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 1xfw_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 0.000 175.496 175.510 -0.023 0.000 1.280 64 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 64 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 65 N N 1.098 119.783 118.700 -0.026 0.000 2.421 65 N HA 0.290 5.025 4.740 -0.008 0.000 0.285 65 N C 0.454 175.929 175.510 -0.057 0.000 1.027 65 N CA -0.595 52.438 53.050 -0.028 0.000 0.918 65 N CB 1.781 40.260 38.487 -0.012 0.000 1.152 65 N HN 0.526 nan 8.380 nan 0.000 0.485 66 L N 3.373 124.556 121.223 -0.066 0.000 2.023 66 L HA 0.228 4.564 4.340 -0.008 0.000 0.205 66 L C 0.382 177.157 176.870 -0.159 0.000 1.073 66 L CA 1.473 56.239 54.840 -0.123 0.000 0.745 66 L CB -0.091 41.901 42.059 -0.111 0.000 0.900 66 L HN 0.365 nan 8.230 nan 0.000 0.435 67 V N 1.030 120.901 119.914 -0.072 0.000 2.546 67 V HA 0.369 4.485 4.120 -0.008 0.000 0.284 67 V C -0.472 175.637 176.094 0.024 0.000 1.050 67 V CA -0.599 61.691 62.300 -0.017 0.000 0.981 67 V CB 1.012 32.917 31.823 0.137 0.000 0.990 67 V HN 0.353 nan 8.190 nan 0.000 0.474 68 K N 3.598 124.026 120.400 0.046 0.000 2.292 68 K HA 0.572 4.887 4.320 -0.008 0.000 0.257 68 K C -0.569 176.189 176.600 0.264 0.000 0.940 68 K CA -0.271 56.105 56.287 0.149 0.000 0.811 68 K CB 1.915 34.552 32.500 0.229 0.000 1.120 68 K HN 0.842 nan 8.250 nan 0.000 0.428 69 T N -0.031 114.653 114.554 0.217 0.000 2.801 69 T HA 0.255 4.600 4.350 -0.008 0.000 0.306 69 T C 0.776 175.592 174.700 0.194 0.000 1.020 69 T CA -0.752 61.479 62.100 0.218 0.000 0.948 69 T CB 1.393 70.339 68.868 0.131 0.000 0.962 69 T HN 0.447 nan 8.240 nan 0.000 0.465 70 E N 2.907 123.234 120.200 0.211 0.000 1.998 70 E HA 0.067 4.413 4.350 -0.008 0.000 0.196 70 E C -0.380 176.368 176.600 0.246 0.000 1.003 70 E CA 0.962 57.462 56.400 0.167 0.000 0.829 70 E CB 0.048 29.814 29.700 0.110 0.000 0.777 70 E HN 0.764 nan 8.360 nan 0.000 0.460 71 F N 1.255 121.233 119.950 0.047 0.000 2.350 71 F HA 0.165 4.687 4.527 -0.008 0.000 0.365 71 F C 0.014 175.824 175.800 0.016 0.000 1.122 71 F CA -0.691 57.325 58.000 0.027 0.000 1.139 71 F CB 0.835 39.849 39.000 0.023 0.000 1.220 71 F HN -0.008 nan 8.300 nan 0.000 0.499 72 T N 0.991 115.618 114.554 0.122 0.000 4.099 72 T HA 0.029 4.375 4.350 -0.008 0.000 0.223 72 T C 0.498 175.016 174.700 -0.303 0.000 0.968 72 T CA -0.305 61.759 62.100 -0.059 0.000 0.966 72 T CB -0.363 68.502 68.868 -0.006 0.000 1.328 72 T HN 0.613 nan 8.240 nan 0.000 0.783 73 N N 0.986 119.355 118.700 -0.552 0.000 2.420 73 N HA 0.074 4.810 4.740 -0.008 0.000 0.185 73 N C 0.575 175.851 175.510 -0.389 0.000 1.033 73 N CA 0.434 53.002 53.050 -0.804 0.000 0.879 73 N CB 0.352 37.987 38.487 -1.420 0.000 1.071 73 N HN 0.416 nan 8.380 nan 0.000 0.437 74 E N -0.340 119.699 120.200 -0.269 0.000 2.816 74 E HA 0.120 4.466 4.350 -0.008 0.000 0.260 74 E C 0.728 177.236 176.600 -0.154 0.000 1.414 74 E CA 0.099 56.387 56.400 -0.186 0.000 1.074 74 E CB 0.282 29.877 29.700 -0.176 0.000 1.123 74 E HN 0.433 nan 8.360 nan 0.000 0.664 75 T N -2.088 112.392 114.554 -0.124 0.000 3.070 75 T HA 0.132 4.478 4.350 -0.008 0.000 0.295 75 T C 1.442 176.082 174.700 -0.099 0.000 1.221 75 T CA -0.674 61.370 62.100 -0.093 0.000 0.926 75 T CB -0.132 68.702 68.868 -0.058 0.000 2.158 75 T HN 0.160 nan 8.240 nan 0.000 0.573 76 L N 1.266 122.445 121.223 -0.075 0.000 2.187 76 L HA -0.114 4.221 4.340 -0.008 0.000 0.213 76 L C 2.388 179.197 176.870 -0.102 0.000 1.100 76 L CA 1.752 56.547 54.840 -0.075 0.000 0.765 76 L CB -1.739 40.292 42.059 -0.047 0.000 0.904 76 L HN 0.645 nan 8.230 nan 0.000 0.437 77 D N 0.474 120.800 120.400 -0.123 0.000 2.149 77 D HA -0.259 4.376 4.640 -0.008 0.000 0.194 77 D C 2.120 178.279 176.300 -0.235 0.000 1.001 77 D CA 1.910 55.784 54.000 -0.211 0.000 0.849 77 D CB 0.169 40.744 40.800 -0.376 0.000 0.939 77 D HN 0.388 nan 8.370 nan 0.000 0.449 78 K N 0.940 121.215 120.400 -0.207 0.000 2.044 78 K HA -0.015 4.300 4.320 -0.008 0.000 0.204 78 K C 2.226 178.721 176.600 -0.175 0.000 1.045 78 K CA 0.580 56.757 56.287 -0.183 0.000 0.951 78 K CB -0.550 31.860 32.500 -0.148 0.000 0.738 78 K HN 0.045 nan 8.250 nan 0.000 0.443 79 I N 1.154 121.634 120.570 -0.149 0.000 2.052 79 I HA -0.291 3.874 4.170 -0.008 0.000 0.235 79 I C 2.308 178.333 176.117 -0.153 0.000 1.046 79 I CA 1.710 62.924 61.300 -0.144 0.000 1.308 79 I CB -0.497 37.442 38.000 -0.102 0.000 1.031 79 I HN 0.356 nan 8.210 nan 0.000 0.395 80 Q N 0.663 120.393 119.800 -0.117 0.000 2.631 80 Q HA -0.207 4.128 4.340 -0.008 0.000 0.220 80 Q C 1.597 177.531 176.000 -0.109 0.000 0.978 80 Q CA 1.202 56.947 55.803 -0.096 0.000 0.961 80 Q CB -0.241 28.458 28.738 -0.065 0.000 0.988 80 Q HN 0.513 nan 8.270 nan 0.000 0.567 81 Q N -2.166 117.542 119.800 -0.154 0.000 2.471 81 Q HA 0.000 4.335 4.340 -0.008 0.000 0.241 81 Q C 1.448 177.308 176.000 -0.232 0.000 0.886 81 Q CA 0.955 56.665 55.803 -0.155 0.000 0.953 81 Q CB 0.488 29.133 28.738 -0.154 0.000 1.108 81 Q HN 0.584 nan 8.270 nan 0.000 0.575 82 T N -1.372 112.961 114.554 -0.368 0.000 2.951 82 T HA -0.060 4.285 4.350 -0.008 0.000 0.268 82 T C 1.610 176.065 174.700 -0.408 0.000 1.073 82 T CA 0.893 62.581 62.100 -0.687 0.000 1.134 82 T CB -0.017 68.212 68.868 -1.065 0.000 0.884 82 T HN 0.228 nan 8.240 nan 0.000 0.479 83 Q N 1.035 120.693 119.800 -0.236 0.000 1.969 83 Q HA -0.078 4.257 4.340 -0.008 0.000 0.198 83 Q C 2.045 178.002 176.000 -0.071 0.000 0.978 83 Q CA 1.379 57.109 55.803 -0.121 0.000 0.830 83 Q CB -0.287 28.400 28.738 -0.086 0.000 0.896 83 Q HN 0.434 nan 8.270 nan 0.000 0.431 84 D N 0.553 120.912 120.400 -0.067 0.000 2.362 84 D HA -0.148 4.488 4.640 -0.008 0.000 0.215 84 D C 1.497 177.796 176.300 -0.001 0.000 0.978 84 D CA 0.809 54.792 54.000 -0.027 0.000 0.921 84 D CB 0.088 40.871 40.800 -0.029 0.000 0.895 84 D HN 0.083 nan 8.370 nan 0.000 0.494 85 L N -0.434 120.777 121.223 -0.020 0.000 2.189 85 L HA 0.097 4.433 4.340 -0.008 0.000 0.199 85 L C 2.145 179.115 176.870 0.165 0.000 1.074 85 L CA 0.860 55.744 54.840 0.075 0.000 0.783 85 L CB -0.292 41.767 42.059 -0.000 0.000 0.955 85 L HN -0.029 nan 8.230 nan 0.000 0.460 86 L N -0.141 121.160 121.223 0.129 0.000 2.217 86 L HA -0.142 4.193 4.340 -0.008 0.000 0.211 86 L C 2.209 179.126 176.870 0.078 0.000 1.107 86 L CA 1.051 55.979 54.840 0.147 0.000 0.783 86 L CB -0.661 41.481 42.059 0.137 0.000 0.919 86 L HN 0.341 nan 8.230 nan 0.000 0.442 87 K N 0.694 121.125 120.400 0.052 0.000 2.519 87 K HA -0.170 4.146 4.320 -0.008 0.000 0.196 87 K C 2.021 178.653 176.600 0.054 0.000 1.041 87 K CA 0.985 57.296 56.287 0.041 0.000 0.954 87 K CB -0.018 32.498 32.500 0.026 0.000 0.774 87 K HN 0.139 nan 8.250 nan 0.000 0.480 88 K N 1.605 122.045 120.400 0.067 0.000 2.335 88 K HA 0.106 4.421 4.320 -0.008 0.000 0.195 88 K C 0.261 176.892 176.600 0.052 0.000 1.058 88 K CA 0.008 56.346 56.287 0.086 0.000 0.988 88 K CB 0.245 32.803 32.500 0.097 0.000 0.880 88 K HN 0.231 nan 8.250 nan 0.000 0.513 89 I N 5.429 125.989 120.570 -0.017 0.000 2.441 89 I HA 0.134 4.299 4.170 -0.008 0.000 0.287 89 I C -2.015 174.014 176.117 -0.147 0.000 1.049 89 I CA -2.249 58.936 61.300 -0.193 0.000 1.381 89 I CB 1.034 38.974 38.000 -0.101 0.000 1.409 89 I HN 0.004 nan 8.210 nan 0.000 0.523 90 P HA -0.007 nan 4.420 nan 0.000 0.264 90 P C 0.206 177.507 177.300 0.001 0.000 1.229 90 P CA -0.180 62.900 63.100 -0.033 0.000 0.780 90 P CB 0.971 32.720 31.700 0.081 0.000 0.808 91 K N 3.966 124.380 120.400 0.023 0.000 2.128 91 K HA -0.258 4.057 4.320 -0.008 0.000 0.220 91 K C 1.345 177.957 176.600 0.021 0.000 1.049 91 K CA 2.320 58.620 56.287 0.022 0.000 0.948 91 K CB -0.756 31.762 32.500 0.031 0.000 0.742 91 K HN 0.443 nan 8.250 nan 0.000 0.465 92 D N -0.644 119.788 120.400 0.054 0.000 2.117 92 D HA -0.145 4.490 4.640 -0.008 0.000 0.197 92 D C 1.843 178.136 176.300 -0.011 0.000 0.987 92 D CA 1.375 55.409 54.000 0.057 0.000 0.829 92 D CB -0.370 40.510 40.800 0.133 0.000 0.961 92 D HN 0.156 nan 8.370 nan 0.000 0.460 93 V N 1.189 121.057 119.914 -0.076 0.000 2.688 93 V HA -0.204 3.911 4.120 -0.008 0.000 0.256 93 V C 2.145 178.145 176.094 -0.157 0.000 1.084 93 V CA 1.127 63.242 62.300 -0.310 0.000 1.103 93 V CB -0.313 31.247 31.823 -0.440 0.000 0.688 93 V HN 0.165 nan 8.190 nan 0.000 0.480 94 L N -0.848 120.339 121.223 -0.060 0.000 2.102 94 L HA 0.010 4.345 4.340 -0.008 0.000 0.202 94 L C 2.635 179.514 176.870 0.014 0.000 1.076 94 L CA 1.186 56.025 54.840 -0.001 0.000 0.761 94 L CB -0.774 41.279 42.059 -0.009 0.000 0.921 94 L HN 0.229 nan 8.230 nan 0.000 0.444 95 E N 0.527 120.722 120.200 -0.007 0.000 2.267 95 E HA -0.179 4.167 4.350 -0.008 0.000 0.197 95 E C 2.150 178.736 176.600 -0.023 0.000 0.998 95 E CA 1.122 57.518 56.400 -0.007 0.000 0.830 95 E CB -0.033 29.666 29.700 -0.002 0.000 0.751 95 E HN 0.574 nan 8.360 nan 0.000 0.491 96 I N -0.579 119.956 120.570 -0.058 0.000 2.617 96 I HA -0.198 3.968 4.170 -0.008 0.000 0.256 96 I C 2.137 178.175 176.117 -0.131 0.000 1.167 96 I CA 0.564 61.794 61.300 -0.117 0.000 1.469 96 I CB -0.155 37.718 38.000 -0.211 0.000 1.098 96 I HN 0.061 nan 8.210 nan 0.000 0.436 97 Y N 1.449 121.652 120.300 -0.160 0.000 2.134 97 Y HA -0.288 4.257 4.550 -0.008 0.000 0.283 97 Y C 3.045 178.868 175.900 -0.127 0.000 1.108 97 Y CA 1.708 59.712 58.100 -0.161 0.000 1.096 97 Y CB -0.076 38.279 38.460 -0.175 0.000 1.005 97 Y HN 0.166 nan 8.280 nan 0.000 0.487 98 S N -0.098 115.686 115.700 0.141 0.000 2.413 98 S HA -0.316 4.149 4.470 -0.008 0.000 0.237 98 S C 1.724 176.333 174.600 0.016 0.000 1.044 98 S CA 1.824 60.050 58.200 0.044 0.000 1.024 98 S CB -0.551 62.650 63.200 0.001 0.000 0.829 98 S HN 0.539 nan 8.310 nan 0.000 0.475 99 E N 1.523 121.721 120.200 -0.003 0.000 2.047 99 E HA 0.085 4.430 4.350 -0.008 0.000 0.191 99 E C 1.481 178.058 176.600 -0.038 0.000 0.987 99 E CA 1.015 57.398 56.400 -0.029 0.000 0.799 99 E CB -0.467 29.206 29.700 -0.045 0.000 0.752 99 E HN 0.702 nan 8.360 nan 0.000 0.449 100 L N -0.127 121.061 121.223 -0.058 0.000 2.762 100 L HA 0.157 4.493 4.340 -0.008 0.000 0.250 100 L C 1.269 178.124 176.870 -0.024 0.000 1.160 100 L CA 0.345 55.138 54.840 -0.079 0.000 0.951 100 L CB -0.842 41.109 42.059 -0.180 0.000 1.148 100 L HN 0.342 nan 8.230 nan 0.000 0.424 101 G N 0.050 108.848 108.800 -0.003 0.000 2.212 101 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.267 101 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.267 101 G C 0.689 175.603 174.900 0.024 0.000 1.002 101 G CA 0.159 45.260 45.100 0.001 0.000 0.729 101 G HN 0.592 nan 8.290 nan 0.000 0.517 102 G N -1.016 107.857 108.800 0.120 0.000 2.651 102 G HA2 0.550 4.505 3.960 -0.008 0.000 0.260 102 G HA3 0.550 4.505 3.960 -0.008 0.000 0.260 102 G C -0.192 174.629 174.900 -0.131 0.000 1.216 102 G CA 0.029 45.225 45.100 0.161 0.000 0.913 102 G HN 0.575 nan 8.290 nan 0.000 0.535 103 E N -0.749 119.237 120.200 -0.356 0.000 2.347 103 E HA 0.247 4.592 4.350 -0.008 0.000 0.285 103 E C -0.982 175.206 176.600 -0.688 0.000 0.925 103 E CA -0.520 55.586 56.400 -0.490 0.000 0.779 103 E CB 2.261 31.670 29.700 -0.485 0.000 1.233 103 E HN 0.334 nan 8.360 nan 0.000 0.414 104 I N 2.604 122.790 120.570 -0.640 0.000 2.353 104 I HA 0.275 4.441 4.170 -0.008 0.000 0.293 104 I C -0.695 175.070 176.117 -0.586 0.000 0.992 104 I CA -0.590 60.342 61.300 -0.613 0.000 1.268 104 I CB 0.636 38.330 38.000 -0.510 0.000 1.387 104 I HN 0.459 nan 8.210 nan 0.000 0.478 105 Y N 5.553 125.632 120.300 -0.369 0.000 2.342 105 Y HA 0.412 4.957 4.550 -0.008 0.000 0.338 105 Y C -0.531 175.168 175.900 -0.335 0.000 0.965 105 Y CA -0.768 57.184 58.100 -0.247 0.000 1.159 105 Y CB 1.236 39.623 38.460 -0.121 0.000 1.157 105 Y HN 0.351 nan 8.280 nan 0.000 0.486 106 F N 2.004 122.065 119.950 0.184 0.000 2.427 106 F HA 0.488 5.010 4.527 -0.008 0.000 0.346 106 F C 0.485 176.348 175.800 0.104 0.000 1.120 106 F CA -0.765 57.287 58.000 0.087 0.000 1.033 106 F CB 1.780 40.797 39.000 0.028 0.000 1.126 106 F HN 0.362 nan 8.300 nan 0.000 0.462 107 T N -1.550 113.168 114.554 0.273 0.000 2.773 107 T HA 0.386 4.731 4.350 -0.008 0.000 0.278 107 T C 0.130 174.948 174.700 0.196 0.000 1.011 107 T CA -0.570 61.648 62.100 0.197 0.000 1.014 107 T CB 2.117 71.055 68.868 0.118 0.000 1.293 107 T HN 0.386 nan 8.240 nan 0.000 0.554 108 D N -0.057 120.467 120.400 0.207 0.000 2.296 108 D HA 0.192 4.828 4.640 -0.008 0.000 0.248 108 D C 0.228 176.621 176.300 0.156 0.000 1.162 108 D CA 0.292 54.425 54.000 0.222 0.000 0.956 108 D CB -0.056 41.014 40.800 0.451 0.000 1.011 108 D HN 0.622 nan 8.370 nan 0.000 0.404 109 I N 1.259 121.915 120.570 0.143 0.000 2.668 109 I HA 0.308 4.473 4.170 -0.008 0.000 0.276 109 I C -1.537 174.613 176.117 0.054 0.000 1.139 109 I CA -0.573 60.779 61.300 0.086 0.000 1.133 109 I CB 1.138 39.176 38.000 0.064 0.000 1.327 109 I HN -0.091 nan 8.210 nan 0.000 0.520 110 D N 5.474 125.918 120.400 0.074 0.000 2.421 110 D HA 0.396 5.032 4.640 -0.008 0.000 0.254 110 D C 0.413 176.775 176.300 0.103 0.000 1.238 110 D CA -0.488 53.560 54.000 0.080 0.000 0.919 110 D CB 2.080 42.941 40.800 0.103 0.000 1.152 110 D HN 0.210 nan 8.370 nan 0.000 0.552 111 L N 0.479 121.748 121.223 0.077 0.000 2.327 111 L HA 0.176 4.512 4.340 -0.008 0.000 0.192 111 L C 0.888 177.867 176.870 0.183 0.000 1.158 111 L CA 0.029 54.947 54.840 0.130 0.000 0.813 111 L CB -0.260 41.860 42.059 0.101 0.000 1.021 111 L HN 0.205 nan 8.230 nan 0.000 0.481 112 V N -0.347 119.640 119.914 0.121 0.000 3.923 112 V HA -0.154 3.961 4.120 -0.008 0.000 0.292 112 V C 0.510 176.718 176.094 0.190 0.000 1.070 112 V CA -0.376 61.995 62.300 0.119 0.000 1.103 112 V CB -0.299 31.515 31.823 -0.014 0.000 1.175 112 V HN 0.355 nan 8.190 nan 0.000 0.471 113 E N -0.127 120.128 120.200 0.091 0.000 2.950 113 E HA -0.032 4.313 4.350 -0.008 0.000 0.312 113 E C 0.071 176.755 176.600 0.139 0.000 1.258 113 E CA 0.353 56.828 56.400 0.125 0.000 1.363 113 E CB -0.485 29.207 29.700 -0.014 0.000 1.109 113 E HN 0.691 nan 8.360 nan 0.000 0.484 114 H N 0.231 119.320 119.070 0.031 0.000 3.017 114 H HA 0.174 4.726 4.556 -0.008 0.000 0.255 114 H C 0.218 175.539 175.328 -0.012 0.000 0.990 114 H CA -0.037 56.011 56.048 0.000 0.000 1.205 114 H CB 0.674 30.434 29.762 -0.002 0.000 1.460 114 H HN -0.029 nan 8.280 nan 0.000 0.478 115 K N 1.732 122.185 120.400 0.089 0.000 2.436 115 K HA -0.046 4.269 4.320 -0.008 0.000 0.275 115 K C 0.627 177.192 176.600 -0.060 0.000 0.999 115 K CA 0.339 56.626 56.287 -0.001 0.000 0.980 115 K CB 0.572 33.071 32.500 -0.002 0.000 0.919 115 K HN 0.579 nan 8.250 nan 0.000 0.484 116 E N 3.100 123.231 120.200 -0.116 0.000 2.495 116 E HA -0.144 4.201 4.350 -0.008 0.000 0.204 116 E C 0.490 177.026 176.600 -0.107 0.000 1.163 116 E CA 0.483 56.811 56.400 -0.120 0.000 0.922 116 E CB 0.065 29.682 29.700 -0.138 0.000 0.918 116 E HN 0.259 nan 8.360 nan 0.000 0.537 117 L N 0.457 121.630 121.223 -0.084 0.000 3.759 117 L HA 0.116 4.452 4.340 -0.008 0.000 0.355 117 L C 0.388 177.289 176.870 0.053 0.000 1.271 117 L CA 0.224 55.048 54.840 -0.027 0.000 1.142 117 L CB 1.008 43.031 42.059 -0.060 0.000 1.474 117 L HN 0.102 nan 8.230 nan 0.000 0.624 118 Q N 0.011 119.849 119.800 0.063 0.000 2.189 118 Q HA 0.199 4.534 4.340 -0.008 0.000 0.221 118 Q C -0.144 175.935 176.000 0.133 0.000 0.848 118 Q CA 0.081 55.969 55.803 0.141 0.000 1.007 118 Q CB 0.996 29.833 28.738 0.164 0.000 1.116 118 Q HN 0.342 nan 8.270 nan 0.000 0.481 119 D N -0.193 120.255 120.400 0.081 0.000 2.430 119 D HA 0.072 4.707 4.640 -0.008 0.000 0.285 119 D C 0.155 176.505 176.300 0.082 0.000 1.210 119 D CA -0.570 53.465 54.000 0.059 0.000 1.080 119 D CB 0.690 41.501 40.800 0.017 0.000 1.134 119 D HN -0.041 nan 8.370 nan 0.000 0.562 120 L N 1.577 122.834 121.223 0.057 0.000 2.384 120 L HA 0.180 4.515 4.340 -0.008 0.000 0.258 120 L C 0.089 176.997 176.870 0.063 0.000 1.266 120 L CA 0.777 55.654 54.840 0.061 0.000 1.162 120 L CB -1.117 40.965 42.059 0.038 0.000 1.375 120 L HN 0.176 nan 8.230 nan 0.000 0.420 121 S N 1.643 117.392 115.700 0.082 0.000 3.037 121 S HA 0.203 4.668 4.470 -0.008 0.000 0.173 121 S C 0.259 174.901 174.600 0.070 0.000 0.681 121 S CA -0.129 58.112 58.200 0.068 0.000 0.807 121 S CB 0.564 63.804 63.200 0.067 0.000 0.789 121 S HN 0.668 nan 8.310 nan 0.000 0.637 122 E N 2.817 123.067 120.200 0.084 0.000 2.400 122 E HA 0.242 4.588 4.350 -0.008 0.000 0.232 122 E C -0.182 176.497 176.600 0.132 0.000 0.988 122 E CA -0.426 56.023 56.400 0.082 0.000 0.823 122 E CB 0.562 30.295 29.700 0.055 0.000 1.246 122 E HN 0.496 nan 8.360 nan 0.000 0.441 123 E N 2.915 123.201 120.200 0.143 0.000 4.138 123 E HA 0.103 4.448 4.350 -0.008 0.000 0.369 123 E C -0.439 176.273 176.600 0.187 0.000 0.995 123 E CA -0.602 55.918 56.400 0.200 0.000 2.264 123 E CB -0.033 29.767 29.700 0.168 0.000 1.876 123 E HN 0.311 nan 8.360 nan 0.000 0.697 124 E N 0.533 120.836 120.200 0.171 0.000 2.104 124 E HA 0.020 4.365 4.350 -0.008 0.000 0.278 124 E C 0.366 177.029 176.600 0.105 0.000 1.127 124 E CA -0.144 56.342 56.400 0.143 0.000 0.897 124 E CB 0.560 30.339 29.700 0.133 0.000 1.043 124 E HN 0.253 nan 8.360 nan 0.000 0.410 125 K N 3.150 123.607 120.400 0.094 0.000 2.218 125 K HA 0.152 4.467 4.320 -0.008 0.000 0.222 125 K C -0.124 176.516 176.600 0.066 0.000 1.030 125 K CA 0.408 56.738 56.287 0.072 0.000 0.946 125 K CB -0.064 32.474 32.500 0.064 0.000 1.000 125 K HN 0.417 nan 8.250 nan 0.000 0.461 126 N N 0.518 119.259 118.700 0.068 0.000 2.438 126 N HA 0.134 4.869 4.740 -0.008 0.000 0.282 126 N C -1.267 174.286 175.510 0.072 0.000 1.037 126 N CA 0.028 53.116 53.050 0.064 0.000 0.942 126 N CB 1.551 40.074 38.487 0.061 0.000 1.136 126 N HN -0.062 nan 8.380 nan 0.000 0.481 127 S N 2.925 118.662 115.700 0.062 0.000 2.700 127 S HA 0.229 4.694 4.470 -0.008 0.000 0.321 127 S C -0.097 174.529 174.600 0.043 0.000 1.161 127 S CA -0.343 57.891 58.200 0.056 0.000 1.078 127 S CB -0.733 62.495 63.200 0.047 0.000 1.302 127 S HN 0.486 nan 8.310 nan 0.000 0.540 128 M N 2.108 121.735 119.600 0.045 0.000 2.134 128 M HA 0.443 4.918 4.480 -0.008 0.000 0.249 128 M C -0.924 175.387 176.300 0.018 0.000 0.955 128 M CA -0.469 54.826 55.300 -0.010 0.000 1.037 128 M CB 0.551 33.145 32.600 -0.011 0.000 2.110 128 M HN 0.236 nan 8.290 nan 0.000 0.449 129 N N 0.933 119.646 118.700 0.022 0.000 2.804 129 N HA 0.218 4.953 4.740 -0.008 0.000 0.233 129 N C 0.400 175.975 175.510 0.109 0.000 1.020 129 N CA 0.388 53.483 53.050 0.074 0.000 1.164 129 N CB 0.662 39.190 38.487 0.068 0.000 1.571 129 N HN 0.761 nan 8.380 nan 0.000 0.551 130 S N 0.593 116.360 115.700 0.111 0.000 2.646 130 S HA 0.262 4.728 4.470 -0.008 0.000 0.273 130 S C 1.012 175.790 174.600 0.296 0.000 1.168 130 S CA -0.626 57.726 58.200 0.253 0.000 1.013 130 S CB 1.563 64.810 63.200 0.079 0.000 1.098 130 S HN 0.251 nan 8.310 nan 0.000 0.544 131 R N 0.433 121.272 120.500 0.565 0.000 2.196 131 R HA -0.186 4.149 4.340 -0.008 0.000 0.244 131 R C 1.297 177.681 176.300 0.141 0.000 1.121 131 R CA 2.127 58.394 56.100 0.277 0.000 0.930 131 R CB -1.226 29.249 30.300 0.292 0.000 0.890 131 R HN 0.784 nan 8.270 nan 0.000 0.435 132 G N -1.022 107.871 108.800 0.155 0.000 2.773 132 G HA2 0.221 4.177 3.960 -0.008 0.000 0.186 132 G HA3 0.221 4.177 3.960 -0.008 0.000 0.186 132 G C -1.080 173.845 174.900 0.042 0.000 1.411 132 G CA -0.124 45.021 45.100 0.075 0.000 1.054 132 G HN 0.361 nan 8.290 nan 0.000 0.579 133 E N -1.549 118.669 120.200 0.031 0.000 2.263 133 E HA 0.493 4.838 4.350 -0.008 0.000 0.268 133 E C -0.003 176.612 176.600 0.025 0.000 0.884 133 E CA -0.688 55.723 56.400 0.018 0.000 0.766 133 E CB 2.149 31.849 29.700 -0.001 0.000 1.196 133 E HN 0.423 nan 8.360 nan 0.000 0.416 134 K N 3.277 123.692 120.400 0.025 0.000 2.567 134 K HA 0.206 4.522 4.320 -0.008 0.000 0.199 134 K C 0.062 176.681 176.600 0.031 0.000 1.412 134 K CA 0.533 56.834 56.287 0.023 0.000 1.020 134 K CB 0.671 33.178 32.500 0.011 0.000 1.487 134 K HN 0.462 nan 8.250 nan 0.000 0.531 135 V N 2.885 122.821 119.914 0.037 0.000 4.935 135 V HA -0.105 4.011 4.120 -0.008 0.000 0.273 135 V C -2.564 173.572 176.094 0.070 0.000 0.517 135 V CA 1.032 63.365 62.300 0.054 0.000 0.745 135 V CB -0.571 31.284 31.823 0.054 0.000 0.647 135 V HN 0.466 nan 8.190 nan 0.000 1.220 136 P HA 0.156 nan 4.420 nan 0.000 0.248 136 P C 1.317 178.711 177.300 0.156 0.000 1.708 136 P CA -0.103 63.047 63.100 0.083 0.000 1.062 136 P CB -0.076 31.655 31.700 0.052 0.000 1.562 137 F N 2.320 122.244 119.950 -0.043 0.000 2.379 137 F HA -0.506 4.016 4.527 -0.008 0.000 0.267 137 F C 2.086 177.852 175.800 -0.056 0.000 1.168 137 F CA 2.400 60.350 58.000 -0.083 0.000 1.513 137 F CB -1.155 37.765 39.000 -0.133 0.000 0.811 137 F HN 0.200 nan 8.300 nan 0.000 0.507 138 A N 0.358 123.347 122.820 0.281 0.000 1.861 138 A HA -0.498 3.818 4.320 -0.008 0.000 0.248 138 A C 2.110 179.799 177.584 0.175 0.000 2.075 138 A CA 4.072 56.160 52.037 0.085 0.000 0.818 138 A CB -1.985 17.000 19.000 -0.025 0.000 0.844 138 A HN 1.040 nan 8.150 nan 0.000 0.498 139 S N -0.732 115.044 115.700 0.126 0.000 2.465 139 S HA -0.097 4.368 4.470 -0.008 0.000 0.241 139 S C 1.174 175.869 174.600 0.158 0.000 1.000 139 S CA 0.728 58.990 58.200 0.102 0.000 0.964 139 S CB -0.427 62.809 63.200 0.059 0.000 0.763 139 S HN 0.500 nan 8.310 nan 0.000 0.512 140 R N 1.176 121.804 120.500 0.214 0.000 2.811 140 R HA 0.164 4.499 4.340 -0.008 0.000 0.265 140 R C 0.823 177.342 176.300 0.366 0.000 1.026 140 R CA -0.036 56.223 56.100 0.264 0.000 1.142 140 R CB -0.090 30.256 30.300 0.077 0.000 1.027 140 R HN 0.597 nan 8.270 nan 0.000 0.465 141 F N -2.404 117.582 119.950 0.061 0.000 2.880 141 F HA 0.359 4.881 4.527 -0.008 0.000 0.346 141 F C -0.208 175.659 175.800 0.112 0.000 1.054 141 F CA -0.796 57.254 58.000 0.083 0.000 1.151 141 F CB 0.169 39.214 39.000 0.075 0.000 1.066 141 F HN -0.023 nan 8.300 nan 0.000 0.566 142 V N 2.564 122.239 119.914 -0.397 0.000 2.531 142 V HA 0.579 4.695 4.120 -0.008 0.000 0.301 142 V C -1.515 174.578 176.094 -0.001 0.000 1.034 142 V CA -0.615 61.504 62.300 -0.302 0.000 0.865 142 V CB 2.048 33.561 31.823 -0.517 0.000 0.995 142 V HN 0.213 nan 8.190 nan 0.000 0.424 143 F N 3.528 123.394 119.950 -0.139 0.000 2.626 143 F HA 0.790 5.312 4.527 -0.008 0.000 0.311 143 F C -0.763 174.994 175.800 -0.072 0.000 1.088 143 F CA -0.959 56.959 58.000 -0.137 0.000 0.949 143 F CB 2.342 41.217 39.000 -0.209 0.000 1.322 143 F HN 0.566 nan 8.300 nan 0.000 0.461 144 E N 3.564 123.054 120.200 -1.184 0.000 2.244 144 E HA 0.270 4.616 4.350 -0.008 0.000 0.260 144 E C -1.677 174.279 176.600 -1.073 0.000 0.884 144 E CA -0.568 55.340 56.400 -0.820 0.000 0.777 144 E CB 1.412 30.857 29.700 -0.425 0.000 1.197 144 E HN 0.519 nan 8.360 nan 0.000 0.416 145 K N 4.652 124.721 120.400 -0.550 0.000 2.228 145 K HA 0.058 4.374 4.320 -0.008 0.000 0.284 145 K C 0.947 177.436 176.600 -0.186 0.000 1.088 145 K CA -0.015 56.109 56.287 -0.272 0.000 0.941 145 K CB 0.340 32.805 32.500 -0.059 0.000 1.158 145 K HN 0.597 nan 8.250 nan 0.000 0.438 146 K N 3.186 123.481 120.400 -0.175 0.000 2.280 146 K HA -0.160 4.155 4.320 -0.008 0.000 0.202 146 K C 1.429 177.990 176.600 -0.065 0.000 1.047 146 K CA 0.974 57.194 56.287 -0.112 0.000 0.942 146 K CB 0.135 32.587 32.500 -0.080 0.000 0.739 146 K HN 0.359 nan 8.250 nan 0.000 0.457 147 R N 0.044 120.524 120.500 -0.034 0.000 2.112 147 R HA -0.020 4.315 4.340 -0.008 0.000 0.216 147 R C 1.717 178.001 176.300 -0.027 0.000 1.080 147 R CA 1.558 57.644 56.100 -0.023 0.000 0.996 147 R CB 0.215 30.513 30.300 -0.002 0.000 0.902 147 R HN 0.417 nan 8.270 nan 0.000 0.449 148 E N -0.674 119.511 120.200 -0.024 0.000 2.625 148 E HA -0.018 4.328 4.350 -0.008 0.000 0.185 148 E C -0.097 176.484 176.600 -0.032 0.000 1.085 148 E CA 0.362 56.747 56.400 -0.024 0.000 1.137 148 E CB 0.255 29.948 29.700 -0.012 0.000 1.687 148 E HN -0.064 nan 8.360 nan 0.000 0.512 149 T N 3.486 118.029 114.554 -0.019 0.000 2.832 149 T HA 0.415 4.760 4.350 -0.008 0.000 0.313 149 T C -2.573 172.128 174.700 0.002 0.000 1.035 149 T CA -2.556 59.538 62.100 -0.011 0.000 0.950 149 T CB 0.786 69.652 68.868 -0.003 0.000 0.984 149 T HN 0.087 nan 8.240 nan 0.000 0.486 150 P HA 0.098 nan 4.420 nan 0.000 0.263 150 P C -0.915 176.438 177.300 0.087 0.000 1.175 150 P CA 0.127 63.259 63.100 0.054 0.000 0.761 150 P CB 0.418 32.149 31.700 0.052 0.000 0.794 151 K N 3.031 123.430 120.400 -0.001 0.000 2.604 151 K HA 0.397 4.713 4.320 -0.008 0.000 0.247 151 K C -0.502 176.039 176.600 -0.098 0.000 0.956 151 K CA -0.693 55.559 56.287 -0.059 0.000 0.896 151 K CB 1.526 34.045 32.500 0.032 0.000 1.131 151 K HN 0.415 nan 8.250 nan 0.000 0.440 152 L N 4.984 126.093 121.223 -0.190 0.000 2.292 152 L HA 0.514 4.849 4.340 -0.008 0.000 0.284 152 L C -0.979 175.817 176.870 -0.124 0.000 1.065 152 L CA -0.539 54.197 54.840 -0.174 0.000 0.806 152 L CB 0.566 42.478 42.059 -0.244 0.000 1.175 152 L HN 0.583 nan 8.230 nan 0.000 0.431 153 I N 6.079 126.629 120.570 -0.033 0.000 2.436 153 I HA 0.415 4.580 4.170 -0.008 0.000 0.289 153 I C -0.878 175.234 176.117 -0.008 0.000 1.010 153 I CA -0.602 60.719 61.300 0.036 0.000 1.098 153 I CB 1.880 39.964 38.000 0.140 0.000 1.266 153 I HN 0.415 nan 8.210 nan 0.000 0.434 154 I N 6.046 126.569 120.570 -0.078 0.000 2.582 154 I HA 0.372 4.537 4.170 -0.008 0.000 0.292 154 I C -0.733 175.469 176.117 0.141 0.000 1.066 154 I CA -0.682 60.599 61.300 -0.032 0.000 1.053 154 I CB 1.865 39.737 38.000 -0.215 0.000 1.241 154 I HN 0.586 nan 8.210 nan 0.000 0.421 155 N N 5.949 124.764 118.700 0.193 0.000 2.272 155 N HA 0.693 5.428 4.740 -0.008 0.000 0.305 155 N C -1.448 174.201 175.510 0.232 0.000 1.103 155 N CA -0.381 52.798 53.050 0.214 0.000 0.791 155 N CB 2.762 41.363 38.487 0.190 0.000 1.356 155 N HN 0.338 nan 8.380 nan 0.000 0.486 156 I N 0.130 120.793 120.570 0.155 0.000 2.689 156 I HA 0.445 4.610 4.170 -0.008 0.000 0.299 156 I C 0.733 176.875 176.117 0.041 0.000 1.059 156 I CA -0.728 60.629 61.300 0.094 0.000 1.055 156 I CB 1.831 39.843 38.000 0.020 0.000 1.243 156 I HN 0.614 nan 8.210 nan 0.000 0.425 157 K N 1.776 122.181 120.400 0.007 0.000 3.784 157 K HA 0.445 4.760 4.320 -0.008 0.000 0.226 157 K C -0.250 176.317 176.600 -0.056 0.000 1.180 157 K CA 0.520 56.800 56.287 -0.012 0.000 1.557 157 K CB -0.032 32.466 32.500 -0.003 0.000 2.225 157 K HN 0.639 nan 8.250 nan 0.000 0.479 158 D N -1.586 118.797 120.400 -0.029 0.000 2.569 158 D HA 0.231 4.867 4.640 -0.008 0.000 0.266 158 D C 1.136 177.419 176.300 -0.029 0.000 1.164 158 D CA -0.211 53.769 54.000 -0.032 0.000 1.071 158 D CB 0.215 41.114 40.800 0.165 0.000 1.183 158 D HN 0.153 nan 8.370 nan 0.000 0.613 159 Y N 0.131 120.419 120.300 -0.020 0.000 2.096 159 Y HA -0.063 4.482 4.550 -0.008 0.000 0.276 159 Y C 0.982 176.872 175.900 -0.017 0.000 1.209 159 Y CA 1.475 59.563 58.100 -0.020 0.000 1.137 159 Y CB -0.454 37.994 38.460 -0.019 0.000 0.956 159 Y HN 0.217 nan 8.280 nan 0.000 0.506 160 A N -1.175 121.708 122.820 0.104 0.000 2.459 160 A HA 0.550 4.866 4.320 -0.008 0.000 0.296 160 A C 0.076 177.681 177.584 0.034 0.000 1.039 160 A CA -0.623 51.451 52.037 0.061 0.000 0.698 160 A CB 0.674 19.717 19.000 0.071 0.000 1.261 160 A HN 0.207 nan 8.150 nan 0.000 0.405 161 I N 1.163 121.755 120.570 0.037 0.000 3.427 161 I HA -0.031 4.135 4.170 -0.008 0.000 0.288 161 I C 1.319 177.463 176.117 0.044 0.000 1.249 161 I CA 0.229 61.560 61.300 0.051 0.000 1.421 161 I CB 0.170 38.214 38.000 0.074 0.000 1.086 161 I HN 0.682 nan 8.210 nan 0.000 0.448 162 N N -0.004 118.714 118.700 0.030 0.000 2.422 162 N HA 0.010 4.745 4.740 -0.008 0.000 0.181 162 N C 1.745 177.262 175.510 0.011 0.000 1.080 162 N CA 0.497 53.557 53.050 0.017 0.000 0.893 162 N CB 0.417 38.913 38.487 0.015 0.000 0.973 162 N HN 0.162 nan 8.380 nan 0.000 0.456 163 S N 0.692 116.402 115.700 0.017 0.000 2.329 163 S HA -0.076 4.389 4.470 -0.008 0.000 0.215 163 S C 0.944 175.554 174.600 0.016 0.000 1.031 163 S CA 0.798 59.006 58.200 0.014 0.000 0.985 163 S CB 0.086 63.295 63.200 0.014 0.000 0.917 163 S HN 0.324 nan 8.310 nan 0.000 0.441 164 E N 0.846 121.061 120.200 0.026 0.000 2.916 164 E HA 0.232 4.577 4.350 -0.008 0.000 0.217 164 E C -0.108 176.524 176.600 0.053 0.000 1.100 164 E CA -0.170 56.253 56.400 0.038 0.000 0.891 164 E CB 0.191 29.918 29.700 0.044 0.000 1.311 164 E HN 0.229 nan 8.360 nan 0.000 0.421 165 Q N 0.281 120.098 119.800 0.029 0.000 2.592 165 Q HA -0.155 4.180 4.340 -0.008 0.000 0.219 165 Q C 1.589 177.634 176.000 0.076 0.000 0.984 165 Q CA 0.966 56.783 55.803 0.023 0.000 0.911 165 Q CB -0.021 28.674 28.738 -0.072 0.000 0.962 165 Q HN 0.319 nan 8.270 nan 0.000 0.532 166 S N 0.326 116.098 115.700 0.119 0.000 2.584 166 S HA -0.142 4.323 4.470 -0.008 0.000 0.240 166 S C 1.447 176.236 174.600 0.313 0.000 0.975 166 S CA 1.060 59.382 58.200 0.204 0.000 0.949 166 S CB 0.021 63.333 63.200 0.188 0.000 0.761 166 S HN 0.520 nan 8.310 nan 0.000 0.536 167 K N 0.150 120.718 120.400 0.280 0.000 2.240 167 K HA 0.193 4.509 4.320 -0.008 0.000 0.202 167 K C 1.965 178.890 176.600 0.540 0.000 1.053 167 K CA 0.535 57.063 56.287 0.402 0.000 0.973 167 K CB -0.641 31.970 32.500 0.185 0.000 0.924 167 K HN 0.368 nan 8.250 nan 0.000 0.477 168 E N 1.739 122.150 120.200 0.351 0.000 2.204 168 E HA -0.131 4.214 4.350 -0.008 0.000 0.194 168 E C 1.939 178.717 176.600 0.297 0.000 0.989 168 E CA 0.575 57.180 56.400 0.343 0.000 0.824 168 E CB 0.086 29.918 29.700 0.220 0.000 0.756 168 E HN 0.189 nan 8.360 nan 0.000 0.477 169 V N 0.327 120.360 119.914 0.198 0.000 2.380 169 V HA -0.289 3.826 4.120 -0.008 0.000 0.251 169 V C 1.453 177.551 176.094 0.008 0.000 1.063 169 V CA 1.973 64.309 62.300 0.060 0.000 1.055 169 V CB -0.517 31.296 31.823 -0.018 0.000 0.657 169 V HN 0.448 nan 8.190 nan 0.000 0.455 170 Y N -1.572 118.863 120.300 0.224 0.000 2.439 170 Y HA -0.103 4.443 4.550 -0.008 0.000 0.292 170 Y C 2.091 178.058 175.900 0.111 0.000 1.130 170 Y CA 1.706 59.901 58.100 0.158 0.000 1.254 170 Y CB -0.383 38.163 38.460 0.143 0.000 1.000 170 Y HN 0.503 nan 8.280 nan 0.000 0.554 171 Y N 0.495 120.872 120.300 0.128 0.000 2.529 171 Y HA 0.025 4.571 4.550 -0.008 0.000 0.290 171 Y C 1.468 177.436 175.900 0.114 0.000 1.177 171 Y CA 0.459 58.595 58.100 0.060 0.000 1.305 171 Y CB -0.016 38.495 38.460 0.086 0.000 1.047 171 Y HN 0.000 nan 8.280 nan 0.000 0.522 172 E N 0.204 120.441 120.200 0.062 0.000 2.083 172 E HA 0.007 4.352 4.350 -0.008 0.000 0.193 172 E C 2.178 178.889 176.600 0.185 0.000 0.950 172 E CA 1.145 57.616 56.400 0.118 0.000 0.849 172 E CB -0.444 29.351 29.700 0.158 0.000 0.827 172 E HN 0.486 nan 8.360 nan 0.000 0.465 173 I N -0.042 120.605 120.570 0.127 0.000 2.163 173 I HA -0.110 4.055 4.170 -0.008 0.000 0.240 173 I C 2.030 178.169 176.117 0.037 0.000 1.081 173 I CA 1.797 63.154 61.300 0.094 0.000 1.353 173 I CB -0.555 37.473 38.000 0.046 0.000 1.054 173 I HN 0.231 nan 8.210 nan 0.000 0.407 174 G N 1.217 110.059 108.800 0.071 0.000 2.562 174 G HA2 -0.394 3.561 3.960 -0.008 0.000 0.223 174 G HA3 -0.394 3.561 3.960 -0.008 0.000 0.223 174 G C 1.718 176.588 174.900 -0.049 0.000 1.102 174 G CA 1.467 46.601 45.100 0.056 0.000 0.742 174 G HN 0.537 nan 8.290 nan 0.000 0.587 175 K N -0.016 120.316 120.400 -0.114 0.000 2.020 175 K HA 0.125 4.440 4.320 -0.008 0.000 0.206 175 K C 2.696 179.142 176.600 -0.257 0.000 1.038 175 K CA 0.996 57.169 56.287 -0.191 0.000 0.947 175 K CB -0.832 31.494 32.500 -0.290 0.000 0.744 175 K HN 0.113 nan 8.250 nan 0.000 0.442 176 G N 2.893 111.473 108.800 -0.367 0.000 2.717 176 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.224 176 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.224 176 G C 1.426 176.212 174.900 -0.191 0.000 1.088 176 G CA 1.519 46.331 45.100 -0.481 0.000 0.734 176 G HN 0.657 nan 8.290 nan 0.000 0.616 177 I N 0.242 120.741 120.570 -0.119 0.000 3.334 177 I HA 0.045 4.211 4.170 -0.008 0.000 0.282 177 I C 2.350 178.367 176.117 -0.167 0.000 1.313 177 I CA 1.302 62.554 61.300 -0.080 0.000 1.396 177 I CB -0.179 37.798 38.000 -0.038 0.000 1.054 177 I HN 0.214 nan 8.210 nan 0.000 0.495 178 S N 2.992 118.530 115.700 -0.269 0.000 2.341 178 S HA -0.011 4.454 4.470 -0.008 0.000 0.216 178 S C 1.824 176.164 174.600 -0.433 0.000 1.034 178 S CA 0.789 58.722 58.200 -0.444 0.000 0.964 178 S CB -0.923 61.826 63.200 -0.753 0.000 0.882 178 S HN 0.612 nan 8.310 nan 0.000 0.469 179 L N 1.596 122.578 121.223 -0.401 0.000 2.591 179 L HA 0.280 4.615 4.340 -0.008 0.000 0.228 179 L C 1.591 178.258 176.870 -0.338 0.000 1.133 179 L CA 0.247 54.875 54.840 -0.354 0.000 0.880 179 L CB -0.771 41.063 42.059 -0.375 0.000 1.033 179 L HN 0.192 nan 8.230 nan 0.000 0.450 180 D N 1.954 122.212 120.400 -0.237 0.000 2.087 180 D HA -0.264 4.371 4.640 -0.008 0.000 0.210 180 D C 2.038 178.166 176.300 -0.286 0.000 0.973 180 D CA 1.177 54.969 54.000 -0.346 0.000 0.882 180 D CB -0.635 40.143 40.800 -0.037 0.000 1.019 180 D HN 0.332 nan 8.370 nan 0.000 0.450 181 I N -0.551 119.915 120.570 -0.174 0.000 3.018 181 I HA -0.194 3.972 4.170 -0.008 0.000 0.277 181 I C 1.078 177.103 176.117 -0.154 0.000 1.293 181 I CA 0.980 62.197 61.300 -0.138 0.000 1.427 181 I CB 0.080 38.016 38.000 -0.108 0.000 1.091 181 I HN 0.081 nan 8.210 nan 0.000 0.500 182 I N -1.612 118.837 120.570 -0.201 0.000 4.864 182 I HA -0.012 4.153 4.170 -0.008 0.000 0.337 182 I C 1.829 177.815 176.117 -0.218 0.000 1.283 182 I CA 0.427 61.612 61.300 -0.192 0.000 1.350 182 I CB 0.010 37.885 38.000 -0.208 0.000 1.412 182 I HN 0.144 nan 8.210 nan 0.000 0.487 183 S N 2.062 117.585 115.700 -0.295 0.000 2.404 183 S HA -0.199 4.267 4.470 -0.008 0.000 0.191 183 S C 1.647 176.107 174.600 -0.233 0.000 1.254 183 S CA 2.521 60.521 58.200 -0.333 0.000 1.821 183 S CB 0.199 63.011 63.200 -0.647 0.000 0.822 183 S HN 0.358 nan 8.310 nan 0.000 0.370 184 K N -0.511 119.734 120.400 -0.258 0.000 2.544 184 K HA 0.271 4.586 4.320 -0.008 0.000 0.213 184 K C 1.432 177.971 176.600 -0.102 0.000 1.392 184 K CA 0.497 56.717 56.287 -0.111 0.000 0.980 184 K CB -0.556 31.939 32.500 -0.007 0.000 1.177 184 K HN 0.296 nan 8.250 nan 0.000 0.570 185 D N 1.506 121.783 120.400 -0.204 0.000 2.133 185 D HA -0.216 4.419 4.640 -0.008 0.000 0.192 185 D C 1.200 177.444 176.300 -0.093 0.000 1.001 185 D CA 1.634 55.559 54.000 -0.125 0.000 0.844 185 D CB 0.417 41.126 40.800 -0.151 0.000 0.944 185 D HN 0.449 nan 8.370 nan 0.000 0.447 186 K N -1.060 119.274 120.400 -0.111 0.000 2.589 186 K HA 0.082 4.397 4.320 -0.008 0.000 0.218 186 K C 1.578 178.133 176.600 -0.075 0.000 1.468 186 K CA 0.012 56.252 56.287 -0.079 0.000 1.002 186 K CB 0.135 32.594 32.500 -0.069 0.000 1.200 186 K HN -0.165 nan 8.250 nan 0.000 0.614 187 S N 1.834 117.478 115.700 -0.093 0.000 2.462 187 S HA -0.068 4.397 4.470 -0.008 0.000 0.219 187 S C 1.162 175.727 174.600 -0.059 0.000 1.048 187 S CA 1.314 59.465 58.200 -0.082 0.000 1.119 187 S CB -0.651 62.490 63.200 -0.097 0.000 1.100 187 S HN 0.382 nan 8.310 nan 0.000 0.411 188 L N 1.150 122.341 121.223 -0.052 0.000 2.456 188 L HA 0.277 4.612 4.340 -0.008 0.000 0.266 188 L C 0.479 177.327 176.870 -0.036 0.000 1.258 188 L CA -0.275 54.544 54.840 -0.036 0.000 0.823 188 L CB -0.325 41.718 42.059 -0.025 0.000 1.100 188 L HN 0.342 nan 8.230 nan 0.000 0.531 189 D N -0.169 120.217 120.400 -0.023 0.000 2.433 189 D HA 0.245 4.880 4.640 -0.008 0.000 0.255 189 D C -2.340 173.946 176.300 -0.022 0.000 1.226 189 D CA -1.115 52.870 54.000 -0.025 0.000 1.015 189 D CB 0.428 41.221 40.800 -0.012 0.000 1.091 189 D HN 0.370 nan 8.370 nan 0.000 0.527 190 P HA -0.034 nan 4.420 nan 0.000 0.253 190 P C -0.292 177.008 177.300 0.001 0.000 1.170 190 P CA 0.689 63.760 63.100 -0.049 0.000 0.806 190 P CB 0.216 31.857 31.700 -0.098 0.000 0.775 191 E N 2.625 122.843 120.200 0.031 0.000 2.283 191 E HA 0.127 4.472 4.350 -0.008 0.000 0.271 191 E C 1.181 177.886 176.600 0.176 0.000 1.031 191 E CA -0.704 55.763 56.400 0.112 0.000 0.868 191 E CB 0.335 30.077 29.700 0.070 0.000 1.094 191 E HN 0.268 nan 8.360 nan 0.000 0.401 192 F N 0.855 120.765 119.950 -0.067 0.000 2.085 192 F HA -0.348 4.174 4.527 -0.008 0.000 0.293 192 F C 2.203 177.951 175.800 -0.087 0.000 1.062 192 F CA 1.106 59.061 58.000 -0.074 0.000 1.267 192 F CB -1.084 37.884 39.000 -0.054 0.000 1.001 192 F HN 0.472 nan 8.300 nan 0.000 0.492 193 L N -0.352 120.947 121.223 0.128 0.000 1.997 193 L HA -0.367 3.968 4.340 -0.008 0.000 0.227 193 L C 2.523 179.319 176.870 -0.123 0.000 1.087 193 L CA 2.357 57.209 54.840 0.020 0.000 0.797 193 L CB -0.628 41.465 42.059 0.056 0.000 0.902 193 L HN 0.290 nan 8.230 nan 0.000 0.441 194 N N -0.543 118.070 118.700 -0.145 0.000 2.424 194 N HA -0.098 4.637 4.740 -0.008 0.000 0.178 194 N C 1.715 177.099 175.510 -0.211 0.000 1.060 194 N CA 0.342 53.240 53.050 -0.253 0.000 0.901 194 N CB 0.261 38.652 38.487 -0.160 0.000 0.979 194 N HN 0.170 nan 8.380 nan 0.000 0.451 195 L N 1.237 122.353 121.223 -0.179 0.000 2.156 195 L HA 0.132 4.467 4.340 -0.008 0.000 0.208 195 L C 1.831 178.537 176.870 -0.274 0.000 1.095 195 L CA 1.266 55.952 54.840 -0.257 0.000 0.770 195 L CB -0.342 41.554 42.059 -0.271 0.000 0.914 195 L HN 0.122 nan 8.230 nan 0.000 0.439 196 I N -1.653 118.791 120.570 -0.210 0.000 2.867 196 I HA -0.056 4.109 4.170 -0.008 0.000 0.265 196 I C 2.139 178.174 176.117 -0.137 0.000 1.162 196 I CA 0.157 61.354 61.300 -0.173 0.000 1.471 196 I CB -0.377 37.563 38.000 -0.100 0.000 1.123 196 I HN 0.056 nan 8.210 nan 0.000 0.440 197 K N 0.887 121.193 120.400 -0.156 0.000 2.217 197 K HA -0.053 4.262 4.320 -0.008 0.000 0.202 197 K C 2.215 178.753 176.600 -0.103 0.000 1.051 197 K CA 1.013 57.210 56.287 -0.150 0.000 0.952 197 K CB -0.091 32.233 32.500 -0.293 0.000 0.736 197 K HN 0.152 nan 8.250 nan 0.000 0.453 198 S N 0.362 115.983 115.700 -0.132 0.000 2.414 198 S HA 0.037 4.502 4.470 -0.008 0.000 0.227 198 S C 1.902 176.448 174.600 -0.088 0.000 1.022 198 S CA 0.275 58.435 58.200 -0.066 0.000 0.958 198 S CB 0.033 63.081 63.200 -0.253 0.000 0.797 198 S HN 0.283 nan 8.310 nan 0.000 0.493 199 L N 1.423 122.559 121.223 -0.146 0.000 2.362 199 L HA 0.060 4.396 4.340 -0.008 0.000 0.219 199 L C 1.979 178.800 176.870 -0.082 0.000 1.134 199 L CA 0.765 55.525 54.840 -0.133 0.000 0.807 199 L CB -0.282 41.691 42.059 -0.143 0.000 0.927 199 L HN 0.283 nan 8.230 nan 0.000 0.447 200 S N -0.439 115.233 115.700 -0.046 0.000 3.009 200 S HA -0.103 4.363 4.470 -0.008 0.000 0.243 200 S C 1.203 175.807 174.600 0.006 0.000 1.012 200 S CA 0.014 58.211 58.200 -0.004 0.000 1.113 200 S CB -0.441 62.771 63.200 0.021 0.000 0.827 200 S HN 0.355 nan 8.310 nan 0.000 0.495 201 D N 2.383 122.733 120.400 -0.083 0.000 2.078 201 D HA -0.132 4.503 4.640 -0.008 0.000 0.193 201 D C 0.842 177.086 176.300 -0.092 0.000 0.990 201 D CA 1.946 55.772 54.000 -0.290 0.000 0.827 201 D CB 0.113 40.650 40.800 -0.438 0.000 0.975 201 D HN 0.766 nan 8.370 nan 0.000 0.451 202 D N -2.633 117.756 120.400 -0.018 0.000 2.615 202 D HA 0.117 4.753 4.640 -0.008 0.000 0.274 202 D C 0.615 176.944 176.300 0.049 0.000 1.512 202 D CA 0.250 54.302 54.000 0.087 0.000 0.803 202 D CB 0.015 40.905 40.800 0.150 0.000 1.182 202 D HN 0.112 nan 8.370 nan 0.000 0.473 203 S N -1.195 114.516 115.700 0.018 0.000 2.539 203 S HA 0.078 4.543 4.470 -0.008 0.000 0.226 203 S C 1.141 175.749 174.600 0.013 0.000 1.054 203 S CA -0.023 58.183 58.200 0.011 0.000 0.910 203 S CB 0.294 63.490 63.200 -0.007 0.000 0.818 203 S HN -0.011 nan 8.310 nan 0.000 0.490 204 D N 2.379 122.788 120.400 0.015 0.000 2.128 204 D HA 0.114 4.749 4.640 -0.008 0.000 0.213 204 D C 0.997 177.311 176.300 0.024 0.000 0.983 204 D CA 0.979 54.990 54.000 0.017 0.000 0.889 204 D CB -0.495 40.316 40.800 0.018 0.000 1.018 204 D HN 0.420 nan 8.370 nan 0.000 0.448 205 S N -0.618 115.101 115.700 0.032 0.000 2.646 205 S HA 0.159 4.624 4.470 -0.008 0.000 0.276 205 S C 0.444 175.062 174.600 0.030 0.000 1.222 205 S CA -0.499 57.719 58.200 0.030 0.000 1.014 205 S CB 1.312 64.533 63.200 0.035 0.000 0.991 205 S HN -0.051 nan 8.310 nan 0.000 0.533 206 S N 2.805 118.516 115.700 0.019 0.000 3.120 206 S HA 0.127 4.592 4.470 -0.008 0.000 0.259 206 S C -0.646 173.956 174.600 0.004 0.000 1.191 206 S CA 0.039 58.246 58.200 0.012 0.000 1.257 206 S CB -0.688 62.513 63.200 0.002 0.000 0.964 206 S HN 0.554 nan 8.310 nan 0.000 0.473 207 D N 1.677 122.089 120.400 0.019 0.000 2.400 207 D HA 0.178 4.814 4.640 -0.008 0.000 0.272 207 D C -0.508 175.828 176.300 0.059 0.000 1.220 207 D CA -0.318 53.683 54.000 0.003 0.000 0.897 207 D CB 1.073 41.869 40.800 -0.005 0.000 1.134 207 D HN 0.144 nan 8.370 nan 0.000 0.507 208 L N 1.720 122.980 121.223 0.061 0.000 2.930 208 L HA 0.113 4.448 4.340 -0.008 0.000 0.250 208 L C 0.173 177.068 176.870 0.043 0.000 1.320 208 L CA 0.310 55.248 54.840 0.162 0.000 1.163 208 L CB -0.536 41.595 42.059 0.121 0.000 1.542 208 L HN 0.136 nan 8.230 nan 0.000 0.428 209 L N 0.959 122.194 121.223 0.021 0.000 2.297 209 L HA 0.307 4.642 4.340 -0.008 0.000 0.277 209 L C 0.008 176.941 176.870 0.105 0.000 1.040 209 L CA 0.114 54.878 54.840 -0.127 0.000 0.867 209 L CB 0.279 42.109 42.059 -0.381 0.000 1.244 209 L HN 0.329 nan 8.230 nan 0.000 0.433 210 F N -0.310 119.696 119.950 0.093 0.000 2.856 210 F HA 0.311 4.833 4.527 -0.008 0.000 0.333 210 F C 1.357 177.214 175.800 0.094 0.000 1.200 210 F CA -0.179 57.876 58.000 0.093 0.000 1.128 210 F CB -0.419 38.702 39.000 0.201 0.000 1.172 210 F HN 0.229 nan 8.300 nan 0.000 0.511 211 S N 1.321 116.934 115.700 -0.145 0.000 2.400 211 S HA -0.244 4.221 4.470 -0.008 0.000 0.232 211 S C 1.701 176.301 174.600 0.000 0.000 1.025 211 S CA 2.057 60.202 58.200 -0.091 0.000 0.993 211 S CB -0.389 62.782 63.200 -0.047 0.000 0.808 211 S HN 0.757 nan 8.310 nan 0.000 0.478 212 Q N 0.154 119.940 119.800 -0.022 0.000 2.253 212 Q HA 0.163 4.499 4.340 -0.008 0.000 0.210 212 Q C 0.855 176.756 176.000 -0.164 0.000 0.907 212 Q CA 0.248 55.971 55.803 -0.134 0.000 0.948 212 Q CB -0.210 28.349 28.738 -0.298 0.000 1.033 212 Q HN 0.801 nan 8.270 nan 0.000 0.471 213 K N -1.229 119.108 120.400 -0.105 0.000 2.552 213 K HA 0.168 4.483 4.320 -0.008 0.000 0.196 213 K C -0.619 175.934 176.600 -0.078 0.000 1.785 213 K CA -0.369 55.792 56.287 -0.211 0.000 1.076 213 K CB 0.367 32.588 32.500 -0.466 0.000 1.559 213 K HN 0.082 nan 8.250 nan 0.000 0.591 214 F N 2.021 122.121 119.950 0.250 0.000 2.532 214 F HA 0.429 4.952 4.527 -0.008 0.000 0.365 214 F C 0.496 176.439 175.800 0.239 0.000 1.112 214 F CA -1.040 57.136 58.000 0.294 0.000 1.082 214 F CB 1.897 41.205 39.000 0.514 0.000 1.319 214 F HN -0.059 nan 8.300 nan 0.000 0.457 215 K N 2.105 122.700 120.400 0.325 0.000 3.959 215 K HA 0.100 4.415 4.320 -0.008 0.000 0.251 215 K C 1.726 178.418 176.600 0.154 0.000 1.293 215 K CA 0.632 57.036 56.287 0.195 0.000 1.563 215 K CB -0.298 32.274 32.500 0.119 0.000 2.393 215 K HN 0.456 nan 8.250 nan 0.000 0.488 216 E N 0.678 120.944 120.200 0.110 0.000 2.265 216 E HA -0.158 4.187 4.350 -0.008 0.000 0.196 216 E C 0.835 177.485 176.600 0.084 0.000 0.996 216 E CA 1.121 57.570 56.400 0.082 0.000 0.832 216 E CB 0.052 29.787 29.700 0.058 0.000 0.756 216 E HN 0.130 nan 8.360 nan 0.000 0.491 217 K N -0.103 120.359 120.400 0.104 0.000 2.360 217 K HA 0.156 4.472 4.320 -0.008 0.000 0.196 217 K C 0.481 177.133 176.600 0.088 0.000 1.049 217 K CA -0.017 56.319 56.287 0.081 0.000 1.049 217 K CB 0.994 33.519 32.500 0.041 0.000 0.881 217 K HN 0.128 nan 8.250 nan 0.000 0.542 218 L N 1.727 123.021 121.223 0.119 0.000 3.132 218 L HA 0.127 4.462 4.340 -0.008 0.000 0.333 218 L C 0.424 177.438 176.870 0.241 0.000 1.293 218 L CA 0.185 55.074 54.840 0.081 0.000 0.809 218 L CB 0.336 42.207 42.059 -0.312 0.000 1.244 218 L HN 0.079 nan 8.230 nan 0.000 0.586 219 E N -0.801 119.522 120.200 0.205 0.000 2.476 219 E HA -0.012 4.333 4.350 -0.008 0.000 0.191 219 E C 0.587 177.283 176.600 0.161 0.000 1.064 219 E CA -0.287 56.244 56.400 0.218 0.000 0.866 219 E CB 0.144 29.922 29.700 0.130 0.000 0.952 219 E HN 0.348 nan 8.360 nan 0.000 0.492 220 L N 2.744 124.032 121.223 0.109 0.000 2.376 220 L HA 0.098 4.434 4.340 -0.008 0.000 0.250 220 L C 0.342 177.238 176.870 0.044 0.000 1.335 220 L CA 0.061 54.913 54.840 0.020 0.000 1.214 220 L CB -0.507 41.501 42.059 -0.085 0.000 1.395 220 L HN 0.026 nan 8.230 nan 0.000 0.424 221 N N 1.219 119.987 118.700 0.114 0.000 2.512 221 N HA -0.027 4.708 4.740 -0.008 0.000 0.183 221 N C -0.246 175.296 175.510 0.052 0.000 1.073 221 N CA 0.446 53.585 53.050 0.149 0.000 0.911 221 N CB 0.027 38.632 38.487 0.197 0.000 0.964 221 N HN 0.570 nan 8.380 nan 0.000 0.447 222 N N 1.619 120.322 118.700 0.006 0.000 3.194 222 N HA 0.126 4.861 4.740 -0.008 0.000 0.271 222 N C -0.538 174.926 175.510 -0.076 0.000 1.308 222 N CA 0.111 53.145 53.050 -0.025 0.000 1.042 222 N CB 0.934 39.406 38.487 -0.024 0.000 1.310 222 N HN -0.024 nan 8.380 nan 0.000 0.502 223 K N 0.275 120.628 120.400 -0.079 0.000 2.600 223 K HA 0.148 4.463 4.320 -0.008 0.000 0.262 223 K C -1.328 175.235 176.600 -0.062 0.000 0.935 223 K CA -0.304 55.910 56.287 -0.122 0.000 0.866 223 K CB 1.237 33.569 32.500 -0.280 0.000 1.354 223 K HN 0.027 nan 8.250 nan 0.000 0.419 224 S N 4.340 120.015 115.700 -0.043 0.000 2.681 224 S HA 0.322 4.788 4.470 -0.008 0.000 0.313 224 S C 0.801 175.417 174.600 0.027 0.000 1.137 224 S CA -0.482 57.706 58.200 -0.020 0.000 1.045 224 S CB -0.600 62.584 63.200 -0.027 0.000 1.208 224 S HN 0.374 nan 8.310 nan 0.000 0.523 225 I N 2.842 123.439 120.570 0.046 0.000 2.397 225 I HA 0.086 4.251 4.170 -0.008 0.000 0.291 225 I C 0.784 176.841 176.117 -0.100 0.000 1.125 225 I CA -0.073 61.281 61.300 0.089 0.000 1.961 225 I CB -0.489 37.534 38.000 0.038 0.000 1.508 225 I HN 0.430 nan 8.210 nan 0.000 0.886 226 D N 2.769 123.118 120.400 -0.086 0.000 2.540 226 D HA 0.329 4.964 4.640 -0.008 0.000 0.229 226 D C 1.407 177.595 176.300 -0.187 0.000 1.258 226 D CA -0.162 53.732 54.000 -0.177 0.000 1.158 226 D CB 0.548 41.256 40.800 -0.155 0.000 1.178 226 D HN 0.202 nan 8.370 nan 0.000 0.541 227 I N 0.804 121.275 120.570 -0.166 0.000 3.564 227 I HA -0.022 4.143 4.170 -0.008 0.000 0.294 227 I C 1.110 177.191 176.117 -0.060 0.000 1.289 227 I CA 0.207 61.426 61.300 -0.134 0.000 1.325 227 I CB -0.375 37.554 38.000 -0.118 0.000 1.039 227 I HN 0.092 nan 8.210 nan 0.000 0.474 228 N N 1.501 120.190 118.700 -0.018 0.000 2.142 228 N HA -0.178 4.558 4.740 -0.008 0.000 0.186 228 N C 1.341 176.926 175.510 0.125 0.000 1.023 228 N CA 1.488 54.564 53.050 0.043 0.000 0.852 228 N CB -0.087 38.428 38.487 0.047 0.000 0.998 228 N HN 0.532 nan 8.380 nan 0.000 0.424 229 F N -1.377 118.535 119.950 -0.063 0.000 2.856 229 F HA 0.466 4.988 4.527 -0.008 0.000 0.338 229 F C 0.998 176.799 175.800 0.002 0.000 1.100 229 F CA -0.503 57.481 58.000 -0.028 0.000 1.150 229 F CB -0.041 38.945 39.000 -0.023 0.000 1.101 229 F HN -0.128 nan 8.300 nan 0.000 0.548 230 I N 0.645 120.909 120.570 -0.510 0.000 2.928 230 I HA -0.081 4.085 4.170 -0.008 0.000 0.266 230 I C 1.789 177.763 176.117 -0.238 0.000 1.234 230 I CA 0.862 61.813 61.300 -0.581 0.000 1.483 230 I CB -0.137 37.446 38.000 -0.695 0.000 1.097 230 I HN 0.136 nan 8.210 nan 0.000 0.455 231 K N 0.550 120.862 120.400 -0.146 0.000 1.980 231 K HA -0.236 4.079 4.320 -0.008 0.000 0.208 231 K C 1.840 178.431 176.600 -0.016 0.000 1.043 231 K CA 1.585 57.836 56.287 -0.061 0.000 0.938 231 K CB -0.296 32.181 32.500 -0.039 0.000 0.724 231 K HN 0.126 nan 8.250 nan 0.000 0.438 232 E N 1.486 121.689 120.200 0.006 0.000 2.217 232 E HA -0.238 4.107 4.350 -0.008 0.000 0.219 232 E C -0.047 176.576 176.600 0.037 0.000 1.070 232 E CA 1.584 58.010 56.400 0.044 0.000 0.889 232 E CB -0.023 29.744 29.700 0.111 0.000 0.768 232 E HN 0.175 nan 8.360 nan 0.000 0.465 233 N N 0.247 118.966 118.700 0.032 0.000 2.904 233 N HA 0.124 4.860 4.740 -0.008 0.000 0.257 233 N C 0.653 176.193 175.510 0.050 0.000 1.363 233 N CA 0.083 53.139 53.050 0.010 0.000 0.856 233 N CB 0.929 39.387 38.487 -0.048 0.000 1.166 233 N HN 0.293 nan 8.380 nan 0.000 0.499 234 L N -0.745 120.508 121.223 0.050 0.000 2.131 234 L HA -0.072 4.263 4.340 -0.008 0.000 0.210 234 L C 2.210 179.076 176.870 -0.007 0.000 1.092 234 L CA 1.399 56.283 54.840 0.074 0.000 0.759 234 L CB -1.202 40.864 42.059 0.012 0.000 0.903 234 L HN 0.163 nan 8.230 nan 0.000 0.435 235 T N -2.681 111.814 114.554 -0.098 0.000 2.684 235 T HA -0.248 4.097 4.350 -0.008 0.000 0.267 235 T C 1.825 176.185 174.700 -0.565 0.000 1.036 235 T CA 1.526 63.471 62.100 -0.258 0.000 1.148 235 T CB -0.639 68.144 68.868 -0.141 0.000 0.863 235 T HN 0.484 nan 8.240 nan 0.000 0.436 236 E N 0.168 120.125 120.200 -0.405 0.000 2.265 236 E HA -0.049 4.297 4.350 -0.008 0.000 0.196 236 E C 0.659 177.020 176.600 -0.397 0.000 0.996 236 E CA 0.649 56.838 56.400 -0.351 0.000 0.832 236 E CB -0.124 29.345 29.700 -0.386 0.000 0.756 236 E HN 0.652 nan 8.360 nan 0.000 0.491 237 F N 0.189 120.147 119.950 0.014 0.000 2.664 237 F HA 0.173 4.695 4.527 -0.008 0.000 0.301 237 F C 1.912 177.750 175.800 0.064 0.000 1.126 237 F CA 0.140 58.203 58.000 0.105 0.000 1.373 237 F CB 0.319 39.346 39.000 0.045 0.000 1.042 237 F HN -0.037 nan 8.300 nan 0.000 0.535 238 Q N -1.302 118.509 119.800 0.018 0.000 2.511 238 Q HA 0.029 4.365 4.340 -0.008 0.000 0.236 238 Q C 1.548 177.594 176.000 0.077 0.000 0.893 238 Q CA 0.189 56.012 55.803 0.033 0.000 0.947 238 Q CB 0.006 28.674 28.738 -0.116 0.000 1.110 238 Q HN 0.379 nan 8.270 nan 0.000 0.591 239 H N 0.650 119.783 119.070 0.104 0.000 2.541 239 H HA -0.007 4.544 4.556 -0.008 0.000 0.289 239 H C 1.523 176.893 175.328 0.071 0.000 1.054 239 H CA 1.243 57.338 56.048 0.078 0.000 1.250 239 H CB -0.024 29.770 29.762 0.054 0.000 1.369 239 H HN 0.312 nan 8.280 nan 0.000 0.578 240 A N 0.738 123.673 122.820 0.191 0.000 1.922 240 A HA -0.015 4.301 4.320 -0.008 0.000 0.216 240 A C 2.103 179.788 177.584 0.169 0.000 1.370 240 A CA 0.373 52.479 52.037 0.114 0.000 0.627 240 A CB -1.104 17.964 19.000 0.113 0.000 1.060 240 A HN 0.236 nan 8.150 nan 0.000 0.487 241 F N 2.099 122.141 119.950 0.155 0.000 2.176 241 F HA -0.270 4.253 4.527 -0.008 0.000 0.301 241 F C 2.300 178.214 175.800 0.189 0.000 1.071 241 F CA 1.994 60.113 58.000 0.198 0.000 1.289 241 F CB -0.249 38.858 39.000 0.178 0.000 1.028 241 F HN 0.194 nan 8.300 nan 0.000 0.494 242 S N 0.638 116.396 115.700 0.097 0.000 2.357 242 S HA -0.094 4.371 4.470 -0.008 0.000 0.221 242 S C 1.986 176.639 174.600 0.088 0.000 1.031 242 S CA 1.403 59.628 58.200 0.042 0.000 0.982 242 S CB -0.505 62.764 63.200 0.115 0.000 0.853 242 S HN 0.414 nan 8.310 nan 0.000 0.458 243 L N 1.014 122.287 121.223 0.084 0.000 2.376 243 L HA 0.040 4.375 4.340 -0.008 0.000 0.219 243 L C 2.489 179.423 176.870 0.107 0.000 1.133 243 L CA 0.728 55.619 54.840 0.085 0.000 0.816 243 L CB -0.491 41.546 42.059 -0.037 0.000 0.933 243 L HN 0.309 nan 8.230 nan 0.000 0.449 244 A N -0.602 122.255 122.820 0.061 0.000 2.021 244 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 244 A C 2.040 179.715 177.584 0.153 0.000 1.163 244 A CA 0.620 52.712 52.037 0.092 0.000 0.676 244 A CB -0.367 18.684 19.000 0.084 0.000 0.818 244 A HN 0.385 nan 8.150 nan 0.000 0.453 245 F N 1.631 121.525 119.950 -0.093 0.000 2.147 245 F HA -0.109 4.414 4.527 -0.008 0.000 0.291 245 F C 2.718 178.659 175.800 0.235 0.000 1.093 245 F CA 1.901 59.906 58.000 0.008 0.000 1.263 245 F CB -0.306 38.537 39.000 -0.262 0.000 1.036 245 F HN 0.276 nan 8.300 nan 0.000 0.481 246 S N -0.484 115.426 115.700 0.351 0.000 2.383 246 S HA -0.289 4.177 4.470 -0.008 0.000 0.229 246 S C 1.886 176.620 174.600 0.223 0.000 1.030 246 S CA 1.491 59.841 58.200 0.250 0.000 1.002 246 S CB -1.390 61.948 63.200 0.230 0.000 0.829 246 S HN 0.506 nan 8.310 nan 0.000 0.467 247 Y N 0.211 120.588 120.300 0.128 0.000 2.337 247 Y HA 0.127 4.672 4.550 -0.008 0.000 0.293 247 Y C 2.307 178.270 175.900 0.104 0.000 1.123 247 Y CA 0.474 58.676 58.100 0.170 0.000 1.201 247 Y CB -0.702 37.783 38.460 0.041 0.000 1.011 247 Y HN 0.404 nan 8.280 nan 0.000 0.545 248 Y N -1.408 118.875 120.300 -0.029 0.000 2.220 248 Y HA -0.214 4.331 4.550 -0.008 0.000 0.291 248 Y C 1.307 176.880 175.900 -0.543 0.000 1.129 248 Y CA 1.422 59.327 58.100 -0.325 0.000 1.161 248 Y CB -0.271 37.835 38.460 -0.591 0.000 0.997 248 Y HN 0.000 nan 8.280 nan 0.000 0.522 249 F N 0.181 120.137 119.950 0.009 0.000 2.749 249 F HA 0.330 4.852 4.527 -0.008 0.000 0.300 249 F C 1.297 177.026 175.800 -0.119 0.000 1.103 249 F CA -0.030 57.914 58.000 -0.094 0.000 1.342 249 F CB -0.368 38.405 39.000 -0.377 0.000 1.098 249 F HN -0.064 nan 8.300 nan 0.000 0.586 250 A N 2.815 125.612 122.820 -0.039 0.000 2.548 250 A HA 0.078 4.393 4.320 -0.008 0.000 0.247 250 A C -1.014 176.441 177.584 -0.215 0.000 1.067 250 A CA -0.940 50.971 52.037 -0.210 0.000 0.757 250 A CB -0.288 18.348 19.000 -0.607 0.000 0.996 250 A HN 0.098 nan 8.150 nan 0.000 0.504 251 P HA -0.201 nan 4.420 nan 0.000 0.222 251 P C 0.343 177.559 177.300 -0.140 0.000 1.142 251 P CA 1.774 64.819 63.100 -0.092 0.000 0.788 251 P CB 0.206 31.879 31.700 -0.044 0.000 0.767 252 D N 0.241 120.482 120.400 -0.265 0.000 3.032 252 D HA -0.078 4.557 4.640 -0.008 0.000 0.280 252 D C 0.499 176.676 176.300 -0.205 0.000 1.381 252 D CA 0.251 54.116 54.000 -0.225 0.000 1.068 252 D CB -1.348 39.321 40.800 -0.218 0.000 1.148 252 D HN 0.257 nan 8.370 nan 0.000 0.401 253 H N 1.015 119.985 119.070 -0.167 0.000 3.118 253 H HA 0.400 4.951 4.556 -0.008 0.000 0.266 253 H C 1.229 176.446 175.328 -0.185 0.000 1.465 253 H CA -0.583 55.351 56.048 -0.191 0.000 1.460 253 H CB 0.512 30.101 29.762 -0.289 0.000 1.661 253 H HN 0.076 nan 8.280 nan 0.000 0.516 254 R N 2.033 122.512 120.500 -0.036 0.000 2.123 254 R HA -0.029 4.306 4.340 -0.008 0.000 0.209 254 R C 0.948 177.201 176.300 -0.080 0.000 1.078 254 R CA 1.184 57.226 56.100 -0.097 0.000 1.028 254 R CB -1.197 29.016 30.300 -0.144 0.000 0.939 254 R HN 0.573 nan 8.270 nan 0.000 0.463 255 T N -0.445 114.072 114.554 -0.061 0.000 3.023 255 T HA 0.069 4.415 4.350 -0.008 0.000 0.266 255 T C 2.074 176.753 174.700 -0.036 0.000 1.093 255 T CA 0.710 62.758 62.100 -0.087 0.000 1.129 255 T CB -0.433 68.387 68.868 -0.081 0.000 0.899 255 T HN -0.062 nan 8.240 nan 0.000 0.491 256 V N 1.623 121.550 119.914 0.021 0.000 2.324 256 V HA -0.131 3.985 4.120 -0.008 0.000 0.250 256 V C 2.388 178.527 176.094 0.076 0.000 1.060 256 V CA 1.700 64.021 62.300 0.036 0.000 1.042 256 V CB -0.812 31.048 31.823 0.062 0.000 0.650 256 V HN 0.476 nan 8.190 nan 0.000 0.450 257 L N -0.508 120.790 121.223 0.126 0.000 2.599 257 L HA 0.070 4.405 4.340 -0.008 0.000 0.230 257 L C 1.924 178.862 176.870 0.113 0.000 1.141 257 L CA 1.514 56.452 54.840 0.162 0.000 0.877 257 L CB -0.346 41.854 42.059 0.235 0.000 1.009 257 L HN 0.415 nan 8.230 nan 0.000 0.447 258 E N -1.610 118.533 120.200 -0.096 0.000 2.290 258 E HA -0.059 4.286 4.350 -0.008 0.000 0.197 258 E C 1.846 178.315 176.600 -0.218 0.000 0.948 258 E CA 0.219 56.345 56.400 -0.457 0.000 0.895 258 E CB 0.146 29.386 29.700 -0.767 0.000 0.865 258 E HN 0.399 nan 8.360 nan 0.000 0.486 259 L N -0.008 121.176 121.223 -0.065 0.000 2.049 259 L HA -0.013 4.322 4.340 -0.008 0.000 0.203 259 L C 1.779 178.708 176.870 0.099 0.000 1.074 259 L CA 1.632 56.483 54.840 0.019 0.000 0.749 259 L CB -0.470 41.641 42.059 0.086 0.000 0.907 259 L HN 0.173 nan 8.230 nan 0.000 0.439 260 Y N -0.470 119.808 120.300 -0.036 0.000 2.230 260 Y HA 0.366 4.911 4.550 -0.008 0.000 0.294 260 Y C 1.272 177.180 175.900 0.013 0.000 1.120 260 Y CA 0.344 58.435 58.100 -0.015 0.000 1.129 260 Y CB -0.403 38.043 38.460 -0.023 0.000 1.040 260 Y HN 0.116 nan 8.280 nan 0.000 0.519 261 A N 1.457 124.413 122.820 0.226 0.000 2.260 261 A HA 0.344 4.659 4.320 -0.008 0.000 0.308 261 A C -1.913 175.760 177.584 0.149 0.000 1.254 261 A CA -1.289 50.852 52.037 0.173 0.000 0.874 261 A CB 0.269 19.371 19.000 0.170 0.000 1.153 261 A HN 0.167 nan 8.150 nan 0.000 0.527 262 P HA -0.015 nan 4.420 nan 0.000 0.234 262 P C 0.305 177.715 177.300 0.183 0.000 1.175 262 P CA 0.752 63.912 63.100 0.099 0.000 0.801 262 P CB 0.694 32.427 31.700 0.055 0.000 0.891 263 D N -1.072 119.439 120.400 0.185 0.000 2.414 263 D HA 0.051 4.686 4.640 -0.008 0.000 0.237 263 D C 2.025 178.481 176.300 0.260 0.000 0.975 263 D CA 0.489 54.608 54.000 0.198 0.000 0.917 263 D CB -0.037 40.834 40.800 0.119 0.000 1.061 263 D HN -0.205 nan 8.370 nan 0.000 0.480 264 M N 0.704 120.452 119.600 0.246 0.000 2.146 264 M HA -0.211 4.264 4.480 -0.008 0.000 0.256 264 M C 2.182 178.692 176.300 0.351 0.000 1.075 264 M CA 1.078 56.572 55.300 0.324 0.000 1.082 264 M CB -1.159 31.595 32.600 0.257 0.000 1.355 264 M HN 0.107 nan 8.290 nan 0.000 0.402 265 F N 1.372 121.430 119.950 0.180 0.000 2.026 265 F HA -0.273 4.249 4.527 -0.008 0.000 0.296 265 F C 2.339 178.250 175.800 0.185 0.000 1.133 265 F CA 2.433 60.520 58.000 0.146 0.000 1.188 265 F CB -0.585 38.447 39.000 0.053 0.000 0.968 265 F HN 0.152 nan 8.300 nan 0.000 0.476 266 E N -0.074 120.279 120.200 0.254 0.000 2.097 266 E HA -0.317 4.028 4.350 -0.008 0.000 0.196 266 E C 2.127 178.760 176.600 0.055 0.000 1.000 266 E CA 1.932 58.398 56.400 0.110 0.000 0.804 266 E CB -1.170 28.673 29.700 0.238 0.000 0.740 266 E HN 0.608 nan 8.360 nan 0.000 0.454 267 Y N 0.604 120.915 120.300 0.017 0.000 2.014 267 Y HA -0.308 4.237 4.550 -0.008 0.000 0.272 267 Y C 2.133 178.018 175.900 -0.024 0.000 1.164 267 Y CA 2.385 60.506 58.100 0.034 0.000 1.114 267 Y CB -0.772 37.753 38.460 0.110 0.000 0.961 267 Y HN 0.075 nan 8.280 nan 0.000 0.489 268 M N 0.367 119.897 119.600 -0.116 0.000 2.065 268 M HA -0.282 4.193 4.480 -0.008 0.000 0.259 268 M C 2.175 178.186 176.300 -0.481 0.000 1.069 268 M CA 1.860 56.970 55.300 -0.318 0.000 1.110 268 M CB -1.698 30.835 32.600 -0.112 0.000 1.328 268 M HN 0.442 nan 8.290 nan 0.000 0.405 269 N N 0.881 119.361 118.700 -0.366 0.000 2.036 269 N HA -0.232 4.503 4.740 -0.008 0.000 0.195 269 N C 1.669 177.002 175.510 -0.296 0.000 1.037 269 N CA 1.947 54.795 53.050 -0.338 0.000 0.855 269 N CB -0.123 38.129 38.487 -0.392 0.000 1.033 269 N HN 0.246 nan 8.380 nan 0.000 0.423 270 K N 0.964 121.239 120.400 -0.208 0.000 2.044 270 K HA -0.061 4.254 4.320 -0.008 0.000 0.210 270 K C 2.294 178.737 176.600 -0.261 0.000 1.049 270 K CA 1.045 57.242 56.287 -0.149 0.000 0.927 270 K CB -0.399 32.075 32.500 -0.044 0.000 0.713 270 K HN 0.202 nan 8.250 nan 0.000 0.443 271 L N 0.435 121.407 121.223 -0.419 0.000 2.042 271 L HA -0.219 4.116 4.340 -0.008 0.000 0.210 271 L C 2.671 178.991 176.870 -0.917 0.000 1.076 271 L CA 1.915 56.327 54.840 -0.713 0.000 0.749 271 L CB -0.508 40.957 42.059 -0.990 0.000 0.893 271 L HN 0.459 nan 8.230 nan 0.000 0.432 272 E N 0.466 120.204 120.200 -0.771 0.000 2.107 272 E HA -0.206 4.139 4.350 -0.008 0.000 0.191 272 E C 2.105 178.554 176.600 -0.251 0.000 0.982 272 E CA 0.807 56.917 56.400 -0.483 0.000 0.809 272 E CB 0.169 29.647 29.700 -0.371 0.000 0.756 272 E HN 0.385 nan 8.360 nan 0.000 0.459 273 K N -1.008 119.259 120.400 -0.222 0.000 2.152 273 K HA -0.126 4.189 4.320 -0.008 0.000 0.206 273 K C 1.383 177.929 176.600 -0.091 0.000 1.048 273 K CA 1.209 57.426 56.287 -0.117 0.000 0.933 273 K CB 0.072 32.517 32.500 -0.092 0.000 0.721 273 K HN 0.309 nan 8.250 nan 0.000 0.447 274 G N -1.433 107.292 108.800 -0.126 0.000 4.589 274 G HA2 -0.034 3.921 3.960 -0.008 0.000 0.218 274 G HA3 -0.034 3.921 3.960 -0.008 0.000 0.218 274 G C 0.830 175.692 174.900 -0.063 0.000 0.678 274 G CA 0.063 45.122 45.100 -0.068 0.000 0.859 274 G HN 0.308 nan 8.290 nan 0.000 0.650 275 G N 0.933 109.649 108.800 -0.140 0.000 2.402 275 G HA2 -0.002 3.953 3.960 -0.008 0.000 0.216 275 G HA3 -0.002 3.953 3.960 -0.008 0.000 0.216 275 G C 1.503 176.444 174.900 0.069 0.000 1.162 275 G CA 1.059 46.111 45.100 -0.081 0.000 0.777 275 G HN 0.390 nan 8.290 nan 0.000 0.539 276 F N 0.839 120.778 119.950 -0.018 0.000 2.161 276 F HA -0.067 4.455 4.527 -0.008 0.000 0.300 276 F C 2.662 178.448 175.800 -0.022 0.000 1.089 276 F CA 1.105 59.096 58.000 -0.016 0.000 1.282 276 F CB 0.082 39.081 39.000 -0.001 0.000 1.010 276 F HN 0.237 nan 8.300 nan 0.000 0.485 277 E N 1.056 121.352 120.200 0.161 0.000 2.268 277 E HA -0.168 4.177 4.350 -0.008 0.000 0.195 277 E C 1.836 178.467 176.600 0.052 0.000 0.995 277 E CA 0.628 57.077 56.400 0.082 0.000 0.836 277 E CB 0.120 29.850 29.700 0.050 0.000 0.763 277 E HN 0.407 nan 8.360 nan 0.000 0.491 278 K N 0.690 121.122 120.400 0.052 0.000 1.971 278 K HA -0.177 4.138 4.320 -0.008 0.000 0.221 278 K C 2.167 178.781 176.600 0.024 0.000 1.050 278 K CA 1.912 58.217 56.287 0.030 0.000 0.967 278 K CB -0.333 32.186 32.500 0.031 0.000 0.733 278 K HN 0.215 nan 8.250 nan 0.000 0.445 279 I N 0.861 121.449 120.570 0.031 0.000 2.335 279 I HA -0.211 3.954 4.170 -0.008 0.000 0.251 279 I C 2.410 178.521 176.117 -0.010 0.000 1.129 279 I CA 1.319 62.620 61.300 0.002 0.000 1.402 279 I CB -1.681 36.313 38.000 -0.011 0.000 1.069 279 I HN 0.148 nan 8.210 nan 0.000 0.424 280 S N 0.302 116.007 115.700 0.009 0.000 2.469 280 S HA -0.141 4.324 4.470 -0.008 0.000 0.238 280 S C 1.701 176.298 174.600 -0.006 0.000 0.998 280 S CA 1.136 59.333 58.200 -0.005 0.000 0.957 280 S CB -0.134 63.076 63.200 0.017 0.000 0.764 280 S HN 0.440 nan 8.310 nan 0.000 0.514 281 E N 0.194 120.394 120.200 -0.001 0.000 2.489 281 E HA 0.128 4.473 4.350 -0.008 0.000 0.204 281 E C 1.825 178.419 176.600 -0.011 0.000 1.006 281 E CA 0.551 56.949 56.400 -0.005 0.000 0.936 281 E CB 0.477 30.178 29.700 0.001 0.000 1.002 281 E HN 0.669 nan 8.360 nan 0.000 0.488 282 S N -0.371 115.320 115.700 -0.015 0.000 2.503 282 S HA 0.033 4.498 4.470 -0.008 0.000 0.217 282 S C 1.726 176.309 174.600 -0.028 0.000 0.999 282 S CA 0.070 58.258 58.200 -0.020 0.000 0.914 282 S CB 0.116 63.304 63.200 -0.021 0.000 0.782 282 S HN 0.021 nan 8.310 nan 0.000 0.520 283 L N 0.986 122.190 121.223 -0.033 0.000 2.354 283 L HA 0.445 4.780 4.340 -0.008 0.000 0.212 283 L C 2.351 179.201 176.870 -0.033 0.000 1.091 283 L CA 0.925 55.740 54.840 -0.041 0.000 0.828 283 L CB -0.456 41.571 42.059 -0.055 0.000 0.973 283 L HN 0.216 nan 8.230 nan 0.000 0.461 284 K N 1.071 121.455 120.400 -0.027 0.000 2.031 284 K HA -0.163 4.153 4.320 -0.008 0.000 0.205 284 K C 2.103 178.691 176.600 -0.021 0.000 1.049 284 K CA 1.602 57.876 56.287 -0.022 0.000 0.939 284 K CB -0.074 32.417 32.500 -0.016 0.000 0.717 284 K HN 0.319 nan 8.250 nan 0.000 0.438 285 K N 0.257 120.645 120.400 -0.020 0.000 2.057 285 K HA -0.174 4.141 4.320 -0.008 0.000 0.207 285 K C 1.641 178.228 176.600 -0.021 0.000 1.049 285 K CA 1.845 58.121 56.287 -0.019 0.000 0.931 285 K CB -0.265 32.224 32.500 -0.017 0.000 0.714 285 K HN 0.211 nan 8.250 nan 0.000 0.440 286 E N 0.484 120.669 120.200 -0.024 0.000 2.438 286 E HA 0.014 4.360 4.350 -0.008 0.000 0.192 286 E C 1.329 177.912 176.600 -0.027 0.000 1.110 286 E CA 0.078 56.463 56.400 -0.026 0.000 0.893 286 E CB -0.053 29.630 29.700 -0.029 0.000 0.990 286 E HN 0.575 nan 8.360 nan 0.000 0.490 287 G N 0.069 108.853 108.800 -0.026 0.000 2.411 287 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.213 287 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.213 287 G C 1.444 176.328 174.900 -0.026 0.000 1.166 287 G CA 0.800 45.884 45.100 -0.027 0.000 0.802 287 G HN 0.271 nan 8.290 nan 0.000 0.533 288 V N -1.315 118.584 119.914 -0.025 0.000 2.326 288 V HA 0.131 4.247 4.120 -0.008 0.000 0.238 288 V C 2.167 178.248 176.094 -0.023 0.000 1.038 288 V CA 1.694 63.978 62.300 -0.026 0.000 1.032 288 V CB -1.170 30.637 31.823 -0.026 0.000 0.675 288 V HN 0.319 nan 8.190 nan 0.000 0.467 289 E N 0.834 121.022 120.200 -0.020 0.000 2.301 289 E HA -0.276 4.069 4.350 -0.008 0.000 0.202 289 E C 1.964 178.554 176.600 -0.017 0.000 1.017 289 E CA 1.822 58.212 56.400 -0.016 0.000 0.831 289 E CB -0.186 29.504 29.700 -0.016 0.000 0.742 289 E HN 0.732 nan 8.360 nan 0.000 0.491 290 K N 1.052 121.440 120.400 -0.021 0.000 1.995 290 K HA -0.105 4.210 4.320 -0.008 0.000 0.217 290 K C 0.500 177.087 176.600 -0.020 0.000 1.030 290 K CA 0.927 57.201 56.287 -0.022 0.000 0.971 290 K CB 0.003 32.488 32.500 -0.025 0.000 0.775 290 K HN -0.123 nan 8.250 nan 0.000 0.446 291 D N 1.099 121.485 120.400 -0.023 0.000 2.336 291 D HA 0.151 4.787 4.640 -0.008 0.000 0.249 291 D C -0.375 175.910 176.300 -0.025 0.000 1.213 291 D CA 0.205 54.191 54.000 -0.024 0.000 0.870 291 D CB 0.487 41.271 40.800 -0.026 0.000 1.076 291 D HN 0.176 nan 8.370 nan 0.000 0.483 292 R N 2.306 122.794 120.500 -0.021 0.000 3.006 292 R HA 0.476 4.812 4.340 -0.008 0.000 0.261 292 R C -0.757 175.537 176.300 -0.010 0.000 1.113 292 R CA -0.773 55.316 56.100 -0.019 0.000 0.973 292 R CB 0.571 30.866 30.300 -0.009 0.000 1.341 292 R HN 0.327 nan 8.270 nan 0.000 0.437 293 I N 1.953 122.529 120.570 0.008 0.000 2.301 293 I HA 0.101 4.266 4.170 -0.008 0.000 0.292 293 I C 0.116 176.255 176.117 0.037 0.000 1.046 293 I CA -0.451 60.866 61.300 0.028 0.000 1.282 293 I CB 0.730 38.776 38.000 0.076 0.000 1.409 293 I HN 0.227 nan 8.210 nan 0.000 0.484 294 D N 7.544 127.952 120.400 0.013 0.000 2.380 294 D HA 0.124 4.759 4.640 -0.008 0.000 0.270 294 D C -0.506 175.795 176.300 0.002 0.000 1.363 294 D CA 0.215 54.219 54.000 0.006 0.000 1.057 294 D CB 0.314 41.113 40.800 -0.002 0.000 1.096 294 D HN 0.283 nan 8.370 nan 0.000 0.524 295 V N 2.208 122.124 119.914 0.003 0.000 2.487 295 V HA 0.448 4.564 4.120 -0.008 0.000 0.298 295 V C 0.267 176.350 176.094 -0.019 0.000 1.028 295 V CA -1.277 61.007 62.300 -0.027 0.000 0.860 295 V CB 1.301 33.083 31.823 -0.069 0.000 0.991 295 V HN 0.296 nan 8.190 nan 0.000 0.427 296 L N 2.219 123.433 121.223 -0.015 0.000 2.433 296 L HA 0.505 4.840 4.340 -0.008 0.000 0.275 296 L C 0.372 177.242 176.870 -0.000 0.000 1.128 296 L CA -0.194 54.645 54.840 -0.001 0.000 0.875 296 L CB -0.516 41.550 42.059 0.011 0.000 1.171 296 L HN 0.691 nan 8.230 nan 0.000 0.463 297 K N 2.798 123.197 120.400 -0.003 0.000 2.842 297 K HA 0.719 5.034 4.320 -0.008 0.000 0.310 297 K C 0.922 177.525 176.600 0.005 0.000 0.992 297 K CA -0.274 56.010 56.287 -0.005 0.000 1.207 297 K CB -0.048 32.445 32.500 -0.012 0.000 1.478 297 K HN 0.807 nan 8.250 nan 0.000 0.601 298 G N 0.962 109.745 108.800 -0.030 0.000 2.574 298 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.282 298 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.282 298 G C 0.531 175.414 174.900 -0.028 0.000 1.257 298 G CA 0.738 45.792 45.100 -0.076 0.000 0.956 298 G HN 0.759 nan 8.290 nan 0.000 0.560 299 E N 0.255 120.432 120.200 -0.037 0.000 2.478 299 E HA 0.064 4.409 4.350 -0.008 0.000 0.194 299 E C 2.266 178.905 176.600 0.064 0.000 1.045 299 E CA 0.687 57.104 56.400 0.027 0.000 0.868 299 E CB -0.189 29.501 29.700 -0.017 0.000 0.885 299 E HN 0.547 nan 8.360 nan 0.000 0.505 300 K N 0.099 120.526 120.400 0.045 0.000 2.209 300 K HA -0.101 4.214 4.320 -0.008 0.000 0.204 300 K C 1.957 178.601 176.600 0.074 0.000 1.048 300 K CA 0.934 57.246 56.287 0.043 0.000 0.940 300 K CB 0.044 32.559 32.500 0.025 0.000 0.729 300 K HN 0.078 nan 8.250 nan 0.000 0.451 301 A N 1.454 124.353 122.820 0.131 0.000 1.843 301 A HA -0.109 4.207 4.320 -0.008 0.000 0.213 301 A C 1.978 179.689 177.584 0.212 0.000 1.202 301 A CA 0.730 52.887 52.037 0.200 0.000 0.607 301 A CB -0.650 18.523 19.000 0.288 0.000 0.847 301 A HN 0.223 nan 8.150 nan 0.000 0.445 302 L N -0.452 120.951 121.223 0.300 0.000 2.369 302 L HA -0.224 4.112 4.340 -0.008 0.000 0.220 302 L C 2.012 178.871 176.870 -0.018 0.000 1.119 302 L CA 1.893 56.804 54.840 0.118 0.000 0.780 302 L CB -0.410 41.813 42.059 0.273 0.000 0.906 302 L HN 0.200 nan 8.230 nan 0.000 0.442 303 K N -0.643 119.773 120.400 0.026 0.000 2.031 303 K HA 0.120 4.435 4.320 -0.008 0.000 0.205 303 K C 1.914 178.502 176.600 -0.020 0.000 1.049 303 K CA 1.361 57.646 56.287 -0.002 0.000 0.939 303 K CB -0.409 32.099 32.500 0.014 0.000 0.717 303 K HN 0.431 nan 8.250 nan 0.000 0.438 304 A N 0.265 123.085 122.820 -0.000 0.000 2.218 304 A HA -0.008 4.307 4.320 -0.008 0.000 0.209 304 A C 2.103 179.662 177.584 -0.042 0.000 1.168 304 A CA 1.136 53.171 52.037 -0.004 0.000 0.804 304 A CB -0.228 18.787 19.000 0.025 0.000 0.834 304 A HN 0.268 nan 8.150 nan 0.000 0.482 305 S N -0.694 114.940 115.700 -0.110 0.000 2.382 305 S HA 0.100 4.566 4.470 -0.008 0.000 0.228 305 S C 1.841 176.247 174.600 -0.322 0.000 1.027 305 S CA 2.010 60.014 58.200 -0.327 0.000 0.991 305 S CB -0.447 62.262 63.200 -0.817 0.000 0.823 305 S HN 1.734 nan 8.310 nan 0.000 0.469 306 G N 0.046 108.714 108.800 -0.220 0.000 2.353 306 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.258 306 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.258 306 G C 0.035 174.825 174.900 -0.182 0.000 1.013 306 G CA 0.694 45.705 45.100 -0.148 0.000 0.622 306 G HN 0.546 nan 8.290 nan 0.000 0.535 307 L N 1.003 121.987 121.223 -0.397 0.000 2.483 307 L HA 0.381 4.717 4.340 -0.008 0.000 0.276 307 L C 1.238 177.975 176.870 -0.221 0.000 1.213 307 L CA 0.087 54.657 54.840 -0.451 0.000 0.843 307 L CB 1.006 42.506 42.059 -0.931 0.000 1.107 307 L HN 0.034 nan 8.230 nan 0.000 0.487 308 V N 6.221 126.135 119.914 0.001 0.000 2.403 308 V HA 0.001 4.116 4.120 -0.008 0.000 0.265 308 V C -1.192 174.793 176.094 -0.182 0.000 1.034 308 V CA -0.821 61.448 62.300 -0.051 0.000 1.036 308 V CB 0.241 32.058 31.823 -0.009 0.000 1.032 308 V HN 0.760 nan 8.190 nan 0.000 0.478 309 P HA -0.290 nan 4.420 nan 0.000 0.224 309 P C 1.513 178.748 177.300 -0.109 0.000 1.153 309 P CA 1.947 64.994 63.100 -0.088 0.000 0.947 309 P CB 0.156 31.821 31.700 -0.059 0.000 0.790 310 E N -2.343 117.738 120.200 -0.198 0.000 2.209 310 E HA -0.240 4.105 4.350 -0.008 0.000 0.196 310 E C 1.908 178.377 176.600 -0.219 0.000 0.993 310 E CA 1.130 57.411 56.400 -0.198 0.000 0.819 310 E CB -0.597 28.955 29.700 -0.247 0.000 0.745 310 E HN 0.590 nan 8.360 nan 0.000 0.477 311 H N 0.277 119.186 119.070 -0.268 0.000 2.317 311 H HA 0.057 4.609 4.556 -0.007 0.000 0.304 311 H C 2.333 177.221 175.328 -0.733 0.000 1.067 311 H CA 0.624 56.330 56.048 -0.570 0.000 1.352 311 H CB 0.005 29.457 29.762 -0.517 0.000 1.398 311 H HN 0.174 nan 8.280 nan 0.000 0.510 312 A N 1.358 123.977 122.820 -0.335 0.000 1.884 312 A HA -0.274 4.041 4.320 -0.008 0.000 0.219 312 A C 1.928 179.479 177.584 -0.055 0.000 1.197 312 A CA 2.283 54.151 52.037 -0.281 0.000 0.637 312 A CB -0.641 18.156 19.000 -0.338 0.000 0.827 312 A HN 0.426 nan 8.150 nan 0.000 0.450 313 D N -0.276 120.200 120.400 0.126 0.000 2.149 313 D HA -0.101 4.534 4.640 -0.008 0.000 0.198 313 D C 2.253 178.620 176.300 0.113 0.000 0.990 313 D CA 1.477 55.626 54.000 0.248 0.000 0.839 313 D CB -0.287 40.604 40.800 0.151 0.000 0.948 313 D HN 0.471 nan 8.370 nan 0.000 0.460 314 A N 0.525 123.325 122.820 -0.035 0.000 1.933 314 A HA -0.154 4.162 4.320 -0.008 0.000 0.218 314 A C 2.112 179.728 177.584 0.052 0.000 1.175 314 A CA 1.005 53.011 52.037 -0.053 0.000 0.628 314 A CB -1.035 17.861 19.000 -0.173 0.000 0.814 314 A HN 0.212 nan 8.150 nan 0.000 0.444 315 F N -0.424 119.566 119.950 0.067 0.000 2.186 315 F HA -0.116 4.407 4.527 -0.008 0.000 0.299 315 F C 2.314 178.164 175.800 0.084 0.000 1.090 315 F CA 1.163 59.205 58.000 0.070 0.000 1.307 315 F CB -0.111 38.923 39.000 0.057 0.000 1.019 315 F HN 0.129 nan 8.300 nan 0.000 0.489 316 K N 1.007 121.584 120.400 0.296 0.000 2.207 316 K HA -0.302 4.014 4.320 -0.008 0.000 0.208 316 K C 2.061 178.775 176.600 0.190 0.000 1.046 316 K CA 1.679 58.129 56.287 0.270 0.000 0.929 316 K CB -0.151 32.564 32.500 0.357 0.000 0.720 316 K HN 0.165 nan 8.250 nan 0.000 0.463 317 K N 0.108 120.609 120.400 0.169 0.000 2.186 317 K HA -0.072 4.243 4.320 -0.008 0.000 0.202 317 K C 1.834 178.505 176.600 0.119 0.000 1.052 317 K CA 0.717 57.079 56.287 0.124 0.000 0.965 317 K CB 0.106 32.669 32.500 0.105 0.000 0.746 317 K HN 0.006 nan 8.250 nan 0.000 0.457 318 I N 1.540 122.199 120.570 0.149 0.000 2.286 318 I HA -0.143 4.022 4.170 -0.008 0.000 0.245 318 I C 2.348 178.530 176.117 0.109 0.000 1.104 318 I CA 1.121 62.497 61.300 0.127 0.000 1.397 318 I CB -0.445 37.645 38.000 0.150 0.000 1.072 318 I HN 0.140 nan 8.210 nan 0.000 0.417 319 A N 0.419 123.308 122.820 0.116 0.000 1.948 319 A HA -0.255 4.060 4.320 -0.008 0.000 0.220 319 A C 2.452 180.080 177.584 0.074 0.000 1.177 319 A CA 1.812 53.901 52.037 0.088 0.000 0.636 319 A CB -0.569 18.469 19.000 0.063 0.000 0.815 319 A HN 0.320 nan 8.150 nan 0.000 0.449 320 R N -1.018 119.524 120.500 0.071 0.000 2.089 320 R HA -0.107 4.228 4.340 -0.008 0.000 0.222 320 R C 2.324 178.656 176.300 0.053 0.000 1.151 320 R CA 1.304 57.438 56.100 0.057 0.000 0.908 320 R CB -0.581 29.752 30.300 0.055 0.000 0.813 320 R HN 0.770 nan 8.270 nan 0.000 0.440 321 E N 0.846 121.078 120.200 0.054 0.000 2.164 321 E HA -0.302 4.043 4.350 -0.008 0.000 0.233 321 E C 1.888 178.510 176.600 0.037 0.000 1.073 321 E CA 2.266 58.693 56.400 0.044 0.000 0.941 321 E CB -0.315 29.415 29.700 0.051 0.000 0.820 321 E HN 0.288 nan 8.360 nan 0.000 0.486 322 L N 0.063 121.315 121.223 0.048 0.000 2.156 322 L HA -0.051 4.284 4.340 -0.008 0.000 0.208 322 L C 1.069 177.962 176.870 0.039 0.000 1.095 322 L CA 0.970 55.835 54.840 0.041 0.000 0.770 322 L CB -0.572 41.527 42.059 0.066 0.000 0.914 322 L HN 0.449 nan 8.230 nan 0.000 0.439 323 N N 0.425 119.166 118.700 0.068 0.000 2.590 323 N HA -0.165 4.570 4.740 -0.008 0.000 0.273 323 N C -0.451 175.173 175.510 0.190 0.000 1.210 323 N CA 0.461 53.574 53.050 0.106 0.000 0.676 323 N CB -0.396 38.123 38.487 0.052 0.000 0.881 323 N HN 0.370 nan 8.380 nan 0.000 0.550 324 T N 0.388 115.076 114.554 0.224 0.000 3.295 324 T HA 0.317 4.662 4.350 -0.008 0.000 0.331 324 T C -0.671 174.200 174.700 0.285 0.000 1.142 324 T CA -0.657 61.637 62.100 0.324 0.000 1.078 324 T CB 0.507 69.506 68.868 0.217 0.000 1.150 324 T HN 0.211 nan 8.240 nan 0.000 0.465 325 Y N 3.045 123.418 120.300 0.121 0.000 2.610 325 Y HA 0.445 4.991 4.550 -0.008 0.000 0.332 325 Y C 0.888 176.821 175.900 0.055 0.000 1.201 325 Y CA -0.726 57.404 58.100 0.050 0.000 1.465 325 Y CB 0.322 38.789 38.460 0.011 0.000 1.283 325 Y HN 0.560 nan 8.280 nan 0.000 0.563 326 I N 5.112 125.768 120.570 0.144 0.000 2.362 326 I HA 0.278 4.444 4.170 -0.008 0.000 0.289 326 I C -1.168 174.946 176.117 -0.004 0.000 0.994 326 I CA -0.742 60.555 61.300 -0.004 0.000 1.158 326 I CB 1.131 39.108 38.000 -0.038 0.000 1.315 326 I HN 0.258 nan 8.210 nan 0.000 0.451 327 L N 7.129 128.300 121.223 -0.087 0.000 2.325 327 L HA 0.538 4.873 4.340 -0.008 0.000 0.281 327 L C -0.684 176.161 176.870 -0.042 0.000 1.004 327 L CA -0.003 54.868 54.840 0.051 0.000 0.823 327 L CB 1.090 43.267 42.059 0.196 0.000 1.236 327 L HN 0.290 nan 8.230 nan 0.000 0.415 328 F N 1.502 121.543 119.950 0.152 0.000 2.541 328 F HA 0.669 5.192 4.527 -0.008 0.000 0.331 328 F C 0.736 176.637 175.800 0.168 0.000 1.057 328 F CA -0.854 57.232 58.000 0.145 0.000 0.975 328 F CB 1.229 40.263 39.000 0.057 0.000 1.246 328 F HN 0.276 nan 8.300 nan 0.000 0.484 329 R N 0.589 121.312 120.500 0.373 0.000 2.607 329 R HA 0.408 4.743 4.340 -0.008 0.000 0.261 329 R C -2.568 173.853 176.300 0.202 0.000 1.051 329 R CA -1.810 54.461 56.100 0.284 0.000 1.110 329 R CB 0.454 30.928 30.300 0.290 0.000 1.158 329 R HN 0.226 nan 8.270 nan 0.000 0.543 330 P HA -0.011 nan 4.420 nan 0.000 0.261 330 P C -0.836 176.515 177.300 0.085 0.000 1.203 330 P CA 0.190 63.346 63.100 0.093 0.000 0.767 330 P CB 0.375 32.126 31.700 0.086 0.000 0.785 331 V N 4.584 124.526 119.914 0.047 0.000 2.385 331 V HA 0.127 4.243 4.120 -0.008 0.000 0.269 331 V C 0.892 177.005 176.094 0.032 0.000 1.043 331 V CA -0.846 61.492 62.300 0.064 0.000 0.906 331 V CB 0.631 32.499 31.823 0.075 0.000 0.995 331 V HN 0.577 nan 8.190 nan 0.000 0.467 332 N N 4.287 123.009 118.700 0.037 0.000 2.225 332 N HA -0.081 4.654 4.740 -0.008 0.000 0.257 332 N C 0.964 176.476 175.510 0.003 0.000 1.252 332 N CA 0.278 53.340 53.050 0.020 0.000 0.833 332 N CB 0.906 39.403 38.487 0.017 0.000 1.068 332 N HN 0.576 nan 8.380 nan 0.000 0.468 333 K N 3.023 123.421 120.400 -0.002 0.000 2.155 333 K HA -0.010 4.305 4.320 -0.008 0.000 0.203 333 K C 1.009 177.598 176.600 -0.018 0.000 1.052 333 K CA 0.895 57.174 56.287 -0.013 0.000 0.948 333 K CB -0.037 32.457 32.500 -0.011 0.000 0.728 333 K HN 0.422 nan 8.250 nan 0.000 0.448 334 L N 0.179 121.392 121.223 -0.016 0.000 2.798 334 L HA 0.078 4.413 4.340 -0.008 0.000 0.254 334 L C 1.134 177.970 176.870 -0.057 0.000 1.176 334 L CA 0.633 55.456 54.840 -0.027 0.000 0.991 334 L CB -0.964 41.085 42.059 -0.017 0.000 1.225 334 L HN 0.195 nan 8.230 nan 0.000 0.420 335 A N -2.806 119.982 122.820 -0.053 0.000 2.334 335 A HA 0.093 4.408 4.320 -0.008 0.000 0.184 335 A C 1.923 179.478 177.584 -0.048 0.000 1.594 335 A CA 0.403 52.392 52.037 -0.081 0.000 1.162 335 A CB -0.084 18.875 19.000 -0.067 0.000 1.426 335 A HN 0.253 nan 8.150 nan 0.000 0.494 336 T N 1.572 116.113 114.554 -0.022 0.000 2.751 336 T HA -0.190 4.155 4.350 -0.008 0.000 0.268 336 T C 1.597 176.291 174.700 -0.011 0.000 1.045 336 T CA 1.988 64.084 62.100 -0.007 0.000 1.142 336 T CB -0.284 68.569 68.868 -0.025 0.000 0.851 336 T HN 0.508 nan 8.240 nan 0.000 0.474 337 N N 0.321 119.006 118.700 -0.026 0.000 2.482 337 N HA 0.215 4.951 4.740 -0.008 0.000 0.179 337 N C 1.850 177.347 175.510 -0.022 0.000 1.039 337 N CA 0.226 53.263 53.050 -0.021 0.000 0.884 337 N CB -0.078 38.397 38.487 -0.021 0.000 1.113 337 N HN 0.315 nan 8.380 nan 0.000 0.440 338 L N 1.169 122.354 121.223 -0.065 0.000 2.263 338 L HA -0.121 4.214 4.340 -0.008 0.000 0.216 338 L C 1.976 178.821 176.870 -0.042 0.000 1.111 338 L CA 0.955 55.728 54.840 -0.112 0.000 0.773 338 L CB -0.401 41.489 42.059 -0.282 0.000 0.906 338 L HN 0.129 nan 8.230 nan 0.000 0.439 339 I N -0.252 120.315 120.570 -0.005 0.000 2.315 339 I HA -0.231 3.934 4.170 -0.008 0.000 0.233 339 I C 2.588 178.817 176.117 0.187 0.000 1.067 339 I CA 0.781 62.128 61.300 0.078 0.000 1.376 339 I CB -0.351 37.638 38.000 -0.017 0.000 1.143 339 I HN 0.074 nan 8.210 nan 0.000 0.421 340 K N 1.183 121.650 120.400 0.112 0.000 2.097 340 K HA -0.315 4.000 4.320 -0.008 0.000 0.214 340 K C 2.273 178.931 176.600 0.096 0.000 1.052 340 K CA 2.394 58.720 56.287 0.066 0.000 0.932 340 K CB -0.307 32.169 32.500 -0.040 0.000 0.716 340 K HN 0.294 nan 8.250 nan 0.000 0.455 341 S N -1.459 114.278 115.700 0.062 0.000 2.377 341 S HA -0.168 4.298 4.470 -0.008 0.000 0.224 341 S C 1.418 176.048 174.600 0.048 0.000 1.042 341 S CA 2.173 60.399 58.200 0.044 0.000 1.086 341 S CB -0.471 62.746 63.200 0.028 0.000 0.995 341 S HN 0.716 nan 8.310 nan 0.000 0.428 342 G N -0.665 108.178 108.800 0.072 0.000 3.268 342 G HA2 0.049 4.005 3.960 -0.008 0.000 0.220 342 G HA3 0.049 4.005 3.960 -0.008 0.000 0.220 342 G C -0.225 174.639 174.900 -0.060 0.000 0.942 342 G CA -0.081 44.996 45.100 -0.038 0.000 0.918 342 G HN 0.616 nan 8.290 nan 0.000 0.658 343 V N 1.608 121.544 119.914 0.036 0.000 2.715 343 V HA 0.630 4.746 4.120 -0.008 0.000 0.299 343 V C 1.318 177.450 176.094 0.064 0.000 1.054 343 V CA 0.176 62.480 62.300 0.005 0.000 1.077 343 V CB 1.156 32.929 31.823 -0.083 0.000 0.972 343 V HN 0.792 nan 8.190 nan 0.000 0.484 344 A N 3.855 126.690 122.820 0.025 0.000 2.310 344 A HA 0.614 4.929 4.320 -0.008 0.000 0.260 344 A C 0.526 178.115 177.584 0.008 0.000 1.112 344 A CA 0.088 52.157 52.037 0.052 0.000 0.804 344 A CB 0.146 19.153 19.000 0.012 0.000 1.081 344 A HN 1.013 nan 8.150 nan 0.000 0.499 345 T N -0.855 113.690 114.554 -0.015 0.000 2.829 345 T HA 0.512 4.857 4.350 -0.008 0.000 0.280 345 T C -0.338 174.322 174.700 -0.066 0.000 0.999 345 T CA -0.847 61.206 62.100 -0.080 0.000 0.983 345 T CB 1.141 69.912 68.868 -0.162 0.000 0.968 345 T HN 0.699 nan 8.240 nan 0.000 0.446 346 K N 1.962 122.326 120.400 -0.059 0.000 2.453 346 K HA 0.338 4.654 4.320 -0.008 0.000 0.280 346 K C 0.886 177.456 176.600 -0.050 0.000 1.045 346 K CA -0.020 56.238 56.287 -0.049 0.000 1.059 346 K CB -0.235 32.241 32.500 -0.040 0.000 0.901 346 K HN 0.834 nan 8.250 nan 0.000 0.475 347 G N 3.125 111.889 108.800 -0.059 0.000 2.773 347 G HA2 0.169 4.124 3.960 -0.008 0.000 0.186 347 G HA3 0.169 4.124 3.960 -0.008 0.000 0.186 347 G C 0.612 175.489 174.900 -0.039 0.000 1.411 347 G CA -0.527 44.549 45.100 -0.040 0.000 1.054 347 G HN 0.619 nan 8.290 nan 0.000 0.579 348 L N 0.710 121.910 121.223 -0.037 0.000 2.249 348 L HA 0.041 4.376 4.340 -0.008 0.000 0.207 348 L C 2.700 179.447 176.870 -0.205 0.000 1.090 348 L CA 0.799 55.576 54.840 -0.105 0.000 0.802 348 L CB -0.260 41.791 42.059 -0.013 0.000 0.947 348 L HN 0.658 nan 8.230 nan 0.000 0.453 349 N N -0.329 118.264 118.700 -0.177 0.000 2.430 349 N HA -0.096 4.640 4.740 -0.008 0.000 0.186 349 N C 0.360 175.824 175.510 -0.078 0.000 1.032 349 N CA 0.366 53.291 53.050 -0.209 0.000 0.893 349 N CB -0.059 38.140 38.487 -0.481 0.000 0.957 349 N HN 0.123 nan 8.380 nan 0.000 0.442 350 V N 1.091 120.902 119.914 -0.170 0.000 2.513 350 V HA 0.179 4.294 4.120 -0.008 0.000 0.299 350 V C -0.171 175.754 176.094 -0.282 0.000 1.035 350 V CA -0.675 61.570 62.300 -0.092 0.000 0.889 350 V CB 1.645 33.440 31.823 -0.047 0.000 0.988 350 V HN 0.290 nan 8.190 nan 0.000 0.440 351 H N 2.730 121.794 119.070 -0.010 0.000 2.665 351 H HA 0.283 4.837 4.556 -0.002 0.000 0.248 351 H C 0.793 176.104 175.328 -0.028 0.000 1.175 351 H CA 0.092 56.120 56.048 -0.033 0.000 0.952 351 H CB 1.325 31.051 29.762 -0.060 0.000 1.883 351 H HN 0.767 nan 8.280 nan 0.000 0.623 352 G N 1.006 109.847 108.800 0.068 0.000 2.616 352 G HA2 0.208 4.163 3.960 -0.008 0.000 0.268 352 G HA3 0.208 4.163 3.960 -0.008 0.000 0.268 352 G C 0.178 175.098 174.900 0.033 0.000 1.213 352 G CA -0.487 44.639 45.100 0.044 0.000 0.926 352 G HN -0.004 nan 8.290 nan 0.000 0.523 353 K N -0.079 120.341 120.400 0.033 0.000 2.123 353 K HA 0.449 4.764 4.320 -0.008 0.000 0.259 353 K C 0.472 177.099 176.600 0.045 0.000 0.960 353 K CA -0.518 55.792 56.287 0.038 0.000 0.872 353 K CB 1.751 34.277 32.500 0.042 0.000 1.079 353 K HN 0.474 nan 8.250 nan 0.000 0.440 354 S N 0.374 116.100 115.700 0.044 0.000 2.632 354 S HA 0.319 4.785 4.470 -0.008 0.000 0.267 354 S C -0.052 174.586 174.600 0.064 0.000 1.193 354 S CA -0.248 57.978 58.200 0.043 0.000 1.003 354 S CB 0.765 63.982 63.200 0.028 0.000 1.073 354 S HN 0.502 nan 8.310 nan 0.000 0.553 355 S N -0.603 115.126 115.700 0.050 0.000 2.570 355 S HA 0.548 5.013 4.470 -0.008 0.000 0.286 355 S C -1.761 172.883 174.600 0.072 0.000 1.099 355 S CA -0.640 57.602 58.200 0.071 0.000 0.913 355 S CB 1.147 64.303 63.200 -0.074 0.000 1.085 355 S HN 0.769 nan 8.310 nan 0.000 0.480 356 D N 1.595 122.114 120.400 0.198 0.000 2.804 356 D HA 0.300 4.935 4.640 -0.008 0.000 0.308 356 D C -0.181 176.291 176.300 0.287 0.000 1.371 356 D CA -0.347 53.761 54.000 0.180 0.000 0.823 356 D CB -0.131 40.768 40.800 0.166 0.000 1.126 356 D HN 0.511 nan 8.370 nan 0.000 0.467 357 W N -0.715 120.544 121.300 -0.069 0.000 3.079 357 W HA 0.440 5.095 4.660 -0.009 0.000 0.329 357 W C 0.046 176.451 176.519 -0.190 0.000 1.181 357 W CA -0.690 56.588 57.345 -0.112 0.000 1.160 357 W CB 0.194 29.588 29.460 -0.110 0.000 1.423 357 W HN 0.535 nan 8.180 nan 0.000 0.566 358 G N 1.450 109.892 108.800 -0.597 0.000 2.693 358 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.226 358 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.226 358 G C -1.673 172.785 174.900 -0.736 0.000 1.354 358 G CA 0.162 44.596 45.100 -1.109 0.000 0.873 358 G HN 0.591 nan 8.290 nan 0.000 0.562 359 P HA 0.057 nan 4.420 nan 0.000 0.220 359 P C 2.043 179.138 177.300 -0.341 0.000 1.154 359 P CA 1.739 64.597 63.100 -0.403 0.000 0.830 359 P CB 0.063 31.580 31.700 -0.305 0.000 0.803 360 V N 0.820 120.479 119.914 -0.425 0.000 2.594 360 V HA -0.041 4.074 4.120 -0.008 0.000 0.253 360 V C 1.196 177.211 176.094 -0.131 0.000 1.069 360 V CA 1.146 63.259 62.300 -0.311 0.000 1.082 360 V CB -1.612 30.015 31.823 -0.327 0.000 0.680 360 V HN 0.123 nan 8.190 nan 0.000 0.469 361 A N 0.098 122.761 122.820 -0.262 0.000 2.600 361 A HA 0.348 4.663 4.320 -0.008 0.000 0.244 361 A C 1.632 179.230 177.584 0.024 0.000 1.016 361 A CA 0.995 52.948 52.037 -0.139 0.000 0.778 361 A CB -1.133 17.764 19.000 -0.172 0.000 0.920 361 A HN 1.967 nan 8.150 nan 0.000 0.513 362 G N 1.061 109.866 108.800 0.008 0.000 2.213 362 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.226 362 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.226 362 G C -0.025 174.784 174.900 -0.152 0.000 0.992 362 G CA 0.450 45.511 45.100 -0.065 0.000 0.632 362 G HN 0.939 nan 8.290 nan 0.000 0.511 363 Y N 0.006 120.263 120.300 -0.071 0.000 2.587 363 Y HA 0.718 5.262 4.550 -0.009 0.000 0.337 363 Y C 0.575 176.448 175.900 -0.044 0.000 1.065 363 Y CA -1.477 56.590 58.100 -0.055 0.000 1.126 363 Y CB 1.116 39.533 38.460 -0.070 0.000 1.279 363 Y HN -0.014 nan 8.280 nan 0.000 0.489 364 I N 4.688 125.346 120.570 0.147 0.000 2.268 364 I HA 0.187 4.352 4.170 -0.008 0.000 0.290 364 I C -2.427 173.746 176.117 0.094 0.000 1.125 364 I CA -2.998 58.355 61.300 0.089 0.000 1.236 364 I CB -0.755 37.287 38.000 0.069 0.000 1.469 364 I HN 0.231 nan 8.210 nan 0.000 0.512 365 P HA -0.117 nan 4.420 nan 0.000 0.267 365 P C 0.661 178.022 177.300 0.102 0.000 1.201 365 P CA 0.167 63.299 63.100 0.054 0.000 0.775 365 P CB 0.966 32.666 31.700 0.002 0.000 0.854 366 F N 1.647 121.606 119.950 0.015 0.000 2.335 366 F HA 0.070 4.592 4.527 -0.009 0.000 0.296 366 F C 0.686 176.528 175.800 0.070 0.000 1.091 366 F CA 0.367 58.392 58.000 0.040 0.000 1.399 366 F CB -0.174 38.845 39.000 0.031 0.000 1.067 366 F HN 0.162 nan 8.300 nan 0.000 0.520 367 D N 0.775 121.229 120.400 0.091 0.000 2.352 367 D HA 0.052 4.688 4.640 -0.008 0.000 0.245 367 D C 1.176 177.504 176.300 0.046 0.000 1.224 367 D CA 0.065 54.120 54.000 0.091 0.000 0.879 367 D CB 0.747 41.722 40.800 0.292 0.000 1.057 367 D HN 0.105 nan 8.370 nan 0.000 0.491 368 Q N 2.377 122.166 119.800 -0.018 0.000 2.124 368 Q HA -0.177 4.159 4.340 -0.008 0.000 0.202 368 Q C 0.976 177.042 176.000 0.109 0.000 0.977 368 Q CA 1.113 56.931 55.803 0.025 0.000 0.850 368 Q CB -0.181 28.552 28.738 -0.008 0.000 0.901 368 Q HN 0.648 nan 8.270 nan 0.000 0.429 369 D N -0.208 120.287 120.400 0.159 0.000 2.411 369 D HA -0.094 4.541 4.640 -0.008 0.000 0.226 369 D C 0.524 176.941 176.300 0.194 0.000 0.988 369 D CA 0.365 54.499 54.000 0.224 0.000 0.938 369 D CB -0.025 40.956 40.800 0.302 0.000 0.883 369 D HN 0.133 nan 8.370 nan 0.000 0.525 370 L N 0.087 121.409 121.223 0.165 0.000 3.062 370 L HA 0.245 4.580 4.340 -0.008 0.000 0.255 370 L C 0.131 177.121 176.870 0.200 0.000 1.274 370 L CA -0.355 54.583 54.840 0.163 0.000 1.047 370 L CB -0.006 42.037 42.059 -0.026 0.000 1.402 370 L HN 0.030 nan 8.230 nan 0.000 0.550 371 S N -2.481 113.404 115.700 0.309 0.000 2.811 371 S HA 0.303 4.769 4.470 -0.008 0.000 0.311 371 S C 0.908 175.702 174.600 0.322 0.000 1.152 371 S CA -0.666 57.697 58.200 0.272 0.000 0.864 371 S CB 1.629 64.911 63.200 0.137 0.000 1.226 371 S HN 0.282 nan 8.310 nan 0.000 0.541 372 K N 0.434 120.968 120.400 0.223 0.000 2.127 372 K HA -0.110 4.206 4.320 -0.008 0.000 0.208 372 K C 0.494 177.161 176.600 0.110 0.000 1.047 372 K CA 1.297 57.678 56.287 0.156 0.000 0.927 372 K CB -0.431 32.132 32.500 0.106 0.000 0.716 372 K HN 0.306 nan 8.250 nan 0.000 0.450 373 K N 2.056 122.520 120.400 0.107 0.000 3.192 373 K HA 0.002 4.318 4.320 -0.008 0.000 0.269 373 K C -0.727 175.930 176.600 0.094 0.000 1.270 373 K CA -0.167 56.163 56.287 0.071 0.000 1.249 373 K CB -0.178 32.351 32.500 0.048 0.000 1.528 373 K HN 0.330 nan 8.250 nan 0.000 0.360 374 H N 0.069 119.126 119.070 -0.022 0.000 3.118 374 H HA 0.258 4.809 4.556 -0.008 0.000 0.266 374 H C 1.038 176.325 175.328 -0.068 0.000 1.465 374 H CA 0.924 56.935 56.048 -0.061 0.000 1.460 374 H CB -0.222 29.418 29.762 -0.205 0.000 1.661 374 H HN 0.651 nan 8.280 nan 0.000 0.516 375 G N 3.381 112.043 108.800 -0.230 0.000 3.465 375 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.196 375 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.196 375 G C -0.072 174.764 174.900 -0.106 0.000 1.170 375 G CA -0.517 44.436 45.100 -0.246 0.000 0.887 375 G HN 0.484 nan 8.290 nan 0.000 0.444 376 Q N 2.074 121.835 119.800 -0.065 0.000 2.385 376 Q HA 0.242 4.577 4.340 -0.008 0.000 0.273 376 Q C 1.225 177.213 176.000 -0.021 0.000 1.281 376 Q CA 0.261 56.043 55.803 -0.035 0.000 0.952 376 Q CB 0.572 29.299 28.738 -0.018 0.000 1.419 376 Q HN 0.574 nan 8.270 nan 0.000 0.472 377 Q N 1.911 121.696 119.800 -0.024 0.000 2.631 377 Q HA -0.158 4.177 4.340 -0.008 0.000 0.220 377 Q C 0.005 176.002 176.000 -0.004 0.000 0.978 377 Q CA 0.795 56.591 55.803 -0.011 0.000 0.961 377 Q CB 0.275 29.004 28.738 -0.015 0.000 0.988 377 Q HN 0.602 nan 8.270 nan 0.000 0.567 378 L N -2.515 118.704 121.223 -0.005 0.000 2.966 378 L HA 0.238 4.573 4.340 -0.008 0.000 0.262 378 L C 1.738 178.605 176.870 -0.005 0.000 1.068 378 L CA 0.853 55.690 54.840 -0.004 0.000 1.004 378 L CB -0.221 41.834 42.059 -0.007 0.000 1.629 378 L HN 0.052 nan 8.230 nan 0.000 0.542 379 A N -0.548 122.270 122.820 -0.003 0.000 2.015 379 A HA -0.073 4.242 4.320 -0.008 0.000 0.219 379 A C 1.991 179.576 177.584 0.002 0.000 1.163 379 A CA 2.108 54.144 52.037 -0.002 0.000 0.646 379 A CB -0.478 18.524 19.000 0.003 0.000 0.806 379 A HN 0.176 nan 8.150 nan 0.000 0.448 380 V N -0.798 119.122 119.914 0.010 0.000 2.426 380 V HA -0.072 4.043 4.120 -0.008 0.000 0.242 380 V C 2.303 178.399 176.094 0.004 0.000 1.036 380 V CA 1.707 64.017 62.300 0.017 0.000 1.044 380 V CB -0.633 31.216 31.823 0.044 0.000 0.688 380 V HN 0.583 nan 8.190 nan 0.000 0.462 381 E N 0.754 120.957 120.200 0.006 0.000 2.338 381 E HA -0.173 4.172 4.350 -0.008 0.000 0.197 381 E C 1.931 178.527 176.600 -0.007 0.000 1.007 381 E CA 1.135 57.537 56.400 0.003 0.000 0.849 381 E CB -0.041 29.662 29.700 0.005 0.000 0.774 381 E HN 0.555 nan 8.360 nan 0.000 0.506 382 K N -1.873 118.520 120.400 -0.012 0.000 2.447 382 K HA 0.187 4.503 4.320 -0.008 0.000 0.205 382 K C 1.304 177.888 176.600 -0.026 0.000 1.059 382 K CA 0.460 56.735 56.287 -0.019 0.000 1.065 382 K CB 0.546 33.035 32.500 -0.019 0.000 0.885 382 K HN 0.155 nan 8.250 nan 0.000 0.545 383 G N 0.653 109.438 108.800 -0.025 0.000 2.497 383 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.210 383 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.210 383 G C 1.107 175.973 174.900 -0.056 0.000 1.177 383 G CA 0.031 45.114 45.100 -0.028 0.000 0.822 383 G HN 0.156 nan 8.290 nan 0.000 0.550 384 N N 1.093 119.744 118.700 -0.082 0.000 2.084 384 N HA -0.080 4.655 4.740 -0.008 0.000 0.190 384 N C 2.063 177.504 175.510 -0.115 0.000 1.030 384 N CA 0.509 53.456 53.050 -0.172 0.000 0.849 384 N CB -0.492 37.890 38.487 -0.176 0.000 1.012 384 N HN 0.060 nan 8.380 nan 0.000 0.423 385 L N 1.694 122.883 121.223 -0.058 0.000 2.369 385 L HA -0.197 4.139 4.340 -0.008 0.000 0.220 385 L C 1.894 178.753 176.870 -0.018 0.000 1.119 385 L CA 1.696 56.520 54.840 -0.026 0.000 0.780 385 L CB -0.619 41.428 42.059 -0.019 0.000 0.906 385 L HN 0.133 nan 8.230 nan 0.000 0.442 386 E N -0.241 119.943 120.200 -0.027 0.000 2.057 386 E HA -0.088 4.258 4.350 -0.008 0.000 0.190 386 E C 1.884 178.507 176.600 0.038 0.000 0.969 386 E CA 1.265 57.663 56.400 -0.003 0.000 0.812 386 E CB -0.046 29.652 29.700 -0.003 0.000 0.777 386 E HN 0.527 nan 8.360 nan 0.000 0.455 387 N N 0.270 118.980 118.700 0.016 0.000 2.069 387 N HA -0.174 4.562 4.740 -0.008 0.000 0.191 387 N C 1.644 177.242 175.510 0.148 0.000 1.031 387 N CA 1.258 54.353 53.050 0.075 0.000 0.852 387 N CB -0.059 38.431 38.487 0.004 0.000 1.018 387 N HN 0.045 nan 8.380 nan 0.000 0.423 388 K N 1.276 121.748 120.400 0.119 0.000 2.032 388 K HA -0.260 4.056 4.320 -0.008 0.000 0.218 388 K C 2.023 178.706 176.600 0.139 0.000 1.054 388 K CA 1.413 57.812 56.287 0.188 0.000 0.941 388 K CB -0.242 32.332 32.500 0.123 0.000 0.720 388 K HN 0.195 nan 8.250 nan 0.000 0.449 389 K N 0.974 121.431 120.400 0.094 0.000 2.147 389 K HA -0.107 4.209 4.320 -0.008 0.000 0.205 389 K C 2.102 178.778 176.600 0.126 0.000 1.049 389 K CA 1.501 57.837 56.287 0.082 0.000 0.936 389 K CB 0.041 32.572 32.500 0.050 0.000 0.722 389 K HN 0.015 nan 8.250 nan 0.000 0.446 390 S N 0.973 116.767 115.700 0.156 0.000 2.387 390 S HA -0.163 4.302 4.470 -0.008 0.000 0.230 390 S C 1.806 176.536 174.600 0.218 0.000 1.035 390 S CA 1.539 59.863 58.200 0.207 0.000 1.014 390 S CB -0.218 63.084 63.200 0.169 0.000 0.836 390 S HN 0.327 nan 8.310 nan 0.000 0.466 391 I N 0.417 121.087 120.570 0.168 0.000 2.512 391 I HA -0.059 4.106 4.170 -0.008 0.000 0.247 391 I C 2.369 178.547 176.117 0.101 0.000 1.094 391 I CA 0.784 62.165 61.300 0.135 0.000 1.427 391 I CB -1.168 36.902 38.000 0.116 0.000 1.149 391 I HN 0.131 nan 8.210 nan 0.000 0.438 392 T N 0.958 115.565 114.554 0.089 0.000 2.774 392 T HA -0.263 4.082 4.350 -0.008 0.000 0.264 392 T C 1.513 176.223 174.700 0.016 0.000 1.037 392 T CA 1.913 64.044 62.100 0.052 0.000 1.152 392 T CB -0.298 68.600 68.868 0.050 0.000 0.842 392 T HN 0.465 nan 8.240 nan 0.000 0.483 393 E N -0.215 119.988 120.200 0.004 0.000 2.062 393 E HA 0.056 4.401 4.350 -0.008 0.000 0.196 393 E C 0.523 177.038 176.600 -0.141 0.000 0.949 393 E CA 0.102 56.428 56.400 -0.123 0.000 0.889 393 E CB -0.075 29.470 29.700 -0.259 0.000 0.928 393 E HN 0.546 nan 8.360 nan 0.000 0.476 394 H N 2.387 121.479 119.070 0.036 0.000 3.220 394 H HA 0.070 4.620 4.556 -0.009 0.000 0.225 394 H C -0.811 174.534 175.328 0.029 0.000 1.869 394 H CA -0.306 55.761 56.048 0.031 0.000 1.428 394 H CB -0.845 28.939 29.762 0.036 0.000 1.792 394 H HN 0.106 nan 8.280 nan 0.000 0.595 395 E N -0.033 120.220 120.200 0.088 0.000 2.313 395 E HA 0.424 4.769 4.350 -0.008 0.000 0.276 395 E C 1.333 177.967 176.600 0.056 0.000 1.031 395 E CA -0.313 56.126 56.400 0.065 0.000 0.857 395 E CB 1.133 30.855 29.700 0.036 0.000 1.040 395 E HN 0.453 nan 8.360 nan 0.000 0.408 396 G N 2.417 111.245 108.800 0.046 0.000 2.424 396 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.207 396 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.207 396 G C 1.077 175.999 174.900 0.037 0.000 1.061 396 G CA 0.208 45.329 45.100 0.035 0.000 0.657 396 G HN 0.485 nan 8.290 nan 0.000 0.508 397 E N -0.286 119.948 120.200 0.056 0.000 2.162 397 E HA 0.348 4.693 4.350 -0.008 0.000 0.193 397 E C 0.778 177.399 176.600 0.036 0.000 0.953 397 E CA 0.433 56.858 56.400 0.042 0.000 0.849 397 E CB 0.258 29.987 29.700 0.049 0.000 0.810 397 E HN 0.401 nan 8.360 nan 0.000 0.470 398 I N 0.911 121.517 120.570 0.061 0.000 2.362 398 I HA 0.528 4.694 4.170 -0.008 0.000 0.289 398 I C 0.479 176.634 176.117 0.063 0.000 0.994 398 I CA -0.321 61.013 61.300 0.057 0.000 1.158 398 I CB 0.770 38.812 38.000 0.069 0.000 1.315 398 I HN 0.054 nan 8.210 nan 0.000 0.451 399 G N 6.115 114.943 108.800 0.046 0.000 2.827 399 G HA2 0.723 4.679 3.960 -0.008 0.000 0.296 399 G HA3 0.723 4.679 3.960 -0.008 0.000 0.296 399 G C -1.422 173.493 174.900 0.024 0.000 1.362 399 G CA -0.675 44.442 45.100 0.030 0.000 0.809 399 G HN 0.466 nan 8.290 nan 0.000 0.522 400 K N -0.601 119.782 120.400 -0.029 0.000 2.324 400 K HA 0.757 5.072 4.320 -0.008 0.000 0.253 400 K C -0.446 176.112 176.600 -0.069 0.000 0.932 400 K CA -0.669 55.585 56.287 -0.055 0.000 0.799 400 K CB 2.273 34.647 32.500 -0.210 0.000 1.154 400 K HN 0.837 nan 8.250 nan 0.000 0.425 401 I N -2.145 118.399 120.570 -0.042 0.000 2.934 401 I HA 0.667 4.832 4.170 -0.008 0.000 0.306 401 I C -2.846 173.235 176.117 -0.060 0.000 1.110 401 I CA -2.930 58.341 61.300 -0.048 0.000 1.019 401 I CB 2.741 40.725 38.000 -0.027 0.000 1.227 401 I HN 0.338 nan 8.210 nan 0.000 0.434 402 P HA 0.199 nan 4.420 nan 0.000 0.271 402 P C -0.710 176.524 177.300 -0.110 0.000 1.218 402 P CA -0.265 62.788 63.100 -0.079 0.000 0.780 402 P CB 0.649 32.312 31.700 -0.061 0.000 0.901 403 L N 3.904 125.032 121.223 -0.158 0.000 2.426 403 L HA 0.187 4.522 4.340 -0.008 0.000 0.271 403 L C 0.097 176.846 176.870 -0.200 0.000 1.169 403 L CA 0.904 55.592 54.840 -0.255 0.000 0.836 403 L CB -0.170 41.696 42.059 -0.323 0.000 1.112 403 L HN 0.301 nan 8.230 nan 0.000 0.465 404 K N 5.484 125.753 120.400 -0.217 0.000 2.950 404 K HA 0.280 4.595 4.320 -0.008 0.000 0.199 404 K C -1.438 175.077 176.600 -0.142 0.000 1.144 404 K CA -0.644 55.554 56.287 -0.148 0.000 0.983 404 K CB 0.604 33.049 32.500 -0.092 0.000 1.187 404 K HN 0.326 nan 8.250 nan 0.000 0.595 405 L N 3.235 124.356 121.223 -0.171 0.000 2.534 405 L HA -0.035 4.300 4.340 -0.008 0.000 0.271 405 L C 1.175 177.964 176.870 -0.135 0.000 1.178 405 L CA 0.574 55.340 54.840 -0.123 0.000 0.907 405 L CB -0.280 41.700 42.059 -0.132 0.000 1.164 405 L HN 0.543 nan 8.230 nan 0.000 0.482 406 D N 1.901 122.249 120.400 -0.087 0.000 2.376 406 D HA -0.011 4.625 4.640 -0.008 0.000 0.268 406 D C 0.917 177.096 176.300 -0.202 0.000 1.252 406 D CA 0.076 53.986 54.000 -0.151 0.000 1.041 406 D CB 0.284 41.091 40.800 0.010 0.000 1.109 406 D HN 0.541 nan 8.370 nan 0.000 0.552 407 H N -1.081 117.966 119.070 -0.038 0.000 2.261 407 H HA -0.019 4.532 4.556 -0.008 0.000 0.301 407 H C 1.901 177.205 175.328 -0.041 0.000 1.067 407 H CA 1.154 57.172 56.048 -0.049 0.000 1.297 407 H CB -0.565 29.171 29.762 -0.043 0.000 1.377 407 H HN 0.105 nan 8.280 nan 0.000 0.492 408 L N 0.582 121.875 121.223 0.116 0.000 1.990 408 L HA -0.192 4.143 4.340 -0.008 0.000 0.213 408 L C 2.560 179.442 176.870 0.020 0.000 1.072 408 L CA 1.572 56.441 54.840 0.049 0.000 0.755 408 L CB -1.066 41.015 42.059 0.037 0.000 0.889 408 L HN 0.164 nan 8.230 nan 0.000 0.432 409 R N 0.030 120.541 120.500 0.018 0.000 2.134 409 R HA -0.220 4.115 4.340 -0.008 0.000 0.248 409 R C 2.181 178.474 176.300 -0.012 0.000 1.143 409 R CA 1.755 57.860 56.100 0.009 0.000 0.957 409 R CB -0.813 29.503 30.300 0.026 0.000 0.867 409 R HN 0.262 nan 8.270 nan 0.000 0.441 410 I N 1.155 121.705 120.570 -0.033 0.000 2.076 410 I HA -0.274 3.892 4.170 -0.008 0.000 0.237 410 I C 1.991 178.089 176.117 -0.032 0.000 1.059 410 I CA 1.873 63.143 61.300 -0.050 0.000 1.317 410 I CB -1.041 36.909 38.000 -0.083 0.000 1.037 410 I HN 0.409 nan 8.210 nan 0.000 0.398 411 E N 0.003 120.191 120.200 -0.021 0.000 2.219 411 E HA -0.291 4.055 4.350 -0.008 0.000 0.198 411 E C 1.925 178.519 176.600 -0.009 0.000 0.998 411 E CA 1.331 57.724 56.400 -0.012 0.000 0.818 411 E CB -0.111 29.587 29.700 -0.003 0.000 0.741 411 E HN 0.589 nan 8.360 nan 0.000 0.477 412 E N 1.176 121.370 120.200 -0.009 0.000 2.014 412 E HA -0.127 4.219 4.350 -0.008 0.000 0.190 412 E C 2.030 178.623 176.600 -0.011 0.000 0.980 412 E CA 0.406 56.801 56.400 -0.009 0.000 0.807 412 E CB -0.052 29.643 29.700 -0.007 0.000 0.770 412 E HN 0.165 nan 8.360 nan 0.000 0.451 413 L N 1.047 122.259 121.223 -0.017 0.000 2.661 413 L HA -0.145 4.191 4.340 -0.008 0.000 0.236 413 L C 2.449 179.307 176.870 -0.019 0.000 1.176 413 L CA 0.406 55.232 54.840 -0.024 0.000 0.836 413 L CB -0.724 41.309 42.059 -0.043 0.000 0.960 413 L HN 0.112 nan 8.230 nan 0.000 0.455 414 K N 1.394 121.786 120.400 -0.014 0.000 2.035 414 K HA -0.118 4.197 4.320 -0.008 0.000 0.213 414 K C 1.942 178.543 176.600 0.000 0.000 1.027 414 K CA 1.487 57.770 56.287 -0.006 0.000 0.950 414 K CB -0.321 32.176 32.500 -0.006 0.000 0.790 414 K HN 0.238 nan 8.250 nan 0.000 0.448 415 E N 1.030 121.230 120.200 0.001 0.000 2.396 415 E HA -0.208 4.138 4.350 -0.008 0.000 0.200 415 E C 1.225 177.827 176.600 0.004 0.000 1.023 415 E CA 1.095 57.497 56.400 0.003 0.000 0.857 415 E CB -0.547 29.155 29.700 0.002 0.000 0.775 415 E HN 0.247 nan 8.360 nan 0.000 0.525 416 N N 0.872 119.574 118.700 0.002 0.000 2.424 416 N HA -0.025 4.710 4.740 -0.008 0.000 0.178 416 N C 0.541 176.056 175.510 0.009 0.000 1.060 416 N CA 1.132 54.185 53.050 0.004 0.000 0.901 416 N CB 0.242 38.729 38.487 0.001 0.000 0.979 416 N HN 0.369 nan 8.380 nan 0.000 0.451 417 G N 1.448 110.253 108.800 0.008 0.000 2.291 417 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.271 417 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.271 417 G C 0.576 175.487 174.900 0.018 0.000 1.099 417 G CA 0.004 45.112 45.100 0.015 0.000 0.919 417 G HN 0.288 nan 8.290 nan 0.000 0.496 418 I N -0.470 120.102 120.570 0.004 0.000 3.790 418 I HA 0.324 4.490 4.170 -0.008 0.000 0.305 418 I C 1.506 177.606 176.117 -0.027 0.000 1.253 418 I CA 0.948 62.247 61.300 -0.001 0.000 1.355 418 I CB -0.345 37.638 38.000 -0.028 0.000 1.137 418 I HN 0.573 nan 8.210 nan 0.000 0.435 419 I N -1.553 118.998 120.570 -0.033 0.000 2.969 419 I HA 0.523 4.689 4.170 -0.008 0.000 0.307 419 I C -1.203 174.912 176.117 -0.003 0.000 1.149 419 I CA -0.893 60.384 61.300 -0.038 0.000 1.008 419 I CB 3.267 41.222 38.000 -0.075 0.000 1.232 419 I HN -0.253 nan 8.210 nan 0.000 0.435 420 L N 3.582 124.816 121.223 0.018 0.000 2.415 420 L HA 0.495 4.830 4.340 -0.008 0.000 0.268 420 L C -0.894 176.005 176.870 0.049 0.000 0.984 420 L CA -0.462 54.399 54.840 0.035 0.000 0.853 420 L CB 1.508 43.595 42.059 0.048 0.000 1.215 420 L HN 0.872 nan 8.230 nan 0.000 0.419 421 K N 3.633 124.058 120.400 0.041 0.000 2.349 421 K HA 0.558 4.873 4.320 -0.008 0.000 0.288 421 K C 0.049 176.702 176.600 0.088 0.000 1.058 421 K CA 0.252 56.576 56.287 0.062 0.000 0.953 421 K CB 1.016 33.535 32.500 0.032 0.000 0.997 421 K HN 0.881 nan 8.250 nan 0.000 0.477 422 G N 3.147 112.016 108.800 0.115 0.000 3.187 422 G HA2 0.132 4.087 3.960 -0.008 0.000 0.175 422 G HA3 0.132 4.087 3.960 -0.008 0.000 0.175 422 G C -1.127 173.840 174.900 0.113 0.000 1.112 422 G CA -0.720 44.444 45.100 0.107 0.000 0.821 422 G HN 0.609 nan 8.290 nan 0.000 0.636 423 K N 0.864 121.314 120.400 0.083 0.000 2.611 423 K HA 0.005 4.320 4.320 -0.008 0.000 0.280 423 K C -0.076 176.553 176.600 0.047 0.000 0.964 423 K CA 0.851 57.173 56.287 0.058 0.000 1.029 423 K CB 0.204 32.737 32.500 0.055 0.000 0.862 423 K HN 0.345 nan 8.250 nan 0.000 0.501 424 K N 1.936 122.328 120.400 -0.013 0.000 2.210 424 K HA 0.300 4.615 4.320 -0.008 0.000 0.236 424 K C -0.640 175.936 176.600 -0.040 0.000 1.016 424 K CA -0.828 55.413 56.287 -0.077 0.000 0.913 424 K CB 1.294 33.666 32.500 -0.214 0.000 1.141 424 K HN 0.508 nan 8.250 nan 0.000 0.462 425 E N 0.264 120.432 120.200 -0.053 0.000 2.437 425 E HA 0.486 4.831 4.350 -0.008 0.000 0.280 425 E C -1.832 174.712 176.600 -0.094 0.000 1.044 425 E CA -0.648 55.729 56.400 -0.038 0.000 0.826 425 E CB 1.309 31.016 29.700 0.013 0.000 1.358 425 E HN 0.314 nan 8.360 nan 0.000 0.459 426 I N 2.091 122.592 120.570 -0.114 0.000 2.607 426 I HA 0.442 4.607 4.170 -0.008 0.000 0.290 426 I C -1.310 174.689 176.117 -0.197 0.000 1.129 426 I CA -0.584 60.603 61.300 -0.188 0.000 1.042 426 I CB 1.806 39.720 38.000 -0.144 0.000 1.242 426 I HN 0.484 nan 8.210 nan 0.000 0.421 427 D N 5.200 125.410 120.400 -0.317 0.000 2.934 427 D HA 0.405 5.040 4.640 -0.008 0.000 0.230 427 D C 0.345 176.495 176.300 -0.250 0.000 1.204 427 D CA -0.002 53.850 54.000 -0.246 0.000 0.873 427 D CB 1.694 42.353 40.800 -0.233 0.000 1.645 427 D HN 0.475 nan 8.370 nan 0.000 0.502 428 N N 1.454 120.067 118.700 -0.144 0.000 2.809 428 N HA -0.254 4.482 4.740 -0.008 0.000 0.244 428 N C 1.029 176.468 175.510 -0.120 0.000 1.018 428 N CA 1.762 54.745 53.050 -0.112 0.000 0.917 428 N CB -0.794 37.631 38.487 -0.103 0.000 1.130 428 N HN 0.808 nan 8.380 nan 0.000 0.591 429 G N -0.921 107.788 108.800 -0.151 0.000 2.231 429 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.206 429 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.206 429 G C -0.134 174.670 174.900 -0.160 0.000 0.996 429 G CA 0.328 45.351 45.100 -0.129 0.000 0.645 429 G HN 0.424 nan 8.290 nan 0.000 0.498 430 K N 0.892 121.145 120.400 -0.244 0.000 2.110 430 K HA 0.537 4.853 4.320 -0.008 0.000 0.263 430 K C 0.087 176.457 176.600 -0.383 0.000 0.975 430 K CA -0.575 55.546 56.287 -0.277 0.000 0.895 430 K CB 1.413 33.734 32.500 -0.297 0.000 1.060 430 K HN 0.086 nan 8.250 nan 0.000 0.448 431 K N 1.733 122.000 120.400 -0.222 0.000 2.185 431 K HA 0.249 4.564 4.320 -0.008 0.000 0.271 431 K C -0.787 175.818 176.600 0.007 0.000 1.013 431 K CA -0.189 56.000 56.287 -0.164 0.000 0.943 431 K CB 0.697 33.139 32.500 -0.097 0.000 0.998 431 K HN 0.525 nan 8.250 nan 0.000 0.468 432 Y N 1.863 122.088 120.300 -0.125 0.000 2.315 432 Y HA 0.166 4.712 4.550 -0.008 0.000 0.324 432 Y C -0.920 174.943 175.900 -0.061 0.000 1.062 432 Y CA -1.272 56.782 58.100 -0.076 0.000 1.159 432 Y CB 1.236 39.591 38.460 -0.174 0.000 1.145 432 Y HN 0.484 nan 8.280 nan 0.000 0.442 433 Y N 3.271 123.620 120.300 0.083 0.000 2.319 433 Y HA 0.125 4.670 4.550 -0.008 0.000 0.328 433 Y C 0.115 176.029 175.900 0.023 0.000 1.133 433 Y CA -0.469 57.656 58.100 0.042 0.000 1.265 433 Y CB 0.662 39.136 38.460 0.023 0.000 1.218 433 Y HN 0.362 nan 8.280 nan 0.000 0.508 434 L N 5.304 126.635 121.223 0.181 0.000 2.305 434 L HA 0.348 4.684 4.340 -0.008 0.000 0.281 434 L C -0.858 176.108 176.870 0.160 0.000 1.085 434 L CA -0.284 54.647 54.840 0.152 0.000 0.813 434 L CB 0.496 42.644 42.059 0.150 0.000 1.157 434 L HN 0.623 nan 8.230 nan 0.000 0.436 435 L N 4.516 125.843 121.223 0.173 0.000 2.280 435 L HA 0.348 4.684 4.340 -0.008 0.000 0.287 435 L C -0.223 176.767 176.870 0.199 0.000 1.023 435 L CA -0.553 54.375 54.840 0.147 0.000 0.819 435 L CB 1.842 43.966 42.059 0.108 0.000 1.212 435 L HN 0.575 nan 8.230 nan 0.000 0.420 436 E N 2.335 122.622 120.200 0.145 0.000 2.191 436 E HA 0.470 4.815 4.350 -0.008 0.000 0.278 436 E C -1.025 175.644 176.600 0.115 0.000 0.972 436 E CA -0.170 56.327 56.400 0.162 0.000 0.804 436 E CB 1.756 31.535 29.700 0.132 0.000 1.110 436 E HN 0.383 nan 8.360 nan 0.000 0.394 437 S N 3.567 119.366 115.700 0.165 0.000 2.677 437 S HA 0.245 4.711 4.470 -0.008 0.000 0.283 437 S C -0.398 174.322 174.600 0.199 0.000 1.159 437 S CA -0.777 57.507 58.200 0.139 0.000 1.001 437 S CB 0.491 63.725 63.200 0.056 0.000 1.032 437 S HN 0.714 nan 8.310 nan 0.000 0.487 438 N N 4.197 122.983 118.700 0.143 0.000 2.780 438 N HA -0.056 4.679 4.740 -0.008 0.000 0.250 438 N C 0.285 175.861 175.510 0.110 0.000 1.409 438 N CA -0.020 53.101 53.050 0.117 0.000 0.965 438 N CB -0.144 38.388 38.487 0.076 0.000 1.314 438 N HN 0.541 nan 8.380 nan 0.000 0.526 439 N N 0.744 119.550 118.700 0.177 0.000 2.434 439 N HA 0.012 4.747 4.740 -0.008 0.000 0.266 439 N C -0.102 175.503 175.510 0.159 0.000 1.223 439 N CA -0.042 53.079 53.050 0.118 0.000 0.972 439 N CB 0.951 39.554 38.487 0.193 0.000 1.207 439 N HN 0.347 nan 8.380 nan 0.000 0.525 440 Q N 0.296 120.181 119.800 0.142 0.000 2.155 440 Q HA 0.338 4.673 4.340 -0.008 0.000 0.273 440 Q C -0.310 175.778 176.000 0.147 0.000 0.857 440 Q CA -0.350 55.528 55.803 0.124 0.000 1.116 440 Q CB 0.459 29.240 28.738 0.072 0.000 1.209 440 Q HN 0.303 nan 8.270 nan 0.000 0.460 441 V N -1.437 118.627 119.914 0.250 0.000 3.188 441 V HA 0.211 4.326 4.120 -0.008 0.000 0.258 441 V C -0.605 175.575 176.094 0.143 0.000 1.702 441 V CA 0.016 62.454 62.300 0.230 0.000 1.020 441 V CB 0.416 32.493 31.823 0.423 0.000 0.884 441 V HN 0.346 nan 8.190 nan 0.000 0.399 442 Y N 0.559 120.908 120.300 0.081 0.000 2.425 442 Y HA 0.659 5.204 4.550 -0.008 0.000 0.344 442 Y C 0.062 175.916 175.900 -0.075 0.000 0.969 442 Y CA -0.659 57.393 58.100 -0.080 0.000 1.052 442 Y CB 2.013 40.455 38.460 -0.029 0.000 1.215 442 Y HN 0.053 nan 8.280 nan 0.000 0.451 443 E N 2.938 123.023 120.200 -0.192 0.000 2.183 443 E HA 0.483 4.828 4.350 -0.008 0.000 0.271 443 E C -1.564 174.979 176.600 -0.096 0.000 0.919 443 E CA -0.719 55.683 56.400 0.004 0.000 0.781 443 E CB 1.706 31.357 29.700 -0.081 0.000 1.140 443 E HN 0.348 nan 8.360 nan 0.000 0.402 444 F N 1.339 121.494 119.950 0.341 0.000 2.561 444 F HA 0.554 5.076 4.527 -0.009 0.000 0.321 444 F C 0.063 176.110 175.800 0.412 0.000 1.065 444 F CA -1.015 57.230 58.000 0.408 0.000 0.934 444 F CB 1.541 40.660 39.000 0.197 0.000 1.215 444 F HN 0.329 nan 8.300 nan 0.000 0.471 445 R N 2.346 123.110 120.500 0.439 0.000 2.522 445 R HA 0.639 4.974 4.340 -0.008 0.000 0.273 445 R C -1.959 174.243 176.300 -0.163 0.000 1.133 445 R CA -0.654 55.457 56.100 0.019 0.000 0.969 445 R CB 1.738 31.771 30.300 -0.445 0.000 1.235 445 R HN 0.844 nan 8.270 nan 0.000 0.433 446 I N 1.595 122.087 120.570 -0.130 0.000 2.934 446 I HA 0.354 4.519 4.170 -0.008 0.000 0.315 446 I C 0.057 176.020 176.117 -0.257 0.000 0.997 446 I CA -0.372 60.828 61.300 -0.165 0.000 1.184 446 I CB 2.116 40.059 38.000 -0.095 0.000 1.400 446 I HN 0.912 nan 8.210 nan 0.000 0.549 447 S N 1.564 117.166 115.700 -0.164 0.000 2.414 447 S HA 0.197 4.662 4.470 -0.008 0.000 0.267 447 S C 0.339 175.056 174.600 0.195 0.000 1.165 447 S CA 0.171 58.390 58.200 0.031 0.000 1.028 447 S CB 1.061 64.324 63.200 0.105 0.000 1.154 447 S HN 0.873 nan 8.310 nan 0.000 0.472 448 D N -1.340 119.198 120.400 0.230 0.000 2.412 448 D HA 0.126 4.761 4.640 -0.008 0.000 0.298 448 D C 1.491 177.860 176.300 0.114 0.000 1.136 448 D CA 0.189 54.315 54.000 0.210 0.000 0.988 448 D CB -0.309 40.649 40.800 0.264 0.000 1.712 448 D HN 0.585 nan 8.370 nan 0.000 0.503 449 E N 0.710 120.968 120.200 0.097 0.000 1.996 449 E HA -0.127 4.219 4.350 -0.008 0.000 0.197 449 E C 0.339 176.963 176.600 0.039 0.000 1.002 449 E CA 0.768 57.203 56.400 0.058 0.000 0.840 449 E CB -0.049 29.679 29.700 0.046 0.000 0.786 449 E HN 0.221 nan 8.360 nan 0.000 0.469 450 N N 1.274 119.993 118.700 0.032 0.000 2.419 450 N HA 0.049 4.784 4.740 -0.008 0.000 0.277 450 N C -1.143 174.359 175.510 -0.014 0.000 1.006 450 N CA -0.300 52.752 53.050 0.004 0.000 0.923 450 N CB 0.905 39.394 38.487 0.003 0.000 1.140 450 N HN 0.020 nan 8.380 nan 0.000 0.488 451 N N 1.107 119.772 118.700 -0.058 0.000 2.747 451 N HA -0.042 4.693 4.740 -0.008 0.000 0.252 451 N C -0.065 175.385 175.510 -0.101 0.000 1.352 451 N CA 0.224 53.216 53.050 -0.096 0.000 0.960 451 N CB -0.162 38.222 38.487 -0.172 0.000 1.303 451 N HN 0.635 nan 8.380 nan 0.000 0.518 452 E N -0.399 119.756 120.200 -0.076 0.000 2.451 452 E HA 0.204 4.549 4.350 -0.008 0.000 0.256 452 E C -0.259 176.267 176.600 -0.123 0.000 1.294 452 E CA 0.106 56.451 56.400 -0.091 0.000 1.005 452 E CB 0.743 30.407 29.700 -0.060 0.000 0.990 452 E HN -0.063 nan 8.360 nan 0.000 0.505 453 V N 0.425 120.272 119.914 -0.111 0.000 3.049 453 V HA 0.317 4.432 4.120 -0.008 0.000 0.309 453 V C -0.895 175.192 176.094 -0.011 0.000 1.148 453 V CA -0.729 61.520 62.300 -0.084 0.000 0.990 453 V CB 2.177 33.952 31.823 -0.079 0.000 1.039 453 V HN 0.618 nan 8.190 nan 0.000 0.430 454 Q N 1.665 121.523 119.800 0.096 0.000 2.418 454 Q HA 0.623 4.958 4.340 -0.008 0.000 0.282 454 Q C -1.869 174.462 176.000 0.551 0.000 1.044 454 Q CA -0.777 55.203 55.803 0.295 0.000 0.813 454 Q CB 3.303 32.184 28.738 0.238 0.000 1.428 454 Q HN 0.864 nan 8.270 nan 0.000 0.402 455 Y N -1.261 119.163 120.300 0.207 0.000 2.669 455 Y HA 0.864 5.409 4.550 -0.008 0.000 0.335 455 Y C -1.270 174.591 175.900 -0.065 0.000 1.116 455 Y CA -1.294 56.756 58.100 -0.084 0.000 1.081 455 Y CB 1.909 40.195 38.460 -0.289 0.000 1.297 455 Y HN 0.649 nan 8.280 nan 0.000 0.484 456 K N -0.952 119.188 120.400 -0.433 0.000 2.660 456 K HA 0.348 4.664 4.320 -0.008 0.000 0.285 456 K C -1.595 174.523 176.600 -0.803 0.000 0.997 456 K CA -0.776 55.218 56.287 -0.489 0.000 0.861 456 K CB 1.411 33.452 32.500 -0.765 0.000 1.469 456 K HN 0.813 nan 8.250 nan 0.000 0.395 457 T N -0.309 113.638 114.554 -1.012 0.000 2.907 457 T HA 0.264 4.609 4.350 -0.008 0.000 0.298 457 T C -0.067 174.299 174.700 -0.556 0.000 1.017 457 T CA -0.702 60.851 62.100 -0.912 0.000 1.118 457 T CB 0.537 68.866 68.868 -0.899 0.000 0.948 457 T HN 0.522 nan 8.240 nan 0.000 0.531 458 K N 2.058 122.217 120.400 -0.402 0.000 2.276 458 K HA 0.057 4.372 4.320 -0.008 0.000 0.259 458 K C 1.188 177.661 176.600 -0.211 0.000 1.001 458 K CA -0.250 55.883 56.287 -0.257 0.000 0.927 458 K CB 0.448 32.860 32.500 -0.146 0.000 0.969 458 K HN 0.705 nan 8.250 nan 0.000 0.490 459 E N 0.327 120.436 120.200 -0.153 0.000 2.510 459 E HA -0.092 4.253 4.350 -0.008 0.000 0.202 459 E C 0.504 177.049 176.600 -0.092 0.000 1.072 459 E CA 0.319 56.651 56.400 -0.114 0.000 0.883 459 E CB 0.010 29.666 29.700 -0.073 0.000 0.818 459 E HN 0.705 nan 8.360 nan 0.000 0.548 460 G N 0.808 109.551 108.800 -0.096 0.000 4.831 460 G HA2 0.287 4.242 3.960 -0.008 0.000 0.231 460 G HA3 0.287 4.242 3.960 -0.008 0.000 0.231 460 G C -0.626 174.227 174.900 -0.078 0.000 1.006 460 G CA -0.428 44.629 45.100 -0.073 0.000 0.792 460 G HN -0.120 nan 8.290 nan 0.000 0.546 461 K N -0.056 120.276 120.400 -0.113 0.000 2.736 461 K HA 0.588 4.903 4.320 -0.008 0.000 0.290 461 K C -1.826 174.674 176.600 -0.167 0.000 1.033 461 K CA -0.612 55.607 56.287 -0.114 0.000 0.852 461 K CB 1.546 33.990 32.500 -0.093 0.000 1.494 461 K HN 0.140 nan 8.250 nan 0.000 0.378 462 I N -0.276 120.210 120.570 -0.141 0.000 3.239 462 I HA 0.591 4.756 4.170 -0.008 0.000 0.314 462 I C -0.846 175.190 176.117 -0.135 0.000 1.126 462 I CA -0.704 60.495 61.300 -0.168 0.000 0.973 462 I CB 2.511 40.444 38.000 -0.112 0.000 1.252 462 I HN 0.554 nan 8.210 nan 0.000 0.463 463 T N 2.562 117.037 114.554 -0.131 0.000 2.837 463 T HA 0.185 4.530 4.350 -0.008 0.000 0.285 463 T C 1.237 175.943 174.700 0.009 0.000 0.984 463 T CA -0.356 61.732 62.100 -0.019 0.000 1.049 463 T CB 1.626 70.480 68.868 -0.024 0.000 0.947 463 T HN 0.517 nan 8.240 nan 0.000 0.472 464 V N 2.400 122.338 119.914 0.040 0.000 2.527 464 V HA -0.162 3.954 4.120 -0.008 0.000 0.255 464 V C 1.760 177.860 176.094 0.010 0.000 1.081 464 V CA 1.722 64.027 62.300 0.008 0.000 1.092 464 V CB -0.993 30.827 31.823 -0.004 0.000 0.673 464 V HN 0.695 nan 8.190 nan 0.000 0.470 465 L N 1.327 122.568 121.223 0.031 0.000 2.341 465 L HA 0.484 4.819 4.340 -0.008 0.000 0.214 465 L C 1.899 178.776 176.870 0.012 0.000 1.115 465 L CA 1.497 56.353 54.840 0.027 0.000 0.820 465 L CB -0.691 41.398 42.059 0.051 0.000 0.944 465 L HN 0.710 nan 8.230 nan 0.000 0.452 466 G N -0.638 108.160 108.800 -0.003 0.000 2.186 466 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.130 466 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.130 466 G C -0.064 174.816 174.900 -0.033 0.000 1.031 466 G CA -0.507 44.580 45.100 -0.022 0.000 0.697 466 G HN 0.317 nan 8.290 nan 0.000 0.494 467 E N -0.313 119.856 120.200 -0.052 0.000 2.249 467 E HA 0.750 5.095 4.350 -0.008 0.000 0.263 467 E C -0.247 176.215 176.600 -0.230 0.000 0.950 467 E CA -0.984 55.372 56.400 -0.075 0.000 0.827 467 E CB 2.174 31.884 29.700 0.016 0.000 1.220 467 E HN 0.179 nan 8.360 nan 0.000 0.411 468 K N 1.915 122.164 120.400 -0.252 0.000 2.565 468 K HA 0.386 4.702 4.320 -0.008 0.000 0.251 468 K C -1.917 174.508 176.600 -0.292 0.000 0.956 468 K CA -0.521 55.523 56.287 -0.405 0.000 0.809 468 K CB 0.879 33.231 32.500 -0.247 0.000 1.267 468 K HN 0.477 nan 8.250 nan 0.000 0.438 469 F N -0.032 119.751 119.950 -0.278 0.000 2.711 469 F HA 0.556 5.078 4.527 -0.009 0.000 0.313 469 F C -0.901 174.705 175.800 -0.323 0.000 1.141 469 F CA -1.256 56.589 58.000 -0.259 0.000 0.941 469 F CB 0.531 39.386 39.000 -0.243 0.000 1.349 469 F HN 0.287 nan 8.300 nan 0.000 0.464 470 N N -0.687 118.079 118.700 0.110 0.000 2.448 470 N HA 0.190 4.925 4.740 -0.008 0.000 0.274 470 N C -1.105 174.411 175.510 0.009 0.000 1.239 470 N CA -0.390 52.638 53.050 -0.037 0.000 0.982 470 N CB 0.412 38.912 38.487 0.021 0.000 1.199 470 N HN 0.740 nan 8.380 nan 0.000 0.576 471 W N 1.262 122.586 121.300 0.041 0.000 2.513 471 W HA -0.051 4.604 4.660 -0.008 0.000 0.339 471 W C 0.954 177.464 176.519 -0.016 0.000 1.257 471 W CA 0.273 57.635 57.345 0.028 0.000 1.280 471 W CB -0.045 29.453 29.460 0.062 0.000 1.214 471 W HN 0.132 nan 8.180 nan 0.000 0.567 472 R N 2.087 122.709 120.500 0.203 0.000 2.888 472 R HA 0.379 4.714 4.340 -0.008 0.000 0.264 472 R C -0.830 175.597 176.300 0.211 0.000 1.045 472 R CA -1.512 54.639 56.100 0.085 0.000 0.962 472 R CB 1.101 31.294 30.300 -0.177 0.000 1.210 472 R HN 0.272 nan 8.270 nan 0.000 0.479 473 N N 0.530 119.303 118.700 0.121 0.000 2.479 473 N HA 0.277 5.012 4.740 -0.008 0.000 0.285 473 N C -0.542 175.005 175.510 0.062 0.000 1.075 473 N CA -0.359 52.739 53.050 0.079 0.000 0.967 473 N CB 0.757 39.253 38.487 0.016 0.000 1.137 473 N HN 0.366 nan 8.380 nan 0.000 0.472 474 I N 1.649 122.199 120.570 -0.033 0.000 2.517 474 I HA -0.028 4.138 4.170 -0.008 0.000 0.285 474 I C 0.204 176.243 176.117 -0.131 0.000 1.106 474 I CA 0.194 61.372 61.300 -0.204 0.000 1.402 474 I CB 0.260 38.098 38.000 -0.270 0.000 1.399 474 I HN 0.395 nan 8.210 nan 0.000 0.535 475 E N 5.673 125.829 120.200 -0.075 0.000 2.175 475 E HA 0.405 4.750 4.350 -0.008 0.000 0.278 475 E C -0.588 176.024 176.600 0.021 0.000 0.969 475 E CA -0.584 55.797 56.400 -0.032 0.000 0.796 475 E CB 1.911 31.589 29.700 -0.038 0.000 1.104 475 E HN 0.432 nan 8.360 nan 0.000 0.395 476 V N -0.333 119.580 119.914 -0.001 0.000 3.093 476 V HA 0.541 4.656 4.120 -0.008 0.000 0.320 476 V C -0.041 176.114 176.094 0.101 0.000 1.093 476 V CA -1.189 61.144 62.300 0.054 0.000 1.016 476 V CB 1.478 33.320 31.823 0.031 0.000 1.096 476 V HN 0.531 nan 8.190 nan 0.000 0.452 477 M N 1.861 121.538 119.600 0.129 0.000 2.288 477 M HA 0.766 5.241 4.480 -0.008 0.000 0.334 477 M C -0.075 176.277 176.300 0.086 0.000 1.150 477 M CA -0.148 55.223 55.300 0.118 0.000 1.118 477 M CB 1.063 33.733 32.600 0.117 0.000 1.501 477 M HN 1.166 nan 8.290 nan 0.000 0.462 478 A N 2.420 125.277 122.820 0.062 0.000 2.456 478 A HA 0.533 4.849 4.320 -0.008 0.000 0.288 478 A C -0.367 177.233 177.584 0.027 0.000 1.042 478 A CA -0.993 51.069 52.037 0.042 0.000 0.738 478 A CB 1.177 20.198 19.000 0.034 0.000 1.266 478 A HN 0.837 nan 8.150 nan 0.000 0.407 479 K N 1.501 121.910 120.400 0.015 0.000 2.318 479 K HA 0.355 4.670 4.320 -0.008 0.000 0.243 479 K C 0.009 176.611 176.600 0.004 0.000 1.047 479 K CA -0.568 55.722 56.287 0.005 0.000 0.937 479 K CB 0.602 33.096 32.500 -0.010 0.000 1.225 479 K HN 0.588 nan 8.250 nan 0.000 0.506 480 N N 0.186 118.887 118.700 0.002 0.000 2.437 480 N HA 0.200 4.935 4.740 -0.008 0.000 0.259 480 N C -1.618 173.889 175.510 -0.005 0.000 0.983 480 N CA -0.732 52.319 53.050 0.001 0.000 0.937 480 N CB 1.113 39.605 38.487 0.007 0.000 1.122 480 N HN 0.302 nan 8.380 nan 0.000 0.499 481 V N 3.932 123.839 119.914 -0.012 0.000 2.326 481 V HA 0.215 4.330 4.120 -0.008 0.000 0.281 481 V C -0.230 175.851 176.094 -0.020 0.000 1.015 481 V CA -0.651 61.637 62.300 -0.020 0.000 0.823 481 V CB 1.022 32.822 31.823 -0.039 0.000 1.009 481 V HN 0.776 nan 8.190 nan 0.000 0.436 482 E N 3.516 123.708 120.200 -0.013 0.000 2.210 482 E HA -0.243 4.102 4.350 -0.008 0.000 0.201 482 E C 1.226 177.820 176.600 -0.010 0.000 1.339 482 E CA 0.946 57.340 56.400 -0.010 0.000 0.699 482 E CB -1.241 28.449 29.700 -0.017 0.000 1.126 482 E HN 1.567 nan 8.360 nan 0.000 0.355 483 G N -0.930 107.867 108.800 -0.006 0.000 2.283 483 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.280 483 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.280 483 G C 0.235 175.131 174.900 -0.008 0.000 1.029 483 G CA 0.459 45.556 45.100 -0.005 0.000 0.840 483 G HN 0.692 nan 8.290 nan 0.000 0.505 484 V N -1.186 118.721 119.914 -0.011 0.000 2.577 484 V HA 0.468 4.583 4.120 -0.008 0.000 0.294 484 V C 0.186 176.273 176.094 -0.012 0.000 1.052 484 V CA -1.335 60.957 62.300 -0.013 0.000 0.891 484 V CB 1.742 33.553 31.823 -0.019 0.000 1.017 484 V HN 0.160 nan 8.190 nan 0.000 0.436 485 L N 4.886 126.104 121.223 -0.008 0.000 2.704 485 L HA 0.196 4.531 4.340 -0.008 0.000 0.279 485 L C 0.723 177.593 176.870 -0.001 0.000 1.147 485 L CA 0.997 55.835 54.840 -0.003 0.000 0.994 485 L CB -0.621 41.436 42.059 -0.003 0.000 1.332 485 L HN 0.585 nan 8.230 nan 0.000 0.471 486 K N 5.861 126.259 120.400 -0.002 0.000 2.118 486 K HA 0.429 4.744 4.320 -0.008 0.000 0.267 486 K C -2.180 174.436 176.600 0.027 0.000 0.991 486 K CA -1.676 54.612 56.287 0.003 0.000 0.916 486 K CB 0.900 33.388 32.500 -0.021 0.000 1.041 486 K HN 0.258 nan 8.250 nan 0.000 0.455 487 P HA 0.090 nan 4.420 nan 0.000 0.272 487 P C -0.839 176.505 177.300 0.074 0.000 1.240 487 P CA -0.088 63.081 63.100 0.116 0.000 0.791 487 P CB 0.727 32.579 31.700 0.255 0.000 0.978 488 L N 0.497 121.768 121.223 0.081 0.000 2.329 488 L HA 0.556 4.891 4.340 -0.008 0.000 0.279 488 L C 0.862 177.703 176.870 -0.049 0.000 1.014 488 L CA -0.304 54.543 54.840 0.011 0.000 0.814 488 L CB 1.995 44.064 42.059 0.018 0.000 1.257 488 L HN 0.427 nan 8.230 nan 0.000 0.424 489 T N 1.256 115.744 114.554 -0.109 0.000 2.831 489 T HA 0.715 5.060 4.350 -0.008 0.000 0.287 489 T C -0.350 174.291 174.700 -0.098 0.000 1.070 489 T CA -0.177 61.830 62.100 -0.155 0.000 1.010 489 T CB 1.663 70.376 68.868 -0.258 0.000 1.264 489 T HN 0.671 nan 8.240 nan 0.000 0.532 490 A N 2.079 124.852 122.820 -0.080 0.000 2.547 490 A HA 0.437 4.752 4.320 -0.008 0.000 0.233 490 A C 0.230 177.768 177.584 -0.076 0.000 1.067 490 A CA 0.214 52.226 52.037 -0.042 0.000 0.763 490 A CB -0.373 18.624 19.000 -0.005 0.000 1.007 490 A HN 0.866 nan 8.150 nan 0.000 0.506 491 D N -0.754 119.619 120.400 -0.045 0.000 2.449 491 D HA 0.408 5.043 4.640 -0.008 0.000 0.250 491 D C -1.171 175.163 176.300 0.056 0.000 1.050 491 D CA -0.574 53.360 54.000 -0.110 0.000 1.024 491 D CB 0.215 40.950 40.800 -0.108 0.000 1.218 491 D HN 0.310 nan 8.370 nan 0.000 0.566 492 Y N 0.231 120.523 120.300 -0.013 0.000 2.452 492 Y HA 0.245 4.790 4.550 -0.008 0.000 0.348 492 Y C -0.002 175.964 175.900 0.110 0.000 0.985 492 Y CA -0.660 57.500 58.100 0.099 0.000 1.214 492 Y CB 0.228 38.800 38.460 0.186 0.000 1.136 492 Y HN 0.107 nan 8.280 nan 0.000 0.523 493 D N 4.518 125.114 120.400 0.326 0.000 2.359 493 D HA 0.218 4.854 4.640 -0.008 0.000 0.230 493 D C -0.030 176.394 176.300 0.205 0.000 1.118 493 D CA -0.252 53.910 54.000 0.269 0.000 0.844 493 D CB 1.265 42.233 40.800 0.281 0.000 1.059 493 D HN 0.444 nan 8.370 nan 0.000 0.493 494 L N 2.728 123.978 121.223 0.044 0.000 2.462 494 L HA 0.020 4.356 4.340 -0.008 0.000 0.272 494 L C 1.404 178.264 176.870 -0.017 0.000 1.166 494 L CA -0.255 54.485 54.840 -0.167 0.000 0.880 494 L CB 0.445 42.330 42.059 -0.290 0.000 1.142 494 L HN 0.427 nan 8.230 nan 0.000 0.473 495 F N 3.829 123.724 119.950 -0.090 0.000 2.456 495 F HA 0.272 4.796 4.527 -0.006 0.000 0.298 495 F C 0.894 176.658 175.800 -0.061 0.000 1.104 495 F CA 0.624 58.622 58.000 -0.004 0.000 1.435 495 F CB 0.335 39.382 39.000 0.077 0.000 1.078 495 F HN 0.536 nan 8.300 nan 0.000 0.546 496 A N -0.303 122.525 122.820 0.013 0.000 2.517 496 A HA 0.506 4.821 4.320 -0.008 0.000 0.296 496 A C -2.033 175.541 177.584 -0.016 0.000 0.983 496 A CA -0.768 51.203 52.037 -0.110 0.000 0.634 496 A CB 0.088 19.074 19.000 -0.023 0.000 1.341 496 A HN 0.078 nan 8.150 nan 0.000 0.438 497 L N 0.633 121.863 121.223 0.010 0.000 2.376 497 L HA 0.723 5.059 4.340 -0.008 0.000 0.275 497 L C 0.154 177.237 176.870 0.355 0.000 0.987 497 L CA -0.623 54.334 54.840 0.196 0.000 0.828 497 L CB 2.030 44.237 42.059 0.246 0.000 1.249 497 L HN 1.106 nan 8.230 nan 0.000 0.409 498 A N 5.842 128.865 122.820 0.340 0.000 2.277 498 A HA 0.767 5.083 4.320 -0.008 0.000 0.318 498 A C -2.636 175.158 177.584 0.350 0.000 1.339 498 A CA -1.402 50.840 52.037 0.341 0.000 0.875 498 A CB 0.505 19.662 19.000 0.262 0.000 1.158 498 A HN 0.304 nan 8.150 nan 0.000 0.514 499 P HA 0.236 nan 4.420 nan 0.000 0.290 499 P C 0.098 177.375 177.300 -0.039 0.000 1.275 499 P CA -0.304 62.776 63.100 -0.033 0.000 0.841 499 P CB 1.739 33.106 31.700 -0.556 0.000 1.042 500 S N 2.728 118.334 115.700 -0.155 0.000 2.546 500 S HA -0.010 4.455 4.470 -0.008 0.000 0.290 500 S C 1.569 175.963 174.600 -0.344 0.000 1.290 500 S CA -0.469 57.422 58.200 -0.516 0.000 1.069 500 S CB -0.593 62.340 63.200 -0.444 0.000 0.846 500 S HN 0.491 nan 8.310 nan 0.000 0.495 501 L N 4.138 125.165 121.223 -0.327 0.000 2.263 501 L HA -0.146 4.189 4.340 -0.008 0.000 0.216 501 L C 2.366 179.120 176.870 -0.194 0.000 1.111 501 L CA 2.016 56.740 54.840 -0.193 0.000 0.773 501 L CB -0.846 41.136 42.059 -0.129 0.000 0.906 501 L HN 1.005 nan 8.230 nan 0.000 0.439 502 T N -4.667 109.752 114.554 -0.225 0.000 3.009 502 T HA -0.139 4.206 4.350 -0.008 0.000 0.258 502 T C 1.549 176.122 174.700 -0.211 0.000 1.063 502 T CA 0.639 62.616 62.100 -0.205 0.000 1.139 502 T CB -0.051 68.706 68.868 -0.186 0.000 0.890 502 T HN 0.168 nan 8.240 nan 0.000 0.471 503 E N 1.175 121.246 120.200 -0.215 0.000 2.219 503 E HA -0.108 4.237 4.350 -0.008 0.000 0.198 503 E C 1.595 178.060 176.600 -0.225 0.000 0.998 503 E CA 0.823 57.104 56.400 -0.198 0.000 0.818 503 E CB -0.607 28.977 29.700 -0.194 0.000 0.741 503 E HN 0.482 nan 8.360 nan 0.000 0.477 504 I N 0.542 120.958 120.570 -0.256 0.000 2.353 504 I HA -0.150 4.016 4.170 -0.008 0.000 0.248 504 I C 2.139 178.139 176.117 -0.196 0.000 1.119 504 I CA 1.050 62.209 61.300 -0.236 0.000 1.417 504 I CB -0.520 37.355 38.000 -0.207 0.000 1.078 504 I HN 0.036 nan 8.210 nan 0.000 0.421 505 K N 1.841 122.100 120.400 -0.235 0.000 2.063 505 K HA -0.168 4.147 4.320 -0.008 0.000 0.208 505 K C 1.419 177.831 176.600 -0.313 0.000 1.048 505 K CA 1.665 57.748 56.287 -0.340 0.000 0.928 505 K CB -0.318 31.921 32.500 -0.435 0.000 0.713 505 K HN 0.161 nan 8.250 nan 0.000 0.442 506 K N 0.222 120.477 120.400 -0.241 0.000 2.878 506 K HA -0.057 4.258 4.320 -0.008 0.000 0.242 506 K C 0.977 177.478 176.600 -0.166 0.000 0.985 506 K CA 0.282 56.457 56.287 -0.187 0.000 1.168 506 K CB 0.081 32.495 32.500 -0.143 0.000 0.993 506 K HN 0.211 nan 8.250 nan 0.000 0.476 507 Q N -0.041 119.631 119.800 -0.213 0.000 2.360 507 Q HA 0.221 4.556 4.340 -0.008 0.000 0.261 507 Q C -0.253 175.478 176.000 -0.448 0.000 0.802 507 Q CA 0.056 55.735 55.803 -0.206 0.000 0.983 507 Q CB 0.861 29.533 28.738 -0.109 0.000 1.211 507 Q HN 0.212 nan 8.270 nan 0.000 0.523 508 I N 4.328 124.579 120.570 -0.531 0.000 2.416 508 I HA 0.242 4.407 4.170 -0.008 0.000 0.288 508 I C -1.974 173.921 176.117 -0.369 0.000 1.051 508 I CA -2.053 58.788 61.300 -0.766 0.000 1.375 508 I CB 0.899 38.703 38.000 -0.327 0.000 1.407 508 I HN 0.100 nan 8.210 nan 0.000 0.516 509 P HA -0.031 nan 4.420 nan 0.000 0.265 509 P C 0.206 177.499 177.300 -0.012 0.000 1.222 509 P CA -0.173 62.867 63.100 -0.100 0.000 0.767 509 P CB 0.886 32.565 31.700 -0.035 0.000 0.801 510 Q N 3.049 122.843 119.800 -0.009 0.000 2.388 510 Q HA -0.221 4.114 4.340 -0.008 0.000 0.216 510 Q C 1.624 177.680 176.000 0.094 0.000 0.997 510 Q CA 1.954 57.783 55.803 0.043 0.000 0.923 510 Q CB -0.195 28.553 28.738 0.016 0.000 0.922 510 Q HN 0.672 nan 8.270 nan 0.000 0.435 511 K N -0.835 119.609 120.400 0.074 0.000 2.128 511 K HA 0.041 4.356 4.320 -0.008 0.000 0.202 511 K C 1.782 178.437 176.600 0.091 0.000 1.050 511 K CA 0.408 56.740 56.287 0.075 0.000 0.966 511 K CB -0.119 32.411 32.500 0.051 0.000 0.759 511 K HN 0.089 nan 8.250 nan 0.000 0.454 512 E N 0.916 121.183 120.200 0.111 0.000 2.017 512 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 512 E C 1.727 178.412 176.600 0.142 0.000 0.997 512 E CA 1.349 57.828 56.400 0.130 0.000 0.804 512 E CB -0.225 29.591 29.700 0.194 0.000 0.757 512 E HN 0.383 nan 8.360 nan 0.000 0.448 513 W N 2.147 123.459 121.300 0.021 0.000 2.387 513 W HA -0.186 4.469 4.660 -0.009 0.000 0.272 513 W C 1.633 178.157 176.519 0.009 0.000 1.224 513 W CA 1.357 58.711 57.345 0.015 0.000 1.210 513 W CB 0.068 29.519 29.460 -0.015 0.000 1.125 513 W HN 0.075 nan 8.180 nan 0.000 0.572 514 D N -0.329 120.162 120.400 0.152 0.000 2.113 514 D HA -0.183 4.452 4.640 -0.008 0.000 0.206 514 D C 2.018 178.292 176.300 -0.043 0.000 0.979 514 D CA 1.299 55.336 54.000 0.063 0.000 0.862 514 D CB -0.543 40.314 40.800 0.095 0.000 1.013 514 D HN -0.029 nan 8.370 nan 0.000 0.455 515 K N 0.968 121.360 120.400 -0.013 0.000 2.444 515 K HA -0.122 4.193 4.320 -0.008 0.000 0.200 515 K C 1.543 178.096 176.600 -0.078 0.000 1.045 515 K CA 0.601 56.869 56.287 -0.031 0.000 0.934 515 K CB 0.086 32.584 32.500 -0.004 0.000 0.756 515 K HN 0.030 nan 8.250 nan 0.000 0.477 516 V N 0.430 120.257 119.914 -0.145 0.000 2.492 516 V HA -0.149 3.966 4.120 -0.008 0.000 0.241 516 V C 2.252 178.187 176.094 -0.265 0.000 1.041 516 V CA 1.240 63.414 62.300 -0.209 0.000 1.057 516 V CB 0.442 32.094 31.823 -0.285 0.000 0.711 516 V HN 0.338 nan 8.190 nan 0.000 0.468 517 V N -1.237 118.447 119.914 -0.384 0.000 2.667 517 V HA -0.057 4.058 4.120 -0.008 0.000 0.252 517 V C 1.259 177.247 176.094 -0.176 0.000 1.065 517 V CA 1.796 63.887 62.300 -0.348 0.000 1.083 517 V CB -1.304 30.226 31.823 -0.488 0.000 0.692 517 V HN 0.634 nan 8.190 nan 0.000 0.468 518 N N 1.254 119.876 118.700 -0.129 0.000 2.542 518 N HA 0.081 4.816 4.740 -0.008 0.000 0.234 518 N C 0.180 175.652 175.510 -0.064 0.000 1.257 518 N CA 0.260 53.268 53.050 -0.071 0.000 0.883 518 N CB -0.016 38.445 38.487 -0.044 0.000 1.197 518 N HN 0.549 nan 8.380 nan 0.000 0.488 519 T N 0.244 114.751 114.554 -0.079 0.000 2.888 519 T HA 0.294 4.639 4.350 -0.008 0.000 0.284 519 T C -1.335 173.334 174.700 -0.052 0.000 1.017 519 T CA -2.152 59.910 62.100 -0.064 0.000 1.022 519 T CB 1.522 70.344 68.868 -0.076 0.000 1.013 519 T HN 0.007 nan 8.240 nan 0.000 0.465 520 P HA -0.021 nan 4.420 nan 0.000 0.212 520 P C 0.380 177.662 177.300 -0.031 0.000 1.179 520 P CA 0.324 63.406 63.100 -0.029 0.000 0.898 520 P CB -0.166 31.521 31.700 -0.022 0.000 0.775 521 N N 1.147 119.827 118.700 -0.033 0.000 2.347 521 N HA -0.041 4.694 4.740 -0.008 0.000 0.278 521 N C 1.098 176.585 175.510 -0.039 0.000 1.367 521 N CA 0.343 53.371 53.050 -0.036 0.000 0.898 521 N CB 0.301 38.764 38.487 -0.040 0.000 1.203 521 N HN 0.028 nan 8.380 nan 0.000 0.491 522 S N 2.941 118.622 115.700 -0.032 0.000 2.383 522 S HA -0.184 4.281 4.470 -0.008 0.000 0.229 522 S C 1.747 176.328 174.600 -0.032 0.000 1.030 522 S CA 0.684 58.867 58.200 -0.028 0.000 1.002 522 S CB 0.012 63.203 63.200 -0.016 0.000 0.829 522 S HN 0.579 nan 8.310 nan 0.000 0.467 523 L N 1.563 122.763 121.223 -0.038 0.000 2.095 523 L HA 0.100 4.435 4.340 -0.008 0.000 0.204 523 L C 2.202 179.047 176.870 -0.041 0.000 1.080 523 L CA 1.726 56.542 54.840 -0.040 0.000 0.759 523 L CB -0.496 41.529 42.059 -0.057 0.000 0.914 523 L HN 0.244 nan 8.230 nan 0.000 0.439 524 E N -0.812 119.360 120.200 -0.047 0.000 2.274 524 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 524 E C 1.874 178.439 176.600 -0.058 0.000 0.996 524 E CA 0.340 56.711 56.400 -0.049 0.000 0.840 524 E CB 0.026 29.697 29.700 -0.048 0.000 0.772 524 E HN 0.237 nan 8.360 nan 0.000 0.491 525 K N 0.923 121.285 120.400 -0.064 0.000 2.439 525 K HA -0.157 4.159 4.320 -0.008 0.000 0.197 525 K C 1.791 178.341 176.600 -0.085 0.000 1.041 525 K CA 0.841 57.074 56.287 -0.090 0.000 0.970 525 K CB 0.154 32.601 32.500 -0.088 0.000 0.773 525 K HN 0.278 nan 8.250 nan 0.000 0.479 526 Q N 0.431 120.200 119.800 -0.051 0.000 2.159 526 Q HA -0.068 4.267 4.340 -0.008 0.000 0.194 526 Q C 2.025 178.010 176.000 -0.025 0.000 0.968 526 Q CA 0.669 56.454 55.803 -0.029 0.000 0.837 526 Q CB -0.020 28.711 28.738 -0.011 0.000 0.920 526 Q HN 0.064 nan 8.270 nan 0.000 0.485 527 K N -0.110 120.274 120.400 -0.026 0.000 2.059 527 K HA -0.204 4.111 4.320 -0.008 0.000 0.212 527 K C 1.970 178.553 176.600 -0.028 0.000 1.050 527 K CA 1.788 58.062 56.287 -0.022 0.000 0.927 527 K CB -0.650 31.834 32.500 -0.027 0.000 0.714 527 K HN 0.423 nan 8.250 nan 0.000 0.447 528 G N 0.473 109.243 108.800 -0.049 0.000 2.476 528 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.218 528 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.218 528 G C 1.506 176.371 174.900 -0.057 0.000 1.164 528 G CA 1.158 46.220 45.100 -0.063 0.000 0.768 528 G HN 0.227 nan 8.290 nan 0.000 0.560 529 V N 0.947 120.818 119.914 -0.071 0.000 2.220 529 V HA -0.222 3.894 4.120 -0.008 0.000 0.246 529 V C 3.155 179.285 176.094 0.060 0.000 1.049 529 V CA 2.559 64.845 62.300 -0.022 0.000 1.003 529 V CB -1.221 30.598 31.823 -0.006 0.000 0.634 529 V HN 0.438 nan 8.190 nan 0.000 0.444 530 T N 0.566 115.146 114.554 0.044 0.000 2.620 530 T HA -0.289 4.056 4.350 -0.008 0.000 0.267 530 T C 1.791 176.517 174.700 0.043 0.000 1.044 530 T CA 2.029 64.159 62.100 0.050 0.000 1.161 530 T CB -0.539 68.347 68.868 0.030 0.000 0.862 530 T HN 0.418 nan 8.240 nan 0.000 0.438 531 N N 0.921 119.634 118.700 0.021 0.000 2.149 531 N HA 0.007 4.742 4.740 -0.008 0.000 0.188 531 N C 1.905 177.428 175.510 0.022 0.000 1.019 531 N CA 0.804 53.856 53.050 0.004 0.000 0.857 531 N CB -0.470 38.009 38.487 -0.014 0.000 0.997 531 N HN 0.362 nan 8.380 nan 0.000 0.426 532 L N 0.872 122.143 121.223 0.080 0.000 1.994 532 L HA -0.112 4.223 4.340 -0.008 0.000 0.208 532 L C 2.447 179.450 176.870 0.223 0.000 1.071 532 L CA 0.737 55.692 54.840 0.191 0.000 0.745 532 L CB -0.404 41.832 42.059 0.295 0.000 0.892 532 L HN 0.191 nan 8.230 nan 0.000 0.431 533 L N -0.189 121.147 121.223 0.188 0.000 2.043 533 L HA -0.295 4.041 4.340 -0.008 0.000 0.212 533 L C 2.467 179.399 176.870 0.104 0.000 1.075 533 L CA 1.641 56.574 54.840 0.155 0.000 0.752 533 L CB -0.119 42.013 42.059 0.122 0.000 0.891 533 L HN 0.237 nan 8.230 nan 0.000 0.432 534 I N -0.252 120.351 120.570 0.054 0.000 2.163 534 I HA -0.300 3.865 4.170 -0.008 0.000 0.240 534 I C 2.676 178.771 176.117 -0.037 0.000 1.081 534 I CA 1.182 62.483 61.300 0.002 0.000 1.353 534 I CB -0.458 37.528 38.000 -0.023 0.000 1.054 534 I HN 0.258 nan 8.210 nan 0.000 0.407 535 K N 0.695 121.039 120.400 -0.095 0.000 2.103 535 K HA -0.208 4.107 4.320 -0.008 0.000 0.207 535 K C 1.810 178.206 176.600 -0.340 0.000 1.048 535 K CA 1.926 58.058 56.287 -0.258 0.000 0.930 535 K CB -0.088 32.172 32.500 -0.400 0.000 0.716 535 K HN 0.305 nan 8.250 nan 0.000 0.444 536 Y N -1.328 119.017 120.300 0.075 0.000 2.462 536 Y HA 0.187 4.733 4.550 -0.007 0.000 0.261 536 Y C 2.038 178.025 175.900 0.146 0.000 1.146 536 Y CA 0.550 58.711 58.100 0.101 0.000 1.283 536 Y CB 0.756 39.264 38.460 0.079 0.000 1.090 536 Y HN 0.161 nan 8.280 nan 0.000 0.526 537 G N -1.092 107.845 108.800 0.229 0.000 2.831 537 G HA2 0.078 4.033 3.960 -0.008 0.000 0.200 537 G HA3 0.078 4.033 3.960 -0.008 0.000 0.200 537 G C 1.342 176.412 174.900 0.283 0.000 1.130 537 G CA 0.166 45.411 45.100 0.242 0.000 0.678 537 G HN 0.193 nan 8.290 nan 0.000 0.795 538 I N 0.787 121.409 120.570 0.087 0.000 2.585 538 I HA 0.136 4.302 4.170 -0.008 0.000 0.254 538 I C 1.220 177.214 176.117 -0.206 0.000 1.129 538 I CA 0.081 61.329 61.300 -0.086 0.000 1.455 538 I CB -0.121 37.818 38.000 -0.101 0.000 1.111 538 I HN 0.128 nan 8.210 nan 0.000 0.433 539 E N 2.751 122.878 120.200 -0.121 0.000 2.534 539 E HA -0.046 4.299 4.350 -0.008 0.000 0.264 539 E C -0.236 176.261 176.600 -0.170 0.000 0.981 539 E CA 0.499 56.810 56.400 -0.147 0.000 0.948 539 E CB 0.501 30.134 29.700 -0.113 0.000 0.934 539 E HN 0.201 nan 8.360 nan 0.000 0.459 540 R N 2.840 123.229 120.500 -0.184 0.000 2.518 540 R HA 0.227 4.562 4.340 -0.008 0.000 0.296 540 R C -0.882 175.338 176.300 -0.134 0.000 1.080 540 R CA -0.835 55.158 56.100 -0.177 0.000 0.922 540 R CB 1.109 31.280 30.300 -0.216 0.000 1.184 540 R HN 0.305 nan 8.270 nan 0.000 0.445 541 K N 2.919 123.252 120.400 -0.111 0.000 2.106 541 K HA 0.479 4.794 4.320 -0.008 0.000 0.246 541 K C -2.160 174.392 176.600 -0.080 0.000 0.987 541 K CA -2.055 54.181 56.287 -0.086 0.000 0.904 541 K CB 0.825 33.282 32.500 -0.070 0.000 1.071 541 K HN 0.287 nan 8.250 nan 0.000 0.453 542 P HA 0.238 nan 4.420 nan 0.000 0.312 542 P C -0.901 176.374 177.300 -0.041 0.000 1.308 542 P CA -0.070 62.998 63.100 -0.052 0.000 0.743 542 P CB 0.827 32.502 31.700 -0.043 0.000 1.364 543 D N -2.292 118.092 120.400 -0.027 0.000 2.769 543 D HA 0.056 4.692 4.640 -0.008 0.000 0.219 543 D C 1.016 177.315 176.300 -0.001 0.000 1.245 543 D CA -0.203 53.786 54.000 -0.018 0.000 0.801 543 D CB 1.700 42.485 40.800 -0.025 0.000 1.598 543 D HN 0.271 nan 8.370 nan 0.000 0.485 544 S N 1.415 117.118 115.700 0.004 0.000 2.370 544 S HA -0.204 4.261 4.470 -0.008 0.000 0.226 544 S C 1.553 176.168 174.600 0.025 0.000 1.033 544 S CA 2.380 60.591 58.200 0.019 0.000 1.011 544 S CB -0.404 62.807 63.200 0.017 0.000 0.852 544 S HN 0.654 nan 8.310 nan 0.000 0.457 545 T N -1.565 112.998 114.554 0.014 0.000 3.075 545 T HA 0.314 4.659 4.350 -0.008 0.000 0.251 545 T C 1.132 175.838 174.700 0.010 0.000 0.979 545 T CA -0.315 61.791 62.100 0.011 0.000 1.033 545 T CB -0.292 68.579 68.868 0.005 0.000 1.104 545 T HN 0.281 nan 8.240 nan 0.000 0.473 546 K N 2.200 122.602 120.400 0.004 0.000 2.596 546 K HA 0.483 4.798 4.320 -0.008 0.000 0.211 546 K C 1.205 177.825 176.600 0.033 0.000 1.046 546 K CA 0.132 56.426 56.287 0.012 0.000 1.202 546 K CB -0.055 32.434 32.500 -0.018 0.000 0.925 546 K HN 0.619 nan 8.250 nan 0.000 0.486 547 G N 0.823 109.639 108.800 0.028 0.000 2.512 547 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.254 547 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.254 547 G C -0.422 174.461 174.900 -0.027 0.000 1.199 547 G CA -0.406 44.697 45.100 0.004 0.000 0.941 547 G HN 0.212 nan 8.290 nan 0.000 0.569 548 T N 1.712 116.235 114.554 -0.052 0.000 2.809 548 T HA 0.625 4.970 4.350 -0.008 0.000 0.296 548 T C 0.128 174.772 174.700 -0.093 0.000 1.015 548 T CA 0.420 62.476 62.100 -0.073 0.000 0.954 548 T CB 0.514 69.332 68.868 -0.082 0.000 0.950 548 T HN 1.413 nan 8.240 nan 0.000 0.450 549 L N 0.148 121.304 121.223 -0.112 0.000 2.600 549 L HA 0.883 5.218 4.340 -0.008 0.000 0.257 549 L C 0.024 176.770 176.870 -0.207 0.000 1.048 549 L CA -1.164 53.580 54.840 -0.160 0.000 0.869 549 L CB 1.598 43.554 42.059 -0.173 0.000 1.482 549 L HN 0.438 nan 8.230 nan 0.000 0.408 550 S N 0.094 115.603 115.700 -0.318 0.000 2.612 550 S HA 0.198 4.663 4.470 -0.008 0.000 0.253 550 S C 0.597 174.990 174.600 -0.345 0.000 1.346 550 S CA 0.605 58.574 58.200 -0.385 0.000 0.976 550 S CB 0.353 63.111 63.200 -0.737 0.000 0.949 550 S HN 0.913 nan 8.310 nan 0.000 0.584 551 N N -0.039 118.516 118.700 -0.241 0.000 2.197 551 N HA 0.040 4.776 4.740 -0.008 0.000 0.184 551 N C 1.829 177.287 175.510 -0.086 0.000 1.030 551 N CA 1.135 54.129 53.050 -0.093 0.000 0.851 551 N CB -0.258 38.259 38.487 0.050 0.000 1.003 551 N HN 0.868 nan 8.380 nan 0.000 0.430 552 W N 1.816 123.140 121.300 0.040 0.000 2.374 552 W HA -0.102 4.555 4.660 -0.005 0.000 0.288 552 W C 1.231 177.764 176.519 0.024 0.000 1.218 552 W CA 0.528 57.895 57.345 0.036 0.000 1.245 552 W CB -0.931 28.556 29.460 0.045 0.000 1.126 552 W HN 0.168 nan 8.180 nan 0.000 0.545 553 Q N 1.222 120.411 119.800 -1.017 0.000 2.135 553 Q HA -0.227 4.108 4.340 -0.008 0.000 0.204 553 Q C 2.371 178.169 176.000 -0.336 0.000 0.981 553 Q CA 2.281 57.560 55.803 -0.873 0.000 0.856 553 Q CB -0.308 27.848 28.738 -0.971 0.000 0.902 553 Q HN 0.401 nan 8.270 nan 0.000 0.425 554 K N 0.996 121.252 120.400 -0.239 0.000 2.001 554 K HA -0.235 4.080 4.320 -0.008 0.000 0.208 554 K C 2.237 178.808 176.600 -0.047 0.000 1.048 554 K CA 1.595 57.811 56.287 -0.118 0.000 0.932 554 K CB -0.056 32.395 32.500 -0.082 0.000 0.715 554 K HN 0.227 nan 8.250 nan 0.000 0.437 555 Q N 0.436 120.237 119.800 0.001 0.000 2.133 555 Q HA -0.276 4.059 4.340 -0.008 0.000 0.208 555 Q C 2.085 178.121 176.000 0.061 0.000 0.991 555 Q CA 2.184 58.019 55.803 0.053 0.000 0.867 555 Q CB -0.490 28.311 28.738 0.105 0.000 0.911 555 Q HN 0.332 nan 8.270 nan 0.000 0.417 556 M N 0.585 120.234 119.600 0.082 0.000 2.086 556 M HA -0.071 4.404 4.480 -0.008 0.000 0.261 556 M C 1.847 178.156 176.300 0.014 0.000 1.067 556 M CA 1.401 56.754 55.300 0.088 0.000 1.116 556 M CB -0.452 32.240 32.600 0.153 0.000 1.348 556 M HN 0.349 nan 8.290 nan 0.000 0.407 557 L N 0.470 121.671 121.223 -0.036 0.000 2.187 557 L HA -0.218 4.117 4.340 -0.008 0.000 0.213 557 L C 1.612 178.471 176.870 -0.018 0.000 1.100 557 L CA 1.810 56.617 54.840 -0.055 0.000 0.765 557 L CB -0.899 41.108 42.059 -0.086 0.000 0.904 557 L HN 0.364 nan 8.230 nan 0.000 0.437 558 D N -1.104 119.295 120.400 -0.000 0.000 2.107 558 D HA -0.089 4.546 4.640 -0.008 0.000 0.204 558 D C 2.183 178.495 176.300 0.020 0.000 0.978 558 D CA 0.637 54.644 54.000 0.012 0.000 0.852 558 D CB -0.171 40.640 40.800 0.019 0.000 1.008 558 D HN 0.062 nan 8.370 nan 0.000 0.458 559 R N 0.681 121.198 120.500 0.028 0.000 2.204 559 R HA -0.140 4.195 4.340 -0.008 0.000 0.253 559 R C 2.369 178.704 176.300 0.059 0.000 1.172 559 R CA 0.491 56.608 56.100 0.029 0.000 0.994 559 R CB -0.966 29.365 30.300 0.051 0.000 0.874 559 R HN 0.357 nan 8.270 nan 0.000 0.462 560 L N 0.313 121.591 121.223 0.092 0.000 2.044 560 L HA -0.146 4.189 4.340 -0.008 0.000 0.205 560 L C 2.056 179.073 176.870 0.246 0.000 1.075 560 L CA 1.143 56.122 54.840 0.232 0.000 0.747 560 L CB -0.545 41.570 42.059 0.093 0.000 0.903 560 L HN 0.173 nan 8.230 nan 0.000 0.435 561 N N 0.524 119.289 118.700 0.108 0.000 2.120 561 N HA -0.225 4.510 4.740 -0.008 0.000 0.188 561 N C 1.743 177.255 175.510 0.003 0.000 1.024 561 N CA 1.692 54.773 53.050 0.052 0.000 0.852 561 N CB -0.164 38.339 38.487 0.027 0.000 1.003 561 N HN 0.513 nan 8.380 nan 0.000 0.424 562 E N 0.763 120.931 120.200 -0.054 0.000 2.268 562 E HA -0.022 4.323 4.350 -0.008 0.000 0.195 562 E C 1.720 178.019 176.600 -0.500 0.000 0.995 562 E CA 0.931 57.200 56.400 -0.219 0.000 0.836 562 E CB 0.005 29.573 29.700 -0.219 0.000 0.763 562 E HN 0.246 nan 8.360 nan 0.000 0.491 563 A N 1.483 124.155 122.820 -0.248 0.000 1.898 563 A HA -0.030 4.286 4.320 -0.008 0.000 0.214 563 A C 2.305 179.825 177.584 -0.107 0.000 1.183 563 A CA 1.114 53.029 52.037 -0.204 0.000 0.622 563 A CB -0.531 18.472 19.000 0.005 0.000 0.824 563 A HN 0.396 nan 8.150 nan 0.000 0.444 564 V N -2.679 117.203 119.914 -0.054 0.000 3.602 564 V HA 0.260 4.376 4.120 -0.008 0.000 0.289 564 V C 1.291 177.448 176.094 0.105 0.000 1.265 564 V CA 1.719 64.007 62.300 -0.020 0.000 1.202 564 V CB -0.559 31.103 31.823 -0.267 0.000 1.012 564 V HN 0.443 nan 8.190 nan 0.000 0.431 565 K N -0.379 120.082 120.400 0.101 0.000 2.329 565 K HA 0.298 4.613 4.320 -0.008 0.000 0.198 565 K C 1.574 178.387 176.600 0.356 0.000 1.085 565 K CA 0.345 56.776 56.287 0.238 0.000 0.961 565 K CB 0.010 32.650 32.500 0.233 0.000 0.971 565 K HN 0.559 nan 8.250 nan 0.000 0.502 566 Y N 0.023 120.370 120.300 0.078 0.000 2.553 566 Y HA -0.065 4.481 4.550 -0.008 0.000 0.303 566 Y C 1.823 177.754 175.900 0.052 0.000 1.194 566 Y CA 0.119 58.253 58.100 0.057 0.000 1.305 566 Y CB 0.339 38.830 38.460 0.051 0.000 1.045 566 Y HN 0.159 nan 8.280 nan 0.000 0.514 567 T N -1.327 113.356 114.554 0.214 0.000 3.033 567 T HA 0.230 4.575 4.350 -0.008 0.000 0.248 567 T C 1.459 176.225 174.700 0.110 0.000 1.040 567 T CA 1.198 63.374 62.100 0.128 0.000 1.133 567 T CB -0.003 68.924 68.868 0.099 0.000 0.895 567 T HN 0.499 nan 8.240 nan 0.000 0.465 568 G N 0.022 108.914 108.800 0.153 0.000 2.363 568 G HA2 -0.042 3.914 3.960 -0.008 0.000 0.213 568 G HA3 -0.042 3.914 3.960 -0.008 0.000 0.213 568 G C -0.437 174.561 174.900 0.162 0.000 1.028 568 G CA -0.284 44.888 45.100 0.119 0.000 0.822 568 G HN 0.492 nan 8.290 nan 0.000 0.536 569 Y N 1.856 122.207 120.300 0.085 0.000 2.299 569 Y HA 0.543 5.088 4.550 -0.009 0.000 0.326 569 Y C 1.316 177.242 175.900 0.043 0.000 1.164 569 Y CA 0.497 58.644 58.100 0.078 0.000 1.234 569 Y CB 1.912 40.430 38.460 0.096 0.000 1.219 569 Y HN 0.277 nan 8.280 nan 0.000 0.497 570 T N 0.344 114.496 114.554 -0.671 0.000 3.252 570 T HA 0.283 4.628 4.350 -0.008 0.000 0.286 570 T C 0.774 175.066 174.700 -0.681 0.000 1.013 570 T CA 0.210 62.010 62.100 -0.500 0.000 0.914 570 T CB -0.462 68.249 68.868 -0.262 0.000 1.131 570 T HN 0.748 nan 8.240 nan 0.000 0.529 571 G N -0.372 107.585 108.800 -1.404 0.000 3.519 571 G HA2 0.568 4.524 3.960 -0.008 0.000 0.269 571 G HA3 0.568 4.524 3.960 -0.008 0.000 0.269 571 G C 0.943 175.756 174.900 -0.146 0.000 1.028 571 G CA -0.000 44.688 45.100 -0.686 0.000 0.809 571 G HN 1.037 nan 8.290 nan 0.000 0.521 572 G N 0.643 109.395 108.800 -0.079 0.000 2.669 572 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.250 572 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.250 572 G C -0.583 174.484 174.900 0.279 0.000 1.247 572 G CA 0.011 45.186 45.100 0.124 0.000 0.958 572 G HN 0.419 nan 8.290 nan 0.000 0.559 573 D N -0.431 120.057 120.400 0.146 0.000 2.253 573 D HA 0.560 5.195 4.640 -0.008 0.000 0.249 573 D C 0.709 176.966 176.300 -0.072 0.000 1.049 573 D CA 0.326 54.348 54.000 0.037 0.000 0.929 573 D CB 2.306 43.101 40.800 -0.008 0.000 1.176 573 D HN 0.647 nan 8.370 nan 0.000 0.437 574 V N 1.203 120.988 119.914 -0.215 0.000 3.432 574 V HA 0.189 4.304 4.120 -0.008 0.000 0.298 574 V C -0.948 174.980 176.094 -0.277 0.000 1.464 574 V CA 0.194 62.226 62.300 -0.446 0.000 1.046 574 V CB 0.495 31.782 31.823 -0.894 0.000 0.887 574 V HN 0.335 nan 8.190 nan 0.000 0.441 575 V N 1.225 121.062 119.914 -0.129 0.000 2.462 575 V HA 0.392 4.507 4.120 -0.008 0.000 0.288 575 V C 0.285 176.256 176.094 -0.205 0.000 1.020 575 V CA -0.351 61.882 62.300 -0.112 0.000 0.857 575 V CB 1.147 32.959 31.823 -0.018 0.000 1.013 575 V HN 0.428 nan 8.190 nan 0.000 0.431 576 N N 2.330 120.806 118.700 -0.373 0.000 2.325 576 N HA 0.148 4.884 4.740 -0.008 0.000 0.182 576 N C 0.068 175.413 175.510 -0.273 0.000 1.088 576 N CA 0.118 52.977 53.050 -0.319 0.000 0.879 576 N CB 0.404 38.737 38.487 -0.257 0.000 0.983 576 N HN 0.908 nan 8.380 nan 0.000 0.471 577 H N -2.440 116.597 119.070 -0.055 0.000 2.960 577 H HA 0.553 5.105 4.556 -0.006 0.000 0.323 577 H C 0.259 175.532 175.328 -0.092 0.000 1.326 577 H CA -1.111 54.896 56.048 -0.069 0.000 1.124 577 H CB 0.064 29.789 29.762 -0.062 0.000 1.853 577 H HN -0.085 nan 8.280 nan 0.000 0.536 578 G N -0.262 108.602 108.800 0.107 0.000 2.785 578 G HA2 0.317 4.273 3.960 -0.008 0.000 0.256 578 G HA3 0.317 4.273 3.960 -0.008 0.000 0.256 578 G C -0.143 174.759 174.900 0.003 0.000 1.248 578 G CA -0.041 45.050 45.100 -0.016 0.000 0.914 578 G HN 0.975 nan 8.290 nan 0.000 0.580 579 T N -1.901 112.585 114.554 -0.114 0.000 2.870 579 T HA 0.222 4.567 4.350 -0.008 0.000 0.300 579 T C 1.158 175.732 174.700 -0.210 0.000 0.989 579 T CA 0.240 62.240 62.100 -0.168 0.000 1.139 579 T CB 1.626 70.336 68.868 -0.263 0.000 0.920 579 T HN 0.640 nan 8.240 nan 0.000 0.537 580 E N 1.767 121.845 120.200 -0.202 0.000 2.352 580 E HA -0.262 4.083 4.350 -0.008 0.000 0.203 580 E C 1.489 177.874 176.600 -0.359 0.000 1.024 580 E CA 1.442 57.703 56.400 -0.232 0.000 0.842 580 E CB -0.373 29.224 29.700 -0.172 0.000 0.753 580 E HN 0.666 nan 8.360 nan 0.000 0.508 581 Q N -0.147 119.359 119.800 -0.490 0.000 2.344 581 Q HA 0.002 4.337 4.340 -0.008 0.000 0.212 581 Q C 0.163 175.936 176.000 -0.378 0.000 0.943 581 Q CA 0.563 56.024 55.803 -0.569 0.000 0.955 581 Q CB 0.451 28.718 28.738 -0.785 0.000 1.000 581 Q HN 0.417 nan 8.270 nan 0.000 0.488 582 D N -0.659 119.576 120.400 -0.276 0.000 2.490 582 D HA -0.035 4.601 4.640 -0.008 0.000 0.246 582 D C 0.040 176.230 176.300 -0.184 0.000 1.196 582 D CA -0.028 53.860 54.000 -0.187 0.000 0.812 582 D CB 0.451 41.176 40.800 -0.124 0.000 1.191 582 D HN 0.115 nan 8.370 nan 0.000 0.531 583 N N 2.143 120.724 118.700 -0.197 0.000 3.103 583 N HA -0.021 4.715 4.740 -0.008 0.000 0.305 583 N C 0.924 176.336 175.510 -0.164 0.000 1.232 583 N CA 0.311 53.276 53.050 -0.143 0.000 1.190 583 N CB 0.014 38.435 38.487 -0.110 0.000 1.461 583 N HN 0.103 nan 8.380 nan 0.000 0.538 584 E N 0.220 120.308 120.200 -0.187 0.000 2.110 584 E HA -0.164 4.181 4.350 -0.008 0.000 0.193 584 E C 1.014 177.485 176.600 -0.215 0.000 0.988 584 E CA 0.842 57.117 56.400 -0.208 0.000 0.804 584 E CB 0.207 29.792 29.700 -0.193 0.000 0.745 584 E HN 0.562 nan 8.360 nan 0.000 0.458 585 E N 0.257 120.315 120.200 -0.237 0.000 2.000 585 E HA -0.142 4.203 4.350 -0.008 0.000 0.199 585 E C 0.699 176.903 176.600 -0.659 0.000 1.011 585 E CA 1.207 57.334 56.400 -0.454 0.000 0.836 585 E CB -0.191 29.294 29.700 -0.358 0.000 0.778 585 E HN 0.213 nan 8.360 nan 0.000 0.462 586 F N 1.567 121.492 119.950 -0.042 0.000 2.664 586 F HA 0.257 4.773 4.527 -0.020 0.000 0.322 586 F C -2.088 173.698 175.800 -0.024 0.000 1.324 586 F CA -2.218 55.768 58.000 -0.023 0.000 1.154 586 F CB 0.630 39.625 39.000 -0.009 0.000 1.236 586 F HN -0.114 nan 8.300 nan 0.000 0.532 587 P HA -0.014 nan 4.420 nan 0.000 0.266 587 P C -0.431 176.921 177.300 0.085 0.000 1.195 587 P CA 0.423 63.549 63.100 0.044 0.000 0.768 587 P CB 1.222 32.928 31.700 0.009 0.000 0.838 588 E N 1.913 122.173 120.200 0.100 0.000 2.248 588 E HA 0.233 4.579 4.350 -0.008 0.000 0.267 588 E C -0.425 176.218 176.600 0.072 0.000 0.877 588 E CA -0.982 55.467 56.400 0.082 0.000 0.759 588 E CB 2.376 32.136 29.700 0.100 0.000 1.182 588 E HN 0.399 nan 8.360 nan 0.000 0.418 589 K N 3.472 123.833 120.400 -0.066 0.000 2.206 589 K HA 0.107 4.422 4.320 -0.008 0.000 0.268 589 K C -0.894 175.703 176.600 -0.005 0.000 1.111 589 K CA -0.282 55.846 56.287 -0.264 0.000 0.955 589 K CB 0.230 32.400 32.500 -0.550 0.000 1.406 589 K HN 0.381 nan 8.250 nan 0.000 0.427 590 D N 3.226 123.773 120.400 0.246 0.000 2.264 590 D HA 0.046 4.682 4.640 -0.008 0.000 0.250 590 D C 0.513 176.997 176.300 0.306 0.000 1.113 590 D CA -0.323 53.827 54.000 0.251 0.000 0.871 590 D CB 1.420 42.381 40.800 0.269 0.000 1.167 590 D HN 0.478 nan 8.370 nan 0.000 0.447 591 N N 1.734 120.551 118.700 0.194 0.000 2.093 591 N HA -0.095 4.641 4.740 -0.008 0.000 0.191 591 N C 0.112 175.692 175.510 0.117 0.000 1.062 591 N CA 0.850 54.008 53.050 0.180 0.000 0.854 591 N CB -0.123 38.432 38.487 0.113 0.000 1.043 591 N HN 0.519 nan 8.380 nan 0.000 0.438 592 E N 0.656 120.902 120.200 0.076 0.000 2.384 592 E HA 0.180 4.526 4.350 -0.008 0.000 0.266 592 E C -0.333 176.281 176.600 0.024 0.000 1.012 592 E CA 0.336 56.758 56.400 0.037 0.000 0.901 592 E CB 0.908 30.635 29.700 0.046 0.000 0.967 592 E HN 0.201 nan 8.360 nan 0.000 0.435 593 I N 3.683 124.232 120.570 -0.035 0.000 2.534 593 I HA 0.145 4.311 4.170 -0.008 0.000 0.286 593 I C -0.807 175.305 176.117 -0.009 0.000 1.094 593 I CA -0.692 60.573 61.300 -0.059 0.000 1.055 593 I CB 0.929 38.748 38.000 -0.302 0.000 1.225 593 I HN 0.503 nan 8.210 nan 0.000 0.435 594 F N 7.822 127.742 119.950 -0.050 0.000 2.443 594 F HA 0.523 5.045 4.527 -0.008 0.000 0.353 594 F C -0.195 175.602 175.800 -0.004 0.000 1.101 594 F CA 0.293 58.266 58.000 -0.045 0.000 1.226 594 F CB 0.590 39.559 39.000 -0.053 0.000 1.140 594 F HN 0.287 nan 8.300 nan 0.000 0.557 595 I N 6.021 126.232 120.570 -0.599 0.000 3.108 595 I HA 0.432 4.597 4.170 -0.008 0.000 0.312 595 I C -0.838 174.933 176.117 -0.577 0.000 1.095 595 I CA -1.001 60.066 61.300 -0.388 0.000 1.000 595 I CB 2.446 40.243 38.000 -0.338 0.000 1.229 595 I HN 0.383 nan 8.210 nan 0.000 0.454 596 I N 3.243 123.667 120.570 -0.243 0.000 2.649 596 I HA 0.118 4.284 4.170 -0.008 0.000 0.275 596 I C -0.842 175.157 176.117 -0.197 0.000 1.180 596 I CA -0.699 60.477 61.300 -0.208 0.000 1.049 596 I CB 0.999 38.940 38.000 -0.099 0.000 1.234 596 I HN 0.626 nan 8.210 nan 0.000 0.506 597 N N 6.678 125.195 118.700 -0.306 0.000 2.305 597 N HA 0.011 4.746 4.740 -0.008 0.000 0.232 597 N C -1.784 173.464 175.510 -0.437 0.000 1.274 597 N CA -1.255 51.366 53.050 -0.716 0.000 0.870 597 N CB -0.128 38.042 38.487 -0.529 0.000 1.105 597 N HN 0.287 nan 8.380 nan 0.000 0.436 598 P HA -0.106 nan 4.420 nan 0.000 0.261 598 P C -0.278 176.992 177.300 -0.049 0.000 1.288 598 P CA 1.093 64.115 63.100 -0.130 0.000 0.751 598 P CB -0.022 31.695 31.700 0.029 0.000 1.103 599 E N -1.307 118.851 120.200 -0.069 0.000 2.399 599 E HA 0.249 4.595 4.350 -0.008 0.000 0.206 599 E C 1.236 177.850 176.600 0.023 0.000 0.812 599 E CA 0.579 56.970 56.400 -0.015 0.000 1.138 599 E CB 0.348 30.032 29.700 -0.027 0.000 1.140 599 E HN 0.261 nan 8.360 nan 0.000 0.536 600 G N 2.042 110.869 108.800 0.046 0.000 2.161 600 G HA2 -0.131 3.824 3.960 -0.008 0.000 0.140 600 G HA3 -0.131 3.824 3.960 -0.008 0.000 0.140 600 G C -0.544 174.451 174.900 0.157 0.000 1.040 600 G CA -0.575 44.610 45.100 0.141 0.000 0.735 600 G HN 0.060 nan 8.290 nan 0.000 0.496 601 E N 0.445 120.713 120.200 0.113 0.000 2.156 601 E HA 0.525 4.871 4.350 -0.008 0.000 0.279 601 E C -0.347 176.400 176.600 0.246 0.000 0.965 601 E CA -0.759 55.687 56.400 0.076 0.000 0.789 601 E CB 1.276 30.975 29.700 -0.001 0.000 1.098 601 E HN 0.306 nan 8.360 nan 0.000 0.397 602 F N 3.825 123.699 119.950 -0.127 0.000 2.424 602 F HA 0.377 4.900 4.527 -0.007 0.000 0.356 602 F C 0.408 176.031 175.800 -0.296 0.000 1.110 602 F CA -0.806 57.024 58.000 -0.284 0.000 1.161 602 F CB 0.550 39.578 39.000 0.046 0.000 1.115 602 F HN 0.185 nan 8.300 nan 0.000 0.507 603 I N 5.215 125.595 120.570 -0.317 0.000 2.466 603 I HA 0.270 4.435 4.170 -0.008 0.000 0.289 603 I C -1.059 174.855 176.117 -0.337 0.000 1.026 603 I CA -0.942 60.195 61.300 -0.272 0.000 1.078 603 I CB 2.257 40.051 38.000 -0.344 0.000 1.249 603 I HN 0.400 nan 8.210 nan 0.000 0.429 604 L N 7.331 128.465 121.223 -0.148 0.000 2.294 604 L HA 0.474 4.809 4.340 -0.008 0.000 0.283 604 L C 0.624 177.423 176.870 -0.119 0.000 1.015 604 L CA 0.124 54.921 54.840 -0.071 0.000 0.831 604 L CB 1.315 43.430 42.059 0.094 0.000 1.217 604 L HN 0.787 nan 8.230 nan 0.000 0.420 605 T N 1.578 116.018 114.554 -0.190 0.000 2.652 605 T HA 0.254 4.599 4.350 -0.008 0.000 0.319 605 T C 0.693 175.350 174.700 -0.072 0.000 1.029 605 T CA 0.239 62.242 62.100 -0.163 0.000 0.990 605 T CB 0.581 69.320 68.868 -0.215 0.000 1.098 605 T HN 0.765 nan 8.240 nan 0.000 0.520 606 K N -0.469 119.902 120.400 -0.048 0.000 2.562 606 K HA 0.281 4.596 4.320 -0.008 0.000 0.218 606 K C -0.000 176.609 176.600 0.015 0.000 1.374 606 K CA -0.441 55.841 56.287 -0.008 0.000 0.996 606 K CB 0.560 33.058 32.500 -0.004 0.000 1.127 606 K HN 0.417 nan 8.250 nan 0.000 0.603 607 N N -0.695 118.008 118.700 0.005 0.000 2.509 607 N HA 0.130 4.865 4.740 -0.008 0.000 0.280 607 N C -0.724 174.832 175.510 0.078 0.000 1.306 607 N CA -0.558 52.523 53.050 0.051 0.000 0.782 607 N CB 1.128 39.629 38.487 0.023 0.000 1.493 607 N HN 0.048 nan 8.380 nan 0.000 0.498 608 W N 1.123 122.407 121.300 -0.026 0.000 2.518 608 W HA -0.036 4.619 4.660 -0.008 0.000 0.273 608 W C 0.457 176.946 176.519 -0.050 0.000 1.247 608 W CA 1.027 58.368 57.345 -0.007 0.000 1.288 608 W CB 0.529 29.997 29.460 0.013 0.000 1.107 608 W HN 0.592 nan 8.180 nan 0.000 0.586 609 E N 0.422 120.592 120.200 -0.050 0.000 2.014 609 E HA -0.221 4.124 4.350 -0.008 0.000 0.190 609 E C 2.208 178.670 176.600 -0.231 0.000 0.980 609 E CA 1.666 57.959 56.400 -0.178 0.000 0.807 609 E CB -1.235 28.424 29.700 -0.068 0.000 0.770 609 E HN 0.088 nan 8.360 nan 0.000 0.451 610 M N 0.678 120.199 119.600 -0.131 0.000 2.089 610 M HA -0.280 4.195 4.480 -0.008 0.000 0.257 610 M C 1.798 178.010 176.300 -0.148 0.000 1.071 610 M CA 2.026 57.261 55.300 -0.109 0.000 1.096 610 M CB -0.352 32.211 32.600 -0.062 0.000 1.330 610 M HN 0.143 nan 8.290 nan 0.000 0.403 611 T N -0.085 114.342 114.554 -0.213 0.000 2.684 611 T HA -0.131 4.214 4.350 -0.008 0.000 0.267 611 T C 1.533 176.038 174.700 -0.325 0.000 1.036 611 T CA 1.688 63.624 62.100 -0.272 0.000 1.148 611 T CB -0.865 67.773 68.868 -0.384 0.000 0.863 611 T HN 0.720 nan 8.240 nan 0.000 0.436 612 G N 0.322 108.783 108.800 -0.565 0.000 2.484 612 G HA2 -0.139 3.817 3.960 -0.008 0.000 0.218 612 G HA3 -0.139 3.817 3.960 -0.008 0.000 0.218 612 G C 1.676 176.207 174.900 -0.615 0.000 1.130 612 G CA 0.254 44.815 45.100 -0.898 0.000 0.784 612 G HN 0.374 nan 8.290 nan 0.000 0.543 613 R N -1.042 119.226 120.500 -0.386 0.000 2.100 613 R HA 0.159 4.495 4.340 -0.008 0.000 0.220 613 R C 2.065 178.249 176.300 -0.193 0.000 1.091 613 R CA 0.541 56.479 56.100 -0.270 0.000 0.986 613 R CB -0.314 29.873 30.300 -0.188 0.000 0.888 613 R HN 0.384 nan 8.270 nan 0.000 0.444 614 F N 0.565 120.359 119.950 -0.261 0.000 2.407 614 F HA -0.000 4.522 4.527 -0.008 0.000 0.299 614 F C 1.553 177.200 175.800 -0.255 0.000 1.097 614 F CA 0.988 58.860 58.000 -0.212 0.000 1.422 614 F CB 0.219 39.114 39.000 -0.175 0.000 1.067 614 F HN -0.049 nan 8.300 nan 0.000 0.539 615 I N -0.228 120.264 120.570 -0.130 0.000 2.406 615 I HA -0.171 3.994 4.170 -0.008 0.000 0.249 615 I C 2.128 178.026 176.117 -0.364 0.000 1.122 615 I CA 0.969 62.103 61.300 -0.277 0.000 1.431 615 I CB -0.527 37.274 38.000 -0.332 0.000 1.087 615 I HN 0.151 nan 8.210 nan 0.000 0.424 616 E N 1.168 121.164 120.200 -0.340 0.000 2.051 616 E HA -0.270 4.075 4.350 -0.008 0.000 0.192 616 E C 2.164 178.604 176.600 -0.266 0.000 0.991 616 E CA 1.306 57.534 56.400 -0.287 0.000 0.799 616 E CB 0.024 29.552 29.700 -0.285 0.000 0.748 616 E HN 0.323 nan 8.360 nan 0.000 0.449 617 K N 0.553 120.766 120.400 -0.312 0.000 2.025 617 K HA -0.124 4.191 4.320 -0.008 0.000 0.207 617 K C 1.364 177.752 176.600 -0.354 0.000 1.049 617 K CA 1.771 57.875 56.287 -0.305 0.000 0.933 617 K CB 0.103 32.415 32.500 -0.314 0.000 0.714 617 K HN -0.002 nan 8.250 nan 0.000 0.438 618 N N -0.526 117.837 118.700 -0.560 0.000 2.388 618 N HA 0.144 4.879 4.740 -0.008 0.000 0.176 618 N C 1.262 176.462 175.510 -0.516 0.000 1.062 618 N CA 0.420 53.148 53.050 -0.536 0.000 0.895 618 N CB 0.480 38.477 38.487 -0.817 0.000 1.018 618 N HN 0.141 nan 8.380 nan 0.000 0.456 619 I N -0.506 119.730 120.570 -0.557 0.000 3.904 619 I HA 0.014 4.180 4.170 -0.008 0.000 0.235 619 I C 1.646 177.653 176.117 -0.184 0.000 1.062 619 I CA 0.396 61.373 61.300 -0.538 0.000 1.574 619 I CB -0.680 36.956 38.000 -0.608 0.000 1.503 619 I HN -0.058 nan 8.210 nan 0.000 0.463 620 T N 1.198 115.645 114.554 -0.179 0.000 2.427 620 T HA -0.260 4.085 4.350 -0.008 0.000 0.244 620 T C 1.360 176.050 174.700 -0.016 0.000 1.325 620 T CA 2.103 64.171 62.100 -0.053 0.000 1.173 620 T CB -0.970 67.842 68.868 -0.093 0.000 0.859 620 T HN 0.603 nan 8.240 nan 0.000 0.415 621 G N 2.065 110.827 108.800 -0.062 0.000 3.375 621 G HA2 0.281 4.236 3.960 -0.008 0.000 0.247 621 G HA3 0.281 4.236 3.960 -0.008 0.000 0.247 621 G C 0.360 175.251 174.900 -0.015 0.000 1.343 621 G CA 0.003 45.082 45.100 -0.035 0.000 1.368 621 G HN 0.186 nan 8.290 nan 0.000 0.549 622 K N -0.236 120.185 120.400 0.035 0.000 2.082 622 K HA 0.384 4.700 4.320 -0.008 0.000 0.242 622 K C -0.816 175.902 176.600 0.196 0.000 1.070 622 K CA -1.130 55.225 56.287 0.114 0.000 0.892 622 K CB 1.004 33.581 32.500 0.128 0.000 1.417 622 K HN -0.144 nan 8.250 nan 0.000 0.541 623 D N 1.643 122.186 120.400 0.238 0.000 2.736 623 D HA 0.176 4.811 4.640 -0.008 0.000 0.293 623 D C -0.846 175.398 176.300 -0.092 0.000 1.241 623 D CA 0.032 54.059 54.000 0.045 0.000 0.965 623 D CB 0.133 40.900 40.800 -0.055 0.000 0.992 623 D HN 0.221 nan 8.370 nan 0.000 0.510 624 Y N 0.281 120.582 120.300 0.003 0.000 2.376 624 Y HA 0.263 4.808 4.550 -0.008 0.000 0.340 624 Y C 0.138 176.070 175.900 0.053 0.000 0.965 624 Y CA -1.198 56.911 58.100 0.015 0.000 1.078 624 Y CB 1.703 40.158 38.460 -0.008 0.000 1.193 624 Y HN 0.092 nan 8.280 nan 0.000 0.452 625 L N 5.422 126.738 121.223 0.156 0.000 2.456 625 L HA 0.261 4.597 4.340 -0.008 0.000 0.277 625 L C -1.362 175.692 176.870 0.306 0.000 1.124 625 L CA 0.116 55.063 54.840 0.177 0.000 0.880 625 L CB -0.556 41.543 42.059 0.066 0.000 1.192 625 L HN 0.642 nan 8.230 nan 0.000 0.463 626 Y N 5.667 126.090 120.300 0.205 0.000 2.536 626 Y HA 0.657 5.203 4.550 -0.007 0.000 0.347 626 Y C -1.377 174.709 175.900 0.309 0.000 1.000 626 Y CA -0.977 57.247 58.100 0.206 0.000 1.051 626 Y CB 1.615 40.160 38.460 0.142 0.000 1.259 626 Y HN 0.600 nan 8.280 nan 0.000 0.468 627 Y N 4.003 124.153 120.300 -0.249 0.000 2.441 627 Y HA 0.599 5.143 4.550 -0.009 0.000 0.334 627 Y C -1.853 173.886 175.900 -0.269 0.000 1.061 627 Y CA -2.209 55.866 58.100 -0.041 0.000 1.032 627 Y CB 0.436 38.846 38.460 -0.083 0.000 1.266 627 Y HN 0.578 nan 8.280 nan 0.000 0.441 628 F N 1.087 120.990 119.950 -0.079 0.000 2.397 628 F HA 0.497 5.021 4.527 -0.006 0.000 0.331 628 F C 0.357 175.968 175.800 -0.315 0.000 1.090 628 F CA -1.242 56.574 58.000 -0.308 0.000 1.065 628 F CB 1.051 39.794 39.000 -0.428 0.000 1.184 628 F HN 0.806 nan 8.300 nan 0.000 0.499 629 N N 2.986 121.320 118.700 -0.611 0.000 2.142 629 N HA -0.142 4.593 4.740 -0.008 0.000 0.282 629 N C 1.055 176.145 175.510 -0.699 0.000 1.342 629 N CA -0.306 52.207 53.050 -0.895 0.000 0.831 629 N CB 0.530 37.965 38.487 -1.754 0.000 1.083 629 N HN 0.627 nan 8.380 nan 0.000 0.492 630 R N 1.830 122.048 120.500 -0.470 0.000 2.154 630 R HA -0.109 4.226 4.340 -0.008 0.000 0.248 630 R C 1.094 177.239 176.300 -0.258 0.000 1.155 630 R CA 1.082 56.975 56.100 -0.345 0.000 0.979 630 R CB -0.464 29.686 30.300 -0.249 0.000 0.869 630 R HN 0.470 nan 8.270 nan 0.000 0.452 631 S N -0.059 115.466 115.700 -0.291 0.000 2.634 631 S HA 0.143 4.609 4.470 -0.008 0.000 0.221 631 S C -0.030 174.579 174.600 0.015 0.000 0.952 631 S CA -0.296 57.819 58.200 -0.142 0.000 0.930 631 S CB -0.035 63.077 63.200 -0.148 0.000 0.780 631 S HN 0.258 nan 8.310 nan 0.000 0.498 632 Y N 2.413 122.712 120.300 -0.001 0.000 2.359 632 Y HA 0.123 4.669 4.550 -0.006 0.000 0.330 632 Y C 1.053 177.011 175.900 0.097 0.000 1.143 632 Y CA -0.792 57.364 58.100 0.093 0.000 1.318 632 Y CB 0.393 39.024 38.460 0.285 0.000 1.234 632 Y HN 0.190 nan 8.280 nan 0.000 0.522 633 N N 0.418 119.181 118.700 0.105 0.000 2.980 633 N HA -0.192 4.543 4.740 -0.008 0.000 0.219 633 N C -0.690 174.970 175.510 0.250 0.000 0.883 633 N CA 0.960 54.012 53.050 0.003 0.000 1.018 633 N CB -0.706 37.909 38.487 0.213 0.000 1.041 633 N HN 0.580 nan 8.380 nan 0.000 0.592 634 K N 0.136 120.671 120.400 0.224 0.000 2.316 634 K HA 0.640 4.956 4.320 -0.008 0.000 0.234 634 K C -0.143 176.643 176.600 0.311 0.000 1.054 634 K CA -0.884 55.561 56.287 0.265 0.000 0.879 634 K CB 1.160 33.730 32.500 0.116 0.000 1.252 634 K HN -0.124 nan 8.250 nan 0.000 0.471 635 I N 1.213 121.900 120.570 0.194 0.000 2.315 635 I HA 0.219 4.384 4.170 -0.008 0.000 0.291 635 I C 0.068 176.212 176.117 0.045 0.000 1.006 635 I CA -0.382 61.003 61.300 0.141 0.000 1.265 635 I CB 1.114 39.148 38.000 0.057 0.000 1.387 635 I HN 0.463 nan 8.210 nan 0.000 0.475 636 A N 8.093 130.925 122.820 0.020 0.000 2.396 636 A HA 0.494 4.809 4.320 -0.008 0.000 0.279 636 A C -1.496 176.015 177.584 -0.121 0.000 1.165 636 A CA -1.084 50.912 52.037 -0.069 0.000 0.824 636 A CB -0.209 18.740 19.000 -0.086 0.000 1.100 636 A HN 0.620 nan 8.150 nan 0.000 0.516 637 P HA -0.302 nan 4.420 nan 0.000 0.216 637 P C 1.822 178.993 177.300 -0.216 0.000 1.151 637 P CA 2.566 65.568 63.100 -0.163 0.000 0.953 637 P CB 0.073 31.668 31.700 -0.175 0.000 0.789 638 G N -0.124 108.400 108.800 -0.460 0.000 2.679 638 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.217 638 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.217 638 G C 1.058 175.876 174.900 -0.136 0.000 1.267 638 G CA 1.493 46.181 45.100 -0.687 0.000 0.799 638 G HN 0.544 nan 8.290 nan 0.000 0.606 639 N N -0.223 118.426 118.700 -0.084 0.000 2.383 639 N HA 0.090 4.825 4.740 -0.008 0.000 0.192 639 N C 0.014 175.557 175.510 0.056 0.000 1.141 639 N CA 0.213 53.362 53.050 0.164 0.000 0.851 639 N CB -0.001 38.644 38.487 0.264 0.000 0.976 639 N HN 0.238 nan 8.380 nan 0.000 0.465 640 K N 0.146 120.540 120.400 -0.011 0.000 3.490 640 K HA -0.210 4.105 4.320 -0.008 0.000 0.273 640 K C -0.796 175.824 176.600 0.033 0.000 0.916 640 K CA 0.273 56.560 56.287 -0.000 0.000 0.718 640 K CB -1.277 31.226 32.500 0.005 0.000 1.477 640 K HN 0.555 nan 8.250 nan 0.000 0.452 641 A N 1.035 123.881 122.820 0.044 0.000 2.355 641 A HA 0.610 4.925 4.320 -0.008 0.000 0.324 641 A C -1.378 176.295 177.584 0.149 0.000 1.117 641 A CA -0.603 51.483 52.037 0.081 0.000 0.785 641 A CB 0.831 19.866 19.000 0.058 0.000 1.254 641 A HN 0.335 nan 8.150 nan 0.000 0.453 642 Y N 2.237 122.542 120.300 0.008 0.000 2.356 642 Y HA 0.635 5.179 4.550 -0.010 0.000 0.334 642 Y C -0.864 175.048 175.900 0.020 0.000 0.958 642 Y CA -0.962 57.156 58.100 0.029 0.000 1.196 642 Y CB 0.827 39.299 38.460 0.019 0.000 1.137 642 Y HN 0.496 nan 8.280 nan 0.000 0.485 643 I N 5.963 126.402 120.570 -0.218 0.000 2.382 643 I HA 0.259 4.425 4.170 -0.008 0.000 0.286 643 I C -0.346 175.600 176.117 -0.286 0.000 1.002 643 I CA -0.778 60.363 61.300 -0.266 0.000 1.135 643 I CB 1.661 39.557 38.000 -0.173 0.000 1.288 643 I HN 0.554 nan 8.210 nan 0.000 0.448 644 E N 5.904 125.945 120.200 -0.265 0.000 2.354 644 E HA 0.167 4.513 4.350 -0.008 0.000 0.269 644 E C -1.343 175.419 176.600 0.271 0.000 1.036 644 E CA -0.097 56.260 56.400 -0.072 0.000 0.876 644 E CB 1.413 31.091 29.700 -0.036 0.000 1.009 644 E HN 0.472 nan 8.360 nan 0.000 0.416 645 W N 4.500 125.804 121.300 0.007 0.000 3.097 645 W HA 0.044 4.701 4.660 -0.005 0.000 0.325 645 W C -0.958 175.487 176.519 -0.124 0.000 1.056 645 W CA -0.721 56.595 57.345 -0.049 0.000 1.254 645 W CB 1.024 30.469 29.460 -0.025 0.000 1.202 645 W HN 0.540 nan 8.180 nan 0.000 0.400 646 T N 1.651 115.992 114.554 -0.356 0.000 2.419 646 T HA -0.174 4.172 4.350 -0.008 0.000 0.229 646 T C -0.252 174.319 174.700 -0.215 0.000 1.095 646 T CA 0.708 62.635 62.100 -0.289 0.000 1.402 646 T CB 0.159 68.787 68.868 -0.399 0.000 1.078 646 T HN 0.315 nan 8.240 nan 0.000 0.485 647 D N 3.860 124.268 120.400 0.014 0.000 2.373 647 D HA 0.328 4.963 4.640 -0.008 0.000 0.227 647 D C -1.625 174.739 176.300 0.105 0.000 1.091 647 D CA -2.763 51.326 54.000 0.147 0.000 0.840 647 D CB 1.807 42.831 40.800 0.374 0.000 1.060 647 D HN 0.119 nan 8.370 nan 0.000 0.502 648 P HA -0.053 nan 4.420 nan 0.000 0.217 648 P C 1.684 179.039 177.300 0.093 0.000 1.150 648 P CA 0.754 63.893 63.100 0.064 0.000 0.832 648 P CB 0.361 32.097 31.700 0.059 0.000 0.787 649 I N -1.157 119.493 120.570 0.133 0.000 2.118 649 I HA -0.286 3.880 4.170 -0.008 0.000 0.241 649 I C 2.032 178.212 176.117 0.106 0.000 1.070 649 I CA 1.805 63.176 61.300 0.118 0.000 1.327 649 I CB -1.291 36.790 38.000 0.134 0.000 1.034 649 I HN 0.005 nan 8.210 nan 0.000 0.405 650 T N 0.273 114.902 114.554 0.124 0.000 2.803 650 T HA -0.219 4.126 4.350 -0.008 0.000 0.269 650 T C 1.855 176.608 174.700 0.088 0.000 1.052 650 T CA 1.423 63.591 62.100 0.112 0.000 1.136 650 T CB -0.173 68.774 68.868 0.133 0.000 0.864 650 T HN 0.160 nan 8.240 nan 0.000 0.467 651 K N 1.585 122.029 120.400 0.074 0.000 2.015 651 K HA -0.048 4.267 4.320 -0.008 0.000 0.216 651 K C 2.002 178.634 176.600 0.052 0.000 1.052 651 K CA 1.621 57.939 56.287 0.052 0.000 0.937 651 K CB -0.485 32.037 32.500 0.036 0.000 0.719 651 K HN 0.295 nan 8.250 nan 0.000 0.446 652 A N 0.037 122.889 122.820 0.055 0.000 2.259 652 A HA -0.015 4.300 4.320 -0.008 0.000 0.208 652 A C 1.734 179.348 177.584 0.049 0.000 1.201 652 A CA 0.698 52.764 52.037 0.048 0.000 0.824 652 A CB -0.383 18.647 19.000 0.049 0.000 0.838 652 A HN 0.330 nan 8.150 nan 0.000 0.485 653 K N 0.364 120.802 120.400 0.064 0.000 2.057 653 K HA -0.047 4.268 4.320 -0.008 0.000 0.206 653 K C 1.519 178.154 176.600 0.057 0.000 1.050 653 K CA 1.304 57.633 56.287 0.070 0.000 0.935 653 K CB -0.287 32.275 32.500 0.104 0.000 0.715 653 K HN 0.494 nan 8.250 nan 0.000 0.439 654 I N 1.662 122.272 120.570 0.067 0.000 2.300 654 I HA -0.315 3.850 4.170 -0.008 0.000 0.252 654 I C 0.518 176.629 176.117 -0.010 0.000 1.119 654 I CA 1.517 62.849 61.300 0.053 0.000 1.384 654 I CB -0.342 37.693 38.000 0.057 0.000 1.062 654 I HN 0.300 nan 8.210 nan 0.000 0.426 655 N N 0.046 118.737 118.700 -0.015 0.000 2.458 655 N HA 0.145 4.881 4.740 -0.008 0.000 0.274 655 N C -0.696 174.779 175.510 -0.059 0.000 1.242 655 N CA -0.083 52.938 53.050 -0.047 0.000 0.904 655 N CB 0.699 39.169 38.487 -0.029 0.000 1.206 655 N HN 0.071 nan 8.380 nan 0.000 0.510 656 T N 0.990 115.503 114.554 -0.067 0.000 2.841 656 T HA 0.262 4.607 4.350 -0.008 0.000 0.285 656 T C -0.100 174.517 174.700 -0.138 0.000 0.991 656 T CA -0.522 61.537 62.100 -0.068 0.000 0.966 656 T CB 2.020 70.892 68.868 0.006 0.000 0.962 656 T HN 0.158 nan 8.240 nan 0.000 0.438 657 I N 6.213 126.631 120.570 -0.255 0.000 2.618 657 I HA 0.219 4.385 4.170 -0.008 0.000 0.284 657 I C -1.764 174.267 176.117 -0.143 0.000 1.146 657 I CA -1.959 59.137 61.300 -0.341 0.000 1.425 657 I CB 1.085 38.663 38.000 -0.704 0.000 1.383 657 I HN 0.368 nan 8.210 nan 0.000 0.562 658 P HA 0.073 nan 4.420 nan 0.000 0.271 658 P C -0.868 176.466 177.300 0.057 0.000 1.244 658 P CA -0.158 62.925 63.100 -0.030 0.000 0.793 658 P CB 0.298 31.965 31.700 -0.055 0.000 0.984 659 T N -3.300 111.269 114.554 0.026 0.000 2.929 659 T HA 0.182 4.528 4.350 -0.008 0.000 0.284 659 T C 1.429 176.197 174.700 0.113 0.000 1.014 659 T CA -0.446 61.665 62.100 0.019 0.000 1.051 659 T CB 0.984 69.758 68.868 -0.156 0.000 1.028 659 T HN 0.423 nan 8.240 nan 0.000 0.485 660 S N 1.434 117.217 115.700 0.139 0.000 2.380 660 S HA -0.261 4.205 4.470 -0.008 0.000 0.229 660 S C 2.317 177.033 174.600 0.192 0.000 1.050 660 S CA 1.931 60.244 58.200 0.188 0.000 1.100 660 S CB -1.124 62.163 63.200 0.145 0.000 0.984 660 S HN 0.957 nan 8.310 nan 0.000 0.434 661 A N 0.559 123.440 122.820 0.102 0.000 2.015 661 A HA -0.030 4.286 4.320 -0.008 0.000 0.219 661 A C 2.092 179.716 177.584 0.067 0.000 1.163 661 A CA 1.561 53.637 52.037 0.064 0.000 0.646 661 A CB -0.683 18.330 19.000 0.022 0.000 0.806 661 A HN 0.766 nan 8.150 nan 0.000 0.448 662 E N -1.304 118.948 120.200 0.087 0.000 2.150 662 E HA -0.158 4.188 4.350 -0.008 0.000 0.193 662 E C 1.653 178.367 176.600 0.190 0.000 0.985 662 E CA 0.994 57.451 56.400 0.096 0.000 0.814 662 E CB -0.173 29.575 29.700 0.080 0.000 0.752 662 E HN 0.591 nan 8.360 nan 0.000 0.466 663 F N 1.579 121.564 119.950 0.059 0.000 2.053 663 F HA -0.098 4.425 4.527 -0.007 0.000 0.292 663 F C 2.073 177.914 175.800 0.069 0.000 1.125 663 F CA 1.183 59.250 58.000 0.112 0.000 1.193 663 F CB -0.696 38.351 39.000 0.078 0.000 0.996 663 F HN -0.070 nan 8.300 nan 0.000 0.470 664 I N 0.302 120.825 120.570 -0.078 0.000 2.091 664 I HA -0.437 3.729 4.170 -0.008 0.000 0.240 664 I C 2.430 178.425 176.117 -0.204 0.000 1.046 664 I CA 1.817 62.980 61.300 -0.229 0.000 1.306 664 I CB -0.591 37.370 38.000 -0.066 0.000 1.018 664 I HN 0.123 nan 8.210 nan 0.000 0.404 665 K N 1.208 121.546 120.400 -0.104 0.000 2.015 665 K HA -0.255 4.060 4.320 -0.008 0.000 0.220 665 K C 1.658 178.141 176.600 -0.195 0.000 1.055 665 K CA 2.337 58.557 56.287 -0.113 0.000 0.951 665 K CB -0.659 31.804 32.500 -0.061 0.000 0.725 665 K HN 0.393 nan 8.250 nan 0.000 0.449 666 N N -0.082 118.479 118.700 -0.231 0.000 2.137 666 N HA -0.193 4.542 4.740 -0.008 0.000 0.190 666 N C 1.676 176.824 175.510 -0.603 0.000 1.017 666 N CA 1.163 53.933 53.050 -0.466 0.000 0.859 666 N CB -0.163 37.898 38.487 -0.709 0.000 1.002 666 N HN 0.073 nan 8.380 nan 0.000 0.428 667 L N 0.167 121.083 121.223 -0.511 0.000 1.988 667 L HA -0.154 4.181 4.340 -0.008 0.000 0.207 667 L C 2.641 179.351 176.870 -0.267 0.000 1.071 667 L CA 0.931 55.532 54.840 -0.399 0.000 0.744 667 L CB -0.822 41.046 42.059 -0.318 0.000 0.893 667 L HN 0.181 nan 8.230 nan 0.000 0.433 668 S N -0.825 114.744 115.700 -0.219 0.000 2.423 668 S HA -0.262 4.203 4.470 -0.008 0.000 0.238 668 S C 2.196 176.699 174.600 -0.161 0.000 1.028 668 S CA 1.933 60.039 58.200 -0.156 0.000 1.000 668 S CB -0.205 62.917 63.200 -0.130 0.000 0.797 668 S HN 0.478 nan 8.310 nan 0.000 0.487 669 S N 0.943 116.512 115.700 -0.220 0.000 2.317 669 S HA 0.054 4.519 4.470 -0.008 0.000 0.212 669 S C 1.763 176.236 174.600 -0.212 0.000 1.030 669 S CA 1.102 59.178 58.200 -0.208 0.000 0.970 669 S CB -0.716 62.338 63.200 -0.243 0.000 0.928 669 S HN 0.632 nan 8.310 nan 0.000 0.451 670 I N 1.658 122.036 120.570 -0.321 0.000 2.367 670 I HA -0.264 3.901 4.170 -0.008 0.000 0.256 670 I C 2.757 178.807 176.117 -0.111 0.000 1.132 670 I CA 1.419 62.531 61.300 -0.314 0.000 1.397 670 I CB -0.567 37.012 38.000 -0.701 0.000 1.074 670 I HN 0.339 nan 8.210 nan 0.000 0.435 671 R N 1.098 121.564 120.500 -0.057 0.000 2.088 671 R HA -0.141 4.194 4.340 -0.008 0.000 0.232 671 R C 2.379 178.661 176.300 -0.029 0.000 1.136 671 R CA 1.338 57.445 56.100 0.011 0.000 0.926 671 R CB -0.172 30.107 30.300 -0.035 0.000 0.837 671 R HN 0.093 nan 8.270 nan 0.000 0.429 672 R N 0.383 120.847 120.500 -0.061 0.000 2.397 672 R HA -0.053 4.282 4.340 -0.008 0.000 0.213 672 R C 1.774 178.041 176.300 -0.055 0.000 1.102 672 R CA 0.780 56.846 56.100 -0.058 0.000 1.040 672 R CB -0.501 29.759 30.300 -0.067 0.000 0.844 672 R HN 0.253 nan 8.270 nan 0.000 0.478 673 S N -0.639 115.025 115.700 -0.059 0.000 2.650 673 S HA 0.034 4.500 4.470 -0.008 0.000 0.182 673 S C 0.359 174.942 174.600 -0.027 0.000 0.832 673 S CA 0.298 58.464 58.200 -0.057 0.000 0.860 673 S CB -0.152 62.995 63.200 -0.089 0.000 0.818 673 S HN 0.364 nan 8.310 nan 0.000 0.600 674 S N 2.207 117.904 115.700 -0.005 0.000 2.510 674 S HA 0.280 4.745 4.470 -0.008 0.000 0.279 674 S C 0.055 174.672 174.600 0.028 0.000 1.284 674 S CA -0.361 57.855 58.200 0.028 0.000 1.059 674 S CB 0.436 63.685 63.200 0.081 0.000 0.901 674 S HN 0.453 nan 8.310 nan 0.000 0.491 675 N N 2.237 120.942 118.700 0.008 0.000 2.585 675 N HA 0.173 4.908 4.740 -0.008 0.000 0.213 675 N C -0.286 175.221 175.510 -0.006 0.000 1.385 675 N CA 0.483 53.530 53.050 -0.004 0.000 0.871 675 N CB -0.775 37.705 38.487 -0.012 0.000 1.154 675 N HN 0.822 nan 8.380 nan 0.000 0.474 676 V N -1.298 118.625 119.914 0.015 0.000 2.577 676 V HA 0.770 4.886 4.120 -0.008 0.000 0.303 676 V C 0.776 176.835 176.094 -0.058 0.000 1.042 676 V CA -0.821 61.462 62.300 -0.028 0.000 0.872 676 V CB 1.612 33.416 31.823 -0.032 0.000 0.998 676 V HN 0.110 nan 8.190 nan 0.000 0.423 677 G N 1.722 110.425 108.800 -0.162 0.000 2.504 677 G HA2 0.527 4.482 3.960 -0.008 0.000 0.288 677 G HA3 0.527 4.482 3.960 -0.008 0.000 0.288 677 G C 1.008 175.560 174.900 -0.579 0.000 1.182 677 G CA 0.340 45.275 45.100 -0.276 0.000 0.894 677 G HN 1.499 nan 8.290 nan 0.000 0.521 678 V N -0.333 119.106 119.914 -0.791 0.000 2.313 678 V HA -0.144 3.972 4.120 -0.008 0.000 0.253 678 V C 0.961 176.910 176.094 -0.240 0.000 1.070 678 V CA 1.969 63.890 62.300 -0.632 0.000 1.057 678 V CB -1.972 29.805 31.823 -0.077 0.000 0.653 678 V HN 0.745 nan 8.190 nan 0.000 0.450 679 Y N -0.728 119.477 120.300 -0.158 0.000 2.425 679 Y HA 0.772 5.318 4.550 -0.007 0.000 0.344 679 Y C -0.384 175.470 175.900 -0.077 0.000 0.969 679 Y CA -2.452 55.590 58.100 -0.097 0.000 1.052 679 Y CB 1.242 39.659 38.460 -0.070 0.000 1.215 679 Y HN -0.026 nan 8.280 nan 0.000 0.451 680 K N 1.656 122.130 120.400 0.123 0.000 2.087 680 K HA 0.224 4.540 4.320 -0.008 0.000 0.255 680 K C -1.162 175.543 176.600 0.174 0.000 0.988 680 K CA -0.738 55.591 56.287 0.071 0.000 0.915 680 K CB 0.935 33.450 32.500 0.025 0.000 1.043 680 K HN 0.910 nan 8.250 nan 0.000 0.457 681 D N 1.696 122.165 120.400 0.116 0.000 2.422 681 D HA 0.133 4.768 4.640 -0.008 0.000 0.227 681 D C -0.982 175.364 176.300 0.077 0.000 1.190 681 D CA 0.191 54.262 54.000 0.119 0.000 0.905 681 D CB 0.289 41.142 40.800 0.087 0.000 1.034 681 D HN 0.547 nan 8.370 nan 0.000 0.507 682 S N 0.886 116.635 115.700 0.081 0.000 2.776 682 S HA 0.655 5.120 4.470 -0.008 0.000 0.292 682 S C 1.008 175.642 174.600 0.056 0.000 1.187 682 S CA -0.384 57.850 58.200 0.057 0.000 0.834 682 S CB 1.142 64.371 63.200 0.048 0.000 1.199 682 S HN 0.199 nan 8.310 nan 0.000 0.514 683 G N -0.565 108.257 108.800 0.037 0.000 2.662 683 G HA2 0.326 4.281 3.960 -0.008 0.000 0.212 683 G HA3 0.326 4.281 3.960 -0.008 0.000 0.212 683 G C 0.522 175.434 174.900 0.020 0.000 1.141 683 G CA 0.541 45.656 45.100 0.025 0.000 0.797 683 G HN 1.273 nan 8.290 nan 0.000 0.531 684 D N 0.897 121.313 120.400 0.027 0.000 2.571 684 D HA 0.217 4.852 4.640 -0.008 0.000 0.231 684 D C 1.100 177.419 176.300 0.032 0.000 1.133 684 D CA -0.032 53.981 54.000 0.023 0.000 0.862 684 D CB 0.386 41.204 40.800 0.029 0.000 1.179 684 D HN 0.047 nan 8.370 nan 0.000 0.474 685 K N 0.703 121.105 120.400 0.004 0.000 2.444 685 K HA 0.056 4.371 4.320 -0.008 0.000 0.193 685 K C 0.566 177.194 176.600 0.046 0.000 1.024 685 K CA 0.169 56.447 56.287 -0.015 0.000 1.077 685 K CB 0.621 33.063 32.500 -0.097 0.000 0.833 685 K HN 0.528 nan 8.250 nan 0.000 0.517 686 D N 0.389 120.822 120.400 0.054 0.000 2.277 686 D HA -0.071 4.564 4.640 -0.008 0.000 0.209 686 D C 1.656 178.009 176.300 0.089 0.000 0.970 686 D CA 0.516 54.553 54.000 0.063 0.000 0.874 686 D CB 0.450 41.270 40.800 0.032 0.000 0.982 686 D HN 0.052 nan 8.370 nan 0.000 0.504 687 E N 0.468 120.725 120.200 0.094 0.000 2.038 687 E HA -0.149 4.197 4.350 -0.008 0.000 0.195 687 E C 1.832 178.501 176.600 0.115 0.000 1.000 687 E CA 0.674 57.136 56.400 0.102 0.000 0.803 687 E CB -0.497 29.267 29.700 0.107 0.000 0.750 687 E HN 0.278 nan 8.360 nan 0.000 0.448 688 F N 0.720 120.644 119.950 -0.043 0.000 2.027 688 F HA -0.327 4.196 4.527 -0.007 0.000 0.297 688 F C 2.105 177.851 175.800 -0.089 0.000 1.129 688 F CA 2.257 60.201 58.000 -0.094 0.000 1.195 688 F CB -0.760 38.199 39.000 -0.069 0.000 0.960 688 F HN 0.104 nan 8.300 nan 0.000 0.485 689 A N 0.654 123.721 122.820 0.412 0.000 1.893 689 A HA -0.394 3.921 4.320 -0.008 0.000 0.222 689 A C 2.212 179.812 177.584 0.028 0.000 1.309 689 A CA 2.817 54.990 52.037 0.225 0.000 0.681 689 A CB -1.289 17.793 19.000 0.137 0.000 0.842 689 A HN 0.575 nan 8.150 nan 0.000 0.468 690 K N -0.702 119.709 120.400 0.018 0.000 2.034 690 K HA -0.245 4.070 4.320 -0.008 0.000 0.214 690 K C 2.321 178.896 176.600 -0.042 0.000 1.051 690 K CA 1.908 58.192 56.287 -0.004 0.000 0.931 690 K CB -0.266 32.252 32.500 0.030 0.000 0.715 690 K HN 0.596 nan 8.250 nan 0.000 0.446 691 K N 1.380 121.689 120.400 -0.153 0.000 1.971 691 K HA -0.286 4.029 4.320 -0.008 0.000 0.221 691 K C 2.074 178.461 176.600 -0.356 0.000 1.050 691 K CA 2.119 58.155 56.287 -0.419 0.000 0.967 691 K CB -0.211 31.703 32.500 -0.976 0.000 0.733 691 K HN -0.066 nan 8.250 nan 0.000 0.445 692 E N 0.652 120.546 120.200 -0.510 0.000 2.164 692 E HA -0.235 4.110 4.350 -0.008 0.000 0.206 692 E C 1.964 178.452 176.600 -0.187 0.000 1.032 692 E CA 1.869 58.032 56.400 -0.395 0.000 0.832 692 E CB -0.531 28.951 29.700 -0.364 0.000 0.742 692 E HN 0.377 nan 8.360 nan 0.000 0.460 693 S N -1.114 114.511 115.700 -0.125 0.000 2.356 693 S HA -0.145 4.321 4.470 -0.008 0.000 0.223 693 S C 2.099 176.679 174.600 -0.033 0.000 1.032 693 S CA 1.645 59.798 58.200 -0.078 0.000 1.005 693 S CB -0.498 62.667 63.200 -0.058 0.000 0.867 693 S HN 0.318 nan 8.310 nan 0.000 0.449 694 V N 0.334 120.283 119.914 0.059 0.000 2.515 694 V HA 0.023 4.139 4.120 -0.008 0.000 0.250 694 V C 2.235 178.420 176.094 0.152 0.000 1.058 694 V CA 2.161 64.596 62.300 0.225 0.000 1.064 694 V CB -0.988 31.036 31.823 0.335 0.000 0.675 694 V HN 0.493 nan 8.190 nan 0.000 0.461 695 K N 0.394 120.807 120.400 0.021 0.000 2.280 695 K HA -0.149 4.166 4.320 -0.008 0.000 0.202 695 K C 2.130 178.704 176.600 -0.044 0.000 1.047 695 K CA 1.406 57.688 56.287 -0.008 0.000 0.942 695 K CB -0.069 32.378 32.500 -0.088 0.000 0.739 695 K HN 0.594 nan 8.250 nan 0.000 0.457 696 K N 0.156 120.487 120.400 -0.115 0.000 2.076 696 K HA 0.006 4.321 4.320 -0.008 0.000 0.204 696 K C 2.036 178.361 176.600 -0.458 0.000 1.051 696 K CA 1.008 57.118 56.287 -0.294 0.000 0.949 696 K CB 0.039 32.329 32.500 -0.350 0.000 0.726 696 K HN 0.143 nan 8.250 nan 0.000 0.443 697 I N 1.239 121.655 120.570 -0.257 0.000 2.353 697 I HA -0.189 3.976 4.170 -0.008 0.000 0.248 697 I C 2.491 178.570 176.117 -0.064 0.000 1.119 697 I CA 0.768 61.934 61.300 -0.225 0.000 1.417 697 I CB -0.460 37.454 38.000 -0.143 0.000 1.078 697 I HN 0.080 nan 8.210 nan 0.000 0.421 698 A N 1.260 124.152 122.820 0.119 0.000 1.986 698 A HA -0.149 4.166 4.320 -0.008 0.000 0.220 698 A C 2.319 179.977 177.584 0.123 0.000 1.171 698 A CA 2.068 54.234 52.037 0.215 0.000 0.640 698 A CB -1.279 17.854 19.000 0.221 0.000 0.811 698 A HN 0.487 nan 8.150 nan 0.000 0.451 699 G N -1.684 107.154 108.800 0.064 0.000 2.551 699 G HA2 -0.097 3.859 3.960 -0.008 0.000 0.214 699 G HA3 -0.097 3.859 3.960 -0.008 0.000 0.214 699 G C 1.381 176.413 174.900 0.220 0.000 1.250 699 G CA 0.759 45.932 45.100 0.122 0.000 0.825 699 G HN 0.562 nan 8.290 nan 0.000 0.549 700 Y N 0.654 120.961 120.300 0.012 0.000 2.136 700 Y HA -0.313 4.232 4.550 -0.008 0.000 0.271 700 Y C 2.863 178.773 175.900 0.015 0.000 1.252 700 Y CA 0.872 58.965 58.100 -0.011 0.000 1.117 700 Y CB -0.402 38.020 38.460 -0.064 0.000 0.932 700 Y HN 0.085 nan 8.280 nan 0.000 0.512 701 L N -0.339 120.984 121.223 0.168 0.000 1.976 701 L HA -0.262 4.073 4.340 -0.008 0.000 0.209 701 L C 2.785 179.791 176.870 0.226 0.000 1.071 701 L CA 1.671 56.585 54.840 0.124 0.000 0.746 701 L CB -0.935 41.147 42.059 0.038 0.000 0.890 701 L HN 0.261 nan 8.230 nan 0.000 0.432 702 S N -0.283 115.538 115.700 0.202 0.000 2.420 702 S HA -0.225 4.240 4.470 -0.008 0.000 0.237 702 S C 1.426 176.145 174.600 0.199 0.000 1.023 702 S CA 1.886 60.211 58.200 0.207 0.000 0.991 702 S CB -0.421 62.869 63.200 0.150 0.000 0.792 702 S HN 0.416 nan 8.310 nan 0.000 0.488 703 D N -0.399 120.104 120.400 0.172 0.000 2.234 703 D HA 0.029 4.665 4.640 -0.008 0.000 0.205 703 D C 1.429 177.772 176.300 0.072 0.000 0.962 703 D CA 0.833 54.898 54.000 0.108 0.000 0.855 703 D CB -0.592 40.258 40.800 0.084 0.000 0.951 703 D HN 0.647 nan 8.370 nan 0.000 0.500 704 Y N 0.618 120.887 120.300 -0.052 0.000 2.097 704 Y HA -0.232 4.313 4.550 -0.008 0.000 0.282 704 Y C 0.579 176.316 175.900 -0.272 0.000 1.152 704 Y CA 1.381 59.354 58.100 -0.211 0.000 1.136 704 Y CB -0.251 38.000 38.460 -0.348 0.000 0.975 704 Y HN -0.088 nan 8.280 nan 0.000 0.498 705 Y N 1.682 122.143 120.300 0.268 0.000 2.851 705 Y HA 0.115 4.661 4.550 -0.007 0.000 0.369 705 Y C -0.080 175.853 175.900 0.055 0.000 1.226 705 Y CA -0.557 57.641 58.100 0.163 0.000 1.949 705 Y CB -0.752 37.807 38.460 0.165 0.000 2.059 705 Y HN 0.079 nan 8.280 nan 0.000 0.420 706 N N -0.253 118.482 118.700 0.058 0.000 2.421 706 N HA 0.118 4.853 4.740 -0.008 0.000 0.285 706 N C 0.584 176.095 175.510 0.000 0.000 1.027 706 N CA -0.097 52.965 53.050 0.020 0.000 0.918 706 N CB 1.582 40.041 38.487 -0.048 0.000 1.152 706 N HN 0.142 nan 8.380 nan 0.000 0.485 707 S N 1.760 117.478 115.700 0.030 0.000 2.481 707 S HA -0.017 4.449 4.470 -0.008 0.000 0.231 707 S C 1.297 175.953 174.600 0.094 0.000 0.996 707 S CA 0.709 58.940 58.200 0.051 0.000 0.942 707 S CB -0.002 63.227 63.200 0.049 0.000 0.768 707 S HN 0.713 nan 8.310 nan 0.000 0.520 708 A N 1.304 124.115 122.820 -0.015 0.000 2.302 708 A HA 0.195 4.511 4.320 -0.008 0.000 0.219 708 A C 1.309 178.618 177.584 -0.457 0.000 1.243 708 A CA -0.089 51.865 52.037 -0.137 0.000 0.856 708 A CB -0.599 18.295 19.000 -0.177 0.000 0.893 708 A HN 0.511 nan 8.150 nan 0.000 0.491 709 N N -0.078 118.424 118.700 -0.330 0.000 2.521 709 N HA -0.113 4.622 4.740 -0.008 0.000 0.188 709 N C 1.495 176.823 175.510 -0.303 0.000 1.146 709 N CA 0.505 53.275 53.050 -0.468 0.000 0.893 709 N CB -0.091 38.254 38.487 -0.236 0.000 0.975 709 N HN 0.849 nan 8.380 nan 0.000 0.451 710 H N 0.805 119.744 119.070 -0.219 0.000 2.448 710 H HA -0.011 4.540 4.556 -0.008 0.000 0.292 710 H C 1.698 177.021 175.328 -0.009 0.000 1.035 710 H CA 0.587 56.588 56.048 -0.078 0.000 1.349 710 H CB -0.250 29.484 29.762 -0.046 0.000 1.425 710 H HN 0.291 nan 8.280 nan 0.000 0.539 711 I N -1.876 118.308 120.570 -0.642 0.000 3.620 711 I HA 0.213 4.379 4.170 -0.008 0.000 0.305 711 I C -0.181 176.135 176.117 0.330 0.000 1.243 711 I CA 0.063 61.231 61.300 -0.219 0.000 1.196 711 I CB -0.736 37.109 38.000 -0.259 0.000 1.004 711 I HN -0.059 nan 8.210 nan 0.000 0.487 712 F N 0.931 120.826 119.950 -0.092 0.000 2.613 712 F HA 0.490 5.013 4.527 -0.007 0.000 0.342 712 F C 0.819 176.615 175.800 -0.007 0.000 1.066 712 F CA -1.441 56.535 58.000 -0.039 0.000 1.002 712 F CB 1.836 40.817 39.000 -0.031 0.000 1.319 712 F HN -0.031 nan 8.300 nan 0.000 0.495 713 S N 0.150 115.963 115.700 0.188 0.000 2.554 713 S HA 0.146 4.611 4.470 -0.008 0.000 0.278 713 S C 0.404 175.071 174.600 0.112 0.000 1.242 713 S CA -0.765 57.500 58.200 0.108 0.000 1.051 713 S CB 1.844 65.073 63.200 0.049 0.000 0.986 713 S HN 0.579 nan 8.310 nan 0.000 0.502 714 Q N 1.263 121.117 119.800 0.090 0.000 2.182 714 Q HA -0.247 4.089 4.340 -0.008 0.000 0.213 714 Q C 1.921 177.972 176.000 0.085 0.000 1.000 714 Q CA 2.440 58.294 55.803 0.085 0.000 0.889 714 Q CB -0.637 28.146 28.738 0.075 0.000 0.932 714 Q HN 0.992 nan 8.270 nan 0.000 0.415 715 E N 0.183 120.425 120.200 0.069 0.000 2.013 715 E HA -0.249 4.096 4.350 -0.008 0.000 0.202 715 E C 1.837 178.484 176.600 0.078 0.000 1.018 715 E CA 2.072 58.508 56.400 0.059 0.000 0.834 715 E CB -0.312 29.406 29.700 0.029 0.000 0.770 715 E HN 0.276 nan 8.360 nan 0.000 0.459 716 K N 0.313 120.760 120.400 0.078 0.000 2.034 716 K HA -0.252 4.063 4.320 -0.008 0.000 0.214 716 K C 2.166 178.872 176.600 0.176 0.000 1.051 716 K CA 2.265 58.620 56.287 0.113 0.000 0.931 716 K CB -0.137 32.397 32.500 0.058 0.000 0.715 716 K HN 0.056 nan 8.250 nan 0.000 0.446 717 K N -0.032 120.477 120.400 0.181 0.000 2.117 717 K HA -0.285 4.030 4.320 -0.008 0.000 0.215 717 K C 2.207 178.843 176.600 0.060 0.000 1.053 717 K CA 2.276 58.631 56.287 0.114 0.000 0.935 717 K CB -0.247 32.294 32.500 0.069 0.000 0.719 717 K HN 0.230 nan 8.250 nan 0.000 0.460 718 R N 0.854 121.405 120.500 0.085 0.000 2.070 718 R HA -0.117 4.218 4.340 -0.008 0.000 0.233 718 R C 2.366 178.765 176.300 0.165 0.000 1.137 718 R CA 1.521 57.677 56.100 0.094 0.000 0.945 718 R CB -0.217 30.149 30.300 0.110 0.000 0.845 718 R HN 0.151 nan 8.270 nan 0.000 0.430 719 K N 0.687 121.216 120.400 0.215 0.000 1.963 719 K HA -0.164 4.152 4.320 -0.008 0.000 0.216 719 K C 2.047 178.895 176.600 0.413 0.000 1.045 719 K CA 1.466 57.980 56.287 0.379 0.000 0.954 719 K CB -0.505 32.169 32.500 0.290 0.000 0.732 719 K HN -0.022 nan 8.250 nan 0.000 0.442 720 I N 1.253 122.029 120.570 0.342 0.000 2.182 720 I HA -0.405 3.760 4.170 -0.008 0.000 0.248 720 I C 1.777 177.959 176.117 0.108 0.000 1.073 720 I CA 1.785 63.242 61.300 0.261 0.000 1.335 720 I CB -0.196 37.956 38.000 0.253 0.000 1.031 720 I HN 0.103 nan 8.210 nan 0.000 0.420 721 S N -0.188 115.512 115.700 -0.001 0.000 2.406 721 S HA 0.085 4.551 4.470 -0.008 0.000 0.224 721 S C 1.957 176.552 174.600 -0.008 0.000 1.030 721 S CA 1.081 59.143 58.200 -0.230 0.000 0.958 721 S CB -0.290 62.564 63.200 -0.576 0.000 0.811 721 S HN 0.481 nan 8.310 nan 0.000 0.489 722 I N 0.536 121.189 120.570 0.139 0.000 2.361 722 I HA -0.187 3.978 4.170 -0.008 0.000 0.251 722 I C 2.040 178.218 176.117 0.103 0.000 1.133 722 I CA 1.160 62.581 61.300 0.202 0.000 1.413 722 I CB -0.249 37.983 38.000 0.386 0.000 1.073 722 I HN 0.217 nan 8.210 nan 0.000 0.424 723 F N 1.807 121.674 119.950 -0.139 0.000 2.074 723 F HA -0.100 4.423 4.527 -0.008 0.000 0.293 723 F C 2.695 178.398 175.800 -0.162 0.000 1.116 723 F CA 1.394 59.232 58.000 -0.270 0.000 1.212 723 F CB -0.386 38.469 39.000 -0.241 0.000 0.998 723 F HN -0.146 nan 8.300 nan 0.000 0.471 724 R N 0.380 120.827 120.500 -0.089 0.000 2.134 724 R HA -0.213 4.122 4.340 -0.008 0.000 0.248 724 R C 2.375 178.609 176.300 -0.110 0.000 1.143 724 R CA 1.413 57.413 56.100 -0.168 0.000 0.957 724 R CB -1.772 28.488 30.300 -0.066 0.000 0.867 724 R HN 0.498 nan 8.270 nan 0.000 0.441 725 G N 1.565 110.391 108.800 0.044 0.000 2.639 725 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.216 725 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.216 725 G C 1.590 176.446 174.900 -0.073 0.000 1.267 725 G CA 0.921 46.045 45.100 0.041 0.000 0.801 725 G HN 0.226 nan 8.290 nan 0.000 0.592 726 I N 0.694 121.205 120.570 -0.098 0.000 2.143 726 I HA -0.360 3.805 4.170 -0.008 0.000 0.245 726 I C 3.134 179.085 176.117 -0.277 0.000 1.068 726 I CA 1.781 63.006 61.300 -0.124 0.000 1.326 726 I CB -0.297 37.633 38.000 -0.116 0.000 1.028 726 I HN 0.342 nan 8.210 nan 0.000 0.412 727 Q N 0.088 119.592 119.800 -0.493 0.000 2.112 727 Q HA -0.270 4.066 4.340 -0.008 0.000 0.206 727 Q C 2.431 178.434 176.000 0.004 0.000 0.987 727 Q CA 1.939 57.432 55.803 -0.516 0.000 0.858 727 Q CB -0.317 27.815 28.738 -1.010 0.000 0.905 727 Q HN 0.660 nan 8.270 nan 0.000 0.420 728 A N 0.505 123.373 122.820 0.080 0.000 1.858 728 A HA -0.233 4.082 4.320 -0.008 0.000 0.216 728 A C 1.890 179.468 177.584 -0.011 0.000 1.190 728 A CA 1.462 53.572 52.037 0.122 0.000 0.617 728 A CB -1.165 17.839 19.000 0.007 0.000 0.827 728 A HN 0.531 nan 8.150 nan 0.000 0.443 729 Y N 1.081 121.284 120.300 -0.162 0.000 2.446 729 Y HA -0.243 4.303 4.550 -0.008 0.000 0.287 729 Y C 2.260 178.054 175.900 -0.178 0.000 1.159 729 Y CA 1.823 59.816 58.100 -0.178 0.000 1.297 729 Y CB -0.128 38.233 38.460 -0.164 0.000 0.974 729 Y HN 0.440 nan 8.280 nan 0.000 0.557 730 N N 0.092 118.749 118.700 -0.072 0.000 2.187 730 N HA -0.159 4.576 4.740 -0.008 0.000 0.190 730 N C 1.588 177.027 175.510 -0.119 0.000 1.052 730 N CA 1.197 54.180 53.050 -0.111 0.000 0.863 730 N CB -0.263 38.012 38.487 -0.354 0.000 1.041 730 N HN 0.251 nan 8.380 nan 0.000 0.447 731 E N 1.090 121.234 120.200 -0.094 0.000 2.339 731 E HA -0.154 4.192 4.350 -0.008 0.000 0.201 731 E C 1.861 178.371 176.600 -0.151 0.000 1.015 731 E CA 0.378 56.704 56.400 -0.123 0.000 0.841 731 E CB -0.103 29.477 29.700 -0.199 0.000 0.754 731 E HN 0.481 nan 8.360 nan 0.000 0.508 732 I N -0.200 120.265 120.570 -0.175 0.000 2.296 732 I HA -0.156 4.009 4.170 -0.008 0.000 0.242 732 I C 2.264 178.216 176.117 -0.275 0.000 1.087 732 I CA 0.655 61.835 61.300 -0.200 0.000 1.393 732 I CB -0.936 36.945 38.000 -0.199 0.000 1.093 732 I HN 0.045 nan 8.210 nan 0.000 0.421 733 E N 1.544 121.558 120.200 -0.309 0.000 2.219 733 E HA -0.252 4.093 4.350 -0.008 0.000 0.198 733 E C 1.797 178.317 176.600 -0.132 0.000 0.998 733 E CA 1.466 57.725 56.400 -0.235 0.000 0.818 733 E CB -0.245 29.370 29.700 -0.142 0.000 0.741 733 E HN 0.358 nan 8.360 nan 0.000 0.477 734 N N -1.438 117.184 118.700 -0.129 0.000 2.135 734 N HA -0.088 4.647 4.740 -0.008 0.000 0.186 734 N C 1.451 176.880 175.510 -0.134 0.000 1.027 734 N CA 1.364 54.358 53.050 -0.095 0.000 0.849 734 N CB 0.161 38.602 38.487 -0.076 0.000 1.002 734 N HN 0.028 nan 8.380 nan 0.000 0.425 735 V N 0.505 120.285 119.914 -0.223 0.000 2.488 735 V HA -0.079 4.036 4.120 -0.008 0.000 0.246 735 V C 2.082 178.004 176.094 -0.286 0.000 1.046 735 V CA 0.779 62.907 62.300 -0.287 0.000 1.053 735 V CB -0.513 31.021 31.823 -0.483 0.000 0.679 735 V HN 0.305 nan 8.190 nan 0.000 0.458 736 L N 0.191 121.235 121.223 -0.298 0.000 2.261 736 L HA -0.079 4.256 4.340 -0.008 0.000 0.216 736 L C 1.550 178.363 176.870 -0.095 0.000 1.114 736 L CA 1.826 56.557 54.840 -0.182 0.000 0.777 736 L CB -0.447 41.532 42.059 -0.133 0.000 0.910 736 L HN 0.165 nan 8.230 nan 0.000 0.440 737 K N -0.570 119.776 120.400 -0.091 0.000 3.147 737 K HA 0.268 4.584 4.320 -0.008 0.000 0.214 737 K C 0.163 176.734 176.600 -0.049 0.000 1.221 737 K CA 0.015 56.273 56.287 -0.047 0.000 1.117 737 K CB 0.613 33.096 32.500 -0.028 0.000 1.278 737 K HN 0.217 nan 8.250 nan 0.000 0.479 738 S N 0.136 115.799 115.700 -0.061 0.000 2.816 738 S HA 0.369 4.834 4.470 -0.008 0.000 0.253 738 S C 0.464 175.047 174.600 -0.028 0.000 1.055 738 S CA -0.341 57.829 58.200 -0.050 0.000 1.032 738 S CB 1.222 64.376 63.200 -0.077 0.000 1.270 738 S HN 0.293 nan 8.310 nan 0.000 0.587 739 K N -0.134 120.252 120.400 -0.023 0.000 2.868 739 K HA 0.292 4.607 4.320 -0.008 0.000 0.304 739 K C -0.233 176.359 176.600 -0.012 0.000 1.007 739 K CA -0.385 55.896 56.287 -0.011 0.000 1.123 739 K CB -0.055 32.443 32.500 -0.003 0.000 1.408 739 K HN 0.398 nan 8.250 nan 0.000 0.522 740 Q N 2.081 121.877 119.800 -0.007 0.000 3.141 740 Q HA 0.108 4.443 4.340 -0.008 0.000 0.304 740 Q C -0.435 175.558 176.000 -0.012 0.000 1.305 740 Q CA 0.115 55.915 55.803 -0.004 0.000 0.929 740 Q CB -1.168 27.570 28.738 -0.000 0.000 1.701 740 Q HN 0.361 nan 8.270 nan 0.000 0.483 741 I N -1.652 118.909 120.570 -0.015 0.000 2.587 741 I HA 0.297 4.462 4.170 -0.008 0.000 0.284 741 I C 0.694 176.832 176.117 0.035 0.000 1.134 741 I CA -0.628 60.658 61.300 -0.023 0.000 1.410 741 I CB 0.410 38.408 38.000 -0.003 0.000 1.392 741 I HN 0.073 nan 8.210 nan 0.000 0.545 742 A N 8.800 131.632 122.820 0.021 0.000 2.599 742 A HA 0.108 4.424 4.320 -0.008 0.000 0.240 742 A C -1.003 176.686 177.584 0.174 0.000 1.109 742 A CA -0.301 51.792 52.037 0.094 0.000 0.798 742 A CB -0.696 18.374 19.000 0.116 0.000 1.050 742 A HN 0.815 nan 8.150 nan 0.000 0.518 743 P HA -0.122 nan 4.420 nan 0.000 0.219 743 P C 0.913 178.329 177.300 0.193 0.000 1.154 743 P CA 1.337 64.527 63.100 0.151 0.000 0.826 743 P CB -0.112 31.646 31.700 0.097 0.000 0.795 744 E N 0.202 120.516 120.200 0.190 0.000 2.136 744 E HA -0.235 4.110 4.350 -0.008 0.000 0.202 744 E C 1.924 178.600 176.600 0.127 0.000 1.019 744 E CA 1.623 58.097 56.400 0.124 0.000 0.819 744 E CB -1.605 28.164 29.700 0.116 0.000 0.739 744 E HN 0.386 nan 8.360 nan 0.000 0.458 745 Y N 1.115 121.510 120.300 0.158 0.000 2.397 745 Y HA 0.068 4.613 4.550 -0.008 0.000 0.292 745 Y C 2.481 178.645 175.900 0.441 0.000 1.115 745 Y CA 0.507 58.789 58.100 0.303 0.000 1.208 745 Y CB -0.215 38.459 38.460 0.357 0.000 1.046 745 Y HN -0.042 nan 8.280 nan 0.000 0.552 746 K N 1.198 121.863 120.400 0.441 0.000 2.063 746 K HA -0.222 4.093 4.320 -0.008 0.000 0.208 746 K C 1.119 177.895 176.600 0.294 0.000 1.048 746 K CA 1.921 58.399 56.287 0.318 0.000 0.928 746 K CB -0.378 32.233 32.500 0.185 0.000 0.713 746 K HN 0.486 nan 8.250 nan 0.000 0.442 747 N N -0.456 118.388 118.700 0.239 0.000 2.051 747 N HA -0.202 4.534 4.740 -0.008 0.000 0.192 747 N C 1.821 177.479 175.510 0.246 0.000 1.049 747 N CA 1.437 54.602 53.050 0.191 0.000 0.845 747 N CB -0.438 38.122 38.487 0.122 0.000 1.031 747 N HN 0.141 nan 8.380 nan 0.000 0.425 748 Y N 1.358 121.700 120.300 0.070 0.000 2.002 748 Y HA -0.337 4.209 4.550 -0.006 0.000 0.268 748 Y C 1.879 177.838 175.900 0.099 0.000 1.177 748 Y CA 1.597 59.719 58.100 0.038 0.000 1.111 748 Y CB -0.978 37.376 38.460 -0.177 0.000 0.952 748 Y HN 0.026 nan 8.280 nan 0.000 0.491 749 F N 0.544 120.525 119.950 0.053 0.000 2.091 749 F HA -0.330 4.192 4.527 -0.007 0.000 0.299 749 F C 2.589 178.334 175.800 -0.093 0.000 1.103 749 F CA 2.100 60.036 58.000 -0.107 0.000 1.228 749 F CB -0.974 38.032 39.000 0.009 0.000 0.984 749 F HN 0.141 nan 8.300 nan 0.000 0.477 750 Q N -0.797 119.124 119.800 0.201 0.000 2.173 750 Q HA -0.283 4.053 4.340 -0.008 0.000 0.208 750 Q C 2.123 178.182 176.000 0.099 0.000 0.989 750 Q CA 2.116 57.995 55.803 0.128 0.000 0.872 750 Q CB -1.128 27.697 28.738 0.144 0.000 0.909 750 Q HN 0.640 nan 8.270 nan 0.000 0.420 751 Y N 0.485 120.769 120.300 -0.027 0.000 2.243 751 Y HA -0.022 4.523 4.550 -0.008 0.000 0.293 751 Y C 2.031 177.849 175.900 -0.137 0.000 1.124 751 Y CA 0.727 58.794 58.100 -0.055 0.000 1.159 751 Y CB -0.422 38.033 38.460 -0.007 0.000 1.008 751 Y HN -0.029 nan 8.280 nan 0.000 0.527 752 L N 0.476 121.366 121.223 -0.555 0.000 2.263 752 L HA -0.250 4.086 4.340 -0.008 0.000 0.216 752 L C 2.218 178.830 176.870 -0.431 0.000 1.111 752 L CA 1.486 55.927 54.840 -0.666 0.000 0.773 752 L CB -0.421 41.236 42.059 -0.671 0.000 0.906 752 L HN 0.298 nan 8.230 nan 0.000 0.439 753 K N 0.011 120.248 120.400 -0.272 0.000 1.991 753 K HA -0.208 4.107 4.320 -0.008 0.000 0.207 753 K C 1.952 178.481 176.600 -0.119 0.000 1.045 753 K CA 1.270 57.480 56.287 -0.129 0.000 0.937 753 K CB -0.125 32.335 32.500 -0.067 0.000 0.720 753 K HN 0.151 nan 8.250 nan 0.000 0.438 754 E N 0.893 121.017 120.200 -0.127 0.000 2.147 754 E HA -0.250 4.096 4.350 -0.008 0.000 0.199 754 E C 1.943 178.414 176.600 -0.214 0.000 1.005 754 E CA 1.257 57.586 56.400 -0.120 0.000 0.810 754 E CB 0.229 29.903 29.700 -0.044 0.000 0.736 754 E HN 0.115 nan 8.360 nan 0.000 0.460 755 R N 0.309 120.608 120.500 -0.334 0.000 2.107 755 R HA -0.152 4.183 4.340 -0.008 0.000 0.223 755 R C 2.401 178.523 176.300 -0.297 0.000 1.138 755 R CA 1.362 57.266 56.100 -0.327 0.000 0.900 755 R CB -1.148 28.891 30.300 -0.435 0.000 0.814 755 R HN 0.271 nan 8.270 nan 0.000 0.437 756 I N 1.291 121.676 120.570 -0.309 0.000 2.203 756 I HA -0.398 3.767 4.170 -0.008 0.000 0.237 756 I C 2.388 178.242 176.117 -0.439 0.000 0.993 756 I CA 2.085 63.198 61.300 -0.310 0.000 1.277 756 I CB -1.979 35.901 38.000 -0.201 0.000 0.984 756 I HN 0.280 nan 8.210 nan 0.000 0.402 757 T N 1.972 116.175 114.554 -0.586 0.000 2.531 757 T HA -0.256 4.089 4.350 -0.008 0.000 0.261 757 T C 1.719 176.087 174.700 -0.553 0.000 1.141 757 T CA 2.220 63.742 62.100 -0.965 0.000 1.176 757 T CB -0.486 68.002 68.868 -0.633 0.000 0.863 757 T HN 0.328 nan 8.240 nan 0.000 0.424 758 N N 0.733 119.243 118.700 -0.315 0.000 2.036 758 N HA -0.154 4.582 4.740 -0.008 0.000 0.195 758 N C 2.038 177.452 175.510 -0.161 0.000 1.037 758 N CA 1.627 54.567 53.050 -0.183 0.000 0.855 758 N CB -0.649 37.765 38.487 -0.122 0.000 1.033 758 N HN 0.415 nan 8.380 nan 0.000 0.423 759 Q N 1.116 120.805 119.800 -0.184 0.000 2.096 759 Q HA -0.047 4.288 4.340 -0.008 0.000 0.204 759 Q C 1.828 177.774 176.000 -0.091 0.000 0.982 759 Q CA 1.334 57.056 55.803 -0.135 0.000 0.850 759 Q CB -0.315 28.305 28.738 -0.198 0.000 0.901 759 Q HN 0.190 nan 8.270 nan 0.000 0.422 760 V N 0.497 120.314 119.914 -0.162 0.000 2.667 760 V HA -0.173 3.942 4.120 -0.008 0.000 0.252 760 V C 2.245 178.330 176.094 -0.015 0.000 1.065 760 V CA 1.690 63.945 62.300 -0.075 0.000 1.083 760 V CB -0.567 31.150 31.823 -0.176 0.000 0.692 760 V HN 0.378 nan 8.190 nan 0.000 0.468 761 Q N 0.259 120.010 119.800 -0.083 0.000 2.083 761 Q HA -0.144 4.191 4.340 -0.008 0.000 0.198 761 Q C 1.992 178.012 176.000 0.034 0.000 0.969 761 Q CA 1.707 57.511 55.803 0.002 0.000 0.838 761 Q CB -0.544 28.178 28.738 -0.027 0.000 0.900 761 Q HN 0.518 nan 8.270 nan 0.000 0.436 762 L N -0.171 121.052 121.223 0.001 0.000 2.012 762 L HA -0.102 4.234 4.340 -0.008 0.000 0.210 762 L C 1.872 178.749 176.870 0.012 0.000 1.073 762 L CA 1.701 56.544 54.840 0.007 0.000 0.748 762 L CB -0.507 41.526 42.059 -0.043 0.000 0.891 762 L HN 0.352 nan 8.230 nan 0.000 0.431 763 L N -1.268 119.966 121.223 0.018 0.000 2.450 763 L HA -0.190 4.145 4.340 -0.008 0.000 0.224 763 L C 2.224 179.165 176.870 0.118 0.000 1.149 763 L CA 0.696 55.567 54.840 0.051 0.000 0.816 763 L CB -0.423 41.689 42.059 0.087 0.000 0.932 763 L HN 0.394 nan 8.230 nan 0.000 0.449 764 L N -0.771 120.525 121.223 0.123 0.000 2.121 764 L HA -0.068 4.267 4.340 -0.008 0.000 0.200 764 L C 2.409 179.358 176.870 0.132 0.000 1.077 764 L CA 1.318 56.236 54.840 0.131 0.000 0.766 764 L CB -0.779 41.358 42.059 0.131 0.000 0.931 764 L HN 0.280 nan 8.230 nan 0.000 0.452 765 T N -4.013 110.622 114.554 0.136 0.000 3.320 765 T HA -0.167 4.178 4.350 -0.008 0.000 0.262 765 T C 1.212 176.028 174.700 0.194 0.000 1.187 765 T CA 0.875 63.057 62.100 0.137 0.000 1.038 765 T CB -0.544 68.397 68.868 0.121 0.000 0.939 765 T HN 0.268 nan 8.240 nan 0.000 0.550 766 H N -0.136 118.959 119.070 0.041 0.000 2.553 766 H HA 0.269 4.820 4.556 -0.008 0.000 0.276 766 H C 2.222 177.568 175.328 0.031 0.000 0.979 766 H CA 1.066 57.137 56.048 0.037 0.000 1.268 766 H CB 0.395 30.184 29.762 0.044 0.000 1.450 766 H HN 0.577 nan 8.280 nan 0.000 0.527 767 Q N -0.478 119.387 119.800 0.108 0.000 2.652 767 Q HA 0.127 4.463 4.340 -0.008 0.000 0.211 767 Q C -0.521 175.494 176.000 0.025 0.000 0.858 767 Q CA 0.093 55.929 55.803 0.054 0.000 0.895 767 Q CB 1.034 29.812 28.738 0.067 0.000 1.194 767 Q HN -0.047 nan 8.270 nan 0.000 0.645 768 K N 1.753 122.169 120.400 0.027 0.000 2.604 768 K HA 0.258 4.574 4.320 -0.008 0.000 0.247 768 K C -1.309 175.305 176.600 0.023 0.000 0.956 768 K CA -0.117 56.176 56.287 0.010 0.000 0.896 768 K CB 1.779 34.271 32.500 -0.013 0.000 1.131 768 K HN 0.133 nan 8.250 nan 0.000 0.440 769 S N 2.802 118.517 115.700 0.025 0.000 2.460 769 S HA 0.189 4.654 4.470 -0.008 0.000 0.211 769 S C 0.211 174.830 174.600 0.031 0.000 1.312 769 S CA -0.414 57.808 58.200 0.038 0.000 1.256 769 S CB -0.462 62.764 63.200 0.043 0.000 1.086 769 S HN 0.627 nan 8.310 nan 0.000 0.507 770 N N 1.073 119.787 118.700 0.025 0.000 2.227 770 N HA 0.279 5.014 4.740 -0.008 0.000 0.196 770 N C -0.310 175.217 175.510 0.028 0.000 1.142 770 N CA -0.145 52.918 53.050 0.021 0.000 0.887 770 N CB 0.326 38.818 38.487 0.010 0.000 1.022 770 N HN 0.390 nan 8.380 nan 0.000 0.500 771 I N 1.836 122.427 120.570 0.035 0.000 2.396 771 I HA 0.233 4.398 4.170 -0.008 0.000 0.292 771 I C -0.013 176.149 176.117 0.074 0.000 0.999 771 I CA -0.034 61.294 61.300 0.047 0.000 1.310 771 I CB 1.457 39.484 38.000 0.046 0.000 1.404 771 I HN 0.048 nan 8.210 nan 0.000 0.496 772 E N 3.429 123.676 120.200 0.079 0.000 2.227 772 E HA 0.186 4.531 4.350 -0.008 0.000 0.268 772 E C 0.183 176.864 176.600 0.136 0.000 0.907 772 E CA -0.598 55.867 56.400 0.108 0.000 0.786 772 E CB 2.074 31.825 29.700 0.085 0.000 1.191 772 E HN 0.401 nan 8.360 nan 0.000 0.411 773 F N 3.384 123.343 119.950 0.016 0.000 2.043 773 F HA -0.271 4.252 4.527 -0.007 0.000 0.297 773 F C 2.243 178.047 175.800 0.006 0.000 1.121 773 F CA 2.134 60.121 58.000 -0.022 0.000 1.199 773 F CB -0.046 38.887 39.000 -0.113 0.000 0.968 773 F HN 0.459 nan 8.300 nan 0.000 0.478 774 K N 0.216 120.587 120.400 -0.049 0.000 2.052 774 K HA -0.251 4.065 4.320 -0.008 0.000 0.215 774 K C 2.102 178.666 176.600 -0.061 0.000 1.053 774 K CA 2.474 58.715 56.287 -0.077 0.000 0.934 774 K CB -0.509 32.026 32.500 0.059 0.000 0.717 774 K HN 0.451 nan 8.250 nan 0.000 0.450 775 L N 0.626 121.840 121.223 -0.015 0.000 1.973 775 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 775 L C 2.613 179.486 176.870 0.005 0.000 1.073 775 L CA 1.028 55.871 54.840 0.004 0.000 0.746 775 L CB -0.686 41.386 42.059 0.021 0.000 0.891 775 L HN 0.296 nan 8.230 nan 0.000 0.433 776 L N -1.038 120.197 121.223 0.020 0.000 2.103 776 L HA -0.342 3.993 4.340 -0.008 0.000 0.215 776 L C 2.749 179.686 176.870 0.111 0.000 1.080 776 L CA 1.637 56.526 54.840 0.082 0.000 0.764 776 L CB -0.337 41.810 42.059 0.146 0.000 0.890 776 L HN 0.270 nan 8.230 nan 0.000 0.435 777 Y N 0.840 121.008 120.300 -0.220 0.000 2.109 777 Y HA -0.264 4.281 4.550 -0.008 0.000 0.285 777 Y C 2.575 178.457 175.900 -0.029 0.000 1.131 777 Y CA 1.548 59.523 58.100 -0.209 0.000 1.121 777 Y CB -0.438 37.695 38.460 -0.545 0.000 0.987 777 Y HN 0.076 nan 8.280 nan 0.000 0.495 778 K N 0.358 120.715 120.400 -0.073 0.000 2.030 778 K HA -0.325 3.990 4.320 -0.008 0.000 0.222 778 K C 1.804 178.350 176.600 -0.090 0.000 1.056 778 K CA 2.434 58.650 56.287 -0.117 0.000 0.957 778 K CB -0.981 31.493 32.500 -0.043 0.000 0.727 778 K HN 0.581 nan 8.250 nan 0.000 0.452 779 Q N 0.308 120.091 119.800 -0.028 0.000 2.585 779 Q HA -0.099 4.237 4.340 -0.008 0.000 0.219 779 Q C 0.189 176.176 176.000 -0.022 0.000 0.984 779 Q CA 0.343 56.137 55.803 -0.015 0.000 0.915 779 Q CB -0.093 28.652 28.738 0.012 0.000 0.967 779 Q HN 0.091 nan 8.270 nan 0.000 0.530 780 L N 0.009 121.210 121.223 -0.037 0.000 2.431 780 L HA 0.265 4.601 4.340 -0.008 0.000 0.260 780 L C 0.140 176.875 176.870 -0.224 0.000 1.098 780 L CA -0.015 54.749 54.840 -0.127 0.000 0.800 780 L CB 0.806 42.812 42.059 -0.088 0.000 1.210 780 L HN 0.022 nan 8.230 nan 0.000 0.465 781 N N 0.494 118.964 118.700 -0.383 0.000 2.716 781 N HA 0.297 5.032 4.740 -0.008 0.000 0.253 781 N C -1.366 173.962 175.510 -0.303 0.000 1.170 781 N CA -0.249 52.655 53.050 -0.243 0.000 0.807 781 N CB 0.458 38.864 38.487 -0.135 0.000 1.183 781 N HN 0.310 nan 8.380 nan 0.000 0.524 782 F N 1.819 121.792 119.950 0.039 0.000 2.509 782 F HA 0.295 4.818 4.527 -0.007 0.000 0.344 782 F C 1.244 177.074 175.800 0.050 0.000 1.197 782 F CA -0.241 57.800 58.000 0.068 0.000 1.294 782 F CB 0.770 39.820 39.000 0.084 0.000 1.643 782 F HN 0.275 nan 8.300 nan 0.000 0.596 783 T N -0.370 114.266 114.554 0.138 0.000 3.422 783 T HA 0.006 4.351 4.350 -0.008 0.000 0.192 783 T C 1.600 176.355 174.700 0.092 0.000 0.857 783 T CA 0.263 62.423 62.100 0.100 0.000 1.400 783 T CB 0.066 68.966 68.868 0.053 0.000 1.864 783 T HN 0.482 nan 8.240 nan 0.000 0.415 784 E N 1.401 121.640 120.200 0.065 0.000 2.465 784 E HA 0.132 4.477 4.350 -0.008 0.000 0.209 784 E C -0.309 176.328 176.600 0.061 0.000 0.951 784 E CA -0.197 56.240 56.400 0.061 0.000 0.997 784 E CB -0.064 29.661 29.700 0.042 0.000 1.025 784 E HN 0.513 nan 8.360 nan 0.000 0.500 785 N N 0.686 119.418 118.700 0.054 0.000 2.461 785 N HA 0.137 4.872 4.740 -0.008 0.000 0.284 785 N C -0.276 175.266 175.510 0.054 0.000 1.049 785 N CA -0.713 52.368 53.050 0.051 0.000 0.889 785 N CB 1.985 40.491 38.487 0.031 0.000 1.365 785 N HN -0.044 nan 8.380 nan 0.000 0.499 786 E N 1.687 121.940 120.200 0.089 0.000 2.276 786 E HA -0.078 4.267 4.350 -0.008 0.000 0.193 786 E C 1.097 177.757 176.600 0.099 0.000 0.983 786 E CA 1.216 57.688 56.400 0.121 0.000 0.861 786 E CB -0.029 29.791 29.700 0.201 0.000 0.817 786 E HN 0.746 nan 8.360 nan 0.000 0.485 787 T N 0.727 115.326 114.554 0.075 0.000 2.321 787 T HA -0.378 3.967 4.350 -0.008 0.000 0.224 787 T C 1.642 176.375 174.700 0.055 0.000 1.498 787 T CA 2.066 64.202 62.100 0.060 0.000 1.144 787 T CB -1.327 67.566 68.868 0.040 0.000 0.853 787 T HN 0.445 nan 8.240 nan 0.000 0.411 788 D N 1.167 121.583 120.400 0.026 0.000 2.371 788 D HA -0.103 4.532 4.640 -0.008 0.000 0.221 788 D C 1.927 178.222 176.300 -0.009 0.000 0.986 788 D CA 0.666 54.669 54.000 0.004 0.000 0.899 788 D CB -0.705 40.087 40.800 -0.012 0.000 0.902 788 D HN 0.472 nan 8.370 nan 0.000 0.530 789 N N 0.340 119.043 118.700 0.004 0.000 2.104 789 N HA -0.202 4.533 4.740 -0.008 0.000 0.190 789 N C 1.513 177.020 175.510 -0.004 0.000 1.024 789 N CA 0.665 53.703 53.050 -0.019 0.000 0.853 789 N CB -0.516 37.939 38.487 -0.054 0.000 1.008 789 N HN 0.175 nan 8.380 nan 0.000 0.424 790 F N 2.208 122.013 119.950 -0.243 0.000 2.146 790 F HA -0.024 4.499 4.527 -0.008 0.000 0.298 790 F C 2.210 177.899 175.800 -0.186 0.000 1.096 790 F CA 1.227 58.933 58.000 -0.489 0.000 1.275 790 F CB -0.449 38.220 39.000 -0.552 0.000 1.008 790 F HN 0.091 nan 8.300 nan 0.000 0.480 791 E N -0.382 119.724 120.200 -0.157 0.000 2.118 791 E HA -0.196 4.150 4.350 -0.008 0.000 0.195 791 E C 2.326 178.814 176.600 -0.188 0.000 0.992 791 E CA 1.577 57.856 56.400 -0.202 0.000 0.804 791 E CB -0.351 29.294 29.700 -0.093 0.000 0.741 791 E HN 0.290 nan 8.360 nan 0.000 0.458 792 V N 1.027 120.874 119.914 -0.111 0.000 2.343 792 V HA -0.245 3.871 4.120 -0.008 0.000 0.247 792 V C 1.992 178.045 176.094 -0.068 0.000 1.051 792 V CA 1.697 63.952 62.300 -0.075 0.000 1.036 792 V CB -0.535 31.267 31.823 -0.035 0.000 0.654 792 V HN 0.238 nan 8.190 nan 0.000 0.451 793 F N 1.066 120.885 119.950 -0.218 0.000 2.095 793 F HA -0.255 4.268 4.527 -0.008 0.000 0.298 793 F C 2.643 178.295 175.800 -0.246 0.000 1.104 793 F CA 2.343 60.232 58.000 -0.185 0.000 1.232 793 F CB -0.616 38.257 39.000 -0.212 0.000 0.987 793 F HN 0.155 nan 8.300 nan 0.000 0.475 794 Q N 1.067 120.569 119.800 -0.497 0.000 2.029 794 Q HA -0.290 4.045 4.340 -0.008 0.000 0.209 794 Q C 2.186 177.952 176.000 -0.390 0.000 0.999 794 Q CA 2.324 57.818 55.803 -0.515 0.000 0.857 794 Q CB -0.530 27.947 28.738 -0.436 0.000 0.926 794 Q HN 0.457 nan 8.270 nan 0.000 0.415 795 K N 0.049 120.284 120.400 -0.276 0.000 2.360 795 K HA -0.082 4.234 4.320 -0.008 0.000 0.201 795 K C 1.889 178.372 176.600 -0.194 0.000 1.046 795 K CA 0.564 56.732 56.287 -0.198 0.000 0.945 795 K CB -0.020 32.396 32.500 -0.141 0.000 0.750 795 K HN 0.348 nan 8.250 nan 0.000 0.464 796 I N 1.268 121.687 120.570 -0.252 0.000 3.001 796 I HA -0.101 4.065 4.170 -0.008 0.000 0.268 796 I C 1.259 177.242 176.117 -0.224 0.000 1.267 796 I CA 0.993 62.170 61.300 -0.206 0.000 1.472 796 I CB -0.690 37.200 38.000 -0.184 0.000 1.089 796 I HN 0.094 nan 8.210 nan 0.000 0.468 797 I N -1.392 119.007 120.570 -0.285 0.000 2.621 797 I HA 0.568 4.733 4.170 -0.008 0.000 0.276 797 I C -1.236 174.785 176.117 -0.160 0.000 1.118 797 I CA -0.326 60.843 61.300 -0.218 0.000 1.159 797 I CB 0.672 38.510 38.000 -0.269 0.000 1.357 797 I HN -0.207 nan 8.210 nan 0.000 0.513 798 D N 0.000 120.330 120.400 -0.116 0.000 6.856 798 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 798 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 798 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683