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 1g2p_1_A DATA FIRST_RESID 5 DATA SEQUENCE SYAQELKLAL HQYPNFPSEG ILFEDFLPIF RNPGLFQKLI DAFKLHLEEA DATA SEQUENCE FPEVKIDYIV GLESRGFLFG PTLALALGVG FVPVRKAGKL PGECFKATYE DATA SEQUENCE XXXXSDLFEI QKNAIPAGSN VIIVDDIIAT GGSAAAAGEL VEQLEANLLE DATA SEQUENCE YNFVMELDFL KGRSKLNAPV FTLL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.689 174.600 0.149 0.000 1.055 5 S CA 0.000 58.214 58.200 0.024 0.000 1.107 5 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 6 Y N 2.616 122.902 120.300 -0.024 0.000 2.181 6 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 6 Y C 3.270 179.140 175.900 -0.050 0.000 1.146 6 Y CA 0.749 58.827 58.100 -0.036 0.000 1.164 6 Y CB -0.393 38.044 38.460 -0.039 0.000 0.982 6 Y HN 0.610 nan 8.280 nan 0.000 0.515 7 A N 0.506 123.397 122.820 0.119 0.000 1.917 7 A HA -0.300 4.021 4.320 0.000 0.000 0.219 7 A C 2.042 179.633 177.584 0.012 0.000 1.182 7 A CA 2.024 54.075 52.037 0.024 0.000 0.633 7 A CB -0.796 18.202 19.000 -0.003 0.000 0.819 7 A HN 0.538 nan 8.150 nan 0.000 0.448 8 Q N -1.148 118.668 119.800 0.027 0.000 2.050 8 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 8 Q C 2.153 178.159 176.000 0.010 0.000 0.980 8 Q CA 1.608 57.419 55.803 0.014 0.000 0.840 8 Q CB -0.210 28.540 28.738 0.020 0.000 0.898 8 Q HN 0.856 nan 8.270 nan 0.000 0.424 9 E N 0.705 120.918 120.200 0.023 0.000 2.110 9 E HA -0.156 4.194 4.350 0.000 0.000 0.193 9 E C 1.989 178.572 176.600 -0.029 0.000 0.988 9 E CA 0.523 56.922 56.400 -0.001 0.000 0.804 9 E CB 0.068 29.767 29.700 -0.001 0.000 0.745 9 E HN 0.284 nan 8.360 nan 0.000 0.458 10 L N 0.399 121.602 121.223 -0.034 0.000 2.056 10 L HA -0.155 4.185 4.340 0.000 0.000 0.207 10 L C 2.450 179.293 176.870 -0.044 0.000 1.078 10 L CA 1.124 55.927 54.840 -0.061 0.000 0.749 10 L CB -0.281 41.736 42.059 -0.071 0.000 0.901 10 L HN 0.023 nan 8.230 nan 0.000 0.433 11 K N 0.309 120.692 120.400 -0.029 0.000 2.063 11 K HA -0.158 4.162 4.320 0.000 0.000 0.208 11 K C 2.070 178.663 176.600 -0.012 0.000 1.048 11 K CA 1.205 57.479 56.287 -0.021 0.000 0.928 11 K CB -0.244 32.245 32.500 -0.018 0.000 0.713 11 K HN 0.243 nan 8.250 nan 0.000 0.442 12 L N 0.344 121.561 121.223 -0.010 0.000 2.201 12 L HA -0.133 4.207 4.340 0.000 0.000 0.212 12 L C 2.373 179.247 176.870 0.007 0.000 1.105 12 L CA 0.771 55.612 54.840 0.002 0.000 0.775 12 L CB -0.392 41.668 42.059 0.001 0.000 0.913 12 L HN 0.205 nan 8.230 nan 0.000 0.440 13 A N -0.375 122.430 122.820 -0.025 0.000 2.119 13 A HA 0.120 4.440 4.320 0.000 0.000 0.216 13 A C 1.165 178.682 177.584 -0.111 0.000 1.152 13 A CA 0.083 52.081 52.037 -0.063 0.000 0.708 13 A CB -0.321 18.618 19.000 -0.101 0.000 0.805 13 A HN 0.228 nan 8.150 nan 0.000 0.460 14 L N 0.060 121.259 121.223 -0.040 0.000 2.467 14 L HA 0.195 4.535 4.340 0.000 0.000 0.270 14 L C 0.024 176.948 176.870 0.090 0.000 1.205 14 L CA 0.020 54.851 54.840 -0.015 0.000 0.828 14 L CB 0.188 42.255 42.059 0.013 0.000 1.101 14 L HN 0.376 nan 8.230 nan 0.000 0.479 15 H N 1.005 120.093 119.070 0.030 0.000 2.529 15 H HA 0.332 4.888 4.556 -0.000 0.000 0.348 15 H C -0.921 174.347 175.328 -0.099 0.000 1.079 15 H CA -0.860 55.154 56.048 -0.057 0.000 1.198 15 H CB 1.865 31.628 29.762 0.002 0.000 1.521 15 H HN 0.550 nan 8.280 nan 0.000 0.514 16 Q N 2.338 122.070 119.800 -0.113 0.000 2.230 16 Q HA 0.292 4.632 4.340 0.000 0.000 0.253 16 Q C -1.307 174.523 176.000 -0.283 0.000 0.919 16 Q CA -0.681 55.074 55.803 -0.080 0.000 0.908 16 Q CB 1.876 30.591 28.738 -0.039 0.000 1.245 16 Q HN 0.551 nan 8.270 nan 0.000 0.437 17 Y N 2.208 122.612 120.300 0.174 0.000 2.349 17 Y HA 0.277 4.827 4.550 0.000 0.000 0.324 17 Y C -2.173 173.859 175.900 0.220 0.000 1.005 17 Y CA -2.412 55.799 58.100 0.184 0.000 1.240 17 Y CB 1.421 39.996 38.460 0.192 0.000 1.117 17 Y HN 0.457 nan 8.280 nan 0.000 0.463 18 P HA -0.024 nan 4.420 nan 0.000 0.271 18 P C -0.337 177.095 177.300 0.221 0.000 1.216 18 P CA 0.145 63.360 63.100 0.192 0.000 0.776 18 P CB 0.777 32.541 31.700 0.106 0.000 0.881 19 N N 0.371 119.180 118.700 0.183 0.000 2.696 19 N HA -0.247 4.493 4.740 0.000 0.000 0.249 19 N C 0.459 176.067 175.510 0.163 0.000 1.090 19 N CA 0.567 53.700 53.050 0.138 0.000 0.716 19 N CB -1.780 36.760 38.487 0.088 0.000 1.020 19 N HN 0.463 nan 8.380 nan 0.000 0.548 20 F N 2.047 122.064 119.950 0.112 0.000 2.025 20 F HA 0.074 4.601 4.527 0.000 0.000 0.291 20 F C -0.436 175.334 175.800 -0.050 0.000 1.150 20 F CA 1.341 59.356 58.000 0.025 0.000 1.166 20 F CB -1.525 37.471 39.000 -0.007 0.000 0.995 20 F HN -0.052 nan 8.300 nan 0.000 0.474 21 P HA -0.119 nan 4.420 nan 0.000 0.216 21 P C -0.215 176.823 177.300 -0.437 0.000 1.167 21 P CA 2.608 65.278 63.100 -0.716 0.000 0.914 21 P CB -0.120 31.447 31.700 -0.221 0.000 0.793 22 S N -5.731 109.852 115.700 -0.196 0.000 2.636 22 S HA 0.550 5.021 4.470 0.000 0.000 0.268 22 S C -0.638 173.944 174.600 -0.030 0.000 1.159 22 S CA -0.636 57.497 58.200 -0.112 0.000 0.815 22 S CB 0.328 63.474 63.200 -0.089 0.000 1.130 22 S HN 0.172 nan 8.310 nan 0.000 0.471 23 E N -0.376 119.814 120.200 -0.016 0.000 2.653 23 E HA 0.377 4.727 4.350 0.000 0.000 0.264 23 E C 1.566 178.181 176.600 0.025 0.000 0.949 23 E CA 0.963 57.368 56.400 0.009 0.000 0.953 23 E CB -1.460 28.242 29.700 0.002 0.000 0.925 23 E HN 2.491 nan 8.360 nan 0.000 0.475 24 G N 0.123 108.942 108.800 0.032 0.000 2.609 24 G HA2 -0.070 3.891 3.960 0.000 0.000 0.235 24 G HA3 -0.070 3.891 3.960 0.000 0.000 0.235 24 G C 1.228 176.167 174.900 0.065 0.000 1.177 24 G CA 1.143 46.262 45.100 0.032 0.000 0.707 24 G HN 2.344 nan 8.290 nan 0.000 0.513 25 I N 1.711 122.339 120.570 0.095 0.000 2.680 25 I HA 0.693 4.863 4.170 0.000 0.000 0.286 25 I C 0.757 176.998 176.117 0.207 0.000 1.144 25 I CA 0.420 61.815 61.300 0.158 0.000 1.370 25 I CB -0.157 37.921 38.000 0.130 0.000 1.420 25 I HN 0.917 nan 8.210 nan 0.000 0.540 26 L N 7.403 128.755 121.223 0.215 0.000 2.290 26 L HA 0.679 5.019 4.340 0.000 0.000 0.284 26 L C -0.455 176.615 176.870 0.334 0.000 1.078 26 L CA -0.308 54.672 54.840 0.234 0.000 0.815 26 L CB 0.879 43.020 42.059 0.138 0.000 1.162 26 L HN 0.625 nan 8.230 nan 0.000 0.435 27 F N 3.854 123.955 119.950 0.252 0.000 2.421 27 F HA 0.492 5.020 4.527 0.000 0.000 0.337 27 F C -0.141 175.803 175.800 0.240 0.000 1.105 27 F CA -0.538 57.629 58.000 0.278 0.000 1.049 27 F CB 1.296 40.553 39.000 0.427 0.000 1.139 27 F HN 0.571 nan 8.300 nan 0.000 0.479 28 E N 3.637 123.448 120.200 -0.648 0.000 2.102 28 E HA 0.161 4.511 4.350 0.000 0.000 0.263 28 E C -1.610 174.591 176.600 -0.665 0.000 0.894 28 E CA -0.459 55.688 56.400 -0.420 0.000 0.746 28 E CB 0.584 30.117 29.700 -0.278 0.000 1.129 28 E HN 0.449 nan 8.360 nan 0.000 0.416 29 D N 3.981 124.297 120.400 -0.139 0.000 2.347 29 D HA 0.039 4.680 4.640 0.000 0.000 0.235 29 D C 0.237 176.682 176.300 0.243 0.000 1.149 29 D CA -0.474 53.616 54.000 0.149 0.000 0.850 29 D CB 0.188 41.282 40.800 0.489 0.000 1.061 29 D HN 0.586 nan 8.370 nan 0.000 0.487 30 F N 2.299 122.267 119.950 0.030 0.000 2.765 30 F HA 0.197 4.724 4.527 0.000 0.000 0.302 30 F C 0.996 176.874 175.800 0.129 0.000 1.111 30 F CA -0.580 57.442 58.000 0.037 0.000 1.359 30 F CB 0.005 39.038 39.000 0.055 0.000 1.097 30 F HN 0.183 nan 8.300 nan 0.000 0.577 31 L N 1.230 122.652 121.223 0.332 0.000 2.129 31 L HA -0.124 4.216 4.340 0.000 0.000 0.212 31 L C -0.606 176.285 176.870 0.035 0.000 1.087 31 L CA 1.289 56.216 54.840 0.145 0.000 0.757 31 L CB -2.026 40.118 42.059 0.142 0.000 0.896 31 L HN 0.144 nan 8.230 nan 0.000 0.434 32 P HA -0.167 nan 4.420 nan 0.000 0.221 32 P C 1.748 178.947 177.300 -0.169 0.000 1.145 32 P CA 1.330 64.340 63.100 -0.150 0.000 0.795 32 P CB 0.035 31.523 31.700 -0.352 0.000 0.775 33 I N -2.120 118.292 120.570 -0.262 0.000 2.286 33 I HA -0.242 3.929 4.170 0.000 0.000 0.248 33 I C 1.709 177.508 176.117 -0.530 0.000 1.115 33 I CA 1.515 62.560 61.300 -0.425 0.000 1.392 33 I CB -0.546 37.078 38.000 -0.627 0.000 1.065 33 I HN -0.103 nan 8.210 nan 0.000 0.418 34 F N 0.540 120.242 119.950 -0.414 0.000 2.502 34 F HA -0.023 4.505 4.527 0.000 0.000 0.298 34 F C 2.401 178.058 175.800 -0.238 0.000 1.111 34 F CA 0.631 58.320 58.000 -0.519 0.000 1.445 34 F CB -0.446 38.151 39.000 -0.673 0.000 1.081 34 F HN -0.113 nan 8.300 nan 0.000 0.558 35 R N -0.242 120.247 120.500 -0.019 0.000 2.235 35 R HA -0.054 4.286 4.340 0.000 0.000 0.213 35 R C 0.456 176.761 176.300 0.009 0.000 1.059 35 R CA 0.576 56.679 56.100 0.005 0.000 0.997 35 R CB -0.281 30.017 30.300 -0.002 0.000 0.884 35 R HN 0.063 nan 8.270 nan 0.000 0.462 36 N N 0.741 119.433 118.700 -0.013 0.000 2.479 36 N HA 0.108 4.848 4.740 0.000 0.000 0.261 36 N C -2.029 173.504 175.510 0.039 0.000 0.979 36 N CA -2.138 50.912 53.050 -0.000 0.000 0.930 36 N CB 1.806 40.272 38.487 -0.034 0.000 1.172 36 N HN -0.180 nan 8.380 nan 0.000 0.499 37 P HA -0.075 nan 4.420 nan 0.000 0.219 37 P C 1.178 178.499 177.300 0.035 0.000 1.146 37 P CA 0.974 64.138 63.100 0.106 0.000 0.808 37 P CB 0.264 32.008 31.700 0.073 0.000 0.779 38 G N 0.383 109.176 108.800 -0.011 0.000 2.402 38 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 38 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 38 G C 1.708 176.545 174.900 -0.105 0.000 1.162 38 G CA 0.309 45.371 45.100 -0.063 0.000 0.777 38 G HN 0.224 nan 8.290 nan 0.000 0.539 39 L N -0.676 120.496 121.223 -0.085 0.000 2.109 39 L HA 0.102 4.442 4.340 0.000 0.000 0.207 39 L C 2.531 179.346 176.870 -0.092 0.000 1.086 39 L CA 0.662 55.425 54.840 -0.128 0.000 0.760 39 L CB -0.377 41.602 42.059 -0.133 0.000 0.910 39 L HN 0.297 nan 8.230 nan 0.000 0.437 40 F N 0.638 120.441 119.950 -0.245 0.000 2.102 40 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 40 F C 2.757 178.465 175.800 -0.152 0.000 1.105 40 F CA 1.189 59.031 58.000 -0.263 0.000 1.239 40 F CB 0.214 39.115 39.000 -0.165 0.000 0.991 40 F HN 0.109 nan 8.300 nan 0.000 0.474 41 Q N 1.301 121.043 119.800 -0.096 0.000 2.135 41 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 41 Q C 1.895 177.808 176.000 -0.145 0.000 0.981 41 Q CA 1.867 57.560 55.803 -0.184 0.000 0.856 41 Q CB -0.209 28.439 28.738 -0.149 0.000 0.902 41 Q HN 0.347 nan 8.270 nan 0.000 0.425 42 K N -0.514 119.748 120.400 -0.231 0.000 2.097 42 K HA -0.125 4.195 4.320 0.000 0.000 0.205 42 K C 2.006 178.538 176.600 -0.114 0.000 1.050 42 K CA 1.138 57.184 56.287 -0.401 0.000 0.938 42 K CB -0.234 31.816 32.500 -0.749 0.000 0.718 42 K HN 0.216 nan 8.250 nan 0.000 0.442 43 L N 1.226 122.413 121.223 -0.060 0.000 2.017 43 L HA -0.188 4.153 4.340 0.000 0.000 0.208 43 L C 1.939 178.907 176.870 0.163 0.000 1.073 43 L CA 1.472 56.316 54.840 0.007 0.000 0.745 43 L CB -0.206 41.862 42.059 0.015 0.000 0.894 43 L HN 0.093 nan 8.230 nan 0.000 0.432 44 I N -0.076 120.608 120.570 0.190 0.000 2.226 44 I HA -0.259 3.911 4.170 0.000 0.000 0.245 44 I C 2.151 178.402 176.117 0.223 0.000 1.100 44 I CA 1.315 62.765 61.300 0.251 0.000 1.374 44 I CB -1.537 36.495 38.000 0.052 0.000 1.057 44 I HN 0.331 nan 8.210 nan 0.000 0.413 45 D N 1.125 121.613 120.400 0.147 0.000 2.144 45 D HA -0.113 4.527 4.640 0.000 0.000 0.199 45 D C 2.286 178.712 176.300 0.210 0.000 0.984 45 D CA 1.540 55.650 54.000 0.183 0.000 0.834 45 D CB -0.074 40.873 40.800 0.245 0.000 0.955 45 D HN 0.305 nan 8.370 nan 0.000 0.465 46 A N 0.039 122.985 122.820 0.211 0.000 1.877 46 A HA -0.144 4.176 4.320 0.000 0.000 0.216 46 A C 2.170 179.826 177.584 0.120 0.000 1.186 46 A CA 0.992 53.104 52.037 0.125 0.000 0.620 46 A CB -1.056 17.960 19.000 0.027 0.000 0.822 46 A HN 0.201 nan 8.150 nan 0.000 0.443 47 F N -0.119 119.977 119.950 0.243 0.000 2.146 47 F HA -0.136 4.391 4.527 0.000 0.000 0.298 47 F C 2.388 178.305 175.800 0.195 0.000 1.096 47 F CA 1.726 59.892 58.000 0.276 0.000 1.275 47 F CB -0.022 39.174 39.000 0.326 0.000 1.008 47 F HN 0.183 nan 8.300 nan 0.000 0.480 48 K N 0.515 121.119 120.400 0.341 0.000 2.057 48 K HA -0.226 4.094 4.320 0.000 0.000 0.207 48 K C 2.062 178.731 176.600 0.115 0.000 1.049 48 K CA 1.328 57.734 56.287 0.199 0.000 0.931 48 K CB -0.377 32.214 32.500 0.151 0.000 0.714 48 K HN 0.170 nan 8.250 nan 0.000 0.440 49 L N 1.355 122.639 121.223 0.101 0.000 2.046 49 L HA -0.214 4.126 4.340 0.000 0.000 0.208 49 L C 2.430 179.285 176.870 -0.026 0.000 1.077 49 L CA 2.031 56.888 54.840 0.029 0.000 0.747 49 L CB -0.866 41.205 42.059 0.019 0.000 0.896 49 L HN 0.404 nan 8.230 nan 0.000 0.432 50 H N -0.415 118.608 119.070 -0.079 0.000 2.319 50 H HA -0.164 4.392 4.556 0.000 0.000 0.299 50 H C 2.131 177.353 175.328 -0.178 0.000 1.092 50 H CA 2.334 58.225 56.048 -0.262 0.000 1.302 50 H CB -0.028 29.345 29.762 -0.649 0.000 1.373 50 H HN 0.420 nan 8.280 nan 0.000 0.497 51 L N 0.563 121.618 121.223 -0.279 0.000 2.141 51 L HA -0.133 4.207 4.340 0.000 0.000 0.209 51 L C 2.570 179.389 176.870 -0.085 0.000 1.094 51 L CA 1.196 55.954 54.840 -0.137 0.000 0.763 51 L CB -0.272 41.864 42.059 0.128 0.000 0.908 51 L HN 0.354 nan 8.230 nan 0.000 0.437 52 E N -0.090 120.059 120.200 -0.085 0.000 2.152 52 E HA -0.175 4.175 4.350 0.000 0.000 0.192 52 E C 1.998 178.524 176.600 -0.123 0.000 0.983 52 E CA 0.870 57.234 56.400 -0.059 0.000 0.818 52 E CB 0.087 29.767 29.700 -0.032 0.000 0.758 52 E HN 0.545 nan 8.360 nan 0.000 0.467 53 E N 0.553 120.631 120.200 -0.204 0.000 2.112 53 E HA -0.067 4.283 4.350 0.000 0.000 0.190 53 E C 2.010 178.414 176.600 -0.327 0.000 0.979 53 E CA 0.764 57.033 56.400 -0.219 0.000 0.814 53 E CB 0.021 29.605 29.700 -0.193 0.000 0.762 53 E HN 0.169 nan 8.360 nan 0.000 0.460 54 A N 0.641 123.125 122.820 -0.560 0.000 1.970 54 A HA 0.002 4.322 4.320 0.000 0.000 0.216 54 A C 0.890 177.858 177.584 -1.028 0.000 1.170 54 A CA 0.653 52.185 52.037 -0.841 0.000 0.645 54 A CB -0.038 18.238 19.000 -1.206 0.000 0.816 54 A HN 0.164 nan 8.150 nan 0.000 0.447 55 F N -0.279 119.573 119.950 -0.164 0.000 2.597 55 F HA 0.280 4.807 4.527 0.000 0.000 0.336 55 F C -1.519 174.231 175.800 -0.084 0.000 1.432 55 F CA -1.650 56.289 58.000 -0.102 0.000 1.120 55 F CB 1.142 40.086 39.000 -0.093 0.000 1.253 55 F HN 0.102 nan 8.300 nan 0.000 0.546 56 P HA -0.179 nan 4.420 nan 0.000 0.216 56 P C 0.232 177.542 177.300 0.017 0.000 1.150 56 P CA 1.639 64.735 63.100 -0.008 0.000 0.837 56 P CB 0.393 32.068 31.700 -0.042 0.000 0.786 57 E N -0.499 119.721 120.200 0.032 0.000 2.869 57 E HA 0.291 4.641 4.350 0.000 0.000 0.207 57 E C -0.703 175.923 176.600 0.043 0.000 0.986 57 E CA -0.184 56.232 56.400 0.027 0.000 1.131 57 E CB 1.153 30.861 29.700 0.014 0.000 1.098 57 E HN 0.019 nan 8.360 nan 0.000 0.459 58 V N 1.782 121.740 119.914 0.072 0.000 2.482 58 V HA 0.172 4.292 4.120 0.000 0.000 0.295 58 V C -0.107 175.990 176.094 0.006 0.000 1.026 58 V CA -0.996 61.335 62.300 0.052 0.000 0.856 58 V CB 2.092 33.982 31.823 0.111 0.000 1.001 58 V HN 0.121 nan 8.190 nan 0.000 0.424 59 K N 4.974 125.356 120.400 -0.031 0.000 2.368 59 K HA 0.463 4.783 4.320 0.000 0.000 0.282 59 K C -0.691 175.846 176.600 -0.105 0.000 1.035 59 K CA -0.272 55.980 56.287 -0.058 0.000 0.973 59 K CB 0.591 33.057 32.500 -0.057 0.000 0.957 59 K HN 0.618 nan 8.250 nan 0.000 0.474 60 I N 4.736 125.234 120.570 -0.120 0.000 2.331 60 I HA 0.022 4.193 4.170 0.000 0.000 0.292 60 I C 0.681 176.692 176.117 -0.177 0.000 0.998 60 I CA -0.397 60.806 61.300 -0.161 0.000 1.267 60 I CB 1.484 39.396 38.000 -0.147 0.000 1.386 60 I HN 0.780 nan 8.210 nan 0.000 0.476 61 D N 5.129 125.407 120.400 -0.202 0.000 2.216 61 D HA 0.026 4.666 4.640 0.000 0.000 0.208 61 D C -0.523 175.339 176.300 -0.730 0.000 0.960 61 D CA 1.480 55.241 54.000 -0.398 0.000 0.861 61 D CB 0.455 41.103 40.800 -0.253 0.000 0.985 61 D HN 0.336 nan 8.370 nan 0.000 0.493 62 Y N -0.467 119.777 120.300 -0.095 0.000 2.571 62 Y HA 0.339 4.889 4.550 0.000 0.000 0.341 62 Y C -0.346 175.482 175.900 -0.121 0.000 1.076 62 Y CA -1.053 56.986 58.100 -0.101 0.000 1.029 62 Y CB 1.858 40.237 38.460 -0.134 0.000 1.308 62 Y HN -0.288 nan 8.280 nan 0.000 0.461 63 I N 3.170 123.781 120.570 0.067 0.000 2.336 63 I HA 0.362 4.532 4.170 0.000 0.000 0.292 63 I C -0.629 175.379 176.117 -0.182 0.000 0.991 63 I CA -0.852 60.451 61.300 0.005 0.000 1.227 63 I CB 1.374 39.459 38.000 0.141 0.000 1.366 63 I HN 0.307 nan 8.210 nan 0.000 0.466 64 V N 5.887 125.672 119.914 -0.216 0.000 2.357 64 V HA 0.616 4.736 4.120 0.000 0.000 0.284 64 V C 0.558 176.530 176.094 -0.204 0.000 1.018 64 V CA -0.537 61.556 62.300 -0.345 0.000 0.841 64 V CB 1.515 33.203 31.823 -0.224 0.000 0.991 64 V HN 0.908 nan 8.190 nan 0.000 0.437 65 G N 4.898 113.579 108.800 -0.198 0.000 2.388 65 G HA2 0.678 4.638 3.960 0.000 0.000 0.330 65 G HA3 0.678 4.638 3.960 0.000 0.000 0.330 65 G C -0.742 174.362 174.900 0.339 0.000 1.142 65 G CA -0.729 44.508 45.100 0.229 0.000 0.908 65 G HN 0.602 nan 8.290 nan 0.000 0.473 66 L N 1.137 122.492 121.223 0.220 0.000 2.326 66 L HA 0.347 4.687 4.340 0.000 0.000 0.278 66 L C 0.754 177.594 176.870 -0.050 0.000 1.092 66 L CA -0.653 54.275 54.840 0.146 0.000 0.810 66 L CB 1.502 43.609 42.059 0.080 0.000 1.153 66 L HN 0.605 nan 8.230 nan 0.000 0.439 67 E N 1.281 121.339 120.200 -0.238 0.000 2.360 67 E HA 0.061 4.411 4.350 0.000 0.000 0.269 67 E C 0.092 176.499 176.600 -0.322 0.000 1.022 67 E CA -0.131 55.774 56.400 -0.824 0.000 0.887 67 E CB 0.853 30.270 29.700 -0.472 0.000 0.990 67 E HN 0.692 nan 8.360 nan 0.000 0.426 68 S N 4.378 119.882 115.700 -0.328 0.000 2.520 68 S HA 0.117 4.587 4.470 0.000 0.000 0.219 68 S C 1.405 175.853 174.600 -0.254 0.000 1.028 68 S CA -0.468 57.372 58.200 -0.600 0.000 0.921 68 S CB 0.255 63.286 63.200 -0.281 0.000 0.844 68 S HN 0.493 nan 8.310 nan 0.000 0.495 69 R N 1.476 121.965 120.500 -0.018 0.000 2.148 69 R HA 0.026 4.367 4.340 0.000 0.000 0.227 69 R C 2.359 178.852 176.300 0.321 0.000 1.103 69 R CA 1.156 57.386 56.100 0.216 0.000 0.983 69 R CB -0.548 29.889 30.300 0.229 0.000 0.874 69 R HN 0.495 nan 8.270 nan 0.000 0.451 70 G N 0.250 109.154 108.800 0.172 0.000 2.471 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 70 G C 0.964 175.966 174.900 0.170 0.000 1.125 70 G CA 0.168 45.337 45.100 0.114 0.000 0.775 70 G HN 0.155 nan 8.290 nan 0.000 0.548 71 F N 0.717 120.687 119.950 0.033 0.000 2.407 71 F HA 0.209 4.736 4.527 0.000 0.000 0.299 71 F C 2.421 178.144 175.800 -0.128 0.000 1.097 71 F CA -0.312 57.653 58.000 -0.058 0.000 1.422 71 F CB -0.610 38.389 39.000 -0.002 0.000 1.067 71 F HN 0.091 nan 8.300 nan 0.000 0.539 72 L N -1.129 120.182 121.223 0.147 0.000 2.141 72 L HA -0.191 4.149 4.340 0.000 0.000 0.209 72 L C 2.053 179.041 176.870 0.197 0.000 1.094 72 L CA 1.335 56.133 54.840 -0.070 0.000 0.763 72 L CB -0.513 41.264 42.059 -0.470 0.000 0.908 72 L HN 0.207 nan 8.230 nan 0.000 0.437 73 F N -3.342 116.793 119.950 0.309 0.000 2.789 73 F HA 0.467 4.995 4.527 0.000 0.000 0.320 73 F C 1.941 177.910 175.800 0.282 0.000 1.079 73 F CA 0.058 58.354 58.000 0.494 0.000 1.205 73 F CB -1.115 38.291 39.000 0.677 0.000 1.046 73 F HN -0.181 nan 8.300 nan 0.000 0.586 74 G N 2.068 110.601 108.800 -0.446 0.000 2.459 74 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 74 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 74 G C -0.717 174.072 174.900 -0.185 0.000 1.183 74 G CA 1.363 46.300 45.100 -0.273 0.000 0.776 74 G HN 0.289 nan 8.290 nan 0.000 0.552 75 P HA -0.034 nan 4.420 nan 0.000 0.215 75 P C 2.071 179.287 177.300 -0.141 0.000 1.153 75 P CA 1.791 64.522 63.100 -0.613 0.000 0.853 75 P CB -0.227 31.015 31.700 -0.762 0.000 0.788 76 T N -0.061 114.481 114.554 -0.021 0.000 2.788 76 T HA -0.146 4.204 4.350 0.000 0.000 0.268 76 T C 1.664 176.406 174.700 0.071 0.000 1.044 76 T CA 1.007 63.137 62.100 0.051 0.000 1.139 76 T CB -0.897 68.052 68.868 0.136 0.000 0.867 76 T HN 0.010 nan 8.240 nan 0.000 0.454 77 L N 1.496 122.807 121.223 0.147 0.000 2.056 77 L HA 0.148 4.488 4.340 0.000 0.000 0.207 77 L C 2.591 179.529 176.870 0.114 0.000 1.078 77 L CA 1.763 56.706 54.840 0.171 0.000 0.749 77 L CB -1.094 41.108 42.059 0.240 0.000 0.901 77 L HN 0.205 nan 8.230 nan 0.000 0.433 78 A N -0.506 122.380 122.820 0.111 0.000 1.883 78 A HA -0.226 4.094 4.320 0.000 0.000 0.217 78 A C 2.257 179.876 177.584 0.058 0.000 1.186 78 A CA 2.079 54.180 52.037 0.107 0.000 0.624 78 A CB -1.082 18.038 19.000 0.199 0.000 0.822 78 A HN 0.467 nan 8.150 nan 0.000 0.444 79 L N -0.356 120.892 121.223 0.042 0.000 2.046 79 L HA -0.044 4.296 4.340 0.000 0.000 0.208 79 L C 2.727 179.606 176.870 0.014 0.000 1.077 79 L CA 2.034 56.885 54.840 0.018 0.000 0.747 79 L CB -0.769 41.292 42.059 0.002 0.000 0.896 79 L HN 0.363 nan 8.230 nan 0.000 0.432 80 A N -0.907 121.927 122.820 0.024 0.000 1.972 80 A HA -0.149 4.171 4.320 0.000 0.000 0.219 80 A C 2.175 179.777 177.584 0.030 0.000 1.169 80 A CA 1.850 53.902 52.037 0.024 0.000 0.635 80 A CB -0.746 18.279 19.000 0.042 0.000 0.810 80 A HN 0.486 nan 8.150 nan 0.000 0.446 81 L N -1.472 119.773 121.223 0.037 0.000 2.509 81 L HA 0.194 4.534 4.340 0.000 0.000 0.222 81 L C 1.569 178.439 176.870 -0.001 0.000 1.123 81 L CA 0.512 55.367 54.840 0.025 0.000 0.856 81 L CB -0.193 41.885 42.059 0.032 0.000 0.985 81 L HN 0.565 nan 8.230 nan 0.000 0.456 82 G N 1.103 109.901 108.800 -0.004 0.000 2.182 82 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 82 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 82 G C 0.029 174.901 174.900 -0.047 0.000 1.042 82 G CA 0.278 45.366 45.100 -0.020 0.000 0.775 82 G HN 0.288 nan 8.290 nan 0.000 0.501 83 V N -2.951 116.936 119.914 -0.046 0.000 3.155 83 V HA 1.045 5.166 4.120 0.000 0.000 0.313 83 V C 0.869 176.921 176.094 -0.070 0.000 1.162 83 V CA -0.288 61.946 62.300 -0.109 0.000 1.048 83 V CB 1.632 33.376 31.823 -0.132 0.000 1.092 83 V HN 1.328 nan 8.190 nan 0.000 0.447 84 G N -0.273 108.426 108.800 -0.168 0.000 2.537 84 G HA2 0.584 4.544 3.960 0.000 0.000 0.273 84 G HA3 0.584 4.544 3.960 0.000 0.000 0.273 84 G C -1.432 173.616 174.900 0.247 0.000 1.189 84 G CA -0.370 44.763 45.100 0.056 0.000 0.881 84 G HN 1.016 nan 8.290 nan 0.000 0.535 85 F N 0.715 120.750 119.950 0.143 0.000 2.540 85 F HA 0.667 5.194 4.527 0.000 0.000 0.317 85 F C -0.812 175.011 175.800 0.039 0.000 1.104 85 F CA -0.784 57.259 58.000 0.073 0.000 0.913 85 F CB 2.306 41.297 39.000 -0.015 0.000 1.170 85 F HN 0.363 nan 8.300 nan 0.000 0.450 86 V N 7.101 126.419 119.914 -0.994 0.000 2.686 86 V HA 0.528 4.648 4.120 0.000 0.000 0.306 86 V C -2.417 173.119 176.094 -0.930 0.000 1.065 86 V CA -1.518 60.371 62.300 -0.684 0.000 0.894 86 V CB 2.462 34.009 31.823 -0.461 0.000 1.004 86 V HN 0.656 nan 8.190 nan 0.000 0.424 87 P HA 0.482 nan 4.420 nan 0.000 0.290 87 P C -1.254 176.078 177.300 0.054 0.000 1.283 87 P CA -0.570 62.454 63.100 -0.127 0.000 0.869 87 P CB 2.465 34.145 31.700 -0.033 0.000 1.100 88 V N 3.910 123.948 119.914 0.208 0.000 2.398 88 V HA 0.393 4.513 4.120 0.000 0.000 0.286 88 V C 0.765 177.063 176.094 0.340 0.000 1.026 88 V CA -0.448 61.974 62.300 0.204 0.000 0.868 88 V CB 1.005 32.911 31.823 0.138 0.000 0.982 88 V HN 0.517 nan 8.190 nan 0.000 0.443 89 R N 3.300 123.984 120.500 0.307 0.000 2.873 89 R HA 0.562 4.902 4.340 0.000 0.000 0.264 89 R C -0.749 175.671 176.300 0.199 0.000 1.026 89 R CA -1.206 55.064 56.100 0.284 0.000 1.002 89 R CB 1.668 32.115 30.300 0.245 0.000 1.174 89 R HN 0.478 nan 8.270 nan 0.000 0.488 90 K N 1.034 121.472 120.400 0.063 0.000 2.436 90 K HA 0.123 4.443 4.320 0.000 0.000 0.275 90 K C 0.125 176.670 176.600 -0.092 0.000 0.999 90 K CA -0.026 56.163 56.287 -0.163 0.000 0.980 90 K CB 0.446 32.859 32.500 -0.145 0.000 0.919 90 K HN 0.703 nan 8.250 nan 0.000 0.484 91 A N 0.959 123.688 122.820 -0.151 0.000 2.555 91 A HA 0.360 4.680 4.320 0.000 0.000 0.233 91 A C 1.383 178.943 177.584 -0.040 0.000 1.060 91 A CA 0.942 52.940 52.037 -0.064 0.000 0.759 91 A CB -0.557 18.400 19.000 -0.072 0.000 0.995 91 A HN 0.978 nan 8.150 nan 0.000 0.506 92 G N 0.954 109.746 108.800 -0.014 0.000 2.195 92 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 92 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 92 G C 0.969 175.871 174.900 0.003 0.000 0.984 92 G CA 0.709 45.804 45.100 -0.009 0.000 0.633 92 G HN 0.670 nan 8.290 nan 0.000 0.525 93 K N -0.254 120.157 120.400 0.017 0.000 2.202 93 K HA 0.327 4.647 4.320 0.000 0.000 0.201 93 K C 1.385 178.010 176.600 0.042 0.000 1.051 93 K CA 0.249 56.559 56.287 0.037 0.000 0.977 93 K CB 0.048 32.586 32.500 0.065 0.000 0.792 93 K HN 0.467 nan 8.250 nan 0.000 0.469 94 L N 4.196 125.443 121.223 0.041 0.000 2.349 94 L HA 0.182 4.522 4.340 0.000 0.000 0.275 94 L C -1.871 175.003 176.870 0.007 0.000 1.115 94 L CA -1.677 53.181 54.840 0.029 0.000 0.820 94 L CB 0.618 42.695 42.059 0.031 0.000 1.135 94 L HN 0.029 nan 8.230 nan 0.000 0.445 95 P HA 0.465 nan 4.420 nan 0.000 0.282 95 P C -0.042 177.243 177.300 -0.026 0.000 1.259 95 P CA 0.034 63.128 63.100 -0.011 0.000 0.826 95 P CB 1.666 33.361 31.700 -0.008 0.000 1.064 96 G N 1.108 109.888 108.800 -0.033 0.000 2.760 96 G HA2 -0.141 3.819 3.960 0.000 0.000 0.246 96 G HA3 -0.141 3.819 3.960 0.000 0.000 0.246 96 G C -0.713 174.146 174.900 -0.069 0.000 1.359 96 G CA -0.717 44.353 45.100 -0.049 0.000 0.861 96 G HN 0.610 nan 8.290 nan 0.000 0.541 97 E N -0.473 119.669 120.200 -0.097 0.000 2.351 97 E HA 0.388 4.738 4.350 0.000 0.000 0.266 97 E C 0.173 176.655 176.600 -0.197 0.000 1.031 97 E CA 0.331 56.645 56.400 -0.143 0.000 0.911 97 E CB 0.715 30.313 29.700 -0.171 0.000 0.986 97 E HN 0.675 nan 8.360 nan 0.000 0.446 98 C N 3.635 122.824 119.300 -0.185 0.000 2.707 98 C HA 0.507 4.967 4.460 0.000 0.000 0.313 98 C C 0.151 175.034 174.990 -0.178 0.000 1.209 98 C CA -0.819 58.095 59.018 -0.174 0.000 1.635 98 C CB 0.628 28.341 27.740 -0.045 0.000 2.206 98 C HN 0.647 nan 8.230 nan 0.000 0.485 99 F N 1.516 121.469 119.950 0.005 0.000 2.371 99 F HA 0.475 5.002 4.527 0.000 0.000 0.329 99 F C 0.744 176.564 175.800 0.033 0.000 1.107 99 F CA -0.187 57.821 58.000 0.012 0.000 1.137 99 F CB 0.943 39.945 39.000 0.003 0.000 1.214 99 F HN 0.388 nan 8.300 nan 0.000 0.536 100 K N 1.599 122.157 120.400 0.264 0.000 2.385 100 K HA 0.880 5.200 4.320 0.000 0.000 0.248 100 K C -1.459 175.239 176.600 0.163 0.000 0.955 100 K CA -1.119 55.274 56.287 0.178 0.000 0.816 100 K CB 2.384 34.958 32.500 0.123 0.000 1.250 100 K HN 0.620 nan 8.250 nan 0.000 0.434 101 A N 1.043 123.972 122.820 0.182 0.000 2.547 101 A HA 0.642 4.962 4.320 0.000 0.000 0.297 101 A C -1.162 176.566 177.584 0.241 0.000 1.056 101 A CA -0.677 51.465 52.037 0.175 0.000 0.688 101 A CB 1.772 20.863 19.000 0.151 0.000 1.282 101 A HN 0.519 nan 8.150 nan 0.000 0.400 102 T N 1.306 115.983 114.554 0.204 0.000 2.856 102 T HA 0.497 4.847 4.350 0.000 0.000 0.283 102 T C -0.981 173.901 174.700 0.304 0.000 1.008 102 T CA -0.104 62.136 62.100 0.234 0.000 0.997 102 T CB 1.029 69.978 68.868 0.134 0.000 0.992 102 T HN 0.535 nan 8.240 nan 0.000 0.454 103 Y N 3.029 123.449 120.300 0.199 0.000 2.491 103 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 103 Y C 0.377 176.336 175.900 0.098 0.000 0.969 103 Y CA -1.100 57.092 58.100 0.152 0.000 1.241 103 Y CB 0.444 39.044 38.460 0.233 0.000 1.105 103 Y HN 0.547 nan 8.280 nan 0.000 0.503 110 D N 2.381 122.745 120.400 -0.060 0.000 2.498 110 D HA 0.597 5.237 4.640 0.000 0.000 0.247 110 D C -0.995 175.275 176.300 -0.050 0.000 1.070 110 D CA -0.255 53.703 54.000 -0.070 0.000 0.842 110 D CB 1.880 42.700 40.800 0.034 0.000 1.361 110 D HN 0.447 nan 8.370 nan 0.000 0.484 111 L N 2.672 123.752 121.223 -0.238 0.000 2.329 111 L HA 0.625 4.965 4.340 0.000 0.000 0.279 111 L C -1.572 175.057 176.870 -0.401 0.000 1.014 111 L CA -0.318 54.439 54.840 -0.139 0.000 0.814 111 L CB 0.821 42.841 42.059 -0.066 0.000 1.257 111 L HN 0.189 nan 8.230 nan 0.000 0.424 112 F N 1.997 121.991 119.950 0.074 0.000 2.579 112 F HA 0.677 5.204 4.527 0.000 0.000 0.324 112 F C 0.027 175.871 175.800 0.074 0.000 1.058 112 F CA -0.575 57.469 58.000 0.074 0.000 0.944 112 F CB 1.959 41.008 39.000 0.081 0.000 1.245 112 F HN 0.431 nan 8.300 nan 0.000 0.477 113 E N 1.202 121.554 120.200 0.253 0.000 2.416 113 E HA 0.684 5.034 4.350 0.000 0.000 0.273 113 E C -1.601 175.094 176.600 0.158 0.000 0.935 113 E CA -0.961 55.542 56.400 0.172 0.000 0.784 113 E CB 3.640 33.399 29.700 0.099 0.000 1.301 113 E HN 0.516 nan 8.360 nan 0.000 0.454 114 I N 0.873 121.517 120.570 0.124 0.000 2.752 114 I HA 0.149 4.319 4.170 0.000 0.000 0.295 114 I C -1.210 174.922 176.117 0.025 0.000 1.219 114 I CA -0.489 60.856 61.300 0.076 0.000 1.030 114 I CB 2.046 40.095 38.000 0.081 0.000 1.259 114 I HN 0.474 nan 8.210 nan 0.000 0.423 115 Q N 5.783 125.565 119.800 -0.030 0.000 2.297 115 Q HA 0.147 4.487 4.340 0.000 0.000 0.267 115 Q C 0.544 176.468 176.000 -0.126 0.000 1.006 115 Q CA -0.070 55.681 55.803 -0.086 0.000 0.896 115 Q CB 1.142 29.833 28.738 -0.079 0.000 1.186 115 Q HN 0.506 nan 8.270 nan 0.000 0.392 116 K N 1.839 122.081 120.400 -0.262 0.000 2.103 116 K HA -0.176 4.144 4.320 0.000 0.000 0.207 116 K C 1.271 177.783 176.600 -0.146 0.000 1.048 116 K CA 1.442 57.511 56.287 -0.364 0.000 0.930 116 K CB 0.025 32.144 32.500 -0.634 0.000 0.716 116 K HN 0.636 nan 8.250 nan 0.000 0.444 117 N N 0.417 119.040 118.700 -0.129 0.000 2.336 117 N HA 0.014 4.755 4.740 0.000 0.000 0.189 117 N C 1.266 176.720 175.510 -0.093 0.000 1.113 117 N CA 0.612 53.611 53.050 -0.086 0.000 0.858 117 N CB 0.302 38.744 38.487 -0.074 0.000 0.970 117 N HN 0.036 nan 8.380 nan 0.000 0.471 118 A N 0.816 123.562 122.820 -0.124 0.000 1.930 118 A HA 0.188 4.508 4.320 0.000 0.000 0.217 118 A C 1.063 178.451 177.584 -0.327 0.000 1.175 118 A CA 0.588 52.511 52.037 -0.190 0.000 0.627 118 A CB -0.075 18.803 19.000 -0.203 0.000 0.815 118 A HN 0.325 nan 8.150 nan 0.000 0.443 119 I N 0.181 120.576 120.570 -0.291 0.000 2.478 119 I HA 0.294 4.464 4.170 0.000 0.000 0.287 119 I C -2.788 173.257 176.117 -0.120 0.000 1.042 119 I CA -2.219 58.856 61.300 -0.375 0.000 1.067 119 I CB 2.319 40.055 38.000 -0.439 0.000 1.233 119 I HN -0.040 nan 8.210 nan 0.000 0.431 120 P HA 0.157 nan 4.420 nan 0.000 0.271 120 P C -0.327 176.985 177.300 0.020 0.000 1.218 120 P CA -0.277 62.835 63.100 0.019 0.000 0.780 120 P CB 0.660 32.392 31.700 0.054 0.000 0.901 121 A N 2.274 125.106 122.820 0.019 0.000 2.520 121 A HA 0.411 4.731 4.320 0.000 0.000 0.235 121 A C 1.545 179.134 177.584 0.009 0.000 1.065 121 A CA 0.795 52.837 52.037 0.009 0.000 0.764 121 A CB -1.287 17.720 19.000 0.010 0.000 1.002 121 A HN 0.889 nan 8.150 nan 0.000 0.502 122 G N 1.106 109.905 108.800 -0.002 0.000 2.199 122 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 122 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 122 G C 0.587 175.488 174.900 0.002 0.000 0.982 122 G CA 0.447 45.545 45.100 -0.003 0.000 0.632 122 G HN 1.234 nan 8.290 nan 0.000 0.529 123 S N 1.113 116.827 115.700 0.024 0.000 2.572 123 S HA 0.428 4.898 4.470 0.000 0.000 0.279 123 S C 0.272 174.876 174.600 0.007 0.000 1.341 123 S CA -0.216 58.017 58.200 0.055 0.000 1.043 123 S CB 0.685 63.988 63.200 0.172 0.000 0.887 123 S HN 0.433 nan 8.310 nan 0.000 0.516 124 N N 1.700 120.387 118.700 -0.022 0.000 2.419 124 N HA 0.493 5.234 4.740 0.000 0.000 0.277 124 N C -0.420 175.034 175.510 -0.093 0.000 1.006 124 N CA -0.430 52.567 53.050 -0.089 0.000 0.923 124 N CB 1.572 39.977 38.487 -0.137 0.000 1.140 124 N HN 0.454 nan 8.380 nan 0.000 0.488 125 V N -0.251 119.588 119.914 -0.125 0.000 3.074 125 V HA 0.673 4.793 4.120 0.000 0.000 0.314 125 V C -0.828 175.144 176.094 -0.203 0.000 1.117 125 V CA -0.822 61.406 62.300 -0.119 0.000 1.014 125 V CB 2.434 34.211 31.823 -0.076 0.000 1.057 125 V HN 0.308 nan 8.190 nan 0.000 0.438 126 I N 2.817 123.283 120.570 -0.174 0.000 2.436 126 I HA 0.518 4.688 4.170 0.000 0.000 0.289 126 I C -0.364 175.644 176.117 -0.181 0.000 1.010 126 I CA -0.587 60.603 61.300 -0.183 0.000 1.098 126 I CB 1.703 39.638 38.000 -0.108 0.000 1.266 126 I HN 0.634 nan 8.210 nan 0.000 0.434 127 I N 6.454 126.873 120.570 -0.251 0.000 2.353 127 I HA 0.407 4.577 4.170 0.000 0.000 0.293 127 I C -0.030 175.985 176.117 -0.170 0.000 0.992 127 I CA -0.698 60.481 61.300 -0.201 0.000 1.268 127 I CB 1.727 39.586 38.000 -0.235 0.000 1.387 127 I HN 0.359 nan 8.210 nan 0.000 0.478 128 V N 2.248 122.086 119.914 -0.127 0.000 2.823 128 V HA 0.793 4.913 4.120 0.000 0.000 0.312 128 V C -1.171 174.916 176.094 -0.013 0.000 1.072 128 V CA -0.381 61.836 62.300 -0.138 0.000 0.937 128 V CB 2.168 33.864 31.823 -0.212 0.000 1.013 128 V HN 0.721 nan 8.190 nan 0.000 0.430 129 D N 0.757 121.282 120.400 0.208 0.000 2.639 129 D HA 0.295 4.935 4.640 0.000 0.000 0.271 129 D C 0.140 176.835 176.300 0.659 0.000 1.254 129 D CA 0.326 54.568 54.000 0.403 0.000 0.810 129 D CB 2.451 43.501 40.800 0.417 0.000 1.351 129 D HN 0.787 nan 8.370 nan 0.000 0.427 130 D N 0.515 121.190 120.400 0.458 0.000 2.091 130 D HA -0.017 4.623 4.640 0.000 0.000 0.199 130 D C 0.671 177.006 176.300 0.058 0.000 0.980 130 D CA 1.111 55.191 54.000 0.132 0.000 0.831 130 D CB 0.287 40.685 40.800 -0.670 0.000 0.987 130 D HN 0.425 nan 8.370 nan 0.000 0.460 131 I N 0.564 121.135 120.570 0.002 0.000 2.509 131 I HA 0.340 4.510 4.170 0.000 0.000 0.293 131 I C -0.530 175.431 176.117 -0.259 0.000 1.020 131 I CA -1.125 60.106 61.300 -0.114 0.000 1.088 131 I CB 3.002 40.900 38.000 -0.169 0.000 1.267 131 I HN -0.023 nan 8.210 nan 0.000 0.430 132 I N 5.500 125.716 120.570 -0.590 0.000 2.330 132 I HA 0.583 4.753 4.170 0.000 0.000 0.289 132 I C 0.222 176.044 176.117 -0.491 0.000 1.001 132 I CA 0.096 60.869 61.300 -0.878 0.000 1.193 132 I CB 1.248 38.233 38.000 -1.692 0.000 1.345 132 I HN 0.840 nan 8.210 nan 0.000 0.461 133 A N 4.648 127.253 122.820 -0.357 0.000 2.538 133 A HA 0.126 4.446 4.320 0.000 0.000 0.214 133 A C 1.712 179.115 177.584 -0.303 0.000 2.355 133 A CA 0.817 52.682 52.037 -0.287 0.000 1.493 133 A CB -0.703 18.202 19.000 -0.158 0.000 1.143 133 A HN 0.663 nan 8.150 nan 0.000 0.452 134 T N -3.273 111.152 114.554 -0.215 0.000 2.951 134 T HA 0.326 4.676 4.350 0.000 0.000 0.268 134 T C 1.516 176.063 174.700 -0.255 0.000 1.073 134 T CA 1.632 63.622 62.100 -0.184 0.000 1.134 134 T CB -0.194 68.653 68.868 -0.035 0.000 0.884 134 T HN 2.169 nan 8.240 nan 0.000 0.479 135 G N 0.060 108.666 108.800 -0.324 0.000 2.176 135 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 135 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 135 G C 1.133 175.746 174.900 -0.478 0.000 0.979 135 G CA 0.185 45.054 45.100 -0.384 0.000 0.641 135 G HN 0.949 nan 8.290 nan 0.000 0.530 136 G N 1.091 109.458 108.800 -0.722 0.000 2.421 136 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 136 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 136 G C 2.155 176.433 174.900 -1.037 0.000 1.171 136 G CA 2.334 46.497 45.100 -1.561 0.000 0.775 136 G HN 1.590 nan 8.290 nan 0.000 0.543 137 S N 1.171 116.502 115.700 -0.615 0.000 2.383 137 S HA 0.200 4.670 4.470 0.000 0.000 0.227 137 S C 2.598 176.903 174.600 -0.492 0.000 1.026 137 S CA 1.377 59.244 58.200 -0.555 0.000 0.981 137 S CB -0.418 62.603 63.200 -0.300 0.000 0.818 137 S HN 0.568 nan 8.310 nan 0.000 0.472 138 A N 2.264 124.916 122.820 -0.281 0.000 1.898 138 A HA 0.321 4.641 4.320 0.000 0.000 0.216 138 A C 2.542 180.083 177.584 -0.071 0.000 1.181 138 A CA 1.663 53.651 52.037 -0.082 0.000 0.620 138 A CB -1.483 17.497 19.000 -0.032 0.000 0.819 138 A HN 0.820 nan 8.150 nan 0.000 0.442 139 A N 0.001 122.695 122.820 -0.210 0.000 1.908 139 A HA 0.102 4.422 4.320 0.000 0.000 0.218 139 A C 2.508 180.050 177.584 -0.070 0.000 1.181 139 A CA 2.248 54.214 52.037 -0.119 0.000 0.627 139 A CB -1.044 17.844 19.000 -0.186 0.000 0.818 139 A HN 1.082 nan 8.150 nan 0.000 0.445 140 A N -0.234 122.490 122.820 -0.160 0.000 1.902 140 A HA 0.158 4.478 4.320 0.000 0.000 0.217 140 A C 2.499 180.035 177.584 -0.081 0.000 1.181 140 A CA 2.090 54.070 52.037 -0.094 0.000 0.623 140 A CB -0.998 17.923 19.000 -0.132 0.000 0.818 140 A HN 1.099 nan 8.150 nan 0.000 0.443 141 A N -0.453 122.282 122.820 -0.143 0.000 1.933 141 A HA 0.120 4.440 4.320 0.000 0.000 0.218 141 A C 2.394 179.973 177.584 -0.008 0.000 1.175 141 A CA 1.885 53.885 52.037 -0.062 0.000 0.628 141 A CB -1.355 17.616 19.000 -0.048 0.000 0.814 141 A HN 0.731 nan 8.150 nan 0.000 0.444 142 G N -0.412 108.423 108.800 0.059 0.000 2.440 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 142 G C 1.419 176.314 174.900 -0.009 0.000 1.154 142 G CA 1.025 46.153 45.100 0.046 0.000 0.767 142 G HN 0.662 nan 8.290 nan 0.000 0.552 143 E N -0.045 120.154 120.200 -0.001 0.000 2.110 143 E HA -0.031 4.319 4.350 0.000 0.000 0.193 143 E C 2.573 179.139 176.600 -0.057 0.000 0.988 143 E CA 0.452 56.838 56.400 -0.023 0.000 0.804 143 E CB -0.169 29.533 29.700 0.002 0.000 0.745 143 E HN 0.397 nan 8.360 nan 0.000 0.458 144 L N 0.398 121.605 121.223 -0.026 0.000 2.046 144 L HA -0.181 4.159 4.340 0.000 0.000 0.208 144 L C 2.451 179.275 176.870 -0.077 0.000 1.077 144 L CA 0.708 55.537 54.840 -0.019 0.000 0.747 144 L CB -0.360 41.731 42.059 0.053 0.000 0.896 144 L HN 0.052 nan 8.230 nan 0.000 0.432 145 V N -0.259 119.608 119.914 -0.078 0.000 2.407 145 V HA -0.295 3.825 4.120 0.000 0.000 0.248 145 V C 2.453 178.472 176.094 -0.124 0.000 1.055 145 V CA 1.831 64.070 62.300 -0.102 0.000 1.049 145 V CB -0.390 31.361 31.823 -0.119 0.000 0.662 145 V HN 0.467 nan 8.190 nan 0.000 0.455 146 E N -0.319 119.805 120.200 -0.126 0.000 2.077 146 E HA -0.266 4.084 4.350 0.000 0.000 0.193 146 E C 2.327 178.798 176.600 -0.214 0.000 0.989 146 E CA 1.337 57.657 56.400 -0.134 0.000 0.800 146 E CB -0.051 29.588 29.700 -0.102 0.000 0.746 146 E HN 0.668 nan 8.360 nan 0.000 0.452 147 Q N -0.158 119.439 119.800 -0.339 0.000 2.224 147 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 147 Q C 2.029 177.584 176.000 -0.741 0.000 0.970 147 Q CA 0.704 56.098 55.803 -0.682 0.000 0.865 147 Q CB 0.065 28.148 28.738 -1.091 0.000 0.922 147 Q HN 0.337 nan 8.270 nan 0.000 0.445 148 L N 0.515 121.520 121.223 -0.363 0.000 2.610 148 L HA -0.024 4.316 4.340 0.000 0.000 0.232 148 L C 0.075 176.907 176.870 -0.064 0.000 1.149 148 L CA 0.320 55.122 54.840 -0.063 0.000 0.872 148 L CB -0.028 42.037 42.059 0.010 0.000 0.992 148 L HN 0.243 nan 8.230 nan 0.000 0.447 149 E N -0.969 119.159 120.200 -0.120 0.000 2.637 149 E HA -0.224 4.126 4.350 0.000 0.000 0.265 149 E C 0.261 176.828 176.600 -0.055 0.000 1.073 149 E CA 0.241 56.594 56.400 -0.077 0.000 0.778 149 E CB -1.178 28.495 29.700 -0.046 0.000 1.362 149 E HN 0.537 nan 8.360 nan 0.000 0.413 150 A N 0.684 123.465 122.820 -0.066 0.000 2.269 150 A HA 0.588 4.909 4.320 0.000 0.000 0.319 150 A C 0.099 177.643 177.584 -0.068 0.000 1.110 150 A CA -0.624 51.380 52.037 -0.056 0.000 0.847 150 A CB 0.704 19.668 19.000 -0.060 0.000 1.161 150 A HN 0.160 nan 8.150 nan 0.000 0.497 151 N N 0.669 119.329 118.700 -0.066 0.000 2.426 151 N HA 0.341 5.081 4.740 0.000 0.000 0.275 151 N C -1.328 174.112 175.510 -0.117 0.000 1.019 151 N CA -0.328 52.674 53.050 -0.079 0.000 0.941 151 N CB 1.713 40.159 38.487 -0.068 0.000 1.123 151 N HN 0.462 nan 8.380 nan 0.000 0.486 152 L N 3.920 125.066 121.223 -0.129 0.000 2.270 152 L HA 0.277 4.617 4.340 0.000 0.000 0.286 152 L C 0.844 177.610 176.870 -0.173 0.000 1.059 152 L CA 0.020 54.744 54.840 -0.194 0.000 0.839 152 L CB 0.109 42.023 42.059 -0.242 0.000 1.221 152 L HN 0.542 nan 8.230 nan 0.000 0.431 153 L N 2.633 123.720 121.223 -0.226 0.000 2.109 153 L HA 0.156 4.497 4.340 0.000 0.000 0.207 153 L C 0.803 177.649 176.870 -0.040 0.000 1.086 153 L CA 0.793 55.495 54.840 -0.230 0.000 0.760 153 L CB -0.069 41.568 42.059 -0.703 0.000 0.910 153 L HN 0.677 nan 8.230 nan 0.000 0.437 154 E N -2.634 117.503 120.200 -0.104 0.000 2.403 154 E HA 0.282 4.632 4.350 0.000 0.000 0.280 154 E C -1.834 174.698 176.600 -0.112 0.000 1.101 154 E CA -0.684 55.754 56.400 0.063 0.000 0.856 154 E CB 1.516 31.428 29.700 0.353 0.000 1.303 154 E HN -0.146 nan 8.360 nan 0.000 0.441 155 Y N 0.765 121.089 120.300 0.040 0.000 2.360 155 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 155 Y C 0.076 175.861 175.900 -0.191 0.000 1.039 155 Y CA -0.427 57.567 58.100 -0.177 0.000 1.109 155 Y CB 1.666 40.024 38.460 -0.170 0.000 1.201 155 Y HN 0.276 nan 8.280 nan 0.000 0.458 156 N N 3.491 122.067 118.700 -0.206 0.000 2.354 156 N HA 0.503 5.243 4.740 0.000 0.000 0.287 156 N C -1.733 173.638 175.510 -0.232 0.000 1.016 156 N CA -0.538 52.533 53.050 0.035 0.000 0.871 156 N CB 1.474 40.081 38.487 0.200 0.000 1.299 156 N HN 0.357 nan 8.380 nan 0.000 0.482 157 F N 0.363 120.522 119.950 0.350 0.000 2.593 157 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 157 F C 1.190 177.186 175.800 0.326 0.000 1.060 157 F CA -0.889 57.279 58.000 0.281 0.000 0.940 157 F CB 1.301 40.364 39.000 0.104 0.000 1.268 157 F HN 0.126 nan 8.300 nan 0.000 0.475 158 V N 0.507 120.687 119.914 0.443 0.000 2.446 158 V HA 0.005 4.125 4.120 0.000 0.000 0.244 158 V C 0.309 176.437 176.094 0.056 0.000 1.039 158 V CA 1.334 63.771 62.300 0.228 0.000 1.045 158 V CB -0.286 31.607 31.823 0.118 0.000 0.681 158 V HN 0.605 nan 8.190 nan 0.000 0.459 159 M N -0.787 118.832 119.600 0.031 0.000 2.593 159 M HA 0.528 5.008 4.480 0.000 0.000 0.290 159 M C -0.824 175.414 176.300 -0.103 0.000 1.244 159 M CA -0.209 55.055 55.300 -0.060 0.000 0.857 159 M CB 2.988 35.525 32.600 -0.105 0.000 1.738 159 M HN 0.060 nan 8.290 nan 0.000 0.461 160 E N 2.002 122.126 120.200 -0.127 0.000 2.275 160 E HA 0.468 4.818 4.350 0.000 0.000 0.270 160 E C -1.820 174.696 176.600 -0.140 0.000 0.882 160 E CA -0.557 55.733 56.400 -0.183 0.000 0.758 160 E CB 1.576 31.176 29.700 -0.168 0.000 1.195 160 E HN 0.731 nan 8.360 nan 0.000 0.419 161 L N 5.278 126.392 121.223 -0.181 0.000 2.358 161 L HA 0.206 4.546 4.340 0.000 0.000 0.274 161 L C 0.313 177.058 176.870 -0.209 0.000 1.136 161 L CA -0.641 54.120 54.840 -0.132 0.000 0.970 161 L CB 0.297 42.238 42.059 -0.196 0.000 1.314 161 L HN 0.651 nan 8.230 nan 0.000 0.427 162 D N 2.291 122.651 120.400 -0.067 0.000 2.149 162 D HA -0.280 4.360 4.640 0.000 0.000 0.194 162 D C 1.877 178.147 176.300 -0.049 0.000 1.001 162 D CA 1.711 55.679 54.000 -0.055 0.000 0.849 162 D CB -0.099 40.707 40.800 0.011 0.000 0.939 162 D HN 0.648 nan 8.370 nan 0.000 0.449 163 F N -0.100 119.826 119.950 -0.040 0.000 2.307 163 F HA -0.020 4.507 4.527 0.000 0.000 0.301 163 F C 1.704 177.486 175.800 -0.030 0.000 1.076 163 F CA 0.703 58.685 58.000 -0.029 0.000 1.383 163 F CB -0.605 38.383 39.000 -0.020 0.000 1.055 163 F HN -0.065 nan 8.300 nan 0.000 0.526 164 L N 0.498 121.227 121.223 -0.823 0.000 2.509 164 L HA 0.099 4.439 4.340 0.000 0.000 0.222 164 L C 0.864 177.556 176.870 -0.296 0.000 1.123 164 L CA 0.171 54.642 54.840 -0.615 0.000 0.856 164 L CB -0.565 41.050 42.059 -0.740 0.000 0.985 164 L HN 0.055 nan 8.230 nan 0.000 0.456 165 K N 0.399 120.659 120.400 -0.234 0.000 3.278 165 K HA -0.231 4.089 4.320 0.000 0.000 0.270 165 K C 1.238 177.736 176.600 -0.170 0.000 0.955 165 K CA 0.163 56.358 56.287 -0.152 0.000 0.723 165 K CB -1.677 30.770 32.500 -0.088 0.000 1.382 165 K HN 0.527 nan 8.250 nan 0.000 0.461 166 G N 0.583 109.244 108.800 -0.231 0.000 2.443 166 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 166 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 166 G C 1.206 175.971 174.900 -0.225 0.000 1.131 166 G CA 0.727 45.677 45.100 -0.249 0.000 0.775 166 G HN 0.481 nan 8.290 nan 0.000 0.547 167 R N 1.054 121.439 120.500 -0.192 0.000 2.200 167 R HA -0.115 4.225 4.340 0.000 0.000 0.234 167 R C 2.605 178.850 176.300 -0.090 0.000 1.127 167 R CA 1.633 57.654 56.100 -0.132 0.000 0.989 167 R CB -0.149 30.106 30.300 -0.074 0.000 0.869 167 R HN 0.482 nan 8.270 nan 0.000 0.459 168 S N -0.312 115.335 115.700 -0.088 0.000 2.481 168 S HA -0.030 4.440 4.470 0.000 0.000 0.231 168 S C 1.316 175.882 174.600 -0.058 0.000 0.996 168 S CA 0.551 58.718 58.200 -0.055 0.000 0.942 168 S CB 0.123 63.295 63.200 -0.047 0.000 0.768 168 S HN 0.348 nan 8.310 nan 0.000 0.520 169 K N 0.598 120.941 120.400 -0.096 0.000 2.426 169 K HA 0.308 4.628 4.320 0.000 0.000 0.193 169 K C -0.132 176.414 176.600 -0.091 0.000 1.028 169 K CA 0.125 56.356 56.287 -0.094 0.000 1.047 169 K CB 0.003 32.418 32.500 -0.142 0.000 0.821 169 K HN 0.418 nan 8.250 nan 0.000 0.513 170 L N 0.768 121.933 121.223 -0.097 0.000 2.317 170 L HA 0.242 4.582 4.340 0.000 0.000 0.281 170 L C 0.494 177.402 176.870 0.063 0.000 1.024 170 L CA -0.661 54.145 54.840 -0.057 0.000 0.810 170 L CB 1.423 43.325 42.059 -0.261 0.000 1.240 170 L HN -0.098 nan 8.230 nan 0.000 0.427 171 N N 1.427 120.210 118.700 0.138 0.000 2.182 171 N HA 0.045 4.785 4.740 0.000 0.000 0.186 171 N C 0.662 176.270 175.510 0.164 0.000 1.036 171 N CA 0.732 53.855 53.050 0.122 0.000 0.850 171 N CB 0.036 38.581 38.487 0.095 0.000 1.010 171 N HN 0.770 nan 8.380 nan 0.000 0.432 172 A N 1.350 124.315 122.820 0.241 0.000 2.448 172 A HA 0.302 4.622 4.320 0.000 0.000 0.239 172 A C -2.147 175.610 177.584 0.290 0.000 1.080 172 A CA -0.805 51.357 52.037 0.209 0.000 0.779 172 A CB -0.491 18.557 19.000 0.081 0.000 1.026 172 A HN 0.082 nan 8.150 nan 0.000 0.499 173 P HA 0.282 nan 4.420 nan 0.000 0.268 173 P C -0.895 176.614 177.300 0.348 0.000 1.208 173 P CA -0.044 63.209 63.100 0.255 0.000 0.777 173 P CB 0.493 32.335 31.700 0.237 0.000 0.875 174 V N 2.798 122.901 119.914 0.315 0.000 2.656 174 V HA 0.508 4.628 4.120 0.000 0.000 0.307 174 V C -0.743 175.556 176.094 0.342 0.000 1.051 174 V CA -0.415 62.101 62.300 0.361 0.000 0.893 174 V CB 1.446 33.453 31.823 0.306 0.000 0.999 174 V HN 0.405 nan 8.190 nan 0.000 0.426 175 F N 4.023 124.088 119.950 0.191 0.000 2.518 175 F HA 0.755 5.282 4.527 -0.000 0.000 0.323 175 F C 0.033 175.924 175.800 0.151 0.000 1.129 175 F CA -0.295 57.739 58.000 0.057 0.000 0.920 175 F CB 2.044 40.913 39.000 -0.220 0.000 1.160 175 F HN 0.542 nan 8.300 nan 0.000 0.440 176 T N 5.029 119.127 114.554 -0.760 0.000 2.812 176 T HA 0.331 4.681 4.350 0.000 0.000 0.282 176 T C 0.503 174.609 174.700 -0.991 0.000 0.990 176 T CA -0.696 61.090 62.100 -0.524 0.000 0.960 176 T CB 1.619 70.383 68.868 -0.174 0.000 0.948 176 T HN 0.733 nan 8.240 nan 0.000 0.438 177 L N 3.242 124.045 121.223 -0.700 0.000 2.017 177 L HA 0.283 4.623 4.340 0.000 0.000 0.208 177 L C 0.532 177.222 176.870 -0.300 0.000 1.073 177 L CA 1.628 56.144 54.840 -0.540 0.000 0.745 177 L CB -0.508 41.268 42.059 -0.473 0.000 0.894 177 L HN 0.723 nan 8.230 nan 0.000 0.432 178 L N 0.000 121.100 121.223 -0.205 0.000 2.949 178 L HA 0.000 4.340 4.340 0.000 0.000 0.249 178 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 178 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 178 L HN 0.000 nan 8.230 nan 0.000 0.502