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 1p0z_1_G DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.565 176.600 -0.058 0.000 1.382 5 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 6 E N 0.912 121.085 120.200 -0.045 0.000 2.259 6 E HA 0.537 4.887 4.350 -0.000 0.000 0.281 6 E C -0.234 176.344 176.600 -0.037 0.000 1.037 6 E CA -0.140 56.238 56.400 -0.037 0.000 0.854 6 E CB 1.192 30.878 29.700 -0.024 0.000 1.051 6 E HN 0.403 nan 8.360 nan 0.000 0.409 7 R N 1.750 122.225 120.500 -0.042 0.000 2.803 7 R HA 0.540 4.880 4.340 -0.000 0.000 0.276 7 R C -0.663 175.599 176.300 -0.064 0.000 0.978 7 R CA -1.110 54.975 56.100 -0.026 0.000 0.939 7 R CB 1.438 31.725 30.300 -0.021 0.000 1.179 7 R HN 0.179 nan 8.270 nan 0.000 0.472 8 L N 3.072 124.276 121.223 -0.033 0.000 2.433 8 L HA 0.304 4.643 4.340 -0.000 0.000 0.256 8 L C -0.861 175.987 176.870 -0.037 0.000 1.063 8 L CA -0.150 54.631 54.840 -0.099 0.000 0.922 8 L CB 0.009 42.084 42.059 0.026 0.000 1.238 8 L HN 0.651 nan 8.230 nan 0.000 0.466 9 H N 2.739 121.858 119.070 0.082 0.000 2.506 9 H HA -0.295 4.261 4.556 0.000 0.000 0.323 9 H C 0.836 176.186 175.328 0.036 0.000 1.076 9 H CA 1.278 57.361 56.048 0.059 0.000 1.108 9 H CB -1.447 28.331 29.762 0.026 0.000 1.569 9 H HN 0.777 nan 8.280 nan 0.000 0.399 10 Y N 1.382 121.689 120.300 0.012 0.000 2.069 10 Y HA -0.317 4.233 4.550 -0.000 0.000 0.278 10 Y C 2.331 178.217 175.900 -0.023 0.000 1.175 10 Y CA 2.652 60.748 58.100 -0.007 0.000 1.134 10 Y CB 0.019 38.467 38.460 -0.021 0.000 0.965 10 Y HN 0.464 nan 8.280 nan 0.000 0.498 11 Q N -0.924 118.819 119.800 -0.095 0.000 2.124 11 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 11 Q C 2.360 178.192 176.000 -0.281 0.000 0.977 11 Q CA 1.866 57.535 55.803 -0.222 0.000 0.850 11 Q CB -0.336 28.358 28.738 -0.073 0.000 0.901 11 Q HN 0.432 nan 8.270 nan 0.000 0.429 12 V N 0.438 120.211 119.914 -0.235 0.000 2.295 12 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 12 V C 2.284 178.128 176.094 -0.417 0.000 1.049 12 V CA 2.036 64.079 62.300 -0.427 0.000 1.024 12 V CB -1.168 30.426 31.823 -0.382 0.000 0.648 12 V HN 0.516 nan 8.190 nan 0.000 0.447 13 G N -1.008 107.638 108.800 -0.258 0.000 2.440 13 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 13 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 13 G C 1.489 176.248 174.900 -0.235 0.000 1.154 13 G CA 0.593 45.576 45.100 -0.194 0.000 0.767 13 G HN 0.452 nan 8.290 nan 0.000 0.552 14 Q N 0.123 119.706 119.800 -0.362 0.000 2.124 14 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 14 Q C 2.777 178.657 176.000 -0.200 0.000 0.977 14 Q CA 0.666 56.281 55.803 -0.314 0.000 0.850 14 Q CB -0.344 28.123 28.738 -0.452 0.000 0.901 14 Q HN 0.351 nan 8.270 nan 0.000 0.429 15 R N 0.264 120.631 120.500 -0.222 0.000 2.073 15 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 15 R C 2.137 178.401 176.300 -0.061 0.000 1.134 15 R CA 1.272 57.284 56.100 -0.147 0.000 0.952 15 R CB -0.614 29.554 30.300 -0.220 0.000 0.850 15 R HN 0.256 nan 8.270 nan 0.000 0.433 16 A N 1.228 124.009 122.820 -0.065 0.000 1.877 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 16 A C 2.182 179.758 177.584 -0.014 0.000 1.186 16 A CA 1.239 53.319 52.037 0.072 0.000 0.620 16 A CB -0.588 18.464 19.000 0.086 0.000 0.822 16 A HN 0.243 nan 8.150 nan 0.000 0.443 17 L N -0.112 121.075 121.223 -0.060 0.000 2.017 17 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 17 L C 2.131 178.970 176.870 -0.052 0.000 1.073 17 L CA 1.693 56.492 54.840 -0.068 0.000 0.745 17 L CB -0.445 41.571 42.059 -0.072 0.000 0.894 17 L HN 0.335 nan 8.230 nan 0.000 0.432 18 I N -0.361 120.181 120.570 -0.047 0.000 2.208 18 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 18 I C 2.572 178.679 176.117 -0.017 0.000 1.097 18 I CA 1.466 62.748 61.300 -0.030 0.000 1.363 18 I CB -1.368 36.614 38.000 -0.029 0.000 1.051 18 I HN 0.493 nan 8.210 nan 0.000 0.413 19 Q N 0.260 120.055 119.800 -0.008 0.000 2.079 19 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 19 Q C 2.410 178.398 176.000 -0.020 0.000 0.974 19 Q CA 1.770 57.573 55.803 0.001 0.000 0.840 19 Q CB -0.191 28.559 28.738 0.021 0.000 0.898 19 Q HN 0.552 nan 8.270 nan 0.000 0.430 20 A N 0.641 123.440 122.820 -0.035 0.000 1.930 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 20 A C 2.037 179.593 177.584 -0.046 0.000 1.175 20 A CA 1.197 53.203 52.037 -0.050 0.000 0.627 20 A CB -0.413 18.542 19.000 -0.075 0.000 0.815 20 A HN 0.274 nan 8.150 nan 0.000 0.443 21 M N -1.178 118.398 119.600 -0.041 0.000 2.132 21 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 21 M C 2.448 178.735 176.300 -0.023 0.000 1.065 21 M CA 1.663 56.945 55.300 -0.031 0.000 1.122 21 M CB -0.397 32.188 32.600 -0.024 0.000 1.365 21 M HN 0.478 nan 8.290 nan 0.000 0.411 22 Q N 0.376 120.164 119.800 -0.020 0.000 2.084 22 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 22 Q C 1.981 177.967 176.000 -0.023 0.000 0.978 22 Q CA 1.344 57.138 55.803 -0.016 0.000 0.844 22 Q CB -0.084 28.650 28.738 -0.007 0.000 0.898 22 Q HN 0.536 nan 8.270 nan 0.000 0.426 23 I N 0.331 120.883 120.570 -0.029 0.000 2.252 23 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 23 I C 2.455 178.548 176.117 -0.040 0.000 1.102 23 I CA 1.212 62.487 61.300 -0.041 0.000 1.385 23 I CB -0.349 37.619 38.000 -0.053 0.000 1.064 23 I HN 0.221 nan 8.210 nan 0.000 0.414 24 S N 1.200 116.879 115.700 -0.034 0.000 2.442 24 S HA -0.059 4.411 4.470 -0.000 0.000 0.236 24 S C 1.918 176.505 174.600 -0.021 0.000 1.007 24 S CA 0.823 59.007 58.200 -0.028 0.000 0.965 24 S CB -0.320 62.865 63.200 -0.025 0.000 0.773 24 S HN 0.393 nan 8.310 nan 0.000 0.504 25 A N 0.751 123.559 122.820 -0.021 0.000 2.275 25 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 25 A C 0.909 178.481 177.584 -0.019 0.000 1.201 25 A CA -0.356 51.672 52.037 -0.016 0.000 0.843 25 A CB -0.531 18.462 19.000 -0.013 0.000 0.873 25 A HN 0.582 nan 8.150 nan 0.000 0.492 26 M N 0.769 120.354 119.600 -0.025 0.000 2.268 26 M HA 0.093 4.573 4.480 -0.000 0.000 0.349 26 M C -1.656 174.630 176.300 -0.024 0.000 1.485 26 M CA -1.236 54.047 55.300 -0.028 0.000 1.094 26 M CB 0.567 33.144 32.600 -0.038 0.000 1.843 26 M HN -0.035 nan 8.290 nan 0.000 0.460 27 P HA -0.196 nan 4.420 nan 0.000 0.216 27 P C 0.577 177.866 177.300 -0.018 0.000 1.150 27 P CA 1.352 64.442 63.100 -0.017 0.000 0.843 27 P CB 0.197 31.888 31.700 -0.015 0.000 0.787 28 E N -0.949 119.237 120.200 -0.023 0.000 2.110 28 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 28 E C 1.822 178.407 176.600 -0.025 0.000 0.988 28 E CA 0.711 57.097 56.400 -0.024 0.000 0.804 28 E CB -1.218 28.465 29.700 -0.029 0.000 0.745 28 E HN 0.169 nan 8.360 nan 0.000 0.458 29 L N -0.056 121.149 121.223 -0.030 0.000 2.109 29 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 29 L C 1.986 178.845 176.870 -0.019 0.000 1.086 29 L CA 1.104 55.925 54.840 -0.032 0.000 0.760 29 L CB -0.261 41.772 42.059 -0.044 0.000 0.910 29 L HN -0.003 nan 8.230 nan 0.000 0.437 30 V N 0.037 119.942 119.914 -0.015 0.000 2.287 30 V HA -0.337 3.782 4.120 -0.000 0.000 0.248 30 V C 2.604 178.695 176.094 -0.005 0.000 1.053 30 V CA 2.187 64.482 62.300 -0.008 0.000 1.027 30 V CB -0.634 31.185 31.823 -0.007 0.000 0.646 30 V HN 0.621 nan 8.190 nan 0.000 0.447 31 E N 0.055 120.251 120.200 -0.007 0.000 2.051 31 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 31 E C 2.236 178.834 176.600 -0.002 0.000 0.991 31 E CA 1.340 57.738 56.400 -0.004 0.000 0.799 31 E CB -0.258 29.438 29.700 -0.006 0.000 0.748 31 E HN 0.555 nan 8.360 nan 0.000 0.449 32 A N 0.482 123.299 122.820 -0.004 0.000 1.933 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 32 A C 2.370 179.958 177.584 0.006 0.000 1.175 32 A CA 1.418 53.455 52.037 -0.000 0.000 0.628 32 A CB -0.549 18.448 19.000 -0.005 0.000 0.814 32 A HN 0.243 nan 8.150 nan 0.000 0.444 33 V N -0.237 119.680 119.914 0.005 0.000 2.453 33 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 33 V C 2.592 178.693 176.094 0.012 0.000 1.048 33 V CA 2.107 64.414 62.300 0.012 0.000 1.049 33 V CB -0.824 31.006 31.823 0.010 0.000 0.672 33 V HN 0.639 nan 8.190 nan 0.000 0.457 34 Q N -0.027 119.778 119.800 0.008 0.000 2.096 34 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 34 Q C 2.041 178.047 176.000 0.009 0.000 0.982 34 Q CA 1.499 57.306 55.803 0.008 0.000 0.850 34 Q CB -0.171 28.570 28.738 0.005 0.000 0.901 34 Q HN 0.581 nan 8.270 nan 0.000 0.422 35 K N 0.172 120.577 120.400 0.008 0.000 2.487 35 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 35 K C -0.140 176.467 176.600 0.012 0.000 1.027 35 K CA -0.048 56.244 56.287 0.009 0.000 1.054 35 K CB 0.278 32.782 32.500 0.007 0.000 0.824 35 K HN 0.098 nan 8.250 nan 0.000 0.510 36 R N 1.511 122.020 120.500 0.015 0.000 3.502 36 R HA -0.162 4.178 4.340 -0.000 0.000 0.266 36 R C -0.585 175.729 176.300 0.022 0.000 1.077 36 R CA 0.637 56.749 56.100 0.020 0.000 0.718 36 R CB -1.836 28.475 30.300 0.018 0.000 1.120 36 R HN 0.239 nan 8.270 nan 0.000 0.457 37 D N 1.058 121.470 120.400 0.021 0.000 2.470 37 D HA 0.103 4.743 4.640 -0.000 0.000 0.226 37 D C 1.334 177.654 176.300 0.033 0.000 1.196 37 D CA -0.132 53.881 54.000 0.021 0.000 0.979 37 D CB 0.290 41.099 40.800 0.015 0.000 1.059 37 D HN 0.277 nan 8.370 nan 0.000 0.515 38 L N 2.289 123.536 121.223 0.040 0.000 2.079 38 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 38 L C 2.390 179.301 176.870 0.069 0.000 1.081 38 L CA 1.366 56.242 54.840 0.060 0.000 0.752 38 L CB -0.467 41.623 42.059 0.052 0.000 0.896 38 L HN 0.361 nan 8.230 nan 0.000 0.433 39 A N 0.161 123.009 122.820 0.048 0.000 1.930 39 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 39 A C 2.375 179.985 177.584 0.043 0.000 1.175 39 A CA 1.613 53.679 52.037 0.047 0.000 0.627 39 A CB -0.411 18.607 19.000 0.030 0.000 0.815 39 A HN 0.293 nan 8.150 nan 0.000 0.443 40 R N 0.374 120.892 120.500 0.030 0.000 2.092 40 R HA 0.054 4.394 4.340 -0.000 0.000 0.231 40 R C 1.677 177.983 176.300 0.009 0.000 1.119 40 R CA 1.613 57.722 56.100 0.015 0.000 0.970 40 R CB -0.795 29.510 30.300 0.008 0.000 0.864 40 R HN 0.537 nan 8.270 nan 0.000 0.440 41 I N 0.578 121.162 120.570 0.024 0.000 2.226 41 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 41 I C 2.451 178.564 176.117 -0.007 0.000 1.100 41 I CA 1.552 62.853 61.300 0.002 0.000 1.374 41 I CB -0.357 37.670 38.000 0.045 0.000 1.057 41 I HN 0.248 nan 8.210 nan 0.000 0.413 42 K N 1.423 121.894 120.400 0.119 0.000 2.063 42 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 42 K C 2.179 178.827 176.600 0.080 0.000 1.048 42 K CA 1.618 58.034 56.287 0.214 0.000 0.928 42 K CB -0.129 32.509 32.500 0.230 0.000 0.713 42 K HN 0.298 nan 8.250 nan 0.000 0.442 43 A N 1.003 123.847 122.820 0.040 0.000 1.972 43 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 43 A C 2.051 179.620 177.584 -0.025 0.000 1.169 43 A CA 1.186 53.230 52.037 0.012 0.000 0.635 43 A CB -0.389 18.615 19.000 0.008 0.000 0.810 43 A HN 0.324 nan 8.150 nan 0.000 0.446 44 L N -0.654 120.536 121.223 -0.054 0.000 2.127 44 L HA -0.042 4.298 4.340 -0.000 0.000 0.203 44 L C 2.210 178.999 176.870 -0.135 0.000 1.080 44 L CA 0.456 55.245 54.840 -0.085 0.000 0.768 44 L CB -0.252 41.756 42.059 -0.086 0.000 0.924 44 L HN 0.276 nan 8.230 nan 0.000 0.444 45 I N -0.489 119.940 120.570 -0.236 0.000 2.480 45 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 45 I C 2.010 177.994 176.117 -0.221 0.000 1.124 45 I CA 1.009 62.084 61.300 -0.376 0.000 1.444 45 I CB -1.052 36.374 38.000 -0.957 0.000 1.098 45 I HN 0.207 nan 8.210 nan 0.000 0.428 46 D N 1.669 122.022 120.400 -0.078 0.000 2.149 46 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 46 D C -0.560 175.756 176.300 0.026 0.000 1.001 46 D CA 1.663 55.700 54.000 0.062 0.000 0.849 46 D CB -1.403 39.460 40.800 0.105 0.000 0.939 46 D HN 0.290 nan 8.370 nan 0.000 0.449 47 P HA -0.049 nan 4.420 nan 0.000 0.222 47 P C 1.629 178.943 177.300 0.023 0.000 1.153 47 P CA 0.936 64.039 63.100 0.004 0.000 0.798 47 P CB -0.023 31.660 31.700 -0.028 0.000 0.796 48 M N -1.189 118.406 119.600 -0.008 0.000 2.288 48 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 48 M C 2.610 178.938 176.300 0.047 0.000 1.072 48 M CA 1.168 56.483 55.300 0.026 0.000 1.132 48 M CB -0.458 32.122 32.600 -0.033 0.000 1.386 48 M HN -0.149 nan 8.290 nan 0.000 0.432 49 R N 0.418 120.924 120.500 0.009 0.000 2.066 49 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 49 R C 2.457 178.773 176.300 0.027 0.000 1.131 49 R CA 2.038 58.143 56.100 0.009 0.000 0.955 49 R CB -0.326 30.005 30.300 0.052 0.000 0.851 49 R HN 0.382 nan 8.270 nan 0.000 0.432 50 S N -0.033 115.701 115.700 0.057 0.000 2.359 50 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 50 S C 1.884 176.547 174.600 0.106 0.000 1.035 50 S CA 1.319 59.559 58.200 0.068 0.000 1.018 50 S CB -0.586 62.659 63.200 0.075 0.000 0.876 50 S HN 0.428 nan 8.310 nan 0.000 0.448 51 F N 2.488 122.421 119.950 -0.029 0.000 2.234 51 F HA 0.274 4.801 4.527 -0.000 0.000 0.299 51 F C 1.505 177.288 175.800 -0.028 0.000 1.087 51 F CA 0.830 58.815 58.000 -0.026 0.000 1.340 51 F CB -0.565 38.419 39.000 -0.026 0.000 1.031 51 F HN 0.281 nan 8.300 nan 0.000 0.500 52 S N 0.297 116.004 115.700 0.013 0.000 2.601 52 S HA 0.081 4.551 4.470 -0.000 0.000 0.271 52 S C 0.772 175.290 174.600 -0.137 0.000 1.305 52 S CA -0.208 57.935 58.200 -0.096 0.000 1.022 52 S CB 0.588 63.755 63.200 -0.055 0.000 0.940 52 S HN 0.440 nan 8.310 nan 0.000 0.525 53 D N 1.967 122.294 120.400 -0.121 0.000 2.339 53 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 53 D C 0.708 176.857 176.300 -0.251 0.000 1.050 53 D CA -0.093 53.848 54.000 -0.098 0.000 0.856 53 D CB -0.581 40.221 40.800 0.003 0.000 0.922 53 D HN 0.493 nan 8.370 nan 0.000 0.518 54 A N 0.375 122.886 122.820 -0.515 0.000 2.466 54 A HA 0.262 4.582 4.320 -0.000 0.000 0.238 54 A C 1.467 178.668 177.584 -0.639 0.000 1.074 54 A CA 0.116 51.452 52.037 -1.168 0.000 0.774 54 A CB 0.284 18.737 19.000 -0.913 0.000 1.015 54 A HN 0.135 nan 8.150 nan 0.000 0.498 55 T N 0.161 114.325 114.554 -0.650 0.000 2.812 55 T HA 0.144 4.493 4.350 -0.000 0.000 0.264 55 T C 0.168 174.804 174.700 -0.106 0.000 1.042 55 T CA 2.214 64.158 62.100 -0.261 0.000 1.140 55 T CB -0.449 68.353 68.868 -0.110 0.000 0.870 55 T HN 0.820 nan 8.240 nan 0.000 0.445 56 Y N -1.386 118.780 120.300 -0.222 0.000 2.689 56 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 56 Y C -1.916 173.904 175.900 -0.135 0.000 1.208 56 Y CA -2.296 55.706 58.100 -0.162 0.000 1.055 56 Y CB 0.940 39.285 38.460 -0.191 0.000 1.304 56 Y HN -0.125 nan 8.280 nan 0.000 0.455 57 I N 1.818 122.502 120.570 0.189 0.000 2.534 57 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 57 I C -1.081 175.200 176.117 0.273 0.000 1.077 57 I CA -0.695 60.687 61.300 0.137 0.000 1.051 57 I CB 2.612 40.620 38.000 0.014 0.000 1.234 57 I HN 0.755 nan 8.210 nan 0.000 0.425 58 T N 5.191 119.890 114.554 0.241 0.000 2.856 58 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 58 T C -0.509 174.301 174.700 0.182 0.000 1.008 58 T CA -0.499 61.741 62.100 0.233 0.000 0.997 58 T CB 2.254 71.239 68.868 0.195 0.000 0.992 58 T HN 0.182 nan 8.240 nan 0.000 0.454 59 V N 2.218 122.259 119.914 0.211 0.000 2.487 59 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 59 V C 0.473 176.641 176.094 0.123 0.000 1.028 59 V CA -0.644 61.730 62.300 0.123 0.000 0.860 59 V CB 1.821 33.694 31.823 0.083 0.000 0.991 59 V HN 1.042 nan 8.190 nan 0.000 0.427 60 G N 2.459 111.310 108.800 0.085 0.000 2.498 60 G HA2 0.665 4.625 3.960 -0.000 0.000 0.312 60 G HA3 0.665 4.625 3.960 -0.000 0.000 0.312 60 G C -1.044 173.889 174.900 0.054 0.000 1.230 60 G CA -0.553 44.591 45.100 0.074 0.000 0.968 60 G HN 0.724 nan 8.290 nan 0.000 0.481 61 D N -0.398 120.030 120.400 0.047 0.000 2.478 61 D HA 0.423 5.063 4.640 -0.000 0.000 0.274 61 D C 1.643 177.963 176.300 0.034 0.000 1.234 61 D CA 0.099 54.121 54.000 0.037 0.000 1.069 61 D CB 0.599 41.418 40.800 0.032 0.000 1.113 61 D HN 0.446 nan 8.370 nan 0.000 0.571 62 A N -0.603 122.234 122.820 0.029 0.000 2.076 62 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 62 A C 1.936 179.538 177.584 0.030 0.000 1.160 62 A CA 1.526 53.580 52.037 0.029 0.000 0.653 62 A CB -0.667 18.347 19.000 0.024 0.000 0.801 62 A HN 0.418 nan 8.150 nan 0.000 0.455 63 S N -2.005 113.712 115.700 0.028 0.000 2.557 63 S HA 0.402 4.872 4.470 -0.000 0.000 0.223 63 S C 1.237 175.855 174.600 0.030 0.000 0.969 63 S CA 0.626 58.842 58.200 0.027 0.000 0.927 63 S CB 0.313 63.525 63.200 0.021 0.000 0.806 63 S HN 1.566 nan 8.310 nan 0.000 0.489 64 G N 1.922 110.744 108.800 0.037 0.000 2.141 64 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 64 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 64 G C -0.076 174.846 174.900 0.037 0.000 0.982 64 G CA 0.015 45.140 45.100 0.042 0.000 0.662 64 G HN 0.540 nan 8.290 nan 0.000 0.527 65 Q N 0.712 120.531 119.800 0.032 0.000 2.288 65 Q HA 0.443 4.782 4.340 -0.000 0.000 0.258 65 Q C 0.722 176.745 176.000 0.039 0.000 0.957 65 Q CA -0.660 55.159 55.803 0.026 0.000 0.919 65 Q CB 0.395 29.145 28.738 0.020 0.000 1.185 65 Q HN 0.479 nan 8.270 nan 0.000 0.408 66 R N 4.225 124.747 120.500 0.037 0.000 2.449 66 R HA 0.037 4.377 4.340 -0.000 0.000 0.296 66 R C 0.500 176.841 176.300 0.068 0.000 1.047 66 R CA 0.153 56.292 56.100 0.065 0.000 1.018 66 R CB 0.452 30.787 30.300 0.059 0.000 0.962 66 R HN 0.740 nan 8.270 nan 0.000 0.428 67 L N 2.457 123.742 121.223 0.104 0.000 2.556 67 L HA 0.204 4.544 4.340 -0.000 0.000 0.226 67 L C -0.117 176.868 176.870 0.191 0.000 1.089 67 L CA 0.146 55.053 54.840 0.112 0.000 0.864 67 L CB 0.235 42.353 42.059 0.097 0.000 1.067 67 L HN 0.561 nan 8.230 nan 0.000 0.477 68 Y N -0.194 120.139 120.300 0.055 0.000 2.521 68 Y HA 0.527 5.078 4.550 0.000 0.000 0.332 68 Y C -1.246 174.726 175.900 0.119 0.000 1.121 68 Y CA -1.088 57.051 58.100 0.066 0.000 1.037 68 Y CB 1.198 39.681 38.460 0.038 0.000 1.330 68 Y HN -0.102 nan 8.280 nan 0.000 0.452 69 H N 4.058 122.826 119.070 -0.505 0.000 3.064 69 H HA 0.322 4.878 4.556 -0.000 0.000 0.352 69 H C 0.051 175.061 175.328 -0.530 0.000 1.260 69 H CA 0.136 55.999 56.048 -0.309 0.000 1.160 69 H CB 2.209 31.869 29.762 -0.171 0.000 1.879 69 H HN 0.689 nan 8.280 nan 0.000 0.544 70 V N 0.835 120.497 119.914 -0.419 0.000 2.626 70 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 70 V C 0.759 176.827 176.094 -0.044 0.000 1.067 70 V CA 1.519 63.692 62.300 -0.211 0.000 1.081 70 V CB -0.610 31.134 31.823 -0.131 0.000 0.686 70 V HN 0.500 nan 8.190 nan 0.000 0.468 71 N N 1.283 120.116 118.700 0.222 0.000 2.457 71 N HA 0.349 5.089 4.740 -0.000 0.000 0.250 71 N C -1.861 173.638 175.510 -0.019 0.000 0.982 71 N CA -2.556 50.541 53.050 0.078 0.000 0.941 71 N CB 1.674 40.189 38.487 0.048 0.000 1.120 71 N HN 0.044 nan 8.380 nan 0.000 0.505 72 P HA -0.112 nan 4.420 nan 0.000 0.217 72 P C 0.261 177.508 177.300 -0.087 0.000 1.148 72 P CA 1.109 64.157 63.100 -0.088 0.000 0.828 72 P CB 0.358 32.017 31.700 -0.069 0.000 0.783 73 D N -0.778 119.569 120.400 -0.090 0.000 2.264 73 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 73 D C 1.638 177.857 176.300 -0.135 0.000 0.966 73 D CA 0.853 54.796 54.000 -0.095 0.000 0.864 73 D CB -0.351 40.399 40.800 -0.083 0.000 0.933 73 D HN 0.251 nan 8.370 nan 0.000 0.499 74 E N 0.374 120.444 120.200 -0.218 0.000 2.347 74 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 74 E C 1.028 177.514 176.600 -0.190 0.000 1.008 74 E CA -0.039 56.171 56.400 -0.316 0.000 0.852 74 E CB 0.399 29.617 29.700 -0.803 0.000 0.783 74 E HN 0.410 nan 8.360 nan 0.000 0.505 75 I N 0.726 121.226 120.570 -0.116 0.000 2.648 75 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 75 I C 1.519 177.612 176.117 -0.040 0.000 1.153 75 I CA 0.904 62.173 61.300 -0.052 0.000 1.426 75 I CB 0.583 38.560 38.000 -0.039 0.000 1.381 75 I HN 0.209 nan 8.210 nan 0.000 0.571 76 G N 4.709 113.498 108.800 -0.018 0.000 2.199 76 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 76 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 76 G C 0.249 175.136 174.900 -0.022 0.000 0.982 76 G CA -0.270 44.821 45.100 -0.014 0.000 0.632 76 G HN 0.576 nan 8.290 nan 0.000 0.529 77 K N 0.565 120.942 120.400 -0.038 0.000 2.123 77 K HA 0.616 4.936 4.320 -0.000 0.000 0.248 77 K C 0.248 176.831 176.600 -0.028 0.000 0.969 77 K CA -0.116 56.146 56.287 -0.042 0.000 0.882 77 K CB 1.658 34.115 32.500 -0.072 0.000 1.080 77 K HN 0.137 nan 8.250 nan 0.000 0.441 78 S N 1.466 117.155 115.700 -0.020 0.000 2.565 78 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 78 S C 0.053 174.651 174.600 -0.003 0.000 1.326 78 S CA -0.584 57.614 58.200 -0.004 0.000 1.045 78 S CB 0.241 63.440 63.200 -0.001 0.000 0.918 78 S HN 0.413 nan 8.310 nan 0.000 0.505 79 M N 4.637 124.247 119.600 0.017 0.000 2.341 79 M HA 0.179 4.659 4.480 -0.000 0.000 0.336 79 M C 0.529 176.846 176.300 0.028 0.000 1.489 79 M CA -0.031 55.286 55.300 0.029 0.000 1.278 79 M CB 0.467 33.100 32.600 0.055 0.000 1.657 79 M HN 0.638 nan 8.290 nan 0.000 0.455 80 E N 1.920 122.130 120.200 0.017 0.000 2.465 80 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 80 E C 1.695 178.311 176.600 0.026 0.000 1.028 80 E CA 0.012 56.422 56.400 0.018 0.000 0.899 80 E CB 0.444 30.147 29.700 0.005 0.000 1.032 80 E HN 0.946 nan 8.360 nan 0.000 0.468 81 G N 1.039 109.861 108.800 0.037 0.000 2.448 81 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 81 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 81 G C 1.283 176.214 174.900 0.051 0.000 1.127 81 G CA 0.799 45.927 45.100 0.046 0.000 0.766 81 G HN 0.434 nan 8.290 nan 0.000 0.552 82 G N 0.483 109.314 108.800 0.053 0.000 2.176 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 82 G C 0.679 175.616 174.900 0.062 0.000 0.979 82 G CA 0.858 45.987 45.100 0.048 0.000 0.641 82 G HN 0.819 nan 8.290 nan 0.000 0.530 83 D N -0.219 120.238 120.400 0.095 0.000 2.501 83 D HA 0.414 5.054 4.640 -0.000 0.000 0.226 83 D C 1.194 177.627 176.300 0.222 0.000 1.198 83 D CA 0.529 54.611 54.000 0.137 0.000 0.830 83 D CB 0.019 40.915 40.800 0.160 0.000 1.014 83 D HN 0.159 nan 8.370 nan 0.000 0.496 84 S N -0.036 115.766 115.700 0.170 0.000 2.540 84 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 84 S C 0.954 175.658 174.600 0.174 0.000 1.008 84 S CA -0.294 58.026 58.200 0.199 0.000 0.939 84 S CB 0.534 63.811 63.200 0.128 0.000 0.865 84 S HN 0.067 nan 8.310 nan 0.000 0.499 85 D N 2.361 122.827 120.400 0.110 0.000 2.144 85 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 85 D C 1.889 178.229 176.300 0.067 0.000 0.984 85 D CA 1.019 55.060 54.000 0.068 0.000 0.834 85 D CB -0.028 40.790 40.800 0.030 0.000 0.955 85 D HN 0.202 nan 8.370 nan 0.000 0.465 86 E N 0.169 120.390 120.200 0.036 0.000 2.204 86 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 86 E C 1.938 178.644 176.600 0.176 0.000 0.989 86 E CA 0.719 57.119 56.400 0.000 0.000 0.824 86 E CB -0.194 29.328 29.700 -0.296 0.000 0.756 86 E HN 0.277 nan 8.360 nan 0.000 0.477 87 A N 0.755 123.782 122.820 0.345 0.000 1.878 87 A HA -0.000 4.320 4.320 -0.000 0.000 0.213 87 A C 2.331 179.994 177.584 0.132 0.000 1.192 87 A CA 0.559 52.755 52.037 0.264 0.000 0.619 87 A CB -0.554 18.568 19.000 0.204 0.000 0.837 87 A HN 0.159 nan 8.150 nan 0.000 0.446 88 L N -0.609 120.683 121.223 0.114 0.000 2.093 88 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 88 L C 2.278 179.182 176.870 0.057 0.000 1.085 88 L CA 1.104 55.988 54.840 0.073 0.000 0.755 88 L CB -0.318 41.781 42.059 0.067 0.000 0.904 88 L HN 0.382 nan 8.230 nan 0.000 0.435 89 I N -1.068 119.536 120.570 0.056 0.000 2.810 89 I HA -0.063 4.107 4.170 -0.000 0.000 0.262 89 I C 1.329 177.468 176.117 0.037 0.000 1.131 89 I CA 0.544 61.867 61.300 0.039 0.000 1.453 89 I CB -0.011 38.007 38.000 0.029 0.000 1.161 89 I HN 0.209 nan 8.210 nan 0.000 0.444 90 N N 1.097 119.824 118.700 0.044 0.000 2.230 90 N HA 0.231 4.970 4.740 -0.000 0.000 0.202 90 N C 0.779 176.322 175.510 0.055 0.000 1.119 90 N CA 0.677 53.751 53.050 0.039 0.000 0.851 90 N CB 0.993 39.493 38.487 0.022 0.000 0.990 90 N HN 0.213 nan 8.380 nan 0.000 0.497 91 A N 0.455 123.318 122.820 0.070 0.000 2.832 91 A HA -0.225 4.095 4.320 -0.000 0.000 0.280 91 A C 0.088 177.728 177.584 0.093 0.000 1.464 91 A CA 1.054 53.134 52.037 0.072 0.000 0.804 91 A CB -1.623 17.405 19.000 0.047 0.000 1.020 91 A HN 0.074 nan 8.150 nan 0.000 0.563 92 K N 0.344 120.832 120.400 0.147 0.000 2.098 92 K HA 0.643 4.963 4.320 -0.000 0.000 0.261 92 K C 0.044 176.812 176.600 0.281 0.000 0.987 92 K CA -0.172 56.237 56.287 0.203 0.000 0.916 92 K CB 1.364 33.988 32.500 0.207 0.000 1.039 92 K HN 0.338 nan 8.250 nan 0.000 0.455 93 S N 1.647 117.477 115.700 0.216 0.000 2.473 93 S HA 0.687 5.157 4.470 -0.000 0.000 0.307 93 S C -1.078 173.615 174.600 0.155 0.000 1.094 93 S CA -0.773 57.460 58.200 0.055 0.000 1.070 93 S CB 0.525 63.728 63.200 0.005 0.000 1.019 93 S HN 0.556 nan 8.310 nan 0.000 0.480 94 Y N -1.128 119.183 120.300 0.019 0.000 2.750 94 Y HA 0.701 5.251 4.550 -0.000 0.000 0.335 94 Y C -1.499 174.413 175.900 0.020 0.000 1.252 94 Y CA -1.481 56.631 58.100 0.020 0.000 1.064 94 Y CB 0.281 38.756 38.460 0.026 0.000 1.321 94 Y HN 0.266 nan 8.280 nan 0.000 0.451 95 V N 1.961 121.987 119.914 0.187 0.000 2.427 95 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 95 V C -0.181 176.055 176.094 0.237 0.000 1.034 95 V CA -0.143 62.227 62.300 0.116 0.000 0.893 95 V CB 1.123 32.986 31.823 0.067 0.000 0.982 95 V HN 0.845 nan 8.190 nan 0.000 0.452 96 S N 3.435 119.254 115.700 0.197 0.000 2.599 96 S HA 0.804 5.273 4.470 -0.000 0.000 0.294 96 S C -1.343 173.347 174.600 0.150 0.000 1.094 96 S CA -0.548 57.782 58.200 0.218 0.000 0.931 96 S CB 2.052 65.428 63.200 0.293 0.000 1.093 96 S HN 0.685 nan 8.310 nan 0.000 0.488 97 V N 3.720 123.716 119.914 0.136 0.000 2.588 97 V HA 0.849 4.969 4.120 -0.000 0.000 0.304 97 V C -0.805 175.359 176.094 0.117 0.000 1.042 97 V CA -0.400 61.975 62.300 0.125 0.000 0.877 97 V CB 1.589 33.481 31.823 0.115 0.000 0.996 97 V HN 1.015 nan 8.190 nan 0.000 0.425 98 R N 4.024 124.598 120.500 0.122 0.000 2.664 98 R HA 0.389 4.729 4.340 -0.000 0.000 0.266 98 R C -1.521 174.841 176.300 0.102 0.000 1.046 98 R CA -0.869 55.294 56.100 0.104 0.000 0.885 98 R CB 1.914 32.276 30.300 0.103 0.000 1.254 98 R HN 0.727 nan 8.270 nan 0.000 0.465 99 K N 1.706 122.152 120.400 0.078 0.000 2.257 99 K HA 0.322 4.642 4.320 -0.000 0.000 0.270 99 K C -0.224 176.404 176.600 0.047 0.000 1.098 99 K CA -0.227 56.099 56.287 0.065 0.000 0.943 99 K CB 0.832 33.364 32.500 0.053 0.000 1.316 99 K HN 0.700 nan 8.250 nan 0.000 0.447 100 G N 0.582 109.406 108.800 0.042 0.000 2.531 100 G HA2 0.003 3.963 3.960 -0.000 0.000 0.281 100 G HA3 0.003 3.963 3.960 -0.000 0.000 0.281 100 G C 0.878 175.771 174.900 -0.011 0.000 1.382 100 G CA -0.129 44.977 45.100 0.009 0.000 1.045 100 G HN 0.602 nan 8.290 nan 0.000 0.533 101 S N -0.986 114.694 115.700 -0.033 0.000 2.402 101 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 101 S C 2.001 176.583 174.600 -0.031 0.000 1.030 101 S CA 1.341 59.520 58.200 -0.036 0.000 1.003 101 S CB -0.389 62.776 63.200 -0.059 0.000 0.813 101 S HN 0.342 nan 8.310 nan 0.000 0.477 102 L N 1.448 122.635 121.223 -0.060 0.000 2.591 102 L HA 0.381 4.721 4.340 -0.000 0.000 0.228 102 L C 1.270 178.152 176.870 0.020 0.000 1.133 102 L CA 0.134 54.947 54.840 -0.045 0.000 0.880 102 L CB -1.009 40.956 42.059 -0.155 0.000 1.033 102 L HN 0.668 nan 8.230 nan 0.000 0.450 103 G N -0.353 108.464 108.800 0.028 0.000 2.619 103 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 103 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 103 G C -0.391 174.558 174.900 0.083 0.000 1.256 103 G CA -0.437 44.695 45.100 0.053 0.000 0.826 103 G HN -0.010 nan 8.290 nan 0.000 0.619 104 S N -0.124 115.623 115.700 0.079 0.000 2.575 104 S HA 0.516 4.986 4.470 -0.000 0.000 0.295 104 S C 0.757 175.429 174.600 0.119 0.000 1.267 104 S CA 1.124 59.380 58.200 0.094 0.000 1.074 104 S CB -0.498 62.753 63.200 0.084 0.000 0.829 104 S HN 2.211 nan 8.310 nan 0.000 0.497 105 S N 5.053 120.841 115.700 0.147 0.000 2.556 105 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 105 S C -0.901 173.790 174.600 0.152 0.000 1.135 105 S CA -1.123 57.177 58.200 0.167 0.000 0.858 105 S CB 0.818 64.187 63.200 0.282 0.000 1.114 105 S HN 0.625 nan 8.310 nan 0.000 0.468 106 L N 1.595 122.893 121.223 0.126 0.000 2.350 106 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 106 L C -0.141 176.784 176.870 0.091 0.000 1.099 106 L CA -0.576 54.330 54.840 0.109 0.000 0.808 106 L CB 1.001 43.109 42.059 0.081 0.000 1.149 106 L HN 0.691 nan 8.230 nan 0.000 0.442 107 R N 1.320 121.868 120.500 0.080 0.000 2.621 107 R HA 0.564 4.904 4.340 -0.000 0.000 0.292 107 R C -0.259 176.036 176.300 -0.009 0.000 0.969 107 R CA -0.530 55.592 56.100 0.038 0.000 0.887 107 R CB 1.844 32.195 30.300 0.086 0.000 1.180 107 R HN 0.674 nan 8.270 nan 0.000 0.450 108 G N 2.213 110.985 108.800 -0.048 0.000 2.335 108 G HA2 0.466 4.426 3.960 -0.000 0.000 0.316 108 G HA3 0.466 4.426 3.960 -0.000 0.000 0.316 108 G C -0.780 174.019 174.900 -0.169 0.000 1.129 108 G CA -0.559 44.480 45.100 -0.102 0.000 0.899 108 G HN 0.274 nan 8.290 nan 0.000 0.448 109 K N 1.064 121.256 120.400 -0.346 0.000 2.316 109 K HA 0.700 5.020 4.320 -0.000 0.000 0.251 109 K C -1.049 175.327 176.600 -0.375 0.000 0.934 109 K CA -0.785 55.263 56.287 -0.398 0.000 0.802 109 K CB 2.397 34.502 32.500 -0.658 0.000 1.171 109 K HN 0.459 nan 8.250 nan 0.000 0.426 110 S N 2.080 117.664 115.700 -0.193 0.000 2.533 110 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 110 S C -2.882 171.691 174.600 -0.045 0.000 1.143 110 S CA -1.288 56.848 58.200 -0.107 0.000 0.891 110 S CB 1.681 64.838 63.200 -0.073 0.000 1.105 110 S HN 0.343 nan 8.310 nan 0.000 0.468 111 P HA 0.413 nan 4.420 nan 0.000 0.276 111 P C -0.914 176.389 177.300 0.005 0.000 1.244 111 P CA -0.456 62.652 63.100 0.014 0.000 0.801 111 P CB 0.578 32.298 31.700 0.035 0.000 1.006 112 I N 1.845 122.420 120.570 0.008 0.000 2.336 112 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 112 I C 0.617 176.740 176.117 0.009 0.000 0.991 112 I CA -0.337 60.966 61.300 0.004 0.000 1.227 112 I CB 1.048 39.050 38.000 0.003 0.000 1.366 112 I HN 0.245 nan 8.210 nan 0.000 0.466 113 Q N 4.179 123.983 119.800 0.007 0.000 2.394 113 Q HA 0.311 4.651 4.340 -0.000 0.000 0.273 113 Q C -1.188 174.815 176.000 0.006 0.000 1.089 113 Q CA -1.017 54.791 55.803 0.009 0.000 0.812 113 Q CB 2.692 31.436 28.738 0.010 0.000 1.353 113 Q HN 0.651 nan 8.270 nan 0.000 0.438 114 D N 0.207 120.611 120.400 0.007 0.000 2.478 114 D HA 0.273 4.913 4.640 -0.000 0.000 0.269 114 D C 0.603 176.906 176.300 0.004 0.000 1.232 114 D CA -0.333 53.670 54.000 0.005 0.000 1.059 114 D CB 0.372 41.175 40.800 0.006 0.000 1.104 114 D HN 0.509 nan 8.370 nan 0.000 0.566 115 A N -0.883 121.939 122.820 0.003 0.000 2.076 115 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 115 A C 1.934 179.521 177.584 0.004 0.000 1.160 115 A CA 2.252 54.291 52.037 0.003 0.000 0.653 115 A CB -1.340 17.662 19.000 0.002 0.000 0.801 115 A HN 0.731 nan 8.150 nan 0.000 0.455 116 T N -5.246 109.311 114.554 0.005 0.000 3.081 116 T HA 0.402 4.752 4.350 -0.000 0.000 0.255 116 T C 1.421 176.125 174.700 0.008 0.000 1.113 116 T CA 1.109 63.213 62.100 0.006 0.000 1.082 116 T CB 0.233 69.105 68.868 0.006 0.000 0.939 116 T HN 1.618 nan 8.240 nan 0.000 0.506 117 G N 1.434 110.239 108.800 0.008 0.000 2.195 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 117 G C -0.007 174.900 174.900 0.013 0.000 0.990 117 G CA 0.052 45.158 45.100 0.010 0.000 0.639 117 G HN 0.845 nan 8.290 nan 0.000 0.514 118 K N 1.293 121.700 120.400 0.012 0.000 2.412 118 K HA 0.428 4.748 4.320 -0.000 0.000 0.281 118 K C 0.612 177.221 176.600 0.016 0.000 1.027 118 K CA -0.360 55.935 56.287 0.014 0.000 0.989 118 K CB 0.596 33.103 32.500 0.012 0.000 0.935 118 K HN 0.043 nan 8.250 nan 0.000 0.475 119 V N 7.264 127.190 119.914 0.020 0.000 2.521 119 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 119 V C 1.100 177.207 176.094 0.021 0.000 1.034 119 V CA 0.217 62.531 62.300 0.023 0.000 1.045 119 V CB 0.410 32.252 31.823 0.031 0.000 0.974 119 V HN 0.811 nan 8.190 nan 0.000 0.480 120 I N 1.787 122.368 120.570 0.019 0.000 4.154 120 I HA 0.743 4.913 4.170 -0.000 0.000 0.334 120 I C 0.651 176.780 176.117 0.021 0.000 1.371 120 I CA 0.211 61.522 61.300 0.018 0.000 1.110 120 I CB 0.517 38.526 38.000 0.014 0.000 1.085 120 I HN 0.661 nan 8.210 nan 0.000 0.398 121 G N 1.455 110.270 108.800 0.024 0.000 2.325 121 G HA2 0.491 4.451 3.960 -0.000 0.000 0.295 121 G HA3 0.491 4.451 3.960 -0.000 0.000 0.295 121 G C -2.107 172.810 174.900 0.029 0.000 1.274 121 G CA -0.351 44.766 45.100 0.028 0.000 0.857 121 G HN 0.176 nan 8.290 nan 0.000 0.499 122 I N -0.773 119.815 120.570 0.030 0.000 2.841 122 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 122 I C -1.421 174.707 176.117 0.019 0.000 1.304 122 I CA -0.997 60.317 61.300 0.024 0.000 1.019 122 I CB 2.190 40.214 38.000 0.039 0.000 1.282 122 I HN 0.478 nan 8.210 nan 0.000 0.432 123 V N 5.004 124.916 119.914 -0.004 0.000 2.540 123 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 123 V C -0.377 175.707 176.094 -0.016 0.000 1.035 123 V CA -0.461 61.835 62.300 -0.006 0.000 0.873 123 V CB 1.783 33.588 31.823 -0.030 0.000 0.992 123 V HN 0.697 nan 8.190 nan 0.000 0.428 124 S N 3.842 119.554 115.700 0.021 0.000 2.605 124 S HA 0.688 5.158 4.470 -0.000 0.000 0.308 124 S C -1.034 173.569 174.600 0.004 0.000 1.113 124 S CA -0.438 57.777 58.200 0.025 0.000 1.049 124 S CB 1.417 64.686 63.200 0.114 0.000 1.001 124 S HN 0.465 nan 8.310 nan 0.000 0.480 125 V N 4.806 124.671 119.914 -0.082 0.000 2.347 125 V HA 0.737 4.857 4.120 -0.000 0.000 0.280 125 V C 0.836 176.736 176.094 -0.323 0.000 1.021 125 V CA -0.288 61.899 62.300 -0.188 0.000 0.847 125 V CB 1.182 32.942 31.823 -0.106 0.000 0.990 125 V HN 0.947 nan 8.190 nan 0.000 0.444 126 G N 3.497 111.785 108.800 -0.855 0.000 2.448 126 G HA2 0.658 4.618 3.960 -0.000 0.000 0.324 126 G HA3 0.658 4.618 3.960 -0.000 0.000 0.324 126 G C -1.826 172.558 174.900 -0.860 0.000 1.203 126 G CA -0.416 44.062 45.100 -1.037 0.000 0.954 126 G HN 0.465 nan 8.290 nan 0.000 0.480 127 Y N 0.291 120.370 120.300 -0.368 0.000 2.326 127 Y HA 0.422 4.971 4.550 -0.000 0.000 0.331 127 Y C 0.779 176.623 175.900 -0.093 0.000 0.962 127 Y CA -0.730 57.246 58.100 -0.207 0.000 1.167 127 Y CB 2.365 40.727 38.460 -0.163 0.000 1.148 127 Y HN 0.506 nan 8.280 nan 0.000 0.463 128 T N 4.077 118.674 114.554 0.072 0.000 2.870 128 T HA 0.209 4.559 4.350 -0.000 0.000 0.300 128 T C 1.471 176.193 174.700 0.037 0.000 0.989 128 T CA -0.004 62.154 62.100 0.096 0.000 1.139 128 T CB 0.265 69.194 68.868 0.101 0.000 0.920 128 T HN 0.694 nan 8.240 nan 0.000 0.537 129 I N 3.658 124.242 120.570 0.024 0.000 2.286 129 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 129 I C 2.416 178.517 176.117 -0.028 0.000 1.115 129 I CA 1.688 62.956 61.300 -0.053 0.000 1.392 129 I CB -0.231 37.771 38.000 0.003 0.000 1.065 129 I HN 0.818 nan 8.210 nan 0.000 0.418 130 E N 0.901 121.115 120.200 0.024 0.000 2.347 130 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 130 E C 1.696 178.297 176.600 0.002 0.000 1.008 130 E CA 0.759 57.185 56.400 0.044 0.000 0.852 130 E CB -0.245 29.484 29.700 0.049 0.000 0.783 130 E HN 0.557 nan 8.360 nan 0.000 0.505 131 Q N 0.597 120.379 119.800 -0.029 0.000 2.320 131 Q HA 0.236 4.576 4.340 -0.000 0.000 0.201 131 Q C -0.090 175.836 176.000 -0.124 0.000 0.910 131 Q CA -0.211 55.560 55.803 -0.054 0.000 0.946 131 Q CB 0.332 29.056 28.738 -0.024 0.000 1.062 131 Q HN 0.328 nan 8.270 nan 0.000 0.503 132 L N 1.803 122.896 121.223 -0.217 0.000 2.426 132 L HA 0.066 4.406 4.340 -0.000 0.000 0.271 132 L C 0.528 177.074 176.870 -0.540 0.000 1.169 132 L CA -0.108 54.525 54.840 -0.345 0.000 0.836 132 L CB 0.517 42.312 42.059 -0.440 0.000 1.112 132 L HN 0.058 nan 8.230 nan 0.000 0.465 133 E N 3.322 123.283 120.200 -0.400 0.000 1.996 133 E HA 0.144 4.494 4.350 -0.000 0.000 0.280 133 E C -0.251 176.035 176.600 -0.525 0.000 1.092 133 E CA -0.275 55.900 56.400 -0.376 0.000 0.862 133 E CB 0.248 29.807 29.700 -0.236 0.000 1.066 133 E HN 0.318 nan 8.360 nan 0.000 0.396 134 H N 2.107 121.047 119.070 -0.216 0.000 2.757 134 H HA 0.120 4.676 4.556 -0.000 0.000 0.370 134 H C 0.742 175.855 175.328 -0.358 0.000 1.172 134 H CA 0.447 56.359 56.048 -0.226 0.000 1.426 134 H CB 0.802 30.527 29.762 -0.061 0.000 1.438 134 H HN 0.452 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.166 119.070 0.160 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.101 56.048 0.088 0.000 1.023 135 H CB 0.000 29.802 29.762 0.067 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496