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 3g22_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IANFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.875 176.094 -0.365 0.000 1.182 8 V CA 0.000 62.092 62.300 -0.346 0.000 1.235 8 V CB 0.000 31.555 31.823 -0.447 0.000 1.184 9 M N 0.697 119.992 119.600 -0.507 0.000 2.250 9 M HA 0.479 4.998 4.480 0.065 0.000 0.337 9 M C -0.142 176.036 176.300 -0.203 0.000 1.161 9 M CA 0.602 55.731 55.300 -0.284 0.000 1.088 9 M CB 0.033 32.521 32.600 -0.188 0.000 1.639 9 M HN 0.819 nan 8.290 nan 0.000 0.447 10 D N 3.693 124.054 120.400 -0.065 0.000 2.468 10 D HA 0.280 4.959 4.640 0.065 0.000 0.218 10 D C -1.022 175.313 176.300 0.058 0.000 1.155 10 D CA -0.378 53.628 54.000 0.009 0.000 0.924 10 D CB 0.487 41.291 40.800 0.007 0.000 1.029 10 D HN 0.503 nan 8.370 nan 0.000 0.515 11 V N 5.674 125.663 119.914 0.126 0.000 2.415 11 V HA 0.063 4.222 4.120 0.065 0.000 0.267 11 V C 1.090 177.249 176.094 0.109 0.000 1.042 11 V CA -0.393 61.993 62.300 0.143 0.000 1.000 11 V CB 0.638 32.602 31.823 0.234 0.000 1.015 11 V HN 0.564 nan 8.190 nan 0.000 0.478 12 M N 5.386 125.035 119.600 0.082 0.000 2.260 12 M HA 0.070 4.589 4.480 0.065 0.000 0.348 12 M C 1.069 177.417 176.300 0.079 0.000 1.342 12 M CA 0.940 56.283 55.300 0.071 0.000 1.040 12 M CB -0.685 31.951 32.600 0.060 0.000 1.810 12 M HN 0.888 nan 8.290 nan 0.000 0.453 13 N N 2.886 121.631 118.700 0.074 0.000 2.713 13 N HA -0.248 4.531 4.740 0.065 0.000 0.251 13 N C -0.696 174.850 175.510 0.060 0.000 1.117 13 N CA 0.882 53.973 53.050 0.069 0.000 0.770 13 N CB -0.914 37.625 38.487 0.087 0.000 1.137 13 N HN 0.811 nan 8.380 nan 0.000 0.566 14 R N -2.309 118.235 120.500 0.073 0.000 3.741 14 R HA -0.208 4.172 4.340 0.065 0.000 0.292 14 R C -0.870 175.461 176.300 0.052 0.000 1.176 14 R CA 0.932 57.075 56.100 0.070 0.000 0.794 14 R CB -1.473 28.854 30.300 0.046 0.000 1.213 14 R HN 0.344 nan 8.270 nan 0.000 0.494 15 L N 0.765 122.024 121.223 0.059 0.000 2.376 15 L HA 0.548 4.927 4.340 0.065 0.000 0.275 15 L C -0.538 176.363 176.870 0.051 0.000 0.987 15 L CA -0.638 54.228 54.840 0.043 0.000 0.828 15 L CB 1.596 43.675 42.059 0.035 0.000 1.249 15 L HN 0.088 nan 8.230 nan 0.000 0.409 16 I N 5.481 126.073 120.570 0.038 0.000 2.378 16 I HA 0.314 4.523 4.170 0.065 0.000 0.291 16 I C -0.706 175.429 176.117 0.029 0.000 0.992 16 I CA -0.899 60.421 61.300 0.033 0.000 1.154 16 I CB 1.839 39.848 38.000 0.015 0.000 1.315 16 I HN 0.491 nan 8.210 nan 0.000 0.448 17 L N 7.095 128.342 121.223 0.040 0.000 2.313 17 L HA 0.531 4.910 4.340 0.065 0.000 0.282 17 L C 0.249 177.157 176.870 0.063 0.000 1.092 17 L CA 0.151 55.027 54.840 0.060 0.000 0.831 17 L CB 0.947 43.047 42.059 0.069 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.255 129.132 122.820 0.095 0.000 2.391 18 A HA 0.470 4.830 4.320 0.065 0.000 0.316 18 A C -0.064 177.617 177.584 0.163 0.000 1.381 18 A CA -0.527 51.567 52.037 0.095 0.000 0.998 18 A CB -0.208 18.854 19.000 0.103 0.000 1.147 18 A HN 0.760 nan 8.150 nan 0.000 0.545 19 M N 3.186 122.817 119.600 0.053 0.000 2.664 19 M HA 0.247 4.766 4.480 0.065 0.000 0.332 19 M C -0.719 175.489 176.300 -0.153 0.000 1.354 19 M CA -0.716 54.565 55.300 -0.033 0.000 1.399 19 M CB -0.388 32.239 32.600 0.045 0.000 1.224 19 M HN 0.503 nan 8.290 nan 0.000 0.479 20 D N 3.908 124.121 120.400 -0.310 0.000 2.463 20 D HA 0.170 4.849 4.640 0.065 0.000 0.224 20 D C -0.011 176.059 176.300 -0.383 0.000 1.174 20 D CA 0.144 54.002 54.000 -0.237 0.000 0.829 20 D CB 0.168 40.976 40.800 0.013 0.000 0.993 20 D HN 0.482 nan 8.370 nan 0.000 0.497 21 L N 0.395 121.288 121.223 -0.550 0.000 2.439 21 L HA 0.219 4.598 4.340 0.065 0.000 0.269 21 L C 1.612 178.400 176.870 -0.137 0.000 1.179 21 L CA -0.007 54.624 54.840 -0.347 0.000 0.828 21 L CB 0.911 42.796 42.059 -0.290 0.000 1.106 21 L HN -0.208 nan 8.230 nan 0.000 0.467 22 M N 1.222 120.783 119.600 -0.065 0.000 2.371 22 M HA 0.109 4.628 4.480 0.065 0.000 0.246 22 M C 0.192 176.494 176.300 0.003 0.000 1.103 22 M CA 0.110 55.398 55.300 -0.020 0.000 1.010 22 M CB 0.109 32.706 32.600 -0.006 0.000 1.457 22 M HN 0.470 nan 8.290 nan 0.000 0.486 23 N N 1.412 120.115 118.700 0.005 0.000 2.408 23 N HA 0.175 4.954 4.740 0.065 0.000 0.280 23 N C 0.473 176.011 175.510 0.047 0.000 1.002 23 N CA 0.006 53.070 53.050 0.024 0.000 0.907 23 N CB 1.507 40.006 38.487 0.021 0.000 1.161 23 N HN 0.202 nan 8.380 nan 0.000 0.488 24 R N 3.277 123.813 120.500 0.061 0.000 2.083 24 R HA -0.150 4.229 4.340 0.065 0.000 0.237 24 R C 0.479 176.833 176.300 0.091 0.000 1.137 24 R CA 1.846 58.003 56.100 0.096 0.000 0.951 24 R CB 0.029 30.379 30.300 0.083 0.000 0.851 24 R HN 0.611 nan 8.270 nan 0.000 0.434 25 D N 0.501 120.936 120.400 0.059 0.000 2.097 25 D HA -0.160 4.519 4.640 0.065 0.000 0.195 25 D C 1.473 177.803 176.300 0.049 0.000 0.989 25 D CA 1.333 55.362 54.000 0.048 0.000 0.827 25 D CB -0.330 40.490 40.800 0.034 0.000 0.966 25 D HN 0.344 nan 8.370 nan 0.000 0.456 26 D N 0.745 121.172 120.400 0.044 0.000 2.117 26 D HA -0.066 4.613 4.640 0.065 0.000 0.198 26 D C 2.097 178.423 176.300 0.043 0.000 0.982 26 D CA 1.042 55.065 54.000 0.038 0.000 0.828 26 D CB -0.262 40.554 40.800 0.026 0.000 0.967 26 D HN 0.106 nan 8.370 nan 0.000 0.464 27 A N 0.961 123.822 122.820 0.067 0.000 1.908 27 A HA -0.142 4.217 4.320 0.065 0.000 0.218 27 A C 2.420 180.081 177.584 0.128 0.000 1.181 27 A CA 1.027 53.141 52.037 0.128 0.000 0.627 27 A CB -0.829 18.309 19.000 0.230 0.000 0.818 27 A HN 0.190 nan 8.150 nan 0.000 0.445 28 L N -1.263 120.023 121.223 0.106 0.000 2.056 28 L HA -0.154 4.225 4.340 0.065 0.000 0.207 28 L C 2.802 179.713 176.870 0.068 0.000 1.078 28 L CA 1.644 56.523 54.840 0.065 0.000 0.749 28 L CB -0.477 41.623 42.059 0.068 0.000 0.901 28 L HN 0.464 nan 8.230 nan 0.000 0.433 29 R N 0.148 120.675 120.500 0.045 0.000 2.070 29 R HA -0.157 4.222 4.340 0.065 0.000 0.233 29 R C 2.236 178.529 176.300 -0.010 0.000 1.137 29 R CA 1.866 57.984 56.100 0.029 0.000 0.945 29 R CB -0.292 30.027 30.300 0.031 0.000 0.845 29 R HN 0.132 nan 8.270 nan 0.000 0.430 30 V N 0.629 120.537 119.914 -0.009 0.000 2.295 30 V HA -0.242 3.917 4.120 0.065 0.000 0.246 30 V C 2.296 178.331 176.094 -0.098 0.000 1.049 30 V CA 2.359 64.651 62.300 -0.013 0.000 1.024 30 V CB -0.649 31.198 31.823 0.041 0.000 0.648 30 V HN 0.507 nan 8.190 nan 0.000 0.447 31 T N 0.350 114.779 114.554 -0.208 0.000 2.746 31 T HA -0.124 4.265 4.350 0.065 0.000 0.267 31 T C 1.905 176.170 174.700 -0.724 0.000 1.039 31 T CA 1.539 63.355 62.100 -0.475 0.000 1.142 31 T CB -0.652 67.776 68.868 -0.734 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.268 109.689 108.800 -0.631 0.000 2.422 32 G HA2 -0.172 3.827 3.960 0.065 0.000 0.218 32 G HA3 -0.172 3.827 3.960 0.065 0.000 0.218 32 G C 1.418 176.235 174.900 -0.139 0.000 1.146 32 G CA 0.500 45.413 45.100 -0.312 0.000 0.769 32 G HN 0.530 nan 8.290 nan 0.000 0.547 33 E N -0.089 120.057 120.200 -0.091 0.000 2.204 33 E HA -0.044 4.345 4.350 0.065 0.000 0.194 33 E C 2.354 178.966 176.600 0.019 0.000 0.989 33 E CA 1.105 57.495 56.400 -0.017 0.000 0.824 33 E CB 0.050 29.757 29.700 0.010 0.000 0.756 33 E HN 0.516 nan 8.360 nan 0.000 0.477 34 V N -1.762 118.145 119.914 -0.011 0.000 3.483 34 V HA 0.230 4.390 4.120 0.065 0.000 0.301 34 V C 1.789 177.902 176.094 0.032 0.000 1.389 34 V CA -0.172 62.191 62.300 0.105 0.000 1.101 34 V CB 0.376 32.252 31.823 0.088 0.000 0.971 34 V HN 0.029 nan 8.190 nan 0.000 0.434 35 R N 2.703 123.145 120.500 -0.096 0.000 2.139 35 R HA -0.201 4.178 4.340 0.065 0.000 0.243 35 R C 2.085 178.325 176.300 -0.100 0.000 1.145 35 R CA 2.340 58.371 56.100 -0.115 0.000 0.976 35 R CB -0.185 30.047 30.300 -0.113 0.000 0.866 35 R HN 0.936 nan 8.270 nan 0.000 0.449 36 E N -1.619 118.461 120.200 -0.201 0.000 2.482 36 E HA -0.140 4.249 4.350 0.065 0.000 0.196 36 E C 0.597 176.952 176.600 -0.409 0.000 1.047 36 E CA 0.780 56.978 56.400 -0.336 0.000 0.869 36 E CB -0.056 29.352 29.700 -0.487 0.000 0.836 36 E HN 0.380 nan 8.360 nan 0.000 0.520 37 Y N 0.501 120.793 120.300 -0.014 0.000 2.483 37 Y HA 0.418 5.007 4.550 0.065 0.000 0.258 37 Y C 0.759 176.657 175.900 -0.003 0.000 1.083 37 Y CA -0.268 57.827 58.100 -0.007 0.000 1.283 37 Y CB 0.980 39.434 38.460 -0.010 0.000 1.178 37 Y HN -0.080 nan 8.280 nan 0.000 0.515 38 I N 1.017 121.660 120.570 0.121 0.000 2.533 38 I HA 0.207 4.416 4.170 0.065 0.000 0.290 38 I C -0.633 175.510 176.117 0.043 0.000 1.056 38 I CA -0.575 60.772 61.300 0.078 0.000 1.057 38 I CB 2.090 40.132 38.000 0.069 0.000 1.240 38 I HN -0.011 nan 8.210 nan 0.000 0.423 39 D N 1.922 122.353 120.400 0.052 0.000 2.469 39 D HA 0.094 4.773 4.640 0.065 0.000 0.215 39 D C -0.158 176.179 176.300 0.062 0.000 1.154 39 D CA -0.025 54.006 54.000 0.052 0.000 0.832 39 D CB 0.676 41.504 40.800 0.047 0.000 1.008 39 D HN 0.291 nan 8.370 nan 0.000 0.506 40 T N 0.245 114.836 114.554 0.061 0.000 2.881 40 T HA 0.514 4.903 4.350 0.065 0.000 0.291 40 T C -0.773 173.955 174.700 0.046 0.000 0.990 40 T CA -0.562 61.571 62.100 0.055 0.000 0.976 40 T CB 2.228 71.133 68.868 0.062 0.000 0.970 40 T HN -0.127 nan 8.240 nan 0.000 0.438 41 V N 3.349 123.290 119.914 0.046 0.000 2.604 41 V HA 0.536 4.695 4.120 0.065 0.000 0.305 41 V C -0.075 175.997 176.094 -0.037 0.000 1.043 41 V CA -1.013 61.312 62.300 0.041 0.000 0.888 41 V CB 2.119 34.027 31.823 0.141 0.000 0.995 41 V HN 0.727 nan 8.190 nan 0.000 0.429 42 K N 4.834 125.198 120.400 -0.060 0.000 2.263 42 K HA 0.628 4.987 4.320 0.065 0.000 0.272 42 K C -1.154 175.362 176.600 -0.139 0.000 1.033 42 K CA -0.417 55.793 56.287 -0.127 0.000 0.884 42 K CB 0.811 33.241 32.500 -0.117 0.000 1.107 42 K HN 0.629 nan 8.250 nan 0.000 0.460 43 I N 3.642 124.085 120.570 -0.211 0.000 2.354 43 I HA 0.353 4.563 4.170 0.065 0.000 0.292 43 I C 0.636 176.657 176.117 -0.160 0.000 0.989 43 I CA -0.627 60.541 61.300 -0.219 0.000 1.188 43 I CB 1.892 39.696 38.000 -0.326 0.000 1.342 43 I HN 0.764 nan 8.210 nan 0.000 0.457 44 G N 3.418 112.180 108.800 -0.064 0.000 3.075 44 G HA2 0.277 4.276 3.960 0.065 0.000 0.253 44 G HA3 0.277 4.276 3.960 0.065 0.000 0.253 44 G C -0.134 174.807 174.900 0.067 0.000 1.353 44 G CA -0.124 44.977 45.100 0.002 0.000 1.051 44 G HN 0.455 nan 8.290 nan 0.000 0.553 45 Y N 0.466 120.829 120.300 0.104 0.000 2.352 45 Y HA 0.073 4.660 4.550 0.063 0.000 0.292 45 Y C 0.051 175.931 175.900 -0.034 0.000 1.136 45 Y CA 0.734 58.809 58.100 -0.042 0.000 1.227 45 Y CB -1.121 37.270 38.460 -0.115 0.000 0.991 45 Y HN 0.270 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.215 46 P C 1.831 179.152 177.300 0.035 0.000 1.153 46 P CA 1.325 64.463 63.100 0.063 0.000 0.853 46 P CB 0.039 31.762 31.700 0.038 0.000 0.788 47 L N -1.143 120.092 121.223 0.019 0.000 2.127 47 L HA -0.025 4.354 4.340 0.065 0.000 0.203 47 L C 2.146 179.030 176.870 0.023 0.000 1.080 47 L CA 1.563 56.403 54.840 -0.000 0.000 0.768 47 L CB -1.080 40.949 42.059 -0.050 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.080 119.867 119.914 0.056 0.000 2.343 48 V HA -0.271 3.888 4.120 0.065 0.000 0.247 48 V C 2.454 178.581 176.094 0.055 0.000 1.051 48 V CA 1.882 64.229 62.300 0.077 0.000 1.036 48 V CB -0.494 31.417 31.823 0.147 0.000 0.654 48 V HN 0.407 nan 8.190 nan 0.000 0.451 49 L N -0.673 120.583 121.223 0.055 0.000 2.376 49 L HA -0.039 4.340 4.340 0.065 0.000 0.219 49 L C 2.276 179.144 176.870 -0.004 0.000 1.133 49 L CA 0.858 55.695 54.840 -0.004 0.000 0.816 49 L CB -0.333 41.701 42.059 -0.043 0.000 0.933 49 L HN 0.288 nan 8.230 nan 0.000 0.449 50 S N -1.000 114.708 115.700 0.012 0.000 2.456 50 S HA 0.032 4.541 4.470 0.065 0.000 0.224 50 S C 1.482 176.091 174.600 0.016 0.000 1.035 50 S CA 0.483 58.690 58.200 0.010 0.000 0.940 50 S CB 0.314 63.521 63.200 0.012 0.000 0.799 50 S HN 0.349 nan 8.310 nan 0.000 0.508 51 E N 0.206 120.420 120.200 0.024 0.000 2.572 51 E HA 0.345 4.734 4.350 0.065 0.000 0.220 51 E C 0.742 177.361 176.600 0.032 0.000 0.945 51 E CA 0.294 56.713 56.400 0.032 0.000 1.070 51 E CB 1.095 30.824 29.700 0.048 0.000 1.090 51 E HN 0.385 nan 8.360 nan 0.000 0.506 52 G N 1.762 110.579 108.800 0.028 0.000 2.662 52 G HA2 -0.209 3.790 3.960 0.065 0.000 0.686 52 G HA3 -0.209 3.790 3.960 0.065 0.000 0.686 52 G C 0.582 175.508 174.900 0.043 0.000 1.271 52 G CA -0.179 44.939 45.100 0.029 0.000 0.816 52 G HN -0.073 nan 8.290 nan 0.000 0.608 53 M N 0.214 119.844 119.600 0.050 0.000 2.358 53 M HA -0.028 4.491 4.480 0.065 0.000 0.264 53 M C 1.838 178.171 176.300 0.055 0.000 1.064 53 M CA 1.586 56.929 55.300 0.071 0.000 1.093 53 M CB -0.944 31.703 32.600 0.079 0.000 1.401 53 M HN 0.602 nan 8.290 nan 0.000 0.440 54 D N 0.374 120.803 120.400 0.048 0.000 2.309 54 D HA -0.103 4.576 4.640 0.065 0.000 0.212 54 D C 1.739 178.077 176.300 0.063 0.000 0.968 54 D CA 0.513 54.542 54.000 0.048 0.000 0.882 54 D CB -0.228 40.596 40.800 0.041 0.000 0.918 54 D HN 0.267 nan 8.370 nan 0.000 0.503 55 I N 0.583 121.190 120.570 0.062 0.000 2.454 55 I HA -0.222 3.987 4.170 0.065 0.000 0.254 55 I C 1.711 177.873 176.117 0.074 0.000 1.156 55 I CA 0.791 62.146 61.300 0.091 0.000 1.433 55 I CB 0.006 38.028 38.000 0.036 0.000 1.082 55 I HN -0.057 nan 8.210 nan 0.000 0.432 56 I N 0.655 121.232 120.570 0.011 0.000 2.252 56 I HA -0.224 3.985 4.170 0.065 0.000 0.245 56 I C 2.643 178.815 176.117 0.091 0.000 1.102 56 I CA 1.538 62.837 61.300 -0.002 0.000 1.385 56 I CB -1.931 36.064 38.000 -0.008 0.000 1.064 56 I HN 0.278 nan 8.210 nan 0.000 0.414 57 A N 0.445 123.311 122.820 0.078 0.000 1.902 57 A HA -0.244 4.115 4.320 0.065 0.000 0.217 57 A C 2.288 179.919 177.584 0.077 0.000 1.181 57 A CA 1.934 54.012 52.037 0.068 0.000 0.623 57 A CB -0.585 18.443 19.000 0.047 0.000 0.818 57 A HN 0.391 nan 8.150 nan 0.000 0.443 58 E N -0.740 119.526 120.200 0.110 0.000 2.077 58 E HA -0.149 4.240 4.350 0.065 0.000 0.193 58 E C 1.520 178.151 176.600 0.053 0.000 0.989 58 E CA 1.303 57.749 56.400 0.076 0.000 0.800 58 E CB -0.438 29.336 29.700 0.123 0.000 0.746 58 E HN 0.530 nan 8.360 nan 0.000 0.452 59 F N 0.612 120.541 119.950 -0.035 0.000 2.146 59 F HA -0.070 4.497 4.527 0.066 0.000 0.298 59 F C 2.333 178.126 175.800 -0.012 0.000 1.096 59 F CA 1.076 59.100 58.000 0.040 0.000 1.275 59 F CB -0.217 38.908 39.000 0.207 0.000 1.008 59 F HN 0.002 nan 8.300 nan 0.000 0.480 60 R N 0.416 121.025 120.500 0.182 0.000 2.081 60 R HA -0.150 4.229 4.340 0.065 0.000 0.235 60 R C 2.214 178.508 176.300 -0.009 0.000 1.131 60 R CA 1.176 57.332 56.100 0.093 0.000 0.960 60 R CB -0.818 29.528 30.300 0.075 0.000 0.856 60 R HN 0.298 nan 8.270 nan 0.000 0.436 61 K N 0.799 121.163 120.400 -0.060 0.000 2.025 61 K HA -0.098 4.262 4.320 0.065 0.000 0.207 61 K C 2.090 178.559 176.600 -0.218 0.000 1.049 61 K CA 1.258 57.480 56.287 -0.109 0.000 0.933 61 K CB 0.094 32.537 32.500 -0.094 0.000 0.714 61 K HN 0.050 nan 8.250 nan 0.000 0.438 62 R N -0.792 119.439 120.500 -0.450 0.000 2.119 62 R HA 0.050 4.429 4.340 0.065 0.000 0.222 62 R C 0.085 175.956 176.300 -0.716 0.000 1.088 62 R CA 0.564 56.213 56.100 -0.752 0.000 0.984 62 R CB 0.110 29.620 30.300 -1.317 0.000 0.884 62 R HN 0.056 nan 8.270 nan 0.000 0.447 63 F N -1.313 118.599 119.950 -0.065 0.000 2.579 63 F HA 0.450 5.016 4.527 0.065 0.000 0.324 63 F C 0.920 176.717 175.800 -0.005 0.000 1.058 63 F CA -1.787 56.184 58.000 -0.048 0.000 0.944 63 F CB 0.983 39.938 39.000 -0.074 0.000 1.245 63 F HN -0.194 nan 8.300 nan 0.000 0.477 64 G N 0.634 109.547 108.800 0.189 0.000 3.860 64 G HA2 0.435 4.434 3.960 0.065 0.000 0.269 64 G HA3 0.435 4.434 3.960 0.065 0.000 0.269 64 G C -0.681 174.291 174.900 0.121 0.000 1.112 64 G CA -0.371 44.795 45.100 0.111 0.000 1.674 64 G HN 0.847 nan 8.290 nan 0.000 0.628 65 C N 0.091 119.491 119.300 0.166 0.000 2.507 65 C HA 0.779 5.278 4.460 0.065 0.000 0.319 65 C C 0.392 175.456 174.990 0.122 0.000 1.208 65 C CA -1.774 57.332 59.018 0.146 0.000 1.619 65 C CB 1.414 29.267 27.740 0.188 0.000 2.230 65 C HN 0.537 nan 8.230 nan 0.000 0.492 66 R N 1.985 122.534 120.500 0.082 0.000 2.641 66 R HA 0.567 4.947 4.340 0.065 0.000 0.269 66 R C -0.356 175.973 176.300 0.048 0.000 1.074 66 R CA -0.274 55.859 56.100 0.055 0.000 1.133 66 R CB 0.457 30.779 30.300 0.037 0.000 1.029 66 R HN 0.650 nan 8.270 nan 0.000 0.488 67 I N 3.674 124.255 120.570 0.018 0.000 2.436 67 I HA 0.336 4.545 4.170 0.065 0.000 0.289 67 I C -0.040 176.022 176.117 -0.092 0.000 1.010 67 I CA -0.591 60.690 61.300 -0.031 0.000 1.098 67 I CB 1.619 39.598 38.000 -0.034 0.000 1.266 67 I HN 0.499 nan 8.210 nan 0.000 0.434 68 I N 5.092 125.565 120.570 -0.161 0.000 2.362 68 I HA 0.420 4.629 4.170 0.065 0.000 0.289 68 I C 0.495 176.406 176.117 -0.344 0.000 0.994 68 I CA -0.653 60.497 61.300 -0.250 0.000 1.158 68 I CB 1.882 39.678 38.000 -0.340 0.000 1.315 68 I HN 0.622 nan 8.210 nan 0.000 0.451 69 A N 4.919 127.457 122.820 -0.470 0.000 2.310 69 A HA 0.237 4.596 4.320 0.065 0.000 0.300 69 A C 0.163 177.291 177.584 -0.759 0.000 1.269 69 A CA -0.328 51.188 52.037 -0.868 0.000 0.909 69 A CB -0.210 17.931 19.000 -1.431 0.000 1.144 69 A HN 0.724 nan 8.150 nan 0.000 0.540 70 N N 2.831 121.232 118.700 -0.497 0.000 2.968 70 N HA 0.190 4.970 4.740 0.065 0.000 0.271 70 N C -0.550 174.900 175.510 -0.100 0.000 1.174 70 N CA -0.270 52.629 53.050 -0.252 0.000 1.096 70 N CB -0.392 38.007 38.487 -0.147 0.000 1.403 70 N HN 0.449 nan 8.380 nan 0.000 0.522 71 F N 1.352 121.074 119.950 -0.380 0.000 2.695 71 F HA 0.284 4.849 4.527 0.063 0.000 0.303 71 F C 0.763 176.522 175.800 -0.069 0.000 1.091 71 F CA -0.405 57.305 58.000 -0.484 0.000 1.300 71 F CB -0.189 38.548 39.000 -0.438 0.000 1.071 71 F HN 0.238 nan 8.300 nan 0.000 0.578 72 K N 0.673 121.124 120.400 0.086 0.000 3.415 72 K HA -0.186 4.173 4.320 0.065 0.000 0.271 72 K C -0.144 176.560 176.600 0.173 0.000 0.876 72 K CA 0.155 56.468 56.287 0.044 0.000 0.670 72 K CB -2.302 30.262 32.500 0.106 0.000 1.510 72 K HN 0.049 nan 8.250 nan 0.000 0.455 73 V N 0.188 120.179 119.914 0.128 0.000 2.583 73 V HA 0.037 4.196 4.120 0.065 0.000 0.302 73 V C 1.299 177.434 176.094 0.068 0.000 1.033 73 V CA 1.185 63.552 62.300 0.113 0.000 1.194 73 V CB 0.528 32.391 31.823 0.066 0.000 0.879 73 V HN 0.542 nan 8.190 nan 0.000 0.482 74 A N 3.783 126.625 122.820 0.038 0.000 3.106 74 A HA 0.409 4.768 4.320 0.065 0.000 0.227 74 A C -0.109 177.424 177.584 -0.084 0.000 0.920 74 A CA -0.434 51.544 52.037 -0.098 0.000 1.088 74 A CB 0.048 18.962 19.000 -0.145 0.000 1.233 74 A HN 0.731 nan 8.150 nan 0.000 0.503 75 D N 0.026 120.398 120.400 -0.046 0.000 2.666 75 D HA 0.529 5.208 4.640 0.065 0.000 0.252 75 D C 0.489 176.769 176.300 -0.034 0.000 1.143 75 D CA -0.351 53.630 54.000 -0.031 0.000 1.096 75 D CB 1.468 42.260 40.800 -0.014 0.000 1.260 75 D HN 0.454 nan 8.370 nan 0.000 0.633 76 I N -1.929 118.628 120.570 -0.021 0.000 3.004 76 I HA 0.222 4.432 4.170 0.065 0.000 0.287 76 I C -1.827 174.283 176.117 -0.011 0.000 1.144 76 I CA -1.379 59.911 61.300 -0.016 0.000 1.353 76 I CB 0.330 38.325 38.000 -0.010 0.000 1.417 76 I HN 0.114 nan 8.210 nan 0.000 0.602 77 P HA -0.228 nan 4.420 nan 0.000 0.215 77 P C 1.388 178.690 177.300 0.003 0.000 1.163 77 P CA 1.659 64.759 63.100 -0.001 0.000 0.894 77 P CB 0.115 31.816 31.700 0.002 0.000 0.791 78 E N -1.027 119.174 120.200 0.002 0.000 2.058 78 E HA -0.164 4.225 4.350 0.065 0.000 0.194 78 E C 1.838 178.439 176.600 0.002 0.000 0.997 78 E CA 2.068 58.470 56.400 0.003 0.000 0.801 78 E CB -1.094 28.607 29.700 0.001 0.000 0.746 78 E HN 0.116 nan 8.360 nan 0.000 0.450 79 T N 0.437 114.990 114.554 -0.002 0.000 2.857 79 T HA -0.049 4.340 4.350 0.065 0.000 0.266 79 T C 1.467 176.168 174.700 0.001 0.000 1.048 79 T CA 1.025 63.123 62.100 -0.004 0.000 1.139 79 T CB -0.309 68.553 68.868 -0.009 0.000 0.874 79 T HN 0.148 nan 8.240 nan 0.000 0.455 80 N N 1.370 120.070 118.700 0.001 0.000 2.104 80 N HA -0.075 4.704 4.740 0.065 0.000 0.190 80 N C 1.875 177.389 175.510 0.007 0.000 1.024 80 N CA 1.032 54.086 53.050 0.005 0.000 0.853 80 N CB -0.229 38.260 38.487 0.002 0.000 1.008 80 N HN 0.545 nan 8.380 nan 0.000 0.424 81 E N 0.619 120.827 120.200 0.012 0.000 2.051 81 E HA -0.150 4.239 4.350 0.065 0.000 0.192 81 E C 1.732 178.343 176.600 0.017 0.000 0.991 81 E CA 1.031 57.445 56.400 0.022 0.000 0.799 81 E CB -0.025 29.690 29.700 0.025 0.000 0.748 81 E HN 0.401 nan 8.360 nan 0.000 0.449 82 K N 0.475 120.882 120.400 0.011 0.000 2.057 82 K HA -0.118 4.242 4.320 0.065 0.000 0.207 82 K C 2.195 178.796 176.600 0.002 0.000 1.049 82 K CA 1.042 57.335 56.287 0.009 0.000 0.931 82 K CB -0.134 32.369 32.500 0.004 0.000 0.714 82 K HN 0.125 nan 8.250 nan 0.000 0.440 83 I N 0.830 121.401 120.570 0.001 0.000 2.179 83 I HA -0.354 3.855 4.170 0.065 0.000 0.242 83 I C 2.437 178.527 176.117 -0.045 0.000 1.088 83 I CA 0.997 62.303 61.300 0.011 0.000 1.357 83 I CB -0.394 37.632 38.000 0.043 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.555 119.791 119.300 -0.105 0.000 2.429 84 C HA -0.125 4.375 4.460 0.065 0.000 0.277 84 C C 2.911 177.726 174.990 -0.292 0.000 1.262 84 C CA 0.717 59.537 59.018 -0.330 0.000 1.733 84 C CB -1.238 26.398 27.740 -0.173 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.080 121.558 120.500 -0.037 0.000 2.073 85 R HA -0.113 4.266 4.340 0.065 0.000 0.234 85 R C 2.415 178.739 176.300 0.041 0.000 1.134 85 R CA 1.689 57.827 56.100 0.064 0.000 0.952 85 R CB -0.540 29.798 30.300 0.064 0.000 0.850 85 R HN 0.551 nan 8.270 nan 0.000 0.433 86 A N 0.350 123.176 122.820 0.010 0.000 1.933 86 A HA -0.132 4.227 4.320 0.065 0.000 0.218 86 A C 2.153 179.757 177.584 0.033 0.000 1.175 86 A CA 1.825 53.880 52.037 0.030 0.000 0.628 86 A CB -0.665 18.354 19.000 0.032 0.000 0.814 86 A HN 0.275 nan 8.150 nan 0.000 0.444 87 T N -0.456 114.078 114.554 -0.034 0.000 2.777 87 T HA -0.060 4.329 4.350 0.065 0.000 0.266 87 T C 1.466 176.131 174.700 -0.059 0.000 1.040 87 T CA 1.467 63.527 62.100 -0.067 0.000 1.141 87 T CB -0.382 68.350 68.868 -0.226 0.000 0.868 87 T HN 0.392 nan 8.240 nan 0.000 0.444 88 F N 1.591 121.552 119.950 0.019 0.000 2.259 88 F HA 0.178 4.744 4.527 0.065 0.000 0.298 88 F C 2.256 178.061 175.800 0.008 0.000 1.088 88 F CA 0.164 58.163 58.000 -0.001 0.000 1.358 88 F CB -0.543 38.457 39.000 0.000 0.000 1.040 88 F HN 0.080 nan 8.300 nan 0.000 0.505 89 K N 0.626 121.138 120.400 0.187 0.000 2.147 89 K HA -0.102 4.257 4.320 0.065 0.000 0.205 89 K C 2.043 178.697 176.600 0.088 0.000 1.049 89 K CA 1.153 57.509 56.287 0.115 0.000 0.936 89 K CB -0.193 32.357 32.500 0.084 0.000 0.722 89 K HN 0.179 nan 8.250 nan 0.000 0.446 90 A N -0.082 122.789 122.820 0.086 0.000 2.167 90 A HA 0.147 4.506 4.320 0.065 0.000 0.214 90 A C 1.378 179.001 177.584 0.064 0.000 1.151 90 A CA 1.059 53.137 52.037 0.068 0.000 0.735 90 A CB -0.243 18.799 19.000 0.069 0.000 0.802 90 A HN 0.578 nan 8.150 nan 0.000 0.467 91 G N -2.595 106.254 108.800 0.083 0.000 2.175 91 G HA2 0.203 4.202 3.960 0.065 0.000 0.182 91 G HA3 0.203 4.202 3.960 0.065 0.000 0.182 91 G C 0.302 175.245 174.900 0.072 0.000 1.003 91 G CA 0.025 45.168 45.100 0.071 0.000 0.666 91 G HN 1.434 nan 8.290 nan 0.000 0.506 92 A N 0.400 123.275 122.820 0.092 0.000 2.440 92 A HA 0.554 4.913 4.320 0.065 0.000 0.251 92 A C 1.154 178.834 177.584 0.159 0.000 1.089 92 A CA 0.722 52.800 52.037 0.068 0.000 0.779 92 A CB 0.313 19.293 19.000 -0.034 0.000 1.022 92 A HN 0.216 nan 8.150 nan 0.000 0.492 93 D N 0.909 121.354 120.400 0.075 0.000 2.194 93 D HA 0.198 4.877 4.640 0.065 0.000 0.204 93 D C 0.781 177.141 176.300 0.100 0.000 0.964 93 D CA 1.828 55.858 54.000 0.050 0.000 0.846 93 D CB 0.284 41.099 40.800 0.025 0.000 0.962 93 D HN 0.699 nan 8.370 nan 0.000 0.490 94 A N 0.034 122.953 122.820 0.164 0.000 2.594 94 A HA 0.678 5.037 4.320 0.065 0.000 0.291 94 A C -1.499 176.179 177.584 0.156 0.000 1.105 94 A CA -0.583 51.615 52.037 0.269 0.000 0.694 94 A CB 2.009 21.190 19.000 0.302 0.000 1.291 94 A HN 0.081 nan 8.150 nan 0.000 0.410 95 I N 0.500 121.181 120.570 0.185 0.000 2.686 95 I HA 0.573 4.782 4.170 0.065 0.000 0.295 95 I C -1.440 174.681 176.117 0.008 0.000 1.114 95 I CA -1.111 60.142 61.300 -0.077 0.000 1.038 95 I CB 1.639 39.502 38.000 -0.228 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.146 127.658 120.570 -0.097 0.000 2.365 96 I HA 0.375 4.584 4.170 0.065 0.000 0.291 96 I C -0.734 175.369 176.117 -0.024 0.000 1.004 96 I CA -0.631 60.653 61.300 -0.027 0.000 1.311 96 I CB 1.534 39.475 38.000 -0.098 0.000 1.401 96 I HN 0.189 nan 8.210 nan 0.000 0.491 97 V N 5.432 125.348 119.914 0.002 0.000 2.604 97 V HA 0.279 4.438 4.120 0.065 0.000 0.305 97 V C -0.329 175.758 176.094 -0.011 0.000 1.043 97 V CA -0.761 61.539 62.300 -0.000 0.000 0.888 97 V CB 1.790 33.623 31.823 0.017 0.000 0.995 97 V HN 0.616 nan 8.190 nan 0.000 0.429 98 H N 1.930 120.980 119.070 -0.033 0.000 2.652 98 H HA 0.356 4.953 4.556 0.069 0.000 0.349 98 H C 1.148 176.407 175.328 -0.116 0.000 1.099 98 H CA 0.724 56.728 56.048 -0.072 0.000 1.417 98 H CB 1.635 31.239 29.762 -0.264 0.000 1.457 98 H HN 0.858 nan 8.280 nan 0.000 0.568 99 G N 2.977 111.881 108.800 0.173 0.000 2.662 99 G HA2 -0.168 3.832 3.960 0.065 0.000 0.212 99 G HA3 -0.168 3.832 3.960 0.065 0.000 0.212 99 G C 1.244 176.206 174.900 0.103 0.000 1.141 99 G CA 0.131 45.298 45.100 0.112 0.000 0.797 99 G HN 0.696 nan 8.290 nan 0.000 0.531 100 F N 2.051 122.072 119.950 0.120 0.000 2.250 100 F HA 0.123 4.687 4.527 0.062 0.000 0.301 100 F C -0.471 175.340 175.800 0.020 0.000 1.077 100 F CA 0.179 58.208 58.000 0.048 0.000 1.348 100 F CB -1.527 37.474 39.000 0.003 0.000 1.040 100 F HN 0.029 nan 8.300 nan 0.000 0.509 101 P HA 0.240 nan 4.420 nan 0.000 0.242 101 P C 0.396 177.678 177.300 -0.031 0.000 1.197 101 P CA 1.232 64.235 63.100 -0.162 0.000 0.765 101 P CB -0.100 31.412 31.700 -0.314 0.000 0.936 102 G N -1.283 107.517 108.800 0.001 0.000 2.555 102 G HA2 0.065 4.064 3.960 0.065 0.000 0.686 102 G HA3 0.065 4.064 3.960 0.065 0.000 0.686 102 G C 0.739 175.648 174.900 0.015 0.000 1.275 102 G CA -0.483 44.631 45.100 0.023 0.000 0.871 102 G HN 0.081 nan 8.290 nan 0.000 0.603 103 A N -0.176 122.658 122.820 0.024 0.000 1.902 103 A HA 0.030 4.389 4.320 0.065 0.000 0.217 103 A C 2.197 179.790 177.584 0.014 0.000 1.181 103 A CA 2.733 54.783 52.037 0.023 0.000 0.623 103 A CB -0.643 18.372 19.000 0.026 0.000 0.818 103 A HN 1.486 nan 8.150 nan 0.000 0.443 104 D N -0.213 120.193 120.400 0.010 0.000 2.144 104 D HA -0.099 4.580 4.640 0.065 0.000 0.199 104 D C 1.825 178.127 176.300 0.002 0.000 0.984 104 D CA 1.670 55.674 54.000 0.007 0.000 0.834 104 D CB -0.948 39.855 40.800 0.006 0.000 0.955 104 D HN 0.300 nan 8.370 nan 0.000 0.465 105 S N -0.355 115.341 115.700 -0.007 0.000 2.383 105 S HA -0.060 4.449 4.470 0.065 0.000 0.227 105 S C 2.196 176.791 174.600 -0.009 0.000 1.026 105 S CA 0.796 58.986 58.200 -0.016 0.000 0.981 105 S CB -0.174 63.000 63.200 -0.043 0.000 0.818 105 S HN 0.201 nan 8.310 nan 0.000 0.472 106 V N 1.713 121.625 119.914 -0.004 0.000 2.379 106 V HA -0.082 4.077 4.120 0.065 0.000 0.245 106 V C 2.439 178.538 176.094 0.009 0.000 1.044 106 V CA 1.686 63.988 62.300 0.003 0.000 1.036 106 V CB -0.567 31.261 31.823 0.008 0.000 0.664 106 V HN 0.294 nan 8.190 nan 0.000 0.453 107 R N 1.337 121.843 120.500 0.011 0.000 2.105 107 R HA -0.148 4.231 4.340 0.065 0.000 0.239 107 R C 2.116 178.428 176.300 0.019 0.000 1.135 107 R CA 1.956 58.064 56.100 0.013 0.000 0.967 107 R CB -0.880 29.427 30.300 0.013 0.000 0.861 107 R HN 0.443 nan 8.270 nan 0.000 0.442 108 A N -0.249 122.582 122.820 0.018 0.000 1.908 108 A HA -0.192 4.167 4.320 0.065 0.000 0.218 108 A C 2.514 180.121 177.584 0.039 0.000 1.181 108 A CA 1.712 53.763 52.037 0.023 0.000 0.627 108 A CB -1.090 17.919 19.000 0.016 0.000 0.818 108 A HN 0.579 nan 8.150 nan 0.000 0.445 109 C N -0.825 118.498 119.300 0.039 0.000 2.446 109 C HA -0.010 4.489 4.460 0.065 0.000 0.277 109 C C 2.620 177.666 174.990 0.094 0.000 1.275 109 C CA 0.878 59.935 59.018 0.066 0.000 1.727 109 C CB -1.550 26.219 27.740 0.049 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.486 110 L N 1.321 122.576 121.223 0.054 0.000 2.083 110 L HA -0.161 4.218 4.340 0.065 0.000 0.209 110 L C 2.381 179.275 176.870 0.040 0.000 1.083 110 L CA 1.334 56.197 54.840 0.038 0.000 0.752 110 L CB -0.751 41.313 42.059 0.009 0.000 0.899 110 L HN 0.424 nan 8.230 nan 0.000 0.433 111 N N -0.226 118.498 118.700 0.040 0.000 2.120 111 N HA -0.142 4.637 4.740 0.065 0.000 0.188 111 N C 1.883 177.424 175.510 0.052 0.000 1.024 111 N CA 1.275 54.345 53.050 0.035 0.000 0.852 111 N CB -0.452 38.053 38.487 0.030 0.000 1.003 111 N HN 0.122 nan 8.380 nan 0.000 0.424 112 V N 1.573 121.543 119.914 0.093 0.000 2.358 112 V HA -0.145 4.014 4.120 0.065 0.000 0.246 112 V C 2.428 178.615 176.094 0.155 0.000 1.047 112 V CA 1.652 64.038 62.300 0.143 0.000 1.035 112 V CB -0.960 30.982 31.823 0.198 0.000 0.658 112 V HN 0.278 nan 8.190 nan 0.000 0.452 113 A N 0.205 123.129 122.820 0.173 0.000 1.902 113 A HA -0.271 4.088 4.320 0.065 0.000 0.217 113 A C 2.204 179.713 177.584 -0.126 0.000 1.181 113 A CA 2.162 54.179 52.037 -0.033 0.000 0.623 113 A CB -0.499 18.525 19.000 0.041 0.000 0.818 113 A HN 0.570 nan 8.150 nan 0.000 0.443 114 E N 0.285 120.456 120.200 -0.048 0.000 2.051 114 E HA -0.215 4.175 4.350 0.065 0.000 0.192 114 E C 1.967 178.535 176.600 -0.053 0.000 0.991 114 E CA 1.809 58.176 56.400 -0.054 0.000 0.799 114 E CB -0.375 29.309 29.700 -0.027 0.000 0.748 114 E HN 0.696 nan 8.360 nan 0.000 0.449 115 E N -0.601 119.584 120.200 -0.026 0.000 2.110 115 E HA -0.161 4.229 4.350 0.065 0.000 0.193 115 E C 1.606 178.185 176.600 -0.035 0.000 0.988 115 E CA 1.344 57.735 56.400 -0.016 0.000 0.804 115 E CB -0.064 29.645 29.700 0.013 0.000 0.745 115 E HN 0.376 nan 8.360 nan 0.000 0.458 116 M N -0.778 118.784 119.600 -0.065 0.000 2.428 116 M HA 0.198 4.717 4.480 0.065 0.000 0.239 116 M C 0.915 177.098 176.300 -0.194 0.000 1.121 116 M CA 0.556 55.794 55.300 -0.103 0.000 1.019 116 M CB 1.125 33.688 32.600 -0.062 0.000 1.485 116 M HN 0.236 nan 8.290 nan 0.000 0.484 117 G N 2.172 110.856 108.800 -0.194 0.000 2.246 117 G HA2 -0.209 3.790 3.960 0.065 0.000 0.273 117 G HA3 -0.209 3.790 3.960 0.065 0.000 0.273 117 G C -0.105 174.625 174.900 -0.283 0.000 1.055 117 G CA 0.013 44.999 45.100 -0.191 0.000 0.851 117 G HN 0.353 nan 8.290 nan 0.000 0.500 118 R N -0.928 119.298 120.500 -0.456 0.000 3.076 118 R HA 0.780 5.159 4.340 0.065 0.000 0.239 118 R C -0.290 175.796 176.300 -0.356 0.000 1.392 118 R CA -0.837 54.921 56.100 -0.570 0.000 1.044 118 R CB 0.705 30.166 30.300 -1.398 0.000 1.389 118 R HN 0.249 nan 8.270 nan 0.000 0.498 119 E N 0.392 120.483 120.200 -0.181 0.000 2.277 119 E HA 0.462 4.852 4.350 0.065 0.000 0.266 119 E C -0.858 175.848 176.600 0.177 0.000 0.901 119 E CA -0.972 55.422 56.400 -0.010 0.000 0.782 119 E CB 2.617 32.323 29.700 0.010 0.000 1.228 119 E HN 0.115 nan 8.360 nan 0.000 0.424 120 V N 2.343 122.309 119.914 0.088 0.000 2.513 120 V HA 0.427 4.587 4.120 0.065 0.000 0.299 120 V C -0.734 175.368 176.094 0.013 0.000 1.035 120 V CA -0.592 61.784 62.300 0.127 0.000 0.889 120 V CB 0.876 32.730 31.823 0.052 0.000 0.988 120 V HN 0.492 nan 8.190 nan 0.000 0.440 121 F N 4.558 124.481 119.950 -0.046 0.000 2.444 121 F HA 0.554 5.118 4.527 0.063 0.000 0.342 121 F C -0.177 175.560 175.800 -0.105 0.000 1.121 121 F CA -0.614 57.341 58.000 -0.074 0.000 0.997 121 F CB 1.825 40.816 39.000 -0.015 0.000 1.130 121 F HN 0.307 nan 8.300 nan 0.000 0.454 122 L N 5.853 127.027 121.223 -0.081 0.000 2.257 122 L HA 0.464 4.843 4.340 0.065 0.000 0.290 122 L C -0.963 175.964 176.870 0.095 0.000 1.044 122 L CA -0.649 54.168 54.840 -0.037 0.000 0.810 122 L CB 0.798 42.766 42.059 -0.151 0.000 1.193 122 L HN 0.527 nan 8.230 nan 0.000 0.425 123 L N 5.572 126.846 121.223 0.085 0.000 2.315 123 L HA 0.369 4.748 4.340 0.065 0.000 0.283 123 L C 1.023 178.008 176.870 0.190 0.000 1.089 123 L CA 0.815 55.715 54.840 0.101 0.000 0.833 123 L CB 0.758 42.778 42.059 -0.065 0.000 1.170 123 L HN 0.942 nan 8.230 nan 0.000 0.442 124 T N 1.060 115.739 114.554 0.209 0.000 3.356 124 T HA 0.170 4.559 4.350 0.065 0.000 0.220 124 T C 0.509 175.334 174.700 0.209 0.000 0.963 124 T CA -0.023 62.205 62.100 0.214 0.000 1.540 124 T CB -0.320 68.657 68.868 0.181 0.000 1.320 124 T HN 0.570 nan 8.240 nan 0.000 0.448 125 E N 0.335 120.628 120.200 0.154 0.000 2.231 125 E HA 0.477 4.866 4.350 0.065 0.000 0.277 125 E C -0.756 175.933 176.600 0.149 0.000 0.999 125 E CA -0.550 55.931 56.400 0.135 0.000 0.827 125 E CB 1.105 30.848 29.700 0.073 0.000 1.101 125 E HN 0.401 nan 8.360 nan 0.000 0.393 126 M N 1.643 121.347 119.600 0.174 0.000 2.368 126 M HA 0.115 4.635 4.480 0.065 0.000 0.311 126 M C 1.212 177.608 176.300 0.160 0.000 1.168 126 M CA -0.259 55.177 55.300 0.226 0.000 1.044 126 M CB 1.525 34.373 32.600 0.412 0.000 1.506 126 M HN 0.646 nan 8.290 nan 0.000 0.475 127 S N -1.068 114.756 115.700 0.208 0.000 2.501 127 S HA 0.003 4.512 4.470 0.065 0.000 0.220 127 S C 0.585 175.265 174.600 0.133 0.000 0.997 127 S CA -0.110 58.171 58.200 0.135 0.000 0.919 127 S CB -0.470 62.798 63.200 0.114 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 0.862 119.956 119.070 0.040 0.000 2.546 128 H HA 0.439 5.034 4.556 0.065 0.000 0.365 128 H C -2.352 172.985 175.328 0.016 0.000 1.220 128 H CA -1.941 54.124 56.048 0.029 0.000 1.386 128 H CB -0.392 29.394 29.762 0.039 0.000 1.510 128 H HN -0.101 nan 8.280 nan 0.000 0.591 129 P HA -0.119 nan 4.420 nan 0.000 0.216 129 P C 1.733 178.884 177.300 -0.248 0.000 1.153 129 P CA 2.427 65.450 63.100 -0.128 0.000 0.858 129 P CB -0.404 31.276 31.700 -0.032 0.000 0.789 130 G N -0.151 108.487 108.800 -0.269 0.000 2.479 130 G HA2 -0.242 3.757 3.960 0.065 0.000 0.220 130 G HA3 -0.242 3.757 3.960 0.065 0.000 0.220 130 G C 1.573 176.253 174.900 -0.368 0.000 1.115 130 G CA 0.752 45.719 45.100 -0.221 0.000 0.757 130 G HN 0.352 nan 8.290 nan 0.000 0.560 131 A N 0.776 123.163 122.820 -0.723 0.000 2.070 131 A HA -0.017 4.342 4.320 0.065 0.000 0.220 131 A C 2.085 179.545 177.584 -0.208 0.000 1.159 131 A CA 1.668 53.476 52.037 -0.381 0.000 0.656 131 A CB -0.270 18.530 19.000 -0.332 0.000 0.800 131 A HN 0.496 nan 8.150 nan 0.000 0.453 132 E N -0.697 119.369 120.200 -0.223 0.000 2.274 132 E HA -0.103 4.286 4.350 0.065 0.000 0.194 132 E C 1.886 178.349 176.600 -0.228 0.000 0.996 132 E CA 0.866 57.161 56.400 -0.176 0.000 0.840 132 E CB -0.222 29.387 29.700 -0.152 0.000 0.772 132 E HN 0.694 nan 8.360 nan 0.000 0.491 133 M N -0.668 118.732 119.600 -0.334 0.000 2.099 133 M HA -0.107 4.412 4.480 0.065 0.000 0.262 133 M C 1.127 176.935 176.300 -0.821 0.000 1.067 133 M CA 1.717 56.629 55.300 -0.646 0.000 1.124 133 M CB 0.062 32.146 32.600 -0.860 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -1.871 118.027 119.950 -0.087 0.000 2.570 134 F HA 0.254 4.785 4.527 0.007 0.000 0.290 134 F C 1.790 177.539 175.800 -0.085 0.000 0.910 134 F CA -0.324 57.621 58.000 -0.092 0.000 1.119 134 F CB -0.327 38.592 39.000 -0.136 0.000 0.922 134 F HN -0.123 nan 8.300 nan 0.000 0.703 135 I N 0.474 121.095 120.570 0.086 0.000 2.179 135 I HA -0.294 3.915 4.170 0.065 0.000 0.242 135 I C 2.557 178.707 176.117 0.055 0.000 1.088 135 I CA 1.595 62.933 61.300 0.063 0.000 1.357 135 I CB -0.443 37.602 38.000 0.075 0.000 1.051 135 I HN 0.241 nan 8.210 nan 0.000 0.409 136 Q N 1.056 120.862 119.800 0.009 0.000 2.077 136 Q HA -0.219 4.160 4.340 0.065 0.000 0.206 136 Q C 2.187 178.192 176.000 0.010 0.000 0.989 136 Q CA 2.112 57.914 55.803 -0.001 0.000 0.853 136 Q CB -0.363 28.351 28.738 -0.040 0.000 0.907 136 Q HN 0.582 nan 8.270 nan 0.000 0.418 137 G N -0.707 108.099 108.800 0.011 0.000 2.509 137 G HA2 -0.093 3.906 3.960 0.065 0.000 0.218 137 G HA3 -0.093 3.906 3.960 0.065 0.000 0.218 137 G C 1.107 176.031 174.900 0.039 0.000 1.124 137 G CA 0.709 45.821 45.100 0.019 0.000 0.776 137 G HN 0.464 nan 8.290 nan 0.000 0.547 138 A N -0.012 122.844 122.820 0.059 0.000 2.288 138 A HA 0.703 5.062 4.320 0.065 0.000 0.216 138 A C 2.466 180.099 177.584 0.081 0.000 1.199 138 A CA 1.199 53.280 52.037 0.074 0.000 0.891 138 A CB -0.108 18.950 19.000 0.097 0.000 0.923 138 A HN 0.475 nan 8.150 nan 0.000 0.500 139 A N 1.079 123.944 122.820 0.074 0.000 1.892 139 A HA -0.250 4.109 4.320 0.065 0.000 0.218 139 A C 1.679 179.298 177.584 0.057 0.000 1.188 139 A CA 2.150 54.234 52.037 0.078 0.000 0.631 139 A CB -0.586 18.450 19.000 0.060 0.000 0.822 139 A HN 0.412 nan 8.150 nan 0.000 0.447 140 D N -0.927 119.491 120.400 0.030 0.000 2.144 140 D HA -0.140 4.539 4.640 0.065 0.000 0.199 140 D C 1.900 178.215 176.300 0.026 0.000 0.984 140 D CA 1.472 55.480 54.000 0.012 0.000 0.834 140 D CB -0.349 40.450 40.800 -0.003 0.000 0.955 140 D HN 0.741 nan 8.370 nan 0.000 0.465 141 E N 0.061 120.286 120.200 0.040 0.000 2.107 141 E HA -0.084 4.306 4.350 0.065 0.000 0.191 141 E C 2.244 178.885 176.600 0.069 0.000 0.982 141 E CA 0.295 56.724 56.400 0.047 0.000 0.809 141 E CB 0.023 29.752 29.700 0.048 0.000 0.756 141 E HN 0.227 nan 8.360 nan 0.000 0.459 142 I N 0.898 121.523 120.570 0.091 0.000 2.226 142 I HA -0.265 3.944 4.170 0.065 0.000 0.245 142 I C 2.534 178.732 176.117 0.135 0.000 1.100 142 I CA 1.026 62.398 61.300 0.122 0.000 1.374 142 I CB -0.291 37.804 38.000 0.158 0.000 1.057 142 I HN 0.162 nan 8.210 nan 0.000 0.413 143 A N 0.655 123.542 122.820 0.112 0.000 1.877 143 A HA -0.240 4.119 4.320 0.065 0.000 0.216 143 A C 2.423 180.054 177.584 0.080 0.000 1.186 143 A CA 1.701 53.798 52.037 0.101 0.000 0.620 143 A CB -0.621 18.371 19.000 -0.012 0.000 0.822 143 A HN 0.324 nan 8.150 nan 0.000 0.443 144 R N -0.873 119.654 120.500 0.046 0.000 2.096 144 R HA -0.124 4.255 4.340 0.065 0.000 0.235 144 R C 2.257 178.596 176.300 0.066 0.000 1.127 144 R CA 1.739 57.861 56.100 0.038 0.000 0.968 144 R CB -0.320 29.995 30.300 0.024 0.000 0.861 144 R HN 0.646 nan 8.270 nan 0.000 0.440 145 M N -0.355 119.292 119.600 0.079 0.000 2.117 145 M HA -0.093 4.426 4.480 0.065 0.000 0.262 145 M C 1.945 178.305 176.300 0.100 0.000 1.065 145 M CA 2.256 57.603 55.300 0.079 0.000 1.114 145 M CB -0.370 32.277 32.600 0.078 0.000 1.361 145 M HN 0.302 nan 8.290 nan 0.000 0.408 146 G N -0.191 108.703 108.800 0.157 0.000 2.440 146 G HA2 -0.177 3.822 3.960 0.065 0.000 0.218 146 G HA3 -0.177 3.822 3.960 0.065 0.000 0.218 146 G C 1.333 176.359 174.900 0.210 0.000 1.154 146 G CA 1.098 46.317 45.100 0.197 0.000 0.767 146 G HN 0.413 nan 8.290 nan 0.000 0.552 147 V N 1.239 121.284 119.914 0.218 0.000 2.343 147 V HA -0.185 3.974 4.120 0.065 0.000 0.247 147 V C 2.458 178.608 176.094 0.093 0.000 1.051 147 V CA 2.326 64.721 62.300 0.158 0.000 1.036 147 V CB -0.482 31.386 31.823 0.075 0.000 0.654 147 V HN 0.446 nan 8.190 nan 0.000 0.451 148 D N -0.127 120.316 120.400 0.072 0.000 2.178 148 D HA -0.136 4.543 4.640 0.065 0.000 0.201 148 D C 1.831 178.156 176.300 0.043 0.000 0.980 148 D CA 1.110 55.139 54.000 0.048 0.000 0.842 148 D CB -0.135 40.690 40.800 0.041 0.000 0.948 148 D HN 0.417 nan 8.370 nan 0.000 0.472 149 L N -1.209 120.043 121.223 0.048 0.000 2.554 149 L HA 0.228 4.607 4.340 0.065 0.000 0.226 149 L C 1.654 178.537 176.870 0.022 0.000 1.137 149 L CA 0.533 55.392 54.840 0.031 0.000 0.863 149 L CB -0.067 42.009 42.059 0.028 0.000 0.985 149 L HN 0.320 nan 8.230 nan 0.000 0.451 150 G N -0.120 108.701 108.800 0.035 0.000 2.141 150 G HA2 -0.239 3.761 3.960 0.065 0.000 0.231 150 G HA3 -0.239 3.761 3.960 0.065 0.000 0.231 150 G C 0.256 175.157 174.900 0.002 0.000 0.984 150 G CA -0.046 45.068 45.100 0.023 0.000 0.660 150 G HN 0.070 nan 8.290 nan 0.000 0.525 151 V N 0.598 120.507 119.914 -0.009 0.000 2.599 151 V HA 0.201 4.361 4.120 0.065 0.000 0.300 151 V C 1.478 177.508 176.094 -0.106 0.000 1.034 151 V CA 1.395 63.607 62.300 -0.146 0.000 1.115 151 V CB 1.325 32.962 31.823 -0.310 0.000 0.934 151 V HN 0.447 nan 8.190 nan 0.000 0.485 152 K N 2.389 122.677 120.400 -0.186 0.000 2.391 152 K HA 0.241 4.600 4.320 0.065 0.000 0.197 152 K C 0.085 176.630 176.600 -0.091 0.000 1.087 152 K CA -0.014 56.248 56.287 -0.043 0.000 1.012 152 K CB 0.426 32.889 32.500 -0.061 0.000 0.925 152 K HN 0.600 nan 8.250 nan 0.000 0.547 153 N N 0.619 119.039 118.700 -0.468 0.000 2.321 153 N HA 0.308 5.087 4.740 0.065 0.000 0.299 153 N C -1.221 173.901 175.510 -0.647 0.000 1.048 153 N CA -0.295 52.403 53.050 -0.587 0.000 0.836 153 N CB 1.418 39.017 38.487 -1.480 0.000 1.269 153 N HN -0.072 nan 8.380 nan 0.000 0.486 154 Y N -0.600 119.670 120.300 -0.049 0.000 2.609 154 Y HA 0.545 5.131 4.550 0.060 0.000 0.342 154 Y C -0.233 175.775 175.900 0.180 0.000 1.058 154 Y CA -1.028 57.120 58.100 0.079 0.000 1.055 154 Y CB 1.879 40.361 38.460 0.037 0.000 1.292 154 Y HN 0.069 nan 8.280 nan 0.000 0.476 155 V N 1.292 121.393 119.914 0.311 0.000 2.531 155 V HA 0.887 5.046 4.120 0.065 0.000 0.301 155 V C -0.159 176.031 176.094 0.161 0.000 1.034 155 V CA -0.575 61.850 62.300 0.208 0.000 0.865 155 V CB 1.445 33.359 31.823 0.153 0.000 0.995 155 V HN 0.930 nan 8.190 nan 0.000 0.424 156 G N 4.116 112.985 108.800 0.115 0.000 2.619 156 G HA2 0.770 4.769 3.960 0.065 0.000 0.296 156 G HA3 0.770 4.769 3.960 0.065 0.000 0.296 156 G C -3.237 171.705 174.900 0.071 0.000 1.334 156 G CA -1.623 43.529 45.100 0.087 0.000 0.934 156 G HN 0.486 nan 8.290 nan 0.000 0.476 157 P HA 0.125 nan 4.420 nan 0.000 0.276 157 P C 0.709 178.040 177.300 0.051 0.000 1.253 157 P CA 0.057 63.191 63.100 0.057 0.000 0.766 157 P CB 1.983 33.713 31.700 0.051 0.000 0.845 158 S N 3.091 118.823 115.700 0.053 0.000 2.428 158 S HA -0.097 4.412 4.470 0.065 0.000 0.230 158 S C 1.663 176.291 174.600 0.047 0.000 1.014 158 S CA 1.836 60.068 58.200 0.054 0.000 0.957 158 S CB -1.001 62.224 63.200 0.041 0.000 0.784 158 S HN 0.609 nan 8.310 nan 0.000 0.499 159 T N -0.384 114.193 114.554 0.038 0.000 3.051 159 T HA 0.116 4.505 4.350 0.065 0.000 0.269 159 T C 0.835 175.547 174.700 0.019 0.000 1.127 159 T CA 0.371 62.488 62.100 0.028 0.000 1.107 159 T CB -0.291 68.593 68.868 0.027 0.000 0.898 159 T HN 0.330 nan 8.240 nan 0.000 0.517 160 R N 1.153 121.665 120.500 0.019 0.000 2.547 160 R HA 0.277 4.657 4.340 0.065 0.000 0.280 160 R C -2.474 173.826 176.300 0.001 0.000 1.630 160 R CA -1.869 54.233 56.100 0.003 0.000 1.470 160 R CB 1.353 31.644 30.300 -0.014 0.000 1.178 160 R HN 0.154 nan 8.270 nan 0.000 0.591 161 P HA -0.295 nan 4.420 nan 0.000 0.216 161 P C 1.318 178.574 177.300 -0.074 0.000 1.154 161 P CA 1.423 64.562 63.100 0.066 0.000 0.865 161 P CB 0.318 32.094 31.700 0.128 0.000 0.789 162 E N -0.258 119.899 120.200 -0.070 0.000 2.110 162 E HA -0.197 4.192 4.350 0.065 0.000 0.193 162 E C 1.842 178.341 176.600 -0.167 0.000 0.988 162 E CA 1.323 57.648 56.400 -0.125 0.000 0.804 162 E CB -0.935 28.723 29.700 -0.069 0.000 0.745 162 E HN 0.205 nan 8.360 nan 0.000 0.458 163 R N 0.338 120.768 120.500 -0.117 0.000 2.090 163 R HA 0.047 4.427 4.340 0.065 0.000 0.228 163 R C 2.516 178.731 176.300 -0.142 0.000 1.110 163 R CA 0.673 56.710 56.100 -0.105 0.000 0.973 163 R CB -1.041 29.225 30.300 -0.056 0.000 0.869 163 R HN 0.245 nan 8.270 nan 0.000 0.440 164 L N 0.958 122.089 121.223 -0.152 0.000 2.083 164 L HA -0.078 4.301 4.340 0.065 0.000 0.209 164 L C 2.398 179.040 176.870 -0.380 0.000 1.083 164 L CA 1.720 56.467 54.840 -0.156 0.000 0.752 164 L CB -0.701 41.342 42.059 -0.026 0.000 0.899 164 L HN 0.093 nan 8.230 nan 0.000 0.433 165 S N -0.843 114.410 115.700 -0.746 0.000 2.368 165 S HA -0.242 4.267 4.470 0.065 0.000 0.225 165 S C 2.281 176.596 174.600 -0.474 0.000 1.030 165 S CA 1.342 58.877 58.200 -1.109 0.000 0.999 165 S CB -0.327 62.152 63.200 -1.202 0.000 0.844 165 S HN 0.485 nan 8.310 nan 0.000 0.459 166 R N 0.901 121.215 120.500 -0.310 0.000 2.096 166 R HA 0.047 4.426 4.340 0.065 0.000 0.235 166 R C 2.167 178.372 176.300 -0.157 0.000 1.127 166 R CA 1.546 57.535 56.100 -0.185 0.000 0.968 166 R CB -1.210 29.011 30.300 -0.132 0.000 0.861 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 L N 0.608 121.736 121.223 -0.157 0.000 2.046 167 L HA -0.075 4.304 4.340 0.065 0.000 0.208 167 L C 2.248 179.017 176.870 -0.168 0.000 1.077 167 L CA 2.042 56.798 54.840 -0.140 0.000 0.747 167 L CB -0.717 41.282 42.059 -0.099 0.000 0.896 167 L HN 0.153 nan 8.230 nan 0.000 0.432 168 R N 0.294 120.705 120.500 -0.148 0.000 2.096 168 R HA -0.160 4.219 4.340 0.065 0.000 0.235 168 R C 2.057 178.301 176.300 -0.095 0.000 1.127 168 R CA 2.011 58.053 56.100 -0.097 0.000 0.968 168 R CB -0.574 29.720 30.300 -0.009 0.000 0.861 168 R HN 0.614 nan 8.270 nan 0.000 0.440 169 E N -0.092 120.046 120.200 -0.103 0.000 2.051 169 E HA -0.160 4.229 4.350 0.065 0.000 0.192 169 E C 2.091 178.640 176.600 -0.085 0.000 0.991 169 E CA 1.680 58.034 56.400 -0.076 0.000 0.799 169 E CB -0.238 29.416 29.700 -0.076 0.000 0.748 169 E HN 0.359 nan 8.360 nan 0.000 0.449 170 I N 1.598 122.102 120.570 -0.110 0.000 2.163 170 I HA -0.263 3.946 4.170 0.065 0.000 0.243 170 I C 2.640 178.668 176.117 -0.148 0.000 1.085 170 I CA 1.214 62.446 61.300 -0.112 0.000 1.347 170 I CB -0.437 37.494 38.000 -0.116 0.000 1.044 170 I HN 0.213 nan 8.210 nan 0.000 0.408 171 I N -1.205 119.220 120.570 -0.241 0.000 3.059 171 I HA 0.320 4.529 4.170 0.065 0.000 0.270 171 I C 1.062 177.097 176.117 -0.137 0.000 1.238 171 I CA 0.423 61.537 61.300 -0.311 0.000 1.478 171 I CB -0.756 36.819 38.000 -0.709 0.000 1.097 171 I HN 0.248 nan 8.210 nan 0.000 0.455 172 G N 1.623 110.369 108.800 -0.089 0.000 2.758 172 G HA2 -0.234 3.765 3.960 0.065 0.000 0.686 172 G HA3 -0.234 3.765 3.960 0.065 0.000 0.686 172 G C -0.077 174.820 174.900 -0.006 0.000 1.389 172 G CA 0.081 45.162 45.100 -0.032 0.000 0.845 172 G HN 0.449 nan 8.290 nan 0.000 0.572 173 Q N -0.437 119.372 119.800 0.015 0.000 2.224 173 Q HA -0.041 4.338 4.340 0.065 0.000 0.203 173 Q C 1.762 177.794 176.000 0.053 0.000 0.970 173 Q CA 1.564 57.389 55.803 0.035 0.000 0.865 173 Q CB 0.042 28.801 28.738 0.034 0.000 0.922 173 Q HN 0.614 nan 8.270 nan 0.000 0.445 174 D N 0.424 120.854 120.400 0.050 0.000 2.224 174 D HA -0.001 4.678 4.640 0.065 0.000 0.205 174 D C 0.319 176.680 176.300 0.101 0.000 0.965 174 D CA 0.449 54.489 54.000 0.066 0.000 0.852 174 D CB 0.084 40.913 40.800 0.048 0.000 0.947 174 D HN -0.013 nan 8.370 nan 0.000 0.494 175 S N 0.079 115.843 115.700 0.107 0.000 2.593 175 S HA 0.175 4.684 4.470 0.065 0.000 0.269 175 S C -0.119 174.623 174.600 0.237 0.000 1.334 175 S CA -0.520 57.788 58.200 0.180 0.000 1.015 175 S CB 0.676 63.981 63.200 0.175 0.000 0.912 175 S HN 0.054 nan 8.310 nan 0.000 0.541 176 F N 2.355 122.358 119.950 0.088 0.000 2.408 176 F HA 0.631 5.197 4.527 0.065 0.000 0.344 176 F C -0.659 175.230 175.800 0.149 0.000 1.112 176 F CA -1.121 56.924 58.000 0.074 0.000 1.096 176 F CB 0.853 39.848 39.000 -0.007 0.000 1.129 176 F HN 0.321 nan 8.300 nan 0.000 0.486 177 L N 8.444 129.474 121.223 -0.321 0.000 2.409 177 L HA 0.626 5.005 4.340 0.065 0.000 0.272 177 L C -1.184 175.528 176.870 -0.265 0.000 0.980 177 L CA -0.667 54.093 54.840 -0.134 0.000 0.826 177 L CB 1.470 43.510 42.059 -0.031 0.000 1.268 177 L HN 0.562 nan 8.230 nan 0.000 0.407 178 I N 0.879 121.418 120.570 -0.051 0.000 2.693 178 I HA 0.833 5.042 4.170 0.065 0.000 0.303 178 I C -0.683 175.446 176.117 0.021 0.000 1.025 178 I CA -0.571 60.701 61.300 -0.046 0.000 1.086 178 I CB 2.198 40.209 38.000 0.019 0.000 1.268 178 I HN 0.618 nan 8.210 nan 0.000 0.440 179 S N 5.714 121.419 115.700 0.009 0.000 2.672 179 S HA 0.654 5.163 4.470 0.065 0.000 0.291 179 S C -2.818 171.798 174.600 0.025 0.000 1.145 179 S CA -1.122 57.096 58.200 0.031 0.000 1.013 179 S CB 1.795 65.019 63.200 0.040 0.000 1.017 179 S HN 0.661 nan 8.310 nan 0.000 0.487 180 P HA 0.587 nan 4.420 nan 0.000 0.283 180 P C 0.477 177.799 177.300 0.037 0.000 1.278 180 P CA 0.038 63.155 63.100 0.029 0.000 0.834 180 P CB 1.226 32.944 31.700 0.031 0.000 1.150 181 G N -1.275 107.543 108.800 0.030 0.000 2.148 181 G HA2 -0.139 3.860 3.960 0.065 0.000 0.203 181 G HA3 -0.139 3.860 3.960 0.065 0.000 0.203 181 G C -0.303 174.607 174.900 0.016 0.000 0.993 181 G CA -0.246 44.873 45.100 0.031 0.000 0.661 181 G HN 0.476 nan 8.290 nan 0.000 0.518 182 V N 0.782 120.699 119.914 0.006 0.000 2.498 182 V HA 0.679 4.838 4.120 0.065 0.000 0.279 182 V C 1.541 177.622 176.094 -0.020 0.000 1.048 182 V CA 1.242 63.540 62.300 -0.004 0.000 0.967 182 V CB 0.558 32.377 31.823 -0.006 0.000 0.988 182 V HN 1.961 nan 8.190 nan 0.000 0.473 183 G N 4.893 113.679 108.800 -0.023 0.000 3.226 183 G HA2 -0.199 3.800 3.960 0.065 0.000 0.270 183 G HA3 -0.199 3.800 3.960 0.065 0.000 0.270 183 G C 1.158 176.036 174.900 -0.036 0.000 1.592 183 G CA 0.333 45.411 45.100 -0.037 0.000 1.055 183 G HN 1.338 nan 8.290 nan 0.000 0.582 184 A N -0.118 122.672 122.820 -0.050 0.000 1.917 184 A HA -0.074 4.285 4.320 0.065 0.000 0.219 184 A C 2.226 179.799 177.584 -0.019 0.000 1.182 184 A CA 2.666 54.676 52.037 -0.045 0.000 0.633 184 A CB -0.597 18.362 19.000 -0.067 0.000 0.819 184 A HN 0.785 nan 8.150 nan 0.000 0.448 185 Q N -2.198 117.598 119.800 -0.007 0.000 2.451 185 Q HA 0.264 4.644 4.340 0.065 0.000 0.206 185 Q C 1.230 177.236 176.000 0.009 0.000 0.947 185 Q CA 0.456 56.265 55.803 0.011 0.000 0.937 185 Q CB 0.182 28.937 28.738 0.028 0.000 1.025 185 Q HN 0.921 nan 8.270 nan 0.000 0.511 186 G N 0.040 108.840 108.800 0.000 0.000 2.218 186 G HA2 -0.201 3.798 3.960 0.065 0.000 0.216 186 G HA3 -0.201 3.798 3.960 0.065 0.000 0.216 186 G C 0.374 175.276 174.900 0.003 0.000 0.994 186 G CA -0.477 44.623 45.100 0.001 0.000 0.637 186 G HN 0.504 nan 8.290 nan 0.000 0.505 187 G N 0.102 108.906 108.800 0.007 0.000 2.483 187 G HA2 0.456 4.455 3.960 0.065 0.000 0.248 187 G HA3 0.456 4.455 3.960 0.065 0.000 0.248 187 G C -0.484 174.418 174.900 0.003 0.000 1.248 187 G CA 0.630 45.737 45.100 0.012 0.000 0.838 187 G HN 0.397 nan 8.290 nan 0.000 0.566 188 D N 1.697 122.100 120.400 0.005 0.000 2.198 188 D HA 0.380 5.059 4.640 0.065 0.000 0.245 188 D C -1.312 174.983 176.300 -0.009 0.000 1.079 188 D CA -1.720 52.277 54.000 -0.005 0.000 0.854 188 D CB 2.084 42.881 40.800 -0.005 0.000 1.148 188 D HN 0.025 nan 8.370 nan 0.000 0.456 189 P HA -0.075 nan 4.420 nan 0.000 0.213 189 P C 1.317 178.598 177.300 -0.031 0.000 1.170 189 P CA 1.399 64.486 63.100 -0.022 0.000 0.902 189 P CB 0.056 31.740 31.700 -0.027 0.000 0.789 190 G N -0.026 108.752 108.800 -0.037 0.000 2.446 190 G HA2 -0.254 3.745 3.960 0.065 0.000 0.217 190 G HA3 -0.254 3.745 3.960 0.065 0.000 0.217 190 G C 1.504 176.358 174.900 -0.077 0.000 1.168 190 G CA 0.742 45.811 45.100 -0.052 0.000 0.771 190 G HN 0.198 nan 8.290 nan 0.000 0.551 191 E N 0.454 120.618 120.200 -0.059 0.000 2.110 191 E HA -0.091 4.299 4.350 0.065 0.000 0.193 191 E C 2.769 179.321 176.600 -0.080 0.000 0.988 191 E CA 1.380 57.737 56.400 -0.072 0.000 0.804 191 E CB -0.807 28.886 29.700 -0.012 0.000 0.745 191 E HN 0.365 nan 8.360 nan 0.000 0.458 192 T N 1.664 116.205 114.554 -0.022 0.000 2.821 192 T HA -0.043 4.346 4.350 0.065 0.000 0.267 192 T C 1.919 176.600 174.700 -0.032 0.000 1.046 192 T CA 0.574 62.689 62.100 0.024 0.000 1.139 192 T CB -0.117 68.769 68.868 0.028 0.000 0.871 192 T HN 0.109 nan 8.240 nan 0.000 0.454 193 L N 0.606 121.781 121.223 -0.080 0.000 2.622 193 L HA 0.088 4.467 4.340 0.065 0.000 0.233 193 L C 2.523 179.281 176.870 -0.187 0.000 1.156 193 L CA 0.494 55.277 54.840 -0.096 0.000 0.866 193 L CB -0.361 41.657 42.059 -0.069 0.000 0.980 193 L HN 0.176 nan 8.230 nan 0.000 0.448 194 R N -0.747 119.530 120.500 -0.372 0.000 2.148 194 R HA -0.062 4.317 4.340 0.065 0.000 0.223 194 R C 1.410 177.282 176.300 -0.712 0.000 1.088 194 R CA 1.253 56.961 56.100 -0.654 0.000 0.985 194 R CB 0.048 29.683 30.300 -1.108 0.000 0.880 194 R HN 0.282 nan 8.270 nan 0.000 0.451 195 F N -0.874 119.062 119.950 -0.023 0.000 2.619 195 F HA 0.370 4.939 4.527 0.070 0.000 0.281 195 F C 0.902 176.674 175.800 -0.046 0.000 1.065 195 F CA -0.685 57.297 58.000 -0.030 0.000 1.304 195 F CB -0.257 38.725 39.000 -0.029 0.000 1.059 195 F HN -0.187 nan 8.300 nan 0.000 0.648 196 A N 0.673 123.551 122.820 0.097 0.000 2.316 196 A HA 0.277 4.636 4.320 0.065 0.000 0.284 196 A C 0.884 178.426 177.584 -0.069 0.000 1.115 196 A CA -0.318 51.718 52.037 -0.001 0.000 0.812 196 A CB 0.186 19.186 19.000 -0.001 0.000 1.064 196 A HN 0.249 nan 8.150 nan 0.000 0.489 197 D N 0.500 120.793 120.400 -0.179 0.000 2.183 197 D HA 0.161 4.840 4.640 0.065 0.000 0.203 197 D C 0.688 176.921 176.300 -0.113 0.000 0.969 197 D CA 1.884 55.779 54.000 -0.175 0.000 0.842 197 D CB 0.257 40.804 40.800 -0.422 0.000 0.957 197 D HN 0.677 nan 8.370 nan 0.000 0.484 198 A N 0.458 123.183 122.820 -0.158 0.000 2.549 198 A HA 0.578 4.937 4.320 0.065 0.000 0.297 198 A C -0.737 176.825 177.584 -0.037 0.000 1.061 198 A CA -0.793 51.216 52.037 -0.046 0.000 0.690 198 A CB 1.261 20.276 19.000 0.026 0.000 1.287 198 A HN 0.107 nan 8.150 nan 0.000 0.402 199 I N -0.663 119.902 120.570 -0.008 0.000 2.498 199 I HA 0.722 4.931 4.170 0.065 0.000 0.301 199 I C -0.760 175.359 176.117 0.003 0.000 0.984 199 I CA -0.776 60.522 61.300 -0.004 0.000 1.204 199 I CB 1.426 39.424 38.000 -0.004 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.414 125.985 120.570 0.002 0.000 2.336 200 I HA 0.457 4.667 4.170 0.065 0.000 0.292 200 I C -0.667 175.453 176.117 0.005 0.000 0.991 200 I CA -0.798 60.504 61.300 0.003 0.000 1.227 200 I CB 1.877 39.876 38.000 -0.003 0.000 1.366 200 I HN 0.353 nan 8.210 nan 0.000 0.466 201 V N 5.541 125.460 119.914 0.009 0.000 2.577 201 V HA 0.559 4.718 4.120 0.065 0.000 0.303 201 V C 0.453 176.555 176.094 0.014 0.000 1.042 201 V CA -0.307 61.990 62.300 -0.004 0.000 0.872 201 V CB 1.421 33.233 31.823 -0.019 0.000 0.998 201 V HN 0.963 nan 8.190 nan 0.000 0.423 202 G N 3.053 111.841 108.800 -0.019 0.000 2.508 202 G HA2 0.127 4.126 3.960 0.065 0.000 0.217 202 G HA3 0.127 4.126 3.960 0.065 0.000 0.217 202 G C 1.074 175.686 174.900 -0.479 0.000 2.004 202 G CA -0.127 44.973 45.100 0.000 0.000 0.750 202 G HN 0.538 nan 8.290 nan 0.000 0.730 203 R N 0.591 120.636 120.500 -0.759 0.000 2.119 203 R HA -0.092 4.287 4.340 0.065 0.000 0.246 203 R C 2.836 178.841 176.300 -0.491 0.000 1.146 203 R CA 1.700 57.232 56.100 -0.947 0.000 0.962 203 R CB -0.422 29.587 30.300 -0.486 0.000 0.863 203 R HN 0.303 nan 8.270 nan 0.000 0.442 204 S N 0.255 115.790 115.700 -0.275 0.000 2.419 204 S HA -0.102 4.407 4.470 0.065 0.000 0.235 204 S C 1.779 176.297 174.600 -0.137 0.000 1.019 204 S CA 1.039 59.142 58.200 -0.162 0.000 0.982 204 S CB -0.067 63.069 63.200 -0.107 0.000 0.789 204 S HN 0.262 nan 8.310 nan 0.000 0.490 205 I N -0.252 120.229 120.570 -0.148 0.000 2.900 205 I HA -0.013 4.196 4.170 0.065 0.000 0.251 205 I C 2.082 178.199 176.117 -0.001 0.000 1.102 205 I CA 0.530 61.795 61.300 -0.059 0.000 1.457 205 I CB -0.345 37.651 38.000 -0.007 0.000 1.285 205 I HN 0.365 nan 8.210 nan 0.000 0.459 206 Y N 0.898 121.199 120.300 0.001 0.000 2.571 206 Y HA 0.127 4.716 4.550 0.064 0.000 0.294 206 Y C 1.642 177.548 175.900 0.010 0.000 1.141 206 Y CA 0.743 58.848 58.100 0.009 0.000 1.308 206 Y CB -0.869 37.603 38.460 0.020 0.000 1.002 206 Y HN 0.065 nan 8.280 nan 0.000 0.551 207 L N 0.450 121.666 121.223 -0.011 0.000 2.640 207 L HA 0.466 4.845 4.340 0.065 0.000 0.230 207 L C 1.267 178.141 176.870 0.007 0.000 1.123 207 L CA -0.167 54.691 54.840 0.031 0.000 0.900 207 L CB -0.228 41.793 42.059 -0.063 0.000 1.146 207 L HN 0.264 nan 8.230 nan 0.000 0.484 208 A N 0.000 122.815 122.820 -0.008 0.000 2.386 208 A HA 0.050 4.409 4.320 0.065 0.000 0.248 208 A C 0.742 178.334 177.584 0.012 0.000 1.082 208 A CA -0.274 51.758 52.037 -0.009 0.000 0.789 208 A CB 0.292 19.278 19.000 -0.023 0.000 1.025 208 A HN 0.138 nan 8.150 nan 0.000 0.490 209 D N 0.154 120.558 120.400 0.006 0.000 2.178 209 D HA -0.087 4.592 4.640 0.065 0.000 0.201 209 D C 0.184 176.493 176.300 0.015 0.000 0.980 209 D CA 1.562 55.570 54.000 0.013 0.000 0.842 209 D CB 0.109 40.913 40.800 0.007 0.000 0.948 209 D HN 0.504 nan 8.370 nan 0.000 0.472 210 N N -0.543 118.162 118.700 0.009 0.000 2.716 210 N HA 0.150 4.929 4.740 0.065 0.000 0.253 210 N C -2.253 173.261 175.510 0.006 0.000 1.170 210 N CA -1.806 51.251 53.050 0.012 0.000 0.807 210 N CB 1.795 40.287 38.487 0.008 0.000 1.183 210 N HN -0.269 nan 8.380 nan 0.000 0.524 211 P HA -0.117 nan 4.420 nan 0.000 0.216 211 P C 1.009 178.311 177.300 0.004 0.000 1.153 211 P CA 1.405 64.515 63.100 0.018 0.000 0.858 211 P CB 0.377 32.103 31.700 0.044 0.000 0.789 212 A N -0.084 122.757 122.820 0.036 0.000 1.902 212 A HA -0.140 4.220 4.320 0.065 0.000 0.217 212 A C 2.333 179.881 177.584 -0.061 0.000 1.181 212 A CA 2.190 54.274 52.037 0.078 0.000 0.623 212 A CB -1.620 17.485 19.000 0.175 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.270 122.528 122.820 -0.037 0.000 1.933 213 A HA 0.179 4.539 4.320 0.065 0.000 0.218 213 A C 2.480 179.991 177.584 -0.121 0.000 1.175 213 A CA 2.028 54.021 52.037 -0.074 0.000 0.628 213 A CB -0.927 18.055 19.000 -0.031 0.000 0.814 213 A HN 1.026 nan 8.150 nan 0.000 0.444 214 A N -0.101 122.661 122.820 -0.097 0.000 1.873 214 A HA 0.186 4.545 4.320 0.065 0.000 0.215 214 A C 2.515 180.010 177.584 -0.147 0.000 1.186 214 A CA 2.028 54.006 52.037 -0.099 0.000 0.616 214 A CB -1.026 17.933 19.000 -0.068 0.000 0.823 214 A HN 1.019 nan 8.150 nan 0.000 0.442 215 A N -0.097 122.609 122.820 -0.190 0.000 1.902 215 A HA 0.162 4.521 4.320 0.065 0.000 0.217 215 A C 2.518 179.843 177.584 -0.430 0.000 1.181 215 A CA 2.127 54.011 52.037 -0.254 0.000 0.623 215 A CB -1.068 17.799 19.000 -0.222 0.000 0.818 215 A HN 1.071 nan 8.150 nan 0.000 0.443 216 A N -0.462 121.961 122.820 -0.662 0.000 1.908 216 A HA 0.089 4.448 4.320 0.065 0.000 0.218 216 A C 2.413 179.831 177.584 -0.277 0.000 1.181 216 A CA 2.009 53.660 52.037 -0.643 0.000 0.627 216 A CB -1.403 17.277 19.000 -0.532 0.000 0.818 216 A HN 0.746 nan 8.150 nan 0.000 0.445 217 G N -0.074 108.607 108.800 -0.199 0.000 2.418 217 G HA2 -0.181 3.818 3.960 0.065 0.000 0.217 217 G HA3 -0.181 3.818 3.960 0.065 0.000 0.217 217 G C 1.525 176.365 174.900 -0.100 0.000 1.158 217 G CA 1.113 46.143 45.100 -0.117 0.000 0.771 217 G HN 0.485 nan 8.290 nan 0.000 0.545 218 I N 0.491 120.993 120.570 -0.112 0.000 2.226 218 I HA -0.117 4.092 4.170 0.065 0.000 0.245 218 I C 2.621 178.696 176.117 -0.071 0.000 1.100 218 I CA 0.798 62.050 61.300 -0.081 0.000 1.374 218 I CB -0.160 37.794 38.000 -0.077 0.000 1.057 218 I HN 0.141 nan 8.210 nan 0.000 0.413 219 I N 0.498 121.013 120.570 -0.092 0.000 2.286 219 I HA -0.265 3.944 4.170 0.065 0.000 0.248 219 I C 2.556 178.650 176.117 -0.038 0.000 1.115 219 I CA 1.163 62.430 61.300 -0.055 0.000 1.392 219 I CB -0.290 37.678 38.000 -0.052 0.000 1.065 219 I HN 0.231 nan 8.210 nan 0.000 0.418 220 E N 1.305 121.473 120.200 -0.053 0.000 2.110 220 E HA -0.209 4.181 4.350 0.065 0.000 0.193 220 E C 2.186 178.769 176.600 -0.028 0.000 0.988 220 E CA 1.773 58.153 56.400 -0.033 0.000 0.804 220 E CB -0.176 29.500 29.700 -0.039 0.000 0.745 220 E HN 0.470 nan 8.360 nan 0.000 0.458 221 S N -0.012 115.667 115.700 -0.035 0.000 2.481 221 S HA -0.099 4.410 4.470 0.065 0.000 0.231 221 S C 1.674 176.258 174.600 -0.027 0.000 0.996 221 S CA 0.810 58.992 58.200 -0.031 0.000 0.942 221 S CB -0.624 62.556 63.200 -0.034 0.000 0.768 221 S HN 0.526 nan 8.310 nan 0.000 0.520 222 I N -2.852 117.703 120.570 -0.025 0.000 3.947 222 I HA 0.475 4.684 4.170 0.065 0.000 0.327 222 I C 1.407 177.515 176.117 -0.014 0.000 1.519 222 I CA -0.637 60.649 61.300 -0.022 0.000 1.122 222 I CB 0.185 38.172 38.000 -0.023 0.000 1.146 222 I HN 0.004 nan 8.210 nan 0.000 0.442 223 K N 1.865 122.259 120.400 -0.010 0.000 2.074 223 K HA -0.219 4.141 4.320 0.065 0.000 0.209 223 K C 1.052 177.651 176.600 -0.001 0.000 1.048 223 K CA 2.432 58.718 56.287 -0.001 0.000 0.926 223 K CB 0.007 32.507 32.500 0.000 0.000 0.713 223 K HN 0.378 nan 8.250 nan 0.000 0.444 224 D N 0.435 120.830 120.400 -0.008 0.000 2.371 224 D HA 0.002 4.681 4.640 0.065 0.000 0.221 224 D C 0.627 176.920 176.300 -0.011 0.000 0.986 224 D CA 0.629 54.623 54.000 -0.009 0.000 0.899 224 D CB 0.080 40.872 40.800 -0.013 0.000 0.902 224 D HN 0.219 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.215 121.223 -0.013 0.000 2.949 225 L HA 0.000 4.379 4.340 0.065 0.000 0.249 225 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 225 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502