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 2y40_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.291 32.600 -0.514 0.000 1.302 2 K N 3.072 123.607 120.400 0.224 0.000 2.316 2 K HA 0.674 4.992 4.320 -0.003 0.000 0.267 2 K C -1.347 175.420 176.600 0.278 0.000 1.025 2 K CA -0.444 55.965 56.287 0.204 0.000 0.896 2 K CB 1.204 33.804 32.500 0.168 0.000 1.124 2 K HN 0.418 nan 8.250 nan 0.000 0.451 3 V N 2.712 122.784 119.914 0.264 0.000 2.513 3 V HA 0.530 4.649 4.120 -0.003 0.000 0.299 3 V C -0.093 176.178 176.094 0.295 0.000 1.035 3 V CA -1.165 61.301 62.300 0.277 0.000 0.889 3 V CB 1.401 33.352 31.823 0.214 0.000 0.988 3 V HN 0.852 nan 8.190 nan 0.000 0.440 4 A N 4.222 127.201 122.820 0.265 0.000 2.260 4 A HA 0.725 5.044 4.320 -0.003 0.000 0.308 4 A C -0.454 177.300 177.584 0.283 0.000 1.254 4 A CA -0.425 51.825 52.037 0.355 0.000 0.874 4 A CB 0.766 19.875 19.000 0.181 0.000 1.153 4 A HN 0.735 nan 8.150 nan 0.000 0.527 5 V N 4.303 124.410 119.914 0.321 0.000 2.328 5 V HA 0.245 4.363 4.120 -0.003 0.000 0.278 5 V C -0.712 175.502 176.094 0.200 0.000 1.021 5 V CA -0.251 62.155 62.300 0.176 0.000 0.838 5 V CB 0.887 32.761 31.823 0.085 0.000 0.999 5 V HN 0.677 nan 8.190 nan 0.000 0.447 6 L N 9.130 130.426 121.223 0.122 0.000 2.417 6 L HA 0.404 4.742 4.340 -0.003 0.000 0.258 6 L C -1.398 175.549 176.870 0.128 0.000 1.088 6 L CA -1.755 53.161 54.840 0.127 0.000 0.975 6 L CB 0.905 42.926 42.059 -0.064 0.000 1.341 6 L HN 0.367 nan 8.230 nan 0.000 0.431 7 P HA -0.054 nan 4.420 nan 0.000 0.219 7 P C 1.059 178.441 177.300 0.136 0.000 1.146 7 P CA 1.299 64.469 63.100 0.116 0.000 0.808 7 P CB 0.409 32.170 31.700 0.102 0.000 0.779 8 G N -0.127 108.775 108.800 0.170 0.000 2.527 8 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.268 8 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.268 8 G C -0.874 174.062 174.900 0.061 0.000 1.175 8 G CA 0.193 45.370 45.100 0.129 0.000 0.962 8 G HN 0.273 nan 8.290 nan 0.000 0.560 9 D N 0.754 121.183 120.400 0.049 0.000 2.450 9 D HA 0.558 5.197 4.640 -0.003 0.000 0.238 9 D C 1.173 177.571 176.300 0.163 0.000 1.020 9 D CA 0.833 54.896 54.000 0.105 0.000 1.010 9 D CB 0.979 41.817 40.800 0.064 0.000 1.342 9 D HN 1.768 nan 8.370 nan 0.000 0.530 10 G N 1.018 109.945 108.800 0.212 0.000 2.629 10 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.313 10 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.313 10 G C 1.149 176.124 174.900 0.125 0.000 1.217 10 G CA 0.849 46.047 45.100 0.163 0.000 0.994 10 G HN 0.718 nan 8.290 nan 0.000 0.549 11 I N 0.483 121.121 120.570 0.114 0.000 3.001 11 I HA 0.295 4.464 4.170 -0.003 0.000 0.268 11 I C 2.464 178.656 176.117 0.125 0.000 1.267 11 I CA 1.487 62.846 61.300 0.097 0.000 1.472 11 I CB -0.987 37.050 38.000 0.062 0.000 1.089 11 I HN 0.725 nan 8.210 nan 0.000 0.468 12 G N 2.770 111.654 108.800 0.141 0.000 2.766 12 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.222 12 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.222 12 G C -0.521 174.446 174.900 0.111 0.000 1.225 12 G CA 1.676 46.855 45.100 0.131 0.000 0.784 12 G HN 0.367 nan 8.290 nan 0.000 0.631 13 P HA -0.035 nan 4.420 nan 0.000 0.210 13 P C 1.737 179.083 177.300 0.077 0.000 1.189 13 P CA 1.667 64.819 63.100 0.088 0.000 0.920 13 P CB -0.229 31.524 31.700 0.087 0.000 0.782 14 E N -0.561 119.683 120.200 0.073 0.000 2.172 14 E HA -0.245 4.103 4.350 -0.003 0.000 0.213 14 E C 1.902 178.541 176.600 0.064 0.000 1.051 14 E CA 2.208 58.646 56.400 0.062 0.000 0.860 14 E CB -0.998 28.734 29.700 0.054 0.000 0.755 14 E HN 0.214 nan 8.360 nan 0.000 0.462 15 V N -1.377 118.584 119.914 0.078 0.000 2.323 15 V HA -0.155 3.964 4.120 -0.003 0.000 0.244 15 V C 2.197 178.338 176.094 0.078 0.000 1.041 15 V CA 2.043 64.396 62.300 0.088 0.000 1.025 15 V CB -1.041 30.860 31.823 0.129 0.000 0.656 15 V HN 0.107 nan 8.190 nan 0.000 0.451 16 T N 0.823 115.421 114.554 0.073 0.000 2.737 16 T HA -0.199 4.150 4.350 -0.003 0.000 0.269 16 T C 1.796 176.503 174.700 0.011 0.000 1.040 16 T CA 2.276 64.401 62.100 0.041 0.000 1.142 16 T CB -0.425 68.471 68.868 0.046 0.000 0.861 16 T HN 0.735 nan 8.240 nan 0.000 0.456 17 E N 1.091 121.309 120.200 0.031 0.000 2.106 17 E HA -0.008 4.341 4.350 -0.003 0.000 0.192 17 E C 2.628 179.243 176.600 0.025 0.000 0.984 17 E CA 0.898 57.313 56.400 0.026 0.000 0.806 17 E CB -0.226 29.502 29.700 0.047 0.000 0.750 17 E HN 0.512 nan 8.360 nan 0.000 0.458 18 A N 1.764 124.609 122.820 0.041 0.000 1.933 18 A HA -0.079 4.240 4.320 -0.003 0.000 0.218 18 A C 2.417 180.021 177.584 0.033 0.000 1.175 18 A CA 1.631 53.698 52.037 0.050 0.000 0.628 18 A CB -0.509 18.538 19.000 0.079 0.000 0.814 18 A HN 0.279 nan 8.150 nan 0.000 0.444 19 A N -0.383 122.449 122.820 0.020 0.000 1.969 19 A HA 0.062 4.380 4.320 -0.003 0.000 0.218 19 A C 2.081 179.632 177.584 -0.054 0.000 1.169 19 A CA 1.303 53.339 52.037 -0.003 0.000 0.635 19 A CB -0.521 18.480 19.000 0.003 0.000 0.810 19 A HN 0.463 nan 8.150 nan 0.000 0.445 20 L N -0.732 120.434 121.223 -0.096 0.000 2.201 20 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 20 L C 2.485 179.330 176.870 -0.042 0.000 1.105 20 L CA 1.527 56.266 54.840 -0.168 0.000 0.775 20 L CB -0.326 41.571 42.059 -0.271 0.000 0.913 20 L HN 0.390 nan 8.230 nan 0.000 0.440 21 K N 0.109 120.506 120.400 -0.004 0.000 2.148 21 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 21 K C 1.931 178.536 176.600 0.008 0.000 1.050 21 K CA 0.982 57.281 56.287 0.020 0.000 0.942 21 K CB 0.169 32.684 32.500 0.026 0.000 0.724 21 K HN 0.116 nan 8.250 nan 0.000 0.446 22 V N 1.477 121.389 119.914 -0.005 0.000 2.323 22 V HA -0.212 3.906 4.120 -0.003 0.000 0.244 22 V C 2.257 178.340 176.094 -0.018 0.000 1.041 22 V CA 1.317 63.610 62.300 -0.011 0.000 1.025 22 V CB -0.341 31.477 31.823 -0.009 0.000 0.656 22 V HN 0.292 nan 8.190 nan 0.000 0.451 23 L N -0.405 120.797 121.223 -0.035 0.000 2.042 23 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 23 L C 2.839 179.710 176.870 0.003 0.000 1.076 23 L CA 1.774 56.589 54.840 -0.042 0.000 0.749 23 L CB -0.605 41.397 42.059 -0.094 0.000 0.893 23 L HN 0.253 nan 8.230 nan 0.000 0.432 24 R N -0.268 120.256 120.500 0.039 0.000 2.092 24 R HA -0.110 4.229 4.340 -0.003 0.000 0.231 24 R C 2.354 178.669 176.300 0.024 0.000 1.119 24 R CA 1.268 57.406 56.100 0.063 0.000 0.970 24 R CB -0.417 29.936 30.300 0.089 0.000 0.864 24 R HN 0.350 nan 8.270 nan 0.000 0.440 25 A N 0.790 123.616 122.820 0.011 0.000 2.067 25 A HA -0.069 4.250 4.320 -0.003 0.000 0.219 25 A C 2.044 179.623 177.584 -0.009 0.000 1.158 25 A CA 0.948 52.984 52.037 -0.001 0.000 0.661 25 A CB -0.231 18.765 19.000 -0.006 0.000 0.801 25 A HN 0.173 nan 8.150 nan 0.000 0.452 26 L N -1.177 120.038 121.223 -0.013 0.000 2.145 26 L HA -0.063 4.275 4.340 -0.003 0.000 0.201 26 L C 2.378 179.233 176.870 -0.024 0.000 1.075 26 L CA 1.243 56.069 54.840 -0.023 0.000 0.773 26 L CB -0.411 41.627 42.059 -0.035 0.000 0.936 26 L HN 0.366 nan 8.230 nan 0.000 0.451 27 D N 0.520 120.907 120.400 -0.022 0.000 2.149 27 D HA -0.281 4.357 4.640 -0.003 0.000 0.198 27 D C 1.925 178.216 176.300 -0.016 0.000 0.990 27 D CA 1.521 55.507 54.000 -0.023 0.000 0.839 27 D CB 0.251 41.045 40.800 -0.011 0.000 0.948 27 D HN 0.368 nan 8.370 nan 0.000 0.460 28 E N -0.280 119.915 120.200 -0.009 0.000 2.072 28 E HA -0.135 4.214 4.350 -0.003 0.000 0.191 28 E C 1.959 178.552 176.600 -0.011 0.000 0.985 28 E CA 1.251 57.646 56.400 -0.008 0.000 0.801 28 E CB -0.117 29.581 29.700 -0.004 0.000 0.750 28 E HN 0.251 nan 8.360 nan 0.000 0.452 29 A N 1.036 123.849 122.820 -0.012 0.000 1.840 29 A HA -0.114 4.204 4.320 -0.003 0.000 0.214 29 A C 2.052 179.628 177.584 -0.013 0.000 1.198 29 A CA 1.342 53.372 52.037 -0.012 0.000 0.608 29 A CB -0.390 18.602 19.000 -0.013 0.000 0.839 29 A HN 0.215 nan 8.150 nan 0.000 0.443 30 E N -0.936 119.253 120.200 -0.017 0.000 2.216 30 E HA 0.134 4.483 4.350 -0.003 0.000 0.192 30 E C 0.996 177.585 176.600 -0.018 0.000 0.988 30 E CA 0.752 57.141 56.400 -0.018 0.000 0.834 30 E CB -0.388 29.298 29.700 -0.024 0.000 0.772 30 E HN 0.862 nan 8.360 nan 0.000 0.479 31 G N 1.909 110.697 108.800 -0.020 0.000 2.470 31 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.286 31 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.286 31 G C 0.576 175.460 174.900 -0.026 0.000 1.115 31 G CA 0.383 45.472 45.100 -0.019 0.000 1.122 31 G HN 0.234 nan 8.290 nan 0.000 0.522 32 L N 0.299 121.498 121.223 -0.039 0.000 2.249 32 L HA 0.354 4.692 4.340 -0.003 0.000 0.207 32 L C 2.301 179.136 176.870 -0.059 0.000 1.090 32 L CA 0.749 55.551 54.840 -0.063 0.000 0.802 32 L CB -0.164 41.834 42.059 -0.102 0.000 0.947 32 L HN 1.408 nan 8.230 nan 0.000 0.453 33 G N 1.573 110.349 108.800 -0.040 0.000 2.212 33 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.255 33 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.255 33 G C -0.081 174.798 174.900 -0.035 0.000 1.062 33 G CA 0.006 45.089 45.100 -0.028 0.000 0.815 33 G HN 0.180 nan 8.290 nan 0.000 0.497 34 L N 0.412 121.610 121.223 -0.041 0.000 2.559 34 L HA 0.530 4.869 4.340 -0.003 0.000 0.274 34 L C 0.567 177.447 176.870 0.018 0.000 1.205 34 L CA 1.146 55.977 54.840 -0.016 0.000 0.907 34 L CB 0.616 42.692 42.059 0.029 0.000 1.153 34 L HN 1.164 nan 8.230 nan 0.000 0.490 35 A N 5.850 128.700 122.820 0.051 0.000 2.768 35 A HA 0.492 4.810 4.320 -0.003 0.000 0.299 35 A C -1.273 176.371 177.584 0.099 0.000 1.171 35 A CA -0.567 51.480 52.037 0.017 0.000 0.759 35 A CB -0.009 19.000 19.000 0.015 0.000 1.267 35 A HN 0.747 nan 8.150 nan 0.000 0.421 36 Y N -0.672 119.641 120.300 0.022 0.000 2.567 36 Y HA 0.899 5.448 4.550 -0.003 0.000 0.333 36 Y C -0.254 175.655 175.900 0.015 0.000 1.106 36 Y CA -1.200 56.927 58.100 0.045 0.000 1.157 36 Y CB 1.232 39.715 38.460 0.038 0.000 1.277 36 Y HN 0.473 nan 8.280 nan 0.000 0.490 37 E N 0.998 121.340 120.200 0.236 0.000 2.331 37 E HA 0.506 4.855 4.350 -0.003 0.000 0.275 37 E C -1.768 174.746 176.600 -0.144 0.000 0.895 37 E CA -1.141 55.225 56.400 -0.057 0.000 0.753 37 E CB 3.081 32.652 29.700 -0.215 0.000 1.216 37 E HN 0.549 nan 8.360 nan 0.000 0.434 38 V N 3.422 123.174 119.914 -0.270 0.000 2.407 38 V HA 0.389 4.508 4.120 -0.003 0.000 0.278 38 V C -0.819 175.014 176.094 -0.435 0.000 1.037 38 V CA -0.254 61.935 62.300 -0.185 0.000 0.900 38 V CB 0.003 31.821 31.823 -0.010 0.000 0.983 38 V HN 0.477 nan 8.190 nan 0.000 0.459 39 F N 5.256 125.266 119.950 0.099 0.000 2.508 39 F HA 0.577 5.103 4.527 -0.002 0.000 0.325 39 F C -2.257 173.612 175.800 0.116 0.000 1.090 39 F CA -2.825 55.227 58.000 0.087 0.000 0.945 39 F CB 1.693 40.726 39.000 0.054 0.000 1.156 39 F HN 0.294 nan 8.300 nan 0.000 0.463 40 P HA 0.193 nan 4.420 nan 0.000 0.271 40 P C -1.195 176.271 177.300 0.278 0.000 1.216 40 P CA 0.196 63.441 63.100 0.242 0.000 0.771 40 P CB 0.469 32.323 31.700 0.256 0.000 0.864 41 F N 2.178 122.161 119.950 0.054 0.000 2.654 41 F HA 0.575 5.100 4.527 -0.003 0.000 0.308 41 F C 0.548 176.314 175.800 -0.057 0.000 1.108 41 F CA 0.576 58.597 58.000 0.035 0.000 0.957 41 F CB 1.432 40.479 39.000 0.079 0.000 1.309 41 F HN 0.670 nan 8.300 nan 0.000 0.446 42 G N 2.607 110.913 108.800 -0.822 0.000 2.575 42 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.267 42 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.267 42 G C 1.036 175.542 174.900 -0.658 0.000 1.264 42 G CA 0.229 44.894 45.100 -0.724 0.000 0.935 42 G HN 1.903 nan 8.290 nan 0.000 0.568 43 G N -0.217 107.947 108.800 -1.061 0.000 2.679 43 G HA2 0.026 3.984 3.960 -0.003 0.000 0.222 43 G HA3 0.026 3.984 3.960 -0.003 0.000 0.222 43 G C 2.240 176.645 174.900 -0.825 0.000 1.164 43 G CA 3.634 47.526 45.100 -2.014 0.000 0.769 43 G HN 2.112 nan 8.290 nan 0.000 0.610 44 A N 0.836 123.427 122.820 -0.382 0.000 1.908 44 A HA 0.217 4.536 4.320 -0.003 0.000 0.218 44 A C 2.842 180.456 177.584 0.049 0.000 1.181 44 A CA 2.620 54.639 52.037 -0.029 0.000 0.627 44 A CB -0.769 18.257 19.000 0.045 0.000 0.818 44 A HN 1.037 nan 8.150 nan 0.000 0.445 45 A N -0.268 122.547 122.820 -0.008 0.000 1.897 45 A HA 0.021 4.339 4.320 -0.003 0.000 0.215 45 A C 2.103 179.769 177.584 0.138 0.000 1.181 45 A CA 1.270 53.377 52.037 0.116 0.000 0.620 45 A CB -0.563 18.422 19.000 -0.026 0.000 0.821 45 A HN 0.468 nan 8.150 nan 0.000 0.443 46 I N 0.171 120.715 120.570 -0.044 0.000 2.151 46 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 46 I C 1.869 178.063 176.117 0.127 0.000 1.080 46 I CA 1.694 62.999 61.300 0.010 0.000 1.339 46 I CB -0.441 37.495 38.000 -0.107 0.000 1.039 46 I HN 0.257 nan 8.210 nan 0.000 0.409 47 D N 0.763 121.261 120.400 0.162 0.000 2.117 47 D HA -0.122 4.516 4.640 -0.003 0.000 0.197 47 D C 2.130 178.504 176.300 0.123 0.000 0.987 47 D CA 1.626 55.746 54.000 0.200 0.000 0.829 47 D CB -0.095 40.860 40.800 0.258 0.000 0.961 47 D HN 0.383 nan 8.370 nan 0.000 0.460 48 A N -1.309 121.591 122.820 0.134 0.000 2.030 48 A HA 0.110 4.428 4.320 -0.003 0.000 0.215 48 A C 1.409 178.878 177.584 -0.192 0.000 1.164 48 A CA 0.442 52.471 52.037 -0.014 0.000 0.697 48 A CB -0.091 18.916 19.000 0.012 0.000 0.827 48 A HN 0.164 nan 8.150 nan 0.000 0.457 49 F N -2.322 117.645 119.950 0.029 0.000 2.778 49 F HA 0.381 4.906 4.527 -0.002 0.000 0.314 49 F C 1.853 177.664 175.800 0.017 0.000 1.073 49 F CA 0.550 58.562 58.000 0.021 0.000 1.218 49 F CB 0.766 39.775 39.000 0.014 0.000 1.037 49 F HN 0.328 nan 8.300 nan 0.000 0.594 50 G N 0.824 109.742 108.800 0.196 0.000 2.217 50 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.246 50 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.246 50 G C 0.094 175.052 174.900 0.096 0.000 0.990 50 G CA 0.264 45.438 45.100 0.123 0.000 0.627 50 G HN 0.448 nan 8.290 nan 0.000 0.522 51 E N -0.043 120.218 120.200 0.102 0.000 2.317 51 E HA 0.654 5.003 4.350 -0.003 0.000 0.270 51 E C -2.338 174.251 176.600 -0.018 0.000 0.885 51 E CA -1.876 54.544 56.400 0.034 0.000 0.760 51 E CB 2.881 32.599 29.700 0.029 0.000 1.227 51 E HN 0.067 nan 8.360 nan 0.000 0.434 52 P HA 0.027 nan 4.420 nan 0.000 0.236 52 P C -0.289 176.929 177.300 -0.137 0.000 1.177 52 P CA 0.460 63.430 63.100 -0.216 0.000 0.773 52 P CB 0.100 31.604 31.700 -0.326 0.000 0.878 53 F N 2.667 122.510 119.950 -0.179 0.000 2.769 53 F HA 0.485 5.010 4.527 -0.003 0.000 0.358 53 F C -2.894 172.852 175.800 -0.090 0.000 1.285 53 F CA -3.378 54.597 58.000 -0.042 0.000 1.199 53 F CB 1.048 40.086 39.000 0.063 0.000 1.558 53 F HN -0.220 nan 8.300 nan 0.000 0.583 54 P HA 0.186 nan 4.420 nan 0.000 0.282 54 P C 0.706 177.694 177.300 -0.519 0.000 1.259 54 P CA -0.050 62.789 63.100 -0.434 0.000 0.826 54 P CB 1.274 32.541 31.700 -0.722 0.000 1.064 55 E N 1.107 121.092 120.200 -0.359 0.000 2.136 55 E HA -0.183 4.165 4.350 -0.003 0.000 0.202 55 E C -0.801 175.625 176.600 -0.289 0.000 1.019 55 E CA 2.230 58.447 56.400 -0.304 0.000 0.819 55 E CB -1.958 27.647 29.700 -0.159 0.000 0.739 55 E HN 0.469 nan 8.360 nan 0.000 0.458 56 P HA -0.045 nan 4.420 nan 0.000 0.222 56 P C 1.085 178.263 177.300 -0.203 0.000 1.147 56 P CA 1.323 64.342 63.100 -0.135 0.000 0.790 56 P CB 0.062 31.751 31.700 -0.018 0.000 0.780 57 T N -1.459 112.891 114.554 -0.340 0.000 2.976 57 T HA 0.053 4.402 4.350 -0.003 0.000 0.257 57 T C 1.738 176.128 174.700 -0.517 0.000 1.051 57 T CA 0.587 62.449 62.100 -0.397 0.000 1.141 57 T CB -0.268 68.501 68.868 -0.164 0.000 0.881 57 T HN 0.118 nan 8.240 nan 0.000 0.461 58 R N 1.377 121.468 120.500 -0.682 0.000 2.081 58 R HA -0.023 4.316 4.340 -0.003 0.000 0.235 58 R C 2.510 178.622 176.300 -0.313 0.000 1.131 58 R CA 1.252 57.000 56.100 -0.586 0.000 0.960 58 R CB -0.197 29.711 30.300 -0.653 0.000 0.856 58 R HN 0.302 nan 8.270 nan 0.000 0.436 59 K N 0.429 120.643 120.400 -0.309 0.000 2.057 59 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 59 K C 2.164 178.594 176.600 -0.284 0.000 1.050 59 K CA 1.550 57.705 56.287 -0.220 0.000 0.935 59 K CB -0.291 32.119 32.500 -0.150 0.000 0.715 59 K HN 0.254 nan 8.250 nan 0.000 0.439 60 G N 0.541 109.011 108.800 -0.550 0.000 2.442 60 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 60 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 60 G C 1.462 176.007 174.900 -0.591 0.000 1.141 60 G CA 0.880 45.413 45.100 -0.945 0.000 0.763 60 G HN 0.209 nan 8.290 nan 0.000 0.554 61 V N 0.715 120.361 119.914 -0.447 0.000 2.307 61 V HA -0.157 3.961 4.120 -0.003 0.000 0.245 61 V C 2.705 178.736 176.094 -0.104 0.000 1.045 61 V CA 2.246 64.424 62.300 -0.205 0.000 1.024 61 V CB -0.459 31.298 31.823 -0.110 0.000 0.651 61 V HN 0.498 nan 8.190 nan 0.000 0.449 62 E N -0.032 120.109 120.200 -0.098 0.000 2.110 62 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 62 E C 1.881 178.462 176.600 -0.031 0.000 0.988 62 E CA 1.319 57.688 56.400 -0.052 0.000 0.804 62 E CB -0.140 29.529 29.700 -0.052 0.000 0.745 62 E HN 0.684 nan 8.360 nan 0.000 0.458 63 E N 0.331 120.507 120.200 -0.039 0.000 2.502 63 E HA 0.126 4.474 4.350 -0.003 0.000 0.194 63 E C -0.024 176.603 176.600 0.045 0.000 1.062 63 E CA -0.225 56.179 56.400 0.006 0.000 0.867 63 E CB 0.499 30.207 29.700 0.013 0.000 0.888 63 E HN 0.112 nan 8.360 nan 0.000 0.510 64 A N 0.658 123.504 122.820 0.043 0.000 2.322 64 A HA 0.336 4.654 4.320 -0.003 0.000 0.327 64 A C 0.293 177.930 177.584 0.088 0.000 1.134 64 A CA -0.587 51.511 52.037 0.102 0.000 0.831 64 A CB 1.017 20.097 19.000 0.134 0.000 1.288 64 A HN 0.039 nan 8.150 nan 0.000 0.472 65 E N -0.362 119.922 120.200 0.141 0.000 2.447 65 E HA 0.366 4.715 4.350 -0.003 0.000 0.195 65 E C 0.270 176.872 176.600 0.004 0.000 1.028 65 E CA 0.717 57.144 56.400 0.046 0.000 0.876 65 E CB 0.525 30.249 29.700 0.040 0.000 0.885 65 E HN 0.716 nan 8.360 nan 0.000 0.500 66 A N 0.496 123.424 122.820 0.180 0.000 2.574 66 A HA 0.548 4.866 4.320 -0.003 0.000 0.297 66 A C -1.253 176.476 177.584 0.241 0.000 1.062 66 A CA -0.608 51.586 52.037 0.262 0.000 0.686 66 A CB 1.768 21.016 19.000 0.414 0.000 1.285 66 A HN -0.026 nan 8.150 nan 0.000 0.403 67 V N 2.133 122.190 119.914 0.237 0.000 2.378 67 V HA 0.489 4.607 4.120 -0.003 0.000 0.288 67 V C -0.847 175.371 176.094 0.206 0.000 1.016 67 V CA -0.428 61.952 62.300 0.133 0.000 0.840 67 V CB 1.204 33.009 31.823 -0.030 0.000 0.994 67 V HN 0.796 nan 8.190 nan 0.000 0.431 68 L N 6.947 128.261 121.223 0.150 0.000 2.287 68 L HA 0.754 5.092 4.340 -0.003 0.000 0.287 68 L C -0.878 176.022 176.870 0.051 0.000 1.022 68 L CA -0.190 54.724 54.840 0.122 0.000 0.814 68 L CB 1.295 43.391 42.059 0.061 0.000 1.217 68 L HN 0.635 nan 8.230 nan 0.000 0.420 69 L N 4.870 126.110 121.223 0.029 0.000 2.381 69 L HA 0.975 5.314 4.340 -0.003 0.000 0.268 69 L C 0.090 176.972 176.870 0.021 0.000 0.997 69 L CA 0.091 54.925 54.840 -0.010 0.000 0.818 69 L CB 1.925 43.930 42.059 -0.090 0.000 1.310 69 L HN 0.642 nan 8.230 nan 0.000 0.416 70 G N 1.472 110.302 108.800 0.050 0.000 2.606 70 G HA2 0.546 4.504 3.960 -0.003 0.000 0.262 70 G HA3 0.546 4.504 3.960 -0.003 0.000 0.262 70 G C -0.721 174.208 174.900 0.048 0.000 1.394 70 G CA -0.097 45.034 45.100 0.052 0.000 1.044 70 G HN 0.881 nan 8.290 nan 0.000 0.553 71 S N -1.496 114.234 115.700 0.051 0.000 2.617 71 S HA 0.611 5.080 4.470 -0.003 0.000 0.269 71 S C 0.106 174.756 174.600 0.084 0.000 1.292 71 S CA -0.097 58.135 58.200 0.052 0.000 1.010 71 S CB 1.378 64.621 63.200 0.070 0.000 0.944 71 S HN 1.431 nan 8.310 nan 0.000 0.536 72 V N -2.515 117.435 119.914 0.060 0.000 3.074 72 V HA 1.027 5.145 4.120 -0.003 0.000 0.314 72 V C 0.274 176.368 176.094 -0.001 0.000 1.117 72 V CA -0.203 62.090 62.300 -0.011 0.000 1.014 72 V CB 0.649 32.405 31.823 -0.111 0.000 1.057 72 V HN 2.034 nan 8.190 nan 0.000 0.438 73 G N -0.484 108.297 108.800 -0.032 0.000 2.640 73 G HA2 0.548 4.507 3.960 -0.003 0.000 0.686 73 G HA3 0.548 4.507 3.960 -0.003 0.000 0.686 73 G C -0.303 174.814 174.900 0.361 0.000 1.229 73 G CA -0.035 45.138 45.100 0.121 0.000 0.796 73 G HN 2.547 nan 8.290 nan 0.000 0.654 74 G N 0.410 109.510 108.800 0.500 0.000 2.523 74 G HA2 0.836 4.795 3.960 -0.003 0.000 0.291 74 G HA3 0.836 4.795 3.960 -0.003 0.000 0.291 74 G C -2.060 172.943 174.900 0.171 0.000 1.450 74 G CA 0.262 45.593 45.100 0.384 0.000 0.790 74 G HN 0.648 nan 8.290 nan 0.000 0.496 75 P HA 0.036 nan 4.420 nan 0.000 0.225 75 P C 1.416 178.624 177.300 -0.155 0.000 1.156 75 P CA 0.709 63.777 63.100 -0.053 0.000 0.787 75 P CB 0.369 32.031 31.700 -0.063 0.000 0.802 76 K N -0.624 119.545 120.400 -0.386 0.000 2.097 76 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 76 K C 0.847 177.141 176.600 -0.510 0.000 1.050 76 K CA 1.131 57.042 56.287 -0.627 0.000 0.938 76 K CB -0.150 31.626 32.500 -1.205 0.000 0.718 76 K HN 0.147 nan 8.250 nan 0.000 0.442 77 W N 1.331 122.630 121.300 -0.001 0.000 3.223 77 W HA 0.139 4.797 4.660 -0.003 0.000 0.389 77 W C 0.033 176.546 176.519 -0.010 0.000 1.118 77 W CA -0.454 56.887 57.345 -0.006 0.000 1.902 77 W CB 0.306 29.759 29.460 -0.011 0.000 1.094 77 W HN 0.131 nan 8.180 nan 0.000 0.666 78 D N -0.039 120.434 120.400 0.121 0.000 2.277 78 D HA 0.001 4.639 4.640 -0.003 0.000 0.209 78 D C 2.307 178.635 176.300 0.047 0.000 0.970 78 D CA 0.817 54.865 54.000 0.079 0.000 0.874 78 D CB -0.414 40.416 40.800 0.050 0.000 0.982 78 D HN 0.030 nan 8.370 nan 0.000 0.504 79 G N 0.622 109.437 108.800 0.024 0.000 3.318 79 G HA2 0.233 4.192 3.960 -0.003 0.000 0.230 79 G HA3 0.233 4.192 3.960 -0.003 0.000 0.230 79 G C 0.169 175.088 174.900 0.031 0.000 1.317 79 G CA 0.109 45.217 45.100 0.014 0.000 1.197 79 G HN 0.118 nan 8.290 nan 0.000 0.514 80 L N 0.073 121.328 121.223 0.053 0.000 2.323 80 L HA 0.539 4.878 4.340 -0.003 0.000 0.265 80 L C -1.971 174.925 176.870 0.044 0.000 1.012 80 L CA -2.141 52.736 54.840 0.062 0.000 0.820 80 L CB 2.696 44.818 42.059 0.105 0.000 1.334 80 L HN -0.012 nan 8.230 nan 0.000 0.427 81 P HA 0.333 nan 4.420 nan 0.000 0.283 81 P C -0.055 177.256 177.300 0.019 0.000 1.278 81 P CA -0.803 62.311 63.100 0.023 0.000 0.834 81 P CB 1.090 32.802 31.700 0.020 0.000 1.150 82 R N 1.407 121.913 120.500 0.010 0.000 2.317 82 R HA -0.338 4.000 4.340 -0.003 0.000 0.222 82 R C 1.763 178.066 176.300 0.004 0.000 1.087 82 R CA 2.188 58.290 56.100 0.004 0.000 0.840 82 R CB -1.844 28.457 30.300 0.001 0.000 0.874 82 R HN 0.251 nan 8.270 nan 0.000 0.418 83 K N 1.559 121.964 120.400 0.008 0.000 2.248 83 K HA -0.200 4.119 4.320 -0.003 0.000 0.208 83 K C 1.865 178.471 176.600 0.011 0.000 1.044 83 K CA 2.541 58.836 56.287 0.012 0.000 0.933 83 K CB -0.410 32.100 32.500 0.017 0.000 0.723 83 K HN 0.765 nan 8.250 nan 0.000 0.475 84 I N -2.926 117.650 120.570 0.009 0.000 4.147 84 I HA 0.283 4.452 4.170 -0.003 0.000 0.329 84 I C 0.345 176.450 176.117 -0.020 0.000 1.424 84 I CA -0.856 60.445 61.300 0.001 0.000 1.127 84 I CB 0.147 38.160 38.000 0.021 0.000 1.128 84 I HN -0.098 nan 8.210 nan 0.000 0.417 85 R N 2.678 123.168 120.500 -0.017 0.000 2.679 85 R HA 0.154 4.492 4.340 -0.003 0.000 0.268 85 R C -1.592 174.650 176.300 -0.096 0.000 1.044 85 R CA -0.641 55.445 56.100 -0.024 0.000 1.105 85 R CB 0.606 30.901 30.300 -0.009 0.000 0.989 85 R HN -0.036 nan 8.270 nan 0.000 0.447 86 P HA -0.129 nan 4.420 nan 0.000 0.219 86 P C 0.429 177.613 177.300 -0.193 0.000 1.150 86 P CA 0.926 63.877 63.100 -0.248 0.000 0.814 86 P CB 0.194 31.733 31.700 -0.268 0.000 0.787 87 E N -0.361 119.781 120.200 -0.096 0.000 2.118 87 E HA -0.152 4.197 4.350 -0.003 0.000 0.195 87 E C 1.696 178.254 176.600 -0.070 0.000 0.992 87 E CA 1.951 58.312 56.400 -0.064 0.000 0.804 87 E CB -1.336 28.345 29.700 -0.031 0.000 0.741 87 E HN 0.081 nan 8.360 nan 0.000 0.458 88 T N -0.674 113.838 114.554 -0.071 0.000 2.777 88 T HA -0.046 4.303 4.350 -0.003 0.000 0.266 88 T C 1.717 176.367 174.700 -0.084 0.000 1.040 88 T CA 1.262 63.328 62.100 -0.057 0.000 1.141 88 T CB -0.709 68.138 68.868 -0.035 0.000 0.868 88 T HN 0.419 nan 8.240 nan 0.000 0.444 89 G N 1.351 110.062 108.800 -0.148 0.000 2.432 89 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.219 89 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.219 89 G C 1.489 176.278 174.900 -0.185 0.000 1.135 89 G CA 0.499 45.475 45.100 -0.206 0.000 0.767 89 G HN 0.355 nan 8.290 nan 0.000 0.550 90 L N 0.491 121.647 121.223 -0.112 0.000 2.056 90 L HA 0.161 4.499 4.340 -0.003 0.000 0.207 90 L C 2.708 179.554 176.870 -0.041 0.000 1.078 90 L CA 1.224 56.104 54.840 0.067 0.000 0.749 90 L CB -0.550 41.528 42.059 0.032 0.000 0.901 90 L HN 0.202 nan 8.230 nan 0.000 0.433 91 L N -1.604 119.584 121.223 -0.060 0.000 2.201 91 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 91 L C 2.346 179.166 176.870 -0.083 0.000 1.105 91 L CA 0.923 55.733 54.840 -0.050 0.000 0.775 91 L CB -0.534 41.517 42.059 -0.014 0.000 0.913 91 L HN 0.202 nan 8.230 nan 0.000 0.440 92 S N -0.105 115.513 115.700 -0.136 0.000 2.395 92 S HA -0.094 4.374 4.470 -0.003 0.000 0.225 92 S C 1.770 176.152 174.600 -0.364 0.000 1.027 92 S CA 0.631 58.738 58.200 -0.155 0.000 0.965 92 S CB -0.135 63.041 63.200 -0.041 0.000 0.812 92 S HN 0.233 nan 8.310 nan 0.000 0.482 93 L N 2.555 123.379 121.223 -0.664 0.000 1.971 93 L HA -0.114 4.224 4.340 -0.003 0.000 0.215 93 L C 2.162 178.844 176.870 -0.314 0.000 1.072 93 L CA 1.868 56.268 54.840 -0.732 0.000 0.758 93 L CB -0.770 40.895 42.059 -0.655 0.000 0.889 93 L HN 0.122 nan 8.230 nan 0.000 0.433 94 R N -0.391 119.976 120.500 -0.222 0.000 2.094 94 R HA -0.223 4.116 4.340 -0.003 0.000 0.239 94 R C 2.464 178.703 176.300 -0.102 0.000 1.137 94 R CA 2.029 58.041 56.100 -0.146 0.000 0.943 94 R CB -0.550 29.687 30.300 -0.105 0.000 0.850 94 R HN 0.391 nan 8.270 nan 0.000 0.433 95 K N 0.621 120.973 120.400 -0.080 0.000 2.103 95 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 95 K C 2.098 178.684 176.600 -0.023 0.000 1.048 95 K CA 1.825 58.086 56.287 -0.045 0.000 0.930 95 K CB -0.053 32.432 32.500 -0.025 0.000 0.716 95 K HN 0.247 nan 8.250 nan 0.000 0.444 96 S N -0.027 115.667 115.700 -0.011 0.000 2.481 96 S HA -0.068 4.400 4.470 -0.003 0.000 0.231 96 S C 1.530 176.137 174.600 0.010 0.000 0.996 96 S CA 0.595 58.819 58.200 0.041 0.000 0.942 96 S CB 0.101 63.392 63.200 0.152 0.000 0.768 96 S HN 0.274 nan 8.310 nan 0.000 0.520 97 Q N 0.756 120.537 119.800 -0.032 0.000 2.384 97 Q HA 0.188 4.527 4.340 -0.003 0.000 0.207 97 Q C -0.088 175.891 176.000 -0.035 0.000 0.904 97 Q CA 0.601 56.377 55.803 -0.046 0.000 0.933 97 Q CB -0.353 28.330 28.738 -0.092 0.000 1.077 97 Q HN 0.679 nan 8.270 nan 0.000 0.522 98 D N 0.285 120.673 120.400 -0.021 0.000 2.760 98 D HA -0.170 4.468 4.640 -0.003 0.000 0.244 98 D C -1.204 175.116 176.300 0.034 0.000 1.123 98 D CA 0.238 54.254 54.000 0.026 0.000 0.719 98 D CB -1.236 39.601 40.800 0.061 0.000 1.045 98 D HN 0.194 nan 8.370 nan 0.000 0.426 99 L N 1.201 122.388 121.223 -0.060 0.000 2.281 99 L HA 0.347 4.686 4.340 -0.003 0.000 0.285 99 L C 1.438 178.258 176.870 -0.083 0.000 1.074 99 L CA -0.695 54.034 54.840 -0.185 0.000 0.817 99 L CB 0.415 42.344 42.059 -0.217 0.000 1.168 99 L HN 0.250 nan 8.230 nan 0.000 0.434 100 F N 0.771 120.688 119.950 -0.056 0.000 2.767 100 F HA 0.647 5.173 4.527 -0.002 0.000 0.323 100 F C 0.432 176.228 175.800 -0.006 0.000 1.091 100 F CA -0.781 57.200 58.000 -0.030 0.000 1.192 100 F CB 0.167 39.153 39.000 -0.023 0.000 1.056 100 F HN 0.250 nan 8.300 nan 0.000 0.571 101 A N 1.619 124.302 122.820 -0.228 0.000 2.359 101 A HA 0.446 4.764 4.320 -0.003 0.000 0.303 101 A C -1.266 176.224 177.584 -0.157 0.000 1.066 101 A CA -0.660 51.317 52.037 -0.099 0.000 0.730 101 A CB 0.678 19.600 19.000 -0.129 0.000 1.211 101 A HN 0.344 nan 8.150 nan 0.000 0.439 102 N N 2.726 121.384 118.700 -0.070 0.000 2.419 102 N HA 0.478 5.216 4.740 -0.003 0.000 0.277 102 N C -1.703 173.755 175.510 -0.087 0.000 1.006 102 N CA -0.381 52.617 53.050 -0.087 0.000 0.923 102 N CB 0.811 39.279 38.487 -0.031 0.000 1.140 102 N HN 0.439 nan 8.380 nan 0.000 0.488 103 L N 4.207 125.352 121.223 -0.130 0.000 2.287 103 L HA 0.453 4.791 4.340 -0.003 0.000 0.287 103 L C -0.130 176.692 176.870 -0.080 0.000 1.022 103 L CA -0.443 54.321 54.840 -0.127 0.000 0.814 103 L CB 1.185 43.104 42.059 -0.233 0.000 1.217 103 L HN 0.553 nan 8.230 nan 0.000 0.420 104 R N 3.251 123.725 120.500 -0.044 0.000 2.500 104 R HA 0.609 4.948 4.340 -0.003 0.000 0.299 104 R C -2.999 173.302 176.300 0.002 0.000 1.038 104 R CA -1.567 54.526 56.100 -0.013 0.000 0.903 104 R CB 1.594 31.892 30.300 -0.004 0.000 1.177 104 R HN 0.223 nan 8.270 nan 0.000 0.455 105 P HA 0.224 nan 4.420 nan 0.000 0.284 105 P C -0.928 176.382 177.300 0.017 0.000 1.253 105 P CA -0.476 62.637 63.100 0.022 0.000 0.800 105 P CB 1.809 33.535 31.700 0.044 0.000 0.961 106 A N 3.319 126.139 122.820 0.001 0.000 2.409 106 A HA 0.478 4.796 4.320 -0.003 0.000 0.300 106 A C -0.150 177.405 177.584 -0.048 0.000 1.273 106 A CA -0.662 51.371 52.037 -0.005 0.000 0.774 106 A CB 0.465 19.470 19.000 0.009 0.000 1.144 106 A HN 0.507 nan 8.150 nan 0.000 0.472 107 K N 2.037 122.365 120.400 -0.121 0.000 2.207 107 K HA 0.667 4.985 4.320 -0.003 0.000 0.255 107 K C -1.365 175.050 176.600 -0.307 0.000 0.941 107 K CA -0.484 55.643 56.287 -0.267 0.000 0.825 107 K CB 1.789 33.999 32.500 -0.483 0.000 1.119 107 K HN 0.350 nan 8.250 nan 0.000 0.430 108 V N 5.491 125.254 119.914 -0.252 0.000 2.328 108 V HA 0.304 4.422 4.120 -0.003 0.000 0.278 108 V C -0.677 175.302 176.094 -0.191 0.000 1.021 108 V CA -0.675 61.540 62.300 -0.141 0.000 0.838 108 V CB 0.278 32.079 31.823 -0.037 0.000 0.999 108 V HN 0.608 nan 8.190 nan 0.000 0.447 109 F N 6.667 126.633 119.950 0.026 0.000 2.471 109 F HA 0.353 4.879 4.527 -0.002 0.000 0.353 109 F C -1.716 174.092 175.800 0.014 0.000 1.113 109 F CA -2.398 55.615 58.000 0.021 0.000 1.262 109 F CB 0.183 39.199 39.000 0.027 0.000 1.146 109 F HN 0.321 nan 8.300 nan 0.000 0.578 110 P HA 0.162 nan 4.420 nan 0.000 0.264 110 P C 0.731 178.091 177.300 0.100 0.000 1.193 110 P CA 0.796 63.958 63.100 0.102 0.000 0.763 110 P CB 0.650 32.395 31.700 0.074 0.000 0.810 111 G N 2.426 111.269 108.800 0.072 0.000 2.234 111 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.235 111 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.235 111 G C 0.482 175.423 174.900 0.068 0.000 0.997 111 G CA 0.061 45.196 45.100 0.058 0.000 0.623 111 G HN 0.490 nan 8.290 nan 0.000 0.514 112 L N 0.624 121.908 121.223 0.102 0.000 2.700 112 L HA 0.359 4.697 4.340 -0.003 0.000 0.234 112 L C 1.885 178.805 176.870 0.083 0.000 1.156 112 L CA 0.244 55.147 54.840 0.105 0.000 0.946 112 L CB 0.299 42.460 42.059 0.169 0.000 1.216 112 L HN 0.090 nan 8.230 nan 0.000 0.493 113 E N 1.047 121.285 120.200 0.063 0.000 2.265 113 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 113 E C 2.082 178.705 176.600 0.037 0.000 0.996 113 E CA 0.816 57.242 56.400 0.044 0.000 0.832 113 E CB -0.199 29.520 29.700 0.032 0.000 0.756 113 E HN 0.519 nan 8.360 nan 0.000 0.491 114 R N 0.704 121.226 120.500 0.037 0.000 2.120 114 R HA -0.084 4.255 4.340 -0.003 0.000 0.234 114 R C 1.853 178.171 176.300 0.030 0.000 1.123 114 R CA 1.261 57.379 56.100 0.030 0.000 0.975 114 R CB -0.694 29.622 30.300 0.027 0.000 0.866 114 R HN 0.186 nan 8.270 nan 0.000 0.446 115 L N 1.128 122.373 121.223 0.038 0.000 2.217 115 L HA 0.030 4.368 4.340 -0.003 0.000 0.211 115 L C 1.374 178.265 176.870 0.035 0.000 1.107 115 L CA 0.231 55.093 54.840 0.037 0.000 0.783 115 L CB -0.278 41.810 42.059 0.049 0.000 0.919 115 L HN 0.166 nan 8.230 nan 0.000 0.442 116 S N 0.231 115.953 115.700 0.036 0.000 2.564 116 S HA 0.121 4.589 4.470 -0.003 0.000 0.278 116 S C -1.151 173.464 174.600 0.025 0.000 1.333 116 S CA -1.316 56.903 58.200 0.032 0.000 1.048 116 S CB 0.879 64.097 63.200 0.030 0.000 0.900 116 S HN -0.024 nan 8.310 nan 0.000 0.505 117 P HA -0.000 nan 4.420 nan 0.000 0.218 117 P C 0.233 177.544 177.300 0.019 0.000 1.149 117 P CA 0.749 63.860 63.100 0.019 0.000 0.817 117 P CB -0.114 31.598 31.700 0.019 0.000 0.785 118 L N 0.200 121.435 121.223 0.021 0.000 2.467 118 L HA 0.089 4.428 4.340 -0.003 0.000 0.270 118 L C 1.104 177.985 176.870 0.018 0.000 1.205 118 L CA -0.406 54.446 54.840 0.020 0.000 0.828 118 L CB -0.122 41.951 42.059 0.023 0.000 1.101 118 L HN -0.081 nan 8.230 nan 0.000 0.479 119 K N 1.431 121.840 120.400 0.015 0.000 2.469 119 K HA -0.092 4.227 4.320 -0.003 0.000 0.274 119 K C 0.989 177.597 176.600 0.013 0.000 0.983 119 K CA 0.124 56.419 56.287 0.013 0.000 0.974 119 K CB 0.584 33.090 32.500 0.011 0.000 0.913 119 K HN 0.558 nan 8.250 nan 0.000 0.493 120 E N 1.984 122.191 120.200 0.013 0.000 2.070 120 E HA -0.262 4.087 4.350 -0.003 0.000 0.197 120 E C 1.240 177.846 176.600 0.009 0.000 1.004 120 E CA 1.432 57.840 56.400 0.013 0.000 0.805 120 E CB 0.229 29.937 29.700 0.013 0.000 0.744 120 E HN 0.434 nan 8.360 nan 0.000 0.451 121 E N -0.017 120.186 120.200 0.006 0.000 2.187 121 E HA -0.217 4.132 4.350 -0.003 0.000 0.199 121 E C 2.077 178.676 176.600 -0.001 0.000 1.004 121 E CA 1.071 57.472 56.400 0.001 0.000 0.813 121 E CB -0.156 29.544 29.700 0.001 0.000 0.736 121 E HN 0.491 nan 8.360 nan 0.000 0.468 122 I N 0.160 120.733 120.570 0.004 0.000 2.556 122 I HA -0.040 4.129 4.170 -0.003 0.000 0.251 122 I C 2.349 178.470 176.117 0.007 0.000 1.105 122 I CA 0.668 61.971 61.300 0.006 0.000 1.436 122 I CB -0.219 37.790 38.000 0.015 0.000 1.139 122 I HN -0.060 nan 8.210 nan 0.000 0.438 123 A N 0.722 123.549 122.820 0.011 0.000 2.070 123 A HA -0.118 4.200 4.320 -0.003 0.000 0.220 123 A C 1.594 179.180 177.584 0.003 0.000 1.159 123 A CA 0.511 52.555 52.037 0.012 0.000 0.656 123 A CB -0.488 18.523 19.000 0.018 0.000 0.800 123 A HN 0.271 nan 8.150 nan 0.000 0.453 124 R N -0.710 119.790 120.500 0.001 0.000 2.489 124 R HA 0.318 4.657 4.340 -0.003 0.000 0.287 124 R C 1.292 177.582 176.300 -0.017 0.000 1.053 124 R CA 0.942 57.040 56.100 -0.004 0.000 1.036 124 R CB -0.028 30.271 30.300 -0.001 0.000 0.966 124 R HN 0.665 nan 8.270 nan 0.000 0.432 125 G N 2.340 111.126 108.800 -0.023 0.000 2.267 125 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.257 125 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.257 125 G C 0.139 175.012 174.900 -0.045 0.000 0.998 125 G CA 0.132 45.211 45.100 -0.036 0.000 0.620 125 G HN 0.569 nan 8.290 nan 0.000 0.529 126 V N 1.530 121.422 119.914 -0.036 0.000 2.583 126 V HA 0.347 4.465 4.120 -0.003 0.000 0.302 126 V C 0.425 176.487 176.094 -0.053 0.000 1.033 126 V CA 1.671 63.956 62.300 -0.025 0.000 1.194 126 V CB 1.177 32.996 31.823 -0.006 0.000 0.879 126 V HN 0.515 nan 8.190 nan 0.000 0.482 127 D N 4.041 124.423 120.400 -0.030 0.000 2.584 127 D HA 0.235 4.873 4.640 -0.003 0.000 0.238 127 D C -1.102 175.202 176.300 0.008 0.000 1.302 127 D CA -0.211 53.761 54.000 -0.046 0.000 0.884 127 D CB 1.414 42.172 40.800 -0.071 0.000 1.456 127 D HN 0.371 nan 8.370 nan 0.000 0.528 128 V N 3.524 123.454 119.914 0.028 0.000 2.448 128 V HA 0.665 4.784 4.120 -0.003 0.000 0.295 128 V C -1.123 174.991 176.094 0.033 0.000 1.025 128 V CA -0.848 61.490 62.300 0.063 0.000 0.859 128 V CB 1.541 33.425 31.823 0.102 0.000 0.988 128 V HN 0.416 nan 8.190 nan 0.000 0.431 129 L N 8.176 129.419 121.223 0.033 0.000 2.257 129 L HA 0.573 4.912 4.340 -0.003 0.000 0.290 129 L C -0.492 176.372 176.870 -0.010 0.000 1.044 129 L CA 0.036 54.883 54.840 0.013 0.000 0.810 129 L CB 0.940 43.013 42.059 0.023 0.000 1.193 129 L HN 0.553 nan 8.230 nan 0.000 0.425 130 I N 6.714 127.272 120.570 -0.020 0.000 2.325 130 I HA 0.236 4.405 4.170 -0.003 0.000 0.291 130 I C -0.317 175.779 176.117 -0.035 0.000 1.019 130 I CA -0.400 60.880 61.300 -0.033 0.000 1.302 130 I CB 1.379 39.362 38.000 -0.029 0.000 1.401 130 I HN 0.275 nan 8.210 nan 0.000 0.485 131 V N 7.761 127.653 119.914 -0.036 0.000 2.328 131 V HA 0.388 4.506 4.120 -0.003 0.000 0.278 131 V C 0.403 176.505 176.094 0.013 0.000 1.021 131 V CA -0.772 61.511 62.300 -0.028 0.000 0.838 131 V CB 1.482 33.281 31.823 -0.041 0.000 0.999 131 V HN 0.679 nan 8.190 nan 0.000 0.447 132 R N 3.814 124.329 120.500 0.025 0.000 2.338 132 R HA 0.353 4.691 4.340 -0.003 0.000 0.317 132 R C -0.126 176.244 176.300 0.116 0.000 0.968 132 R CA -0.556 55.581 56.100 0.061 0.000 0.849 132 R CB 1.172 31.502 30.300 0.050 0.000 1.128 132 R HN 0.695 nan 8.270 nan 0.000 0.448 133 E N 4.756 125.062 120.200 0.178 0.000 2.290 133 E HA -0.011 4.337 4.350 -0.003 0.000 0.277 133 E C -0.195 176.552 176.600 0.244 0.000 1.035 133 E CA -0.012 56.547 56.400 0.264 0.000 0.873 133 E CB 1.242 31.157 29.700 0.359 0.000 1.029 133 E HN 0.615 nan 8.360 nan 0.000 0.419 134 L N 4.141 125.503 121.223 0.231 0.000 2.556 134 L HA 0.035 4.373 4.340 -0.003 0.000 0.226 134 L C 1.849 178.840 176.870 0.203 0.000 1.089 134 L CA 1.210 56.172 54.840 0.204 0.000 0.864 134 L CB 0.204 42.337 42.059 0.123 0.000 1.067 134 L HN 0.672 nan 8.230 nan 0.000 0.477 135 T N -4.567 110.051 114.554 0.107 0.000 3.040 135 T HA 0.498 4.847 4.350 -0.003 0.000 0.266 135 T C 0.740 175.298 174.700 -0.237 0.000 1.005 135 T CA 0.225 62.194 62.100 -0.220 0.000 0.906 135 T CB 0.361 69.100 68.868 -0.215 0.000 1.082 135 T HN 0.152 nan 8.240 nan 0.000 0.531 136 G N -0.486 108.348 108.800 0.057 0.000 3.251 136 G HA2 0.671 4.630 3.960 -0.003 0.000 0.248 136 G HA3 0.671 4.630 3.960 -0.003 0.000 0.248 136 G C 0.330 175.079 174.900 -0.251 0.000 1.320 136 G CA -0.273 44.752 45.100 -0.125 0.000 0.982 136 G HN 0.944 nan 8.290 nan 0.000 0.575 137 G N -1.040 107.248 108.800 -0.854 0.000 2.697 137 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.240 137 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.240 137 G C 1.200 175.958 174.900 -0.236 0.000 1.346 137 G CA 0.213 44.932 45.100 -0.636 0.000 0.887 137 G HN 1.303 nan 8.290 nan 0.000 0.569 138 I N -0.693 119.746 120.570 -0.218 0.000 2.181 138 I HA -0.305 3.863 4.170 -0.003 0.000 0.247 138 I C 2.636 178.735 176.117 -0.030 0.000 1.081 138 I CA 2.694 63.916 61.300 -0.131 0.000 1.340 138 I CB -0.213 37.703 38.000 -0.140 0.000 1.036 138 I HN 0.582 nan 8.210 nan 0.000 0.417 139 Y N -0.323 119.885 120.300 -0.153 0.000 2.274 139 Y HA -0.198 4.350 4.550 -0.002 0.000 0.290 139 Y C 1.960 177.526 175.900 -0.557 0.000 1.145 139 Y CA 1.267 59.157 58.100 -0.350 0.000 1.203 139 Y CB -0.895 37.301 38.460 -0.439 0.000 0.984 139 Y HN 0.209 nan 8.280 nan 0.000 0.533 140 F N -1.343 118.638 119.950 0.053 0.000 2.706 140 F HA 0.397 4.922 4.527 -0.003 0.000 0.308 140 F C 1.748 177.519 175.800 -0.048 0.000 1.095 140 F CA -0.447 57.549 58.000 -0.006 0.000 1.244 140 F CB -0.365 38.624 39.000 -0.017 0.000 1.063 140 F HN -0.172 nan 8.300 nan 0.000 0.582 141 G N 1.220 110.060 108.800 0.067 0.000 2.562 141 G HA2 0.227 4.186 3.960 -0.003 0.000 0.233 141 G HA3 0.227 4.186 3.960 -0.003 0.000 0.233 141 G C -0.643 174.268 174.900 0.018 0.000 1.266 141 G CA 0.081 45.181 45.100 0.000 0.000 0.852 141 G HN 0.310 nan 8.290 nan 0.000 0.581 142 E N 0.904 121.118 120.200 0.023 0.000 2.331 142 E HA 0.393 4.741 4.350 -0.003 0.000 0.275 142 E C -2.465 174.173 176.600 0.063 0.000 0.895 142 E CA -1.907 54.522 56.400 0.049 0.000 0.753 142 E CB 2.552 32.277 29.700 0.042 0.000 1.216 142 E HN 0.357 nan 8.360 nan 0.000 0.434 143 P HA 0.084 nan 4.420 nan 0.000 0.269 143 P C -1.212 176.253 177.300 0.276 0.000 1.209 143 P CA 0.083 63.325 63.100 0.236 0.000 0.776 143 P CB 0.430 32.310 31.700 0.301 0.000 0.876 144 R N 0.655 121.223 120.500 0.113 0.000 2.668 144 R HA 0.863 5.201 4.340 -0.003 0.000 0.272 144 R C -0.912 174.913 176.300 -0.792 0.000 1.019 144 R CA -0.956 54.934 56.100 -0.351 0.000 0.894 144 R CB 1.760 31.930 30.300 -0.216 0.000 1.228 144 R HN 0.639 nan 8.270 nan 0.000 0.460 145 G N 1.280 109.120 108.800 -1.599 0.000 2.387 145 G HA2 0.410 4.369 3.960 -0.003 0.000 0.294 145 G HA3 0.410 4.369 3.960 -0.003 0.000 0.294 145 G C -1.939 172.110 174.900 -1.418 0.000 1.509 145 G CA -0.879 43.286 45.100 -1.558 0.000 0.806 145 G HN 0.650 nan 8.290 nan 0.000 0.546 146 M N 0.885 120.071 119.600 -0.689 0.000 2.518 146 M HA 0.797 5.275 4.480 -0.003 0.000 0.300 146 M C -0.464 175.795 176.300 -0.069 0.000 1.175 146 M CA -0.538 54.586 55.300 -0.294 0.000 0.890 146 M CB 2.318 34.797 32.600 -0.202 0.000 1.710 146 M HN 1.483 nan 8.290 nan 0.000 0.453 147 S N 1.588 117.309 115.700 0.035 0.000 2.587 147 S HA 0.332 4.801 4.470 -0.003 0.000 0.269 147 S C 0.150 174.784 174.600 0.056 0.000 1.154 147 S CA -0.753 57.490 58.200 0.072 0.000 0.824 147 S CB 1.443 64.732 63.200 0.149 0.000 1.118 147 S HN 0.844 nan 8.310 nan 0.000 0.462 148 E N 0.647 120.872 120.200 0.042 0.000 2.208 148 E HA -0.231 4.118 4.350 -0.003 0.000 0.202 148 E C 1.869 178.494 176.600 0.041 0.000 1.014 148 E CA 1.867 58.286 56.400 0.032 0.000 0.819 148 E CB -0.329 29.387 29.700 0.025 0.000 0.735 148 E HN 0.725 nan 8.360 nan 0.000 0.469 149 A N 0.639 123.495 122.820 0.059 0.000 2.014 149 A HA 0.011 4.329 4.320 -0.003 0.000 0.210 149 A C 0.869 178.499 177.584 0.077 0.000 1.188 149 A CA 0.700 52.772 52.037 0.058 0.000 0.731 149 A CB 0.326 19.355 19.000 0.048 0.000 0.858 149 A HN 0.304 nan 8.150 nan 0.000 0.464 150 E N -2.448 117.828 120.200 0.127 0.000 2.437 150 E HA 0.693 5.042 4.350 -0.003 0.000 0.280 150 E C -1.032 175.713 176.600 0.242 0.000 1.044 150 E CA -0.711 55.792 56.400 0.170 0.000 0.826 150 E CB 1.094 30.902 29.700 0.181 0.000 1.358 150 E HN 0.431 nan 8.360 nan 0.000 0.459 151 A N 0.624 123.588 122.820 0.240 0.000 2.515 151 A HA 0.865 5.184 4.320 -0.003 0.000 0.296 151 A C -2.018 175.755 177.584 0.314 0.000 1.094 151 A CA -0.589 51.538 52.037 0.149 0.000 0.718 151 A CB 1.004 20.000 19.000 -0.007 0.000 1.307 151 A HN 0.831 nan 8.150 nan 0.000 0.408 152 W N 0.682 121.977 121.300 -0.010 0.000 3.624 152 W HA 0.707 5.368 4.660 0.001 0.000 0.312 152 W C -1.606 174.905 176.519 -0.012 0.000 1.203 152 W CA -0.616 56.723 57.345 -0.010 0.000 1.225 152 W CB 0.412 29.866 29.460 -0.010 0.000 1.321 152 W HN 0.635 nan 8.180 nan 0.000 0.506 153 N N 0.947 119.712 118.700 0.107 0.000 2.312 153 N HA 0.756 5.494 4.740 -0.003 0.000 0.296 153 N C -1.380 174.189 175.510 0.097 0.000 1.193 153 N CA -0.882 52.188 53.050 0.033 0.000 0.773 153 N CB 2.452 40.931 38.487 -0.014 0.000 1.435 153 N HN 0.398 nan 8.380 nan 0.000 0.484 154 T N 0.555 115.145 114.554 0.061 0.000 2.833 154 T HA 0.202 4.551 4.350 -0.003 0.000 0.297 154 T C -0.775 173.914 174.700 -0.017 0.000 1.015 154 T CA -0.429 61.699 62.100 0.047 0.000 0.963 154 T CB 0.917 69.825 68.868 0.066 0.000 0.955 154 T HN 0.382 nan 8.240 nan 0.000 0.449 155 E N 3.276 123.459 120.200 -0.028 0.000 2.003 155 E HA 0.244 4.592 4.350 -0.003 0.000 0.279 155 E C -0.056 176.514 176.600 -0.051 0.000 1.132 155 E CA -0.296 56.064 56.400 -0.067 0.000 0.888 155 E CB 0.343 30.012 29.700 -0.052 0.000 1.056 155 E HN 0.419 nan 8.360 nan 0.000 0.399 156 R N 4.058 124.479 120.500 -0.131 0.000 2.562 156 R HA 0.438 4.776 4.340 -0.003 0.000 0.298 156 R C -1.477 174.678 176.300 -0.241 0.000 0.961 156 R CA -0.640 55.381 56.100 -0.132 0.000 0.881 156 R CB 0.794 31.019 30.300 -0.125 0.000 1.159 156 R HN 0.489 nan 8.270 nan 0.000 0.450 157 Y N 0.715 120.993 120.300 -0.036 0.000 2.524 157 Y HA 0.302 4.850 4.550 -0.003 0.000 0.347 157 Y C -0.179 175.726 175.900 0.009 0.000 1.005 157 Y CA -0.336 57.795 58.100 0.052 0.000 1.025 157 Y CB 2.585 41.179 38.460 0.223 0.000 1.275 157 Y HN 0.725 nan 8.280 nan 0.000 0.460 158 S N 1.758 117.631 115.700 0.288 0.000 2.638 158 S HA 0.392 4.861 4.470 -0.003 0.000 0.298 158 S C 0.853 175.669 174.600 0.360 0.000 1.111 158 S CA -0.860 57.488 58.200 0.247 0.000 1.027 158 S CB 2.042 65.306 63.200 0.108 0.000 1.064 158 S HN 0.824 nan 8.310 nan 0.000 0.525 159 K N 0.939 121.542 120.400 0.337 0.000 2.032 159 K HA -0.024 4.294 4.320 -0.003 0.000 0.209 159 K C -1.042 175.549 176.600 -0.014 0.000 1.048 159 K CA 1.634 57.989 56.287 0.114 0.000 0.927 159 K CB -1.256 31.259 32.500 0.025 0.000 0.712 159 K HN 0.478 nan 8.250 nan 0.000 0.441 160 P HA -0.106 nan 4.420 nan 0.000 0.219 160 P C 0.367 177.591 177.300 -0.126 0.000 1.150 160 P CA 1.191 64.243 63.100 -0.080 0.000 0.814 160 P CB 0.081 31.738 31.700 -0.071 0.000 0.787 161 E N -0.501 119.671 120.200 -0.047 0.000 2.058 161 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 161 E C 1.903 178.437 176.600 -0.110 0.000 0.997 161 E CA 1.388 57.778 56.400 -0.017 0.000 0.801 161 E CB -0.643 29.195 29.700 0.230 0.000 0.746 161 E HN 0.052 nan 8.360 nan 0.000 0.450 162 V N 1.414 121.213 119.914 -0.191 0.000 2.358 162 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 162 V C 2.035 177.880 176.094 -0.416 0.000 1.047 162 V CA 1.759 63.731 62.300 -0.547 0.000 1.035 162 V CB -0.596 30.784 31.823 -0.738 0.000 0.658 162 V HN 0.225 nan 8.190 nan 0.000 0.452 163 E N 1.049 121.089 120.200 -0.267 0.000 2.013 163 E HA -0.291 4.058 4.350 -0.003 0.000 0.202 163 E C 2.404 178.932 176.600 -0.121 0.000 1.018 163 E CA 2.006 58.303 56.400 -0.171 0.000 0.834 163 E CB -0.378 29.246 29.700 -0.127 0.000 0.770 163 E HN 0.688 nan 8.360 nan 0.000 0.459 164 R N 1.001 121.390 120.500 -0.185 0.000 2.091 164 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 164 R C 2.361 178.664 176.300 0.005 0.000 1.136 164 R CA 1.544 57.533 56.100 -0.185 0.000 0.959 164 R CB -1.051 28.895 30.300 -0.590 0.000 0.856 164 R HN 0.097 nan 8.270 nan 0.000 0.437 165 V N 1.331 121.219 119.914 -0.043 0.000 2.490 165 V HA -0.165 3.954 4.120 -0.003 0.000 0.250 165 V C 2.478 178.613 176.094 0.069 0.000 1.061 165 V CA 1.885 64.289 62.300 0.173 0.000 1.064 165 V CB -0.382 31.550 31.823 0.181 0.000 0.670 165 V HN 0.561 nan 8.190 nan 0.000 0.461 166 A N -0.085 122.715 122.820 -0.032 0.000 1.898 166 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 166 A C 2.287 179.923 177.584 0.088 0.000 1.181 166 A CA 1.726 53.747 52.037 -0.026 0.000 0.620 166 A CB -0.549 18.457 19.000 0.009 0.000 0.819 166 A HN 0.568 nan 8.150 nan 0.000 0.442 167 R N -0.651 119.942 120.500 0.155 0.000 2.081 167 R HA -0.095 4.244 4.340 -0.003 0.000 0.235 167 R C 2.038 178.403 176.300 0.108 0.000 1.131 167 R CA 1.410 57.622 56.100 0.187 0.000 0.960 167 R CB -0.690 29.747 30.300 0.227 0.000 0.856 167 R HN 0.375 nan 8.270 nan 0.000 0.436 168 V N 1.259 121.246 119.914 0.121 0.000 2.282 168 V HA -0.323 3.795 4.120 -0.003 0.000 0.249 168 V C 2.507 178.587 176.094 -0.022 0.000 1.057 168 V CA 2.123 64.468 62.300 0.073 0.000 1.032 168 V CB -0.803 31.073 31.823 0.087 0.000 0.645 168 V HN 0.457 nan 8.190 nan 0.000 0.447 169 A N -0.594 122.157 122.820 -0.115 0.000 1.883 169 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 169 A C 2.022 179.404 177.584 -0.335 0.000 1.186 169 A CA 2.154 54.037 52.037 -0.258 0.000 0.624 169 A CB -0.743 18.023 19.000 -0.389 0.000 0.822 169 A HN 0.488 nan 8.150 nan 0.000 0.444 170 F N 0.195 119.972 119.950 -0.288 0.000 2.113 170 F HA -0.098 4.427 4.527 -0.003 0.000 0.297 170 F C 2.530 178.169 175.800 -0.269 0.000 1.103 170 F CA 1.412 59.120 58.000 -0.487 0.000 1.248 170 F CB -0.420 37.781 39.000 -1.332 0.000 0.999 170 F HN 0.155 nan 8.300 nan 0.000 0.475 171 E N 0.513 120.726 120.200 0.021 0.000 2.049 171 E HA -0.263 4.086 4.350 -0.003 0.000 0.198 171 E C 2.436 179.099 176.600 0.106 0.000 1.007 171 E CA 1.448 57.920 56.400 0.120 0.000 0.809 171 E CB -0.887 28.898 29.700 0.141 0.000 0.749 171 E HN 0.358 nan 8.360 nan 0.000 0.450 172 A N 1.529 124.401 122.820 0.087 0.000 1.858 172 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 172 A C 2.484 180.115 177.584 0.079 0.000 1.190 172 A CA 2.522 54.634 52.037 0.125 0.000 0.617 172 A CB -0.917 18.150 19.000 0.111 0.000 0.827 172 A HN 0.289 nan 8.150 nan 0.000 0.443 173 A N -0.095 122.740 122.820 0.025 0.000 1.881 173 A HA -0.307 4.012 4.320 -0.003 0.000 0.219 173 A C 2.198 179.824 177.584 0.070 0.000 1.215 173 A CA 2.121 54.177 52.037 0.031 0.000 0.648 173 A CB -0.735 18.259 19.000 -0.009 0.000 0.832 173 A HN 0.563 nan 8.150 nan 0.000 0.455 174 R N -0.596 119.961 120.500 0.095 0.000 2.154 174 R HA -0.198 4.140 4.340 -0.003 0.000 0.248 174 R C 2.047 178.391 176.300 0.073 0.000 1.155 174 R CA 1.927 58.089 56.100 0.103 0.000 0.979 174 R CB -0.286 30.094 30.300 0.133 0.000 0.869 174 R HN 0.600 nan 8.270 nan 0.000 0.452 175 K N -0.648 119.790 120.400 0.063 0.000 2.305 175 K HA -0.006 4.312 4.320 -0.003 0.000 0.199 175 K C 1.538 178.157 176.600 0.032 0.000 1.047 175 K CA 0.699 57.008 56.287 0.037 0.000 0.976 175 K CB 0.304 32.811 32.500 0.011 0.000 0.765 175 K HN 0.119 nan 8.250 nan 0.000 0.474 176 R N -0.084 120.444 120.500 0.046 0.000 1.805 176 R HA 0.278 4.617 4.340 -0.003 0.000 0.126 176 R C 1.162 177.486 176.300 0.040 0.000 2.041 176 R CA -0.297 55.828 56.100 0.041 0.000 1.762 176 R CB 0.058 30.389 30.300 0.051 0.000 1.390 176 R HN -0.164 nan 8.270 nan 0.000 0.488 177 R N 1.318 121.847 120.500 0.047 0.000 2.466 177 R HA 0.198 4.536 4.340 -0.003 0.000 0.279 177 R C -0.615 175.728 176.300 0.071 0.000 0.976 177 R CA -0.003 56.124 56.100 0.046 0.000 1.081 177 R CB 0.375 30.692 30.300 0.029 0.000 1.215 177 R HN 0.323 nan 8.270 nan 0.000 0.546 178 K N 0.488 120.938 120.400 0.082 0.000 3.150 178 K HA -0.250 4.068 4.320 -0.003 0.000 0.267 178 K C -0.836 175.851 176.600 0.145 0.000 1.028 178 K CA 0.904 57.251 56.287 0.101 0.000 0.753 178 K CB -1.903 30.651 32.500 0.090 0.000 1.288 178 K HN 0.450 nan 8.250 nan 0.000 0.473 179 H N -1.412 117.672 119.070 0.023 0.000 2.856 179 H HA 0.514 5.068 4.556 -0.003 0.000 0.355 179 H C -1.465 173.848 175.328 -0.025 0.000 1.079 179 H CA -0.741 55.314 56.048 0.012 0.000 1.240 179 H CB 1.657 31.424 29.762 0.007 0.000 1.701 179 H HN -0.006 nan 8.280 nan 0.000 0.527 180 V N 6.200 125.697 119.914 -0.694 0.000 2.444 180 V HA 0.318 4.437 4.120 -0.003 0.000 0.294 180 V C -0.533 175.166 176.094 -0.658 0.000 1.022 180 V CA -0.807 61.141 62.300 -0.588 0.000 0.850 180 V CB 1.572 33.031 31.823 -0.607 0.000 0.992 180 V HN 0.629 nan 8.190 nan 0.000 0.426 181 V N 3.880 123.580 119.914 -0.357 0.000 2.407 181 V HA 0.491 4.609 4.120 -0.003 0.000 0.278 181 V C 0.409 176.396 176.094 -0.179 0.000 1.037 181 V CA -0.131 62.053 62.300 -0.193 0.000 0.900 181 V CB 1.725 33.537 31.823 -0.017 0.000 0.983 181 V HN 0.860 nan 8.190 nan 0.000 0.459 182 S N 4.310 119.920 115.700 -0.151 0.000 2.475 182 S HA 0.726 5.194 4.470 -0.003 0.000 0.298 182 S C -0.761 173.863 174.600 0.041 0.000 1.119 182 S CA -0.491 57.739 58.200 0.050 0.000 1.085 182 S CB 1.443 64.799 63.200 0.260 0.000 1.028 182 S HN 0.475 nan 8.310 nan 0.000 0.489 183 V N 5.016 124.897 119.914 -0.055 0.000 2.555 183 V HA 0.633 4.751 4.120 -0.003 0.000 0.302 183 V C -0.525 175.406 176.094 -0.271 0.000 1.038 183 V CA -0.559 61.648 62.300 -0.155 0.000 0.887 183 V CB 1.594 33.305 31.823 -0.186 0.000 0.991 183 V HN 1.061 nan 8.190 nan 0.000 0.434 184 D N 3.521 123.818 120.400 -0.172 0.000 2.946 184 D HA 0.453 5.092 4.640 -0.003 0.000 0.337 184 D C -0.698 175.631 176.300 0.048 0.000 1.332 184 D CA -0.780 53.172 54.000 -0.080 0.000 0.935 184 D CB 1.297 42.071 40.800 -0.044 0.000 1.440 184 D HN 0.197 nan 8.370 nan 0.000 0.540 185 K N -0.802 119.714 120.400 0.194 0.000 3.271 185 K HA 0.663 4.982 4.320 -0.003 0.000 0.192 185 K C 0.308 177.035 176.600 0.212 0.000 1.108 185 K CA -0.044 56.355 56.287 0.187 0.000 0.902 185 K CB 0.162 32.725 32.500 0.105 0.000 0.889 185 K HN 0.498 nan 8.250 nan 0.000 0.520 186 A N 0.798 123.813 122.820 0.324 0.000 2.178 186 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 186 A C 1.387 179.079 177.584 0.179 0.000 1.157 186 A CA 1.540 53.733 52.037 0.262 0.000 0.689 186 A CB -0.541 18.614 19.000 0.259 0.000 0.787 186 A HN 0.630 nan 8.150 nan 0.000 0.465 187 N N -0.730 117.994 118.700 0.039 0.000 2.398 187 N HA 0.024 4.762 4.740 -0.003 0.000 0.188 187 N C 0.717 176.170 175.510 -0.095 0.000 1.122 187 N CA 1.404 54.378 53.050 -0.125 0.000 0.866 187 N CB 0.166 38.362 38.487 -0.485 0.000 0.970 187 N HN 0.265 nan 8.380 nan 0.000 0.462 188 V N -0.570 119.318 119.914 -0.044 0.000 3.161 188 V HA 0.286 4.404 4.120 -0.003 0.000 0.228 188 V C 0.596 176.709 176.094 0.031 0.000 1.415 188 V CA -0.086 62.203 62.300 -0.018 0.000 1.285 188 V CB 0.464 32.264 31.823 -0.037 0.000 1.100 188 V HN 0.029 nan 8.190 nan 0.000 0.478 189 L N 0.805 122.069 121.223 0.068 0.000 2.307 189 L HA 0.417 4.756 4.340 -0.003 0.000 0.282 189 L C 1.292 178.232 176.870 0.117 0.000 1.051 189 L CA -0.294 54.603 54.840 0.095 0.000 0.804 189 L CB 1.489 43.623 42.059 0.125 0.000 1.197 189 L HN 0.101 nan 8.230 nan 0.000 0.431 190 E N 1.543 121.804 120.200 0.101 0.000 2.110 190 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 190 E C 1.904 178.614 176.600 0.182 0.000 0.988 190 E CA 0.840 57.312 56.400 0.119 0.000 0.804 190 E CB -0.029 29.715 29.700 0.074 0.000 0.745 190 E HN 0.499 nan 8.360 nan 0.000 0.458 191 V N 0.501 120.516 119.914 0.168 0.000 2.469 191 V HA -0.233 3.886 4.120 -0.003 0.000 0.251 191 V C 2.127 178.430 176.094 0.347 0.000 1.064 191 V CA 1.993 64.439 62.300 0.244 0.000 1.066 191 V CB -0.954 30.990 31.823 0.201 0.000 0.667 191 V HN 0.457 nan 8.190 nan 0.000 0.461 192 G N -0.668 108.296 108.800 0.273 0.000 2.414 192 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.215 192 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.215 192 G C 1.438 176.511 174.900 0.289 0.000 1.188 192 G CA 0.828 46.095 45.100 0.279 0.000 0.783 192 G HN 0.542 nan 8.290 nan 0.000 0.537 193 E N -0.419 119.922 120.200 0.236 0.000 2.058 193 E HA -0.140 4.209 4.350 -0.003 0.000 0.194 193 E C 2.079 178.803 176.600 0.207 0.000 0.997 193 E CA 0.905 57.416 56.400 0.184 0.000 0.801 193 E CB -0.277 29.515 29.700 0.153 0.000 0.746 193 E HN 0.397 nan 8.360 nan 0.000 0.450 194 F N 0.934 120.958 119.950 0.122 0.000 2.065 194 F HA -0.278 4.248 4.527 -0.003 0.000 0.298 194 F C 2.161 178.025 175.800 0.107 0.000 1.112 194 F CA 1.725 59.786 58.000 0.101 0.000 1.212 194 F CB -0.249 38.822 39.000 0.118 0.000 0.975 194 F HN 0.216 nan 8.300 nan 0.000 0.476 195 W N 1.594 122.996 121.300 0.169 0.000 2.332 195 W HA -0.266 4.392 4.660 -0.004 0.000 0.321 195 W C 2.635 179.137 176.519 -0.027 0.000 1.219 195 W CA 2.353 59.722 57.345 0.039 0.000 1.277 195 W CB -1.005 28.477 29.460 0.038 0.000 1.161 195 W HN 0.072 nan 8.180 nan 0.000 0.476 196 R N 0.872 121.552 120.500 0.300 0.000 2.081 196 R HA -0.205 4.134 4.340 -0.003 0.000 0.235 196 R C 2.581 178.848 176.300 -0.055 0.000 1.131 196 R CA 2.089 58.248 56.100 0.099 0.000 0.960 196 R CB -0.622 29.639 30.300 -0.066 0.000 0.856 196 R HN 0.058 nan 8.270 nan 0.000 0.436 197 K N -0.431 119.922 120.400 -0.078 0.000 2.009 197 K HA -0.132 4.186 4.320 -0.003 0.000 0.210 197 K C 1.736 178.231 176.600 -0.174 0.000 1.049 197 K CA 2.122 58.336 56.287 -0.122 0.000 0.929 197 K CB -0.149 32.269 32.500 -0.137 0.000 0.714 197 K HN 0.197 nan 8.250 nan 0.000 0.440 198 T N 1.077 115.455 114.554 -0.293 0.000 2.684 198 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 198 T C 1.982 176.542 174.700 -0.232 0.000 1.036 198 T CA 1.540 63.438 62.100 -0.336 0.000 1.148 198 T CB -0.303 68.271 68.868 -0.490 0.000 0.863 198 T HN 0.011 nan 8.240 nan 0.000 0.436 199 V N 1.665 121.443 119.914 -0.227 0.000 2.233 199 V HA -0.174 3.945 4.120 -0.003 0.000 0.247 199 V C 2.743 178.887 176.094 0.084 0.000 1.050 199 V CA 1.638 63.903 62.300 -0.058 0.000 1.010 199 V CB -0.589 31.247 31.823 0.021 0.000 0.637 199 V HN 0.415 nan 8.190 nan 0.000 0.444 200 E N -0.112 120.150 120.200 0.104 0.000 2.108 200 E HA -0.334 4.014 4.350 -0.003 0.000 0.203 200 E C 2.221 178.838 176.600 0.029 0.000 1.022 200 E CA 2.080 58.544 56.400 0.108 0.000 0.823 200 E CB -0.288 29.448 29.700 0.060 0.000 0.744 200 E HN 0.753 nan 8.360 nan 0.000 0.456 201 E N 0.248 120.432 120.200 -0.027 0.000 2.110 201 E HA -0.141 4.208 4.350 -0.003 0.000 0.193 201 E C 2.097 178.663 176.600 -0.055 0.000 0.988 201 E CA 1.049 57.415 56.400 -0.056 0.000 0.804 201 E CB 0.208 29.854 29.700 -0.091 0.000 0.745 201 E HN 0.038 nan 8.360 nan 0.000 0.458 202 V N 0.378 120.271 119.914 -0.035 0.000 2.626 202 V HA -0.137 3.982 4.120 -0.003 0.000 0.252 202 V C 2.338 178.350 176.094 -0.137 0.000 1.067 202 V CA 1.566 63.853 62.300 -0.021 0.000 1.081 202 V CB -0.708 31.163 31.823 0.081 0.000 0.686 202 V HN 0.457 nan 8.190 nan 0.000 0.468 203 G N 0.407 109.119 108.800 -0.148 0.000 2.442 203 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.219 203 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.219 203 G C 1.682 176.485 174.900 -0.161 0.000 1.141 203 G CA 0.637 45.592 45.100 -0.242 0.000 0.763 203 G HN 0.454 nan 8.290 nan 0.000 0.554 204 R N 0.090 120.528 120.500 -0.103 0.000 2.303 204 R HA -0.015 4.323 4.340 -0.003 0.000 0.225 204 R C 2.525 178.735 176.300 -0.150 0.000 1.114 204 R CA 0.765 56.807 56.100 -0.098 0.000 1.007 204 R CB -0.159 30.096 30.300 -0.075 0.000 0.861 204 R HN 0.362 nan 8.270 nan 0.000 0.471 205 G N -1.285 107.387 108.800 -0.213 0.000 2.838 205 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.210 205 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.210 205 G C -0.104 174.407 174.900 -0.649 0.000 1.153 205 G CA -0.046 44.815 45.100 -0.397 0.000 0.778 205 G HN 0.212 nan 8.290 nan 0.000 0.539 206 Y N 0.169 120.267 120.300 -0.337 0.000 2.662 206 Y HA 0.338 4.886 4.550 -0.003 0.000 0.358 206 Y C -1.964 173.812 175.900 -0.206 0.000 1.041 206 Y CA -2.023 55.889 58.100 -0.313 0.000 1.184 206 Y CB 2.145 40.242 38.460 -0.604 0.000 1.114 206 Y HN 0.006 nan 8.280 nan 0.000 0.650 207 P HA -0.034 nan 4.420 nan 0.000 0.245 207 P C 0.919 178.239 177.300 0.033 0.000 1.212 207 P CA 0.930 64.026 63.100 -0.006 0.000 0.774 207 P CB 0.535 32.218 31.700 -0.028 0.000 0.999 208 D N -0.748 119.690 120.400 0.063 0.000 2.271 208 D HA -0.024 4.614 4.640 -0.003 0.000 0.206 208 D C 0.134 176.505 176.300 0.117 0.000 0.967 208 D CA 0.604 54.655 54.000 0.084 0.000 0.867 208 D CB 0.218 41.077 40.800 0.098 0.000 0.960 208 D HN -0.121 nan 8.370 nan 0.000 0.509 209 V N 1.243 121.253 119.914 0.160 0.000 2.435 209 V HA 0.683 4.802 4.120 -0.003 0.000 0.290 209 V C 0.423 176.608 176.094 0.153 0.000 1.030 209 V CA -1.129 61.279 62.300 0.180 0.000 0.881 209 V CB 1.164 33.157 31.823 0.283 0.000 0.983 209 V HN 0.199 nan 8.190 nan 0.000 0.445 210 A N 4.605 127.495 122.820 0.117 0.000 2.407 210 A HA 0.682 5.001 4.320 -0.003 0.000 0.248 210 A C -0.664 176.909 177.584 -0.019 0.000 1.082 210 A CA -0.070 52.026 52.037 0.097 0.000 0.785 210 A CB 0.434 19.543 19.000 0.182 0.000 1.020 210 A HN 0.945 nan 8.150 nan 0.000 0.489 211 L N 1.143 122.348 121.223 -0.031 0.000 2.406 211 L HA 0.604 4.943 4.340 -0.003 0.000 0.272 211 L C -0.407 176.347 176.870 -0.193 0.000 0.980 211 L CA -0.140 54.603 54.840 -0.160 0.000 0.831 211 L CB 1.699 43.752 42.059 -0.011 0.000 1.253 211 L HN 0.879 nan 8.230 nan 0.000 0.406 212 E N 3.717 123.739 120.200 -0.297 0.000 2.263 212 E HA 0.516 4.865 4.350 -0.003 0.000 0.264 212 E C -1.434 174.921 176.600 -0.408 0.000 0.923 212 E CA -0.668 55.637 56.400 -0.157 0.000 0.802 212 E CB 1.272 31.050 29.700 0.129 0.000 1.228 212 E HN 0.728 nan 8.360 nan 0.000 0.417 213 H N 1.605 120.667 119.070 -0.013 0.000 2.717 213 H HA 0.368 4.923 4.556 -0.002 0.000 0.366 213 H C -0.734 174.496 175.328 -0.165 0.000 1.132 213 H CA -0.892 55.111 56.048 -0.075 0.000 1.180 213 H CB 1.954 31.669 29.762 -0.077 0.000 1.678 213 H HN 0.450 nan 8.280 nan 0.000 0.537 214 Q N 1.724 121.456 119.800 -0.114 0.000 2.379 214 Q HA 0.263 4.601 4.340 -0.003 0.000 0.278 214 Q C -1.111 174.688 176.000 -0.334 0.000 1.068 214 Q CA -0.832 54.844 55.803 -0.212 0.000 0.816 214 Q CB 2.663 31.387 28.738 -0.023 0.000 1.387 214 Q HN 0.510 nan 8.270 nan 0.000 0.413 215 Y N -0.185 120.106 120.300 -0.015 0.000 2.299 215 Y HA 0.103 4.652 4.550 -0.002 0.000 0.326 215 Y C 1.654 177.426 175.900 -0.213 0.000 1.164 215 Y CA -0.357 57.676 58.100 -0.112 0.000 1.234 215 Y CB 0.616 39.021 38.460 -0.092 0.000 1.219 215 Y HN 0.501 nan 8.280 nan 0.000 0.497 216 V N 2.713 122.482 119.914 -0.241 0.000 2.317 216 V HA -0.350 3.768 4.120 -0.003 0.000 0.251 216 V C 1.842 177.766 176.094 -0.283 0.000 1.065 216 V CA 2.811 64.843 62.300 -0.447 0.000 1.049 216 V CB -0.385 30.789 31.823 -1.081 0.000 0.651 216 V HN 1.065 nan 8.190 nan 0.000 0.450 217 D N 0.495 120.774 120.400 -0.202 0.000 2.097 217 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 217 D C 2.104 178.320 176.300 -0.140 0.000 0.989 217 D CA 1.818 55.730 54.000 -0.146 0.000 0.827 217 D CB -0.708 40.024 40.800 -0.113 0.000 0.966 217 D HN 0.547 nan 8.370 nan 0.000 0.456 218 A N 0.470 123.229 122.820 -0.101 0.000 1.933 218 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 218 A C 2.308 179.648 177.584 -0.407 0.000 1.175 218 A CA 2.187 54.090 52.037 -0.224 0.000 0.628 218 A CB -0.685 18.290 19.000 -0.042 0.000 0.814 218 A HN 0.260 nan 8.150 nan 0.000 0.444 219 M N 0.003 119.481 119.600 -0.204 0.000 2.175 219 M HA 0.050 4.528 4.480 -0.003 0.000 0.264 219 M C 2.133 178.330 176.300 -0.172 0.000 1.063 219 M CA 1.435 56.640 55.300 -0.158 0.000 1.119 219 M CB -0.595 31.900 32.600 -0.175 0.000 1.377 219 M HN 0.379 nan 8.290 nan 0.000 0.415 220 A N -0.099 122.621 122.820 -0.167 0.000 1.940 220 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 220 A C 2.124 179.646 177.584 -0.104 0.000 1.176 220 A CA 2.145 54.111 52.037 -0.119 0.000 0.631 220 A CB -0.688 18.248 19.000 -0.108 0.000 0.814 220 A HN 0.612 nan 8.150 nan 0.000 0.446 221 M N -1.417 118.081 119.600 -0.169 0.000 2.077 221 M HA -0.108 4.370 4.480 -0.003 0.000 0.261 221 M C 2.163 178.427 176.300 -0.061 0.000 1.070 221 M CA 1.459 56.670 55.300 -0.147 0.000 1.125 221 M CB -0.745 31.725 32.600 -0.216 0.000 1.339 221 M HN 0.456 nan 8.290 nan 0.000 0.409 222 H N 0.616 119.729 119.070 0.072 0.000 2.387 222 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 222 H C 2.123 177.581 175.328 0.217 0.000 1.099 222 H CA 1.329 57.489 56.048 0.186 0.000 1.315 222 H CB -0.760 29.223 29.762 0.367 0.000 1.380 222 H HN 0.392 nan 8.280 nan 0.000 0.513 223 L N 0.281 121.615 121.223 0.185 0.000 2.362 223 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 223 L C 2.190 179.122 176.870 0.105 0.000 1.134 223 L CA 0.340 55.257 54.840 0.129 0.000 0.807 223 L CB -0.006 42.051 42.059 -0.004 0.000 0.927 223 L HN 0.086 nan 8.230 nan 0.000 0.447 224 V N -0.986 118.975 119.914 0.078 0.000 2.795 224 V HA -0.043 4.075 4.120 -0.003 0.000 0.243 224 V C 2.323 178.457 176.094 0.067 0.000 1.069 224 V CA 0.933 63.267 62.300 0.056 0.000 1.089 224 V CB -0.214 31.625 31.823 0.027 0.000 0.756 224 V HN 0.341 nan 8.190 nan 0.000 0.471 225 R N 1.273 121.825 120.500 0.088 0.000 2.127 225 R HA 0.070 4.409 4.340 -0.003 0.000 0.217 225 R C 0.892 177.238 176.300 0.076 0.000 1.074 225 R CA 1.266 57.412 56.100 0.078 0.000 0.991 225 R CB 0.060 30.412 30.300 0.086 0.000 0.895 225 R HN 0.585 nan 8.270 nan 0.000 0.450 226 S N -0.834 114.937 115.700 0.118 0.000 2.606 226 S HA 0.227 4.695 4.470 -0.003 0.000 0.156 226 S C -2.224 172.422 174.600 0.076 0.000 1.308 226 S CA -1.034 57.194 58.200 0.047 0.000 1.228 226 S CB 1.295 64.475 63.200 -0.034 0.000 1.568 226 S HN -0.094 nan 8.310 nan 0.000 0.397 227 P HA -0.003 nan 4.420 nan 0.000 0.220 227 P C 1.557 178.928 177.300 0.118 0.000 1.148 227 P CA 1.322 64.573 63.100 0.252 0.000 0.803 227 P CB -0.100 31.697 31.700 0.161 0.000 0.782 228 A N 1.179 123.988 122.820 -0.017 0.000 2.178 228 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 228 A C 2.174 179.653 177.584 -0.175 0.000 1.157 228 A CA 1.155 53.148 52.037 -0.072 0.000 0.689 228 A CB -1.129 17.832 19.000 -0.065 0.000 0.787 228 A HN 0.358 nan 8.150 nan 0.000 0.465 229 R N -2.054 118.218 120.500 -0.379 0.000 2.317 229 R HA 0.277 4.615 4.340 -0.003 0.000 0.208 229 R C -0.781 175.147 176.300 -0.619 0.000 0.914 229 R CA -0.263 55.521 56.100 -0.526 0.000 1.060 229 R CB -0.230 29.697 30.300 -0.621 0.000 1.015 229 R HN 0.257 nan 8.270 nan 0.000 0.498 230 F N 0.546 120.458 119.950 -0.064 0.000 2.399 230 F HA 0.282 4.807 4.527 -0.003 0.000 0.334 230 F C 0.957 176.760 175.800 0.006 0.000 1.097 230 F CA -1.241 56.747 58.000 -0.019 0.000 1.076 230 F CB 1.546 40.552 39.000 0.009 0.000 1.162 230 F HN -0.112 nan 8.300 nan 0.000 0.495 231 D N 0.710 121.271 120.400 0.269 0.000 3.012 231 D HA 0.158 4.796 4.640 -0.003 0.000 0.284 231 D C -0.717 175.664 176.300 0.134 0.000 1.259 231 D CA 0.899 54.995 54.000 0.161 0.000 1.036 231 D CB 0.465 41.358 40.800 0.155 0.000 1.167 231 D HN 0.125 nan 8.370 nan 0.000 0.429 232 V N 1.538 121.525 119.914 0.123 0.000 2.531 232 V HA 0.504 4.622 4.120 -0.003 0.000 0.301 232 V C -0.648 175.420 176.094 -0.043 0.000 1.034 232 V CA -0.850 61.456 62.300 0.009 0.000 0.865 232 V CB 2.074 33.864 31.823 -0.055 0.000 0.995 232 V HN 0.053 nan 8.190 nan 0.000 0.424 233 V N 5.344 125.219 119.914 -0.065 0.000 2.448 233 V HA 0.622 4.740 4.120 -0.003 0.000 0.295 233 V C -0.364 175.677 176.094 -0.088 0.000 1.025 233 V CA -0.692 61.547 62.300 -0.103 0.000 0.859 233 V CB 1.917 33.658 31.823 -0.136 0.000 0.988 233 V HN 0.582 nan 8.190 nan 0.000 0.431 234 V N 4.261 124.132 119.914 -0.073 0.000 2.735 234 V HA 0.924 5.043 4.120 -0.003 0.000 0.310 234 V C -0.316 175.827 176.094 0.083 0.000 1.061 234 V CA 0.290 62.600 62.300 0.017 0.000 0.913 234 V CB 2.397 34.228 31.823 0.013 0.000 1.005 234 V HN 1.103 nan 8.190 nan 0.000 0.428 235 T N 3.040 117.641 114.554 0.078 0.000 2.700 235 T HA 0.562 4.911 4.350 -0.003 0.000 0.307 235 T C 0.086 174.601 174.700 -0.308 0.000 1.580 235 T CA 0.192 62.132 62.100 -0.265 0.000 0.992 235 T CB 1.121 69.866 68.868 -0.205 0.000 1.577 235 T HN 1.218 nan 8.240 nan 0.000 0.496 236 G N 1.301 109.626 108.800 -0.792 0.000 2.583 236 G HA2 0.199 4.157 3.960 -0.003 0.000 0.275 236 G HA3 0.199 4.157 3.960 -0.003 0.000 0.275 236 G C 0.975 175.798 174.900 -0.128 0.000 1.342 236 G CA 0.028 44.874 45.100 -0.423 0.000 1.030 236 G HN 0.684 nan 8.290 nan 0.000 0.520 237 N N -0.782 117.911 118.700 -0.011 0.000 2.047 237 N HA -0.112 4.626 4.740 -0.003 0.000 0.193 237 N C 2.362 177.687 175.510 -0.308 0.000 1.055 237 N CA 1.345 54.334 53.050 -0.102 0.000 0.847 237 N CB -0.425 37.997 38.487 -0.108 0.000 1.038 237 N HN 0.483 nan 8.380 nan 0.000 0.427 238 I N 0.145 120.338 120.570 -0.629 0.000 2.163 238 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 238 I C 1.595 177.679 176.117 -0.056 0.000 1.085 238 I CA 1.374 62.394 61.300 -0.466 0.000 1.347 238 I CB -0.175 37.532 38.000 -0.489 0.000 1.044 238 I HN -0.000 nan 8.210 nan 0.000 0.408 239 F N 1.045 120.903 119.950 -0.153 0.000 2.216 239 F HA -0.043 4.482 4.527 -0.004 0.000 0.300 239 F C 2.524 178.257 175.800 -0.112 0.000 1.085 239 F CA 0.927 58.846 58.000 -0.136 0.000 1.326 239 F CB -1.935 36.945 39.000 -0.199 0.000 1.027 239 F HN 0.131 nan 8.300 nan 0.000 0.497 240 G N -0.759 108.078 108.800 0.062 0.000 2.403 240 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.216 240 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.216 240 G C 1.491 176.423 174.900 0.054 0.000 1.154 240 G CA 0.852 45.972 45.100 0.035 0.000 0.784 240 G HN 0.284 nan 8.290 nan 0.000 0.538 241 D N 1.123 121.571 120.400 0.080 0.000 2.092 241 D HA -0.113 4.525 4.640 -0.003 0.000 0.193 241 D C 2.558 178.909 176.300 0.085 0.000 0.994 241 D CA 0.784 54.853 54.000 0.114 0.000 0.828 241 D CB -0.310 40.618 40.800 0.214 0.000 0.963 241 D HN 0.355 nan 8.370 nan 0.000 0.450 242 I N 0.166 120.791 120.570 0.092 0.000 2.163 242 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 242 I C 2.557 178.690 176.117 0.026 0.000 1.085 242 I CA 0.773 62.111 61.300 0.064 0.000 1.347 242 I CB -0.237 37.811 38.000 0.079 0.000 1.044 242 I HN 0.067 nan 8.210 nan 0.000 0.408 243 L N 0.206 121.437 121.223 0.015 0.000 2.156 243 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 243 L C 2.738 179.597 176.870 -0.017 0.000 1.095 243 L CA 1.372 56.198 54.840 -0.024 0.000 0.770 243 L CB -0.563 41.460 42.059 -0.060 0.000 0.914 243 L HN 0.344 nan 8.230 nan 0.000 0.439 244 S N -1.403 114.298 115.700 0.001 0.000 2.414 244 S HA -0.117 4.352 4.470 -0.003 0.000 0.227 244 S C 1.486 176.094 174.600 0.013 0.000 1.022 244 S CA 0.707 58.909 58.200 0.004 0.000 0.958 244 S CB -0.290 62.916 63.200 0.009 0.000 0.797 244 S HN 0.330 nan 8.310 nan 0.000 0.493 245 D N 1.689 122.102 120.400 0.021 0.000 2.144 245 D HA -0.024 4.615 4.640 -0.003 0.000 0.199 245 D C 1.872 178.181 176.300 0.015 0.000 0.984 245 D CA 0.659 54.673 54.000 0.022 0.000 0.834 245 D CB -0.466 40.351 40.800 0.028 0.000 0.955 245 D HN 0.299 nan 8.370 nan 0.000 0.465 246 L N 1.239 122.467 121.223 0.007 0.000 2.017 246 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 246 L C 2.122 178.995 176.870 0.005 0.000 1.073 246 L CA 1.847 56.688 54.840 0.002 0.000 0.745 246 L CB -0.964 41.088 42.059 -0.012 0.000 0.894 246 L HN -0.024 nan 8.230 nan 0.000 0.432 247 A N -1.220 121.600 122.820 0.001 0.000 2.015 247 A HA -0.139 4.180 4.320 -0.003 0.000 0.219 247 A C 2.384 179.978 177.584 0.016 0.000 1.163 247 A CA 1.534 53.575 52.037 0.007 0.000 0.646 247 A CB -0.907 18.091 19.000 -0.003 0.000 0.806 247 A HN 0.669 nan 8.150 nan 0.000 0.448 248 S N 0.142 115.853 115.700 0.018 0.000 2.423 248 S HA -0.106 4.362 4.470 -0.003 0.000 0.231 248 S C 1.617 176.235 174.600 0.031 0.000 1.014 248 S CA 1.303 59.519 58.200 0.027 0.000 0.965 248 S CB -0.997 62.220 63.200 0.029 0.000 0.785 248 S HN 1.014 nan 8.310 nan 0.000 0.495 249 V N -0.509 119.420 119.914 0.026 0.000 3.235 249 V HA 0.266 4.384 4.120 -0.003 0.000 0.259 249 V C 2.040 178.151 176.094 0.028 0.000 1.133 249 V CA 0.395 62.712 62.300 0.027 0.000 1.128 249 V CB -1.078 30.758 31.823 0.022 0.000 0.757 249 V HN 0.456 nan 8.190 nan 0.000 0.469 250 L N 0.310 121.549 121.223 0.027 0.000 2.079 250 L HA -0.025 4.314 4.340 -0.003 0.000 0.210 250 L C -0.120 176.768 176.870 0.030 0.000 1.081 250 L CA 1.559 56.416 54.840 0.028 0.000 0.752 250 L CB -2.005 40.071 42.059 0.029 0.000 0.896 250 L HN 0.384 nan 8.230 nan 0.000 0.433 251 P HA 0.018 nan 4.420 nan 0.000 0.241 251 P C 1.154 178.487 177.300 0.054 0.000 1.191 251 P CA 1.266 64.394 63.100 0.048 0.000 0.771 251 P CB 0.160 31.898 31.700 0.063 0.000 0.929 252 G N -0.169 108.658 108.800 0.044 0.000 2.196 252 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.268 252 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.268 252 G C 0.331 175.254 174.900 0.039 0.000 0.975 252 G CA 0.526 45.649 45.100 0.038 0.000 0.648 252 G HN 0.603 nan 8.290 nan 0.000 0.538 253 S N -0.495 115.235 115.700 0.050 0.000 2.524 253 S HA 0.551 5.019 4.470 -0.003 0.000 0.227 253 S C 1.271 175.904 174.600 0.054 0.000 1.304 253 S CA -0.314 57.912 58.200 0.043 0.000 1.185 253 S CB 0.405 63.627 63.200 0.038 0.000 1.104 253 S HN 0.326 nan 8.310 nan 0.000 0.475 254 L N 4.196 125.448 121.223 0.049 0.000 2.191 254 L HA 0.143 4.482 4.340 -0.003 0.000 0.212 254 L C 2.630 179.552 176.870 0.087 0.000 1.103 254 L CA 2.029 56.907 54.840 0.063 0.000 0.769 254 L CB -0.684 41.408 42.059 0.054 0.000 0.908 254 L HN 0.764 nan 8.230 nan 0.000 0.438 255 G N -1.055 107.782 108.800 0.062 0.000 2.708 255 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.210 255 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.210 255 G C 1.438 176.392 174.900 0.089 0.000 1.141 255 G CA 0.120 45.255 45.100 0.059 0.000 0.788 255 G HN 0.343 nan 8.290 nan 0.000 0.531 256 L N -0.193 121.088 121.223 0.096 0.000 2.567 256 L HA 0.329 4.667 4.340 -0.003 0.000 0.225 256 L C 0.507 177.481 176.870 0.172 0.000 1.119 256 L CA -0.046 54.867 54.840 0.121 0.000 0.871 256 L CB 0.020 42.166 42.059 0.144 0.000 1.036 256 L HN 0.113 nan 8.230 nan 0.000 0.459 257 L N 2.188 123.505 121.223 0.158 0.000 2.305 257 L HA 0.319 4.658 4.340 -0.003 0.000 0.281 257 L C -2.146 174.792 176.870 0.115 0.000 1.085 257 L CA -1.647 53.274 54.840 0.134 0.000 0.813 257 L CB 0.793 42.911 42.059 0.098 0.000 1.157 257 L HN -0.184 nan 8.230 nan 0.000 0.436 258 P HA 0.329 nan 4.420 nan 0.000 0.283 258 P C -1.099 176.246 177.300 0.074 0.000 1.271 258 P CA -0.647 62.514 63.100 0.101 0.000 0.841 258 P CB 2.123 33.905 31.700 0.137 0.000 1.122 259 S N -0.515 115.227 115.700 0.070 0.000 2.533 259 S HA 0.733 5.201 4.470 -0.003 0.000 0.271 259 S C -1.599 173.004 174.600 0.006 0.000 1.143 259 S CA -0.529 57.684 58.200 0.022 0.000 0.891 259 S CB 0.700 63.888 63.200 -0.020 0.000 1.105 259 S HN 0.687 nan 8.310 nan 0.000 0.468 260 A N 2.245 125.016 122.820 -0.082 0.000 2.469 260 A HA 0.910 5.228 4.320 -0.003 0.000 0.299 260 A C -0.929 176.445 177.584 -0.350 0.000 1.098 260 A CA -0.703 51.157 52.037 -0.296 0.000 0.737 260 A CB 1.951 20.801 19.000 -0.249 0.000 1.312 260 A HN 0.804 nan 8.150 nan 0.000 0.414 261 S N 0.656 116.055 115.700 -0.502 0.000 2.779 261 S HA 0.531 5.000 4.470 -0.003 0.000 0.293 261 S C -1.093 173.228 174.600 -0.465 0.000 1.150 261 S CA -0.403 57.559 58.200 -0.397 0.000 1.057 261 S CB 0.665 63.683 63.200 -0.304 0.000 1.021 261 S HN 0.484 nan 8.310 nan 0.000 0.485 262 L N 2.644 123.594 121.223 -0.455 0.000 2.360 262 L HA 0.954 5.293 4.340 -0.003 0.000 0.271 262 L C 0.956 177.395 176.870 -0.718 0.000 1.057 262 L CA 0.443 54.997 54.840 -0.477 0.000 0.803 262 L CB 1.022 42.847 42.059 -0.389 0.000 1.207 262 L HN 0.868 nan 8.230 nan 0.000 0.445 263 G N 1.292 109.744 108.800 -0.580 0.000 2.450 263 G HA2 0.244 4.202 3.960 -0.003 0.000 0.273 263 G HA3 0.244 4.202 3.960 -0.003 0.000 0.273 263 G C 0.081 174.918 174.900 -0.104 0.000 1.221 263 G CA -0.518 44.244 45.100 -0.564 0.000 0.900 263 G HN 0.231 nan 8.290 nan 0.000 0.483 264 R N -0.007 120.538 120.500 0.075 0.000 2.173 264 R HA 0.196 4.535 4.340 -0.003 0.000 0.208 264 R C 1.563 177.873 176.300 0.017 0.000 1.035 264 R CA 0.976 57.130 56.100 0.090 0.000 1.004 264 R CB -0.347 30.025 30.300 0.120 0.000 0.917 264 R HN 0.546 nan 8.270 nan 0.000 0.462 265 G N -0.119 108.671 108.800 -0.017 0.000 2.695 265 G HA2 0.142 4.101 3.960 -0.003 0.000 0.213 265 G HA3 0.142 4.101 3.960 -0.003 0.000 0.213 265 G C -0.667 174.197 174.900 -0.060 0.000 1.406 265 G CA -0.324 44.757 45.100 -0.032 0.000 1.049 265 G HN 0.013 nan 8.290 nan 0.000 0.573 266 T N 3.223 117.740 114.554 -0.061 0.000 2.834 266 T HA 0.351 4.699 4.350 -0.003 0.000 0.298 266 T C -2.001 172.626 174.700 -0.122 0.000 0.966 266 T CA -0.510 61.551 62.100 -0.066 0.000 1.141 266 T CB 1.356 70.200 68.868 -0.040 0.000 0.905 266 T HN 0.298 nan 8.240 nan 0.000 0.535 267 P HA 0.274 nan 4.420 nan 0.000 0.272 267 P C -0.895 176.172 177.300 -0.390 0.000 1.240 267 P CA -0.396 62.521 63.100 -0.305 0.000 0.791 267 P CB 0.689 32.246 31.700 -0.237 0.000 0.978 268 V N 1.821 121.319 119.914 -0.694 0.000 2.588 268 V HA 0.414 4.532 4.120 -0.003 0.000 0.304 268 V C -0.524 175.076 176.094 -0.823 0.000 1.042 268 V CA -0.302 61.675 62.300 -0.539 0.000 0.877 268 V CB 1.205 32.816 31.823 -0.353 0.000 0.996 268 V HN 0.335 nan 8.190 nan 0.000 0.425 269 F N 3.447 123.365 119.950 -0.053 0.000 2.499 269 F HA 0.673 5.198 4.527 -0.002 0.000 0.333 269 F C 0.289 176.065 175.800 -0.040 0.000 1.138 269 F CA -0.484 57.498 58.000 -0.030 0.000 0.945 269 F CB 1.745 40.752 39.000 0.013 0.000 1.181 269 F HN 0.622 nan 8.300 nan 0.000 0.435 270 E N 2.629 122.867 120.200 0.064 0.000 2.408 270 E HA 0.616 4.964 4.350 -0.003 0.000 0.275 270 E C -3.277 173.306 176.600 -0.028 0.000 0.935 270 E CA -2.879 53.521 56.400 -0.001 0.000 0.775 270 E CB 2.499 32.166 29.700 -0.055 0.000 1.277 270 E HN 0.104 nan 8.360 nan 0.000 0.455 271 P HA 0.030 nan 4.420 nan 0.000 0.275 271 P C 0.535 177.690 177.300 -0.243 0.000 1.227 271 P CA -0.358 62.602 63.100 -0.232 0.000 0.781 271 P CB 1.067 32.373 31.700 -0.657 0.000 0.906 272 V N 1.521 121.364 119.914 -0.118 0.000 2.667 272 V HA -0.149 3.970 4.120 -0.003 0.000 0.252 272 V C 1.035 177.097 176.094 -0.052 0.000 1.065 272 V CA 1.359 63.626 62.300 -0.054 0.000 1.083 272 V CB -1.869 29.962 31.823 0.014 0.000 0.692 272 V HN 0.715 nan 8.190 nan 0.000 0.468 273 H N -0.019 119.071 119.070 0.034 0.000 2.790 273 H HA 0.479 5.034 4.556 -0.003 0.000 0.358 273 H C 0.714 176.062 175.328 0.033 0.000 1.103 273 H CA -0.056 56.010 56.048 0.030 0.000 1.426 273 H CB 0.086 29.863 29.762 0.025 0.000 1.424 273 H HN 0.131 nan 8.280 nan 0.000 0.599 274 G N 0.557 109.492 108.800 0.225 0.000 2.647 274 G HA2 0.132 4.091 3.960 -0.003 0.000 0.271 274 G HA3 0.132 4.091 3.960 -0.003 0.000 0.271 274 G C 0.972 176.005 174.900 0.221 0.000 1.300 274 G CA -0.183 45.016 45.100 0.165 0.000 0.997 274 G HN 0.869 nan 8.290 nan 0.000 0.533 275 S N -0.643 115.147 115.700 0.150 0.000 2.371 275 S HA 0.227 4.695 4.470 -0.003 0.000 0.224 275 S C 1.648 176.327 174.600 0.131 0.000 1.029 275 S CA 1.389 59.681 58.200 0.155 0.000 0.978 275 S CB -0.443 62.849 63.200 0.153 0.000 0.833 275 S HN 2.368 nan 8.310 nan 0.000 0.466 276 A N 1.865 124.744 122.820 0.099 0.000 2.429 276 A HA -0.038 4.280 4.320 -0.003 0.000 0.290 276 A C -0.991 176.626 177.584 0.053 0.000 1.439 276 A CA 0.395 52.467 52.037 0.059 0.000 0.731 276 A CB -2.195 16.821 19.000 0.027 0.000 1.138 276 A HN 0.503 nan 8.150 nan 0.000 0.384 277 P HA -0.081 nan 4.420 nan 0.000 0.217 277 P C 1.273 178.587 177.300 0.023 0.000 1.151 277 P CA 1.155 64.284 63.100 0.048 0.000 0.828 277 P CB 0.090 31.812 31.700 0.037 0.000 0.788 278 D N 0.825 121.233 120.400 0.015 0.000 2.347 278 D HA -0.228 4.410 4.640 -0.003 0.000 0.189 278 D C 1.431 177.733 176.300 0.003 0.000 1.020 278 D CA 1.999 56.002 54.000 0.005 0.000 0.875 278 D CB -0.627 40.175 40.800 0.003 0.000 0.928 278 D HN 0.325 nan 8.370 nan 0.000 0.454 279 I N -3.198 117.375 120.570 0.004 0.000 4.018 279 I HA 0.475 4.643 4.170 -0.003 0.000 0.337 279 I C 0.680 176.803 176.117 0.010 0.000 1.327 279 I CA -0.372 60.928 61.300 -0.000 0.000 1.100 279 I CB -0.202 37.789 38.000 -0.015 0.000 1.025 279 I HN 0.020 nan 8.210 nan 0.000 0.396 280 A N 2.330 125.166 122.820 0.026 0.000 2.598 280 A HA 0.401 4.719 4.320 -0.003 0.000 0.239 280 A C 1.208 178.813 177.584 0.037 0.000 1.032 280 A CA 1.072 53.135 52.037 0.043 0.000 0.760 280 A CB -1.167 17.872 19.000 0.065 0.000 0.946 280 A HN 1.105 nan 8.150 nan 0.000 0.512 281 G N 1.824 110.648 108.800 0.040 0.000 2.542 281 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.235 281 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.235 281 G C 0.587 175.501 174.900 0.023 0.000 1.286 281 G CA 0.604 45.724 45.100 0.034 0.000 0.904 281 G HN 1.716 nan 8.290 nan 0.000 0.577 282 K N -1.394 119.017 120.400 0.018 0.000 3.595 282 K HA -0.234 4.084 4.320 -0.003 0.000 0.284 282 K C 1.610 178.216 176.600 0.011 0.000 1.150 282 K CA 2.300 58.594 56.287 0.012 0.000 1.056 282 K CB -1.605 30.898 32.500 0.006 0.000 1.354 282 K HN 2.776 nan 8.250 nan 0.000 0.448 283 G N 1.521 110.330 108.800 0.014 0.000 2.323 283 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.292 283 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.292 283 G C 0.467 175.371 174.900 0.006 0.000 1.040 283 G CA 0.900 46.009 45.100 0.016 0.000 0.942 283 G HN 0.743 nan 8.290 nan 0.000 0.506 284 I N -3.853 116.712 120.570 -0.008 0.000 4.433 284 I HA 0.700 4.868 4.170 -0.003 0.000 0.322 284 I C 1.424 177.507 176.117 -0.058 0.000 1.284 284 I CA 0.276 61.560 61.300 -0.027 0.000 1.269 284 I CB 0.072 38.056 38.000 -0.026 0.000 1.219 284 I HN 0.510 nan 8.210 nan 0.000 0.436 285 A N 3.178 125.964 122.820 -0.057 0.000 2.603 285 A HA -0.098 4.220 4.320 -0.003 0.000 0.235 285 A C 0.236 177.741 177.584 -0.131 0.000 1.035 285 A CA 0.485 52.464 52.037 -0.096 0.000 0.755 285 A CB -0.391 18.567 19.000 -0.069 0.000 0.954 285 A HN 0.603 nan 8.150 nan 0.000 0.511 286 N N 3.486 122.065 118.700 -0.202 0.000 2.402 286 N HA 0.173 4.912 4.740 -0.003 0.000 0.259 286 N C -1.591 173.809 175.510 -0.182 0.000 1.167 286 N CA -2.102 50.783 53.050 -0.275 0.000 0.949 286 N CB 0.808 39.109 38.487 -0.311 0.000 1.212 286 N HN 0.345 nan 8.380 nan 0.000 0.493 287 P HA 0.000 nan 4.420 nan 0.000 0.242 287 P C 0.796 178.154 177.300 0.095 0.000 1.197 287 P CA 0.447 63.574 63.100 0.045 0.000 0.765 287 P CB 0.210 31.979 31.700 0.114 0.000 0.936 288 T N 0.478 115.045 114.554 0.022 0.000 2.684 288 T HA -0.162 4.187 4.350 -0.003 0.000 0.267 288 T C 1.976 176.752 174.700 0.128 0.000 1.036 288 T CA 2.004 64.164 62.100 0.099 0.000 1.148 288 T CB -0.665 68.200 68.868 -0.005 0.000 0.863 288 T HN 0.158 nan 8.240 nan 0.000 0.436 289 A N 1.065 123.975 122.820 0.149 0.000 1.969 289 A HA 0.230 4.548 4.320 -0.003 0.000 0.218 289 A C 2.576 180.250 177.584 0.151 0.000 1.169 289 A CA 1.726 53.874 52.037 0.184 0.000 0.635 289 A CB -0.900 18.269 19.000 0.283 0.000 0.810 289 A HN 0.511 nan 8.150 nan 0.000 0.445 290 A N 0.054 122.970 122.820 0.160 0.000 1.872 290 A HA -0.004 4.315 4.320 -0.003 0.000 0.214 290 A C 2.048 179.687 177.584 0.091 0.000 1.187 290 A CA 1.365 53.472 52.037 0.116 0.000 0.614 290 A CB -0.584 18.488 19.000 0.120 0.000 0.826 290 A HN 0.454 nan 8.150 nan 0.000 0.442 291 I N -0.303 120.327 120.570 0.099 0.000 2.361 291 I HA -0.243 3.925 4.170 -0.003 0.000 0.251 291 I C 2.228 178.390 176.117 0.075 0.000 1.133 291 I CA 0.963 62.309 61.300 0.077 0.000 1.413 291 I CB -0.204 37.852 38.000 0.094 0.000 1.073 291 I HN 0.272 nan 8.210 nan 0.000 0.424 292 L N -0.603 120.685 121.223 0.107 0.000 2.240 292 L HA -0.106 4.233 4.340 -0.003 0.000 0.211 292 L C 2.567 179.504 176.870 0.111 0.000 1.106 292 L CA 0.727 55.641 54.840 0.123 0.000 0.793 292 L CB -0.261 41.903 42.059 0.174 0.000 0.927 292 L HN 0.143 nan 8.230 nan 0.000 0.446 293 S N -0.102 115.664 115.700 0.110 0.000 2.368 293 S HA -0.122 4.346 4.470 -0.003 0.000 0.224 293 S C 2.159 176.792 174.600 0.055 0.000 1.029 293 S CA 1.164 59.445 58.200 0.134 0.000 0.988 293 S CB -0.125 63.156 63.200 0.135 0.000 0.838 293 S HN 0.496 nan 8.310 nan 0.000 0.462 294 A N 1.296 124.124 122.820 0.013 0.000 1.969 294 A HA 0.175 4.493 4.320 -0.003 0.000 0.218 294 A C 2.275 179.801 177.584 -0.096 0.000 1.169 294 A CA 1.579 53.580 52.037 -0.060 0.000 0.635 294 A CB -0.844 18.132 19.000 -0.041 0.000 0.810 294 A HN 0.500 nan 8.150 nan 0.000 0.445 295 A N -0.647 122.155 122.820 -0.031 0.000 1.897 295 A HA -0.019 4.299 4.320 -0.003 0.000 0.215 295 A C 2.205 179.764 177.584 -0.041 0.000 1.181 295 A CA 1.539 53.562 52.037 -0.024 0.000 0.620 295 A CB -0.487 18.531 19.000 0.031 0.000 0.821 295 A HN 0.495 nan 8.150 nan 0.000 0.443 296 M N -1.209 118.398 119.600 0.011 0.000 2.213 296 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 296 M C 2.365 178.550 176.300 -0.192 0.000 1.062 296 M CA 1.688 57.059 55.300 0.118 0.000 1.105 296 M CB -0.352 32.449 32.600 0.335 0.000 1.385 296 M HN 0.654 nan 8.290 nan 0.000 0.417 297 M N 0.915 120.114 119.600 -0.668 0.000 2.126 297 M HA -0.257 4.221 4.480 -0.003 0.000 0.259 297 M C 2.039 178.130 176.300 -0.350 0.000 1.073 297 M CA 1.965 56.536 55.300 -1.216 0.000 1.103 297 M CB -0.316 31.792 32.600 -0.820 0.000 1.284 297 M HN 0.212 nan 8.290 nan 0.000 0.420 298 L N 0.039 121.193 121.223 -0.116 0.000 2.103 298 L HA -0.306 4.033 4.340 -0.003 0.000 0.215 298 L C 2.523 179.394 176.870 0.002 0.000 1.080 298 L CA 2.177 57.033 54.840 0.027 0.000 0.764 298 L CB -0.921 41.106 42.059 -0.054 0.000 0.890 298 L HN 0.550 nan 8.230 nan 0.000 0.435 299 E N -0.913 119.212 120.200 -0.125 0.000 2.021 299 E HA -0.181 4.167 4.350 -0.003 0.000 0.189 299 E C 2.166 178.583 176.600 -0.305 0.000 0.980 299 E CA 0.932 57.184 56.400 -0.247 0.000 0.803 299 E CB 0.051 29.517 29.700 -0.391 0.000 0.766 299 E HN 0.567 nan 8.360 nan 0.000 0.449 300 H N -0.861 118.222 119.070 0.021 0.000 2.482 300 H HA 0.155 4.709 4.556 -0.003 0.000 0.286 300 H C 1.714 177.082 175.328 0.068 0.000 1.017 300 H CA 1.004 57.110 56.048 0.097 0.000 1.322 300 H CB 0.377 30.278 29.762 0.232 0.000 1.426 300 H HN 0.279 nan 8.280 nan 0.000 0.546 301 A N 0.498 123.347 122.820 0.049 0.000 1.901 301 A HA 0.062 4.381 4.320 -0.003 0.000 0.210 301 A C 1.229 178.516 177.584 -0.495 0.000 1.208 301 A CA 0.546 52.445 52.037 -0.229 0.000 0.644 301 A CB -0.279 18.487 19.000 -0.391 0.000 0.863 301 A HN 0.186 nan 8.150 nan 0.000 0.454 302 F N -0.758 119.180 119.950 -0.019 0.000 2.688 302 F HA 0.410 4.935 4.527 -0.002 0.000 0.310 302 F C 1.697 177.482 175.800 -0.025 0.000 1.098 302 F CA 0.086 58.076 58.000 -0.017 0.000 1.228 302 F CB 0.207 39.190 39.000 -0.028 0.000 1.042 302 F HN 0.317 nan 8.300 nan 0.000 0.557 303 G N 1.257 110.104 108.800 0.078 0.000 2.186 303 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.266 303 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.266 303 G C 0.462 175.378 174.900 0.027 0.000 0.982 303 G CA 0.202 45.321 45.100 0.032 0.000 0.670 303 G HN 0.386 nan 8.290 nan 0.000 0.533 304 L N 1.378 122.626 121.223 0.042 0.000 2.416 304 L HA 0.172 4.510 4.340 -0.003 0.000 0.243 304 L C 2.185 179.046 176.870 -0.016 0.000 1.373 304 L CA -0.652 54.196 54.840 0.013 0.000 1.227 304 L CB 0.024 42.087 42.059 0.007 0.000 1.428 304 L HN 0.081 nan 8.230 nan 0.000 0.425 305 V N 0.662 120.562 119.914 -0.023 0.000 2.214 305 V HA -0.342 3.777 4.120 -0.003 0.000 0.247 305 V C 2.411 178.493 176.094 -0.020 0.000 1.051 305 V CA 2.301 64.578 62.300 -0.038 0.000 1.003 305 V CB -0.339 31.466 31.823 -0.030 0.000 0.635 305 V HN 0.793 nan 8.190 nan 0.000 0.447 306 E N -0.490 119.705 120.200 -0.008 0.000 2.169 306 E HA -0.299 4.049 4.350 -0.003 0.000 0.202 306 E C 2.184 178.782 176.600 -0.004 0.000 1.016 306 E CA 1.903 58.302 56.400 -0.002 0.000 0.817 306 E CB -0.167 29.534 29.700 0.001 0.000 0.736 306 E HN 0.546 nan 8.360 nan 0.000 0.462 307 L N -0.255 120.963 121.223 -0.009 0.000 2.044 307 L HA -0.086 4.252 4.340 -0.003 0.000 0.205 307 L C 2.453 179.315 176.870 -0.013 0.000 1.075 307 L CA 1.181 56.014 54.840 -0.012 0.000 0.747 307 L CB -0.320 41.727 42.059 -0.020 0.000 0.903 307 L HN 0.208 nan 8.230 nan 0.000 0.435 308 A N -0.136 122.671 122.820 -0.021 0.000 1.948 308 A HA -0.245 4.073 4.320 -0.003 0.000 0.220 308 A C 2.233 179.822 177.584 0.007 0.000 1.177 308 A CA 1.588 53.614 52.037 -0.018 0.000 0.636 308 A CB -0.532 18.443 19.000 -0.042 0.000 0.815 308 A HN 0.376 nan 8.150 nan 0.000 0.449 309 R N -0.173 120.331 120.500 0.007 0.000 2.092 309 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 309 R C 1.904 178.221 176.300 0.029 0.000 1.119 309 R CA 1.580 57.694 56.100 0.023 0.000 0.970 309 R CB -0.502 29.808 30.300 0.017 0.000 0.864 309 R HN 0.621 nan 8.270 nan 0.000 0.440 310 K N 0.216 120.626 120.400 0.017 0.000 2.155 310 K HA -0.020 4.298 4.320 -0.003 0.000 0.203 310 K C 2.122 178.734 176.600 0.019 0.000 1.052 310 K CA 0.780 57.078 56.287 0.018 0.000 0.948 310 K CB -0.036 32.470 32.500 0.010 0.000 0.728 310 K HN -0.088 nan 8.250 nan 0.000 0.448 311 V N 1.885 121.809 119.914 0.017 0.000 2.223 311 V HA -0.274 3.845 4.120 -0.003 0.000 0.244 311 V C 1.974 178.093 176.094 0.042 0.000 1.045 311 V CA 1.833 64.144 62.300 0.019 0.000 1.000 311 V CB -0.489 31.342 31.823 0.013 0.000 0.635 311 V HN 0.331 nan 8.190 nan 0.000 0.445 312 E N 0.010 120.255 120.200 0.075 0.000 2.068 312 E HA -0.358 3.991 4.350 -0.003 0.000 0.207 312 E C 2.011 178.693 176.600 0.137 0.000 1.032 312 E CA 2.029 58.518 56.400 0.147 0.000 0.839 312 E CB -0.358 29.444 29.700 0.170 0.000 0.758 312 E HN 0.640 nan 8.360 nan 0.000 0.457 313 D N -0.100 120.356 120.400 0.093 0.000 2.116 313 D HA -0.174 4.465 4.640 -0.003 0.000 0.193 313 D C 1.886 178.176 176.300 -0.017 0.000 0.998 313 D CA 1.696 55.730 54.000 0.057 0.000 0.836 313 D CB -0.146 40.677 40.800 0.037 0.000 0.951 313 D HN 0.211 nan 8.370 nan 0.000 0.449 314 A N -0.286 122.525 122.820 -0.015 0.000 1.908 314 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 314 A C 2.511 180.023 177.584 -0.120 0.000 1.181 314 A CA 1.694 53.704 52.037 -0.044 0.000 0.627 314 A CB -0.816 18.179 19.000 -0.008 0.000 0.818 314 A HN 0.222 nan 8.150 nan 0.000 0.445 315 V N -0.221 119.637 119.914 -0.094 0.000 2.358 315 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 315 V C 3.054 178.985 176.094 -0.271 0.000 1.047 315 V CA 1.820 64.030 62.300 -0.150 0.000 1.035 315 V CB -1.319 30.465 31.823 -0.065 0.000 0.658 315 V HN 0.635 nan 8.190 nan 0.000 0.452 316 A N 0.031 122.693 122.820 -0.263 0.000 1.859 316 A HA -0.309 4.010 4.320 -0.003 0.000 0.217 316 A C 2.279 179.734 177.584 -0.215 0.000 1.198 316 A CA 2.378 54.250 52.037 -0.274 0.000 0.629 316 A CB -0.563 18.494 19.000 0.095 0.000 0.830 316 A HN 0.535 nan 8.150 nan 0.000 0.446 317 K N -0.564 119.683 120.400 -0.254 0.000 2.209 317 K HA -0.026 4.293 4.320 -0.003 0.000 0.204 317 K C 2.166 178.520 176.600 -0.410 0.000 1.048 317 K CA 0.939 56.980 56.287 -0.410 0.000 0.940 317 K CB -0.263 31.766 32.500 -0.786 0.000 0.729 317 K HN 0.489 nan 8.250 nan 0.000 0.451 318 A N 1.029 123.639 122.820 -0.351 0.000 1.929 318 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 318 A C 2.018 179.539 177.584 -0.106 0.000 1.176 318 A CA 0.918 52.753 52.037 -0.336 0.000 0.628 318 A CB -0.397 18.181 19.000 -0.703 0.000 0.816 318 A HN 0.139 nan 8.150 nan 0.000 0.444 319 L N -0.864 120.346 121.223 -0.022 0.000 2.083 319 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 319 L C 2.235 179.135 176.870 0.050 0.000 1.083 319 L CA 0.632 55.538 54.840 0.111 0.000 0.752 319 L CB -0.403 41.610 42.059 -0.077 0.000 0.899 319 L HN 0.291 nan 8.230 nan 0.000 0.433 320 L N -0.742 120.468 121.223 -0.021 0.000 2.095 320 L HA -0.101 4.237 4.340 -0.003 0.000 0.204 320 L C 2.456 179.328 176.870 0.004 0.000 1.080 320 L CA 1.476 56.310 54.840 -0.010 0.000 0.759 320 L CB -0.891 41.149 42.059 -0.032 0.000 0.914 320 L HN 0.245 nan 8.230 nan 0.000 0.439 321 E N -0.061 120.131 120.200 -0.013 0.000 2.008 321 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 321 E C 0.157 176.786 176.600 0.049 0.000 0.986 321 E CA 1.484 57.901 56.400 0.028 0.000 0.807 321 E CB 0.186 29.934 29.700 0.081 0.000 0.766 321 E HN 0.411 nan 8.360 nan 0.000 0.450 322 T N 0.998 115.592 114.554 0.066 0.000 3.150 322 T HA 0.402 4.750 4.350 -0.003 0.000 0.383 322 T C -2.694 172.133 174.700 0.212 0.000 1.313 322 T CA -2.061 60.102 62.100 0.105 0.000 1.235 322 T CB 1.333 70.252 68.868 0.084 0.000 1.088 322 T HN -0.040 nan 8.240 nan 0.000 0.556 323 P HA 0.208 nan 4.420 nan 0.000 0.266 323 P C -2.490 174.843 177.300 0.055 0.000 1.195 323 P CA -1.110 62.067 63.100 0.129 0.000 0.768 323 P CB -0.058 31.675 31.700 0.054 0.000 0.838 324 P HA 0.164 nan 4.420 nan 0.000 0.274 324 P C -2.010 175.223 177.300 -0.112 0.000 1.237 324 P CA -1.831 61.148 63.100 -0.201 0.000 0.793 324 P CB -0.426 30.996 31.700 -0.464 0.000 0.977 325 P HA -0.217 nan 4.420 nan 0.000 0.217 325 P C 0.947 178.211 177.300 -0.060 0.000 1.148 325 P CA 1.726 64.790 63.100 -0.059 0.000 0.834 325 P CB -0.256 31.411 31.700 -0.054 0.000 0.783 326 D N -1.359 118.990 120.400 -0.085 0.000 2.310 326 D HA -0.098 4.541 4.640 -0.003 0.000 0.212 326 D C 0.996 177.267 176.300 -0.049 0.000 0.965 326 D CA 0.834 54.794 54.000 -0.068 0.000 0.879 326 D CB -0.805 39.947 40.800 -0.080 0.000 0.921 326 D HN 0.171 nan 8.370 nan 0.000 0.510 327 L N -0.086 121.105 121.223 -0.055 0.000 2.783 327 L HA 0.416 4.755 4.340 -0.003 0.000 0.236 327 L C 1.824 178.685 176.870 -0.014 0.000 1.225 327 L CA 0.300 55.123 54.840 -0.029 0.000 1.026 327 L CB 0.053 42.096 42.059 -0.028 0.000 1.314 327 L HN 0.273 nan 8.230 nan 0.000 0.489 328 G N -1.360 107.431 108.800 -0.016 0.000 2.284 328 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.261 328 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.261 328 G C 0.888 175.785 174.900 -0.004 0.000 0.997 328 G CA 0.190 45.285 45.100 -0.007 0.000 0.621 328 G HN 0.663 nan 8.290 nan 0.000 0.534 329 G N -0.322 108.475 108.800 -0.005 0.000 2.583 329 G HA2 0.520 4.478 3.960 -0.003 0.000 0.275 329 G HA3 0.520 4.478 3.960 -0.003 0.000 0.275 329 G C 0.941 175.843 174.900 0.003 0.000 1.342 329 G CA 1.071 46.175 45.100 0.007 0.000 1.030 329 G HN 1.614 nan 8.290 nan 0.000 0.520 330 S N -1.953 113.756 115.700 0.016 0.000 2.843 330 S HA 0.577 5.046 4.470 -0.003 0.000 0.249 330 S C 0.266 174.881 174.600 0.026 0.000 1.047 330 S CA 0.261 58.469 58.200 0.013 0.000 1.042 330 S CB 0.347 63.555 63.200 0.012 0.000 0.936 330 S HN 1.113 nan 8.310 nan 0.000 0.531 331 A N 0.996 123.841 122.820 0.041 0.000 2.260 331 A HA 0.805 5.124 4.320 -0.003 0.000 0.308 331 A C 0.731 178.342 177.584 0.047 0.000 1.254 331 A CA -0.264 51.819 52.037 0.076 0.000 0.874 331 A CB 0.278 19.379 19.000 0.169 0.000 1.153 331 A HN 0.648 nan 8.150 nan 0.000 0.527 332 G N 1.062 109.890 108.800 0.047 0.000 2.580 332 G HA2 0.400 4.358 3.960 -0.003 0.000 0.278 332 G HA3 0.400 4.358 3.960 -0.003 0.000 0.278 332 G C 0.918 175.858 174.900 0.067 0.000 1.212 332 G CA 0.413 45.530 45.100 0.027 0.000 0.939 332 G HN 0.671 nan 8.290 nan 0.000 0.513 333 T N -0.323 114.256 114.554 0.041 0.000 2.565 333 T HA -0.271 4.077 4.350 -0.003 0.000 0.265 333 T C 1.990 176.755 174.700 0.108 0.000 1.082 333 T CA 1.961 64.104 62.100 0.072 0.000 1.173 333 T CB -0.459 68.434 68.868 0.042 0.000 0.864 333 T HN 0.718 nan 8.240 nan 0.000 0.425 334 E N 1.224 121.468 120.200 0.074 0.000 2.058 334 E HA -0.182 4.167 4.350 -0.003 0.000 0.194 334 E C 2.437 179.082 176.600 0.074 0.000 0.997 334 E CA 1.144 57.583 56.400 0.065 0.000 0.801 334 E CB -0.336 29.390 29.700 0.044 0.000 0.746 334 E HN 0.496 nan 8.360 nan 0.000 0.450 335 A N 0.557 123.427 122.820 0.083 0.000 1.865 335 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 335 A C 2.064 179.720 177.584 0.120 0.000 1.191 335 A CA 1.545 53.633 52.037 0.085 0.000 0.623 335 A CB -1.035 18.014 19.000 0.082 0.000 0.826 335 A HN 0.514 nan 8.150 nan 0.000 0.444 336 F N 1.228 121.178 119.950 -0.001 0.000 2.102 336 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 336 F C 2.556 178.356 175.800 0.001 0.000 1.105 336 F CA 2.266 60.264 58.000 -0.003 0.000 1.239 336 F CB -0.560 38.432 39.000 -0.013 0.000 0.991 336 F HN 0.213 nan 8.300 nan 0.000 0.474 337 T N 0.357 115.005 114.554 0.158 0.000 2.833 337 T HA -0.150 4.199 4.350 -0.003 0.000 0.269 337 T C 2.164 176.840 174.700 -0.040 0.000 1.054 337 T CA 1.122 63.248 62.100 0.044 0.000 1.135 337 T CB -0.696 68.226 68.868 0.090 0.000 0.869 337 T HN 0.360 nan 8.240 nan 0.000 0.466 338 A N 1.294 124.101 122.820 -0.021 0.000 1.898 338 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 338 A C 2.557 180.091 177.584 -0.083 0.000 1.181 338 A CA 1.921 53.936 52.037 -0.038 0.000 0.620 338 A CB -1.226 17.765 19.000 -0.016 0.000 0.819 338 A HN 0.437 nan 8.150 nan 0.000 0.442 339 T N 0.013 114.491 114.554 -0.126 0.000 2.652 339 T HA -0.161 4.188 4.350 -0.003 0.000 0.267 339 T C 1.895 176.498 174.700 -0.161 0.000 1.039 339 T CA 1.844 63.849 62.100 -0.158 0.000 1.153 339 T CB -0.585 68.154 68.868 -0.213 0.000 0.863 339 T HN 0.169 nan 8.240 nan 0.000 0.428 340 V N 1.687 121.422 119.914 -0.299 0.000 2.370 340 V HA -0.194 3.924 4.120 -0.003 0.000 0.252 340 V C 2.470 178.516 176.094 -0.080 0.000 1.068 340 V CA 1.564 63.740 62.300 -0.206 0.000 1.061 340 V CB -0.806 30.887 31.823 -0.216 0.000 0.656 340 V HN 0.445 nan 8.190 nan 0.000 0.455 341 L N -0.788 120.388 121.223 -0.079 0.000 2.027 341 L HA -0.148 4.191 4.340 -0.003 0.000 0.206 341 L C 2.853 179.687 176.870 -0.061 0.000 1.074 341 L CA 1.676 56.484 54.840 -0.053 0.000 0.745 341 L CB -0.596 41.437 42.059 -0.043 0.000 0.898 341 L HN 0.236 nan 8.230 nan 0.000 0.433 342 R N -0.562 119.880 120.500 -0.097 0.000 2.091 342 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 342 R C 1.971 178.155 176.300 -0.193 0.000 1.136 342 R CA 1.620 57.626 56.100 -0.156 0.000 0.959 342 R CB -0.555 29.616 30.300 -0.215 0.000 0.856 342 R HN 0.462 nan 8.270 nan 0.000 0.437 343 H N -0.597 118.427 119.070 -0.078 0.000 2.563 343 H HA -0.004 4.551 4.556 -0.003 0.000 0.272 343 H C 0.297 175.591 175.328 -0.055 0.000 1.005 343 H CA 0.121 56.128 56.048 -0.068 0.000 1.171 343 H CB 0.271 29.980 29.762 -0.087 0.000 1.351 343 H HN -0.049 nan 8.280 nan 0.000 0.602 344 L N 0.893 122.131 121.223 0.025 0.000 3.035 344 L HA 0.429 4.767 4.340 -0.003 0.000 0.232 344 L C -0.126 176.742 176.870 -0.004 0.000 1.341 344 L CA -0.292 54.554 54.840 0.011 0.000 1.177 344 L CB -0.543 41.513 42.059 -0.005 0.000 1.555 344 L HN 0.071 nan 8.230 nan 0.000 0.473 345 A N 0.703 123.521 122.820 -0.003 0.000 2.872 345 A HA 0.878 5.196 4.320 -0.003 0.000 0.305 345 A C -0.352 177.230 177.584 -0.003 0.000 1.171 345 A CA 0.285 52.315 52.037 -0.012 0.000 0.782 345 A CB 0.324 19.306 19.000 -0.029 0.000 1.329 345 A HN 0.604 nan 8.150 nan 0.000 0.432 346 A N 0.000 122.823 122.820 0.006 0.000 2.254 346 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 346 A CA 0.000 nan 52.037 nan 0.000 0.836 346 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486