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 1ojx_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLTEKFLRIF ARRGKSIILA YDHGIEHGPA DFMDNPDSAD PEYILRLARD DATA SEQUENCE AGFDGVVFQR GIAEKYYDGS VPLILKLNGK TTLYNGEPVS VANCSVEEAV DATA SEQUENCE SLGASAVGYT IYPGSGFEWK MFEELARIKR DAVKFDLPLV VWSYPRGGKV DATA SEQUENCE VNETAPEIVA YAARIALELG ADAMKIKYTG DPKTFSWAVK VAGKVPVLMS DATA SEQUENCE GGPKTKTEED FLKQVEGVLE AGALGIAVGR NVWQRRDALK FARALAELVY DATA SEQUENCE G 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.541 175.510 0.051 0.000 1.280 3 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3 N CB 0.000 38.504 38.487 0.028 0.000 1.341 4 L N 0.883 122.138 121.223 0.054 0.000 2.313 4 L HA 0.012 4.353 4.340 0.001 0.000 0.214 4 L C 1.941 178.882 176.870 0.118 0.000 1.119 4 L CA 0.999 55.891 54.840 0.086 0.000 0.809 4 L CB -0.085 42.019 42.059 0.074 0.000 0.933 4 L HN 0.429 nan 8.230 nan 0.000 0.449 5 T N -0.504 114.098 114.554 0.080 0.000 2.746 5 T HA -0.192 4.158 4.350 0.001 0.000 0.267 5 T C 1.717 176.515 174.700 0.163 0.000 1.039 5 T CA 1.345 63.506 62.100 0.103 0.000 1.142 5 T CB -0.079 68.812 68.868 0.038 0.000 0.866 5 T HN 0.395 nan 8.240 nan 0.000 0.444 6 E N 0.672 120.938 120.200 0.110 0.000 2.077 6 E HA -0.134 4.217 4.350 0.001 0.000 0.193 6 E C 2.293 178.960 176.600 0.112 0.000 0.989 6 E CA 0.917 57.375 56.400 0.096 0.000 0.800 6 E CB -0.087 29.649 29.700 0.059 0.000 0.746 6 E HN 0.395 nan 8.360 nan 0.000 0.452 7 K N 0.504 120.978 120.400 0.124 0.000 2.032 7 K HA -0.202 4.118 4.320 0.001 0.000 0.209 7 K C 2.027 178.738 176.600 0.185 0.000 1.048 7 K CA 1.297 57.661 56.287 0.128 0.000 0.927 7 K CB -0.248 32.329 32.500 0.129 0.000 0.712 7 K HN 0.040 nan 8.250 nan 0.000 0.441 8 F N 1.579 121.610 119.950 0.134 0.000 2.095 8 F HA -0.200 4.328 4.527 0.001 0.000 0.298 8 F C 1.660 177.599 175.800 0.231 0.000 1.104 8 F CA 1.499 59.638 58.000 0.232 0.000 1.232 8 F CB -0.134 38.947 39.000 0.134 0.000 0.987 8 F HN -0.008 nan 8.300 nan 0.000 0.475 9 L N -0.107 121.244 121.223 0.213 0.000 2.093 9 L HA -0.168 4.173 4.340 0.001 0.000 0.208 9 L C 2.678 179.540 176.870 -0.014 0.000 1.085 9 L CA 1.471 56.366 54.840 0.092 0.000 0.755 9 L CB -0.689 41.455 42.059 0.142 0.000 0.904 9 L HN 0.107 nan 8.230 nan 0.000 0.435 10 R N 0.727 121.223 120.500 -0.007 0.000 2.081 10 R HA -0.160 4.181 4.340 0.001 0.000 0.235 10 R C 2.191 178.414 176.300 -0.128 0.000 1.131 10 R CA 1.577 57.649 56.100 -0.047 0.000 0.960 10 R CB -0.146 30.140 30.300 -0.023 0.000 0.856 10 R HN 0.305 nan 8.270 nan 0.000 0.436 11 I N -0.817 119.632 120.570 -0.201 0.000 2.339 11 I HA -0.122 4.049 4.170 0.001 0.000 0.245 11 I C 1.078 176.835 176.117 -0.599 0.000 1.096 11 I CA 0.910 61.953 61.300 -0.429 0.000 1.408 11 I CB 0.057 37.714 38.000 -0.572 0.000 1.092 11 I HN 0.090 nan 8.210 nan 0.000 0.423 12 F N 0.293 120.003 119.950 -0.400 0.000 2.695 12 F HA 0.396 4.923 4.527 0.001 0.000 0.303 12 F C 1.052 176.691 175.800 -0.269 0.000 1.091 12 F CA -0.007 57.737 58.000 -0.426 0.000 1.300 12 F CB 0.358 38.841 39.000 -0.862 0.000 1.071 12 F HN -0.078 nan 8.300 nan 0.000 0.578 13 A N 0.414 123.189 122.820 -0.075 0.000 3.165 13 A HA 0.257 4.578 4.320 0.001 0.000 0.212 13 A C 1.554 179.130 177.584 -0.013 0.000 0.935 13 A CA -0.582 51.459 52.037 0.006 0.000 1.100 13 A CB -0.403 18.628 19.000 0.051 0.000 1.260 13 A HN 0.324 nan 8.150 nan 0.000 0.532 14 R N -0.137 120.328 120.500 -0.059 0.000 2.159 14 R HA -0.095 4.246 4.340 0.001 0.000 0.237 14 R C 1.121 177.393 176.300 -0.047 0.000 1.131 14 R CA 1.688 57.750 56.100 -0.064 0.000 0.982 14 R CB -0.243 30.000 30.300 -0.095 0.000 0.868 14 R HN 0.394 nan 8.270 nan 0.000 0.453 15 R N -0.142 120.329 120.500 -0.048 0.000 2.310 15 R HA 0.136 4.477 4.340 0.001 0.000 0.202 15 R C 0.903 177.226 176.300 0.038 0.000 0.933 15 R CA 0.515 56.597 56.100 -0.029 0.000 1.054 15 R CB 0.688 30.929 30.300 -0.098 0.000 0.985 15 R HN 0.638 nan 8.270 nan 0.000 0.489 16 G N 0.218 109.047 108.800 0.048 0.000 2.254 16 G HA2 -0.213 3.748 3.960 0.001 0.000 0.225 16 G HA3 -0.213 3.748 3.960 0.001 0.000 0.225 16 G C 0.000 174.949 174.900 0.082 0.000 1.003 16 G CA -0.173 44.962 45.100 0.058 0.000 0.622 16 G HN 0.105 nan 8.290 nan 0.000 0.507 17 K N -0.093 120.384 120.400 0.129 0.000 2.433 17 K HA 0.822 5.143 4.320 0.001 0.000 0.252 17 K C -0.961 175.759 176.600 0.199 0.000 1.015 17 K CA -0.337 56.026 56.287 0.126 0.000 0.860 17 K CB 1.739 34.288 32.500 0.082 0.000 1.359 17 K HN 0.302 nan 8.250 nan 0.000 0.452 18 S N 0.674 116.444 115.700 0.116 0.000 2.547 18 S HA 0.705 5.175 4.470 0.001 0.000 0.281 18 S C -1.189 173.403 174.600 -0.013 0.000 1.118 18 S CA -0.732 57.547 58.200 0.132 0.000 0.947 18 S CB 0.578 63.848 63.200 0.116 0.000 1.053 18 S HN 0.444 nan 8.310 nan 0.000 0.482 19 I N 5.094 125.656 120.570 -0.013 0.000 2.418 19 I HA 0.477 4.647 4.170 0.001 0.000 0.287 19 I C -0.821 175.213 176.117 -0.139 0.000 1.008 19 I CA -0.731 60.415 61.300 -0.256 0.000 1.104 19 I CB 1.656 39.229 38.000 -0.712 0.000 1.264 19 I HN 0.466 nan 8.210 nan 0.000 0.438 20 I N 6.473 126.984 120.570 -0.098 0.000 2.404 20 I HA 0.297 4.467 4.170 0.001 0.000 0.293 20 I C -0.382 175.774 176.117 0.064 0.000 0.992 20 I CA -0.844 60.478 61.300 0.037 0.000 1.149 20 I CB 1.860 39.889 38.000 0.048 0.000 1.315 20 I HN 0.360 nan 8.210 nan 0.000 0.446 21 L N 6.259 127.607 121.223 0.208 0.000 2.268 21 L HA 0.507 4.847 4.340 0.001 0.000 0.289 21 L C 0.409 177.497 176.870 0.364 0.000 1.064 21 L CA -0.139 54.893 54.840 0.320 0.000 0.824 21 L CB 0.538 42.853 42.059 0.427 0.000 1.202 21 L HN 0.714 nan 8.230 nan 0.000 0.433 22 A N 4.747 127.821 122.820 0.423 0.000 2.366 22 A HA 0.372 4.693 4.320 0.001 0.000 0.272 22 A C -0.709 177.331 177.584 0.760 0.000 1.135 22 A CA -0.131 52.221 52.037 0.524 0.000 0.804 22 A CB 0.000 19.292 19.000 0.486 0.000 1.064 22 A HN 0.735 nan 8.150 nan 0.000 0.499 23 Y N 2.216 122.826 120.300 0.516 0.000 2.720 23 Y HA 0.179 4.729 4.550 0.001 0.000 0.264 23 Y C 0.482 176.621 175.900 0.398 0.000 0.989 23 Y CA -0.884 57.502 58.100 0.476 0.000 1.100 23 Y CB 0.650 39.365 38.460 0.425 0.000 1.196 23 Y HN 0.769 nan 8.280 nan 0.000 0.631 24 D N -2.077 118.529 120.400 0.343 0.000 2.339 24 D HA -0.075 4.566 4.640 0.001 0.000 0.217 24 D C 1.513 177.892 176.300 0.132 0.000 1.050 24 D CA 0.353 54.447 54.000 0.157 0.000 0.856 24 D CB -0.495 40.372 40.800 0.112 0.000 0.922 24 D HN 0.600 nan 8.370 nan 0.000 0.518 25 H N 0.671 119.827 119.070 0.142 0.000 2.422 25 H HA -0.041 4.516 4.556 0.001 0.000 0.298 25 H C 2.183 177.501 175.328 -0.017 0.000 1.098 25 H CA 2.189 58.356 56.048 0.198 0.000 1.315 25 H CB -0.091 29.920 29.762 0.415 0.000 1.382 25 H HN 0.247 nan 8.280 nan 0.000 0.523 26 G N 0.194 109.020 108.800 0.044 0.000 2.432 26 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 26 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 26 G C 1.727 176.586 174.900 -0.068 0.000 1.135 26 G CA 0.875 45.969 45.100 -0.010 0.000 0.767 26 G HN 0.550 nan 8.290 nan 0.000 0.550 27 I N -0.694 119.823 120.570 -0.087 0.000 2.494 27 I HA 0.052 4.223 4.170 0.001 0.000 0.250 27 I C 2.472 178.485 176.117 -0.174 0.000 1.112 27 I CA 0.655 61.888 61.300 -0.112 0.000 1.438 27 I CB 0.114 38.051 38.000 -0.104 0.000 1.111 27 I HN 0.007 nan 8.210 nan 0.000 0.431 28 E N 0.405 120.469 120.200 -0.227 0.000 2.072 28 E HA -0.191 4.160 4.350 0.001 0.000 0.191 28 E C 1.605 177.800 176.600 -0.675 0.000 0.985 28 E CA 1.348 57.500 56.400 -0.415 0.000 0.801 28 E CB -0.164 29.288 29.700 -0.414 0.000 0.750 28 E HN 0.666 nan 8.360 nan 0.000 0.452 29 H N -1.382 117.476 119.070 -0.353 0.000 3.046 29 H HA 0.323 4.879 4.556 0.001 0.000 0.262 29 H C 1.063 176.226 175.328 -0.276 0.000 1.044 29 H CA 0.668 56.477 56.048 -0.398 0.000 1.209 29 H CB 1.393 30.695 29.762 -0.766 0.000 1.507 29 H HN 0.163 nan 8.280 nan 0.000 0.507 30 G N 2.231 110.939 108.800 -0.154 0.000 2.756 30 G HA2 -0.192 3.768 3.960 0.001 0.000 0.678 30 G HA3 -0.192 3.768 3.960 0.001 0.000 0.678 30 G C -2.031 172.761 174.900 -0.179 0.000 1.349 30 G CA -0.297 44.737 45.100 -0.110 0.000 0.847 30 G HN 0.071 nan 8.290 nan 0.000 0.548 31 P HA 0.207 nan 4.420 nan 0.000 0.249 31 P C 1.674 178.835 177.300 -0.232 0.000 1.229 31 P CA 1.325 64.211 63.100 -0.357 0.000 0.788 31 P CB 0.105 31.835 31.700 0.050 0.000 1.072 32 A N 1.062 123.821 122.820 -0.101 0.000 1.940 32 A HA -0.203 4.117 4.320 0.001 0.000 0.219 32 A C 1.900 179.485 177.584 0.000 0.000 1.176 32 A CA 1.939 53.965 52.037 -0.018 0.000 0.631 32 A CB -1.180 17.823 19.000 0.006 0.000 0.814 32 A HN 0.075 nan 8.150 nan 0.000 0.446 33 D N -0.987 119.398 120.400 -0.024 0.000 2.312 33 D HA -0.040 4.601 4.640 0.001 0.000 0.211 33 D C 1.246 177.654 176.300 0.180 0.000 0.964 33 D CA 0.563 54.594 54.000 0.051 0.000 0.877 33 D CB -0.329 40.505 40.800 0.057 0.000 0.924 33 D HN 0.438 nan 8.370 nan 0.000 0.515 34 F N 0.495 120.509 119.950 0.107 0.000 2.333 34 F HA 0.002 4.529 4.527 0.001 0.000 0.300 34 F C 2.273 178.098 175.800 0.042 0.000 1.083 34 F CA 0.344 58.375 58.000 0.051 0.000 1.395 34 F CB -0.803 38.175 39.000 -0.037 0.000 1.056 34 F HN -0.002 nan 8.300 nan 0.000 0.529 35 M N -0.456 119.263 119.600 0.199 0.000 2.229 35 M HA -0.188 4.292 4.480 0.001 0.000 0.264 35 M C 1.578 177.931 176.300 0.088 0.000 1.063 35 M CA 1.323 56.692 55.300 0.114 0.000 1.114 35 M CB -0.494 32.151 32.600 0.075 0.000 1.387 35 M HN -0.007 nan 8.290 nan 0.000 0.420 36 D N 0.499 120.962 120.400 0.104 0.000 2.178 36 D HA -0.091 4.549 4.640 0.001 0.000 0.201 36 D C 0.630 176.972 176.300 0.069 0.000 0.980 36 D CA 1.202 55.246 54.000 0.074 0.000 0.842 36 D CB -0.258 40.584 40.800 0.070 0.000 0.948 36 D HN 0.245 nan 8.370 nan 0.000 0.472 37 N N -0.405 118.356 118.700 0.101 0.000 2.727 37 N HA 0.148 4.888 4.740 0.001 0.000 0.252 37 N C -2.296 173.209 175.510 -0.007 0.000 1.283 37 N CA -1.618 51.465 53.050 0.054 0.000 0.782 37 N CB 1.547 40.102 38.487 0.114 0.000 1.199 37 N HN -0.296 nan 8.380 nan 0.000 0.520 38 P HA -0.100 nan 4.420 nan 0.000 0.218 38 P C 0.401 177.584 177.300 -0.195 0.000 1.146 38 P CA 1.062 64.124 63.100 -0.064 0.000 0.813 38 P CB 0.382 32.052 31.700 -0.049 0.000 0.778 39 D N -0.566 119.619 120.400 -0.357 0.000 2.263 39 D HA -0.112 4.528 4.640 0.001 0.000 0.208 39 D C 1.950 177.842 176.300 -0.680 0.000 0.971 39 D CA 1.428 55.046 54.000 -0.637 0.000 0.867 39 D CB -0.517 39.592 40.800 -1.151 0.000 0.929 39 D HN 0.281 nan 8.370 nan 0.000 0.492 40 S N 0.460 115.886 115.700 -0.457 0.000 2.465 40 S HA -0.085 4.385 4.470 0.001 0.000 0.241 40 S C 2.013 176.155 174.600 -0.763 0.000 1.000 40 S CA 0.905 58.923 58.200 -0.304 0.000 0.964 40 S CB -0.178 63.040 63.200 0.030 0.000 0.763 40 S HN 0.233 nan 8.310 nan 0.000 0.512 41 A N 0.906 123.293 122.820 -0.722 0.000 2.168 41 A HA 0.113 4.434 4.320 0.001 0.000 0.215 41 A C 0.958 178.242 177.584 -0.500 0.000 1.152 41 A CA 0.765 52.289 52.037 -0.854 0.000 0.716 41 A CB -0.346 18.462 19.000 -0.319 0.000 0.794 41 A HN 0.496 nan 8.150 nan 0.000 0.465 42 D N -0.821 119.349 120.400 -0.383 0.000 2.412 42 D HA 0.355 4.995 4.640 0.001 0.000 0.224 42 D C -2.023 174.058 176.300 -0.365 0.000 1.093 42 D CA -2.337 51.482 54.000 -0.301 0.000 0.850 42 D CB 1.432 42.131 40.800 -0.168 0.000 1.046 42 D HN -0.044 nan 8.370 nan 0.000 0.507 43 P HA -0.109 nan 4.420 nan 0.000 0.219 43 P C 0.832 177.951 177.300 -0.302 0.000 1.146 43 P CA 0.975 63.715 63.100 -0.601 0.000 0.808 43 P CB 0.402 31.520 31.700 -0.969 0.000 0.779 44 E N -1.405 118.687 120.200 -0.181 0.000 2.051 44 E HA -0.234 4.117 4.350 0.001 0.000 0.192 44 E C 1.983 178.582 176.600 -0.001 0.000 0.991 44 E CA 1.051 57.461 56.400 0.017 0.000 0.799 44 E CB -0.785 28.971 29.700 0.093 0.000 0.748 44 E HN 0.330 nan 8.360 nan 0.000 0.449 45 Y N 1.714 121.928 120.300 -0.144 0.000 2.207 45 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 45 Y C 2.013 177.823 175.900 -0.151 0.000 1.156 45 Y CA 1.266 59.286 58.100 -0.133 0.000 1.182 45 Y CB -0.017 38.355 38.460 -0.148 0.000 0.979 45 Y HN -0.036 nan 8.280 nan 0.000 0.521 46 I N 0.110 120.519 120.570 -0.269 0.000 2.252 46 I HA -0.282 3.889 4.170 0.001 0.000 0.245 46 I C 2.395 178.407 176.117 -0.175 0.000 1.102 46 I CA 1.301 62.392 61.300 -0.347 0.000 1.385 46 I CB -1.341 36.277 38.000 -0.636 0.000 1.064 46 I HN 0.364 nan 8.210 nan 0.000 0.414 47 L N 0.077 121.267 121.223 -0.055 0.000 2.046 47 L HA -0.176 4.165 4.340 0.001 0.000 0.208 47 L C 2.825 179.656 176.870 -0.066 0.000 1.077 47 L CA 1.223 56.073 54.840 0.017 0.000 0.747 47 L CB -0.511 41.614 42.059 0.111 0.000 0.896 47 L HN 0.168 nan 8.230 nan 0.000 0.432 48 R N -0.501 119.928 120.500 -0.119 0.000 2.081 48 R HA -0.185 4.156 4.340 0.001 0.000 0.235 48 R C 2.207 178.380 176.300 -0.213 0.000 1.131 48 R CA 1.220 57.233 56.100 -0.145 0.000 0.960 48 R CB -0.501 29.717 30.300 -0.138 0.000 0.856 48 R HN 0.190 nan 8.270 nan 0.000 0.436 49 L N 0.717 121.747 121.223 -0.321 0.000 2.046 49 L HA -0.104 4.236 4.340 0.001 0.000 0.208 49 L C 2.265 178.950 176.870 -0.308 0.000 1.077 49 L CA 1.883 56.518 54.840 -0.342 0.000 0.747 49 L CB -0.664 41.145 42.059 -0.418 0.000 0.896 49 L HN 0.116 nan 8.230 nan 0.000 0.432 50 A N -0.596 122.105 122.820 -0.198 0.000 1.873 50 A HA -0.235 4.086 4.320 0.001 0.000 0.215 50 A C 2.545 180.031 177.584 -0.165 0.000 1.186 50 A CA 1.732 53.684 52.037 -0.141 0.000 0.616 50 A CB -0.646 18.389 19.000 0.057 0.000 0.823 50 A HN 0.466 nan 8.150 nan 0.000 0.442 51 R N -0.419 120.013 120.500 -0.114 0.000 2.073 51 R HA -0.174 4.167 4.340 0.001 0.000 0.234 51 R C 1.179 177.401 176.300 -0.130 0.000 1.134 51 R CA 1.955 57.999 56.100 -0.093 0.000 0.952 51 R CB -0.380 29.878 30.300 -0.071 0.000 0.850 51 R HN 0.412 nan 8.270 nan 0.000 0.433 52 D N -0.192 120.108 120.400 -0.166 0.000 2.269 52 D HA -0.048 4.593 4.640 0.001 0.000 0.208 52 D C 1.277 177.461 176.300 -0.193 0.000 0.963 52 D CA 1.179 55.086 54.000 -0.154 0.000 0.864 52 D CB 0.157 40.870 40.800 -0.144 0.000 0.936 52 D HN 0.392 nan 8.370 nan 0.000 0.505 53 A N -0.413 122.204 122.820 -0.338 0.000 2.195 53 A HA 0.437 4.758 4.320 0.001 0.000 0.210 53 A C 1.695 179.118 177.584 -0.269 0.000 1.165 53 A CA 0.893 52.662 52.037 -0.446 0.000 0.806 53 A CB 0.012 18.395 19.000 -1.028 0.000 0.847 53 A HN 0.193 nan 8.150 nan 0.000 0.482 54 G N -1.188 107.514 108.800 -0.163 0.000 2.160 54 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 54 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 54 G C -0.097 174.946 174.900 0.238 0.000 1.022 54 G CA 0.091 45.199 45.100 0.014 0.000 0.741 54 G HN 0.212 nan 8.290 nan 0.000 0.508 55 F N 0.577 120.588 119.950 0.103 0.000 2.399 55 F HA 0.357 4.885 4.527 0.001 0.000 0.313 55 F C 1.568 177.431 175.800 0.104 0.000 1.202 55 F CA -0.997 57.101 58.000 0.163 0.000 1.192 55 F CB 0.396 39.473 39.000 0.128 0.000 1.256 55 F HN 0.036 nan 8.300 nan 0.000 0.558 56 D N -0.068 120.533 120.400 0.335 0.000 2.305 56 D HA 0.172 4.813 4.640 0.001 0.000 0.206 56 D C 0.895 177.320 176.300 0.209 0.000 0.974 56 D CA 0.797 54.909 54.000 0.187 0.000 0.871 56 D CB 0.704 41.615 40.800 0.185 0.000 0.947 56 D HN 0.563 nan 8.370 nan 0.000 0.516 57 G N 0.110 109.081 108.800 0.285 0.000 2.576 57 G HA2 0.460 4.420 3.960 0.001 0.000 0.290 57 G HA3 0.460 4.420 3.960 0.001 0.000 0.290 57 G C -1.366 173.663 174.900 0.215 0.000 1.442 57 G CA -0.468 44.822 45.100 0.316 0.000 0.792 57 G HN 0.022 nan 8.290 nan 0.000 0.491 58 V N -2.421 117.560 119.914 0.111 0.000 2.914 58 V HA 0.903 5.023 4.120 0.001 0.000 0.314 58 V C -0.669 175.393 176.094 -0.054 0.000 1.084 58 V CA -1.149 61.145 62.300 -0.010 0.000 0.963 58 V CB 1.693 33.352 31.823 -0.274 0.000 1.025 58 V HN 0.813 nan 8.190 nan 0.000 0.432 59 V N 3.790 123.753 119.914 0.082 0.000 2.378 59 V HA 0.641 4.762 4.120 0.001 0.000 0.288 59 V C -0.926 175.378 176.094 0.350 0.000 1.016 59 V CA -0.116 62.301 62.300 0.195 0.000 0.840 59 V CB 0.986 33.042 31.823 0.389 0.000 0.994 59 V HN 0.734 nan 8.190 nan 0.000 0.431 60 F N 1.855 121.899 119.950 0.156 0.000 2.563 60 F HA 0.576 5.104 4.527 0.001 0.000 0.316 60 F C 0.425 176.254 175.800 0.048 0.000 1.076 60 F CA -1.468 56.613 58.000 0.135 0.000 0.921 60 F CB 1.980 41.055 39.000 0.125 0.000 1.209 60 F HN 0.384 nan 8.300 nan 0.000 0.462 61 Q N 1.571 121.496 119.800 0.208 0.000 2.443 61 Q HA 0.145 4.485 4.340 0.001 0.000 0.232 61 Q C 1.492 177.546 176.000 0.089 0.000 1.026 61 Q CA -0.232 55.615 55.803 0.074 0.000 0.924 61 Q CB 0.813 29.553 28.738 0.003 0.000 1.256 61 Q HN 0.734 nan 8.270 nan 0.000 0.519 62 R N -0.054 120.471 120.500 0.043 0.000 2.117 62 R HA -0.146 4.195 4.340 0.001 0.000 0.243 62 R C 1.766 178.100 176.300 0.057 0.000 1.143 62 R CA 1.845 57.974 56.100 0.048 0.000 0.968 62 R CB -0.847 29.462 30.300 0.015 0.000 0.863 62 R HN 0.674 nan 8.270 nan 0.000 0.444 63 G N 1.673 110.494 108.800 0.035 0.000 2.408 63 G HA2 -0.108 3.852 3.960 0.001 0.000 0.217 63 G HA3 -0.108 3.852 3.960 0.001 0.000 0.217 63 G C 1.478 176.416 174.900 0.064 0.000 1.150 63 G CA 0.586 45.708 45.100 0.036 0.000 0.776 63 G HN 0.161 nan 8.290 nan 0.000 0.542 64 I N 1.845 122.433 120.570 0.029 0.000 2.252 64 I HA -0.051 4.119 4.170 0.001 0.000 0.245 64 I C 3.235 179.387 176.117 0.058 0.000 1.102 64 I CA 1.080 62.359 61.300 -0.033 0.000 1.385 64 I CB -1.357 36.414 38.000 -0.382 0.000 1.064 64 I HN 0.245 nan 8.210 nan 0.000 0.414 65 A N 0.547 123.477 122.820 0.182 0.000 1.883 65 A HA -0.258 4.062 4.320 0.001 0.000 0.217 65 A C 2.392 180.144 177.584 0.280 0.000 1.186 65 A CA 1.982 54.246 52.037 0.378 0.000 0.624 65 A CB -0.743 18.430 19.000 0.289 0.000 0.822 65 A HN 0.513 nan 8.150 nan 0.000 0.444 66 E N -0.618 119.678 120.200 0.160 0.000 2.077 66 E HA -0.230 4.120 4.350 0.001 0.000 0.193 66 E C 1.800 178.432 176.600 0.052 0.000 0.989 66 E CA 1.495 57.956 56.400 0.101 0.000 0.800 66 E CB -0.029 29.704 29.700 0.055 0.000 0.746 66 E HN 0.401 nan 8.360 nan 0.000 0.452 67 K N -1.045 119.364 120.400 0.014 0.000 2.228 67 K HA -0.033 4.287 4.320 0.001 0.000 0.202 67 K C 0.843 177.206 176.600 -0.395 0.000 1.051 67 K CA 1.026 57.184 56.287 -0.216 0.000 0.960 67 K CB 0.138 32.446 32.500 -0.320 0.000 0.743 67 K HN 0.267 nan 8.250 nan 0.000 0.458 68 Y N -3.076 117.261 120.300 0.062 0.000 2.494 68 Y HA 0.197 4.747 4.550 0.001 0.000 0.271 68 Y C -0.082 175.939 175.900 0.203 0.000 1.113 68 Y CA -0.935 57.213 58.100 0.079 0.000 1.240 68 Y CB 0.159 38.613 38.460 -0.009 0.000 1.268 68 Y HN -0.174 nan 8.280 nan 0.000 0.510 69 Y N 3.906 124.400 120.300 0.322 0.000 2.526 69 Y HA 0.140 4.690 4.550 0.001 0.000 0.330 69 Y C 0.659 176.664 175.900 0.176 0.000 1.156 69 Y CA -0.412 57.885 58.100 0.327 0.000 1.419 69 Y CB 0.559 39.215 38.460 0.326 0.000 1.250 69 Y HN 0.311 nan 8.280 nan 0.000 0.540 70 D N 2.227 122.297 120.400 -0.550 0.000 2.540 70 D HA 0.176 4.816 4.640 0.001 0.000 0.229 70 D C 1.304 177.254 176.300 -0.582 0.000 1.250 70 D CA 0.314 54.068 54.000 -0.411 0.000 0.817 70 D CB -0.142 40.558 40.800 -0.167 0.000 1.060 70 D HN 0.846 nan 8.370 nan 0.000 0.508 71 G N 0.833 108.891 108.800 -1.237 0.000 2.184 71 G HA2 -0.375 3.585 3.960 0.001 0.000 0.264 71 G HA3 -0.375 3.585 3.960 0.001 0.000 0.264 71 G C 1.167 175.907 174.900 -0.266 0.000 0.975 71 G CA 0.905 45.638 45.100 -0.612 0.000 0.642 71 G HN 0.730 nan 8.290 nan 0.000 0.536 72 S N -1.641 113.904 115.700 -0.258 0.000 2.470 72 S HA 0.511 4.981 4.470 0.001 0.000 0.225 72 S C 0.710 175.298 174.600 -0.020 0.000 1.006 72 S CA 0.940 59.081 58.200 -0.099 0.000 0.934 72 S CB 0.659 63.809 63.200 -0.084 0.000 0.778 72 S HN 1.059 nan 8.310 nan 0.000 0.517 73 V N 2.353 122.304 119.914 0.062 0.000 2.841 73 V HA 0.477 4.598 4.120 0.001 0.000 0.310 73 V C -2.843 173.359 176.094 0.181 0.000 1.090 73 V CA -2.309 60.050 62.300 0.097 0.000 0.930 73 V CB 1.873 33.756 31.823 0.100 0.000 1.014 73 V HN 0.027 nan 8.190 nan 0.000 0.425 74 P HA 0.136 nan 4.420 nan 0.000 0.264 74 P C -0.941 176.443 177.300 0.139 0.000 1.183 74 P CA 0.013 63.117 63.100 0.007 0.000 0.763 74 P CB 0.395 31.856 31.700 -0.397 0.000 0.807 75 L N 4.853 126.115 121.223 0.065 0.000 2.313 75 L HA 0.468 4.809 4.340 0.001 0.000 0.283 75 L C -0.856 176.072 176.870 0.098 0.000 1.013 75 L CA -0.337 54.427 54.840 -0.126 0.000 0.816 75 L CB 0.728 42.361 42.059 -0.710 0.000 1.236 75 L HN 0.229 nan 8.230 nan 0.000 0.419 76 I N 6.168 126.785 120.570 0.078 0.000 2.297 76 I HA 0.203 4.373 4.170 0.001 0.000 0.291 76 I C -0.521 175.626 176.117 0.049 0.000 1.033 76 I CA -0.591 60.758 61.300 0.082 0.000 1.253 76 I CB 1.281 39.332 38.000 0.085 0.000 1.396 76 I HN 0.398 nan 8.210 nan 0.000 0.476 77 L N 7.462 128.704 121.223 0.032 0.000 2.295 77 L HA 0.238 4.579 4.340 0.001 0.000 0.288 77 L C 0.159 177.030 176.870 0.001 0.000 1.079 77 L CA -0.354 54.499 54.840 0.022 0.000 0.830 77 L CB 0.435 42.496 42.059 0.003 0.000 1.200 77 L HN 0.497 nan 8.230 nan 0.000 0.438 78 K N 4.690 125.071 120.400 -0.031 0.000 2.338 78 K HA 0.168 4.489 4.320 0.001 0.000 0.290 78 K C 0.803 177.318 176.600 -0.141 0.000 1.069 78 K CA 0.173 56.350 56.287 -0.184 0.000 0.941 78 K CB 0.390 32.727 32.500 -0.272 0.000 1.023 78 K HN 0.680 nan 8.250 nan 0.000 0.477 79 L N 2.375 123.528 121.223 -0.117 0.000 2.131 79 L HA -0.029 4.311 4.340 0.001 0.000 0.206 79 L C 0.766 177.590 176.870 -0.076 0.000 1.087 79 L CA 0.282 55.098 54.840 -0.040 0.000 0.767 79 L CB -0.478 41.620 42.059 0.065 0.000 0.917 79 L HN 0.683 nan 8.230 nan 0.000 0.441 80 N N 0.354 118.936 118.700 -0.198 0.000 2.459 80 N HA 0.560 5.300 4.740 0.001 0.000 0.288 80 N C -0.477 174.851 175.510 -0.304 0.000 1.186 80 N CA -0.305 52.577 53.050 -0.280 0.000 0.917 80 N CB 1.920 40.112 38.487 -0.491 0.000 1.219 80 N HN -0.042 nan 8.380 nan 0.000 0.525 81 G N -0.853 107.796 108.800 -0.252 0.000 2.755 81 G HA2 0.526 4.486 3.960 0.001 0.000 0.297 81 G HA3 0.526 4.486 3.960 0.001 0.000 0.297 81 G C -1.502 173.275 174.900 -0.204 0.000 1.441 81 G CA -0.965 44.006 45.100 -0.216 0.000 0.964 81 G HN 0.923 nan 8.290 nan 0.000 0.540 82 K N -1.008 119.279 120.400 -0.189 0.000 2.409 82 K HA 0.891 5.211 4.320 0.001 0.000 0.252 82 K C -0.222 176.269 176.600 -0.182 0.000 1.036 82 K CA -0.809 55.352 56.287 -0.210 0.000 0.871 82 K CB 2.022 34.374 32.500 -0.246 0.000 1.374 82 K HN 0.659 nan 8.250 nan 0.000 0.459 83 T N -2.601 111.860 114.554 -0.155 0.000 2.950 83 T HA 0.219 4.570 4.350 0.001 0.000 0.288 83 T C 0.963 175.614 174.700 -0.081 0.000 1.035 83 T CA -0.289 61.737 62.100 -0.122 0.000 1.028 83 T CB 1.307 70.129 68.868 -0.076 0.000 1.109 83 T HN 0.725 nan 8.240 nan 0.000 0.514 84 T N -0.304 114.191 114.554 -0.099 0.000 3.113 84 T HA 0.118 4.469 4.350 0.001 0.000 0.256 84 T C 1.769 176.464 174.700 -0.008 0.000 1.131 84 T CA 0.160 62.231 62.100 -0.049 0.000 1.074 84 T CB -0.607 68.240 68.868 -0.035 0.000 0.944 84 T HN 0.542 nan 8.240 nan 0.000 0.516 85 L N -0.642 120.582 121.223 0.001 0.000 2.217 85 L HA 0.191 4.531 4.340 0.001 0.000 0.211 85 L C 1.234 178.126 176.870 0.036 0.000 1.107 85 L CA 0.252 55.098 54.840 0.010 0.000 0.783 85 L CB -0.571 41.491 42.059 0.005 0.000 0.919 85 L HN 0.335 nan 8.230 nan 0.000 0.442 86 Y N 1.060 121.315 120.300 -0.075 0.000 2.511 86 Y HA -0.053 4.498 4.550 0.001 0.000 0.332 86 Y C 1.036 176.896 175.900 -0.067 0.000 1.177 86 Y CA 0.335 58.392 58.100 -0.072 0.000 1.422 86 Y CB 0.343 38.746 38.460 -0.094 0.000 1.271 86 Y HN 0.002 nan 8.280 nan 0.000 0.550 87 N N 2.527 120.835 118.700 -0.653 0.000 2.227 87 N HA 0.159 4.899 4.740 0.001 0.000 0.196 87 N C 0.700 175.799 175.510 -0.685 0.000 1.142 87 N CA 0.014 52.750 53.050 -0.523 0.000 0.887 87 N CB 0.266 38.578 38.487 -0.292 0.000 1.022 87 N HN 0.854 nan 8.380 nan 0.000 0.500 88 G N 0.533 108.550 108.800 -1.304 0.000 2.529 88 G HA2 0.013 3.973 3.960 0.001 0.000 0.277 88 G HA3 0.013 3.973 3.960 0.001 0.000 0.277 88 G C 0.059 174.847 174.900 -0.186 0.000 1.383 88 G CA -0.324 44.410 45.100 -0.610 0.000 1.050 88 G HN 0.075 nan 8.290 nan 0.000 0.526 89 E N 0.987 121.258 120.200 0.119 0.000 2.415 89 E HA 0.109 4.459 4.350 0.001 0.000 0.263 89 E C -2.005 174.800 176.600 0.341 0.000 0.995 89 E CA -1.311 55.198 56.400 0.181 0.000 0.915 89 E CB 0.552 30.336 29.700 0.140 0.000 0.951 89 E HN 0.058 nan 8.360 nan 0.000 0.449 90 P HA -0.057 nan 4.420 nan 0.000 0.260 90 P C -0.590 176.678 177.300 -0.053 0.000 1.185 90 P CA 0.440 63.465 63.100 -0.125 0.000 0.763 90 P CB 0.481 31.894 31.700 -0.478 0.000 0.776 91 V N 2.958 122.769 119.914 -0.171 0.000 3.000 91 V HA 0.598 4.718 4.120 0.001 0.000 0.300 91 V C -1.382 174.570 176.094 -0.237 0.000 1.251 91 V CA -0.336 61.844 62.300 -0.200 0.000 0.972 91 V CB 2.491 33.966 31.823 -0.581 0.000 1.065 91 V HN 0.446 nan 8.190 nan 0.000 0.431 92 S N 4.724 120.338 115.700 -0.144 0.000 2.736 92 S HA 0.721 5.191 4.470 0.001 0.000 0.285 92 S C -0.981 173.449 174.600 -0.283 0.000 1.163 92 S CA -0.040 58.027 58.200 -0.221 0.000 1.025 92 S CB 1.306 64.415 63.200 -0.152 0.000 1.030 92 S HN 1.792 nan 8.310 nan 0.000 0.486 93 V N 2.854 122.623 119.914 -0.242 0.000 2.732 93 V HA 0.989 5.109 4.120 0.001 0.000 0.310 93 V C 0.507 176.544 176.094 -0.096 0.000 1.053 93 V CA -0.856 61.358 62.300 -0.143 0.000 0.957 93 V CB 1.045 32.780 31.823 -0.146 0.000 1.018 93 V HN 1.081 nan 8.190 nan 0.000 0.452 94 A N 2.945 125.781 122.820 0.028 0.000 2.488 94 A HA 0.406 4.727 4.320 0.001 0.000 0.249 94 A C 0.720 178.290 177.584 -0.024 0.000 1.083 94 A CA 0.275 52.337 52.037 0.041 0.000 0.768 94 A CB -0.573 18.494 19.000 0.111 0.000 1.017 94 A HN 1.330 nan 8.150 nan 0.000 0.496 95 N N 0.309 118.984 118.700 -0.042 0.000 2.203 95 N HA 0.246 4.986 4.740 0.001 0.000 0.207 95 N C -0.358 175.134 175.510 -0.029 0.000 1.130 95 N CA -0.010 53.014 53.050 -0.043 0.000 0.861 95 N CB 0.519 38.971 38.487 -0.058 0.000 1.005 95 N HN 0.496 nan 8.380 nan 0.000 0.507 96 C N 0.403 119.690 119.300 -0.022 0.000 3.082 96 C HA 0.729 5.190 4.460 0.001 0.000 0.324 96 C C -0.506 174.469 174.990 -0.025 0.000 1.210 96 C CA -0.622 58.382 59.018 -0.023 0.000 1.366 96 C CB 0.826 28.552 27.740 -0.023 0.000 1.756 96 C HN 0.520 nan 8.230 nan 0.000 0.485 97 S N 2.955 118.631 115.700 -0.041 0.000 2.672 97 S HA 0.506 4.976 4.470 0.001 0.000 0.276 97 S C 0.863 175.400 174.600 -0.106 0.000 1.207 97 S CA -0.405 57.760 58.200 -0.059 0.000 1.002 97 S CB 1.310 64.474 63.200 -0.060 0.000 0.998 97 S HN 0.821 nan 8.310 nan 0.000 0.542 98 V N 1.207 121.041 119.914 -0.133 0.000 2.343 98 V HA -0.154 3.966 4.120 0.001 0.000 0.247 98 V C 2.778 178.586 176.094 -0.477 0.000 1.051 98 V CA 2.311 64.482 62.300 -0.214 0.000 1.036 98 V CB -1.211 30.535 31.823 -0.129 0.000 0.654 98 V HN 1.062 nan 8.190 nan 0.000 0.451 99 E N 0.282 120.099 120.200 -0.637 0.000 2.058 99 E HA -0.292 4.059 4.350 0.001 0.000 0.194 99 E C 2.168 178.546 176.600 -0.370 0.000 0.997 99 E CA 1.856 57.766 56.400 -0.817 0.000 0.801 99 E CB -0.101 29.347 29.700 -0.421 0.000 0.746 99 E HN 0.718 nan 8.360 nan 0.000 0.450 100 E N -0.026 120.051 120.200 -0.205 0.000 2.110 100 E HA -0.182 4.168 4.350 0.001 0.000 0.193 100 E C 2.010 178.555 176.600 -0.092 0.000 0.988 100 E CA 0.858 57.194 56.400 -0.108 0.000 0.804 100 E CB -0.135 29.527 29.700 -0.063 0.000 0.745 100 E HN 0.380 nan 8.360 nan 0.000 0.458 101 A N 0.842 123.593 122.820 -0.114 0.000 1.908 101 A HA -0.180 4.141 4.320 0.001 0.000 0.218 101 A C 2.492 180.035 177.584 -0.068 0.000 1.181 101 A CA 1.319 53.311 52.037 -0.075 0.000 0.627 101 A CB -0.765 18.194 19.000 -0.069 0.000 0.818 101 A HN 0.131 nan 8.150 nan 0.000 0.445 102 V N -0.459 119.377 119.914 -0.131 0.000 2.287 102 V HA -0.240 3.881 4.120 0.001 0.000 0.248 102 V C 2.790 178.874 176.094 -0.017 0.000 1.053 102 V CA 2.394 64.649 62.300 -0.076 0.000 1.027 102 V CB -0.816 30.921 31.823 -0.144 0.000 0.646 102 V HN 0.651 nan 8.190 nan 0.000 0.447 103 S N -0.752 114.927 115.700 -0.035 0.000 2.419 103 S HA -0.058 4.413 4.470 0.001 0.000 0.233 103 S C 1.651 176.276 174.600 0.041 0.000 1.016 103 S CA 1.207 59.413 58.200 0.008 0.000 0.974 103 S CB -0.288 62.909 63.200 -0.005 0.000 0.786 103 S HN 0.552 nan 8.310 nan 0.000 0.492 104 L N 0.348 121.596 121.223 0.041 0.000 2.591 104 L HA 0.275 4.616 4.340 0.001 0.000 0.228 104 L C 1.583 178.539 176.870 0.144 0.000 1.133 104 L CA 0.468 55.362 54.840 0.089 0.000 0.880 104 L CB -0.146 41.953 42.059 0.067 0.000 1.033 104 L HN 0.524 nan 8.230 nan 0.000 0.450 105 G N -0.117 108.752 108.800 0.116 0.000 2.134 105 G HA2 -0.211 3.750 3.960 0.001 0.000 0.209 105 G HA3 -0.211 3.750 3.960 0.001 0.000 0.209 105 G C 0.336 175.286 174.900 0.083 0.000 0.993 105 G CA -0.140 45.066 45.100 0.176 0.000 0.669 105 G HN 0.441 nan 8.290 nan 0.000 0.519 106 A N 0.065 122.890 122.820 0.008 0.000 2.462 106 A HA 0.711 5.032 4.320 0.001 0.000 0.243 106 A C 1.370 179.000 177.584 0.076 0.000 1.076 106 A CA 1.136 53.171 52.037 -0.003 0.000 0.773 106 A CB 0.573 19.572 19.000 -0.001 0.000 1.010 106 A HN 0.905 nan 8.150 nan 0.000 0.493 107 S N 0.257 116.041 115.700 0.139 0.000 2.535 107 S HA 0.494 4.964 4.470 0.001 0.000 0.214 107 S C 0.541 175.332 174.600 0.319 0.000 0.980 107 S CA 0.571 58.889 58.200 0.197 0.000 0.907 107 S CB -0.007 63.268 63.200 0.125 0.000 0.790 107 S HN 1.370 nan 8.310 nan 0.000 0.510 108 A N 0.837 123.829 122.820 0.286 0.000 2.601 108 A HA 0.702 5.022 4.320 0.001 0.000 0.291 108 A C -1.255 176.410 177.584 0.135 0.000 1.075 108 A CA -0.760 51.419 52.037 0.235 0.000 0.671 108 A CB 0.807 19.969 19.000 0.271 0.000 1.277 108 A HN 0.476 nan 8.150 nan 0.000 0.417 109 V N -1.553 118.426 119.914 0.108 0.000 2.914 109 V HA 1.009 5.129 4.120 0.001 0.000 0.314 109 V C 0.142 176.302 176.094 0.110 0.000 1.084 109 V CA -0.024 62.323 62.300 0.078 0.000 0.963 109 V CB 1.465 33.314 31.823 0.044 0.000 1.025 109 V HN 1.919 nan 8.190 nan 0.000 0.432 110 G N 1.353 110.204 108.800 0.085 0.000 2.482 110 G HA2 0.700 4.660 3.960 0.001 0.000 0.317 110 G HA3 0.700 4.660 3.960 0.001 0.000 0.317 110 G C -2.120 172.756 174.900 -0.041 0.000 1.241 110 G CA -0.821 44.339 45.100 0.100 0.000 0.967 110 G HN 1.190 nan 8.290 nan 0.000 0.482 111 Y N 0.341 120.540 120.300 -0.168 0.000 2.442 111 Y HA 0.481 5.031 4.550 0.001 0.000 0.330 111 Y C -0.277 175.498 175.900 -0.209 0.000 1.100 111 Y CA -0.588 57.378 58.100 -0.223 0.000 1.034 111 Y CB 2.039 40.431 38.460 -0.114 0.000 1.285 111 Y HN 0.600 nan 8.280 nan 0.000 0.440 112 T N 7.158 121.279 114.554 -0.721 0.000 2.771 112 T HA 0.545 4.895 4.350 0.001 0.000 0.291 112 T C -0.186 174.121 174.700 -0.655 0.000 0.954 112 T CA -0.347 61.378 62.100 -0.625 0.000 1.045 112 T CB -0.005 68.425 68.868 -0.729 0.000 0.917 112 T HN 0.530 nan 8.240 nan 0.000 0.484 113 I N -0.038 120.301 120.570 -0.384 0.000 2.562 113 I HA 0.611 4.782 4.170 0.001 0.000 0.301 113 I C -1.369 174.516 176.117 -0.387 0.000 1.003 113 I CA -1.347 59.800 61.300 -0.256 0.000 1.127 113 I CB 1.574 39.666 38.000 0.154 0.000 1.304 113 I HN 0.462 nan 8.210 nan 0.000 0.446 114 Y N 3.524 123.845 120.300 0.035 0.000 2.837 114 Y HA 0.481 5.031 4.550 0.001 0.000 0.356 114 Y C -2.510 173.393 175.900 0.004 0.000 1.035 114 Y CA -2.876 55.253 58.100 0.048 0.000 1.165 114 Y CB 0.307 38.782 38.460 0.025 0.000 1.147 114 Y HN 0.383 nan 8.280 nan 0.000 0.628 115 P HA 0.107 nan 4.420 nan 0.000 0.264 115 P C 1.067 178.390 177.300 0.039 0.000 1.183 115 P CA 1.641 64.796 63.100 0.093 0.000 0.763 115 P CB 0.868 32.605 31.700 0.062 0.000 0.807 116 G N 1.706 110.511 108.800 0.009 0.000 2.258 116 G HA2 -0.262 3.699 3.960 0.001 0.000 0.233 116 G HA3 -0.262 3.699 3.960 0.001 0.000 0.233 116 G C 0.609 175.520 174.900 0.018 0.000 1.006 116 G CA 0.186 45.293 45.100 0.013 0.000 0.620 116 G HN 0.778 nan 8.290 nan 0.000 0.511 117 S N 0.989 116.703 115.700 0.023 0.000 2.563 117 S HA 0.430 4.900 4.470 0.001 0.000 0.284 117 S C 2.004 176.599 174.600 -0.009 0.000 1.331 117 S CA 0.866 59.079 58.200 0.021 0.000 1.047 117 S CB 0.851 64.088 63.200 0.062 0.000 0.859 117 S HN 1.604 nan 8.310 nan 0.000 0.514 118 G N 2.726 111.504 108.800 -0.036 0.000 2.499 118 G HA2 -0.157 3.804 3.960 0.001 0.000 0.221 118 G HA3 -0.157 3.804 3.960 0.001 0.000 0.221 118 G C 0.699 175.488 174.900 -0.184 0.000 1.109 118 G CA 0.551 45.590 45.100 -0.101 0.000 0.749 118 G HN 0.753 nan 8.290 nan 0.000 0.568 119 F N 0.776 120.628 119.950 -0.162 0.000 2.639 119 F HA 0.183 4.711 4.527 0.001 0.000 0.300 119 F C 2.180 177.604 175.800 -0.627 0.000 1.109 119 F CA 0.073 57.753 58.000 -0.533 0.000 1.335 119 F CB 0.371 39.119 39.000 -0.420 0.000 1.014 119 F HN 0.347 nan 8.300 nan 0.000 0.537 120 E N 1.231 121.276 120.200 -0.260 0.000 2.118 120 E HA -0.259 4.091 4.350 0.001 0.000 0.195 120 E C 1.951 178.117 176.600 -0.723 0.000 0.992 120 E CA 1.867 57.970 56.400 -0.496 0.000 0.804 120 E CB -0.850 28.574 29.700 -0.461 0.000 0.741 120 E HN 0.682 nan 8.360 nan 0.000 0.458 121 W N 1.995 123.130 121.300 -0.274 0.000 2.342 121 W HA -0.114 4.547 4.660 0.001 0.000 0.297 121 W C 1.847 178.369 176.519 0.005 0.000 1.213 121 W CA 1.136 58.427 57.345 -0.090 0.000 1.251 121 W CB -0.715 28.760 29.460 0.024 0.000 1.136 121 W HN 0.073 nan 8.180 nan 0.000 0.526 122 K N 0.819 120.821 120.400 -0.663 0.000 2.097 122 K HA -0.146 4.174 4.320 0.001 0.000 0.206 122 K C 2.280 178.786 176.600 -0.157 0.000 1.049 122 K CA 2.011 57.993 56.287 -0.508 0.000 0.933 122 K CB -0.294 31.695 32.500 -0.851 0.000 0.717 122 K HN 0.105 nan 8.250 nan 0.000 0.442 123 M N -0.401 119.103 119.600 -0.161 0.000 2.288 123 M HA -0.037 4.444 4.480 0.001 0.000 0.266 123 M C 1.526 177.962 176.300 0.227 0.000 1.072 123 M CA 0.900 56.242 55.300 0.070 0.000 1.132 123 M CB -0.021 32.603 32.600 0.041 0.000 1.386 123 M HN 0.038 nan 8.290 nan 0.000 0.432 124 F N 0.794 120.793 119.950 0.082 0.000 2.186 124 F HA -0.139 4.388 4.527 0.001 0.000 0.299 124 F C 2.456 178.285 175.800 0.047 0.000 1.090 124 F CA 1.277 59.318 58.000 0.067 0.000 1.307 124 F CB -1.223 37.837 39.000 0.100 0.000 1.019 124 F HN 0.292 nan 8.300 nan 0.000 0.489 125 E N 0.456 120.818 120.200 0.270 0.000 2.051 125 E HA -0.257 4.094 4.350 0.001 0.000 0.192 125 E C 2.166 178.816 176.600 0.083 0.000 0.991 125 E CA 1.485 57.996 56.400 0.186 0.000 0.799 125 E CB -0.183 29.660 29.700 0.238 0.000 0.748 125 E HN 0.502 nan 8.360 nan 0.000 0.449 126 E N -0.099 120.129 120.200 0.046 0.000 2.106 126 E HA -0.181 4.170 4.350 0.001 0.000 0.192 126 E C 2.161 178.627 176.600 -0.223 0.000 0.984 126 E CA 0.700 57.068 56.400 -0.053 0.000 0.806 126 E CB -0.046 29.652 29.700 -0.004 0.000 0.750 126 E HN 0.253 nan 8.360 nan 0.000 0.458 127 L N 0.749 121.806 121.223 -0.276 0.000 2.131 127 L HA -0.086 4.255 4.340 0.001 0.000 0.210 127 L C 2.152 178.910 176.870 -0.188 0.000 1.092 127 L CA 1.975 56.578 54.840 -0.395 0.000 0.759 127 L CB -0.717 41.216 42.059 -0.211 0.000 0.903 127 L HN 0.171 nan 8.230 nan 0.000 0.435 128 A N -0.345 122.429 122.820 -0.077 0.000 1.908 128 A HA -0.240 4.081 4.320 0.001 0.000 0.218 128 A C 2.426 179.982 177.584 -0.048 0.000 1.181 128 A CA 1.949 53.961 52.037 -0.041 0.000 0.627 128 A CB -0.499 18.505 19.000 0.007 0.000 0.818 128 A HN 0.521 nan 8.150 nan 0.000 0.445 129 R N -0.810 119.657 120.500 -0.055 0.000 2.073 129 R HA 0.045 4.385 4.340 0.001 0.000 0.229 129 R C 2.035 178.303 176.300 -0.053 0.000 1.120 129 R CA 1.407 57.483 56.100 -0.038 0.000 0.967 129 R CB -0.464 29.820 30.300 -0.027 0.000 0.862 129 R HN 0.554 nan 8.270 nan 0.000 0.436 130 I N 1.132 121.628 120.570 -0.124 0.000 2.226 130 I HA -0.279 3.891 4.170 0.001 0.000 0.245 130 I C 2.486 178.559 176.117 -0.073 0.000 1.100 130 I CA 1.145 62.368 61.300 -0.128 0.000 1.374 130 I CB -0.181 37.654 38.000 -0.275 0.000 1.057 130 I HN 0.017 nan 8.210 nan 0.000 0.413 131 K N 1.520 121.868 120.400 -0.086 0.000 2.032 131 K HA -0.222 4.098 4.320 0.001 0.000 0.209 131 K C 2.220 178.815 176.600 -0.009 0.000 1.048 131 K CA 1.675 57.935 56.287 -0.046 0.000 0.927 131 K CB -0.377 32.088 32.500 -0.057 0.000 0.712 131 K HN 0.078 nan 8.250 nan 0.000 0.441 132 R N 0.085 120.580 120.500 -0.008 0.000 2.091 132 R HA -0.153 4.187 4.340 0.001 0.000 0.238 132 R C 1.388 177.714 176.300 0.043 0.000 1.136 132 R CA 2.137 58.243 56.100 0.010 0.000 0.959 132 R CB -0.327 29.976 30.300 0.006 0.000 0.856 132 R HN 0.280 nan 8.270 nan 0.000 0.437 133 D N 0.014 120.459 120.400 0.075 0.000 2.144 133 D HA -0.081 4.560 4.640 0.001 0.000 0.200 133 D C 1.721 178.163 176.300 0.236 0.000 0.978 133 D CA 1.355 55.468 54.000 0.189 0.000 0.833 133 D CB -0.237 40.678 40.800 0.192 0.000 0.961 133 D HN 0.374 nan 8.370 nan 0.000 0.470 134 A N 0.603 123.498 122.820 0.126 0.000 1.908 134 A HA -0.166 4.155 4.320 0.001 0.000 0.218 134 A C 2.519 180.174 177.584 0.118 0.000 1.181 134 A CA 1.374 53.483 52.037 0.120 0.000 0.627 134 A CB -0.785 18.251 19.000 0.061 0.000 0.818 134 A HN 0.150 nan 8.150 nan 0.000 0.445 135 V N 0.229 120.187 119.914 0.073 0.000 2.295 135 V HA -0.286 3.835 4.120 0.001 0.000 0.246 135 V C 2.545 178.657 176.094 0.030 0.000 1.049 135 V CA 2.424 64.750 62.300 0.044 0.000 1.024 135 V CB -0.690 31.144 31.823 0.017 0.000 0.648 135 V HN 0.714 nan 8.190 nan 0.000 0.447 136 K N -0.446 119.961 120.400 0.011 0.000 2.063 136 K HA -0.194 4.127 4.320 0.001 0.000 0.208 136 K C 1.790 178.274 176.600 -0.194 0.000 1.048 136 K CA 2.062 58.279 56.287 -0.116 0.000 0.928 136 K CB -0.219 32.175 32.500 -0.176 0.000 0.713 136 K HN 0.442 nan 8.250 nan 0.000 0.442 137 F N 0.598 120.558 119.950 0.017 0.000 2.765 137 F HA 0.091 4.619 4.527 0.001 0.000 0.302 137 F C 0.143 175.963 175.800 0.032 0.000 1.111 137 F CA 0.323 58.337 58.000 0.024 0.000 1.359 137 F CB 0.206 39.222 39.000 0.026 0.000 1.097 137 F HN 0.158 nan 8.300 nan 0.000 0.577 138 D N 0.846 121.340 120.400 0.156 0.000 2.723 138 D HA -0.191 4.450 4.640 0.001 0.000 0.236 138 D C -0.993 175.391 176.300 0.139 0.000 1.138 138 D CA 0.337 54.407 54.000 0.116 0.000 0.676 138 D CB -1.090 39.759 40.800 0.083 0.000 1.069 138 D HN -0.033 nan 8.370 nan 0.000 0.430 139 L N 0.618 121.935 121.223 0.156 0.000 2.305 139 L HA 0.544 4.884 4.340 0.001 0.000 0.284 139 L C -1.944 175.011 176.870 0.142 0.000 1.013 139 L CA -1.924 53.010 54.840 0.155 0.000 0.819 139 L CB 1.516 43.658 42.059 0.139 0.000 1.227 139 L HN -0.139 nan 8.230 nan 0.000 0.417 140 P HA 0.068 nan 4.420 nan 0.000 0.266 140 P C -0.952 176.399 177.300 0.086 0.000 1.195 140 P CA -0.268 62.917 63.100 0.143 0.000 0.768 140 P CB 0.509 32.368 31.700 0.265 0.000 0.838 141 L N 4.877 126.110 121.223 0.017 0.000 2.272 141 L HA 0.361 4.702 4.340 0.001 0.000 0.289 141 L C -1.023 175.811 176.870 -0.060 0.000 1.032 141 L CA -0.327 54.514 54.840 0.002 0.000 0.810 141 L CB 1.021 43.075 42.059 -0.008 0.000 1.205 141 L HN 0.033 nan 8.230 nan 0.000 0.422 142 V N 6.189 126.099 119.914 -0.007 0.000 2.347 142 V HA 0.433 4.554 4.120 0.001 0.000 0.280 142 V C -0.138 176.055 176.094 0.166 0.000 1.021 142 V CA -0.694 61.577 62.300 -0.049 0.000 0.847 142 V CB 1.454 33.243 31.823 -0.057 0.000 0.990 142 V HN 0.523 nan 8.190 nan 0.000 0.444 143 V N 4.368 124.318 119.914 0.059 0.000 2.370 143 V HA 0.323 4.443 4.120 0.001 0.000 0.279 143 V C -0.205 175.956 176.094 0.112 0.000 1.029 143 V CA -0.588 61.801 62.300 0.148 0.000 0.870 143 V CB 1.526 33.377 31.823 0.047 0.000 0.984 143 V HN 0.828 nan 8.190 nan 0.000 0.451 144 W N 3.335 124.478 121.300 -0.262 0.000 2.437 144 W HA 0.309 4.969 4.660 0.001 0.000 0.312 144 W C 0.482 176.671 176.519 -0.549 0.000 1.242 144 W CA -0.294 56.757 57.345 -0.490 0.000 1.340 144 W CB 1.451 30.551 29.460 -0.599 0.000 1.327 144 W HN 0.479 nan 8.180 nan 0.000 0.476 145 S N 4.832 120.355 115.700 -0.294 0.000 2.532 145 S HA 0.343 4.814 4.470 0.001 0.000 0.318 145 S C -1.163 173.451 174.600 0.023 0.000 1.083 145 S CA -0.458 57.672 58.200 -0.116 0.000 1.131 145 S CB 0.003 63.194 63.200 -0.015 0.000 0.973 145 S HN 0.296 nan 8.310 nan 0.000 0.468 146 Y N 4.484 124.844 120.300 0.100 0.000 2.787 146 Y HA 0.382 4.933 4.550 0.001 0.000 0.352 146 Y C -2.502 173.523 175.900 0.208 0.000 1.027 146 Y CA -3.161 55.042 58.100 0.172 0.000 1.219 146 Y CB 0.514 39.124 38.460 0.249 0.000 1.110 146 Y HN 0.441 nan 8.280 nan 0.000 0.614 147 P HA 0.138 nan 4.420 nan 0.000 0.262 147 P C -0.083 177.333 177.300 0.194 0.000 1.182 147 P CA 0.321 63.537 63.100 0.193 0.000 0.761 147 P CB 0.643 32.410 31.700 0.112 0.000 0.795 148 R N 2.397 122.996 120.500 0.166 0.000 2.579 148 R HA 0.531 4.872 4.340 0.001 0.000 0.260 148 R C -0.453 175.876 176.300 0.049 0.000 1.103 148 R CA -0.002 56.156 56.100 0.098 0.000 0.942 148 R CB 1.317 31.667 30.300 0.083 0.000 1.251 148 R HN 0.727 nan 8.270 nan 0.000 0.450 149 G N 1.400 110.210 108.800 0.017 0.000 2.698 149 G HA2 0.224 4.185 3.960 0.001 0.000 0.225 149 G HA3 0.224 4.185 3.960 0.001 0.000 0.225 149 G C 0.509 175.419 174.900 0.016 0.000 1.345 149 G CA -0.227 44.876 45.100 0.005 0.000 0.871 149 G HN 1.605 nan 8.290 nan 0.000 0.540 150 G N -0.476 108.330 108.800 0.009 0.000 2.634 150 G HA2 -0.293 3.668 3.960 0.001 0.000 0.309 150 G HA3 -0.293 3.668 3.960 0.001 0.000 0.309 150 G C 1.042 175.955 174.900 0.022 0.000 1.265 150 G CA 1.478 46.587 45.100 0.016 0.000 0.998 150 G HN 1.605 nan 8.290 nan 0.000 0.551 151 K N -0.014 120.406 120.400 0.033 0.000 2.444 151 K HA 0.327 4.648 4.320 0.001 0.000 0.193 151 K C 0.727 177.354 176.600 0.045 0.000 1.024 151 K CA 0.131 56.442 56.287 0.040 0.000 1.077 151 K CB 0.429 32.961 32.500 0.054 0.000 0.833 151 K HN 0.258 nan 8.250 nan 0.000 0.517 152 V N 2.552 122.492 119.914 0.043 0.000 2.479 152 V HA -0.050 4.071 4.120 0.001 0.000 0.281 152 V C 1.260 177.377 176.094 0.038 0.000 1.031 152 V CA 0.082 62.412 62.300 0.050 0.000 1.038 152 V CB 0.926 32.783 31.823 0.056 0.000 0.981 152 V HN 0.100 nan 8.190 nan 0.000 0.478 153 V N 1.725 121.663 119.914 0.040 0.000 2.911 153 V HA 0.377 4.498 4.120 0.001 0.000 0.237 153 V C 0.757 176.868 176.094 0.029 0.000 1.156 153 V CA 0.266 62.583 62.300 0.028 0.000 1.180 153 V CB 0.136 31.973 31.823 0.024 0.000 0.932 153 V HN 0.685 nan 8.190 nan 0.000 0.483 154 N N 1.181 119.903 118.700 0.038 0.000 2.511 154 N HA 0.282 5.022 4.740 0.001 0.000 0.249 154 N C 0.571 176.112 175.510 0.051 0.000 0.971 154 N CA -0.117 52.955 53.050 0.036 0.000 0.938 154 N CB 1.505 40.011 38.487 0.032 0.000 1.131 154 N HN 0.435 nan 8.380 nan 0.000 0.505 155 E N 0.765 120.994 120.200 0.048 0.000 2.274 155 E HA -0.092 4.258 4.350 0.001 0.000 0.194 155 E C 0.629 177.278 176.600 0.083 0.000 0.996 155 E CA 1.231 57.673 56.400 0.069 0.000 0.840 155 E CB 0.244 29.975 29.700 0.052 0.000 0.772 155 E HN 0.742 nan 8.360 nan 0.000 0.491 156 T N -1.719 112.869 114.554 0.056 0.000 3.122 156 T HA 0.414 4.764 4.350 0.001 0.000 0.250 156 T C 0.642 175.370 174.700 0.047 0.000 1.067 156 T CA -0.147 61.983 62.100 0.050 0.000 0.966 156 T CB 0.321 69.193 68.868 0.007 0.000 1.002 156 T HN 0.063 nan 8.240 nan 0.000 0.542 157 A N 2.924 125.780 122.820 0.060 0.000 2.531 157 A HA 0.431 4.751 4.320 0.001 0.000 0.236 157 A C -0.826 176.814 177.584 0.094 0.000 1.062 157 A CA -1.144 50.931 52.037 0.063 0.000 0.760 157 A CB 0.177 19.218 19.000 0.067 0.000 0.995 157 A HN 0.186 nan 8.150 nan 0.000 0.501 158 P HA -0.213 nan 4.420 nan 0.000 0.215 158 P C 1.396 178.803 177.300 0.179 0.000 1.153 158 P CA 1.648 64.827 63.100 0.131 0.000 0.853 158 P CB 0.109 31.866 31.700 0.095 0.000 0.788 159 E N -0.252 120.039 120.200 0.153 0.000 2.204 159 E HA -0.128 4.222 4.350 0.001 0.000 0.194 159 E C 1.763 178.497 176.600 0.224 0.000 0.989 159 E CA 1.171 57.680 56.400 0.181 0.000 0.824 159 E CB -0.914 28.863 29.700 0.130 0.000 0.756 159 E HN 0.181 nan 8.360 nan 0.000 0.477 160 I N 1.359 122.051 120.570 0.203 0.000 2.333 160 I HA -0.131 4.040 4.170 0.001 0.000 0.246 160 I C 2.622 178.873 176.117 0.223 0.000 1.106 160 I CA 0.507 61.940 61.300 0.222 0.000 1.411 160 I CB -0.882 37.216 38.000 0.163 0.000 1.082 160 I HN -0.014 nan 8.210 nan 0.000 0.420 161 V N 1.453 121.488 119.914 0.203 0.000 2.427 161 V HA -0.174 3.946 4.120 0.001 0.000 0.248 161 V C 2.804 178.992 176.094 0.156 0.000 1.051 161 V CA 1.560 63.984 62.300 0.206 0.000 1.048 161 V CB -1.023 30.953 31.823 0.255 0.000 0.666 161 V HN 0.412 nan 8.190 nan 0.000 0.456 162 A N -1.298 121.617 122.820 0.158 0.000 1.898 162 A HA -0.232 4.089 4.320 0.001 0.000 0.216 162 A C 2.186 179.831 177.584 0.101 0.000 1.181 162 A CA 1.742 53.818 52.037 0.065 0.000 0.620 162 A CB -0.754 18.338 19.000 0.153 0.000 0.819 162 A HN 0.614 nan 8.150 nan 0.000 0.442 163 Y N 0.094 120.430 120.300 0.060 0.000 2.145 163 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 163 Y C 2.834 178.761 175.900 0.045 0.000 1.145 163 Y CA 0.835 58.969 58.100 0.057 0.000 1.148 163 Y CB -0.147 38.367 38.460 0.090 0.000 0.981 163 Y HN 0.395 nan 8.280 nan 0.000 0.507 164 A N 0.292 123.251 122.820 0.232 0.000 1.917 164 A HA -0.291 4.029 4.320 0.001 0.000 0.219 164 A C 2.302 179.933 177.584 0.078 0.000 1.182 164 A CA 2.059 54.178 52.037 0.136 0.000 0.633 164 A CB -1.338 17.753 19.000 0.152 0.000 0.819 164 A HN 0.579 nan 8.150 nan 0.000 0.448 165 A N -0.773 122.071 122.820 0.039 0.000 1.898 165 A HA -0.083 4.238 4.320 0.001 0.000 0.216 165 A C 2.186 179.736 177.584 -0.057 0.000 1.181 165 A CA 1.989 53.998 52.037 -0.047 0.000 0.620 165 A CB -0.417 18.504 19.000 -0.131 0.000 0.819 165 A HN 0.422 nan 8.150 nan 0.000 0.442 166 R N 0.341 120.822 120.500 -0.031 0.000 2.081 166 R HA -0.006 4.334 4.340 0.001 0.000 0.235 166 R C 1.714 178.019 176.300 0.008 0.000 1.131 166 R CA 1.702 57.779 56.100 -0.038 0.000 0.960 166 R CB -0.896 29.378 30.300 -0.042 0.000 0.856 166 R HN 0.573 nan 8.270 nan 0.000 0.436 167 I N 0.208 120.825 120.570 0.079 0.000 2.226 167 I HA -0.262 3.909 4.170 0.001 0.000 0.245 167 I C 2.300 178.393 176.117 -0.039 0.000 1.100 167 I CA 1.453 62.774 61.300 0.035 0.000 1.374 167 I CB -0.459 37.576 38.000 0.059 0.000 1.057 167 I HN 0.253 nan 8.210 nan 0.000 0.413 168 A N 0.746 123.549 122.820 -0.028 0.000 1.908 168 A HA -0.240 4.080 4.320 0.001 0.000 0.218 168 A C 2.271 179.811 177.584 -0.074 0.000 1.181 168 A CA 1.860 53.865 52.037 -0.052 0.000 0.627 168 A CB -0.865 18.101 19.000 -0.056 0.000 0.818 168 A HN 0.422 nan 8.150 nan 0.000 0.445 169 L N 0.033 121.210 121.223 -0.077 0.000 2.017 169 L HA -0.150 4.190 4.340 0.001 0.000 0.208 169 L C 2.147 178.971 176.870 -0.076 0.000 1.073 169 L CA 2.472 57.263 54.840 -0.083 0.000 0.745 169 L CB -0.700 41.305 42.059 -0.091 0.000 0.894 169 L HN 0.432 nan 8.230 nan 0.000 0.432 170 E N -0.183 119.973 120.200 -0.073 0.000 2.153 170 E HA -0.185 4.165 4.350 0.001 0.000 0.194 170 E C 2.205 178.748 176.600 -0.097 0.000 0.988 170 E CA 1.464 57.819 56.400 -0.075 0.000 0.811 170 E CB -0.223 29.438 29.700 -0.065 0.000 0.746 170 E HN 0.568 nan 8.360 nan 0.000 0.466 171 L N -0.751 120.401 121.223 -0.119 0.000 2.509 171 L HA 0.115 4.455 4.340 0.001 0.000 0.222 171 L C 1.335 178.148 176.870 -0.095 0.000 1.123 171 L CA 0.555 55.312 54.840 -0.138 0.000 0.856 171 L CB 0.226 42.171 42.059 -0.190 0.000 0.985 171 L HN 0.247 nan 8.230 nan 0.000 0.456 172 G N -0.202 108.550 108.800 -0.079 0.000 2.148 172 G HA2 -0.150 3.810 3.960 0.001 0.000 0.157 172 G HA3 -0.150 3.810 3.960 0.001 0.000 0.157 172 G C 0.328 175.190 174.900 -0.064 0.000 1.012 172 G CA -0.251 44.811 45.100 -0.064 0.000 0.677 172 G HN 0.374 nan 8.290 nan 0.000 0.506 173 A N 0.278 123.054 122.820 -0.073 0.000 2.540 173 A HA 0.477 4.797 4.320 0.001 0.000 0.239 173 A C 1.182 178.701 177.584 -0.108 0.000 1.061 173 A CA 1.044 53.029 52.037 -0.088 0.000 0.758 173 A CB 0.295 19.236 19.000 -0.099 0.000 0.991 173 A HN 0.237 nan 8.150 nan 0.000 0.502 174 D N 0.598 120.919 120.400 -0.132 0.000 2.346 174 D HA 0.336 4.976 4.640 0.001 0.000 0.206 174 D C 0.615 176.744 176.300 -0.284 0.000 1.001 174 D CA 1.548 55.459 54.000 -0.148 0.000 0.871 174 D CB 0.318 41.063 40.800 -0.091 0.000 0.943 174 D HN 0.733 nan 8.370 nan 0.000 0.518 175 A N 0.453 123.030 122.820 -0.405 0.000 2.609 175 A HA 0.719 5.039 4.320 0.001 0.000 0.291 175 A C -1.136 176.220 177.584 -0.379 0.000 1.096 175 A CA -0.788 50.927 52.037 -0.536 0.000 0.684 175 A CB 1.679 19.946 19.000 -1.221 0.000 1.282 175 A HN 0.073 nan 8.150 nan 0.000 0.412 176 M N -0.167 119.240 119.600 -0.322 0.000 2.575 176 M HA 0.819 5.299 4.480 0.001 0.000 0.284 176 M C -1.123 175.001 176.300 -0.293 0.000 1.253 176 M CA -0.693 54.451 55.300 -0.261 0.000 0.861 176 M CB 2.231 34.727 32.600 -0.174 0.000 1.733 176 M HN 0.589 nan 8.290 nan 0.000 0.462 177 K N 2.900 123.089 120.400 -0.352 0.000 2.463 177 K HA 0.797 5.117 4.320 0.001 0.000 0.255 177 K C -1.644 174.829 176.600 -0.212 0.000 0.942 177 K CA -0.611 55.445 56.287 -0.384 0.000 0.814 177 K CB 1.642 33.629 32.500 -0.854 0.000 1.122 177 K HN 0.854 nan 8.250 nan 0.000 0.425 178 I N -0.861 119.718 120.570 0.015 0.000 3.074 178 I HA 0.518 4.689 4.170 0.001 0.000 0.310 178 I C -1.043 175.275 176.117 0.335 0.000 1.153 178 I CA -1.317 60.107 61.300 0.206 0.000 0.993 178 I CB 2.097 40.215 38.000 0.196 0.000 1.237 178 I HN 0.400 nan 8.210 nan 0.000 0.443 179 K N 1.957 122.584 120.400 0.378 0.000 2.237 179 K HA 0.227 4.548 4.320 0.001 0.000 0.270 179 K C -1.042 175.721 176.600 0.271 0.000 1.015 179 K CA -0.434 56.021 56.287 0.279 0.000 0.949 179 K CB 0.682 33.303 32.500 0.201 0.000 0.976 179 K HN 0.444 nan 8.250 nan 0.000 0.472 180 Y N 1.813 122.054 120.300 -0.098 0.000 2.411 180 Y HA -0.080 4.471 4.550 0.001 0.000 0.333 180 Y C 1.501 177.327 175.900 -0.122 0.000 1.186 180 Y CA -0.011 57.860 58.100 -0.381 0.000 1.381 180 Y CB 0.721 38.912 38.460 -0.448 0.000 1.273 180 Y HN 0.769 nan 8.280 nan 0.000 0.546 181 T N 0.369 114.618 114.554 -0.508 0.000 3.067 181 T HA 0.207 4.557 4.350 0.001 0.000 0.261 181 T C 1.399 175.747 174.700 -0.586 0.000 1.110 181 T CA 0.662 62.553 62.100 -0.347 0.000 1.113 181 T CB -0.354 68.459 68.868 -0.091 0.000 0.917 181 T HN 1.301 nan 8.240 nan 0.000 0.499 182 G N 1.821 109.823 108.800 -1.330 0.000 2.194 182 G HA2 -0.149 3.812 3.960 0.001 0.000 0.236 182 G HA3 -0.149 3.812 3.960 0.001 0.000 0.236 182 G C -0.317 174.255 174.900 -0.547 0.000 0.987 182 G CA 0.108 44.728 45.100 -0.799 0.000 0.635 182 G HN 1.001 nan 8.290 nan 0.000 0.520 183 D N -1.068 118.986 120.400 -0.577 0.000 2.736 183 D HA 0.416 5.057 4.640 0.001 0.000 0.223 183 D C -2.112 174.232 176.300 0.072 0.000 1.231 183 D CA -1.021 52.911 54.000 -0.113 0.000 0.818 183 D CB 2.000 42.768 40.800 -0.053 0.000 1.587 183 D HN 0.011 nan 8.370 nan 0.000 0.463 184 P HA -0.132 nan 4.420 nan 0.000 0.220 184 P C 1.302 178.730 177.300 0.214 0.000 1.148 184 P CA 1.076 64.330 63.100 0.256 0.000 0.803 184 P CB 0.522 32.324 31.700 0.171 0.000 0.782 185 K N 0.315 120.798 120.400 0.139 0.000 2.001 185 K HA -0.105 4.216 4.320 0.001 0.000 0.208 185 K C 2.113 178.802 176.600 0.149 0.000 1.048 185 K CA 2.314 58.671 56.287 0.117 0.000 0.932 185 K CB -0.597 31.943 32.500 0.066 0.000 0.715 185 K HN 0.154 nan 8.250 nan 0.000 0.437 186 T N -1.257 113.380 114.554 0.138 0.000 2.867 186 T HA -0.143 4.208 4.350 0.001 0.000 0.268 186 T C 1.777 176.637 174.700 0.267 0.000 1.057 186 T CA 0.840 63.043 62.100 0.172 0.000 1.136 186 T CB -0.453 68.480 68.868 0.108 0.000 0.874 186 T HN 0.201 nan 8.240 nan 0.000 0.466 187 F N 2.974 122.989 119.950 0.110 0.000 2.259 187 F HA 0.032 4.559 4.527 0.001 0.000 0.298 187 F C 2.683 178.565 175.800 0.136 0.000 1.088 187 F CA 0.808 58.894 58.000 0.144 0.000 1.358 187 F CB -0.460 38.690 39.000 0.250 0.000 1.040 187 F HN 0.350 nan 8.300 nan 0.000 0.505 188 S N 0.166 115.976 115.700 0.183 0.000 2.419 188 S HA -0.278 4.192 4.470 0.001 0.000 0.233 188 S C 2.186 176.834 174.600 0.080 0.000 1.016 188 S CA 1.030 59.282 58.200 0.088 0.000 0.974 188 S CB -1.586 61.691 63.200 0.128 0.000 0.786 188 S HN 0.707 nan 8.310 nan 0.000 0.492 189 W N 2.270 123.543 121.300 -0.045 0.000 2.381 189 W HA -0.046 4.615 4.660 0.001 0.000 0.301 189 W C 2.387 178.846 176.519 -0.099 0.000 1.205 189 W CA 1.084 58.397 57.345 -0.054 0.000 1.285 189 W CB -0.424 29.021 29.460 -0.025 0.000 1.133 189 W HN 0.469 nan 8.180 nan 0.000 0.521 190 A N 0.419 123.109 122.820 -0.217 0.000 1.933 190 A HA -0.169 4.151 4.320 0.001 0.000 0.218 190 A C 2.024 179.348 177.584 -0.433 0.000 1.175 190 A CA 2.051 53.863 52.037 -0.376 0.000 0.628 190 A CB -1.104 17.687 19.000 -0.349 0.000 0.814 190 A HN 0.145 nan 8.150 nan 0.000 0.444 191 V N 0.040 119.700 119.914 -0.423 0.000 2.427 191 V HA -0.242 3.878 4.120 0.001 0.000 0.248 191 V C 2.518 178.454 176.094 -0.262 0.000 1.051 191 V CA 2.379 64.482 62.300 -0.328 0.000 1.048 191 V CB -0.611 31.057 31.823 -0.257 0.000 0.666 191 V HN 0.712 nan 8.190 nan 0.000 0.456 192 K N 0.770 121.005 120.400 -0.275 0.000 2.026 192 K HA -0.161 4.160 4.320 0.001 0.000 0.208 192 K C 1.977 178.353 176.600 -0.374 0.000 1.048 192 K CA 1.965 58.090 56.287 -0.270 0.000 0.929 192 K CB -0.284 32.085 32.500 -0.218 0.000 0.713 192 K HN 0.452 nan 8.250 nan 0.000 0.439 193 V N -1.615 117.952 119.914 -0.578 0.000 2.970 193 V HA 0.075 4.195 4.120 0.001 0.000 0.260 193 V C 1.986 177.894 176.094 -0.311 0.000 1.100 193 V CA 1.412 63.398 62.300 -0.523 0.000 1.122 193 V CB -0.646 30.759 31.823 -0.696 0.000 0.721 193 V HN 0.305 nan 8.190 nan 0.000 0.483 194 A N 0.215 122.870 122.820 -0.274 0.000 2.119 194 A HA 0.413 4.733 4.320 0.001 0.000 0.217 194 A C 2.114 179.605 177.584 -0.154 0.000 1.153 194 A CA 1.490 53.410 52.037 -0.194 0.000 0.692 194 A CB -1.053 17.832 19.000 -0.191 0.000 0.799 194 A HN 1.527 nan 8.150 nan 0.000 0.458 195 G N -0.050 108.657 108.800 -0.156 0.000 2.591 195 G HA2 -0.402 3.558 3.960 0.001 0.000 0.298 195 G HA3 -0.402 3.558 3.960 0.001 0.000 0.298 195 G C 0.880 175.729 174.900 -0.087 0.000 1.195 195 G CA 0.706 45.739 45.100 -0.113 0.000 0.989 195 G HN 0.433 nan 8.290 nan 0.000 0.551 196 K N -0.037 120.322 120.400 -0.068 0.000 2.504 196 K HA 0.267 4.588 4.320 0.001 0.000 0.195 196 K C 0.641 177.210 176.600 -0.052 0.000 1.036 196 K CA 0.438 56.695 56.287 -0.049 0.000 0.984 196 K CB 0.153 32.631 32.500 -0.037 0.000 0.788 196 K HN 0.232 nan 8.250 nan 0.000 0.488 197 V N 4.209 124.077 119.914 -0.077 0.000 2.383 197 V HA 0.144 4.265 4.120 0.001 0.000 0.275 197 V C -2.045 173.988 176.094 -0.102 0.000 1.036 197 V CA -2.029 60.215 62.300 -0.093 0.000 0.889 197 V CB 1.055 32.810 31.823 -0.113 0.000 0.985 197 V HN 0.094 nan 8.190 nan 0.000 0.459 198 P HA 0.234 nan 4.420 nan 0.000 0.274 198 P C -0.857 176.376 177.300 -0.110 0.000 1.231 198 P CA -0.088 62.972 63.100 -0.067 0.000 0.790 198 P CB 1.322 33.029 31.700 0.011 0.000 0.951 199 V N 3.741 123.606 119.914 -0.082 0.000 2.448 199 V HA 0.339 4.460 4.120 0.001 0.000 0.295 199 V C 0.385 176.465 176.094 -0.023 0.000 1.025 199 V CA -0.633 61.617 62.300 -0.083 0.000 0.859 199 V CB 1.354 33.106 31.823 -0.117 0.000 0.988 199 V HN 0.363 nan 8.190 nan 0.000 0.431 200 L N 4.849 126.043 121.223 -0.049 0.000 2.317 200 L HA 0.580 4.921 4.340 0.001 0.000 0.281 200 L C 0.091 176.969 176.870 0.013 0.000 1.024 200 L CA -0.411 54.407 54.840 -0.037 0.000 0.810 200 L CB 1.699 43.690 42.059 -0.115 0.000 1.240 200 L HN 0.590 nan 8.230 nan 0.000 0.427 201 M N 2.729 122.342 119.600 0.021 0.000 2.188 201 M HA 0.143 4.623 4.480 0.001 0.000 0.354 201 M C 0.184 176.480 176.300 -0.007 0.000 1.342 201 M CA 0.280 55.581 55.300 0.002 0.000 1.117 201 M CB 1.265 33.748 32.600 -0.195 0.000 1.670 201 M HN 0.686 nan 8.290 nan 0.000 0.466 202 S N 3.351 119.091 115.700 0.065 0.000 2.564 202 S HA 0.358 4.828 4.470 0.001 0.000 0.278 202 S C 1.181 175.862 174.600 0.135 0.000 1.333 202 S CA 0.124 58.398 58.200 0.122 0.000 1.048 202 S CB 1.060 64.425 63.200 0.276 0.000 0.900 202 S HN 0.896 nan 8.310 nan 0.000 0.505 203 G N 2.993 111.895 108.800 0.170 0.000 2.424 203 G HA2 0.414 4.375 3.960 0.001 0.000 0.214 203 G HA3 0.414 4.375 3.960 0.001 0.000 0.214 203 G C 0.929 175.956 174.900 0.211 0.000 1.202 203 G CA 0.483 45.718 45.100 0.224 0.000 0.793 203 G HN 1.703 nan 8.290 nan 0.000 0.534 204 G N -0.707 108.169 108.800 0.126 0.000 2.710 204 G HA2 0.043 4.003 3.960 0.001 0.000 0.668 204 G HA3 0.043 4.003 3.960 0.001 0.000 0.668 204 G C -2.826 172.072 174.900 -0.003 0.000 1.320 204 G CA -0.426 44.718 45.100 0.072 0.000 0.860 204 G HN 0.457 nan 8.290 nan 0.000 0.538 205 P HA 0.262 nan 4.420 nan 0.000 0.268 205 P C 0.115 177.358 177.300 -0.095 0.000 1.208 205 P CA -0.021 63.035 63.100 -0.074 0.000 0.777 205 P CB 0.399 32.067 31.700 -0.053 0.000 0.875 206 K N 1.705 122.018 120.400 -0.145 0.000 2.472 206 K HA 0.095 4.416 4.320 0.001 0.000 0.280 206 K C 0.165 176.701 176.600 -0.108 0.000 1.028 206 K CA -0.041 56.138 56.287 -0.179 0.000 1.045 206 K CB -0.102 32.286 32.500 -0.187 0.000 0.902 206 K HN 0.537 nan 8.250 nan 0.000 0.478 207 T N 1.569 116.067 114.554 -0.093 0.000 2.828 207 T HA 0.125 4.475 4.350 0.001 0.000 0.290 207 T C 1.006 175.675 174.700 -0.051 0.000 1.019 207 T CA -0.504 61.583 62.100 -0.022 0.000 1.031 207 T CB 1.113 70.022 68.868 0.068 0.000 1.001 207 T HN 0.623 nan 8.240 nan 0.000 0.531 208 K N 0.491 120.876 120.400 -0.025 0.000 2.032 208 K HA -0.028 4.292 4.320 0.001 0.000 0.209 208 K C 1.269 177.840 176.600 -0.049 0.000 1.048 208 K CA 1.603 57.870 56.287 -0.033 0.000 0.927 208 K CB -0.337 32.154 32.500 -0.015 0.000 0.712 208 K HN 0.901 nan 8.250 nan 0.000 0.441 209 T N -2.708 111.823 114.554 -0.039 0.000 2.930 209 T HA 0.246 4.597 4.350 0.001 0.000 0.290 209 T C 0.646 175.298 174.700 -0.080 0.000 1.052 209 T CA -0.937 61.128 62.100 -0.058 0.000 1.017 209 T CB 2.168 71.023 68.868 -0.022 0.000 1.137 209 T HN 0.002 nan 8.240 nan 0.000 0.511 210 E N 0.029 120.137 120.200 -0.153 0.000 2.153 210 E HA -0.161 4.190 4.350 0.001 0.000 0.194 210 E C 1.673 178.335 176.600 0.103 0.000 0.988 210 E CA 1.038 57.302 56.400 -0.226 0.000 0.811 210 E CB 0.009 29.484 29.700 -0.376 0.000 0.746 210 E HN 0.756 nan 8.360 nan 0.000 0.466 211 E N 1.110 121.359 120.200 0.083 0.000 2.106 211 E HA -0.177 4.173 4.350 0.001 0.000 0.192 211 E C 1.403 178.069 176.600 0.109 0.000 0.984 211 E CA 1.187 57.653 56.400 0.110 0.000 0.806 211 E CB -0.028 29.711 29.700 0.064 0.000 0.750 211 E HN 0.148 nan 8.360 nan 0.000 0.458 212 D N -0.533 119.923 120.400 0.093 0.000 2.133 212 D HA -0.190 4.451 4.640 0.001 0.000 0.195 212 D C 1.613 177.996 176.300 0.138 0.000 0.997 212 D CA 0.906 54.961 54.000 0.093 0.000 0.840 212 D CB -0.385 40.461 40.800 0.078 0.000 0.947 212 D HN 0.234 nan 8.370 nan 0.000 0.452 213 F N 0.886 120.865 119.950 0.049 0.000 2.206 213 F HA 0.001 4.529 4.527 0.001 0.000 0.298 213 F C 2.151 177.989 175.800 0.064 0.000 1.090 213 F CA 0.718 58.761 58.000 0.072 0.000 1.323 213 F CB -0.174 38.916 39.000 0.149 0.000 1.028 213 F HN -0.118 nan 8.300 nan 0.000 0.492 214 L N 0.153 121.480 121.223 0.173 0.000 2.083 214 L HA -0.253 4.088 4.340 0.001 0.000 0.209 214 L C 2.499 179.309 176.870 -0.100 0.000 1.083 214 L CA 1.754 56.608 54.840 0.023 0.000 0.752 214 L CB -0.672 41.456 42.059 0.115 0.000 0.899 214 L HN 0.104 nan 8.230 nan 0.000 0.433 215 K N -0.151 120.216 120.400 -0.055 0.000 2.148 215 K HA -0.181 4.139 4.320 0.001 0.000 0.204 215 K C 2.125 178.645 176.600 -0.133 0.000 1.050 215 K CA 1.057 57.306 56.287 -0.063 0.000 0.942 215 K CB 0.096 32.592 32.500 -0.007 0.000 0.724 215 K HN 0.334 nan 8.250 nan 0.000 0.446 216 Q N -0.077 119.595 119.800 -0.214 0.000 2.050 216 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 216 Q C 2.059 177.674 176.000 -0.641 0.000 0.980 216 Q CA 1.678 57.252 55.803 -0.381 0.000 0.840 216 Q CB 0.046 28.544 28.738 -0.399 0.000 0.898 216 Q HN 0.139 nan 8.270 nan 0.000 0.424 217 V N 1.118 120.661 119.914 -0.618 0.000 2.407 217 V HA -0.251 3.870 4.120 0.001 0.000 0.248 217 V C 1.921 177.802 176.094 -0.355 0.000 1.055 217 V CA 1.800 63.774 62.300 -0.543 0.000 1.049 217 V CB -0.491 31.031 31.823 -0.502 0.000 0.662 217 V HN 0.349 nan 8.190 nan 0.000 0.455 218 E N 0.269 120.316 120.200 -0.255 0.000 2.085 218 E HA -0.180 4.171 4.350 0.001 0.000 0.194 218 E C 2.331 178.853 176.600 -0.129 0.000 0.994 218 E CA 1.335 57.643 56.400 -0.152 0.000 0.801 218 E CB -0.470 29.174 29.700 -0.093 0.000 0.743 218 E HN 0.648 nan 8.360 nan 0.000 0.453 219 G N 0.463 109.172 108.800 -0.151 0.000 2.402 219 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 219 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 219 G C 1.704 176.557 174.900 -0.079 0.000 1.162 219 G CA 0.594 45.665 45.100 -0.048 0.000 0.777 219 G HN 0.131 nan 8.290 nan 0.000 0.539 220 V N 0.892 120.593 119.914 -0.356 0.000 2.332 220 V HA -0.163 3.957 4.120 0.001 0.000 0.248 220 V C 2.923 179.004 176.094 -0.023 0.000 1.055 220 V CA 1.639 63.781 62.300 -0.262 0.000 1.038 220 V CB -0.357 31.163 31.823 -0.505 0.000 0.651 220 V HN 0.357 nan 8.190 nan 0.000 0.450 221 L N -0.514 120.659 121.223 -0.083 0.000 2.109 221 L HA -0.149 4.192 4.340 0.001 0.000 0.207 221 L C 2.552 179.427 176.870 0.007 0.000 1.086 221 L CA 1.654 56.472 54.840 -0.038 0.000 0.760 221 L CB -0.561 41.454 42.059 -0.073 0.000 0.910 221 L HN 0.384 nan 8.230 nan 0.000 0.437 222 E N 0.574 120.781 120.200 0.013 0.000 2.204 222 E HA -0.225 4.126 4.350 0.001 0.000 0.195 222 E C 2.001 178.646 176.600 0.074 0.000 0.990 222 E CA 1.048 57.472 56.400 0.039 0.000 0.821 222 E CB 0.076 29.800 29.700 0.041 0.000 0.750 222 E HN 0.477 nan 8.360 nan 0.000 0.477 223 A N -0.233 122.661 122.820 0.124 0.000 2.208 223 A HA 0.215 4.535 4.320 0.001 0.000 0.209 223 A C 1.614 179.253 177.584 0.092 0.000 1.161 223 A CA 0.939 53.073 52.037 0.161 0.000 0.782 223 A CB -0.163 19.043 19.000 0.343 0.000 0.816 223 A HN 0.431 nan 8.150 nan 0.000 0.477 224 G N -2.089 106.751 108.800 0.067 0.000 2.131 224 G HA2 0.141 4.101 3.960 0.001 0.000 0.223 224 G HA3 0.141 4.101 3.960 0.001 0.000 0.223 224 G C 0.381 175.292 174.900 0.019 0.000 0.990 224 G CA 0.215 45.332 45.100 0.029 0.000 0.671 224 G HN 1.485 nan 8.290 nan 0.000 0.521 225 A N -0.586 122.267 122.820 0.055 0.000 2.366 225 A HA 0.725 5.046 4.320 0.001 0.000 0.249 225 A C 1.521 179.122 177.584 0.029 0.000 1.084 225 A CA 0.563 52.632 52.037 0.053 0.000 0.794 225 A CB 0.498 19.602 19.000 0.173 0.000 1.034 225 A HN 1.212 nan 8.150 nan 0.000 0.491 226 L N 1.048 122.287 121.223 0.026 0.000 2.141 226 L HA 0.308 4.648 4.340 0.001 0.000 0.209 226 L C 1.097 177.978 176.870 0.018 0.000 1.094 226 L CA 2.491 57.354 54.840 0.038 0.000 0.763 226 L CB -0.404 41.699 42.059 0.074 0.000 0.908 226 L HN 1.181 nan 8.230 nan 0.000 0.437 227 G N -1.309 107.485 108.800 -0.009 0.000 2.455 227 G HA2 0.226 4.187 3.960 0.001 0.000 0.223 227 G HA3 0.226 4.187 3.960 0.001 0.000 0.223 227 G C -1.491 173.355 174.900 -0.091 0.000 1.226 227 G CA -0.194 44.865 45.100 -0.069 0.000 0.948 227 G HN 0.412 nan 8.290 nan 0.000 0.478 228 I N -2.501 117.992 120.570 -0.128 0.000 2.730 228 I HA 0.874 5.045 4.170 0.001 0.000 0.298 228 I C -0.280 175.777 176.117 -0.100 0.000 1.089 228 I CA -1.367 59.859 61.300 -0.123 0.000 1.041 228 I CB 2.376 40.284 38.000 -0.153 0.000 1.235 228 I HN 1.127 nan 8.210 nan 0.000 0.423 229 A N 5.542 128.324 122.820 -0.063 0.000 2.277 229 A HA 0.659 4.980 4.320 0.001 0.000 0.318 229 A C -0.867 176.752 177.584 0.059 0.000 1.339 229 A CA -0.617 51.404 52.037 -0.027 0.000 0.875 229 A CB 0.995 19.938 19.000 -0.096 0.000 1.158 229 A HN 0.733 nan 8.150 nan 0.000 0.514 230 V N 3.454 123.409 119.914 0.068 0.000 2.513 230 V HA 0.800 4.921 4.120 0.001 0.000 0.299 230 V C 0.613 176.777 176.094 0.116 0.000 1.035 230 V CA 0.606 62.962 62.300 0.094 0.000 0.889 230 V CB 1.609 33.481 31.823 0.082 0.000 0.988 230 V HN 0.991 nan 8.190 nan 0.000 0.440 231 G N 4.950 113.769 108.800 0.032 0.000 2.463 231 G HA2 0.128 4.088 3.960 0.001 0.000 0.211 231 G HA3 0.128 4.088 3.960 0.001 0.000 0.211 231 G C 1.031 175.374 174.900 -0.927 0.000 1.881 231 G CA -0.023 45.056 45.100 -0.036 0.000 0.722 231 G HN 0.628 nan 8.290 nan 0.000 0.709 232 R N 0.699 120.601 120.500 -0.995 0.000 2.103 232 R HA -0.032 4.308 4.340 0.001 0.000 0.242 232 R C 2.076 177.920 176.300 -0.761 0.000 1.142 232 R CA 1.401 56.755 56.100 -1.244 0.000 0.960 232 R CB -0.215 29.682 30.300 -0.671 0.000 0.858 232 R HN 0.242 nan 8.270 nan 0.000 0.439 233 N N 0.127 118.469 118.700 -0.597 0.000 2.573 233 N HA -0.085 4.656 4.740 0.001 0.000 0.187 233 N C 1.153 176.487 175.510 -0.294 0.000 1.107 233 N CA 0.765 53.457 53.050 -0.596 0.000 0.918 233 N CB 0.417 38.155 38.487 -1.249 0.000 0.966 233 N HN 0.097 nan 8.380 nan 0.000 0.448 234 V N -0.189 119.586 119.914 -0.231 0.000 2.784 234 V HA 0.017 4.137 4.120 0.001 0.000 0.231 234 V C 1.912 178.042 176.094 0.061 0.000 1.128 234 V CA 0.446 62.773 62.300 0.045 0.000 1.178 234 V CB -0.475 31.456 31.823 0.180 0.000 0.943 234 V HN 0.431 nan 8.190 nan 0.000 0.500 235 W N 0.069 121.458 121.300 0.148 0.000 2.937 235 W HA 0.054 4.714 4.660 0.001 0.000 0.245 235 W C 1.530 178.139 176.519 0.151 0.000 1.306 235 W CA 0.280 57.734 57.345 0.181 0.000 1.470 235 W CB -0.353 29.238 29.460 0.217 0.000 1.132 235 W HN 0.318 nan 8.180 nan 0.000 0.675 236 Q N 1.277 121.155 119.800 0.130 0.000 2.403 236 Q HA 0.082 4.422 4.340 0.001 0.000 0.203 236 Q C 0.372 176.411 176.000 0.065 0.000 0.932 236 Q CA 0.174 56.064 55.803 0.144 0.000 0.945 236 Q CB 0.203 28.873 28.738 -0.115 0.000 1.045 236 Q HN 0.207 nan 8.270 nan 0.000 0.511 237 R N -0.397 120.134 120.500 0.052 0.000 2.428 237 R HA 0.294 4.635 4.340 0.001 0.000 0.294 237 R C 0.640 176.987 176.300 0.077 0.000 1.000 237 R CA -0.371 55.737 56.100 0.014 0.000 0.960 237 R CB 0.873 31.145 30.300 -0.046 0.000 1.076 237 R HN 0.050 nan 8.270 nan 0.000 0.475 238 R N 0.825 121.351 120.500 0.045 0.000 2.235 238 R HA -0.080 4.261 4.340 0.001 0.000 0.213 238 R C 0.286 176.630 176.300 0.072 0.000 1.059 238 R CA 1.153 57.287 56.100 0.056 0.000 0.997 238 R CB 0.106 30.423 30.300 0.028 0.000 0.884 238 R HN 0.625 nan 8.270 nan 0.000 0.462 239 D N -0.362 120.077 120.400 0.064 0.000 2.894 239 D HA 0.111 4.752 4.640 0.001 0.000 0.248 239 D C 0.835 177.214 176.300 0.133 0.000 1.291 239 D CA -0.057 53.994 54.000 0.084 0.000 0.840 239 D CB 0.524 41.360 40.800 0.061 0.000 1.044 239 D HN 0.019 nan 8.370 nan 0.000 0.484 240 A N 0.613 123.529 122.820 0.160 0.000 1.873 240 A HA -0.195 4.126 4.320 0.001 0.000 0.218 240 A C 1.959 179.634 177.584 0.152 0.000 1.193 240 A CA 1.285 53.439 52.037 0.194 0.000 0.629 240 A CB -0.600 18.555 19.000 0.258 0.000 0.826 240 A HN 0.393 nan 8.150 nan 0.000 0.447 241 L N -0.281 120.998 121.223 0.093 0.000 2.056 241 L HA -0.099 4.241 4.340 0.001 0.000 0.207 241 L C 2.290 179.184 176.870 0.041 0.000 1.078 241 L CA 2.644 57.494 54.840 0.016 0.000 0.749 241 L CB -0.634 41.419 42.059 -0.010 0.000 0.901 241 L HN 0.466 nan 8.230 nan 0.000 0.433 242 K N -1.460 118.991 120.400 0.085 0.000 2.032 242 K HA -0.259 4.061 4.320 0.001 0.000 0.209 242 K C 2.173 178.865 176.600 0.153 0.000 1.048 242 K CA 1.978 58.325 56.287 0.099 0.000 0.927 242 K CB -0.442 32.121 32.500 0.105 0.000 0.712 242 K HN 0.297 nan 8.250 nan 0.000 0.441 243 F N 1.073 121.047 119.950 0.040 0.000 2.234 243 F HA -0.045 4.483 4.527 0.001 0.000 0.299 243 F C 1.921 177.779 175.800 0.096 0.000 1.087 243 F CA 1.117 59.151 58.000 0.056 0.000 1.340 243 F CB -0.456 38.566 39.000 0.037 0.000 1.031 243 F HN 0.097 nan 8.300 nan 0.000 0.500 244 A N 0.393 123.254 122.820 0.068 0.000 1.933 244 A HA -0.163 4.157 4.320 0.001 0.000 0.218 244 A C 2.362 179.968 177.584 0.037 0.000 1.175 244 A CA 1.491 53.574 52.037 0.076 0.000 0.628 244 A CB -0.610 18.387 19.000 -0.006 0.000 0.814 244 A HN 0.417 nan 8.150 nan 0.000 0.444 245 R N -0.640 119.849 120.500 -0.018 0.000 2.115 245 R HA -0.002 4.338 4.340 0.001 0.000 0.226 245 R C 2.423 178.725 176.300 0.004 0.000 1.100 245 R CA 0.984 57.086 56.100 0.004 0.000 0.980 245 R CB -0.373 29.925 30.300 -0.003 0.000 0.875 245 R HN 0.510 nan 8.270 nan 0.000 0.445 246 A N 1.218 124.008 122.820 -0.049 0.000 1.933 246 A HA -0.116 4.204 4.320 0.001 0.000 0.218 246 A C 2.128 179.626 177.584 -0.143 0.000 1.175 246 A CA 1.043 53.033 52.037 -0.078 0.000 0.628 246 A CB -0.433 18.529 19.000 -0.064 0.000 0.814 246 A HN 0.167 nan 8.150 nan 0.000 0.444 247 L N -0.782 120.296 121.223 -0.242 0.000 2.046 247 L HA -0.209 4.131 4.340 0.001 0.000 0.208 247 L C 3.108 179.883 176.870 -0.158 0.000 1.077 247 L CA 1.130 55.832 54.840 -0.230 0.000 0.747 247 L CB -0.487 41.430 42.059 -0.236 0.000 0.896 247 L HN 0.439 nan 8.230 nan 0.000 0.432 248 A N -0.208 122.611 122.820 -0.002 0.000 1.902 248 A HA -0.263 4.058 4.320 0.001 0.000 0.217 248 A C 2.177 179.791 177.584 0.050 0.000 1.181 248 A CA 1.901 53.968 52.037 0.050 0.000 0.623 248 A CB -0.480 18.752 19.000 0.387 0.000 0.818 248 A HN 0.412 nan 8.150 nan 0.000 0.443 249 E N -0.353 119.876 120.200 0.048 0.000 2.110 249 E HA -0.174 4.176 4.350 0.001 0.000 0.193 249 E C 1.752 178.346 176.600 -0.010 0.000 0.988 249 E CA 1.340 57.766 56.400 0.044 0.000 0.804 249 E CB -0.331 29.385 29.700 0.027 0.000 0.745 249 E HN 0.438 nan 8.360 nan 0.000 0.458 250 L N -0.544 120.635 121.223 -0.073 0.000 2.023 250 L HA -0.060 4.280 4.340 0.001 0.000 0.205 250 L C 2.217 179.006 176.870 -0.134 0.000 1.073 250 L CA 1.458 56.240 54.840 -0.097 0.000 0.745 250 L CB -0.574 41.411 42.059 -0.124 0.000 0.900 250 L HN 0.115 nan 8.230 nan 0.000 0.435 251 V N -1.101 118.661 119.914 -0.253 0.000 2.323 251 V HA -0.246 3.875 4.120 0.001 0.000 0.244 251 V C 2.218 178.183 176.094 -0.215 0.000 1.041 251 V CA 1.609 63.715 62.300 -0.324 0.000 1.025 251 V CB -0.763 30.718 31.823 -0.570 0.000 0.656 251 V HN 0.424 nan 8.190 nan 0.000 0.451 252 Y N 0.546 120.836 120.300 -0.016 0.000 2.475 252 Y HA 0.486 5.037 4.550 0.001 0.000 0.289 252 Y C 1.189 177.086 175.900 -0.005 0.000 1.121 252 Y CA 0.249 58.346 58.100 -0.005 0.000 1.257 252 Y CB -0.244 38.222 38.460 0.010 0.000 1.026 252 Y HN 0.321 nan 8.280 nan 0.000 0.555 253 G N 0.000 108.871 108.800 0.119 0.000 5.446 253 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 253 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 253 G CA 0.000 nan 45.100 nan 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925