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 3oas_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.682 122.100 120.400 0.030 0.000 2.394 2 K HA 0.522 4.842 4.320 0.000 0.000 0.260 2 K C -0.638 175.982 176.600 0.034 0.000 0.967 2 K CA -0.469 55.834 56.287 0.027 0.000 0.855 2 K CB 1.661 34.167 32.500 0.011 0.000 1.101 2 K HN 0.629 nan 8.250 nan 0.000 0.433 3 T N -0.048 114.536 114.554 0.050 0.000 2.849 3 T HA 0.238 4.588 4.350 0.000 0.000 0.284 3 T C 0.338 174.964 174.700 -0.122 0.000 1.004 3 T CA -0.742 61.398 62.100 0.067 0.000 1.021 3 T CB 0.601 69.622 68.868 0.255 0.000 1.013 3 T HN 0.366 nan 8.240 nan 0.000 0.527 4 F N 0.537 120.215 119.950 -0.452 0.000 2.456 4 F HA 0.413 4.940 4.527 0.000 0.000 0.306 4 F C 0.914 175.860 175.800 -1.425 0.000 1.278 4 F CA 0.528 58.113 58.000 -0.692 0.000 1.264 4 F CB 0.686 39.414 39.000 -0.453 0.000 1.253 4 F HN 0.757 nan 8.300 nan 0.000 0.554 5 T N 2.184 115.701 114.554 -1.728 0.000 4.412 5 T HA 0.406 4.756 4.350 0.000 0.000 0.341 5 T C -1.201 173.048 174.700 -0.751 0.000 0.789 5 T CA -0.332 61.184 62.100 -0.972 0.000 0.944 5 T CB -0.448 68.160 68.868 -0.434 0.000 1.145 5 T HN 0.959 nan 8.240 nan 0.000 0.464 6 A N 5.969 128.620 122.820 -0.283 0.000 2.594 6 A HA 0.381 4.701 4.320 0.000 0.000 0.291 6 A C 0.896 178.433 177.584 -0.080 0.000 1.374 6 A CA 0.138 52.113 52.037 -0.103 0.000 1.025 6 A CB -0.216 18.852 19.000 0.114 0.000 1.072 6 A HN 0.662 nan 8.150 nan 0.000 0.555 7 K N 3.620 123.935 120.400 -0.142 0.000 2.494 7 K HA 0.044 4.364 4.320 0.000 0.000 0.273 7 K C -1.566 175.025 176.600 -0.015 0.000 0.970 7 K CA -1.500 54.742 56.287 -0.074 0.000 0.963 7 K CB 0.251 32.703 32.500 -0.080 0.000 0.913 7 K HN 0.423 nan 8.250 nan 0.000 0.502 8 P HA -0.101 nan 4.420 nan 0.000 0.217 8 P C 1.087 178.401 177.300 0.024 0.000 1.154 8 P CA 1.131 64.242 63.100 0.017 0.000 0.841 8 P CB 0.337 32.049 31.700 0.019 0.000 0.790 9 E N -0.029 120.182 120.200 0.018 0.000 2.107 9 E HA -0.046 4.304 4.350 0.000 0.000 0.191 9 E C 0.007 176.626 176.600 0.032 0.000 0.982 9 E CA 0.850 57.266 56.400 0.026 0.000 0.809 9 E CB -0.120 29.591 29.700 0.019 0.000 0.756 9 E HN 0.081 nan 8.360 nan 0.000 0.459 10 T N 2.568 117.135 114.554 0.023 0.000 3.016 10 T HA 0.317 4.667 4.350 0.000 0.000 0.335 10 T C -0.217 174.510 174.700 0.045 0.000 1.176 10 T CA -0.395 61.725 62.100 0.033 0.000 0.987 10 T CB 0.757 69.640 68.868 0.025 0.000 1.073 10 T HN 0.122 nan 8.240 nan 0.000 0.547 11 V N 0.769 120.717 119.914 0.057 0.000 3.119 11 V HA 0.728 4.848 4.120 0.000 0.000 0.309 11 V C -0.151 175.986 176.094 0.072 0.000 1.304 11 V CA -1.010 61.327 62.300 0.061 0.000 1.057 11 V CB 2.014 33.864 31.823 0.046 0.000 1.150 11 V HN 0.285 nan 8.190 nan 0.000 0.474 12 K N -0.629 119.811 120.400 0.067 0.000 2.831 12 K HA 0.468 4.788 4.320 0.000 0.000 0.251 12 K C -0.318 176.340 176.600 0.098 0.000 1.221 12 K CA -0.104 56.231 56.287 0.081 0.000 0.976 12 K CB -0.318 32.227 32.500 0.076 0.000 1.745 12 K HN 0.731 nan 8.250 nan 0.000 0.414 13 R N 2.322 122.863 120.500 0.069 0.000 2.080 13 R HA -0.087 4.253 4.340 0.000 0.000 0.362 13 R C -0.941 175.440 176.300 0.136 0.000 1.156 13 R CA 0.426 56.557 56.100 0.051 0.000 0.964 13 R CB -1.244 29.064 30.300 0.013 0.000 2.865 13 R HN 0.504 nan 8.270 nan 0.000 0.490 14 D N 0.556 121.021 120.400 0.108 0.000 2.564 14 D HA 0.442 5.082 4.640 0.000 0.000 0.273 14 D C -0.051 176.206 176.300 -0.073 0.000 1.192 14 D CA -0.204 53.845 54.000 0.080 0.000 1.080 14 D CB 0.716 41.509 40.800 -0.011 0.000 1.160 14 D HN 0.198 nan 8.370 nan 0.000 0.607 15 W N -0.110 121.041 121.300 -0.249 0.000 2.785 15 W HA 0.414 5.074 4.660 0.000 0.000 0.333 15 W C -0.879 175.351 176.519 -0.482 0.000 1.062 15 W CA -0.458 56.781 57.345 -0.177 0.000 1.233 15 W CB 1.015 30.425 29.460 -0.083 0.000 1.413 15 W HN 0.227 nan 8.180 nan 0.000 0.489 16 Y N 0.712 121.139 120.300 0.212 0.000 2.615 16 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 16 Y C -0.516 175.417 175.900 0.055 0.000 1.089 16 Y CA -1.477 56.682 58.100 0.098 0.000 1.049 16 Y CB 1.567 40.041 38.460 0.024 0.000 1.296 16 Y HN -0.029 nan 8.280 nan 0.000 0.470 17 V N 2.040 122.060 119.914 0.176 0.000 2.604 17 V HA 0.707 4.827 4.120 0.000 0.000 0.305 17 V C -1.289 174.841 176.094 0.060 0.000 1.043 17 V CA -0.847 61.478 62.300 0.042 0.000 0.888 17 V CB 2.023 33.809 31.823 -0.062 0.000 0.995 17 V HN 0.534 nan 8.190 nan 0.000 0.429 18 V N 3.601 123.538 119.914 0.039 0.000 2.567 18 V HA 0.488 4.608 4.120 0.000 0.000 0.298 18 V C -0.938 175.175 176.094 0.032 0.000 1.047 18 V CA -0.457 61.860 62.300 0.027 0.000 0.880 18 V CB 1.889 33.715 31.823 0.005 0.000 1.009 18 V HN 1.011 nan 8.190 nan 0.000 0.429 19 D N 5.796 126.214 120.400 0.030 0.000 2.338 19 D HA 0.546 5.186 4.640 0.000 0.000 0.255 19 D C 0.589 176.908 176.300 0.031 0.000 1.237 19 D CA 0.603 54.625 54.000 0.035 0.000 0.883 19 D CB 1.471 42.291 40.800 0.032 0.000 1.087 19 D HN 0.867 nan 8.370 nan 0.000 0.485 20 A N 3.492 126.334 122.820 0.038 0.000 3.282 20 A HA 0.222 4.543 4.320 0.000 0.000 0.287 20 A C 1.207 178.817 177.584 0.042 0.000 1.366 20 A CA -0.439 51.620 52.037 0.036 0.000 1.069 20 A CB -0.010 19.013 19.000 0.039 0.000 1.109 20 A HN 0.616 nan 8.150 nan 0.000 0.638 21 T N -0.578 113.999 114.554 0.037 0.000 2.815 21 T HA 0.040 4.390 4.350 0.000 0.000 0.244 21 T C 2.089 176.812 174.700 0.039 0.000 1.040 21 T CA 1.332 63.456 62.100 0.040 0.000 1.176 21 T CB -0.371 68.517 68.868 0.035 0.000 0.880 21 T HN 0.506 nan 8.240 nan 0.000 0.414 22 G N 2.252 111.069 108.800 0.029 0.000 2.448 22 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 22 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 22 G C 0.514 175.427 174.900 0.021 0.000 1.135 22 G CA 0.041 45.155 45.100 0.024 0.000 0.784 22 G HN 0.262 nan 8.290 nan 0.000 0.543 23 K N 1.063 121.475 120.400 0.020 0.000 2.600 23 K HA -0.033 4.287 4.320 0.000 0.000 0.280 23 K C 1.164 177.777 176.600 0.021 0.000 0.971 23 K CA 0.506 56.802 56.287 0.016 0.000 1.053 23 K CB 0.184 32.694 32.500 0.016 0.000 0.856 23 K HN 0.056 nan 8.250 nan 0.000 0.495 24 T N 2.270 116.830 114.554 0.009 0.000 3.113 24 T HA -0.001 4.349 4.350 0.000 0.000 0.256 24 T C 0.575 175.279 174.700 0.007 0.000 1.131 24 T CA -0.232 61.869 62.100 0.003 0.000 1.074 24 T CB -0.343 68.519 68.868 -0.010 0.000 0.944 24 T HN 0.608 nan 8.240 nan 0.000 0.516 25 L N -0.215 121.021 121.223 0.023 0.000 0.595 25 L HA -0.210 4.130 4.340 0.000 0.000 0.356 25 L C 0.715 177.596 176.870 0.018 0.000 1.004 25 L CA 1.351 56.215 54.840 0.040 0.000 1.223 25 L CB -1.572 40.537 42.059 0.084 0.000 0.049 25 L HN 0.653 nan 8.230 nan 0.000 0.097 26 G N 3.868 112.683 108.800 0.025 0.000 2.746 26 G HA2 -0.410 3.550 3.960 0.000 0.000 0.236 26 G HA3 -0.410 3.550 3.960 0.000 0.000 0.236 26 G C 1.092 175.989 174.900 -0.005 0.000 1.172 26 G CA 0.809 45.915 45.100 0.010 0.000 0.736 26 G HN 0.983 nan 8.290 nan 0.000 0.519 27 R N -0.186 120.308 120.500 -0.009 0.000 2.236 27 R HA 0.281 4.621 4.340 0.000 0.000 0.208 27 R C 2.478 178.768 176.300 -0.017 0.000 1.036 27 R CA 1.200 57.291 56.100 -0.016 0.000 1.001 27 R CB -0.188 30.102 30.300 -0.017 0.000 0.896 27 R HN 0.531 nan 8.270 nan 0.000 0.464 28 L N 0.245 121.462 121.223 -0.010 0.000 2.116 28 L HA 0.158 4.498 4.340 0.000 0.000 0.200 28 L C 2.235 179.091 176.870 -0.025 0.000 1.084 28 L CA 1.531 56.361 54.840 -0.016 0.000 0.766 28 L CB -0.682 41.377 42.059 0.000 0.000 0.930 28 L HN 0.031 nan 8.230 nan 0.000 0.453 29 A N -1.388 121.424 122.820 -0.012 0.000 1.986 29 A HA -0.284 4.036 4.320 0.000 0.000 0.220 29 A C 2.382 179.947 177.584 -0.033 0.000 1.171 29 A CA 2.411 54.435 52.037 -0.022 0.000 0.640 29 A CB -1.378 17.623 19.000 0.003 0.000 0.811 29 A HN 0.578 nan 8.150 nan 0.000 0.451 30 T N -1.089 113.450 114.554 -0.026 0.000 2.674 30 T HA -0.188 4.162 4.350 0.000 0.000 0.265 30 T C 1.865 176.540 174.700 -0.041 0.000 1.039 30 T CA 2.005 64.088 62.100 -0.029 0.000 1.150 30 T CB -0.243 68.610 68.868 -0.025 0.000 0.864 30 T HN 0.516 nan 8.240 nan 0.000 0.427 31 E N 0.052 120.224 120.200 -0.048 0.000 2.347 31 E HA 0.100 4.450 4.350 0.000 0.000 0.196 31 E C 1.984 178.535 176.600 -0.081 0.000 1.008 31 E CA 0.493 56.855 56.400 -0.064 0.000 0.852 31 E CB -0.340 29.318 29.700 -0.070 0.000 0.783 31 E HN 0.584 nan 8.360 nan 0.000 0.505 32 L N -0.721 120.455 121.223 -0.078 0.000 2.071 32 L HA 0.050 4.390 4.340 0.000 0.000 0.201 32 L C 2.453 179.266 176.870 -0.096 0.000 1.076 32 L CA 0.845 55.627 54.840 -0.097 0.000 0.755 32 L CB -0.780 41.220 42.059 -0.099 0.000 0.915 32 L HN 0.149 nan 8.230 nan 0.000 0.445 33 A N 0.219 122.987 122.820 -0.086 0.000 1.940 33 A HA -0.283 4.037 4.320 0.000 0.000 0.221 33 A C 2.397 179.945 177.584 -0.060 0.000 1.190 33 A CA 1.892 53.882 52.037 -0.078 0.000 0.647 33 A CB -0.657 18.312 19.000 -0.053 0.000 0.821 33 A HN 0.308 nan 8.150 nan 0.000 0.457 34 R N -0.899 119.575 120.500 -0.043 0.000 2.094 34 R HA -0.136 4.204 4.340 0.000 0.000 0.239 34 R C 2.359 178.675 176.300 0.026 0.000 1.137 34 R CA 1.946 58.037 56.100 -0.016 0.000 0.943 34 R CB -0.399 29.893 30.300 -0.014 0.000 0.850 34 R HN 0.603 nan 8.270 nan 0.000 0.433 35 R N -0.104 120.413 120.500 0.029 0.000 2.127 35 R HA 0.075 4.415 4.340 0.000 0.000 0.217 35 R C 2.157 178.459 176.300 0.002 0.000 1.074 35 R CA 0.191 56.369 56.100 0.130 0.000 0.991 35 R CB -0.090 30.190 30.300 -0.034 0.000 0.895 35 R HN 0.061 nan 8.270 nan 0.000 0.450 36 L N 0.868 122.042 121.223 -0.081 0.000 2.191 36 L HA -0.133 4.207 4.340 0.000 0.000 0.212 36 L C 2.141 178.929 176.870 -0.137 0.000 1.103 36 L CA 1.666 56.421 54.840 -0.142 0.000 0.769 36 L CB -0.671 41.280 42.059 -0.180 0.000 0.908 36 L HN 0.148 nan 8.230 nan 0.000 0.438 37 R N -0.597 119.841 120.500 -0.104 0.000 2.280 37 R HA 0.086 4.426 4.340 0.000 0.000 0.195 37 R C 1.031 177.247 176.300 -0.140 0.000 0.935 37 R CA 0.695 56.731 56.100 -0.107 0.000 1.033 37 R CB 0.166 30.418 30.300 -0.081 0.000 0.964 37 R HN 0.358 nan 8.270 nan 0.000 0.489 38 G N 1.938 110.636 108.800 -0.170 0.000 2.225 38 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 38 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 38 G C 0.247 174.949 174.900 -0.330 0.000 1.060 38 G CA 0.564 45.456 45.100 -0.346 0.000 0.833 38 G HN 0.256 nan 8.290 nan 0.000 0.498 39 K N 0.687 120.987 120.400 -0.167 0.000 2.836 39 K HA 0.250 4.570 4.320 0.000 0.000 0.236 39 K C 1.235 177.820 176.600 -0.025 0.000 1.015 39 K CA 0.604 56.838 56.287 -0.088 0.000 1.194 39 K CB -0.520 31.958 32.500 -0.038 0.000 1.002 39 K HN 0.891 nan 8.250 nan 0.000 0.479 40 H N -3.016 116.024 119.070 -0.050 0.000 3.007 40 H HA 0.416 4.972 4.556 0.000 0.000 0.251 40 H C -0.186 175.125 175.328 -0.028 0.000 1.188 40 H CA -0.780 55.242 56.048 -0.044 0.000 1.017 40 H CB 0.242 29.968 29.762 -0.060 0.000 1.805 40 H HN -0.076 nan 8.280 nan 0.000 0.659 41 K N 0.128 120.425 120.400 -0.172 0.000 2.082 41 K HA 0.739 5.059 4.320 0.000 0.000 0.246 41 K C -0.134 176.440 176.600 -0.043 0.000 1.061 41 K CA -1.002 55.229 56.287 -0.094 0.000 0.952 41 K CB 0.828 33.232 32.500 -0.160 0.000 1.513 41 K HN 0.026 nan 8.250 nan 0.000 0.631 42 A N 2.291 125.094 122.820 -0.029 0.000 3.029 42 A HA -0.027 4.293 4.320 0.000 0.000 0.251 42 A C 0.828 178.464 177.584 0.086 0.000 1.749 42 A CA 0.263 52.292 52.037 -0.013 0.000 1.386 42 A CB -0.802 18.130 19.000 -0.113 0.000 1.043 42 A HN 0.596 nan 8.150 nan 0.000 0.638 43 E N 0.529 120.744 120.200 0.025 0.000 2.520 43 E HA -0.171 4.179 4.350 0.000 0.000 0.201 43 E C -0.379 176.258 176.600 0.061 0.000 1.122 43 E CA -0.238 56.163 56.400 0.001 0.000 0.896 43 E CB -0.346 29.303 29.700 -0.084 0.000 0.891 43 E HN 0.711 nan 8.360 nan 0.000 0.533 44 Y N 0.943 121.280 120.300 0.061 0.000 2.857 44 Y HA -0.113 4.437 4.550 0.000 0.000 0.373 44 Y C -0.013 175.888 175.900 0.000 0.000 1.346 44 Y CA 1.429 59.581 58.100 0.087 0.000 1.736 44 Y CB -0.056 38.587 38.460 0.306 0.000 1.236 44 Y HN -0.014 nan 8.280 nan 0.000 0.507 45 T N 6.137 120.574 114.554 -0.195 0.000 5.087 45 T HA 0.042 4.392 4.350 0.000 0.000 0.147 45 T C -2.114 172.290 174.700 -0.492 0.000 0.560 45 T CA -0.295 61.627 62.100 -0.296 0.000 0.606 45 T CB -0.672 68.197 68.868 0.003 0.000 0.800 45 T HN 0.416 nan 8.240 nan 0.000 0.321 46 P HA -0.103 nan 4.420 nan 0.000 0.222 46 P C 1.172 178.270 177.300 -0.337 0.000 1.142 46 P CA 1.200 64.022 63.100 -0.463 0.000 0.788 46 P CB -0.070 31.389 31.700 -0.402 0.000 0.767 47 H N -2.628 116.420 119.070 -0.038 0.000 2.451 47 H HA 0.177 4.733 4.556 0.000 0.000 0.294 47 H C 0.883 176.206 175.328 -0.008 0.000 1.028 47 H CA 0.431 56.469 56.048 -0.016 0.000 1.349 47 H CB -0.485 29.276 29.762 -0.002 0.000 1.444 47 H HN -0.038 nan 8.280 nan 0.000 0.538 48 V N 3.246 123.189 119.914 0.049 0.000 2.881 48 V HA 0.124 4.244 4.120 0.000 0.000 0.316 48 V C -0.138 175.938 176.094 -0.030 0.000 1.070 48 V CA -1.101 61.213 62.300 0.024 0.000 0.976 48 V CB 2.333 34.183 31.823 0.044 0.000 1.038 48 V HN 0.309 nan 8.190 nan 0.000 0.446 49 D N 0.619 120.996 120.400 -0.040 0.000 2.249 49 D HA 0.189 4.829 4.640 0.000 0.000 0.246 49 D C 0.541 176.788 176.300 -0.089 0.000 1.114 49 D CA -0.268 53.684 54.000 -0.080 0.000 0.854 49 D CB 1.682 42.423 40.800 -0.098 0.000 1.132 49 D HN 0.662 nan 8.370 nan 0.000 0.461 50 T N -1.032 113.457 114.554 -0.108 0.000 3.129 50 T HA 0.350 4.700 4.350 0.000 0.000 0.267 50 T C 1.061 175.664 174.700 -0.162 0.000 1.018 50 T CA -0.464 61.573 62.100 -0.104 0.000 0.903 50 T CB 0.111 68.935 68.868 -0.074 0.000 1.067 50 T HN 0.479 nan 8.240 nan 0.000 0.549 51 G N 1.286 109.969 108.800 -0.195 0.000 2.594 51 G HA2 0.409 4.369 3.960 0.000 0.000 0.243 51 G HA3 0.409 4.369 3.960 0.000 0.000 0.243 51 G C -0.792 173.976 174.900 -0.219 0.000 1.229 51 G CA -0.524 44.455 45.100 -0.201 0.000 0.843 51 G HN 0.332 nan 8.290 nan 0.000 0.578 52 D N -0.167 120.173 120.400 -0.100 0.000 2.210 52 D HA 0.181 4.821 4.640 0.000 0.000 0.249 52 D C -0.333 175.804 176.300 -0.273 0.000 1.078 52 D CA -0.015 53.937 54.000 -0.080 0.000 0.875 52 D CB 0.954 41.925 40.800 0.286 0.000 1.175 52 D HN 0.327 nan 8.370 nan 0.000 0.440 53 Y N 1.210 121.195 120.300 -0.525 0.000 2.745 53 Y HA 0.085 4.635 4.550 0.000 0.000 0.335 53 Y C 0.681 176.263 175.900 -0.530 0.000 1.212 53 Y CA -0.143 57.458 58.100 -0.831 0.000 1.535 53 Y CB 0.027 37.274 38.460 -2.022 0.000 1.220 53 Y HN 0.271 nan 8.280 nan 0.000 0.531 54 I N 6.267 126.743 120.570 -0.157 0.000 2.545 54 I HA 0.580 4.750 4.170 0.000 0.000 0.292 54 I C -1.023 175.094 176.117 -0.000 0.000 1.040 54 I CA -1.452 59.849 61.300 0.001 0.000 1.068 54 I CB 1.534 39.521 38.000 -0.021 0.000 1.251 54 I HN 0.480 nan 8.210 nan 0.000 0.424 55 I N 7.545 128.158 120.570 0.072 0.000 2.447 55 I HA 0.665 4.835 4.170 0.000 0.000 0.287 55 I C -0.059 176.106 176.117 0.080 0.000 1.023 55 I CA -0.892 60.459 61.300 0.085 0.000 1.083 55 I CB 1.531 39.630 38.000 0.166 0.000 1.245 55 I HN 0.593 nan 8.210 nan 0.000 0.434 56 V N 4.697 124.651 119.914 0.067 0.000 3.816 56 V HA 0.287 4.407 4.120 0.000 0.000 0.281 56 V C 0.179 176.343 176.094 0.117 0.000 1.027 56 V CA 0.272 62.612 62.300 0.067 0.000 1.032 56 V CB 1.012 32.863 31.823 0.048 0.000 1.226 56 V HN 0.908 nan 8.190 nan 0.000 0.448 57 L N -0.913 120.372 121.223 0.104 0.000 3.738 57 L HA 0.499 4.839 4.340 0.000 0.000 0.187 57 L C 0.928 177.864 176.870 0.111 0.000 1.180 57 L CA 0.468 55.384 54.840 0.126 0.000 0.888 57 L CB -0.984 41.128 42.059 0.088 0.000 1.666 57 L HN 0.736 nan 8.230 nan 0.000 0.646 58 N N 1.361 120.108 118.700 0.078 0.000 3.167 58 N HA 0.258 4.998 4.740 0.000 0.000 0.318 58 N C 1.116 176.663 175.510 0.061 0.000 1.268 58 N CA 0.678 53.768 53.050 0.066 0.000 1.197 58 N CB 0.153 38.670 38.487 0.052 0.000 1.464 58 N HN 0.473 nan 8.380 nan 0.000 0.555 59 A N 1.152 124.012 122.820 0.066 0.000 1.892 59 A HA -0.255 4.065 4.320 0.000 0.000 0.218 59 A C 1.921 179.523 177.584 0.030 0.000 1.188 59 A CA 1.835 53.903 52.037 0.051 0.000 0.631 59 A CB -0.381 18.645 19.000 0.044 0.000 0.822 59 A HN 0.582 nan 8.150 nan 0.000 0.447 60 D N 0.206 120.615 120.400 0.015 0.000 2.172 60 D HA -0.222 4.418 4.640 0.000 0.000 0.196 60 D C 1.134 177.438 176.300 0.006 0.000 0.999 60 D CA 1.744 55.736 54.000 -0.013 0.000 0.856 60 D CB -0.465 40.331 40.800 -0.006 0.000 0.934 60 D HN 0.555 nan 8.370 nan 0.000 0.453 61 K N 0.471 120.892 120.400 0.035 0.000 2.493 61 K HA 0.233 4.553 4.320 0.000 0.000 0.207 61 K C 0.171 176.815 176.600 0.073 0.000 1.033 61 K CA -0.355 55.961 56.287 0.049 0.000 1.161 61 K CB 1.445 33.969 32.500 0.041 0.000 0.873 61 K HN -0.002 nan 8.250 nan 0.000 0.491 62 V N 1.420 121.392 119.914 0.096 0.000 2.715 62 V HA 0.345 4.465 4.120 0.000 0.000 0.299 62 V C -0.385 175.813 176.094 0.172 0.000 1.054 62 V CA -0.413 61.961 62.300 0.123 0.000 1.077 62 V CB 0.849 32.754 31.823 0.136 0.000 0.972 62 V HN 0.318 nan 8.190 nan 0.000 0.484 63 A N 5.494 128.380 122.820 0.111 0.000 2.274 63 A HA 0.548 4.868 4.320 0.000 0.000 0.309 63 A C 0.630 178.224 177.584 0.017 0.000 1.226 63 A CA 0.108 52.192 52.037 0.079 0.000 0.853 63 A CB 1.560 20.584 19.000 0.041 0.000 1.146 63 A HN 1.172 nan 8.150 nan 0.000 0.518 64 V N 2.520 122.386 119.914 -0.079 0.000 2.599 64 V HA 0.054 4.174 4.120 0.000 0.000 0.245 64 V C 0.628 176.621 176.094 -0.169 0.000 1.046 64 V CA 2.107 64.244 62.300 -0.271 0.000 1.065 64 V CB -0.740 30.639 31.823 -0.740 0.000 0.703 64 V HN 1.233 nan 8.190 nan 0.000 0.464 65 T N 0.866 115.353 114.554 -0.112 0.000 2.340 65 T HA 0.145 4.495 4.350 0.000 0.000 0.534 65 T C 0.041 174.695 174.700 -0.077 0.000 0.845 65 T CA 0.812 62.870 62.100 -0.070 0.000 2.838 65 T CB -1.798 67.042 68.868 -0.047 0.000 1.755 65 T HN 1.444 nan 8.240 nan 0.000 0.500 66 G N 1.907 110.668 108.800 -0.065 0.000 2.398 66 G HA2 0.335 4.295 3.960 0.000 0.000 0.251 66 G HA3 0.335 4.295 3.960 0.000 0.000 0.251 66 G C -0.277 174.596 174.900 -0.045 0.000 1.277 66 G CA -0.092 44.975 45.100 -0.055 0.000 0.927 66 G HN 0.449 nan 8.290 nan 0.000 0.477 67 N N 0.860 119.536 118.700 -0.040 0.000 2.276 67 N HA 0.089 4.829 4.740 0.000 0.000 0.212 67 N C 1.455 176.946 175.510 -0.032 0.000 1.127 67 N CA 0.634 53.669 53.050 -0.025 0.000 0.834 67 N CB 0.029 38.507 38.487 -0.015 0.000 1.014 67 N HN 0.640 nan 8.380 nan 0.000 0.491 68 K N -1.089 119.269 120.400 -0.070 0.000 2.358 68 K HA 0.180 4.500 4.320 0.000 0.000 0.197 68 K C 1.488 178.008 176.600 -0.132 0.000 1.025 68 K CA -0.301 55.928 56.287 -0.098 0.000 1.104 68 K CB 0.434 32.846 32.500 -0.146 0.000 0.855 68 K HN -0.209 nan 8.250 nan 0.000 0.531 69 R N 2.189 122.638 120.500 -0.086 0.000 2.200 69 R HA -0.090 4.250 4.340 0.000 0.000 0.234 69 R C 0.830 177.251 176.300 0.202 0.000 1.127 69 R CA 2.062 58.183 56.100 0.035 0.000 0.989 69 R CB -0.360 29.985 30.300 0.076 0.000 0.869 69 R HN 0.444 nan 8.270 nan 0.000 0.459 70 T N -5.108 109.511 114.554 0.109 0.000 3.403 70 T HA 0.259 4.609 4.350 0.000 0.000 0.308 70 T C -0.319 174.430 174.700 0.082 0.000 0.952 70 T CA -0.555 61.615 62.100 0.117 0.000 0.970 70 T CB 0.341 69.257 68.868 0.080 0.000 1.189 70 T HN -0.068 nan 8.240 nan 0.000 0.528 71 D N 0.673 121.109 120.400 0.061 0.000 2.692 71 D HA 0.282 4.922 4.640 0.000 0.000 0.290 71 D C 0.533 176.842 176.300 0.016 0.000 1.455 71 D CA -0.343 53.677 54.000 0.034 0.000 0.796 71 D CB 0.705 41.512 40.800 0.012 0.000 1.131 71 D HN 0.133 nan 8.370 nan 0.000 0.467 72 K N 0.012 120.445 120.400 0.055 0.000 2.829 72 K HA 0.329 4.649 4.320 0.000 0.000 0.302 72 K C 1.461 178.023 176.600 -0.064 0.000 1.028 72 K CA -0.129 56.158 56.287 0.000 0.000 1.054 72 K CB 0.444 33.024 32.500 0.133 0.000 1.279 72 K HN -0.041 nan 8.250 nan 0.000 0.485 73 V N -4.159 115.626 119.914 -0.215 0.000 3.658 73 V HA 0.188 4.308 4.120 0.000 0.000 0.197 73 V C -0.215 175.588 176.094 -0.486 0.000 1.295 73 V CA -0.303 61.724 62.300 -0.455 0.000 1.298 73 V CB -0.917 30.629 31.823 -0.462 0.000 1.347 73 V HN 0.644 nan 8.190 nan 0.000 0.548 74 Y N 0.895 121.018 120.300 -0.295 0.000 2.945 74 Y HA -0.198 4.352 4.550 0.000 0.000 0.161 74 Y C -0.379 175.447 175.900 -0.124 0.000 1.672 74 Y CA 0.319 58.343 58.100 -0.127 0.000 0.920 74 Y CB -2.173 36.264 38.460 -0.037 0.000 1.489 74 Y HN 0.500 nan 8.280 nan 0.000 0.354 75 Y N 2.123 122.559 120.300 0.226 0.000 2.352 75 Y HA 0.592 5.142 4.550 0.000 0.000 0.326 75 Y C 0.849 176.920 175.900 0.284 0.000 1.166 75 Y CA -0.781 57.438 58.100 0.197 0.000 1.182 75 Y CB 1.075 39.598 38.460 0.106 0.000 1.216 75 Y HN 0.394 nan 8.280 nan 0.000 0.474 76 H N -0.308 118.927 119.070 0.275 0.000 3.012 76 H HA 0.391 4.947 4.556 0.000 0.000 0.367 76 H C -2.079 173.368 175.328 0.199 0.000 1.211 76 H CA -1.004 55.165 56.048 0.203 0.000 1.139 76 H CB 1.675 31.522 29.762 0.141 0.000 1.838 76 H HN 0.856 nan 8.280 nan 0.000 0.550 77 H N 1.944 121.078 119.070 0.106 0.000 2.762 77 H HA 0.193 4.749 4.556 0.000 0.000 0.310 77 H C 0.992 176.377 175.328 0.094 0.000 1.004 77 H CA 0.235 56.307 56.048 0.040 0.000 1.267 77 H CB 1.335 31.121 29.762 0.041 0.000 1.437 77 H HN 0.854 nan 8.280 nan 0.000 0.498 78 T N 1.205 115.730 114.554 -0.048 0.000 2.778 78 T HA -0.043 4.307 4.350 0.000 0.000 0.269 78 T C 1.562 176.411 174.700 0.248 0.000 1.050 78 T CA 1.197 63.364 62.100 0.113 0.000 1.137 78 T CB -0.164 68.723 68.868 0.033 0.000 0.860 78 T HN 0.936 nan 8.240 nan 0.000 0.468 79 G N 0.332 109.292 108.800 0.266 0.000 2.155 79 G HA2 0.013 3.973 3.960 0.000 0.000 0.130 79 G HA3 0.013 3.973 3.960 0.000 0.000 0.130 79 G C -0.270 174.622 174.900 -0.013 0.000 1.027 79 G CA -0.112 45.107 45.100 0.199 0.000 0.705 79 G HN 0.856 nan 8.290 nan 0.000 0.496 80 H N -1.147 117.923 119.070 0.001 0.000 2.931 80 H HA 0.729 5.285 4.556 0.000 0.000 0.331 80 H C 1.780 177.101 175.328 -0.013 0.000 1.273 80 H CA -0.423 55.628 56.048 0.005 0.000 1.171 80 H CB 0.249 29.996 29.762 -0.025 0.000 1.898 80 H HN 0.131 nan 8.280 nan 0.000 0.562 81 I N -0.187 120.476 120.570 0.156 0.000 4.898 81 I HA -0.437 3.733 4.170 0.000 0.000 0.040 81 I C 2.335 178.467 176.117 0.025 0.000 0.635 81 I CA 1.895 63.242 61.300 0.077 0.000 0.322 81 I CB -1.307 36.722 38.000 0.049 0.000 0.379 81 I HN 0.803 nan 8.210 nan 0.000 0.173 82 G N -0.284 108.498 108.800 -0.030 0.000 2.529 82 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 82 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 82 G C 1.390 176.183 174.900 -0.180 0.000 1.177 82 G CA 2.680 47.739 45.100 -0.069 0.000 0.773 82 G HN 1.531 nan 8.290 nan 0.000 0.573 83 G N 0.249 108.823 108.800 -0.376 0.000 4.843 83 G HA2 -0.394 3.566 3.960 0.000 0.000 0.229 83 G HA3 -0.394 3.566 3.960 0.000 0.000 0.229 83 G C 0.749 175.328 174.900 -0.534 0.000 1.384 83 G CA 0.768 45.296 45.100 -0.954 0.000 1.133 83 G HN 1.258 nan 8.290 nan 0.000 0.741 84 I N 3.309 123.748 120.570 -0.218 0.000 2.792 84 I HA 0.332 4.502 4.170 0.000 0.000 0.284 84 I C 0.556 176.618 176.117 -0.091 0.000 1.166 84 I CA 0.324 61.599 61.300 -0.042 0.000 1.375 84 I CB -0.249 37.757 38.000 0.009 0.000 1.421 84 I HN 0.342 nan 8.210 nan 0.000 0.544 85 K N 6.225 126.517 120.400 -0.180 0.000 2.156 85 K HA 0.455 4.775 4.320 0.000 0.000 0.254 85 K C -0.566 176.036 176.600 0.004 0.000 0.950 85 K CA -0.794 55.380 56.287 -0.189 0.000 0.849 85 K CB 1.665 33.892 32.500 -0.454 0.000 1.100 85 K HN 0.617 nan 8.250 nan 0.000 0.434 86 Q N 0.345 120.189 119.800 0.073 0.000 2.359 86 Q HA 0.733 5.073 4.340 0.000 0.000 0.275 86 Q C -1.756 174.292 176.000 0.079 0.000 1.082 86 Q CA -0.815 55.056 55.803 0.115 0.000 0.849 86 Q CB 2.073 30.894 28.738 0.138 0.000 1.377 86 Q HN 0.699 nan 8.270 nan 0.000 0.452 87 A N 1.613 124.462 122.820 0.048 0.000 2.171 87 A HA 0.229 4.549 4.320 0.000 0.000 0.303 87 A C -0.732 176.898 177.584 0.076 0.000 1.009 87 A CA -0.519 51.552 52.037 0.058 0.000 1.015 87 A CB 0.723 19.767 19.000 0.074 0.000 1.372 87 A HN 0.525 nan 8.150 nan 0.000 0.355 88 T N 0.985 115.582 114.554 0.071 0.000 2.898 88 T HA 0.392 4.742 4.350 0.000 0.000 0.301 88 T C 1.287 176.089 174.700 0.169 0.000 1.049 88 T CA 0.482 62.663 62.100 0.136 0.000 1.095 88 T CB -0.041 68.889 68.868 0.103 0.000 0.976 88 T HN 0.937 nan 8.240 nan 0.000 0.539 89 F N 2.773 122.810 119.950 0.144 0.000 2.032 89 F HA -0.219 4.308 4.527 0.000 0.000 0.297 89 F C 2.470 178.278 175.800 0.013 0.000 1.125 89 F CA 2.704 60.765 58.000 0.102 0.000 1.202 89 F CB -0.297 38.799 39.000 0.161 0.000 0.958 89 F HN 0.917 nan 8.300 nan 0.000 0.491 90 E N -0.011 120.304 120.200 0.191 0.000 2.136 90 E HA -0.341 4.009 4.350 0.000 0.000 0.208 90 E C 2.016 178.574 176.600 -0.071 0.000 1.035 90 E CA 2.275 58.710 56.400 0.059 0.000 0.838 90 E CB -0.350 29.419 29.700 0.115 0.000 0.748 90 E HN 0.701 nan 8.360 nan 0.000 0.459 91 E N -0.674 119.497 120.200 -0.048 0.000 2.216 91 E HA -0.092 4.258 4.350 0.000 0.000 0.192 91 E C 2.112 178.627 176.600 -0.140 0.000 0.988 91 E CA 0.544 56.903 56.400 -0.069 0.000 0.834 91 E CB 0.002 29.686 29.700 -0.025 0.000 0.772 91 E HN 0.335 nan 8.360 nan 0.000 0.479 92 M N 0.210 119.677 119.600 -0.221 0.000 2.374 92 M HA -0.104 4.376 4.480 0.000 0.000 0.264 92 M C 1.838 177.925 176.300 -0.355 0.000 1.067 92 M CA 0.946 56.049 55.300 -0.329 0.000 1.103 92 M CB -0.260 32.027 32.600 -0.522 0.000 1.402 92 M HN 0.150 nan 8.290 nan 0.000 0.444 93 I N 0.193 120.530 120.570 -0.389 0.000 2.500 93 I HA -0.064 4.106 4.170 0.000 0.000 0.252 93 I C 1.593 177.606 176.117 -0.172 0.000 1.142 93 I CA 0.489 61.607 61.300 -0.303 0.000 1.451 93 I CB -0.612 37.198 38.000 -0.317 0.000 1.093 93 I HN 0.069 nan 8.210 nan 0.000 0.430 94 A N 2.101 124.836 122.820 -0.142 0.000 3.029 94 A HA 0.476 4.796 4.320 0.000 0.000 0.251 94 A C -0.030 177.507 177.584 -0.079 0.000 1.749 94 A CA -0.072 51.913 52.037 -0.087 0.000 1.386 94 A CB -1.264 17.698 19.000 -0.062 0.000 1.043 94 A HN 0.480 nan 8.150 nan 0.000 0.638 95 R N -2.010 118.438 120.500 -0.086 0.000 7.531 95 R HA -0.015 4.325 4.340 0.000 0.000 0.240 95 R C -0.622 175.621 176.300 -0.095 0.000 0.862 95 R CA -0.461 55.595 56.100 -0.074 0.000 1.822 95 R CB -0.869 29.393 30.300 -0.062 0.000 1.176 95 R HN 0.236 nan 8.270 nan 0.000 0.908 96 R N 2.385 122.841 120.500 -0.075 0.000 2.181 96 R HA -0.136 4.204 4.340 0.000 0.000 0.216 96 R C -1.265 174.968 176.300 -0.112 0.000 0.717 96 R CA 0.815 56.868 56.100 -0.078 0.000 0.506 96 R CB -0.220 30.035 30.300 -0.075 0.000 1.447 96 R HN 0.647 nan 8.270 nan 0.000 0.546 97 P HA -0.117 nan 4.420 nan 0.000 0.233 97 P C 0.412 177.655 177.300 -0.096 0.000 1.167 97 P CA 0.727 63.739 63.100 -0.146 0.000 0.770 97 P CB 0.179 31.802 31.700 -0.128 0.000 0.837 98 E N 0.517 120.682 120.200 -0.057 0.000 2.333 98 E HA -0.180 4.170 4.350 0.000 0.000 0.200 98 E C 1.703 178.290 176.600 -0.021 0.000 1.010 98 E CA 0.927 57.311 56.400 -0.026 0.000 0.841 98 E CB -0.363 29.320 29.700 -0.028 0.000 0.757 98 E HN 0.441 nan 8.360 nan 0.000 0.508 99 R N 0.038 120.502 120.500 -0.061 0.000 2.312 99 R HA 0.087 4.427 4.340 0.000 0.000 0.205 99 R C 2.215 178.482 176.300 -0.054 0.000 0.904 99 R CA -0.073 55.997 56.100 -0.051 0.000 1.052 99 R CB 0.443 30.687 30.300 -0.093 0.000 1.014 99 R HN -0.045 nan 8.270 nan 0.000 0.503 100 V N 1.191 121.052 119.914 -0.089 0.000 2.323 100 V HA -0.209 3.911 4.120 0.000 0.000 0.244 100 V C 2.090 178.257 176.094 0.121 0.000 1.041 100 V CA 1.413 63.715 62.300 0.004 0.000 1.025 100 V CB -0.201 31.636 31.823 0.025 0.000 0.656 100 V HN 0.263 nan 8.190 nan 0.000 0.451 101 I N 0.208 120.827 120.570 0.080 0.000 2.614 101 I HA -0.185 3.985 4.170 0.000 0.000 0.258 101 I C 2.405 178.566 176.117 0.072 0.000 1.189 101 I CA 1.561 62.906 61.300 0.075 0.000 1.462 101 I CB -0.921 37.108 38.000 0.048 0.000 1.092 101 I HN 0.546 nan 8.210 nan 0.000 0.442 102 E N 1.913 122.171 120.200 0.098 0.000 2.021 102 E HA -0.193 4.157 4.350 0.000 0.000 0.189 102 E C 2.191 178.948 176.600 0.262 0.000 0.980 102 E CA 1.167 57.678 56.400 0.184 0.000 0.803 102 E CB -0.007 29.800 29.700 0.178 0.000 0.766 102 E HN 0.482 nan 8.360 nan 0.000 0.449 103 I N -1.144 119.548 120.570 0.203 0.000 3.251 103 I HA 0.203 4.373 4.170 0.000 0.000 0.277 103 I C 1.926 178.170 176.117 0.213 0.000 1.268 103 I CA 1.052 62.483 61.300 0.219 0.000 1.449 103 I CB 0.233 38.358 38.000 0.209 0.000 1.083 103 I HN 0.051 nan 8.210 nan 0.000 0.464 104 A N 0.375 123.314 122.820 0.198 0.000 2.119 104 A HA 0.109 4.429 4.320 0.000 0.000 0.216 104 A C 2.290 179.930 177.584 0.093 0.000 1.152 104 A CA 1.328 53.456 52.037 0.152 0.000 0.708 104 A CB -0.614 18.482 19.000 0.160 0.000 0.805 104 A HN 0.388 nan 8.150 nan 0.000 0.460 105 V N -1.053 118.912 119.914 0.086 0.000 3.379 105 V HA 0.054 4.174 4.120 0.000 0.000 0.249 105 V C 2.151 178.291 176.094 0.075 0.000 1.184 105 V CA 1.834 64.146 62.300 0.020 0.000 1.106 105 V CB 0.184 31.948 31.823 -0.098 0.000 0.826 105 V HN 0.472 nan 8.190 nan 0.000 0.465 106 K N 1.335 121.879 120.400 0.239 0.000 2.057 106 K HA 0.002 4.322 4.320 0.000 0.000 0.207 106 K C 1.967 178.667 176.600 0.166 0.000 1.049 106 K CA 2.111 58.603 56.287 0.341 0.000 0.931 106 K CB -1.167 31.583 32.500 0.417 0.000 0.714 106 K HN 0.447 nan 8.250 nan 0.000 0.440 107 G N 0.418 109.294 108.800 0.127 0.000 2.485 107 G HA2 -0.241 3.719 3.960 0.000 0.000 0.221 107 G HA3 -0.241 3.719 3.960 0.000 0.000 0.221 107 G C 1.402 176.335 174.900 0.056 0.000 1.115 107 G CA 1.227 46.374 45.100 0.080 0.000 0.751 107 G HN 0.334 nan 8.290 nan 0.000 0.567 108 M N -0.367 119.263 119.600 0.051 0.000 2.435 108 M HA 0.290 4.770 4.480 0.000 0.000 0.265 108 M C 0.741 177.050 176.300 0.016 0.000 1.104 108 M CA 0.179 55.492 55.300 0.022 0.000 1.140 108 M CB 0.001 32.604 32.600 0.006 0.000 1.372 108 M HN -0.001 nan 8.290 nan 0.000 0.456 109 L N 1.875 123.119 121.223 0.035 0.000 2.453 109 L HA 0.224 4.564 4.340 0.000 0.000 0.261 109 L C -1.906 174.988 176.870 0.040 0.000 1.179 109 L CA -1.674 53.185 54.840 0.032 0.000 0.813 109 L CB -0.080 42.017 42.059 0.062 0.000 1.110 109 L HN -0.048 nan 8.230 nan 0.000 0.466 110 P HA 0.415 nan 4.420 nan 0.000 0.325 110 P C -0.955 176.359 177.300 0.024 0.000 1.298 110 P CA -0.423 62.686 63.100 0.016 0.000 0.771 110 P CB 1.246 32.945 31.700 -0.002 0.000 1.389 111 K N -2.192 118.217 120.400 0.015 0.000 2.147 111 K HA -0.186 4.134 4.320 0.000 0.000 0.295 111 K C 0.958 177.569 176.600 0.018 0.000 1.670 111 K CA 1.502 57.798 56.287 0.015 0.000 0.554 111 K CB -2.384 30.125 32.500 0.015 0.000 0.875 111 K HN 0.812 nan 8.250 nan 0.000 0.734 112 G N -0.582 108.229 108.800 0.018 0.000 4.213 112 G HA2 0.163 4.123 3.960 0.000 0.000 0.206 112 G HA3 0.163 4.123 3.960 0.000 0.000 0.206 112 G C -1.892 173.016 174.900 0.014 0.000 1.421 112 G CA 0.483 45.592 45.100 0.014 0.000 0.997 112 G HN 0.408 nan 8.290 nan 0.000 0.456 113 P HA 0.157 nan 4.420 nan 0.000 0.211 113 P C 1.990 179.303 177.300 0.022 0.000 1.188 113 P CA 0.452 63.562 63.100 0.016 0.000 0.904 113 P CB -0.041 31.668 31.700 0.016 0.000 0.765 114 L N 0.101 121.336 121.223 0.021 0.000 2.131 114 L HA 0.032 4.372 4.340 0.000 0.000 0.210 114 L C 2.087 178.971 176.870 0.023 0.000 1.092 114 L CA 2.284 57.136 54.840 0.020 0.000 0.759 114 L CB -1.614 40.455 42.059 0.017 0.000 0.903 114 L HN -0.004 nan 8.230 nan 0.000 0.435 115 G N -0.960 107.857 108.800 0.028 0.000 2.422 115 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 115 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 115 G C 1.745 176.694 174.900 0.081 0.000 1.146 115 G CA 0.697 45.823 45.100 0.043 0.000 0.769 115 G HN 0.329 nan 8.290 nan 0.000 0.547 116 R N 0.868 121.406 120.500 0.064 0.000 2.200 116 R HA 0.313 4.653 4.340 0.000 0.000 0.208 116 R C 2.629 178.988 176.300 0.099 0.000 1.033 116 R CA 1.109 57.254 56.100 0.075 0.000 1.000 116 R CB -0.713 29.592 30.300 0.008 0.000 0.906 116 R HN 0.214 nan 8.270 nan 0.000 0.462 117 A N 0.165 123.024 122.820 0.064 0.000 1.933 117 A HA -0.121 4.199 4.320 0.000 0.000 0.218 117 A C 2.053 179.661 177.584 0.039 0.000 1.175 117 A CA 1.535 53.603 52.037 0.051 0.000 0.628 117 A CB -0.390 18.626 19.000 0.028 0.000 0.814 117 A HN 0.338 nan 8.150 nan 0.000 0.444 118 M N -2.346 117.272 119.600 0.031 0.000 2.319 118 M HA 0.008 4.488 4.480 0.000 0.000 0.265 118 M C 1.962 178.257 176.300 -0.008 0.000 1.068 118 M CA 1.019 56.302 55.300 -0.029 0.000 1.118 118 M CB -0.286 32.287 32.600 -0.045 0.000 1.395 118 M HN 0.471 nan 8.290 nan 0.000 0.435 119 F N 1.487 121.409 119.950 -0.046 0.000 2.146 119 F HA -0.138 4.389 4.527 0.000 0.000 0.298 119 F C 2.222 178.010 175.800 -0.020 0.000 1.096 119 F CA 1.607 59.589 58.000 -0.030 0.000 1.275 119 F CB -0.231 38.762 39.000 -0.012 0.000 1.008 119 F HN -0.053 nan 8.300 nan 0.000 0.480 120 R N 0.385 121.053 120.500 0.280 0.000 2.294 120 R HA -0.198 4.142 4.340 0.000 0.000 0.250 120 R C 1.510 177.903 176.300 0.155 0.000 1.181 120 R CA 1.473 57.700 56.100 0.211 0.000 1.016 120 R CB -0.416 29.984 30.300 0.168 0.000 0.869 120 R HN 0.291 nan 8.270 nan 0.000 0.476 121 K N 0.271 120.677 120.400 0.010 0.000 2.458 121 K HA 0.055 4.375 4.320 0.000 0.000 0.194 121 K C -0.242 176.286 176.600 -0.120 0.000 1.024 121 K CA 0.115 56.339 56.287 -0.105 0.000 1.108 121 K CB 0.277 32.527 32.500 -0.417 0.000 0.846 121 K HN 0.019 nan 8.250 nan 0.000 0.518 122 L N 1.404 122.567 121.223 -0.101 0.000 2.342 122 L HA 0.324 4.664 4.340 0.000 0.000 0.276 122 L C -1.167 175.678 176.870 -0.042 0.000 0.997 122 L CA -0.561 54.193 54.840 -0.144 0.000 0.838 122 L CB 1.030 42.880 42.059 -0.347 0.000 1.224 122 L HN -0.260 nan 8.230 nan 0.000 0.416 123 K N 2.631 123.019 120.400 -0.020 0.000 2.139 123 K HA 0.621 4.941 4.320 0.000 0.000 0.243 123 K C 0.061 176.680 176.600 0.031 0.000 0.983 123 K CA -0.290 55.997 56.287 -0.000 0.000 0.890 123 K CB 2.101 34.586 32.500 -0.024 0.000 1.090 123 K HN 0.334 nan 8.250 nan 0.000 0.445 124 V N 0.514 120.418 119.914 -0.017 0.000 3.161 124 V HA 0.222 4.342 4.120 0.000 0.000 0.221 124 V C -0.453 175.739 176.094 0.162 0.000 1.296 124 V CA 0.441 62.770 62.300 0.048 0.000 1.306 124 V CB -0.303 31.530 31.823 0.016 0.000 1.171 124 V HN 0.799 nan 8.190 nan 0.000 0.513 125 Y N 0.587 120.948 120.300 0.102 0.000 2.893 125 Y HA -0.043 4.507 4.550 0.000 0.000 0.458 125 Y C 0.210 176.145 175.900 0.058 0.000 1.197 125 Y CA 1.065 59.219 58.100 0.091 0.000 2.417 125 Y CB -1.601 36.934 38.460 0.124 0.000 1.230 125 Y HN 0.914 nan 8.280 nan 0.000 0.639 126 A N 0.294 123.272 122.820 0.263 0.000 2.770 126 A HA 0.587 4.907 4.320 0.000 0.000 0.295 126 A C 0.055 177.700 177.584 0.101 0.000 1.256 126 A CA 0.514 52.631 52.037 0.135 0.000 0.870 126 A CB 0.308 19.358 19.000 0.083 0.000 1.451 126 A HN 2.450 nan 8.150 nan 0.000 0.505 127 G N 2.048 110.904 108.800 0.092 0.000 2.943 127 G HA2 0.066 4.026 3.960 0.000 0.000 0.250 127 G HA3 0.066 4.026 3.960 0.000 0.000 0.250 127 G C -0.088 174.840 174.900 0.046 0.000 0.996 127 G CA -0.273 44.862 45.100 0.060 0.000 1.248 127 G HN 1.489 nan 8.290 nan 0.000 0.589 128 N N -0.281 118.448 118.700 0.049 0.000 2.696 128 N HA -0.161 4.579 4.740 0.000 0.000 0.256 128 N C -0.068 175.446 175.510 0.006 0.000 1.031 128 N CA 2.221 55.293 53.050 0.037 0.000 0.730 128 N CB -0.584 37.920 38.487 0.029 0.000 0.894 128 N HN 1.298 nan 8.380 nan 0.000 0.544 129 E N -0.068 120.115 120.200 -0.027 0.000 2.415 129 E HA 0.328 4.678 4.350 0.000 0.000 0.302 129 E C -0.638 175.691 176.600 -0.452 0.000 0.907 129 E CA -0.801 55.502 56.400 -0.161 0.000 0.798 129 E CB 0.732 30.349 29.700 -0.137 0.000 1.315 129 E HN 0.377 nan 8.360 nan 0.000 0.396 130 H N 1.627 120.374 119.070 -0.537 0.000 2.771 130 H HA 0.496 5.052 4.556 0.000 0.000 0.361 130 H C -0.982 174.094 175.328 -0.421 0.000 1.108 130 H CA -1.044 54.537 56.048 -0.779 0.000 1.201 130 H CB 1.316 30.949 29.762 -0.215 0.000 1.681 130 H HN 0.309 nan 8.280 nan 0.000 0.534 131 N N 1.705 120.167 118.700 -0.397 0.000 2.322 131 N HA 0.005 4.745 4.740 0.000 0.000 0.216 131 N C -0.153 175.112 175.510 -0.408 0.000 1.144 131 N CA 0.027 52.874 53.050 -0.339 0.000 0.830 131 N CB -0.044 38.324 38.487 -0.197 0.000 1.034 131 N HN 0.598 nan 8.380 nan 0.000 0.484 132 H N -0.794 118.346 119.070 0.115 0.000 2.467 132 H HA 0.334 4.890 4.556 0.000 0.000 0.275 132 H C 0.948 176.328 175.328 0.087 0.000 1.131 132 H CA -0.271 55.846 56.048 0.115 0.000 0.989 132 H CB 0.492 30.391 29.762 0.229 0.000 1.696 132 H HN 0.144 nan 8.280 nan 0.000 0.574 133 A N 0.824 123.610 122.820 -0.058 0.000 2.119 133 A HA 0.094 4.414 4.320 0.000 0.000 0.217 133 A C 2.367 179.906 177.584 -0.077 0.000 1.153 133 A CA 1.045 53.046 52.037 -0.060 0.000 0.692 133 A CB -0.109 18.720 19.000 -0.286 0.000 0.799 133 A HN 0.402 nan 8.150 nan 0.000 0.458 134 A N -1.230 121.511 122.820 -0.132 0.000 2.209 134 A HA 0.036 4.356 4.320 0.000 0.000 0.212 134 A C 1.660 179.105 177.584 -0.231 0.000 1.158 134 A CA 1.069 53.014 52.037 -0.154 0.000 0.742 134 A CB -0.159 18.754 19.000 -0.146 0.000 0.790 134 A HN 0.400 nan 8.150 nan 0.000 0.472 135 Q N 0.094 119.689 119.800 -0.342 0.000 2.247 135 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 135 Q C -0.378 175.374 176.000 -0.414 0.000 0.896 135 Q CA 0.055 55.465 55.803 -0.654 0.000 0.950 135 Q CB 0.044 27.886 28.738 -1.494 0.000 1.054 135 Q HN 0.525 nan 8.270 nan 0.000 0.482 136 Q N 0.446 120.137 119.800 -0.181 0.000 2.437 136 Q HA -0.178 4.162 4.340 0.000 0.000 0.354 136 Q C -2.196 173.788 176.000 -0.027 0.000 1.402 136 Q CA 0.582 56.339 55.803 -0.076 0.000 1.020 136 Q CB -1.562 27.134 28.738 -0.070 0.000 1.220 136 Q HN 0.356 nan 8.270 nan 0.000 0.368 137 P HA 0.136 nan 4.420 nan 0.000 0.279 137 P C -0.413 176.896 177.300 0.015 0.000 1.239 137 P CA -0.055 63.077 63.100 0.055 0.000 0.789 137 P CB 0.966 32.691 31.700 0.042 0.000 0.933 138 Q N 2.318 122.099 119.800 -0.031 0.000 2.348 138 Q HA 0.332 4.672 4.340 0.000 0.000 0.265 138 Q C 0.013 176.082 176.000 0.115 0.000 0.998 138 Q CA -0.946 54.864 55.803 0.012 0.000 0.831 138 Q CB 1.461 30.183 28.738 -0.026 0.000 1.251 138 Q HN 0.405 nan 8.270 nan 0.000 0.456 139 V N 2.263 122.236 119.914 0.099 0.000 3.098 139 V HA 0.036 4.156 4.120 0.000 0.000 0.298 139 V C -0.176 176.010 176.094 0.153 0.000 1.200 139 V CA -0.019 62.346 62.300 0.109 0.000 1.321 139 V CB 0.265 32.127 31.823 0.066 0.000 0.947 139 V HN 0.705 nan 8.190 nan 0.000 0.513 140 L N 3.921 125.210 121.223 0.111 0.000 2.639 140 L HA 0.454 4.794 4.340 0.000 0.000 0.264 140 L C -1.067 175.796 176.870 -0.011 0.000 0.948 140 L CA -0.398 54.470 54.840 0.046 0.000 0.912 140 L CB 1.897 43.950 42.059 -0.011 0.000 1.294 140 L HN 1.085 nan 8.230 nan 0.000 0.412 141 D N 5.908 126.295 120.400 -0.021 0.000 2.312 141 D HA 0.426 5.066 4.640 0.000 0.000 0.252 141 D C 0.717 176.987 176.300 -0.051 0.000 1.150 141 D CA -0.115 53.870 54.000 -0.025 0.000 0.870 141 D CB 1.849 42.639 40.800 -0.016 0.000 1.153 141 D HN 0.494 nan 8.370 nan 0.000 0.457 142 I N 0.000 120.544 120.570 -0.044 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 142 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494