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 1w5t_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLFKDRRVFD ENYIPPELRV RRGEAEALAR IYLNRLLSGA GLSDVNMIYG DATA SEQUENCE SIGRVGIGKT TLAKFTVKRV SEAAAKEGLT VKQAYVNAFN APNLYTILSL DATA SEQUENCE IVRQTGYPIQ VRGAPALDIL KALVDNLYVE NHYLLVILDE FQSMLSSPRI DATA SEQUENCE AAEDLYTLLR VHEEIPSRDG VNRIGFLLVA SDVRALSYMR EKIPQVESQI DATA SEQUENCE GFKLHLPAYK SRELYTILEQ RAELGLRDTV WEPRHLELIS DVYGEDKGGD DATA SEQUENCE GSARRAIVAL KMACEMAEAM GRDSLSEDLV RKAVSENXXA SIQTHELEAL DATA SEQUENCE SIHELIILRL IAEATLGGME WINAGLLRQR YEDASLTMYN VKPRGYTQYH DATA SEQUENCE IYLKHLTSLG LVDAKPSXXX XXXXTTLFRL APHLPADRLI EVVDNIIQAK DATA SEQUENCE MASG 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 7 G C 0.000 174.915 174.900 0.024 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 L N 0.901 122.111 121.223 -0.022 0.000 2.375 8 L HA 0.506 4.851 4.340 0.008 0.000 0.215 8 L C 0.342 177.085 176.870 -0.213 0.000 1.108 8 L CA 0.475 55.208 54.840 -0.179 0.000 0.830 8 L CB -0.091 41.743 42.059 -0.374 0.000 0.959 8 L HN 0.178 nan 8.230 nan 0.000 0.457 9 F N -0.014 119.919 119.950 -0.028 0.000 2.394 9 F HA 0.172 4.704 4.527 0.008 0.000 0.340 9 F C 1.515 177.325 175.800 0.018 0.000 1.105 9 F CA -0.361 57.631 58.000 -0.013 0.000 1.124 9 F CB 0.858 39.828 39.000 -0.049 0.000 1.145 9 F HN -0.069 nan 8.300 nan 0.000 0.505 10 K N -0.020 120.508 120.400 0.214 0.000 2.352 10 K HA 0.113 4.438 4.320 0.008 0.000 0.194 10 K C -0.450 176.228 176.600 0.130 0.000 1.038 10 K CA 0.488 56.861 56.287 0.143 0.000 1.023 10 K CB 0.538 33.102 32.500 0.106 0.000 0.840 10 K HN 0.469 nan 8.250 nan 0.000 0.519 11 D N 0.786 121.288 120.400 0.171 0.000 2.362 11 D HA 0.164 4.809 4.640 0.008 0.000 0.232 11 D C -0.130 176.235 176.300 0.108 0.000 1.329 11 D CA -0.311 53.744 54.000 0.092 0.000 0.944 11 D CB 0.991 41.809 40.800 0.030 0.000 1.471 11 D HN 0.053 nan 8.370 nan 0.000 0.533 12 R N 1.244 121.740 120.500 -0.006 0.000 2.211 12 R HA -0.106 4.238 4.340 0.008 0.000 0.240 12 R C 1.411 177.670 176.300 -0.068 0.000 1.144 12 R CA 1.319 57.294 56.100 -0.209 0.000 0.992 12 R CB 0.297 30.320 30.300 -0.461 0.000 0.869 12 R HN 0.209 nan 8.270 nan 0.000 0.462 13 R N -0.934 119.520 120.500 -0.077 0.000 2.235 13 R HA -0.015 4.330 4.340 0.008 0.000 0.213 13 R C 1.882 178.032 176.300 -0.251 0.000 1.059 13 R CA 0.500 56.549 56.100 -0.085 0.000 0.997 13 R CB 0.050 30.332 30.300 -0.030 0.000 0.884 13 R HN 0.028 nan 8.270 nan 0.000 0.462 14 V N 0.152 119.777 119.914 -0.482 0.000 2.828 14 V HA -0.199 3.926 4.120 0.008 0.000 0.260 14 V C 1.048 176.665 176.094 -0.795 0.000 1.101 14 V CA 1.549 63.160 62.300 -1.148 0.000 1.123 14 V CB -0.426 30.883 31.823 -0.857 0.000 0.704 14 V HN 0.236 nan 8.190 nan 0.000 0.493 15 F N -1.105 118.692 119.950 -0.256 0.000 2.695 15 F HA 0.257 4.788 4.527 0.008 0.000 0.303 15 F C 0.857 176.618 175.800 -0.066 0.000 1.091 15 F CA -0.641 57.291 58.000 -0.114 0.000 1.300 15 F CB 0.032 39.000 39.000 -0.053 0.000 1.071 15 F HN 0.141 nan 8.300 nan 0.000 0.578 16 D N 0.685 121.119 120.400 0.056 0.000 2.339 16 D HA 0.024 4.669 4.640 0.008 0.000 0.245 16 D C 1.349 177.696 176.300 0.078 0.000 1.115 16 D CA 0.062 54.099 54.000 0.062 0.000 0.917 16 D CB 0.682 41.510 40.800 0.046 0.000 1.192 16 D HN 0.326 nan 8.370 nan 0.000 0.428 17 E N 0.828 121.064 120.200 0.060 0.000 2.153 17 E HA -0.217 4.138 4.350 0.008 0.000 0.194 17 E C 0.306 176.929 176.600 0.038 0.000 0.988 17 E CA 0.907 57.337 56.400 0.049 0.000 0.811 17 E CB -0.365 29.360 29.700 0.041 0.000 0.746 17 E HN 0.439 nan 8.360 nan 0.000 0.466 18 N N -0.281 118.440 118.700 0.036 0.000 2.273 18 N HA -0.027 4.718 4.740 0.008 0.000 0.231 18 N C -0.532 174.988 175.510 0.018 0.000 1.134 18 N CA -0.461 52.587 53.050 -0.003 0.000 0.856 18 N CB -0.286 38.172 38.487 -0.048 0.000 1.068 18 N HN 0.119 nan 8.380 nan 0.000 0.510 19 Y N 1.735 122.000 120.300 -0.057 0.000 2.442 19 Y HA 0.254 4.808 4.550 0.008 0.000 0.330 19 Y C -0.340 175.520 175.900 -0.066 0.000 1.129 19 Y CA -0.707 57.355 58.100 -0.063 0.000 1.365 19 Y CB 0.471 38.884 38.460 -0.078 0.000 1.233 19 Y HN 0.025 nan 8.280 nan 0.000 0.529 20 I N 9.231 129.370 120.570 -0.719 0.000 2.339 20 I HA 0.278 4.453 4.170 0.008 0.000 0.290 20 I C -2.266 173.326 176.117 -0.876 0.000 0.994 20 I CA -2.549 58.417 61.300 -0.557 0.000 1.191 20 I CB 1.038 38.882 38.000 -0.259 0.000 1.343 20 I HN 0.541 nan 8.210 nan 0.000 0.458 21 P HA 0.208 nan 4.420 nan 0.000 0.272 21 P C -2.056 175.178 177.300 -0.109 0.000 1.223 21 P CA -1.232 61.689 63.100 -0.299 0.000 0.784 21 P CB 0.023 31.668 31.700 -0.092 0.000 0.923 22 P HA -0.038 nan 4.420 nan 0.000 0.226 22 P C 0.173 177.601 177.300 0.213 0.000 1.153 22 P CA 1.447 64.595 63.100 0.080 0.000 0.777 22 P CB 0.662 32.398 31.700 0.061 0.000 0.794 23 E N -1.022 119.248 120.200 0.117 0.000 2.383 23 E HA 0.468 4.822 4.350 0.008 0.000 0.275 23 E C -0.871 175.547 176.600 -0.304 0.000 0.918 23 E CA -0.916 55.524 56.400 0.067 0.000 0.764 23 E CB 2.104 31.833 29.700 0.049 0.000 1.252 23 E HN -0.074 nan 8.360 nan 0.000 0.449 24 L N 2.279 123.156 121.223 -0.577 0.000 2.309 24 L HA 0.471 4.815 4.340 0.008 0.000 0.282 24 L C 1.188 177.911 176.870 -0.245 0.000 1.036 24 L CA -0.303 54.212 54.840 -0.541 0.000 0.806 24 L CB 1.085 42.694 42.059 -0.751 0.000 1.220 24 L HN 0.442 nan 8.230 nan 0.000 0.429 25 R N 1.549 121.936 120.500 -0.188 0.000 2.404 25 R HA 0.297 4.642 4.340 0.008 0.000 0.237 25 R C -0.716 175.534 176.300 -0.082 0.000 0.907 25 R CA 0.072 56.109 56.100 -0.106 0.000 1.063 25 R CB 1.125 31.372 30.300 -0.089 0.000 1.134 25 R HN 0.347 nan 8.270 nan 0.000 0.529 26 V N 1.431 121.282 119.914 -0.105 0.000 2.789 26 V HA 0.310 4.434 4.120 0.008 0.000 0.311 26 V C -0.041 176.034 176.094 -0.032 0.000 1.073 26 V CA -0.995 61.276 62.300 -0.047 0.000 0.921 26 V CB 2.034 33.812 31.823 -0.075 0.000 1.009 26 V HN 0.247 nan 8.190 nan 0.000 0.426 27 R N 1.466 121.979 120.500 0.021 0.000 3.936 27 R HA -0.187 4.158 4.340 0.008 0.000 0.366 27 R C 1.523 177.820 176.300 -0.006 0.000 1.158 27 R CA 1.257 57.367 56.100 0.018 0.000 0.969 27 R CB -1.777 28.546 30.300 0.038 0.000 1.504 27 R HN 0.890 nan 8.270 nan 0.000 0.538 28 R N 0.772 121.259 120.500 -0.022 0.000 2.073 28 R HA -0.089 4.256 4.340 0.008 0.000 0.234 28 R C 2.054 178.388 176.300 0.056 0.000 1.134 28 R CA 2.101 58.199 56.100 -0.003 0.000 0.952 28 R CB -0.483 29.810 30.300 -0.011 0.000 0.850 28 R HN 0.337 nan 8.270 nan 0.000 0.433 29 G N 1.661 110.489 108.800 0.047 0.000 2.418 29 G HA2 -0.266 3.699 3.960 0.008 0.000 0.217 29 G HA3 -0.266 3.699 3.960 0.008 0.000 0.217 29 G C 1.215 176.164 174.900 0.082 0.000 1.158 29 G CA 0.864 46.000 45.100 0.059 0.000 0.771 29 G HN 0.493 nan 8.290 nan 0.000 0.545 30 E N 1.447 121.696 120.200 0.083 0.000 2.110 30 E HA -0.064 4.291 4.350 0.008 0.000 0.193 30 E C 2.672 179.359 176.600 0.144 0.000 0.988 30 E CA 1.107 57.575 56.400 0.113 0.000 0.804 30 E CB -0.936 28.805 29.700 0.068 0.000 0.745 30 E HN 0.395 nan 8.360 nan 0.000 0.458 31 A N 2.101 125.007 122.820 0.143 0.000 1.930 31 A HA -0.170 4.155 4.320 0.008 0.000 0.217 31 A C 2.118 179.812 177.584 0.184 0.000 1.175 31 A CA 1.278 53.439 52.037 0.207 0.000 0.627 31 A CB -0.262 18.931 19.000 0.322 0.000 0.815 31 A HN 0.148 nan 8.150 nan 0.000 0.443 32 E N 0.118 120.404 120.200 0.144 0.000 2.106 32 E HA -0.126 4.229 4.350 0.008 0.000 0.192 32 E C 2.310 178.951 176.600 0.068 0.000 0.984 32 E CA 1.108 57.567 56.400 0.098 0.000 0.806 32 E CB -0.435 29.309 29.700 0.073 0.000 0.750 32 E HN 0.595 nan 8.360 nan 0.000 0.458 33 A N 1.658 124.522 122.820 0.075 0.000 1.898 33 A HA -0.107 4.218 4.320 0.008 0.000 0.216 33 A C 2.328 179.920 177.584 0.013 0.000 1.181 33 A CA 0.862 52.910 52.037 0.018 0.000 0.620 33 A CB -0.660 18.378 19.000 0.063 0.000 0.819 33 A HN 0.127 nan 8.150 nan 0.000 0.442 34 L N -0.864 120.448 121.223 0.149 0.000 2.027 34 L HA -0.190 4.155 4.340 0.008 0.000 0.206 34 L C 3.143 180.119 176.870 0.176 0.000 1.074 34 L CA 1.083 56.034 54.840 0.185 0.000 0.745 34 L CB -0.522 41.703 42.059 0.276 0.000 0.898 34 L HN 0.466 nan 8.230 nan 0.000 0.433 35 A N -0.379 122.550 122.820 0.183 0.000 1.883 35 A HA -0.235 4.090 4.320 0.008 0.000 0.217 35 A C 2.280 179.933 177.584 0.115 0.000 1.186 35 A CA 1.423 53.568 52.037 0.181 0.000 0.624 35 A CB -0.476 18.577 19.000 0.089 0.000 0.822 35 A HN 0.228 nan 8.150 nan 0.000 0.444 36 R N -0.287 120.231 120.500 0.031 0.000 2.105 36 R HA -0.084 4.261 4.340 0.008 0.000 0.239 36 R C 1.878 178.133 176.300 -0.075 0.000 1.135 36 R CA 1.435 57.519 56.100 -0.026 0.000 0.967 36 R CB -1.071 29.199 30.300 -0.051 0.000 0.861 36 R HN 0.686 nan 8.270 nan 0.000 0.442 37 I N -0.601 119.877 120.570 -0.154 0.000 2.226 37 I HA -0.307 3.868 4.170 0.008 0.000 0.245 37 I C 1.843 177.825 176.117 -0.224 0.000 1.100 37 I CA 1.335 62.482 61.300 -0.254 0.000 1.374 37 I CB -0.331 37.435 38.000 -0.391 0.000 1.057 37 I HN 0.110 nan 8.210 nan 0.000 0.413 38 Y N -0.486 119.800 120.300 -0.023 0.000 2.089 38 Y HA -0.264 4.290 4.550 0.008 0.000 0.282 38 Y C 2.388 178.250 175.900 -0.063 0.000 1.139 38 Y CA 0.780 58.860 58.100 -0.033 0.000 1.123 38 Y CB -0.506 37.937 38.460 -0.029 0.000 0.980 38 Y HN 0.009 nan 8.280 nan 0.000 0.493 39 L N 0.729 122.009 121.223 0.095 0.000 2.043 39 L HA -0.267 4.078 4.340 0.008 0.000 0.212 39 L C 1.738 178.591 176.870 -0.029 0.000 1.075 39 L CA 1.668 56.510 54.840 0.004 0.000 0.752 39 L CB -1.623 40.433 42.059 -0.006 0.000 0.891 39 L HN 0.353 nan 8.230 nan 0.000 0.432 40 N N -0.726 117.953 118.700 -0.035 0.000 2.060 40 N HA -0.292 4.453 4.740 0.008 0.000 0.195 40 N C 1.930 177.414 175.510 -0.043 0.000 1.028 40 N CA 1.518 54.540 53.050 -0.046 0.000 0.861 40 N CB -0.119 38.330 38.487 -0.064 0.000 1.029 40 N HN 0.210 nan 8.380 nan 0.000 0.428 41 R N 1.156 121.634 120.500 -0.037 0.000 2.081 41 R HA 0.014 4.358 4.340 0.008 0.000 0.235 41 R C 2.127 178.398 176.300 -0.048 0.000 1.131 41 R CA 0.919 57.002 56.100 -0.029 0.000 0.960 41 R CB -0.349 29.947 30.300 -0.007 0.000 0.856 41 R HN 0.238 nan 8.270 nan 0.000 0.436 42 L N -0.298 120.882 121.223 -0.073 0.000 2.095 42 L HA -0.039 4.306 4.340 0.008 0.000 0.204 42 L C 1.284 178.071 176.870 -0.140 0.000 1.080 42 L CA 1.129 55.874 54.840 -0.158 0.000 0.759 42 L CB -0.164 41.761 42.059 -0.223 0.000 0.914 42 L HN 0.296 nan 8.230 nan 0.000 0.439 43 L N -0.096 121.070 121.223 -0.095 0.000 2.552 43 L HA -0.021 4.324 4.340 0.008 0.000 0.227 43 L C 2.336 179.176 176.870 -0.049 0.000 1.146 43 L CA 1.247 56.043 54.840 -0.072 0.000 0.858 43 L CB -0.670 41.355 42.059 -0.057 0.000 0.969 43 L HN 0.311 nan 8.230 nan 0.000 0.451 44 S N -1.709 113.964 115.700 -0.044 0.000 2.582 44 S HA 0.341 4.816 4.470 0.008 0.000 0.234 44 S C 1.438 176.026 174.600 -0.020 0.000 0.961 44 S CA 0.195 58.377 58.200 -0.029 0.000 0.953 44 S CB -0.102 63.082 63.200 -0.026 0.000 0.800 44 S HN 0.469 nan 8.310 nan 0.000 0.471 45 G N 0.471 109.257 108.800 -0.024 0.000 2.162 45 G HA2 -0.250 3.715 3.960 0.008 0.000 0.260 45 G HA3 -0.250 3.715 3.960 0.008 0.000 0.260 45 G C 0.736 175.642 174.900 0.010 0.000 0.976 45 G CA -0.041 45.059 45.100 -0.001 0.000 0.655 45 G HN 1.395 nan 8.290 nan 0.000 0.533 46 A N -0.177 122.640 122.820 -0.006 0.000 2.307 46 A HA 0.639 4.964 4.320 0.008 0.000 0.218 46 A C 2.266 179.853 177.584 0.006 0.000 1.228 46 A CA 1.531 53.568 52.037 0.001 0.000 0.857 46 A CB -0.496 18.500 19.000 -0.006 0.000 0.897 46 A HN 2.577 nan 8.150 nan 0.000 0.495 47 G N -0.833 107.973 108.800 0.010 0.000 2.562 47 G HA2 -0.184 3.781 3.960 0.008 0.000 0.250 47 G HA3 -0.184 3.781 3.960 0.008 0.000 0.250 47 G C -0.358 174.537 174.900 -0.008 0.000 1.269 47 G CA 0.023 45.162 45.100 0.064 0.000 0.919 47 G HN 0.812 nan 8.290 nan 0.000 0.574 48 L N 1.250 122.516 121.223 0.073 0.000 2.376 48 L HA 0.626 4.970 4.340 0.008 0.000 0.275 48 L C 0.929 177.856 176.870 0.095 0.000 0.987 48 L CA 0.203 55.095 54.840 0.088 0.000 0.828 48 L CB 2.133 44.272 42.059 0.135 0.000 1.249 48 L HN 1.355 nan 8.230 nan 0.000 0.409 49 S N -0.562 115.232 115.700 0.156 0.000 2.475 49 S HA 0.131 4.606 4.470 0.008 0.000 0.270 49 S C -0.042 174.721 174.600 0.271 0.000 1.026 49 S CA -0.603 57.748 58.200 0.251 0.000 1.437 49 S CB 0.195 63.502 63.200 0.178 0.000 1.215 49 S HN 0.508 nan 8.310 nan 0.000 0.648 50 D N 2.067 122.608 120.400 0.236 0.000 2.399 50 D HA 0.352 4.997 4.640 0.008 0.000 0.241 50 D C -0.610 175.872 176.300 0.303 0.000 1.133 50 D CA 0.488 54.601 54.000 0.187 0.000 0.890 50 D CB 1.747 42.551 40.800 0.007 0.000 1.201 50 D HN 0.124 nan 8.370 nan 0.000 0.432 51 V N 3.792 123.828 119.914 0.203 0.000 2.407 51 V HA 0.270 4.394 4.120 0.008 0.000 0.291 51 V C 0.064 176.230 176.094 0.120 0.000 1.018 51 V CA -0.812 61.617 62.300 0.215 0.000 0.842 51 V CB 1.532 33.419 31.823 0.106 0.000 0.996 51 V HN 0.448 nan 8.190 nan 0.000 0.426 52 N N 4.276 123.075 118.700 0.164 0.000 2.381 52 N HA 0.693 5.438 4.740 0.008 0.000 0.294 52 N C -0.897 174.657 175.510 0.074 0.000 1.216 52 N CA -0.686 52.430 53.050 0.109 0.000 0.803 52 N CB 2.670 41.226 38.487 0.114 0.000 1.372 52 N HN 0.644 nan 8.380 nan 0.000 0.500 53 M N 1.061 120.684 119.600 0.039 0.000 2.518 53 M HA 0.547 5.032 4.480 0.008 0.000 0.300 53 M C -1.774 174.559 176.300 0.056 0.000 1.175 53 M CA -0.587 54.732 55.300 0.032 0.000 0.890 53 M CB 1.941 34.551 32.600 0.017 0.000 1.710 53 M HN 0.448 nan 8.290 nan 0.000 0.453 54 I N 4.706 125.323 120.570 0.078 0.000 2.406 54 I HA 0.455 4.630 4.170 0.008 0.000 0.290 54 I C -1.352 174.854 176.117 0.148 0.000 0.999 54 I CA -0.735 60.592 61.300 0.045 0.000 1.124 54 I CB 1.552 39.568 38.000 0.027 0.000 1.289 54 I HN 0.716 nan 8.210 nan 0.000 0.441 55 Y N 3.803 124.097 120.300 -0.010 0.000 2.605 55 Y HA 0.942 5.497 4.550 0.008 0.000 0.343 55 Y C -0.057 175.846 175.900 0.006 0.000 1.036 55 Y CA -1.089 57.023 58.100 0.021 0.000 1.065 55 Y CB 1.275 39.767 38.460 0.053 0.000 1.288 55 Y HN 0.499 nan 8.280 nan 0.000 0.481 56 G N 0.293 109.146 108.800 0.088 0.000 2.597 56 G HA2 0.493 4.458 3.960 0.008 0.000 0.317 56 G HA3 0.493 4.458 3.960 0.008 0.000 0.317 56 G C -1.172 173.784 174.900 0.094 0.000 1.230 56 G CA -1.264 43.794 45.100 -0.069 0.000 0.996 56 G HN 0.706 nan 8.290 nan 0.000 0.490 57 S N -0.792 114.897 115.700 -0.019 0.000 2.568 57 S HA 0.070 4.545 4.470 0.008 0.000 0.282 57 S C 0.503 175.167 174.600 0.106 0.000 1.338 57 S CA -0.230 58.060 58.200 0.149 0.000 1.045 57 S CB 0.919 64.139 63.200 0.032 0.000 0.873 57 S HN 0.519 nan 8.310 nan 0.000 0.516 58 I N 2.260 122.902 120.570 0.121 0.000 2.598 58 I HA 0.361 4.536 4.170 0.008 0.000 0.284 58 I C 1.248 177.400 176.117 0.059 0.000 1.140 58 I CA 1.127 62.477 61.300 0.084 0.000 1.420 58 I CB -0.187 37.853 38.000 0.066 0.000 1.387 58 I HN 0.899 nan 8.210 nan 0.000 0.553 59 G N 5.689 114.525 108.800 0.061 0.000 2.212 59 G HA2 -0.252 3.713 3.960 0.008 0.000 0.266 59 G HA3 -0.252 3.713 3.960 0.008 0.000 0.266 59 G C 0.354 175.297 174.900 0.072 0.000 0.978 59 G CA -0.195 44.950 45.100 0.074 0.000 0.632 59 G HN 0.554 nan 8.290 nan 0.000 0.537 60 R N 0.223 120.736 120.500 0.022 0.000 2.357 60 R HA 0.617 4.962 4.340 0.008 0.000 0.296 60 R C 0.492 176.790 176.300 -0.003 0.000 1.052 60 R CA 0.141 56.227 56.100 -0.025 0.000 0.988 60 R CB 1.453 31.694 30.300 -0.100 0.000 1.025 60 R HN 0.896 nan 8.270 nan 0.000 0.469 61 V N -2.013 117.903 119.914 0.002 0.000 2.914 61 V HA 0.830 4.955 4.120 0.008 0.000 0.314 61 V C 0.743 176.842 176.094 0.008 0.000 1.084 61 V CA -0.211 62.099 62.300 0.016 0.000 0.963 61 V CB 1.738 33.586 31.823 0.042 0.000 1.025 61 V HN 0.888 nan 8.190 nan 0.000 0.432 62 G N 2.598 111.412 108.800 0.023 0.000 2.182 62 G HA2 -0.196 3.768 3.960 0.008 0.000 0.248 62 G HA3 -0.196 3.768 3.960 0.008 0.000 0.248 62 G C 0.170 175.122 174.900 0.087 0.000 1.042 62 G CA 0.533 45.660 45.100 0.046 0.000 0.775 62 G HN 2.042 nan 8.290 nan 0.000 0.501 63 I N -3.615 116.967 120.570 0.020 0.000 3.927 63 I HA 0.569 4.744 4.170 0.008 0.000 0.332 63 I C 1.422 177.506 176.117 -0.055 0.000 1.485 63 I CA 0.225 61.473 61.300 -0.088 0.000 1.131 63 I CB 0.254 38.070 38.000 -0.307 0.000 1.092 63 I HN 1.063 nan 8.210 nan 0.000 0.410 64 G N 1.993 110.836 108.800 0.072 0.000 2.159 64 G HA2 -0.267 3.698 3.960 0.008 0.000 0.227 64 G HA3 -0.267 3.698 3.960 0.008 0.000 0.227 64 G C 0.807 175.720 174.900 0.022 0.000 0.986 64 G CA 0.361 45.511 45.100 0.083 0.000 0.651 64 G HN 0.459 nan 8.290 nan 0.000 0.523 65 K N -0.246 120.153 120.400 -0.002 0.000 2.001 65 K HA -0.126 4.199 4.320 0.008 0.000 0.214 65 K C 2.610 179.239 176.600 0.047 0.000 1.050 65 K CA 2.151 58.444 56.287 0.009 0.000 0.934 65 K CB -0.415 32.093 32.500 0.014 0.000 0.718 65 K HN 0.371 nan 8.250 nan 0.000 0.443 66 T N 0.540 115.127 114.554 0.055 0.000 2.737 66 T HA -0.115 4.239 4.350 0.008 0.000 0.265 66 T C 2.006 176.722 174.700 0.026 0.000 1.038 66 T CA 1.777 63.917 62.100 0.066 0.000 1.144 66 T CB -0.403 68.498 68.868 0.055 0.000 0.866 66 T HN 0.279 nan 8.240 nan 0.000 0.434 67 T N 2.537 117.099 114.554 0.013 0.000 2.684 67 T HA -0.080 4.275 4.350 0.008 0.000 0.267 67 T C 1.895 176.626 174.700 0.051 0.000 1.036 67 T CA 1.003 63.105 62.100 0.004 0.000 1.148 67 T CB -0.534 68.326 68.868 -0.013 0.000 0.863 67 T HN 0.094 nan 8.240 nan 0.000 0.436 68 L N 1.369 122.626 121.223 0.056 0.000 2.042 68 L HA -0.002 4.342 4.340 0.008 0.000 0.210 68 L C 2.572 179.524 176.870 0.136 0.000 1.076 68 L CA 2.006 56.903 54.840 0.094 0.000 0.749 68 L CB -1.114 40.981 42.059 0.060 0.000 0.893 68 L HN 0.237 nan 8.230 nan 0.000 0.432 69 A N -0.877 122.006 122.820 0.106 0.000 1.898 69 A HA -0.205 4.120 4.320 0.008 0.000 0.216 69 A C 2.340 179.979 177.584 0.092 0.000 1.181 69 A CA 1.870 53.976 52.037 0.115 0.000 0.620 69 A CB -0.442 18.638 19.000 0.133 0.000 0.819 69 A HN 0.498 nan 8.150 nan 0.000 0.442 70 K N -1.667 118.770 120.400 0.061 0.000 2.103 70 K HA -0.012 4.312 4.320 0.008 0.000 0.204 70 K C 1.751 178.364 176.600 0.022 0.000 1.052 70 K CA 1.278 57.566 56.287 0.001 0.000 0.945 70 K CB -0.286 32.157 32.500 -0.094 0.000 0.722 70 K HN 0.477 nan 8.250 nan 0.000 0.443 71 F N 2.122 122.032 119.950 -0.067 0.000 2.134 71 F HA -0.240 4.292 4.527 0.009 0.000 0.299 71 F C 2.123 177.900 175.800 -0.038 0.000 1.097 71 F CA 1.555 59.515 58.000 -0.066 0.000 1.264 71 F CB -0.345 38.618 39.000 -0.061 0.000 1.001 71 F HN -0.083 nan 8.300 nan 0.000 0.479 72 T N -0.072 114.537 114.554 0.092 0.000 2.708 72 T HA -0.166 4.188 4.350 0.008 0.000 0.266 72 T C 2.148 176.792 174.700 -0.093 0.000 1.037 72 T CA 1.680 63.800 62.100 0.034 0.000 1.146 72 T CB -0.593 68.362 68.868 0.145 0.000 0.865 72 T HN 0.117 nan 8.240 nan 0.000 0.435 73 V N 1.436 121.291 119.914 -0.099 0.000 2.407 73 V HA -0.154 3.970 4.120 0.008 0.000 0.248 73 V C 2.481 178.465 176.094 -0.185 0.000 1.055 73 V CA 1.595 63.802 62.300 -0.155 0.000 1.049 73 V CB -0.518 31.229 31.823 -0.126 0.000 0.662 73 V HN 0.442 nan 8.190 nan 0.000 0.455 74 K N -0.128 120.139 120.400 -0.221 0.000 2.032 74 K HA -0.222 4.103 4.320 0.008 0.000 0.209 74 K C 2.471 178.886 176.600 -0.310 0.000 1.048 74 K CA 1.431 57.556 56.287 -0.271 0.000 0.927 74 K CB -0.099 32.206 32.500 -0.324 0.000 0.712 74 K HN 0.236 nan 8.250 nan 0.000 0.441 75 R N 0.457 120.708 120.500 -0.413 0.000 2.091 75 R HA -0.105 4.239 4.340 0.008 0.000 0.238 75 R C 2.364 178.559 176.300 -0.175 0.000 1.136 75 R CA 1.160 57.069 56.100 -0.318 0.000 0.959 75 R CB -1.004 29.094 30.300 -0.336 0.000 0.856 75 R HN 0.152 nan 8.270 nan 0.000 0.437 76 V N 0.740 120.570 119.914 -0.141 0.000 2.282 76 V HA -0.274 3.851 4.120 0.008 0.000 0.249 76 V C 2.572 178.596 176.094 -0.117 0.000 1.057 76 V CA 2.206 64.445 62.300 -0.102 0.000 1.032 76 V CB -0.681 31.072 31.823 -0.117 0.000 0.645 76 V HN 0.348 nan 8.190 nan 0.000 0.447 77 S N -0.467 115.152 115.700 -0.136 0.000 2.359 77 S HA -0.255 4.219 4.470 0.008 0.000 0.224 77 S C 1.948 176.483 174.600 -0.108 0.000 1.035 77 S CA 2.112 60.239 58.200 -0.121 0.000 1.018 77 S CB -0.290 62.832 63.200 -0.130 0.000 0.876 77 S HN 0.831 nan 8.310 nan 0.000 0.448 78 E N 1.239 121.365 120.200 -0.123 0.000 2.058 78 E HA -0.122 4.232 4.350 0.008 0.000 0.194 78 E C 2.348 178.900 176.600 -0.079 0.000 0.997 78 E CA 1.177 57.516 56.400 -0.101 0.000 0.801 78 E CB -0.425 29.208 29.700 -0.111 0.000 0.746 78 E HN 0.569 nan 8.360 nan 0.000 0.450 79 A N 1.633 124.403 122.820 -0.082 0.000 1.972 79 A HA -0.010 4.315 4.320 0.008 0.000 0.219 79 A C 2.430 179.977 177.584 -0.061 0.000 1.169 79 A CA 1.592 53.592 52.037 -0.063 0.000 0.635 79 A CB -0.575 18.391 19.000 -0.056 0.000 0.810 79 A HN 0.314 nan 8.150 nan 0.000 0.446 80 A N -0.383 122.393 122.820 -0.074 0.000 1.968 80 A HA 0.310 4.635 4.320 0.008 0.000 0.217 80 A C 2.400 179.951 177.584 -0.055 0.000 1.169 80 A CA 1.557 53.547 52.037 -0.079 0.000 0.638 80 A CB -0.745 18.191 19.000 -0.108 0.000 0.812 80 A HN 0.938 nan 8.150 nan 0.000 0.446 81 A N 0.115 122.905 122.820 -0.051 0.000 1.930 81 A HA -0.117 4.208 4.320 0.008 0.000 0.217 81 A C 2.018 179.585 177.584 -0.028 0.000 1.175 81 A CA 1.756 53.771 52.037 -0.036 0.000 0.627 81 A CB -0.386 18.588 19.000 -0.043 0.000 0.815 81 A HN 0.500 nan 8.150 nan 0.000 0.443 82 K N -0.016 120.365 120.400 -0.033 0.000 2.160 82 K HA -0.133 4.192 4.320 0.008 0.000 0.206 82 K C 1.111 177.699 176.600 -0.020 0.000 1.047 82 K CA 1.465 57.737 56.287 -0.025 0.000 0.930 82 K CB 0.002 32.486 32.500 -0.027 0.000 0.720 82 K HN 0.425 nan 8.250 nan 0.000 0.450 83 E N -0.699 119.486 120.200 -0.024 0.000 2.465 83 E HA 0.062 4.416 4.350 0.008 0.000 0.191 83 E C 0.776 177.372 176.600 -0.007 0.000 1.053 83 E CA 0.521 56.910 56.400 -0.019 0.000 0.869 83 E CB 0.773 30.455 29.700 -0.030 0.000 0.977 83 E HN 0.440 nan 8.360 nan 0.000 0.483 84 G N 1.634 110.432 108.800 -0.004 0.000 2.153 84 G HA2 -0.316 3.649 3.960 0.008 0.000 0.252 84 G HA3 -0.316 3.649 3.960 0.008 0.000 0.252 84 G C 0.902 175.824 174.900 0.037 0.000 0.994 84 G CA 0.612 45.720 45.100 0.013 0.000 0.698 84 G HN 0.351 nan 8.290 nan 0.000 0.521 85 L N -0.513 120.729 121.223 0.033 0.000 2.068 85 L HA 0.165 4.510 4.340 0.008 0.000 0.204 85 L C 1.476 178.460 176.870 0.190 0.000 1.076 85 L CA 1.581 56.477 54.840 0.093 0.000 0.753 85 L CB -0.325 41.724 42.059 -0.017 0.000 0.910 85 L HN 0.467 nan 8.230 nan 0.000 0.439 86 T N -0.243 114.369 114.554 0.095 0.000 2.591 86 T HA -0.076 4.279 4.350 0.008 0.000 0.505 86 T C -0.623 174.127 174.700 0.083 0.000 0.818 86 T CA 0.261 62.384 62.100 0.039 0.000 2.679 86 T CB -1.258 67.586 68.868 -0.040 0.000 1.740 86 T HN 0.205 nan 8.240 nan 0.000 0.573 87 V N 2.976 122.887 119.914 -0.005 0.000 2.409 87 V HA 0.751 4.876 4.120 0.008 0.000 0.291 87 V C 0.189 176.231 176.094 -0.087 0.000 1.020 87 V CA -0.881 61.420 62.300 0.001 0.000 0.848 87 V CB 1.578 33.390 31.823 -0.019 0.000 0.990 87 V HN 0.627 nan 8.190 nan 0.000 0.430 88 K N 4.892 125.237 120.400 -0.091 0.000 2.098 88 K HA 0.554 4.879 4.320 0.008 0.000 0.257 88 K C -0.863 175.673 176.600 -0.106 0.000 0.999 88 K CA -0.560 55.651 56.287 -0.127 0.000 0.924 88 K CB 1.493 33.900 32.500 -0.155 0.000 1.028 88 K HN 0.834 nan 8.250 nan 0.000 0.466 89 Q N 0.133 119.869 119.800 -0.106 0.000 2.337 89 Q HA 0.623 4.968 4.340 0.008 0.000 0.266 89 Q C -1.237 174.729 176.000 -0.057 0.000 1.023 89 Q CA -0.956 54.795 55.803 -0.086 0.000 0.829 89 Q CB 2.297 30.985 28.738 -0.083 0.000 1.306 89 Q HN 0.715 nan 8.270 nan 0.000 0.449 90 A N 2.174 124.975 122.820 -0.033 0.000 2.393 90 A HA 0.636 4.960 4.320 0.008 0.000 0.306 90 A C -2.116 175.509 177.584 0.068 0.000 1.050 90 A CA -0.541 51.497 52.037 0.002 0.000 0.724 90 A CB 1.139 20.122 19.000 -0.029 0.000 1.248 90 A HN 0.709 nan 8.150 nan 0.000 0.424 91 Y N 2.086 122.370 120.300 -0.027 0.000 2.331 91 Y HA 0.606 5.161 4.550 0.008 0.000 0.334 91 Y C -1.270 174.637 175.900 0.011 0.000 0.960 91 Y CA -0.703 57.392 58.100 -0.007 0.000 1.130 91 Y CB 1.854 40.307 38.460 -0.013 0.000 1.164 91 Y HN 0.511 nan 8.280 nan 0.000 0.458 92 V N 6.203 125.725 119.914 -0.653 0.000 2.525 92 V HA 0.289 4.414 4.120 0.008 0.000 0.299 92 V C -0.704 175.012 176.094 -0.630 0.000 1.034 92 V CA -1.143 60.877 62.300 -0.467 0.000 0.863 92 V CB 1.640 33.356 31.823 -0.178 0.000 0.999 92 V HN 0.790 nan 8.190 nan 0.000 0.423 93 N N 3.214 121.662 118.700 -0.420 0.000 2.420 93 N HA 0.338 5.082 4.740 0.008 0.000 0.249 93 N C 0.791 176.258 175.510 -0.073 0.000 1.033 93 N CA 0.178 53.105 53.050 -0.205 0.000 0.944 93 N CB 2.024 40.519 38.487 0.014 0.000 1.113 93 N HN 0.823 nan 8.380 nan 0.000 0.502 94 A N 4.275 127.041 122.820 -0.090 0.000 2.206 94 A HA 0.004 4.329 4.320 0.008 0.000 0.211 94 A C 1.393 179.026 177.584 0.082 0.000 1.158 94 A CA 0.293 52.315 52.037 -0.026 0.000 0.761 94 A CB -0.464 18.504 19.000 -0.053 0.000 0.801 94 A HN 0.631 nan 8.150 nan 0.000 0.473 95 F N 1.090 121.023 119.950 -0.029 0.000 2.161 95 F HA -0.128 4.404 4.527 0.007 0.000 0.300 95 F C 1.792 177.580 175.800 -0.019 0.000 1.089 95 F CA 0.784 58.768 58.000 -0.027 0.000 1.282 95 F CB -0.581 38.410 39.000 -0.016 0.000 1.010 95 F HN 0.356 nan 8.300 nan 0.000 0.485 96 N N -0.168 118.649 118.700 0.196 0.000 2.362 96 N HA 0.243 4.988 4.740 0.008 0.000 0.204 96 N C -0.193 175.358 175.510 0.068 0.000 1.166 96 N CA 0.427 53.541 53.050 0.107 0.000 0.831 96 N CB 0.269 38.813 38.487 0.095 0.000 1.008 96 N HN 0.035 nan 8.380 nan 0.000 0.472 97 A N 1.099 123.960 122.820 0.069 0.000 2.741 97 A HA 0.278 4.603 4.320 0.008 0.000 0.298 97 A C -1.860 175.753 177.584 0.049 0.000 1.153 97 A CA -0.843 51.225 52.037 0.052 0.000 0.816 97 A CB 1.021 20.042 19.000 0.035 0.000 1.396 97 A HN -0.116 nan 8.150 nan 0.000 0.407 98 P HA -0.162 nan 4.420 nan 0.000 0.216 98 P C 0.224 177.546 177.300 0.038 0.000 1.153 98 P CA 1.801 64.924 63.100 0.037 0.000 0.858 98 P CB -0.100 31.620 31.700 0.034 0.000 0.789 99 N N -2.118 116.619 118.700 0.061 0.000 2.469 99 N HA 0.211 4.955 4.740 0.008 0.000 0.286 99 N C 0.412 175.972 175.510 0.083 0.000 1.275 99 N CA -0.907 52.186 53.050 0.072 0.000 0.790 99 N CB 0.041 38.586 38.487 0.096 0.000 1.446 99 N HN -0.272 nan 8.380 nan 0.000 0.501 100 L N -0.251 121.022 121.223 0.084 0.000 2.131 100 L HA 0.003 4.348 4.340 0.008 0.000 0.210 100 L C 1.831 178.756 176.870 0.091 0.000 1.092 100 L CA 1.542 56.428 54.840 0.076 0.000 0.759 100 L CB -0.898 41.205 42.059 0.073 0.000 0.903 100 L HN 0.744 nan 8.230 nan 0.000 0.435 101 Y N -0.324 119.992 120.300 0.025 0.000 2.165 101 Y HA -0.295 4.260 4.550 0.008 0.000 0.286 101 Y C 2.298 178.215 175.900 0.028 0.000 1.155 101 Y CA 2.421 60.537 58.100 0.027 0.000 1.164 101 Y CB -0.486 37.987 38.460 0.021 0.000 0.978 101 Y HN 0.187 nan 8.280 nan 0.000 0.513 102 T N 0.966 115.586 114.554 0.110 0.000 2.812 102 T HA -0.130 4.225 4.350 0.008 0.000 0.264 102 T C 1.928 176.604 174.700 -0.040 0.000 1.042 102 T CA 1.692 63.810 62.100 0.029 0.000 1.140 102 T CB -0.436 68.498 68.868 0.110 0.000 0.870 102 T HN 0.325 nan 8.240 nan 0.000 0.445 103 I N 1.061 121.627 120.570 -0.007 0.000 2.145 103 I HA -0.211 3.964 4.170 0.008 0.000 0.244 103 I C 2.300 178.398 176.117 -0.032 0.000 1.075 103 I CA 1.406 62.701 61.300 -0.008 0.000 1.332 103 I CB -0.426 37.587 38.000 0.021 0.000 1.033 103 I HN 0.200 nan 8.210 nan 0.000 0.410 104 L N 0.100 121.286 121.223 -0.062 0.000 2.046 104 L HA -0.206 4.139 4.340 0.008 0.000 0.208 104 L C 2.749 179.541 176.870 -0.130 0.000 1.077 104 L CA 1.827 56.620 54.840 -0.079 0.000 0.747 104 L CB -0.693 41.313 42.059 -0.089 0.000 0.896 104 L HN 0.417 nan 8.230 nan 0.000 0.432 105 S N -0.398 115.162 115.700 -0.234 0.000 2.428 105 S HA -0.077 4.398 4.470 0.008 0.000 0.230 105 S C 1.933 176.476 174.600 -0.096 0.000 1.014 105 S CA 0.461 58.537 58.200 -0.207 0.000 0.957 105 S CB -0.501 62.504 63.200 -0.325 0.000 0.784 105 S HN 0.324 nan 8.310 nan 0.000 0.499 106 L N 0.787 121.966 121.223 -0.073 0.000 2.046 106 L HA -0.034 4.311 4.340 0.008 0.000 0.208 106 L C 2.579 179.432 176.870 -0.028 0.000 1.077 106 L CA 1.391 56.210 54.840 -0.034 0.000 0.747 106 L CB -0.622 41.424 42.059 -0.021 0.000 0.896 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 I N -0.544 120.010 120.570 -0.028 0.000 2.226 107 I HA -0.280 3.895 4.170 0.008 0.000 0.245 107 I C 2.627 178.730 176.117 -0.024 0.000 1.100 107 I CA 1.526 62.816 61.300 -0.018 0.000 1.374 107 I CB -0.402 37.601 38.000 0.004 0.000 1.057 107 I HN 0.202 nan 8.210 nan 0.000 0.413 108 V N 0.438 120.342 119.914 -0.017 0.000 2.343 108 V HA -0.275 3.850 4.120 0.008 0.000 0.247 108 V C 2.555 178.636 176.094 -0.022 0.000 1.051 108 V CA 1.624 63.924 62.300 0.000 0.000 1.036 108 V CB -0.642 31.197 31.823 0.028 0.000 0.654 108 V HN 0.329 nan 8.190 nan 0.000 0.451 109 R N -0.345 120.141 120.500 -0.024 0.000 2.133 109 R HA -0.263 4.082 4.340 0.008 0.000 0.245 109 R C 2.597 178.872 176.300 -0.041 0.000 1.137 109 R CA 2.796 58.883 56.100 -0.022 0.000 0.947 109 R CB -0.557 29.735 30.300 -0.013 0.000 0.865 109 R HN 0.687 nan 8.270 nan 0.000 0.437 110 Q N -0.841 118.932 119.800 -0.046 0.000 2.170 110 Q HA -0.129 4.216 4.340 0.008 0.000 0.203 110 Q C 2.073 177.994 176.000 -0.131 0.000 0.976 110 Q CA 1.940 57.705 55.803 -0.064 0.000 0.858 110 Q CB -0.029 28.686 28.738 -0.037 0.000 0.907 110 Q HN 0.540 nan 8.270 nan 0.000 0.433 111 T N -3.773 110.664 114.554 -0.195 0.000 2.951 111 T HA 0.052 4.407 4.350 0.008 0.000 0.268 111 T C 1.587 176.022 174.700 -0.441 0.000 1.073 111 T CA 0.847 62.695 62.100 -0.420 0.000 1.134 111 T CB -0.055 68.429 68.868 -0.641 0.000 0.884 111 T HN 0.460 nan 8.240 nan 0.000 0.479 112 G N 0.434 109.101 108.800 -0.222 0.000 2.184 112 G HA2 -0.279 3.686 3.960 0.008 0.000 0.264 112 G HA3 -0.279 3.686 3.960 0.008 0.000 0.264 112 G C 0.101 174.997 174.900 -0.008 0.000 0.975 112 G CA 0.247 45.282 45.100 -0.109 0.000 0.642 112 G HN 0.718 nan 8.290 nan 0.000 0.536 113 Y N 1.304 121.615 120.300 0.018 0.000 2.497 113 Y HA 0.352 4.907 4.550 0.008 0.000 0.334 113 Y C -1.349 174.555 175.900 0.007 0.000 1.199 113 Y CA -1.305 56.803 58.100 0.013 0.000 1.425 113 Y CB 0.701 39.169 38.460 0.012 0.000 1.291 113 Y HN 0.048 nan 8.280 nan 0.000 0.562 114 P HA 0.289 nan 4.420 nan 0.000 0.251 114 P C -0.854 176.490 177.300 0.074 0.000 1.718 114 P CA 0.312 63.468 63.100 0.093 0.000 1.119 114 P CB -0.012 31.727 31.700 0.065 0.000 1.762 115 I N 2.255 122.872 120.570 0.078 0.000 2.436 115 I HA 0.239 4.414 4.170 0.008 0.000 0.289 115 I C 0.153 176.298 176.117 0.047 0.000 1.010 115 I CA -0.980 60.355 61.300 0.059 0.000 1.098 115 I CB 2.434 40.479 38.000 0.075 0.000 1.266 115 I HN 0.084 nan 8.210 nan 0.000 0.434 116 Q N 4.972 124.797 119.800 0.042 0.000 2.294 116 Q HA 0.207 4.552 4.340 0.008 0.000 0.257 116 Q C -0.092 175.941 176.000 0.054 0.000 0.955 116 Q CA 0.309 56.139 55.803 0.046 0.000 0.936 116 Q CB 1.687 30.450 28.738 0.043 0.000 1.188 116 Q HN 0.553 nan 8.270 nan 0.000 0.420 117 V N 4.421 124.371 119.914 0.060 0.000 3.565 117 V HA 0.237 4.362 4.120 0.008 0.000 0.260 117 V C 0.302 176.514 176.094 0.198 0.000 1.231 117 V CA 0.119 62.466 62.300 0.078 0.000 1.100 117 V CB -0.006 31.805 31.823 -0.021 0.000 0.807 117 V HN 0.752 nan 8.190 nan 0.000 0.454 118 R N 0.726 121.315 120.500 0.150 0.000 2.486 118 R HA 0.185 4.530 4.340 0.008 0.000 0.303 118 R C 1.436 177.812 176.300 0.127 0.000 0.958 118 R CA 1.004 57.188 56.100 0.140 0.000 1.077 118 R CB -0.272 30.076 30.300 0.080 0.000 0.921 118 R HN 0.550 nan 8.270 nan 0.000 0.406 119 G N 1.757 110.618 108.800 0.103 0.000 2.186 119 G HA2 -0.368 3.597 3.960 0.008 0.000 0.266 119 G HA3 -0.368 3.597 3.960 0.008 0.000 0.266 119 G C 0.186 175.139 174.900 0.088 0.000 0.982 119 G CA 0.332 45.457 45.100 0.042 0.000 0.670 119 G HN 0.832 nan 8.290 nan 0.000 0.533 120 A N 0.689 123.626 122.820 0.195 0.000 2.320 120 A HA 0.729 5.054 4.320 0.008 0.000 0.287 120 A C -1.476 176.249 177.584 0.234 0.000 1.181 120 A CA -1.165 50.977 52.037 0.175 0.000 0.831 120 A CB 0.718 19.805 19.000 0.144 0.000 1.102 120 A HN 0.173 nan 8.150 nan 0.000 0.513 121 P HA 0.197 nan 4.420 nan 0.000 0.269 121 P C 1.033 178.434 177.300 0.168 0.000 1.215 121 P CA 0.461 63.649 63.100 0.147 0.000 0.780 121 P CB 0.769 32.517 31.700 0.080 0.000 0.898 122 A N 2.682 125.613 122.820 0.185 0.000 1.915 122 A HA -0.254 4.071 4.320 0.008 0.000 0.220 122 A C 1.933 179.567 177.584 0.083 0.000 1.198 122 A CA 2.217 54.331 52.037 0.129 0.000 0.647 122 A CB -1.731 17.343 19.000 0.122 0.000 0.825 122 A HN 0.605 nan 8.150 nan 0.000 0.456 123 L N -0.145 121.124 121.223 0.076 0.000 2.042 123 L HA -0.193 4.152 4.340 0.008 0.000 0.210 123 L C 1.617 178.519 176.870 0.055 0.000 1.076 123 L CA 2.801 57.676 54.840 0.060 0.000 0.749 123 L CB -0.696 41.393 42.059 0.050 0.000 0.893 123 L HN 0.356 nan 8.230 nan 0.000 0.432 124 D N -0.484 119.952 120.400 0.060 0.000 2.149 124 D HA -0.105 4.540 4.640 0.008 0.000 0.201 124 D C 2.296 178.625 176.300 0.049 0.000 0.972 124 D CA 1.584 55.615 54.000 0.052 0.000 0.835 124 D CB -0.114 40.720 40.800 0.057 0.000 0.966 124 D HN 0.446 nan 8.370 nan 0.000 0.476 125 I N 0.112 120.713 120.570 0.052 0.000 2.286 125 I HA -0.224 3.951 4.170 0.008 0.000 0.248 125 I C 2.149 178.290 176.117 0.039 0.000 1.115 125 I CA 0.457 61.777 61.300 0.033 0.000 1.392 125 I CB -0.098 37.899 38.000 -0.006 0.000 1.065 125 I HN 0.032 nan 8.210 nan 0.000 0.418 126 L N 1.020 122.270 121.223 0.046 0.000 2.046 126 L HA -0.187 4.158 4.340 0.008 0.000 0.208 126 L C 2.442 179.342 176.870 0.050 0.000 1.077 126 L CA 1.865 56.738 54.840 0.055 0.000 0.747 126 L CB -0.589 41.506 42.059 0.060 0.000 0.896 126 L HN 0.088 nan 8.230 nan 0.000 0.432 127 K N -0.906 119.519 120.400 0.042 0.000 2.032 127 K HA -0.147 4.178 4.320 0.008 0.000 0.209 127 K C 2.054 178.671 176.600 0.028 0.000 1.048 127 K CA 1.455 57.762 56.287 0.033 0.000 0.927 127 K CB -0.433 32.083 32.500 0.027 0.000 0.712 127 K HN 0.414 nan 8.250 nan 0.000 0.441 128 A N 1.353 124.190 122.820 0.029 0.000 1.933 128 A HA -0.145 4.180 4.320 0.008 0.000 0.218 128 A C 2.061 179.655 177.584 0.017 0.000 1.175 128 A CA 1.029 53.077 52.037 0.019 0.000 0.628 128 A CB -0.427 18.588 19.000 0.024 0.000 0.814 128 A HN 0.138 nan 8.150 nan 0.000 0.444 129 L N -0.137 121.115 121.223 0.048 0.000 1.994 129 L HA -0.119 4.225 4.340 0.008 0.000 0.208 129 L C 2.586 179.494 176.870 0.062 0.000 1.071 129 L CA 1.780 56.669 54.840 0.082 0.000 0.745 129 L CB -0.954 41.162 42.059 0.095 0.000 0.892 129 L HN 0.200 nan 8.230 nan 0.000 0.431 130 V N -0.290 119.660 119.914 0.061 0.000 2.287 130 V HA -0.332 3.793 4.120 0.008 0.000 0.248 130 V C 2.315 178.439 176.094 0.050 0.000 1.053 130 V CA 2.048 64.388 62.300 0.068 0.000 1.027 130 V CB -0.588 31.277 31.823 0.072 0.000 0.646 130 V HN 0.432 nan 8.190 nan 0.000 0.447 131 D N -0.099 120.317 120.400 0.027 0.000 2.104 131 D HA -0.153 4.492 4.640 0.008 0.000 0.194 131 D C 2.146 178.440 176.300 -0.010 0.000 0.994 131 D CA 1.333 55.357 54.000 0.040 0.000 0.830 131 D CB -0.282 40.526 40.800 0.013 0.000 0.959 131 D HN 0.402 nan 8.370 nan 0.000 0.452 132 N N -0.182 118.430 118.700 -0.146 0.000 2.166 132 N HA -0.114 4.631 4.740 0.008 0.000 0.186 132 N C 1.974 177.196 175.510 -0.480 0.000 1.019 132 N CA 0.557 53.349 53.050 -0.429 0.000 0.856 132 N CB -0.065 37.981 38.487 -0.735 0.000 0.993 132 N HN 0.255 nan 8.380 nan 0.000 0.426 133 L N -0.061 121.035 121.223 -0.212 0.000 2.093 133 L HA -0.178 4.166 4.340 0.008 0.000 0.208 133 L C 2.461 179.245 176.870 -0.143 0.000 1.085 133 L CA 0.991 55.776 54.840 -0.091 0.000 0.755 133 L CB -0.502 41.582 42.059 0.042 0.000 0.904 133 L HN 0.199 nan 8.230 nan 0.000 0.435 134 Y N 0.067 120.257 120.300 -0.184 0.000 2.184 134 Y HA -0.179 4.376 4.550 0.008 0.000 0.290 134 Y C 2.346 178.133 175.900 -0.189 0.000 1.129 134 Y CA 1.433 59.431 58.100 -0.169 0.000 1.144 134 Y CB -0.437 37.956 38.460 -0.112 0.000 0.995 134 Y HN -0.171 nan 8.280 nan 0.000 0.513 135 V N 1.151 120.802 119.914 -0.439 0.000 2.282 135 V HA -0.300 3.825 4.120 0.008 0.000 0.249 135 V C 2.248 178.053 176.094 -0.483 0.000 1.057 135 V CA 2.445 64.449 62.300 -0.493 0.000 1.032 135 V CB -0.544 31.107 31.823 -0.287 0.000 0.645 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 E N -0.761 119.141 120.200 -0.497 0.000 2.299 136 E HA -0.061 4.294 4.350 0.008 0.000 0.193 136 E C 0.877 177.156 176.600 -0.535 0.000 0.998 136 E CA 0.303 56.342 56.400 -0.602 0.000 0.851 136 E CB -0.206 28.939 29.700 -0.925 0.000 0.795 136 E HN 0.605 nan 8.360 nan 0.000 0.492 137 N N 1.081 119.539 118.700 -0.402 0.000 2.780 137 N HA -0.181 4.564 4.740 0.008 0.000 0.247 137 N C -1.301 174.150 175.510 -0.099 0.000 1.076 137 N CA 0.604 53.502 53.050 -0.254 0.000 0.688 137 N CB -1.939 36.456 38.487 -0.153 0.000 0.957 137 N HN 0.390 nan 8.380 nan 0.000 0.551 138 H N -0.670 118.255 119.070 -0.241 0.000 2.616 138 H HA 0.470 5.031 4.556 0.008 0.000 0.353 138 H C -0.505 174.582 175.328 -0.403 0.000 1.170 138 H CA -0.765 55.192 56.048 -0.151 0.000 1.212 138 H CB 0.914 30.716 29.762 0.068 0.000 1.653 138 H HN 0.081 nan 8.280 nan 0.000 0.537 139 Y N 0.614 120.995 120.300 0.134 0.000 2.487 139 Y HA 0.364 4.919 4.550 0.008 0.000 0.337 139 Y C -0.717 175.190 175.900 0.012 0.000 1.076 139 Y CA -1.037 57.098 58.100 0.057 0.000 1.115 139 Y CB 1.549 40.014 38.460 0.009 0.000 1.235 139 Y HN 0.290 nan 8.280 nan 0.000 0.468 140 L N 3.544 124.841 121.223 0.123 0.000 2.404 140 L HA 0.585 4.930 4.340 0.008 0.000 0.272 140 L C -2.033 174.777 176.870 -0.100 0.000 0.980 140 L CA -0.756 54.085 54.840 0.002 0.000 0.836 140 L CB 1.361 43.423 42.059 0.005 0.000 1.238 140 L HN 0.570 nan 8.230 nan 0.000 0.408 141 L N 6.734 127.868 121.223 -0.149 0.000 2.280 141 L HA 0.608 4.952 4.340 0.008 0.000 0.287 141 L C -1.062 175.679 176.870 -0.216 0.000 1.023 141 L CA -0.322 54.367 54.840 -0.251 0.000 0.819 141 L CB 1.572 43.440 42.059 -0.319 0.000 1.212 141 L HN 0.396 nan 8.230 nan 0.000 0.420 142 V N 6.905 126.656 119.914 -0.272 0.000 2.370 142 V HA 0.403 4.527 4.120 0.008 0.000 0.279 142 V C 0.415 176.502 176.094 -0.011 0.000 1.029 142 V CA -0.499 61.716 62.300 -0.142 0.000 0.870 142 V CB 1.204 32.922 31.823 -0.176 0.000 0.984 142 V HN 0.570 nan 8.190 nan 0.000 0.451 143 I N 6.171 126.755 120.570 0.024 0.000 2.325 143 I HA 0.314 4.489 4.170 0.008 0.000 0.291 143 I C -0.309 175.796 176.117 -0.020 0.000 1.019 143 I CA -0.139 61.197 61.300 0.061 0.000 1.302 143 I CB 0.866 38.980 38.000 0.189 0.000 1.401 143 I HN 0.393 nan 8.210 nan 0.000 0.485 144 L N 6.066 127.304 121.223 0.024 0.000 2.297 144 L HA 0.362 4.707 4.340 0.008 0.000 0.277 144 L C -0.129 176.743 176.870 0.003 0.000 1.040 144 L CA -0.503 54.339 54.840 0.004 0.000 0.867 144 L CB 0.585 42.727 42.059 0.140 0.000 1.244 144 L HN 0.527 nan 8.230 nan 0.000 0.433 145 D N 3.198 123.520 120.400 -0.131 0.000 2.344 145 D HA 0.043 4.688 4.640 0.008 0.000 0.244 145 D C 0.529 176.771 176.300 -0.096 0.000 1.134 145 D CA 0.200 54.158 54.000 -0.071 0.000 0.930 145 D CB 0.921 41.673 40.800 -0.080 0.000 1.175 145 D HN 0.389 nan 8.370 nan 0.000 0.437 146 E N 1.564 121.691 120.200 -0.122 0.000 2.297 146 E HA -0.284 4.071 4.350 0.008 0.000 0.228 146 E C 0.768 177.265 176.600 -0.173 0.000 1.213 146 E CA 0.133 56.353 56.400 -0.300 0.000 0.712 146 E CB -1.824 27.422 29.700 -0.757 0.000 1.202 146 E HN 0.510 nan 8.360 nan 0.000 0.376 147 F N 1.983 121.838 119.950 -0.158 0.000 2.171 147 F HA -0.245 4.287 4.527 0.008 0.000 0.300 147 F C 2.646 178.377 175.800 -0.115 0.000 1.090 147 F CA 2.224 60.156 58.000 -0.113 0.000 1.293 147 F CB 0.078 39.037 39.000 -0.069 0.000 1.013 147 F HN 0.207 nan 8.300 nan 0.000 0.486 148 Q N 0.766 120.485 119.800 -0.136 0.000 2.197 148 Q HA -0.239 4.106 4.340 0.008 0.000 0.207 148 Q C 2.034 177.866 176.000 -0.280 0.000 0.984 148 Q CA 2.245 57.916 55.803 -0.220 0.000 0.869 148 Q CB -1.751 26.928 28.738 -0.098 0.000 0.906 148 Q HN 0.549 nan 8.270 nan 0.000 0.426 149 S N -0.306 115.263 115.700 -0.219 0.000 2.447 149 S HA -0.030 4.444 4.470 0.008 0.000 0.233 149 S C 1.979 176.466 174.600 -0.188 0.000 1.006 149 S CA 0.840 58.973 58.200 -0.111 0.000 0.957 149 S CB -0.349 62.900 63.200 0.081 0.000 0.773 149 S HN 0.380 nan 8.310 nan 0.000 0.507 150 M N 0.380 119.770 119.600 -0.351 0.000 2.492 150 M HA 0.222 4.707 4.480 0.008 0.000 0.262 150 M C 1.506 177.554 176.300 -0.419 0.000 1.090 150 M CA 0.848 55.917 55.300 -0.385 0.000 1.110 150 M CB -0.224 32.052 32.600 -0.539 0.000 1.407 150 M HN 0.357 nan 8.290 nan 0.000 0.470 151 L N -1.254 119.666 121.223 -0.505 0.000 2.298 151 L HA 0.052 4.396 4.340 0.008 0.000 0.209 151 L C 1.111 177.708 176.870 -0.455 0.000 1.084 151 L CA 0.186 54.742 54.840 -0.472 0.000 0.816 151 L CB -0.046 41.645 42.059 -0.613 0.000 0.967 151 L HN 0.148 nan 8.230 nan 0.000 0.460 152 S N -1.077 114.400 115.700 -0.371 0.000 2.790 152 S HA 0.476 4.951 4.470 0.008 0.000 0.202 152 S C -0.018 174.516 174.600 -0.111 0.000 1.383 152 S CA -0.474 57.586 58.200 -0.234 0.000 1.026 152 S CB 0.855 63.936 63.200 -0.198 0.000 1.253 152 S HN 0.087 nan 8.310 nan 0.000 0.489 153 S N 2.445 118.097 115.700 -0.081 0.000 2.545 153 S HA 0.445 4.920 4.470 0.008 0.000 0.259 153 S C -2.452 172.137 174.600 -0.020 0.000 1.092 153 S CA -0.875 57.299 58.200 -0.044 0.000 1.054 153 S CB 1.152 64.318 63.200 -0.057 0.000 1.146 153 S HN 0.312 nan 8.310 nan 0.000 0.447 154 P HA 0.016 nan 4.420 nan 0.000 0.220 154 P C 1.419 178.723 177.300 0.007 0.000 1.148 154 P CA 0.524 63.629 63.100 0.007 0.000 0.803 154 P CB 0.165 31.870 31.700 0.008 0.000 0.782 155 R N -0.707 119.795 120.500 0.004 0.000 2.241 155 R HA 0.019 4.363 4.340 0.008 0.000 0.224 155 R C 0.581 176.889 176.300 0.013 0.000 1.101 155 R CA 0.723 56.828 56.100 0.009 0.000 0.995 155 R CB -0.473 29.834 30.300 0.011 0.000 0.870 155 R HN 0.308 nan 8.270 nan 0.000 0.463 156 I N 0.545 121.118 120.570 0.005 0.000 2.406 156 I HA 0.248 4.423 4.170 0.008 0.000 0.290 156 I C -0.233 175.892 176.117 0.014 0.000 0.999 156 I CA -0.649 60.655 61.300 0.008 0.000 1.124 156 I CB 1.923 39.914 38.000 -0.015 0.000 1.289 156 I HN -0.116 nan 8.210 nan 0.000 0.441 157 A N 4.350 127.186 122.820 0.026 0.000 2.306 157 A HA 0.727 5.052 4.320 0.008 0.000 0.314 157 A C 1.146 178.759 177.584 0.049 0.000 1.164 157 A CA 0.003 52.060 52.037 0.033 0.000 0.822 157 A CB 1.169 20.184 19.000 0.026 0.000 1.130 157 A HN 0.930 nan 8.150 nan 0.000 0.496 158 A N 1.541 124.396 122.820 0.059 0.000 1.915 158 A HA -0.253 4.072 4.320 0.008 0.000 0.220 158 A C 1.857 179.510 177.584 0.115 0.000 1.198 158 A CA 2.215 54.306 52.037 0.089 0.000 0.647 158 A CB -0.700 18.346 19.000 0.077 0.000 0.825 158 A HN 0.937 nan 8.150 nan 0.000 0.456 159 E N -0.131 120.106 120.200 0.061 0.000 2.118 159 E HA -0.245 4.110 4.350 0.008 0.000 0.195 159 E C 1.075 177.730 176.600 0.092 0.000 0.992 159 E CA 1.463 57.881 56.400 0.029 0.000 0.804 159 E CB -0.675 29.005 29.700 -0.034 0.000 0.741 159 E HN 0.614 nan 8.360 nan 0.000 0.458 160 D N 1.545 121.992 120.400 0.079 0.000 2.084 160 D HA -0.058 4.586 4.640 0.008 0.000 0.196 160 D C 2.368 178.724 176.300 0.093 0.000 0.985 160 D CA 0.753 54.800 54.000 0.079 0.000 0.826 160 D CB -0.386 40.449 40.800 0.058 0.000 0.978 160 D HN 0.178 nan 8.370 nan 0.000 0.456 161 L N -0.056 121.223 121.223 0.092 0.000 2.079 161 L HA -0.239 4.106 4.340 0.008 0.000 0.210 161 L C 2.484 179.399 176.870 0.075 0.000 1.081 161 L CA 1.043 55.928 54.840 0.075 0.000 0.752 161 L CB -0.436 41.680 42.059 0.094 0.000 0.896 161 L HN 0.076 nan 8.230 nan 0.000 0.433 162 Y N 1.176 121.478 120.300 0.002 0.000 2.097 162 Y HA -0.333 4.222 4.550 0.008 0.000 0.282 162 Y C 3.021 178.913 175.900 -0.012 0.000 1.152 162 Y CA 2.304 60.403 58.100 -0.002 0.000 1.136 162 Y CB -0.505 37.959 38.460 0.007 0.000 0.975 162 Y HN 0.339 nan 8.280 nan 0.000 0.498 163 T N -1.556 113.160 114.554 0.270 0.000 2.777 163 T HA -0.214 4.141 4.350 0.008 0.000 0.266 163 T C 1.919 176.658 174.700 0.065 0.000 1.040 163 T CA 1.283 63.484 62.100 0.169 0.000 1.141 163 T CB -1.059 67.880 68.868 0.119 0.000 0.868 163 T HN 0.301 nan 8.240 nan 0.000 0.444 164 L N 0.431 121.674 121.223 0.032 0.000 1.990 164 L HA 0.031 4.376 4.340 0.008 0.000 0.213 164 L C 2.093 178.874 176.870 -0.148 0.000 1.072 164 L CA 1.754 56.582 54.840 -0.020 0.000 0.755 164 L CB -0.838 41.190 42.059 -0.052 0.000 0.889 164 L HN 0.224 nan 8.230 nan 0.000 0.432 165 L N -0.768 120.306 121.223 -0.248 0.000 2.509 165 L HA 0.107 4.452 4.340 0.008 0.000 0.222 165 L C 1.544 178.322 176.870 -0.154 0.000 1.123 165 L CA 1.002 55.623 54.840 -0.365 0.000 0.856 165 L CB -0.756 41.086 42.059 -0.362 0.000 0.985 165 L HN 0.290 nan 8.230 nan 0.000 0.456 166 R N -1.644 118.790 120.500 -0.109 0.000 2.748 166 R HA 0.151 4.495 4.340 0.008 0.000 0.395 166 R C 1.557 177.851 176.300 -0.010 0.000 1.128 166 R CA -0.111 55.956 56.100 -0.055 0.000 1.042 166 R CB 0.625 30.856 30.300 -0.116 0.000 1.392 166 R HN -0.044 nan 8.270 nan 0.000 0.582 167 V N 0.835 120.705 119.914 -0.073 0.000 2.324 167 V HA -0.300 3.825 4.120 0.008 0.000 0.250 167 V C 1.607 177.612 176.094 -0.148 0.000 1.060 167 V CA 1.946 64.165 62.300 -0.136 0.000 1.042 167 V CB -0.176 31.532 31.823 -0.192 0.000 0.650 167 V HN 0.557 nan 8.190 nan 0.000 0.450 168 H N -0.217 118.918 119.070 0.108 0.000 2.559 168 H HA 0.038 4.599 4.556 0.008 0.000 0.273 168 H C 2.113 177.481 175.328 0.066 0.000 1.000 168 H CA 1.309 57.405 56.048 0.080 0.000 1.195 168 H CB 0.090 29.901 29.762 0.082 0.000 1.368 168 H HN 0.652 nan 8.280 nan 0.000 0.592 169 E N 0.207 120.490 120.200 0.139 0.000 2.251 169 E HA -0.017 4.337 4.350 0.008 0.000 0.194 169 E C 1.658 178.313 176.600 0.093 0.000 0.964 169 E CA 0.041 56.508 56.400 0.110 0.000 0.868 169 E CB 0.521 30.286 29.700 0.108 0.000 0.828 169 E HN 0.430 nan 8.360 nan 0.000 0.481 170 E N 0.246 120.497 120.200 0.086 0.000 2.166 170 E HA 0.086 4.440 4.350 0.008 0.000 0.192 170 E C 0.515 177.149 176.600 0.056 0.000 0.967 170 E CA 0.582 57.025 56.400 0.073 0.000 0.840 170 E CB 0.713 30.461 29.700 0.081 0.000 0.795 170 E HN 0.180 nan 8.360 nan 0.000 0.470 171 I N 2.704 123.308 120.570 0.057 0.000 2.595 171 I HA 0.229 4.403 4.170 0.008 0.000 0.275 171 I C -2.595 173.567 176.117 0.075 0.000 1.092 171 I CA -2.007 59.324 61.300 0.052 0.000 1.145 171 I CB 1.495 39.521 38.000 0.043 0.000 1.276 171 I HN -0.240 nan 8.210 nan 0.000 0.497 172 P HA 0.152 nan 4.420 nan 0.000 0.271 172 P C -0.079 177.230 177.300 0.015 0.000 1.218 172 P CA -0.167 62.966 63.100 0.056 0.000 0.780 172 P CB 0.755 32.471 31.700 0.027 0.000 0.901 173 S N 2.046 117.748 115.700 0.004 0.000 2.614 173 S HA 0.284 4.759 4.470 0.008 0.000 0.265 173 S C 1.240 175.722 174.600 -0.197 0.000 1.303 173 S CA -0.532 57.617 58.200 -0.085 0.000 1.000 173 S CB 0.858 64.027 63.200 -0.052 0.000 0.935 173 S HN 0.260 nan 8.310 nan 0.000 0.551 174 R N 0.974 121.217 120.500 -0.427 0.000 2.081 174 R HA -0.090 4.255 4.340 0.008 0.000 0.235 174 R C 1.170 177.257 176.300 -0.355 0.000 1.131 174 R CA 1.898 57.700 56.100 -0.498 0.000 0.960 174 R CB -0.305 29.439 30.300 -0.926 0.000 0.856 174 R HN 0.898 nan 8.270 nan 0.000 0.436 175 D N -2.044 118.153 120.400 -0.339 0.000 2.363 175 D HA 0.113 4.758 4.640 0.008 0.000 0.214 175 D C 0.854 177.134 176.300 -0.034 0.000 1.093 175 D CA 0.585 54.531 54.000 -0.089 0.000 0.837 175 D CB 0.292 41.142 40.800 0.083 0.000 0.948 175 D HN 0.238 nan 8.370 nan 0.000 0.507 176 G N 0.023 108.791 108.800 -0.053 0.000 2.153 176 G HA2 -0.262 3.702 3.960 0.008 0.000 0.252 176 G HA3 -0.262 3.702 3.960 0.008 0.000 0.252 176 G C 0.115 175.013 174.900 -0.004 0.000 0.994 176 G CA 0.365 45.455 45.100 -0.018 0.000 0.698 176 G HN 0.391 nan 8.290 nan 0.000 0.521 177 V N 1.582 121.501 119.914 0.008 0.000 2.368 177 V HA 0.277 4.401 4.120 0.008 0.000 0.266 177 V C 0.349 176.420 176.094 -0.038 0.000 1.045 177 V CA -1.207 61.106 62.300 0.022 0.000 0.899 177 V CB 1.050 32.917 31.823 0.073 0.000 1.006 177 V HN 0.340 nan 8.190 nan 0.000 0.470 178 N N 5.367 123.984 118.700 -0.139 0.000 2.452 178 N HA 0.192 4.937 4.740 0.008 0.000 0.266 178 N C 0.691 176.072 175.510 -0.216 0.000 1.209 178 N CA 0.150 52.901 53.050 -0.497 0.000 0.929 178 N CB 0.702 38.798 38.487 -0.653 0.000 1.063 178 N HN 0.552 nan 8.380 nan 0.000 0.472 179 R N 1.672 122.111 120.500 -0.101 0.000 2.600 179 R HA 0.395 4.740 4.340 0.008 0.000 0.392 179 R C -0.297 176.121 176.300 0.197 0.000 1.032 179 R CA -0.061 56.116 56.100 0.129 0.000 1.139 179 R CB 0.506 30.783 30.300 -0.037 0.000 1.400 179 R HN 0.442 nan 8.270 nan 0.000 0.566 180 I N 0.391 121.133 120.570 0.286 0.000 2.478 180 I HA 0.438 4.612 4.170 0.008 0.000 0.287 180 I C 0.030 176.187 176.117 0.066 0.000 1.042 180 I CA -0.918 60.452 61.300 0.117 0.000 1.067 180 I CB 2.199 40.212 38.000 0.022 0.000 1.233 180 I HN 0.000 nan 8.210 nan 0.000 0.431 181 G N 4.661 113.357 108.800 -0.173 0.000 2.685 181 G HA2 0.845 4.810 3.960 0.008 0.000 0.298 181 G HA3 0.845 4.810 3.960 0.008 0.000 0.298 181 G C -1.560 173.060 174.900 -0.467 0.000 1.277 181 G CA -0.480 44.552 45.100 -0.112 0.000 0.986 181 G HN 0.340 nan 8.290 nan 0.000 0.487 182 F N -0.731 119.296 119.950 0.128 0.000 2.578 182 F HA 0.527 5.058 4.527 0.008 0.000 0.311 182 F C -0.307 175.561 175.800 0.113 0.000 1.094 182 F CA -0.747 57.285 58.000 0.054 0.000 0.923 182 F CB 2.722 41.726 39.000 0.006 0.000 1.230 182 F HN 0.185 nan 8.300 nan 0.000 0.450 183 L N 5.160 126.521 121.223 0.230 0.000 2.377 183 L HA 0.540 4.885 4.340 0.008 0.000 0.270 183 L C -1.347 175.574 176.870 0.085 0.000 0.991 183 L CA -0.547 54.409 54.840 0.193 0.000 0.851 183 L CB 1.050 43.194 42.059 0.141 0.000 1.218 183 L HN 0.560 nan 8.230 nan 0.000 0.420 184 L N 5.196 126.403 121.223 -0.025 0.000 2.312 184 L HA 0.530 4.875 4.340 0.008 0.000 0.281 184 L C -0.462 176.385 176.870 -0.039 0.000 1.070 184 L CA -0.767 53.957 54.840 -0.194 0.000 0.805 184 L CB 1.702 43.380 42.059 -0.634 0.000 1.174 184 L HN 0.261 nan 8.230 nan 0.000 0.434 185 V N 2.184 122.116 119.914 0.031 0.000 2.483 185 V HA 0.732 4.856 4.120 0.008 0.000 0.297 185 V C 0.048 176.208 176.094 0.111 0.000 1.027 185 V CA -0.419 61.929 62.300 0.081 0.000 0.855 185 V CB 1.480 33.357 31.823 0.090 0.000 0.995 185 V HN 0.919 nan 8.190 nan 0.000 0.424 186 A N 3.092 125.993 122.820 0.135 0.000 2.384 186 A HA 0.748 5.073 4.320 0.008 0.000 0.312 186 A C 1.007 178.659 177.584 0.114 0.000 1.113 186 A CA 0.128 52.244 52.037 0.132 0.000 0.779 186 A CB 1.774 20.874 19.000 0.167 0.000 1.307 186 A HN 1.018 nan 8.150 nan 0.000 0.436 187 S N -0.238 115.504 115.700 0.070 0.000 2.428 187 S HA 0.113 4.587 4.470 0.008 0.000 0.230 187 S C 0.307 174.987 174.600 0.134 0.000 1.014 187 S CA 1.302 59.548 58.200 0.078 0.000 0.957 187 S CB -0.698 62.537 63.200 0.059 0.000 0.784 187 S HN 1.034 nan 8.310 nan 0.000 0.499 188 D N -2.380 118.115 120.400 0.159 0.000 2.725 188 D HA 0.234 4.878 4.640 0.008 0.000 0.292 188 D C 0.291 176.630 176.300 0.064 0.000 1.288 188 D CA -0.430 53.702 54.000 0.220 0.000 0.784 188 D CB 0.955 41.842 40.800 0.145 0.000 1.308 188 D HN -0.176 nan 8.370 nan 0.000 0.429 189 V N 0.435 120.343 119.914 -0.010 0.000 2.546 189 V HA -0.256 3.869 4.120 0.008 0.000 0.254 189 V C 2.086 178.071 176.094 -0.182 0.000 1.076 189 V CA 2.136 64.226 62.300 -0.350 0.000 1.087 189 V CB -0.664 31.051 31.823 -0.181 0.000 0.674 189 V HN 0.568 nan 8.190 nan 0.000 0.470 190 R N -0.048 120.421 120.500 -0.051 0.000 2.127 190 R HA -0.141 4.204 4.340 0.008 0.000 0.238 190 R C 2.402 178.717 176.300 0.025 0.000 1.134 190 R CA 1.377 57.481 56.100 0.007 0.000 0.975 190 R CB -0.636 29.687 30.300 0.039 0.000 0.865 190 R HN 0.613 nan 8.270 nan 0.000 0.447 191 A N 1.333 124.147 122.820 -0.010 0.000 1.908 191 A HA -0.170 4.155 4.320 0.008 0.000 0.218 191 A C 2.154 179.772 177.584 0.058 0.000 1.181 191 A CA 1.301 53.350 52.037 0.021 0.000 0.627 191 A CB -0.524 18.502 19.000 0.044 0.000 0.818 191 A HN 0.197 nan 8.150 nan 0.000 0.445 192 L N -0.689 120.498 121.223 -0.060 0.000 2.027 192 L HA -0.145 4.200 4.340 0.008 0.000 0.206 192 L C 2.908 179.772 176.870 -0.010 0.000 1.074 192 L CA 1.441 56.238 54.840 -0.071 0.000 0.745 192 L CB -0.540 41.378 42.059 -0.234 0.000 0.898 192 L HN 0.343 nan 8.230 nan 0.000 0.433 193 S N -0.911 114.780 115.700 -0.016 0.000 2.374 193 S HA -0.278 4.197 4.470 0.008 0.000 0.227 193 S C 1.823 176.453 174.600 0.050 0.000 1.037 193 S CA 1.661 59.868 58.200 0.011 0.000 1.024 193 S CB -0.508 62.704 63.200 0.019 0.000 0.861 193 S HN 0.397 nan 8.310 nan 0.000 0.456 194 Y N 1.831 122.116 120.300 -0.025 0.000 2.089 194 Y HA -0.148 4.407 4.550 0.008 0.000 0.282 194 Y C 2.367 178.263 175.900 -0.006 0.000 1.139 194 Y CA 1.645 59.737 58.100 -0.014 0.000 1.123 194 Y CB -0.384 38.067 38.460 -0.016 0.000 0.980 194 Y HN 0.129 nan 8.280 nan 0.000 0.493 195 M N -0.426 119.324 119.600 0.251 0.000 2.143 195 M HA -0.299 4.185 4.480 0.008 0.000 0.258 195 M C 2.277 178.585 176.300 0.013 0.000 1.071 195 M CA 1.553 56.937 55.300 0.141 0.000 1.088 195 M CB -0.362 32.335 32.600 0.162 0.000 1.360 195 M HN 0.141 nan 8.290 nan 0.000 0.404 196 R N 0.474 120.970 120.500 -0.007 0.000 2.075 196 R HA -0.076 4.269 4.340 0.008 0.000 0.232 196 R C 1.845 178.109 176.300 -0.060 0.000 1.126 196 R CA 1.472 57.556 56.100 -0.027 0.000 0.963 196 R CB -0.476 29.809 30.300 -0.025 0.000 0.858 196 R HN 0.480 nan 8.270 nan 0.000 0.435 197 E N -0.016 120.119 120.200 -0.107 0.000 2.158 197 E HA -0.149 4.206 4.350 0.008 0.000 0.191 197 E C 1.770 178.259 176.600 -0.185 0.000 0.982 197 E CA 1.004 57.321 56.400 -0.139 0.000 0.823 197 E CB 0.226 29.835 29.700 -0.152 0.000 0.766 197 E HN 0.255 nan 8.360 nan 0.000 0.468 198 K N 0.715 120.948 120.400 -0.278 0.000 2.262 198 K HA 0.034 4.359 4.320 0.008 0.000 0.200 198 K C 1.272 177.810 176.600 -0.103 0.000 1.058 198 K CA 0.577 56.702 56.287 -0.269 0.000 0.974 198 K CB 0.326 32.497 32.500 -0.549 0.000 0.910 198 K HN 0.055 nan 8.250 nan 0.000 0.484 199 I N -1.771 118.770 120.570 -0.047 0.000 2.931 199 I HA 0.408 4.582 4.170 0.008 0.000 0.322 199 I C -2.235 173.905 176.117 0.038 0.000 1.446 199 I CA -1.912 59.410 61.300 0.037 0.000 0.825 199 I CB 1.620 39.675 38.000 0.091 0.000 2.195 199 I HN -0.143 nan 8.210 nan 0.000 0.608 200 P HA -0.163 nan 4.420 nan 0.000 0.225 200 P C 0.988 178.298 177.300 0.017 0.000 1.148 200 P CA 1.332 64.439 63.100 0.012 0.000 0.779 200 P CB 0.327 32.030 31.700 0.005 0.000 0.780 201 Q N -0.351 119.477 119.800 0.047 0.000 2.311 201 Q HA -0.026 4.319 4.340 0.008 0.000 0.203 201 Q C 2.223 178.141 176.000 -0.136 0.000 0.954 201 Q CA 0.911 56.732 55.803 0.029 0.000 0.885 201 Q CB -0.312 28.557 28.738 0.218 0.000 0.963 201 Q HN 0.247 nan 8.270 nan 0.000 0.471 202 V N -0.455 119.392 119.914 -0.110 0.000 2.426 202 V HA -0.097 4.027 4.120 0.008 0.000 0.242 202 V C 2.131 178.177 176.094 -0.080 0.000 1.036 202 V CA 1.331 63.532 62.300 -0.166 0.000 1.044 202 V CB 0.059 31.815 31.823 -0.111 0.000 0.688 202 V HN 0.170 nan 8.190 nan 0.000 0.462 203 E N 1.709 121.897 120.200 -0.019 0.000 2.097 203 E HA -0.253 4.102 4.350 0.008 0.000 0.196 203 E C 2.284 178.872 176.600 -0.021 0.000 1.000 203 E CA 2.206 58.602 56.400 -0.006 0.000 0.804 203 E CB -0.385 29.321 29.700 0.010 0.000 0.740 203 E HN 0.888 nan 8.360 nan 0.000 0.454 204 S N -0.112 115.573 115.700 -0.025 0.000 2.469 204 S HA -0.155 4.320 4.470 0.008 0.000 0.238 204 S C 1.835 176.420 174.600 -0.024 0.000 0.998 204 S CA 0.988 59.177 58.200 -0.018 0.000 0.957 204 S CB -0.125 63.067 63.200 -0.013 0.000 0.764 204 S HN 0.099 nan 8.310 nan 0.000 0.514 205 Q N 0.854 120.624 119.800 -0.050 0.000 2.436 205 Q HA 0.302 4.647 4.340 0.008 0.000 0.209 205 Q C 0.069 176.060 176.000 -0.014 0.000 0.965 205 Q CA 0.445 56.223 55.803 -0.042 0.000 0.910 205 Q CB -0.368 28.320 28.738 -0.084 0.000 0.980 205 Q HN 0.696 nan 8.270 nan 0.000 0.491 206 I N 0.164 120.726 120.570 -0.014 0.000 2.363 206 I HA 0.107 4.282 4.170 0.008 0.000 0.292 206 I C 1.288 177.427 176.117 0.036 0.000 1.075 206 I CA -0.192 61.111 61.300 0.004 0.000 1.333 206 I CB 1.263 39.254 38.000 -0.014 0.000 1.415 206 I HN 0.122 nan 8.210 nan 0.000 0.502 207 G N 6.540 115.374 108.800 0.056 0.000 2.453 207 G HA2 -0.077 3.888 3.960 0.008 0.000 0.215 207 G HA3 -0.077 3.888 3.960 0.008 0.000 0.215 207 G C 0.099 175.110 174.900 0.184 0.000 1.147 207 G CA 0.454 45.600 45.100 0.078 0.000 0.802 207 G HN 0.424 nan 8.290 nan 0.000 0.535 208 F N 0.668 120.600 119.950 -0.029 0.000 2.573 208 F HA 0.632 5.164 4.527 0.008 0.000 0.316 208 F C -1.002 174.815 175.800 0.028 0.000 1.148 208 F CA -1.719 56.272 58.000 -0.014 0.000 0.940 208 F CB 1.844 40.812 39.000 -0.053 0.000 1.214 208 F HN -0.237 nan 8.300 nan 0.000 0.448 209 K N 5.694 125.881 120.400 -0.356 0.000 2.323 209 K HA 0.665 4.990 4.320 0.008 0.000 0.259 209 K C -1.830 174.467 176.600 -0.504 0.000 0.947 209 K CA -0.947 55.214 56.287 -0.211 0.000 0.819 209 K CB 2.224 34.760 32.500 0.060 0.000 1.109 209 K HN 0.452 nan 8.250 nan 0.000 0.429 210 L N 3.365 124.358 121.223 -0.382 0.000 2.343 210 L HA 0.257 4.602 4.340 0.008 0.000 0.278 210 L C -1.064 175.501 176.870 -0.508 0.000 0.996 210 L CA -0.410 54.156 54.840 -0.457 0.000 0.831 210 L CB 1.125 42.951 42.059 -0.388 0.000 1.232 210 L HN 0.663 nan 8.230 nan 0.000 0.413 211 H N 5.832 124.493 119.070 -0.681 0.000 2.594 211 H HA 0.325 4.885 4.556 0.008 0.000 0.304 211 H C -1.317 173.726 175.328 -0.474 0.000 1.068 211 H CA -0.867 54.637 56.048 -0.907 0.000 1.308 211 H CB 1.299 30.601 29.762 -0.767 0.000 1.409 211 H HN 0.422 nan 8.280 nan 0.000 0.460 212 L N 9.397 130.165 121.223 -0.758 0.000 2.260 212 L HA 0.291 4.636 4.340 0.008 0.000 0.289 212 L C -2.016 174.403 176.870 -0.752 0.000 1.057 212 L CA -2.033 52.448 54.840 -0.598 0.000 0.811 212 L CB 1.103 42.927 42.059 -0.392 0.000 1.184 212 L HN 0.647 nan 8.230 nan 0.000 0.429 213 P HA 0.346 nan 4.420 nan 0.000 0.281 213 P C -0.983 176.034 177.300 -0.472 0.000 1.281 213 P CA -0.750 62.056 63.100 -0.491 0.000 0.811 213 P CB 1.074 32.592 31.700 -0.304 0.000 1.154 214 A N 0.613 123.228 122.820 -0.340 0.000 2.425 214 A HA 0.210 4.535 4.320 0.008 0.000 0.242 214 A C -0.379 177.043 177.584 -0.271 0.000 1.077 214 A CA -0.079 51.766 52.037 -0.320 0.000 0.781 214 A CB -0.790 18.098 19.000 -0.188 0.000 1.020 214 A HN 0.473 nan 8.150 nan 0.000 0.494 215 Y N 1.407 121.678 120.300 -0.048 0.000 2.377 215 Y HA 0.205 4.759 4.550 0.007 0.000 0.330 215 Y C 1.049 176.950 175.900 0.002 0.000 1.108 215 Y CA 0.125 58.211 58.100 -0.024 0.000 1.308 215 Y CB 0.878 39.330 38.460 -0.014 0.000 1.216 215 Y HN 0.595 nan 8.280 nan 0.000 0.518 216 K N 0.752 121.263 120.400 0.185 0.000 2.120 216 K HA 0.057 4.382 4.320 0.008 0.000 0.245 216 K C 1.252 177.929 176.600 0.129 0.000 1.024 216 K CA 0.292 56.653 56.287 0.122 0.000 0.906 216 K CB 0.736 33.288 32.500 0.087 0.000 1.051 216 K HN 0.776 nan 8.250 nan 0.000 0.491 217 S N 1.063 116.824 115.700 0.101 0.000 2.382 217 S HA -0.174 4.300 4.470 0.008 0.000 0.228 217 S C 1.848 176.514 174.600 0.109 0.000 1.027 217 S CA 0.891 59.151 58.200 0.101 0.000 0.991 217 S CB -0.146 63.100 63.200 0.076 0.000 0.823 217 S HN 0.482 nan 8.310 nan 0.000 0.469 218 R N 1.162 121.715 120.500 0.088 0.000 2.091 218 R HA -0.097 4.248 4.340 0.008 0.000 0.238 218 R C 2.495 178.863 176.300 0.114 0.000 1.136 218 R CA 1.962 58.116 56.100 0.090 0.000 0.959 218 R CB -0.400 29.932 30.300 0.052 0.000 0.856 218 R HN 0.684 nan 8.270 nan 0.000 0.437 219 E N 0.441 120.690 120.200 0.082 0.000 2.072 219 E HA -0.155 4.200 4.350 0.008 0.000 0.191 219 E C 2.113 178.658 176.600 -0.090 0.000 0.985 219 E CA 0.953 57.364 56.400 0.017 0.000 0.801 219 E CB -0.120 29.637 29.700 0.094 0.000 0.750 219 E HN 0.263 nan 8.360 nan 0.000 0.452 220 L N 0.165 121.363 121.223 -0.041 0.000 2.083 220 L HA -0.210 4.135 4.340 0.008 0.000 0.209 220 L C 2.497 179.333 176.870 -0.057 0.000 1.083 220 L CA 1.162 55.956 54.840 -0.078 0.000 0.752 220 L CB -0.428 41.656 42.059 0.041 0.000 0.899 220 L HN 0.222 nan 8.230 nan 0.000 0.433 221 Y N 0.881 121.148 120.300 -0.055 0.000 2.114 221 Y HA -0.284 4.270 4.550 0.007 0.000 0.284 221 Y C 2.692 178.550 175.900 -0.070 0.000 1.143 221 Y CA 2.232 60.306 58.100 -0.044 0.000 1.135 221 Y CB -0.501 37.951 38.460 -0.013 0.000 0.980 221 Y HN 0.029 nan 8.280 nan 0.000 0.499 222 T N 1.403 115.965 114.554 0.014 0.000 2.699 222 T HA -0.244 4.111 4.350 0.008 0.000 0.268 222 T C 1.926 176.491 174.700 -0.225 0.000 1.036 222 T CA 2.226 64.278 62.100 -0.080 0.000 1.147 222 T CB -0.519 68.346 68.868 -0.004 0.000 0.862 222 T HN 0.390 nan 8.240 nan 0.000 0.446 223 I N 0.426 120.847 120.570 -0.249 0.000 2.315 223 I HA -0.094 4.081 4.170 0.008 0.000 0.248 223 I C 2.187 178.122 176.117 -0.302 0.000 1.117 223 I CA 1.088 62.217 61.300 -0.285 0.000 1.404 223 I CB -0.354 37.435 38.000 -0.350 0.000 1.071 223 I HN 0.195 nan 8.210 nan 0.000 0.419 224 L N 0.283 121.307 121.223 -0.331 0.000 2.156 224 L HA -0.176 4.169 4.340 0.008 0.000 0.208 224 L C 2.598 179.165 176.870 -0.505 0.000 1.095 224 L CA 1.193 55.820 54.840 -0.355 0.000 0.770 224 L CB -0.540 41.342 42.059 -0.295 0.000 0.914 224 L HN 0.313 nan 8.230 nan 0.000 0.439 225 E N 0.304 120.145 120.200 -0.598 0.000 2.072 225 E HA -0.297 4.058 4.350 0.008 0.000 0.191 225 E C 2.177 178.516 176.600 -0.435 0.000 0.985 225 E CA 1.226 57.253 56.400 -0.623 0.000 0.801 225 E CB 0.014 29.398 29.700 -0.526 0.000 0.750 225 E HN 0.475 nan 8.360 nan 0.000 0.452 226 Q N -0.056 119.562 119.800 -0.304 0.000 2.084 226 Q HA -0.198 4.147 4.340 0.008 0.000 0.202 226 Q C 2.187 178.029 176.000 -0.264 0.000 0.978 226 Q CA 1.174 56.847 55.803 -0.217 0.000 0.844 226 Q CB 0.069 28.706 28.738 -0.169 0.000 0.898 226 Q HN 0.071 nan 8.270 nan 0.000 0.426 227 R N 0.317 120.606 120.500 -0.351 0.000 2.073 227 R HA -0.073 4.272 4.340 0.008 0.000 0.234 227 R C 2.174 178.224 176.300 -0.418 0.000 1.134 227 R CA 1.341 57.155 56.100 -0.476 0.000 0.952 227 R CB -1.410 28.509 30.300 -0.636 0.000 0.850 227 R HN 0.433 nan 8.270 nan 0.000 0.433 228 A N 1.343 123.867 122.820 -0.495 0.000 1.859 228 A HA -0.226 4.099 4.320 0.008 0.000 0.217 228 A C 2.092 179.468 177.584 -0.345 0.000 1.198 228 A CA 1.858 53.498 52.037 -0.661 0.000 0.629 228 A CB -0.594 17.377 19.000 -1.715 0.000 0.830 228 A HN 0.429 nan 8.150 nan 0.000 0.446 229 E N -0.379 119.674 120.200 -0.246 0.000 2.086 229 E HA -0.218 4.137 4.350 0.008 0.000 0.200 229 E C 1.916 178.533 176.600 0.029 0.000 1.012 229 E CA 1.592 58.015 56.400 0.039 0.000 0.812 229 E CB -0.343 29.389 29.700 0.053 0.000 0.743 229 E HN 0.667 nan 8.360 nan 0.000 0.453 230 L N -1.019 120.177 121.223 -0.047 0.000 2.270 230 L HA 0.049 4.394 4.340 0.008 0.000 0.210 230 L C 2.233 179.087 176.870 -0.026 0.000 1.104 230 L CA 0.902 55.723 54.840 -0.031 0.000 0.804 230 L CB 0.020 42.041 42.059 -0.062 0.000 0.937 230 L HN 0.175 nan 8.230 nan 0.000 0.450 231 G N -0.965 107.825 108.800 -0.017 0.000 2.728 231 G HA2 0.292 4.256 3.960 0.008 0.000 0.203 231 G HA3 0.292 4.256 3.960 0.008 0.000 0.203 231 G C 0.577 175.652 174.900 0.291 0.000 1.073 231 G CA -0.247 44.941 45.100 0.147 0.000 0.778 231 G HN -0.029 nan 8.290 nan 0.000 0.553 232 L N 0.943 122.262 121.223 0.159 0.000 2.344 232 L HA 0.532 4.877 4.340 0.008 0.000 0.272 232 L C 0.256 177.217 176.870 0.151 0.000 1.035 232 L CA -1.030 53.862 54.840 0.086 0.000 0.807 232 L CB 1.771 43.830 42.059 0.001 0.000 1.237 232 L HN -0.028 nan 8.230 nan 0.000 0.442 233 R N 0.768 121.336 120.500 0.113 0.000 2.543 233 R HA 0.006 4.350 4.340 0.008 0.000 0.277 233 R C 0.172 176.578 176.300 0.176 0.000 1.074 233 R CA -0.552 55.618 56.100 0.117 0.000 1.076 233 R CB 0.771 31.106 30.300 0.059 0.000 0.993 233 R HN 0.559 nan 8.270 nan 0.000 0.459 234 D N 0.636 121.114 120.400 0.130 0.000 2.263 234 D HA -0.127 4.517 4.640 0.008 0.000 0.208 234 D C 1.610 177.853 176.300 -0.095 0.000 0.971 234 D CA 1.670 55.715 54.000 0.075 0.000 0.867 234 D CB 0.037 40.853 40.800 0.026 0.000 0.929 234 D HN 0.645 nan 8.370 nan 0.000 0.492 235 T N -2.619 111.911 114.554 -0.041 0.000 3.081 235 T HA 0.062 4.416 4.350 0.008 0.000 0.255 235 T C 1.958 176.625 174.700 -0.055 0.000 1.113 235 T CA -0.008 62.046 62.100 -0.077 0.000 1.082 235 T CB -0.106 68.737 68.868 -0.040 0.000 0.939 235 T HN -0.051 nan 8.240 nan 0.000 0.506 236 V N 1.057 120.984 119.914 0.022 0.000 2.719 236 V HA 0.167 4.292 4.120 0.008 0.000 0.252 236 V C 1.034 177.219 176.094 0.152 0.000 1.065 236 V CA 0.614 62.952 62.300 0.063 0.000 1.086 236 V CB -0.466 31.392 31.823 0.059 0.000 0.700 236 V HN 0.781 nan 8.190 nan 0.000 0.467 237 W N -0.366 120.954 121.300 0.034 0.000 2.975 237 W HA 0.805 5.469 4.660 0.007 0.000 0.342 237 W C -1.016 175.614 176.519 0.186 0.000 1.168 237 W CA -1.153 56.285 57.345 0.156 0.000 1.141 237 W CB 1.858 31.363 29.460 0.076 0.000 1.445 237 W HN -0.122 nan 8.180 nan 0.000 0.560 238 E N 1.259 121.726 120.200 0.445 0.000 2.317 238 E HA 0.411 4.766 4.350 0.008 0.000 0.270 238 E C -1.991 174.783 176.600 0.290 0.000 0.885 238 E CA -2.159 54.236 56.400 -0.008 0.000 0.760 238 E CB 3.118 32.636 29.700 -0.303 0.000 1.227 238 E HN -0.062 nan 8.360 nan 0.000 0.434 239 P HA -0.282 nan 4.420 nan 0.000 0.217 239 P C 0.640 178.122 177.300 0.304 0.000 1.158 239 P CA 1.967 65.322 63.100 0.425 0.000 0.887 239 P CB 0.074 31.928 31.700 0.257 0.000 0.792 240 R N -1.953 118.586 120.500 0.065 0.000 2.115 240 R HA -0.150 4.194 4.340 0.008 0.000 0.230 240 R C 2.073 178.413 176.300 0.067 0.000 1.111 240 R CA 1.254 57.361 56.100 0.012 0.000 0.976 240 R CB -1.563 28.680 30.300 -0.095 0.000 0.870 240 R HN 0.307 nan 8.270 nan 0.000 0.445 241 H N 1.631 120.786 119.070 0.143 0.000 2.319 241 H HA -0.064 4.496 4.556 0.007 0.000 0.299 241 H C 2.249 177.636 175.328 0.099 0.000 1.092 241 H CA 1.686 57.801 56.048 0.111 0.000 1.302 241 H CB -0.240 29.606 29.762 0.140 0.000 1.373 241 H HN 0.225 nan 8.280 nan 0.000 0.497 242 L N 0.281 121.667 121.223 0.272 0.000 2.156 242 L HA -0.090 4.255 4.340 0.008 0.000 0.208 242 L C 2.366 179.349 176.870 0.189 0.000 1.095 242 L CA 0.870 55.798 54.840 0.147 0.000 0.770 242 L CB -0.371 41.692 42.059 0.006 0.000 0.914 242 L HN 0.204 nan 8.230 nan 0.000 0.439 243 E N 0.617 120.971 120.200 0.255 0.000 2.110 243 E HA -0.190 4.164 4.350 0.008 0.000 0.193 243 E C 2.339 178.985 176.600 0.077 0.000 0.988 243 E CA 0.920 57.430 56.400 0.183 0.000 0.804 243 E CB -0.113 29.645 29.700 0.097 0.000 0.745 243 E HN 0.449 nan 8.360 nan 0.000 0.458 244 L N 0.466 121.726 121.223 0.060 0.000 2.187 244 L HA -0.208 4.137 4.340 0.008 0.000 0.213 244 L C 2.147 178.973 176.870 -0.074 0.000 1.100 244 L CA 0.896 55.739 54.840 0.006 0.000 0.765 244 L CB -0.250 41.829 42.059 0.033 0.000 0.904 244 L HN 0.200 nan 8.230 nan 0.000 0.437 245 I N -1.263 119.260 120.570 -0.078 0.000 2.364 245 I HA -0.174 4.000 4.170 0.008 0.000 0.241 245 I C 2.683 178.666 176.117 -0.223 0.000 1.082 245 I CA 1.071 62.235 61.300 -0.227 0.000 1.401 245 I CB -0.264 37.668 38.000 -0.113 0.000 1.126 245 I HN 0.210 nan 8.210 nan 0.000 0.429 246 S N 0.377 116.059 115.700 -0.030 0.000 2.383 246 S HA -0.217 4.258 4.470 0.008 0.000 0.229 246 S C 1.565 176.187 174.600 0.037 0.000 1.030 246 S CA 1.551 59.781 58.200 0.049 0.000 1.002 246 S CB -0.585 62.692 63.200 0.129 0.000 0.829 246 S HN 0.326 nan 8.310 nan 0.000 0.467 247 D N 1.180 121.585 120.400 0.008 0.000 2.178 247 D HA -0.008 4.637 4.640 0.008 0.000 0.201 247 D C 1.912 178.210 176.300 -0.004 0.000 0.980 247 D CA 0.848 54.852 54.000 0.007 0.000 0.842 247 D CB -0.226 40.573 40.800 -0.001 0.000 0.948 247 D HN 0.384 nan 8.370 nan 0.000 0.472 248 V N -0.577 119.293 119.914 -0.072 0.000 2.500 248 V HA -0.132 3.992 4.120 0.008 0.000 0.243 248 V C 1.780 177.927 176.094 0.087 0.000 1.039 248 V CA 1.036 63.300 62.300 -0.060 0.000 1.053 248 V CB -0.616 31.087 31.823 -0.200 0.000 0.695 248 V HN 0.300 nan 8.190 nan 0.000 0.463 249 Y N 1.055 121.389 120.300 0.055 0.000 2.475 249 Y HA 0.239 4.793 4.550 0.008 0.000 0.289 249 Y C 1.936 177.874 175.900 0.063 0.000 1.121 249 Y CA -0.161 57.975 58.100 0.059 0.000 1.257 249 Y CB -0.286 38.208 38.460 0.058 0.000 1.026 249 Y HN 0.362 nan 8.280 nan 0.000 0.555 250 G N 1.633 110.553 108.800 0.200 0.000 2.287 250 G HA2 -0.116 3.849 3.960 0.008 0.000 0.235 250 G HA3 -0.116 3.849 3.960 0.008 0.000 0.235 250 G C 0.690 175.659 174.900 0.115 0.000 1.258 250 G CA 0.044 45.231 45.100 0.144 0.000 0.884 250 G HN 0.496 nan 8.290 nan 0.000 0.518 251 E N 1.073 121.326 120.200 0.089 0.000 2.208 251 E HA -0.144 4.210 4.350 0.008 0.000 0.193 251 E C 1.583 178.211 176.600 0.048 0.000 0.988 251 E CA 1.537 57.966 56.400 0.048 0.000 0.828 251 E CB -0.021 29.679 29.700 -0.001 0.000 0.763 251 E HN 0.524 nan 8.360 nan 0.000 0.478 252 D N 1.009 121.441 120.400 0.055 0.000 2.310 252 D HA -0.163 4.482 4.640 0.008 0.000 0.212 252 D C 0.978 177.311 176.300 0.055 0.000 0.965 252 D CA 0.792 54.823 54.000 0.051 0.000 0.879 252 D CB -0.154 40.674 40.800 0.048 0.000 0.921 252 D HN 0.178 nan 8.370 nan 0.000 0.510 253 K N -0.353 120.085 120.400 0.063 0.000 2.397 253 K HA 0.323 4.648 4.320 0.008 0.000 0.202 253 K C 1.091 177.732 176.600 0.069 0.000 1.022 253 K CA 0.388 56.712 56.287 0.061 0.000 1.141 253 K CB 1.129 33.666 32.500 0.061 0.000 0.857 253 K HN 0.301 nan 8.250 nan 0.000 0.514 254 G N 0.996 109.840 108.800 0.073 0.000 2.175 254 G HA2 -0.222 3.742 3.960 0.008 0.000 0.244 254 G HA3 -0.222 3.742 3.960 0.008 0.000 0.244 254 G C 0.444 175.410 174.900 0.109 0.000 0.982 254 G CA -0.098 45.050 45.100 0.080 0.000 0.641 254 G HN 0.508 nan 8.290 nan 0.000 0.527 255 G N -0.779 108.096 108.800 0.124 0.000 2.502 255 G HA2 0.490 4.454 3.960 0.008 0.000 0.305 255 G HA3 0.490 4.454 3.960 0.008 0.000 0.305 255 G C 0.654 175.622 174.900 0.113 0.000 1.190 255 G CA 0.649 45.846 45.100 0.161 0.000 0.933 255 G HN 0.001 nan 8.290 nan 0.000 0.503 256 D N 0.515 120.976 120.400 0.102 0.000 2.565 256 D HA -0.215 4.430 4.640 0.008 0.000 0.189 256 D C 2.292 178.574 176.300 -0.029 0.000 1.052 256 D CA 2.636 56.645 54.000 0.015 0.000 0.889 256 D CB -0.385 40.386 40.800 -0.049 0.000 0.911 256 D HN 1.084 nan 8.370 nan 0.000 0.464 257 G N -0.337 108.491 108.800 0.048 0.000 2.225 257 G HA2 -0.302 3.663 3.960 0.008 0.000 0.267 257 G HA3 -0.302 3.663 3.960 0.008 0.000 0.267 257 G C 0.231 175.205 174.900 0.123 0.000 1.024 257 G CA 0.926 46.082 45.100 0.093 0.000 0.784 257 G HN 0.630 nan 8.290 nan 0.000 0.507 258 S N -0.301 115.437 115.700 0.062 0.000 2.430 258 S HA 0.695 5.169 4.470 0.008 0.000 0.289 258 S C 1.625 176.285 174.600 0.099 0.000 1.143 258 S CA 0.580 58.816 58.200 0.060 0.000 1.067 258 S CB 1.109 64.284 63.200 -0.042 0.000 0.964 258 S HN 1.485 nan 8.310 nan 0.000 0.485 259 A N 5.639 128.572 122.820 0.188 0.000 1.969 259 A HA -0.054 4.271 4.320 0.008 0.000 0.218 259 A C 2.088 179.692 177.584 0.034 0.000 1.169 259 A CA 1.568 53.640 52.037 0.060 0.000 0.635 259 A CB -0.558 18.409 19.000 -0.055 0.000 0.810 259 A HN 0.941 nan 8.150 nan 0.000 0.445 260 R N -0.369 120.156 120.500 0.042 0.000 2.080 260 R HA -0.151 4.194 4.340 0.008 0.000 0.236 260 R C 2.331 178.642 176.300 0.018 0.000 1.137 260 R CA 2.005 58.123 56.100 0.029 0.000 0.943 260 R CB -0.366 29.950 30.300 0.027 0.000 0.846 260 R HN 0.462 nan 8.270 nan 0.000 0.431 261 R N -0.411 120.064 120.500 -0.042 0.000 2.096 261 R HA -0.070 4.275 4.340 0.008 0.000 0.235 261 R C 2.254 178.580 176.300 0.043 0.000 1.127 261 R CA 1.430 57.456 56.100 -0.124 0.000 0.968 261 R CB -0.275 29.759 30.300 -0.444 0.000 0.861 261 R HN 0.412 nan 8.270 nan 0.000 0.440 262 A N 0.765 123.675 122.820 0.150 0.000 1.873 262 A HA -0.144 4.181 4.320 0.008 0.000 0.215 262 A C 2.084 179.786 177.584 0.197 0.000 1.186 262 A CA 1.235 53.479 52.037 0.344 0.000 0.616 262 A CB -0.449 18.707 19.000 0.261 0.000 0.823 262 A HN 0.260 nan 8.150 nan 0.000 0.442 263 I N -0.444 120.198 120.570 0.119 0.000 2.286 263 I HA -0.206 3.969 4.170 0.008 0.000 0.248 263 I C 2.310 178.561 176.117 0.223 0.000 1.115 263 I CA 1.002 62.383 61.300 0.134 0.000 1.392 263 I CB -0.192 37.837 38.000 0.048 0.000 1.065 263 I HN 0.155 nan 8.210 nan 0.000 0.418 264 V N 0.866 120.879 119.914 0.164 0.000 2.358 264 V HA -0.269 3.856 4.120 0.008 0.000 0.246 264 V C 2.724 178.898 176.094 0.132 0.000 1.047 264 V CA 1.827 64.212 62.300 0.142 0.000 1.035 264 V CB -0.990 30.888 31.823 0.092 0.000 0.658 264 V HN 0.487 nan 8.190 nan 0.000 0.452 265 A N 0.136 123.055 122.820 0.166 0.000 1.892 265 A HA -0.262 4.063 4.320 0.008 0.000 0.218 265 A C 2.191 179.825 177.584 0.084 0.000 1.188 265 A CA 2.437 54.564 52.037 0.150 0.000 0.631 265 A CB -0.659 18.480 19.000 0.231 0.000 0.822 265 A HN 0.472 nan 8.150 nan 0.000 0.447 266 L N -0.277 121.009 121.223 0.104 0.000 2.056 266 L HA -0.090 4.255 4.340 0.008 0.000 0.207 266 L C 2.223 179.065 176.870 -0.046 0.000 1.078 266 L CA 2.636 57.511 54.840 0.057 0.000 0.749 266 L CB -0.712 41.429 42.059 0.136 0.000 0.901 266 L HN 0.453 nan 8.230 nan 0.000 0.433 267 K N -0.759 119.633 120.400 -0.013 0.000 2.015 267 K HA -0.259 4.065 4.320 0.008 0.000 0.216 267 K C 2.108 178.671 176.600 -0.062 0.000 1.052 267 K CA 2.599 58.780 56.287 -0.177 0.000 0.937 267 K CB -0.278 32.209 32.500 -0.021 0.000 0.719 267 K HN 0.354 nan 8.250 nan 0.000 0.446 268 M N -0.062 119.533 119.600 -0.008 0.000 2.080 268 M HA -0.198 4.287 4.480 0.008 0.000 0.260 268 M C 2.343 178.628 176.300 -0.025 0.000 1.068 268 M CA 1.789 57.089 55.300 0.000 0.000 1.109 268 M CB -0.330 32.283 32.600 0.022 0.000 1.342 268 M HN 0.333 nan 8.290 nan 0.000 0.405 269 A N -0.453 122.340 122.820 -0.044 0.000 1.908 269 A HA -0.210 4.115 4.320 0.008 0.000 0.218 269 A C 2.281 179.793 177.584 -0.120 0.000 1.181 269 A CA 1.894 53.886 52.037 -0.074 0.000 0.627 269 A CB -1.340 17.612 19.000 -0.080 0.000 0.818 269 A HN 0.628 nan 8.150 nan 0.000 0.445 270 C N 0.186 119.376 119.300 -0.182 0.000 2.429 270 C HA -0.099 4.365 4.460 0.008 0.000 0.277 270 C C 2.737 177.655 174.990 -0.121 0.000 1.262 270 C CA 1.121 59.965 59.018 -0.291 0.000 1.733 270 C CB -1.247 26.074 27.740 -0.697 0.000 2.010 270 C HN 0.837 nan 8.230 nan 0.000 0.483 271 E N 0.457 120.669 120.200 0.020 0.000 2.150 271 E HA -0.187 4.168 4.350 0.008 0.000 0.193 271 E C 1.916 178.521 176.600 0.008 0.000 0.985 271 E CA 1.089 57.529 56.400 0.067 0.000 0.814 271 E CB -0.450 29.294 29.700 0.073 0.000 0.752 271 E HN 0.616 nan 8.360 nan 0.000 0.466 272 M N 1.157 120.747 119.600 -0.017 0.000 2.159 272 M HA -0.105 4.380 4.480 0.008 0.000 0.263 272 M C 2.519 178.799 176.300 -0.033 0.000 1.063 272 M CA 1.695 56.981 55.300 -0.023 0.000 1.110 272 M CB -0.231 32.353 32.600 -0.026 0.000 1.374 272 M HN 0.296 nan 8.290 nan 0.000 0.411 273 A N -0.007 122.778 122.820 -0.057 0.000 1.858 273 A HA -0.207 4.118 4.320 0.008 0.000 0.216 273 A C 1.893 179.452 177.584 -0.042 0.000 1.190 273 A CA 1.912 53.911 52.037 -0.064 0.000 0.617 273 A CB -0.797 18.140 19.000 -0.104 0.000 0.827 273 A HN 0.475 nan 8.150 nan 0.000 0.443 274 E N -0.454 119.726 120.200 -0.033 0.000 2.049 274 E HA -0.203 4.152 4.350 0.008 0.000 0.198 274 E C 2.246 178.846 176.600 -0.001 0.000 1.007 274 E CA 1.371 57.769 56.400 -0.005 0.000 0.809 274 E CB -0.309 29.413 29.700 0.036 0.000 0.749 274 E HN 0.582 nan 8.360 nan 0.000 0.450 275 A N 0.325 123.146 122.820 0.000 0.000 2.032 275 A HA -0.208 4.117 4.320 0.008 0.000 0.221 275 A C 2.032 179.613 177.584 -0.005 0.000 1.165 275 A CA 1.617 53.654 52.037 -0.001 0.000 0.645 275 A CB -0.449 18.550 19.000 -0.001 0.000 0.807 275 A HN 0.256 nan 8.150 nan 0.000 0.453 276 M N -1.863 117.731 119.600 -0.010 0.000 2.595 276 M HA 0.153 4.638 4.480 0.008 0.000 0.248 276 M C 1.496 177.790 176.300 -0.010 0.000 1.119 276 M CA 0.811 56.105 55.300 -0.010 0.000 1.079 276 M CB 0.162 32.753 32.600 -0.015 0.000 1.472 276 M HN 0.641 nan 8.290 nan 0.000 0.501 277 G N 1.106 109.900 108.800 -0.010 0.000 2.176 277 G HA2 -0.256 3.709 3.960 0.008 0.000 0.253 277 G HA3 -0.256 3.709 3.960 0.008 0.000 0.253 277 G C 0.197 175.089 174.900 -0.013 0.000 0.979 277 G CA -0.027 45.068 45.100 -0.009 0.000 0.641 277 G HN 0.346 nan 8.290 nan 0.000 0.530 278 R N 0.735 121.223 120.500 -0.020 0.000 2.738 278 R HA 0.453 4.798 4.340 0.008 0.000 0.268 278 R C 1.122 177.403 176.300 -0.031 0.000 1.062 278 R CA 0.824 56.908 56.100 -0.027 0.000 1.158 278 R CB 0.346 30.624 30.300 -0.036 0.000 1.046 278 R HN 0.404 nan 8.270 nan 0.000 0.493 279 D N -1.598 118.784 120.400 -0.031 0.000 2.513 279 D HA 0.101 4.746 4.640 0.008 0.000 0.222 279 D C -0.846 175.429 176.300 -0.042 0.000 1.210 279 D CA -0.370 53.610 54.000 -0.034 0.000 0.825 279 D CB 0.242 41.030 40.800 -0.020 0.000 1.037 279 D HN 0.325 nan 8.370 nan 0.000 0.506 280 S N -0.992 114.679 115.700 -0.049 0.000 2.651 280 S HA 0.622 5.097 4.470 0.008 0.000 0.279 280 S C -0.360 174.178 174.600 -0.102 0.000 1.148 280 S CA -1.056 57.111 58.200 -0.054 0.000 0.837 280 S CB 1.335 64.525 63.200 -0.017 0.000 1.138 280 S HN 0.082 nan 8.310 nan 0.000 0.478 281 L N 2.168 123.286 121.223 -0.174 0.000 2.464 281 L HA 0.571 4.916 4.340 0.008 0.000 0.264 281 L C 0.689 177.372 176.870 -0.311 0.000 1.199 281 L CA -0.248 54.384 54.840 -0.345 0.000 0.818 281 L CB 1.061 42.721 42.059 -0.666 0.000 1.102 281 L HN 1.003 nan 8.230 nan 0.000 0.473 282 S N -0.867 114.690 115.700 -0.238 0.000 2.634 282 S HA 0.329 4.804 4.470 0.008 0.000 0.296 282 S C 0.368 174.972 174.600 0.006 0.000 1.104 282 S CA -0.916 57.264 58.200 -0.034 0.000 0.920 282 S CB 1.783 64.984 63.200 0.002 0.000 1.111 282 S HN 0.650 nan 8.310 nan 0.000 0.493 283 E N 0.743 121.044 120.200 0.169 0.000 2.118 283 E HA -0.188 4.167 4.350 0.008 0.000 0.195 283 E C 0.747 177.382 176.600 0.059 0.000 0.992 283 E CA 1.555 58.046 56.400 0.152 0.000 0.804 283 E CB -0.258 29.517 29.700 0.126 0.000 0.741 283 E HN 0.643 nan 8.360 nan 0.000 0.458 284 D N 0.957 121.377 120.400 0.034 0.000 2.123 284 D HA -0.155 4.489 4.640 0.008 0.000 0.196 284 D C 2.087 178.387 176.300 -0.000 0.000 0.992 284 D CA 0.925 54.933 54.000 0.014 0.000 0.833 284 D CB -0.265 40.540 40.800 0.009 0.000 0.954 284 D HN 0.160 nan 8.370 nan 0.000 0.455 285 L N 0.106 121.318 121.223 -0.018 0.000 2.056 285 L HA -0.121 4.224 4.340 0.008 0.000 0.207 285 L C 2.549 179.399 176.870 -0.033 0.000 1.078 285 L CA 0.484 55.303 54.840 -0.034 0.000 0.749 285 L CB -0.296 41.725 42.059 -0.063 0.000 0.901 285 L HN -0.061 nan 8.230 nan 0.000 0.433 286 V N -0.151 119.742 119.914 -0.035 0.000 2.261 286 V HA -0.283 3.842 4.120 0.008 0.000 0.246 286 V C 2.635 178.725 176.094 -0.007 0.000 1.047 286 V CA 1.783 64.071 62.300 -0.019 0.000 1.015 286 V CB -0.592 31.239 31.823 0.013 0.000 0.642 286 V HN 0.392 nan 8.190 nan 0.000 0.446 287 R N -0.052 120.450 120.500 0.003 0.000 2.081 287 R HA -0.213 4.132 4.340 0.008 0.000 0.235 287 R C 2.397 178.698 176.300 0.003 0.000 1.131 287 R CA 1.705 57.804 56.100 -0.001 0.000 0.960 287 R CB -0.379 29.925 30.300 0.007 0.000 0.856 287 R HN 0.344 nan 8.270 nan 0.000 0.436 288 K N 0.955 121.358 120.400 0.004 0.000 2.059 288 K HA -0.190 4.135 4.320 0.008 0.000 0.212 288 K C 1.896 178.506 176.600 0.016 0.000 1.050 288 K CA 1.938 58.230 56.287 0.008 0.000 0.927 288 K CB -0.405 32.096 32.500 0.002 0.000 0.714 288 K HN 0.194 nan 8.250 nan 0.000 0.447 289 A N -0.185 122.642 122.820 0.012 0.000 1.933 289 A HA -0.104 4.220 4.320 0.008 0.000 0.218 289 A C 2.327 179.946 177.584 0.059 0.000 1.175 289 A CA 1.792 53.846 52.037 0.028 0.000 0.628 289 A CB -0.661 18.350 19.000 0.018 0.000 0.814 289 A HN 0.159 nan 8.150 nan 0.000 0.444 290 V N 0.664 120.601 119.914 0.039 0.000 2.515 290 V HA -0.181 3.944 4.120 0.008 0.000 0.250 290 V C 2.861 179.017 176.094 0.103 0.000 1.058 290 V CA 2.238 64.570 62.300 0.053 0.000 1.064 290 V CB -0.404 31.371 31.823 -0.079 0.000 0.675 290 V HN 0.828 nan 8.190 nan 0.000 0.461 291 S N -0.458 115.279 115.700 0.062 0.000 2.478 291 S HA -0.008 4.467 4.470 0.008 0.000 0.222 291 S C 1.529 176.164 174.600 0.059 0.000 1.008 291 S CA 0.448 58.683 58.200 0.059 0.000 0.928 291 S CB -0.101 63.121 63.200 0.036 0.000 0.781 291 S HN 0.724 nan 8.310 nan 0.000 0.518 292 E N 1.217 121.451 120.200 0.057 0.000 2.415 292 E HA 0.149 4.504 4.350 0.008 0.000 0.197 292 E C 0.637 177.273 176.600 0.059 0.000 1.007 292 E CA -0.259 56.170 56.400 0.048 0.000 0.890 292 E CB -0.139 29.581 29.700 0.034 0.000 0.891 292 E HN 0.649 nan 8.360 nan 0.000 0.496 297 S N 2.495 118.206 115.700 0.019 0.000 2.571 297 S HA 0.324 4.799 4.470 0.008 0.000 0.297 297 S C 0.188 174.809 174.600 0.034 0.000 1.234 297 S CA 0.334 58.555 58.200 0.035 0.000 1.120 297 S CB -0.527 62.704 63.200 0.051 0.000 0.923 297 S HN 1.422 nan 8.310 nan 0.000 0.504 298 I N 4.855 125.440 120.570 0.025 0.000 2.382 298 I HA 0.381 4.556 4.170 0.008 0.000 0.285 298 I C -0.842 175.302 176.117 0.044 0.000 1.007 298 I CA -0.711 60.600 61.300 0.018 0.000 1.142 298 I CB 1.247 39.242 38.000 -0.009 0.000 1.289 298 I HN 0.602 nan 8.210 nan 0.000 0.453 299 Q N 5.177 125.015 119.800 0.063 0.000 2.406 299 Q HA 0.161 4.506 4.340 0.008 0.000 0.242 299 Q C 1.361 177.419 176.000 0.097 0.000 1.036 299 Q CA -0.155 55.731 55.803 0.138 0.000 0.904 299 Q CB 1.248 30.106 28.738 0.199 0.000 1.244 299 Q HN 0.804 nan 8.270 nan 0.000 0.478 300 T N -1.364 113.257 114.554 0.112 0.000 2.881 300 T HA -0.254 4.101 4.350 0.008 0.000 0.270 300 T C 1.501 176.246 174.700 0.074 0.000 1.068 300 T CA 1.741 63.880 62.100 0.064 0.000 1.131 300 T CB -0.326 68.572 68.868 0.050 0.000 0.871 300 T HN 0.856 nan 8.240 nan 0.000 0.479 301 H N -0.164 118.906 119.070 -0.000 0.000 2.457 301 H HA 0.170 4.731 4.556 0.008 0.000 0.294 301 H C 2.225 177.560 175.328 0.012 0.000 1.064 301 H CA 1.101 57.150 56.048 0.002 0.000 1.330 301 H CB -0.220 29.542 29.762 -0.001 0.000 1.395 301 H HN 0.268 nan 8.280 nan 0.000 0.541 302 E N 1.220 121.110 120.200 -0.517 0.000 2.047 302 E HA -0.055 4.300 4.350 0.008 0.000 0.191 302 E C 2.264 178.774 176.600 -0.151 0.000 0.987 302 E CA 0.957 57.132 56.400 -0.376 0.000 0.799 302 E CB -0.178 29.336 29.700 -0.310 0.000 0.752 302 E HN 0.587 nan 8.360 nan 0.000 0.449 303 L N 0.447 121.610 121.223 -0.099 0.000 2.056 303 L HA -0.132 4.213 4.340 0.008 0.000 0.207 303 L C 2.269 179.114 176.870 -0.043 0.000 1.078 303 L CA 1.271 56.074 54.840 -0.061 0.000 0.749 303 L CB -0.492 41.539 42.059 -0.047 0.000 0.901 303 L HN 0.133 nan 8.230 nan 0.000 0.433 304 E N 0.459 120.643 120.200 -0.026 0.000 2.209 304 E HA -0.231 4.124 4.350 0.008 0.000 0.196 304 E C 2.155 178.751 176.600 -0.006 0.000 0.993 304 E CA 1.125 57.520 56.400 -0.008 0.000 0.819 304 E CB -0.153 29.557 29.700 0.018 0.000 0.745 304 E HN 0.518 nan 8.360 nan 0.000 0.477 305 A N 0.575 123.388 122.820 -0.012 0.000 2.168 305 A HA -0.021 4.304 4.320 0.008 0.000 0.215 305 A C 0.841 178.437 177.584 0.019 0.000 1.152 305 A CA 0.303 52.344 52.037 0.007 0.000 0.716 305 A CB 0.047 19.049 19.000 0.004 0.000 0.794 305 A HN 0.013 nan 8.150 nan 0.000 0.465 306 L N 0.643 121.867 121.223 0.002 0.000 2.350 306 L HA 0.281 4.626 4.340 0.008 0.000 0.275 306 L C 1.163 178.013 176.870 -0.034 0.000 1.099 306 L CA -0.019 54.823 54.840 0.003 0.000 0.808 306 L CB 1.122 43.166 42.059 -0.026 0.000 1.149 306 L HN 0.314 nan 8.230 nan 0.000 0.442 307 S N 3.045 118.717 115.700 -0.046 0.000 2.573 307 S HA 0.129 4.604 4.470 0.008 0.000 0.277 307 S C 1.567 176.075 174.600 -0.154 0.000 1.346 307 S CA -0.303 57.853 58.200 -0.073 0.000 1.034 307 S CB 0.150 63.327 63.200 -0.039 0.000 0.879 307 S HN 0.482 nan 8.310 nan 0.000 0.528 308 I N 1.549 122.044 120.570 -0.124 0.000 2.236 308 I HA -0.239 3.936 4.170 0.008 0.000 0.249 308 I C 2.521 178.422 176.117 -0.361 0.000 1.102 308 I CA 1.642 62.804 61.300 -0.230 0.000 1.365 308 I CB -0.546 37.330 38.000 -0.206 0.000 1.051 308 I HN 0.772 nan 8.210 nan 0.000 0.420 309 H N 0.834 119.723 119.070 -0.302 0.000 2.403 309 H HA -0.062 4.498 4.556 0.008 0.000 0.298 309 H C 2.112 177.156 175.328 -0.473 0.000 1.059 309 H CA 1.253 57.113 56.048 -0.314 0.000 1.363 309 H CB 0.072 29.697 29.762 -0.227 0.000 1.410 309 H HN 0.490 nan 8.280 nan 0.000 0.528 310 E N 0.570 120.393 120.200 -0.628 0.000 2.085 310 E HA -0.150 4.205 4.350 0.008 0.000 0.194 310 E C 2.147 178.606 176.600 -0.236 0.000 0.994 310 E CA 0.590 56.740 56.400 -0.417 0.000 0.801 310 E CB -0.059 29.463 29.700 -0.296 0.000 0.743 310 E HN 0.167 nan 8.360 nan 0.000 0.453 311 L N 0.931 122.016 121.223 -0.230 0.000 2.046 311 L HA -0.131 4.214 4.340 0.008 0.000 0.208 311 L C 2.366 179.119 176.870 -0.196 0.000 1.077 311 L CA 1.309 56.035 54.840 -0.189 0.000 0.747 311 L CB -0.703 41.238 42.059 -0.197 0.000 0.896 311 L HN 0.133 nan 8.230 nan 0.000 0.432 312 I N -0.952 119.457 120.570 -0.269 0.000 2.226 312 I HA -0.328 3.847 4.170 0.008 0.000 0.245 312 I C 2.323 178.439 176.117 -0.002 0.000 1.100 312 I CA 1.307 62.481 61.300 -0.210 0.000 1.374 312 I CB -0.192 37.634 38.000 -0.290 0.000 1.057 312 I HN 0.162 nan 8.210 nan 0.000 0.413 313 I N -0.422 120.143 120.570 -0.009 0.000 2.286 313 I HA -0.259 3.916 4.170 0.008 0.000 0.245 313 I C 2.428 178.515 176.117 -0.049 0.000 1.104 313 I CA 0.851 62.145 61.300 -0.010 0.000 1.397 313 I CB -0.338 37.586 38.000 -0.127 0.000 1.072 313 I HN 0.199 nan 8.210 nan 0.000 0.417 314 L N 1.119 122.293 121.223 -0.082 0.000 2.013 314 L HA -0.237 4.107 4.340 0.008 0.000 0.212 314 L C 2.645 179.493 176.870 -0.037 0.000 1.073 314 L CA 1.868 56.665 54.840 -0.071 0.000 0.753 314 L CB -0.784 41.225 42.059 -0.083 0.000 0.890 314 L HN 0.134 nan 8.230 nan 0.000 0.432 315 R N -0.638 119.848 120.500 -0.023 0.000 2.083 315 R HA -0.183 4.162 4.340 0.008 0.000 0.237 315 R C 2.316 178.637 176.300 0.035 0.000 1.137 315 R CA 2.118 58.226 56.100 0.013 0.000 0.951 315 R CB -0.468 29.860 30.300 0.045 0.000 0.851 315 R HN 0.455 nan 8.270 nan 0.000 0.434 316 L N 0.240 121.495 121.223 0.054 0.000 2.056 316 L HA -0.157 4.187 4.340 0.008 0.000 0.207 316 L C 2.498 179.401 176.870 0.054 0.000 1.078 316 L CA 1.047 55.931 54.840 0.073 0.000 0.749 316 L CB -0.295 41.833 42.059 0.115 0.000 0.901 316 L HN 0.218 nan 8.230 nan 0.000 0.433 317 I N -0.226 120.362 120.570 0.030 0.000 2.226 317 I HA -0.302 3.873 4.170 0.008 0.000 0.245 317 I C 2.787 178.908 176.117 0.006 0.000 1.100 317 I CA 1.140 62.454 61.300 0.023 0.000 1.374 317 I CB -0.457 37.539 38.000 -0.007 0.000 1.057 317 I HN 0.229 nan 8.210 nan 0.000 0.413 318 A N 1.436 124.252 122.820 -0.007 0.000 1.858 318 A HA -0.251 4.074 4.320 0.008 0.000 0.216 318 A C 2.251 179.833 177.584 -0.004 0.000 1.190 318 A CA 1.981 54.008 52.037 -0.018 0.000 0.617 318 A CB -0.805 18.181 19.000 -0.023 0.000 0.827 318 A HN 0.635 nan 8.150 nan 0.000 0.443 319 E N 0.020 120.228 120.200 0.013 0.000 2.153 319 E HA -0.066 4.289 4.350 0.008 0.000 0.194 319 E C 1.892 178.507 176.600 0.024 0.000 0.988 319 E CA 1.101 57.512 56.400 0.019 0.000 0.811 319 E CB -0.445 29.272 29.700 0.028 0.000 0.746 319 E HN 0.479 nan 8.360 nan 0.000 0.466 320 A N 1.158 123.999 122.820 0.034 0.000 2.070 320 A HA -0.118 4.206 4.320 0.008 0.000 0.220 320 A C 2.264 179.863 177.584 0.025 0.000 1.159 320 A CA 1.789 53.853 52.037 0.044 0.000 0.656 320 A CB -0.685 18.357 19.000 0.071 0.000 0.800 320 A HN 0.331 nan 8.150 nan 0.000 0.453 321 T N -0.328 114.227 114.554 0.000 0.000 2.852 321 T HA -0.030 4.325 4.350 0.008 0.000 0.256 321 T C 1.812 176.503 174.700 -0.014 0.000 1.038 321 T CA 1.154 63.239 62.100 -0.025 0.000 1.141 321 T CB -0.313 68.520 68.868 -0.057 0.000 0.869 321 T HN 0.349 nan 8.240 nan 0.000 0.439 322 L N 1.670 122.888 121.223 -0.008 0.000 2.127 322 L HA 0.109 4.454 4.340 0.008 0.000 0.211 322 L C 1.892 178.766 176.870 0.006 0.000 1.089 322 L CA 1.548 56.386 54.840 -0.002 0.000 0.757 322 L CB -0.692 41.366 42.059 -0.001 0.000 0.899 322 L HN 0.287 nan 8.230 nan 0.000 0.434 323 G N -1.680 107.127 108.800 0.013 0.000 3.496 323 G HA2 0.354 4.319 3.960 0.008 0.000 0.273 323 G HA3 0.354 4.319 3.960 0.008 0.000 0.273 323 G C 1.096 176.011 174.900 0.024 0.000 1.279 323 G CA 0.142 45.253 45.100 0.019 0.000 1.041 323 G HN 0.800 nan 8.290 nan 0.000 0.539 324 G N 0.106 108.918 108.800 0.020 0.000 2.175 324 G HA2 -0.337 3.627 3.960 0.008 0.000 0.265 324 G HA3 -0.337 3.627 3.960 0.008 0.000 0.265 324 G C 0.723 175.646 174.900 0.038 0.000 0.979 324 G CA 0.616 45.731 45.100 0.025 0.000 0.663 324 G HN 0.643 nan 8.290 nan 0.000 0.533 325 M N 1.651 121.277 119.600 0.043 0.000 3.234 325 M HA 0.311 4.796 4.480 0.008 0.000 0.211 325 M C 0.457 176.800 176.300 0.072 0.000 1.149 325 M CA -0.336 55.006 55.300 0.069 0.000 1.050 325 M CB 0.024 32.668 32.600 0.074 0.000 1.281 325 M HN 0.338 nan 8.290 nan 0.000 0.574 326 E N 2.627 122.852 120.200 0.042 0.000 2.415 326 E HA -0.037 4.318 4.350 0.008 0.000 0.260 326 E C -1.602 175.033 176.600 0.059 0.000 1.016 326 E CA 0.523 56.893 56.400 -0.050 0.000 0.924 326 E CB 0.380 29.998 29.700 -0.137 0.000 0.961 326 E HN 0.627 nan 8.360 nan 0.000 0.459 327 W N 2.489 123.828 121.300 0.064 0.000 3.079 327 W HA -0.118 4.547 4.660 0.007 0.000 0.463 327 W C -0.935 175.634 176.519 0.084 0.000 1.838 327 W CA -0.416 56.970 57.345 0.068 0.000 0.460 327 W CB -0.890 28.593 29.460 0.038 0.000 2.859 327 W HN 0.544 nan 8.180 nan 0.000 0.418 328 I N 5.342 126.136 120.570 0.374 0.000 2.509 328 I HA 0.388 4.563 4.170 0.008 0.000 0.293 328 I C 0.324 176.639 176.117 0.330 0.000 1.020 328 I CA -0.852 60.624 61.300 0.292 0.000 1.088 328 I CB 0.773 38.914 38.000 0.235 0.000 1.267 328 I HN 0.348 nan 8.210 nan 0.000 0.430 329 N N 6.264 125.112 118.700 0.247 0.000 2.513 329 N HA 0.155 4.900 4.740 0.008 0.000 0.274 329 N C 0.724 176.417 175.510 0.306 0.000 1.189 329 N CA -0.030 53.154 53.050 0.223 0.000 0.975 329 N CB 1.656 40.224 38.487 0.134 0.000 1.157 329 N HN 0.733 nan 8.380 nan 0.000 0.465 330 A N 2.163 125.185 122.820 0.336 0.000 1.927 330 A HA -0.169 4.156 4.320 0.008 0.000 0.220 330 A C 2.067 179.855 177.584 0.340 0.000 1.185 330 A CA 2.277 54.578 52.037 0.441 0.000 0.639 330 A CB -1.577 17.652 19.000 0.382 0.000 0.820 330 A HN 0.876 nan 8.150 nan 0.000 0.451 331 G N -0.585 108.360 108.800 0.242 0.000 2.480 331 G HA2 -0.208 3.757 3.960 0.008 0.000 0.216 331 G HA3 -0.208 3.757 3.960 0.008 0.000 0.216 331 G C 1.579 176.586 174.900 0.178 0.000 1.200 331 G CA 0.921 46.138 45.100 0.196 0.000 0.782 331 G HN 0.417 nan 8.290 nan 0.000 0.554 332 L N -0.302 121.021 121.223 0.166 0.000 2.042 332 L HA -0.091 4.254 4.340 0.008 0.000 0.210 332 L C 2.820 179.791 176.870 0.168 0.000 1.076 332 L CA 1.219 56.148 54.840 0.147 0.000 0.749 332 L CB -0.319 41.823 42.059 0.138 0.000 0.893 332 L HN 0.265 nan 8.230 nan 0.000 0.432 333 L N 0.246 121.600 121.223 0.219 0.000 1.990 333 L HA -0.266 4.079 4.340 0.008 0.000 0.213 333 L C 2.724 179.738 176.870 0.239 0.000 1.072 333 L CA 1.863 56.844 54.840 0.236 0.000 0.755 333 L CB -0.783 41.435 42.059 0.266 0.000 0.889 333 L HN 0.167 nan 8.230 nan 0.000 0.432 334 R N -0.288 120.339 120.500 0.212 0.000 2.096 334 R HA -0.216 4.129 4.340 0.008 0.000 0.240 334 R C 2.377 178.711 176.300 0.056 0.000 1.139 334 R CA 2.102 58.206 56.100 0.007 0.000 0.952 334 R CB -0.779 29.506 30.300 -0.025 0.000 0.854 334 R HN 0.614 nan 8.270 nan 0.000 0.436 335 Q N -0.327 119.525 119.800 0.086 0.000 2.002 335 Q HA -0.163 4.182 4.340 0.008 0.000 0.204 335 Q C 2.199 178.235 176.000 0.060 0.000 0.988 335 Q CA 2.224 58.065 55.803 0.062 0.000 0.843 335 Q CB -0.098 28.683 28.738 0.073 0.000 0.908 335 Q HN 0.318 nan 8.270 nan 0.000 0.420 336 R N -0.848 119.709 120.500 0.094 0.000 2.127 336 R HA -0.206 4.139 4.340 0.008 0.000 0.238 336 R C 2.205 178.570 176.300 0.108 0.000 1.134 336 R CA 1.509 57.665 56.100 0.093 0.000 0.975 336 R CB -0.392 29.976 30.300 0.113 0.000 0.865 336 R HN 0.402 nan 8.270 nan 0.000 0.447 337 Y N 1.843 122.162 120.300 0.032 0.000 2.163 337 Y HA -0.163 4.391 4.550 0.007 0.000 0.288 337 Y C 1.820 177.726 175.900 0.010 0.000 1.136 337 Y CA 1.488 59.611 58.100 0.038 0.000 1.147 337 Y CB -0.134 38.355 38.460 0.049 0.000 0.987 337 Y HN 0.002 nan 8.280 nan 0.000 0.509 338 E N 0.060 120.121 120.200 -0.232 0.000 2.031 338 E HA -0.221 4.134 4.350 0.008 0.000 0.193 338 E C 1.855 178.340 176.600 -0.192 0.000 0.994 338 E CA 1.392 57.620 56.400 -0.287 0.000 0.800 338 E CB -0.202 29.413 29.700 -0.142 0.000 0.752 338 E HN 0.487 nan 8.360 nan 0.000 0.447 339 D N 0.418 120.761 120.400 -0.095 0.000 2.126 339 D HA -0.214 4.431 4.640 0.008 0.000 0.190 339 D C 1.871 178.131 176.300 -0.067 0.000 1.001 339 D CA 1.718 55.684 54.000 -0.058 0.000 0.841 339 D CB -0.390 40.399 40.800 -0.017 0.000 0.949 339 D HN 0.206 nan 8.370 nan 0.000 0.446 340 A N 0.581 123.369 122.820 -0.054 0.000 1.898 340 A HA -0.130 4.194 4.320 0.008 0.000 0.216 340 A C 2.384 179.984 177.584 0.027 0.000 1.181 340 A CA 2.111 54.147 52.037 -0.001 0.000 0.620 340 A CB -0.517 18.537 19.000 0.091 0.000 0.819 340 A HN 0.276 nan 8.150 nan 0.000 0.442 341 S N 0.337 115.975 115.700 -0.103 0.000 2.351 341 S HA -0.188 4.287 4.470 0.008 0.000 0.220 341 S C 1.869 176.463 174.600 -0.011 0.000 1.035 341 S CA 1.489 59.645 58.200 -0.074 0.000 1.031 341 S CB -0.793 62.244 63.200 -0.271 0.000 0.928 341 S HN 0.385 nan 8.310 nan 0.000 0.433 342 L N 1.595 122.778 121.223 -0.067 0.000 1.956 342 L HA -0.195 4.150 4.340 0.008 0.000 0.216 342 L C 3.092 179.938 176.870 -0.040 0.000 1.073 342 L CA 2.210 57.024 54.840 -0.044 0.000 0.762 342 L CB -1.030 40.995 42.059 -0.057 0.000 0.889 342 L HN 0.590 nan 8.230 nan 0.000 0.433 343 T N -3.163 111.357 114.554 -0.057 0.000 2.698 343 T HA -0.244 4.110 4.350 0.008 0.000 0.260 343 T C 1.830 176.459 174.700 -0.119 0.000 1.044 343 T CA 1.415 63.472 62.100 -0.072 0.000 1.149 343 T CB -0.493 68.336 68.868 -0.065 0.000 0.864 343 T HN 0.224 nan 8.240 nan 0.000 0.419 344 M N -0.288 119.201 119.600 -0.184 0.000 2.254 344 M HA 0.077 4.562 4.480 0.008 0.000 0.265 344 M C 1.126 177.102 176.300 -0.540 0.000 1.066 344 M CA 1.559 56.619 55.300 -0.400 0.000 1.123 344 M CB 0.050 32.304 32.600 -0.577 0.000 1.388 344 M HN 0.348 nan 8.290 nan 0.000 0.425 345 Y N -0.571 119.686 120.300 -0.072 0.000 2.445 345 Y HA 0.200 4.755 4.550 0.007 0.000 0.247 345 Y C 0.165 176.027 175.900 -0.062 0.000 1.129 345 Y CA -0.292 57.762 58.100 -0.077 0.000 1.251 345 Y CB 0.119 38.509 38.460 -0.117 0.000 1.176 345 Y HN 0.365 nan 8.280 nan 0.000 0.522 346 N N 0.013 118.741 118.700 0.046 0.000 2.716 346 N HA -0.169 4.576 4.740 0.008 0.000 0.250 346 N C -1.012 174.526 175.510 0.047 0.000 1.033 346 N CA 0.546 53.613 53.050 0.028 0.000 0.727 346 N CB -1.838 36.656 38.487 0.011 0.000 0.950 346 N HN 0.160 nan 8.380 nan 0.000 0.541 347 V N -3.405 116.545 119.914 0.058 0.000 2.823 347 V HA 0.655 4.779 4.120 0.008 0.000 0.312 347 V C 0.259 176.398 176.094 0.076 0.000 1.072 347 V CA -1.520 60.829 62.300 0.082 0.000 0.937 347 V CB 2.128 34.019 31.823 0.113 0.000 1.013 347 V HN 0.284 nan 8.190 nan 0.000 0.430 348 K N 3.657 124.103 120.400 0.078 0.000 2.298 348 K HA 0.561 4.885 4.320 0.008 0.000 0.280 348 K C -2.540 174.094 176.600 0.058 0.000 1.032 348 K CA -1.215 55.093 56.287 0.035 0.000 0.958 348 K CB 0.278 32.786 32.500 0.013 0.000 0.978 348 K HN 0.569 nan 8.250 nan 0.000 0.472 349 P HA 0.002 nan 4.420 nan 0.000 0.267 349 P C -0.690 176.636 177.300 0.042 0.000 1.205 349 P CA -0.114 62.958 63.100 -0.046 0.000 0.765 349 P CB 0.500 32.069 31.700 -0.219 0.000 0.828 350 R N 1.773 122.356 120.500 0.139 0.000 2.694 350 R HA 0.315 4.659 4.340 0.008 0.000 0.268 350 R C 1.246 177.552 176.300 0.011 0.000 1.061 350 R CA -0.049 56.069 56.100 0.030 0.000 1.133 350 R CB -0.155 30.156 30.300 0.019 0.000 1.020 350 R HN 0.589 nan 8.270 nan 0.000 0.475 351 G N 0.526 109.295 108.800 -0.052 0.000 2.667 351 G HA2 0.006 3.971 3.960 0.008 0.000 0.250 351 G HA3 0.006 3.971 3.960 0.008 0.000 0.250 351 G C 0.542 175.365 174.900 -0.128 0.000 1.212 351 G CA -0.337 44.707 45.100 -0.094 0.000 0.874 351 G HN 0.618 nan 8.290 nan 0.000 0.561 352 Y N -0.209 120.019 120.300 -0.119 0.000 2.102 352 Y HA -0.222 4.333 4.550 0.008 0.000 0.280 352 Y C 3.399 179.064 175.900 -0.391 0.000 1.178 352 Y CA 2.159 60.101 58.100 -0.264 0.000 1.146 352 Y CB -0.446 37.879 38.460 -0.224 0.000 0.968 352 Y HN 0.530 nan 8.280 nan 0.000 0.504 353 T N -0.769 113.753 114.554 -0.053 0.000 2.652 353 T HA -0.311 4.044 4.350 0.008 0.000 0.267 353 T C 1.876 176.513 174.700 -0.106 0.000 1.039 353 T CA 1.892 63.959 62.100 -0.055 0.000 1.153 353 T CB -0.317 68.543 68.868 -0.015 0.000 0.863 353 T HN 0.267 nan 8.240 nan 0.000 0.428 354 Q N -0.402 119.309 119.800 -0.147 0.000 2.124 354 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 354 Q C 1.873 177.649 176.000 -0.373 0.000 0.977 354 Q CA 1.565 57.183 55.803 -0.309 0.000 0.850 354 Q CB -0.619 27.945 28.738 -0.290 0.000 0.901 354 Q HN 0.731 nan 8.270 nan 0.000 0.429 355 Y N 0.004 120.135 120.300 -0.282 0.000 2.128 355 Y HA -0.289 4.266 4.550 0.007 0.000 0.284 355 Y C 1.792 177.671 175.900 -0.035 0.000 1.154 355 Y CA 2.513 60.504 58.100 -0.182 0.000 1.149 355 Y CB -0.449 37.848 38.460 -0.271 0.000 0.976 355 Y HN 0.401 nan 8.280 nan 0.000 0.505 356 H N -1.132 117.886 119.070 -0.087 0.000 2.423 356 H HA -0.094 4.466 4.556 0.008 0.000 0.297 356 H C 2.284 177.537 175.328 -0.124 0.000 1.075 356 H CA 1.037 57.015 56.048 -0.117 0.000 1.342 356 H CB -0.015 29.777 29.762 0.050 0.000 1.395 356 H HN 0.327 nan 8.280 nan 0.000 0.530 357 I N 0.337 120.886 120.570 -0.035 0.000 2.179 357 I HA -0.335 3.839 4.170 0.008 0.000 0.242 357 I C 1.784 177.885 176.117 -0.026 0.000 1.088 357 I CA 1.410 62.657 61.300 -0.088 0.000 1.357 357 I CB -0.319 37.551 38.000 -0.216 0.000 1.051 357 I HN 0.312 nan 8.210 nan 0.000 0.409 358 Y N 0.050 120.307 120.300 -0.072 0.000 2.114 358 Y HA -0.318 4.237 4.550 0.008 0.000 0.282 358 Y C 2.527 178.344 175.900 -0.140 0.000 1.165 358 Y CA 0.895 58.940 58.100 -0.092 0.000 1.148 358 Y CB -0.257 38.111 38.460 -0.153 0.000 0.972 358 Y HN 0.140 nan 8.280 nan 0.000 0.504 359 L N -0.296 120.857 121.223 -0.117 0.000 2.027 359 L HA -0.235 4.110 4.340 0.008 0.000 0.206 359 L C 2.487 179.334 176.870 -0.038 0.000 1.074 359 L CA 1.182 55.882 54.840 -0.233 0.000 0.745 359 L CB -0.345 41.444 42.059 -0.449 0.000 0.898 359 L HN 0.093 nan 8.230 nan 0.000 0.433 360 K N -0.597 119.822 120.400 0.032 0.000 2.020 360 K HA -0.273 4.052 4.320 0.008 0.000 0.212 360 K C 2.198 178.865 176.600 0.112 0.000 1.050 360 K CA 1.687 58.026 56.287 0.086 0.000 0.929 360 K CB -0.490 32.058 32.500 0.079 0.000 0.714 360 K HN 0.331 nan 8.250 nan 0.000 0.443 361 H N -0.230 118.857 119.070 0.029 0.000 2.352 361 H HA -0.112 4.448 4.556 0.008 0.000 0.299 361 H C 1.976 177.318 175.328 0.023 0.000 1.097 361 H CA 1.869 57.938 56.048 0.036 0.000 1.311 361 H CB 0.015 29.815 29.762 0.064 0.000 1.377 361 H HN 0.120 nan 8.280 nan 0.000 0.504 362 L N -0.078 121.110 121.223 -0.058 0.000 2.042 362 L HA -0.191 4.153 4.340 0.008 0.000 0.210 362 L C 2.759 179.583 176.870 -0.076 0.000 1.076 362 L CA 1.659 56.429 54.840 -0.117 0.000 0.749 362 L CB -0.542 41.464 42.059 -0.089 0.000 0.893 362 L HN 0.279 nan 8.230 nan 0.000 0.432 363 T N -0.879 113.674 114.554 -0.003 0.000 2.708 363 T HA -0.166 4.189 4.350 0.008 0.000 0.266 363 T C 2.064 176.772 174.700 0.014 0.000 1.037 363 T CA 1.688 63.817 62.100 0.048 0.000 1.146 363 T CB -0.191 68.747 68.868 0.117 0.000 0.865 363 T HN 0.550 nan 8.240 nan 0.000 0.435 364 S N 1.139 116.834 115.700 -0.008 0.000 2.474 364 S HA 0.078 4.553 4.470 0.008 0.000 0.235 364 S C 1.794 176.361 174.600 -0.055 0.000 0.997 364 S CA 0.593 58.787 58.200 -0.010 0.000 0.949 364 S CB -0.605 62.612 63.200 0.028 0.000 0.766 364 S HN 0.443 nan 8.310 nan 0.000 0.517 365 L N 0.997 122.138 121.223 -0.135 0.000 2.591 365 L HA 0.300 4.645 4.340 0.008 0.000 0.228 365 L C 1.865 178.707 176.870 -0.047 0.000 1.133 365 L CA 0.346 55.105 54.840 -0.136 0.000 0.880 365 L CB -0.581 41.329 42.059 -0.248 0.000 1.033 365 L HN 0.582 nan 8.230 nan 0.000 0.450 366 G N 0.045 108.838 108.800 -0.012 0.000 2.155 366 G HA2 -0.318 3.647 3.960 0.008 0.000 0.257 366 G HA3 -0.318 3.647 3.960 0.008 0.000 0.257 366 G C 0.862 175.793 174.900 0.053 0.000 0.983 366 G CA 0.563 45.685 45.100 0.038 0.000 0.676 366 G HN 0.364 nan 8.290 nan 0.000 0.528 367 L N -0.608 120.616 121.223 0.002 0.000 2.240 367 L HA 0.296 4.641 4.340 0.008 0.000 0.211 367 L C 1.476 178.338 176.870 -0.012 0.000 1.106 367 L CA 1.339 56.168 54.840 -0.018 0.000 0.793 367 L CB 0.111 42.135 42.059 -0.060 0.000 0.927 367 L HN 0.546 nan 8.230 nan 0.000 0.446 368 V N -3.252 116.671 119.914 0.016 0.000 2.760 368 V HA 0.466 4.590 4.120 0.008 0.000 0.309 368 V C -1.370 174.785 176.094 0.102 0.000 1.077 368 V CA -0.991 61.337 62.300 0.046 0.000 0.910 368 V CB 2.240 34.098 31.823 0.058 0.000 1.008 368 V HN -0.044 nan 8.190 nan 0.000 0.424 369 D N 4.050 124.502 120.400 0.087 0.000 2.210 369 D HA 0.685 5.330 4.640 0.008 0.000 0.249 369 D C -0.044 176.426 176.300 0.283 0.000 1.062 369 D CA 0.041 54.132 54.000 0.151 0.000 0.891 369 D CB 2.180 43.056 40.800 0.126 0.000 1.186 369 D HN 1.084 nan 8.370 nan 0.000 0.432 370 A N 1.853 124.814 122.820 0.235 0.000 2.355 370 A HA 0.566 4.891 4.320 0.008 0.000 0.317 370 A C -0.412 177.182 177.584 0.015 0.000 1.094 370 A CA -0.762 51.307 52.037 0.053 0.000 0.764 370 A CB 1.536 20.545 19.000 0.015 0.000 1.230 370 A HN 0.569 nan 8.150 nan 0.000 0.448 371 K N 2.825 123.144 120.400 -0.136 0.000 2.525 371 K HA 0.655 4.980 4.320 0.008 0.000 0.254 371 K C -3.400 173.021 176.600 -0.299 0.000 0.934 371 K CA -1.659 54.499 56.287 -0.214 0.000 0.802 371 K CB 2.814 35.120 32.500 -0.324 0.000 1.295 371 K HN 0.345 nan 8.250 nan 0.000 0.433 372 P HA 0.046 nan 4.420 nan 0.000 0.276 372 P C -0.358 176.816 177.300 -0.210 0.000 1.244 372 P CA 0.078 63.060 63.100 -0.196 0.000 0.801 372 P CB 1.228 32.849 31.700 -0.133 0.000 1.006 382 T N 3.236 117.738 114.554 -0.087 0.000 2.829 382 T HA 0.742 5.097 4.350 0.008 0.000 0.282 382 T C -0.335 174.175 174.700 -0.317 0.000 0.990 382 T CA -0.561 61.377 62.100 -0.269 0.000 1.028 382 T CB 1.263 69.909 68.868 -0.371 0.000 0.951 382 T HN 0.264 nan 8.240 nan 0.000 0.460 383 L N 3.161 124.147 121.223 -0.396 0.000 2.325 383 L HA 0.680 5.024 4.340 0.008 0.000 0.278 383 L C -0.958 175.830 176.870 -0.136 0.000 1.023 383 L CA -0.854 53.897 54.840 -0.149 0.000 0.811 383 L CB 1.093 43.027 42.059 -0.208 0.000 1.249 383 L HN 0.578 nan 8.230 nan 0.000 0.431 384 F N 1.298 121.527 119.950 0.465 0.000 2.565 384 F HA 0.667 5.198 4.527 0.007 0.000 0.313 384 F C -0.046 175.849 175.800 0.157 0.000 1.091 384 F CA -0.769 57.422 58.000 0.318 0.000 0.915 384 F CB 2.124 41.220 39.000 0.160 0.000 1.208 384 F HN 0.427 nan 8.300 nan 0.000 0.453 385 R N 2.119 122.655 120.500 0.059 0.000 2.774 385 R HA 0.703 5.048 4.340 0.008 0.000 0.272 385 R C -2.028 174.186 176.300 -0.143 0.000 1.000 385 R CA -1.047 54.906 56.100 -0.246 0.000 0.906 385 R CB 1.704 31.463 30.300 -0.902 0.000 1.227 385 R HN 0.626 nan 8.270 nan 0.000 0.468 386 L N 2.123 123.265 121.223 -0.135 0.000 2.485 386 L HA 0.256 4.601 4.340 0.008 0.000 0.275 386 L C 0.080 176.870 176.870 -0.133 0.000 1.207 386 L CA 0.708 55.482 54.840 -0.111 0.000 0.855 386 L CB 0.775 42.772 42.059 -0.104 0.000 1.114 386 L HN 0.880 nan 8.230 nan 0.000 0.485 387 A N 6.696 129.465 122.820 -0.085 0.000 2.561 387 A HA 0.170 4.494 4.320 0.008 0.000 0.251 387 A C -1.480 176.077 177.584 -0.046 0.000 1.062 387 A CA -0.575 51.455 52.037 -0.012 0.000 0.761 387 A CB -0.652 18.400 19.000 0.086 0.000 0.986 387 A HN 0.801 nan 8.150 nan 0.000 0.510 388 P HA -0.227 nan 4.420 nan 0.000 0.218 388 P C 1.137 178.457 177.300 0.034 0.000 1.146 388 P CA 1.900 64.999 63.100 -0.002 0.000 0.813 388 P CB -0.093 31.618 31.700 0.019 0.000 0.778 389 H N -1.485 117.576 119.070 -0.016 0.000 2.529 389 H HA 0.079 4.640 4.556 0.008 0.000 0.277 389 H C 0.534 175.858 175.328 -0.007 0.000 0.999 389 H CA 0.125 56.172 56.048 -0.001 0.000 1.256 389 H CB -0.997 28.766 29.762 0.002 0.000 1.402 389 H HN 0.127 nan 8.280 nan 0.000 0.566 390 L N 3.923 124.825 121.223 -0.536 0.000 2.360 390 L HA 0.214 4.559 4.340 0.008 0.000 0.276 390 L C -1.986 174.782 176.870 -0.170 0.000 1.121 390 L CA -1.910 52.697 54.840 -0.388 0.000 0.845 390 L CB 0.722 42.562 42.059 -0.365 0.000 1.143 390 L HN 0.052 nan 8.230 nan 0.000 0.452 391 P HA 0.100 nan 4.420 nan 0.000 0.275 391 P C 0.242 177.509 177.300 -0.055 0.000 1.276 391 P CA -0.217 62.849 63.100 -0.056 0.000 0.782 391 P CB 1.427 33.107 31.700 -0.033 0.000 0.851 392 A N 4.519 127.310 122.820 -0.048 0.000 1.930 392 A HA -0.194 4.131 4.320 0.008 0.000 0.217 392 A C 1.670 179.238 177.584 -0.027 0.000 1.175 392 A CA 1.867 53.878 52.037 -0.043 0.000 0.627 392 A CB -0.813 18.165 19.000 -0.038 0.000 0.815 392 A HN 0.521 nan 8.150 nan 0.000 0.443 393 D N -0.998 119.392 120.400 -0.018 0.000 2.194 393 D HA -0.110 4.535 4.640 0.008 0.000 0.204 393 D C 1.907 178.201 176.300 -0.009 0.000 0.964 393 D CA 0.654 54.649 54.000 -0.010 0.000 0.846 393 D CB -0.479 40.319 40.800 -0.004 0.000 0.962 393 D HN 0.259 nan 8.370 nan 0.000 0.490 394 R N -0.261 120.231 120.500 -0.013 0.000 2.081 394 R HA -0.036 4.309 4.340 0.008 0.000 0.235 394 R C 2.235 178.526 176.300 -0.015 0.000 1.131 394 R CA 0.639 56.732 56.100 -0.012 0.000 0.960 394 R CB -0.765 29.527 30.300 -0.012 0.000 0.856 394 R HN 0.284 nan 8.270 nan 0.000 0.436 395 L N 1.140 122.348 121.223 -0.026 0.000 1.994 395 L HA -0.117 4.228 4.340 0.008 0.000 0.208 395 L C 2.201 179.059 176.870 -0.019 0.000 1.071 395 L CA 1.523 56.345 54.840 -0.030 0.000 0.745 395 L CB -0.557 41.473 42.059 -0.049 0.000 0.892 395 L HN 0.060 nan 8.230 nan 0.000 0.431 396 I N -0.278 120.284 120.570 -0.013 0.000 2.113 396 I HA -0.392 3.783 4.170 0.008 0.000 0.242 396 I C 2.555 178.676 176.117 0.008 0.000 1.057 396 I CA 1.814 63.115 61.300 0.002 0.000 1.314 396 I CB -0.482 37.522 38.000 0.006 0.000 1.022 396 I HN 0.413 nan 8.210 nan 0.000 0.408 397 E N 0.255 120.457 120.200 0.003 0.000 2.021 397 E HA -0.248 4.107 4.350 0.008 0.000 0.200 397 E C 2.313 178.916 176.600 0.005 0.000 1.015 397 E CA 2.239 58.642 56.400 0.005 0.000 0.824 397 E CB -0.268 29.433 29.700 0.001 0.000 0.762 397 E HN 0.317 nan 8.360 nan 0.000 0.454 398 V N 1.068 120.981 119.914 -0.001 0.000 2.282 398 V HA -0.271 3.854 4.120 0.008 0.000 0.249 398 V C 2.513 178.604 176.094 -0.006 0.000 1.057 398 V CA 1.662 63.960 62.300 -0.003 0.000 1.032 398 V CB -0.592 31.227 31.823 -0.008 0.000 0.645 398 V HN 0.129 nan 8.190 nan 0.000 0.447 399 V N 0.078 119.985 119.914 -0.010 0.000 2.295 399 V HA -0.273 3.851 4.120 0.008 0.000 0.246 399 V C 2.329 178.420 176.094 -0.004 0.000 1.049 399 V CA 2.237 64.525 62.300 -0.020 0.000 1.024 399 V CB -0.756 31.049 31.823 -0.029 0.000 0.648 399 V HN 0.565 nan 8.190 nan 0.000 0.447 400 D N 0.447 120.865 120.400 0.029 0.000 2.104 400 D HA -0.162 4.483 4.640 0.008 0.000 0.194 400 D C 2.018 178.348 176.300 0.050 0.000 0.994 400 D CA 1.441 55.484 54.000 0.071 0.000 0.830 400 D CB -0.447 40.396 40.800 0.071 0.000 0.959 400 D HN 0.413 nan 8.370 nan 0.000 0.452 401 N N 0.574 119.289 118.700 0.025 0.000 2.223 401 N HA -0.087 4.657 4.740 0.008 0.000 0.185 401 N C 2.052 177.567 175.510 0.008 0.000 1.016 401 N CA 0.409 53.469 53.050 0.017 0.000 0.863 401 N CB -0.199 38.294 38.487 0.010 0.000 0.983 401 N HN 0.347 nan 8.380 nan 0.000 0.429 402 I N 0.390 120.958 120.570 -0.003 0.000 2.406 402 I HA -0.106 4.068 4.170 0.008 0.000 0.249 402 I C 1.829 177.928 176.117 -0.029 0.000 1.122 402 I CA 0.565 61.855 61.300 -0.017 0.000 1.431 402 I CB -0.082 37.902 38.000 -0.026 0.000 1.087 402 I HN -0.009 nan 8.210 nan 0.000 0.424 403 I N 0.510 121.057 120.570 -0.039 0.000 2.202 403 I HA -0.300 3.875 4.170 0.008 0.000 0.242 403 I C 2.617 178.730 176.117 -0.007 0.000 1.091 403 I CA 1.435 62.694 61.300 -0.069 0.000 1.368 403 I CB -0.413 37.500 38.000 -0.145 0.000 1.058 403 I HN 0.239 nan 8.210 nan 0.000 0.410 404 Q N 0.629 120.450 119.800 0.035 0.000 2.045 404 Q HA -0.264 4.081 4.340 0.008 0.000 0.206 404 Q C 2.485 178.495 176.000 0.017 0.000 0.991 404 Q CA 2.100 57.926 55.803 0.038 0.000 0.851 404 Q CB -0.405 28.355 28.738 0.036 0.000 0.911 404 Q HN 0.614 nan 8.270 nan 0.000 0.418 405 A N 1.351 124.176 122.820 0.008 0.000 1.908 405 A HA -0.216 4.109 4.320 0.008 0.000 0.218 405 A C 1.964 179.548 177.584 0.000 0.000 1.181 405 A CA 1.473 53.512 52.037 0.003 0.000 0.627 405 A CB -0.334 18.667 19.000 0.001 0.000 0.818 405 A HN 0.155 nan 8.150 nan 0.000 0.445 406 K N -0.790 119.606 120.400 -0.007 0.000 2.057 406 K HA -0.089 4.235 4.320 0.008 0.000 0.207 406 K C 2.130 178.729 176.600 -0.002 0.000 1.049 406 K CA 1.521 57.802 56.287 -0.009 0.000 0.931 406 K CB -0.383 32.102 32.500 -0.025 0.000 0.714 406 K HN 0.557 nan 8.250 nan 0.000 0.440 407 M N 0.442 120.042 119.600 -0.001 0.000 2.086 407 M HA -0.142 4.343 4.480 0.008 0.000 0.261 407 M C 2.516 178.824 176.300 0.014 0.000 1.067 407 M CA 1.623 56.930 55.300 0.011 0.000 1.116 407 M CB -0.604 32.010 32.600 0.022 0.000 1.348 407 M HN 0.138 nan 8.290 nan 0.000 0.407 408 A N -0.816 122.012 122.820 0.012 0.000 1.986 408 A HA -0.162 4.163 4.320 0.008 0.000 0.220 408 A C 2.210 179.799 177.584 0.009 0.000 1.171 408 A CA 2.161 54.205 52.037 0.011 0.000 0.640 408 A CB -0.689 18.316 19.000 0.009 0.000 0.811 408 A HN 0.456 nan 8.150 nan 0.000 0.451 409 S N -1.582 114.123 115.700 0.008 0.000 2.605 409 S HA 0.455 4.930 4.470 0.008 0.000 0.217 409 S C 0.546 175.152 174.600 0.011 0.000 0.958 409 S CA 0.689 58.894 58.200 0.008 0.000 0.919 409 S CB -0.418 62.785 63.200 0.006 0.000 0.780 409 S HN 1.113 nan 8.310 nan 0.000 0.507 410 G N 0.000 108.808 108.800 0.013 0.000 5.446 410 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 410 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 410 G CA 0.000 nan 45.100 nan 0.000 0.502 410 G HN 0.000 nan 8.290 nan 0.000 0.925