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 1giq_1_A DATA FIRST_RESID 3 DATA SEQUENCE IERPEDFLKD KENAIQWEKK EAERVEKNLD TLEKEALELY KKDSEQISNY DATA SEQUENCE SQTRQYFYDY QIESNPREKE YKNLRNAISK NKIDKPINVY YFESPEKFAF DATA SEQUENCE NKEIRTENQN EISLEKFNEL KETIQDKLFK QDGFKDVSLY EPGNGDEKPT DATA SEQUENCE PLLIHLKLPK NTGMLPYINS NDVKTLIEQD YSIKIDKIVR IVIEGKQYIK DATA SEQUENCE AEASIVNSLD FKDDVSKGDL WGKENYSDWS NKLTPNELAD VNDYMRGGYT DATA SEQUENCE AINNYLISNG PLNNPNPELD SKVNNIENAL KLTPIPSNLI VYRRSGPQEF DATA SEQUENCE GLTLTSPEYD FNKIENIDAF KEKWEGKVIT YPNFISTSIG SVNMSAFAKR DATA SEQUENCE KIILRINIPK DSPGAYLSAI PGYAGEYEVL LNHGSKFKIN KVDSYKDGTV DATA SEQUENCE TKLILDATLI N 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.130 176.117 0.022 0.000 1.063 3 I CA 0.000 61.320 61.300 0.034 0.000 1.566 3 I CB 0.000 38.000 38.000 0.000 0.000 1.214 4 E N 3.548 123.795 120.200 0.079 0.000 2.351 4 E HA 0.224 4.573 4.350 -0.003 0.000 0.236 4 E C 0.014 176.621 176.600 0.010 0.000 1.341 4 E CA 0.130 56.579 56.400 0.083 0.000 1.579 4 E CB 0.274 30.075 29.700 0.169 0.000 1.393 4 E HN 0.442 nan 8.360 nan 0.000 0.438 5 R N 0.733 121.135 120.500 -0.162 0.000 2.548 5 R HA 0.400 4.738 4.340 -0.003 0.000 0.280 5 R C -2.692 173.318 176.300 -0.484 0.000 1.061 5 R CA -1.835 53.977 56.100 -0.480 0.000 0.915 5 R CB 1.151 30.991 30.300 -0.768 0.000 1.210 5 R HN 0.091 nan 8.270 nan 0.000 0.442 6 P HA 0.187 nan 4.420 nan 0.000 0.274 6 P C -0.200 176.792 177.300 -0.513 0.000 1.256 6 P CA -0.418 62.353 63.100 -0.548 0.000 0.795 6 P CB 0.770 32.075 31.700 -0.658 0.000 1.038 7 E N -0.612 119.402 120.200 -0.310 0.000 2.299 7 E HA -0.052 4.296 4.350 -0.003 0.000 0.193 7 E C -0.114 176.387 176.600 -0.165 0.000 0.998 7 E CA 0.749 57.023 56.400 -0.211 0.000 0.851 7 E CB 0.211 29.832 29.700 -0.133 0.000 0.795 7 E HN 0.369 nan 8.360 nan 0.000 0.492 8 D N -1.322 118.966 120.400 -0.186 0.000 2.764 8 D HA 0.067 4.705 4.640 -0.003 0.000 0.227 8 D C -0.422 175.850 176.300 -0.046 0.000 1.347 8 D CA -0.471 53.528 54.000 -0.003 0.000 0.953 8 D CB 0.529 41.389 40.800 0.100 0.000 1.476 8 D HN -0.155 nan 8.370 nan 0.000 0.585 9 F N 3.146 123.157 119.950 0.102 0.000 2.699 9 F HA 0.123 4.648 4.527 -0.003 0.000 0.298 9 F C 1.867 177.711 175.800 0.073 0.000 1.154 9 F CA 0.249 58.290 58.000 0.069 0.000 1.457 9 F CB -0.053 39.001 39.000 0.090 0.000 1.106 9 F HN 0.364 nan 8.300 nan 0.000 0.585 10 L N -0.939 120.444 121.223 0.267 0.000 6.412 10 L HA -0.507 3.831 4.340 -0.003 0.000 0.053 10 L C 1.505 178.400 176.870 0.042 0.000 2.199 10 L CA 1.433 56.358 54.840 0.143 0.000 1.611 10 L CB -1.070 41.038 42.059 0.082 0.000 2.801 10 L HN -0.011 nan 8.230 nan 0.000 1.044 11 K N -0.039 120.372 120.400 0.018 0.000 2.444 11 K HA 0.019 4.338 4.320 -0.003 0.000 0.193 11 K C 0.145 176.742 176.600 -0.005 0.000 1.024 11 K CA 0.239 56.521 56.287 -0.008 0.000 1.077 11 K CB -0.142 32.346 32.500 -0.021 0.000 0.833 11 K HN 0.322 nan 8.250 nan 0.000 0.517 12 D N 2.550 122.974 120.400 0.041 0.000 2.489 12 D HA -0.030 4.608 4.640 -0.003 0.000 0.237 12 D C 0.933 177.170 176.300 -0.106 0.000 1.212 12 D CA 0.317 54.322 54.000 0.010 0.000 1.058 12 D CB 0.346 41.207 40.800 0.103 0.000 1.098 12 D HN 0.034 nan 8.370 nan 0.000 0.509 13 K N 2.649 122.854 120.400 -0.326 0.000 2.002 13 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 13 K C 1.641 177.954 176.600 -0.478 0.000 1.048 13 K CA 1.221 57.037 56.287 -0.784 0.000 0.930 13 K CB 0.144 32.088 32.500 -0.927 0.000 0.714 13 K HN 0.281 nan 8.250 nan 0.000 0.438 14 E N 0.983 121.019 120.200 -0.275 0.000 2.065 14 E HA -0.264 4.085 4.350 -0.003 0.000 0.201 14 E C 1.622 178.154 176.600 -0.113 0.000 1.016 14 E CA 2.047 58.349 56.400 -0.164 0.000 0.818 14 E CB -0.982 28.661 29.700 -0.096 0.000 0.749 14 E HN 0.459 nan 8.360 nan 0.000 0.453 15 N N 1.268 119.932 118.700 -0.061 0.000 2.270 15 N HA -0.002 4.736 4.740 -0.003 0.000 0.181 15 N C 1.866 177.301 175.510 -0.125 0.000 1.016 15 N CA 1.526 54.593 53.050 0.028 0.000 0.870 15 N CB -0.179 38.414 38.487 0.177 0.000 0.979 15 N HN 0.354 nan 8.380 nan 0.000 0.431 16 A N 1.063 123.635 122.820 -0.413 0.000 1.877 16 A HA -0.120 4.199 4.320 -0.003 0.000 0.216 16 A C 1.908 179.274 177.584 -0.364 0.000 1.186 16 A CA 1.056 52.522 52.037 -0.951 0.000 0.620 16 A CB -0.488 18.163 19.000 -0.581 0.000 0.822 16 A HN 0.136 nan 8.150 nan 0.000 0.443 17 I N -0.148 120.300 120.570 -0.203 0.000 2.252 17 I HA -0.232 3.937 4.170 -0.003 0.000 0.245 17 I C 2.567 178.652 176.117 -0.052 0.000 1.102 17 I CA 1.402 62.648 61.300 -0.091 0.000 1.385 17 I CB -1.715 36.224 38.000 -0.102 0.000 1.064 17 I HN 0.474 nan 8.210 nan 0.000 0.414 18 Q N -0.718 119.061 119.800 -0.036 0.000 2.084 18 Q HA -0.262 4.076 4.340 -0.003 0.000 0.202 18 Q C 2.215 178.245 176.000 0.050 0.000 0.978 18 Q CA 2.062 57.870 55.803 0.008 0.000 0.844 18 Q CB -0.298 28.461 28.738 0.034 0.000 0.898 18 Q HN 0.625 nan 8.270 nan 0.000 0.426 19 W N 1.548 122.813 121.300 -0.058 0.000 2.381 19 W HA -0.154 4.505 4.660 -0.003 0.000 0.301 19 W C 1.887 178.405 176.519 -0.002 0.000 1.205 19 W CA 1.487 58.842 57.345 0.016 0.000 1.285 19 W CB 0.019 29.559 29.460 0.133 0.000 1.133 19 W HN 0.089 nan 8.180 nan 0.000 0.521 20 E N 0.342 120.543 120.200 0.001 0.000 2.208 20 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 20 E C 2.151 178.608 176.600 -0.239 0.000 0.988 20 E CA 1.119 57.397 56.400 -0.203 0.000 0.828 20 E CB -0.194 29.542 29.700 0.060 0.000 0.763 20 E HN 0.251 nan 8.360 nan 0.000 0.478 21 K N 0.544 120.850 120.400 -0.156 0.000 2.057 21 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 21 K C 1.847 178.350 176.600 -0.162 0.000 1.049 21 K CA 1.332 57.543 56.287 -0.127 0.000 0.931 21 K CB 0.165 32.616 32.500 -0.081 0.000 0.714 21 K HN -0.132 nan 8.250 nan 0.000 0.440 22 K N 0.864 121.135 120.400 -0.216 0.000 2.062 22 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 22 K C 1.905 178.335 176.600 -0.283 0.000 1.051 22 K CA 1.381 57.538 56.287 -0.217 0.000 0.941 22 K CB -0.211 32.164 32.500 -0.209 0.000 0.719 22 K HN 0.125 nan 8.250 nan 0.000 0.440 23 E N 0.548 120.457 120.200 -0.485 0.000 2.085 23 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 23 E C 1.703 178.150 176.600 -0.256 0.000 0.994 23 E CA 1.488 57.596 56.400 -0.487 0.000 0.801 23 E CB -0.275 28.888 29.700 -0.894 0.000 0.743 23 E HN 0.268 nan 8.360 nan 0.000 0.453 24 A N 0.740 123.435 122.820 -0.208 0.000 1.883 24 A HA -0.257 4.062 4.320 -0.003 0.000 0.217 24 A C 2.054 179.594 177.584 -0.073 0.000 1.186 24 A CA 1.920 53.897 52.037 -0.100 0.000 0.624 24 A CB -0.703 18.251 19.000 -0.076 0.000 0.822 24 A HN 0.383 nan 8.150 nan 0.000 0.444 25 E N -0.820 119.328 120.200 -0.087 0.000 2.085 25 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 25 E C 2.300 178.864 176.600 -0.059 0.000 0.994 25 E CA 1.266 57.629 56.400 -0.062 0.000 0.801 25 E CB -0.220 29.441 29.700 -0.064 0.000 0.743 25 E HN 0.625 nan 8.360 nan 0.000 0.453 26 R N 0.949 121.400 120.500 -0.082 0.000 2.070 26 R HA -0.152 4.186 4.340 -0.003 0.000 0.233 26 R C 2.318 178.590 176.300 -0.048 0.000 1.137 26 R CA 1.535 57.595 56.100 -0.066 0.000 0.945 26 R CB -0.276 29.973 30.300 -0.086 0.000 0.845 26 R HN 0.034 nan 8.270 nan 0.000 0.430 27 V N 1.392 121.275 119.914 -0.052 0.000 2.343 27 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 27 V C 2.318 178.397 176.094 -0.025 0.000 1.051 27 V CA 2.205 64.485 62.300 -0.032 0.000 1.036 27 V CB -0.663 31.144 31.823 -0.027 0.000 0.654 27 V HN 0.503 nan 8.190 nan 0.000 0.451 28 E N 0.269 120.455 120.200 -0.023 0.000 2.267 28 E HA -0.251 4.097 4.350 -0.003 0.000 0.197 28 E C 1.980 178.568 176.600 -0.020 0.000 0.998 28 E CA 1.075 57.464 56.400 -0.018 0.000 0.830 28 E CB -0.014 29.679 29.700 -0.010 0.000 0.751 28 E HN 0.598 nan 8.360 nan 0.000 0.491 29 K N -0.106 120.281 120.400 -0.022 0.000 2.486 29 K HA -0.004 4.315 4.320 -0.003 0.000 0.194 29 K C 0.577 177.166 176.600 -0.018 0.000 1.033 29 K CA 0.453 56.728 56.287 -0.019 0.000 1.004 29 K CB 0.180 32.669 32.500 -0.019 0.000 0.798 29 K HN 0.042 nan 8.250 nan 0.000 0.495 30 N N 0.278 118.967 118.700 -0.019 0.000 2.214 30 N HA 0.142 4.880 4.740 -0.003 0.000 0.214 30 N C -0.716 174.781 175.510 -0.022 0.000 1.132 30 N CA 0.053 53.093 53.050 -0.017 0.000 0.856 30 N CB 0.510 38.988 38.487 -0.015 0.000 1.020 30 N HN -0.014 nan 8.380 nan 0.000 0.509 31 L N 0.166 121.374 121.223 -0.026 0.000 2.322 31 L HA 0.397 4.736 4.340 -0.003 0.000 0.279 31 L C 0.117 176.969 176.870 -0.030 0.000 1.036 31 L CA -0.847 53.973 54.840 -0.033 0.000 0.807 31 L CB 1.191 43.225 42.059 -0.041 0.000 1.226 31 L HN -0.006 nan 8.230 nan 0.000 0.433 32 D N 0.423 120.804 120.400 -0.033 0.000 2.354 32 D HA 0.114 4.752 4.640 -0.003 0.000 0.247 32 D C 1.024 177.305 176.300 -0.031 0.000 1.138 32 D CA -0.224 53.759 54.000 -0.028 0.000 0.958 32 D CB 1.521 42.305 40.800 -0.027 0.000 1.144 32 D HN 0.537 nan 8.370 nan 0.000 0.458 33 T N 0.805 115.343 114.554 -0.025 0.000 2.699 33 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 33 T C 2.066 176.747 174.700 -0.031 0.000 1.036 33 T CA 1.041 63.125 62.100 -0.025 0.000 1.147 33 T CB -0.161 68.695 68.868 -0.020 0.000 0.862 33 T HN 0.286 nan 8.240 nan 0.000 0.446 34 L N 0.621 121.825 121.223 -0.031 0.000 2.017 34 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 34 L C 2.763 179.603 176.870 -0.050 0.000 1.073 34 L CA 1.465 56.283 54.840 -0.035 0.000 0.745 34 L CB -0.673 41.367 42.059 -0.031 0.000 0.894 34 L HN 0.350 nan 8.230 nan 0.000 0.432 35 E N 0.075 120.241 120.200 -0.057 0.000 2.051 35 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 35 E C 2.189 178.737 176.600 -0.087 0.000 0.991 35 E CA 0.875 57.227 56.400 -0.080 0.000 0.799 35 E CB -0.040 29.615 29.700 -0.076 0.000 0.748 35 E HN 0.305 nan 8.360 nan 0.000 0.449 36 K N 0.992 121.353 120.400 -0.065 0.000 2.057 36 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 36 K C 2.000 178.565 176.600 -0.058 0.000 1.049 36 K CA 0.838 57.090 56.287 -0.060 0.000 0.931 36 K CB -0.203 32.273 32.500 -0.040 0.000 0.714 36 K HN 0.143 nan 8.250 nan 0.000 0.440 37 E N 0.672 120.842 120.200 -0.049 0.000 2.049 37 E HA -0.182 4.166 4.350 -0.003 0.000 0.198 37 E C 2.001 178.571 176.600 -0.050 0.000 1.007 37 E CA 1.425 57.799 56.400 -0.042 0.000 0.809 37 E CB -0.172 29.507 29.700 -0.036 0.000 0.749 37 E HN 0.264 nan 8.360 nan 0.000 0.450 38 A N 1.409 124.190 122.820 -0.065 0.000 1.908 38 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 38 A C 2.344 179.871 177.584 -0.095 0.000 1.181 38 A CA 1.257 53.248 52.037 -0.076 0.000 0.627 38 A CB -0.779 18.159 19.000 -0.104 0.000 0.818 38 A HN 0.282 nan 8.150 nan 0.000 0.445 39 L N -0.605 120.537 121.223 -0.135 0.000 2.046 39 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 39 L C 2.489 179.303 176.870 -0.093 0.000 1.077 39 L CA 1.660 56.393 54.840 -0.178 0.000 0.747 39 L CB -0.350 41.586 42.059 -0.205 0.000 0.896 39 L HN 0.385 nan 8.230 nan 0.000 0.432 40 E N 0.038 120.202 120.200 -0.061 0.000 2.110 40 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 40 E C 2.271 178.857 176.600 -0.024 0.000 0.988 40 E CA 1.173 57.553 56.400 -0.033 0.000 0.804 40 E CB -0.275 29.409 29.700 -0.026 0.000 0.745 40 E HN 0.560 nan 8.360 nan 0.000 0.458 41 L N -0.234 120.977 121.223 -0.021 0.000 2.156 41 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 41 L C 2.523 179.388 176.870 -0.007 0.000 1.095 41 L CA 0.880 55.711 54.840 -0.014 0.000 0.770 41 L CB -0.460 41.594 42.059 -0.009 0.000 0.914 41 L HN 0.093 nan 8.230 nan 0.000 0.439 42 Y N 2.018 122.240 120.300 -0.129 0.000 2.133 42 Y HA -0.253 4.295 4.550 -0.004 0.000 0.287 42 Y C 2.547 178.385 175.900 -0.104 0.000 1.134 42 Y CA 1.645 59.658 58.100 -0.146 0.000 1.133 42 Y CB -0.147 38.145 38.460 -0.280 0.000 0.987 42 Y HN 0.113 nan 8.280 nan 0.000 0.502 43 K N 0.302 120.647 120.400 -0.093 0.000 2.574 43 K HA -0.148 4.170 4.320 -0.003 0.000 0.193 43 K C 1.674 178.223 176.600 -0.085 0.000 1.035 43 K CA 1.571 57.814 56.287 -0.073 0.000 0.982 43 K CB -0.124 32.412 32.500 0.059 0.000 0.795 43 K HN 0.340 nan 8.250 nan 0.000 0.491 44 K N 0.875 121.213 120.400 -0.104 0.000 2.399 44 K HA -0.021 4.298 4.320 -0.003 0.000 0.196 44 K C -0.593 175.950 176.600 -0.095 0.000 1.103 44 K CA 0.452 56.695 56.287 -0.074 0.000 0.986 44 K CB 0.735 33.208 32.500 -0.045 0.000 0.952 44 K HN 0.070 nan 8.250 nan 0.000 0.541 45 D N -0.073 120.240 120.400 -0.144 0.000 2.934 45 D HA 0.177 4.815 4.640 -0.003 0.000 0.249 45 D C -0.304 175.881 176.300 -0.192 0.000 1.293 45 D CA -0.123 53.802 54.000 -0.126 0.000 0.812 45 D CB 0.798 41.561 40.800 -0.062 0.000 1.439 45 D HN -0.062 nan 8.370 nan 0.000 0.555 46 S N 0.648 116.142 115.700 -0.342 0.000 2.383 46 S HA -0.122 4.346 4.470 -0.003 0.000 0.227 46 S C 1.774 176.320 174.600 -0.091 0.000 1.026 46 S CA 0.562 58.474 58.200 -0.480 0.000 0.981 46 S CB 0.052 62.873 63.200 -0.632 0.000 0.818 46 S HN 0.464 nan 8.310 nan 0.000 0.472 47 E N 1.985 122.154 120.200 -0.051 0.000 2.035 47 E HA -0.226 4.122 4.350 -0.003 0.000 0.204 47 E C 2.210 178.849 176.600 0.066 0.000 1.025 47 E CA 1.392 57.804 56.400 0.020 0.000 0.835 47 E CB -0.635 29.069 29.700 0.007 0.000 0.764 47 E HN 0.619 nan 8.360 nan 0.000 0.457 48 Q N 0.159 119.991 119.800 0.053 0.000 2.002 48 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 48 Q C 2.550 178.644 176.000 0.157 0.000 0.988 48 Q CA 1.413 57.264 55.803 0.081 0.000 0.843 48 Q CB -0.297 28.464 28.738 0.039 0.000 0.908 48 Q HN 0.318 nan 8.270 nan 0.000 0.420 49 I N 0.458 121.139 120.570 0.186 0.000 2.208 49 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 49 I C 2.359 178.745 176.117 0.448 0.000 1.097 49 I CA 0.940 62.441 61.300 0.334 0.000 1.363 49 I CB -0.315 37.913 38.000 0.380 0.000 1.051 49 I HN 0.094 nan 8.210 nan 0.000 0.413 50 S N 0.625 116.562 115.700 0.396 0.000 2.355 50 S HA -0.153 4.316 4.470 -0.003 0.000 0.222 50 S C 1.704 176.408 174.600 0.173 0.000 1.031 50 S CA 1.509 59.920 58.200 0.352 0.000 0.993 50 S CB -0.559 62.823 63.200 0.304 0.000 0.859 50 S HN 0.499 nan 8.310 nan 0.000 0.453 51 N N -0.184 118.608 118.700 0.153 0.000 2.149 51 N HA -0.168 4.571 4.740 -0.003 0.000 0.188 51 N C 1.687 177.255 175.510 0.096 0.000 1.019 51 N CA 1.338 54.450 53.050 0.103 0.000 0.857 51 N CB -0.230 38.322 38.487 0.108 0.000 0.997 51 N HN 0.391 nan 8.380 nan 0.000 0.426 52 Y N 2.192 122.508 120.300 0.026 0.000 2.181 52 Y HA -0.189 4.360 4.550 -0.000 0.000 0.288 52 Y C 2.614 178.430 175.900 -0.139 0.000 1.146 52 Y CA 1.519 59.604 58.100 -0.025 0.000 1.164 52 Y CB -0.538 37.922 38.460 0.000 0.000 0.982 52 Y HN 0.050 nan 8.280 nan 0.000 0.515 53 S N -0.550 115.042 115.700 -0.180 0.000 2.500 53 S HA -0.203 4.265 4.470 -0.003 0.000 0.239 53 S C 1.580 175.893 174.600 -0.478 0.000 0.989 53 S CA 1.338 59.235 58.200 -0.505 0.000 0.951 53 S CB -0.440 62.424 63.200 -0.560 0.000 0.759 53 S HN 0.702 nan 8.310 nan 0.000 0.523 54 Q N 0.647 120.269 119.800 -0.297 0.000 2.339 54 Q HA 0.051 4.390 4.340 -0.003 0.000 0.205 54 Q C 1.496 177.379 176.000 -0.196 0.000 0.925 54 Q CA 1.383 57.057 55.803 -0.216 0.000 0.898 54 Q CB 0.203 28.877 28.738 -0.106 0.000 1.013 54 Q HN 0.889 nan 8.270 nan 0.000 0.504 55 T N -3.374 111.041 114.554 -0.232 0.000 3.058 55 T HA 0.203 4.551 4.350 -0.003 0.000 0.278 55 T C 1.316 175.888 174.700 -0.214 0.000 0.974 55 T CA -0.504 61.515 62.100 -0.134 0.000 0.893 55 T CB 0.337 69.176 68.868 -0.049 0.000 1.138 55 T HN 0.030 nan 8.240 nan 0.000 0.529 56 R N 1.558 121.732 120.500 -0.545 0.000 2.117 56 R HA -0.188 4.150 4.340 -0.003 0.000 0.243 56 R C 1.640 177.723 176.300 -0.362 0.000 1.143 56 R CA 2.049 57.762 56.100 -0.645 0.000 0.968 56 R CB -0.184 29.375 30.300 -1.234 0.000 0.863 56 R HN 0.437 nan 8.270 nan 0.000 0.444 57 Q N -1.047 118.388 119.800 -0.607 0.000 2.488 57 Q HA -0.091 4.247 4.340 -0.003 0.000 0.211 57 Q C 0.571 176.144 176.000 -0.712 0.000 0.967 57 Q CA 0.953 56.364 55.803 -0.654 0.000 0.926 57 Q CB -0.155 28.114 28.738 -0.783 0.000 0.992 57 Q HN 0.489 nan 8.270 nan 0.000 0.506 58 Y N -1.062 119.002 120.300 -0.393 0.000 2.466 58 Y HA 0.242 4.790 4.550 -0.003 0.000 0.272 58 Y C 0.145 175.724 175.900 -0.535 0.000 1.169 58 Y CA -0.794 56.981 58.100 -0.541 0.000 1.285 58 Y CB 0.091 38.051 38.460 -0.833 0.000 1.078 58 Y HN -0.033 nan 8.280 nan 0.000 0.523 59 F N -1.955 117.964 119.950 -0.052 0.000 2.321 59 F HA 0.332 4.859 4.527 0.000 0.000 0.318 59 F C 0.260 176.047 175.800 -0.023 0.000 1.129 59 F CA -1.572 56.429 58.000 0.002 0.000 1.074 59 F CB -0.038 38.994 39.000 0.053 0.000 1.432 59 F HN -0.272 nan 8.300 nan 0.000 0.502 60 Y N 1.543 121.999 120.300 0.260 0.000 2.457 60 Y HA -0.019 4.530 4.550 -0.002 0.000 0.341 60 Y C 1.729 177.707 175.900 0.130 0.000 1.240 60 Y CA -0.163 58.045 58.100 0.181 0.000 1.437 60 Y CB 0.264 38.879 38.460 0.260 0.000 1.328 60 Y HN 0.541 nan 8.280 nan 0.000 0.588 61 D N 1.077 121.649 120.400 0.287 0.000 2.149 61 D HA -0.309 4.330 4.640 -0.003 0.000 0.198 61 D C 1.839 178.239 176.300 0.168 0.000 0.990 61 D CA 1.722 55.820 54.000 0.163 0.000 0.839 61 D CB -1.099 39.779 40.800 0.130 0.000 0.948 61 D HN 0.799 nan 8.370 nan 0.000 0.460 62 Y N 1.005 121.381 120.300 0.127 0.000 2.181 62 Y HA -0.183 4.363 4.550 -0.006 0.000 0.288 62 Y C 2.428 178.373 175.900 0.075 0.000 1.146 62 Y CA 1.938 60.078 58.100 0.067 0.000 1.164 62 Y CB -0.290 38.173 38.460 0.004 0.000 0.982 62 Y HN -0.069 nan 8.280 nan 0.000 0.515 63 Q N 0.480 120.038 119.800 -0.404 0.000 2.079 63 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 63 Q C 2.341 178.196 176.000 -0.241 0.000 0.974 63 Q CA 2.005 57.528 55.803 -0.467 0.000 0.840 63 Q CB -0.123 28.570 28.738 -0.075 0.000 0.898 63 Q HN 0.604 nan 8.270 nan 0.000 0.430 64 I N 1.336 121.865 120.570 -0.068 0.000 2.163 64 I HA -0.323 3.845 4.170 -0.003 0.000 0.243 64 I C 2.478 178.577 176.117 -0.029 0.000 1.085 64 I CA 1.706 62.994 61.300 -0.020 0.000 1.347 64 I CB -0.542 37.468 38.000 0.017 0.000 1.044 64 I HN 0.334 nan 8.210 nan 0.000 0.408 65 E N 1.093 121.272 120.200 -0.035 0.000 2.153 65 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 65 E C 1.804 178.375 176.600 -0.049 0.000 0.988 65 E CA 1.667 58.057 56.400 -0.017 0.000 0.811 65 E CB -0.333 29.374 29.700 0.012 0.000 0.746 65 E HN 0.528 nan 8.360 nan 0.000 0.466 66 S N -0.058 115.569 115.700 -0.122 0.000 2.577 66 S HA 0.050 4.519 4.470 -0.003 0.000 0.219 66 S C 0.526 175.045 174.600 -0.135 0.000 0.962 66 S CA -0.632 57.494 58.200 -0.123 0.000 0.921 66 S CB -0.165 62.939 63.200 -0.161 0.000 0.789 66 S HN 0.149 nan 8.310 nan 0.000 0.497 67 N N 2.915 121.533 118.700 -0.137 0.000 2.470 67 N HA 0.239 4.978 4.740 -0.003 0.000 0.268 67 N C -1.960 173.448 175.510 -0.170 0.000 1.136 67 N CA -1.555 51.396 53.050 -0.166 0.000 0.961 67 N CB 1.459 39.857 38.487 -0.149 0.000 1.067 67 N HN -0.033 nan 8.380 nan 0.000 0.468 68 P HA -0.085 nan 4.420 nan 0.000 0.216 68 P C 0.765 177.943 177.300 -0.203 0.000 1.153 68 P CA 1.348 64.353 63.100 -0.158 0.000 0.858 68 P CB 0.358 31.973 31.700 -0.142 0.000 0.789 69 R N -0.770 119.500 120.500 -0.384 0.000 2.235 69 R HA -0.087 4.252 4.340 -0.003 0.000 0.213 69 R C 2.094 178.212 176.300 -0.303 0.000 1.059 69 R CA 0.788 56.594 56.100 -0.489 0.000 0.997 69 R CB -0.992 28.701 30.300 -1.012 0.000 0.884 69 R HN 0.211 nan 8.270 nan 0.000 0.462 70 E N 1.078 121.173 120.200 -0.174 0.000 2.085 70 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 70 E C 1.641 178.339 176.600 0.163 0.000 0.994 70 E CA 1.550 58.043 56.400 0.156 0.000 0.801 70 E CB 0.005 29.779 29.700 0.124 0.000 0.743 70 E HN 0.231 nan 8.360 nan 0.000 0.453 71 K N 0.165 120.598 120.400 0.054 0.000 2.057 71 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 71 K C 1.933 178.562 176.600 0.050 0.000 1.049 71 K CA 1.678 57.991 56.287 0.042 0.000 0.931 71 K CB -0.063 32.439 32.500 0.003 0.000 0.714 71 K HN 0.193 nan 8.250 nan 0.000 0.440 72 E N -0.510 119.720 120.200 0.051 0.000 2.047 72 E HA -0.229 4.119 4.350 -0.003 0.000 0.191 72 E C 1.928 178.605 176.600 0.129 0.000 0.987 72 E CA 1.352 57.787 56.400 0.057 0.000 0.799 72 E CB -0.309 29.420 29.700 0.048 0.000 0.752 72 E HN 0.366 nan 8.360 nan 0.000 0.449 73 Y N 2.388 122.785 120.300 0.161 0.000 2.097 73 Y HA -0.262 4.286 4.550 -0.004 0.000 0.282 73 Y C 1.979 178.013 175.900 0.222 0.000 1.152 73 Y CA 1.632 59.915 58.100 0.305 0.000 1.136 73 Y CB 0.026 38.698 38.460 0.353 0.000 0.975 73 Y HN -0.199 nan 8.280 nan 0.000 0.498 74 K N 0.492 120.882 120.400 -0.016 0.000 2.063 74 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 74 K C 1.733 178.250 176.600 -0.139 0.000 1.048 74 K CA 1.528 57.741 56.287 -0.123 0.000 0.928 74 K CB -0.768 31.753 32.500 0.036 0.000 0.713 74 K HN 0.462 nan 8.250 nan 0.000 0.442 75 N N 1.069 119.718 118.700 -0.083 0.000 2.188 75 N HA -0.134 4.604 4.740 -0.003 0.000 0.184 75 N C 1.834 177.257 175.510 -0.146 0.000 1.018 75 N CA 0.651 53.646 53.050 -0.092 0.000 0.858 75 N CB -0.263 38.185 38.487 -0.066 0.000 0.989 75 N HN 0.039 nan 8.380 nan 0.000 0.426 76 L N 1.788 122.895 121.223 -0.193 0.000 2.109 76 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 76 L C 2.350 179.048 176.870 -0.286 0.000 1.086 76 L CA 1.375 56.019 54.840 -0.326 0.000 0.760 76 L CB -0.501 41.233 42.059 -0.541 0.000 0.910 76 L HN 0.008 nan 8.230 nan 0.000 0.437 77 R N 0.068 120.437 120.500 -0.218 0.000 2.091 77 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 77 R C 1.957 178.183 176.300 -0.123 0.000 1.136 77 R CA 2.128 58.131 56.100 -0.161 0.000 0.959 77 R CB -0.683 29.346 30.300 -0.451 0.000 0.856 77 R HN 0.597 nan 8.270 nan 0.000 0.437 78 N N -0.224 118.398 118.700 -0.130 0.000 2.142 78 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 78 N C 1.806 177.270 175.510 -0.078 0.000 1.023 78 N CA 1.040 54.039 53.050 -0.084 0.000 0.852 78 N CB -0.120 38.324 38.487 -0.072 0.000 0.998 78 N HN 0.248 nan 8.380 nan 0.000 0.424 79 A N 1.480 124.236 122.820 -0.106 0.000 1.933 79 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 79 A C 2.008 179.541 177.584 -0.085 0.000 1.175 79 A CA 1.028 53.005 52.037 -0.101 0.000 0.628 79 A CB -0.394 18.521 19.000 -0.143 0.000 0.814 79 A HN 0.144 nan 8.150 nan 0.000 0.444 80 I N 0.869 121.380 120.570 -0.097 0.000 2.133 80 I HA -0.172 3.996 4.170 -0.003 0.000 0.238 80 I C 2.715 178.823 176.117 -0.015 0.000 1.074 80 I CA 2.023 63.291 61.300 -0.055 0.000 1.342 80 I CB -1.697 36.281 38.000 -0.038 0.000 1.053 80 I HN 0.494 nan 8.210 nan 0.000 0.404 81 S N 0.582 116.273 115.700 -0.015 0.000 2.537 81 S HA -0.174 4.295 4.470 -0.003 0.000 0.240 81 S C 1.820 176.419 174.600 -0.001 0.000 0.981 81 S CA 0.863 59.063 58.200 -0.000 0.000 0.948 81 S CB -0.326 62.871 63.200 -0.005 0.000 0.759 81 S HN 0.259 nan 8.310 nan 0.000 0.531 82 K N 2.489 122.882 120.400 -0.012 0.000 2.062 82 K HA 0.077 4.395 4.320 -0.003 0.000 0.205 82 K C 0.640 177.243 176.600 0.004 0.000 1.051 82 K CA 0.983 57.264 56.287 -0.009 0.000 0.941 82 K CB -0.298 32.189 32.500 -0.022 0.000 0.719 82 K HN 0.482 nan 8.250 nan 0.000 0.440 83 N N 1.042 119.749 118.700 0.011 0.000 2.817 83 N HA 0.094 4.832 4.740 -0.003 0.000 0.234 83 N C -1.563 173.974 175.510 0.045 0.000 1.066 83 N CA -0.276 52.791 53.050 0.027 0.000 0.926 83 N CB 0.353 38.857 38.487 0.028 0.000 1.176 83 N HN -0.041 nan 8.380 nan 0.000 0.506 84 K N 3.037 123.463 120.400 0.043 0.000 2.276 84 K HA 0.278 4.596 4.320 -0.003 0.000 0.283 84 K C 0.424 177.063 176.600 0.065 0.000 1.044 84 K CA -0.635 55.682 56.287 0.050 0.000 0.944 84 K CB 1.116 33.638 32.500 0.038 0.000 1.012 84 K HN 0.563 nan 8.250 nan 0.000 0.472 85 I N 0.398 121.014 120.570 0.076 0.000 2.696 85 I HA -0.003 4.165 4.170 -0.003 0.000 0.284 85 I C 0.977 177.134 176.117 0.066 0.000 1.129 85 I CA -0.316 61.041 61.300 0.093 0.000 1.410 85 I CB 0.743 38.804 38.000 0.101 0.000 1.399 85 I HN 0.722 nan 8.210 nan 0.000 0.579 86 D N 3.714 124.157 120.400 0.072 0.000 2.249 86 D HA -0.011 4.628 4.640 -0.003 0.000 0.205 86 D C 0.176 176.492 176.300 0.026 0.000 0.962 86 D CA 0.855 54.884 54.000 0.048 0.000 0.860 86 D CB 0.181 41.014 40.800 0.056 0.000 0.955 86 D HN 0.480 nan 8.370 nan 0.000 0.505 87 K N 0.112 120.524 120.400 0.020 0.000 2.443 87 K HA 0.522 4.840 4.320 -0.003 0.000 0.251 87 K C -2.704 173.884 176.600 -0.020 0.000 0.972 87 K CA -2.279 54.002 56.287 -0.011 0.000 0.833 87 K CB 2.245 34.725 32.500 -0.033 0.000 1.317 87 K HN -0.209 nan 8.250 nan 0.000 0.441 88 P HA 0.210 nan 4.420 nan 0.000 0.271 88 P C -0.866 176.399 177.300 -0.058 0.000 1.233 88 P CA -0.208 62.864 63.100 -0.047 0.000 0.789 88 P CB 0.485 32.148 31.700 -0.061 0.000 0.951 89 I N 0.793 121.333 120.570 -0.050 0.000 2.841 89 I HA 0.335 4.503 4.170 -0.003 0.000 0.298 89 I C -1.386 174.699 176.117 -0.052 0.000 1.304 89 I CA -0.864 60.412 61.300 -0.041 0.000 1.019 89 I CB 2.123 40.131 38.000 0.013 0.000 1.282 89 I HN 0.198 nan 8.210 nan 0.000 0.432 90 N N 5.292 123.965 118.700 -0.045 0.000 2.430 90 N HA 0.626 5.364 4.740 -0.003 0.000 0.292 90 N C -0.941 174.539 175.510 -0.049 0.000 1.051 90 N CA -0.429 52.535 53.050 -0.145 0.000 0.917 90 N CB 2.068 40.440 38.487 -0.192 0.000 1.164 90 N HN 0.384 nan 8.380 nan 0.000 0.484 91 V N -0.883 118.954 119.914 -0.128 0.000 3.103 91 V HA 0.702 4.820 4.120 -0.003 0.000 0.318 91 V C -1.313 174.707 176.094 -0.123 0.000 1.114 91 V CA -0.720 61.605 62.300 0.042 0.000 1.020 91 V CB 1.290 33.199 31.823 0.143 0.000 1.085 91 V HN 0.518 nan 8.190 nan 0.000 0.446 92 Y N 1.754 122.123 120.300 0.115 0.000 2.442 92 Y HA 0.835 5.383 4.550 -0.003 0.000 0.344 92 Y C -0.532 175.405 175.900 0.062 0.000 0.976 92 Y CA -0.748 57.355 58.100 0.004 0.000 1.040 92 Y CB 2.076 40.468 38.460 -0.114 0.000 1.228 92 Y HN 0.924 nan 8.280 nan 0.000 0.451 93 Y N -0.512 119.779 120.300 -0.015 0.000 2.558 93 Y HA 0.716 5.264 4.550 -0.002 0.000 0.333 93 Y C -2.104 173.734 175.900 -0.103 0.000 1.125 93 Y CA -2.302 55.788 58.100 -0.016 0.000 1.039 93 Y CB 0.829 39.337 38.460 0.079 0.000 1.331 93 Y HN 0.378 nan 8.280 nan 0.000 0.456 94 F N 2.563 122.652 119.950 0.231 0.000 2.396 94 F HA 0.527 5.052 4.527 -0.003 0.000 0.343 94 F C 0.427 176.370 175.800 0.238 0.000 1.104 94 F CA 0.042 58.134 58.000 0.153 0.000 1.161 94 F CB 1.149 40.223 39.000 0.123 0.000 1.146 94 F HN 0.485 nan 8.300 nan 0.000 0.522 95 E N 0.538 120.951 120.200 0.355 0.000 2.369 95 E HA 0.245 4.593 4.350 -0.003 0.000 0.270 95 E C -1.118 175.615 176.600 0.222 0.000 0.909 95 E CA -0.678 55.897 56.400 0.291 0.000 0.775 95 E CB 2.315 32.193 29.700 0.297 0.000 1.270 95 E HN 0.439 nan 8.360 nan 0.000 0.445 96 S N 1.356 117.132 115.700 0.127 0.000 2.537 96 S HA 0.270 4.739 4.470 -0.003 0.000 0.275 96 S C -1.872 172.778 174.600 0.084 0.000 1.272 96 S CA -1.335 56.925 58.200 0.100 0.000 1.050 96 S CB 0.891 64.122 63.200 0.051 0.000 0.961 96 S HN 0.149 nan 8.310 nan 0.000 0.496 97 P HA -0.049 nan 4.420 nan 0.000 0.219 97 P C 0.671 178.073 177.300 0.171 0.000 1.146 97 P CA 0.953 64.195 63.100 0.237 0.000 0.808 97 P CB 0.106 32.011 31.700 0.342 0.000 0.779 98 E N -0.361 119.886 120.200 0.077 0.000 2.204 98 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 98 E C 1.842 178.386 176.600 -0.093 0.000 0.990 98 E CA 0.935 57.345 56.400 0.018 0.000 0.821 98 E CB -0.518 29.184 29.700 0.003 0.000 0.750 98 E HN 0.106 nan 8.360 nan 0.000 0.477 99 K N -0.032 120.222 120.400 -0.244 0.000 2.211 99 K HA -0.087 4.232 4.320 -0.003 0.000 0.204 99 K C 0.348 176.474 176.600 -0.790 0.000 1.047 99 K CA 1.055 57.023 56.287 -0.530 0.000 0.935 99 K CB -0.092 31.948 32.500 -0.768 0.000 0.728 99 K HN 0.162 nan 8.250 nan 0.000 0.452 100 F N -0.664 119.135 119.950 -0.252 0.000 2.684 100 F HA 0.364 4.890 4.527 -0.002 0.000 0.298 100 F C 0.779 176.487 175.800 -0.153 0.000 1.120 100 F CA -0.012 57.643 58.000 -0.574 0.000 1.332 100 F CB 0.495 39.104 39.000 -0.652 0.000 0.986 100 F HN 0.046 nan 8.300 nan 0.000 0.524 101 A N -0.106 122.771 122.820 0.094 0.000 3.021 101 A HA -0.336 3.983 4.320 -0.003 0.000 0.257 101 A C 0.254 177.959 177.584 0.202 0.000 1.277 101 A CA 0.538 52.676 52.037 0.168 0.000 1.012 101 A CB -2.659 16.497 19.000 0.259 0.000 1.147 101 A HN 0.381 nan 8.150 nan 0.000 0.861 102 F N 2.107 122.099 119.950 0.069 0.000 2.351 102 F HA 0.442 4.967 4.527 -0.003 0.000 0.362 102 F C 0.486 176.312 175.800 0.043 0.000 1.131 102 F CA -1.055 56.982 58.000 0.061 0.000 1.187 102 F CB 0.239 39.277 39.000 0.063 0.000 1.434 102 F HN 0.226 nan 8.300 nan 0.000 0.553 103 N N 5.982 124.547 118.700 -0.226 0.000 2.843 103 N HA 0.095 4.833 4.740 -0.003 0.000 0.284 103 N C -0.539 174.804 175.510 -0.279 0.000 1.274 103 N CA 0.123 53.069 53.050 -0.173 0.000 1.045 103 N CB 0.125 38.554 38.487 -0.096 0.000 1.370 103 N HN 0.579 nan 8.380 nan 0.000 0.525 104 K N -0.000 120.133 120.400 -0.444 0.000 2.469 104 K HA 0.357 4.676 4.320 -0.003 0.000 0.268 104 K C -0.520 176.054 176.600 -0.043 0.000 1.027 104 K CA -0.724 55.360 56.287 -0.339 0.000 0.893 104 K CB 2.062 34.208 32.500 -0.592 0.000 1.460 104 K HN 0.007 nan 8.250 nan 0.000 0.449 105 E N 1.225 121.456 120.200 0.051 0.000 2.249 105 E HA 0.155 4.503 4.350 -0.003 0.000 0.280 105 E C 0.725 177.466 176.600 0.235 0.000 1.016 105 E CA -0.379 56.106 56.400 0.141 0.000 0.830 105 E CB 0.956 30.701 29.700 0.076 0.000 1.081 105 E HN 0.367 nan 8.360 nan 0.000 0.395 106 I N 2.239 122.950 120.570 0.235 0.000 2.286 106 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 106 I C 1.036 177.218 176.117 0.109 0.000 1.104 106 I CA 1.551 62.960 61.300 0.182 0.000 1.397 106 I CB -0.776 37.284 38.000 0.101 0.000 1.072 106 I HN 0.623 nan 8.210 nan 0.000 0.417 107 R N -1.595 118.948 120.500 0.072 0.000 2.739 107 R HA 0.275 4.614 4.340 -0.003 0.000 0.266 107 R C -0.534 175.776 176.300 0.017 0.000 1.044 107 R CA -0.558 55.562 56.100 0.032 0.000 0.885 107 R CB 0.876 31.174 30.300 -0.003 0.000 1.260 107 R HN -0.150 nan 8.270 nan 0.000 0.477 108 T N -0.120 114.440 114.554 0.009 0.000 2.788 108 T HA 0.097 4.445 4.350 -0.003 0.000 0.287 108 T C 0.684 175.376 174.700 -0.013 0.000 1.007 108 T CA -0.028 62.075 62.100 0.005 0.000 1.005 108 T CB 0.833 69.704 68.868 0.006 0.000 1.012 108 T HN 0.698 nan 8.240 nan 0.000 0.530 109 E N 1.239 121.434 120.200 -0.008 0.000 2.338 109 E HA -0.034 4.315 4.350 -0.003 0.000 0.197 109 E C 1.650 178.239 176.600 -0.018 0.000 1.007 109 E CA 0.986 57.377 56.400 -0.015 0.000 0.849 109 E CB -0.034 29.665 29.700 -0.003 0.000 0.774 109 E HN 0.498 nan 8.360 nan 0.000 0.506 110 N N -0.093 118.599 118.700 -0.012 0.000 2.402 110 N HA -0.004 4.734 4.740 -0.003 0.000 0.174 110 N C 0.001 175.501 175.510 -0.016 0.000 1.027 110 N CA 0.250 53.294 53.050 -0.010 0.000 0.891 110 N CB 0.264 38.749 38.487 -0.003 0.000 1.016 110 N HN 0.125 nan 8.380 nan 0.000 0.439 111 Q N 0.347 120.135 119.800 -0.020 0.000 2.421 111 Q HA 0.179 4.517 4.340 -0.003 0.000 0.255 111 Q C 0.197 176.171 176.000 -0.044 0.000 1.013 111 Q CA 0.138 55.927 55.803 -0.023 0.000 0.895 111 Q CB 0.597 29.325 28.738 -0.017 0.000 1.271 111 Q HN 0.296 nan 8.270 nan 0.000 0.460 112 N N 0.625 119.302 118.700 -0.038 0.000 2.348 112 N HA 0.044 4.782 4.740 -0.003 0.000 0.183 112 N C -0.467 175.009 175.510 -0.056 0.000 1.094 112 N CA 0.475 53.495 53.050 -0.050 0.000 0.885 112 N CB 0.828 39.301 38.487 -0.023 0.000 1.065 112 N HN 0.521 nan 8.380 nan 0.000 0.472 113 E N 0.425 120.603 120.200 -0.036 0.000 2.235 113 E HA 0.522 4.870 4.350 -0.003 0.000 0.265 113 E C -0.517 176.075 176.600 -0.015 0.000 0.940 113 E CA -0.583 55.801 56.400 -0.026 0.000 0.819 113 E CB 2.348 32.039 29.700 -0.016 0.000 1.206 113 E HN -0.040 nan 8.360 nan 0.000 0.409 114 I N 1.928 122.499 120.570 0.002 0.000 2.389 114 I HA 0.135 4.304 4.170 -0.003 0.000 0.288 114 I C 0.280 176.424 176.117 0.045 0.000 0.999 114 I CA -0.635 60.688 61.300 0.039 0.000 1.129 114 I CB 1.617 39.666 38.000 0.082 0.000 1.288 114 I HN 0.507 nan 8.210 nan 0.000 0.444 115 S N 6.215 121.949 115.700 0.056 0.000 2.580 115 S HA 0.080 4.548 4.470 -0.003 0.000 0.266 115 S C 1.119 175.764 174.600 0.073 0.000 1.354 115 S CA -0.566 57.664 58.200 0.050 0.000 1.008 115 S CB 1.077 64.310 63.200 0.055 0.000 0.898 115 S HN 0.665 nan 8.310 nan 0.000 0.555 116 L N 0.673 121.920 121.223 0.041 0.000 2.056 116 L HA -0.041 4.298 4.340 -0.003 0.000 0.207 116 L C 2.173 179.113 176.870 0.115 0.000 1.078 116 L CA 2.136 57.004 54.840 0.046 0.000 0.749 116 L CB -1.675 40.388 42.059 0.006 0.000 0.901 116 L HN 0.825 nan 8.230 nan 0.000 0.433 117 E N 0.356 120.614 120.200 0.096 0.000 2.051 117 E HA -0.224 4.125 4.350 -0.003 0.000 0.192 117 E C 2.112 178.798 176.600 0.144 0.000 0.991 117 E CA 1.295 57.759 56.400 0.106 0.000 0.799 117 E CB -0.114 29.636 29.700 0.082 0.000 0.748 117 E HN 0.209 nan 8.360 nan 0.000 0.449 118 K N -0.197 120.297 120.400 0.156 0.000 2.057 118 K HA -0.066 4.252 4.320 -0.003 0.000 0.207 118 K C 1.788 178.468 176.600 0.132 0.000 1.049 118 K CA 0.836 57.234 56.287 0.186 0.000 0.931 118 K CB -0.504 32.100 32.500 0.173 0.000 0.714 118 K HN 0.120 nan 8.250 nan 0.000 0.440 119 F N 1.291 121.236 119.950 -0.009 0.000 2.146 119 F HA -0.153 4.373 4.527 -0.003 0.000 0.298 119 F C 1.536 177.306 175.800 -0.050 0.000 1.096 119 F CA 1.609 59.578 58.000 -0.052 0.000 1.275 119 F CB -0.192 38.789 39.000 -0.032 0.000 1.008 119 F HN 0.133 nan 8.300 nan 0.000 0.480 120 N N -0.310 118.531 118.700 0.234 0.000 2.188 120 N HA -0.201 4.538 4.740 -0.003 0.000 0.184 120 N C 1.836 177.373 175.510 0.045 0.000 1.018 120 N CA 1.012 54.145 53.050 0.138 0.000 0.858 120 N CB -0.230 38.345 38.487 0.147 0.000 0.989 120 N HN 0.418 nan 8.380 nan 0.000 0.426 121 E N 0.864 121.115 120.200 0.085 0.000 2.106 121 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 121 E C 1.980 178.636 176.600 0.093 0.000 0.984 121 E CA 0.573 57.067 56.400 0.157 0.000 0.806 121 E CB 0.099 29.977 29.700 0.296 0.000 0.750 121 E HN 0.182 nan 8.360 nan 0.000 0.458 122 L N 1.393 122.471 121.223 -0.242 0.000 2.056 122 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 122 L C 2.230 178.880 176.870 -0.367 0.000 1.078 122 L CA 1.843 56.281 54.840 -0.671 0.000 0.749 122 L CB -0.395 41.094 42.059 -0.951 0.000 0.901 122 L HN -0.047 nan 8.230 nan 0.000 0.433 123 K N -0.353 119.838 120.400 -0.348 0.000 2.032 123 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 123 K C 1.943 178.479 176.600 -0.106 0.000 1.048 123 K CA 2.070 58.198 56.287 -0.265 0.000 0.927 123 K CB -0.098 32.259 32.500 -0.238 0.000 0.712 123 K HN 0.501 nan 8.250 nan 0.000 0.441 124 E N -0.843 119.334 120.200 -0.039 0.000 2.208 124 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 124 E C 1.743 178.377 176.600 0.058 0.000 0.988 124 E CA 1.289 57.701 56.400 0.020 0.000 0.828 124 E CB 0.137 29.865 29.700 0.046 0.000 0.763 124 E HN 0.320 nan 8.360 nan 0.000 0.478 125 T N 1.549 116.154 114.554 0.085 0.000 2.896 125 T HA -0.009 4.340 4.350 -0.003 0.000 0.263 125 T C 1.639 176.457 174.700 0.197 0.000 1.050 125 T CA 0.763 62.968 62.100 0.176 0.000 1.140 125 T CB 0.002 69.060 68.868 0.317 0.000 0.877 125 T HN 0.271 nan 8.240 nan 0.000 0.457 126 I N -0.200 120.429 120.570 0.099 0.000 3.517 126 I HA 0.448 4.616 4.170 -0.003 0.000 0.346 126 I C 1.185 177.329 176.117 0.045 0.000 1.510 126 I CA -0.510 60.877 61.300 0.144 0.000 1.090 126 I CB -0.020 37.943 38.000 -0.062 0.000 1.506 126 I HN 0.057 nan 8.210 nan 0.000 0.477 127 Q N 2.088 121.906 119.800 0.030 0.000 1.714 127 Q HA 0.015 4.353 4.340 -0.003 0.000 0.383 127 Q C -0.229 175.760 176.000 -0.017 0.000 0.936 127 Q CA 1.076 56.872 55.803 -0.011 0.000 0.888 127 Q CB 0.270 29.003 28.738 -0.009 0.000 0.973 127 Q HN 0.574 nan 8.270 nan 0.000 0.420 128 D N 1.382 121.767 120.400 -0.024 0.000 2.631 128 D HA 0.231 4.869 4.640 -0.003 0.000 0.227 128 D C -1.232 175.016 176.300 -0.088 0.000 1.146 128 D CA 0.219 54.191 54.000 -0.046 0.000 1.009 128 D CB 0.391 41.170 40.800 -0.035 0.000 1.057 128 D HN 0.037 nan 8.370 nan 0.000 0.509 129 K N 0.910 121.223 120.400 -0.145 0.000 2.498 129 K HA 0.471 4.790 4.320 -0.003 0.000 0.254 129 K C -1.326 175.025 176.600 -0.415 0.000 0.933 129 K CA -1.024 55.059 56.287 -0.340 0.000 0.806 129 K CB 2.174 34.330 32.500 -0.574 0.000 1.301 129 K HN -0.022 nan 8.250 nan 0.000 0.432 130 L N 2.990 123.977 121.223 -0.393 0.000 2.272 130 L HA 0.449 4.787 4.340 -0.003 0.000 0.289 130 L C -1.038 175.650 176.870 -0.303 0.000 1.032 130 L CA -0.042 54.663 54.840 -0.224 0.000 0.810 130 L CB 0.247 42.246 42.059 -0.100 0.000 1.205 130 L HN 0.437 nan 8.230 nan 0.000 0.422 131 F N 2.454 122.484 119.950 0.133 0.000 2.411 131 F HA 0.447 4.972 4.527 -0.003 0.000 0.352 131 F C 0.360 176.247 175.800 0.144 0.000 1.123 131 F CA -1.238 56.866 58.000 0.173 0.000 1.044 131 F CB 1.067 40.265 39.000 0.330 0.000 1.135 131 F HN 0.344 nan 8.300 nan 0.000 0.461 132 K N 2.692 123.234 120.400 0.236 0.000 2.368 132 K HA 0.332 4.650 4.320 -0.003 0.000 0.282 132 K C -0.742 175.923 176.600 0.109 0.000 1.035 132 K CA -0.418 55.948 56.287 0.131 0.000 0.973 132 K CB 0.531 33.061 32.500 0.049 0.000 0.957 132 K HN 0.353 nan 8.250 nan 0.000 0.474 133 Q N 2.474 122.296 119.800 0.037 0.000 2.337 133 Q HA 0.427 4.766 4.340 -0.003 0.000 0.266 133 Q C -0.954 174.919 176.000 -0.211 0.000 1.023 133 Q CA -0.456 55.312 55.803 -0.057 0.000 0.829 133 Q CB 2.235 30.963 28.738 -0.017 0.000 1.306 133 Q HN 0.769 nan 8.270 nan 0.000 0.449 134 D N 0.021 120.313 120.400 -0.180 0.000 2.596 134 D HA 0.638 5.277 4.640 -0.003 0.000 0.234 134 D C -0.098 176.073 176.300 -0.215 0.000 1.181 134 D CA -0.200 53.668 54.000 -0.220 0.000 0.856 134 D CB 2.523 43.216 40.800 -0.179 0.000 1.498 134 D HN 0.647 nan 8.370 nan 0.000 0.446 135 G N 0.106 108.740 108.800 -0.276 0.000 2.707 135 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.686 135 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.686 135 G C -0.764 174.000 174.900 -0.227 0.000 1.315 135 G CA -1.020 43.886 45.100 -0.324 0.000 0.832 135 G HN 0.359 nan 8.290 nan 0.000 0.573 136 F N 0.740 120.704 119.950 0.024 0.000 2.459 136 F HA 0.585 5.109 4.527 -0.004 0.000 0.346 136 F C 0.995 176.803 175.800 0.014 0.000 1.128 136 F CA 0.743 58.741 58.000 -0.003 0.000 1.268 136 F CB 1.270 40.266 39.000 -0.007 0.000 1.161 136 F HN 0.606 nan 8.300 nan 0.000 0.583 137 K N 1.900 122.419 120.400 0.199 0.000 2.543 137 K HA 0.196 4.514 4.320 -0.003 0.000 0.255 137 K C -1.967 174.690 176.600 0.095 0.000 0.934 137 K CA -0.780 55.559 56.287 0.087 0.000 0.810 137 K CB 1.554 33.994 32.500 -0.100 0.000 1.315 137 K HN 0.514 nan 8.250 nan 0.000 0.433 138 D N 3.334 123.813 120.400 0.131 0.000 2.249 138 D HA 0.283 4.922 4.640 -0.003 0.000 0.246 138 D C -0.208 176.143 176.300 0.085 0.000 1.114 138 D CA -0.130 53.967 54.000 0.161 0.000 0.854 138 D CB 1.805 42.744 40.800 0.232 0.000 1.132 138 D HN 0.393 nan 8.370 nan 0.000 0.461 139 V N -0.559 119.410 119.914 0.092 0.000 3.126 139 V HA 0.754 4.873 4.120 -0.003 0.000 0.314 139 V C -0.235 175.924 176.094 0.109 0.000 1.138 139 V CA -0.810 61.563 62.300 0.121 0.000 1.034 139 V CB 1.962 33.864 31.823 0.132 0.000 1.075 139 V HN 0.406 nan 8.190 nan 0.000 0.442 140 S N 0.064 115.832 115.700 0.112 0.000 2.568 140 S HA 0.678 5.146 4.470 -0.003 0.000 0.302 140 S C -0.010 174.643 174.600 0.089 0.000 1.082 140 S CA -0.623 57.565 58.200 -0.020 0.000 1.009 140 S CB 1.533 64.572 63.200 -0.268 0.000 1.069 140 S HN 0.719 nan 8.310 nan 0.000 0.500 141 L N 3.129 124.394 121.223 0.071 0.000 2.592 141 L HA 0.371 4.709 4.340 -0.003 0.000 0.227 141 L C -0.211 176.856 176.870 0.329 0.000 1.127 141 L CA 0.508 55.503 54.840 0.258 0.000 0.884 141 L CB -1.088 41.107 42.059 0.226 0.000 1.065 141 L HN 0.738 nan 8.230 nan 0.000 0.457 142 Y N -3.429 116.898 120.300 0.045 0.000 2.609 142 Y HA 0.594 5.143 4.550 -0.003 0.000 0.342 142 Y C -0.006 175.424 175.900 -0.783 0.000 1.058 142 Y CA -1.932 56.023 58.100 -0.242 0.000 1.055 142 Y CB 0.523 38.894 38.460 -0.149 0.000 1.292 142 Y HN -0.023 nan 8.280 nan 0.000 0.476 143 E N 3.144 122.785 120.200 -0.932 0.000 2.324 143 E HA 0.291 4.640 4.350 -0.003 0.000 0.271 143 E C -2.456 173.984 176.600 -0.267 0.000 1.028 143 E CA -1.947 53.889 56.400 -0.941 0.000 0.890 143 E CB 0.559 29.887 29.700 -0.621 0.000 1.004 143 E HN 0.454 nan 8.360 nan 0.000 0.431 144 P HA 0.049 nan 4.420 nan 0.000 0.265 144 P C -0.394 176.922 177.300 0.027 0.000 1.187 144 P CA 0.178 63.281 63.100 0.005 0.000 0.766 144 P CB 1.037 32.806 31.700 0.115 0.000 0.820 145 G N 1.330 110.179 108.800 0.082 0.000 2.976 145 G HA2 0.244 4.202 3.960 -0.003 0.000 0.276 145 G HA3 0.244 4.202 3.960 -0.003 0.000 0.276 145 G C -0.805 174.116 174.900 0.035 0.000 1.207 145 G CA -0.665 44.456 45.100 0.035 0.000 0.803 145 G HN 0.459 nan 8.290 nan 0.000 0.572 146 N N 0.181 118.894 118.700 0.023 0.000 2.414 146 N HA 0.373 5.111 4.740 -0.003 0.000 0.268 146 N C 1.234 176.757 175.510 0.022 0.000 1.286 146 N CA 2.173 55.236 53.050 0.021 0.000 0.896 146 N CB 0.333 38.828 38.487 0.012 0.000 1.093 146 N HN 1.520 nan 8.380 nan 0.000 0.480 147 G N 2.338 111.153 108.800 0.025 0.000 2.213 147 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.236 147 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.236 147 G C -0.330 174.592 174.900 0.036 0.000 0.991 147 G CA 0.048 45.162 45.100 0.024 0.000 0.629 147 G HN 0.629 nan 8.290 nan 0.000 0.517 148 D N 1.131 121.563 120.400 0.053 0.000 2.312 148 D HA 0.399 5.037 4.640 -0.003 0.000 0.248 148 D C 0.413 176.728 176.300 0.026 0.000 1.086 148 D CA -0.230 53.815 54.000 0.074 0.000 0.948 148 D CB 0.837 41.721 40.800 0.139 0.000 1.162 148 D HN 0.425 nan 8.370 nan 0.000 0.446 149 E N 0.763 120.972 120.200 0.016 0.000 2.344 149 E HA 0.101 4.449 4.350 -0.003 0.000 0.270 149 E C -0.273 176.200 176.600 -0.211 0.000 1.021 149 E CA 0.236 56.602 56.400 -0.058 0.000 0.887 149 E CB 0.822 30.505 29.700 -0.028 0.000 0.997 149 E HN 0.096 nan 8.360 nan 0.000 0.429 150 K N 4.204 124.376 120.400 -0.379 0.000 2.842 150 K HA 0.191 4.509 4.320 -0.003 0.000 0.176 150 K C -2.114 174.092 176.600 -0.656 0.000 1.080 150 K CA -1.284 54.433 56.287 -0.950 0.000 0.954 150 K CB 1.284 33.455 32.500 -0.549 0.000 1.203 150 K HN 0.240 nan 8.250 nan 0.000 0.611 151 P HA -0.209 nan 4.420 nan 0.000 0.217 151 P C 0.438 177.671 177.300 -0.110 0.000 1.148 151 P CA 1.324 64.292 63.100 -0.221 0.000 0.828 151 P CB 0.240 31.878 31.700 -0.104 0.000 0.783 152 T N -7.248 107.237 114.554 -0.114 0.000 2.812 152 T HA 0.475 4.823 4.350 -0.003 0.000 0.294 152 T C -2.760 172.115 174.700 0.291 0.000 1.159 152 T CA -1.889 60.282 62.100 0.119 0.000 1.008 152 T CB 1.724 70.717 68.868 0.209 0.000 1.289 152 T HN -0.336 nan 8.240 nan 0.000 0.514 153 P HA 0.348 nan 4.420 nan 0.000 0.257 153 P C -0.287 177.244 177.300 0.384 0.000 1.281 153 P CA -0.107 63.175 63.100 0.303 0.000 0.826 153 P CB 0.156 31.900 31.700 0.073 0.000 1.237 154 L N 0.787 122.243 121.223 0.389 0.000 2.319 154 L HA 0.411 4.749 4.340 -0.003 0.000 0.281 154 L C -1.161 175.831 176.870 0.204 0.000 1.005 154 L CA -0.935 54.055 54.840 0.250 0.000 0.828 154 L CB 1.290 43.458 42.059 0.181 0.000 1.227 154 L HN -0.141 nan 8.230 nan 0.000 0.415 155 L N 6.811 128.030 121.223 -0.007 0.000 2.313 155 L HA 0.553 4.891 4.340 -0.003 0.000 0.283 155 L C -0.720 175.979 176.870 -0.285 0.000 1.013 155 L CA -0.400 54.226 54.840 -0.357 0.000 0.816 155 L CB 1.812 43.583 42.059 -0.481 0.000 1.236 155 L HN 0.571 nan 8.230 nan 0.000 0.419 156 I N 4.552 124.854 120.570 -0.447 0.000 2.359 156 I HA 0.192 4.361 4.170 -0.003 0.000 0.294 156 I C -0.804 175.077 176.117 -0.393 0.000 0.987 156 I CA -0.643 60.370 61.300 -0.479 0.000 1.225 156 I CB 1.371 38.862 38.000 -0.848 0.000 1.366 156 I HN 0.592 nan 8.210 nan 0.000 0.466 157 H N 7.387 126.228 119.070 -0.383 0.000 2.718 157 H HA 0.501 5.056 4.556 -0.003 0.000 0.295 157 H C -1.627 173.502 175.328 -0.332 0.000 1.051 157 H CA -0.370 55.402 56.048 -0.460 0.000 1.260 157 H CB 0.861 30.399 29.762 -0.373 0.000 1.403 157 H HN 0.459 nan 8.280 nan 0.000 0.488 158 L N 5.708 126.656 121.223 -0.457 0.000 2.341 158 L HA 0.434 4.772 4.340 -0.003 0.000 0.278 158 L C -0.737 175.916 176.870 -0.362 0.000 1.005 158 L CA -1.033 53.613 54.840 -0.323 0.000 0.818 158 L CB 1.110 43.132 42.059 -0.062 0.000 1.259 158 L HN 0.700 nan 8.230 nan 0.000 0.418 159 K N 5.489 125.689 120.400 -0.333 0.000 2.234 159 K HA 0.528 4.846 4.320 -0.003 0.000 0.277 159 K C -1.365 175.120 176.600 -0.192 0.000 1.038 159 K CA -0.641 55.488 56.287 -0.262 0.000 0.888 159 K CB 1.405 33.759 32.500 -0.242 0.000 1.091 159 K HN 0.522 nan 8.250 nan 0.000 0.467 160 L N 4.646 125.787 121.223 -0.136 0.000 2.289 160 L HA 0.386 4.724 4.340 -0.003 0.000 0.285 160 L C -2.175 174.646 176.870 -0.082 0.000 1.049 160 L CA -2.591 52.184 54.840 -0.109 0.000 0.804 160 L CB 1.352 43.387 42.059 -0.039 0.000 1.195 160 L HN 0.471 nan 8.230 nan 0.000 0.428 161 P HA 0.035 nan 4.420 nan 0.000 0.270 161 P C 0.270 177.554 177.300 -0.028 0.000 1.227 161 P CA -0.222 62.843 63.100 -0.058 0.000 0.788 161 P CB 0.597 32.261 31.700 -0.059 0.000 0.926 162 K N 0.906 121.293 120.400 -0.022 0.000 2.030 162 K HA -0.243 4.075 4.320 -0.003 0.000 0.222 162 K C 0.447 177.053 176.600 0.010 0.000 1.056 162 K CA 2.202 58.485 56.287 -0.007 0.000 0.957 162 K CB -0.740 31.755 32.500 -0.007 0.000 0.727 162 K HN 0.456 nan 8.250 nan 0.000 0.452 163 N N 0.798 119.505 118.700 0.012 0.000 2.758 163 N HA 0.061 4.800 4.740 -0.003 0.000 0.293 163 N C -1.297 174.232 175.510 0.031 0.000 1.273 163 N CA 0.083 53.147 53.050 0.023 0.000 1.022 163 N CB 0.878 39.377 38.487 0.020 0.000 1.334 163 N HN 0.059 nan 8.380 nan 0.000 0.519 164 T N -0.142 114.434 114.554 0.036 0.000 2.869 164 T HA 0.365 4.713 4.350 -0.003 0.000 0.295 164 T C 0.996 175.734 174.700 0.063 0.000 0.987 164 T CA -0.641 61.491 62.100 0.053 0.000 1.109 164 T CB 1.060 69.960 68.868 0.053 0.000 0.932 164 T HN 0.297 nan 8.240 nan 0.000 0.518 165 G N 2.589 111.428 108.800 0.065 0.000 2.406 165 G HA2 0.504 4.462 3.960 -0.003 0.000 0.251 165 G HA3 0.504 4.462 3.960 -0.003 0.000 0.251 165 G C -0.632 174.311 174.900 0.073 0.000 1.271 165 G CA -0.387 44.748 45.100 0.059 0.000 0.859 165 G HN 0.705 nan 8.290 nan 0.000 0.540 166 M N 2.857 122.501 119.600 0.074 0.000 2.277 166 M HA 0.461 4.939 4.480 -0.003 0.000 0.282 166 M C -2.038 174.310 176.300 0.079 0.000 1.074 166 M CA -0.953 54.402 55.300 0.092 0.000 0.954 166 M CB 2.113 34.791 32.600 0.129 0.000 1.672 166 M HN 0.411 nan 8.290 nan 0.000 0.471 167 L N 7.784 129.052 121.223 0.074 0.000 2.337 167 L HA 0.661 5.000 4.340 -0.003 0.000 0.269 167 L C -2.626 174.336 176.870 0.154 0.000 1.018 167 L CA -1.381 53.502 54.840 0.073 0.000 0.876 167 L CB 1.269 43.328 42.059 -0.000 0.000 1.236 167 L HN 0.393 nan 8.230 nan 0.000 0.436 168 P HA 0.302 nan 4.420 nan 0.000 0.276 168 P C -1.814 175.560 177.300 0.122 0.000 1.235 168 P CA 0.232 63.374 63.100 0.070 0.000 0.772 168 P CB 0.462 32.153 31.700 -0.015 0.000 0.871 169 Y N 1.167 121.459 120.300 -0.012 0.000 2.588 169 Y HA 0.719 5.268 4.550 -0.002 0.000 0.343 169 Y C -1.376 174.525 175.900 0.000 0.000 1.065 169 Y CA -1.594 56.497 58.100 -0.015 0.000 1.038 169 Y CB 1.102 39.555 38.460 -0.012 0.000 1.297 169 Y HN 0.093 nan 8.280 nan 0.000 0.467 170 I N 3.006 123.634 120.570 0.097 0.000 2.354 170 I HA 0.322 4.491 4.170 -0.003 0.000 0.292 170 I C 0.093 176.289 176.117 0.132 0.000 0.989 170 I CA -0.359 60.951 61.300 0.016 0.000 1.188 170 I CB 1.658 39.663 38.000 0.008 0.000 1.342 170 I HN 0.948 nan 8.210 nan 0.000 0.457 171 N N 2.929 121.681 118.700 0.086 0.000 2.218 171 N HA -0.055 4.683 4.740 -0.003 0.000 0.231 171 N C 1.663 177.213 175.510 0.066 0.000 1.036 171 N CA 0.810 53.944 53.050 0.141 0.000 1.139 171 N CB 0.264 38.841 38.487 0.151 0.000 1.456 171 N HN 0.681 nan 8.380 nan 0.000 0.608 172 S N 0.008 115.732 115.700 0.040 0.000 2.288 172 S HA 0.157 4.625 4.470 -0.003 0.000 0.198 172 S C 1.113 175.720 174.600 0.011 0.000 1.021 172 S CA 0.572 58.785 58.200 0.022 0.000 0.973 172 S CB -0.367 62.843 63.200 0.017 0.000 0.946 172 S HN 0.432 nan 8.310 nan 0.000 0.470 173 N N 1.774 120.475 118.700 0.002 0.000 2.266 173 N HA 0.179 4.917 4.740 -0.003 0.000 0.217 173 N C -1.142 174.359 175.510 -0.015 0.000 1.211 173 N CA 0.502 53.549 53.050 -0.006 0.000 0.881 173 N CB 0.273 38.757 38.487 -0.005 0.000 1.153 173 N HN 0.681 nan 8.380 nan 0.000 0.489 174 D N 0.481 120.871 120.400 -0.017 0.000 2.253 174 D HA 0.345 4.984 4.640 -0.003 0.000 0.249 174 D C 0.149 176.410 176.300 -0.066 0.000 1.049 174 D CA -0.583 53.401 54.000 -0.026 0.000 0.929 174 D CB 1.483 42.278 40.800 -0.008 0.000 1.176 174 D HN -0.302 nan 8.370 nan 0.000 0.437 175 V N 1.057 120.927 119.914 -0.073 0.000 2.607 175 V HA 0.366 4.485 4.120 -0.003 0.000 0.289 175 V C 0.450 176.427 176.094 -0.194 0.000 1.053 175 V CA -0.448 61.771 62.300 -0.135 0.000 0.996 175 V CB 0.799 32.571 31.823 -0.086 0.000 0.995 175 V HN 0.512 nan 8.190 nan 0.000 0.476 176 K N 1.553 121.701 120.400 -0.420 0.000 2.444 176 K HA 0.728 5.046 4.320 -0.003 0.000 0.252 176 K C -1.130 175.241 176.600 -0.382 0.000 0.993 176 K CA -0.804 55.206 56.287 -0.461 0.000 0.847 176 K CB 2.457 34.532 32.500 -0.709 0.000 1.340 176 K HN 0.666 nan 8.250 nan 0.000 0.446 177 T N 1.611 116.106 114.554 -0.099 0.000 2.840 177 T HA 0.378 4.726 4.350 -0.003 0.000 0.287 177 T C -1.295 173.514 174.700 0.182 0.000 0.991 177 T CA -0.660 61.485 62.100 0.075 0.000 0.964 177 T CB 0.964 69.893 68.868 0.102 0.000 0.954 177 T HN 0.281 nan 8.240 nan 0.000 0.438 178 L N 5.515 126.876 121.223 0.231 0.000 2.322 178 L HA 0.833 5.171 4.340 -0.003 0.000 0.281 178 L C -0.811 176.098 176.870 0.066 0.000 1.014 178 L CA -0.694 54.223 54.840 0.129 0.000 0.815 178 L CB 0.761 42.795 42.059 -0.041 0.000 1.247 178 L HN 0.765 nan 8.230 nan 0.000 0.421 179 I N 0.176 120.791 120.570 0.076 0.000 3.174 179 I HA 0.641 4.809 4.170 -0.003 0.000 0.313 179 I C -1.141 175.064 176.117 0.146 0.000 1.155 179 I CA -0.798 60.561 61.300 0.098 0.000 0.977 179 I CB 2.236 40.302 38.000 0.110 0.000 1.248 179 I HN 0.661 nan 8.210 nan 0.000 0.453 180 E N 2.350 122.630 120.200 0.134 0.000 2.185 180 E HA 0.319 4.667 4.350 -0.003 0.000 0.261 180 E C -1.302 175.267 176.600 -0.052 0.000 0.879 180 E CA -0.641 55.819 56.400 0.099 0.000 0.756 180 E CB 1.601 31.372 29.700 0.118 0.000 1.152 180 E HN 0.621 nan 8.360 nan 0.000 0.416 181 Q N 2.650 122.335 119.800 -0.191 0.000 2.304 181 Q HA 0.137 4.475 4.340 -0.003 0.000 0.260 181 Q C -0.418 175.252 176.000 -0.551 0.000 0.965 181 Q CA 0.229 55.702 55.803 -0.550 0.000 0.898 181 Q CB 0.914 29.350 28.738 -0.504 0.000 1.196 181 Q HN 0.367 nan 8.270 nan 0.000 0.402 182 D N 2.561 122.518 120.400 -0.738 0.000 3.453 182 D HA 0.130 4.769 4.640 -0.003 0.000 0.312 182 D C -1.651 174.510 176.300 -0.233 0.000 1.349 182 D CA 0.033 53.821 54.000 -0.353 0.000 0.739 182 D CB 0.190 40.896 40.800 -0.156 0.000 1.312 182 D HN 0.611 nan 8.370 nan 0.000 0.628 183 Y N -2.644 117.643 120.300 -0.022 0.000 2.905 183 Y HA 0.662 5.210 4.550 -0.002 0.000 0.322 183 Y C -0.826 175.082 175.900 0.013 0.000 1.455 183 Y CA -1.177 56.913 58.100 -0.017 0.000 1.083 183 Y CB 0.653 39.108 38.460 -0.008 0.000 1.473 183 Y HN -0.220 nan 8.280 nan 0.000 0.449 184 S N 0.807 116.718 115.700 0.351 0.000 2.532 184 S HA 0.722 5.190 4.470 -0.003 0.000 0.301 184 S C -0.942 173.829 174.600 0.286 0.000 1.083 184 S CA -0.722 57.636 58.200 0.263 0.000 1.025 184 S CB 1.167 64.439 63.200 0.120 0.000 1.056 184 S HN 0.475 nan 8.310 nan 0.000 0.494 185 I N 2.058 122.808 120.570 0.301 0.000 2.603 185 I HA 0.492 4.660 4.170 -0.003 0.000 0.300 185 I C -0.175 176.045 176.117 0.172 0.000 1.017 185 I CA -0.675 60.758 61.300 0.221 0.000 1.098 185 I CB 1.854 40.035 38.000 0.302 0.000 1.279 185 I HN 0.354 nan 8.210 nan 0.000 0.437 186 K N 6.320 126.758 120.400 0.064 0.000 2.345 186 K HA 0.573 4.891 4.320 -0.003 0.000 0.255 186 K C -1.260 175.328 176.600 -0.019 0.000 0.934 186 K CA -0.594 55.707 56.287 0.023 0.000 0.801 186 K CB 1.575 34.064 32.500 -0.019 0.000 1.137 186 K HN 0.547 nan 8.250 nan 0.000 0.424 187 I N 5.051 125.600 120.570 -0.035 0.000 2.291 187 I HA 0.035 4.204 4.170 -0.003 0.000 0.292 187 I C 0.574 176.643 176.117 -0.080 0.000 1.064 187 I CA -0.413 60.825 61.300 -0.104 0.000 1.269 187 I CB 1.096 38.983 38.000 -0.189 0.000 1.418 187 I HN 0.676 nan 8.210 nan 0.000 0.485 188 D N 5.205 125.560 120.400 -0.074 0.000 2.194 188 D HA -0.027 4.612 4.640 -0.003 0.000 0.204 188 D C 0.744 177.014 176.300 -0.050 0.000 0.964 188 D CA 1.192 55.158 54.000 -0.056 0.000 0.846 188 D CB 0.490 41.259 40.800 -0.052 0.000 0.962 188 D HN 0.449 nan 8.370 nan 0.000 0.490 189 K N 0.409 120.774 120.400 -0.058 0.000 2.572 189 K HA 0.349 4.668 4.320 -0.003 0.000 0.263 189 K C -1.765 174.801 176.600 -0.055 0.000 0.932 189 K CA -0.618 55.644 56.287 -0.041 0.000 0.838 189 K CB 1.779 34.273 32.500 -0.011 0.000 1.366 189 K HN -0.031 nan 8.250 nan 0.000 0.425 190 I N 1.091 121.630 120.570 -0.052 0.000 2.509 190 I HA 0.747 4.915 4.170 -0.003 0.000 0.293 190 I C -0.689 175.494 176.117 0.110 0.000 1.020 190 I CA -0.974 60.287 61.300 -0.065 0.000 1.088 190 I CB 1.867 39.709 38.000 -0.263 0.000 1.267 190 I HN 0.372 nan 8.210 nan 0.000 0.430 191 V N 2.237 122.238 119.914 0.145 0.000 3.078 191 V HA 0.665 4.783 4.120 -0.003 0.000 0.311 191 V C -0.497 175.734 176.094 0.228 0.000 1.138 191 V CA -0.978 61.456 62.300 0.222 0.000 1.007 191 V CB 1.951 33.838 31.823 0.106 0.000 1.045 191 V HN 0.895 nan 8.190 nan 0.000 0.432 192 R N 2.060 122.675 120.500 0.193 0.000 2.357 192 R HA 0.824 5.162 4.340 -0.003 0.000 0.296 192 R C -0.241 176.119 176.300 0.100 0.000 1.052 192 R CA -0.034 56.154 56.100 0.148 0.000 0.988 192 R CB 1.271 31.602 30.300 0.051 0.000 1.025 192 R HN 0.953 nan 8.270 nan 0.000 0.469 193 I N -1.297 119.351 120.570 0.129 0.000 2.865 193 I HA 0.598 4.767 4.170 -0.003 0.000 0.302 193 I C -1.217 174.999 176.117 0.165 0.000 1.140 193 I CA -1.275 60.093 61.300 0.114 0.000 1.021 193 I CB 2.268 40.325 38.000 0.096 0.000 1.233 193 I HN 0.288 nan 8.210 nan 0.000 0.427 194 V N 6.438 126.430 119.914 0.131 0.000 2.417 194 V HA 0.608 4.727 4.120 -0.003 0.000 0.291 194 V C -0.544 175.649 176.094 0.164 0.000 1.024 194 V CA -0.462 61.933 62.300 0.159 0.000 0.861 194 V CB 1.567 33.445 31.823 0.091 0.000 0.985 194 V HN 0.650 nan 8.190 nan 0.000 0.436 195 I N 5.657 126.380 120.570 0.255 0.000 2.476 195 I HA 0.471 4.639 4.170 -0.003 0.000 0.281 195 I C 0.102 176.336 176.117 0.195 0.000 1.040 195 I CA -0.472 60.930 61.300 0.169 0.000 1.094 195 I CB 1.517 39.543 38.000 0.044 0.000 1.219 195 I HN 0.752 nan 8.210 nan 0.000 0.450 196 E N 4.230 124.498 120.200 0.114 0.000 2.340 196 E HA -0.238 4.111 4.350 -0.003 0.000 0.240 196 E C 1.060 177.717 176.600 0.094 0.000 1.154 196 E CA 0.584 57.040 56.400 0.094 0.000 0.717 196 E CB -1.176 28.580 29.700 0.093 0.000 1.250 196 E HN 1.224 nan 8.360 nan 0.000 0.386 197 G N -0.252 108.597 108.800 0.083 0.000 2.234 197 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.260 197 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.260 197 G C 0.240 175.173 174.900 0.055 0.000 0.987 197 G CA 0.913 46.048 45.100 0.059 0.000 0.625 197 G HN 0.258 nan 8.290 nan 0.000 0.532 198 K N 0.562 121.018 120.400 0.093 0.000 2.164 198 K HA 0.514 4.832 4.320 -0.003 0.000 0.258 198 K C 0.138 176.741 176.600 0.004 0.000 0.951 198 K CA -0.588 55.702 56.287 0.005 0.000 0.844 198 K CB 1.368 33.831 32.500 -0.063 0.000 1.099 198 K HN 0.308 nan 8.250 nan 0.000 0.435 199 Q N 1.772 121.502 119.800 -0.116 0.000 2.259 199 Q HA 0.291 4.629 4.340 -0.003 0.000 0.249 199 Q C -1.114 174.752 176.000 -0.222 0.000 0.914 199 Q CA -0.213 55.563 55.803 -0.044 0.000 0.904 199 Q CB 0.874 29.600 28.738 -0.020 0.000 1.213 199 Q HN 0.429 nan 8.270 nan 0.000 0.428 200 Y N 0.437 120.794 120.300 0.095 0.000 2.545 200 Y HA 0.388 4.936 4.550 -0.003 0.000 0.348 200 Y C -0.287 175.675 175.900 0.104 0.000 1.002 200 Y CA -1.158 57.014 58.100 0.120 0.000 1.039 200 Y CB 1.425 39.983 38.460 0.164 0.000 1.271 200 Y HN 0.419 nan 8.280 nan 0.000 0.467 201 I N 2.600 123.315 120.570 0.242 0.000 2.342 201 I HA 0.223 4.392 4.170 -0.003 0.000 0.291 201 I C -0.195 175.980 176.117 0.097 0.000 1.010 201 I CA -0.652 60.733 61.300 0.141 0.000 1.308 201 I CB 1.192 39.211 38.000 0.032 0.000 1.400 201 I HN 0.521 nan 8.210 nan 0.000 0.488 202 K N 5.681 126.120 120.400 0.064 0.000 2.265 202 K HA 0.671 4.989 4.320 -0.003 0.000 0.267 202 K C -0.850 175.730 176.600 -0.034 0.000 0.994 202 K CA -0.490 55.800 56.287 0.004 0.000 0.860 202 K CB 1.365 33.873 32.500 0.014 0.000 1.099 202 K HN 0.734 nan 8.250 nan 0.000 0.448 203 A N 4.619 127.386 122.820 -0.087 0.000 2.271 203 A HA 0.291 4.609 4.320 -0.003 0.000 0.317 203 A C -0.728 176.795 177.584 -0.101 0.000 1.245 203 A CA -0.742 51.219 52.037 -0.127 0.000 0.857 203 A CB 0.640 19.510 19.000 -0.216 0.000 1.175 203 A HN 0.721 nan 8.150 nan 0.000 0.512 204 E N 1.484 121.643 120.200 -0.068 0.000 2.180 204 E HA 0.465 4.813 4.350 -0.003 0.000 0.283 204 E C -0.108 176.427 176.600 -0.107 0.000 1.061 204 E CA 0.150 56.520 56.400 -0.050 0.000 0.861 204 E CB 1.486 31.179 29.700 -0.013 0.000 1.056 204 E HN 0.669 nan 8.360 nan 0.000 0.407 205 A N 2.604 125.338 122.820 -0.144 0.000 2.374 205 A HA 0.695 5.014 4.320 -0.003 0.000 0.317 205 A C -0.314 177.185 177.584 -0.141 0.000 1.094 205 A CA -0.593 51.366 52.037 -0.130 0.000 0.765 205 A CB 1.418 20.351 19.000 -0.113 0.000 1.268 205 A HN 0.457 nan 8.150 nan 0.000 0.438 206 S N 0.648 116.283 115.700 -0.108 0.000 2.568 206 S HA 0.631 5.099 4.470 -0.003 0.000 0.293 206 S C -0.580 173.944 174.600 -0.125 0.000 1.089 206 S CA -0.513 57.612 58.200 -0.125 0.000 0.945 206 S CB 1.103 64.243 63.200 -0.099 0.000 1.077 206 S HN 0.541 nan 8.310 nan 0.000 0.485 207 I N 2.326 122.784 120.570 -0.187 0.000 2.396 207 I HA 0.391 4.560 4.170 -0.003 0.000 0.292 207 I C -0.365 175.680 176.117 -0.119 0.000 0.999 207 I CA -0.594 60.564 61.300 -0.237 0.000 1.310 207 I CB 1.164 38.903 38.000 -0.435 0.000 1.404 207 I HN 0.272 nan 8.210 nan 0.000 0.496 208 V N 6.775 126.659 119.914 -0.049 0.000 2.376 208 V HA 0.335 4.453 4.120 -0.003 0.000 0.287 208 V C -0.021 176.083 176.094 0.016 0.000 1.015 208 V CA -0.874 61.416 62.300 -0.018 0.000 0.834 208 V CB 1.487 33.307 31.823 -0.004 0.000 1.001 208 V HN 0.701 nan 8.190 nan 0.000 0.428 209 N N 2.383 121.081 118.700 -0.003 0.000 2.524 209 N HA 0.648 5.386 4.740 -0.003 0.000 0.283 209 N C -0.488 175.008 175.510 -0.023 0.000 1.142 209 N CA -0.050 53.005 53.050 0.008 0.000 0.984 209 N CB 1.460 39.943 38.487 -0.007 0.000 1.155 209 N HN 0.652 nan 8.380 nan 0.000 0.467 210 S N 0.940 116.610 115.700 -0.049 0.000 2.537 210 S HA 0.377 4.846 4.470 -0.003 0.000 0.270 210 S C -1.309 173.176 174.600 -0.192 0.000 1.142 210 S CA -0.763 57.375 58.200 -0.104 0.000 0.870 210 S CB 0.568 63.714 63.200 -0.090 0.000 1.112 210 S HN 0.364 nan 8.310 nan 0.000 0.466 211 L N 3.383 124.432 121.223 -0.291 0.000 2.418 211 L HA 0.348 4.686 4.340 -0.003 0.000 0.274 211 L C -0.430 176.103 176.870 -0.561 0.000 1.135 211 L CA 0.155 54.679 54.840 -0.528 0.000 0.870 211 L CB 0.322 41.949 42.059 -0.720 0.000 1.154 211 L HN 0.590 nan 8.230 nan 0.000 0.462 212 D N 2.905 122.951 120.400 -0.589 0.000 2.402 212 D HA 0.196 4.835 4.640 -0.003 0.000 0.252 212 D C 0.259 176.312 176.300 -0.411 0.000 1.294 212 D CA -0.448 53.331 54.000 -0.368 0.000 0.948 212 D CB 0.852 41.543 40.800 -0.182 0.000 1.202 212 D HN 0.190 nan 8.370 nan 0.000 0.561 213 F N 2.670 122.572 119.950 -0.079 0.000 2.502 213 F HA 0.112 4.637 4.527 -0.003 0.000 0.298 213 F C 1.953 177.676 175.800 -0.128 0.000 1.111 213 F CA 0.245 58.184 58.000 -0.102 0.000 1.445 213 F CB -0.194 38.742 39.000 -0.107 0.000 1.081 213 F HN 0.287 nan 8.300 nan 0.000 0.558 214 K N 0.064 120.459 120.400 -0.008 0.000 1.779 214 K HA -0.327 3.991 4.320 -0.003 0.000 0.128 214 K C 1.126 177.562 176.600 -0.274 0.000 1.288 214 K CA 1.848 57.997 56.287 -0.229 0.000 0.398 214 K CB -1.333 31.029 32.500 -0.230 0.000 0.609 214 K HN 0.351 nan 8.250 nan 0.000 0.874 215 D N 1.216 121.460 120.400 -0.260 0.000 2.348 215 D HA -0.098 4.540 4.640 -0.003 0.000 0.216 215 D C 0.518 176.734 176.300 -0.140 0.000 0.970 215 D CA 0.773 54.643 54.000 -0.217 0.000 0.889 215 D CB -0.326 40.362 40.800 -0.187 0.000 0.912 215 D HN 0.301 nan 8.370 nan 0.000 0.524 216 D N 1.619 121.975 120.400 -0.074 0.000 2.600 216 D HA -0.011 4.627 4.640 -0.003 0.000 0.226 216 D C 1.832 178.076 176.300 -0.093 0.000 1.119 216 D CA -0.163 53.817 54.000 -0.034 0.000 1.051 216 D CB 0.548 41.381 40.800 0.054 0.000 1.106 216 D HN 0.044 nan 8.370 nan 0.000 0.491 217 V N 0.330 120.111 119.914 -0.222 0.000 2.594 217 V HA -0.168 3.950 4.120 -0.003 0.000 0.253 217 V C 2.065 178.002 176.094 -0.263 0.000 1.069 217 V CA 1.226 63.261 62.300 -0.441 0.000 1.082 217 V CB -0.533 30.717 31.823 -0.956 0.000 0.680 217 V HN 0.197 nan 8.190 nan 0.000 0.469 218 S N 0.507 116.147 115.700 -0.100 0.000 2.383 218 S HA -0.130 4.338 4.470 -0.003 0.000 0.227 218 S C 1.942 176.524 174.600 -0.029 0.000 1.026 218 S CA 1.889 60.099 58.200 0.015 0.000 0.981 218 S CB -0.362 62.861 63.200 0.038 0.000 0.818 218 S HN 0.674 nan 8.310 nan 0.000 0.472 219 K N 1.717 122.073 120.400 -0.073 0.000 2.103 219 K HA 0.056 4.375 4.320 -0.003 0.000 0.204 219 K C 1.963 178.301 176.600 -0.436 0.000 1.052 219 K CA 1.389 57.623 56.287 -0.089 0.000 0.945 219 K CB -1.000 31.546 32.500 0.076 0.000 0.722 219 K HN 0.266 nan 8.250 nan 0.000 0.443 220 G N 0.189 108.490 108.800 -0.832 0.000 2.408 220 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.217 220 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.217 220 G C 1.368 175.957 174.900 -0.518 0.000 1.150 220 G CA 1.042 45.251 45.100 -1.484 0.000 0.776 220 G HN 0.508 nan 8.290 nan 0.000 0.542 221 D N -0.290 120.022 120.400 -0.148 0.000 2.144 221 D HA -0.080 4.558 4.640 -0.003 0.000 0.199 221 D C 2.296 178.579 176.300 -0.028 0.000 0.984 221 D CA 0.293 54.346 54.000 0.087 0.000 0.834 221 D CB -0.174 40.834 40.800 0.346 0.000 0.955 221 D HN 0.099 nan 8.370 nan 0.000 0.465 222 L N -0.261 120.943 121.223 -0.032 0.000 2.046 222 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 222 L C 1.981 178.842 176.870 -0.014 0.000 1.077 222 L CA 1.433 56.273 54.840 -0.001 0.000 0.747 222 L CB -1.213 40.861 42.059 0.024 0.000 0.896 222 L HN 0.410 nan 8.230 nan 0.000 0.432 223 W N 0.576 121.740 121.300 -0.226 0.000 2.381 223 W HA -0.115 4.543 4.660 -0.003 0.000 0.301 223 W C 2.270 178.669 176.519 -0.199 0.000 1.205 223 W CA 1.894 59.147 57.345 -0.153 0.000 1.285 223 W CB -0.490 28.903 29.460 -0.110 0.000 1.133 223 W HN 0.168 nan 8.180 nan 0.000 0.521 224 G N 0.832 109.445 108.800 -0.311 0.000 2.418 224 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 224 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 224 G C 1.587 176.270 174.900 -0.362 0.000 1.158 224 G CA 1.090 45.683 45.100 -0.845 0.000 0.771 224 G HN 0.119 nan 8.290 nan 0.000 0.545 225 K N 0.536 120.843 120.400 -0.156 0.000 2.097 225 K HA -0.041 4.278 4.320 -0.003 0.000 0.205 225 K C 2.219 178.793 176.600 -0.043 0.000 1.050 225 K CA 1.119 57.429 56.287 0.038 0.000 0.938 225 K CB -0.377 32.165 32.500 0.070 0.000 0.718 225 K HN 0.570 nan 8.250 nan 0.000 0.442 226 E N 1.190 121.304 120.200 -0.143 0.000 2.110 226 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 226 E C 1.058 177.504 176.600 -0.257 0.000 0.988 226 E CA 1.380 57.679 56.400 -0.169 0.000 0.804 226 E CB 0.061 29.658 29.700 -0.172 0.000 0.745 226 E HN 0.324 nan 8.360 nan 0.000 0.458 227 N N -1.576 116.865 118.700 -0.432 0.000 2.392 227 N HA 0.008 4.746 4.740 -0.003 0.000 0.177 227 N C 0.008 175.104 175.510 -0.691 0.000 1.066 227 N CA 0.454 53.151 53.050 -0.588 0.000 0.895 227 N CB 0.422 38.372 38.487 -0.895 0.000 0.988 227 N HN 0.171 nan 8.380 nan 0.000 0.457 228 Y N -0.790 119.414 120.300 -0.160 0.000 2.675 228 Y HA 0.229 4.777 4.550 -0.003 0.000 0.248 228 Y C 1.775 177.738 175.900 0.105 0.000 1.161 228 Y CA -0.600 57.499 58.100 -0.002 0.000 1.203 228 Y CB 0.082 38.518 38.460 -0.039 0.000 1.262 228 Y HN 0.034 nan 8.280 nan 0.000 0.544 229 S N 0.041 115.815 115.700 0.124 0.000 2.374 229 S HA -0.225 4.243 4.470 -0.003 0.000 0.227 229 S C 1.354 176.033 174.600 0.131 0.000 1.037 229 S CA 2.010 60.283 58.200 0.121 0.000 1.024 229 S CB -0.325 62.907 63.200 0.053 0.000 0.861 229 S HN 0.556 nan 8.310 nan 0.000 0.456 230 D N -1.352 119.112 120.400 0.106 0.000 2.368 230 D HA 0.047 4.686 4.640 -0.003 0.000 0.218 230 D C 1.055 177.436 176.300 0.134 0.000 1.112 230 D CA -0.511 53.541 54.000 0.088 0.000 0.834 230 D CB -0.864 39.955 40.800 0.032 0.000 0.953 230 D HN 0.561 nan 8.370 nan 0.000 0.505 231 W N 1.808 123.126 121.300 0.031 0.000 2.335 231 W HA -0.174 4.485 4.660 -0.002 0.000 0.311 231 W C 1.953 178.497 176.519 0.041 0.000 1.213 231 W CA 2.163 59.545 57.345 0.062 0.000 1.274 231 W CB -0.342 29.241 29.460 0.205 0.000 1.148 231 W HN -0.060 nan 8.180 nan 0.000 0.498 232 S N 0.463 116.176 115.700 0.022 0.000 2.382 232 S HA -0.202 4.267 4.470 -0.003 0.000 0.228 232 S C 1.473 175.966 174.600 -0.178 0.000 1.027 232 S CA 1.372 59.458 58.200 -0.191 0.000 0.991 232 S CB -0.570 62.618 63.200 -0.019 0.000 0.823 232 S HN 0.319 nan 8.310 nan 0.000 0.469 233 N N 0.982 119.633 118.700 -0.081 0.000 2.550 233 N HA 0.039 4.778 4.740 -0.003 0.000 0.186 233 N C 0.971 176.426 175.510 -0.093 0.000 1.110 233 N CA 0.641 53.650 53.050 -0.069 0.000 0.912 233 N CB 0.081 38.552 38.487 -0.025 0.000 0.968 233 N HN 0.474 nan 8.380 nan 0.000 0.448 234 K N -0.408 119.907 120.400 -0.143 0.000 2.355 234 K HA 0.242 4.561 4.320 -0.003 0.000 0.198 234 K C 0.213 176.704 176.600 -0.183 0.000 1.039 234 K CA -0.056 56.152 56.287 -0.132 0.000 1.075 234 K CB 0.918 33.362 32.500 -0.093 0.000 0.870 234 K HN 0.012 nan 8.250 nan 0.000 0.540 235 L N 2.109 123.169 121.223 -0.272 0.000 2.375 235 L HA 0.151 4.489 4.340 -0.003 0.000 0.271 235 L C 0.974 177.741 176.870 -0.170 0.000 1.107 235 L CA -0.585 54.090 54.840 -0.275 0.000 0.806 235 L CB 0.894 42.700 42.059 -0.421 0.000 1.146 235 L HN 0.136 nan 8.230 nan 0.000 0.447 236 T N -1.159 113.317 114.554 -0.130 0.000 2.813 236 T HA 0.162 4.510 4.350 -0.003 0.000 0.297 236 T C -1.850 172.797 174.700 -0.090 0.000 1.036 236 T CA -1.409 60.638 62.100 -0.089 0.000 1.044 236 T CB 1.006 69.835 68.868 -0.064 0.000 0.993 236 T HN 0.358 nan 8.240 nan 0.000 0.535 237 P HA -0.103 nan 4.420 nan 0.000 0.216 237 P C 1.528 178.794 177.300 -0.057 0.000 1.153 237 P CA 0.987 64.052 63.100 -0.059 0.000 0.858 237 P CB -0.006 31.668 31.700 -0.042 0.000 0.789 238 N N -0.374 118.296 118.700 -0.050 0.000 2.106 238 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 238 N C 1.633 177.111 175.510 -0.053 0.000 1.029 238 N CA 1.276 54.301 53.050 -0.041 0.000 0.848 238 N CB -0.508 37.961 38.487 -0.030 0.000 1.007 238 N HN 0.354 nan 8.380 nan 0.000 0.423 239 E N 0.699 120.856 120.200 -0.072 0.000 2.077 239 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 239 E C 1.953 178.476 176.600 -0.128 0.000 0.989 239 E CA 0.534 56.877 56.400 -0.095 0.000 0.800 239 E CB -0.114 29.514 29.700 -0.120 0.000 0.746 239 E HN 0.109 nan 8.360 nan 0.000 0.452 240 L N 1.028 122.166 121.223 -0.143 0.000 2.046 240 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 240 L C 2.208 179.026 176.870 -0.086 0.000 1.077 240 L CA 1.871 56.622 54.840 -0.149 0.000 0.747 240 L CB -0.552 41.425 42.059 -0.137 0.000 0.896 240 L HN 0.047 nan 8.230 nan 0.000 0.432 241 A N -1.021 121.763 122.820 -0.061 0.000 1.930 241 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 241 A C 1.981 179.554 177.584 -0.019 0.000 1.175 241 A CA 1.811 53.828 52.037 -0.034 0.000 0.627 241 A CB -0.698 18.285 19.000 -0.029 0.000 0.815 241 A HN 0.500 nan 8.150 nan 0.000 0.443 242 D N -0.507 119.878 120.400 -0.025 0.000 2.149 242 D HA -0.052 4.586 4.640 -0.003 0.000 0.201 242 D C 2.033 178.340 176.300 0.012 0.000 0.972 242 D CA 1.096 55.093 54.000 -0.004 0.000 0.835 242 D CB -0.227 40.564 40.800 -0.014 0.000 0.966 242 D HN 0.202 nan 8.370 nan 0.000 0.476 243 V N 1.275 121.175 119.914 -0.023 0.000 2.358 243 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 243 V C 1.914 178.038 176.094 0.050 0.000 1.047 243 V CA 1.468 63.765 62.300 -0.004 0.000 1.035 243 V CB -0.541 31.263 31.823 -0.031 0.000 0.658 243 V HN 0.234 nan 8.190 nan 0.000 0.452 244 N N 0.042 118.751 118.700 0.015 0.000 2.084 244 N HA -0.190 4.549 4.740 -0.003 0.000 0.190 244 N C 1.498 177.040 175.510 0.053 0.000 1.030 244 N CA 1.435 54.497 53.050 0.021 0.000 0.849 244 N CB -0.177 38.311 38.487 0.001 0.000 1.012 244 N HN 0.447 nan 8.380 nan 0.000 0.423 245 D N 0.410 120.841 120.400 0.053 0.000 2.117 245 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 245 D C 1.659 178.012 176.300 0.089 0.000 0.987 245 D CA 0.883 54.914 54.000 0.052 0.000 0.829 245 D CB -0.455 40.367 40.800 0.036 0.000 0.961 245 D HN 0.299 nan 8.370 nan 0.000 0.460 246 Y N 0.831 121.137 120.300 0.010 0.000 2.128 246 Y HA -0.230 4.318 4.550 -0.003 0.000 0.284 246 Y C 2.335 178.329 175.900 0.156 0.000 1.154 246 Y CA 1.716 59.847 58.100 0.053 0.000 1.149 246 Y CB -0.194 38.242 38.460 -0.039 0.000 0.976 246 Y HN -0.090 nan 8.280 nan 0.000 0.505 247 M N -0.561 119.165 119.600 0.210 0.000 2.319 247 M HA -0.114 4.364 4.480 -0.003 0.000 0.265 247 M C 2.081 178.483 176.300 0.170 0.000 1.068 247 M CA 1.321 56.700 55.300 0.133 0.000 1.118 247 M CB -0.150 32.431 32.600 -0.031 0.000 1.395 247 M HN 0.085 nan 8.290 nan 0.000 0.435 248 R N 0.413 120.987 120.500 0.122 0.000 2.328 248 R HA 0.015 4.354 4.340 -0.003 0.000 0.200 248 R C 0.648 176.994 176.300 0.076 0.000 0.983 248 R CA 0.879 57.039 56.100 0.101 0.000 1.062 248 R CB -0.009 30.325 30.300 0.057 0.000 0.956 248 R HN 0.519 nan 8.270 nan 0.000 0.479 249 G N -1.703 107.148 108.800 0.086 0.000 2.260 249 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.179 249 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.179 249 G C 0.699 175.344 174.900 -0.426 0.000 1.002 249 G CA -0.123 44.871 45.100 -0.176 0.000 0.677 249 G HN 0.419 nan 8.290 nan 0.000 0.486 250 G N 0.588 109.253 108.800 -0.226 0.000 2.650 250 G HA2 0.198 4.157 3.960 -0.003 0.000 0.214 250 G HA3 0.198 4.157 3.960 -0.003 0.000 0.214 250 G C 1.391 176.121 174.900 -0.283 0.000 1.136 250 G CA 1.550 46.529 45.100 -0.201 0.000 0.789 250 G HN 0.975 nan 8.290 nan 0.000 0.536 251 Y N 0.328 120.351 120.300 -0.461 0.000 2.207 251 Y HA -0.096 4.452 4.550 -0.003 0.000 0.287 251 Y C 2.555 178.356 175.900 -0.165 0.000 1.156 251 Y CA 1.383 59.085 58.100 -0.664 0.000 1.182 251 Y CB -1.168 36.676 38.460 -1.027 0.000 0.979 251 Y HN 0.026 nan 8.280 nan 0.000 0.521 252 T N 0.953 115.148 114.554 -0.598 0.000 2.708 252 T HA -0.189 4.159 4.350 -0.003 0.000 0.266 252 T C 2.271 176.931 174.700 -0.066 0.000 1.037 252 T CA 1.850 63.801 62.100 -0.248 0.000 1.146 252 T CB -0.727 67.925 68.868 -0.361 0.000 0.865 252 T HN 0.596 nan 8.240 nan 0.000 0.435 253 A N 1.410 124.173 122.820 -0.095 0.000 1.873 253 A HA -0.011 4.307 4.320 -0.003 0.000 0.215 253 A C 2.269 179.910 177.584 0.096 0.000 1.186 253 A CA 0.994 53.027 52.037 -0.007 0.000 0.616 253 A CB -0.638 18.334 19.000 -0.046 0.000 0.823 253 A HN 0.361 nan 8.150 nan 0.000 0.442 254 I N 0.823 121.470 120.570 0.129 0.000 2.127 254 I HA -0.225 3.944 4.170 -0.003 0.000 0.241 254 I C 1.916 178.242 176.117 0.348 0.000 1.075 254 I CA 1.548 63.014 61.300 0.277 0.000 1.334 254 I CB -1.612 36.621 38.000 0.388 0.000 1.040 254 I HN 0.324 nan 8.210 nan 0.000 0.405 255 N N 0.997 119.898 118.700 0.335 0.000 2.244 255 N HA -0.191 4.547 4.740 -0.003 0.000 0.183 255 N C 1.635 177.266 175.510 0.203 0.000 1.016 255 N CA 1.126 54.361 53.050 0.308 0.000 0.866 255 N CB -0.661 38.031 38.487 0.341 0.000 0.980 255 N HN 0.420 nan 8.380 nan 0.000 0.430 256 N N 0.227 119.030 118.700 0.173 0.000 2.188 256 N HA -0.162 4.577 4.740 -0.003 0.000 0.184 256 N C 1.709 177.308 175.510 0.149 0.000 1.018 256 N CA 0.785 53.912 53.050 0.128 0.000 0.858 256 N CB -0.287 38.258 38.487 0.097 0.000 0.989 256 N HN 0.356 nan 8.380 nan 0.000 0.426 257 Y N 0.149 120.482 120.300 0.055 0.000 2.181 257 Y HA -0.137 4.411 4.550 -0.003 0.000 0.288 257 Y C 1.697 177.620 175.900 0.038 0.000 1.146 257 Y CA 1.171 59.296 58.100 0.042 0.000 1.164 257 Y CB -0.023 38.465 38.460 0.046 0.000 0.982 257 Y HN 0.063 nan 8.280 nan 0.000 0.515 258 L N 0.033 121.238 121.223 -0.031 0.000 2.072 258 L HA -0.205 4.133 4.340 -0.003 0.000 0.205 258 L C 2.364 179.180 176.870 -0.090 0.000 1.079 258 L CA 1.227 55.984 54.840 -0.138 0.000 0.752 258 L CB -1.242 40.804 42.059 -0.023 0.000 0.906 258 L HN 0.398 nan 8.230 nan 0.000 0.436 259 I N 0.267 120.829 120.570 -0.012 0.000 2.286 259 I HA -0.202 3.967 4.170 -0.003 0.000 0.248 259 I C 2.229 178.323 176.117 -0.037 0.000 1.115 259 I CA 1.425 62.716 61.300 -0.014 0.000 1.392 259 I CB -1.067 36.945 38.000 0.020 0.000 1.065 259 I HN 0.319 nan 8.210 nan 0.000 0.418 260 S N 0.092 115.769 115.700 -0.038 0.000 2.710 260 S HA 0.060 4.528 4.470 -0.003 0.000 0.224 260 S C 0.560 175.112 174.600 -0.081 0.000 0.948 260 S CA -0.220 57.957 58.200 -0.038 0.000 0.949 260 S CB -0.726 62.474 63.200 -0.001 0.000 0.778 260 S HN 0.449 nan 8.310 nan 0.000 0.498 261 N N 0.907 119.527 118.700 -0.132 0.000 2.740 261 N HA -0.138 4.600 4.740 -0.003 0.000 0.248 261 N C 0.847 176.222 175.510 -0.225 0.000 1.062 261 N CA 0.711 53.662 53.050 -0.165 0.000 0.704 261 N CB -1.460 36.971 38.487 -0.093 0.000 0.968 261 N HN 0.601 nan 8.380 nan 0.000 0.547 262 G N 0.050 108.596 108.800 -0.424 0.000 2.440 262 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.218 262 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.218 262 G C -0.731 173.965 174.900 -0.341 0.000 1.154 262 G CA 0.921 45.762 45.100 -0.433 0.000 0.767 262 G HN 0.376 nan 8.290 nan 0.000 0.552 263 P HA 0.015 nan 4.420 nan 0.000 0.226 263 P C 0.232 177.503 177.300 -0.048 0.000 1.146 263 P CA 0.766 63.781 63.100 -0.141 0.000 0.773 263 P CB 0.111 31.717 31.700 -0.158 0.000 0.772 264 L N -0.873 120.305 121.223 -0.075 0.000 2.472 264 L HA 0.457 4.795 4.340 -0.003 0.000 0.256 264 L C 0.032 176.885 176.870 -0.029 0.000 1.560 264 L CA 0.045 54.865 54.840 -0.033 0.000 0.805 264 L CB -0.359 41.678 42.059 -0.036 0.000 1.017 264 L HN -0.251 nan 8.230 nan 0.000 0.519 265 N N 0.846 119.542 118.700 -0.007 0.000 2.395 265 N HA -0.009 4.729 4.740 -0.003 0.000 0.332 265 N C -0.590 174.937 175.510 0.028 0.000 1.246 265 N CA 0.658 53.710 53.050 0.002 0.000 2.049 265 N CB -0.122 38.356 38.487 -0.015 0.000 2.037 265 N HN 0.282 nan 8.380 nan 0.000 1.067 266 N N 0.257 118.990 118.700 0.056 0.000 2.968 266 N HA 0.193 4.931 4.740 -0.003 0.000 0.192 266 N C -3.084 172.532 175.510 0.176 0.000 1.357 266 N CA -0.454 52.655 53.050 0.097 0.000 1.069 266 N CB 0.783 39.333 38.487 0.104 0.000 1.596 266 N HN -0.020 nan 8.380 nan 0.000 0.588 267 P HA 0.028 nan 4.420 nan 0.000 0.260 267 P C -0.643 176.748 177.300 0.152 0.000 1.172 267 P CA 0.458 63.667 63.100 0.181 0.000 0.760 267 P CB 0.262 32.022 31.700 0.101 0.000 0.773 268 N N 4.999 123.795 118.700 0.159 0.000 2.626 268 N HA 0.210 4.948 4.740 -0.003 0.000 0.249 268 N C -2.016 173.449 175.510 -0.075 0.000 1.021 268 N CA -2.339 50.670 53.050 -0.068 0.000 0.886 268 N CB 1.201 39.462 38.487 -0.377 0.000 1.149 268 N HN 0.045 nan 8.380 nan 0.000 0.517 269 P HA -0.152 nan 4.420 nan 0.000 0.216 269 P C 0.674 177.951 177.300 -0.037 0.000 1.154 269 P CA 1.500 64.593 63.100 -0.012 0.000 0.865 269 P CB 0.499 32.196 31.700 -0.006 0.000 0.789 270 E N -0.778 119.380 120.200 -0.069 0.000 2.077 270 E HA -0.129 4.220 4.350 -0.003 0.000 0.193 270 E C 2.024 178.569 176.600 -0.093 0.000 0.989 270 E CA 0.927 57.284 56.400 -0.071 0.000 0.800 270 E CB -0.594 29.059 29.700 -0.078 0.000 0.746 270 E HN 0.271 nan 8.360 nan 0.000 0.452 271 L N 1.102 122.211 121.223 -0.190 0.000 2.131 271 L HA -0.129 4.210 4.340 -0.003 0.000 0.206 271 L C 1.866 178.704 176.870 -0.054 0.000 1.087 271 L CA 0.639 55.344 54.840 -0.224 0.000 0.767 271 L CB -0.245 41.414 42.059 -0.666 0.000 0.917 271 L HN 0.047 nan 8.230 nan 0.000 0.441 272 D N -0.648 119.750 120.400 -0.003 0.000 2.178 272 D HA -0.173 4.466 4.640 -0.003 0.000 0.201 272 D C 2.325 178.664 176.300 0.065 0.000 0.980 272 D CA 1.306 55.368 54.000 0.104 0.000 0.842 272 D CB 0.086 40.954 40.800 0.114 0.000 0.948 272 D HN 0.121 nan 8.370 nan 0.000 0.472 273 S N 0.191 115.909 115.700 0.031 0.000 2.355 273 S HA -0.137 4.332 4.470 -0.003 0.000 0.222 273 S C 1.763 176.384 174.600 0.035 0.000 1.031 273 S CA 1.064 59.280 58.200 0.028 0.000 0.993 273 S CB 0.098 63.303 63.200 0.008 0.000 0.859 273 S HN 0.136 nan 8.310 nan 0.000 0.453 274 K N 0.387 120.806 120.400 0.032 0.000 2.057 274 K HA -0.024 4.294 4.320 -0.003 0.000 0.207 274 K C 2.043 178.687 176.600 0.073 0.000 1.049 274 K CA 1.435 57.747 56.287 0.041 0.000 0.931 274 K CB -0.389 32.138 32.500 0.045 0.000 0.714 274 K HN 0.240 nan 8.250 nan 0.000 0.440 275 V N 2.417 122.404 119.914 0.121 0.000 2.343 275 V HA -0.282 3.837 4.120 -0.003 0.000 0.247 275 V C 2.238 178.438 176.094 0.175 0.000 1.051 275 V CA 1.762 64.178 62.300 0.192 0.000 1.036 275 V CB -0.624 31.254 31.823 0.092 0.000 0.654 275 V HN 0.476 nan 8.190 nan 0.000 0.451 276 N N 0.527 119.296 118.700 0.114 0.000 2.120 276 N HA -0.198 4.541 4.740 -0.003 0.000 0.188 276 N C 1.653 177.226 175.510 0.104 0.000 1.024 276 N CA 1.616 54.735 53.050 0.116 0.000 0.852 276 N CB -0.150 38.386 38.487 0.081 0.000 1.003 276 N HN 0.459 nan 8.380 nan 0.000 0.424 277 N N 1.132 119.871 118.700 0.065 0.000 2.188 277 N HA -0.049 4.689 4.740 -0.003 0.000 0.184 277 N C 1.976 177.504 175.510 0.030 0.000 1.018 277 N CA 0.654 53.723 53.050 0.033 0.000 0.858 277 N CB -0.220 38.268 38.487 0.002 0.000 0.989 277 N HN 0.395 nan 8.380 nan 0.000 0.426 278 I N 1.172 121.747 120.570 0.010 0.000 2.252 278 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 278 I C 2.452 178.621 176.117 0.087 0.000 1.102 278 I CA 0.947 62.201 61.300 -0.077 0.000 1.385 278 I CB -0.243 37.497 38.000 -0.434 0.000 1.064 278 I HN 0.194 nan 8.210 nan 0.000 0.414 279 E N 1.603 121.961 120.200 0.263 0.000 2.077 279 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 279 E C 1.835 178.566 176.600 0.217 0.000 0.989 279 E CA 1.764 58.376 56.400 0.353 0.000 0.800 279 E CB -0.100 29.849 29.700 0.415 0.000 0.746 279 E HN 0.522 nan 8.360 nan 0.000 0.452 280 N N -0.209 118.586 118.700 0.159 0.000 2.166 280 N HA -0.140 4.599 4.740 -0.003 0.000 0.186 280 N C 1.793 177.386 175.510 0.138 0.000 1.019 280 N CA 0.788 53.911 53.050 0.121 0.000 0.856 280 N CB -0.123 38.411 38.487 0.078 0.000 0.993 280 N HN 0.220 nan 8.380 nan 0.000 0.426 281 A N 1.011 123.918 122.820 0.145 0.000 1.930 281 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 281 A C 2.019 179.890 177.584 0.479 0.000 1.175 281 A CA 0.917 53.083 52.037 0.214 0.000 0.627 281 A CB -0.521 18.559 19.000 0.133 0.000 0.815 281 A HN 0.193 nan 8.150 nan 0.000 0.443 282 L N -1.194 120.236 121.223 0.345 0.000 2.376 282 L HA -0.073 4.266 4.340 -0.003 0.000 0.219 282 L C 1.994 179.003 176.870 0.231 0.000 1.133 282 L CA 1.043 56.045 54.840 0.269 0.000 0.816 282 L CB -0.227 41.941 42.059 0.182 0.000 0.933 282 L HN 0.325 nan 8.230 nan 0.000 0.449 283 K N -0.453 120.075 120.400 0.213 0.000 2.404 283 K HA 0.004 4.323 4.320 -0.003 0.000 0.194 283 K C 1.721 178.425 176.600 0.172 0.000 1.023 283 K CA -0.006 56.378 56.287 0.162 0.000 1.094 283 K CB 0.326 32.897 32.500 0.119 0.000 0.841 283 K HN 0.067 nan 8.250 nan 0.000 0.523 284 L N 0.791 122.158 121.223 0.241 0.000 2.027 284 L HA -0.060 4.278 4.340 -0.003 0.000 0.206 284 L C 0.417 177.412 176.870 0.208 0.000 1.074 284 L CA 1.750 56.718 54.840 0.213 0.000 0.745 284 L CB 0.135 42.336 42.059 0.237 0.000 0.898 284 L HN -0.119 nan 8.230 nan 0.000 0.433 285 T N 1.680 116.409 114.554 0.291 0.000 3.241 285 T HA 0.379 4.727 4.350 -0.003 0.000 0.387 285 T C -2.502 172.304 174.700 0.176 0.000 1.451 285 T CA -1.111 61.088 62.100 0.164 0.000 1.363 285 T CB 0.982 69.900 68.868 0.084 0.000 1.074 285 T HN -0.001 nan 8.240 nan 0.000 0.598 286 P HA 0.111 nan 4.420 nan 0.000 0.268 286 P C 0.238 177.649 177.300 0.184 0.000 1.208 286 P CA -0.669 62.520 63.100 0.148 0.000 0.777 286 P CB 0.415 32.176 31.700 0.102 0.000 0.875 287 I N 4.068 124.770 120.570 0.219 0.000 2.845 287 I HA -0.084 4.084 4.170 -0.003 0.000 0.290 287 I C -1.264 174.996 176.117 0.239 0.000 1.202 287 I CA -1.064 60.413 61.300 0.296 0.000 1.406 287 I CB -0.367 37.779 38.000 0.243 0.000 1.383 287 I HN 0.333 nan 8.210 nan 0.000 0.549 288 P HA -0.101 nan 4.420 nan 0.000 0.221 288 P C 0.165 177.588 177.300 0.205 0.000 1.145 288 P CA 1.077 64.300 63.100 0.204 0.000 0.795 288 P CB 0.292 32.109 31.700 0.195 0.000 0.775 289 S N -3.847 111.996 115.700 0.238 0.000 2.643 289 S HA 0.344 4.813 4.470 -0.003 0.000 0.270 289 S C -0.886 173.758 174.600 0.075 0.000 1.166 289 S CA -1.144 57.136 58.200 0.133 0.000 0.815 289 S CB 0.325 63.601 63.200 0.126 0.000 1.139 289 S HN -0.267 nan 8.310 nan 0.000 0.472 290 N N 1.194 119.904 118.700 0.017 0.000 2.412 290 N HA 0.363 5.101 4.740 -0.003 0.000 0.254 290 N C -0.777 174.689 175.510 -0.074 0.000 1.232 290 N CA -0.024 53.015 53.050 -0.018 0.000 0.880 290 N CB 0.146 38.615 38.487 -0.031 0.000 1.076 290 N HN 0.649 nan 8.380 nan 0.000 0.458 291 L N 2.881 124.058 121.223 -0.076 0.000 2.434 291 L HA 0.503 4.841 4.340 -0.003 0.000 0.260 291 L C -1.466 175.329 176.870 -0.125 0.000 0.983 291 L CA -0.594 54.158 54.840 -0.145 0.000 0.820 291 L CB 2.044 44.032 42.059 -0.119 0.000 1.361 291 L HN 0.277 nan 8.230 nan 0.000 0.410 292 I N 5.033 125.503 120.570 -0.168 0.000 2.377 292 I HA 0.527 4.695 4.170 -0.003 0.000 0.293 292 I C 0.352 176.353 176.117 -0.194 0.000 0.987 292 I CA -0.477 60.699 61.300 -0.206 0.000 1.185 292 I CB 1.640 39.493 38.000 -0.244 0.000 1.341 292 I HN 0.416 nan 8.210 nan 0.000 0.455 293 V N 4.449 124.206 119.914 -0.262 0.000 3.113 293 V HA 0.670 4.789 4.120 -0.003 0.000 0.316 293 V C -1.434 174.419 176.094 -0.401 0.000 1.125 293 V CA -0.822 61.395 62.300 -0.138 0.000 1.026 293 V CB 2.213 34.033 31.823 -0.005 0.000 1.080 293 V HN 0.507 nan 8.190 nan 0.000 0.444 294 Y N 0.384 120.672 120.300 -0.019 0.000 2.462 294 Y HA 0.833 5.382 4.550 -0.002 0.000 0.346 294 Y C 0.078 175.932 175.900 -0.077 0.000 0.976 294 Y CA -0.696 57.380 58.100 -0.040 0.000 1.044 294 Y CB 2.174 40.631 38.460 -0.004 0.000 1.230 294 Y HN 0.832 nan 8.280 nan 0.000 0.455 295 R N 2.517 123.020 120.500 0.006 0.000 2.574 295 R HA 0.534 4.872 4.340 -0.003 0.000 0.288 295 R C -1.370 174.874 176.300 -0.094 0.000 1.004 295 R CA -0.820 55.225 56.100 -0.092 0.000 0.895 295 R CB 1.242 31.433 30.300 -0.180 0.000 1.191 295 R HN 0.794 nan 8.270 nan 0.000 0.444 296 R N 2.442 122.837 120.500 -0.174 0.000 2.198 296 R HA 0.274 4.612 4.340 -0.003 0.000 0.339 296 R C -0.601 175.617 176.300 -0.137 0.000 1.020 296 R CA -0.351 55.665 56.100 -0.139 0.000 0.864 296 R CB 1.717 31.929 30.300 -0.148 0.000 1.105 296 R HN 0.537 nan 8.270 nan 0.000 0.463 297 S N 0.810 116.505 115.700 -0.008 0.000 2.586 297 S HA 0.370 4.838 4.470 -0.003 0.000 0.274 297 S C 0.493 175.169 174.600 0.127 0.000 1.281 297 S CA -0.711 57.544 58.200 0.091 0.000 1.035 297 S CB 1.751 65.129 63.200 0.297 0.000 0.962 297 S HN 0.697 nan 8.310 nan 0.000 0.512 298 G N 1.770 110.641 108.800 0.119 0.000 2.476 298 G HA2 0.407 4.365 3.960 -0.003 0.000 0.286 298 G HA3 0.407 4.365 3.960 -0.003 0.000 0.286 298 G C -1.536 173.437 174.900 0.122 0.000 1.177 298 G CA -1.515 43.649 45.100 0.106 0.000 0.870 298 G HN 0.444 nan 8.290 nan 0.000 0.528 299 P HA -0.175 nan 4.420 nan 0.000 0.216 299 P C 1.148 178.466 177.300 0.029 0.000 1.150 299 P CA 1.193 64.235 63.100 -0.097 0.000 0.837 299 P CB 0.301 31.598 31.700 -0.672 0.000 0.786 300 Q N 0.625 120.419 119.800 -0.009 0.000 2.181 300 Q HA -0.164 4.174 4.340 -0.003 0.000 0.205 300 Q C 2.082 178.061 176.000 -0.034 0.000 0.980 300 Q CA 1.477 57.277 55.803 -0.006 0.000 0.862 300 Q CB -0.974 27.757 28.738 -0.011 0.000 0.905 300 Q HN 0.485 nan 8.270 nan 0.000 0.429 301 E N -0.793 119.374 120.200 -0.055 0.000 2.268 301 E HA -0.103 4.245 4.350 -0.003 0.000 0.195 301 E C -0.014 176.193 176.600 -0.656 0.000 0.995 301 E CA 0.580 56.788 56.400 -0.320 0.000 0.836 301 E CB 0.082 29.636 29.700 -0.245 0.000 0.763 301 E HN 0.349 nan 8.360 nan 0.000 0.491 302 F N -0.468 119.436 119.950 -0.077 0.000 2.850 302 F HA 0.320 4.845 4.527 -0.002 0.000 0.329 302 F C 1.038 176.995 175.800 0.262 0.000 1.182 302 F CA -0.141 57.813 58.000 -0.076 0.000 1.270 302 F CB 1.264 40.179 39.000 -0.141 0.000 0.979 302 F HN -0.054 nan 8.300 nan 0.000 0.506 303 G N 1.121 110.073 108.800 0.254 0.000 2.198 303 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.260 303 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.260 303 G C -0.155 174.861 174.900 0.193 0.000 1.025 303 G CA 0.375 45.609 45.100 0.225 0.000 0.769 303 G HN 0.383 nan 8.290 nan 0.000 0.507 304 L N -0.844 120.472 121.223 0.154 0.000 2.256 304 L HA 0.918 5.256 4.340 -0.003 0.000 0.261 304 L C 0.691 177.518 176.870 -0.072 0.000 1.022 304 L CA -0.555 54.324 54.840 0.065 0.000 0.828 304 L CB 2.303 44.420 42.059 0.097 0.000 1.374 304 L HN 0.346 nan 8.230 nan 0.000 0.436 305 T N -2.605 111.863 114.554 -0.144 0.000 2.901 305 T HA 0.331 4.679 4.350 -0.003 0.000 0.293 305 T C 0.375 174.896 174.700 -0.299 0.000 1.084 305 T CA -0.700 61.298 62.100 -0.171 0.000 1.008 305 T CB 1.538 70.365 68.868 -0.069 0.000 1.170 305 T HN 0.401 nan 8.240 nan 0.000 0.509 306 L N 1.263 122.350 121.223 -0.228 0.000 2.189 306 L HA 0.028 4.367 4.340 -0.003 0.000 0.214 306 L C 2.306 179.179 176.870 0.004 0.000 1.097 306 L CA 2.099 56.851 54.840 -0.148 0.000 0.764 306 L CB -0.948 41.094 42.059 -0.029 0.000 0.900 306 L HN 0.973 nan 8.230 nan 0.000 0.436 307 T N -1.506 113.041 114.554 -0.011 0.000 3.057 307 T HA 0.117 4.466 4.350 -0.003 0.000 0.254 307 T C 0.898 175.617 174.700 0.031 0.000 1.094 307 T CA 0.271 62.386 62.100 0.024 0.000 1.088 307 T CB -0.076 68.799 68.868 0.012 0.000 0.934 307 T HN 0.253 nan 8.240 nan 0.000 0.497 308 S N 3.234 118.943 115.700 0.016 0.000 2.593 308 S HA 0.011 4.479 4.470 -0.003 0.000 0.300 308 S C -1.458 173.178 174.600 0.059 0.000 1.267 308 S CA -0.721 57.501 58.200 0.038 0.000 1.065 308 S CB 0.881 64.105 63.200 0.040 0.000 0.807 308 S HN 0.229 nan 8.310 nan 0.000 0.499 309 P HA -0.070 nan 4.420 nan 0.000 0.218 309 P C 0.726 178.033 177.300 0.012 0.000 1.149 309 P CA 0.857 63.969 63.100 0.021 0.000 0.817 309 P CB 0.127 31.840 31.700 0.022 0.000 0.785 310 E N -2.279 117.951 120.200 0.051 0.000 2.478 310 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 310 E C 1.267 177.858 176.600 -0.014 0.000 1.046 310 E CA 0.501 56.946 56.400 0.073 0.000 0.870 310 E CB -0.890 28.906 29.700 0.159 0.000 0.818 310 E HN 0.354 nan 8.360 nan 0.000 0.527 311 Y N 1.124 121.270 120.300 -0.256 0.000 2.529 311 Y HA 0.050 4.599 4.550 -0.002 0.000 0.290 311 Y C -0.010 175.357 175.900 -0.888 0.000 1.177 311 Y CA -0.072 57.687 58.100 -0.569 0.000 1.305 311 Y CB 0.186 38.481 38.460 -0.275 0.000 1.047 311 Y HN -0.152 nan 8.280 nan 0.000 0.522 312 D N 0.049 120.105 120.400 -0.573 0.000 2.468 312 D HA 0.050 4.688 4.640 -0.003 0.000 0.218 312 D C -0.036 176.009 176.300 -0.426 0.000 1.155 312 D CA -0.173 53.527 54.000 -0.499 0.000 0.924 312 D CB -0.463 40.208 40.800 -0.216 0.000 1.029 312 D HN 0.052 nan 8.370 nan 0.000 0.515 313 F N 1.684 121.498 119.950 -0.226 0.000 2.802 313 F HA 0.094 4.619 4.527 -0.003 0.000 0.300 313 F C 1.649 177.358 175.800 -0.151 0.000 1.168 313 F CA -0.114 57.770 58.000 -0.193 0.000 1.433 313 F CB -0.558 38.273 39.000 -0.281 0.000 1.115 313 F HN 0.313 nan 8.300 nan 0.000 0.582 314 N N 0.656 119.337 118.700 -0.031 0.000 2.459 314 N HA -0.085 4.654 4.740 -0.003 0.000 0.181 314 N C 0.114 175.619 175.510 -0.009 0.000 1.046 314 N CA 0.692 53.723 53.050 -0.031 0.000 0.904 314 N CB -0.099 38.353 38.487 -0.057 0.000 0.964 314 N HN 0.239 nan 8.380 nan 0.000 0.444 315 K N 1.355 121.755 120.400 0.001 0.000 2.263 315 K HA 0.195 4.514 4.320 -0.003 0.000 0.272 315 K C 1.207 177.834 176.600 0.044 0.000 1.033 315 K CA -0.387 55.909 56.287 0.014 0.000 0.884 315 K CB 1.557 34.061 32.500 0.006 0.000 1.107 315 K HN -0.064 nan 8.250 nan 0.000 0.460 316 I N 0.056 120.647 120.570 0.035 0.000 2.399 316 I HA -0.238 3.930 4.170 -0.003 0.000 0.254 316 I C 0.828 176.981 176.117 0.060 0.000 1.146 316 I CA 1.556 62.881 61.300 0.043 0.000 1.412 316 I CB -0.763 37.252 38.000 0.025 0.000 1.076 316 I HN 0.517 nan 8.210 nan 0.000 0.432 317 E N 2.053 122.287 120.200 0.056 0.000 2.085 317 E HA -0.159 4.190 4.350 -0.003 0.000 0.194 317 E C 1.975 178.636 176.600 0.102 0.000 0.994 317 E CA 1.357 57.795 56.400 0.063 0.000 0.801 317 E CB -0.468 29.261 29.700 0.048 0.000 0.743 317 E HN 0.572 nan 8.360 nan 0.000 0.453 318 N N 0.097 118.873 118.700 0.126 0.000 2.331 318 N HA -0.049 4.690 4.740 -0.003 0.000 0.180 318 N C 1.725 177.431 175.510 0.327 0.000 1.019 318 N CA 0.736 53.910 53.050 0.207 0.000 0.881 318 N CB 0.039 38.620 38.487 0.155 0.000 0.972 318 N HN 0.251 nan 8.380 nan 0.000 0.435 319 I N 0.956 121.667 120.570 0.235 0.000 2.333 319 I HA -0.175 3.993 4.170 -0.003 0.000 0.246 319 I C 1.429 177.645 176.117 0.166 0.000 1.106 319 I CA 0.919 62.307 61.300 0.147 0.000 1.411 319 I CB -0.141 37.872 38.000 0.022 0.000 1.082 319 I HN -0.099 nan 8.210 nan 0.000 0.420 320 D N 1.368 121.842 120.400 0.125 0.000 2.144 320 D HA -0.154 4.485 4.640 -0.003 0.000 0.199 320 D C 2.238 178.612 176.300 0.124 0.000 0.984 320 D CA 1.528 55.587 54.000 0.100 0.000 0.834 320 D CB -0.159 40.679 40.800 0.063 0.000 0.955 320 D HN 0.331 nan 8.370 nan 0.000 0.465 321 A N 0.115 123.029 122.820 0.157 0.000 1.898 321 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 321 A C 2.103 179.806 177.584 0.199 0.000 1.181 321 A CA 0.862 52.989 52.037 0.150 0.000 0.620 321 A CB -0.936 18.163 19.000 0.165 0.000 0.819 321 A HN 0.236 nan 8.150 nan 0.000 0.442 322 F N 0.777 120.825 119.950 0.164 0.000 2.102 322 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 322 F C 2.186 178.106 175.800 0.201 0.000 1.105 322 F CA 2.113 60.258 58.000 0.243 0.000 1.239 322 F CB -0.090 39.020 39.000 0.182 0.000 0.991 322 F HN 0.125 nan 8.300 nan 0.000 0.474 323 K N -0.080 120.489 120.400 0.282 0.000 2.097 323 K HA -0.232 4.087 4.320 -0.003 0.000 0.206 323 K C 2.071 178.702 176.600 0.052 0.000 1.049 323 K CA 1.646 58.033 56.287 0.167 0.000 0.933 323 K CB -0.396 32.186 32.500 0.136 0.000 0.717 323 K HN 0.383 nan 8.250 nan 0.000 0.442 324 E N 1.465 121.677 120.200 0.020 0.000 2.153 324 E HA -0.192 4.157 4.350 -0.003 0.000 0.194 324 E C 1.448 177.974 176.600 -0.123 0.000 0.988 324 E CA 1.218 57.597 56.400 -0.035 0.000 0.811 324 E CB 0.243 29.927 29.700 -0.027 0.000 0.746 324 E HN 0.238 nan 8.360 nan 0.000 0.466 325 K N -1.123 119.141 120.400 -0.227 0.000 2.166 325 K HA -0.052 4.266 4.320 -0.003 0.000 0.201 325 K C 1.483 177.674 176.600 -0.681 0.000 1.052 325 K CA 1.117 57.097 56.287 -0.513 0.000 0.969 325 K CB 0.069 32.148 32.500 -0.702 0.000 0.761 325 K HN 0.226 nan 8.250 nan 0.000 0.459 326 W N 1.359 122.514 121.300 -0.241 0.000 2.842 326 W HA 0.188 4.847 4.660 -0.003 0.000 0.267 326 W C 0.337 176.823 176.519 -0.055 0.000 1.219 326 W CA -0.700 56.533 57.345 -0.186 0.000 1.458 326 W CB 0.467 29.684 29.460 -0.406 0.000 1.006 326 W HN -0.094 nan 8.180 nan 0.000 0.603 327 E N 0.705 121.006 120.200 0.167 0.000 2.351 327 E HA 0.296 4.644 4.350 -0.003 0.000 0.266 327 E C 1.191 177.872 176.600 0.135 0.000 1.031 327 E CA 1.053 57.550 56.400 0.163 0.000 0.911 327 E CB 0.344 30.130 29.700 0.142 0.000 0.986 327 E HN 0.297 nan 8.360 nan 0.000 0.446 328 G N 3.476 112.368 108.800 0.153 0.000 2.176 328 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.253 328 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.253 328 G C 0.275 175.240 174.900 0.109 0.000 0.979 328 G CA 0.479 45.656 45.100 0.128 0.000 0.641 328 G HN 0.476 nan 8.290 nan 0.000 0.530 329 K N -0.039 120.443 120.400 0.136 0.000 2.148 329 K HA 0.750 5.068 4.320 -0.003 0.000 0.239 329 K C 0.448 177.158 176.600 0.183 0.000 1.018 329 K CA -0.023 56.344 56.287 0.134 0.000 0.923 329 K CB 1.577 34.152 32.500 0.126 0.000 1.117 329 K HN 0.860 nan 8.250 nan 0.000 0.477 330 V N -0.229 119.786 119.914 0.168 0.000 2.495 330 V HA 0.650 4.769 4.120 -0.003 0.000 0.298 330 V C -0.693 175.538 176.094 0.227 0.000 1.031 330 V CA -0.974 61.431 62.300 0.177 0.000 0.871 330 V CB 1.407 33.288 31.823 0.097 0.000 0.988 330 V HN 0.593 nan 8.190 nan 0.000 0.432 331 I N 4.008 124.743 120.570 0.275 0.000 2.441 331 I HA 0.751 4.920 4.170 -0.003 0.000 0.295 331 I C 0.207 176.455 176.117 0.219 0.000 0.994 331 I CA 0.335 61.781 61.300 0.243 0.000 1.144 331 I CB 2.110 40.212 38.000 0.169 0.000 1.314 331 I HN 0.891 nan 8.210 nan 0.000 0.445 332 T N 7.186 121.792 114.554 0.088 0.000 2.797 332 T HA 0.412 4.761 4.350 -0.003 0.000 0.279 332 T C -1.014 173.691 174.700 0.008 0.000 0.991 332 T CA -0.007 62.136 62.100 0.071 0.000 0.979 332 T CB 0.388 69.259 68.868 0.006 0.000 0.943 332 T HN 0.293 nan 8.240 nan 0.000 0.444 333 Y N 3.725 124.050 120.300 0.041 0.000 2.417 333 Y HA 0.283 4.831 4.550 -0.003 0.000 0.336 333 Y C -1.724 174.172 175.900 -0.006 0.000 0.961 333 Y CA -2.296 55.832 58.100 0.046 0.000 1.215 333 Y CB 1.652 40.206 38.460 0.156 0.000 1.120 333 Y HN 0.544 nan 8.280 nan 0.000 0.499 334 P HA -0.119 nan 4.420 nan 0.000 0.219 334 P C -0.300 177.028 177.300 0.046 0.000 1.150 334 P CA 1.067 64.184 63.100 0.028 0.000 0.814 334 P CB 0.213 31.905 31.700 -0.013 0.000 0.787 335 N N -0.105 118.663 118.700 0.112 0.000 2.434 335 N HA 0.053 4.791 4.740 -0.003 0.000 0.266 335 N C -0.355 175.232 175.510 0.128 0.000 1.223 335 N CA -0.462 52.674 53.050 0.143 0.000 0.972 335 N CB 0.192 38.824 38.487 0.242 0.000 1.207 335 N HN -0.107 nan 8.380 nan 0.000 0.525 336 F N -0.246 119.864 119.950 0.266 0.000 2.459 336 F HA 0.320 4.845 4.527 -0.003 0.000 0.346 336 F C 0.969 176.882 175.800 0.188 0.000 1.128 336 F CA -0.396 57.724 58.000 0.200 0.000 1.268 336 F CB 0.593 39.661 39.000 0.113 0.000 1.161 336 F HN 0.325 nan 8.300 nan 0.000 0.583 337 I N 2.657 123.390 120.570 0.272 0.000 2.436 337 I HA 0.340 4.509 4.170 -0.003 0.000 0.289 337 I C -0.664 175.500 176.117 0.079 0.000 1.010 337 I CA -0.428 60.942 61.300 0.116 0.000 1.098 337 I CB 1.013 38.960 38.000 -0.089 0.000 1.266 337 I HN 0.603 nan 8.210 nan 0.000 0.434 338 S N 4.692 120.426 115.700 0.056 0.000 2.525 338 S HA 0.714 5.182 4.470 -0.003 0.000 0.278 338 S C -0.050 174.535 174.600 -0.025 0.000 1.234 338 S CA -0.433 57.786 58.200 0.031 0.000 1.058 338 S CB 1.340 64.565 63.200 0.041 0.000 0.983 338 S HN 0.729 nan 8.310 nan 0.000 0.495 339 T N -1.183 113.373 114.554 0.002 0.000 2.865 339 T HA 0.738 5.086 4.350 -0.003 0.000 0.294 339 T C -0.455 174.296 174.700 0.086 0.000 1.119 339 T CA -0.838 61.267 62.100 0.007 0.000 1.007 339 T CB 1.613 70.477 68.868 -0.006 0.000 1.225 339 T HN 0.645 nan 8.240 nan 0.000 0.515 340 S N -0.485 115.298 115.700 0.138 0.000 2.532 340 S HA 0.496 4.964 4.470 -0.003 0.000 0.301 340 S C 1.151 175.915 174.600 0.275 0.000 1.083 340 S CA -1.101 57.229 58.200 0.218 0.000 1.025 340 S CB 0.531 63.856 63.200 0.209 0.000 1.056 340 S HN 0.815 nan 8.310 nan 0.000 0.494 341 I N 1.440 122.193 120.570 0.306 0.000 3.564 341 I HA 0.399 4.567 4.170 -0.003 0.000 0.294 341 I C 0.867 177.122 176.117 0.230 0.000 1.289 341 I CA -0.209 61.271 61.300 0.300 0.000 1.325 341 I CB -0.638 37.526 38.000 0.274 0.000 1.039 341 I HN 0.468 nan 8.210 nan 0.000 0.474 342 G N 0.789 109.639 108.800 0.082 0.000 2.448 342 G HA2 0.409 4.368 3.960 -0.003 0.000 0.324 342 G HA3 0.409 4.368 3.960 -0.003 0.000 0.324 342 G C 0.489 175.153 174.900 -0.394 0.000 1.203 342 G CA 0.033 45.035 45.100 -0.163 0.000 0.954 342 G HN 0.212 nan 8.290 nan 0.000 0.480 343 S N -0.149 115.082 115.700 -0.782 0.000 2.524 343 S HA 0.041 4.509 4.470 -0.003 0.000 0.216 343 S C 1.235 175.555 174.600 -0.467 0.000 0.987 343 S CA 0.505 58.072 58.200 -1.055 0.000 0.909 343 S CB -0.515 61.804 63.200 -1.469 0.000 0.781 343 S HN 1.273 nan 8.310 nan 0.000 0.521 344 V N 1.489 121.203 119.914 -0.333 0.000 2.872 344 V HA 0.309 4.428 4.120 -0.003 0.000 0.307 344 V C 0.396 176.405 176.094 -0.142 0.000 1.072 344 V CA -0.897 61.283 62.300 -0.199 0.000 1.148 344 V CB -0.321 31.429 31.823 -0.122 0.000 0.954 344 V HN 0.317 nan 8.190 nan 0.000 0.490 345 N N 3.672 122.247 118.700 -0.208 0.000 2.453 345 N HA 0.419 5.158 4.740 -0.003 0.000 0.253 345 N C -0.564 174.750 175.510 -0.327 0.000 1.252 345 N CA -0.010 52.841 53.050 -0.332 0.000 0.917 345 N CB 0.478 38.578 38.487 -0.644 0.000 1.117 345 N HN 0.868 nan 8.380 nan 0.000 0.442 346 M N 0.309 119.806 119.600 -0.172 0.000 2.531 346 M HA 0.237 4.715 4.480 -0.003 0.000 0.286 346 M C -0.048 176.269 176.300 0.029 0.000 1.232 346 M CA -1.009 54.303 55.300 0.020 0.000 0.877 346 M CB 1.979 34.605 32.600 0.043 0.000 1.726 346 M HN 0.598 nan 8.290 nan 0.000 0.463 347 S N 0.959 116.743 115.700 0.141 0.000 2.566 347 S HA 0.519 4.987 4.470 -0.003 0.000 0.280 347 S C 0.971 175.439 174.600 -0.220 0.000 1.343 347 S CA 0.220 58.455 58.200 0.057 0.000 1.036 347 S CB 1.086 64.306 63.200 0.032 0.000 0.866 347 S HN 1.515 nan 8.310 nan 0.000 0.526 348 A N 1.424 124.148 122.820 -0.161 0.000 3.882 348 A HA -0.181 4.138 4.320 -0.003 0.000 0.242 348 A C 0.959 178.484 177.584 -0.097 0.000 0.824 348 A CA 1.274 53.154 52.037 -0.262 0.000 1.520 348 A CB -2.595 16.056 19.000 -0.582 0.000 0.993 348 A HN 1.073 nan 8.150 nan 0.000 0.728 349 F N -0.654 119.328 119.950 0.053 0.000 2.706 349 F HA 0.477 5.002 4.527 -0.003 0.000 0.313 349 F C 2.285 178.096 175.800 0.018 0.000 1.096 349 F CA 0.398 58.419 58.000 0.035 0.000 1.219 349 F CB 0.261 39.271 39.000 0.018 0.000 1.051 349 F HN 0.357 nan 8.300 nan 0.000 0.568 350 A N 1.291 124.203 122.820 0.153 0.000 1.958 350 A HA -0.246 4.073 4.320 -0.003 0.000 0.221 350 A C 2.053 179.699 177.584 0.103 0.000 1.178 350 A CA 1.759 53.860 52.037 0.107 0.000 0.642 350 A CB -0.461 18.662 19.000 0.206 0.000 0.816 350 A HN 0.344 nan 8.150 nan 0.000 0.453 351 K N -0.676 119.799 120.400 0.124 0.000 2.400 351 K HA 0.057 4.375 4.320 -0.003 0.000 0.194 351 K C 0.255 176.923 176.600 0.114 0.000 1.033 351 K CA -0.087 56.264 56.287 0.106 0.000 1.021 351 K CB 0.159 32.726 32.500 0.112 0.000 0.808 351 K HN 0.416 nan 8.250 nan 0.000 0.505 352 R N 1.301 121.882 120.500 0.135 0.000 2.543 352 R HA 0.079 4.417 4.340 -0.003 0.000 0.277 352 R C 0.664 177.004 176.300 0.065 0.000 1.074 352 R CA 0.280 56.464 56.100 0.140 0.000 1.076 352 R CB 0.502 30.877 30.300 0.125 0.000 0.993 352 R HN 0.042 nan 8.270 nan 0.000 0.459 353 K N 1.621 122.071 120.400 0.083 0.000 2.358 353 K HA 0.231 4.549 4.320 -0.003 0.000 0.200 353 K C 0.033 176.583 176.600 -0.083 0.000 1.030 353 K CA 0.189 56.457 56.287 -0.031 0.000 1.097 353 K CB 0.662 33.104 32.500 -0.097 0.000 0.862 353 K HN 0.316 nan 8.250 nan 0.000 0.534 354 I N 2.051 122.593 120.570 -0.047 0.000 2.389 354 I HA 0.300 4.468 4.170 -0.003 0.000 0.288 354 I C -0.646 175.391 176.117 -0.133 0.000 0.999 354 I CA -1.220 59.964 61.300 -0.193 0.000 1.129 354 I CB 1.277 39.138 38.000 -0.231 0.000 1.288 354 I HN -0.095 nan 8.210 nan 0.000 0.444 355 I N 6.994 127.459 120.570 -0.176 0.000 2.355 355 I HA 0.289 4.458 4.170 -0.003 0.000 0.288 355 I C -0.292 175.754 176.117 -0.118 0.000 0.999 355 I CA -0.527 60.705 61.300 -0.113 0.000 1.163 355 I CB 1.492 39.413 38.000 -0.131 0.000 1.316 355 I HN 0.249 nan 8.210 nan 0.000 0.454 356 L N 7.339 128.509 121.223 -0.089 0.000 2.260 356 L HA 0.446 4.785 4.340 -0.003 0.000 0.289 356 L C 0.130 176.903 176.870 -0.161 0.000 1.057 356 L CA -0.045 54.720 54.840 -0.125 0.000 0.811 356 L CB 0.291 42.254 42.059 -0.161 0.000 1.184 356 L HN 0.546 nan 8.230 nan 0.000 0.429 357 R N 6.128 126.521 120.500 -0.179 0.000 2.272 357 R HA 0.522 4.861 4.340 -0.003 0.000 0.323 357 R C -1.217 174.922 176.300 -0.269 0.000 1.002 357 R CA -0.447 55.465 56.100 -0.313 0.000 0.900 357 R CB 0.339 30.515 30.300 -0.208 0.000 1.151 357 R HN 0.670 nan 8.270 nan 0.000 0.507 358 I N 3.278 123.668 120.570 -0.301 0.000 2.336 358 I HA 0.196 4.365 4.170 -0.003 0.000 0.292 358 I C 0.080 176.123 176.117 -0.124 0.000 0.991 358 I CA -0.853 60.351 61.300 -0.160 0.000 1.227 358 I CB 1.480 39.400 38.000 -0.132 0.000 1.366 358 I HN 0.443 nan 8.210 nan 0.000 0.466 359 N N 7.788 126.453 118.700 -0.057 0.000 2.408 359 N HA 0.365 5.103 4.740 -0.003 0.000 0.257 359 N C -0.906 174.600 175.510 -0.006 0.000 1.064 359 N CA -0.210 52.809 53.050 -0.051 0.000 0.952 359 N CB 0.833 39.295 38.487 -0.042 0.000 1.093 359 N HN 0.493 nan 8.380 nan 0.000 0.490 360 I N 5.347 125.911 120.570 -0.010 0.000 2.312 360 I HA 0.295 4.463 4.170 -0.003 0.000 0.290 360 I C -2.065 174.057 176.117 0.010 0.000 1.008 360 I CA -2.098 59.213 61.300 0.018 0.000 1.226 360 I CB 1.699 39.721 38.000 0.037 0.000 1.371 360 I HN 0.262 nan 8.210 nan 0.000 0.468 361 P HA 0.058 nan 4.420 nan 0.000 0.271 361 P C -0.552 176.764 177.300 0.027 0.000 1.218 361 P CA -0.546 62.558 63.100 0.007 0.000 0.780 361 P CB 0.584 32.282 31.700 -0.004 0.000 0.901 362 K N 2.323 122.742 120.400 0.031 0.000 2.527 362 K HA -0.089 4.230 4.320 -0.003 0.000 0.278 362 K C -0.041 176.589 176.600 0.050 0.000 0.981 362 K CA 0.580 56.899 56.287 0.054 0.000 1.009 362 K CB -0.209 32.318 32.500 0.046 0.000 0.895 362 K HN 0.507 nan 8.250 nan 0.000 0.493 363 D N 0.690 121.132 120.400 0.069 0.000 3.077 363 D HA -0.138 4.500 4.640 -0.003 0.000 0.212 363 D C -0.866 175.467 176.300 0.055 0.000 1.125 363 D CA 1.028 55.065 54.000 0.061 0.000 0.970 363 D CB -1.269 39.556 40.800 0.041 0.000 1.110 363 D HN 0.456 nan 8.370 nan 0.000 0.419 364 S N 0.615 116.350 115.700 0.058 0.000 2.601 364 S HA 0.462 4.930 4.470 -0.003 0.000 0.271 364 S C -2.167 172.472 174.600 0.065 0.000 1.305 364 S CA -0.875 57.350 58.200 0.043 0.000 1.022 364 S CB 1.591 64.810 63.200 0.032 0.000 0.940 364 S HN -0.040 nan 8.310 nan 0.000 0.525 365 P HA 0.457 nan 4.420 nan 0.000 0.269 365 P C -0.048 177.294 177.300 0.069 0.000 1.209 365 P CA 0.235 63.380 63.100 0.075 0.000 0.776 365 P CB 0.492 32.230 31.700 0.063 0.000 0.876 366 G N -0.084 108.753 108.800 0.063 0.000 2.358 366 G HA2 0.537 4.496 3.960 -0.003 0.000 0.303 366 G HA3 0.537 4.496 3.960 -0.003 0.000 0.303 366 G C -2.140 172.657 174.900 -0.170 0.000 1.537 366 G CA 0.079 45.169 45.100 -0.016 0.000 0.928 366 G HN 0.539 nan 8.290 nan 0.000 0.656 367 A N -0.473 122.086 122.820 -0.436 0.000 2.574 367 A HA 0.692 5.010 4.320 -0.003 0.000 0.297 367 A C -1.696 175.328 177.584 -0.935 0.000 1.062 367 A CA -0.629 50.781 52.037 -1.046 0.000 0.686 367 A CB 1.625 19.763 19.000 -1.437 0.000 1.285 367 A HN 1.873 nan 8.150 nan 0.000 0.403 368 Y N 3.193 122.618 120.300 -1.460 0.000 2.627 368 Y HA 0.381 4.929 4.550 -0.003 0.000 0.347 368 Y C 0.656 176.290 175.900 -0.443 0.000 1.099 368 Y CA -0.840 56.847 58.100 -0.689 0.000 1.408 368 Y CB 0.378 38.536 38.460 -0.503 0.000 1.247 368 Y HN 0.586 nan 8.280 nan 0.000 0.506 369 L N 2.711 123.616 121.223 -0.530 0.000 2.127 369 L HA -0.204 4.134 4.340 -0.003 0.000 0.211 369 L C 2.122 178.819 176.870 -0.288 0.000 1.089 369 L CA 1.605 56.210 54.840 -0.392 0.000 0.757 369 L CB -0.771 41.091 42.059 -0.329 0.000 0.899 369 L HN 0.551 nan 8.230 nan 0.000 0.434 370 S N -0.805 114.606 115.700 -0.482 0.000 2.595 370 S HA 0.021 4.489 4.470 -0.003 0.000 0.235 370 S C 1.825 176.389 174.600 -0.062 0.000 0.974 370 S CA 0.676 58.731 58.200 -0.241 0.000 0.942 370 S CB -0.236 62.621 63.200 -0.572 0.000 0.766 370 S HN 0.470 nan 8.310 nan 0.000 0.536 371 A N 0.602 123.430 122.820 0.014 0.000 2.238 371 A HA 0.369 4.687 4.320 -0.003 0.000 0.210 371 A C 0.661 178.348 177.584 0.172 0.000 1.179 371 A CA -0.166 51.996 52.037 0.209 0.000 0.827 371 A CB -0.063 19.145 19.000 0.348 0.000 0.856 371 A HN 0.432 nan 8.150 nan 0.000 0.488 372 I N 1.376 122.023 120.570 0.128 0.000 2.441 372 I HA 0.158 4.326 4.170 -0.003 0.000 0.287 372 I C -2.282 173.903 176.117 0.112 0.000 1.049 372 I CA -2.079 59.294 61.300 0.121 0.000 1.381 372 I CB 1.107 39.139 38.000 0.052 0.000 1.409 372 I HN -0.002 nan 8.210 nan 0.000 0.523 373 P HA -0.002 nan 4.420 nan 0.000 0.253 373 P C 0.364 177.717 177.300 0.089 0.000 1.170 373 P CA 0.693 63.840 63.100 0.078 0.000 0.806 373 P CB 0.091 31.824 31.700 0.055 0.000 0.775 374 G N 2.341 111.201 108.800 0.101 0.000 2.288 374 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.205 374 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.205 374 G C -0.460 174.566 174.900 0.210 0.000 1.071 374 G CA -0.642 44.525 45.100 0.112 0.000 0.788 374 G HN 0.543 nan 8.290 nan 0.000 0.491 375 Y N -0.614 119.672 120.300 -0.024 0.000 2.632 375 Y HA 0.508 5.057 4.550 -0.002 0.000 0.291 375 Y C 0.233 176.078 175.900 -0.091 0.000 1.098 375 Y CA 0.119 58.186 58.100 -0.055 0.000 1.271 375 Y CB 0.309 38.738 38.460 -0.052 0.000 1.120 375 Y HN 0.834 nan 8.280 nan 0.000 0.574 376 A N 0.569 123.324 122.820 -0.108 0.000 2.288 376 A HA 0.712 5.030 4.320 -0.003 0.000 0.328 376 A C 0.998 178.421 177.584 -0.269 0.000 1.123 376 A CA -0.368 51.586 52.037 -0.138 0.000 0.861 376 A CB 0.477 19.435 19.000 -0.070 0.000 1.272 376 A HN 1.440 nan 8.150 nan 0.000 0.490 377 G N -0.204 108.397 108.800 -0.332 0.000 2.393 377 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.299 377 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.299 377 G C 0.102 174.639 174.900 -0.606 0.000 0.990 377 G CA 0.996 45.795 45.100 -0.502 0.000 1.118 377 G HN 0.832 nan 8.290 nan 0.000 0.513 378 E N -1.614 118.149 120.200 -0.729 0.000 2.576 378 E HA 0.161 4.510 4.350 -0.003 0.000 0.214 378 E C 0.390 176.855 176.600 -0.226 0.000 0.859 378 E CA -0.309 55.831 56.400 -0.435 0.000 1.399 378 E CB 0.488 29.935 29.700 -0.423 0.000 1.374 378 E HN 0.559 nan 8.360 nan 0.000 0.718 379 Y N 1.570 121.877 120.300 0.011 0.000 3.225 379 Y HA -0.272 4.276 4.550 -0.003 0.000 0.211 379 Y C 0.165 176.111 175.900 0.077 0.000 1.223 379 Y CA 0.820 59.007 58.100 0.144 0.000 1.284 379 Y CB -2.380 36.182 38.460 0.169 0.000 1.367 379 Y HN 0.148 nan 8.280 nan 0.000 0.566 380 E N 0.319 120.460 120.200 -0.098 0.000 2.197 380 E HA 0.592 4.941 4.350 -0.003 0.000 0.281 380 E C -0.948 175.582 176.600 -0.117 0.000 0.995 380 E CA -0.685 55.689 56.400 -0.043 0.000 0.808 380 E CB 1.076 30.786 29.700 0.017 0.000 1.093 380 E HN 0.118 nan 8.360 nan 0.000 0.394 381 V N 5.842 125.779 119.914 0.037 0.000 2.448 381 V HA 0.279 4.397 4.120 -0.003 0.000 0.295 381 V C -0.514 175.565 176.094 -0.025 0.000 1.025 381 V CA -0.822 61.489 62.300 0.018 0.000 0.859 381 V CB 1.434 33.332 31.823 0.125 0.000 0.988 381 V HN 0.630 nan 8.190 nan 0.000 0.431 382 L N 6.607 127.772 121.223 -0.098 0.000 2.289 382 L HA 0.613 4.951 4.340 -0.003 0.000 0.285 382 L C -0.568 176.301 176.870 -0.000 0.000 1.049 382 L CA 0.300 55.113 54.840 -0.044 0.000 0.804 382 L CB 1.087 43.080 42.059 -0.110 0.000 1.195 382 L HN 0.513 nan 8.230 nan 0.000 0.428 383 L N 3.687 124.958 121.223 0.080 0.000 2.334 383 L HA 0.475 4.813 4.340 -0.003 0.000 0.272 383 L C 0.129 177.115 176.870 0.193 0.000 1.020 383 L CA -0.955 53.949 54.840 0.107 0.000 0.812 383 L CB 1.526 43.654 42.059 0.114 0.000 1.264 383 L HN 0.634 nan 8.230 nan 0.000 0.439 384 N N 0.164 118.948 118.700 0.140 0.000 2.416 384 N HA -0.001 4.738 4.740 -0.003 0.000 0.246 384 N C -0.474 174.981 175.510 -0.093 0.000 1.260 384 N CA -0.028 53.105 53.050 0.139 0.000 0.897 384 N CB 0.403 38.905 38.487 0.025 0.000 1.110 384 N HN 0.518 nan 8.380 nan 0.000 0.439 385 H N 0.308 119.090 119.070 -0.481 0.000 2.771 385 H HA 0.352 4.906 4.556 -0.003 0.000 0.364 385 H C 1.224 176.387 175.328 -0.275 0.000 1.133 385 H CA -0.049 55.634 56.048 -0.607 0.000 1.423 385 H CB 0.410 29.467 29.762 -1.175 0.000 1.425 385 H HN 0.755 nan 8.280 nan 0.000 0.606 386 G N 1.760 110.427 108.800 -0.221 0.000 2.148 386 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.254 386 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.254 386 G C 0.059 174.838 174.900 -0.201 0.000 0.981 386 G CA 0.186 45.164 45.100 -0.203 0.000 0.670 386 G HN 0.805 nan 8.290 nan 0.000 0.528 387 S N 0.326 115.906 115.700 -0.200 0.000 2.572 387 S HA 0.451 4.920 4.470 -0.003 0.000 0.279 387 S C 0.458 174.802 174.600 -0.428 0.000 1.341 387 S CA 0.165 58.151 58.200 -0.357 0.000 1.043 387 S CB 1.078 64.003 63.200 -0.458 0.000 0.887 387 S HN 0.453 nan 8.310 nan 0.000 0.516 388 K N 1.859 121.935 120.400 -0.540 0.000 2.323 388 K HA 0.471 4.789 4.320 -0.003 0.000 0.259 388 K C -1.442 174.837 176.600 -0.535 0.000 0.947 388 K CA -0.244 55.824 56.287 -0.365 0.000 0.819 388 K CB 1.242 33.639 32.500 -0.170 0.000 1.109 388 K HN 0.418 nan 8.250 nan 0.000 0.429 389 F N 1.818 121.809 119.950 0.068 0.000 2.467 389 F HA 0.351 4.877 4.527 -0.002 0.000 0.336 389 F C 0.327 176.168 175.800 0.069 0.000 1.123 389 F CA -0.945 57.087 58.000 0.054 0.000 0.964 389 F CB 1.594 40.633 39.000 0.066 0.000 1.136 389 F HN 0.209 nan 8.300 nan 0.000 0.447 390 K N 4.590 125.108 120.400 0.196 0.000 2.227 390 K HA 0.496 4.815 4.320 -0.003 0.000 0.280 390 K C -0.764 175.924 176.600 0.146 0.000 1.041 390 K CA -0.344 56.025 56.287 0.137 0.000 0.905 390 K CB 0.630 33.164 32.500 0.056 0.000 1.068 390 K HN 0.708 nan 8.250 nan 0.000 0.470 391 I N 5.383 126.055 120.570 0.170 0.000 2.291 391 I HA 0.026 4.194 4.170 -0.003 0.000 0.292 391 I C 0.546 176.742 176.117 0.132 0.000 1.064 391 I CA -0.281 61.116 61.300 0.162 0.000 1.269 391 I CB 0.798 38.931 38.000 0.223 0.000 1.418 391 I HN 0.756 nan 8.210 nan 0.000 0.485 392 N N 4.431 123.185 118.700 0.091 0.000 2.250 392 N HA -0.045 4.693 4.740 -0.003 0.000 0.181 392 N C 0.255 175.931 175.510 0.277 0.000 1.017 392 N CA 0.673 53.780 53.050 0.095 0.000 0.866 392 N CB 0.197 38.619 38.487 -0.107 0.000 0.985 392 N HN 0.417 nan 8.380 nan 0.000 0.429 393 K N -0.152 120.381 120.400 0.222 0.000 2.578 393 K HA 0.399 4.718 4.320 -0.003 0.000 0.269 393 K C -2.206 174.466 176.600 0.120 0.000 0.941 393 K CA -0.519 55.895 56.287 0.212 0.000 0.847 393 K CB 1.767 34.427 32.500 0.266 0.000 1.397 393 K HN -0.262 nan 8.250 nan 0.000 0.422 394 V N 3.600 123.569 119.914 0.091 0.000 2.487 394 V HA 0.520 4.638 4.120 -0.003 0.000 0.298 394 V C -0.860 175.224 176.094 -0.017 0.000 1.028 394 V CA -0.653 61.668 62.300 0.034 0.000 0.860 394 V CB 1.691 33.568 31.823 0.089 0.000 0.991 394 V HN 0.810 nan 8.190 nan 0.000 0.427 395 D N 1.949 122.308 120.400 -0.068 0.000 2.497 395 D HA 0.770 5.408 4.640 -0.003 0.000 0.243 395 D C -0.488 175.745 176.300 -0.111 0.000 1.039 395 D CA -0.154 53.803 54.000 -0.072 0.000 1.052 395 D CB 2.456 43.218 40.800 -0.062 0.000 1.344 395 D HN 0.667 nan 8.370 nan 0.000 0.553 396 S N -0.472 115.188 115.700 -0.066 0.000 2.588 396 S HA 0.789 5.258 4.470 -0.003 0.000 0.275 396 S C -1.308 173.336 174.600 0.072 0.000 1.130 396 S CA -0.803 57.355 58.200 -0.070 0.000 0.855 396 S CB 1.894 65.012 63.200 -0.137 0.000 1.116 396 S HN 0.530 nan 8.310 nan 0.000 0.472 397 Y N -1.260 118.948 120.300 -0.154 0.000 2.638 397 Y HA 0.762 5.310 4.550 -0.004 0.000 0.335 397 Y C -1.723 174.146 175.900 -0.053 0.000 1.155 397 Y CA -1.332 56.720 58.100 -0.080 0.000 1.046 397 Y CB 0.819 39.227 38.460 -0.087 0.000 1.303 397 Y HN 0.545 nan 8.280 nan 0.000 0.460 398 K N 2.076 122.469 120.400 -0.011 0.000 2.240 398 K HA 0.260 4.578 4.320 -0.003 0.000 0.271 398 K C -1.439 175.185 176.600 0.039 0.000 1.018 398 K CA -0.457 55.782 56.287 -0.081 0.000 0.874 398 K CB 1.528 34.047 32.500 0.032 0.000 1.098 398 K HN 0.817 nan 8.250 nan 0.000 0.458 399 D N 2.241 122.568 120.400 -0.121 0.000 2.477 399 D HA 0.340 4.978 4.640 -0.003 0.000 0.239 399 D C 0.852 177.224 176.300 0.120 0.000 1.102 399 D CA 0.362 54.422 54.000 0.100 0.000 0.901 399 D CB 0.420 41.143 40.800 -0.130 0.000 1.026 399 D HN 0.750 nan 8.370 nan 0.000 0.515 400 G N 3.293 112.205 108.800 0.187 0.000 2.543 400 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.286 400 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.286 400 G C 1.035 175.970 174.900 0.057 0.000 1.153 400 G CA 0.769 45.941 45.100 0.118 0.000 0.968 400 G HN 0.728 nan 8.290 nan 0.000 0.544 401 T N -1.305 113.269 114.554 0.033 0.000 3.107 401 T HA 0.517 4.865 4.350 -0.003 0.000 0.249 401 T C 0.632 175.315 174.700 -0.028 0.000 1.096 401 T CA 0.982 63.085 62.100 0.005 0.000 1.012 401 T CB 0.344 69.216 68.868 0.007 0.000 0.977 401 T HN 1.120 nan 8.240 nan 0.000 0.527 402 V N 2.294 122.180 119.914 -0.046 0.000 2.398 402 V HA 0.398 4.517 4.120 -0.003 0.000 0.286 402 V C 0.176 176.166 176.094 -0.172 0.000 1.026 402 V CA -0.837 61.402 62.300 -0.101 0.000 0.868 402 V CB 1.342 33.104 31.823 -0.103 0.000 0.982 402 V HN 0.283 nan 8.190 nan 0.000 0.443 403 T N 5.855 120.310 114.554 -0.164 0.000 2.832 403 T HA 0.403 4.751 4.350 -0.003 0.000 0.296 403 T C -0.085 174.450 174.700 -0.276 0.000 0.968 403 T CA -0.281 61.685 62.100 -0.223 0.000 1.107 403 T CB 0.499 69.299 68.868 -0.114 0.000 0.916 403 T HN 0.599 nan 8.240 nan 0.000 0.517 404 K N 1.962 122.039 120.400 -0.538 0.000 2.340 404 K HA 0.629 4.948 4.320 -0.003 0.000 0.244 404 K C -1.256 175.051 176.600 -0.488 0.000 0.973 404 K CA -1.024 54.951 56.287 -0.521 0.000 0.828 404 K CB 1.556 33.659 32.500 -0.661 0.000 1.226 404 K HN 0.172 nan 8.250 nan 0.000 0.437 405 L N 2.151 123.083 121.223 -0.484 0.000 2.331 405 L HA 0.521 4.859 4.340 -0.003 0.000 0.275 405 L C -0.489 176.187 176.870 -0.325 0.000 1.022 405 L CA -0.385 54.160 54.840 -0.493 0.000 0.812 405 L CB 1.294 42.828 42.059 -0.875 0.000 1.257 405 L HN 0.499 nan 8.230 nan 0.000 0.435 406 I N 3.768 124.179 120.570 -0.265 0.000 2.382 406 I HA 0.305 4.473 4.170 -0.003 0.000 0.286 406 I C -1.015 174.996 176.117 -0.177 0.000 1.002 406 I CA -0.688 60.456 61.300 -0.260 0.000 1.135 406 I CB 1.541 39.336 38.000 -0.342 0.000 1.288 406 I HN 0.203 nan 8.210 nan 0.000 0.448 407 L N 5.910 127.043 121.223 -0.150 0.000 2.262 407 L HA 0.285 4.624 4.340 -0.003 0.000 0.288 407 L C 0.092 176.937 176.870 -0.043 0.000 1.035 407 L CA -0.145 54.653 54.840 -0.071 0.000 0.820 407 L CB 0.673 42.694 42.059 -0.063 0.000 1.204 407 L HN 0.439 nan 8.230 nan 0.000 0.424 408 D N 3.585 123.986 120.400 0.001 0.000 2.352 408 D HA 0.480 5.118 4.640 -0.003 0.000 0.245 408 D C -0.493 175.821 176.300 0.022 0.000 1.224 408 D CA 0.075 54.082 54.000 0.013 0.000 0.879 408 D CB 0.867 41.711 40.800 0.072 0.000 1.057 408 D HN 0.569 nan 8.370 nan 0.000 0.491 409 A N 3.042 125.860 122.820 -0.004 0.000 2.423 409 A HA 0.777 5.095 4.320 -0.003 0.000 0.304 409 A C -0.417 177.195 177.584 0.047 0.000 1.104 409 A CA -0.690 51.373 52.037 0.043 0.000 0.757 409 A CB 1.767 20.806 19.000 0.064 0.000 1.313 409 A HN 0.426 nan 8.150 nan 0.000 0.423 410 T N 1.359 115.968 114.554 0.091 0.000 2.848 410 T HA 0.458 4.806 4.350 -0.003 0.000 0.285 410 T C -0.720 174.052 174.700 0.120 0.000 0.995 410 T CA -0.342 61.799 62.100 0.068 0.000 0.970 410 T CB 1.174 70.038 68.868 -0.006 0.000 0.976 410 T HN 0.684 nan 8.240 nan 0.000 0.441 411 L N 5.152 126.436 121.223 0.102 0.000 2.360 411 L HA 0.465 4.804 4.340 -0.003 0.000 0.276 411 L C 0.622 177.440 176.870 -0.087 0.000 1.121 411 L CA 0.118 54.935 54.840 -0.038 0.000 0.845 411 L CB -0.072 41.968 42.059 -0.031 0.000 1.143 411 L HN 0.784 nan 8.230 nan 0.000 0.452 412 I N 1.654 122.137 120.570 -0.144 0.000 4.009 412 I HA 0.267 4.435 4.170 -0.003 0.000 0.331 412 I C 0.734 176.782 176.117 -0.116 0.000 1.462 412 I CA -0.590 60.650 61.300 -0.100 0.000 1.117 412 I CB -0.380 37.580 38.000 -0.068 0.000 1.091 412 I HN 0.697 nan 8.210 nan 0.000 0.410 413 N N 0.000 118.601 118.700 -0.166 0.000 1.763 413 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 413 N CA 0.000 52.961 53.050 -0.149 0.000 0.885 413 N CB 0.000 38.374 38.487 -0.187 0.000 1.341 413 N HN 0.000 nan 8.380 nan 0.000 0.667