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 3ke4_1_B DATA FIRST_RESID 11 DATA SEQUENCE GTTSVIGGRV DKDDIRVEAY GTIDEANSHI GYAMTKLQGG AFIDIYNELE DATA SEQUENCE NIQHELFDCG GDLAIVEQKI PYKVTIVMVE SLERKIDLYI EEAPPLERFI DATA SEQUENCE LPGGSEAAAT IHIARTVVRR AERSIVSLQK EVKINEVVLK YVNRLSDYLF DATA SEQUENCE AIARVINARL QVKDVEYN 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.907 174.900 0.012 0.000 0.946 11 G CA 0.000 45.106 45.100 0.009 0.000 0.502 12 T N -1.712 112.852 114.554 0.017 0.000 2.906 12 T HA 0.718 5.067 4.350 -0.001 0.000 0.295 12 T C -0.906 173.813 174.700 0.032 0.000 1.075 12 T CA -0.169 61.945 62.100 0.023 0.000 1.005 12 T CB 2.844 71.725 68.868 0.022 0.000 1.136 12 T HN 0.408 nan 8.240 nan 0.000 0.498 13 T N 0.500 115.081 114.554 0.045 0.000 2.906 13 T HA 0.652 5.001 4.350 -0.001 0.000 0.295 13 T C -0.365 174.377 174.700 0.069 0.000 1.061 13 T CA -0.521 61.616 62.100 0.061 0.000 1.000 13 T CB 1.355 70.275 68.868 0.087 0.000 1.103 13 T HN 1.125 nan 8.240 nan 0.000 0.486 14 S N 2.438 118.175 115.700 0.062 0.000 2.545 14 S HA 0.695 5.164 4.470 -0.001 0.000 0.275 14 S C 0.345 174.983 174.600 0.063 0.000 1.299 14 S CA -0.449 57.782 58.200 0.052 0.000 1.048 14 S CB 0.614 63.833 63.200 0.032 0.000 0.938 14 S HN 0.953 nan 8.310 nan 0.000 0.496 15 V N 0.250 120.199 119.914 0.058 0.000 3.182 15 V HA 0.614 4.733 4.120 -0.001 0.000 0.311 15 V C -0.068 176.037 176.094 0.019 0.000 1.221 15 V CA -1.534 60.797 62.300 0.051 0.000 1.060 15 V CB 0.772 32.658 31.823 0.106 0.000 1.164 15 V HN 0.889 nan 8.190 nan 0.000 0.466 16 I N 2.189 122.762 120.570 0.005 0.000 2.329 16 I HA 0.536 4.705 4.170 -0.001 0.000 0.295 16 I C 1.221 177.342 176.117 0.006 0.000 1.109 16 I CA 1.101 62.399 61.300 -0.003 0.000 1.297 16 I CB 0.014 38.006 38.000 -0.013 0.000 1.433 16 I HN 1.172 nan 8.210 nan 0.000 0.509 17 G N 3.754 112.556 108.800 0.003 0.000 2.138 17 G HA2 0.026 3.986 3.960 -0.001 0.000 0.193 17 G HA3 0.026 3.986 3.960 -0.001 0.000 0.193 17 G C 0.167 175.075 174.900 0.012 0.000 0.998 17 G CA -0.377 44.725 45.100 0.003 0.000 0.668 17 G HN 1.152 nan 8.290 nan 0.000 0.516 18 G N -1.242 107.569 108.800 0.019 0.000 2.344 18 G HA2 0.637 4.597 3.960 -0.001 0.000 0.282 18 G HA3 0.637 4.597 3.960 -0.001 0.000 0.282 18 G C -1.214 173.705 174.900 0.032 0.000 1.281 18 G CA -0.228 44.887 45.100 0.024 0.000 0.877 18 G HN 0.711 nan 8.290 nan 0.000 0.494 19 R N -1.179 119.342 120.500 0.035 0.000 2.740 19 R HA 0.763 5.102 4.340 -0.001 0.000 0.273 19 R C -0.795 175.530 176.300 0.042 0.000 0.998 19 R CA -0.769 55.356 56.100 0.041 0.000 0.900 19 R CB 2.629 32.948 30.300 0.031 0.000 1.223 19 R HN 1.208 nan 8.270 nan 0.000 0.466 20 V N -2.196 117.747 119.914 0.048 0.000 3.159 20 V HA 0.511 4.630 4.120 -0.001 0.000 0.308 20 V C -0.913 175.199 176.094 0.030 0.000 1.190 20 V CA -1.247 61.077 62.300 0.039 0.000 1.037 20 V CB 2.180 34.031 31.823 0.046 0.000 1.060 20 V HN 0.560 nan 8.190 nan 0.000 0.437 21 D N 1.084 121.494 120.400 0.017 0.000 2.400 21 D HA 0.249 4.889 4.640 -0.001 0.000 0.238 21 D C 0.994 177.296 176.300 0.003 0.000 1.157 21 D CA 0.086 54.092 54.000 0.009 0.000 0.889 21 D CB 0.983 41.784 40.800 0.002 0.000 1.199 21 D HN 0.642 nan 8.370 nan 0.000 0.436 22 K N 0.705 121.106 120.400 0.002 0.000 2.360 22 K HA -0.114 4.205 4.320 -0.001 0.000 0.201 22 K C 0.564 177.144 176.600 -0.033 0.000 1.046 22 K CA 0.963 57.246 56.287 -0.007 0.000 0.945 22 K CB 0.081 32.582 32.500 0.002 0.000 0.750 22 K HN 0.474 nan 8.250 nan 0.000 0.464 23 D N -0.141 120.241 120.400 -0.030 0.000 2.402 23 D HA -0.039 4.600 4.640 -0.001 0.000 0.216 23 D C 0.049 176.321 176.300 -0.047 0.000 1.128 23 D CA -0.206 53.769 54.000 -0.041 0.000 0.833 23 D CB -0.175 40.609 40.800 -0.027 0.000 0.971 23 D HN -0.051 nan 8.370 nan 0.000 0.503 24 D N 0.914 121.286 120.400 -0.047 0.000 2.423 24 D HA -0.085 4.555 4.640 -0.001 0.000 0.238 24 D C 1.273 177.532 176.300 -0.069 0.000 1.142 24 D CA -0.403 53.572 54.000 -0.041 0.000 0.884 24 D CB 1.234 42.021 40.800 -0.022 0.000 1.199 24 D HN -0.044 nan 8.370 nan 0.000 0.438 25 I N 4.270 124.811 120.570 -0.049 0.000 2.423 25 I HA -0.210 3.959 4.170 -0.001 0.000 0.254 25 I C 2.357 178.428 176.117 -0.076 0.000 1.151 25 I CA 1.329 62.595 61.300 -0.055 0.000 1.421 25 I CB -0.360 37.623 38.000 -0.029 0.000 1.079 25 I HN 0.477 nan 8.210 nan 0.000 0.431 26 R N -0.249 120.216 120.500 -0.059 0.000 2.066 26 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 26 R C 2.129 178.276 176.300 -0.254 0.000 1.131 26 R CA 1.960 58.035 56.100 -0.042 0.000 0.955 26 R CB -0.254 30.078 30.300 0.053 0.000 0.851 26 R HN 0.329 nan 8.270 nan 0.000 0.432 27 V N 1.238 120.928 119.914 -0.374 0.000 2.358 27 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 27 V C 2.328 178.024 176.094 -0.663 0.000 1.047 27 V CA 2.135 63.943 62.300 -0.820 0.000 1.035 27 V CB -0.590 31.006 31.823 -0.379 0.000 0.658 27 V HN 0.481 nan 8.190 nan 0.000 0.452 28 E N 0.402 120.408 120.200 -0.322 0.000 2.110 28 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 28 E C 2.213 178.704 176.600 -0.183 0.000 0.988 28 E CA 1.376 57.654 56.400 -0.203 0.000 0.804 28 E CB -0.186 29.444 29.700 -0.116 0.000 0.745 28 E HN 0.570 nan 8.360 nan 0.000 0.458 29 A N 0.848 123.566 122.820 -0.171 0.000 1.835 29 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 29 A C 2.116 179.687 177.584 -0.021 0.000 1.199 29 A CA 1.807 53.801 52.037 -0.071 0.000 0.615 29 A CB -1.216 17.774 19.000 -0.017 0.000 0.838 29 A HN 0.626 nan 8.150 nan 0.000 0.444 30 Y N -0.564 119.735 120.300 -0.001 0.000 2.439 30 Y HA 0.243 4.793 4.550 -0.001 0.000 0.292 30 Y C 2.079 177.969 175.900 -0.018 0.000 1.130 30 Y CA 0.260 58.355 58.100 -0.008 0.000 1.254 30 Y CB -1.344 37.119 38.460 0.006 0.000 1.000 30 Y HN 0.090 nan 8.280 nan 0.000 0.554 31 G N 0.132 108.880 108.800 -0.086 0.000 2.408 31 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 31 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 31 G C 1.490 176.390 174.900 0.001 0.000 1.150 31 G CA 1.256 46.344 45.100 -0.019 0.000 0.776 31 G HN 0.445 nan 8.290 nan 0.000 0.542 32 T N 1.397 115.939 114.554 -0.021 0.000 3.023 32 T HA 0.078 4.427 4.350 -0.001 0.000 0.266 32 T C 2.277 176.981 174.700 0.007 0.000 1.093 32 T CA 0.101 62.197 62.100 -0.007 0.000 1.129 32 T CB 0.071 68.927 68.868 -0.020 0.000 0.899 32 T HN 0.066 nan 8.240 nan 0.000 0.491 33 I N 1.924 122.506 120.570 0.019 0.000 2.252 33 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 33 I C 2.402 178.497 176.117 -0.036 0.000 1.102 33 I CA 1.310 62.614 61.300 0.006 0.000 1.385 33 I CB -0.947 37.067 38.000 0.023 0.000 1.064 33 I HN 0.214 nan 8.210 nan 0.000 0.414 34 D N 0.879 121.260 120.400 -0.031 0.000 2.117 34 D HA -0.255 4.385 4.640 -0.001 0.000 0.197 34 D C 2.150 178.431 176.300 -0.031 0.000 0.987 34 D CA 1.433 55.385 54.000 -0.080 0.000 0.829 34 D CB 0.032 40.823 40.800 -0.015 0.000 0.961 34 D HN 0.374 nan 8.370 nan 0.000 0.460 35 E N -0.549 119.664 120.200 0.021 0.000 2.077 35 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 35 E C 1.959 178.663 176.600 0.173 0.000 0.989 35 E CA 1.095 57.547 56.400 0.088 0.000 0.800 35 E CB -0.166 29.586 29.700 0.087 0.000 0.746 35 E HN 0.301 nan 8.360 nan 0.000 0.452 36 A N 1.116 123.986 122.820 0.083 0.000 1.898 36 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 36 A C 2.036 179.665 177.584 0.074 0.000 1.181 36 A CA 1.585 53.667 52.037 0.074 0.000 0.620 36 A CB -0.691 18.319 19.000 0.017 0.000 0.819 36 A HN 0.274 nan 8.150 nan 0.000 0.442 37 N N 0.305 119.004 118.700 -0.002 0.000 2.166 37 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 37 N C 1.809 177.306 175.510 -0.021 0.000 1.019 37 N CA 1.724 54.740 53.050 -0.057 0.000 0.856 37 N CB -0.276 38.086 38.487 -0.208 0.000 0.993 37 N HN 0.366 nan 8.380 nan 0.000 0.426 38 S N -0.850 114.849 115.700 -0.003 0.000 2.383 38 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 38 S C 1.524 176.120 174.600 -0.006 0.000 1.026 38 S CA 0.760 58.950 58.200 -0.016 0.000 0.981 38 S CB -0.332 62.839 63.200 -0.048 0.000 0.818 38 S HN 0.521 nan 8.310 nan 0.000 0.472 39 H N 0.930 120.011 119.070 0.019 0.000 2.389 39 H HA 0.144 4.700 4.556 -0.001 0.000 0.299 39 H C 1.912 177.281 175.328 0.069 0.000 1.081 39 H CA 1.293 57.375 56.048 0.056 0.000 1.345 39 H CB -0.155 29.627 29.762 0.034 0.000 1.393 39 H HN 0.292 nan 8.280 nan 0.000 0.520 40 I N -0.357 120.295 120.570 0.137 0.000 2.315 40 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 40 I C 2.638 178.759 176.117 0.006 0.000 1.117 40 I CA 1.117 62.449 61.300 0.053 0.000 1.404 40 I CB -0.375 37.638 38.000 0.021 0.000 1.071 40 I HN 0.365 nan 8.210 nan 0.000 0.419 41 G N -0.037 108.772 108.800 0.015 0.000 2.422 41 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 41 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 41 G C 1.604 176.524 174.900 0.032 0.000 1.146 41 G CA 0.652 45.752 45.100 -0.000 0.000 0.769 41 G HN 0.343 nan 8.290 nan 0.000 0.547 42 Y N 1.887 122.160 120.300 -0.046 0.000 2.184 42 Y HA 0.149 4.699 4.550 -0.001 0.000 0.290 42 Y C 2.899 178.785 175.900 -0.024 0.000 1.129 42 Y CA 1.017 59.093 58.100 -0.039 0.000 1.144 42 Y CB -0.500 37.919 38.460 -0.068 0.000 0.995 42 Y HN 0.233 nan 8.280 nan 0.000 0.513 43 A N 0.337 123.116 122.820 -0.069 0.000 1.940 43 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 43 A C 2.286 179.756 177.584 -0.189 0.000 1.176 43 A CA 2.146 54.094 52.037 -0.148 0.000 0.631 43 A CB -0.860 18.111 19.000 -0.049 0.000 0.814 43 A HN 0.604 nan 8.150 nan 0.000 0.446 44 M N -0.206 119.301 119.600 -0.155 0.000 2.213 44 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 44 M C 2.339 178.659 176.300 0.033 0.000 1.062 44 M CA 1.879 57.091 55.300 -0.147 0.000 1.105 44 M CB -0.612 31.784 32.600 -0.341 0.000 1.385 44 M HN 0.704 nan 8.290 nan 0.000 0.417 45 T N -1.750 112.760 114.554 -0.072 0.000 2.929 45 T HA -0.077 4.273 4.350 -0.001 0.000 0.271 45 T C 1.567 176.200 174.700 -0.111 0.000 1.085 45 T CA 0.800 62.865 62.100 -0.058 0.000 1.125 45 T CB -0.149 68.626 68.868 -0.154 0.000 0.874 45 T HN 0.195 nan 8.240 nan 0.000 0.494 46 K N 0.655 120.937 120.400 -0.197 0.000 2.393 46 K HA 0.337 4.656 4.320 -0.001 0.000 0.193 46 K C 1.058 177.566 176.600 -0.154 0.000 1.026 46 K CA 0.192 56.366 56.287 -0.187 0.000 1.064 46 K CB 0.151 32.501 32.500 -0.250 0.000 0.833 46 K HN 0.440 nan 8.250 nan 0.000 0.521 47 L N 1.052 122.230 121.223 -0.075 0.000 3.062 47 L HA 0.203 4.542 4.340 -0.001 0.000 0.255 47 L C 1.069 178.047 176.870 0.181 0.000 1.274 47 L CA 0.002 54.809 54.840 -0.055 0.000 1.047 47 L CB 0.303 42.311 42.059 -0.084 0.000 1.402 47 L HN -0.026 nan 8.230 nan 0.000 0.550 48 Q N 0.377 120.234 119.800 0.095 0.000 2.444 48 Q HA 0.100 4.439 4.340 -0.001 0.000 0.206 48 Q C 1.290 177.304 176.000 0.023 0.000 0.948 48 Q CA 0.010 55.798 55.803 -0.024 0.000 0.946 48 Q CB 0.337 29.040 28.738 -0.060 0.000 1.027 48 Q HN 0.526 nan 8.270 nan 0.000 0.513 49 G N -0.322 108.575 108.800 0.162 0.000 2.554 49 G HA2 0.186 4.146 3.960 -0.001 0.000 0.238 49 G HA3 0.186 4.146 3.960 -0.001 0.000 0.238 49 G C 0.885 175.845 174.900 0.100 0.000 1.259 49 G CA -0.056 45.143 45.100 0.166 0.000 0.843 49 G HN 0.279 nan 8.290 nan 0.000 0.582 50 G N 0.433 109.239 108.800 0.010 0.000 2.498 50 G HA2 0.083 4.042 3.960 -0.001 0.000 0.219 50 G HA3 0.083 4.042 3.960 -0.001 0.000 0.219 50 G C 1.666 176.513 174.900 -0.087 0.000 1.119 50 G CA 1.352 46.433 45.100 -0.031 0.000 0.766 50 G HN 0.943 nan 8.290 nan 0.000 0.552 51 A N -0.226 122.470 122.820 -0.206 0.000 2.167 51 A HA 0.427 4.747 4.320 -0.001 0.000 0.214 51 A C 1.181 178.381 177.584 -0.641 0.000 1.151 51 A CA 0.309 52.057 52.037 -0.482 0.000 0.735 51 A CB -0.176 18.379 19.000 -0.740 0.000 0.802 51 A HN 0.329 nan 8.150 nan 0.000 0.467 52 F N -1.406 118.559 119.950 0.026 0.000 2.764 52 F HA 0.360 4.886 4.527 -0.001 0.000 0.310 52 F C 1.204 177.061 175.800 0.094 0.000 1.124 52 F CA -0.453 57.579 58.000 0.054 0.000 1.252 52 F CB 0.025 39.054 39.000 0.048 0.000 1.010 52 F HN 0.050 nan 8.300 nan 0.000 0.518 53 I N 1.131 121.803 120.570 0.171 0.000 2.264 53 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 53 I C 2.356 178.597 176.117 0.207 0.000 1.111 53 I CA 1.631 63.020 61.300 0.149 0.000 1.382 53 I CB -0.236 37.801 38.000 0.062 0.000 1.060 53 I HN 0.256 nan 8.210 nan 0.000 0.418 54 D N 1.539 122.053 120.400 0.191 0.000 2.097 54 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 54 D C 2.068 178.532 176.300 0.273 0.000 0.989 54 D CA 1.571 55.698 54.000 0.212 0.000 0.827 54 D CB -0.750 40.169 40.800 0.199 0.000 0.966 54 D HN 0.383 nan 8.370 nan 0.000 0.456 55 I N -0.503 120.244 120.570 0.295 0.000 2.252 55 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 55 I C 2.556 178.808 176.117 0.225 0.000 1.102 55 I CA 0.955 62.405 61.300 0.251 0.000 1.385 55 I CB -0.399 37.691 38.000 0.151 0.000 1.064 55 I HN -0.067 nan 8.210 nan 0.000 0.414 56 Y N 1.882 122.263 120.300 0.134 0.000 2.181 56 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 56 Y C 2.437 178.398 175.900 0.102 0.000 1.146 56 Y CA 1.878 60.034 58.100 0.094 0.000 1.164 56 Y CB -0.511 38.002 38.460 0.087 0.000 0.982 56 Y HN 0.176 nan 8.280 nan 0.000 0.515 57 N N 0.227 119.147 118.700 0.367 0.000 2.166 57 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 57 N C 1.523 177.129 175.510 0.159 0.000 1.019 57 N CA 1.635 54.846 53.050 0.268 0.000 0.856 57 N CB -0.078 38.542 38.487 0.221 0.000 0.993 57 N HN 0.599 nan 8.380 nan 0.000 0.426 58 E N 0.120 120.419 120.200 0.164 0.000 2.107 58 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 58 E C 1.913 178.549 176.600 0.060 0.000 0.982 58 E CA 0.470 56.949 56.400 0.130 0.000 0.809 58 E CB 0.058 29.896 29.700 0.230 0.000 0.756 58 E HN 0.196 nan 8.360 nan 0.000 0.459 59 L N 1.476 122.726 121.223 0.045 0.000 2.046 59 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 59 L C 2.273 179.102 176.870 -0.068 0.000 1.077 59 L CA 1.691 56.515 54.840 -0.027 0.000 0.747 59 L CB -0.700 41.296 42.059 -0.105 0.000 0.896 59 L HN 0.133 nan 8.230 nan 0.000 0.432 60 E N -0.709 119.430 120.200 -0.102 0.000 2.085 60 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 60 E C 2.073 178.742 176.600 0.116 0.000 0.994 60 E CA 1.276 57.651 56.400 -0.041 0.000 0.801 60 E CB -0.105 29.612 29.700 0.030 0.000 0.743 60 E HN 0.534 nan 8.360 nan 0.000 0.453 61 N N 0.579 119.367 118.700 0.146 0.000 2.188 61 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 61 N C 2.043 177.658 175.510 0.174 0.000 1.018 61 N CA 0.930 54.104 53.050 0.206 0.000 0.858 61 N CB -0.088 38.468 38.487 0.116 0.000 0.989 61 N HN 0.218 nan 8.380 nan 0.000 0.426 62 I N 1.225 121.851 120.570 0.093 0.000 2.361 62 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 62 I C 2.463 178.638 176.117 0.097 0.000 1.133 62 I CA 0.957 62.318 61.300 0.101 0.000 1.413 62 I CB -0.182 37.830 38.000 0.019 0.000 1.073 62 I HN 0.258 nan 8.210 nan 0.000 0.424 63 Q N -0.287 119.539 119.800 0.044 0.000 2.124 63 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 63 Q C 2.180 178.219 176.000 0.065 0.000 0.977 63 Q CA 1.206 57.005 55.803 -0.007 0.000 0.850 63 Q CB -0.160 28.532 28.738 -0.076 0.000 0.901 63 Q HN 0.639 nan 8.270 nan 0.000 0.429 64 H N 0.695 119.856 119.070 0.153 0.000 2.357 64 H HA -0.063 4.493 4.556 -0.001 0.000 0.301 64 H C 1.759 177.161 175.328 0.122 0.000 1.082 64 H CA 1.175 57.332 56.048 0.182 0.000 1.342 64 H CB 0.200 30.012 29.762 0.084 0.000 1.389 64 H HN 0.394 nan 8.280 nan 0.000 0.511 65 E N 0.211 120.507 120.200 0.161 0.000 2.268 65 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 65 E C 1.924 178.460 176.600 -0.106 0.000 0.995 65 E CA 0.139 56.517 56.400 -0.038 0.000 0.836 65 E CB 0.141 29.770 29.700 -0.118 0.000 0.763 65 E HN 0.128 nan 8.360 nan 0.000 0.491 66 L N -0.396 120.828 121.223 0.002 0.000 2.179 66 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 66 L C 1.781 178.607 176.870 -0.073 0.000 1.096 66 L CA 1.340 56.157 54.840 -0.039 0.000 0.779 66 L CB -0.495 41.530 42.059 -0.056 0.000 0.922 66 L HN 0.057 nan 8.230 nan 0.000 0.443 67 F N 0.221 120.159 119.950 -0.020 0.000 2.186 67 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 67 F C 2.273 178.053 175.800 -0.033 0.000 1.090 67 F CA 1.204 59.192 58.000 -0.020 0.000 1.307 67 F CB -0.347 38.647 39.000 -0.010 0.000 1.019 67 F HN 0.173 nan 8.300 nan 0.000 0.489 68 D N -0.680 119.801 120.400 0.134 0.000 2.117 68 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 68 D C 2.477 178.768 176.300 -0.014 0.000 0.987 68 D CA 1.370 55.390 54.000 0.034 0.000 0.829 68 D CB -0.822 39.952 40.800 -0.043 0.000 0.961 68 D HN 0.239 nan 8.370 nan 0.000 0.460 69 C N 0.721 119.981 119.300 -0.067 0.000 2.432 69 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 69 C C 2.819 177.808 174.990 -0.002 0.000 1.249 69 C CA 1.073 60.053 59.018 -0.063 0.000 1.725 69 C CB -1.211 26.493 27.740 -0.059 0.000 2.028 69 C HN 0.461 nan 8.230 nan 0.000 0.477 70 G N 0.217 109.022 108.800 0.009 0.000 2.418 70 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.217 70 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.217 70 G C 1.797 176.686 174.900 -0.019 0.000 1.158 70 G CA 1.187 46.303 45.100 0.028 0.000 0.771 70 G HN 0.583 nan 8.290 nan 0.000 0.545 71 G N 0.797 109.602 108.800 0.009 0.000 2.421 71 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 71 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 71 G C 1.470 176.392 174.900 0.037 0.000 1.171 71 G CA 1.324 46.423 45.100 -0.002 0.000 0.775 71 G HN 0.327 nan 8.290 nan 0.000 0.543 72 D N 0.466 120.910 120.400 0.073 0.000 2.123 72 D HA -0.063 4.576 4.640 -0.001 0.000 0.196 72 D C 2.554 178.942 176.300 0.147 0.000 0.992 72 D CA 0.481 54.575 54.000 0.157 0.000 0.833 72 D CB -0.310 40.508 40.800 0.030 0.000 0.954 72 D HN 0.288 nan 8.370 nan 0.000 0.455 73 L N 0.084 121.358 121.223 0.085 0.000 2.362 73 L HA -0.051 4.289 4.340 -0.001 0.000 0.219 73 L C 2.071 179.049 176.870 0.179 0.000 1.134 73 L CA 0.709 55.625 54.840 0.126 0.000 0.807 73 L CB -0.200 41.951 42.059 0.154 0.000 0.927 73 L HN -0.017 nan 8.230 nan 0.000 0.447 74 A N -0.423 122.455 122.820 0.096 0.000 2.218 74 A HA 0.206 4.525 4.320 -0.001 0.000 0.209 74 A C 1.019 178.644 177.584 0.068 0.000 1.168 74 A CA -0.131 51.932 52.037 0.044 0.000 0.804 74 A CB -0.276 18.576 19.000 -0.247 0.000 0.834 74 A HN 0.247 nan 8.150 nan 0.000 0.482 75 I N 1.448 122.081 120.570 0.105 0.000 2.396 75 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 75 I C -0.649 175.523 176.117 0.091 0.000 1.056 75 I CA -0.272 61.080 61.300 0.086 0.000 1.365 75 I CB 1.426 39.484 38.000 0.097 0.000 1.407 75 I HN -0.139 nan 8.210 nan 0.000 0.509 76 V N 6.339 126.283 119.914 0.049 0.000 2.383 76 V HA 0.132 4.251 4.120 -0.001 0.000 0.275 76 V C 0.428 176.532 176.094 0.018 0.000 1.036 76 V CA -0.501 61.826 62.300 0.046 0.000 0.889 76 V CB 0.652 32.498 31.823 0.039 0.000 0.985 76 V HN 0.886 nan 8.190 nan 0.000 0.459 77 E N 3.988 124.204 120.200 0.027 0.000 2.297 77 E HA -0.273 4.076 4.350 -0.001 0.000 0.228 77 E C 0.260 176.835 176.600 -0.043 0.000 1.213 77 E CA 0.466 56.869 56.400 0.004 0.000 0.712 77 E CB -1.219 28.483 29.700 0.002 0.000 1.202 77 E HN 0.906 nan 8.360 nan 0.000 0.376 78 Q N -1.726 118.018 119.800 -0.093 0.000 2.416 78 Q HA -0.328 4.012 4.340 -0.001 0.000 0.319 78 Q C 1.219 177.119 176.000 -0.167 0.000 1.318 78 Q CA 1.345 57.005 55.803 -0.238 0.000 0.915 78 Q CB -0.627 27.963 28.738 -0.246 0.000 1.184 78 Q HN 0.355 nan 8.270 nan 0.000 0.444 79 K N 1.337 121.671 120.400 -0.109 0.000 2.063 79 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 79 K C 0.992 177.537 176.600 -0.091 0.000 1.048 79 K CA 2.084 58.326 56.287 -0.075 0.000 0.928 79 K CB 0.174 32.647 32.500 -0.044 0.000 0.713 79 K HN 0.646 nan 8.250 nan 0.000 0.442 80 I N -3.897 116.600 120.570 -0.121 0.000 3.042 80 I HA 0.520 4.690 4.170 -0.001 0.000 0.310 80 I C -2.618 173.389 176.117 -0.183 0.000 1.117 80 I CA -3.139 58.093 61.300 -0.113 0.000 1.003 80 I CB 1.985 39.945 38.000 -0.068 0.000 1.228 80 I HN -0.282 nan 8.210 nan 0.000 0.443 81 P HA 0.120 nan 4.420 nan 0.000 0.267 81 P C -1.402 175.851 177.300 -0.080 0.000 1.200 81 P CA 0.389 63.405 63.100 -0.140 0.000 0.772 81 P CB 0.101 31.766 31.700 -0.058 0.000 0.855 82 Y N 1.459 121.753 120.300 -0.010 0.000 2.336 82 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 82 Y C 1.758 177.646 175.900 -0.019 0.000 1.211 82 Y CA 0.163 58.256 58.100 -0.012 0.000 1.346 82 Y CB 0.701 39.157 38.460 -0.008 0.000 1.271 82 Y HN 0.355 nan 8.280 nan 0.000 0.538 83 K N 0.980 121.473 120.400 0.154 0.000 2.335 83 K HA 0.195 4.514 4.320 -0.001 0.000 0.195 83 K C -0.343 176.260 176.600 0.005 0.000 1.058 83 K CA 0.241 56.561 56.287 0.056 0.000 0.988 83 K CB 0.466 32.983 32.500 0.029 0.000 0.880 83 K HN 0.257 nan 8.250 nan 0.000 0.513 84 V N 3.610 123.507 119.914 -0.029 0.000 2.470 84 V HA 0.052 4.172 4.120 -0.001 0.000 0.276 84 V C 0.491 176.555 176.094 -0.049 0.000 1.040 84 V CA -0.108 62.132 62.300 -0.101 0.000 1.008 84 V CB 0.653 32.369 31.823 -0.179 0.000 0.990 84 V HN 0.355 nan 8.190 nan 0.000 0.477 85 T N 1.779 116.316 114.554 -0.029 0.000 2.926 85 T HA 0.506 4.855 4.350 -0.001 0.000 0.289 85 T C 0.782 175.498 174.700 0.026 0.000 1.054 85 T CA -0.659 61.445 62.100 0.006 0.000 1.015 85 T CB 1.581 70.459 68.868 0.016 0.000 1.167 85 T HN 0.218 nan 8.240 nan 0.000 0.526 86 I N 1.261 121.850 120.570 0.032 0.000 2.567 86 I HA -0.038 4.131 4.170 -0.001 0.000 0.257 86 I C 2.098 178.244 176.117 0.049 0.000 1.184 86 I CA 1.061 62.387 61.300 0.043 0.000 1.451 86 I CB -0.424 37.595 38.000 0.031 0.000 1.089 86 I HN 0.637 nan 8.210 nan 0.000 0.441 87 V N 0.308 120.246 119.914 0.040 0.000 2.343 87 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 87 V C 2.431 178.560 176.094 0.058 0.000 1.051 87 V CA 2.350 64.674 62.300 0.039 0.000 1.036 87 V CB -0.723 31.117 31.823 0.027 0.000 0.654 87 V HN 0.395 nan 8.190 nan 0.000 0.451 88 M N -0.624 119.022 119.600 0.076 0.000 2.229 88 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 88 M C 2.158 178.586 176.300 0.214 0.000 1.063 88 M CA 1.304 56.686 55.300 0.137 0.000 1.114 88 M CB -0.497 32.162 32.600 0.099 0.000 1.387 88 M HN 0.229 nan 8.290 nan 0.000 0.420 89 V N 0.639 120.666 119.914 0.189 0.000 2.379 89 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 89 V C 2.052 178.179 176.094 0.054 0.000 1.044 89 V CA 1.798 64.176 62.300 0.131 0.000 1.036 89 V CB -0.712 31.175 31.823 0.106 0.000 0.664 89 V HN 0.480 nan 8.190 nan 0.000 0.453 90 E N -0.046 120.185 120.200 0.053 0.000 2.204 90 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 90 E C 2.363 178.983 176.600 0.033 0.000 0.989 90 E CA 1.281 57.702 56.400 0.035 0.000 0.824 90 E CB -0.213 29.505 29.700 0.031 0.000 0.756 90 E HN 0.514 nan 8.360 nan 0.000 0.477 91 S N 0.843 116.567 115.700 0.041 0.000 2.368 91 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 91 S C 1.995 176.609 174.600 0.023 0.000 1.030 91 S CA 0.726 58.947 58.200 0.034 0.000 0.999 91 S CB -0.096 63.130 63.200 0.043 0.000 0.844 91 S HN 0.177 nan 8.310 nan 0.000 0.459 92 L N 0.958 122.180 121.223 -0.003 0.000 2.056 92 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 92 L C 2.647 179.552 176.870 0.057 0.000 1.078 92 L CA 1.524 56.341 54.840 -0.039 0.000 0.749 92 L CB -0.591 41.368 42.059 -0.166 0.000 0.901 92 L HN 0.407 nan 8.230 nan 0.000 0.433 93 E N -0.140 120.081 120.200 0.036 0.000 2.110 93 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 93 E C 2.323 178.956 176.600 0.055 0.000 0.988 93 E CA 0.933 57.362 56.400 0.048 0.000 0.804 93 E CB -0.065 29.652 29.700 0.028 0.000 0.745 93 E HN 0.425 nan 8.360 nan 0.000 0.458 94 R N 0.915 121.440 120.500 0.041 0.000 2.092 94 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 94 R C 2.215 178.526 176.300 0.018 0.000 1.119 94 R CA 1.002 57.115 56.100 0.022 0.000 0.970 94 R CB -0.093 30.213 30.300 0.011 0.000 0.864 94 R HN 0.086 nan 8.270 nan 0.000 0.440 95 K N 0.490 120.932 120.400 0.070 0.000 2.097 95 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 95 K C 2.100 178.800 176.600 0.168 0.000 1.050 95 K CA 1.049 57.392 56.287 0.093 0.000 0.938 95 K CB -0.090 32.618 32.500 0.346 0.000 0.718 95 K HN 0.127 nan 8.250 nan 0.000 0.442 96 I N 1.583 122.301 120.570 0.247 0.000 2.208 96 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 96 I C 1.725 177.918 176.117 0.127 0.000 1.097 96 I CA 1.266 62.701 61.300 0.225 0.000 1.363 96 I CB -0.285 37.820 38.000 0.176 0.000 1.051 96 I HN 0.131 nan 8.210 nan 0.000 0.413 97 D N 0.588 121.027 120.400 0.065 0.000 2.117 97 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 97 D C 2.023 178.321 176.300 -0.003 0.000 0.987 97 D CA 1.124 55.142 54.000 0.029 0.000 0.829 97 D CB -0.287 40.520 40.800 0.012 0.000 0.961 97 D HN 0.124 nan 8.370 nan 0.000 0.460 98 L N -0.156 121.024 121.223 -0.071 0.000 2.046 98 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 98 L C 1.987 178.765 176.870 -0.154 0.000 1.077 98 L CA 1.563 56.304 54.840 -0.165 0.000 0.747 98 L CB -0.609 41.261 42.059 -0.315 0.000 0.896 98 L HN 0.065 nan 8.230 nan 0.000 0.432 99 Y N -0.985 119.323 120.300 0.013 0.000 2.314 99 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 99 Y C 2.435 178.325 175.900 -0.016 0.000 1.129 99 Y CA 0.997 59.087 58.100 -0.017 0.000 1.201 99 Y CB -0.501 37.917 38.460 -0.070 0.000 0.999 99 Y HN 0.129 nan 8.280 nan 0.000 0.541 100 I N -0.313 120.342 120.570 0.142 0.000 2.394 100 I HA -0.245 3.925 4.170 -0.001 0.000 0.251 100 I C 2.312 178.466 176.117 0.062 0.000 1.136 100 I CA 1.467 62.823 61.300 0.094 0.000 1.425 100 I CB -0.095 37.954 38.000 0.082 0.000 1.079 100 I HN 0.129 nan 8.210 nan 0.000 0.425 101 E N 1.167 121.393 120.200 0.044 0.000 2.107 101 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 101 E C 2.007 178.625 176.600 0.029 0.000 0.982 101 E CA 1.288 57.702 56.400 0.023 0.000 0.809 101 E CB -0.029 29.671 29.700 0.001 0.000 0.756 101 E HN 0.409 nan 8.360 nan 0.000 0.459 102 E N -0.139 120.090 120.200 0.049 0.000 2.072 102 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 102 E C 0.372 177.004 176.600 0.054 0.000 0.985 102 E CA 0.628 57.064 56.400 0.060 0.000 0.801 102 E CB -0.156 29.614 29.700 0.117 0.000 0.750 102 E HN 0.269 nan 8.360 nan 0.000 0.452 103 A N 1.714 124.569 122.820 0.058 0.000 2.406 103 A HA 0.273 4.592 4.320 -0.001 0.000 0.243 103 A C -2.207 175.391 177.584 0.022 0.000 1.082 103 A CA -1.100 50.955 52.037 0.030 0.000 0.786 103 A CB -0.143 18.863 19.000 0.011 0.000 1.029 103 A HN 0.110 nan 8.150 nan 0.000 0.495 104 P HA 0.197 nan 4.420 nan 0.000 0.271 104 P C -2.393 174.917 177.300 0.015 0.000 1.233 104 P CA -0.761 62.347 63.100 0.013 0.000 0.789 104 P CB -0.253 31.453 31.700 0.010 0.000 0.951 105 P HA 0.027 nan 4.420 nan 0.000 0.268 105 P C -0.717 176.591 177.300 0.014 0.000 1.204 105 P CA -0.057 63.051 63.100 0.013 0.000 0.768 105 P CB 0.380 32.086 31.700 0.009 0.000 0.842 106 L N 3.973 125.206 121.223 0.016 0.000 2.363 106 L HA 0.101 4.441 4.340 -0.001 0.000 0.286 106 L C 1.151 178.012 176.870 -0.016 0.000 1.106 106 L CA 0.548 55.397 54.840 0.015 0.000 0.859 106 L CB -0.601 41.481 42.059 0.038 0.000 1.223 106 L HN 0.458 nan 8.230 nan 0.000 0.446 107 E N 2.782 122.976 120.200 -0.010 0.000 2.603 107 E HA 0.302 4.651 4.350 -0.001 0.000 0.211 107 E C 0.035 176.629 176.600 -0.010 0.000 0.995 107 E CA -0.452 55.939 56.400 -0.015 0.000 0.990 107 E CB 0.659 30.362 29.700 0.004 0.000 1.036 107 E HN 0.378 nan 8.360 nan 0.000 0.475 108 R N -0.113 120.378 120.500 -0.015 0.000 2.710 108 R HA 0.415 4.754 4.340 -0.001 0.000 0.270 108 R C -1.745 174.558 176.300 0.006 0.000 1.021 108 R CA -0.693 55.429 56.100 0.037 0.000 0.889 108 R CB 1.098 31.457 30.300 0.098 0.000 1.243 108 R HN -0.025 nan 8.270 nan 0.000 0.464 109 F N 2.785 122.777 119.950 0.070 0.000 2.495 109 F HA 0.257 4.783 4.527 -0.001 0.000 0.365 109 F C 0.521 176.394 175.800 0.122 0.000 1.090 109 F CA 0.265 58.306 58.000 0.067 0.000 1.235 109 F CB 0.524 39.514 39.000 -0.017 0.000 1.119 109 F HN 0.113 nan 8.300 nan 0.000 0.562 110 I N 5.324 126.064 120.570 0.284 0.000 2.396 110 I HA 0.251 4.421 4.170 -0.001 0.000 0.292 110 I C -0.035 176.190 176.117 0.179 0.000 0.999 110 I CA -0.595 60.836 61.300 0.219 0.000 1.310 110 I CB 1.013 39.155 38.000 0.236 0.000 1.404 110 I HN 0.395 nan 8.210 nan 0.000 0.496 111 L N 7.356 128.630 121.223 0.085 0.000 2.325 111 L HA 0.442 4.781 4.340 -0.001 0.000 0.278 111 L C -2.069 174.705 176.870 -0.161 0.000 1.023 111 L CA -1.779 53.070 54.840 0.015 0.000 0.811 111 L CB 1.817 43.900 42.059 0.041 0.000 1.249 111 L HN 0.366 nan 8.230 nan 0.000 0.431 112 P HA 0.249 nan 4.420 nan 0.000 0.271 112 P C -0.145 177.027 177.300 -0.213 0.000 1.226 112 P CA 0.385 63.159 63.100 -0.543 0.000 0.765 112 P CB 1.249 32.752 31.700 -0.329 0.000 0.835 113 G N 0.977 109.703 108.800 -0.123 0.000 2.339 113 G HA2 0.470 4.430 3.960 -0.001 0.000 0.275 113 G HA3 0.470 4.430 3.960 -0.001 0.000 0.275 113 G C -0.329 174.585 174.900 0.024 0.000 1.323 113 G CA 0.669 45.765 45.100 -0.006 0.000 0.927 113 G HN 0.832 nan 8.290 nan 0.000 0.486 114 G N -0.971 107.838 108.800 0.015 0.000 2.785 114 G HA2 0.386 4.345 3.960 -0.001 0.000 0.218 114 G HA3 0.386 4.345 3.960 -0.001 0.000 0.218 114 G C 0.783 175.691 174.900 0.013 0.000 1.251 114 G CA 0.963 46.071 45.100 0.014 0.000 1.129 114 G HN 2.550 nan 8.290 nan 0.000 0.573 115 S N 1.085 116.789 115.700 0.007 0.000 2.593 115 S HA 0.437 4.906 4.470 -0.001 0.000 0.269 115 S C 1.402 175.996 174.600 -0.010 0.000 1.334 115 S CA 0.975 59.174 58.200 -0.002 0.000 1.015 115 S CB 1.591 64.785 63.200 -0.010 0.000 0.912 115 S HN 1.392 nan 8.310 nan 0.000 0.541 116 E N 1.678 121.870 120.200 -0.013 0.000 2.153 116 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 116 E C 1.895 178.468 176.600 -0.045 0.000 0.988 116 E CA 1.138 57.532 56.400 -0.010 0.000 0.811 116 E CB -0.597 29.101 29.700 -0.004 0.000 0.746 116 E HN 0.768 nan 8.360 nan 0.000 0.466 117 A N 1.760 124.517 122.820 -0.105 0.000 1.873 117 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 117 A C 2.534 180.018 177.584 -0.166 0.000 1.186 117 A CA 1.805 53.730 52.037 -0.186 0.000 0.616 117 A CB -0.851 17.949 19.000 -0.333 0.000 0.823 117 A HN 0.445 nan 8.150 nan 0.000 0.442 118 A N -0.203 122.535 122.820 -0.137 0.000 1.933 118 A HA 0.191 4.510 4.320 -0.001 0.000 0.218 118 A C 2.473 180.060 177.584 0.004 0.000 1.175 118 A CA 1.966 53.932 52.037 -0.117 0.000 0.628 118 A CB -0.933 18.027 19.000 -0.067 0.000 0.814 118 A HN 1.022 nan 8.150 nan 0.000 0.444 119 A N -1.375 121.476 122.820 0.052 0.000 1.902 119 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 119 A C 2.384 180.034 177.584 0.109 0.000 1.181 119 A CA 2.385 54.488 52.037 0.111 0.000 0.623 119 A CB -1.230 17.812 19.000 0.069 0.000 0.818 119 A HN 0.463 nan 8.150 nan 0.000 0.443 120 T N -0.934 113.661 114.554 0.068 0.000 2.951 120 T HA -0.028 4.321 4.350 -0.001 0.000 0.268 120 T C 1.717 176.458 174.700 0.069 0.000 1.073 120 T CA 1.156 63.323 62.100 0.111 0.000 1.134 120 T CB -0.391 68.551 68.868 0.123 0.000 0.884 120 T HN 0.247 nan 8.240 nan 0.000 0.479 121 I N 0.832 121.384 120.570 -0.030 0.000 2.315 121 I HA -0.080 4.090 4.170 -0.001 0.000 0.248 121 I C 2.312 178.374 176.117 -0.092 0.000 1.117 121 I CA 1.351 62.590 61.300 -0.102 0.000 1.404 121 I CB -1.125 36.734 38.000 -0.236 0.000 1.071 121 I HN 0.399 nan 8.210 nan 0.000 0.419 122 H N 0.490 119.550 119.070 -0.016 0.000 2.389 122 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 122 H C 2.421 177.760 175.328 0.017 0.000 1.081 122 H CA 1.284 57.338 56.048 0.009 0.000 1.345 122 H CB 0.154 29.922 29.762 0.011 0.000 1.393 122 H HN 0.304 nan 8.280 nan 0.000 0.520 123 I N 0.343 120.996 120.570 0.139 0.000 2.202 123 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 123 I C 2.829 178.933 176.117 -0.020 0.000 1.091 123 I CA 0.940 62.281 61.300 0.068 0.000 1.368 123 I CB -0.356 37.712 38.000 0.113 0.000 1.058 123 I HN 0.127 nan 8.210 nan 0.000 0.410 124 A N 0.951 123.786 122.820 0.024 0.000 1.940 124 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 124 A C 2.452 180.022 177.584 -0.024 0.000 1.176 124 A CA 1.934 53.968 52.037 -0.004 0.000 0.631 124 A CB -0.740 18.299 19.000 0.066 0.000 0.814 124 A HN 0.394 nan 8.150 nan 0.000 0.446 125 R N -0.171 120.335 120.500 0.010 0.000 2.083 125 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 125 R C 2.322 178.635 176.300 0.021 0.000 1.137 125 R CA 2.482 58.602 56.100 0.034 0.000 0.951 125 R CB -0.727 29.623 30.300 0.084 0.000 0.851 125 R HN 0.645 nan 8.270 nan 0.000 0.434 126 T N -2.049 112.512 114.554 0.013 0.000 2.867 126 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 126 T C 1.933 176.596 174.700 -0.061 0.000 1.057 126 T CA 1.213 63.307 62.100 -0.011 0.000 1.136 126 T CB -0.262 68.602 68.868 -0.007 0.000 0.874 126 T HN 0.084 nan 8.240 nan 0.000 0.466 127 V N 1.144 120.981 119.914 -0.127 0.000 2.548 127 V HA -0.057 4.062 4.120 -0.001 0.000 0.249 127 V C 2.899 178.945 176.094 -0.079 0.000 1.055 127 V CA 0.988 63.188 62.300 -0.166 0.000 1.065 127 V CB -0.534 31.065 31.823 -0.373 0.000 0.681 127 V HN 0.385 nan 8.190 nan 0.000 0.462 128 V N 0.018 119.904 119.914 -0.047 0.000 2.427 128 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 128 V C 2.572 178.661 176.094 -0.010 0.000 1.051 128 V CA 1.905 64.197 62.300 -0.013 0.000 1.048 128 V CB -0.724 31.101 31.823 0.003 0.000 0.666 128 V HN 0.470 nan 8.190 nan 0.000 0.456 129 R N -0.299 120.193 120.500 -0.013 0.000 2.115 129 R HA -0.131 4.209 4.340 -0.001 0.000 0.230 129 R C 2.478 178.769 176.300 -0.015 0.000 1.111 129 R CA 1.413 57.507 56.100 -0.010 0.000 0.976 129 R CB -0.320 29.977 30.300 -0.005 0.000 0.870 129 R HN 0.420 nan 8.270 nan 0.000 0.445 130 R N 0.683 121.168 120.500 -0.024 0.000 2.092 130 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 130 R C 2.063 178.351 176.300 -0.020 0.000 1.119 130 R CA 1.366 57.451 56.100 -0.026 0.000 0.970 130 R CB -0.150 30.128 30.300 -0.037 0.000 0.864 130 R HN 0.196 nan 8.270 nan 0.000 0.440 131 A N 0.798 123.608 122.820 -0.016 0.000 1.930 131 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 131 A C 2.031 179.616 177.584 0.000 0.000 1.175 131 A CA 1.575 53.609 52.037 -0.006 0.000 0.627 131 A CB -0.584 18.418 19.000 0.004 0.000 0.815 131 A HN 0.603 nan 8.150 nan 0.000 0.443 132 E N -0.130 120.071 120.200 0.001 0.000 2.085 132 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 132 E C 2.229 178.828 176.600 -0.002 0.000 0.994 132 E CA 1.203 57.605 56.400 0.004 0.000 0.801 132 E CB -0.121 29.580 29.700 0.001 0.000 0.743 132 E HN 0.597 nan 8.360 nan 0.000 0.453 133 R N -0.003 120.492 120.500 -0.007 0.000 2.096 133 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 133 R C 2.621 178.915 176.300 -0.011 0.000 1.127 133 R CA 1.425 57.519 56.100 -0.010 0.000 0.968 133 R CB -0.208 30.084 30.300 -0.013 0.000 0.861 133 R HN 0.090 nan 8.270 nan 0.000 0.440 134 S N 0.986 116.678 115.700 -0.013 0.000 2.382 134 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 134 S C 1.964 176.558 174.600 -0.011 0.000 1.027 134 S CA 0.974 59.164 58.200 -0.018 0.000 0.991 134 S CB -0.114 63.070 63.200 -0.026 0.000 0.823 134 S HN 0.227 nan 8.310 nan 0.000 0.469 135 I N 0.942 121.511 120.570 -0.003 0.000 2.315 135 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 135 I C 2.101 178.218 176.117 0.000 0.000 1.117 135 I CA 0.740 62.042 61.300 0.003 0.000 1.404 135 I CB -0.429 37.577 38.000 0.009 0.000 1.071 135 I HN 0.137 nan 8.210 nan 0.000 0.419 136 V N 0.262 120.175 119.914 -0.002 0.000 2.343 136 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 136 V C 2.534 178.626 176.094 -0.003 0.000 1.051 136 V CA 2.136 64.434 62.300 -0.003 0.000 1.036 136 V CB -0.530 31.290 31.823 -0.004 0.000 0.654 136 V HN 0.380 nan 8.190 nan 0.000 0.451 137 S N -0.009 115.688 115.700 -0.005 0.000 2.368 137 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 137 S C 1.863 176.461 174.600 -0.003 0.000 1.030 137 S CA 1.655 59.851 58.200 -0.006 0.000 0.999 137 S CB -0.379 62.814 63.200 -0.011 0.000 0.844 137 S HN 0.463 nan 8.310 nan 0.000 0.459 138 L N 1.979 123.201 121.223 -0.002 0.000 2.017 138 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 138 L C 2.355 179.231 176.870 0.011 0.000 1.073 138 L CA 1.881 56.724 54.840 0.005 0.000 0.745 138 L CB -0.868 41.197 42.059 0.011 0.000 0.894 138 L HN 0.278 nan 8.230 nan 0.000 0.432 139 Q N -0.503 119.302 119.800 0.008 0.000 2.234 139 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 139 Q C 2.021 178.027 176.000 0.009 0.000 0.980 139 Q CA 1.692 57.500 55.803 0.009 0.000 0.869 139 Q CB -0.029 28.711 28.738 0.003 0.000 0.912 139 Q HN 0.549 nan 8.270 nan 0.000 0.436 140 K N -0.064 120.339 120.400 0.006 0.000 2.362 140 K HA -0.157 4.162 4.320 -0.001 0.000 0.200 140 K C 1.504 178.108 176.600 0.008 0.000 1.046 140 K CA 1.440 57.730 56.287 0.005 0.000 0.952 140 K CB 0.149 32.651 32.500 0.002 0.000 0.753 140 K HN 0.473 nan 8.250 nan 0.000 0.466 141 E N -0.243 119.963 120.200 0.010 0.000 2.485 141 E HA 0.025 4.374 4.350 -0.001 0.000 0.213 141 E C 0.260 176.872 176.600 0.019 0.000 0.923 141 E CA -0.152 56.256 56.400 0.012 0.000 1.054 141 E CB 0.764 30.470 29.700 0.010 0.000 1.077 141 E HN 0.022 nan 8.360 nan 0.000 0.509 142 V N -1.122 118.806 119.914 0.024 0.000 3.049 142 V HA 0.496 4.615 4.120 -0.001 0.000 0.309 142 V C -1.148 174.969 176.094 0.039 0.000 1.148 142 V CA -1.368 60.953 62.300 0.034 0.000 0.990 142 V CB 2.060 33.908 31.823 0.042 0.000 1.039 142 V HN -0.011 nan 8.190 nan 0.000 0.430 143 K N 3.351 123.781 120.400 0.049 0.000 2.350 143 K HA 0.631 4.951 4.320 -0.001 0.000 0.279 143 K C -0.239 176.409 176.600 0.080 0.000 1.027 143 K CA 0.076 56.397 56.287 0.058 0.000 0.969 143 K CB 1.045 33.585 32.500 0.067 0.000 0.954 143 K HN 0.822 nan 8.250 nan 0.000 0.474 144 I N -1.537 119.062 120.570 0.050 0.000 3.322 144 I HA 0.293 4.463 4.170 -0.001 0.000 0.313 144 I C -0.537 175.507 176.117 -0.122 0.000 1.129 144 I CA -1.181 60.127 61.300 0.013 0.000 0.963 144 I CB 1.889 39.877 38.000 -0.019 0.000 1.273 144 I HN 0.482 nan 8.210 nan 0.000 0.473 145 N N 1.561 119.993 118.700 -0.446 0.000 2.421 145 N HA 0.060 4.800 4.740 -0.001 0.000 0.260 145 N C 0.424 175.754 175.510 -0.301 0.000 1.173 145 N CA -0.140 52.471 53.050 -0.731 0.000 0.960 145 N CB 0.424 38.127 38.487 -1.306 0.000 1.273 145 N HN 0.630 nan 8.380 nan 0.000 0.497 146 E N 1.763 121.869 120.200 -0.158 0.000 2.331 146 E HA -0.156 4.193 4.350 -0.001 0.000 0.199 146 E C 1.520 178.084 176.600 -0.060 0.000 1.008 146 E CA 0.725 57.079 56.400 -0.077 0.000 0.843 146 E CB 0.252 29.931 29.700 -0.035 0.000 0.761 146 E HN 0.523 nan 8.360 nan 0.000 0.507 147 V N 0.565 120.429 119.914 -0.083 0.000 2.515 147 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 147 V C 2.234 178.326 176.094 -0.003 0.000 1.058 147 V CA 1.037 63.318 62.300 -0.032 0.000 1.064 147 V CB -0.207 31.594 31.823 -0.038 0.000 0.675 147 V HN 0.153 nan 8.190 nan 0.000 0.461 148 V N -0.179 119.699 119.914 -0.060 0.000 2.392 148 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 148 V C 2.371 178.498 176.094 0.055 0.000 1.059 148 V CA 2.026 64.317 62.300 -0.015 0.000 1.051 148 V CB -0.525 31.255 31.823 -0.072 0.000 0.658 148 V HN 0.504 nan 8.190 nan 0.000 0.455 149 L N 0.006 121.239 121.223 0.016 0.000 2.056 149 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 149 L C 2.364 179.257 176.870 0.039 0.000 1.078 149 L CA 1.917 56.771 54.840 0.024 0.000 0.749 149 L CB -0.711 41.350 42.059 0.003 0.000 0.901 149 L HN 0.216 nan 8.230 nan 0.000 0.433 150 K N -1.843 118.583 120.400 0.042 0.000 2.097 150 K HA -0.221 4.098 4.320 -0.001 0.000 0.205 150 K C 2.143 178.778 176.600 0.057 0.000 1.050 150 K CA 1.717 58.028 56.287 0.040 0.000 0.938 150 K CB -0.441 32.081 32.500 0.038 0.000 0.718 150 K HN 0.330 nan 8.250 nan 0.000 0.442 151 Y N 1.593 121.882 120.300 -0.019 0.000 2.114 151 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 151 Y C 2.018 177.911 175.900 -0.011 0.000 1.143 151 Y CA 1.273 59.363 58.100 -0.017 0.000 1.135 151 Y CB -0.245 38.201 38.460 -0.024 0.000 0.980 151 Y HN -0.257 nan 8.280 nan 0.000 0.499 152 V N 1.407 121.391 119.914 0.117 0.000 2.490 152 V HA -0.311 3.808 4.120 -0.001 0.000 0.250 152 V C 2.397 178.470 176.094 -0.036 0.000 1.061 152 V CA 2.055 64.377 62.300 0.037 0.000 1.064 152 V CB -0.902 30.971 31.823 0.083 0.000 0.670 152 V HN 0.588 nan 8.190 nan 0.000 0.461 153 N N 0.525 119.210 118.700 -0.025 0.000 2.142 153 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 153 N C 2.013 177.493 175.510 -0.049 0.000 1.023 153 N CA 1.209 54.242 53.050 -0.028 0.000 0.852 153 N CB -0.016 38.462 38.487 -0.015 0.000 0.998 153 N HN 0.303 nan 8.380 nan 0.000 0.424 154 R N 0.796 121.243 120.500 -0.087 0.000 2.115 154 R HA -0.049 4.291 4.340 -0.001 0.000 0.226 154 R C 2.155 178.398 176.300 -0.095 0.000 1.100 154 R CA 0.208 56.256 56.100 -0.087 0.000 0.980 154 R CB -1.210 29.020 30.300 -0.117 0.000 0.875 154 R HN 0.292 nan 8.270 nan 0.000 0.445 155 L N 1.651 122.747 121.223 -0.212 0.000 2.042 155 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 155 L C 2.246 179.129 176.870 0.021 0.000 1.076 155 L CA 2.238 56.979 54.840 -0.164 0.000 0.749 155 L CB -0.793 41.115 42.059 -0.252 0.000 0.893 155 L HN 0.238 nan 8.230 nan 0.000 0.432 156 S N -1.802 113.903 115.700 0.007 0.000 2.382 156 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 156 S C 1.726 176.376 174.600 0.083 0.000 1.027 156 S CA 1.093 59.320 58.200 0.044 0.000 0.991 156 S CB -0.727 62.485 63.200 0.021 0.000 0.823 156 S HN 0.507 nan 8.310 nan 0.000 0.469 157 D N 0.501 120.942 120.400 0.068 0.000 2.144 157 D HA -0.048 4.592 4.640 -0.001 0.000 0.200 157 D C 1.600 177.993 176.300 0.155 0.000 0.978 157 D CA 1.163 55.219 54.000 0.093 0.000 0.833 157 D CB -0.534 40.297 40.800 0.052 0.000 0.961 157 D HN 0.613 nan 8.370 nan 0.000 0.470 158 Y N 1.148 121.461 120.300 0.022 0.000 2.181 158 Y HA -0.203 4.347 4.550 -0.001 0.000 0.288 158 Y C 1.935 177.826 175.900 -0.014 0.000 1.146 158 Y CA 1.150 59.264 58.100 0.024 0.000 1.164 158 Y CB -0.269 38.182 38.460 -0.015 0.000 0.982 158 Y HN -0.147 nan 8.280 nan 0.000 0.515 159 L N -0.474 120.777 121.223 0.046 0.000 2.046 159 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 159 L C 2.312 179.062 176.870 -0.200 0.000 1.077 159 L CA 1.817 56.598 54.840 -0.098 0.000 0.747 159 L CB -1.623 40.444 42.059 0.014 0.000 0.896 159 L HN 0.384 nan 8.230 nan 0.000 0.432 160 F N 0.258 120.097 119.950 -0.185 0.000 2.134 160 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 160 F C 2.335 178.016 175.800 -0.199 0.000 1.097 160 F CA 1.357 59.255 58.000 -0.171 0.000 1.264 160 F CB -0.310 38.667 39.000 -0.039 0.000 1.001 160 F HN 0.040 nan 8.300 nan 0.000 0.479 161 A N 1.151 123.923 122.820 -0.079 0.000 1.877 161 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 161 A C 2.216 179.563 177.584 -0.395 0.000 1.186 161 A CA 1.989 53.930 52.037 -0.161 0.000 0.620 161 A CB -1.488 17.502 19.000 -0.015 0.000 0.822 161 A HN 0.637 nan 8.150 nan 0.000 0.443 162 I N -2.828 117.363 120.570 -0.632 0.000 2.546 162 I HA 0.051 4.221 4.170 -0.001 0.000 0.255 162 I C 2.360 178.176 176.117 -0.502 0.000 1.163 162 I CA 1.125 61.981 61.300 -0.740 0.000 1.457 162 I CB -0.506 36.931 38.000 -0.939 0.000 1.092 162 I HN 0.171 nan 8.210 nan 0.000 0.434 163 A N 2.182 124.691 122.820 -0.518 0.000 1.883 163 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 163 A C 2.521 179.892 177.584 -0.355 0.000 1.186 163 A CA 1.744 53.482 52.037 -0.499 0.000 0.624 163 A CB -0.653 17.823 19.000 -0.873 0.000 0.822 163 A HN 0.476 nan 8.150 nan 0.000 0.444 164 R N -0.856 119.409 120.500 -0.392 0.000 2.115 164 R HA -0.034 4.306 4.340 -0.001 0.000 0.230 164 R C 1.983 178.195 176.300 -0.146 0.000 1.111 164 R CA 1.270 57.219 56.100 -0.252 0.000 0.976 164 R CB -0.449 29.680 30.300 -0.285 0.000 0.870 164 R HN 0.404 nan 8.270 nan 0.000 0.445 165 V N 1.340 121.155 119.914 -0.166 0.000 2.427 165 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 165 V C 2.213 178.313 176.094 0.011 0.000 1.051 165 V CA 1.527 63.787 62.300 -0.067 0.000 1.048 165 V CB -0.318 31.444 31.823 -0.101 0.000 0.666 165 V HN 0.248 nan 8.190 nan 0.000 0.456 166 I N 0.457 121.006 120.570 -0.036 0.000 2.163 166 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 166 I C 2.259 178.437 176.117 0.101 0.000 1.085 166 I CA 2.120 63.468 61.300 0.080 0.000 1.347 166 I CB -0.578 37.289 38.000 -0.221 0.000 1.044 166 I HN 0.408 nan 8.210 nan 0.000 0.408 167 N N 0.533 119.233 118.700 0.000 0.000 2.084 167 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 167 N C 1.979 177.513 175.510 0.039 0.000 1.030 167 N CA 1.237 54.297 53.050 0.017 0.000 0.849 167 N CB -0.196 38.284 38.487 -0.011 0.000 1.012 167 N HN 0.343 nan 8.380 nan 0.000 0.423 168 A N 1.581 124.416 122.820 0.026 0.000 1.908 168 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 168 A C 2.080 179.684 177.584 0.034 0.000 1.181 168 A CA 1.254 53.305 52.037 0.024 0.000 0.627 168 A CB -0.418 18.591 19.000 0.015 0.000 0.818 168 A HN 0.239 nan 8.150 nan 0.000 0.445 169 R N -0.760 119.775 120.500 0.057 0.000 2.115 169 R HA 0.032 4.371 4.340 -0.001 0.000 0.230 169 R C 1.384 177.694 176.300 0.018 0.000 1.111 169 R CA 1.121 57.227 56.100 0.010 0.000 0.976 169 R CB -0.353 29.914 30.300 -0.054 0.000 0.870 169 R HN 0.489 nan 8.270 nan 0.000 0.445 170 L N 0.711 121.992 121.223 0.097 0.000 2.591 170 L HA 0.054 4.394 4.340 -0.001 0.000 0.228 170 L C 0.146 177.044 176.870 0.046 0.000 1.133 170 L CA 0.164 55.059 54.840 0.091 0.000 0.880 170 L CB -0.074 42.074 42.059 0.148 0.000 1.033 170 L HN 0.222 nan 8.230 nan 0.000 0.450 171 Q N -0.173 119.646 119.800 0.032 0.000 2.478 171 Q HA -0.165 4.174 4.340 -0.001 0.000 0.286 171 Q C -0.761 175.251 176.000 0.020 0.000 1.299 171 Q CA 0.111 55.925 55.803 0.019 0.000 0.826 171 Q CB -1.584 27.161 28.738 0.012 0.000 1.199 171 Q HN 0.239 nan 8.270 nan 0.000 0.451 172 V N 0.888 120.816 119.914 0.024 0.000 2.448 172 V HA 0.275 4.395 4.120 -0.001 0.000 0.295 172 V C 0.397 176.499 176.094 0.014 0.000 1.025 172 V CA -0.677 61.635 62.300 0.019 0.000 0.859 172 V CB 1.929 33.765 31.823 0.022 0.000 0.988 172 V HN 0.134 nan 8.190 nan 0.000 0.431 173 K N 2.702 123.109 120.400 0.012 0.000 2.295 173 K HA 0.207 4.526 4.320 -0.001 0.000 0.270 173 K C -0.288 176.317 176.600 0.009 0.000 1.011 173 K CA -0.490 55.803 56.287 0.010 0.000 0.953 173 K CB 0.517 33.024 32.500 0.012 0.000 0.956 173 K HN 0.605 nan 8.250 nan 0.000 0.477 174 D N 1.260 121.665 120.400 0.007 0.000 2.382 174 D HA 0.013 4.652 4.640 -0.001 0.000 0.240 174 D C -0.215 176.094 176.300 0.016 0.000 1.146 174 D CA -0.066 53.938 54.000 0.007 0.000 0.897 174 D CB 0.957 41.758 40.800 0.002 0.000 1.197 174 D HN 0.026 nan 8.370 nan 0.000 0.432 175 V N 2.661 122.582 119.914 0.011 0.000 2.508 175 V HA 0.063 4.183 4.120 -0.001 0.000 0.281 175 V C 0.633 176.752 176.094 0.043 0.000 1.041 175 V CA 0.074 62.382 62.300 0.014 0.000 1.016 175 V CB 0.547 32.366 31.823 -0.006 0.000 0.984 175 V HN 0.368 nan 8.190 nan 0.000 0.478 176 E N 2.839 123.074 120.200 0.059 0.000 2.221 176 E HA 0.349 4.699 4.350 -0.001 0.000 0.268 176 E C -1.303 175.380 176.600 0.140 0.000 0.933 176 E CA -0.927 55.542 56.400 0.116 0.000 0.809 176 E CB 2.105 31.870 29.700 0.109 0.000 1.190 176 E HN 0.632 nan 8.360 nan 0.000 0.406 177 Y N 2.860 123.213 120.300 0.090 0.000 2.531 177 Y HA 0.181 4.731 4.550 -0.001 0.000 0.347 177 Y C -0.304 175.631 175.900 0.059 0.000 1.024 177 Y CA 0.563 58.702 58.100 0.065 0.000 1.306 177 Y CB 0.002 38.508 38.460 0.078 0.000 1.149 177 Y HN 0.573 nan 8.280 nan 0.000 0.527 178 N N 0.000 118.648 118.700 -0.087 0.000 1.763 178 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 178 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 178 N CB 0.000 38.509 38.487 0.036 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667