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 3g1x_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAG FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.157 176.094 0.104 0.000 1.182 11 V CA 0.000 62.380 62.300 0.133 0.000 1.235 11 V CB 0.000 31.966 31.823 0.238 0.000 1.184 12 M N 5.266 124.913 119.600 0.079 0.000 2.284 12 M HA 0.186 4.677 4.480 0.017 0.000 0.351 12 M C 1.070 177.417 176.300 0.079 0.000 1.443 12 M CA 0.976 56.317 55.300 0.069 0.000 1.031 12 M CB -0.174 32.461 32.600 0.058 0.000 1.893 12 M HN 0.852 nan 8.290 nan 0.000 0.456 13 N N 3.524 122.269 118.700 0.074 0.000 2.713 13 N HA -0.240 4.510 4.740 0.017 0.000 0.251 13 N C -0.477 175.073 175.510 0.066 0.000 1.117 13 N CA 1.454 54.548 53.050 0.072 0.000 0.770 13 N CB -1.043 37.499 38.487 0.091 0.000 1.137 13 N HN 0.878 nan 8.380 nan 0.000 0.566 14 R N -2.470 118.079 120.500 0.082 0.000 3.741 14 R HA -0.219 4.132 4.340 0.017 0.000 0.292 14 R C -0.287 176.052 176.300 0.064 0.000 1.176 14 R CA 1.021 57.173 56.100 0.087 0.000 0.794 14 R CB -1.579 28.760 30.300 0.065 0.000 1.213 14 R HN 0.307 nan 8.270 nan 0.000 0.494 15 L N 0.886 122.148 121.223 0.065 0.000 2.343 15 L HA 0.528 4.878 4.340 0.017 0.000 0.278 15 L C -0.490 176.408 176.870 0.048 0.000 0.996 15 L CA -0.580 54.287 54.840 0.045 0.000 0.831 15 L CB 1.526 43.607 42.059 0.036 0.000 1.232 15 L HN 0.083 nan 8.230 nan 0.000 0.413 16 I N 5.534 126.122 120.570 0.031 0.000 2.339 16 I HA 0.299 4.479 4.170 0.017 0.000 0.290 16 I C -0.646 175.477 176.117 0.011 0.000 0.994 16 I CA -0.851 60.461 61.300 0.019 0.000 1.191 16 I CB 1.778 39.776 38.000 -0.003 0.000 1.343 16 I HN 0.486 nan 8.210 nan 0.000 0.458 17 L N 7.240 128.474 121.223 0.018 0.000 2.319 17 L HA 0.519 4.869 4.340 0.017 0.000 0.280 17 L C 0.281 177.169 176.870 0.029 0.000 1.099 17 L CA 0.154 55.015 54.840 0.036 0.000 0.828 17 L CB 0.952 43.038 42.059 0.045 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.274 129.133 122.820 0.065 0.000 2.506 18 A HA 0.449 4.779 4.320 0.017 0.000 0.320 18 A C -0.029 177.624 177.584 0.115 0.000 1.424 18 A CA -0.527 51.545 52.037 0.059 0.000 1.044 18 A CB -0.266 18.779 19.000 0.077 0.000 1.140 18 A HN 0.749 nan 8.150 nan 0.000 0.538 19 M N 3.068 122.663 119.600 -0.009 0.000 2.725 19 M HA 0.230 4.720 4.480 0.017 0.000 0.322 19 M C -0.632 175.544 176.300 -0.207 0.000 1.393 19 M CA -0.764 54.478 55.300 -0.096 0.000 1.452 19 M CB -0.490 32.077 32.600 -0.055 0.000 1.242 19 M HN 0.504 nan 8.290 nan 0.000 0.487 20 D N 3.652 123.833 120.400 -0.365 0.000 2.388 20 D HA 0.165 4.815 4.640 0.017 0.000 0.221 20 D C 0.158 176.213 176.300 -0.408 0.000 1.133 20 D CA 0.147 53.976 54.000 -0.284 0.000 0.831 20 D CB 0.173 40.947 40.800 -0.043 0.000 0.962 20 D HN 0.478 nan 8.370 nan 0.000 0.502 21 L N 0.231 121.119 121.223 -0.559 0.000 2.473 21 L HA 0.199 4.549 4.340 0.017 0.000 0.268 21 L C 1.543 178.328 176.870 -0.141 0.000 1.215 21 L CA 0.074 54.706 54.840 -0.346 0.000 0.823 21 L CB 0.725 42.620 42.059 -0.275 0.000 1.099 21 L HN -0.205 nan 8.230 nan 0.000 0.483 22 M N 1.691 121.250 119.600 -0.068 0.000 2.475 22 M HA 0.150 4.640 4.480 0.017 0.000 0.283 22 M C -0.652 175.649 176.300 0.002 0.000 1.165 22 M CA -0.108 55.178 55.300 -0.024 0.000 0.976 22 M CB -0.148 32.444 32.600 -0.013 0.000 1.428 22 M HN 0.651 nan 8.290 nan 0.000 0.495 23 N N -0.839 117.868 118.700 0.011 0.000 2.235 23 N HA 0.327 5.077 4.740 0.017 0.000 0.293 23 N C 0.429 175.970 175.510 0.052 0.000 1.083 23 N CA -1.052 52.015 53.050 0.029 0.000 0.801 23 N CB 1.084 39.584 38.487 0.022 0.000 1.559 23 N HN 0.067 nan 8.380 nan 0.000 0.472 24 R N 0.951 121.491 120.500 0.066 0.000 2.083 24 R HA -0.153 4.197 4.340 0.017 0.000 0.237 24 R C 0.162 176.506 176.300 0.074 0.000 1.137 24 R CA 1.569 57.726 56.100 0.095 0.000 0.951 24 R CB -0.704 29.646 30.300 0.083 0.000 0.851 24 R HN 0.499 nan 8.270 nan 0.000 0.434 25 D N 1.004 121.431 120.400 0.046 0.000 2.092 25 D HA -0.153 4.497 4.640 0.017 0.000 0.193 25 D C 1.558 177.883 176.300 0.042 0.000 0.994 25 D CA 1.596 55.617 54.000 0.034 0.000 0.828 25 D CB -0.478 40.337 40.800 0.025 0.000 0.963 25 D HN 0.293 nan 8.370 nan 0.000 0.450 26 D N 0.305 120.730 120.400 0.042 0.000 2.117 26 D HA -0.073 4.577 4.640 0.017 0.000 0.197 26 D C 2.024 178.356 176.300 0.054 0.000 0.987 26 D CA 1.326 55.350 54.000 0.041 0.000 0.829 26 D CB -0.414 40.404 40.800 0.029 0.000 0.961 26 D HN 0.149 nan 8.370 nan 0.000 0.460 27 A N 0.679 123.545 122.820 0.076 0.000 1.877 27 A HA -0.131 4.200 4.320 0.017 0.000 0.216 27 A C 2.388 180.071 177.584 0.164 0.000 1.186 27 A CA 1.035 53.160 52.037 0.147 0.000 0.620 27 A CB -0.817 18.332 19.000 0.248 0.000 0.822 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 L N -1.240 120.040 121.223 0.095 0.000 2.093 28 L HA -0.133 4.217 4.340 0.017 0.000 0.208 28 L C 2.820 179.742 176.870 0.088 0.000 1.085 28 L CA 1.444 56.300 54.840 0.025 0.000 0.755 28 L CB -0.492 41.547 42.059 -0.033 0.000 0.904 28 L HN 0.449 nan 8.230 nan 0.000 0.435 29 R N 0.291 120.828 120.500 0.061 0.000 2.070 29 R HA -0.148 4.202 4.340 0.017 0.000 0.233 29 R C 2.188 178.518 176.300 0.050 0.000 1.137 29 R CA 1.786 57.919 56.100 0.056 0.000 0.945 29 R CB -0.279 30.048 30.300 0.044 0.000 0.845 29 R HN 0.170 nan 8.270 nan 0.000 0.430 30 V N 0.642 120.585 119.914 0.049 0.000 2.343 30 V HA -0.212 3.919 4.120 0.017 0.000 0.247 30 V C 2.309 178.406 176.094 0.004 0.000 1.051 30 V CA 2.277 64.606 62.300 0.049 0.000 1.036 30 V CB -0.618 31.254 31.823 0.082 0.000 0.654 30 V HN 0.471 nan 8.190 nan 0.000 0.451 31 T N 0.361 114.883 114.554 -0.055 0.000 2.788 31 T HA -0.118 4.243 4.350 0.017 0.000 0.268 31 T C 1.912 176.387 174.700 -0.376 0.000 1.044 31 T CA 1.506 63.446 62.100 -0.267 0.000 1.139 31 T CB -0.610 67.965 68.868 -0.487 0.000 0.867 31 T HN 0.623 nan 8.240 nan 0.000 0.454 32 G N 1.218 109.926 108.800 -0.153 0.000 2.422 32 G HA2 -0.180 3.790 3.960 0.017 0.000 0.218 32 G HA3 -0.180 3.790 3.960 0.017 0.000 0.218 32 G C 1.419 176.326 174.900 0.012 0.000 1.146 32 G CA 0.542 45.666 45.100 0.040 0.000 0.769 32 G HN 0.513 nan 8.290 nan 0.000 0.547 33 E N -0.262 119.950 120.200 0.019 0.000 2.204 33 E HA -0.066 4.295 4.350 0.017 0.000 0.195 33 E C 2.273 178.922 176.600 0.081 0.000 0.990 33 E CA 1.231 57.660 56.400 0.049 0.000 0.821 33 E CB 0.027 29.761 29.700 0.057 0.000 0.750 33 E HN 0.515 nan 8.360 nan 0.000 0.477 34 V N -1.048 118.903 119.914 0.061 0.000 3.276 34 V HA 0.170 4.301 4.120 0.017 0.000 0.319 34 V C 1.681 177.817 176.094 0.071 0.000 1.427 34 V CA -0.128 62.273 62.300 0.169 0.000 1.102 34 V CB -0.022 31.891 31.823 0.150 0.000 1.020 34 V HN 0.120 nan 8.190 nan 0.000 0.456 35 R N 2.433 122.898 120.500 -0.058 0.000 2.159 35 R HA -0.177 4.173 4.340 0.017 0.000 0.237 35 R C 1.785 178.031 176.300 -0.089 0.000 1.131 35 R CA 1.949 57.990 56.100 -0.098 0.000 0.982 35 R CB -0.649 29.611 30.300 -0.067 0.000 0.868 35 R HN 0.778 nan 8.270 nan 0.000 0.453 36 E N 0.270 120.351 120.200 -0.198 0.000 2.347 36 E HA -0.174 4.186 4.350 0.017 0.000 0.196 36 E C 0.690 177.054 176.600 -0.394 0.000 1.008 36 E CA 0.839 57.034 56.400 -0.341 0.000 0.852 36 E CB -0.219 29.170 29.700 -0.518 0.000 0.783 36 E HN 0.633 nan 8.360 nan 0.000 0.505 37 Y N 1.282 121.578 120.300 -0.007 0.000 2.458 37 Y HA 0.316 4.878 4.550 0.020 0.000 0.254 37 Y C 1.217 177.117 175.900 -0.000 0.000 1.120 37 Y CA -0.597 57.501 58.100 -0.002 0.000 1.282 37 Y CB 0.474 38.931 38.460 -0.005 0.000 1.109 37 Y HN 0.099 nan 8.280 nan 0.000 0.526 38 I N -2.809 117.825 120.570 0.106 0.000 3.174 38 I HA 0.496 4.676 4.170 0.017 0.000 0.313 38 I C -0.492 175.650 176.117 0.041 0.000 1.155 38 I CA -0.896 60.447 61.300 0.071 0.000 0.977 38 I CB 2.666 40.701 38.000 0.058 0.000 1.248 38 I HN -0.102 nan 8.210 nan 0.000 0.453 39 D N 0.616 121.046 120.400 0.049 0.000 2.530 39 D HA 0.149 4.799 4.640 0.017 0.000 0.253 39 D C -0.517 175.820 176.300 0.061 0.000 1.338 39 D CA 0.076 54.108 54.000 0.054 0.000 0.806 39 D CB 0.752 41.582 40.800 0.050 0.000 1.160 39 D HN 0.600 nan 8.370 nan 0.000 0.514 40 T N 0.361 114.948 114.554 0.055 0.000 2.991 40 T HA 0.524 4.884 4.350 0.017 0.000 0.303 40 T C -0.889 173.828 174.700 0.029 0.000 1.015 40 T CA -0.498 61.631 62.100 0.049 0.000 1.007 40 T CB 2.436 71.340 68.868 0.061 0.000 1.034 40 T HN -0.092 nan 8.240 nan 0.000 0.446 41 V N 3.171 123.095 119.914 0.017 0.000 2.588 41 V HA 0.540 4.670 4.120 0.017 0.000 0.304 41 V C -0.138 175.902 176.094 -0.089 0.000 1.042 41 V CA -1.013 61.280 62.300 -0.012 0.000 0.877 41 V CB 2.146 33.997 31.823 0.047 0.000 0.996 41 V HN 0.748 nan 8.190 nan 0.000 0.425 42 K N 4.881 125.214 120.400 -0.111 0.000 2.253 42 K HA 0.630 4.961 4.320 0.017 0.000 0.277 42 K C -1.159 175.327 176.600 -0.189 0.000 1.053 42 K CA -0.419 55.768 56.287 -0.167 0.000 0.892 42 K CB 0.809 33.218 32.500 -0.152 0.000 1.102 42 K HN 0.631 nan 8.250 nan 0.000 0.469 43 I N 3.633 124.055 120.570 -0.247 0.000 2.377 43 I HA 0.355 4.535 4.170 0.017 0.000 0.293 43 I C 0.604 176.634 176.117 -0.143 0.000 0.987 43 I CA -0.624 60.529 61.300 -0.247 0.000 1.185 43 I CB 1.924 39.719 38.000 -0.341 0.000 1.341 43 I HN 0.778 nan 8.210 nan 0.000 0.455 44 G N 3.539 112.303 108.800 -0.061 0.000 3.075 44 G HA2 0.302 4.272 3.960 0.017 0.000 0.253 44 G HA3 0.302 4.272 3.960 0.017 0.000 0.253 44 G C 0.139 175.058 174.900 0.032 0.000 1.353 44 G CA -0.257 44.846 45.100 0.005 0.000 1.051 44 G HN 0.585 nan 8.290 nan 0.000 0.553 45 Y N 0.395 120.713 120.300 0.030 0.000 2.293 45 Y HA -0.052 4.510 4.550 0.020 0.000 0.291 45 Y C 0.046 175.904 175.900 -0.070 0.000 1.137 45 Y CA 0.973 59.005 58.100 -0.113 0.000 1.202 45 Y CB -0.543 37.809 38.460 -0.180 0.000 0.990 45 Y HN 0.311 nan 8.280 nan 0.000 0.537 46 P HA -0.223 nan 4.420 nan 0.000 0.216 46 P C 1.554 178.865 177.300 0.019 0.000 1.153 46 P CA 1.317 64.441 63.100 0.040 0.000 0.858 46 P CB 0.030 31.738 31.700 0.013 0.000 0.789 47 L N -1.124 120.103 121.223 0.006 0.000 2.127 47 L HA -0.031 4.319 4.340 0.017 0.000 0.203 47 L C 2.170 179.058 176.870 0.031 0.000 1.080 47 L CA 1.586 56.426 54.840 -0.001 0.000 0.768 47 L CB -1.091 40.940 42.059 -0.047 0.000 0.924 47 L HN -0.219 nan 8.230 nan 0.000 0.444 48 V N -0.118 119.831 119.914 0.059 0.000 2.343 48 V HA -0.276 3.855 4.120 0.017 0.000 0.247 48 V C 2.493 178.621 176.094 0.056 0.000 1.051 48 V CA 1.914 64.264 62.300 0.085 0.000 1.036 48 V CB -0.469 31.447 31.823 0.156 0.000 0.654 48 V HN 0.410 nan 8.190 nan 0.000 0.451 49 L N -0.683 120.567 121.223 0.045 0.000 2.217 49 L HA -0.074 4.277 4.340 0.017 0.000 0.211 49 L C 2.440 179.307 176.870 -0.005 0.000 1.107 49 L CA 1.154 55.988 54.840 -0.010 0.000 0.783 49 L CB -0.460 41.568 42.059 -0.051 0.000 0.919 49 L HN 0.293 nan 8.230 nan 0.000 0.442 50 S N -0.831 114.875 115.700 0.010 0.000 2.406 50 S HA -0.025 4.455 4.470 0.017 0.000 0.224 50 S C 1.588 176.199 174.600 0.018 0.000 1.030 50 S CA 0.762 58.968 58.200 0.009 0.000 0.958 50 S CB 0.151 63.357 63.200 0.010 0.000 0.811 50 S HN 0.373 nan 8.310 nan 0.000 0.489 51 E N 0.098 120.317 120.200 0.031 0.000 2.539 51 E HA 0.339 4.699 4.350 0.017 0.000 0.215 51 E C 0.760 177.387 176.600 0.045 0.000 0.965 51 E CA 0.261 56.686 56.400 0.042 0.000 1.019 51 E CB 0.999 30.736 29.700 0.062 0.000 1.059 51 E HN 0.401 nan 8.360 nan 0.000 0.496 52 G N 1.700 110.525 108.800 0.042 0.000 2.675 52 G HA2 -0.198 3.772 3.960 0.017 0.000 0.686 52 G HA3 -0.198 3.772 3.960 0.017 0.000 0.686 52 G C 0.541 175.480 174.900 0.066 0.000 1.215 52 G CA -0.226 44.901 45.100 0.045 0.000 0.777 52 G HN -0.078 nan 8.290 nan 0.000 0.638 53 M N 0.402 120.045 119.600 0.072 0.000 2.446 53 M HA -0.034 4.456 4.480 0.017 0.000 0.263 53 M C 1.795 178.146 176.300 0.086 0.000 1.066 53 M CA 1.495 56.853 55.300 0.098 0.000 1.087 53 M CB -0.856 31.807 32.600 0.104 0.000 1.406 53 M HN 0.607 nan 8.290 nan 0.000 0.459 54 D N 0.348 120.792 120.400 0.073 0.000 2.309 54 D HA -0.103 4.547 4.640 0.017 0.000 0.212 54 D C 1.752 178.110 176.300 0.096 0.000 0.968 54 D CA 0.557 54.601 54.000 0.073 0.000 0.882 54 D CB -0.234 40.600 40.800 0.057 0.000 0.918 54 D HN 0.282 nan 8.370 nan 0.000 0.503 55 I N 0.630 121.266 120.570 0.110 0.000 2.454 55 I HA -0.195 3.985 4.170 0.017 0.000 0.254 55 I C 1.922 178.163 176.117 0.208 0.000 1.156 55 I CA 0.812 62.216 61.300 0.174 0.000 1.433 55 I CB -0.039 38.050 38.000 0.149 0.000 1.082 55 I HN -0.045 nan 8.210 nan 0.000 0.432 56 I N 0.221 120.854 120.570 0.105 0.000 2.179 56 I HA -0.302 3.878 4.170 0.017 0.000 0.242 56 I C 2.569 178.774 176.117 0.147 0.000 1.088 56 I CA 1.396 62.741 61.300 0.076 0.000 1.357 56 I CB -0.683 37.336 38.000 0.032 0.000 1.051 56 I HN 0.256 nan 8.210 nan 0.000 0.409 57 A N 0.180 123.070 122.820 0.117 0.000 1.972 57 A HA -0.189 4.141 4.320 0.017 0.000 0.219 57 A C 2.211 179.856 177.584 0.103 0.000 1.169 57 A CA 1.413 53.508 52.037 0.097 0.000 0.635 57 A CB -0.391 18.649 19.000 0.067 0.000 0.810 57 A HN 0.336 nan 8.150 nan 0.000 0.446 58 E N -0.574 119.706 120.200 0.133 0.000 2.051 58 E HA -0.165 4.196 4.350 0.017 0.000 0.192 58 E C 1.701 178.334 176.600 0.055 0.000 0.991 58 E CA 1.030 57.477 56.400 0.078 0.000 0.799 58 E CB -0.499 29.265 29.700 0.107 0.000 0.748 58 E HN 0.659 nan 8.360 nan 0.000 0.449 59 F N 1.305 121.276 119.950 0.035 0.000 2.102 59 F HA -0.126 4.411 4.527 0.017 0.000 0.298 59 F C 2.557 178.424 175.800 0.111 0.000 1.105 59 F CA 1.252 59.344 58.000 0.153 0.000 1.239 59 F CB -0.281 38.864 39.000 0.241 0.000 0.991 59 F HN -0.053 nan 8.300 nan 0.000 0.474 60 R N 0.028 120.682 120.500 0.256 0.000 2.081 60 R HA -0.189 4.161 4.340 0.017 0.000 0.235 60 R C 2.229 178.561 176.300 0.053 0.000 1.131 60 R CA 1.647 57.838 56.100 0.151 0.000 0.960 60 R CB -0.429 29.937 30.300 0.111 0.000 0.856 60 R HN 0.245 nan 8.270 nan 0.000 0.436 61 K N 0.953 121.349 120.400 -0.007 0.000 2.103 61 K HA -0.096 4.234 4.320 0.017 0.000 0.204 61 K C 2.036 178.539 176.600 -0.162 0.000 1.052 61 K CA 1.088 57.337 56.287 -0.063 0.000 0.945 61 K CB 0.160 32.625 32.500 -0.058 0.000 0.722 61 K HN 0.057 nan 8.250 nan 0.000 0.443 62 R N -1.001 119.296 120.500 -0.340 0.000 2.119 62 R HA 0.004 4.354 4.340 0.017 0.000 0.222 62 R C 1.413 177.304 176.300 -0.680 0.000 1.088 62 R CA 1.228 56.944 56.100 -0.640 0.000 0.984 62 R CB 0.081 29.731 30.300 -1.085 0.000 0.884 62 R HN 0.218 nan 8.270 nan 0.000 0.447 63 F N -1.516 118.407 119.950 -0.044 0.000 2.746 63 F HA 0.337 4.877 4.527 0.022 0.000 0.313 63 F C 1.294 177.098 175.800 0.007 0.000 1.095 63 F CA -0.011 57.975 58.000 -0.023 0.000 1.224 63 F CB 0.885 39.876 39.000 -0.016 0.000 1.060 63 F HN 0.058 nan 8.300 nan 0.000 0.584 64 G N 1.867 110.750 108.800 0.139 0.000 2.283 64 G HA2 -0.336 3.635 3.960 0.017 0.000 0.280 64 G HA3 -0.336 3.635 3.960 0.017 0.000 0.280 64 G C 0.244 175.220 174.900 0.126 0.000 1.029 64 G CA 0.211 45.371 45.100 0.101 0.000 0.840 64 G HN 0.564 nan 8.290 nan 0.000 0.505 65 C N -1.557 117.854 119.300 0.185 0.000 2.335 65 C HA 0.899 5.369 4.460 0.017 0.000 0.363 65 C C 0.984 176.048 174.990 0.122 0.000 1.198 65 C CA -1.670 57.442 59.018 0.157 0.000 2.279 65 C CB 1.371 29.231 27.740 0.200 0.000 2.334 65 C HN 0.771 nan 8.230 nan 0.000 0.559 66 R N 1.303 121.855 120.500 0.087 0.000 2.441 66 R HA 0.553 4.903 4.340 0.017 0.000 0.284 66 R C -0.922 175.410 176.300 0.053 0.000 1.070 66 R CA -0.325 55.813 56.100 0.063 0.000 1.047 66 R CB 0.355 30.686 30.300 0.052 0.000 1.016 66 R HN 0.775 nan 8.270 nan 0.000 0.477 67 I N 6.441 127.029 120.570 0.030 0.000 2.418 67 I HA 0.315 4.495 4.170 0.017 0.000 0.287 67 I C -0.116 175.958 176.117 -0.073 0.000 1.008 67 I CA -0.758 60.528 61.300 -0.023 0.000 1.104 67 I CB 1.680 39.668 38.000 -0.020 0.000 1.264 67 I HN 0.639 nan 8.210 nan 0.000 0.438 68 I N 5.137 125.620 120.570 -0.145 0.000 2.339 68 I HA 0.403 4.583 4.170 0.017 0.000 0.290 68 I C 0.547 176.469 176.117 -0.325 0.000 0.994 68 I CA -0.658 60.508 61.300 -0.223 0.000 1.191 68 I CB 1.875 39.679 38.000 -0.326 0.000 1.343 68 I HN 0.615 nan 8.210 nan 0.000 0.458 69 A N 4.933 127.488 122.820 -0.440 0.000 2.376 69 A HA 0.480 4.810 4.320 0.017 0.000 0.298 69 A C 0.872 178.038 177.584 -0.698 0.000 1.271 69 A CA -0.354 51.181 52.037 -0.837 0.000 0.926 69 A CB -0.119 18.049 19.000 -1.387 0.000 1.141 69 A HN 0.932 nan 8.150 nan 0.000 0.539 70 G N 1.720 110.253 108.800 -0.444 0.000 3.401 70 G HA2 0.337 4.307 3.960 0.017 0.000 0.251 70 G HA3 0.337 4.307 3.960 0.017 0.000 0.251 70 G C 0.411 175.258 174.900 -0.089 0.000 0.960 70 G CA -0.175 44.783 45.100 -0.236 0.000 1.900 70 G HN 0.805 nan 8.290 nan 0.000 0.645 71 F N 0.194 119.914 119.950 -0.384 0.000 2.664 71 F HA 0.118 4.654 4.527 0.016 0.000 0.296 71 F C 1.407 177.120 175.800 -0.144 0.000 1.125 71 F CA -0.404 57.298 58.000 -0.497 0.000 1.444 71 F CB 0.169 38.912 39.000 -0.428 0.000 1.114 71 F HN 0.229 nan 8.300 nan 0.000 0.576 72 K N 1.409 121.839 120.400 0.050 0.000 3.451 72 K HA -0.180 4.151 4.320 0.017 0.000 0.273 72 K C -0.457 176.249 176.600 0.176 0.000 0.944 72 K CA -0.292 55.989 56.287 -0.009 0.000 0.734 72 K CB -1.677 30.731 32.500 -0.154 0.000 1.437 72 K HN 0.010 nan 8.250 nan 0.000 0.454 73 V N 0.345 120.365 119.914 0.178 0.000 2.625 73 V HA 0.033 4.163 4.120 0.017 0.000 0.305 73 V C 1.172 177.397 176.094 0.217 0.000 1.055 73 V CA 1.312 63.729 62.300 0.195 0.000 1.209 73 V CB 0.941 32.848 31.823 0.141 0.000 0.877 73 V HN 0.591 nan 8.190 nan 0.000 0.489 74 A N 3.576 126.512 122.820 0.193 0.000 3.292 74 A HA 0.433 4.763 4.320 0.017 0.000 0.231 74 A C -0.206 177.436 177.584 0.097 0.000 0.952 74 A CA -0.422 51.715 52.037 0.167 0.000 1.044 74 A CB 0.030 19.132 19.000 0.169 0.000 1.236 74 A HN 0.739 nan 8.150 nan 0.000 0.525 75 D N 0.105 120.555 120.400 0.084 0.000 2.650 75 D HA 0.547 5.198 4.640 0.017 0.000 0.255 75 D C 0.543 176.871 176.300 0.047 0.000 1.135 75 D CA -0.376 53.656 54.000 0.053 0.000 1.099 75 D CB 1.456 42.282 40.800 0.043 0.000 1.273 75 D HN 0.470 nan 8.370 nan 0.000 0.628 76 I N -1.959 118.630 120.570 0.032 0.000 3.004 76 I HA 0.242 4.422 4.170 0.017 0.000 0.287 76 I C -1.791 174.345 176.117 0.032 0.000 1.144 76 I CA -1.407 59.910 61.300 0.028 0.000 1.353 76 I CB 0.373 38.384 38.000 0.018 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.250 nan 4.420 nan 0.000 0.215 77 P C 1.404 178.723 177.300 0.032 0.000 1.163 77 P CA 1.778 64.898 63.100 0.032 0.000 0.894 77 P CB 0.096 31.812 31.700 0.027 0.000 0.791 78 E N -0.891 119.325 120.200 0.025 0.000 2.058 78 E HA -0.170 4.190 4.350 0.017 0.000 0.194 78 E C 1.769 178.384 176.600 0.024 0.000 0.997 78 E CA 2.236 58.649 56.400 0.023 0.000 0.801 78 E CB -1.220 28.491 29.700 0.017 0.000 0.746 78 E HN 0.120 nan 8.360 nan 0.000 0.450 79 T N 0.419 114.987 114.554 0.023 0.000 2.857 79 T HA -0.036 4.324 4.350 0.017 0.000 0.266 79 T C 1.488 176.207 174.700 0.031 0.000 1.048 79 T CA 0.987 63.100 62.100 0.022 0.000 1.139 79 T CB -0.333 68.545 68.868 0.017 0.000 0.874 79 T HN 0.158 nan 8.240 nan 0.000 0.455 80 N N 1.389 120.113 118.700 0.040 0.000 2.104 80 N HA -0.076 4.674 4.740 0.017 0.000 0.190 80 N C 1.879 177.414 175.510 0.042 0.000 1.024 80 N CA 1.053 54.132 53.050 0.049 0.000 0.853 80 N CB -0.212 38.309 38.487 0.058 0.000 1.008 80 N HN 0.545 nan 8.380 nan 0.000 0.424 81 E N 0.520 120.746 120.200 0.042 0.000 2.077 81 E HA -0.145 4.216 4.350 0.017 0.000 0.193 81 E C 1.722 178.345 176.600 0.039 0.000 0.989 81 E CA 0.988 57.416 56.400 0.048 0.000 0.800 81 E CB -0.012 29.717 29.700 0.047 0.000 0.746 81 E HN 0.399 nan 8.360 nan 0.000 0.452 82 K N 0.483 120.902 120.400 0.031 0.000 2.057 82 K HA -0.100 4.230 4.320 0.017 0.000 0.206 82 K C 2.190 178.802 176.600 0.019 0.000 1.050 82 K CA 0.988 57.291 56.287 0.026 0.000 0.935 82 K CB -0.101 32.412 32.500 0.021 0.000 0.715 82 K HN 0.120 nan 8.250 nan 0.000 0.439 83 I N 0.803 121.386 120.570 0.022 0.000 2.226 83 I HA -0.344 3.836 4.170 0.017 0.000 0.245 83 I C 2.416 178.515 176.117 -0.031 0.000 1.100 83 I CA 0.949 62.269 61.300 0.033 0.000 1.374 83 I CB -0.361 37.682 38.000 0.072 0.000 1.057 83 I HN 0.257 nan 8.210 nan 0.000 0.413 84 C N 0.558 119.802 119.300 -0.094 0.000 2.429 84 C HA -0.118 4.352 4.460 0.017 0.000 0.277 84 C C 2.909 177.710 174.990 -0.316 0.000 1.262 84 C CA 0.677 59.489 59.018 -0.343 0.000 1.733 84 C CB -1.200 26.438 27.740 -0.171 0.000 2.010 84 C HN 0.418 nan 8.230 nan 0.000 0.483 85 R N 1.178 121.658 120.500 -0.033 0.000 2.080 85 R HA -0.139 4.211 4.340 0.017 0.000 0.236 85 R C 2.429 178.755 176.300 0.044 0.000 1.137 85 R CA 1.782 57.925 56.100 0.071 0.000 0.943 85 R CB -0.610 29.735 30.300 0.074 0.000 0.846 85 R HN 0.548 nan 8.270 nan 0.000 0.431 86 A N 0.380 123.210 122.820 0.017 0.000 1.902 86 A HA -0.159 4.171 4.320 0.017 0.000 0.217 86 A C 2.188 179.794 177.584 0.037 0.000 1.181 86 A CA 1.996 54.056 52.037 0.038 0.000 0.623 86 A CB -0.786 18.241 19.000 0.045 0.000 0.818 86 A HN 0.315 nan 8.150 nan 0.000 0.443 87 T N -0.469 114.063 114.554 -0.037 0.000 2.777 87 T HA -0.070 4.290 4.350 0.017 0.000 0.266 87 T C 1.479 176.139 174.700 -0.067 0.000 1.040 87 T CA 1.523 63.573 62.100 -0.084 0.000 1.141 87 T CB -0.389 68.322 68.868 -0.261 0.000 0.868 87 T HN 0.397 nan 8.240 nan 0.000 0.444 88 F N 1.640 121.605 119.950 0.025 0.000 2.259 88 F HA 0.155 4.691 4.527 0.014 0.000 0.298 88 F C 2.224 178.035 175.800 0.018 0.000 1.088 88 F CA 0.237 58.242 58.000 0.008 0.000 1.358 88 F CB -0.560 38.446 39.000 0.010 0.000 1.040 88 F HN 0.090 nan 8.300 nan 0.000 0.505 89 K N 0.032 120.550 120.400 0.195 0.000 2.209 89 K HA -0.040 4.290 4.320 0.017 0.000 0.204 89 K C 2.089 178.749 176.600 0.099 0.000 1.048 89 K CA 1.051 57.413 56.287 0.125 0.000 0.940 89 K CB -0.362 32.194 32.500 0.094 0.000 0.729 89 K HN 0.191 nan 8.250 nan 0.000 0.451 90 A N 0.308 123.186 122.820 0.096 0.000 2.206 90 A HA 0.112 4.442 4.320 0.017 0.000 0.211 90 A C 1.484 179.116 177.584 0.080 0.000 1.158 90 A CA 1.150 53.236 52.037 0.082 0.000 0.761 90 A CB -0.257 18.792 19.000 0.083 0.000 0.801 90 A HN 0.442 nan 8.150 nan 0.000 0.473 91 G N -2.422 106.437 108.800 0.099 0.000 2.184 91 G HA2 0.156 4.126 3.960 0.017 0.000 0.206 91 G HA3 0.156 4.126 3.960 0.017 0.000 0.206 91 G C 0.429 175.385 174.900 0.093 0.000 0.995 91 G CA 0.060 45.213 45.100 0.089 0.000 0.651 91 G HN 1.536 nan 8.290 nan 0.000 0.511 92 A N 0.580 123.465 122.820 0.107 0.000 2.511 92 A HA 0.485 4.815 4.320 0.017 0.000 0.242 92 A C 1.191 178.882 177.584 0.178 0.000 1.069 92 A CA 1.002 53.093 52.037 0.090 0.000 0.763 92 A CB 0.235 19.230 19.000 -0.008 0.000 1.001 92 A HN 0.254 nan 8.150 nan 0.000 0.498 93 D N 0.843 121.300 120.400 0.095 0.000 2.249 93 D HA 0.249 4.899 4.640 0.017 0.000 0.205 93 D C 0.734 177.099 176.300 0.109 0.000 0.962 93 D CA 1.730 55.770 54.000 0.066 0.000 0.860 93 D CB 0.281 41.108 40.800 0.046 0.000 0.955 93 D HN 0.718 nan 8.370 nan 0.000 0.505 94 A N 0.103 123.035 122.820 0.188 0.000 2.609 94 A HA 0.678 5.008 4.320 0.017 0.000 0.291 94 A C -1.570 176.135 177.584 0.203 0.000 1.096 94 A CA -0.593 51.619 52.037 0.291 0.000 0.684 94 A CB 1.900 21.119 19.000 0.365 0.000 1.282 94 A HN 0.070 nan 8.150 nan 0.000 0.412 95 I N 0.604 121.315 120.570 0.234 0.000 2.686 95 I HA 0.568 4.749 4.170 0.017 0.000 0.295 95 I C -1.433 174.715 176.117 0.053 0.000 1.114 95 I CA -1.081 60.205 61.300 -0.023 0.000 1.038 95 I CB 1.601 39.503 38.000 -0.163 0.000 1.238 95 I HN 0.624 nan 8.210 nan 0.000 0.420 96 I N 7.205 127.737 120.570 -0.065 0.000 2.365 96 I HA 0.368 4.548 4.170 0.017 0.000 0.291 96 I C -0.708 175.414 176.117 0.008 0.000 1.004 96 I CA -0.642 60.655 61.300 -0.006 0.000 1.311 96 I CB 1.526 39.465 38.000 -0.102 0.000 1.401 96 I HN 0.191 nan 8.210 nan 0.000 0.491 97 V N 5.465 125.407 119.914 0.047 0.000 2.604 97 V HA 0.307 4.437 4.120 0.017 0.000 0.305 97 V C 0.012 176.155 176.094 0.083 0.000 1.043 97 V CA -0.845 61.498 62.300 0.072 0.000 0.888 97 V CB 1.734 33.612 31.823 0.091 0.000 0.995 97 V HN 0.556 nan 8.190 nan 0.000 0.429 98 H N 2.483 121.620 119.070 0.111 0.000 2.764 98 H HA 0.209 4.777 4.556 0.020 0.000 0.341 98 H C 1.069 176.481 175.328 0.140 0.000 1.072 98 H CA 0.918 57.045 56.048 0.132 0.000 1.444 98 H CB 1.883 31.728 29.762 0.139 0.000 1.458 98 H HN 0.842 nan 8.280 nan 0.000 0.572 99 G N 3.031 112.035 108.800 0.340 0.000 2.744 99 G HA2 -0.168 3.802 3.960 0.017 0.000 0.211 99 G HA3 -0.168 3.802 3.960 0.017 0.000 0.211 99 G C 1.427 176.464 174.900 0.229 0.000 1.146 99 G CA -0.230 45.012 45.100 0.236 0.000 0.787 99 G HN 0.546 nan 8.290 nan 0.000 0.534 100 F N 2.389 122.412 119.950 0.122 0.000 2.192 100 F HA 0.003 4.540 4.527 0.017 0.000 0.301 100 F C 0.029 175.842 175.800 0.022 0.000 1.079 100 F CA 1.034 59.063 58.000 0.049 0.000 1.303 100 F CB -0.490 38.502 39.000 -0.013 0.000 1.024 100 F HN 0.129 nan 8.300 nan 0.000 0.494 101 P HA 0.163 nan 4.420 nan 0.000 0.234 101 P C -0.024 177.281 177.300 0.008 0.000 1.167 101 P CA 1.216 64.359 63.100 0.073 0.000 0.763 101 P CB -0.126 31.634 31.700 0.099 0.000 0.835 102 G N -1.480 107.320 108.800 -0.000 0.000 2.479 102 G HA2 0.078 4.048 3.960 0.017 0.000 0.686 102 G HA3 0.078 4.048 3.960 0.017 0.000 0.686 102 G C 0.708 175.618 174.900 0.016 0.000 1.295 102 G CA -0.458 44.633 45.100 -0.016 0.000 0.922 102 G HN 0.083 nan 8.290 nan 0.000 0.582 103 A N -0.274 122.551 122.820 0.008 0.000 1.902 103 A HA 0.064 4.394 4.320 0.017 0.000 0.217 103 A C 2.172 179.770 177.584 0.023 0.000 1.181 103 A CA 2.670 54.718 52.037 0.019 0.000 0.623 103 A CB -0.627 18.381 19.000 0.013 0.000 0.818 103 A HN 1.410 nan 8.150 nan 0.000 0.443 104 D N -0.152 120.259 120.400 0.018 0.000 2.117 104 D HA -0.100 4.550 4.640 0.017 0.000 0.197 104 D C 1.818 178.136 176.300 0.031 0.000 0.987 104 D CA 1.669 55.682 54.000 0.021 0.000 0.829 104 D CB -0.967 39.842 40.800 0.015 0.000 0.961 104 D HN 0.295 nan 8.370 nan 0.000 0.460 105 S N -0.352 115.370 115.700 0.036 0.000 2.402 105 S HA -0.057 4.423 4.470 0.017 0.000 0.229 105 S C 2.186 176.821 174.600 0.059 0.000 1.021 105 S CA 0.710 58.939 58.200 0.050 0.000 0.974 105 S CB -0.169 63.067 63.200 0.059 0.000 0.800 105 S HN 0.193 nan 8.310 nan 0.000 0.484 106 V N 1.545 121.493 119.914 0.056 0.000 2.323 106 V HA -0.080 4.050 4.120 0.017 0.000 0.244 106 V C 2.444 178.566 176.094 0.048 0.000 1.041 106 V CA 1.562 63.897 62.300 0.057 0.000 1.025 106 V CB -0.534 31.320 31.823 0.051 0.000 0.656 106 V HN 0.363 nan 8.190 nan 0.000 0.451 107 R N 0.301 120.825 120.500 0.039 0.000 2.105 107 R HA -0.182 4.168 4.340 0.017 0.000 0.239 107 R C 2.275 178.601 176.300 0.043 0.000 1.135 107 R CA 1.616 57.737 56.100 0.035 0.000 0.967 107 R CB -0.425 29.892 30.300 0.028 0.000 0.861 107 R HN 0.499 nan 8.270 nan 0.000 0.442 108 A N 0.198 123.046 122.820 0.047 0.000 1.940 108 A HA -0.200 4.130 4.320 0.017 0.000 0.219 108 A C 2.416 180.042 177.584 0.071 0.000 1.176 108 A CA 1.678 53.747 52.037 0.052 0.000 0.631 108 A CB -0.824 18.205 19.000 0.049 0.000 0.814 108 A HN 0.590 nan 8.150 nan 0.000 0.446 109 C N -0.887 118.459 119.300 0.078 0.000 2.466 109 C HA 0.035 4.505 4.460 0.017 0.000 0.278 109 C C 2.600 177.667 174.990 0.128 0.000 1.288 109 C CA 0.778 59.861 59.018 0.108 0.000 1.722 109 C CB -1.471 26.329 27.740 0.099 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.311 122.582 121.223 0.081 0.000 2.083 110 L HA -0.150 4.200 4.340 0.017 0.000 0.209 110 L C 2.363 179.265 176.870 0.054 0.000 1.083 110 L CA 1.296 56.169 54.840 0.056 0.000 0.752 110 L CB -0.776 41.299 42.059 0.026 0.000 0.899 110 L HN 0.407 nan 8.230 nan 0.000 0.433 111 N N -0.084 118.651 118.700 0.057 0.000 2.069 111 N HA -0.151 4.599 4.740 0.017 0.000 0.191 111 N C 1.875 177.424 175.510 0.066 0.000 1.031 111 N CA 1.343 54.422 53.050 0.049 0.000 0.852 111 N CB -0.523 37.992 38.487 0.047 0.000 1.018 111 N HN 0.112 nan 8.380 nan 0.000 0.423 112 V N 1.418 121.400 119.914 0.115 0.000 2.427 112 V HA -0.131 4.000 4.120 0.017 0.000 0.248 112 V C 2.391 178.575 176.094 0.150 0.000 1.051 112 V CA 1.622 64.023 62.300 0.169 0.000 1.048 112 V CB -0.976 30.999 31.823 0.253 0.000 0.666 112 V HN 0.285 nan 8.190 nan 0.000 0.456 113 A N -0.368 122.540 122.820 0.147 0.000 1.902 113 A HA -0.271 4.059 4.320 0.017 0.000 0.217 113 A C 2.305 179.803 177.584 -0.143 0.000 1.181 113 A CA 2.013 53.990 52.037 -0.100 0.000 0.623 113 A CB -0.466 18.532 19.000 -0.003 0.000 0.818 113 A HN 0.611 nan 8.150 nan 0.000 0.443 114 E N -0.381 119.788 120.200 -0.053 0.000 2.047 114 E HA -0.242 4.118 4.350 0.017 0.000 0.191 114 E C 2.053 178.621 176.600 -0.053 0.000 0.987 114 E CA 1.279 57.646 56.400 -0.054 0.000 0.799 114 E CB -0.170 29.516 29.700 -0.024 0.000 0.752 114 E HN 0.765 nan 8.360 nan 0.000 0.449 115 E N -0.081 120.103 120.200 -0.027 0.000 2.085 115 E HA -0.194 4.166 4.350 0.017 0.000 0.194 115 E C 1.736 178.313 176.600 -0.039 0.000 0.994 115 E CA 1.393 57.784 56.400 -0.016 0.000 0.801 115 E CB 0.008 29.718 29.700 0.017 0.000 0.743 115 E HN 0.317 nan 8.360 nan 0.000 0.453 116 M N -0.769 118.784 119.600 -0.079 0.000 2.428 116 M HA 0.208 4.698 4.480 0.017 0.000 0.239 116 M C 0.909 177.097 176.300 -0.186 0.000 1.121 116 M CA 0.548 55.778 55.300 -0.117 0.000 1.019 116 M CB 1.165 33.698 32.600 -0.112 0.000 1.485 116 M HN 0.279 nan 8.290 nan 0.000 0.484 117 G N 2.162 110.853 108.800 -0.182 0.000 2.246 117 G HA2 -0.211 3.759 3.960 0.017 0.000 0.273 117 G HA3 -0.211 3.759 3.960 0.017 0.000 0.273 117 G C -0.092 174.661 174.900 -0.246 0.000 1.055 117 G CA 0.008 45.005 45.100 -0.172 0.000 0.851 117 G HN 0.343 nan 8.290 nan 0.000 0.500 118 R N -0.643 119.612 120.500 -0.408 0.000 3.006 118 R HA 0.760 5.110 4.340 0.017 0.000 0.235 118 R C -0.027 176.090 176.300 -0.306 0.000 1.362 118 R CA -0.839 54.961 56.100 -0.500 0.000 1.067 118 R CB 0.615 30.169 30.300 -1.244 0.000 1.396 118 R HN 0.291 nan 8.270 nan 0.000 0.504 119 E N 0.456 120.565 120.200 -0.151 0.000 2.244 119 E HA 0.463 4.824 4.350 0.017 0.000 0.266 119 E C -0.779 175.907 176.600 0.144 0.000 0.914 119 E CA -0.962 55.429 56.400 -0.014 0.000 0.794 119 E CB 2.525 32.239 29.700 0.023 0.000 1.210 119 E HN 0.100 nan 8.360 nan 0.000 0.414 120 V N 2.515 122.466 119.914 0.061 0.000 2.495 120 V HA 0.404 4.534 4.120 0.017 0.000 0.298 120 V C -0.932 175.157 176.094 -0.007 0.000 1.031 120 V CA -0.665 61.706 62.300 0.119 0.000 0.871 120 V CB 0.989 32.852 31.823 0.065 0.000 0.988 120 V HN 0.472 nan 8.190 nan 0.000 0.432 121 F N 4.536 124.467 119.950 -0.031 0.000 2.444 121 F HA 0.581 5.115 4.527 0.012 0.000 0.342 121 F C -0.176 175.565 175.800 -0.098 0.000 1.121 121 F CA -0.677 57.281 58.000 -0.070 0.000 0.997 121 F CB 1.786 40.775 39.000 -0.019 0.000 1.130 121 F HN 0.292 nan 8.300 nan 0.000 0.454 122 L N 5.669 126.851 121.223 -0.069 0.000 2.260 122 L HA 0.481 4.831 4.340 0.017 0.000 0.289 122 L C -0.946 175.984 176.870 0.100 0.000 1.057 122 L CA -0.631 54.194 54.840 -0.025 0.000 0.811 122 L CB 0.704 42.672 42.059 -0.151 0.000 1.184 122 L HN 0.523 nan 8.230 nan 0.000 0.429 123 L N 5.606 126.889 121.223 0.100 0.000 2.315 123 L HA 0.388 4.739 4.340 0.017 0.000 0.283 123 L C 0.996 177.974 176.870 0.180 0.000 1.089 123 L CA 0.777 55.675 54.840 0.097 0.000 0.833 123 L CB 0.776 42.797 42.059 -0.063 0.000 1.170 123 L HN 0.936 nan 8.230 nan 0.000 0.442 124 T N 1.133 115.804 114.554 0.195 0.000 3.440 124 T HA 0.175 4.536 4.350 0.017 0.000 0.209 124 T C 0.482 175.297 174.700 0.192 0.000 0.906 124 T CA -0.019 62.204 62.100 0.206 0.000 1.757 124 T CB -0.343 68.633 68.868 0.181 0.000 1.568 124 T HN 0.580 nan 8.240 nan 0.000 0.454 125 E N 0.379 120.661 120.200 0.137 0.000 2.231 125 E HA 0.459 4.820 4.350 0.017 0.000 0.277 125 E C -0.705 175.960 176.600 0.108 0.000 0.999 125 E CA -0.523 55.945 56.400 0.113 0.000 0.827 125 E CB 1.039 30.776 29.700 0.062 0.000 1.101 125 E HN 0.406 nan 8.360 nan 0.000 0.393 126 M N 1.802 121.474 119.600 0.121 0.000 2.283 126 M HA 0.098 4.588 4.480 0.017 0.000 0.314 126 M C 1.292 177.656 176.300 0.108 0.000 1.153 126 M CA -0.196 55.202 55.300 0.164 0.000 1.084 126 M CB 1.464 34.260 32.600 0.327 0.000 1.468 126 M HN 0.664 nan 8.290 nan 0.000 0.474 127 S N -0.828 114.966 115.700 0.157 0.000 2.496 127 S HA -0.016 4.465 4.470 0.017 0.000 0.224 127 S C 0.646 175.303 174.600 0.095 0.000 0.996 127 S CA -0.003 58.255 58.200 0.097 0.000 0.927 127 S CB -0.478 62.772 63.200 0.082 0.000 0.774 127 S HN 0.772 nan 8.310 nan 0.000 0.524 128 H N 1.093 120.169 119.070 0.009 0.000 2.603 128 H HA 0.405 4.966 4.556 0.009 0.000 0.370 128 H C -2.307 173.017 175.328 -0.007 0.000 1.225 128 H CA -1.848 54.202 56.048 0.003 0.000 1.410 128 H CB -0.445 29.322 29.762 0.009 0.000 1.495 128 H HN -0.079 nan 8.280 nan 0.000 0.602 129 P HA -0.121 nan 4.420 nan 0.000 0.215 129 P C 1.734 178.885 177.300 -0.250 0.000 1.157 129 P CA 2.415 65.434 63.100 -0.136 0.000 0.874 129 P CB -0.406 31.270 31.700 -0.040 0.000 0.790 130 G N -0.191 108.453 108.800 -0.259 0.000 2.501 130 G HA2 -0.230 3.740 3.960 0.017 0.000 0.220 130 G HA3 -0.230 3.740 3.960 0.017 0.000 0.220 130 G C 1.559 176.234 174.900 -0.374 0.000 1.114 130 G CA 0.728 45.698 45.100 -0.217 0.000 0.757 130 G HN 0.354 nan 8.290 nan 0.000 0.559 131 A N 0.774 123.156 122.820 -0.730 0.000 2.070 131 A HA -0.004 4.326 4.320 0.017 0.000 0.220 131 A C 2.090 179.535 177.584 -0.232 0.000 1.159 131 A CA 1.596 53.379 52.037 -0.424 0.000 0.656 131 A CB -0.246 18.518 19.000 -0.393 0.000 0.800 131 A HN 0.501 nan 8.150 nan 0.000 0.453 132 E N -0.612 119.446 120.200 -0.237 0.000 2.274 132 E HA -0.110 4.250 4.350 0.017 0.000 0.194 132 E C 1.880 178.342 176.600 -0.230 0.000 0.996 132 E CA 0.891 57.184 56.400 -0.179 0.000 0.840 132 E CB -0.244 29.364 29.700 -0.154 0.000 0.772 132 E HN 0.700 nan 8.360 nan 0.000 0.491 133 M N -0.585 118.803 119.600 -0.352 0.000 2.067 133 M HA -0.116 4.374 4.480 0.017 0.000 0.260 133 M C 1.266 177.057 176.300 -0.848 0.000 1.069 133 M CA 1.894 56.781 55.300 -0.689 0.000 1.117 133 M CB -0.034 32.001 32.600 -0.942 0.000 1.334 133 M HN 0.126 nan 8.290 nan 0.000 0.407 134 F N -2.133 117.787 119.950 -0.050 0.000 2.671 134 F HA 0.245 4.781 4.527 0.016 0.000 0.303 134 F C 1.838 177.669 175.800 0.052 0.000 0.935 134 F CA -0.350 57.653 58.000 0.005 0.000 1.136 134 F CB -0.018 38.953 39.000 -0.049 0.000 0.929 134 F HN -0.124 nan 8.300 nan 0.000 0.659 135 I N 0.747 121.355 120.570 0.064 0.000 2.202 135 I HA -0.290 3.890 4.170 0.017 0.000 0.242 135 I C 2.589 178.803 176.117 0.160 0.000 1.091 135 I CA 1.623 62.977 61.300 0.091 0.000 1.368 135 I CB -0.409 37.581 38.000 -0.016 0.000 1.058 135 I HN 0.246 nan 8.210 nan 0.000 0.410 136 Q N 1.089 120.925 119.800 0.059 0.000 2.112 136 Q HA -0.209 4.141 4.340 0.017 0.000 0.206 136 Q C 2.176 178.217 176.000 0.070 0.000 0.987 136 Q CA 2.084 57.911 55.803 0.041 0.000 0.858 136 Q CB -0.357 28.369 28.738 -0.019 0.000 0.905 136 Q HN 0.564 nan 8.270 nan 0.000 0.420 137 G N -0.617 108.236 108.800 0.089 0.000 2.509 137 G HA2 -0.101 3.869 3.960 0.017 0.000 0.218 137 G HA3 -0.101 3.869 3.960 0.017 0.000 0.218 137 G C 1.137 176.105 174.900 0.113 0.000 1.124 137 G CA 0.694 45.848 45.100 0.090 0.000 0.776 137 G HN 0.470 nan 8.290 nan 0.000 0.547 138 A N 0.034 122.963 122.820 0.182 0.000 2.288 138 A HA 0.697 5.027 4.320 0.017 0.000 0.216 138 A C 2.481 180.148 177.584 0.138 0.000 1.199 138 A CA 1.200 53.329 52.037 0.153 0.000 0.891 138 A CB -0.120 18.998 19.000 0.197 0.000 0.923 138 A HN 0.486 nan 8.150 nan 0.000 0.500 139 A N 0.984 123.893 122.820 0.149 0.000 1.892 139 A HA -0.249 4.081 4.320 0.017 0.000 0.218 139 A C 1.689 179.320 177.584 0.079 0.000 1.188 139 A CA 2.202 54.314 52.037 0.125 0.000 0.631 139 A CB -0.573 18.486 19.000 0.098 0.000 0.822 139 A HN 0.408 nan 8.150 nan 0.000 0.447 140 D N -0.981 119.447 120.400 0.047 0.000 2.117 140 D HA -0.134 4.517 4.640 0.017 0.000 0.197 140 D C 1.925 178.240 176.300 0.026 0.000 0.987 140 D CA 1.500 55.512 54.000 0.020 0.000 0.829 140 D CB -0.325 40.478 40.800 0.004 0.000 0.961 140 D HN 0.740 nan 8.370 nan 0.000 0.460 141 E N 0.004 120.223 120.200 0.032 0.000 2.150 141 E HA -0.100 4.261 4.350 0.017 0.000 0.193 141 E C 2.154 178.778 176.600 0.041 0.000 0.985 141 E CA 0.431 56.846 56.400 0.025 0.000 0.814 141 E CB -0.016 29.690 29.700 0.009 0.000 0.752 141 E HN 0.243 nan 8.360 nan 0.000 0.466 142 I N 0.793 121.403 120.570 0.066 0.000 2.315 142 I HA -0.240 3.940 4.170 0.017 0.000 0.248 142 I C 2.512 178.708 176.117 0.131 0.000 1.117 142 I CA 0.937 62.296 61.300 0.099 0.000 1.404 142 I CB -0.279 37.812 38.000 0.151 0.000 1.071 142 I HN 0.180 nan 8.210 nan 0.000 0.419 143 A N 0.945 123.834 122.820 0.115 0.000 1.902 143 A HA -0.185 4.145 4.320 0.017 0.000 0.217 143 A C 2.395 180.032 177.584 0.090 0.000 1.181 143 A CA 1.351 53.455 52.037 0.111 0.000 0.623 143 A CB -0.521 18.475 19.000 -0.007 0.000 0.818 143 A HN 0.304 nan 8.150 nan 0.000 0.443 144 R N -1.158 119.371 120.500 0.048 0.000 2.096 144 R HA -0.112 4.238 4.340 0.017 0.000 0.235 144 R C 2.336 178.674 176.300 0.064 0.000 1.127 144 R CA 1.552 57.674 56.100 0.037 0.000 0.968 144 R CB -0.482 29.830 30.300 0.019 0.000 0.861 144 R HN 0.706 nan 8.270 nan 0.000 0.440 145 M N 0.418 120.060 119.600 0.071 0.000 2.108 145 M HA -0.119 4.371 4.480 0.017 0.000 0.261 145 M C 2.065 178.424 176.300 0.097 0.000 1.066 145 M CA 2.197 57.538 55.300 0.068 0.000 1.107 145 M CB -0.382 32.252 32.600 0.057 0.000 1.356 145 M HN 0.234 nan 8.290 nan 0.000 0.406 146 G N -0.316 108.581 108.800 0.162 0.000 2.421 146 G HA2 -0.173 3.798 3.960 0.017 0.000 0.216 146 G HA3 -0.173 3.798 3.960 0.017 0.000 0.216 146 G C 1.328 176.359 174.900 0.219 0.000 1.171 146 G CA 1.049 46.271 45.100 0.203 0.000 0.775 146 G HN 0.409 nan 8.290 nan 0.000 0.543 147 V N 1.496 121.548 119.914 0.231 0.000 2.343 147 V HA -0.157 3.973 4.120 0.017 0.000 0.247 147 V C 2.493 178.643 176.094 0.093 0.000 1.051 147 V CA 2.148 64.544 62.300 0.160 0.000 1.036 147 V CB -0.407 31.460 31.823 0.075 0.000 0.654 147 V HN 0.280 nan 8.190 nan 0.000 0.451 148 D N -0.035 120.408 120.400 0.071 0.000 2.218 148 D HA -0.070 4.581 4.640 0.017 0.000 0.204 148 D C 1.772 178.096 176.300 0.041 0.000 0.976 148 D CA 1.048 55.075 54.000 0.046 0.000 0.853 148 D CB -0.051 40.770 40.800 0.035 0.000 0.939 148 D HN 0.371 nan 8.370 nan 0.000 0.481 149 L N -0.762 120.490 121.223 0.048 0.000 2.592 149 L HA 0.221 4.571 4.340 0.017 0.000 0.227 149 L C 1.326 178.211 176.870 0.026 0.000 1.127 149 L CA 0.175 55.035 54.840 0.032 0.000 0.884 149 L CB 0.164 42.240 42.059 0.029 0.000 1.065 149 L HN 0.070 nan 8.230 nan 0.000 0.457 150 G N 0.262 109.086 108.800 0.041 0.000 2.136 150 G HA2 -0.248 3.722 3.960 0.017 0.000 0.242 150 G HA3 -0.248 3.722 3.960 0.017 0.000 0.242 150 G C 0.266 175.176 174.900 0.017 0.000 0.989 150 G CA 0.046 45.165 45.100 0.032 0.000 0.682 150 G HN 0.100 nan 8.290 nan 0.000 0.522 151 V N 0.792 120.713 119.914 0.011 0.000 2.655 151 V HA 0.282 4.412 4.120 0.017 0.000 0.300 151 V C 1.277 177.339 176.094 -0.054 0.000 1.044 151 V CA 0.670 62.902 62.300 -0.113 0.000 1.095 151 V CB 1.426 33.086 31.823 -0.272 0.000 0.952 151 V HN 0.282 nan 8.190 nan 0.000 0.485 152 K N 2.246 122.567 120.400 -0.132 0.000 2.380 152 K HA 0.274 4.604 4.320 0.017 0.000 0.198 152 K C -0.006 176.583 176.600 -0.018 0.000 1.070 152 K CA 0.072 56.371 56.287 0.020 0.000 1.040 152 K CB 0.357 32.849 32.500 -0.014 0.000 0.903 152 K HN 0.563 nan 8.250 nan 0.000 0.549 153 N N 0.840 119.305 118.700 -0.391 0.000 2.342 153 N HA 0.310 5.060 4.740 0.017 0.000 0.293 153 N C -1.009 174.169 175.510 -0.552 0.000 1.026 153 N CA -0.340 52.412 53.050 -0.496 0.000 0.857 153 N CB 1.340 39.027 38.487 -1.333 0.000 1.256 153 N HN -0.121 nan 8.380 nan 0.000 0.484 154 Y N -0.540 119.756 120.300 -0.007 0.000 2.605 154 Y HA 0.561 5.116 4.550 0.009 0.000 0.343 154 Y C -0.135 175.861 175.900 0.159 0.000 1.036 154 Y CA -0.962 57.194 58.100 0.092 0.000 1.065 154 Y CB 1.703 40.188 38.460 0.041 0.000 1.288 154 Y HN 0.076 nan 8.280 nan 0.000 0.481 155 V N 1.227 121.313 119.914 0.286 0.000 2.531 155 V HA 0.893 5.023 4.120 0.017 0.000 0.301 155 V C -0.110 176.062 176.094 0.130 0.000 1.034 155 V CA -0.621 61.778 62.300 0.164 0.000 0.865 155 V CB 1.410 33.295 31.823 0.104 0.000 0.995 155 V HN 0.937 nan 8.190 nan 0.000 0.424 156 G N 4.082 112.932 108.800 0.083 0.000 2.605 156 G HA2 0.791 4.761 3.960 0.017 0.000 0.296 156 G HA3 0.791 4.761 3.960 0.017 0.000 0.296 156 G C -3.224 171.701 174.900 0.042 0.000 1.304 156 G CA -1.672 43.464 45.100 0.061 0.000 0.941 156 G HN 0.492 nan 8.290 nan 0.000 0.475 157 P HA 0.142 nan 4.420 nan 0.000 0.282 157 P C 0.684 177.999 177.300 0.026 0.000 1.274 157 P CA -0.002 63.116 63.100 0.030 0.000 0.770 157 P CB 2.024 33.738 31.700 0.023 0.000 0.867 158 S N 3.099 118.817 115.700 0.030 0.000 2.423 158 S HA -0.100 4.380 4.470 0.017 0.000 0.231 158 S C 1.642 176.260 174.600 0.030 0.000 1.014 158 S CA 1.909 60.131 58.200 0.036 0.000 0.965 158 S CB -0.997 62.219 63.200 0.026 0.000 0.785 158 S HN 0.614 nan 8.310 nan 0.000 0.495 159 T N -0.431 114.135 114.554 0.020 0.000 3.051 159 T HA 0.124 4.484 4.350 0.017 0.000 0.269 159 T C 0.789 175.491 174.700 0.002 0.000 1.127 159 T CA 0.332 62.438 62.100 0.011 0.000 1.107 159 T CB -0.287 68.586 68.868 0.009 0.000 0.898 159 T HN 0.343 nan 8.240 nan 0.000 0.517 160 R N 1.395 121.894 120.500 -0.002 0.000 2.585 160 R HA 0.250 4.600 4.340 0.017 0.000 0.278 160 R C -2.177 174.105 176.300 -0.031 0.000 1.663 160 R CA -1.828 54.261 56.100 -0.019 0.000 1.592 160 R CB 1.338 31.618 30.300 -0.033 0.000 1.200 160 R HN 0.159 nan 8.270 nan 0.000 0.611 161 P HA -0.209 nan 4.420 nan 0.000 0.216 161 P C 0.459 177.650 177.300 -0.181 0.000 1.154 161 P CA 1.480 64.582 63.100 0.003 0.000 0.865 161 P CB 0.566 32.337 31.700 0.118 0.000 0.789 162 E N -0.800 119.318 120.200 -0.136 0.000 2.150 162 E HA -0.103 4.258 4.350 0.017 0.000 0.193 162 E C 2.297 178.769 176.600 -0.213 0.000 0.985 162 E CA 0.815 57.101 56.400 -0.190 0.000 0.814 162 E CB -0.435 29.205 29.700 -0.100 0.000 0.752 162 E HN 0.122 nan 8.360 nan 0.000 0.466 163 R N -0.101 120.308 120.500 -0.152 0.000 2.073 163 R HA -0.002 4.348 4.340 0.017 0.000 0.229 163 R C 2.240 178.443 176.300 -0.162 0.000 1.120 163 R CA 0.496 56.522 56.100 -0.124 0.000 0.967 163 R CB -0.789 29.468 30.300 -0.072 0.000 0.862 163 R HN 0.214 nan 8.270 nan 0.000 0.436 164 L N 0.938 122.049 121.223 -0.186 0.000 2.083 164 L HA -0.086 4.264 4.340 0.017 0.000 0.209 164 L C 2.374 179.024 176.870 -0.367 0.000 1.083 164 L CA 1.728 56.459 54.840 -0.182 0.000 0.752 164 L CB -0.717 41.295 42.059 -0.079 0.000 0.899 164 L HN 0.081 nan 8.230 nan 0.000 0.433 165 S N -0.883 114.369 115.700 -0.747 0.000 2.368 165 S HA -0.235 4.245 4.470 0.017 0.000 0.225 165 S C 2.267 176.628 174.600 -0.399 0.000 1.030 165 S CA 1.319 58.918 58.200 -1.002 0.000 0.999 165 S CB -0.315 62.143 63.200 -1.236 0.000 0.844 165 S HN 0.503 nan 8.310 nan 0.000 0.459 166 R N 0.939 121.270 120.500 -0.282 0.000 2.075 166 R HA 0.057 4.407 4.340 0.017 0.000 0.232 166 R C 2.149 178.369 176.300 -0.134 0.000 1.126 166 R CA 1.574 57.577 56.100 -0.162 0.000 0.963 166 R CB -1.213 29.013 30.300 -0.123 0.000 0.858 166 R HN 0.476 nan 8.270 nan 0.000 0.435 167 L N 0.665 121.805 121.223 -0.139 0.000 2.046 167 L HA -0.066 4.284 4.340 0.017 0.000 0.208 167 L C 2.278 179.061 176.870 -0.145 0.000 1.077 167 L CA 2.077 56.843 54.840 -0.123 0.000 0.747 167 L CB -0.740 41.264 42.059 -0.092 0.000 0.896 167 L HN 0.181 nan 8.230 nan 0.000 0.432 168 R N 0.318 120.747 120.500 -0.118 0.000 2.081 168 R HA -0.211 4.139 4.340 0.017 0.000 0.235 168 R C 2.272 178.531 176.300 -0.067 0.000 1.131 168 R CA 2.075 58.135 56.100 -0.067 0.000 0.960 168 R CB -0.783 29.539 30.300 0.036 0.000 0.856 168 R HN 0.664 nan 8.270 nan 0.000 0.436 169 E N -0.172 119.985 120.200 -0.071 0.000 2.077 169 E HA -0.181 4.180 4.350 0.017 0.000 0.193 169 E C 1.898 178.459 176.600 -0.066 0.000 0.989 169 E CA 1.705 58.074 56.400 -0.052 0.000 0.800 169 E CB -0.133 29.535 29.700 -0.053 0.000 0.746 169 E HN 0.489 nan 8.360 nan 0.000 0.452 170 I N 1.479 121.993 120.570 -0.093 0.000 2.252 170 I HA -0.235 3.945 4.170 0.017 0.000 0.245 170 I C 2.578 178.613 176.117 -0.136 0.000 1.102 170 I CA 1.004 62.244 61.300 -0.099 0.000 1.385 170 I CB -0.323 37.616 38.000 -0.102 0.000 1.064 170 I HN 0.296 nan 8.210 nan 0.000 0.414 171 I N -1.088 119.347 120.570 -0.226 0.000 3.059 171 I HA 0.319 4.499 4.170 0.017 0.000 0.270 171 I C 1.060 177.097 176.117 -0.134 0.000 1.238 171 I CA 0.425 61.544 61.300 -0.302 0.000 1.478 171 I CB -0.781 36.805 38.000 -0.690 0.000 1.097 171 I HN 0.245 nan 8.210 nan 0.000 0.455 172 G N 1.584 110.334 108.800 -0.082 0.000 2.746 172 G HA2 -0.198 3.773 3.960 0.017 0.000 0.685 172 G HA3 -0.198 3.773 3.960 0.017 0.000 0.685 172 G C 0.035 174.935 174.900 -0.000 0.000 1.350 172 G CA -0.051 45.033 45.100 -0.026 0.000 0.837 172 G HN 0.254 nan 8.290 nan 0.000 0.564 173 Q N 0.242 120.054 119.800 0.020 0.000 2.230 173 Q HA -0.060 4.290 4.340 0.017 0.000 0.202 173 Q C 2.335 178.368 176.000 0.056 0.000 0.963 173 Q CA 2.099 57.925 55.803 0.039 0.000 0.866 173 Q CB -0.221 28.539 28.738 0.036 0.000 0.931 173 Q HN 0.899 nan 8.270 nan 0.000 0.452 174 D N -0.102 120.328 120.400 0.050 0.000 2.219 174 D HA -0.058 4.592 4.640 0.017 0.000 0.205 174 D C 0.318 176.676 176.300 0.098 0.000 0.970 174 D CA 0.225 54.262 54.000 0.063 0.000 0.851 174 D CB -0.075 40.752 40.800 0.046 0.000 0.943 174 D HN -0.146 nan 8.370 nan 0.000 0.488 175 S N -0.073 115.692 115.700 0.107 0.000 2.579 175 S HA 0.209 4.689 4.470 0.017 0.000 0.275 175 S C -0.369 174.379 174.600 0.247 0.000 1.345 175 S CA -0.608 57.701 58.200 0.181 0.000 1.031 175 S CB 0.493 63.792 63.200 0.165 0.000 0.892 175 S HN 0.221 nan 8.310 nan 0.000 0.529 176 F N 2.847 122.857 119.950 0.101 0.000 2.410 176 F HA 0.607 5.164 4.527 0.049 0.000 0.349 176 F C -0.686 175.219 175.800 0.175 0.000 1.117 176 F CA -1.275 56.781 58.000 0.093 0.000 1.104 176 F CB 0.683 39.695 39.000 0.020 0.000 1.122 176 F HN 0.324 nan 8.300 nan 0.000 0.483 177 L N 8.796 129.851 121.223 -0.280 0.000 2.381 177 L HA 0.618 4.968 4.340 0.017 0.000 0.274 177 L C -1.082 175.582 176.870 -0.342 0.000 0.988 177 L CA -0.672 54.068 54.840 -0.167 0.000 0.824 177 L CB 1.349 43.391 42.059 -0.027 0.000 1.263 177 L HN 0.575 nan 8.230 nan 0.000 0.410 178 I N 0.962 121.420 120.570 -0.187 0.000 2.693 178 I HA 0.838 5.019 4.170 0.017 0.000 0.303 178 I C -0.615 175.474 176.117 -0.047 0.000 1.025 178 I CA -0.561 60.641 61.300 -0.164 0.000 1.086 178 I CB 2.168 40.083 38.000 -0.143 0.000 1.268 178 I HN 0.622 nan 8.210 nan 0.000 0.440 179 S N 5.378 121.054 115.700 -0.039 0.000 2.677 179 S HA 0.655 5.136 4.470 0.017 0.000 0.283 179 S C -2.857 171.739 174.600 -0.006 0.000 1.159 179 S CA -1.070 57.127 58.200 -0.005 0.000 1.001 179 S CB 1.882 65.091 63.200 0.015 0.000 1.032 179 S HN 0.663 nan 8.310 nan 0.000 0.487 180 P HA 0.599 nan 4.420 nan 0.000 0.285 180 P C 0.494 177.801 177.300 0.012 0.000 1.285 180 P CA 0.053 63.152 63.100 -0.001 0.000 0.854 180 P CB 1.270 32.969 31.700 -0.003 0.000 1.180 181 G N -1.248 107.557 108.800 0.008 0.000 2.163 181 G HA2 -0.146 3.824 3.960 0.017 0.000 0.213 181 G HA3 -0.146 3.824 3.960 0.017 0.000 0.213 181 G C -0.275 174.625 174.900 0.001 0.000 0.991 181 G CA -0.226 44.882 45.100 0.012 0.000 0.653 181 G HN 0.479 nan 8.290 nan 0.000 0.518 182 V N 0.907 120.816 119.914 -0.007 0.000 2.461 182 V HA 0.654 4.784 4.120 0.017 0.000 0.275 182 V C 1.527 177.603 176.094 -0.029 0.000 1.047 182 V CA 1.306 63.598 62.300 -0.014 0.000 0.955 182 V CB 0.524 32.338 31.823 -0.015 0.000 0.988 182 V HN 1.964 nan 8.190 nan 0.000 0.471 183 G N 4.921 113.703 108.800 -0.030 0.000 3.298 183 G HA2 -0.188 3.783 3.960 0.017 0.000 0.260 183 G HA3 -0.188 3.783 3.960 0.017 0.000 0.260 183 G C 1.143 176.016 174.900 -0.044 0.000 1.681 183 G CA 0.300 45.374 45.100 -0.044 0.000 1.094 183 G HN 1.314 nan 8.290 nan 0.000 0.575 184 A N -0.067 122.717 122.820 -0.060 0.000 1.917 184 A HA -0.071 4.259 4.320 0.017 0.000 0.219 184 A C 2.211 179.778 177.584 -0.029 0.000 1.182 184 A CA 2.661 54.666 52.037 -0.054 0.000 0.633 184 A CB -0.612 18.341 19.000 -0.077 0.000 0.819 184 A HN 0.790 nan 8.150 nan 0.000 0.448 185 Q N -2.092 117.697 119.800 -0.018 0.000 2.444 185 Q HA 0.272 4.622 4.340 0.017 0.000 0.206 185 Q C 1.221 177.221 176.000 -0.001 0.000 0.948 185 Q CA 0.436 56.238 55.803 -0.001 0.000 0.946 185 Q CB 0.166 28.912 28.738 0.013 0.000 1.027 185 Q HN 0.924 nan 8.270 nan 0.000 0.513 186 G N 0.100 108.895 108.800 -0.009 0.000 2.218 186 G HA2 -0.212 3.758 3.960 0.017 0.000 0.216 186 G HA3 -0.212 3.758 3.960 0.017 0.000 0.216 186 G C 0.402 175.300 174.900 -0.003 0.000 0.994 186 G CA -0.464 44.632 45.100 -0.007 0.000 0.637 186 G HN 0.518 nan 8.290 nan 0.000 0.505 187 G N 0.075 108.875 108.800 -0.001 0.000 2.491 187 G HA2 0.446 4.416 3.960 0.017 0.000 0.242 187 G HA3 0.446 4.416 3.960 0.017 0.000 0.242 187 G C -0.463 174.437 174.900 -0.000 0.000 1.266 187 G CA 0.678 45.781 45.100 0.005 0.000 0.844 187 G HN 0.434 nan 8.290 nan 0.000 0.571 188 D N 1.566 121.970 120.400 0.006 0.000 2.198 188 D HA 0.399 5.049 4.640 0.017 0.000 0.245 188 D C -1.353 174.945 176.300 -0.003 0.000 1.079 188 D CA -1.786 52.213 54.000 -0.002 0.000 0.854 188 D CB 2.152 42.952 40.800 0.001 0.000 1.148 188 D HN 0.021 nan 8.370 nan 0.000 0.456 189 P HA -0.081 nan 4.420 nan 0.000 0.213 189 P C 1.310 178.598 177.300 -0.020 0.000 1.170 189 P CA 1.438 64.528 63.100 -0.017 0.000 0.902 189 P CB 0.088 31.774 31.700 -0.024 0.000 0.789 190 G N -0.162 108.623 108.800 -0.026 0.000 2.421 190 G HA2 -0.246 3.725 3.960 0.017 0.000 0.216 190 G HA3 -0.246 3.725 3.960 0.017 0.000 0.216 190 G C 1.540 176.406 174.900 -0.056 0.000 1.171 190 G CA 0.671 45.747 45.100 -0.040 0.000 0.775 190 G HN 0.197 nan 8.290 nan 0.000 0.543 191 E N 0.432 120.612 120.200 -0.033 0.000 2.077 191 E HA -0.095 4.265 4.350 0.017 0.000 0.193 191 E C 2.804 179.397 176.600 -0.012 0.000 0.989 191 E CA 1.438 57.823 56.400 -0.025 0.000 0.800 191 E CB -0.740 28.977 29.700 0.028 0.000 0.746 191 E HN 0.355 nan 8.360 nan 0.000 0.452 192 T N 1.724 116.292 114.554 0.024 0.000 2.788 192 T HA -0.063 4.297 4.350 0.017 0.000 0.268 192 T C 1.934 176.644 174.700 0.017 0.000 1.044 192 T CA 0.635 62.776 62.100 0.069 0.000 1.139 192 T CB -0.136 68.760 68.868 0.046 0.000 0.867 192 T HN 0.104 nan 8.240 nan 0.000 0.454 193 L N 0.594 121.789 121.223 -0.046 0.000 2.622 193 L HA 0.100 4.450 4.340 0.017 0.000 0.233 193 L C 2.503 179.272 176.870 -0.169 0.000 1.156 193 L CA 0.449 55.247 54.840 -0.070 0.000 0.866 193 L CB -0.341 41.689 42.059 -0.048 0.000 0.980 193 L HN 0.165 nan 8.230 nan 0.000 0.448 194 R N -0.722 119.570 120.500 -0.348 0.000 2.148 194 R HA -0.039 4.311 4.340 0.017 0.000 0.223 194 R C 1.402 177.222 176.300 -0.800 0.000 1.088 194 R CA 1.274 56.973 56.100 -0.669 0.000 0.985 194 R CB 0.061 29.714 30.300 -1.078 0.000 0.880 194 R HN 0.328 nan 8.270 nan 0.000 0.451 195 F N -0.846 119.097 119.950 -0.012 0.000 2.619 195 F HA 0.363 4.878 4.527 -0.020 0.000 0.281 195 F C 0.958 176.743 175.800 -0.025 0.000 1.065 195 F CA -0.622 57.367 58.000 -0.018 0.000 1.304 195 F CB 0.095 39.082 39.000 -0.021 0.000 1.059 195 F HN -0.158 nan 8.300 nan 0.000 0.648 196 A N 0.655 123.546 122.820 0.118 0.000 2.302 196 A HA 0.257 4.587 4.320 0.017 0.000 0.285 196 A C 0.631 178.206 177.584 -0.015 0.000 1.105 196 A CA -0.345 51.708 52.037 0.027 0.000 0.816 196 A CB 0.218 19.224 19.000 0.010 0.000 1.067 196 A HN 0.249 nan 8.150 nan 0.000 0.489 197 D N 0.249 120.605 120.400 -0.073 0.000 2.249 197 D HA 0.257 4.907 4.640 0.017 0.000 0.205 197 D C 0.588 176.897 176.300 0.015 0.000 0.962 197 D CA 1.667 55.667 54.000 0.000 0.000 0.860 197 D CB 0.327 41.173 40.800 0.076 0.000 0.955 197 D HN 0.674 nan 8.370 nan 0.000 0.505 198 A N 0.627 123.398 122.820 -0.081 0.000 2.594 198 A HA 0.583 4.913 4.320 0.017 0.000 0.295 198 A C -0.918 176.643 177.584 -0.038 0.000 1.071 198 A CA -0.820 51.209 52.037 -0.013 0.000 0.685 198 A CB 1.213 20.251 19.000 0.063 0.000 1.285 198 A HN 0.102 nan 8.150 nan 0.000 0.405 199 I N -0.783 119.782 120.570 -0.009 0.000 2.525 199 I HA 0.741 4.921 4.170 0.017 0.000 0.301 199 I C -0.817 175.292 176.117 -0.013 0.000 0.992 199 I CA -0.878 60.414 61.300 -0.013 0.000 1.162 199 I CB 1.591 39.587 38.000 -0.008 0.000 1.332 199 I HN 0.475 nan 8.210 nan 0.000 0.458 200 I N 5.378 125.936 120.570 -0.020 0.000 2.336 200 I HA 0.444 4.624 4.170 0.017 0.000 0.292 200 I C -0.674 175.435 176.117 -0.013 0.000 0.991 200 I CA -0.804 60.483 61.300 -0.021 0.000 1.227 200 I CB 1.830 39.809 38.000 -0.036 0.000 1.366 200 I HN 0.348 nan 8.210 nan 0.000 0.466 201 V N 5.672 125.582 119.914 -0.007 0.000 2.577 201 V HA 0.548 4.679 4.120 0.017 0.000 0.303 201 V C 0.491 176.587 176.094 0.004 0.000 1.042 201 V CA -0.301 61.990 62.300 -0.016 0.000 0.872 201 V CB 1.403 33.209 31.823 -0.028 0.000 0.998 201 V HN 0.965 nan 8.190 nan 0.000 0.423 202 G N 3.175 111.960 108.800 -0.024 0.000 2.508 202 G HA2 0.123 4.093 3.960 0.017 0.000 0.217 202 G HA3 0.123 4.093 3.960 0.017 0.000 0.217 202 G C 1.087 175.698 174.900 -0.482 0.000 2.004 202 G CA -0.130 44.975 45.100 0.009 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.588 120.620 120.500 -0.779 0.000 2.103 203 R HA -0.079 4.271 4.340 0.017 0.000 0.242 203 R C 2.826 178.818 176.300 -0.513 0.000 1.142 203 R CA 1.645 57.147 56.100 -0.997 0.000 0.960 203 R CB -0.449 29.541 30.300 -0.518 0.000 0.858 203 R HN 0.297 nan 8.270 nan 0.000 0.439 204 S N 0.247 115.774 115.700 -0.288 0.000 2.440 204 S HA -0.108 4.372 4.470 0.017 0.000 0.240 204 S C 1.735 176.246 174.600 -0.148 0.000 1.014 204 S CA 1.047 59.143 58.200 -0.172 0.000 0.980 204 S CB -0.085 63.045 63.200 -0.116 0.000 0.775 204 S HN 0.263 nan 8.310 nan 0.000 0.499 205 I N -0.457 120.014 120.570 -0.165 0.000 3.132 205 I HA 0.006 4.186 4.170 0.017 0.000 0.255 205 I C 2.039 178.149 176.117 -0.012 0.000 1.118 205 I CA 0.408 61.666 61.300 -0.071 0.000 1.463 205 I CB -0.391 37.599 38.000 -0.016 0.000 1.356 205 I HN 0.345 nan 8.210 nan 0.000 0.463 206 Y N 1.027 121.326 120.300 -0.001 0.000 2.574 206 Y HA 0.109 4.670 4.550 0.018 0.000 0.294 206 Y C 1.668 177.575 175.900 0.010 0.000 1.142 206 Y CA 0.838 58.944 58.100 0.010 0.000 1.314 206 Y CB -0.825 37.646 38.460 0.019 0.000 0.991 206 Y HN 0.072 nan 8.280 nan 0.000 0.555 207 L N 0.330 121.530 121.223 -0.039 0.000 2.664 207 L HA 0.467 4.817 4.340 0.017 0.000 0.233 207 L C 1.338 178.203 176.870 -0.007 0.000 1.113 207 L CA -0.144 54.704 54.840 0.012 0.000 0.896 207 L CB -0.239 41.769 42.059 -0.084 0.000 1.163 207 L HN 0.253 nan 8.230 nan 0.000 0.497 208 A N 0.348 123.153 122.820 -0.026 0.000 2.466 208 A HA 0.006 4.336 4.320 0.017 0.000 0.238 208 A C 0.656 178.242 177.584 0.005 0.000 1.074 208 A CA -0.064 51.960 52.037 -0.021 0.000 0.774 208 A CB 0.203 19.184 19.000 -0.033 0.000 1.015 208 A HN 0.264 nan 8.150 nan 0.000 0.498 209 D N 0.072 120.472 120.400 0.000 0.000 2.123 209 D HA -0.103 4.547 4.640 0.017 0.000 0.196 209 D C 0.564 176.873 176.300 0.014 0.000 0.992 209 D CA 2.249 56.254 54.000 0.009 0.000 0.833 209 D CB -0.041 40.761 40.800 0.004 0.000 0.954 209 D HN 0.599 nan 8.370 nan 0.000 0.455 210 N N -0.970 117.735 118.700 0.008 0.000 2.664 210 N HA 0.217 4.967 4.740 0.017 0.000 0.257 210 N C -2.311 173.204 175.510 0.009 0.000 1.108 210 N CA -1.706 51.352 53.050 0.014 0.000 0.822 210 N CB 1.591 40.085 38.487 0.012 0.000 1.199 210 N HN -0.305 nan 8.380 nan 0.000 0.529 211 P HA -0.203 nan 4.420 nan 0.000 0.216 211 P C 0.893 178.196 177.300 0.005 0.000 1.154 211 P CA 1.438 64.551 63.100 0.021 0.000 0.865 211 P CB 0.298 32.031 31.700 0.054 0.000 0.789 212 A N -0.197 122.649 122.820 0.043 0.000 1.877 212 A HA -0.146 4.184 4.320 0.017 0.000 0.216 212 A C 2.340 179.884 177.584 -0.067 0.000 1.186 212 A CA 2.244 54.328 52.037 0.079 0.000 0.620 212 A CB -1.627 17.482 19.000 0.181 0.000 0.822 212 A HN 0.208 nan 8.150 nan 0.000 0.443 213 A N -0.302 122.496 122.820 -0.036 0.000 1.933 213 A HA 0.190 4.520 4.320 0.017 0.000 0.218 213 A C 2.478 179.993 177.584 -0.115 0.000 1.175 213 A CA 1.997 53.994 52.037 -0.066 0.000 0.628 213 A CB -0.925 18.059 19.000 -0.027 0.000 0.814 213 A HN 1.025 nan 8.150 nan 0.000 0.444 214 A N -0.061 122.699 122.820 -0.100 0.000 1.877 214 A HA 0.172 4.502 4.320 0.017 0.000 0.216 214 A C 2.515 180.003 177.584 -0.160 0.000 1.186 214 A CA 2.071 54.045 52.037 -0.105 0.000 0.620 214 A CB -1.031 17.923 19.000 -0.076 0.000 0.822 214 A HN 1.026 nan 8.150 nan 0.000 0.443 215 A N -0.206 122.480 122.820 -0.224 0.000 1.898 215 A HA 0.189 4.520 4.320 0.017 0.000 0.216 215 A C 2.499 179.789 177.584 -0.490 0.000 1.181 215 A CA 2.033 53.877 52.037 -0.322 0.000 0.620 215 A CB -0.997 17.795 19.000 -0.348 0.000 0.819 215 A HN 1.047 nan 8.150 nan 0.000 0.442 216 A N -0.443 121.984 122.820 -0.654 0.000 1.902 216 A HA 0.125 4.455 4.320 0.017 0.000 0.217 216 A C 2.396 179.841 177.584 -0.232 0.000 1.181 216 A CA 1.902 53.621 52.037 -0.529 0.000 0.623 216 A CB -1.352 17.431 19.000 -0.361 0.000 0.818 216 A HN 0.716 nan 8.150 nan 0.000 0.443 217 G N 0.033 108.727 108.800 -0.177 0.000 2.418 217 G HA2 -0.181 3.789 3.960 0.017 0.000 0.217 217 G HA3 -0.181 3.789 3.960 0.017 0.000 0.217 217 G C 1.522 176.366 174.900 -0.093 0.000 1.158 217 G CA 1.120 46.157 45.100 -0.105 0.000 0.771 217 G HN 0.485 nan 8.290 nan 0.000 0.545 218 I N 0.509 121.013 120.570 -0.110 0.000 2.179 218 I HA -0.126 4.054 4.170 0.017 0.000 0.242 218 I C 2.644 178.720 176.117 -0.068 0.000 1.088 218 I CA 0.867 62.118 61.300 -0.081 0.000 1.357 218 I CB -0.213 37.737 38.000 -0.083 0.000 1.051 218 I HN 0.135 nan 8.210 nan 0.000 0.409 219 I N 0.595 121.113 120.570 -0.088 0.000 2.286 219 I HA -0.272 3.908 4.170 0.017 0.000 0.248 219 I C 2.585 178.684 176.117 -0.030 0.000 1.115 219 I CA 1.226 62.498 61.300 -0.047 0.000 1.392 219 I CB -0.332 37.645 38.000 -0.040 0.000 1.065 219 I HN 0.249 nan 8.210 nan 0.000 0.418 220 E N 1.471 121.645 120.200 -0.044 0.000 2.077 220 E HA -0.216 4.144 4.350 0.017 0.000 0.193 220 E C 2.151 178.737 176.600 -0.023 0.000 0.989 220 E CA 1.918 58.302 56.400 -0.026 0.000 0.800 220 E CB -0.203 29.478 29.700 -0.032 0.000 0.746 220 E HN 0.475 nan 8.360 nan 0.000 0.452 221 S N -0.053 115.629 115.700 -0.030 0.000 2.555 221 S HA -0.073 4.407 4.470 0.017 0.000 0.230 221 S C 1.640 176.226 174.600 -0.023 0.000 0.978 221 S CA 0.742 58.926 58.200 -0.026 0.000 0.934 221 S CB -0.643 62.539 63.200 -0.030 0.000 0.766 221 S HN 0.544 nan 8.310 nan 0.000 0.533 222 I N -3.162 117.395 120.570 -0.020 0.000 3.966 222 I HA 0.437 4.617 4.170 0.017 0.000 0.324 222 I C -0.010 176.102 176.117 -0.008 0.000 1.517 222 I CA -0.988 60.302 61.300 -0.017 0.000 1.117 222 I CB 0.181 38.171 38.000 -0.016 0.000 1.190 222 I HN -0.119 nan 8.210 nan 0.000 0.466 223 K N 0.000 120.397 120.400 -0.005 0.000 2.780 223 K HA 0.000 4.330 4.320 0.017 0.000 0.191 223 K CA 0.000 56.289 56.287 0.004 0.000 0.838 223 K CB 0.000 32.503 32.500 0.005 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543