 121.223 0.010 0.000 2.334 488 L HA 0.605 4.942 4.340 -0.005 0.000 0.276 488 L C 0.828 177.614 176.870 -0.140 0.000 1.014 488 L CA -0.395 54.411 54.840 -0.056 0.000 0.815 488 L CB 2.049 44.094 42.059 -0.022 0.000 1.268 488 L HN 0.411 nan 8.230 nan 0.000 0.428 489 T N 0.861 115.324 114.554 -0.152 0.000 2.865 489 T HA 0.681 5.028 4.350 -0.005 0.000 0.294 489 T C -0.433 174.213 174.700 -0.091 0.000 1.119 489 T CA -0.181 61.818 62.100 -0.169 0.000 1.007 489 T CB 1.715 70.432 68.868 -0.252 0.000 1.225 489 T HN 0.713 nan 8.240 nan 0.000 0.515 490 A N 2.431 125.218 122.820 -0.055 0.000 2.615 490 A HA 0.377 4.694 4.320 -0.005 0.000 0.230 490 A C 0.374 177.942 177.584 -0.026 0.000 1.062 490 A CA 0.490 52.524 52.037 -0.005 0.000 0.758 490 A CB -0.326 18.693 19.000 0.033 0.000 0.995 490 A HN 0.847 nan 8.150 nan 0.000 0.511 491 D N -0.580 119.826 120.400 0.009 0.000 2.621 491 D HA 0.362 4.999 4.640 -0.005 0.000 0.255 491 D C -1.138 175.269 176.300 0.178 0.000 1.122 491 D CA -0.571 53.401 54.000 -0.048 0.000 1.096 491 D CB 0.233 40.972 40.800 -0.101 0.000 1.282 491 D HN 0.330 nan 8.370 nan 0.000 0.619 492 Y N 0.518 120.838 120.300 0.032 0.000 2.650 492 Y HA 0.217 4.764 4.550 -0.005 0.000 0.343 492 Y C -0.154 175.838 175.900 0.154 0.000 1.078 492 Y CA -0.895 57.316 58.100 0.185 0.000 1.356 492 Y CB -0.412 38.236 38.460 0.313 0.000 1.204 492 Y HN 0.072 nan 8.280 nan 0.000 0.508 493 D N 4.103 124.707 120.400 0.341 0.000 2.374 493 D HA 0.131 4.768 4.640 -0.005 0.000 0.240 493 D C 0.300 176.711 176.300 0.184 0.000 1.229 493 D CA 0.034 54.205 54.000 0.284 0.000 0.895 493 D CB 0.775 41.762 40.800 0.312 0.000 1.046 493 D HN 0.421 nan 8.370 nan 0.000 0.498 494 L N 2.252 123.473 121.223 -0.003 0.000 2.490 494 L HA -0.047 4.290 4.340 -0.005 0.000 0.274 494 L C 1.400 178.268 176.870 -0.003 0.000 1.201 494 L CA -0.192 54.492 54.840 -0.261 0.000 0.869 494 L CB 0.439 42.301 42.059 -0.328 0.000 1.123 494 L HN 0.386 nan 8.230 nan 0.000 0.484 495 F N 3.342 123.223 119.950 -0.115 0.000 2.473 495 F HA 0.414 4.940 4.527 -0.002 0.000 0.294 495 F C 0.719 176.510 175.800 -0.015 0.000 1.103 495 F CA 0.367 58.376 58.000 0.014 0.000 1.442 495 F CB 0.345 39.404 39.000 0.098 0.000 1.097 495 F HN 0.454 nan 8.300 nan 0.000 0.547 496 A N 0.039 123.029 122.820 0.284 0.000 2.583 496 A HA 0.557 4.874 4.320 -0.005 0.000 0.292 496 A C -2.049 175.604 177.584 0.115 0.000 1.045 496 A CA -0.679 51.462 52.037 0.174 0.000 0.672 496 A CB 0.371 19.663 19.000 0.486 0.000 1.283 496 A HN 0.106 nan 8.150 nan 0.000 0.419 497 L N 0.911 122.202 121.223 0.113 0.000 2.376 497 L HA 0.695 5.032 4.340 -0.005 0.000 0.275 497 L C 0.199 177.321 176.870 0.421 0.000 0.987 497 L CA -0.633 54.366 54.840 0.265 0.000 0.828 497 L CB 2.058 44.282 42.059 0.274 0.000 1.249 497 L HN 1.015 nan 8.230 nan 0.000 0.409 498 A N 5.670 128.729 122.820 0.399 0.000 2.801 498 A HA 0.586 4.903 4.320 -0.005 0.000 0.344 498 A C -2.483 175.299 177.584 0.330 0.000 1.322 498 A CA -1.393 50.871 52.037 0.379 0.000 0.913 498 A CB -0.171 19.037 19.000 0.346 0.000 1.140 498 A HN 0.301 nan 8.150 nan 0.000 0.487 499 P HA 0.152 nan 4.420 nan 0.000 0.274 499 P C 0.269 177.441 177.300 -0.213 0.000 1.231 499 P CA 0.122 63.110 63.100 -0.186 0.000 0.790 499 P CB 1.376 32.642 31.700 -0.724 0.000 0.951 500 S N 2.302 117.768 115.700 -0.390 0.000 2.580 500 S HA 0.110 4.577 4.470 -0.005 0.000 0.274 500 S C 1.544 175.919 174.600 -0.376 0.000 1.329 500 S CA -0.505 57.282 58.200 -0.687 0.000 1.036 500 S CB -0.052 62.649 63.200 -0.831 0.000 0.919 500 S HN 0.367 nan 8.310 nan 0.000 0.515 501 L N 2.721 123.777 121.223 -0.278 0.000 2.081 501 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 501 L C 2.994 179.759 176.870 -0.177 0.000 1.080 501 L CA 2.175 56.915 54.840 -0.166 0.000 0.754 501 L CB -1.002 41.008 42.059 -0.081 0.000 0.893 501 L HN 1.059 nan 8.230 nan 0.000 0.433 502 T N -3.944 110.492 114.554 -0.196 0.000 2.788 502 T HA -0.246 4.101 4.350 -0.005 0.000 0.268 502 T C 1.679 176.267 174.700 -0.186 0.000 1.044 502 T CA 1.326 63.321 62.100 -0.175 0.000 1.139 502 T CB -0.312 68.462 68.868 -0.155 0.000 0.867 502 T HN 0.199 nan 8.240 nan 0.000 0.454 503 E N 0.799 120.871 120.200 -0.212 0.000 2.268 503 E HA 0.034 4.381 4.350 -0.005 0.000 0.195 503 E C 1.625 178.098 176.600 -0.212 0.000 0.995 503 E CA 0.413 56.695 56.400 -0.197 0.000 0.836 503 E CB -0.478 29.097 29.700 -0.208 0.000 0.763 503 E HN 0.548 nan 8.360 nan 0.000 0.491 504 I N 0.258 120.687 120.570 -0.235 0.000 2.584 504 I HA -0.089 4.078 4.170 -0.005 0.000 0.255 504 I C 1.984 178.010 176.117 -0.153 0.000 1.145 504 I CA 0.715 61.889 61.300 -0.210 0.000 1.462 504 I CB -0.247 37.634 38.000 -0.198 0.000 1.102 504 I HN -0.022 nan 8.210 nan 0.000 0.433 505 K N 1.647 121.941 120.400 -0.178 0.000 2.147 505 K HA -0.156 4.161 4.320 -0.005 0.000 0.205 505 K C 1.797 178.247 176.600 -0.250 0.000 1.049 505 K CA 1.664 57.806 56.287 -0.243 0.000 0.936 505 K CB -0.192 32.123 32.500 -0.307 0.000 0.722 505 K HN 0.228 nan 8.250 nan 0.000 0.446 506 K N -0.202 120.078 120.400 -0.200 0.000 2.283 506 K HA -0.130 4.187 4.320 -0.005 0.000 0.202 506 K C 2.122 178.629 176.600 -0.156 0.000 1.048 506 K CA 1.198 57.385 56.287 -0.167 0.000 0.948 506 K CB -0.038 32.386 32.500 -0.127 0.000 0.742 506 K HN 0.166 nan 8.250 nan 0.000 0.458 507 Q N 1.198 120.905 119.800 -0.154 0.000 2.230 507 Q HA 0.022 4.360 4.340 -0.005 0.000 0.202 507 Q C 0.214 176.026 176.000 -0.312 0.000 0.963 507 Q CA 0.735 56.454 55.803 -0.139 0.000 0.866 507 Q CB 0.184 28.887 28.738 -0.058 0.000 0.931 507 Q HN 0.218 nan 8.270 nan 0.000 0.452 508 I N 3.217 123.575 120.570 -0.352 0.000 2.474 508 I HA 0.174 4.341 4.170 -0.005 0.000 0.287 508 I C -1.953 173.934 176.117 -0.384 0.000 1.048 508 I CA -2.090 58.870 61.300 -0.567 0.000 1.383 508 I CB 0.947 38.831 38.000 -0.194 0.000 1.412 508 I HN 0.122 nan 8.210 nan 0.000 0.531 509 P HA 0.074 nan 4.420 nan 0.000 0.284 509 P C 0.154 177.438 177.300 -0.027 0.000 1.343 509 P CA -0.353 62.652 63.100 -0.158 0.000 0.826 509 P CB 1.284 32.914 31.700 -0.117 0.000 0.956 510 Q N 3.508 123.293 119.800 -0.025 0.000 2.208 510 Q HA -0.258 4.079 4.340 -0.005 0.000 0.219 510 Q C 1.798 177.862 176.000 0.108 0.000 1.027 510 Q CA 2.509 58.334 55.803 0.037 0.000 0.925 510 Q CB -0.384 28.358 28.738 0.007 0.000 1.006 510 Q HN 0.643 nan 8.270 nan 0.000 0.415 511 K N 0.098 120.545 120.400 0.078 0.000 2.009 511 K HA -0.147 4.170 4.320 -0.005 0.000 0.210 511 K C 1.906 178.577 176.600 0.119 0.000 1.049 511 K CA 1.463 57.803 56.287 0.088 0.000 0.929 511 K CB -0.426 32.111 32.500 0.062 0.000 0.714 511 K HN 0.248 nan 8.250 nan 0.000 0.440 512 E N 0.603 120.888 120.200 0.141 0.000 2.023 512 E HA -0.228 4.119 4.350 -0.005 0.000 0.196 512 E C 1.943 178.661 176.600 0.196 0.000 1.003 512 E CA 1.658 58.160 56.400 0.171 0.000 0.809 512 E CB -0.368 29.480 29.700 0.247 0.000 0.755 512 E HN 0.423 nan 8.360 nan 0.000 0.449 513 W N 2.309 123.644 121.300 0.058 0.000 2.304 513 W HA -0.256 4.400 4.660 -0.006 0.000 0.315 513 W C 1.827 178.364 176.519 0.030 0.000 1.233 513 W CA 2.224 59.597 57.345 0.046 0.000 1.261 513 W CB -0.358 29.117 29.460 0.024 0.000 1.150 513 W HN 0.080 nan 8.180 nan 0.000 0.494 514 D N -0.290 120.283 120.400 0.289 0.000 2.108 514 D HA -0.283 4.355 4.640 -0.005 0.000 0.190 514 D C 2.002 178.312 176.300 0.016 0.000 0.995 514 D CA 2.089 56.181 54.000 0.152 0.000 0.834 514 D CB -0.832 40.052 40.800 0.140 0.000 0.967 514 D HN 0.063 nan 8.370 nan 0.000 0.446 515 K N 0.363 120.782 120.400 0.032 0.000 2.366 515 K HA -0.157 4.160 4.320 -0.005 0.000 0.202 515 K C 1.420 177.989 176.600 -0.052 0.000 1.045 515 K CA 0.820 57.107 56.287 -0.001 0.000 0.934 515 K CB 0.119 32.632 32.500 0.022 0.000 0.746 515 K HN 0.078 nan 8.250 nan 0.000 0.470 516 V N 0.070 119.914 119.914 -0.116 0.000 2.672 516 V HA -0.125 3.992 4.120 -0.005 0.000 0.242 516 V C 2.141 178.077 176.094 -0.263 0.000 1.059 516 V CA 1.099 63.285 62.300 -0.191 0.000 1.081 516 V CB 0.471 32.141 31.823 -0.254 0.000 0.752 516 V HN 0.319 nan 8.190 nan 0.000 0.472 517 V N -0.863 118.818 119.914 -0.389 0.000 2.667 517 V HA -0.008 4.109 4.120 -0.005 0.000 0.252 517 V C 1.042 177.031 176.094 -0.176 0.000 1.065 517 V CA 1.527 63.605 62.300 -0.371 0.000 1.083 517 V CB -1.297 30.196 31.823 -0.550 0.000 0.692 517 V HN 0.653 nan 8.190 nan 0.000 0.468 518 N N 1.626 120.256 118.700 -0.116 0.000 3.243 518 N HA 0.203 4.940 4.740 -0.005 0.000 0.310 518 N C -0.025 175.452 175.510 -0.056 0.000 1.313 518 N CA 0.200 53.216 53.050 -0.057 0.000 1.204 518 N CB 0.182 38.654 38.487 -0.026 0.000 1.483 518 N HN 0.562 nan 8.380 nan 0.000 0.553 519 T N -0.379 114.133 114.554 -0.069 0.000 2.916 519 T HA 0.392 4.739 4.350 -0.005 0.000 0.292 519 T C -1.511 173.162 174.700 -0.044 0.000 1.064 519 T CA -1.816 60.249 62.100 -0.057 0.000 1.011 519 T CB 1.648 70.472 68.868 -0.075 0.000 1.152 519 T HN 0.059 nan 8.240 nan 0.000 0.510 520 P HA 0.129 nan 4.420 nan 0.000 0.218 520 P C 0.212 177.496 177.300 -0.026 0.000 1.151 520 P CA 0.094 63.180 63.100 -0.024 0.000 0.850 520 P CB 0.138 31.828 31.700 -0.017 0.000 0.801 521 N N 1.378 120.059 118.700 -0.032 0.000 2.406 521 N HA 0.039 4.776 4.740 -0.005 0.000 0.274 521 N C 0.904 176.390 175.510 -0.039 0.000 1.249 521 N CA 0.214 53.244 53.050 -0.034 0.000 0.951 521 N CB 0.507 38.971 38.487 -0.039 0.000 1.241 521 N HN -0.014 nan 8.380 nan 0.000 0.485 522 S N 2.506 118.188 115.700 -0.031 0.000 2.392 522 S HA -0.204 4.263 4.470 -0.005 0.000 0.232 522 S C 1.685 176.264 174.600 -0.034 0.000 1.041 522 S CA 0.857 59.040 58.200 -0.029 0.000 1.026 522 S CB 0.037 63.228 63.200 -0.015 0.000 0.845 522 S HN 0.555 nan 8.310 nan 0.000 0.465 523 L N 1.515 122.715 121.223 -0.039 0.000 2.127 523 L HA 0.188 4.525 4.340 -0.005 0.000 0.203 523 L C 2.201 179.043 176.870 -0.046 0.000 1.080 523 L CA 1.607 56.422 54.840 -0.041 0.000 0.768 523 L CB -0.756 41.270 42.059 -0.054 0.000 0.924 523 L HN 0.256 nan 8.230 nan 0.000 0.444 524 E N -0.322 119.848 120.200 -0.050 0.000 2.153 524 E HA -0.294 4.053 4.350 -0.005 0.000 0.194 524 E C 2.153 178.716 176.600 -0.062 0.000 0.988 524 E CA 1.172 57.541 56.400 -0.052 0.000 0.811 524 E CB -0.025 29.646 29.700 -0.049 0.000 0.746 524 E HN 0.475 nan 8.360 nan 0.000 0.466 525 K N 0.754 121.111 120.400 -0.071 0.000 2.001 525 K HA -0.308 4.010 4.320 -0.005 0.000 0.214 525 K C 2.351 178.894 176.600 -0.095 0.000 1.050 525 K CA 2.115 58.342 56.287 -0.101 0.000 0.934 525 K CB -0.258 32.182 32.500 -0.099 0.000 0.718 525 K HN 0.150 nan 8.250 nan 0.000 0.443 526 Q N 0.824 120.588 119.800 -0.060 0.000 2.062 526 Q HA -0.269 4.068 4.340 -0.005 0.000 0.209 526 Q C 2.172 178.153 176.000 -0.032 0.000 0.996 526 Q CA 2.156 57.938 55.803 -0.035 0.000 0.859 526 Q CB -0.108 28.621 28.738 -0.015 0.000 0.920 526 Q HN 0.275 nan 8.270 nan 0.000 0.415 527 K N -0.717 119.662 120.400 -0.035 0.000 1.991 527 K HA -0.167 4.150 4.320 -0.005 0.000 0.212 527 K C 2.068 178.645 176.600 -0.038 0.000 1.049 527 K CA 1.558 57.827 56.287 -0.029 0.000 0.932 527 K CB -0.667 31.814 32.500 -0.033 0.000 0.717 527 K HN 0.408 nan 8.250 nan 0.000 0.441 528 G N 0.536 109.301 108.800 -0.059 0.000 2.507 528 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.221 528 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.221 528 G C 1.452 176.307 174.900 -0.075 0.000 1.119 528 G CA 1.290 46.346 45.100 -0.073 0.000 0.751 528 G HN 0.246 nan 8.290 nan 0.000 0.574 529 V N 0.500 120.364 119.914 -0.083 0.000 2.273 529 V HA -0.134 3.983 4.120 -0.005 0.000 0.242 529 V C 3.086 179.207 176.094 0.045 0.000 1.035 529 V CA 2.286 64.559 62.300 -0.044 0.000 1.013 529 V CB -1.086 30.712 31.823 -0.042 0.000 0.652 529 V HN 0.380 nan 8.190 nan 0.000 0.452 530 T N 0.690 115.263 114.554 0.032 0.000 2.653 530 T HA -0.239 4.108 4.350 -0.005 0.000 0.268 530 T C 1.844 176.566 174.700 0.037 0.000 1.035 530 T CA 1.900 64.027 62.100 0.044 0.000 1.154 530 T CB -0.445 68.440 68.868 0.028 0.000 0.862 530 T HN 0.390 nan 8.240 nan 0.000 0.441 531 N N 0.954 119.661 118.700 0.012 0.000 2.166 531 N HA 0.020 4.757 4.740 -0.005 0.000 0.186 531 N C 1.916 177.427 175.510 0.002 0.000 1.019 531 N CA 0.780 53.825 53.050 -0.007 0.000 0.856 531 N CB -0.480 37.991 38.487 -0.026 0.000 0.993 531 N HN 0.344 nan 8.380 nan 0.000 0.426 532 L N 0.964 122.217 121.223 0.049 0.000 2.017 532 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 532 L C 2.326 179.306 176.870 0.183 0.000 1.073 532 L CA 0.835 55.757 54.840 0.137 0.000 0.745 532 L CB -0.337 41.871 42.059 0.248 0.000 0.894 532 L HN 0.234 nan 8.230 nan 0.000 0.432 533 L N -0.155 121.169 121.223 0.168 0.000 2.201 533 L HA -0.205 4.132 4.340 -0.005 0.000 0.212 533 L C 2.270 179.205 176.870 0.107 0.000 1.105 533 L CA 1.736 56.668 54.840 0.153 0.000 0.775 533 L CB -0.403 41.737 42.059 0.135 0.000 0.913 533 L HN 0.266 nan 8.230 nan 0.000 0.440 534 I N -0.199 120.409 120.570 0.063 0.000 2.162 534 I HA -0.251 3.916 4.170 -0.005 0.000 0.238 534 I C 2.636 178.753 176.117 0.001 0.000 1.076 534 I CA 0.735 62.051 61.300 0.028 0.000 1.353 534 I CB -0.383 37.614 38.000 -0.005 0.000 1.063 534 I HN 0.206 nan 8.210 nan 0.000 0.408 535 K N 1.186 121.546 120.400 -0.068 0.000 1.988 535 K HA -0.243 4.074 4.320 -0.005 0.000 0.221 535 K C 1.881 178.377 176.600 -0.174 0.000 1.053 535 K CA 2.186 58.349 56.287 -0.207 0.000 0.959 535 K CB -0.539 31.715 32.500 -0.411 0.000 0.728 535 K HN 0.252 nan 8.250 nan 0.000 0.447 536 Y N -0.872 119.479 120.300 0.086 0.000 2.502 536 Y HA 0.126 4.673 4.550 -0.004 0.000 0.295 536 Y C 1.828 177.806 175.900 0.130 0.000 1.193 536 Y CA 0.598 58.760 58.100 0.104 0.000 1.295 536 Y CB 0.339 38.849 38.460 0.083 0.000 1.059 536 Y HN 0.341 nan 8.280 nan 0.000 0.514 537 G N -1.725 107.222 108.800 0.244 0.000 2.408 537 G HA2 0.093 4.050 3.960 -0.005 0.000 0.190 537 G HA3 0.093 4.050 3.960 -0.005 0.000 0.190 537 G C 1.090 176.175 174.900 0.309 0.000 1.377 537 G CA 0.024 45.259 45.100 0.224 0.000 0.690 537 G HN 0.273 nan 8.290 nan 0.000 1.014 538 I N 0.705 121.390 120.570 0.192 0.000 3.708 538 I HA 0.204 4.371 4.170 -0.005 0.000 0.302 538 I C 0.908 177.023 176.117 -0.003 0.000 1.255 538 I CA 0.048 61.428 61.300 0.133 0.000 1.362 538 I CB 0.606 38.646 38.000 0.066 0.000 1.100 538 I HN 0.100 nan 8.210 nan 0.000 0.434 539 E N 2.829 123.036 120.200 0.012 0.000 2.360 539 E HA 0.167 4.514 4.350 -0.005 0.000 0.269 539 E C -0.397 176.161 176.600 -0.071 0.000 1.022 539 E CA -0.162 56.203 56.400 -0.060 0.000 0.887 539 E CB 0.632 30.301 29.700 -0.052 0.000 0.990 539 E HN 0.172 nan 8.360 nan 0.000 0.426 540 R N 3.748 124.163 120.500 -0.141 0.000 2.435 540 R HA 0.302 4.639 4.340 -0.005 0.000 0.308 540 R C -0.685 175.543 176.300 -0.120 0.000 0.975 540 R CA -0.825 55.188 56.100 -0.145 0.000 0.867 540 R CB 1.379 31.548 30.300 -0.218 0.000 1.171 540 R HN 0.349 nan 8.270 nan 0.000 0.470 541 K N 3.219 123.565 120.400 -0.090 0.000 2.123 541 K HA 0.486 4.803 4.320 -0.005 0.000 0.248 541 K C -2.430 174.127 176.600 -0.071 0.000 0.969 541 K CA -1.992 54.251 56.287 -0.074 0.000 0.882 541 K CB 1.536 34.005 32.500 -0.053 0.000 1.080 541 K HN 0.306 nan 8.250 nan 0.000 0.441 542 P HA 0.202 nan 4.420 nan 0.000 0.281 542 P C -1.006 176.272 177.300 -0.037 0.000 1.249 542 P CA -0.151 62.917 63.100 -0.052 0.000 0.810 542 P CB 1.094 32.766 31.700 -0.047 0.000 1.008 543 D N -0.025 120.358 120.400 -0.030 0.000 2.619 543 D HA 0.136 4.773 4.640 -0.005 0.000 0.241 543 D C 1.272 177.569 176.300 -0.005 0.000 1.087 543 D CA -0.383 53.606 54.000 -0.018 0.000 0.851 543 D CB 2.243 43.030 40.800 -0.022 0.000 1.474 543 D HN 0.271 nan 8.370 nan 0.000 0.478 544 S N 1.460 117.162 115.700 0.003 0.000 2.370 544 S HA -0.208 4.260 4.470 -0.005 0.000 0.226 544 S C 1.766 176.379 174.600 0.022 0.000 1.033 544 S CA 2.123 60.333 58.200 0.017 0.000 1.011 544 S CB -0.631 62.580 63.200 0.018 0.000 0.852 544 S HN 0.665 nan 8.310 nan 0.000 0.457 545 T N 0.726 115.287 114.554 0.013 0.000 2.755 545 T HA 0.143 4.490 4.350 -0.005 0.000 0.251 545 T C 1.227 175.933 174.700 0.009 0.000 1.044 545 T CA 0.426 62.532 62.100 0.010 0.000 1.154 545 T CB -0.552 68.317 68.868 0.003 0.000 0.866 545 T HN 0.382 nan 8.240 nan 0.000 0.416 546 K N 2.162 122.564 120.400 0.004 0.000 2.862 546 K HA 0.479 4.797 4.320 -0.005 0.000 0.229 546 K C 1.174 177.793 176.600 0.031 0.000 1.107 546 K CA 0.007 56.303 56.287 0.016 0.000 1.222 546 K CB -0.245 32.248 32.500 -0.012 0.000 1.067 546 K HN 0.647 nan 8.250 nan 0.000 0.464 547 G N 0.914 109.729 108.800 0.025 0.000 2.564 547 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.273 547 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.273 547 G C -0.348 174.534 174.900 -0.030 0.000 1.242 547 G CA -0.320 44.780 45.100 -0.000 0.000 0.951 547 G HN 0.269 nan 8.290 nan 0.000 0.564 548 T N 1.502 116.024 114.554 -0.055 0.000 2.767 548 T HA 0.653 5.000 4.350 -0.005 0.000 0.284 548 T C 0.264 174.910 174.700 -0.090 0.000 0.973 548 T CA 0.474 62.529 62.100 -0.075 0.000 0.996 548 T CB 1.002 69.815 68.868 -0.093 0.000 0.927 548 T HN 1.592 nan 8.240 nan 0.000 0.456 549 L N -0.339 120.821 121.223 -0.105 0.000 2.869 549 L HA 0.790 5.127 4.340 -0.005 0.000 0.265 549 L C -0.382 176.386 176.870 -0.170 0.000 1.011 549 L CA -1.135 53.619 54.840 -0.143 0.000 0.913 549 L CB 1.560 43.525 42.059 -0.157 0.000 1.490 549 L HN 0.531 nan 8.230 nan 0.000 0.410 550 S N 0.225 115.772 115.700 -0.255 0.000 2.626 550 S HA 0.293 4.760 4.470 -0.005 0.000 0.257 550 S C 0.639 175.082 174.600 -0.262 0.000 1.288 550 S CA 0.406 58.452 58.200 -0.257 0.000 0.980 550 S CB 0.690 63.639 63.200 -0.418 0.000 0.975 550 S HN 0.899 nan 8.310 nan 0.000 0.577 551 N N 0.143 118.771 118.700 -0.119 0.000 2.173 551 N HA 0.006 4.743 4.740 -0.005 0.000 0.184 551 N C 1.819 177.309 175.510 -0.033 0.000 1.025 551 N CA 1.279 54.310 53.050 -0.031 0.000 0.852 551 N CB -0.226 38.316 38.487 0.091 0.000 0.998 551 N HN 0.849 nan 8.380 nan 0.000 0.427 552 W N 1.816 123.147 121.300 0.052 0.000 2.358 552 W HA -0.103 4.556 4.660 -0.002 0.000 0.303 552 W C 1.282 177.822 176.519 0.034 0.000 1.208 552 W CA 0.576 57.947 57.345 0.043 0.000 1.274 552 W CB -1.025 28.465 29.460 0.050 0.000 1.138 552 W HN 0.107 nan 8.180 nan 0.000 0.515 553 Q N 1.258 120.293 119.800 -1.275 0.000 2.197 553 Q HA -0.277 4.060 4.340 -0.005 0.000 0.211 553 Q C 2.258 178.004 176.000 -0.423 0.000 0.993 553 Q CA 2.685 57.807 55.803 -1.134 0.000 0.883 553 Q CB -0.424 27.709 28.738 -1.008 0.000 0.916 553 Q HN 0.488 nan 8.270 nan 0.000 0.418 554 K N 0.882 121.120 120.400 -0.270 0.000 2.021 554 K HA -0.196 4.121 4.320 -0.005 0.000 0.205 554 K C 2.279 178.848 176.600 -0.052 0.000 1.047 554 K CA 1.299 57.509 56.287 -0.127 0.000 0.943 554 K CB -0.036 32.413 32.500 -0.086 0.000 0.725 554 K HN 0.251 nan 8.250 nan 0.000 0.439 555 Q N 0.646 120.447 119.800 0.002 0.000 2.045 555 Q HA -0.284 4.053 4.340 -0.005 0.000 0.206 555 Q C 2.115 178.147 176.000 0.053 0.000 0.991 555 Q CA 2.249 58.081 55.803 0.048 0.000 0.851 555 Q CB -0.628 28.170 28.738 0.100 0.000 0.911 555 Q HN 0.369 nan 8.270 nan 0.000 0.418 556 M N 0.367 120.021 119.600 0.090 0.000 2.267 556 M HA -0.086 4.391 4.480 -0.005 0.000 0.263 556 M C 1.743 178.054 176.300 0.019 0.000 1.063 556 M CA 1.355 56.715 55.300 0.099 0.000 1.090 556 M CB -0.200 32.526 32.600 0.208 0.000 1.392 556 M HN 0.353 nan 8.290 nan 0.000 0.422 557 L N 0.084 121.286 121.223 -0.034 0.000 2.109 557 L HA -0.126 4.212 4.340 -0.005 0.000 0.207 557 L C 1.640 178.498 176.870 -0.019 0.000 1.086 557 L CA 1.792 56.601 54.840 -0.052 0.000 0.760 557 L CB -0.678 41.331 42.059 -0.084 0.000 0.910 557 L HN 0.294 nan 8.230 nan 0.000 0.437 558 D N -0.896 119.497 120.400 -0.012 0.000 2.091 558 D HA -0.111 4.526 4.640 -0.005 0.000 0.199 558 D C 2.220 178.516 176.300 -0.005 0.000 0.980 558 D CA 0.715 54.708 54.000 -0.012 0.000 0.831 558 D CB -0.190 40.603 40.800 -0.012 0.000 0.987 558 D HN 0.084 nan 8.370 nan 0.000 0.460 559 R N 0.585 121.092 120.500 0.013 0.000 2.170 559 R HA -0.094 4.243 4.340 -0.005 0.000 0.242 559 R C 2.392 178.734 176.300 0.070 0.000 1.145 559 R CA 0.368 56.483 56.100 0.025 0.000 0.984 559 R CB -0.903 29.430 30.300 0.056 0.000 0.869 559 R HN 0.348 nan 8.270 nan 0.000 0.455 560 L N 0.536 121.814 121.223 0.092 0.000 2.005 560 L HA -0.174 4.164 4.340 -0.005 0.000 0.207 560 L C 2.085 179.125 176.870 0.283 0.000 1.072 560 L CA 1.290 56.260 54.840 0.216 0.000 0.744 560 L CB -0.594 41.506 42.059 0.068 0.000 0.895 560 L HN 0.197 nan 8.230 nan 0.000 0.433 561 N N 0.218 118.995 118.700 0.129 0.000 2.058 561 N HA -0.250 4.487 4.740 -0.005 0.000 0.191 561 N C 1.712 177.210 175.510 -0.021 0.000 1.037 561 N CA 1.667 54.751 53.050 0.056 0.000 0.848 561 N CB -0.298 38.197 38.487 0.013 0.000 1.021 561 N HN 0.407 nan 8.380 nan 0.000 0.422 562 E N 1.206 121.344 120.200 -0.103 0.000 2.065 562 E HA -0.234 4.113 4.350 -0.005 0.000 0.201 562 E C 1.900 178.306 176.600 -0.324 0.000 1.016 562 E CA 1.766 57.964 56.400 -0.337 0.000 0.818 562 E CB -0.200 29.245 29.700 -0.424 0.000 0.749 562 E HN 0.294 nan 8.360 nan 0.000 0.453 563 A N 0.855 123.602 122.820 -0.122 0.000 1.917 563 A HA -0.200 4.117 4.320 -0.005 0.000 0.219 563 A C 2.388 179.979 177.584 0.012 0.000 1.182 563 A CA 2.215 54.251 52.037 -0.000 0.000 0.633 563 A CB -1.023 18.055 19.000 0.131 0.000 0.819 563 A HN 0.477 nan 8.150 nan 0.000 0.448 564 V N -3.376 116.526 119.914 -0.021 0.000 3.636 564 V HA 0.239 4.357 4.120 -0.005 0.000 0.279 564 V C 1.380 177.499 176.094 0.042 0.000 1.263 564 V CA 1.805 64.053 62.300 -0.087 0.000 1.182 564 V CB -0.570 31.003 31.823 -0.416 0.000 0.955 564 V HN 0.513 nan 8.190 nan 0.000 0.443 565 K N -0.938 119.505 120.400 0.072 0.000 2.435 565 K HA 0.301 4.618 4.320 -0.005 0.000 0.199 565 K C 1.306 178.061 176.600 0.257 0.000 1.153 565 K CA -0.113 56.267 56.287 0.155 0.000 0.974 565 K CB 0.268 32.824 32.500 0.093 0.000 0.997 565 K HN 0.533 nan 8.250 nan 0.000 0.547 566 Y N 0.134 120.473 120.300 0.065 0.000 2.470 566 Y HA -0.024 4.523 4.550 -0.004 0.000 0.302 566 Y C 1.656 177.585 175.900 0.048 0.000 1.194 566 Y CA -0.057 58.072 58.100 0.049 0.000 1.271 566 Y CB 0.706 39.194 38.460 0.048 0.000 1.092 566 Y HN 0.145 nan 8.280 nan 0.000 0.513 567 T N -1.830 112.850 114.554 0.209 0.000 3.114 567 T HA 0.273 4.620 4.350 -0.005 0.000 0.240 567 T C 1.368 176.139 174.700 0.119 0.000 0.983 567 T CA 1.081 63.264 62.100 0.139 0.000 1.151 567 T CB 0.342 69.286 68.868 0.127 0.000 0.974 567 T HN 0.377 nan 8.240 nan 0.000 0.442 568 G N 0.033 108.922 108.800 0.150 0.000 4.569 568 G HA2 0.067 4.024 3.960 -0.005 0.000 0.221 568 G HA3 0.067 4.024 3.960 -0.005 0.000 0.221 568 G C -0.616 174.381 174.900 0.162 0.000 0.778 568 G CA -0.431 44.741 45.100 0.120 0.000 1.115 568 G HN 0.439 nan 8.290 nan 0.000 0.774 569 Y N 2.530 122.866 120.300 0.060 0.000 2.319 569 Y HA 0.499 5.046 4.550 -0.006 0.000 0.328 569 Y C 1.274 177.179 175.900 0.010 0.000 1.133 569 Y CA 0.471 58.594 58.100 0.039 0.000 1.265 569 Y CB 1.783 40.245 38.460 0.004 0.000 1.218 569 Y HN 0.148 nan 8.280 nan 0.000 0.508 570 T N 0.276 114.505 114.554 -0.542 0.000 3.200 570 T HA 0.258 4.605 4.350 -0.005 0.000 0.284 570 T C 1.013 175.332 174.700 -0.634 0.000 1.009 570 T CA 0.186 62.019 62.100 -0.444 0.000 0.907 570 T CB -0.259 68.478 68.868 -0.218 0.000 1.120 570 T HN 0.727 nan 8.240 nan 0.000 0.534 571 G N -0.072 107.911 108.800 -1.362 0.000 3.233 571 G HA2 0.544 4.501 3.960 -0.005 0.000 0.234 571 G HA3 0.544 4.501 3.960 -0.005 0.000 0.234 571 G C 0.992 175.621 174.900 -0.453 0.000 1.137 571 G CA 0.034 44.634 45.100 -0.834 0.000 0.763 571 G HN 1.029 nan 8.290 nan 0.000 0.549 572 G N 0.428 108.975 108.800 -0.422 0.000 2.848 572 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.246 572 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.246 572 G C -0.906 174.045 174.900 0.084 0.000 1.374 572 G CA -0.011 45.028 45.100 -0.102 0.000 0.982 572 G HN 0.316 nan 8.290 nan 0.000 0.563 573 D N 0.160 120.616 120.400 0.093 0.000 2.198 573 D HA 0.574 5.211 4.640 -0.005 0.000 0.247 573 D C 0.718 177.029 176.300 0.018 0.000 1.010 573 D CA 0.114 54.149 54.000 0.057 0.000 0.880 573 D CB 2.065 42.858 40.800 -0.012 0.000 1.209 573 D HN 0.512 nan 8.370 nan 0.000 0.451 574 V N 1.449 121.283 119.914 -0.133 0.000 3.645 574 V HA 0.103 4.220 4.120 -0.005 0.000 0.275 574 V C -0.226 175.702 176.094 -0.277 0.000 1.356 574 V CA 0.534 62.595 62.300 -0.399 0.000 1.051 574 V CB 0.678 31.979 31.823 -0.870 0.000 0.828 574 V HN 0.297 nan 8.190 nan 0.000 0.441 575 V N 1.785 121.633 119.914 -0.110 0.000 2.325 575 V HA 0.356 4.474 4.120 -0.005 0.000 0.280 575 V C 0.498 176.499 176.094 -0.154 0.000 1.016 575 V CA -0.237 62.020 62.300 -0.073 0.000 0.818 575 V CB 1.035 32.877 31.823 0.032 0.000 1.019 575 V HN 0.473 nan 8.190 nan 0.000 0.434 576 N N 2.589 121.115 118.700 -0.290 0.000 2.258 576 N HA 0.033 4.770 4.740 -0.005 0.000 0.183 576 N C 0.416 175.803 175.510 -0.206 0.000 1.029 576 N CA 0.613 53.509 53.050 -0.256 0.000 0.857 576 N CB 0.140 38.468 38.487 -0.264 0.000 1.008 576 N HN 0.848 nan 8.380 nan 0.000 0.433 577 H N -0.716 118.333 119.070 -0.035 0.000 2.850 577 H HA 0.651 5.206 4.556 -0.003 0.000 0.297 577 H C 0.612 175.897 175.328 -0.072 0.000 1.508 577 H CA -0.943 55.075 56.048 -0.050 0.000 1.513 577 H CB -0.272 29.466 29.762 -0.040 0.000 1.803 577 H HN 0.008 nan 8.280 nan 0.000 0.830 578 G N -0.920 107.971 108.800 0.153 0.000 2.553 578 G HA2 0.390 4.347 3.960 -0.005 0.000 0.278 578 G HA3 0.390 4.347 3.960 -0.005 0.000 0.278 578 G C -0.454 174.463 174.900 0.028 0.000 1.349 578 G CA -0.327 44.780 45.100 0.012 0.000 1.037 578 G HN 0.923 nan 8.290 nan 0.000 0.508 579 T N -1.931 112.585 114.554 -0.063 0.000 2.832 579 T HA 0.248 4.595 4.350 -0.005 0.000 0.296 579 T C 1.055 175.679 174.700 -0.126 0.000 0.968 579 T CA 0.038 62.086 62.100 -0.086 0.000 1.107 579 T CB 1.710 70.501 68.868 -0.129 0.000 0.916 579 T HN 0.628 nan 8.240 nan 0.000 0.517 580 E N 1.771 121.885 120.200 -0.143 0.000 2.444 580 E HA -0.265 4.082 4.350 -0.005 0.000 0.205 580 E C 1.551 177.975 176.600 -0.294 0.000 1.054 580 E CA 1.350 57.627 56.400 -0.203 0.000 0.873 580 E CB -0.358 29.228 29.700 -0.190 0.000 0.793 580 E HN 0.618 nan 8.360 nan 0.000 0.549 581 Q N -0.117 119.507 119.800 -0.294 0.000 2.482 581 Q HA -0.016 4.321 4.340 -0.005 0.000 0.209 581 Q C 0.497 176.399 176.000 -0.165 0.000 0.961 581 Q CA 0.776 56.407 55.803 -0.286 0.000 0.945 581 Q CB 0.404 28.951 28.738 -0.318 0.000 1.012 581 Q HN 0.476 nan 8.270 nan 0.000 0.515 582 D N -0.509 119.799 120.400 -0.153 0.000 2.469 582 D HA -0.025 4.612 4.640 -0.005 0.000 0.213 582 D C 0.104 176.298 176.300 -0.176 0.000 1.135 582 D CA -0.039 53.867 54.000 -0.156 0.000 0.834 582 D CB 0.248 40.978 40.800 -0.115 0.000 1.009 582 D HN 0.108 nan 8.370 nan 0.000 0.507 583 N N 2.036 120.624 118.700 -0.186 0.000 3.103 583 N HA -0.040 4.698 4.740 -0.005 0.000 0.305 583 N C 0.855 176.255 175.510 -0.184 0.000 1.232 583 N CA 0.253 53.213 53.050 -0.150 0.000 1.190 583 N CB -0.015 38.394 38.487 -0.131 0.000 1.461 583 N HN 0.065 nan 8.380 nan 0.000 0.538 584 E N 0.310 120.392 120.200 -0.196 0.000 2.204 584 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 584 E C 0.912 177.381 176.600 -0.219 0.000 0.989 584 E CA 0.880 57.141 56.400 -0.232 0.000 0.824 584 E CB 0.257 29.829 29.700 -0.214 0.000 0.756 584 E HN 0.677 nan 8.360 nan 0.000 0.477 585 E N -0.111 119.979 120.200 -0.184 0.000 2.021 585 E HA -0.044 4.304 4.350 -0.005 0.000 0.189 585 E C 0.330 176.619 176.600 -0.519 0.000 0.980 585 E CA 0.688 56.902 56.400 -0.309 0.000 0.803 585 E CB 0.138 29.732 29.700 -0.177 0.000 0.766 585 E HN 0.160 nan 8.360 nan 0.000 0.449 586 F N 1.486 121.371 119.950 -0.108 0.000 2.798 586 F HA 0.250 4.766 4.527 -0.018 0.000 0.333 586 F C -2.199 173.546 175.800 -0.092 0.000 1.324 586 F CA -2.436 55.511 58.000 -0.089 0.000 1.183 586 F CB 0.565 39.518 39.000 -0.079 0.000 1.132 586 F HN -0.124 nan 8.300 nan 0.000 0.521 587 P HA 0.012 nan 4.420 nan 0.000 0.267 587 P C -0.425 176.871 177.300 -0.007 0.000 1.200 587 P CA 0.392 63.455 63.100 -0.061 0.000 0.772 587 P CB 1.309 32.918 31.700 -0.151 0.000 0.855 588 E N 1.070 121.272 120.200 0.004 0.000 2.343 588 E HA 0.336 4.683 4.350 -0.005 0.000 0.270 588 E C -0.691 175.888 176.600 -0.034 0.000 0.895 588 E CA -1.049 55.354 56.400 0.005 0.000 0.767 588 E CB 2.463 32.192 29.700 0.048 0.000 1.248 588 E HN 0.375 nan 8.360 nan 0.000 0.440 589 K N 2.184 122.512 120.400 -0.120 0.000 2.281 589 K HA 0.241 4.558 4.320 -0.005 0.000 0.272 589 K C -1.446 175.164 176.600 0.016 0.000 1.048 589 K CA -0.397 55.721 56.287 -0.281 0.000 0.898 589 K CB 0.516 32.715 32.500 -0.500 0.000 1.128 589 K HN 0.380 nan 8.250 nan 0.000 0.460 590 D N 3.056 123.613 120.400 0.261 0.000 2.256 590 D HA 0.182 4.819 4.640 -0.005 0.000 0.240 590 D C 0.652 177.176 176.300 0.373 0.000 1.062 590 D CA -0.695 53.483 54.000 0.297 0.000 0.832 590 D CB 1.447 42.447 40.800 0.333 0.000 1.135 590 D HN 0.375 nan 8.370 nan 0.000 0.484 591 N N 1.617 120.466 118.700 0.248 0.000 2.004 591 N HA -0.125 4.612 4.740 -0.005 0.000 0.196 591 N C -0.008 175.612 175.510 0.184 0.000 1.064 591 N CA 1.012 54.199 53.050 0.228 0.000 0.855 591 N CB -0.151 38.424 38.487 0.146 0.000 1.056 591 N HN 0.548 nan 8.380 nan 0.000 0.423 592 E N 0.639 120.918 120.200 0.132 0.000 2.316 592 E HA 0.227 4.574 4.350 -0.005 0.000 0.275 592 E C -0.417 176.234 176.600 0.085 0.000 1.029 592 E CA 0.112 56.563 56.400 0.086 0.000 0.871 592 E CB 0.983 30.732 29.700 0.082 0.000 1.022 592 E HN 0.177 nan 8.360 nan 0.000 0.418 593 I N 3.829 124.400 120.570 0.000 0.000 2.478 593 I HA 0.179 4.346 4.170 -0.005 0.000 0.287 593 I C -0.745 175.353 176.117 -0.032 0.000 1.042 593 I CA -0.780 60.493 61.300 -0.046 0.000 1.067 593 I CB 0.893 38.698 38.000 -0.325 0.000 1.233 593 I HN 0.497 nan 8.210 nan 0.000 0.431 594 F N 7.838 127.750 119.950 -0.064 0.000 2.456 594 F HA 0.523 5.046 4.527 -0.005 0.000 0.358 594 F C -0.166 175.601 175.800 -0.054 0.000 1.095 594 F CA 0.076 58.035 58.000 -0.069 0.000 1.216 594 F CB 0.539 39.499 39.000 -0.066 0.000 1.125 594 F HN 0.261 nan 8.300 nan 0.000 0.549 595 I N 7.337 127.547 120.570 -0.600 0.000 2.647 595 I HA 0.362 4.529 4.170 -0.005 0.000 0.295 595 I C -0.873 174.916 176.117 -0.546 0.000 1.078 595 I CA -0.771 60.286 61.300 -0.405 0.000 1.048 595 I CB 2.293 40.040 38.000 -0.421 0.000 1.239 595 I HN 0.399 nan 8.210 nan 0.000 0.421 596 I N 4.782 125.196 120.570 -0.260 0.000 2.405 596 I HA 0.170 4.337 4.170 -0.005 0.000 0.280 596 I C -0.019 175.996 176.117 -0.170 0.000 1.027 596 I CA -0.591 60.577 61.300 -0.221 0.000 1.161 596 I CB 1.164 39.106 38.000 -0.097 0.000 1.300 596 I HN 0.687 nan 8.210 nan 0.000 0.463 597 N N 8.298 126.858 118.700 -0.233 0.000 2.267 597 N HA 0.044 4.781 4.740 -0.005 0.000 0.226 597 N C -1.673 173.622 175.510 -0.359 0.000 1.314 597 N CA -0.740 52.008 53.050 -0.502 0.000 0.887 597 N CB 0.142 38.429 38.487 -0.332 0.000 1.120 597 N HN 0.296 nan 8.380 nan 0.000 0.440 598 P HA -0.141 nan 4.420 nan 0.000 0.231 598 P C -0.161 177.125 177.300 -0.024 0.000 1.158 598 P CA 1.439 64.474 63.100 -0.108 0.000 0.763 598 P CB 0.120 31.857 31.700 0.063 0.000 0.805 599 E N -1.657 118.516 120.200 -0.045 0.000 2.399 599 E HA 0.253 4.600 4.350 -0.005 0.000 0.205 599 E C 1.509 178.131 176.600 0.037 0.000 0.906 599 E CA 0.696 57.100 56.400 0.006 0.000 0.998 599 E CB 0.481 30.181 29.700 0.000 0.000 1.002 599 E HN 0.270 nan 8.360 nan 0.000 0.501 600 G N 1.461 110.292 108.800 0.051 0.000 3.382 600 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.214 600 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.214 600 G C -0.294 174.742 174.900 0.227 0.000 1.025 600 G CA -0.624 44.562 45.100 0.143 0.000 0.869 600 G HN 0.118 nan 8.290 nan 0.000 0.458 601 E N 0.845 121.110 120.200 0.109 0.000 2.481 601 E HA 0.321 4.669 4.350 -0.005 0.000 0.263 601 E C -0.407 176.366 176.600 0.290 0.000 0.992 601 E CA 0.325 56.788 56.400 0.105 0.000 0.938 601 E CB 0.500 30.216 29.700 0.027 0.000 0.933 601 E HN 0.395 nan 8.360 nan 0.000 0.453 602 F N 2.353 122.225 119.950 -0.129 0.000 2.397 602 F HA 0.543 5.067 4.527 -0.004 0.000 0.331 602 F C 0.629 176.227 175.800 -0.337 0.000 1.090 602 F CA -0.996 56.823 58.000 -0.302 0.000 1.065 602 F CB 0.919 39.873 39.000 -0.076 0.000 1.184 602 F HN 0.169 nan 8.300 nan 0.000 0.499 603 I N 2.770 123.091 120.570 -0.414 0.000 2.913 603 I HA 0.353 4.520 4.170 -0.005 0.000 0.302 603 I C -1.545 174.336 176.117 -0.393 0.000 1.246 603 I CA -0.932 60.182 61.300 -0.309 0.000 1.010 603 I CB 2.908 40.722 38.000 -0.310 0.000 1.259 603 I HN 0.376 nan 8.210 nan 0.000 0.434 604 L N 4.543 125.651 121.223 -0.191 0.000 2.529 604 L HA 0.371 4.709 4.340 -0.005 0.000 0.258 604 L C 0.327 177.137 176.870 -0.101 0.000 1.032 604 L CA 0.031 54.812 54.840 -0.097 0.000 0.899 604 L CB 1.310 43.415 42.059 0.075 0.000 1.174 604 L HN 0.830 nan 8.230 nan 0.000 0.458 605 T N 0.347 114.792 114.554 -0.182 0.000 2.649 605 T HA 0.105 4.453 4.350 -0.005 0.000 0.337 605 T C 0.769 175.443 174.700 -0.045 0.000 1.070 605 T CA 0.509 62.530 62.100 -0.132 0.000 1.052 605 T CB 0.665 69.416 68.868 -0.195 0.000 0.994 605 T HN 0.749 nan 8.240 nan 0.000 0.544 606 K N -0.162 120.227 120.400 -0.018 0.000 2.474 606 K HA 0.253 4.570 4.320 -0.005 0.000 0.202 606 K C 0.214 176.843 176.600 0.049 0.000 1.248 606 K CA -0.300 55.999 56.287 0.020 0.000 0.946 606 K CB 0.492 33.004 32.500 0.020 0.000 1.102 606 K HN 0.473 nan 8.250 nan 0.000 0.541 607 N N -0.433 118.290 118.700 0.038 0.000 2.265 607 N HA 0.048 4.785 4.740 -0.005 0.000 0.300 607 N C -0.530 175.042 175.510 0.104 0.000 1.148 607 N CA -0.515 52.587 53.050 0.088 0.000 0.772 607 N CB 1.206 39.728 38.487 0.058 0.000 1.434 607 N HN 0.091 nan 8.380 nan 0.000 0.481 608 W N 1.700 123.018 121.300 0.029 0.000 2.350 608 W HA -0.198 4.459 4.660 -0.004 0.000 0.289 608 W C 0.494 177.017 176.519 0.006 0.000 1.215 608 W CA 1.617 58.999 57.345 0.061 0.000 1.236 608 W CB 0.466 29.971 29.460 0.075 0.000 1.130 608 W HN 0.639 nan 8.180 nan 0.000 0.541 609 E N 0.044 120.205 120.200 -0.064 0.000 2.021 609 E HA -0.236 4.112 4.350 -0.005 0.000 0.189 609 E C 2.203 178.660 176.600 -0.238 0.000 0.980 609 E CA 1.659 57.944 56.400 -0.191 0.000 0.803 609 E CB -1.259 28.399 29.700 -0.070 0.000 0.766 609 E HN 0.137 nan 8.360 nan 0.000 0.449 610 M N 0.695 120.215 119.600 -0.132 0.000 2.116 610 M HA -0.280 4.197 4.480 -0.005 0.000 0.255 610 M C 1.711 177.925 176.300 -0.143 0.000 1.075 610 M CA 1.955 57.191 55.300 -0.107 0.000 1.087 610 M CB -0.318 32.250 32.600 -0.053 0.000 1.340 610 M HN 0.152 nan 8.290 nan 0.000 0.402 611 T N -0.030 114.391 114.554 -0.222 0.000 2.652 611 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 611 T C 1.617 176.104 174.700 -0.355 0.000 1.039 611 T CA 1.643 63.565 62.100 -0.297 0.000 1.153 611 T CB -1.059 67.568 68.868 -0.401 0.000 0.863 611 T HN 0.705 nan 8.240 nan 0.000 0.428 612 G N 1.293 109.742 108.800 -0.584 0.000 2.459 612 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.217 612 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.217 612 G C 1.721 176.280 174.900 -0.567 0.000 1.183 612 G CA 0.719 45.294 45.100 -0.876 0.000 0.776 612 G HN 0.408 nan 8.290 nan 0.000 0.552 613 R N -0.906 119.368 120.500 -0.377 0.000 2.091 613 R HA -0.020 4.317 4.340 -0.005 0.000 0.238 613 R C 2.245 178.423 176.300 -0.204 0.000 1.136 613 R CA 1.256 57.197 56.100 -0.265 0.000 0.959 613 R CB -0.494 29.696 30.300 -0.184 0.000 0.856 613 R HN 0.436 nan 8.270 nan 0.000 0.437 614 F N 1.368 121.146 119.950 -0.287 0.000 1.997 614 F HA -0.223 4.301 4.527 -0.005 0.000 0.296 614 F C 2.022 177.641 175.800 -0.302 0.000 1.160 614 F CA 1.759 59.611 58.000 -0.246 0.000 1.176 614 F CB -0.373 38.496 39.000 -0.219 0.000 0.964 614 F HN -0.148 nan 8.300 nan 0.000 0.484 615 I N 0.407 120.998 120.570 0.035 0.000 2.285 615 I HA -0.396 3.771 4.170 -0.005 0.000 0.253 615 I C 2.266 178.168 176.117 -0.358 0.000 1.104 615 I CA 1.871 63.040 61.300 -0.218 0.000 1.372 615 I CB -0.779 37.017 38.000 -0.341 0.000 1.057 615 I HN 0.404 nan 8.210 nan 0.000 0.431 616 E N 0.662 120.654 120.200 -0.347 0.000 2.072 616 E HA -0.228 4.119 4.350 -0.005 0.000 0.190 616 E C 2.227 178.656 176.600 -0.285 0.000 0.982 616 E CA 1.038 57.254 56.400 -0.308 0.000 0.803 616 E CB -0.022 29.494 29.700 -0.307 0.000 0.755 616 E HN 0.443 nan 8.360 nan 0.000 0.453 617 K N 0.822 121.025 120.400 -0.329 0.000 2.007 617 K HA -0.109 4.208 4.320 -0.005 0.000 0.206 617 K C 1.506 177.873 176.600 -0.388 0.000 1.047 617 K CA 1.673 57.762 56.287 -0.331 0.000 0.937 617 K CB 0.053 32.341 32.500 -0.353 0.000 0.718 617 K HN 0.010 nan 8.250 nan 0.000 0.438 618 N N 0.010 118.368 118.700 -0.571 0.000 2.368 618 N HA 0.057 4.795 4.740 -0.005 0.000 0.176 618 N C 1.549 176.660 175.510 -0.666 0.000 1.021 618 N CA 0.820 53.522 53.050 -0.581 0.000 0.888 618 N CB 0.234 38.248 38.487 -0.788 0.000 0.995 618 N HN 0.175 nan 8.380 nan 0.000 0.437 619 I N -0.258 119.923 120.570 -0.648 0.000 4.056 619 I HA 0.019 4.186 4.170 -0.005 0.000 0.232 619 I C 1.725 177.664 176.117 -0.297 0.000 1.031 619 I CA 0.390 61.294 61.300 -0.661 0.000 1.571 619 I CB -0.890 36.725 38.000 -0.640 0.000 1.470 619 I HN -0.051 nan 8.210 nan 0.000 0.463 620 T N 1.382 115.799 114.554 -0.228 0.000 2.364 620 T HA -0.257 4.091 4.350 -0.005 0.000 0.234 620 T C 1.364 176.041 174.700 -0.038 0.000 1.421 620 T CA 2.126 64.183 62.100 -0.071 0.000 1.176 620 T CB -1.006 67.812 68.868 -0.082 0.000 0.859 620 T HN 0.627 nan 8.240 nan 0.000 0.407 621 G N 0.696 109.448 108.800 -0.081 0.000 3.375 621 G HA2 0.207 4.164 3.960 -0.005 0.000 0.247 621 G HA3 0.207 4.164 3.960 -0.005 0.000 0.247 621 G C 0.642 175.512 174.900 -0.050 0.000 1.343 621 G CA 0.013 45.083 45.100 -0.050 0.000 1.368 621 G HN 0.322 nan 8.290 nan 0.000 0.549 622 K N 0.558 120.940 120.400 -0.030 0.000 2.665 622 K HA 0.172 4.489 4.320 -0.005 0.000 0.194 622 K C 0.340 177.058 176.600 0.197 0.000 1.135 622 K CA -0.377 55.913 56.287 0.006 0.000 1.089 622 K CB 0.206 32.627 32.500 -0.132 0.000 0.817 622 K HN 0.045 nan 8.250 nan 0.000 0.506 623 D N -0.172 120.346 120.400 0.196 0.000 3.110 623 D HA -0.208 4.429 4.640 -0.005 0.000 0.214 623 D C -1.032 175.414 176.300 0.244 0.000 1.112 623 D CA 0.843 54.968 54.000 0.208 0.000 0.927 623 D CB -1.256 39.634 40.800 0.150 0.000 1.095 623 D HN 0.204 nan 8.370 nan 0.000 0.429 624 Y N -0.065 120.230 120.300 -0.008 0.000 2.409 624 Y HA 0.499 5.046 4.550 -0.005 0.000 0.343 624 Y C 0.344 176.264 175.900 0.034 0.000 0.973 624 Y CA -1.273 56.825 58.100 -0.002 0.000 1.064 624 Y CB 1.307 39.742 38.460 -0.041 0.000 1.207 624 Y HN -0.053 nan 8.280 nan 0.000 0.452 625 L N 5.102 126.411 121.223 0.143 0.000 2.315 625 L HA 0.386 4.723 4.340 -0.005 0.000 0.283 625 L C -1.571 175.450 176.870 0.252 0.000 1.089 625 L CA -0.440 54.493 54.840 0.156 0.000 0.833 625 L CB -0.426 41.665 42.059 0.054 0.000 1.170 625 L HN 0.587 nan 8.230 nan 0.000 0.442 626 Y N 5.719 126.107 120.300 0.146 0.000 2.553 626 Y HA 0.675 5.223 4.550 -0.003 0.000 0.347 626 Y C -1.490 174.537 175.900 0.213 0.000 1.019 626 Y CA -0.905 57.264 58.100 0.114 0.000 1.032 626 Y CB 1.628 40.158 38.460 0.116 0.000 1.284 626 Y HN 0.658 nan 8.280 nan 0.000 0.466 627 Y N 3.565 123.693 120.300 -0.286 0.000 2.534 627 Y HA 0.704 5.251 4.550 -0.004 0.000 0.345 627 Y C -1.917 173.783 175.900 -0.334 0.000 1.031 627 Y CA -2.644 55.391 58.100 -0.109 0.000 1.022 627 Y CB 0.646 39.045 38.460 -0.101 0.000 1.292 627 Y HN 0.560 nan 8.280 nan 0.000 0.459 628 F N 0.999 120.959 119.950 0.018 0.000 2.480 628 F HA 0.509 5.034 4.527 -0.003 0.000 0.329 628 F C 0.257 175.979 175.800 -0.129 0.000 1.091 628 F CA -1.391 56.512 58.000 -0.162 0.000 0.972 628 F CB 1.320 40.135 39.000 -0.308 0.000 1.150 628 F HN 0.739 nan 8.300 nan 0.000 0.467 629 N N 3.489 121.987 118.700 -0.337 0.000 1.916 629 N HA -0.169 4.568 4.740 -0.005 0.000 0.307 629 N C 1.112 176.210 175.510 -0.687 0.000 1.322 629 N CA 0.259 52.867 53.050 -0.738 0.000 0.808 629 N CB 0.548 38.108 38.487 -1.545 0.000 1.056 629 N HN 0.766 nan 8.380 nan 0.000 0.499 630 R N 2.363 122.567 120.500 -0.494 0.000 2.117 630 R HA -0.093 4.244 4.340 -0.005 0.000 0.243 630 R C 1.160 177.281 176.300 -0.298 0.000 1.143 630 R CA 1.170 57.034 56.100 -0.394 0.000 0.968 630 R CB -0.512 29.605 30.300 -0.306 0.000 0.863 630 R HN 0.494 nan 8.270 nan 0.000 0.444 631 S N 0.435 115.926 115.700 -0.348 0.000 2.851 631 S HA 0.059 4.526 4.470 -0.005 0.000 0.227 631 S C 0.037 174.576 174.600 -0.101 0.000 0.958 631 S CA -0.002 58.065 58.200 -0.222 0.000 0.990 631 S CB -0.386 62.670 63.200 -0.240 0.000 0.790 631 S HN 0.256 nan 8.310 nan 0.000 0.509 632 Y N 2.031 122.318 120.300 -0.022 0.000 2.299 632 Y HA 0.195 4.744 4.550 -0.002 0.000 0.326 632 Y C 1.097 177.039 175.900 0.070 0.000 1.164 632 Y CA -0.995 57.144 58.100 0.065 0.000 1.234 632 Y CB 0.524 39.161 38.460 0.294 0.000 1.219 632 Y HN 0.145 nan 8.280 nan 0.000 0.497 633 N N 0.092 118.836 118.700 0.073 0.000 2.972 633 N HA -0.206 4.531 4.740 -0.005 0.000 0.225 633 N C -0.522 175.069 175.510 0.134 0.000 0.883 633 N CA 1.165 54.179 53.050 -0.059 0.000 1.010 633 N CB -0.731 37.870 38.487 0.190 0.000 1.052 633 N HN 0.599 nan 8.380 nan 0.000 0.598 634 K N 0.332 120.808 120.400 0.125 0.000 2.450 634 K HA 0.642 4.959 4.320 -0.005 0.000 0.248 634 K C 0.062 176.807 176.600 0.243 0.000 1.056 634 K CA -0.754 55.647 56.287 0.189 0.000 0.974 634 K CB 0.839 33.382 32.500 0.073 0.000 1.334 634 K HN -0.112 nan 8.250 nan 0.000 0.516 635 I N 1.253 121.914 120.570 0.152 0.000 2.388 635 I HA 0.217 4.384 4.170 -0.005 0.000 0.281 635 I C -0.063 176.054 176.117 0.000 0.000 1.046 635 I CA -0.462 60.908 61.300 0.115 0.000 1.187 635 I CB 0.969 39.006 38.000 0.062 0.000 1.351 635 I HN 0.471 nan 8.210 nan 0.000 0.472 636 A N 7.444 130.242 122.820 -0.037 0.000 2.540 636 A HA 0.340 4.658 4.320 -0.005 0.000 0.239 636 A C -1.538 175.944 177.584 -0.170 0.000 1.061 636 A CA -0.468 51.491 52.037 -0.130 0.000 0.758 636 A CB -0.143 18.756 19.000 -0.168 0.000 0.991 636 A HN 0.537 nan 8.150 nan 0.000 0.502 637 P HA -0.095 nan 4.420 nan 0.000 0.210 637 P C 1.891 178.987 177.300 -0.339 0.000 1.191 637 P CA 1.777 64.743 63.100 -0.224 0.000 0.917 637 P CB -0.100 31.481 31.700 -0.199 0.000 0.778 638 G N 0.327 108.755 108.800 -0.619 0.000 2.679 638 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.222 638 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.222 638 G C 1.031 175.500 174.900 -0.720 0.000 1.164 638 G CA 1.893 46.264 45.100 -1.215 0.000 0.769 638 G HN 0.554 nan 8.290 nan 0.000 0.610 639 N N -1.464 116.940 118.700 -0.493 0.000 2.159 639 N HA 0.200 4.937 4.740 -0.005 0.000 0.217 639 N C 0.077 175.543 175.510 -0.073 0.000 1.223 639 N CA 0.042 53.032 53.050 -0.099 0.000 0.896 639 N CB 0.432 38.953 38.487 0.057 0.000 1.064 639 N HN 0.155 nan 8.380 nan 0.000 0.518 640 K N 0.594 120.922 120.400 -0.119 0.000 3.156 640 K HA -0.202 4.115 4.320 -0.005 0.000 0.266 640 K C -0.869 175.721 176.600 -0.016 0.000 0.966 640 K CA 0.444 56.694 56.287 -0.063 0.000 0.719 640 K CB -1.342 31.131 32.500 -0.046 0.000 1.333 640 K HN 0.550 nan 8.250 nan 0.000 0.468 641 A N 1.002 123.814 122.820 -0.013 0.000 2.330 641 A HA 0.547 4.864 4.320 -0.005 0.000 0.327 641 A C -1.222 176.416 177.584 0.090 0.000 1.155 641 A CA -0.572 51.484 52.037 0.032 0.000 0.803 641 A CB 0.632 19.634 19.000 0.003 0.000 1.208 641 A HN 0.326 nan 8.150 nan 0.000 0.477 642 Y N 3.328 123.618 120.300 -0.017 0.000 2.434 642 Y HA 0.582 5.128 4.550 -0.006 0.000 0.341 642 Y C -0.644 175.265 175.900 0.015 0.000 0.965 642 Y CA -0.769 57.339 58.100 0.012 0.000 1.205 642 Y CB 0.502 38.966 38.460 0.008 0.000 1.121 642 Y HN 0.500 nan 8.280 nan 0.000 0.507 643 I N 6.241 126.678 120.570 -0.221 0.000 2.354 643 I HA 0.217 4.384 4.170 -0.005 0.000 0.286 643 I C -0.254 175.713 176.117 -0.251 0.000 1.007 643 I CA -0.700 60.470 61.300 -0.217 0.000 1.167 643 I CB 1.376 39.361 38.000 -0.025 0.000 1.320 643 I HN 0.563 nan 8.210 nan 0.000 0.458 644 E N 6.343 126.395 120.200 -0.248 0.000 2.338 644 E HA 0.155 4.502 4.350 -0.005 0.000 0.272 644 E C -1.445 175.320 176.600 0.274 0.000 1.029 644 E CA -0.123 56.247 56.400 -0.050 0.000 0.872 644 E CB 1.288 30.998 29.700 0.018 0.000 1.015 644 E HN 0.485 nan 8.360 nan 0.000 0.417 645 W N 4.051 125.315 121.300 -0.059 0.000 3.439 645 W HA 0.120 4.779 4.660 -0.001 0.000 0.323 645 W C -1.071 175.327 176.519 -0.202 0.000 1.174 645 W CA -0.778 56.471 57.345 -0.161 0.000 1.224 645 W CB 1.597 30.875 29.460 -0.304 0.000 1.348 645 W HN 0.513 nan 8.180 nan 0.000 0.498 646 T N 1.857 116.138 114.554 -0.456 0.000 2.765 646 T HA -0.007 4.340 4.350 -0.005 0.000 0.284 646 T C -0.399 174.150 174.700 -0.251 0.000 0.946 646 T CA 0.204 62.112 62.100 -0.320 0.000 1.185 646 T CB 0.818 69.459 68.868 -0.378 0.000 0.887 646 T HN 0.274 nan 8.240 nan 0.000 0.532 647 D N 3.633 124.023 120.400 -0.017 0.000 2.349 647 D HA 0.345 4.982 4.640 -0.005 0.000 0.232 647 D C -1.683 174.680 176.300 0.105 0.000 1.071 647 D CA -2.618 51.460 54.000 0.129 0.000 0.832 647 D CB 1.946 42.960 40.800 0.357 0.000 1.086 647 D HN 0.127 nan 8.370 nan 0.000 0.504 648 P HA -0.069 nan 4.420 nan 0.000 0.213 648 P C 1.679 179.038 177.300 0.099 0.000 1.170 648 P CA 0.937 64.084 63.100 0.078 0.000 0.898 648 P CB 0.202 31.951 31.700 0.081 0.000 0.787 649 I N -1.265 119.383 120.570 0.130 0.000 2.229 649 I HA -0.319 3.848 4.170 -0.005 0.000 0.250 649 I C 1.971 178.150 176.117 0.104 0.000 1.096 649 I CA 1.853 63.221 61.300 0.114 0.000 1.358 649 I CB -1.462 36.612 38.000 0.124 0.000 1.047 649 I HN 0.040 nan 8.210 nan 0.000 0.422 650 T N 0.159 114.785 114.554 0.120 0.000 2.904 650 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 650 T C 1.846 176.600 174.700 0.089 0.000 1.059 650 T CA 1.148 63.315 62.100 0.112 0.000 1.137 650 T CB -0.131 68.818 68.868 0.135 0.000 0.879 650 T HN 0.247 nan 8.240 nan 0.000 0.467 651 K N 0.948 121.392 120.400 0.074 0.000 2.519 651 K HA 0.091 4.408 4.320 -0.005 0.000 0.196 651 K C 1.274 177.903 176.600 0.049 0.000 1.041 651 K CA 0.762 57.080 56.287 0.052 0.000 0.954 651 K CB 0.001 32.521 32.500 0.034 0.000 0.774 651 K HN 0.264 nan 8.250 nan 0.000 0.480 652 A N -0.351 122.503 122.820 0.056 0.000 2.589 652 A HA 0.151 4.469 4.320 -0.005 0.000 0.283 652 A C 1.309 178.919 177.584 0.044 0.000 1.187 652 A CA -0.475 51.590 52.037 0.047 0.000 0.957 652 A CB 0.050 19.080 19.000 0.050 0.000 1.175 652 A HN 0.204 nan 8.150 nan 0.000 0.532 653 K N 0.496 120.929 120.400 0.056 0.000 2.067 653 K HA 0.087 4.404 4.320 -0.005 0.000 0.203 653 K C 1.374 177.988 176.600 0.024 0.000 1.048 653 K CA 1.004 57.324 56.287 0.055 0.000 0.954 653 K CB -0.229 32.330 32.500 0.098 0.000 0.737 653 K HN 0.409 nan 8.250 nan 0.000 0.444 654 I N 1.934 122.528 120.570 0.039 0.000 2.358 654 I HA -0.335 3.832 4.170 -0.005 0.000 0.257 654 I C 0.434 176.523 176.117 -0.047 0.000 1.123 654 I CA 1.585 62.891 61.300 0.010 0.000 1.393 654 I CB -0.458 37.560 38.000 0.031 0.000 1.073 654 I HN 0.353 nan 8.210 nan 0.000 0.437 655 N N -0.434 118.244 118.700 -0.035 0.000 2.338 655 N HA 0.134 4.871 4.740 -0.005 0.000 0.251 655 N C -0.655 174.814 175.510 -0.068 0.000 1.199 655 N CA -0.088 52.928 53.050 -0.056 0.000 0.879 655 N CB 0.890 39.362 38.487 -0.024 0.000 1.159 655 N HN 0.047 nan 8.380 nan 0.000 0.514 656 T N 0.902 115.408 114.554 -0.080 0.000 2.841 656 T HA 0.271 4.618 4.350 -0.005 0.000 0.285 656 T C -0.055 174.558 174.700 -0.144 0.000 0.991 656 T CA -0.499 61.552 62.100 -0.082 0.000 0.966 656 T CB 2.019 70.884 68.868 -0.005 0.000 0.962 656 T HN 0.112 nan 8.240 nan 0.000 0.438 657 I N 6.104 126.518 120.570 -0.260 0.000 2.775 657 I HA 0.124 4.291 4.170 -0.005 0.000 0.290 657 I C -1.560 174.472 176.117 -0.141 0.000 1.203 657 I CA -1.611 59.493 61.300 -0.327 0.000 1.433 657 I CB 1.087 38.678 38.000 -0.680 0.000 1.354 657 I HN 0.407 nan 8.210 nan 0.000 0.579 658 P HA 0.145 nan 4.420 nan 0.000 0.288 658 P C -0.876 176.466 177.300 0.070 0.000 1.291 658 P CA -0.182 62.913 63.100 -0.008 0.000 0.766 658 P CB 0.349 32.041 31.700 -0.013 0.000 1.242 659 T N -2.273 112.313 114.554 0.053 0.000 2.942 659 T HA 0.205 4.552 4.350 -0.005 0.000 0.289 659 T C 1.333 176.109 174.700 0.128 0.000 1.044 659 T CA -0.429 61.700 62.100 0.048 0.000 1.023 659 T CB 1.093 69.897 68.868 -0.106 0.000 1.123 659 T HN 0.405 nan 8.240 nan 0.000 0.512 660 S N 0.904 116.685 115.700 0.136 0.000 2.377 660 S HA -0.226 4.241 4.470 -0.005 0.000 0.224 660 S C 2.303 177.015 174.600 0.188 0.000 1.042 660 S CA 1.906 60.212 58.200 0.176 0.000 1.086 660 S CB -0.930 62.348 63.200 0.131 0.000 0.995 660 S HN 0.827 nan 8.310 nan 0.000 0.428 661 A N 0.624 123.504 122.820 0.099 0.000 2.015 661 A HA -0.046 4.271 4.320 -0.005 0.000 0.219 661 A C 2.073 179.696 177.584 0.065 0.000 1.163 661 A CA 1.648 53.722 52.037 0.062 0.000 0.646 661 A CB -0.750 18.262 19.000 0.020 0.000 0.806 661 A HN 0.785 nan 8.150 nan 0.000 0.448 662 E N -1.372 118.877 120.200 0.081 0.000 2.204 662 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 662 E C 1.609 178.317 176.600 0.180 0.000 0.989 662 E CA 1.052 57.506 56.400 0.089 0.000 0.824 662 E CB -0.169 29.574 29.700 0.072 0.000 0.756 662 E HN 0.614 nan 8.360 nan 0.000 0.477 663 F N 1.378 121.357 119.950 0.049 0.000 2.074 663 F HA -0.043 4.481 4.527 -0.004 0.000 0.290 663 F C 2.015 177.852 175.800 0.060 0.000 1.118 663 F CA 1.152 59.207 58.000 0.091 0.000 1.199 663 F CB -0.667 38.373 39.000 0.068 0.000 1.012 663 F HN -0.079 nan 8.300 nan 0.000 0.472 664 I N 0.299 120.793 120.570 -0.127 0.000 2.236 664 I HA -0.381 3.786 4.170 -0.005 0.000 0.249 664 I C 2.301 178.293 176.117 -0.207 0.000 1.102 664 I CA 1.427 62.574 61.300 -0.255 0.000 1.365 664 I CB -0.511 37.448 38.000 -0.067 0.000 1.051 664 I HN 0.164 nan 8.210 nan 0.000 0.420 665 K N 1.357 121.687 120.400 -0.116 0.000 1.978 665 K HA -0.172 4.146 4.320 -0.005 0.000 0.214 665 K C 1.622 178.100 176.600 -0.203 0.000 1.049 665 K CA 1.936 58.152 56.287 -0.118 0.000 0.939 665 K CB -0.491 31.972 32.500 -0.061 0.000 0.721 665 K HN 0.219 nan 8.250 nan 0.000 0.441 666 N N 0.088 118.653 118.700 -0.226 0.000 2.417 666 N HA -0.145 4.592 4.740 -0.005 0.000 0.187 666 N C 1.299 176.428 175.510 -0.635 0.000 1.027 666 N CA 0.878 53.658 53.050 -0.450 0.000 0.891 666 N CB -0.072 38.058 38.487 -0.596 0.000 0.956 666 N HN 0.111 nan 8.380 nan 0.000 0.442 667 L N -0.637 120.279 121.223 -0.512 0.000 2.004 667 L HA -0.077 4.260 4.340 -0.005 0.000 0.205 667 L C 2.484 179.176 176.870 -0.297 0.000 1.089 667 L CA 1.067 55.634 54.840 -0.455 0.000 0.756 667 L CB -1.034 40.826 42.059 -0.332 0.000 0.900 667 L HN 0.244 nan 8.230 nan 0.000 0.440 668 S N -0.307 115.265 115.700 -0.212 0.000 2.422 668 S HA -0.344 4.124 4.470 -0.005 0.000 0.241 668 S C 2.189 176.691 174.600 -0.165 0.000 1.076 668 S CA 2.239 60.349 58.200 -0.151 0.000 1.066 668 S CB -0.571 62.554 63.200 -0.124 0.000 0.890 668 S HN 0.503 nan 8.310 nan 0.000 0.465 669 S N 1.725 117.291 115.700 -0.222 0.000 2.426 669 S HA -0.131 4.336 4.470 -0.005 0.000 0.220 669 S C 1.864 176.335 174.600 -0.215 0.000 1.040 669 S CA 1.865 59.933 58.200 -0.220 0.000 1.094 669 S CB -1.074 61.958 63.200 -0.281 0.000 1.072 669 S HN 0.680 nan 8.310 nan 0.000 0.415 670 I N 1.565 121.946 120.570 -0.316 0.000 2.181 670 I HA -0.288 3.880 4.170 -0.005 0.000 0.247 670 I C 2.862 178.943 176.117 -0.060 0.000 1.081 670 I CA 1.945 63.093 61.300 -0.254 0.000 1.340 670 I CB -0.777 36.884 38.000 -0.565 0.000 1.036 670 I HN 0.389 nan 8.210 nan 0.000 0.417 671 R N 1.163 121.648 120.500 -0.025 0.000 2.148 671 R HA -0.213 4.124 4.340 -0.005 0.000 0.230 671 R C 2.388 178.667 176.300 -0.034 0.000 1.120 671 R CA 1.736 57.839 56.100 0.006 0.000 0.902 671 R CB -0.306 29.967 30.300 -0.044 0.000 0.839 671 R HN 0.117 nan 8.270 nan 0.000 0.431 672 R N 0.394 120.856 120.500 -0.063 0.000 2.417 672 R HA -0.062 4.275 4.340 -0.005 0.000 0.220 672 R C 1.435 177.703 176.300 -0.053 0.000 1.128 672 R CA 0.784 56.848 56.100 -0.060 0.000 1.048 672 R CB -0.475 29.784 30.300 -0.068 0.000 0.835 672 R HN 0.263 nan 8.270 nan 0.000 0.483 673 S N -1.080 114.592 115.700 -0.048 0.000 3.169 673 S HA 0.065 4.532 4.470 -0.005 0.000 0.174 673 S C -0.122 174.464 174.600 -0.024 0.000 0.696 673 S CA 0.197 58.371 58.200 -0.044 0.000 0.819 673 S CB 0.027 63.190 63.200 -0.062 0.000 0.867 673 S HN 0.378 nan 8.310 nan 0.000 0.680 674 S N 2.773 118.471 115.700 -0.004 0.000 2.465 674 S HA 0.268 4.736 4.470 -0.005 0.000 0.280 674 S C 0.352 174.957 174.600 0.010 0.000 1.232 674 S CA -0.444 57.763 58.200 0.012 0.000 1.066 674 S CB 0.251 63.478 63.200 0.045 0.000 0.929 674 S HN 0.479 nan 8.310 nan 0.000 0.494 675 N N 1.839 120.532 118.700 -0.011 0.000 2.666 675 N HA -0.034 4.703 4.740 -0.005 0.000 0.194 675 N C 0.446 175.934 175.510 -0.036 0.000 1.220 675 N CA 0.598 53.634 53.050 -0.024 0.000 0.928 675 N CB -0.337 38.133 38.487 -0.030 0.000 0.997 675 N HN 0.860 nan 8.380 nan 0.000 0.447 676 V N -0.024 119.870 119.914 -0.033 0.000 2.407 676 V HA 0.648 4.765 4.120 -0.005 0.000 0.278 676 V C 1.033 177.046 176.094 -0.135 0.000 1.037 676 V CA -0.613 61.635 62.300 -0.085 0.000 0.900 676 V CB 1.161 32.928 31.823 -0.093 0.000 0.983 676 V HN 0.035 nan 8.190 nan 0.000 0.459 677 G N 1.957 110.635 108.800 -0.203 0.000 2.547 677 G HA2 0.449 4.407 3.960 -0.005 0.000 0.291 677 G HA3 0.449 4.407 3.960 -0.005 0.000 0.291 677 G C 0.913 175.535 174.900 -0.463 0.000 1.211 677 G CA 0.403 45.347 45.100 -0.261 0.000 0.950 677 G HN 1.257 nan 8.290 nan 0.000 0.504 678 V N -0.953 118.730 119.914 -0.384 0.000 2.720 678 V HA 0.025 4.143 4.120 -0.005 0.000 0.256 678 V C 0.613 176.681 176.094 -0.043 0.000 1.082 678 V CA 1.554 63.691 62.300 -0.273 0.000 1.101 678 V CB -2.136 29.828 31.823 0.235 0.000 0.693 678 V HN 0.669 nan 8.190 nan 0.000 0.479 679 Y N -1.339 118.909 120.300 -0.086 0.000 2.433 679 Y HA 0.737 5.285 4.550 -0.004 0.000 0.337 679 Y C -0.629 175.247 175.900 -0.040 0.000 1.026 679 Y CA -2.127 55.943 58.100 -0.050 0.000 1.037 679 Y CB 1.206 39.652 38.460 -0.024 0.000 1.245 679 Y HN -0.104 nan 8.280 nan 0.000 0.443 680 K N 1.814 122.248 120.400 0.056 0.000 2.087 680 K HA 0.206 4.523 4.320 -0.005 0.000 0.255 680 K C -0.918 175.754 176.600 0.119 0.000 0.988 680 K CA -0.729 55.561 56.287 0.005 0.000 0.915 680 K CB 0.980 33.475 32.500 -0.008 0.000 1.043 680 K HN 0.915 nan 8.250 nan 0.000 0.457 681 D N 1.862 122.302 120.400 0.067 0.000 2.545 681 D HA 0.054 4.691 4.640 -0.005 0.000 0.227 681 D C -0.638 175.705 176.300 0.071 0.000 1.150 681 D CA 0.205 54.262 54.000 0.096 0.000 1.046 681 D CB 0.003 40.835 40.800 0.054 0.000 1.098 681 D HN 0.517 nan 8.370 nan 0.000 0.502 682 S N 0.441 116.194 115.700 0.088 0.000 2.911 682 S HA 0.699 5.166 4.470 -0.005 0.000 0.319 682 S C 1.011 175.648 174.600 0.061 0.000 1.154 682 S CA -0.317 57.919 58.200 0.060 0.000 0.857 682 S CB 1.251 64.479 63.200 0.047 0.000 1.279 682 S HN 0.132 nan 8.310 nan 0.000 0.593 683 G N -0.892 107.929 108.800 0.036 0.000 3.044 683 G HA2 0.345 4.302 3.960 -0.005 0.000 0.223 683 G HA3 0.345 4.302 3.960 -0.005 0.000 0.223 683 G C 0.362 175.267 174.900 0.009 0.000 1.123 683 G CA 0.473 45.584 45.100 0.018 0.000 0.765 683 G HN 1.188 nan 8.290 nan 0.000 0.546 684 D N 1.672 122.087 120.400 0.025 0.000 2.383 684 D HA 0.210 4.847 4.640 -0.005 0.000 0.275 684 D C 1.380 177.694 176.300 0.022 0.000 1.344 684 D CA -0.242 53.770 54.000 0.019 0.000 0.984 684 D CB 0.202 41.019 40.800 0.029 0.000 1.104 684 D HN -0.000 nan 8.370 nan 0.000 0.524 685 K N 1.267 121.652 120.400 -0.026 0.000 2.520 685 K HA -0.105 4.212 4.320 -0.005 0.000 0.197 685 K C 0.854 177.467 176.600 0.021 0.000 1.044 685 K CA 0.606 56.850 56.287 -0.071 0.000 0.938 685 K CB 0.153 32.575 32.500 -0.130 0.000 0.767 685 K HN 0.578 nan 8.250 nan 0.000 0.481 686 D N 0.078 120.504 120.400 0.043 0.000 2.271 686 D HA -0.075 4.563 4.640 -0.005 0.000 0.206 686 D C 1.800 178.155 176.300 0.092 0.000 0.967 686 D CA 0.522 54.558 54.000 0.060 0.000 0.867 686 D CB 0.356 41.176 40.800 0.032 0.000 0.960 686 D HN 0.140 nan 8.370 nan 0.000 0.509 687 E N 0.171 120.435 120.200 0.107 0.000 2.008 687 E HA -0.106 4.241 4.350 -0.005 0.000 0.191 687 E C 1.899 178.603 176.600 0.174 0.000 0.986 687 E CA 0.709 57.185 56.400 0.127 0.000 0.807 687 E CB -0.609 29.168 29.700 0.129 0.000 0.766 687 E HN 0.301 nan 8.360 nan 0.000 0.450 688 F N 0.665 120.611 119.950 -0.007 0.000 2.184 688 F HA -0.281 4.244 4.527 -0.005 0.000 0.301 688 F C 1.924 177.687 175.800 -0.061 0.000 1.076 688 F CA 1.581 59.548 58.000 -0.055 0.000 1.295 688 F CB -0.237 38.737 39.000 -0.043 0.000 1.026 688 F HN 0.131 nan 8.300 nan 0.000 0.494 689 A N 0.765 123.836 122.820 0.417 0.000 1.892 689 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 689 A C 2.248 179.850 177.584 0.030 0.000 1.188 689 A CA 2.167 54.347 52.037 0.239 0.000 0.631 689 A CB -0.768 18.321 19.000 0.148 0.000 0.822 689 A HN 0.531 nan 8.150 nan 0.000 0.447 690 K N -0.511 119.904 120.400 0.024 0.000 1.984 690 K HA -0.155 4.162 4.320 -0.005 0.000 0.209 690 K C 2.277 178.828 176.600 -0.082 0.000 1.046 690 K CA 1.472 57.754 56.287 -0.009 0.000 0.934 690 K CB -0.245 32.282 32.500 0.045 0.000 0.717 690 K HN 0.512 nan 8.250 nan 0.000 0.438 691 K N 1.511 121.796 120.400 -0.192 0.000 1.990 691 K HA -0.313 4.004 4.320 -0.005 0.000 0.225 691 K C 2.064 178.403 176.600 -0.435 0.000 1.053 691 K CA 2.225 58.189 56.287 -0.538 0.000 0.982 691 K CB -0.212 31.720 32.500 -0.945 0.000 0.734 691 K HN -0.060 nan 8.250 nan 0.000 0.448 692 E N 0.633 120.489 120.200 -0.575 0.000 2.113 692 E HA -0.237 4.110 4.350 -0.005 0.000 0.210 692 E C 1.996 178.447 176.600 -0.248 0.000 1.040 692 E CA 2.041 58.152 56.400 -0.481 0.000 0.847 692 E CB -0.680 28.685 29.700 -0.558 0.000 0.755 692 E HN 0.370 nan 8.360 nan 0.000 0.459 693 S N -1.233 114.361 115.700 -0.176 0.000 2.419 693 S HA -0.139 4.328 4.470 -0.005 0.000 0.233 693 S C 1.982 176.539 174.600 -0.072 0.000 1.016 693 S CA 1.394 59.525 58.200 -0.115 0.000 0.974 693 S CB -0.375 62.772 63.200 -0.087 0.000 0.786 693 S HN 0.321 nan 8.310 nan 0.000 0.492 694 V N -0.238 119.678 119.914 0.004 0.000 2.407 694 V HA 0.111 4.228 4.120 -0.005 0.000 0.245 694 V C 2.209 178.370 176.094 0.112 0.000 1.041 694 V CA 1.855 64.264 62.300 0.182 0.000 1.040 694 V CB -1.050 30.961 31.823 0.313 0.000 0.671 694 V HN 0.411 nan 8.190 nan 0.000 0.455 695 K N 0.481 120.876 120.400 -0.009 0.000 2.218 695 K HA -0.226 4.091 4.320 -0.005 0.000 0.205 695 K C 2.212 178.771 176.600 -0.067 0.000 1.046 695 K CA 1.923 58.191 56.287 -0.032 0.000 0.933 695 K CB -0.161 32.272 32.500 -0.113 0.000 0.728 695 K HN 0.561 nan 8.250 nan 0.000 0.454 696 K N -0.076 120.237 120.400 -0.145 0.000 2.228 696 K HA -0.009 4.308 4.320 -0.005 0.000 0.202 696 K C 1.949 178.224 176.600 -0.542 0.000 1.051 696 K CA 0.879 56.979 56.287 -0.312 0.000 0.960 696 K CB 0.094 32.398 32.500 -0.327 0.000 0.743 696 K HN 0.172 nan 8.250 nan 0.000 0.458 697 I N 0.801 121.178 120.570 -0.322 0.000 2.333 697 I HA -0.135 4.032 4.170 -0.005 0.000 0.246 697 I C 1.869 177.879 176.117 -0.180 0.000 1.106 697 I CA 0.553 61.647 61.300 -0.343 0.000 1.411 697 I CB -0.138 37.714 38.000 -0.247 0.000 1.082 697 I HN 0.003 nan 8.210 nan 0.000 0.420 698 A N 0.579 123.414 122.820 0.026 0.000 2.215 698 A HA 0.177 4.494 4.320 -0.005 0.000 0.208 698 A C 1.774 179.409 177.584 0.085 0.000 1.296 698 A CA 1.188 53.316 52.037 0.152 0.000 0.918 698 A CB -1.133 18.031 19.000 0.275 0.000 0.806 698 A HN 0.515 nan 8.150 nan 0.000 0.490 699 G N -1.913 106.905 108.800 0.029 0.000 2.868 699 G HA2 0.126 4.083 3.960 -0.005 0.000 0.201 699 G HA3 0.126 4.083 3.960 -0.005 0.000 0.201 699 G C 1.253 176.288 174.900 0.224 0.000 1.130 699 G CA 0.401 45.563 45.100 0.103 0.000 0.777 699 G HN 0.480 nan 8.290 nan 0.000 0.680 700 Y N 1.058 121.366 120.300 0.015 0.000 2.040 700 Y HA -0.207 4.340 4.550 -0.005 0.000 0.275 700 Y C 2.902 178.826 175.900 0.040 0.000 1.171 700 Y CA 0.792 58.896 58.100 0.006 0.000 1.123 700 Y CB -0.379 38.057 38.460 -0.041 0.000 0.963 700 Y HN 0.036 nan 8.280 nan 0.000 0.493 701 L N -0.608 120.723 121.223 0.179 0.000 2.013 701 L HA -0.308 4.029 4.340 -0.005 0.000 0.212 701 L C 2.745 179.757 176.870 0.236 0.000 1.073 701 L CA 1.575 56.498 54.840 0.140 0.000 0.753 701 L CB -0.680 41.394 42.059 0.025 0.000 0.890 701 L HN 0.164 nan 8.230 nan 0.000 0.432 702 S N -0.667 115.151 115.700 0.197 0.000 2.419 702 S HA -0.170 4.297 4.470 -0.005 0.000 0.233 702 S C 1.429 176.147 174.600 0.197 0.000 1.016 702 S CA 1.474 59.793 58.200 0.199 0.000 0.974 702 S CB -0.239 63.047 63.200 0.143 0.000 0.786 702 S HN 0.426 nan 8.310 nan 0.000 0.492 703 D N -0.512 119.995 120.400 0.178 0.000 2.249 703 D HA 0.018 4.655 4.640 -0.005 0.000 0.205 703 D C 1.357 177.705 176.300 0.080 0.000 0.962 703 D CA 0.551 54.620 54.000 0.115 0.000 0.860 703 D CB -0.433 40.422 40.800 0.092 0.000 0.955 703 D HN 0.562 nan 8.370 nan 0.000 0.505 704 Y N 0.705 120.997 120.300 -0.014 0.000 2.049 704 Y HA -0.251 4.296 4.550 -0.005 0.000 0.277 704 Y C 0.550 176.323 175.900 -0.212 0.000 1.143 704 Y CA 1.462 59.466 58.100 -0.160 0.000 1.115 704 Y CB -0.308 37.982 38.460 -0.283 0.000 0.975 704 Y HN -0.078 nan 8.280 nan 0.000 0.487 705 Y N 1.762 122.248 120.300 0.310 0.000 2.724 705 Y HA 0.095 4.643 4.550 -0.004 0.000 0.354 705 Y C -0.013 175.930 175.900 0.073 0.000 1.270 705 Y CA -0.461 57.755 58.100 0.193 0.000 1.902 705 Y CB -0.778 37.788 38.460 0.176 0.000 1.981 705 Y HN 0.093 nan 8.280 nan 0.000 0.428 706 N N 0.095 118.844 118.700 0.082 0.000 2.419 706 N HA 0.083 4.820 4.740 -0.005 0.000 0.277 706 N C 0.619 176.137 175.510 0.013 0.000 1.006 706 N CA 0.029 53.099 53.050 0.034 0.000 0.923 706 N CB 1.780 40.244 38.487 -0.038 0.000 1.140 706 N HN 0.198 nan 8.380 nan 0.000 0.488 707 S N 2.184 117.905 115.700 0.036 0.000 2.481 707 S HA 0.002 4.469 4.470 -0.005 0.000 0.231 707 S C 1.465 176.113 174.600 0.082 0.000 0.996 707 S CA 0.794 59.019 58.200 0.041 0.000 0.942 707 S CB -0.024 63.191 63.200 0.026 0.000 0.768 707 S HN 0.721 nan 8.310 nan 0.000 0.520 708 A N 1.207 124.035 122.820 0.013 0.000 2.239 708 A HA 0.087 4.404 4.320 -0.005 0.000 0.209 708 A C 1.495 178.884 177.584 -0.324 0.000 1.171 708 A CA 0.367 52.377 52.037 -0.045 0.000 0.768 708 A CB -0.607 18.313 19.000 -0.133 0.000 0.790 708 A HN 0.592 nan 8.150 nan 0.000 0.478 709 N N -0.061 118.475 118.700 -0.274 0.000 2.635 709 N HA -0.170 4.567 4.740 -0.005 0.000 0.191 709 N C 1.498 176.843 175.510 -0.276 0.000 1.155 709 N CA 0.720 53.502 53.050 -0.445 0.000 0.927 709 N CB -0.130 38.231 38.487 -0.211 0.000 0.976 709 N HN 0.851 nan 8.380 nan 0.000 0.448 710 H N 0.981 119.926 119.070 -0.208 0.000 2.403 710 H HA -0.052 4.501 4.556 -0.005 0.000 0.298 710 H C 1.898 177.222 175.328 -0.006 0.000 1.059 710 H CA 0.623 56.630 56.048 -0.069 0.000 1.363 710 H CB -0.758 28.982 29.762 -0.038 0.000 1.410 710 H HN 0.315 nan 8.280 nan 0.000 0.528 711 I N -1.949 118.194 120.570 -0.712 0.000 3.384 711 I HA 0.091 4.258 4.170 -0.005 0.000 0.310 711 I C -0.125 176.173 176.117 0.301 0.000 1.279 711 I CA 0.432 61.556 61.300 -0.292 0.000 1.283 711 I CB -0.946 36.863 38.000 -0.318 0.000 1.011 711 I HN -0.034 nan 8.210 nan 0.000 0.566 712 F N 0.483 120.374 119.950 -0.097 0.000 2.746 712 F HA 0.608 5.132 4.527 -0.004 0.000 0.378 712 F C 0.519 176.316 175.800 -0.006 0.000 1.165 712 F CA -1.314 56.663 58.000 -0.039 0.000 1.089 712 F CB 1.718 40.702 39.000 -0.028 0.000 1.439 712 F HN 0.028 nan 8.300 nan 0.000 0.516 713 S N -0.243 115.578 115.700 0.202 0.000 2.536 713 S HA 0.268 4.735 4.470 -0.005 0.000 0.287 713 S C -0.085 174.581 174.600 0.110 0.000 1.101 713 S CA -0.787 57.486 58.200 0.120 0.000 0.950 713 S CB 2.111 65.352 63.200 0.068 0.000 1.056 713 S HN 0.555 nan 8.310 nan 0.000 0.481 714 Q N 1.726 121.583 119.800 0.096 0.000 2.135 714 Q HA -0.313 4.025 4.340 -0.005 0.000 0.218 714 Q C 1.823 177.876 176.000 0.088 0.000 1.058 714 Q CA 2.772 58.629 55.803 0.089 0.000 0.926 714 Q CB -0.929 27.858 28.738 0.082 0.000 1.065 714 Q HN 1.030 nan 8.270 nan 0.000 0.433 715 E N -0.036 120.207 120.200 0.071 0.000 2.048 715 E HA -0.301 4.046 4.350 -0.005 0.000 0.202 715 E C 1.818 178.463 176.600 0.076 0.000 1.021 715 E CA 2.216 58.653 56.400 0.062 0.000 0.825 715 E CB -0.255 29.464 29.700 0.033 0.000 0.756 715 E HN 0.265 nan 8.360 nan 0.000 0.454 716 K N 0.717 121.159 120.400 0.069 0.000 2.001 716 K HA -0.225 4.092 4.320 -0.005 0.000 0.214 716 K C 1.999 178.694 176.600 0.158 0.000 1.050 716 K CA 2.250 58.586 56.287 0.082 0.000 0.934 716 K CB -0.183 32.314 32.500 -0.004 0.000 0.718 716 K HN 0.071 nan 8.250 nan 0.000 0.443 717 K N 0.254 120.762 120.400 0.179 0.000 2.049 717 K HA -0.256 4.061 4.320 -0.005 0.000 0.219 717 K C 2.251 178.901 176.600 0.085 0.000 1.056 717 K CA 2.428 58.799 56.287 0.140 0.000 0.946 717 K CB -0.365 32.192 32.500 0.095 0.000 0.723 717 K HN 0.233 nan 8.250 nan 0.000 0.453 718 R N 1.139 121.693 120.500 0.090 0.000 2.119 718 R HA -0.190 4.147 4.340 -0.005 0.000 0.246 718 R C 2.315 178.713 176.300 0.163 0.000 1.146 718 R CA 1.748 57.907 56.100 0.098 0.000 0.962 718 R CB -0.308 30.058 30.300 0.109 0.000 0.863 718 R HN 0.237 nan 8.270 nan 0.000 0.442 719 K N 0.555 121.084 120.400 0.215 0.000 1.974 719 K HA -0.089 4.228 4.320 -0.005 0.000 0.211 719 K C 2.045 178.880 176.600 0.392 0.000 1.039 719 K CA 1.031 57.545 56.287 0.379 0.000 0.947 719 K CB -0.473 32.228 32.500 0.334 0.000 0.735 719 K HN -0.026 nan 8.250 nan 0.000 0.441 720 I N 1.434 122.209 120.570 0.342 0.000 2.285 720 I HA -0.393 3.774 4.170 -0.005 0.000 0.254 720 I C 1.684 177.850 176.117 0.083 0.000 1.093 720 I CA 1.726 63.169 61.300 0.238 0.000 1.368 720 I CB -0.123 38.014 38.000 0.228 0.000 1.054 720 I HN 0.095 nan 8.210 nan 0.000 0.435 721 S N 0.035 115.737 115.700 0.003 0.000 2.371 721 S HA 0.099 4.567 4.470 -0.005 0.000 0.221 721 S C 1.923 176.505 174.600 -0.030 0.000 1.036 721 S CA 1.172 59.236 58.200 -0.227 0.000 0.965 721 S CB -0.298 62.644 63.200 -0.431 0.000 0.845 721 S HN 0.502 nan 8.310 nan 0.000 0.475 722 I N 0.591 121.229 120.570 0.113 0.000 2.423 722 I HA -0.210 3.957 4.170 -0.005 0.000 0.254 722 I C 1.943 178.069 176.117 0.015 0.000 1.151 722 I CA 1.218 62.617 61.300 0.164 0.000 1.421 722 I CB -0.199 38.016 38.000 0.357 0.000 1.079 722 I HN 0.221 nan 8.210 nan 0.000 0.431 723 F N 1.268 121.111 119.950 -0.177 0.000 2.147 723 F HA -0.013 4.511 4.527 -0.005 0.000 0.291 723 F C 2.638 178.343 175.800 -0.158 0.000 1.093 723 F CA 1.138 58.962 58.000 -0.292 0.000 1.263 723 F CB -0.249 38.593 39.000 -0.263 0.000 1.036 723 F HN -0.202 nan 8.300 nan 0.000 0.481 724 R N 0.372 120.831 120.500 -0.069 0.000 2.117 724 R HA -0.171 4.166 4.340 -0.005 0.000 0.243 724 R C 2.338 178.593 176.300 -0.074 0.000 1.143 724 R CA 1.271 57.297 56.100 -0.123 0.000 0.968 724 R CB -1.541 28.706 30.300 -0.089 0.000 0.863 724 R HN 0.488 nan 8.270 nan 0.000 0.444 725 G N 1.501 110.318 108.800 0.028 0.000 2.524 725 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.215 725 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.215 725 G C 1.560 176.437 174.900 -0.039 0.000 1.239 725 G CA 0.685 45.840 45.100 0.091 0.000 0.798 725 G HN 0.184 nan 8.290 nan 0.000 0.557 726 I N 0.642 121.141 120.570 -0.119 0.000 2.143 726 I HA -0.347 3.820 4.170 -0.005 0.000 0.245 726 I C 3.124 179.102 176.117 -0.232 0.000 1.068 726 I CA 1.695 62.908 61.300 -0.144 0.000 1.326 726 I CB -0.331 37.542 38.000 -0.211 0.000 1.028 726 I HN 0.311 nan 8.210 nan 0.000 0.412 727 Q N 0.224 119.758 119.800 -0.443 0.000 2.082 727 Q HA -0.323 4.014 4.340 -0.005 0.000 0.211 727 Q C 2.410 178.463 176.000 0.087 0.000 1.002 727 Q CA 2.242 57.762 55.803 -0.471 0.000 0.868 727 Q CB -0.431 27.730 28.738 -0.961 0.000 0.931 727 Q HN 0.671 nan 8.270 nan 0.000 0.414 728 A N 0.617 123.568 122.820 0.217 0.000 1.841 728 A HA -0.256 4.061 4.320 -0.005 0.000 0.216 728 A C 1.925 179.542 177.584 0.055 0.000 1.199 728 A CA 1.690 53.869 52.037 0.236 0.000 0.621 728 A CB -1.365 17.687 19.000 0.086 0.000 0.835 728 A HN 0.554 nan 8.150 nan 0.000 0.445 729 Y N 1.341 121.571 120.300 -0.117 0.000 2.219 729 Y HA -0.324 4.223 4.550 -0.005 0.000 0.283 729 Y C 2.360 178.175 175.900 -0.142 0.000 1.191 729 Y CA 2.260 60.270 58.100 -0.150 0.000 1.199 729 Y CB -0.225 38.141 38.460 -0.157 0.000 0.972 729 Y HN 0.504 nan 8.280 nan 0.000 0.527 730 N N 0.320 119.036 118.700 0.027 0.000 2.022 730 N HA -0.223 4.514 4.740 -0.005 0.000 0.195 730 N C 1.690 177.126 175.510 -0.122 0.000 1.063 730 N CA 1.670 54.675 53.050 -0.075 0.000 0.851 730 N CB -0.435 37.792 38.487 -0.432 0.000 1.050 730 N HN 0.381 nan 8.380 nan 0.000 0.425 731 E N 0.631 120.773 120.200 -0.097 0.000 2.352 731 E HA -0.172 4.175 4.350 -0.005 0.000 0.203 731 E C 1.899 178.391 176.600 -0.180 0.000 1.024 731 E CA 0.462 56.785 56.400 -0.129 0.000 0.842 731 E CB -0.087 29.494 29.700 -0.198 0.000 0.753 731 E HN 0.493 nan 8.360 nan 0.000 0.508 732 I N -0.052 120.395 120.570 -0.206 0.000 2.277 732 I HA -0.163 4.004 4.170 -0.005 0.000 0.243 732 I C 2.377 178.311 176.117 -0.305 0.000 1.094 732 I CA 0.752 61.904 61.300 -0.247 0.000 1.393 732 I CB -1.163 36.701 38.000 -0.226 0.000 1.078 732 I HN 0.045 nan 8.210 nan 0.000 0.417 733 E N 1.631 121.641 120.200 -0.316 0.000 2.097 733 E HA -0.261 4.086 4.350 -0.005 0.000 0.196 733 E C 1.912 178.429 176.600 -0.137 0.000 1.000 733 E CA 1.762 58.031 56.400 -0.220 0.000 0.804 733 E CB -0.207 29.434 29.700 -0.098 0.000 0.740 733 E HN 0.361 nan 8.360 nan 0.000 0.454 734 N N -0.843 117.781 118.700 -0.126 0.000 2.013 734 N HA -0.166 4.572 4.740 -0.005 0.000 0.195 734 N C 1.673 177.101 175.510 -0.138 0.000 1.051 734 N CA 2.076 55.067 53.050 -0.097 0.000 0.851 734 N CB -0.332 38.105 38.487 -0.084 0.000 1.044 734 N HN 0.066 nan 8.380 nan 0.000 0.422 735 V N 0.563 120.343 119.914 -0.223 0.000 2.343 735 V HA -0.174 3.943 4.120 -0.005 0.000 0.247 735 V C 2.212 178.138 176.094 -0.280 0.000 1.051 735 V CA 1.187 63.320 62.300 -0.278 0.000 1.036 735 V CB -0.638 30.905 31.823 -0.468 0.000 0.654 735 V HN 0.362 nan 8.190 nan 0.000 0.451 736 L N -0.084 120.945 121.223 -0.322 0.000 2.351 736 L HA -0.127 4.210 4.340 -0.005 0.000 0.220 736 L C 1.825 178.639 176.870 -0.095 0.000 1.127 736 L CA 1.873 56.593 54.840 -0.200 0.000 0.786 736 L CB -0.449 41.515 42.059 -0.159 0.000 0.914 736 L HN 0.202 nan 8.230 nan 0.000 0.443 737 K N -1.978 118.370 120.400 -0.087 0.000 2.478 737 K HA 0.235 4.553 4.320 -0.005 0.000 0.205 737 K C 1.418 177.996 176.600 -0.037 0.000 1.033 737 K CA 0.248 56.511 56.287 -0.040 0.000 1.091 737 K CB 0.822 33.310 32.500 -0.021 0.000 0.844 737 K HN 0.179 nan 8.250 nan 0.000 0.507 738 S N 0.935 116.601 115.700 -0.058 0.000 2.288 738 S HA 0.110 4.577 4.470 -0.005 0.000 0.198 738 S C 0.748 175.336 174.600 -0.021 0.000 1.021 738 S CA 0.937 59.112 58.200 -0.042 0.000 0.973 738 S CB 0.455 63.617 63.200 -0.064 0.000 0.946 738 S HN 0.280 nan 8.310 nan 0.000 0.470 739 K N -0.589 119.799 120.400 -0.021 0.000 2.137 739 K HA 0.342 4.659 4.320 -0.005 0.000 0.251 739 K C -1.303 175.291 176.600 -0.010 0.000 1.048 739 K CA -0.654 55.628 56.287 -0.008 0.000 0.873 739 K CB 0.727 33.227 32.500 0.000 0.000 1.442 739 K HN -0.006 nan 8.250 nan 0.000 0.467 740 Q N 2.318 122.114 119.800 -0.007 0.000 2.962 740 Q HA 0.163 4.500 4.340 -0.005 0.000 0.251 740 Q C -0.218 175.771 176.000 -0.017 0.000 1.380 740 Q CA 0.171 55.971 55.803 -0.006 0.000 0.926 740 Q CB -1.313 27.423 28.738 -0.003 0.000 1.704 740 Q HN 0.368 nan 8.270 nan 0.000 0.563 741 I N -1.582 118.978 120.570 -0.015 0.000 2.533 741 I HA 0.321 4.488 4.170 -0.005 0.000 0.284 741 I C 0.543 176.659 176.117 -0.002 0.000 1.109 741 I CA -0.829 60.450 61.300 -0.035 0.000 1.412 741 I CB 0.499 38.508 38.000 0.015 0.000 1.396 741 I HN 0.207 nan 8.210 nan 0.000 0.543 742 A N 8.648 131.428 122.820 -0.065 0.000 2.616 742 A HA 0.060 4.377 4.320 -0.005 0.000 0.234 742 A C -0.844 176.820 177.584 0.133 0.000 1.024 742 A CA -0.568 51.480 52.037 0.018 0.000 0.758 742 A CB -0.600 18.399 19.000 -0.002 0.000 0.939 742 A HN 0.821 nan 8.150 nan 0.000 0.510 743 P HA -0.199 nan 4.420 nan 0.000 0.226 743 P C 0.767 178.164 177.300 0.161 0.000 1.146 743 P CA 1.512 64.686 63.100 0.123 0.000 0.773 743 P CB 0.155 31.902 31.700 0.078 0.000 0.772 744 E N -0.587 119.736 120.200 0.204 0.000 2.076 744 E HA -0.161 4.186 4.350 -0.005 0.000 0.190 744 E C 1.814 178.559 176.600 0.242 0.000 0.979 744 E CA 1.103 57.614 56.400 0.185 0.000 0.807 744 E CB -1.193 28.610 29.700 0.171 0.000 0.761 744 E HN 0.290 nan 8.360 nan 0.000 0.454 745 Y N 1.975 122.357 120.300 0.137 0.000 2.395 745 Y HA 0.002 4.549 4.550 -0.005 0.000 0.293 745 Y C 2.481 178.629 175.900 0.413 0.000 1.123 745 Y CA 0.496 58.754 58.100 0.264 0.000 1.227 745 Y CB -0.294 38.363 38.460 0.328 0.000 1.012 745 Y HN -0.021 nan 8.280 nan 0.000 0.552 746 K N 1.112 121.779 120.400 0.445 0.000 2.001 746 K HA -0.263 4.054 4.320 -0.005 0.000 0.214 746 K C 1.397 178.178 176.600 0.302 0.000 1.050 746 K CA 2.211 58.694 56.287 0.328 0.000 0.934 746 K CB -0.545 32.071 32.500 0.194 0.000 0.718 746 K HN 0.513 nan 8.250 nan 0.000 0.443 747 N N -0.587 118.253 118.700 0.234 0.000 2.025 747 N HA -0.234 4.503 4.740 -0.005 0.000 0.194 747 N C 1.970 177.623 175.510 0.238 0.000 1.044 747 N CA 1.494 54.657 53.050 0.188 0.000 0.851 747 N CB -0.467 38.097 38.487 0.127 0.000 1.036 747 N HN 0.194 nan 8.380 nan 0.000 0.422 748 Y N 1.602 121.937 120.300 0.060 0.000 1.997 748 Y HA -0.338 4.209 4.550 -0.004 0.000 0.265 748 Y C 2.047 177.992 175.900 0.075 0.000 1.193 748 Y CA 1.613 59.714 58.100 0.001 0.000 1.106 748 Y CB -1.022 37.305 38.460 -0.221 0.000 0.940 748 Y HN -0.000 nan 8.280 nan 0.000 0.494 749 F N 0.532 120.523 119.950 0.069 0.000 2.115 749 F HA -0.324 4.200 4.527 -0.004 0.000 0.300 749 F C 2.538 178.276 175.800 -0.103 0.000 1.092 749 F CA 2.138 60.080 58.000 -0.096 0.000 1.245 749 F CB -0.857 38.156 39.000 0.021 0.000 0.995 749 F HN 0.191 nan 8.300 nan 0.000 0.481 750 Q N -1.152 118.754 119.800 0.177 0.000 2.234 750 Q HA -0.241 4.096 4.340 -0.005 0.000 0.206 750 Q C 2.040 178.082 176.000 0.070 0.000 0.980 750 Q CA 1.534 57.398 55.803 0.103 0.000 0.869 750 Q CB -0.901 27.912 28.738 0.124 0.000 0.912 750 Q HN 0.635 nan 8.270 nan 0.000 0.436 751 Y N 0.490 120.755 120.300 -0.060 0.000 2.231 751 Y HA -0.005 4.542 4.550 -0.004 0.000 0.294 751 Y C 1.937 177.738 175.900 -0.165 0.000 1.120 751 Y CA 0.724 58.775 58.100 -0.082 0.000 1.141 751 Y CB -0.358 38.079 38.460 -0.039 0.000 1.022 751 Y HN -0.051 nan 8.280 nan 0.000 0.523 752 L N 0.510 121.465 121.223 -0.446 0.000 2.349 752 L HA -0.213 4.124 4.340 -0.005 0.000 0.220 752 L C 2.283 178.933 176.870 -0.366 0.000 1.130 752 L CA 1.322 55.832 54.840 -0.549 0.000 0.791 752 L CB -0.399 41.311 42.059 -0.583 0.000 0.918 752 L HN 0.276 nan 8.230 nan 0.000 0.444 753 K N 0.118 120.370 120.400 -0.248 0.000 1.995 753 K HA -0.195 4.123 4.320 -0.005 0.000 0.207 753 K C 1.964 178.489 176.600 -0.124 0.000 1.041 753 K CA 1.203 57.403 56.287 -0.144 0.000 0.942 753 K CB -0.064 32.367 32.500 -0.115 0.000 0.731 753 K HN 0.142 nan 8.250 nan 0.000 0.439 754 E N 0.863 120.979 120.200 -0.140 0.000 2.169 754 E HA -0.270 4.077 4.350 -0.005 0.000 0.202 754 E C 1.949 178.403 176.600 -0.242 0.000 1.016 754 E CA 1.325 57.634 56.400 -0.151 0.000 0.817 754 E CB 0.186 29.825 29.700 -0.101 0.000 0.736 754 E HN 0.112 nan 8.360 nan 0.000 0.462 755 R N 0.318 120.610 120.500 -0.348 0.000 2.147 755 R HA -0.180 4.157 4.340 -0.005 0.000 0.225 755 R C 2.440 178.564 176.300 -0.294 0.000 1.120 755 R CA 1.610 57.501 56.100 -0.348 0.000 0.891 755 R CB -1.094 28.934 30.300 -0.452 0.000 0.822 755 R HN 0.322 nan 8.270 nan 0.000 0.433 756 I N 1.174 121.572 120.570 -0.288 0.000 2.130 756 I HA -0.371 3.796 4.170 -0.005 0.000 0.241 756 I C 2.361 178.211 176.117 -0.444 0.000 1.023 756 I CA 2.027 63.157 61.300 -0.284 0.000 1.293 756 I CB -1.874 36.034 38.000 -0.153 0.000 1.001 756 I HN 0.279 nan 8.210 nan 0.000 0.407 757 T N 1.912 116.107 114.554 -0.597 0.000 2.516 757 T HA -0.232 4.115 4.350 -0.005 0.000 0.261 757 T C 1.716 176.117 174.700 -0.499 0.000 1.130 757 T CA 2.029 63.572 62.100 -0.928 0.000 1.193 757 T CB -0.552 67.950 68.868 -0.611 0.000 0.864 757 T HN 0.318 nan 8.240 nan 0.000 0.410 758 N N 0.912 119.436 118.700 -0.294 0.000 2.133 758 N HA -0.178 4.559 4.740 -0.005 0.000 0.193 758 N C 2.010 177.435 175.510 -0.141 0.000 1.012 758 N CA 1.590 54.540 53.050 -0.167 0.000 0.871 758 N CB -0.487 37.925 38.487 -0.125 0.000 1.011 758 N HN 0.453 nan 8.380 nan 0.000 0.435 759 Q N 0.895 120.587 119.800 -0.179 0.000 2.119 759 Q HA 0.011 4.348 4.340 -0.005 0.000 0.201 759 Q C 1.786 177.743 176.000 -0.072 0.000 0.972 759 Q CA 1.048 56.776 55.803 -0.125 0.000 0.847 759 Q CB -0.074 28.563 28.738 -0.169 0.000 0.903 759 Q HN 0.160 nan 8.270 nan 0.000 0.433 760 V N 0.351 120.192 119.914 -0.122 0.000 2.591 760 V HA -0.144 3.973 4.120 -0.005 0.000 0.249 760 V C 2.186 178.316 176.094 0.059 0.000 1.053 760 V CA 1.519 63.819 62.300 0.001 0.000 1.068 760 V CB -0.495 31.345 31.823 0.029 0.000 0.689 760 V HN 0.329 nan 8.190 nan 0.000 0.462 761 Q N 0.118 119.921 119.800 0.005 0.000 2.050 761 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 761 Q C 2.043 178.088 176.000 0.075 0.000 0.980 761 Q CA 1.881 57.722 55.803 0.063 0.000 0.840 761 Q CB -0.567 28.189 28.738 0.031 0.000 0.898 761 Q HN 0.547 nan 8.270 nan 0.000 0.424 762 L N -0.135 121.114 121.223 0.043 0.000 1.956 762 L HA -0.195 4.142 4.340 -0.005 0.000 0.216 762 L C 1.939 178.852 176.870 0.073 0.000 1.073 762 L CA 1.861 56.738 54.840 0.062 0.000 0.762 762 L CB -0.684 41.376 42.059 0.001 0.000 0.889 762 L HN 0.362 nan 8.230 nan 0.000 0.433 763 L N -1.159 120.084 121.223 0.034 0.000 2.349 763 L HA -0.240 4.097 4.340 -0.005 0.000 0.220 763 L C 2.359 179.306 176.870 0.128 0.000 1.130 763 L CA 0.921 55.789 54.840 0.048 0.000 0.791 763 L CB -0.404 41.704 42.059 0.082 0.000 0.918 763 L HN 0.430 nan 8.230 nan 0.000 0.444 764 L N -0.828 120.481 121.223 0.143 0.000 2.071 764 L HA -0.097 4.240 4.340 -0.005 0.000 0.201 764 L C 2.456 179.412 176.870 0.144 0.000 1.076 764 L CA 1.432 56.359 54.840 0.144 0.000 0.755 764 L CB -0.590 41.553 42.059 0.140 0.000 0.915 764 L HN 0.317 nan 8.230 nan 0.000 0.445 765 T N -4.269 110.378 114.554 0.154 0.000 3.219 765 T HA -0.176 4.171 4.350 -0.005 0.000 0.264 765 T C 1.161 175.956 174.700 0.159 0.000 1.178 765 T CA 0.893 63.073 62.100 0.134 0.000 1.057 765 T CB -0.552 68.385 68.868 0.116 0.000 0.919 765 T HN 0.288 nan 8.240 nan 0.000 0.545 766 H N -0.450 118.647 119.070 0.045 0.000 2.592 766 H HA 0.323 4.876 4.556 -0.005 0.000 0.265 766 H C 2.007 177.355 175.328 0.035 0.000 0.955 766 H CA 0.693 56.765 56.048 0.041 0.000 1.175 766 H CB 0.433 30.224 29.762 0.049 0.000 1.433 766 H HN 0.606 nan 8.280 nan 0.000 0.537 767 Q N -0.234 119.636 119.800 0.117 0.000 2.061 767 Q HA 0.144 4.481 4.340 -0.005 0.000 0.159 767 Q C -0.537 175.481 176.000 0.030 0.000 0.530 767 Q CA -0.311 55.531 55.803 0.065 0.000 0.728 767 Q CB 0.933 29.716 28.738 0.076 0.000 1.004 767 Q HN -0.006 nan 8.270 nan 0.000 0.426 768 K N 1.957 122.370 120.400 0.022 0.000 2.419 768 K HA 0.372 4.689 4.320 -0.005 0.000 0.244 768 K C -1.287 175.319 176.600 0.010 0.000 1.045 768 K CA -0.112 56.175 56.287 0.001 0.000 1.004 768 K CB 1.533 34.016 32.500 -0.027 0.000 1.376 768 K HN 0.087 nan 8.250 nan 0.000 0.460 769 S N 2.712 118.423 115.700 0.018 0.000 2.622 769 S HA 0.280 4.748 4.470 -0.005 0.000 0.283 769 S C 0.168 174.781 174.600 0.022 0.000 1.197 769 S CA -0.543 57.675 58.200 0.029 0.000 1.146 769 S CB -0.008 63.220 63.200 0.048 0.000 1.007 769 S HN 0.729 nan 8.310 nan 0.000 0.478 770 N N 3.383 122.093 118.700 0.018 0.000 2.200 770 N HA 0.207 4.944 4.740 -0.005 0.000 0.233 770 N C -0.464 175.058 175.510 0.019 0.000 1.236 770 N CA -0.147 52.911 53.050 0.014 0.000 0.845 770 N CB 0.329 38.816 38.487 0.001 0.000 1.257 770 N HN 0.431 nan 8.380 nan 0.000 0.472 771 I N 2.899 123.481 120.570 0.020 0.000 2.452 771 I HA 0.142 4.310 4.170 -0.005 0.000 0.287 771 I C 0.006 176.157 176.117 0.057 0.000 1.079 771 I CA 0.352 61.668 61.300 0.027 0.000 1.387 771 I CB 0.534 38.544 38.000 0.017 0.000 1.404 771 I HN 0.075 nan 8.210 nan 0.000 0.522 772 E N 4.582 124.816 120.200 0.057 0.000 2.216 772 E HA 0.116 4.463 4.350 -0.005 0.000 0.279 772 E C 0.523 177.186 176.600 0.105 0.000 0.997 772 E CA -0.512 55.942 56.400 0.089 0.000 0.817 772 E CB 1.337 31.081 29.700 0.073 0.000 1.096 772 E HN 0.479 nan 8.360 nan 0.000 0.393 773 F N 4.369 124.326 119.950 0.011 0.000 2.063 773 F HA -0.372 4.152 4.527 -0.004 0.000 0.297 773 F C 2.228 178.025 175.800 -0.006 0.000 1.099 773 F CA 2.256 60.243 58.000 -0.021 0.000 1.220 773 F CB 0.005 38.946 39.000 -0.099 0.000 0.972 773 F HN 0.442 nan 8.300 nan 0.000 0.487 774 K N 0.146 120.541 120.400 -0.008 0.000 2.113 774 K HA -0.224 4.093 4.320 -0.005 0.000 0.208 774 K C 2.192 178.754 176.600 -0.064 0.000 1.047 774 K CA 2.012 58.268 56.287 -0.052 0.000 0.928 774 K CB -0.391 32.164 32.500 0.091 0.000 0.716 774 K HN 0.488 nan 8.250 nan 0.000 0.446 775 L N 0.601 121.805 121.223 -0.033 0.000 2.068 775 L HA -0.106 4.231 4.340 -0.005 0.000 0.204 775 L C 2.467 179.319 176.870 -0.029 0.000 1.076 775 L CA 0.640 55.471 54.840 -0.015 0.000 0.753 775 L CB -0.270 41.791 42.059 0.003 0.000 0.910 775 L HN 0.306 nan 8.230 nan 0.000 0.439 776 L N -1.348 119.849 121.223 -0.043 0.000 2.189 776 L HA -0.309 4.029 4.340 -0.005 0.000 0.214 776 L C 2.606 179.492 176.870 0.027 0.000 1.097 776 L CA 1.325 56.166 54.840 0.003 0.000 0.764 776 L CB -0.260 41.831 42.059 0.053 0.000 0.900 776 L HN 0.250 nan 8.230 nan 0.000 0.436 777 Y N 1.061 121.181 120.300 -0.301 0.000 2.060 777 Y HA -0.290 4.258 4.550 -0.005 0.000 0.276 777 Y C 2.541 178.401 175.900 -0.067 0.000 1.127 777 Y CA 1.555 59.500 58.100 -0.258 0.000 1.104 777 Y CB -0.467 37.717 38.460 -0.459 0.000 0.983 777 Y HN 0.073 nan 8.280 nan 0.000 0.483 778 K N 0.292 120.651 120.400 -0.068 0.000 2.056 778 K HA -0.359 3.958 4.320 -0.005 0.000 0.225 778 K C 1.740 178.265 176.600 -0.124 0.000 1.053 778 K CA 2.542 58.760 56.287 -0.115 0.000 0.966 778 K CB -1.239 31.236 32.500 -0.041 0.000 0.735 778 K HN 0.592 nan 8.250 nan 0.000 0.455 779 Q N 0.335 120.097 119.800 -0.064 0.000 2.592 779 Q HA -0.107 4.230 4.340 -0.005 0.000 0.219 779 Q C 0.219 176.177 176.000 -0.070 0.000 0.984 779 Q CA 0.395 56.167 55.803 -0.051 0.000 0.911 779 Q CB -0.152 28.575 28.738 -0.019 0.000 0.962 779 Q HN 0.143 nan 8.270 nan 0.000 0.532 780 L N 0.324 121.475 121.223 -0.120 0.000 2.360 780 L HA 0.250 4.587 4.340 -0.005 0.000 0.271 780 L C 0.173 176.871 176.870 -0.286 0.000 1.057 780 L CA 0.059 54.766 54.840 -0.222 0.000 0.803 780 L CB 1.113 43.010 42.059 -0.269 0.000 1.207 780 L HN 0.084 nan 8.230 nan 0.000 0.445 781 N N 1.245 119.720 118.700 -0.374 0.000 2.851 781 N HA 0.257 4.994 4.740 -0.005 0.000 0.248 781 N C -0.515 174.831 175.510 -0.273 0.000 1.221 781 N CA -0.256 52.655 53.050 -0.233 0.000 0.847 781 N CB 0.393 38.799 38.487 -0.135 0.000 1.150 781 N HN 0.390 nan 8.380 nan 0.000 0.507 782 F N 1.203 121.163 119.950 0.017 0.000 2.777 782 F HA 0.152 4.676 4.527 -0.004 0.000 0.291 782 F C 1.804 177.631 175.800 0.047 0.000 1.187 782 F CA -0.173 57.859 58.000 0.053 0.000 1.406 782 F CB 0.302 39.341 39.000 0.065 0.000 0.982 782 F HN 0.340 nan 8.300 nan 0.000 0.509 783 T N 0.233 114.864 114.554 0.128 0.000 2.645 783 T HA -0.146 4.201 4.350 -0.005 0.000 0.233 783 T C 1.888 176.646 174.700 0.097 0.000 1.158 783 T CA 1.635 63.792 62.100 0.095 0.000 1.610 783 T CB -0.103 68.793 68.868 0.047 0.000 1.059 783 T HN 0.475 nan 8.240 nan 0.000 0.395 784 E N 1.399 121.640 120.200 0.069 0.000 2.207 784 E HA 0.060 4.407 4.350 -0.005 0.000 0.197 784 E C 0.461 177.103 176.600 0.071 0.000 0.914 784 E CA -0.140 56.301 56.400 0.068 0.000 0.914 784 E CB -0.303 29.426 29.700 0.047 0.000 0.893 784 E HN 0.540 nan 8.360 nan 0.000 0.479 785 N N 0.663 119.395 118.700 0.052 0.000 2.530 785 N HA 0.080 4.817 4.740 -0.005 0.000 0.277 785 N C 0.146 175.692 175.510 0.059 0.000 1.168 785 N CA -0.345 52.734 53.050 0.048 0.000 0.979 785 N CB 1.627 40.130 38.487 0.026 0.000 1.141 785 N HN 0.080 nan 8.380 nan 0.000 0.459 786 E N 0.044 120.288 120.200 0.074 0.000 2.421 786 E HA -0.013 4.334 4.350 -0.005 0.000 0.209 786 E C 1.019 177.662 176.600 0.071 0.000 0.871 786 E CA 0.532 56.995 56.400 0.105 0.000 1.064 786 E CB -0.029 29.761 29.700 0.150 0.000 1.075 786 E HN 0.819 nan 8.360 nan 0.000 0.513 787 T N 0.808 115.388 114.554 0.044 0.000 2.210 787 T HA -0.348 3.999 4.350 -0.005 0.000 0.204 787 T C 1.730 176.443 174.700 0.022 0.000 1.651 787 T CA 1.882 63.998 62.100 0.027 0.000 1.240 787 T CB -1.296 67.583 68.868 0.018 0.000 0.866 787 T HN 0.351 nan 8.240 nan 0.000 0.385 788 D N 1.716 122.118 120.400 0.004 0.000 2.203 788 D HA -0.260 4.377 4.640 -0.005 0.000 0.199 788 D C 1.973 178.259 176.300 -0.023 0.000 0.997 788 D CA 1.640 55.632 54.000 -0.013 0.000 0.863 788 D CB -0.922 39.864 40.800 -0.024 0.000 0.928 788 D HN 0.468 nan 8.370 nan 0.000 0.458 789 N N 0.487 119.177 118.700 -0.017 0.000 2.112 789 N HA -0.271 4.466 4.740 -0.005 0.000 0.200 789 N C 1.642 177.146 175.510 -0.010 0.000 1.011 789 N CA 1.477 54.513 53.050 -0.023 0.000 0.891 789 N CB -0.821 37.657 38.487 -0.017 0.000 1.060 789 N HN 0.291 nan 8.380 nan 0.000 0.478 790 F N 1.815 121.586 119.950 -0.298 0.000 2.113 790 F HA -0.037 4.487 4.527 -0.005 0.000 0.297 790 F C 2.329 178.015 175.800 -0.189 0.000 1.103 790 F CA 1.404 59.084 58.000 -0.533 0.000 1.248 790 F CB -0.505 38.058 39.000 -0.728 0.000 0.999 790 F HN 0.159 nan 8.300 nan 0.000 0.475 791 E N -0.364 119.732 120.200 -0.173 0.000 2.118 791 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 791 E C 2.289 178.762 176.600 -0.212 0.000 0.992 791 E CA 1.589 57.863 56.400 -0.210 0.000 0.804 791 E CB -0.377 29.268 29.700 -0.092 0.000 0.741 791 E HN 0.299 nan 8.360 nan 0.000 0.458 792 V N 1.222 121.055 119.914 -0.134 0.000 2.216 792 V HA -0.272 3.845 4.120 -0.005 0.000 0.243 792 V C 2.001 178.026 176.094 -0.116 0.000 1.044 792 V CA 1.997 64.238 62.300 -0.098 0.000 0.995 792 V CB -0.716 31.081 31.823 -0.044 0.000 0.633 792 V HN 0.240 nan 8.190 nan 0.000 0.446 793 F N 1.025 120.851 119.950 -0.207 0.000 2.082 793 F HA -0.351 4.173 4.527 -0.005 0.000 0.298 793 F C 2.608 178.250 175.800 -0.263 0.000 1.091 793 F CA 2.595 60.496 58.000 -0.165 0.000 1.230 793 F CB -0.628 38.305 39.000 -0.112 0.000 0.983 793 F HN 0.251 nan 8.300 nan 0.000 0.485 794 Q N 1.054 120.552 119.800 -0.505 0.000 1.900 794 Q HA -0.314 4.023 4.340 -0.005 0.000 0.219 794 Q C 2.275 178.028 176.000 -0.412 0.000 1.012 794 Q CA 2.529 58.014 55.803 -0.531 0.000 0.876 794 Q CB -0.670 27.794 28.738 -0.457 0.000 0.952 794 Q HN 0.511 nan 8.270 nan 0.000 0.419 795 K N 0.012 120.241 120.400 -0.285 0.000 2.107 795 K HA -0.189 4.128 4.320 -0.005 0.000 0.211 795 K C 2.136 178.605 176.600 -0.219 0.000 1.049 795 K CA 1.756 57.918 56.287 -0.209 0.000 0.927 795 K CB -0.383 32.025 32.500 -0.153 0.000 0.714 795 K HN 0.408 nan 8.250 nan 0.000 0.452 796 I N 1.206 121.625 120.570 -0.253 0.000 2.502 796 I HA -0.207 3.960 4.170 -0.005 0.000 0.258 796 I C 1.788 177.747 176.117 -0.264 0.000 1.172 796 I CA 1.375 62.539 61.300 -0.226 0.000 1.430 796 I CB -0.972 36.905 38.000 -0.205 0.000 1.086 796 I HN 0.247 nan 8.210 nan 0.000 0.440 797 I N -2.220 118.132 120.570 -0.364 0.000 3.266 797 I HA 0.473 4.640 4.170 -0.005 0.000 0.346 797 I C -0.807 175.186 176.117 -0.206 0.000 1.458 797 I CA -0.310 60.809 61.300 -0.301 0.000 0.997 797 I CB 0.109 37.854 38.000 -0.425 0.000 1.733 797 I HN -0.171 nan 8.210 nan 0.000 0.507 798 D N 0.000 120.304 120.400 -0.160 0.000 6.856 798 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 798 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 798 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683