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 3gqt_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPXX XXXPGSMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDEDGRDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGGNG DATA SEQUENCE ISDEFGVARH LVNLEVVNTY XXXHDIHALI LGRAQTGIQA F 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.656 177.584 0.120 0.000 1.274 4 A CA 0.000 52.089 52.037 0.087 0.000 0.836 4 A CB 0.000 19.038 19.000 0.063 0.000 0.831 5 T N 0.592 115.241 114.554 0.157 0.000 2.875 5 T HA 0.563 4.637 4.350 -0.460 0.000 0.284 5 T C -0.580 174.311 174.700 0.318 0.000 0.995 5 T CA -0.167 62.044 62.100 0.186 0.000 1.060 5 T CB 1.116 70.055 68.868 0.118 0.000 0.967 5 T HN 0.320 nan 8.240 nan 0.000 0.476 6 F N 2.600 122.618 119.950 0.114 0.000 2.427 6 F HA 0.280 4.532 4.527 -0.459 0.000 0.352 6 F C 0.243 176.118 175.800 0.126 0.000 1.100 6 F CA -0.448 57.647 58.000 0.158 0.000 1.191 6 F CB 0.463 39.539 39.000 0.126 0.000 1.128 6 F HN 0.609 nan 8.300 nan 0.000 0.533 7 H N 7.198 125.895 119.070 -0.621 0.000 2.683 7 H HA 0.081 4.360 4.556 -0.461 0.000 0.270 7 H C 0.509 175.273 175.328 -0.939 0.000 1.201 7 H CA -0.921 54.766 56.048 -0.602 0.000 1.277 7 H CB 0.183 29.716 29.762 -0.383 0.000 1.400 7 H HN 0.748 nan 8.280 nan 0.000 0.504 8 W N 3.500 124.375 121.300 -0.709 0.000 2.350 8 W HA -0.137 4.243 4.660 -0.468 0.000 0.289 8 W C 0.284 176.761 176.519 -0.071 0.000 1.215 8 W CA 1.293 58.371 57.345 -0.445 0.000 1.236 8 W CB -0.132 29.313 29.460 -0.026 0.000 1.130 8 W HN 0.520 nan 8.180 nan 0.000 0.541 9 D N -0.071 119.709 120.400 -1.034 0.000 2.355 9 D HA -0.085 4.279 4.640 -0.460 0.000 0.218 9 D C -0.255 175.889 176.300 -0.260 0.000 1.004 9 D CA 0.498 53.910 54.000 -0.980 0.000 0.880 9 D CB -0.401 39.422 40.800 -1.628 0.000 0.911 9 D HN 0.108 nan 8.370 nan 0.000 0.528 10 D N -0.202 120.070 120.400 -0.213 0.000 3.118 10 D HA 0.175 4.539 4.640 -0.460 0.000 0.259 10 D C -2.151 174.079 176.300 -0.117 0.000 1.292 10 D CA -1.510 52.430 54.000 -0.100 0.000 0.784 10 D CB 1.335 42.058 40.800 -0.128 0.000 1.413 10 D HN -0.232 nan 8.370 nan 0.000 0.583 11 P HA -0.063 nan 4.420 nan 0.000 0.216 11 P C 1.231 178.554 177.300 0.039 0.000 1.150 11 P CA 0.913 64.002 63.100 -0.019 0.000 0.843 11 P CB 0.310 32.119 31.700 0.182 0.000 0.787 12 L N -1.387 119.845 121.223 0.014 0.000 2.653 12 L HA 0.181 4.245 4.340 -0.460 0.000 0.231 12 L C 0.318 177.164 176.870 -0.040 0.000 1.153 12 L CA -0.254 54.589 54.840 0.006 0.000 0.933 12 L CB -0.659 41.406 42.059 0.010 0.000 1.175 12 L HN -0.103 nan 8.230 nan 0.000 0.473 13 L N 0.306 121.470 121.223 -0.098 0.000 3.879 13 L HA -0.266 3.799 4.340 -0.460 0.000 0.481 13 L C 1.561 178.383 176.870 -0.080 0.000 1.232 13 L CA -0.199 54.550 54.840 -0.152 0.000 0.736 13 L CB -1.029 40.906 42.059 -0.206 0.000 1.511 13 L HN 0.327 nan 8.230 nan 0.000 0.830 14 L N 0.317 121.512 121.223 -0.046 0.000 2.129 14 L HA -0.207 3.857 4.340 -0.460 0.000 0.212 14 L C 1.930 178.798 176.870 -0.003 0.000 1.087 14 L CA 2.606 57.444 54.840 -0.003 0.000 0.757 14 L CB -0.278 41.796 42.059 0.025 0.000 0.896 14 L HN 0.518 nan 8.230 nan 0.000 0.434 15 D N -0.819 119.559 120.400 -0.037 0.000 2.158 15 D HA -0.259 4.106 4.640 -0.460 0.000 0.197 15 D C 2.014 178.291 176.300 -0.037 0.000 0.995 15 D CA 1.624 55.599 54.000 -0.041 0.000 0.846 15 D CB -0.070 40.686 40.800 -0.074 0.000 0.941 15 D HN 0.628 nan 8.370 nan 0.000 0.456 16 Q N -0.821 118.948 119.800 -0.053 0.000 2.451 16 Q HA 0.006 4.070 4.340 -0.460 0.000 0.206 16 Q C 1.560 177.551 176.000 -0.015 0.000 0.947 16 Q CA 0.349 56.128 55.803 -0.040 0.000 0.937 16 Q CB 0.147 28.851 28.738 -0.057 0.000 1.025 16 Q HN 0.499 nan 8.270 nan 0.000 0.511 17 Q N 0.081 119.880 119.800 -0.002 0.000 2.403 17 Q HA 0.146 4.210 4.340 -0.460 0.000 0.203 17 Q C -0.044 175.976 176.000 0.034 0.000 0.932 17 Q CA 0.151 55.965 55.803 0.019 0.000 0.945 17 Q CB 0.437 29.194 28.738 0.031 0.000 1.045 17 Q HN 0.288 nan 8.270 nan 0.000 0.511 18 L N 0.285 121.523 121.223 0.026 0.000 2.334 18 L HA 0.550 4.615 4.340 -0.460 0.000 0.275 18 L C 0.081 176.959 176.870 0.015 0.000 1.036 18 L CA -1.080 53.778 54.840 0.031 0.000 0.807 18 L CB 1.112 43.188 42.059 0.027 0.000 1.231 18 L HN -0.020 nan 8.230 nan 0.000 0.438 19 A N 1.255 124.084 122.820 0.015 0.000 2.366 19 A HA 0.116 4.160 4.320 -0.460 0.000 0.249 19 A C 0.498 178.080 177.584 -0.004 0.000 1.084 19 A CA -0.149 51.891 52.037 0.005 0.000 0.794 19 A CB 0.124 19.128 19.000 0.006 0.000 1.034 19 A HN 0.911 nan 8.150 nan 0.000 0.491 20 D N -0.051 120.345 120.400 -0.007 0.000 2.144 20 D HA -0.138 4.226 4.640 -0.460 0.000 0.199 20 D C 1.350 177.641 176.300 -0.015 0.000 0.984 20 D CA 1.811 55.804 54.000 -0.011 0.000 0.834 20 D CB 0.049 40.843 40.800 -0.011 0.000 0.955 20 D HN 0.743 nan 8.370 nan 0.000 0.465 21 D N 0.994 121.384 120.400 -0.016 0.000 2.144 21 D HA -0.185 4.179 4.640 -0.460 0.000 0.200 21 D C 1.555 177.840 176.300 -0.026 0.000 0.978 21 D CA 0.957 54.944 54.000 -0.022 0.000 0.833 21 D CB -0.651 40.134 40.800 -0.025 0.000 0.961 21 D HN 0.287 nan 8.370 nan 0.000 0.470 22 E N 0.453 120.639 120.200 -0.023 0.000 2.058 22 E HA -0.169 3.906 4.350 -0.460 0.000 0.194 22 E C 2.337 178.919 176.600 -0.031 0.000 0.997 22 E CA 0.915 57.297 56.400 -0.030 0.000 0.801 22 E CB -0.091 29.598 29.700 -0.018 0.000 0.746 22 E HN 0.192 nan 8.360 nan 0.000 0.450 23 R N 0.397 120.885 120.500 -0.021 0.000 2.083 23 R HA -0.173 3.891 4.340 -0.460 0.000 0.237 23 R C 2.313 178.600 176.300 -0.021 0.000 1.137 23 R CA 1.765 57.852 56.100 -0.021 0.000 0.951 23 R CB -0.100 30.187 30.300 -0.020 0.000 0.851 23 R HN 0.174 nan 8.270 nan 0.000 0.434 24 M N -0.579 119.009 119.600 -0.020 0.000 2.086 24 M HA -0.170 4.034 4.480 -0.460 0.000 0.261 24 M C 2.220 178.512 176.300 -0.014 0.000 1.067 24 M CA 1.400 56.691 55.300 -0.016 0.000 1.116 24 M CB -0.110 32.479 32.600 -0.017 0.000 1.348 24 M HN 0.015 nan 8.290 nan 0.000 0.407 25 V N 0.329 120.229 119.914 -0.024 0.000 2.287 25 V HA -0.314 3.530 4.120 -0.460 0.000 0.248 25 V C 2.457 178.542 176.094 -0.016 0.000 1.053 25 V CA 2.084 64.368 62.300 -0.027 0.000 1.027 25 V CB -0.903 30.894 31.823 -0.044 0.000 0.646 25 V HN 0.484 nan 8.190 nan 0.000 0.447 26 R N 0.036 120.524 120.500 -0.021 0.000 2.073 26 R HA -0.199 3.865 4.340 -0.460 0.000 0.234 26 R C 2.078 178.401 176.300 0.039 0.000 1.134 26 R CA 2.211 58.309 56.100 -0.004 0.000 0.952 26 R CB -0.463 29.826 30.300 -0.019 0.000 0.850 26 R HN 0.518 nan 8.270 nan 0.000 0.433 27 D N 0.288 120.700 120.400 0.021 0.000 2.144 27 D HA -0.129 4.236 4.640 -0.460 0.000 0.199 27 D C 1.730 178.083 176.300 0.087 0.000 0.984 27 D CA 1.464 55.489 54.000 0.042 0.000 0.834 27 D CB -0.259 40.544 40.800 0.005 0.000 0.955 27 D HN 0.394 nan 8.370 nan 0.000 0.465 28 A N 1.104 123.956 122.820 0.055 0.000 1.902 28 A HA -0.035 4.009 4.320 -0.460 0.000 0.217 28 A C 2.333 179.973 177.584 0.092 0.000 1.181 28 A CA 2.168 54.240 52.037 0.058 0.000 0.623 28 A CB -0.701 18.310 19.000 0.019 0.000 0.818 28 A HN 0.234 nan 8.150 nan 0.000 0.443 29 A N -0.966 121.904 122.820 0.084 0.000 1.902 29 A HA -0.185 3.859 4.320 -0.460 0.000 0.217 29 A C 2.014 179.684 177.584 0.144 0.000 1.181 29 A CA 2.116 54.220 52.037 0.112 0.000 0.623 29 A CB -0.907 18.135 19.000 0.070 0.000 0.818 29 A HN 0.777 nan 8.150 nan 0.000 0.443 30 H N -0.164 118.934 119.070 0.047 0.000 2.321 30 H HA 0.011 4.291 4.556 -0.459 0.000 0.300 30 H C 2.203 177.546 175.328 0.025 0.000 1.087 30 H CA 2.064 58.131 56.048 0.031 0.000 1.319 30 H CB -0.206 29.566 29.762 0.016 0.000 1.379 30 H HN 0.400 nan 8.280 nan 0.000 0.501 31 A N -0.210 122.690 122.820 0.134 0.000 1.902 31 A HA -0.221 3.823 4.320 -0.460 0.000 0.217 31 A C 2.346 179.936 177.584 0.010 0.000 1.181 31 A CA 1.667 53.743 52.037 0.066 0.000 0.623 31 A CB -1.363 17.694 19.000 0.094 0.000 0.818 31 A HN 0.729 nan 8.150 nan 0.000 0.443 32 Y N 0.445 120.713 120.300 -0.053 0.000 2.163 32 Y HA -0.054 4.222 4.550 -0.457 0.000 0.288 32 Y C 2.640 178.470 175.900 -0.116 0.000 1.136 32 Y CA 1.471 59.525 58.100 -0.076 0.000 1.147 32 Y CB -0.450 37.970 38.460 -0.067 0.000 0.987 32 Y HN 0.315 nan 8.280 nan 0.000 0.509 33 A N 0.373 123.041 122.820 -0.253 0.000 1.865 33 A HA -0.238 3.806 4.320 -0.460 0.000 0.217 33 A C 2.070 179.432 177.584 -0.369 0.000 1.191 33 A CA 1.995 53.823 52.037 -0.347 0.000 0.623 33 A CB -0.715 18.201 19.000 -0.140 0.000 0.826 33 A HN 0.569 nan 8.150 nan 0.000 0.444 34 Q N -0.794 118.802 119.800 -0.341 0.000 2.172 34 Q HA -0.051 4.013 4.340 -0.460 0.000 0.200 34 Q C 2.162 178.030 176.000 -0.220 0.000 0.964 34 Q CA 1.475 57.108 55.803 -0.284 0.000 0.855 34 Q CB -0.791 27.732 28.738 -0.358 0.000 0.918 34 Q HN 0.658 nan 8.270 nan 0.000 0.444 35 G N 0.488 109.149 108.800 -0.232 0.000 2.426 35 G HA2 -0.134 3.551 3.960 -0.460 0.000 0.214 35 G HA3 -0.134 3.551 3.960 -0.460 0.000 0.214 35 G C 1.551 176.319 174.900 -0.219 0.000 1.156 35 G CA 0.289 45.286 45.100 -0.171 0.000 0.802 35 G HN 0.118 nan 8.290 nan 0.000 0.534 36 K N -0.483 119.678 120.400 -0.399 0.000 2.424 36 K HA 0.379 4.424 4.320 -0.460 0.000 0.198 36 K C 2.270 178.600 176.600 -0.451 0.000 1.190 36 K CA 0.004 56.036 56.287 -0.424 0.000 0.935 36 K CB 0.103 32.271 32.500 -0.553 0.000 1.087 36 K HN 0.277 nan 8.250 nan 0.000 0.524 37 L N 0.517 121.399 121.223 -0.567 0.000 2.168 37 L HA 0.129 4.194 4.340 -0.460 0.000 0.203 37 L C 2.436 179.185 176.870 -0.201 0.000 1.078 37 L CA 0.815 55.352 54.840 -0.505 0.000 0.780 37 L CB -0.525 41.145 42.059 -0.648 0.000 0.939 37 L HN -0.015 nan 8.230 nan 0.000 0.451 38 A N 1.115 123.838 122.820 -0.161 0.000 1.892 38 A HA -0.157 3.887 4.320 -0.460 0.000 0.218 38 A C -0.037 177.529 177.584 -0.029 0.000 1.188 38 A CA 1.896 53.897 52.037 -0.061 0.000 0.631 38 A CB -1.864 17.091 19.000 -0.075 0.000 0.822 38 A HN 0.287 nan 8.150 nan 0.000 0.447 39 P HA -0.072 nan 4.420 nan 0.000 0.223 39 P C 1.361 178.668 177.300 0.012 0.000 1.151 39 P CA 0.995 64.082 63.100 -0.022 0.000 0.787 39 P CB -0.038 31.639 31.700 -0.039 0.000 0.788 40 R N -1.058 119.453 120.500 0.018 0.000 2.161 40 R HA 0.028 4.093 4.340 -0.460 0.000 0.213 40 R C 2.162 178.554 176.300 0.153 0.000 1.055 40 R CA 0.417 56.567 56.100 0.083 0.000 0.996 40 R CB -0.986 29.366 30.300 0.087 0.000 0.901 40 R HN 0.073 nan 8.270 nan 0.000 0.456 41 V N 0.587 120.603 119.914 0.170 0.000 2.358 41 V HA -0.219 3.625 4.120 -0.460 0.000 0.246 41 V C 1.697 177.861 176.094 0.117 0.000 1.047 41 V CA 2.189 64.611 62.300 0.202 0.000 1.035 41 V CB -0.152 31.787 31.823 0.193 0.000 0.658 41 V HN 0.335 nan 8.190 nan 0.000 0.452 42 T N -0.021 114.576 114.554 0.072 0.000 2.652 42 T HA -0.166 3.908 4.350 -0.460 0.000 0.267 42 T C 1.852 176.600 174.700 0.081 0.000 1.039 42 T CA 1.826 63.957 62.100 0.052 0.000 1.153 42 T CB -0.268 68.617 68.868 0.029 0.000 0.863 42 T HN 0.453 nan 8.240 nan 0.000 0.428 43 E N 1.021 121.273 120.200 0.088 0.000 2.072 43 E HA 0.077 4.151 4.350 -0.460 0.000 0.191 43 E C 2.465 179.139 176.600 0.123 0.000 0.985 43 E CA 1.053 57.515 56.400 0.104 0.000 0.801 43 E CB -0.745 29.043 29.700 0.147 0.000 0.750 43 E HN 0.479 nan 8.360 nan 0.000 0.452 44 A N 0.439 123.345 122.820 0.144 0.000 1.908 44 A HA -0.186 3.858 4.320 -0.460 0.000 0.218 44 A C 2.188 179.827 177.584 0.091 0.000 1.181 44 A CA 1.414 53.536 52.037 0.141 0.000 0.627 44 A CB -0.874 18.239 19.000 0.187 0.000 0.818 44 A HN 0.310 nan 8.150 nan 0.000 0.445 45 F N 0.340 120.266 119.950 -0.040 0.000 2.102 45 F HA -0.148 4.227 4.527 -0.253 0.000 0.298 45 F C 2.433 178.186 175.800 -0.078 0.000 1.105 45 F CA 2.073 60.028 58.000 -0.075 0.000 1.239 45 F CB -0.208 38.727 39.000 -0.108 0.000 0.991 45 F HN 0.197 nan 8.300 nan 0.000 0.474 46 R N -0.782 119.748 120.500 0.050 0.000 2.091 46 R HA -0.186 3.878 4.340 -0.460 0.000 0.238 46 R C 1.536 177.626 176.300 -0.349 0.000 1.136 46 R CA 1.972 57.962 56.100 -0.184 0.000 0.959 46 R CB -0.514 29.586 30.300 -0.334 0.000 0.856 46 R HN 0.394 nan 8.270 nan 0.000 0.437 47 H N -0.250 118.816 119.070 -0.007 0.000 2.652 47 H HA 0.180 4.466 4.556 -0.450 0.000 0.274 47 H C -0.191 175.118 175.328 -0.032 0.000 1.021 47 H CA 0.143 56.178 56.048 -0.021 0.000 1.187 47 H CB 0.573 30.334 29.762 -0.001 0.000 1.505 47 H HN 0.319 nan 8.280 nan 0.000 0.530 48 E N 0.989 121.203 120.200 0.023 0.000 2.389 48 E HA -0.128 3.946 4.350 -0.460 0.000 0.243 48 E C -0.550 176.119 176.600 0.115 0.000 1.154 48 E CA 0.335 56.762 56.400 0.046 0.000 0.723 48 E CB -1.395 28.378 29.700 0.122 0.000 1.261 48 E HN 0.289 nan 8.360 nan 0.000 0.390 49 T N 1.246 115.869 114.554 0.115 0.000 2.902 49 T HA 0.087 4.162 4.350 -0.460 0.000 0.301 49 T C 0.463 175.249 174.700 0.143 0.000 1.012 49 T CA 0.356 62.531 62.100 0.125 0.000 1.151 49 T CB 0.773 69.722 68.868 0.134 0.000 0.946 49 T HN 0.036 nan 8.240 nan 0.000 0.542 50 T N 3.761 118.401 114.554 0.145 0.000 2.771 50 T HA 0.273 4.347 4.350 -0.460 0.000 0.291 50 T C -0.010 174.782 174.700 0.154 0.000 0.954 50 T CA -0.551 61.646 62.100 0.161 0.000 1.045 50 T CB 0.573 69.535 68.868 0.156 0.000 0.917 50 T HN 0.508 nan 8.240 nan 0.000 0.484 51 D N 1.934 122.442 120.400 0.181 0.000 2.405 51 D HA 0.424 4.788 4.640 -0.460 0.000 0.264 51 D C 1.007 177.430 176.300 0.204 0.000 1.240 51 D CA -0.637 53.463 54.000 0.168 0.000 0.893 51 D CB 0.583 41.472 40.800 0.149 0.000 1.198 51 D HN 0.492 nan 8.370 nan 0.000 0.514 52 A N 2.203 125.154 122.820 0.217 0.000 2.032 52 A HA -0.095 3.949 4.320 -0.460 0.000 0.221 52 A C 2.106 179.867 177.584 0.294 0.000 1.165 52 A CA 1.816 54.029 52.037 0.293 0.000 0.645 52 A CB -0.238 18.879 19.000 0.196 0.000 0.807 52 A HN 0.534 nan 8.150 nan 0.000 0.453 53 A N -0.207 122.724 122.820 0.185 0.000 2.131 53 A HA -0.055 3.989 4.320 -0.460 0.000 0.220 53 A C 1.934 179.597 177.584 0.132 0.000 1.158 53 A CA 1.306 53.430 52.037 0.145 0.000 0.665 53 A CB -0.657 18.404 19.000 0.100 0.000 0.795 53 A HN 0.558 nan 8.150 nan 0.000 0.460 54 I N -1.835 118.804 120.570 0.114 0.000 2.286 54 I HA -0.255 3.639 4.170 -0.460 0.000 0.248 54 I C 2.100 178.179 176.117 -0.064 0.000 1.115 54 I CA 1.218 62.521 61.300 0.006 0.000 1.392 54 I CB -0.376 37.565 38.000 -0.098 0.000 1.065 54 I HN 0.333 nan 8.210 nan 0.000 0.418 55 F N 0.859 120.845 119.950 0.061 0.000 2.102 55 F HA -0.181 4.073 4.527 -0.456 0.000 0.298 55 F C 2.720 178.522 175.800 0.003 0.000 1.105 55 F CA 1.451 59.474 58.000 0.038 0.000 1.239 55 F CB -0.492 38.542 39.000 0.058 0.000 0.991 55 F HN -0.123 nan 8.300 nan 0.000 0.474 56 R N 0.266 120.881 120.500 0.192 0.000 2.092 56 R HA -0.147 3.917 4.340 -0.460 0.000 0.231 56 R C 2.032 178.335 176.300 0.006 0.000 1.119 56 R CA 1.520 57.672 56.100 0.087 0.000 0.970 56 R CB -0.453 29.896 30.300 0.082 0.000 0.864 56 R HN 0.422 nan 8.270 nan 0.000 0.440 57 E N 0.332 120.527 120.200 -0.008 0.000 2.051 57 E HA -0.184 3.891 4.350 -0.460 0.000 0.192 57 E C 2.063 178.466 176.600 -0.328 0.000 0.991 57 E CA 1.412 57.758 56.400 -0.089 0.000 0.799 57 E CB -0.065 29.674 29.700 0.064 0.000 0.748 57 E HN 0.285 nan 8.360 nan 0.000 0.449 58 M N 0.132 119.523 119.600 -0.350 0.000 2.132 58 M HA -0.068 4.136 4.480 -0.460 0.000 0.263 58 M C 2.492 178.656 176.300 -0.228 0.000 1.065 58 M CA 1.556 56.604 55.300 -0.420 0.000 1.122 58 M CB -0.395 32.034 32.600 -0.286 0.000 1.365 58 M HN 0.209 nan 8.290 nan 0.000 0.411 59 G N 0.039 108.779 108.800 -0.101 0.000 2.432 59 G HA2 -0.231 3.454 3.960 -0.460 0.000 0.219 59 G HA3 -0.231 3.454 3.960 -0.460 0.000 0.219 59 G C 1.365 176.218 174.900 -0.078 0.000 1.135 59 G CA 0.918 45.987 45.100 -0.051 0.000 0.767 59 G HN 0.604 nan 8.290 nan 0.000 0.550 60 E N 0.822 120.966 120.200 -0.093 0.000 2.216 60 E HA -0.047 4.028 4.350 -0.460 0.000 0.192 60 E C 2.259 178.800 176.600 -0.099 0.000 0.988 60 E CA 0.675 57.026 56.400 -0.081 0.000 0.834 60 E CB -0.199 29.463 29.700 -0.063 0.000 0.772 60 E HN 0.637 nan 8.360 nan 0.000 0.479 61 I N -3.411 117.070 120.570 -0.148 0.000 3.793 61 I HA 0.420 4.314 4.170 -0.460 0.000 0.315 61 I C 1.077 177.124 176.117 -0.116 0.000 1.275 61 I CA 0.398 61.618 61.300 -0.132 0.000 1.214 61 I CB 0.375 38.281 38.000 -0.158 0.000 1.018 61 I HN 0.124 nan 8.210 nan 0.000 0.439 62 G N 2.210 110.942 108.800 -0.112 0.000 2.149 62 G HA2 -0.222 3.462 3.960 -0.460 0.000 0.235 62 G HA3 -0.222 3.462 3.960 -0.460 0.000 0.235 62 G C 0.447 175.289 174.900 -0.098 0.000 1.018 62 G CA 0.302 45.345 45.100 -0.095 0.000 0.728 62 G HN 0.443 nan 8.290 nan 0.000 0.508 63 L N -0.768 120.386 121.223 -0.114 0.000 2.492 63 L HA 0.288 4.353 4.340 -0.460 0.000 0.223 63 L C 1.366 178.202 176.870 -0.057 0.000 1.132 63 L CA 0.466 55.252 54.840 -0.090 0.000 0.850 63 L CB -0.122 41.857 42.059 -0.132 0.000 0.966 63 L HN 0.254 nan 8.230 nan 0.000 0.454 64 L N 0.325 121.514 121.223 -0.057 0.000 2.275 64 L HA 0.413 4.477 4.340 -0.460 0.000 0.288 64 L C 0.939 177.762 176.870 -0.079 0.000 1.046 64 L CA -0.334 54.490 54.840 -0.027 0.000 0.805 64 L CB 1.072 43.153 42.059 0.036 0.000 1.193 64 L HN 0.199 nan 8.230 nan 0.000 0.426 65 G N 3.992 112.718 108.800 -0.124 0.000 2.350 65 G HA2 -0.179 3.505 3.960 -0.460 0.000 0.298 65 G HA3 -0.179 3.505 3.960 -0.460 0.000 0.298 65 G C -1.666 173.068 174.900 -0.276 0.000 1.037 65 G CA -0.451 44.519 45.100 -0.216 0.000 1.074 65 G HN 0.579 nan 8.290 nan 0.000 0.511 66 P HA -0.155 nan 4.420 nan 0.000 0.217 66 P C 2.089 179.200 177.300 -0.316 0.000 1.151 66 P CA 2.274 65.215 63.100 -0.265 0.000 0.849 66 P CB -0.084 31.489 31.700 -0.212 0.000 0.787 67 T N -4.602 109.686 114.554 -0.443 0.000 3.100 67 T HA 0.092 4.167 4.350 -0.460 0.000 0.253 67 T C 0.902 175.326 174.700 -0.460 0.000 1.118 67 T CA -0.085 61.730 62.100 -0.475 0.000 1.058 67 T CB -0.550 67.930 68.868 -0.647 0.000 0.953 67 T HN -0.153 nan 8.240 nan 0.000 0.515 68 I N 3.383 123.690 120.570 -0.439 0.000 2.618 68 I HA 0.278 4.172 4.170 -0.460 0.000 0.284 68 I C -2.287 173.617 176.117 -0.355 0.000 1.146 68 I CA -2.812 58.177 61.300 -0.518 0.000 1.425 68 I CB 0.241 38.016 38.000 -0.376 0.000 1.383 68 I HN 0.022 nan 8.210 nan 0.000 0.562 69 P HA 0.130 nan 4.420 nan 0.000 0.272 69 P C 0.452 177.701 177.300 -0.086 0.000 1.230 69 P CA -0.214 62.793 63.100 -0.155 0.000 0.788 69 P CB 0.713 32.386 31.700 -0.045 0.000 0.949 70 E N 0.273 120.421 120.200 -0.087 0.000 2.204 70 E HA -0.255 3.820 4.350 -0.460 0.000 0.195 70 E C 1.839 178.371 176.600 -0.112 0.000 0.990 70 E CA 0.898 57.247 56.400 -0.086 0.000 0.821 70 E CB -0.236 29.416 29.700 -0.080 0.000 0.750 70 E HN 0.536 nan 8.360 nan 0.000 0.477 71 Q N -0.176 119.530 119.800 -0.156 0.000 2.152 71 Q HA -0.220 3.845 4.340 -0.460 0.000 0.206 71 Q C 0.701 176.415 176.000 -0.477 0.000 0.985 71 Q CA 1.491 57.091 55.803 -0.338 0.000 0.863 71 Q CB -0.017 28.448 28.738 -0.456 0.000 0.904 71 Q HN 0.413 nan 8.270 nan 0.000 0.422 72 Y N -1.506 118.784 120.300 -0.015 0.000 2.524 72 Y HA 0.351 4.625 4.550 -0.460 0.000 0.266 72 Y C 1.236 177.111 175.900 -0.040 0.000 1.180 72 Y CA 0.288 58.384 58.100 -0.007 0.000 1.244 72 Y CB 1.134 39.617 38.460 0.039 0.000 1.125 72 Y HN 0.303 nan 8.280 nan 0.000 0.524 73 G N -0.641 108.170 108.800 0.019 0.000 2.194 73 G HA2 -0.228 3.456 3.960 -0.460 0.000 0.236 73 G HA3 -0.228 3.456 3.960 -0.460 0.000 0.236 73 G C 0.815 175.692 174.900 -0.038 0.000 0.987 73 G CA -0.209 44.882 45.100 -0.015 0.000 0.635 73 G HN 0.715 nan 8.290 nan 0.000 0.520 74 G N 0.307 109.079 108.800 -0.047 0.000 2.634 74 G HA2 0.547 4.232 3.960 -0.460 0.000 0.255 74 G HA3 0.547 4.232 3.960 -0.460 0.000 0.255 74 G C -0.555 174.283 174.900 -0.103 0.000 1.205 74 G CA -0.113 44.928 45.100 -0.098 0.000 0.884 74 G HN 0.174 nan 8.290 nan 0.000 0.549 75 P HA 0.098 nan 4.420 nan 0.000 0.255 75 P C 1.004 178.233 177.300 -0.118 0.000 1.248 75 P CA 0.735 63.771 63.100 -0.106 0.000 0.807 75 P CB 0.464 32.104 31.700 -0.100 0.000 1.150 76 G N 0.813 109.521 108.800 -0.153 0.000 2.323 76 G HA2 -0.252 3.432 3.960 -0.460 0.000 0.292 76 G HA3 -0.252 3.432 3.960 -0.460 0.000 0.292 76 G C -0.114 174.694 174.900 -0.154 0.000 1.040 76 G CA -0.051 44.952 45.100 -0.163 0.000 0.942 76 G HN 0.294 nan 8.290 nan 0.000 0.506 77 L N -0.089 121.030 121.223 -0.173 0.000 2.439 77 L HA 0.540 4.604 4.340 -0.460 0.000 0.259 77 L C 0.919 177.667 176.870 -0.203 0.000 1.129 77 L CA -0.906 53.843 54.840 -0.152 0.000 0.803 77 L CB 0.575 42.558 42.059 -0.127 0.000 1.161 77 L HN 0.426 nan 8.230 nan 0.000 0.462 78 D N -1.277 119.033 120.400 -0.150 0.000 2.451 78 D HA 0.019 4.383 4.640 -0.460 0.000 0.259 78 D C 0.652 176.863 176.300 -0.149 0.000 1.201 78 D CA -0.123 53.776 54.000 -0.167 0.000 1.028 78 D CB 0.373 41.145 40.800 -0.046 0.000 1.095 78 D HN 0.342 nan 8.370 nan 0.000 0.539 79 Y N -0.519 119.781 120.300 -0.000 0.000 2.224 79 Y HA -0.131 4.143 4.550 -0.461 0.000 0.289 79 Y C 2.410 178.405 175.900 0.158 0.000 1.146 79 Y CA 0.918 59.047 58.100 0.048 0.000 1.182 79 Y CB -0.485 37.856 38.460 -0.198 0.000 0.983 79 Y HN 0.179 nan 8.280 nan 0.000 0.524 80 V N -1.152 118.898 119.914 0.228 0.000 2.343 80 V HA -0.307 3.537 4.120 -0.460 0.000 0.247 80 V C 2.272 178.275 176.094 -0.151 0.000 1.051 80 V CA 2.140 64.496 62.300 0.093 0.000 1.036 80 V CB -0.891 31.008 31.823 0.127 0.000 0.654 80 V HN 0.344 nan 8.190 nan 0.000 0.451 81 S N -1.417 114.242 115.700 -0.069 0.000 2.370 81 S HA -0.256 3.938 4.470 -0.460 0.000 0.226 81 S C 1.799 176.344 174.600 -0.091 0.000 1.033 81 S CA 1.977 60.114 58.200 -0.105 0.000 1.011 81 S CB -0.527 62.633 63.200 -0.066 0.000 0.852 81 S HN 0.728 nan 8.310 nan 0.000 0.457 82 Y N 1.976 122.181 120.300 -0.158 0.000 2.128 82 Y HA -0.216 4.059 4.550 -0.457 0.000 0.284 82 Y C 2.532 178.276 175.900 -0.260 0.000 1.154 82 Y CA 1.109 59.139 58.100 -0.116 0.000 1.149 82 Y CB -0.736 37.745 38.460 0.035 0.000 0.976 82 Y HN 0.331 nan 8.280 nan 0.000 0.505 83 G N 0.592 109.016 108.800 -0.626 0.000 2.440 83 G HA2 -0.273 3.411 3.960 -0.460 0.000 0.218 83 G HA3 -0.273 3.411 3.960 -0.460 0.000 0.218 83 G C 1.564 175.704 174.900 -1.266 0.000 1.154 83 G CA 1.245 45.386 45.100 -1.597 0.000 0.767 83 G HN 0.442 nan 8.290 nan 0.000 0.552 84 L N 0.116 120.682 121.223 -1.095 0.000 2.042 84 L HA -0.088 3.976 4.340 -0.460 0.000 0.210 84 L C 2.862 179.595 176.870 -0.229 0.000 1.076 84 L CA 0.810 55.317 54.840 -0.555 0.000 0.749 84 L CB -0.390 41.453 42.059 -0.360 0.000 0.893 84 L HN 0.217 nan 8.230 nan 0.000 0.432 85 I N -0.180 120.281 120.570 -0.181 0.000 2.142 85 I HA -0.306 3.589 4.170 -0.460 0.000 0.240 85 I C 2.851 178.946 176.117 -0.037 0.000 1.078 85 I CA 1.257 62.525 61.300 -0.053 0.000 1.343 85 I CB -0.590 37.419 38.000 0.014 0.000 1.046 85 I HN 0.206 nan 8.210 nan 0.000 0.405 86 A N 0.890 123.645 122.820 -0.108 0.000 1.917 86 A HA -0.296 3.749 4.320 -0.460 0.000 0.219 86 A C 2.436 180.021 177.584 0.001 0.000 1.182 86 A CA 2.256 54.249 52.037 -0.074 0.000 0.633 86 A CB -0.787 18.080 19.000 -0.222 0.000 0.819 86 A HN 0.433 nan 8.150 nan 0.000 0.448 87 R N -0.679 119.833 120.500 0.020 0.000 2.081 87 R HA -0.139 3.925 4.340 -0.460 0.000 0.235 87 R C 1.802 178.153 176.300 0.085 0.000 1.131 87 R CA 1.616 57.777 56.100 0.101 0.000 0.960 87 R CB -0.197 30.235 30.300 0.220 0.000 0.856 87 R HN 0.418 nan 8.270 nan 0.000 0.436 88 E N 0.125 120.370 120.200 0.075 0.000 2.150 88 E HA -0.101 3.974 4.350 -0.460 0.000 0.193 88 E C 2.027 178.672 176.600 0.074 0.000 0.985 88 E CA 1.050 57.507 56.400 0.095 0.000 0.814 88 E CB -0.020 29.747 29.700 0.111 0.000 0.752 88 E HN 0.241 nan 8.360 nan 0.000 0.466 89 V N 0.792 120.754 119.914 0.080 0.000 2.407 89 V HA -0.161 3.684 4.120 -0.460 0.000 0.245 89 V C 2.347 178.518 176.094 0.128 0.000 1.041 89 V CA 1.645 64.006 62.300 0.101 0.000 1.040 89 V CB -0.328 31.564 31.823 0.115 0.000 0.671 89 V HN 0.206 nan 8.190 nan 0.000 0.455 90 E N 0.369 120.633 120.200 0.108 0.000 2.208 90 E HA -0.208 3.866 4.350 -0.460 0.000 0.193 90 E C 2.345 179.024 176.600 0.130 0.000 0.988 90 E CA 0.623 57.093 56.400 0.116 0.000 0.828 90 E CB -0.108 29.638 29.700 0.076 0.000 0.763 90 E HN 0.423 nan 8.360 nan 0.000 0.478 91 R N -0.054 120.501 120.500 0.091 0.000 2.133 91 R HA -0.195 3.870 4.340 -0.460 0.000 0.247 91 R C 1.849 178.243 176.300 0.156 0.000 1.151 91 R CA 1.771 57.914 56.100 0.071 0.000 0.971 91 R CB -0.118 30.219 30.300 0.062 0.000 0.866 91 R HN 0.138 nan 8.270 nan 0.000 0.447 92 V N -0.595 119.410 119.914 0.152 0.000 2.300 92 V HA -0.038 3.807 4.120 -0.460 0.000 0.241 92 V C 0.430 176.635 176.094 0.186 0.000 1.034 92 V CA 1.724 64.121 62.300 0.162 0.000 1.021 92 V CB -0.264 31.635 31.823 0.127 0.000 0.662 92 V HN 0.425 nan 8.190 nan 0.000 0.458 93 D N -2.857 117.663 120.400 0.201 0.000 2.878 93 D HA 0.263 4.627 4.640 -0.460 0.000 0.211 93 D C 0.527 176.869 176.300 0.071 0.000 1.271 93 D CA 0.021 54.052 54.000 0.052 0.000 0.845 93 D CB 1.791 42.502 40.800 -0.149 0.000 1.679 93 D HN -0.067 nan 8.370 nan 0.000 0.536 94 S N 1.382 117.117 115.700 0.057 0.000 2.419 94 S HA -0.064 4.131 4.470 -0.460 0.000 0.235 94 S C 1.952 176.568 174.600 0.027 0.000 1.019 94 S CA 1.106 59.340 58.200 0.057 0.000 0.982 94 S CB -0.110 63.124 63.200 0.057 0.000 0.789 94 S HN 0.647 nan 8.310 nan 0.000 0.490 95 G N 0.049 108.816 108.800 -0.054 0.000 2.408 95 G HA2 -0.155 3.530 3.960 -0.460 0.000 0.217 95 G HA3 -0.155 3.530 3.960 -0.460 0.000 0.217 95 G C 1.093 175.975 174.900 -0.030 0.000 1.150 95 G CA 0.388 45.440 45.100 -0.080 0.000 0.776 95 G HN 0.577 nan 8.290 nan 0.000 0.542 96 Y N 0.013 120.341 120.300 0.048 0.000 2.200 96 Y HA -0.035 4.245 4.550 -0.450 0.000 0.290 96 Y C 3.067 178.975 175.900 0.015 0.000 1.137 96 Y CA 0.889 58.998 58.100 0.015 0.000 1.163 96 Y CB -0.045 38.422 38.460 0.012 0.000 0.988 96 Y HN 0.007 nan 8.280 nan 0.000 0.518 97 R N 0.492 121.102 120.500 0.184 0.000 2.081 97 R HA -0.178 3.887 4.340 -0.460 0.000 0.235 97 R C 2.485 178.850 176.300 0.109 0.000 1.131 97 R CA 1.618 57.791 56.100 0.123 0.000 0.960 97 R CB -0.731 29.623 30.300 0.091 0.000 0.856 97 R HN 0.261 nan 8.270 nan 0.000 0.436 98 S N 0.324 116.085 115.700 0.102 0.000 2.370 98 S HA -0.158 4.036 4.470 -0.460 0.000 0.226 98 S C 2.154 176.839 174.600 0.142 0.000 1.033 98 S CA 1.586 59.849 58.200 0.106 0.000 1.011 98 S CB -0.104 63.151 63.200 0.092 0.000 0.852 98 S HN 0.348 nan 8.310 nan 0.000 0.457 99 M N 0.498 120.188 119.600 0.150 0.000 2.082 99 M HA -0.148 4.056 4.480 -0.460 0.000 0.258 99 M C 2.495 178.921 176.300 0.211 0.000 1.069 99 M CA 2.042 57.463 55.300 0.202 0.000 1.102 99 M CB -0.404 32.179 32.600 -0.028 0.000 1.336 99 M HN 0.443 nan 8.290 nan 0.000 0.404 100 M N 0.194 119.856 119.600 0.104 0.000 2.132 100 M HA -0.144 4.061 4.480 -0.460 0.000 0.263 100 M C 2.243 178.645 176.300 0.170 0.000 1.065 100 M CA 2.251 57.620 55.300 0.116 0.000 1.122 100 M CB -0.301 32.346 32.600 0.079 0.000 1.365 100 M HN 0.354 nan 8.290 nan 0.000 0.411 101 S N -0.417 115.384 115.700 0.168 0.000 2.406 101 S HA -0.057 4.137 4.470 -0.460 0.000 0.228 101 S C 1.827 176.505 174.600 0.130 0.000 1.020 101 S CA 1.071 59.383 58.200 0.186 0.000 0.965 101 S CB -1.110 62.181 63.200 0.153 0.000 0.798 101 S HN 0.364 nan 8.310 nan 0.000 0.488 102 V N 2.164 122.154 119.914 0.128 0.000 2.261 102 V HA -0.223 3.621 4.120 -0.460 0.000 0.246 102 V C 2.980 179.142 176.094 0.112 0.000 1.047 102 V CA 2.335 64.697 62.300 0.104 0.000 1.015 102 V CB -1.038 30.878 31.823 0.154 0.000 0.642 102 V HN 0.497 nan 8.190 nan 0.000 0.446 103 Q N 0.178 120.084 119.800 0.177 0.000 2.061 103 Q HA -0.181 3.884 4.340 -0.460 0.000 0.204 103 Q C 2.298 178.349 176.000 0.085 0.000 0.984 103 Q CA 2.618 58.518 55.803 0.161 0.000 0.846 103 Q CB -0.305 28.602 28.738 0.282 0.000 0.902 103 Q HN 0.662 nan 8.270 nan 0.000 0.421 104 S N -0.769 114.967 115.700 0.060 0.000 2.325 104 S HA -0.026 4.168 4.470 -0.460 0.000 0.214 104 S C 2.041 176.608 174.600 -0.056 0.000 1.031 104 S CA 1.149 59.320 58.200 -0.048 0.000 0.972 104 S CB -0.327 62.791 63.200 -0.137 0.000 0.908 104 S HN 0.347 nan 8.310 nan 0.000 0.453 105 S N 1.127 116.831 115.700 0.008 0.000 2.458 105 S HA 0.279 4.474 4.470 -0.460 0.000 0.223 105 S C 1.562 176.139 174.600 -0.039 0.000 1.019 105 S CA 0.389 58.596 58.200 0.012 0.000 0.937 105 S CB -0.097 63.171 63.200 0.112 0.000 0.788 105 S HN 0.279 nan 8.310 nan 0.000 0.511 106 L N 0.357 121.534 121.223 -0.078 0.000 2.554 106 L HA 0.219 4.283 4.340 -0.460 0.000 0.225 106 L C 1.313 178.262 176.870 0.133 0.000 1.104 106 L CA 0.178 54.880 54.840 -0.229 0.000 0.866 106 L CB 0.105 41.827 42.059 -0.561 0.000 1.047 106 L HN 0.173 nan 8.230 nan 0.000 0.468 107 V N -1.513 118.472 119.914 0.118 0.000 3.134 107 V HA 0.032 3.877 4.120 -0.460 0.000 0.222 107 V C 2.011 178.164 176.094 0.099 0.000 1.247 107 V CA 0.383 62.766 62.300 0.139 0.000 1.281 107 V CB 0.057 31.935 31.823 0.091 0.000 1.169 107 V HN 0.133 nan 8.190 nan 0.000 0.512 108 M N 0.163 119.799 119.600 0.059 0.000 2.117 108 M HA -0.139 4.066 4.480 -0.460 0.000 0.262 108 M C 2.197 178.521 176.300 0.040 0.000 1.065 108 M CA 1.602 56.924 55.300 0.037 0.000 1.114 108 M CB -0.467 32.126 32.600 -0.012 0.000 1.361 108 M HN 0.237 nan 8.290 nan 0.000 0.408 109 V N 1.173 121.102 119.914 0.024 0.000 2.255 109 V HA -0.190 3.655 4.120 -0.460 0.000 0.247 109 V C -0.505 175.598 176.094 0.016 0.000 1.051 109 V CA 2.240 64.556 62.300 0.027 0.000 1.018 109 V CB -1.952 29.874 31.823 0.006 0.000 0.641 109 V HN 0.294 nan 8.190 nan 0.000 0.445 110 P HA -0.135 nan 4.420 nan 0.000 0.217 110 P C 1.820 179.184 177.300 0.106 0.000 1.150 110 P CA 1.643 64.862 63.100 0.198 0.000 0.832 110 P CB -0.053 31.993 31.700 0.576 0.000 0.787 111 I N -1.499 119.128 120.570 0.094 0.000 2.226 111 I HA -0.233 3.661 4.170 -0.460 0.000 0.245 111 I C 2.526 178.644 176.117 0.001 0.000 1.100 111 I CA 1.406 62.738 61.300 0.053 0.000 1.374 111 I CB -0.728 37.306 38.000 0.056 0.000 1.057 111 I HN -0.164 nan 8.210 nan 0.000 0.413 112 F N 1.815 121.665 119.950 -0.168 0.000 2.146 112 F HA -0.154 4.098 4.527 -0.459 0.000 0.298 112 F C 2.470 178.121 175.800 -0.247 0.000 1.096 112 F CA 1.555 59.408 58.000 -0.245 0.000 1.275 112 F CB -0.087 38.778 39.000 -0.224 0.000 1.008 112 F HN -0.025 nan 8.300 nan 0.000 0.480 113 E N -0.606 119.355 120.200 -0.398 0.000 2.170 113 E HA -0.058 4.016 4.350 -0.460 0.000 0.191 113 E C 1.549 177.846 176.600 -0.504 0.000 0.981 113 E CA 0.957 56.962 56.400 -0.658 0.000 0.830 113 E CB -0.256 28.863 29.700 -0.967 0.000 0.775 113 E HN 0.455 nan 8.360 nan 0.000 0.470 114 F N -0.166 119.777 119.950 -0.012 0.000 2.728 114 F HA 0.326 4.577 4.527 -0.460 0.000 0.314 114 F C 1.305 177.158 175.800 0.088 0.000 1.094 114 F CA -0.455 57.583 58.000 0.064 0.000 1.217 114 F CB -0.063 39.014 39.000 0.130 0.000 1.056 114 F HN -0.199 nan 8.300 nan 0.000 0.577 115 G N 0.474 109.348 108.800 0.124 0.000 2.476 115 G HA2 0.403 4.088 3.960 -0.460 0.000 0.286 115 G HA3 0.403 4.088 3.960 -0.460 0.000 0.286 115 G C 0.042 175.007 174.900 0.109 0.000 1.177 115 G CA -0.276 44.888 45.100 0.106 0.000 0.870 115 G HN 0.185 nan 8.290 nan 0.000 0.528 116 S N 0.318 116.103 115.700 0.141 0.000 2.600 116 S HA 0.088 4.282 4.470 -0.460 0.000 0.265 116 S C 0.776 175.417 174.600 0.069 0.000 1.325 116 S CA -0.075 58.210 58.200 0.142 0.000 1.002 116 S CB 1.154 64.434 63.200 0.133 0.000 0.921 116 S HN 0.499 nan 8.310 nan 0.000 0.554 117 D N 1.745 122.185 120.400 0.066 0.000 2.149 117 D HA -0.148 4.216 4.640 -0.460 0.000 0.194 117 D C 2.195 178.558 176.300 0.105 0.000 1.001 117 D CA 2.075 56.126 54.000 0.085 0.000 0.849 117 D CB -0.917 39.935 40.800 0.087 0.000 0.939 117 D HN 0.730 nan 8.370 nan 0.000 0.449 118 A N 0.457 123.334 122.820 0.094 0.000 1.902 118 A HA -0.249 3.795 4.320 -0.460 0.000 0.217 118 A C 2.162 179.808 177.584 0.103 0.000 1.181 118 A CA 1.726 53.816 52.037 0.089 0.000 0.623 118 A CB -0.647 18.402 19.000 0.080 0.000 0.818 118 A HN 0.242 nan 8.150 nan 0.000 0.443 119 Q N -0.326 119.559 119.800 0.142 0.000 2.046 119 Q HA -0.146 3.919 4.340 -0.460 0.000 0.200 119 Q C 2.116 178.259 176.000 0.239 0.000 0.975 119 Q CA 1.711 57.667 55.803 0.256 0.000 0.836 119 Q CB -0.165 28.712 28.738 0.232 0.000 0.896 119 Q HN 0.639 nan 8.270 nan 0.000 0.428 120 K N 0.792 121.245 120.400 0.088 0.000 2.026 120 K HA -0.205 3.840 4.320 -0.460 0.000 0.208 120 K C 2.015 178.669 176.600 0.088 0.000 1.048 120 K CA 1.705 57.951 56.287 -0.068 0.000 0.929 120 K CB -0.139 32.110 32.500 -0.417 0.000 0.713 120 K HN 0.411 nan 8.250 nan 0.000 0.439 121 E N 1.353 121.681 120.200 0.213 0.000 2.152 121 E HA -0.193 3.881 4.350 -0.460 0.000 0.192 121 E C 2.016 178.670 176.600 0.090 0.000 0.983 121 E CA 0.951 57.493 56.400 0.236 0.000 0.818 121 E CB -0.094 29.716 29.700 0.184 0.000 0.758 121 E HN 0.203 nan 8.360 nan 0.000 0.467 122 K N 0.068 120.471 120.400 0.005 0.000 2.062 122 K HA -0.129 3.915 4.320 -0.460 0.000 0.205 122 K C 1.329 177.844 176.600 -0.142 0.000 1.051 122 K CA 1.288 57.471 56.287 -0.174 0.000 0.941 122 K CB -0.002 32.237 32.500 -0.434 0.000 0.719 122 K HN 0.146 nan 8.250 nan 0.000 0.440 123 Y N 0.156 120.584 120.300 0.213 0.000 2.464 123 Y HA 0.132 4.407 4.550 -0.459 0.000 0.288 123 Y C 1.867 177.881 175.900 0.189 0.000 1.133 123 Y CA 0.138 58.416 58.100 0.297 0.000 1.223 123 Y CB -0.041 38.558 38.460 0.232 0.000 1.187 123 Y HN -0.110 nan 8.280 nan 0.000 0.539 124 L N 0.285 121.660 121.223 0.254 0.000 2.012 124 L HA -0.155 3.910 4.340 -0.460 0.000 0.210 124 L C -0.607 176.332 176.870 0.116 0.000 1.073 124 L CA 1.419 56.358 54.840 0.164 0.000 0.748 124 L CB -1.712 40.412 42.059 0.108 0.000 0.891 124 L HN 0.156 nan 8.230 nan 0.000 0.431 125 P HA -0.150 nan 4.420 nan 0.000 0.218 125 P C 1.302 178.563 177.300 -0.065 0.000 1.149 125 P CA 1.389 64.493 63.100 0.008 0.000 0.817 125 P CB 0.074 31.760 31.700 -0.023 0.000 0.785 126 K N -1.121 119.200 120.400 -0.131 0.000 2.243 126 K HA 0.090 4.135 4.320 -0.460 0.000 0.201 126 K C 1.896 178.489 176.600 -0.012 0.000 1.051 126 K CA 0.555 56.693 56.287 -0.248 0.000 0.970 126 K CB -0.364 31.645 32.500 -0.817 0.000 0.755 126 K HN 0.109 nan 8.250 nan 0.000 0.465 127 L N 0.236 121.529 121.223 0.117 0.000 2.109 127 L HA -0.094 3.970 4.340 -0.460 0.000 0.207 127 L C 2.428 179.348 176.870 0.084 0.000 1.086 127 L CA 0.930 55.860 54.840 0.150 0.000 0.760 127 L CB -0.398 41.764 42.059 0.171 0.000 0.910 127 L HN 0.167 nan 8.230 nan 0.000 0.437 128 A N -0.032 122.813 122.820 0.042 0.000 1.969 128 A HA -0.182 3.863 4.320 -0.460 0.000 0.218 128 A C 2.343 179.927 177.584 0.000 0.000 1.169 128 A CA 2.070 54.112 52.037 0.009 0.000 0.635 128 A CB -0.774 18.219 19.000 -0.012 0.000 0.810 128 A HN 0.501 nan 8.150 nan 0.000 0.445 129 T N -4.894 109.655 114.554 -0.008 0.000 3.065 129 T HA 0.390 4.464 4.350 -0.460 0.000 0.252 129 T C 1.490 176.205 174.700 0.024 0.000 1.099 129 T CA 1.102 63.192 62.100 -0.017 0.000 1.063 129 T CB 0.126 68.964 68.868 -0.050 0.000 0.948 129 T HN 1.645 nan 8.240 nan 0.000 0.506 130 G N 1.582 110.424 108.800 0.070 0.000 2.179 130 G HA2 -0.366 3.318 3.960 -0.460 0.000 0.260 130 G HA3 -0.366 3.318 3.960 -0.460 0.000 0.260 130 G C 0.632 175.604 174.900 0.120 0.000 0.977 130 G CA 0.732 45.922 45.100 0.150 0.000 0.641 130 G HN 0.639 nan 8.290 nan 0.000 0.533 131 E N -1.209 119.016 120.200 0.042 0.000 2.097 131 E HA -0.116 3.958 4.350 -0.460 0.000 0.196 131 E C 0.495 177.203 176.600 0.179 0.000 1.000 131 E CA 1.061 57.471 56.400 0.017 0.000 0.804 131 E CB 0.011 29.614 29.700 -0.163 0.000 0.740 131 E HN 0.505 nan 8.360 nan 0.000 0.454 132 W N 0.467 121.770 121.300 0.005 0.000 2.520 132 W HA 0.482 4.865 4.660 -0.461 0.000 0.323 132 W C -0.435 176.016 176.519 -0.113 0.000 1.062 132 W CA -1.155 56.174 57.345 -0.026 0.000 1.215 132 W CB 0.646 30.123 29.460 0.029 0.000 1.340 132 W HN -0.062 nan 8.180 nan 0.000 0.516 133 I N 2.830 123.384 120.570 -0.027 0.000 2.359 133 I HA 0.527 4.421 4.170 -0.460 0.000 0.294 133 I C 0.921 176.854 176.117 -0.307 0.000 0.987 133 I CA -0.418 60.652 61.300 -0.383 0.000 1.225 133 I CB 1.125 38.721 38.000 -0.674 0.000 1.366 133 I HN 0.396 nan 8.210 nan 0.000 0.466 134 G N 4.315 112.959 108.800 -0.260 0.000 2.461 134 G HA2 0.665 4.349 3.960 -0.460 0.000 0.329 134 G HA3 0.665 4.349 3.960 -0.460 0.000 0.329 134 G C -0.885 173.887 174.900 -0.214 0.000 1.170 134 G CA -0.473 44.502 45.100 -0.207 0.000 0.935 134 G HN 0.879 nan 8.290 nan 0.000 0.492 135 C N -1.455 117.717 119.300 -0.213 0.000 3.291 135 C HA 0.843 5.028 4.460 -0.460 0.000 0.316 135 C C -1.201 173.862 174.990 0.121 0.000 1.391 135 C CA -1.508 57.469 59.018 -0.067 0.000 1.394 135 C CB 0.910 28.534 27.740 -0.194 0.000 1.744 135 C HN 0.748 nan 8.230 nan 0.000 0.461 136 F N 1.368 121.351 119.950 0.054 0.000 2.496 136 F HA 0.647 4.899 4.527 -0.459 0.000 0.341 136 F C 0.340 176.260 175.800 0.201 0.000 1.134 136 F CA -0.047 58.049 58.000 0.160 0.000 0.968 136 F CB 1.379 40.501 39.000 0.202 0.000 1.205 136 F HN 1.095 nan 8.300 nan 0.000 0.436 137 G N 6.744 115.503 108.800 -0.067 0.000 2.741 137 G HA2 0.419 4.103 3.960 -0.460 0.000 0.336 137 G HA3 0.419 4.103 3.960 -0.460 0.000 0.336 137 G C -0.436 174.423 174.900 -0.069 0.000 1.022 137 G CA -0.236 44.857 45.100 -0.012 0.000 1.193 137 G HN 0.743 nan 8.290 nan 0.000 0.455 138 L N 2.142 123.320 121.223 -0.074 0.000 2.666 138 L HA 0.400 4.465 4.340 -0.460 0.000 0.184 138 L C 1.328 178.237 176.870 0.065 0.000 1.092 138 L CA 0.756 55.575 54.840 -0.036 0.000 0.857 138 L CB -0.043 41.914 42.059 -0.170 0.000 1.281 138 L HN 0.250 nan 8.230 nan 0.000 0.489 139 T N 2.003 116.632 114.554 0.125 0.000 2.928 139 T HA 0.174 4.248 4.350 -0.460 0.000 0.305 139 T C -0.184 174.587 174.700 0.118 0.000 1.035 139 T CA 0.145 62.331 62.100 0.143 0.000 1.145 139 T CB 0.276 69.271 68.868 0.211 0.000 0.963 139 T HN 0.249 nan 8.240 nan 0.000 0.545 140 E N 2.608 122.869 120.200 0.102 0.000 2.244 140 E HA 0.437 4.511 4.350 -0.460 0.000 0.266 140 E C -2.002 174.647 176.600 0.082 0.000 0.914 140 E CA -1.951 54.493 56.400 0.073 0.000 0.794 140 E CB 1.318 31.048 29.700 0.050 0.000 1.210 140 E HN 0.452 nan 8.360 nan 0.000 0.414 148 G N 0.830 109.624 108.800 -0.009 0.000 2.479 148 G HA2 -0.077 3.607 3.960 -0.460 0.000 0.220 148 G HA3 -0.077 3.607 3.960 -0.460 0.000 0.220 148 G C 0.777 175.677 174.900 0.001 0.000 1.115 148 G CA 1.492 46.587 45.100 -0.010 0.000 0.757 148 G HN 0.510 nan 8.290 nan 0.000 0.560 149 S N 0.328 116.031 115.700 0.006 0.000 2.562 149 S HA 0.397 4.591 4.470 -0.460 0.000 0.246 149 S C 0.519 175.129 174.600 0.018 0.000 1.056 149 S CA -0.598 57.608 58.200 0.011 0.000 1.042 149 S CB -0.131 63.075 63.200 0.009 0.000 0.822 149 S HN 0.578 nan 8.310 nan 0.000 0.465 150 M N -0.727 118.886 119.600 0.022 0.000 2.202 150 M HA 0.513 4.717 4.480 -0.460 0.000 0.316 150 M C 0.219 176.533 176.300 0.024 0.000 1.138 150 M CA -0.182 55.135 55.300 0.029 0.000 1.151 150 M CB 0.795 33.420 32.600 0.041 0.000 1.422 150 M HN -0.067 nan 8.290 nan 0.000 0.471 151 V N 0.287 120.212 119.914 0.020 0.000 3.548 151 V HA 0.081 3.925 4.120 -0.460 0.000 0.279 151 V C 0.461 176.556 176.094 0.001 0.000 1.446 151 V CA 0.409 62.716 62.300 0.010 0.000 1.023 151 V CB 1.099 32.926 31.823 0.008 0.000 0.820 151 V HN 1.060 nan 8.190 nan 0.000 0.438 152 T N 2.518 117.072 114.554 0.000 0.000 2.902 152 T HA 0.281 4.356 4.350 -0.460 0.000 0.301 152 T C -0.028 174.654 174.700 -0.030 0.000 1.012 152 T CA 0.501 62.586 62.100 -0.024 0.000 1.151 152 T CB 0.517 69.368 68.868 -0.028 0.000 0.946 152 T HN 0.364 nan 8.240 nan 0.000 0.542 153 R N 1.691 122.154 120.500 -0.062 0.000 2.628 153 R HA 0.662 4.726 4.340 -0.460 0.000 0.288 153 R C -1.336 174.894 176.300 -0.115 0.000 0.980 153 R CA -0.553 55.516 56.100 -0.052 0.000 0.891 153 R CB 1.203 31.489 30.300 -0.024 0.000 1.188 153 R HN 0.665 nan 8.270 nan 0.000 0.450 154 A N 4.397 127.151 122.820 -0.110 0.000 2.304 154 A HA 0.675 4.719 4.320 -0.460 0.000 0.323 154 A C -0.726 176.883 177.584 0.042 0.000 1.195 154 A CA -0.786 51.167 52.037 -0.141 0.000 0.826 154 A CB 0.772 19.580 19.000 -0.321 0.000 1.184 154 A HN 0.773 nan 8.150 nan 0.000 0.496 155 R N 1.683 122.227 120.500 0.072 0.000 2.445 155 R HA 0.326 4.390 4.340 -0.460 0.000 0.308 155 R C -0.384 176.013 176.300 0.161 0.000 0.961 155 R CA -0.691 55.470 56.100 0.103 0.000 0.862 155 R CB 1.971 32.300 30.300 0.049 0.000 1.144 155 R HN 0.748 nan 8.270 nan 0.000 0.447 156 K N 2.597 123.084 120.400 0.145 0.000 2.401 156 K HA 0.193 4.237 4.320 -0.460 0.000 0.278 156 K C -0.347 176.241 176.600 -0.020 0.000 1.018 156 K CA -0.062 56.236 56.287 0.018 0.000 0.981 156 K CB 0.680 33.192 32.500 0.020 0.000 0.933 156 K HN 0.456 nan 8.250 nan 0.000 0.477 157 V N 1.169 121.041 119.914 -0.070 0.000 3.188 157 V HA 0.508 4.353 4.120 -0.460 0.000 0.305 157 V C -2.789 173.290 176.094 -0.024 0.000 1.232 157 V CA -2.344 59.947 62.300 -0.015 0.000 1.043 157 V CB 1.486 33.335 31.823 0.043 0.000 1.068 157 V HN 0.655 nan 8.190 nan 0.000 0.439 158 P HA 0.260 nan 4.420 nan 0.000 0.256 158 P C 0.971 178.289 177.300 0.029 0.000 1.173 158 P CA 1.951 65.039 63.100 -0.020 0.000 0.768 158 P CB 0.255 31.930 31.700 -0.042 0.000 0.758 159 G N 2.081 110.906 108.800 0.042 0.000 2.195 159 G HA2 -0.028 3.656 3.960 -0.460 0.000 0.246 159 G HA3 -0.028 3.656 3.960 -0.460 0.000 0.246 159 G C 0.458 175.472 174.900 0.190 0.000 0.984 159 G CA 0.247 45.432 45.100 0.142 0.000 0.633 159 G HN 0.982 nan 8.290 nan 0.000 0.525 160 G N -1.311 107.494 108.800 0.007 0.000 2.419 160 G HA2 0.523 4.207 3.960 -0.460 0.000 0.061 160 G HA3 0.523 4.207 3.960 -0.460 0.000 0.061 160 G C -0.973 173.469 174.900 -0.764 0.000 0.907 160 G CA 0.257 45.137 45.100 -0.367 0.000 1.174 160 G HN 0.997 nan 8.290 nan 0.000 0.468 161 Y N -0.165 120.106 120.300 -0.050 0.000 2.562 161 Y HA 0.754 5.028 4.550 -0.459 0.000 0.345 161 Y C 0.033 175.900 175.900 -0.056 0.000 1.045 161 Y CA -0.462 57.621 58.100 -0.030 0.000 1.028 161 Y CB 2.503 40.949 38.460 -0.023 0.000 1.297 161 Y HN 0.602 nan 8.280 nan 0.000 0.463 162 S N 2.225 117.992 115.700 0.113 0.000 2.552 162 S HA 0.714 4.909 4.470 -0.460 0.000 0.314 162 S C -1.724 172.837 174.600 -0.064 0.000 1.099 162 S CA -0.461 57.768 58.200 0.049 0.000 1.070 162 S CB 0.185 63.435 63.200 0.083 0.000 0.998 162 S HN 0.507 nan 8.310 nan 0.000 0.474 163 L N 4.121 125.258 121.223 -0.142 0.000 2.295 163 L HA 0.625 4.689 4.340 -0.460 0.000 0.285 163 L C 0.019 176.803 176.870 -0.143 0.000 1.035 163 L CA 0.195 54.902 54.840 -0.222 0.000 0.806 163 L CB 1.795 43.631 42.059 -0.372 0.000 1.214 163 L HN 0.656 nan 8.230 nan 0.000 0.426 164 S N 1.153 116.781 115.700 -0.120 0.000 2.538 164 S HA 0.966 5.161 4.470 -0.460 0.000 0.288 164 S C -0.160 174.392 174.600 -0.080 0.000 1.108 164 S CA -0.384 57.763 58.200 -0.087 0.000 0.971 164 S CB 2.022 65.187 63.200 -0.058 0.000 1.041 164 S HN 0.994 nan 8.310 nan 0.000 0.483 165 G N 0.914 109.672 108.800 -0.070 0.000 2.337 165 G HA2 0.445 4.129 3.960 -0.460 0.000 0.298 165 G HA3 0.445 4.129 3.960 -0.460 0.000 0.298 165 G C -1.664 173.206 174.900 -0.050 0.000 1.335 165 G CA -0.586 44.482 45.100 -0.053 0.000 0.875 165 G HN 0.678 nan 8.290 nan 0.000 0.579 166 S N -0.207 115.473 115.700 -0.033 0.000 2.571 166 S HA 0.722 4.916 4.470 -0.460 0.000 0.284 166 S C -0.783 173.811 174.600 -0.012 0.000 1.128 166 S CA -0.782 57.400 58.200 -0.030 0.000 0.970 166 S CB 1.559 64.740 63.200 -0.031 0.000 1.039 166 S HN 0.579 nan 8.310 nan 0.000 0.485 167 K N 2.043 122.439 120.400 -0.006 0.000 2.259 167 K HA 0.644 4.688 4.320 -0.460 0.000 0.249 167 K C -0.772 175.832 176.600 0.006 0.000 0.942 167 K CA -0.819 55.482 56.287 0.023 0.000 0.816 167 K CB 1.826 34.353 32.500 0.044 0.000 1.155 167 K HN 0.564 nan 8.250 nan 0.000 0.428 168 M N 0.560 120.180 119.600 0.032 0.000 2.518 168 M HA 0.325 4.529 4.480 -0.460 0.000 0.300 168 M C -1.476 174.876 176.300 0.086 0.000 1.175 168 M CA -0.095 55.170 55.300 -0.057 0.000 0.890 168 M CB 1.102 33.661 32.600 -0.069 0.000 1.710 168 M HN 0.624 nan 8.290 nan 0.000 0.453 169 W N 4.328 125.657 121.300 0.047 0.000 5.721 169 W HA -0.160 4.227 4.660 -0.456 0.000 0.406 169 W C -0.883 175.682 176.519 0.077 0.000 1.576 169 W CA -0.227 57.149 57.345 0.052 0.000 0.977 169 W CB -1.538 27.954 29.460 0.054 0.000 2.771 169 W HN 0.372 nan 8.180 nan 0.000 1.435 170 I N 1.149 121.844 120.570 0.208 0.000 2.306 170 I HA 0.141 4.035 4.170 -0.460 0.000 0.288 170 I C 1.131 177.345 176.117 0.161 0.000 1.036 170 I CA -0.403 61.013 61.300 0.194 0.000 1.221 170 I CB 0.140 38.227 38.000 0.146 0.000 1.385 170 I HN -0.150 nan 8.210 nan 0.000 0.472 171 T N 7.146 121.813 114.554 0.189 0.000 2.902 171 T HA 0.086 4.160 4.350 -0.460 0.000 0.301 171 T C 0.963 175.734 174.700 0.118 0.000 1.012 171 T CA 0.357 62.554 62.100 0.161 0.000 1.151 171 T CB 0.242 69.214 68.868 0.174 0.000 0.946 171 T HN 0.627 nan 8.240 nan 0.000 0.542 172 N N 0.277 119.038 118.700 0.101 0.000 2.941 172 N HA -0.235 4.230 4.740 -0.460 0.000 0.201 172 N C 1.618 177.089 175.510 -0.064 0.000 0.944 172 N CA 1.632 54.704 53.050 0.037 0.000 1.027 172 N CB -1.738 36.742 38.487 -0.012 0.000 0.992 172 N HN 0.715 nan 8.380 nan 0.000 0.585 173 S N 0.291 115.968 115.700 -0.038 0.000 2.374 173 S HA -0.059 4.136 4.470 -0.460 0.000 0.227 173 S C -0.904 173.694 174.600 -0.002 0.000 1.037 173 S CA 1.690 59.852 58.200 -0.063 0.000 1.024 173 S CB -1.065 62.177 63.200 0.070 0.000 0.861 173 S HN 0.275 nan 8.310 nan 0.000 0.456 174 P HA 0.149 nan 4.420 nan 0.000 0.234 174 P C 1.088 178.413 177.300 0.040 0.000 1.167 174 P CA 0.697 63.828 63.100 0.050 0.000 0.763 174 P CB -0.337 31.387 31.700 0.040 0.000 0.835 175 I N -6.403 114.162 120.570 -0.008 0.000 4.081 175 I HA 0.487 4.382 4.170 -0.460 0.000 0.333 175 I C 0.385 176.426 176.117 -0.127 0.000 1.413 175 I CA -0.809 60.475 61.300 -0.027 0.000 1.110 175 I CB 0.202 38.210 38.000 0.012 0.000 1.082 175 I HN -0.300 nan 8.210 nan 0.000 0.402 176 A N 1.319 124.005 122.820 -0.223 0.000 2.363 176 A HA 0.313 4.357 4.320 -0.460 0.000 0.270 176 A C 0.499 177.906 177.584 -0.296 0.000 1.121 176 A CA -0.280 51.496 52.037 -0.435 0.000 0.800 176 A CB 0.349 18.809 19.000 -0.901 0.000 1.052 176 A HN 0.350 nan 8.150 nan 0.000 0.493 177 D N 0.708 120.943 120.400 -0.275 0.000 2.240 177 D HA 0.077 4.441 4.640 -0.460 0.000 0.206 177 D C 0.003 176.155 176.300 -0.247 0.000 0.963 177 D CA 1.249 55.097 54.000 -0.253 0.000 0.863 177 D CB 0.377 40.931 40.800 -0.412 0.000 0.973 177 D HN 0.252 nan 8.370 nan 0.000 0.501 178 V N 1.087 120.816 119.914 -0.308 0.000 2.588 178 V HA 0.347 4.191 4.120 -0.460 0.000 0.304 178 V C -0.957 174.962 176.094 -0.291 0.000 1.042 178 V CA -0.711 61.469 62.300 -0.200 0.000 0.877 178 V CB 1.959 33.682 31.823 -0.167 0.000 0.996 178 V HN -0.109 nan 8.190 nan 0.000 0.425 179 F N 3.150 122.990 119.950 -0.184 0.000 2.445 179 F HA 0.530 4.782 4.527 -0.458 0.000 0.348 179 F C -0.036 175.661 175.800 -0.173 0.000 1.125 179 F CA -0.933 56.986 58.000 -0.135 0.000 0.983 179 F CB 1.991 40.913 39.000 -0.129 0.000 1.198 179 F HN 0.167 nan 8.300 nan 0.000 0.436 180 V N 5.211 125.123 119.914 -0.003 0.000 2.334 180 V HA 0.326 4.170 4.120 -0.460 0.000 0.267 180 V C -0.235 175.690 176.094 -0.282 0.000 1.040 180 V CA -0.554 61.656 62.300 -0.151 0.000 0.866 180 V CB 1.060 32.842 31.823 -0.069 0.000 1.019 180 V HN 0.471 nan 8.190 nan 0.000 0.468 181 V N 4.806 124.518 119.914 -0.338 0.000 2.417 181 V HA 0.465 4.309 4.120 -0.460 0.000 0.291 181 V C -0.724 175.163 176.094 -0.344 0.000 1.024 181 V CA -0.828 61.313 62.300 -0.265 0.000 0.861 181 V CB 1.719 33.470 31.823 -0.120 0.000 0.985 181 V HN 0.875 nan 8.190 nan 0.000 0.436 182 W N 3.401 124.663 121.300 -0.062 0.000 2.390 182 W HA 0.773 5.156 4.660 -0.461 0.000 0.312 182 W C 0.153 176.685 176.519 0.023 0.000 1.123 182 W CA -0.234 57.105 57.345 -0.009 0.000 1.202 182 W CB 1.546 30.945 29.460 -0.103 0.000 1.251 182 W HN 0.708 nan 8.180 nan 0.000 0.511 183 A N 2.791 125.800 122.820 0.314 0.000 2.574 183 A HA 0.621 4.666 4.320 -0.460 0.000 0.297 183 A C -1.059 176.645 177.584 0.200 0.000 1.062 183 A CA -1.262 50.875 52.037 0.166 0.000 0.686 183 A CB 1.229 20.201 19.000 -0.047 0.000 1.285 183 A HN 0.569 nan 8.150 nan 0.000 0.403 184 K N 0.477 120.941 120.400 0.106 0.000 2.322 184 K HA 0.422 4.466 4.320 -0.460 0.000 0.283 184 K C -1.168 175.489 176.600 0.096 0.000 1.042 184 K CA -0.183 56.159 56.287 0.092 0.000 0.958 184 K CB 1.034 33.567 32.500 0.054 0.000 0.984 184 K HN 0.443 nan 8.250 nan 0.000 0.473 185 L N 3.359 124.645 121.223 0.105 0.000 2.377 185 L HA 0.220 4.284 4.340 -0.460 0.000 0.270 185 L C -1.254 175.661 176.870 0.076 0.000 0.991 185 L CA -0.516 54.389 54.840 0.109 0.000 0.851 185 L CB 1.268 43.409 42.059 0.138 0.000 1.218 185 L HN 0.495 nan 8.230 nan 0.000 0.420 186 D N 4.388 124.829 120.400 0.068 0.000 2.339 186 D HA 0.387 4.751 4.640 -0.460 0.000 0.241 186 D C -0.698 175.639 176.300 0.060 0.000 1.183 186 D CA 0.231 54.262 54.000 0.052 0.000 0.859 186 D CB 0.700 41.524 40.800 0.039 0.000 1.067 186 D HN 0.693 nan 8.370 nan 0.000 0.484 187 E N 2.694 122.925 120.200 0.052 0.000 2.390 187 E HA 0.397 4.471 4.350 -0.460 0.000 0.277 187 E C -0.525 176.095 176.600 0.033 0.000 0.939 187 E CA -0.886 55.545 56.400 0.052 0.000 0.769 187 E CB 1.464 31.209 29.700 0.076 0.000 1.251 187 E HN 0.224 nan 8.360 nan 0.000 0.450 188 D N 1.489 121.906 120.400 0.028 0.000 3.528 188 D HA -0.247 4.117 4.640 -0.460 0.000 0.163 188 D C 0.850 177.160 176.300 0.017 0.000 1.069 188 D CA 1.757 55.769 54.000 0.019 0.000 1.082 188 D CB -1.147 39.662 40.800 0.015 0.000 0.538 188 D HN 0.779 nan 8.370 nan 0.000 0.579 189 G N -0.134 108.673 108.800 0.013 0.000 3.284 189 G HA2 0.456 4.140 3.960 -0.460 0.000 0.236 189 G HA3 0.456 4.140 3.960 -0.460 0.000 0.236 189 G C 0.544 175.450 174.900 0.010 0.000 1.158 189 G CA 0.941 46.047 45.100 0.011 0.000 0.774 189 G HN 0.676 nan 8.290 nan 0.000 0.545 190 R N 0.547 121.054 120.500 0.012 0.000 2.476 190 R HA 0.558 4.622 4.340 -0.460 0.000 0.305 190 R C -1.480 174.830 176.300 0.016 0.000 0.965 190 R CA -0.794 55.312 56.100 0.010 0.000 0.867 190 R CB 0.781 31.084 30.300 0.005 0.000 1.176 190 R HN 0.120 nan 8.270 nan 0.000 0.447 191 D N 1.652 122.061 120.400 0.016 0.000 2.347 191 D HA 0.260 4.624 4.640 -0.460 0.000 0.235 191 D C -0.598 175.713 176.300 0.019 0.000 1.149 191 D CA 0.389 54.402 54.000 0.022 0.000 0.850 191 D CB 0.765 41.578 40.800 0.021 0.000 1.061 191 D HN 0.554 nan 8.370 nan 0.000 0.487 192 E N 2.666 122.881 120.200 0.025 0.000 2.340 192 E HA 0.317 4.391 4.350 -0.460 0.000 0.273 192 E C -0.180 176.445 176.600 0.042 0.000 0.891 192 E CA -1.002 55.409 56.400 0.019 0.000 0.757 192 E CB 2.065 31.766 29.700 0.001 0.000 1.231 192 E HN 0.392 nan 8.360 nan 0.000 0.439 193 I N 3.068 123.666 120.570 0.048 0.000 2.668 193 I HA -0.009 3.885 4.170 -0.460 0.000 0.285 193 I C 0.458 176.647 176.117 0.121 0.000 1.168 193 I CA 0.531 61.894 61.300 0.106 0.000 1.424 193 I CB -0.016 38.033 38.000 0.082 0.000 1.377 193 I HN 0.148 nan 8.210 nan 0.000 0.560 194 R N 4.461 125.055 120.500 0.157 0.000 2.888 194 R HA 0.671 4.735 4.340 -0.460 0.000 0.266 194 R C -0.266 175.977 176.300 -0.094 0.000 1.020 194 R CA -1.022 55.054 56.100 -0.040 0.000 0.963 194 R CB 1.694 31.778 30.300 -0.361 0.000 1.197 194 R HN 0.705 nan 8.270 nan 0.000 0.481 195 G N 0.781 109.261 108.800 -0.533 0.000 2.416 195 G HA2 0.674 4.358 3.960 -0.460 0.000 0.329 195 G HA3 0.674 4.358 3.960 -0.460 0.000 0.329 195 G C -1.196 173.106 174.900 -0.997 0.000 1.173 195 G CA -0.331 44.167 45.100 -1.002 0.000 0.929 195 G HN 0.250 nan 8.290 nan 0.000 0.475 196 F N 0.598 120.220 119.950 -0.547 0.000 2.551 196 F HA 0.498 4.749 4.527 -0.460 0.000 0.316 196 F C 0.251 175.837 175.800 -0.357 0.000 1.089 196 F CA -0.907 56.861 58.000 -0.387 0.000 0.915 196 F CB 2.434 41.233 39.000 -0.335 0.000 1.186 196 F HN 0.181 nan 8.300 nan 0.000 0.456 197 I N 4.391 124.878 120.570 -0.139 0.000 2.315 197 I HA 0.364 4.258 4.170 -0.460 0.000 0.291 197 I C -0.890 175.148 176.117 -0.132 0.000 1.006 197 I CA -0.518 60.653 61.300 -0.214 0.000 1.265 197 I CB 0.942 38.695 38.000 -0.412 0.000 1.387 197 I HN 0.331 nan 8.210 nan 0.000 0.475 198 L N 6.371 127.535 121.223 -0.098 0.000 2.322 198 L HA 0.522 4.586 4.340 -0.460 0.000 0.269 198 L C -0.112 176.742 176.870 -0.025 0.000 1.012 198 L CA -0.429 54.351 54.840 -0.101 0.000 0.815 198 L CB 1.467 43.398 42.059 -0.213 0.000 1.295 198 L HN 0.505 nan 8.230 nan 0.000 0.438 199 E N 0.430 120.593 120.200 -0.060 0.000 2.212 199 E HA 0.301 4.375 4.350 -0.460 0.000 0.268 199 E C -1.048 175.522 176.600 -0.049 0.000 0.902 199 E CA -1.093 55.290 56.400 -0.029 0.000 0.779 199 E CB 2.070 31.728 29.700 -0.070 0.000 1.172 199 E HN 0.332 nan 8.360 nan 0.000 0.409 200 K N 0.781 121.226 120.400 0.076 0.000 2.550 200 K HA -0.073 3.972 4.320 -0.460 0.000 0.280 200 K C 0.754 177.336 176.600 -0.031 0.000 0.987 200 K CA 1.545 57.873 56.287 0.068 0.000 1.048 200 K CB 0.017 32.574 32.500 0.095 0.000 0.879 200 K HN 0.765 nan 8.250 nan 0.000 0.491 201 G N 2.783 111.553 108.800 -0.050 0.000 2.308 201 G HA2 -0.313 3.371 3.960 -0.460 0.000 0.221 201 G HA3 -0.313 3.371 3.960 -0.460 0.000 0.221 201 G C 0.382 175.248 174.900 -0.056 0.000 1.032 201 G CA -0.095 44.981 45.100 -0.040 0.000 0.623 201 G HN 0.902 nan 8.290 nan 0.000 0.506 202 C N 3.246 122.497 119.300 -0.082 0.000 2.378 202 C HA 0.468 4.652 4.460 -0.460 0.000 0.395 202 C C 1.566 176.514 174.990 -0.071 0.000 1.476 202 C CA 1.182 60.157 59.018 -0.072 0.000 1.541 202 C CB -1.211 26.456 27.740 -0.120 0.000 2.524 202 C HN 1.425 nan 8.230 nan 0.000 0.595 203 K N 4.306 124.689 120.400 -0.028 0.000 2.448 203 K HA 0.452 4.496 4.320 -0.460 0.000 0.278 203 K C 1.460 178.035 176.600 -0.043 0.000 1.009 203 K CA 0.647 56.917 56.287 -0.028 0.000 0.995 203 K CB -0.231 32.264 32.500 -0.007 0.000 0.917 203 K HN 2.552 nan 8.250 nan 0.000 0.481 204 G N -0.321 108.446 108.800 -0.056 0.000 2.159 204 G HA2 -0.081 3.603 3.960 -0.460 0.000 0.256 204 G HA3 -0.081 3.603 3.960 -0.460 0.000 0.256 204 G C -0.057 174.779 174.900 -0.107 0.000 0.977 204 G CA 0.383 45.443 45.100 -0.067 0.000 0.652 204 G HN 1.586 nan 8.290 nan 0.000 0.531 205 L N 1.742 122.881 121.223 -0.139 0.000 2.333 205 L HA 0.879 4.943 4.340 -0.460 0.000 0.280 205 L C 0.051 176.817 176.870 -0.175 0.000 1.004 205 L CA -0.390 54.323 54.840 -0.211 0.000 0.820 205 L CB 2.051 43.900 42.059 -0.349 0.000 1.247 205 L HN 0.769 nan 8.230 nan 0.000 0.416 206 S N 3.270 118.882 115.700 -0.146 0.000 2.595 206 S HA 0.949 5.143 4.470 -0.460 0.000 0.281 206 S C -0.606 173.965 174.600 -0.050 0.000 1.117 206 S CA -0.246 57.903 58.200 -0.086 0.000 0.873 206 S CB 1.836 65.003 63.200 -0.054 0.000 1.108 206 S HN 1.220 nan 8.310 nan 0.000 0.477 207 A N 1.932 124.760 122.820 0.015 0.000 3.317 207 A HA 0.618 4.662 4.320 -0.460 0.000 0.307 207 A C -2.834 174.773 177.584 0.038 0.000 1.003 207 A CA -1.402 50.678 52.037 0.071 0.000 0.882 207 A CB -0.035 19.096 19.000 0.219 0.000 1.136 207 A HN 0.623 nan 8.150 nan 0.000 0.488 208 P HA 0.285 nan 4.420 nan 0.000 0.268 208 P C 0.312 177.595 177.300 -0.028 0.000 1.205 208 P CA 0.346 63.441 63.100 -0.008 0.000 0.771 208 P CB 0.939 32.623 31.700 -0.026 0.000 0.858 209 A N 3.725 126.535 122.820 -0.017 0.000 2.386 209 A HA 0.385 4.429 4.320 -0.460 0.000 0.248 209 A C 0.297 177.783 177.584 -0.163 0.000 1.082 209 A CA -0.429 51.554 52.037 -0.088 0.000 0.789 209 A CB -0.301 18.678 19.000 -0.035 0.000 1.025 209 A HN 0.517 nan 8.150 nan 0.000 0.490 210 I N 1.622 122.022 120.570 -0.283 0.000 2.339 210 I HA 0.332 4.227 4.170 -0.460 0.000 0.290 210 I C -0.125 175.767 176.117 -0.375 0.000 0.994 210 I CA -0.026 61.109 61.300 -0.276 0.000 1.191 210 I CB 1.075 38.869 38.000 -0.342 0.000 1.343 210 I HN 0.763 nan 8.210 nan 0.000 0.458 211 H N 2.830 121.896 119.070 -0.006 0.000 2.737 211 H HA 0.613 4.892 4.556 -0.462 0.000 0.358 211 H C 0.679 176.023 175.328 0.027 0.000 1.187 211 H CA -0.047 56.010 56.048 0.015 0.000 1.221 211 H CB 1.913 31.680 29.762 0.008 0.000 1.799 211 H HN 0.749 nan 8.280 nan 0.000 0.568 212 G N 1.226 110.129 108.800 0.172 0.000 2.171 212 G HA2 -0.261 3.423 3.960 -0.460 0.000 0.238 212 G HA3 -0.261 3.423 3.960 -0.460 0.000 0.238 212 G C -0.255 174.697 174.900 0.087 0.000 1.039 212 G CA -0.231 44.927 45.100 0.097 0.000 0.759 212 G HN 0.445 nan 8.290 nan 0.000 0.501 213 K N -0.553 119.895 120.400 0.081 0.000 2.276 213 K HA 0.434 4.479 4.320 -0.460 0.000 0.259 213 K C 1.502 178.107 176.600 0.009 0.000 1.001 213 K CA -0.136 56.202 56.287 0.084 0.000 0.927 213 K CB 1.541 34.091 32.500 0.083 0.000 0.969 213 K HN 0.009 nan 8.250 nan 0.000 0.490 214 V N 1.112 121.037 119.914 0.018 0.000 2.300 214 V HA -0.033 3.811 4.120 -0.460 0.000 0.241 214 V C 1.158 177.275 176.094 0.038 0.000 1.034 214 V CA 1.664 63.975 62.300 0.018 0.000 1.021 214 V CB -0.142 31.697 31.823 0.026 0.000 0.662 214 V HN 0.950 nan 8.190 nan 0.000 0.458 215 G N -1.753 107.069 108.800 0.036 0.000 2.552 215 G HA2 0.525 4.209 3.960 -0.460 0.000 0.324 215 G HA3 0.525 4.209 3.960 -0.460 0.000 0.324 215 G C -0.184 174.752 174.900 0.060 0.000 1.217 215 G CA -0.696 44.468 45.100 0.107 0.000 0.989 215 G HN 0.340 nan 8.290 nan 0.000 0.490 216 L N -1.159 120.146 121.223 0.136 0.000 3.717 216 L HA -0.217 3.848 4.340 -0.460 0.000 0.414 216 L C 2.063 178.925 176.870 -0.012 0.000 1.228 216 L CA 0.065 54.946 54.840 0.067 0.000 0.918 216 L CB -0.924 41.157 42.059 0.037 0.000 1.865 216 L HN 0.659 nan 8.230 nan 0.000 0.922 217 R N 0.387 120.798 120.500 -0.148 0.000 2.189 217 R HA 0.003 4.068 4.340 -0.460 0.000 0.218 217 R C 2.103 178.288 176.300 -0.191 0.000 1.074 217 R CA 1.186 57.077 56.100 -0.347 0.000 0.991 217 R CB -0.035 29.671 30.300 -0.990 0.000 0.883 217 R HN 0.576 nan 8.270 nan 0.000 0.457 218 A N 0.142 122.897 122.820 -0.108 0.000 2.235 218 A HA 0.040 4.084 4.320 -0.460 0.000 0.208 218 A C 0.719 178.245 177.584 -0.096 0.000 1.172 218 A CA 0.272 52.228 52.037 -0.135 0.000 0.786 218 A CB 0.201 18.974 19.000 -0.377 0.000 0.804 218 A HN 0.105 nan 8.150 nan 0.000 0.479 219 S N -0.372 115.308 115.700 -0.034 0.000 2.473 219 S HA 0.589 4.783 4.470 -0.460 0.000 0.307 219 S C -0.486 174.159 174.600 0.074 0.000 1.094 219 S CA -0.640 57.587 58.200 0.046 0.000 1.070 219 S CB 0.658 63.890 63.200 0.052 0.000 1.019 219 S HN 0.381 nan 8.310 nan 0.000 0.480 220 I N 4.951 125.588 120.570 0.113 0.000 2.441 220 I HA 0.451 4.345 4.170 -0.460 0.000 0.287 220 I C -0.400 175.758 176.117 0.068 0.000 1.049 220 I CA 0.570 61.916 61.300 0.076 0.000 1.381 220 I CB 1.017 39.080 38.000 0.105 0.000 1.409 220 I HN 0.609 nan 8.210 nan 0.000 0.523 221 T N 5.025 119.587 114.554 0.013 0.000 2.903 221 T HA 0.839 4.914 4.350 -0.460 0.000 0.299 221 T C -0.198 174.477 174.700 -0.041 0.000 1.093 221 T CA -0.552 61.578 62.100 0.050 0.000 1.002 221 T CB 1.783 70.751 68.868 0.166 0.000 1.127 221 T HN 0.883 nan 8.240 nan 0.000 0.488 222 G N 0.458 109.243 108.800 -0.025 0.000 2.731 222 G HA2 0.648 4.333 3.960 -0.460 0.000 0.309 222 G HA3 0.648 4.333 3.960 -0.460 0.000 0.309 222 G C -1.658 173.192 174.900 -0.083 0.000 1.273 222 G CA -0.756 44.293 45.100 -0.086 0.000 0.798 222 G HN 0.635 nan 8.290 nan 0.000 0.509 223 E N -1.103 119.052 120.200 -0.075 0.000 2.254 223 E HA 0.634 4.708 4.350 -0.460 0.000 0.258 223 E C -0.797 175.817 176.600 0.024 0.000 1.033 223 E CA -0.606 55.760 56.400 -0.058 0.000 0.893 223 E CB 2.380 32.025 29.700 -0.092 0.000 1.204 223 E HN 0.259 nan 8.360 nan 0.000 0.425 224 I N 1.617 122.202 120.570 0.026 0.000 2.410 224 I HA 0.240 4.134 4.170 -0.460 0.000 0.286 224 I C -1.075 175.022 176.117 -0.033 0.000 1.009 224 I CA -0.812 60.507 61.300 0.032 0.000 1.111 224 I CB 1.611 39.664 38.000 0.089 0.000 1.262 224 I HN 0.117 nan 8.210 nan 0.000 0.443 225 V N 7.434 127.311 119.914 -0.062 0.000 2.370 225 V HA 0.444 4.288 4.120 -0.460 0.000 0.283 225 V C -0.063 175.971 176.094 -0.100 0.000 1.023 225 V CA -0.500 61.757 62.300 -0.072 0.000 0.857 225 V CB 1.696 33.483 31.823 -0.061 0.000 0.985 225 V HN 0.482 nan 8.190 nan 0.000 0.443 226 L N 4.184 125.349 121.223 -0.098 0.000 2.316 226 L HA 0.541 4.605 4.340 -0.460 0.000 0.280 226 L C -0.747 176.070 176.870 -0.089 0.000 1.006 226 L CA -0.314 54.456 54.840 -0.116 0.000 0.836 226 L CB 1.663 43.638 42.059 -0.140 0.000 1.221 226 L HN 0.610 nan 8.230 nan 0.000 0.418 227 D N 4.334 124.687 120.400 -0.079 0.000 2.462 227 D HA 0.152 4.516 4.640 -0.460 0.000 0.249 227 D C -0.027 176.244 176.300 -0.049 0.000 1.117 227 D CA -0.174 53.792 54.000 -0.057 0.000 0.900 227 D CB 0.501 41.272 40.800 -0.049 0.000 1.039 227 D HN 0.495 nan 8.370 nan 0.000 0.516 228 E N 1.160 121.332 120.200 -0.047 0.000 2.228 228 E HA -0.228 3.846 4.350 -0.460 0.000 0.213 228 E C -0.722 175.871 176.600 -0.013 0.000 1.282 228 E CA 0.438 56.822 56.400 -0.026 0.000 0.707 228 E CB -1.032 28.660 29.700 -0.014 0.000 1.150 228 E HN 0.523 nan 8.360 nan 0.000 0.362 229 A N 1.308 124.100 122.820 -0.047 0.000 2.409 229 A HA 0.416 4.460 4.320 -0.460 0.000 0.267 229 A C -0.262 177.326 177.584 0.006 0.000 1.127 229 A CA -0.290 51.722 52.037 -0.043 0.000 0.795 229 A CB 0.198 19.123 19.000 -0.124 0.000 1.061 229 A HN 0.329 nan 8.150 nan 0.000 0.502 230 F N 3.823 123.729 119.950 -0.073 0.000 2.410 230 F HA 0.535 4.786 4.527 -0.459 0.000 0.348 230 F C -0.435 175.354 175.800 -0.018 0.000 1.106 230 F CA -0.433 57.543 58.000 -0.041 0.000 1.163 230 F CB 1.163 40.144 39.000 -0.032 0.000 1.129 230 F HN 0.270 nan 8.300 nan 0.000 0.516 231 V N 8.241 127.624 119.914 -0.886 0.000 2.407 231 V HA 0.340 4.184 4.120 -0.460 0.000 0.291 231 V C -2.129 173.427 176.094 -0.896 0.000 1.018 231 V CA -2.052 59.859 62.300 -0.649 0.000 0.842 231 V CB 1.365 33.073 31.823 -0.192 0.000 0.996 231 V HN 0.678 nan 8.190 nan 0.000 0.426 232 P HA -0.019 nan 4.420 nan 0.000 0.267 232 P C 0.850 178.120 177.300 -0.051 0.000 1.195 232 P CA 0.279 63.211 63.100 -0.280 0.000 0.773 232 P CB 0.823 32.505 31.700 -0.030 0.000 0.837 233 E N 2.852 123.069 120.200 0.028 0.000 2.130 233 E HA -0.251 3.823 4.350 -0.460 0.000 0.196 233 E C 1.284 177.960 176.600 0.126 0.000 0.998 233 E CA 1.639 58.101 56.400 0.104 0.000 0.806 233 E CB -0.371 29.360 29.700 0.051 0.000 0.738 233 E HN 0.484 nan 8.360 nan 0.000 0.459 234 E N -0.534 119.717 120.200 0.085 0.000 2.445 234 E HA -0.030 4.044 4.350 -0.460 0.000 0.189 234 E C 0.285 176.933 176.600 0.081 0.000 1.069 234 E CA 0.203 56.651 56.400 0.080 0.000 0.871 234 E CB -0.091 29.657 29.700 0.080 0.000 0.991 234 E HN 0.164 nan 8.360 nan 0.000 0.481 235 N N 0.722 119.463 118.700 0.068 0.000 2.254 235 N HA 0.204 4.668 4.740 -0.460 0.000 0.190 235 N C 0.176 175.652 175.510 -0.057 0.000 1.107 235 N CA -0.148 52.925 53.050 0.039 0.000 0.869 235 N CB 0.777 39.284 38.487 0.034 0.000 0.983 235 N HN 0.285 nan 8.380 nan 0.000 0.487 236 I N 1.445 121.952 120.570 -0.106 0.000 2.474 236 I HA 0.092 3.986 4.170 -0.460 0.000 0.287 236 I C -0.324 175.613 176.117 -0.301 0.000 1.048 236 I CA -0.562 60.494 61.300 -0.408 0.000 1.383 236 I CB 0.831 38.485 38.000 -0.576 0.000 1.412 236 I HN -0.134 nan 8.210 nan 0.000 0.531 237 L N 9.696 130.688 121.223 -0.384 0.000 2.456 237 L HA 0.151 4.215 4.340 -0.460 0.000 0.277 237 L C -1.598 175.157 176.870 -0.192 0.000 1.124 237 L CA -1.190 53.534 54.840 -0.194 0.000 0.880 237 L CB 0.178 42.144 42.059 -0.154 0.000 1.192 237 L HN 0.547 nan 8.230 nan 0.000 0.463 238 P HA -0.055 nan 4.420 nan 0.000 0.224 238 P C 0.419 177.476 177.300 -0.405 0.000 1.157 238 P CA 1.087 63.993 63.100 -0.323 0.000 0.799 238 P CB 0.229 31.653 31.700 -0.459 0.000 0.809 239 H N -1.675 117.404 119.070 0.015 0.000 2.524 239 H HA 0.479 4.759 4.556 -0.460 0.000 0.299 239 H C -0.326 175.000 175.328 -0.002 0.000 1.074 239 H CA -0.309 55.766 56.048 0.046 0.000 1.115 239 H CB 0.120 29.944 29.762 0.103 0.000 1.522 239 H HN -0.100 nan 8.280 nan 0.000 0.543 240 V N 0.002 119.866 119.914 -0.083 0.000 2.924 240 V HA 0.694 4.538 4.120 -0.460 0.000 0.300 240 V C -1.614 174.372 176.094 -0.179 0.000 1.227 240 V CA -0.574 61.565 62.300 -0.268 0.000 0.954 240 V CB 1.644 32.932 31.823 -0.892 0.000 1.055 240 V HN 0.322 nan 8.190 nan 0.000 0.429 241 K N 3.020 123.333 120.400 -0.144 0.000 2.501 241 K HA 0.926 4.970 4.320 -0.460 0.000 0.252 241 K C 0.313 176.867 176.600 -0.077 0.000 0.934 241 K CA 0.526 56.761 56.287 -0.087 0.000 0.797 241 K CB 1.143 33.603 32.500 -0.066 0.000 1.270 241 K HN 2.613 nan 8.250 nan 0.000 0.431 242 G N 0.061 108.832 108.800 -0.049 0.000 2.584 242 G HA2 -0.109 3.575 3.960 -0.460 0.000 0.229 242 G HA3 -0.109 3.575 3.960 -0.460 0.000 0.229 242 G C 0.522 175.366 174.900 -0.093 0.000 1.320 242 G CA -0.071 44.996 45.100 -0.054 0.000 0.891 242 G HN 1.090 nan 8.290 nan 0.000 0.573 243 L N 0.811 121.983 121.223 -0.085 0.000 2.131 243 L HA 0.028 4.092 4.340 -0.460 0.000 0.210 243 L C 2.983 179.815 176.870 -0.063 0.000 1.092 243 L CA 2.462 57.248 54.840 -0.091 0.000 0.759 243 L CB -1.351 40.654 42.059 -0.090 0.000 0.903 243 L HN 0.741 nan 8.230 nan 0.000 0.435 244 R N -0.018 120.450 120.500 -0.052 0.000 2.139 244 R HA -0.166 3.898 4.340 -0.460 0.000 0.243 244 R C 2.187 178.474 176.300 -0.023 0.000 1.145 244 R CA 1.369 57.488 56.100 0.031 0.000 0.976 244 R CB -0.306 29.989 30.300 -0.008 0.000 0.866 244 R HN 0.397 nan 8.270 nan 0.000 0.449 245 G N 1.217 109.861 108.800 -0.261 0.000 2.701 245 G HA2 -0.236 3.448 3.960 -0.460 0.000 0.215 245 G HA3 -0.236 3.448 3.960 -0.460 0.000 0.215 245 G C -1.025 173.631 174.900 -0.407 0.000 1.297 245 G CA 0.835 45.667 45.100 -0.446 0.000 0.807 245 G HN 0.358 nan 8.290 nan 0.000 0.608 246 P HA -0.034 nan 4.420 nan 0.000 0.220 246 P C 1.533 178.812 177.300 -0.036 0.000 1.148 246 P CA 0.515 63.292 63.100 -0.539 0.000 0.803 246 P CB -0.084 31.218 31.700 -0.663 0.000 0.782 247 F N 0.622 120.507 119.950 -0.108 0.000 2.146 247 F HA -0.151 4.101 4.527 -0.459 0.000 0.298 247 F C 1.896 177.736 175.800 0.066 0.000 1.096 247 F CA 1.661 59.656 58.000 -0.007 0.000 1.275 247 F CB -1.118 37.874 39.000 -0.015 0.000 1.008 247 F HN -0.165 nan 8.300 nan 0.000 0.480 248 T N -0.009 114.572 114.554 0.045 0.000 2.720 248 T HA -0.234 3.841 4.350 -0.460 0.000 0.268 248 T C 2.162 176.843 174.700 -0.032 0.000 1.037 248 T CA 1.681 63.799 62.100 0.031 0.000 1.144 248 T CB -1.073 68.022 68.868 0.377 0.000 0.864 248 T HN 0.425 nan 8.240 nan 0.000 0.444 249 C N 1.013 120.353 119.300 0.066 0.000 2.432 249 C HA 0.068 4.253 4.460 -0.460 0.000 0.277 249 C C 2.719 177.635 174.990 -0.124 0.000 1.249 249 C CA 0.307 59.332 59.018 0.012 0.000 1.725 249 C CB -1.427 26.369 27.740 0.094 0.000 2.028 249 C HN 0.507 nan 8.230 nan 0.000 0.477 250 L N 1.211 122.346 121.223 -0.146 0.000 2.093 250 L HA -0.128 3.937 4.340 -0.460 0.000 0.208 250 L C 2.433 179.210 176.870 -0.155 0.000 1.085 250 L CA 1.758 56.519 54.840 -0.132 0.000 0.755 250 L CB -0.837 41.196 42.059 -0.043 0.000 0.904 250 L HN 0.431 nan 8.230 nan 0.000 0.435 251 N N -0.381 118.111 118.700 -0.347 0.000 2.104 251 N HA -0.230 4.234 4.740 -0.460 0.000 0.190 251 N C 2.040 177.492 175.510 -0.096 0.000 1.024 251 N CA 1.636 54.493 53.050 -0.321 0.000 0.853 251 N CB -0.047 38.080 38.487 -0.600 0.000 1.008 251 N HN 0.160 nan 8.380 nan 0.000 0.424 252 S N -0.795 114.874 115.700 -0.052 0.000 2.355 252 S HA -0.023 4.172 4.470 -0.460 0.000 0.222 252 S C 1.992 176.722 174.600 0.217 0.000 1.031 252 S CA 1.281 59.550 58.200 0.115 0.000 0.993 252 S CB -0.723 62.548 63.200 0.119 0.000 0.859 252 S HN 0.501 nan 8.310 nan 0.000 0.453 253 A N 1.607 124.489 122.820 0.103 0.000 1.933 253 A HA -0.063 3.981 4.320 -0.460 0.000 0.218 253 A C 2.244 179.872 177.584 0.073 0.000 1.175 253 A CA 1.452 53.549 52.037 0.100 0.000 0.628 253 A CB -0.633 18.363 19.000 -0.006 0.000 0.814 253 A HN 0.630 nan 8.150 nan 0.000 0.444 254 R N -2.200 118.329 120.500 0.049 0.000 2.096 254 R HA -0.162 3.902 4.340 -0.460 0.000 0.235 254 R C 2.131 178.448 176.300 0.029 0.000 1.127 254 R CA 1.695 57.807 56.100 0.020 0.000 0.968 254 R CB -0.501 29.803 30.300 0.007 0.000 0.861 254 R HN 0.760 nan 8.270 nan 0.000 0.440 255 Y N 0.589 120.881 120.300 -0.014 0.000 2.181 255 Y HA -0.131 4.146 4.550 -0.455 0.000 0.288 255 Y C 2.248 178.160 175.900 0.021 0.000 1.146 255 Y CA 1.677 59.787 58.100 0.017 0.000 1.164 255 Y CB -0.505 37.978 38.460 0.039 0.000 0.982 255 Y HN 0.028 nan 8.280 nan 0.000 0.515 256 G N 0.508 109.204 108.800 -0.173 0.000 2.402 256 G HA2 -0.230 3.454 3.960 -0.460 0.000 0.216 256 G HA3 -0.230 3.454 3.960 -0.460 0.000 0.216 256 G C 1.650 176.418 174.900 -0.220 0.000 1.162 256 G CA 1.235 46.058 45.100 -0.461 0.000 0.777 256 G HN 0.507 nan 8.290 nan 0.000 0.539 257 I N 1.436 121.941 120.570 -0.108 0.000 2.286 257 I HA -0.147 3.748 4.170 -0.460 0.000 0.248 257 I C 3.251 179.313 176.117 -0.092 0.000 1.115 257 I CA 0.807 62.066 61.300 -0.067 0.000 1.392 257 I CB -0.151 37.829 38.000 -0.034 0.000 1.065 257 I HN 0.233 nan 8.210 nan 0.000 0.418 258 A N 0.208 122.945 122.820 -0.139 0.000 1.940 258 A HA -0.235 3.809 4.320 -0.460 0.000 0.219 258 A C 1.985 179.434 177.584 -0.226 0.000 1.176 258 A CA 1.555 53.474 52.037 -0.196 0.000 0.631 258 A CB -0.964 17.893 19.000 -0.238 0.000 0.814 258 A HN 0.535 nan 8.150 nan 0.000 0.446 259 W N -0.473 120.612 121.300 -0.357 0.000 2.441 259 W HA 0.133 4.514 4.660 -0.466 0.000 0.302 259 W C 2.595 178.996 176.519 -0.197 0.000 1.191 259 W CA 1.119 58.286 57.345 -0.296 0.000 1.327 259 W CB -0.755 28.470 29.460 -0.392 0.000 1.128 259 W HN 0.351 nan 8.180 nan 0.000 0.522 260 G N 0.434 109.270 108.800 0.060 0.000 2.476 260 G HA2 -0.325 3.359 3.960 -0.460 0.000 0.218 260 G HA3 -0.325 3.359 3.960 -0.460 0.000 0.218 260 G C 1.640 176.543 174.900 0.006 0.000 1.164 260 G CA 1.813 46.929 45.100 0.027 0.000 0.768 260 G HN 0.322 nan 8.290 nan 0.000 0.560 261 A N 0.344 123.147 122.820 -0.028 0.000 1.978 261 A HA 0.095 4.139 4.320 -0.460 0.000 0.220 261 A C 2.426 179.971 177.584 -0.065 0.000 1.170 261 A CA 1.314 53.324 52.037 -0.046 0.000 0.636 261 A CB -0.335 18.627 19.000 -0.063 0.000 0.810 261 A HN 0.387 nan 8.150 nan 0.000 0.448 262 L N -0.967 120.212 121.223 -0.074 0.000 2.201 262 L HA -0.082 3.983 4.340 -0.460 0.000 0.212 262 L C 2.742 179.584 176.870 -0.046 0.000 1.105 262 L CA 0.813 55.604 54.840 -0.082 0.000 0.775 262 L CB -0.676 41.304 42.059 -0.132 0.000 0.913 262 L HN 0.497 nan 8.230 nan 0.000 0.440 263 G N -0.250 108.542 108.800 -0.013 0.000 2.404 263 G HA2 -0.210 3.475 3.960 -0.460 0.000 0.215 263 G HA3 -0.210 3.475 3.960 -0.460 0.000 0.215 263 G C 1.790 176.632 174.900 -0.096 0.000 1.174 263 G CA 0.735 45.829 45.100 -0.011 0.000 0.780 263 G HN 0.436 nan 8.290 nan 0.000 0.537 264 A N 1.184 123.934 122.820 -0.117 0.000 1.933 264 A HA 0.285 4.329 4.320 -0.460 0.000 0.218 264 A C 2.807 180.190 177.584 -0.334 0.000 1.175 264 A CA 2.174 54.032 52.037 -0.299 0.000 0.628 264 A CB -0.767 18.154 19.000 -0.132 0.000 0.814 264 A HN 0.752 nan 8.150 nan 0.000 0.444 265 A N -0.145 122.573 122.820 -0.171 0.000 1.883 265 A HA -0.214 3.831 4.320 -0.460 0.000 0.217 265 A C 1.933 179.473 177.584 -0.073 0.000 1.186 265 A CA 1.772 53.739 52.037 -0.116 0.000 0.624 265 A CB -0.606 18.342 19.000 -0.087 0.000 0.822 265 A HN 0.628 nan 8.150 nan 0.000 0.444 266 E N -0.152 120.002 120.200 -0.077 0.000 2.077 266 E HA -0.131 3.943 4.350 -0.460 0.000 0.193 266 E C 2.347 178.704 176.600 -0.405 0.000 0.989 266 E CA 1.315 57.648 56.400 -0.112 0.000 0.800 266 E CB -0.141 29.471 29.700 -0.146 0.000 0.746 266 E HN 0.612 nan 8.360 nan 0.000 0.452 267 S N 0.282 115.782 115.700 -0.334 0.000 2.370 267 S HA -0.186 4.009 4.470 -0.460 0.000 0.226 267 S C 2.170 176.671 174.600 -0.165 0.000 1.033 267 S CA 1.059 59.093 58.200 -0.278 0.000 1.011 267 S CB -0.309 62.699 63.200 -0.320 0.000 0.852 267 S HN 0.408 nan 8.310 nan 0.000 0.457 268 C N 0.163 119.355 119.300 -0.180 0.000 2.446 268 C HA -0.044 4.140 4.460 -0.460 0.000 0.277 268 C C 2.269 177.311 174.990 0.087 0.000 1.275 268 C CA -0.054 58.934 59.018 -0.051 0.000 1.727 268 C CB -1.437 26.264 27.740 -0.065 0.000 2.010 268 C HN 0.845 nan 8.230 nan 0.000 0.486 269 W N 1.630 122.881 121.300 -0.082 0.000 2.333 269 W HA -0.156 4.219 4.660 -0.474 0.000 0.316 269 W C 2.454 179.072 176.519 0.165 0.000 1.215 269 W CA 1.863 59.227 57.345 0.031 0.000 1.278 269 W CB -1.247 28.246 29.460 0.054 0.000 1.154 269 W HN 0.528 nan 8.180 nan 0.000 0.486 270 H N -0.836 118.193 119.070 -0.069 0.000 2.387 270 H HA -0.140 4.145 4.556 -0.452 0.000 0.299 270 H C 2.284 177.569 175.328 -0.073 0.000 1.090 270 H CA 1.556 57.487 56.048 -0.194 0.000 1.332 270 H CB -0.165 29.526 29.762 -0.119 0.000 1.386 270 H HN 0.165 nan 8.280 nan 0.000 0.516 271 I N 0.814 121.447 120.570 0.104 0.000 2.202 271 I HA -0.242 3.652 4.170 -0.460 0.000 0.242 271 I C 2.832 178.986 176.117 0.060 0.000 1.091 271 I CA 0.837 62.173 61.300 0.060 0.000 1.368 271 I CB -0.262 37.749 38.000 0.018 0.000 1.058 271 I HN 0.264 nan 8.210 nan 0.000 0.410 272 A N 0.762 123.621 122.820 0.065 0.000 1.908 272 A HA -0.280 3.764 4.320 -0.460 0.000 0.218 272 A C 2.466 180.122 177.584 0.120 0.000 1.181 272 A CA 2.064 54.153 52.037 0.086 0.000 0.627 272 A CB -0.713 18.358 19.000 0.118 0.000 0.818 272 A HN 0.396 nan 8.150 nan 0.000 0.445 273 R N -1.064 119.477 120.500 0.068 0.000 2.075 273 R HA -0.182 3.882 4.340 -0.460 0.000 0.232 273 R C 2.360 178.631 176.300 -0.047 0.000 1.126 273 R CA 1.834 57.916 56.100 -0.030 0.000 0.963 273 R CB -0.293 29.875 30.300 -0.220 0.000 0.858 273 R HN 0.507 nan 8.270 nan 0.000 0.435 274 Q N -0.186 119.601 119.800 -0.023 0.000 2.084 274 Q HA -0.211 3.853 4.340 -0.460 0.000 0.202 274 Q C 1.753 177.774 176.000 0.034 0.000 0.978 274 Q CA 1.916 57.712 55.803 -0.011 0.000 0.844 274 Q CB -0.627 28.121 28.738 0.016 0.000 0.898 274 Q HN 0.493 nan 8.270 nan 0.000 0.426 275 Y N 0.148 120.422 120.300 -0.043 0.000 2.114 275 Y HA -0.248 4.036 4.550 -0.444 0.000 0.282 275 Y C 2.010 177.890 175.900 -0.035 0.000 1.165 275 Y CA 2.197 60.275 58.100 -0.037 0.000 1.148 275 Y CB -0.380 38.051 38.460 -0.048 0.000 0.972 275 Y HN 0.121 nan 8.280 nan 0.000 0.504 276 V N -2.285 117.655 119.914 0.043 0.000 2.809 276 V HA -0.137 3.707 4.120 -0.460 0.000 0.256 276 V C 2.027 178.062 176.094 -0.098 0.000 1.080 276 V CA 1.322 63.594 62.300 -0.047 0.000 1.102 276 V CB -0.798 31.052 31.823 0.045 0.000 0.705 276 V HN 0.356 nan 8.190 nan 0.000 0.475 277 L N 1.265 122.433 121.223 -0.091 0.000 2.044 277 L HA 0.022 4.087 4.340 -0.460 0.000 0.205 277 L C 2.272 179.077 176.870 -0.109 0.000 1.075 277 L CA 2.028 56.810 54.840 -0.097 0.000 0.747 277 L CB -1.163 40.838 42.059 -0.097 0.000 0.903 277 L HN 0.340 nan 8.230 nan 0.000 0.435 278 D N -0.323 119.997 120.400 -0.132 0.000 2.183 278 D HA -0.027 4.337 4.640 -0.460 0.000 0.203 278 D C 1.351 177.540 176.300 -0.186 0.000 0.969 278 D CA 0.808 54.725 54.000 -0.138 0.000 0.842 278 D CB -0.173 40.553 40.800 -0.123 0.000 0.957 278 D HN 0.233 nan 8.370 nan 0.000 0.484 279 R N 0.603 120.931 120.500 -0.287 0.000 2.404 279 R HA 0.671 4.736 4.340 -0.460 0.000 0.291 279 R C 0.229 176.422 176.300 -0.178 0.000 1.025 279 R CA -0.285 55.636 56.100 -0.298 0.000 0.991 279 R CB -0.417 29.564 30.300 -0.531 0.000 1.053 279 R HN 0.220 nan 8.270 nan 0.000 0.479 280 K N 1.123 121.442 120.400 -0.135 0.000 2.259 280 K HA 0.716 4.760 4.320 -0.460 0.000 0.252 280 K C -0.501 176.042 176.600 -0.095 0.000 0.936 280 K CA -0.714 55.520 56.287 -0.088 0.000 0.810 280 K CB 1.891 34.351 32.500 -0.067 0.000 1.143 280 K HN 0.866 nan 8.250 nan 0.000 0.427 281 Q N 0.541 120.304 119.800 -0.062 0.000 2.379 281 Q HA 0.591 4.655 4.340 -0.460 0.000 0.278 281 Q C -1.143 174.859 176.000 0.004 0.000 1.068 281 Q CA -0.685 55.043 55.803 -0.124 0.000 0.816 281 Q CB 1.163 29.823 28.738 -0.129 0.000 1.387 281 Q HN 0.716 nan 8.270 nan 0.000 0.413 282 F N 1.795 121.738 119.950 -0.011 0.000 3.090 282 F HA -0.271 3.981 4.527 -0.459 0.000 0.282 282 F C 1.133 176.926 175.800 -0.012 0.000 0.923 282 F CA 1.585 59.579 58.000 -0.009 0.000 0.977 282 F CB -1.767 37.229 39.000 -0.006 0.000 0.954 282 F HN 0.960 nan 8.300 nan 0.000 0.695 283 G N -0.610 108.236 108.800 0.076 0.000 2.189 283 G HA2 -0.363 3.321 3.960 -0.460 0.000 0.267 283 G HA3 -0.363 3.321 3.960 -0.460 0.000 0.267 283 G C 0.503 175.425 174.900 0.037 0.000 0.975 283 G CA 0.411 45.539 45.100 0.047 0.000 0.644 283 G HN 0.627 nan 8.290 nan 0.000 0.537 284 R N 0.579 121.109 120.500 0.051 0.000 2.778 284 R HA 0.540 4.604 4.340 -0.460 0.000 0.277 284 R C -2.554 173.751 176.300 0.008 0.000 0.977 284 R CA -2.071 54.047 56.100 0.028 0.000 0.950 284 R CB 1.795 32.120 30.300 0.042 0.000 1.165 284 R HN 0.071 nan 8.270 nan 0.000 0.474 285 P HA -0.071 nan 4.420 nan 0.000 0.268 285 P C 0.477 177.766 177.300 -0.018 0.000 1.208 285 P CA -0.276 62.803 63.100 -0.034 0.000 0.777 285 P CB 0.650 32.324 31.700 -0.043 0.000 0.875 286 L N 2.591 123.792 121.223 -0.037 0.000 2.265 286 L HA -0.111 3.953 4.340 -0.460 0.000 0.215 286 L C 2.361 179.232 176.870 0.002 0.000 1.117 286 L CA 1.724 56.559 54.840 -0.008 0.000 0.782 286 L CB -1.954 40.089 42.059 -0.027 0.000 0.914 286 L HN 0.467 nan 8.230 nan 0.000 0.441 287 A N -1.033 121.775 122.820 -0.019 0.000 2.125 287 A HA -0.011 4.033 4.320 -0.460 0.000 0.219 287 A C 2.322 179.900 177.584 -0.010 0.000 1.156 287 A CA 1.258 53.284 52.037 -0.019 0.000 0.671 287 A CB -0.649 18.324 19.000 -0.045 0.000 0.794 287 A HN 0.443 nan 8.150 nan 0.000 0.459 288 A N -0.283 122.535 122.820 -0.003 0.000 2.167 288 A HA 0.024 4.068 4.320 -0.460 0.000 0.214 288 A C 1.150 178.741 177.584 0.012 0.000 1.151 288 A CA 0.105 52.143 52.037 0.003 0.000 0.735 288 A CB -0.420 18.583 19.000 0.006 0.000 0.802 288 A HN 0.562 nan 8.150 nan 0.000 0.467 289 N N 0.320 119.034 118.700 0.022 0.000 2.513 289 N HA 0.017 4.482 4.740 -0.460 0.000 0.268 289 N C 0.576 176.097 175.510 0.019 0.000 1.180 289 N CA 0.048 53.115 53.050 0.028 0.000 0.948 289 N CB 0.633 39.148 38.487 0.046 0.000 1.083 289 N HN 0.454 nan 8.380 nan 0.000 0.455 290 Q N 1.839 121.646 119.800 0.012 0.000 2.119 290 Q HA -0.143 3.921 4.340 -0.460 0.000 0.201 290 Q C 1.644 177.650 176.000 0.011 0.000 0.972 290 Q CA 1.069 56.877 55.803 0.007 0.000 0.847 290 Q CB 0.053 28.791 28.738 0.000 0.000 0.903 290 Q HN 0.604 nan 8.270 nan 0.000 0.433 291 L N 0.420 121.652 121.223 0.016 0.000 2.156 291 L HA -0.107 3.958 4.340 -0.460 0.000 0.208 291 L C 1.858 178.742 176.870 0.023 0.000 1.095 291 L CA 1.307 56.157 54.840 0.017 0.000 0.770 291 L CB -0.273 41.798 42.059 0.020 0.000 0.914 291 L HN 0.162 nan 8.230 nan 0.000 0.439 292 I N -0.430 120.158 120.570 0.031 0.000 2.315 292 I HA -0.253 3.641 4.170 -0.460 0.000 0.248 292 I C 2.452 178.590 176.117 0.036 0.000 1.117 292 I CA 1.193 62.517 61.300 0.040 0.000 1.404 292 I CB -1.032 36.995 38.000 0.046 0.000 1.071 292 I HN 0.484 nan 8.210 nan 0.000 0.419 293 Q N 0.494 120.309 119.800 0.026 0.000 2.119 293 Q HA -0.192 3.873 4.340 -0.460 0.000 0.201 293 Q C 2.199 178.212 176.000 0.023 0.000 0.972 293 Q CA 1.243 57.061 55.803 0.024 0.000 0.847 293 Q CB -0.018 28.728 28.738 0.014 0.000 0.903 293 Q HN 0.506 nan 8.270 nan 0.000 0.433 294 K N 0.872 121.280 120.400 0.013 0.000 2.057 294 K HA -0.132 3.912 4.320 -0.460 0.000 0.207 294 K C 2.045 178.643 176.600 -0.002 0.000 1.049 294 K CA 1.121 57.410 56.287 0.003 0.000 0.931 294 K CB 0.007 32.507 32.500 -0.001 0.000 0.714 294 K HN 0.067 nan 8.250 nan 0.000 0.440 295 K N 0.872 121.276 120.400 0.007 0.000 2.057 295 K HA -0.094 3.951 4.320 -0.460 0.000 0.207 295 K C 2.115 178.715 176.600 0.000 0.000 1.049 295 K CA 1.128 57.416 56.287 0.001 0.000 0.931 295 K CB -0.142 32.368 32.500 0.017 0.000 0.714 295 K HN 0.078 nan 8.250 nan 0.000 0.440 296 L N 0.473 121.723 121.223 0.044 0.000 2.083 296 L HA -0.177 3.888 4.340 -0.460 0.000 0.209 296 L C 2.589 179.470 176.870 0.019 0.000 1.083 296 L CA 0.999 55.897 54.840 0.097 0.000 0.752 296 L CB -0.574 41.584 42.059 0.165 0.000 0.899 296 L HN 0.233 nan 8.230 nan 0.000 0.433 297 A N -0.098 122.729 122.820 0.011 0.000 1.873 297 A HA -0.220 3.824 4.320 -0.460 0.000 0.215 297 A C 1.921 179.452 177.584 -0.088 0.000 1.186 297 A CA 1.841 53.871 52.037 -0.011 0.000 0.616 297 A CB -0.494 18.509 19.000 0.004 0.000 0.823 297 A HN 0.328 nan 8.150 nan 0.000 0.442 298 D N -0.285 120.061 120.400 -0.090 0.000 2.123 298 D HA -0.174 4.190 4.640 -0.460 0.000 0.196 298 D C 2.025 178.200 176.300 -0.208 0.000 0.992 298 D CA 1.559 55.488 54.000 -0.118 0.000 0.833 298 D CB -0.363 40.387 40.800 -0.083 0.000 0.954 298 D HN 0.499 nan 8.370 nan 0.000 0.455 299 M N 0.137 119.567 119.600 -0.284 0.000 2.086 299 M HA -0.184 4.020 4.480 -0.460 0.000 0.261 299 M C 2.376 178.204 176.300 -0.787 0.000 1.067 299 M CA 1.301 56.318 55.300 -0.471 0.000 1.116 299 M CB -0.274 32.016 32.600 -0.516 0.000 1.348 299 M HN -0.024 nan 8.290 nan 0.000 0.407 300 Q N -0.205 119.028 119.800 -0.945 0.000 2.096 300 Q HA -0.174 3.890 4.340 -0.460 0.000 0.204 300 Q C 1.708 177.444 176.000 -0.440 0.000 0.982 300 Q CA 2.149 57.371 55.803 -0.969 0.000 0.850 300 Q CB -0.002 28.525 28.738 -0.353 0.000 0.901 300 Q HN 0.454 nan 8.270 nan 0.000 0.422 301 T N 1.132 115.527 114.554 -0.265 0.000 2.708 301 T HA -0.121 3.954 4.350 -0.460 0.000 0.266 301 T C 1.509 176.112 174.700 -0.161 0.000 1.037 301 T CA 1.342 63.352 62.100 -0.150 0.000 1.146 301 T CB -0.143 68.665 68.868 -0.101 0.000 0.865 301 T HN 0.320 nan 8.240 nan 0.000 0.435 302 E N 0.772 120.858 120.200 -0.191 0.000 2.106 302 E HA 0.029 4.104 4.350 -0.460 0.000 0.192 302 E C 2.260 178.755 176.600 -0.174 0.000 0.984 302 E CA 0.610 56.913 56.400 -0.162 0.000 0.806 302 E CB -0.321 29.289 29.700 -0.151 0.000 0.750 302 E HN 0.518 nan 8.360 nan 0.000 0.458 303 I N 0.911 121.347 120.570 -0.224 0.000 2.202 303 I HA -0.226 3.668 4.170 -0.460 0.000 0.242 303 I C 2.307 178.340 176.117 -0.141 0.000 1.091 303 I CA 1.206 62.396 61.300 -0.183 0.000 1.368 303 I CB -0.404 37.477 38.000 -0.200 0.000 1.058 303 I HN 0.051 nan 8.210 nan 0.000 0.410 304 T N 1.506 115.979 114.554 -0.135 0.000 2.684 304 T HA -0.153 3.922 4.350 -0.460 0.000 0.267 304 T C 1.944 176.593 174.700 -0.084 0.000 1.036 304 T CA 1.379 63.435 62.100 -0.074 0.000 1.148 304 T CB -0.358 68.489 68.868 -0.036 0.000 0.863 304 T HN 0.231 nan 8.240 nan 0.000 0.436 305 L N 0.546 121.712 121.223 -0.094 0.000 2.093 305 L HA 0.022 4.086 4.340 -0.460 0.000 0.208 305 L C 3.034 179.827 176.870 -0.128 0.000 1.085 305 L CA 1.277 56.061 54.840 -0.094 0.000 0.755 305 L CB -0.980 41.029 42.059 -0.083 0.000 0.904 305 L HN 0.357 nan 8.230 nan 0.000 0.435 306 G N 0.119 108.827 108.800 -0.153 0.000 2.422 306 G HA2 -0.188 3.497 3.960 -0.460 0.000 0.218 306 G HA3 -0.188 3.497 3.960 -0.460 0.000 0.218 306 G C 1.653 176.385 174.900 -0.281 0.000 1.146 306 G CA 0.436 45.417 45.100 -0.199 0.000 0.769 306 G HN 0.205 nan 8.290 nan 0.000 0.547 307 L N -0.122 120.941 121.223 -0.266 0.000 2.056 307 L HA -0.101 3.963 4.340 -0.460 0.000 0.207 307 L C 3.206 179.898 176.870 -0.297 0.000 1.078 307 L CA 0.882 55.511 54.840 -0.352 0.000 0.749 307 L CB -0.346 41.587 42.059 -0.210 0.000 0.901 307 L HN 0.147 nan 8.230 nan 0.000 0.433 308 Q N -0.052 119.646 119.800 -0.170 0.000 2.096 308 Q HA -0.170 3.894 4.340 -0.460 0.000 0.204 308 Q C 2.266 178.190 176.000 -0.128 0.000 0.982 308 Q CA 1.805 57.540 55.803 -0.112 0.000 0.850 308 Q CB -0.817 27.880 28.738 -0.069 0.000 0.901 308 Q HN 0.587 nan 8.270 nan 0.000 0.422 309 G N 0.955 109.659 108.800 -0.160 0.000 2.459 309 G HA2 -0.215 3.469 3.960 -0.460 0.000 0.217 309 G HA3 -0.215 3.469 3.960 -0.460 0.000 0.217 309 G C 1.596 176.386 174.900 -0.183 0.000 1.183 309 G CA 1.840 46.850 45.100 -0.149 0.000 0.776 309 G HN 0.387 nan 8.290 nan 0.000 0.552 310 V N -0.771 118.919 119.914 -0.373 0.000 2.548 310 V HA 0.013 3.858 4.120 -0.460 0.000 0.249 310 V C 2.583 178.560 176.094 -0.194 0.000 1.055 310 V CA 1.594 63.595 62.300 -0.498 0.000 1.065 310 V CB -0.579 30.465 31.823 -1.297 0.000 0.681 310 V HN 0.220 nan 8.190 nan 0.000 0.462 311 L N 0.930 122.040 121.223 -0.189 0.000 2.017 311 L HA -0.017 4.047 4.340 -0.460 0.000 0.208 311 L C 2.669 179.647 176.870 0.180 0.000 1.073 311 L CA 2.438 57.392 54.840 0.191 0.000 0.745 311 L CB -0.905 41.230 42.059 0.126 0.000 0.894 311 L HN 0.374 nan 8.230 nan 0.000 0.432 312 R N -0.258 120.284 120.500 0.069 0.000 2.091 312 R HA -0.191 3.873 4.340 -0.460 0.000 0.238 312 R C 2.168 178.522 176.300 0.091 0.000 1.136 312 R CA 2.173 58.312 56.100 0.065 0.000 0.959 312 R CB -1.239 29.073 30.300 0.020 0.000 0.856 312 R HN 0.477 nan 8.270 nan 0.000 0.437 313 L N 0.102 121.387 121.223 0.104 0.000 2.042 313 L HA 0.043 4.107 4.340 -0.460 0.000 0.210 313 L C 2.080 179.044 176.870 0.157 0.000 1.076 313 L CA 2.481 57.394 54.840 0.121 0.000 0.749 313 L CB -1.309 40.844 42.059 0.156 0.000 0.893 313 L HN 0.303 nan 8.230 nan 0.000 0.432 314 G N -0.572 108.447 108.800 0.364 0.000 2.446 314 G HA2 -0.266 3.418 3.960 -0.460 0.000 0.217 314 G HA3 -0.266 3.418 3.960 -0.460 0.000 0.217 314 G C 1.673 176.679 174.900 0.178 0.000 1.168 314 G CA 0.691 45.999 45.100 0.347 0.000 0.771 314 G HN 0.337 nan 8.290 nan 0.000 0.551 315 R N -0.149 120.455 120.500 0.174 0.000 2.091 315 R HA -0.001 4.064 4.340 -0.460 0.000 0.238 315 R C 2.697 179.039 176.300 0.070 0.000 1.136 315 R CA 1.339 57.508 56.100 0.115 0.000 0.959 315 R CB -0.626 29.733 30.300 0.098 0.000 0.856 315 R HN 0.437 nan 8.270 nan 0.000 0.437 316 M N 0.313 119.941 119.600 0.046 0.000 2.175 316 M HA -0.128 4.076 4.480 -0.460 0.000 0.264 316 M C 2.136 178.421 176.300 -0.024 0.000 1.063 316 M CA 1.632 56.939 55.300 0.011 0.000 1.119 316 M CB -0.209 32.393 32.600 0.003 0.000 1.377 316 M HN 0.008 nan 8.290 nan 0.000 0.415 317 K N 0.287 120.631 120.400 -0.093 0.000 2.057 317 K HA -0.140 3.904 4.320 -0.460 0.000 0.206 317 K C 1.521 178.124 176.600 0.005 0.000 1.050 317 K CA 1.249 57.406 56.287 -0.216 0.000 0.935 317 K CB -0.165 31.919 32.500 -0.693 0.000 0.715 317 K HN 0.229 nan 8.250 nan 0.000 0.439 318 D N 0.945 121.419 120.400 0.123 0.000 2.182 318 D HA -0.171 4.193 4.640 -0.460 0.000 0.201 318 D C 1.507 177.863 176.300 0.094 0.000 0.986 318 D CA 1.244 55.346 54.000 0.170 0.000 0.847 318 D CB 0.018 40.901 40.800 0.138 0.000 0.942 318 D HN 0.528 nan 8.370 nan 0.000 0.467 319 E N -0.639 119.597 120.200 0.061 0.000 2.474 319 E HA 0.216 4.290 4.350 -0.460 0.000 0.195 319 E C 1.137 177.758 176.600 0.035 0.000 1.039 319 E CA 0.534 56.960 56.400 0.044 0.000 0.881 319 E CB 0.138 29.860 29.700 0.036 0.000 0.970 319 E HN 0.072 nan 8.360 nan 0.000 0.486 320 G N 1.710 110.529 108.800 0.031 0.000 2.153 320 G HA2 -0.359 3.325 3.960 -0.460 0.000 0.252 320 G HA3 -0.359 3.325 3.960 -0.460 0.000 0.252 320 G C 0.885 175.792 174.900 0.012 0.000 0.994 320 G CA 0.877 45.991 45.100 0.022 0.000 0.698 320 G HN 0.493 nan 8.290 nan 0.000 0.521 321 T N -2.982 111.575 114.554 0.006 0.000 3.086 321 T HA 0.640 4.715 4.350 -0.460 0.000 0.250 321 T C 1.064 175.763 174.700 -0.001 0.000 1.074 321 T CA 1.115 63.219 62.100 0.007 0.000 0.988 321 T CB 0.824 69.698 68.868 0.011 0.000 0.988 321 T HN 1.572 nan 8.240 nan 0.000 0.530 322 A N 1.507 124.316 122.820 -0.018 0.000 2.269 322 A HA 0.806 4.850 4.320 -0.460 0.000 0.302 322 A C 0.709 178.285 177.584 -0.013 0.000 1.266 322 A CA -0.662 51.359 52.037 -0.027 0.000 0.894 322 A CB -0.163 18.795 19.000 -0.069 0.000 1.147 322 A HN 0.673 nan 8.150 nan 0.000 0.537 323 A N 2.351 125.176 122.820 0.008 0.000 2.366 323 A HA 0.434 4.479 4.320 -0.460 0.000 0.249 323 A C 1.325 178.934 177.584 0.043 0.000 1.084 323 A CA -0.110 51.945 52.037 0.029 0.000 0.794 323 A CB 0.133 19.153 19.000 0.033 0.000 1.034 323 A HN 1.123 nan 8.150 nan 0.000 0.491 324 V N 1.074 121.041 119.914 0.088 0.000 2.490 324 V HA -0.203 3.642 4.120 -0.460 0.000 0.250 324 V C 2.262 178.437 176.094 0.135 0.000 1.061 324 V CA 2.509 64.893 62.300 0.140 0.000 1.064 324 V CB -1.134 30.877 31.823 0.313 0.000 0.670 324 V HN 0.976 nan 8.190 nan 0.000 0.461 325 E N 0.211 120.475 120.200 0.108 0.000 2.209 325 E HA -0.177 3.897 4.350 -0.460 0.000 0.196 325 E C 1.952 178.590 176.600 0.063 0.000 0.993 325 E CA 1.207 57.663 56.400 0.092 0.000 0.819 325 E CB -0.335 29.403 29.700 0.063 0.000 0.745 325 E HN 0.616 nan 8.360 nan 0.000 0.477 326 I N 0.345 120.940 120.570 0.042 0.000 2.315 326 I HA -0.244 3.650 4.170 -0.460 0.000 0.248 326 I C 1.981 178.107 176.117 0.014 0.000 1.117 326 I CA 1.137 62.449 61.300 0.020 0.000 1.404 326 I CB -0.551 37.456 38.000 0.013 0.000 1.071 326 I HN 0.089 nan 8.210 nan 0.000 0.419 327 T N 0.235 114.806 114.554 0.028 0.000 2.720 327 T HA -0.177 3.897 4.350 -0.460 0.000 0.268 327 T C 2.174 176.846 174.700 -0.047 0.000 1.037 327 T CA 1.856 63.968 62.100 0.019 0.000 1.144 327 T CB -0.207 68.682 68.868 0.035 0.000 0.864 327 T HN 0.279 nan 8.240 nan 0.000 0.444 328 S N 0.842 116.544 115.700 0.004 0.000 2.370 328 S HA -0.041 4.154 4.470 -0.460 0.000 0.226 328 S C 2.004 176.546 174.600 -0.096 0.000 1.033 328 S CA 0.896 59.074 58.200 -0.038 0.000 1.011 328 S CB -0.448 62.878 63.200 0.211 0.000 0.852 328 S HN 0.432 nan 8.310 nan 0.000 0.457 329 I N 1.193 121.741 120.570 -0.037 0.000 2.099 329 I HA -0.240 3.654 4.170 -0.460 0.000 0.239 329 I C 2.316 178.378 176.117 -0.091 0.000 1.066 329 I CA 1.170 62.442 61.300 -0.047 0.000 1.324 329 I CB -0.357 37.626 38.000 -0.029 0.000 1.037 329 I HN 0.314 nan 8.210 nan 0.000 0.401 330 M N 0.014 119.553 119.600 -0.101 0.000 2.254 330 M HA -0.113 4.091 4.480 -0.460 0.000 0.265 330 M C 2.166 178.364 176.300 -0.170 0.000 1.066 330 M CA 1.391 56.610 55.300 -0.135 0.000 1.123 330 M CB -1.191 31.334 32.600 -0.126 0.000 1.388 330 M HN 0.150 nan 8.290 nan 0.000 0.425 331 K N 0.774 121.051 120.400 -0.204 0.000 2.025 331 K HA -0.129 3.915 4.320 -0.460 0.000 0.207 331 K C 2.168 178.630 176.600 -0.231 0.000 1.049 331 K CA 1.284 57.420 56.287 -0.250 0.000 0.933 331 K CB -0.249 32.021 32.500 -0.384 0.000 0.714 331 K HN 0.253 nan 8.250 nan 0.000 0.438 332 R N 0.612 120.962 120.500 -0.251 0.000 2.073 332 R HA -0.159 3.906 4.340 -0.460 0.000 0.234 332 R C 2.118 178.366 176.300 -0.088 0.000 1.134 332 R CA 2.050 58.077 56.100 -0.122 0.000 0.952 332 R CB -0.272 29.997 30.300 -0.052 0.000 0.850 332 R HN 0.223 nan 8.270 nan 0.000 0.433 333 N N -0.324 118.315 118.700 -0.101 0.000 2.106 333 N HA -0.096 4.368 4.740 -0.460 0.000 0.188 333 N C 1.571 177.015 175.510 -0.109 0.000 1.029 333 N CA 1.927 54.921 53.050 -0.094 0.000 0.848 333 N CB -0.046 38.382 38.487 -0.099 0.000 1.007 333 N HN 0.040 nan 8.380 nan 0.000 0.423 334 S N -0.615 115.003 115.700 -0.135 0.000 2.353 334 S HA -0.162 4.032 4.470 -0.460 0.000 0.222 334 S C 2.217 176.754 174.600 -0.105 0.000 1.035 334 S CA 1.278 59.393 58.200 -0.140 0.000 1.025 334 S CB -0.654 62.441 63.200 -0.174 0.000 0.902 334 S HN 0.550 nan 8.310 nan 0.000 0.440 335 C N 1.165 120.411 119.300 -0.090 0.000 2.446 335 C HA 0.022 4.206 4.460 -0.460 0.000 0.277 335 C C 2.940 177.900 174.990 -0.050 0.000 1.275 335 C CA 0.513 59.494 59.018 -0.061 0.000 1.727 335 C CB -1.743 25.970 27.740 -0.045 0.000 2.010 335 C HN 0.739 nan 8.230 nan 0.000 0.486 336 G N 0.455 109.225 108.800 -0.050 0.000 2.404 336 G HA2 -0.160 3.525 3.960 -0.460 0.000 0.215 336 G HA3 -0.160 3.525 3.960 -0.460 0.000 0.215 336 G C 1.722 176.592 174.900 -0.051 0.000 1.174 336 G CA 0.618 45.693 45.100 -0.041 0.000 0.780 336 G HN 0.446 nan 8.290 nan 0.000 0.537 337 K N 0.960 121.320 120.400 -0.067 0.000 2.103 337 K HA 0.127 4.172 4.320 -0.460 0.000 0.204 337 K C 2.852 179.406 176.600 -0.077 0.000 1.052 337 K CA 1.002 57.243 56.287 -0.077 0.000 0.945 337 K CB -0.610 31.833 32.500 -0.095 0.000 0.722 337 K HN 0.257 nan 8.250 nan 0.000 0.443 338 A N 1.694 124.468 122.820 -0.077 0.000 1.908 338 A HA -0.165 3.879 4.320 -0.460 0.000 0.218 338 A C 2.211 179.762 177.584 -0.055 0.000 1.181 338 A CA 1.276 53.270 52.037 -0.072 0.000 0.627 338 A CB -0.569 18.389 19.000 -0.070 0.000 0.818 338 A HN 0.207 nan 8.150 nan 0.000 0.445 339 L N 0.250 121.447 121.223 -0.043 0.000 2.017 339 L HA -0.163 3.902 4.340 -0.460 0.000 0.208 339 L C 1.690 178.540 176.870 -0.032 0.000 1.073 339 L CA 2.511 57.333 54.840 -0.030 0.000 0.745 339 L CB -0.812 41.233 42.059 -0.023 0.000 0.894 339 L HN 0.361 nan 8.230 nan 0.000 0.432 340 D N -0.211 120.165 120.400 -0.039 0.000 2.116 340 D HA -0.236 4.128 4.640 -0.460 0.000 0.193 340 D C 2.339 178.613 176.300 -0.044 0.000 0.998 340 D CA 2.037 56.013 54.000 -0.040 0.000 0.836 340 D CB -0.206 40.566 40.800 -0.046 0.000 0.951 340 D HN 0.442 nan 8.370 nan 0.000 0.449 341 I N 1.140 121.677 120.570 -0.054 0.000 2.179 341 I HA -0.256 3.638 4.170 -0.460 0.000 0.242 341 I C 2.519 178.613 176.117 -0.039 0.000 1.088 341 I CA 1.053 62.321 61.300 -0.054 0.000 1.357 341 I CB -0.220 37.737 38.000 -0.071 0.000 1.051 341 I HN -0.073 nan 8.210 nan 0.000 0.409 342 A N 0.793 123.589 122.820 -0.039 0.000 1.908 342 A HA -0.223 3.821 4.320 -0.460 0.000 0.218 342 A C 2.379 179.944 177.584 -0.033 0.000 1.181 342 A CA 1.624 53.642 52.037 -0.032 0.000 0.627 342 A CB -0.571 18.418 19.000 -0.018 0.000 0.818 342 A HN 0.325 nan 8.150 nan 0.000 0.445 343 R N -1.420 119.063 120.500 -0.028 0.000 2.092 343 R HA -0.038 4.026 4.340 -0.460 0.000 0.231 343 R C 2.064 178.346 176.300 -0.029 0.000 1.119 343 R CA 1.230 57.315 56.100 -0.025 0.000 0.970 343 R CB -0.446 29.844 30.300 -0.018 0.000 0.864 343 R HN 0.453 nan 8.270 nan 0.000 0.440 344 L N 0.619 121.825 121.223 -0.030 0.000 2.046 344 L HA -0.090 3.974 4.340 -0.460 0.000 0.208 344 L C 2.226 179.078 176.870 -0.031 0.000 1.077 344 L CA 1.867 56.692 54.840 -0.026 0.000 0.747 344 L CB -0.621 41.423 42.059 -0.026 0.000 0.896 344 L HN 0.140 nan 8.230 nan 0.000 0.432 345 A N -0.612 122.185 122.820 -0.039 0.000 1.877 345 A HA -0.250 3.794 4.320 -0.460 0.000 0.216 345 A C 2.415 179.918 177.584 -0.135 0.000 1.186 345 A CA 1.734 53.731 52.037 -0.066 0.000 0.620 345 A CB -0.594 18.372 19.000 -0.056 0.000 0.822 345 A HN 0.425 nan 8.150 nan 0.000 0.443 346 R N 0.660 121.089 120.500 -0.117 0.000 2.091 346 R HA -0.144 3.921 4.340 -0.460 0.000 0.238 346 R C 1.035 177.269 176.300 -0.110 0.000 1.136 346 R CA 2.184 58.201 56.100 -0.138 0.000 0.959 346 R CB -0.788 29.473 30.300 -0.066 0.000 0.856 346 R HN 0.463 nan 8.270 nan 0.000 0.437 347 D N -0.411 119.953 120.400 -0.060 0.000 2.348 347 D HA -0.075 4.289 4.640 -0.460 0.000 0.216 347 D C 1.507 177.790 176.300 -0.029 0.000 0.970 347 D CA 0.907 54.890 54.000 -0.028 0.000 0.889 347 D CB -0.037 40.757 40.800 -0.010 0.000 0.912 347 D HN 0.371 nan 8.370 nan 0.000 0.524 348 M N -0.222 119.341 119.600 -0.061 0.000 2.492 348 M HA 0.045 4.249 4.480 -0.460 0.000 0.262 348 M C 0.364 176.605 176.300 -0.097 0.000 1.090 348 M CA 0.499 55.776 55.300 -0.039 0.000 1.110 348 M CB 0.316 32.901 32.600 -0.025 0.000 1.407 348 M HN -0.154 nan 8.290 nan 0.000 0.470 349 L N -0.314 120.761 121.223 -0.247 0.000 2.276 349 L HA 0.329 4.393 4.340 -0.460 0.000 0.286 349 L C 1.232 178.090 176.870 -0.021 0.000 1.061 349 L CA -0.549 54.055 54.840 -0.393 0.000 0.807 349 L CB 0.940 42.539 42.059 -0.767 0.000 1.177 349 L HN 0.133 nan 8.230 nan 0.000 0.429 350 G N 1.931 110.811 108.800 0.132 0.000 3.088 350 G HA2 0.211 3.895 3.960 -0.460 0.000 0.217 350 G HA3 0.211 3.895 3.960 -0.460 0.000 0.217 350 G C 0.671 175.699 174.900 0.214 0.000 1.159 350 G CA 0.387 45.590 45.100 0.172 0.000 0.760 350 G HN 0.756 nan 8.290 nan 0.000 0.550 351 G N 0.017 109.033 108.800 0.361 0.000 2.582 351 G HA2 0.365 4.049 3.960 -0.460 0.000 0.232 351 G HA3 0.365 4.049 3.960 -0.460 0.000 0.232 351 G C -0.239 174.683 174.900 0.037 0.000 1.458 351 G CA -0.479 44.775 45.100 0.256 0.000 1.062 351 G HN 0.176 nan 8.290 nan 0.000 0.566 352 N N -1.624 116.790 118.700 -0.477 0.000 2.679 352 N HA 0.343 4.807 4.740 -0.460 0.000 0.240 352 N C 0.447 175.415 175.510 -0.903 0.000 1.537 352 N CA 0.783 53.430 53.050 -0.671 0.000 0.793 352 N CB 0.215 38.552 38.487 -0.249 0.000 1.391 352 N HN 1.302 nan 8.380 nan 0.000 0.524 353 G N 0.515 108.222 108.800 -1.821 0.000 2.213 353 G HA2 -0.253 3.431 3.960 -0.460 0.000 0.226 353 G HA3 -0.253 3.431 3.960 -0.460 0.000 0.226 353 G C 0.871 175.562 174.900 -0.348 0.000 0.992 353 G CA 0.380 44.960 45.100 -0.868 0.000 0.632 353 G HN 0.328 nan 8.290 nan 0.000 0.511 354 I N 1.574 121.979 120.570 -0.275 0.000 2.296 354 I HA 0.133 4.027 4.170 -0.460 0.000 0.242 354 I C 1.793 177.939 176.117 0.048 0.000 1.087 354 I CA 1.113 62.371 61.300 -0.069 0.000 1.393 354 I CB -1.659 36.312 38.000 -0.050 0.000 1.093 354 I HN 0.186 nan 8.210 nan 0.000 0.421 355 S N 1.794 117.580 115.700 0.144 0.000 2.584 355 S HA 0.001 4.196 4.470 -0.460 0.000 0.270 355 S C 0.977 175.710 174.600 0.222 0.000 1.346 355 S CA -0.478 57.844 58.200 0.203 0.000 1.018 355 S CB 0.955 64.315 63.200 0.266 0.000 0.899 355 S HN 0.240 nan 8.310 nan 0.000 0.542 356 D N 1.857 122.342 120.400 0.143 0.000 2.172 356 D HA -0.172 4.192 4.640 -0.460 0.000 0.196 356 D C 2.053 178.396 176.300 0.071 0.000 0.999 356 D CA 1.285 55.343 54.000 0.098 0.000 0.856 356 D CB -0.239 40.607 40.800 0.076 0.000 0.934 356 D HN 0.759 nan 8.370 nan 0.000 0.453 357 E N 0.513 120.743 120.200 0.051 0.000 2.273 357 E HA -0.215 3.859 4.350 -0.460 0.000 0.198 357 E C 1.557 177.975 176.600 -0.303 0.000 1.002 357 E CA 0.719 57.035 56.400 -0.140 0.000 0.828 357 E CB -0.824 28.704 29.700 -0.286 0.000 0.747 357 E HN 0.350 nan 8.360 nan 0.000 0.491 358 F N 1.659 121.574 119.950 -0.058 0.000 2.802 358 F HA 0.203 4.446 4.527 -0.474 0.000 0.300 358 F C 2.398 178.139 175.800 -0.097 0.000 1.168 358 F CA 0.571 58.526 58.000 -0.076 0.000 1.433 358 F CB -0.245 38.718 39.000 -0.062 0.000 1.115 358 F HN 0.132 nan 8.300 nan 0.000 0.582 359 G N 0.173 108.969 108.800 -0.005 0.000 2.545 359 G HA2 -0.282 3.402 3.960 -0.460 0.000 0.222 359 G HA3 -0.282 3.402 3.960 -0.460 0.000 0.222 359 G C 1.874 176.736 174.900 -0.065 0.000 1.126 359 G CA 1.345 46.401 45.100 -0.073 0.000 0.754 359 G HN 0.278 nan 8.290 nan 0.000 0.583 360 V N 1.234 121.111 119.914 -0.062 0.000 2.392 360 V HA -0.168 3.676 4.120 -0.460 0.000 0.249 360 V C 3.262 179.326 176.094 -0.049 0.000 1.059 360 V CA 2.120 64.392 62.300 -0.047 0.000 1.051 360 V CB -0.696 31.023 31.823 -0.172 0.000 0.658 360 V HN 0.512 nan 8.190 nan 0.000 0.455 361 A N -0.364 122.423 122.820 -0.055 0.000 2.014 361 A HA -0.173 3.872 4.320 -0.460 0.000 0.218 361 A C 2.379 179.903 177.584 -0.100 0.000 1.163 361 A CA 1.593 53.628 52.037 -0.005 0.000 0.652 361 A CB -0.461 18.624 19.000 0.141 0.000 0.808 361 A HN 0.524 nan 8.150 nan 0.000 0.449 362 R N -1.201 119.139 120.500 -0.266 0.000 2.062 362 R HA -0.140 3.924 4.340 -0.460 0.000 0.229 362 R C 2.032 178.095 176.300 -0.395 0.000 1.128 362 R CA 1.421 57.160 56.100 -0.602 0.000 0.960 362 R CB -0.487 29.213 30.300 -0.999 0.000 0.855 362 R HN 0.590 nan 8.270 nan 0.000 0.432 363 H N 0.607 119.551 119.070 -0.210 0.000 2.352 363 H HA -0.163 4.262 4.556 -0.218 0.000 0.299 363 H C 2.063 177.342 175.328 -0.082 0.000 1.097 363 H CA 1.654 57.627 56.048 -0.125 0.000 1.311 363 H CB -0.180 29.526 29.762 -0.095 0.000 1.377 363 H HN 0.194 nan 8.280 nan 0.000 0.504 364 L N 1.310 122.559 121.223 0.042 0.000 1.989 364 L HA -0.155 3.910 4.340 -0.460 0.000 0.211 364 L C 2.675 179.558 176.870 0.022 0.000 1.071 364 L CA 1.735 56.588 54.840 0.022 0.000 0.749 364 L CB -1.052 41.012 42.059 0.008 0.000 0.890 364 L HN 0.174 nan 8.230 nan 0.000 0.431 365 V N -2.223 117.705 119.914 0.023 0.000 2.515 365 V HA -0.173 3.672 4.120 -0.460 0.000 0.250 365 V C 2.361 178.494 176.094 0.066 0.000 1.058 365 V CA 1.779 64.115 62.300 0.060 0.000 1.064 365 V CB -1.275 30.624 31.823 0.126 0.000 0.675 365 V HN 0.468 nan 8.190 nan 0.000 0.461 366 N N 1.405 120.142 118.700 0.062 0.000 2.043 366 N HA -0.089 4.375 4.740 -0.460 0.000 0.193 366 N C 1.768 177.300 175.510 0.038 0.000 1.037 366 N CA 2.180 55.269 53.050 0.063 0.000 0.851 366 N CB -0.661 37.856 38.487 0.049 0.000 1.027 366 N HN 0.515 nan 8.380 nan 0.000 0.422 367 L N 1.139 122.383 121.223 0.035 0.000 2.201 367 L HA -0.082 3.983 4.340 -0.460 0.000 0.212 367 L C 2.010 178.882 176.870 0.004 0.000 1.105 367 L CA 0.904 55.754 54.840 0.017 0.000 0.775 367 L CB -0.313 41.753 42.059 0.011 0.000 0.913 367 L HN 0.190 nan 8.230 nan 0.000 0.440 368 E N -0.360 119.844 120.200 0.006 0.000 2.150 368 E HA -0.162 3.912 4.350 -0.460 0.000 0.193 368 E C 2.225 178.812 176.600 -0.022 0.000 0.985 368 E CA 1.133 57.530 56.400 -0.005 0.000 0.814 368 E CB 0.060 29.761 29.700 0.001 0.000 0.752 368 E HN 0.319 nan 8.360 nan 0.000 0.466 369 V N 0.411 120.310 119.914 -0.025 0.000 2.346 369 V HA -0.177 3.667 4.120 -0.460 0.000 0.244 369 V C 2.294 178.360 176.094 -0.046 0.000 1.037 369 V CA 0.971 63.235 62.300 -0.061 0.000 1.029 369 V CB -0.286 31.493 31.823 -0.072 0.000 0.663 369 V HN 0.110 nan 8.190 nan 0.000 0.454 370 V N 0.784 120.687 119.914 -0.018 0.000 2.332 370 V HA -0.287 3.558 4.120 -0.460 0.000 0.248 370 V C 2.285 178.377 176.094 -0.004 0.000 1.055 370 V CA 2.187 64.483 62.300 -0.006 0.000 1.038 370 V CB -0.866 30.959 31.823 0.004 0.000 0.651 370 V HN 0.599 nan 8.190 nan 0.000 0.450 371 N N 0.307 119.003 118.700 -0.007 0.000 2.443 371 N HA -0.114 4.350 4.740 -0.460 0.000 0.184 371 N C 1.591 177.102 175.510 0.002 0.000 1.037 371 N CA 1.794 54.844 53.050 -0.000 0.000 0.896 371 N CB 0.036 38.520 38.487 -0.005 0.000 0.959 371 N HN 0.732 nan 8.380 nan 0.000 0.442 372 T N -4.353 110.191 114.554 -0.017 0.000 3.134 372 T HA 0.210 4.284 4.350 -0.460 0.000 0.260 372 T C 0.729 175.411 174.700 -0.029 0.000 1.027 372 T CA -0.439 61.645 62.100 -0.028 0.000 0.913 372 T CB -0.876 67.958 68.868 -0.057 0.000 1.046 372 T HN 0.159 nan 8.240 nan 0.000 0.553 378 D N 1.116 121.513 120.400 -0.005 0.000 2.745 378 D HA -0.148 4.216 4.640 -0.460 0.000 0.225 378 D C 1.550 177.838 176.300 -0.019 0.000 1.212 378 D CA 1.015 55.020 54.000 0.008 0.000 0.632 378 D CB -1.656 39.154 40.800 0.016 0.000 0.994 378 D HN 1.074 nan 8.370 nan 0.000 0.407 379 I N -2.510 118.007 120.570 -0.087 0.000 2.493 379 I HA -0.155 3.740 4.170 -0.460 0.000 0.254 379 I C 2.072 178.087 176.117 -0.170 0.000 1.160 379 I CA 1.079 62.289 61.300 -0.151 0.000 1.445 379 I CB -0.467 37.407 38.000 -0.210 0.000 1.086 379 I HN 0.152 nan 8.210 nan 0.000 0.433 380 H N 1.629 120.711 119.070 0.021 0.000 2.389 380 H HA 0.108 4.388 4.556 -0.460 0.000 0.299 380 H C 2.409 177.745 175.328 0.013 0.000 1.081 380 H CA 1.594 57.656 56.048 0.023 0.000 1.345 380 H CB -0.280 29.494 29.762 0.020 0.000 1.393 380 H HN 0.509 nan 8.280 nan 0.000 0.520 381 A N 1.377 124.259 122.820 0.103 0.000 1.933 381 A HA -0.107 3.937 4.320 -0.460 0.000 0.218 381 A C 2.694 180.297 177.584 0.033 0.000 1.175 381 A CA 0.996 53.066 52.037 0.055 0.000 0.628 381 A CB -0.824 18.196 19.000 0.034 0.000 0.814 381 A HN 0.255 nan 8.150 nan 0.000 0.444 382 L N -0.741 120.491 121.223 0.015 0.000 2.056 382 L HA -0.167 3.898 4.340 -0.460 0.000 0.207 382 L C 2.474 179.346 176.870 0.003 0.000 1.078 382 L CA 1.211 56.051 54.840 -0.000 0.000 0.749 382 L CB -0.618 41.431 42.059 -0.017 0.000 0.901 382 L HN 0.357 nan 8.230 nan 0.000 0.433 383 I N -0.014 120.563 120.570 0.011 0.000 2.151 383 I HA -0.345 3.549 4.170 -0.460 0.000 0.243 383 I C 2.440 178.579 176.117 0.036 0.000 1.080 383 I CA 1.549 62.865 61.300 0.027 0.000 1.339 383 I CB -0.268 37.774 38.000 0.071 0.000 1.039 383 I HN 0.219 nan 8.210 nan 0.000 0.409 384 L N 0.043 121.295 121.223 0.047 0.000 2.093 384 L HA -0.084 3.980 4.340 -0.460 0.000 0.208 384 L C 2.699 179.581 176.870 0.020 0.000 1.085 384 L CA 1.387 56.249 54.840 0.037 0.000 0.755 384 L CB -1.164 40.919 42.059 0.039 0.000 0.904 384 L HN 0.315 nan 8.230 nan 0.000 0.435 385 G N -0.308 108.502 108.800 0.016 0.000 2.418 385 G HA2 -0.272 3.413 3.960 -0.460 0.000 0.217 385 G HA3 -0.272 3.413 3.960 -0.460 0.000 0.217 385 G C 1.779 176.681 174.900 0.003 0.000 1.158 385 G CA 0.496 45.600 45.100 0.007 0.000 0.771 385 G HN 0.206 nan 8.290 nan 0.000 0.545 386 R N 0.518 121.018 120.500 0.002 0.000 2.075 386 R HA 0.034 4.098 4.340 -0.460 0.000 0.232 386 R C 2.834 179.134 176.300 -0.001 0.000 1.126 386 R CA 1.292 57.390 56.100 -0.004 0.000 0.963 386 R CB -0.345 29.949 30.300 -0.010 0.000 0.858 386 R HN 0.301 nan 8.270 nan 0.000 0.435 387 A N 0.393 123.216 122.820 0.005 0.000 2.067 387 A HA -0.150 3.894 4.320 -0.460 0.000 0.219 387 A C 1.881 179.468 177.584 0.005 0.000 1.158 387 A CA 1.050 53.091 52.037 0.007 0.000 0.661 387 A CB -0.175 18.834 19.000 0.015 0.000 0.801 387 A HN 0.443 nan 8.150 nan 0.000 0.452 388 Q N -1.361 118.441 119.800 0.005 0.000 2.302 388 Q HA -0.050 4.014 4.340 -0.460 0.000 0.202 388 Q C 1.974 177.974 176.000 0.001 0.000 0.936 388 Q CA 1.542 57.347 55.803 0.003 0.000 0.886 388 Q CB 0.158 28.898 28.738 0.003 0.000 0.986 388 Q HN 0.845 nan 8.270 nan 0.000 0.487 389 T N -5.490 109.064 114.554 -0.000 0.000 2.969 389 T HA 0.284 4.358 4.350 -0.460 0.000 0.250 389 T C 1.401 176.099 174.700 -0.003 0.000 1.021 389 T CA 0.597 62.696 62.100 -0.002 0.000 1.003 389 T CB 0.874 69.741 68.868 -0.002 0.000 1.040 389 T HN 0.321 nan 8.240 nan 0.000 0.492 390 G N 1.536 110.333 108.800 -0.004 0.000 2.184 390 G HA2 -0.212 3.472 3.960 -0.460 0.000 0.264 390 G HA3 -0.212 3.472 3.960 -0.460 0.000 0.264 390 G C -0.071 174.824 174.900 -0.009 0.000 0.975 390 G CA 0.372 45.468 45.100 -0.007 0.000 0.642 390 G HN 0.667 nan 8.290 nan 0.000 0.536 391 I N 0.797 121.363 120.570 -0.008 0.000 2.404 391 I HA 0.396 4.291 4.170 -0.460 0.000 0.293 391 I C 0.336 176.447 176.117 -0.011 0.000 0.992 391 I CA -0.841 60.453 61.300 -0.009 0.000 1.149 391 I CB 1.881 39.877 38.000 -0.007 0.000 1.315 391 I HN 0.086 nan 8.210 nan 0.000 0.446 392 Q N 5.489 125.281 119.800 -0.014 0.000 2.261 392 Q HA 0.522 4.586 4.340 -0.460 0.000 0.252 392 Q C -0.459 175.532 176.000 -0.014 0.000 0.915 392 Q CA -0.265 55.528 55.803 -0.017 0.000 0.915 392 Q CB 1.843 30.568 28.738 -0.021 0.000 1.204 392 Q HN 0.831 nan 8.270 nan 0.000 0.421 393 A N 3.601 126.412 122.820 -0.014 0.000 2.609 393 A HA 0.483 4.527 4.320 -0.460 0.000 0.286 393 A C 0.121 177.696 177.584 -0.015 0.000 1.138 393 A CA -0.035 51.995 52.037 -0.012 0.000 0.960 393 A CB -0.438 18.557 19.000 -0.009 0.000 1.208 393 A HN 0.655 nan 8.150 nan 0.000 0.541 394 F N 0.000 119.938 119.950 -0.020 0.000 2.286 394 F HA 0.000 4.251 4.527 -0.460 0.000 0.279 394 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 394 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 394 F HN 0.000 nan 8.300 nan 0.000 0.574