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 1f6m_1_C DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPSKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 D N 0.272 120.677 120.400 0.007 0.000 2.520 2 D HA 0.315 4.955 4.640 0.000 0.000 0.223 2 D C 0.816 177.123 176.300 0.011 0.000 1.186 2 D CA -0.210 53.795 54.000 0.008 0.000 0.821 2 D CB 0.224 41.028 40.800 0.008 0.000 1.072 2 D HN 0.344 nan 8.370 nan 0.000 0.518 3 K N -0.046 120.361 120.400 0.013 0.000 2.601 3 K HA 0.183 4.503 4.320 0.000 0.000 0.214 3 K C 0.446 177.055 176.600 0.014 0.000 1.628 3 K CA -0.446 55.849 56.287 0.013 0.000 1.036 3 K CB 1.555 34.064 32.500 0.016 0.000 1.352 3 K HN -0.072 nan 8.250 nan 0.000 0.607 4 I N 3.236 123.814 120.570 0.013 0.000 2.880 4 I HA -0.092 4.078 4.170 0.000 0.000 0.296 4 I C 0.210 176.358 176.117 0.051 0.000 1.220 4 I CA 0.751 62.059 61.300 0.012 0.000 1.435 4 I CB -0.113 37.889 38.000 0.002 0.000 1.339 4 I HN 0.051 nan 8.210 nan 0.000 0.583 5 I N 5.936 126.535 120.570 0.048 0.000 2.499 5 I HA 0.143 4.313 4.170 0.000 0.000 0.288 5 I C 0.085 176.272 176.117 0.118 0.000 1.048 5 I CA -0.691 60.663 61.300 0.090 0.000 1.062 5 I CB 1.137 39.165 38.000 0.046 0.000 1.238 5 I HN 0.427 nan 8.210 nan 0.000 0.426 6 H N 5.382 124.477 119.070 0.040 0.000 3.332 6 H HA 0.329 4.885 4.556 0.000 0.000 0.235 6 H C 0.401 175.772 175.328 0.072 0.000 1.633 6 H CA -0.044 56.050 56.048 0.076 0.000 1.288 6 H CB -0.457 29.350 29.762 0.075 0.000 1.547 6 H HN 0.372 nan 8.280 nan 0.000 0.622 7 L N 0.629 121.923 121.223 0.118 0.000 2.557 7 L HA -0.131 4.209 4.340 0.000 0.000 0.308 7 L C 1.080 178.009 176.870 0.098 0.000 1.283 7 L CA 0.967 55.872 54.840 0.108 0.000 0.847 7 L CB 0.111 42.238 42.059 0.114 0.000 1.088 7 L HN 0.494 nan 8.230 nan 0.000 0.537 8 T N -3.500 111.117 114.554 0.105 0.000 2.838 8 T HA 0.268 4.618 4.350 0.000 0.000 0.292 8 T C 0.303 175.051 174.700 0.081 0.000 1.113 8 T CA -0.865 61.279 62.100 0.072 0.000 1.008 8 T CB 1.624 70.533 68.868 0.068 0.000 1.259 8 T HN 0.448 nan 8.240 nan 0.000 0.520 9 D N 0.370 120.795 120.400 0.042 0.000 2.218 9 D HA -0.008 4.632 4.640 0.000 0.000 0.204 9 D C 1.128 177.484 176.300 0.094 0.000 0.976 9 D CA 1.265 55.288 54.000 0.038 0.000 0.853 9 D CB -0.141 40.669 40.800 0.016 0.000 0.939 9 D HN 0.636 nan 8.370 nan 0.000 0.481 10 D N -0.214 120.237 120.400 0.085 0.000 2.106 10 D HA -0.071 4.569 4.640 0.000 0.000 0.203 10 D C 1.047 177.409 176.300 0.104 0.000 0.977 10 D CA 1.054 55.103 54.000 0.082 0.000 0.844 10 D CB -0.191 40.643 40.800 0.056 0.000 1.002 10 D HN 0.042 nan 8.370 nan 0.000 0.461 11 S N -0.596 115.165 115.700 0.102 0.000 3.811 11 S HA 0.173 4.643 4.470 0.000 0.000 0.205 11 S C 0.238 174.919 174.600 0.135 0.000 1.445 11 S CA -0.549 57.704 58.200 0.087 0.000 1.097 11 S CB -0.647 62.591 63.200 0.062 0.000 1.350 11 S HN 0.229 nan 8.310 nan 0.000 0.471 12 F N 1.330 121.271 119.950 -0.016 0.000 2.421 12 F HA 0.228 4.755 4.527 0.000 0.000 0.270 12 F C 1.758 177.529 175.800 -0.048 0.000 0.894 12 F CA 0.247 58.223 58.000 -0.040 0.000 1.128 12 F CB -0.071 38.927 39.000 -0.003 0.000 1.011 12 F HN 0.378 nan 8.300 nan 0.000 0.788 13 D N 0.278 120.745 120.400 0.111 0.000 2.133 13 D HA -0.209 4.431 4.640 0.000 0.000 0.195 13 D C 1.894 178.137 176.300 -0.095 0.000 0.997 13 D CA 2.354 56.362 54.000 0.013 0.000 0.840 13 D CB 0.000 40.849 40.800 0.081 0.000 0.947 13 D HN 0.482 nan 8.370 nan 0.000 0.452 14 T N -1.943 112.572 114.554 -0.064 0.000 2.851 14 T HA -0.084 4.266 4.350 0.000 0.000 0.262 14 T C 1.541 176.165 174.700 -0.126 0.000 1.043 14 T CA 1.055 63.111 62.100 -0.072 0.000 1.140 14 T CB -0.185 68.664 68.868 -0.031 0.000 0.872 14 T HN -0.067 nan 8.240 nan 0.000 0.446 15 D N 1.291 121.591 120.400 -0.168 0.000 2.087 15 D HA 0.016 4.656 4.640 0.000 0.000 0.201 15 D C 2.431 178.537 176.300 -0.323 0.000 0.980 15 D CA 1.031 54.910 54.000 -0.202 0.000 0.849 15 D CB -0.658 40.041 40.800 -0.168 0.000 1.001 15 D HN 0.291 nan 8.370 nan 0.000 0.452 16 V N 0.765 120.313 119.914 -0.610 0.000 2.256 16 V HA -0.110 4.011 4.120 0.000 0.000 0.240 16 V C 2.400 178.116 176.094 -0.630 0.000 1.036 16 V CA 0.810 62.638 62.300 -0.786 0.000 1.008 16 V CB -0.688 30.234 31.823 -1.501 0.000 0.648 16 V HN 0.105 nan 8.190 nan 0.000 0.453 17 L N 1.431 122.244 121.223 -0.683 0.000 2.270 17 L HA -0.168 4.172 4.340 0.000 0.000 0.217 17 L C 1.203 177.988 176.870 -0.142 0.000 1.107 17 L CA 1.913 56.578 54.840 -0.292 0.000 0.772 17 L CB -0.764 41.212 42.059 -0.138 0.000 0.902 17 L HN 0.636 nan 8.230 nan 0.000 0.439 18 K N -0.861 119.442 120.400 -0.162 0.000 2.756 18 K HA 0.722 5.042 4.320 0.000 0.000 0.218 18 K C -1.035 175.513 176.600 -0.088 0.000 1.057 18 K CA -0.040 56.195 56.287 -0.087 0.000 1.056 18 K CB 0.910 33.375 32.500 -0.057 0.000 1.235 18 K HN -0.007 nan 8.250 nan 0.000 0.547 19 A N 2.728 125.503 122.820 -0.075 0.000 2.495 19 A HA 0.185 4.505 4.320 0.000 0.000 0.297 19 A C -1.355 176.208 177.584 -0.034 0.000 1.036 19 A CA -0.961 51.040 52.037 -0.061 0.000 0.982 19 A CB 0.458 19.406 19.000 -0.088 0.000 1.476 19 A HN 0.758 nan 8.150 nan 0.000 0.393 20 D N 1.855 122.245 120.400 -0.017 0.000 2.472 20 D HA 0.440 5.080 4.640 0.000 0.000 0.248 20 D C 0.514 176.813 176.300 -0.001 0.000 1.174 20 D CA 1.333 55.331 54.000 -0.003 0.000 0.883 20 D CB 0.897 41.697 40.800 -0.001 0.000 1.149 20 D HN 1.762 nan 8.370 nan 0.000 0.488 21 G N 0.476 109.282 108.800 0.010 0.000 2.334 21 G HA2 0.468 4.428 3.960 0.000 0.000 0.566 21 G HA3 0.468 4.428 3.960 0.000 0.000 0.566 21 G C -1.419 173.498 174.900 0.028 0.000 1.413 21 G CA -0.474 44.634 45.100 0.014 0.000 0.993 21 G HN 0.820 nan 8.290 nan 0.000 0.642 22 A N 0.236 123.076 122.820 0.033 0.000 2.269 22 A HA 0.727 5.048 4.320 0.000 0.000 0.302 22 A C 0.085 177.700 177.584 0.050 0.000 1.266 22 A CA -0.210 51.857 52.037 0.050 0.000 0.894 22 A CB 0.478 19.496 19.000 0.031 0.000 1.147 22 A HN 1.789 nan 8.150 nan 0.000 0.537 23 I N 4.050 124.667 120.570 0.078 0.000 2.420 23 I HA 0.398 4.568 4.170 0.000 0.000 0.282 23 I C -1.038 175.156 176.117 0.128 0.000 1.019 23 I CA -1.031 60.302 61.300 0.055 0.000 1.130 23 I CB 0.903 38.891 38.000 -0.020 0.000 1.262 23 I HN 0.631 nan 8.210 nan 0.000 0.454 24 L N 8.444 129.719 121.223 0.087 0.000 2.426 24 L HA 0.373 4.713 4.340 0.000 0.000 0.271 24 L C -0.798 176.125 176.870 0.089 0.000 1.169 24 L CA 0.322 55.227 54.840 0.108 0.000 0.836 24 L CB 1.312 43.404 42.059 0.055 0.000 1.112 24 L HN 0.405 nan 8.230 nan 0.000 0.465 25 V N 3.723 123.704 119.914 0.112 0.000 2.407 25 V HA 0.274 4.394 4.120 0.000 0.000 0.291 25 V C -0.821 175.203 176.094 -0.118 0.000 1.018 25 V CA -0.762 61.514 62.300 -0.040 0.000 0.842 25 V CB 1.488 33.277 31.823 -0.058 0.000 0.996 25 V HN 0.790 nan 8.190 nan 0.000 0.426 26 D N 4.323 124.641 120.400 -0.137 0.000 2.479 26 D HA 0.342 4.982 4.640 0.000 0.000 0.218 26 D C -0.495 175.811 176.300 0.010 0.000 1.131 26 D CA -0.236 53.737 54.000 -0.045 0.000 0.916 26 D CB 0.215 40.972 40.800 -0.071 0.000 1.022 26 D HN 0.298 nan 8.370 nan 0.000 0.515 27 F N 4.502 124.512 119.950 0.100 0.000 2.506 27 F HA 0.282 4.809 4.527 0.000 0.000 0.371 27 F C 0.515 176.400 175.800 0.141 0.000 1.078 27 F CA -0.252 57.803 58.000 0.093 0.000 1.195 27 F CB 0.362 39.372 39.000 0.016 0.000 1.099 27 F HN 0.356 nan 8.300 nan 0.000 0.548 28 W N 2.177 123.469 121.300 -0.013 0.000 3.165 28 W HA 0.900 5.560 4.660 0.000 0.000 0.351 28 W C -1.864 174.490 176.519 -0.276 0.000 1.164 28 W CA -2.172 55.094 57.345 -0.132 0.000 1.074 28 W CB 1.380 30.747 29.460 -0.155 0.000 1.499 28 W HN 0.600 nan 8.180 nan 0.000 0.600 29 A N 0.794 123.331 122.820 -0.472 0.000 2.512 29 A HA 0.372 4.692 4.320 0.000 0.000 0.294 29 A C 0.175 177.277 177.584 -0.804 0.000 1.054 29 A CA -0.238 51.103 52.037 -1.160 0.000 0.756 29 A CB 1.585 19.463 19.000 -1.869 0.000 1.293 29 A HN 0.682 nan 8.150 nan 0.000 0.395 30 E N 0.853 120.639 120.200 -0.691 0.000 2.284 30 E HA -0.212 4.138 4.350 0.000 0.000 0.200 30 E C 1.182 177.758 176.600 -0.040 0.000 1.008 30 E CA 2.928 59.239 56.400 -0.148 0.000 0.829 30 E CB -0.194 29.465 29.700 -0.069 0.000 0.744 30 E HN 0.835 nan 8.360 nan 0.000 0.491 31 W N -1.843 119.474 121.300 0.029 0.000 3.077 31 W HA 0.274 4.934 4.660 0.000 0.000 0.266 31 W C 0.272 176.818 176.519 0.045 0.000 1.300 31 W CA -0.591 56.772 57.345 0.030 0.000 1.586 31 W CB -0.790 28.671 29.460 0.001 0.000 1.103 31 W HN 0.031 nan 8.180 nan 0.000 0.652 32 C N 3.399 122.627 119.300 -0.120 0.000 2.223 32 C HA 0.659 5.119 4.460 0.000 0.000 0.324 32 C C 2.114 177.132 174.990 0.048 0.000 1.196 32 C CA 0.149 59.196 59.018 0.049 0.000 1.628 32 C CB -0.563 27.168 27.740 -0.015 0.000 2.229 32 C HN 0.615 nan 8.230 nan 0.000 0.486 33 G N 6.884 115.730 108.800 0.076 0.000 2.679 33 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 33 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 33 G C -0.159 174.761 174.900 0.033 0.000 1.267 33 G CA 1.357 46.490 45.100 0.054 0.000 0.799 33 G HN 0.696 nan 8.290 nan 0.000 0.606 34 P HA -0.094 nan 4.420 nan 0.000 0.221 34 P C 1.764 179.069 177.300 0.010 0.000 1.141 34 P CA 1.675 64.782 63.100 0.013 0.000 0.794 34 P CB -0.113 31.597 31.700 0.016 0.000 0.764 35 S N 1.409 117.129 115.700 0.034 0.000 2.335 35 S HA -0.135 4.335 4.470 0.000 0.000 0.216 35 S C 1.755 176.360 174.600 0.009 0.000 1.032 35 S CA 1.691 59.931 58.200 0.067 0.000 1.000 35 S CB -0.670 62.606 63.200 0.126 0.000 0.928 35 S HN 0.457 nan 8.310 nan 0.000 0.434 36 K N 0.482 120.880 120.400 -0.004 0.000 2.555 36 K HA 0.155 4.475 4.320 0.000 0.000 0.193 36 K C 1.608 178.113 176.600 -0.158 0.000 1.032 36 K CA 0.571 56.749 56.287 -0.182 0.000 1.004 36 K CB -0.200 32.228 32.500 -0.121 0.000 0.804 36 K HN 0.167 nan 8.250 nan 0.000 0.496 37 M N 1.281 120.830 119.600 -0.086 0.000 2.492 37 M HA 0.162 4.642 4.480 0.000 0.000 0.262 37 M C 1.450 177.698 176.300 -0.087 0.000 1.090 37 M CA 1.007 56.264 55.300 -0.071 0.000 1.110 37 M CB 0.091 32.669 32.600 -0.037 0.000 1.407 37 M HN 0.167 nan 8.290 nan 0.000 0.470 38 I N -1.188 119.319 120.570 -0.105 0.000 3.030 38 I HA -0.031 4.139 4.170 0.000 0.000 0.270 38 I C 2.231 178.262 176.117 -0.143 0.000 1.211 38 I CA 0.570 61.807 61.300 -0.105 0.000 1.479 38 I CB -0.746 37.200 38.000 -0.091 0.000 1.105 38 I HN 0.223 nan 8.210 nan 0.000 0.447 39 A N 2.258 124.948 122.820 -0.217 0.000 1.892 39 A HA -0.148 4.172 4.320 0.000 0.000 0.218 39 A C 0.041 177.526 177.584 -0.165 0.000 1.188 39 A CA 1.945 53.827 52.037 -0.258 0.000 0.631 39 A CB -1.890 16.877 19.000 -0.388 0.000 0.822 39 A HN 0.262 nan 8.150 nan 0.000 0.447 40 P HA -0.115 nan 4.420 nan 0.000 0.216 40 P C 1.324 178.586 177.300 -0.064 0.000 1.153 40 P CA 0.990 64.038 63.100 -0.086 0.000 0.848 40 P CB -0.148 31.509 31.700 -0.071 0.000 0.787 41 I N -1.384 119.147 120.570 -0.064 0.000 2.286 41 I HA -0.221 3.949 4.170 0.000 0.000 0.248 41 I C 2.208 178.298 176.117 -0.046 0.000 1.115 41 I CA 1.303 62.576 61.300 -0.045 0.000 1.392 41 I CB -0.816 37.157 38.000 -0.046 0.000 1.065 41 I HN -0.100 nan 8.210 nan 0.000 0.418 42 L N 0.379 121.561 121.223 -0.069 0.000 2.131 42 L HA -0.224 4.116 4.340 0.000 0.000 0.210 42 L C 2.055 178.899 176.870 -0.042 0.000 1.092 42 L CA 1.201 56.001 54.840 -0.067 0.000 0.759 42 L CB -0.725 41.278 42.059 -0.093 0.000 0.903 42 L HN 0.270 nan 8.230 nan 0.000 0.435 43 D N 0.066 120.440 120.400 -0.044 0.000 2.123 43 D HA -0.140 4.500 4.640 0.000 0.000 0.200 43 D C 2.069 178.370 176.300 0.000 0.000 0.976 43 D CA 0.972 54.958 54.000 -0.024 0.000 0.831 43 D CB -0.047 40.733 40.800 -0.034 0.000 0.974 43 D HN 0.352 nan 8.370 nan 0.000 0.469 44 E N -0.078 120.122 120.200 0.001 0.000 2.338 44 E HA -0.093 4.257 4.350 0.000 0.000 0.197 44 E C 1.590 178.224 176.600 0.057 0.000 1.007 44 E CA 0.293 56.706 56.400 0.021 0.000 0.849 44 E CB 0.280 29.989 29.700 0.015 0.000 0.774 44 E HN 0.252 nan 8.360 nan 0.000 0.506 45 I N 0.441 121.044 120.570 0.056 0.000 2.731 45 I HA -0.031 4.139 4.170 0.000 0.000 0.260 45 I C 2.438 178.651 176.117 0.160 0.000 1.138 45 I CA 0.529 61.900 61.300 0.117 0.000 1.461 45 I CB -1.224 36.764 38.000 -0.020 0.000 1.128 45 I HN -0.041 nan 8.210 nan 0.000 0.438 46 A N 1.461 124.325 122.820 0.074 0.000 1.909 46 A HA -0.314 4.006 4.320 0.000 0.000 0.221 46 A C 1.958 179.595 177.584 0.088 0.000 1.223 46 A CA 2.798 54.876 52.037 0.068 0.000 0.658 46 A CB -1.006 18.011 19.000 0.029 0.000 0.831 46 A HN 0.401 nan 8.150 nan 0.000 0.462 47 D N -0.642 119.800 120.400 0.070 0.000 2.077 47 D HA -0.074 4.566 4.640 0.000 0.000 0.196 47 D C 1.958 178.282 176.300 0.040 0.000 0.986 47 D CA 1.504 55.531 54.000 0.045 0.000 0.829 47 D CB -0.435 40.381 40.800 0.026 0.000 0.983 47 D HN 0.691 nan 8.370 nan 0.000 0.453 48 E N -0.765 119.466 120.200 0.052 0.000 2.273 48 E HA -0.190 4.160 4.350 0.000 0.000 0.198 48 E C 0.691 177.149 176.600 -0.236 0.000 1.002 48 E CA 0.819 57.181 56.400 -0.064 0.000 0.828 48 E CB -0.077 29.604 29.700 -0.031 0.000 0.747 48 E HN 0.476 nan 8.360 nan 0.000 0.491 49 Y N 0.074 120.370 120.300 -0.006 0.000 2.612 49 Y HA 0.155 4.705 4.550 0.000 0.000 0.250 49 Y C 0.438 176.334 175.900 -0.008 0.000 1.175 49 Y CA -0.408 57.688 58.100 -0.007 0.000 1.205 49 Y CB 0.528 38.985 38.460 -0.005 0.000 1.201 49 Y HN -0.092 nan 8.280 nan 0.000 0.532 50 Q N 0.907 120.756 119.800 0.082 0.000 2.359 50 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 50 Q C 0.828 176.840 176.000 0.021 0.000 1.181 50 Q CA 0.939 56.771 55.803 0.049 0.000 0.897 50 Q CB -0.209 28.546 28.738 0.029 0.000 1.424 50 Q HN 0.709 nan 8.270 nan 0.000 0.478 51 G N 3.594 112.411 108.800 0.029 0.000 2.813 51 G HA2 -0.161 3.799 3.960 0.000 0.000 0.194 51 G HA3 -0.161 3.799 3.960 0.000 0.000 0.194 51 G C 0.457 175.369 174.900 0.020 0.000 1.010 51 G CA 0.057 45.164 45.100 0.012 0.000 0.771 51 G HN 0.541 nan 8.290 nan 0.000 0.485 52 K N -0.982 119.446 120.400 0.046 0.000 2.464 52 K HA 0.698 5.018 4.320 0.000 0.000 0.206 52 K C 0.012 176.662 176.600 0.083 0.000 1.186 52 K CA 0.179 56.502 56.287 0.060 0.000 0.990 52 K CB 1.353 33.897 32.500 0.074 0.000 1.003 52 K HN 0.446 nan 8.250 nan 0.000 0.562 53 L N -0.537 120.748 121.223 0.102 0.000 2.469 53 L HA 0.549 4.889 4.340 0.000 0.000 0.256 53 L C -1.698 175.208 176.870 0.059 0.000 1.006 53 L CA -0.140 54.748 54.840 0.080 0.000 0.832 53 L CB 2.622 44.735 42.059 0.090 0.000 1.421 53 L HN -0.032 nan 8.230 nan 0.000 0.410 54 T N 2.274 116.849 114.554 0.034 0.000 3.009 54 T HA 0.404 4.754 4.350 0.000 0.000 0.346 54 T C -0.867 173.838 174.700 0.008 0.000 1.092 54 T CA -0.352 61.760 62.100 0.020 0.000 1.080 54 T CB 0.973 69.845 68.868 0.006 0.000 1.037 54 T HN 0.353 nan 8.240 nan 0.000 0.487 55 V N 2.994 122.910 119.914 0.003 0.000 2.493 55 V HA 0.475 4.595 4.120 0.000 0.000 0.292 55 V C 0.586 176.667 176.094 -0.022 0.000 1.016 55 V CA -0.104 62.187 62.300 -0.015 0.000 1.097 55 V CB 0.138 31.943 31.823 -0.029 0.000 0.947 55 V HN 0.997 nan 8.190 nan 0.000 0.479 56 A N 6.040 128.843 122.820 -0.028 0.000 2.375 56 A HA 0.601 4.921 4.320 0.000 0.000 0.291 56 A C -0.196 177.350 177.584 -0.064 0.000 1.160 56 A CA -0.887 51.129 52.037 -0.034 0.000 0.747 56 A CB 0.697 19.683 19.000 -0.023 0.000 1.170 56 A HN 0.796 nan 8.150 nan 0.000 0.458 57 K N 0.896 121.247 120.400 -0.081 0.000 2.168 57 K HA 0.620 4.940 4.320 0.000 0.000 0.258 57 K C -0.806 175.798 176.600 0.006 0.000 1.010 57 K CA -0.192 56.049 56.287 -0.077 0.000 0.929 57 K CB 1.366 33.745 32.500 -0.202 0.000 0.998 57 K HN 0.622 nan 8.250 nan 0.000 0.479 58 L N 1.823 123.109 121.223 0.104 0.000 2.528 58 L HA 0.255 4.595 4.340 0.000 0.000 0.267 58 L C -1.340 175.485 176.870 -0.075 0.000 0.961 58 L CA -0.421 54.414 54.840 -0.008 0.000 0.866 58 L CB 1.504 43.408 42.059 -0.258 0.000 1.248 58 L HN 0.682 nan 8.230 nan 0.000 0.404 59 N N 5.472 124.031 118.700 -0.235 0.000 2.521 59 N HA 0.218 4.958 4.740 0.000 0.000 0.236 59 N C 1.358 176.620 175.510 -0.415 0.000 1.067 59 N CA -0.381 52.231 53.050 -0.729 0.000 0.939 59 N CB 0.728 38.776 38.487 -0.732 0.000 1.201 59 N HN 0.799 nan 8.380 nan 0.000 0.511 60 I N 0.083 120.443 120.570 -0.350 0.000 3.001 60 I HA -0.062 4.108 4.170 0.000 0.000 0.268 60 I C 1.483 177.523 176.117 -0.129 0.000 1.267 60 I CA 0.564 61.777 61.300 -0.145 0.000 1.472 60 I CB -0.127 37.852 38.000 -0.035 0.000 1.089 60 I HN 0.414 nan 8.210 nan 0.000 0.468 61 D N 2.522 122.730 120.400 -0.320 0.000 2.218 61 D HA -0.228 4.412 4.640 0.000 0.000 0.204 61 D C 1.666 177.946 176.300 -0.032 0.000 0.976 61 D CA 1.605 55.517 54.000 -0.147 0.000 0.853 61 D CB 0.186 40.756 40.800 -0.384 0.000 0.939 61 D HN 0.821 nan 8.370 nan 0.000 0.481 62 Q N -1.175 118.564 119.800 -0.100 0.000 2.057 62 Q HA 0.214 4.554 4.340 0.000 0.000 0.216 62 Q C -0.638 175.341 176.000 -0.035 0.000 0.788 62 Q CA -0.392 55.386 55.803 -0.043 0.000 1.053 62 Q CB 0.464 29.176 28.738 -0.043 0.000 1.210 62 Q HN -0.070 nan 8.270 nan 0.000 0.455 63 N N 1.926 120.599 118.700 -0.045 0.000 2.710 63 N HA 0.154 4.894 4.740 0.000 0.000 0.244 63 N C -2.466 173.036 175.510 -0.013 0.000 1.321 63 N CA -0.758 52.275 53.050 -0.028 0.000 0.758 63 N CB 2.163 40.625 38.487 -0.043 0.000 1.284 63 N HN 0.088 nan 8.380 nan 0.000 0.530 64 P HA -0.058 nan 4.420 nan 0.000 0.213 64 P C 1.539 178.842 177.300 0.004 0.000 1.169 64 P CA 1.052 64.159 63.100 0.011 0.000 0.885 64 P CB 0.495 32.203 31.700 0.014 0.000 0.779 65 G N 0.510 109.311 108.800 0.001 0.000 2.783 65 G HA2 -0.376 3.584 3.960 0.000 0.000 0.225 65 G HA3 -0.376 3.584 3.960 0.000 0.000 0.225 65 G C 1.553 176.449 174.900 -0.006 0.000 1.191 65 G CA 2.985 48.084 45.100 -0.002 0.000 0.774 65 G HN 0.248 nan 8.290 nan 0.000 0.632 66 T N 1.961 116.499 114.554 -0.026 0.000 2.536 66 T HA -0.164 4.186 4.350 0.000 0.000 0.263 66 T C 2.731 177.482 174.700 0.085 0.000 1.115 66 T CA 2.958 65.037 62.100 -0.035 0.000 1.180 66 T CB -1.036 67.723 68.868 -0.181 0.000 0.864 66 T HN 0.665 nan 8.240 nan 0.000 0.419 67 A N 2.776 125.619 122.820 0.040 0.000 1.882 67 A HA -0.179 4.141 4.320 0.000 0.000 0.220 67 A C 0.420 177.969 177.584 -0.059 0.000 1.253 67 A CA 2.410 54.371 52.037 -0.126 0.000 0.664 67 A CB -1.997 16.927 19.000 -0.127 0.000 0.838 67 A HN 0.435 nan 8.150 nan 0.000 0.460 68 P HA -0.225 nan 4.420 nan 0.000 0.216 68 P C 1.089 178.370 177.300 -0.032 0.000 1.157 68 P CA 1.807 64.890 63.100 -0.029 0.000 0.880 68 P CB -0.137 31.549 31.700 -0.024 0.000 0.791 69 K N -1.431 118.942 120.400 -0.045 0.000 2.189 69 K HA -0.182 4.138 4.320 0.000 0.000 0.207 69 K C 1.484 177.913 176.600 -0.285 0.000 1.046 69 K CA 1.743 57.928 56.287 -0.170 0.000 0.928 69 K CB -1.141 31.225 32.500 -0.224 0.000 0.720 69 K HN 0.416 nan 8.250 nan 0.000 0.458 70 Y N -0.338 119.954 120.300 -0.013 0.000 2.555 70 Y HA 0.281 4.831 4.550 0.000 0.000 0.259 70 Y C 1.086 176.950 175.900 -0.060 0.000 1.179 70 Y CA -0.007 58.089 58.100 -0.007 0.000 1.230 70 Y CB 0.507 38.980 38.460 0.023 0.000 1.146 70 Y HN 0.225 nan 8.280 nan 0.000 0.526 71 G N 1.630 110.448 108.800 0.031 0.000 2.295 71 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 71 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 71 G C -0.116 174.762 174.900 -0.037 0.000 1.055 71 G CA 0.011 45.108 45.100 -0.006 0.000 0.922 71 G HN 0.423 nan 8.290 nan 0.000 0.503 72 I N 0.114 120.629 120.570 -0.091 0.000 2.269 72 I HA 0.314 4.484 4.170 0.000 0.000 0.293 72 I C 0.977 177.026 176.117 -0.112 0.000 1.106 72 I CA -0.447 60.754 61.300 -0.164 0.000 1.248 72 I CB 0.761 38.517 38.000 -0.407 0.000 1.444 72 I HN 0.033 nan 8.210 nan 0.000 0.497 73 R N 4.428 124.890 120.500 -0.063 0.000 3.335 73 R HA 0.492 4.832 4.340 0.000 0.000 0.337 73 R C -0.017 176.274 176.300 -0.014 0.000 1.283 73 R CA -0.381 55.701 56.100 -0.031 0.000 1.246 73 R CB 1.081 31.369 30.300 -0.021 0.000 1.464 73 R HN 0.728 nan 8.270 nan 0.000 0.607 74 G N 0.639 109.428 108.800 -0.019 0.000 2.655 74 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 74 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 74 G C -1.339 173.567 174.900 0.010 0.000 1.485 74 G CA -0.706 44.397 45.100 0.006 0.000 0.869 74 G HN 0.208 nan 8.290 nan 0.000 0.540 75 I N -0.804 119.793 120.570 0.045 0.000 2.752 75 I HA 0.742 4.912 4.170 0.000 0.000 0.295 75 I C -2.762 173.387 176.117 0.053 0.000 1.219 75 I CA -2.706 58.628 61.300 0.056 0.000 1.030 75 I CB 2.978 41.017 38.000 0.065 0.000 1.259 75 I HN 0.350 nan 8.210 nan 0.000 0.423 76 P HA 0.311 nan 4.420 nan 0.000 0.278 76 P C -0.767 176.563 177.300 0.050 0.000 1.238 76 P CA 0.018 63.160 63.100 0.071 0.000 0.794 76 P CB 1.557 33.291 31.700 0.057 0.000 0.955 77 T N 2.950 117.568 114.554 0.107 0.000 2.879 77 T HA 0.449 4.799 4.350 0.000 0.000 0.290 77 T C -0.145 174.676 174.700 0.201 0.000 0.993 77 T CA -0.418 61.729 62.100 0.079 0.000 0.975 77 T CB 0.685 69.554 68.868 0.003 0.000 0.981 77 T HN 0.219 nan 8.240 nan 0.000 0.439 78 L N 3.685 124.943 121.223 0.058 0.000 2.295 78 L HA 0.582 4.922 4.340 0.000 0.000 0.285 78 L C -1.057 175.867 176.870 0.091 0.000 1.035 78 L CA -1.002 53.877 54.840 0.065 0.000 0.806 78 L CB 1.207 43.216 42.059 -0.083 0.000 1.214 78 L HN 0.336 nan 8.230 nan 0.000 0.426 79 L N 4.572 125.893 121.223 0.165 0.000 2.319 79 L HA 0.406 4.746 4.340 0.000 0.000 0.281 79 L C -0.569 176.315 176.870 0.023 0.000 1.005 79 L CA -0.234 54.626 54.840 0.032 0.000 0.828 79 L CB 1.637 43.707 42.059 0.019 0.000 1.227 79 L HN 0.348 nan 8.230 nan 0.000 0.415 80 L N 4.697 125.919 121.223 -0.002 0.000 2.259 80 L HA 0.530 4.870 4.340 0.000 0.000 0.288 80 L C -0.850 175.960 176.870 -0.101 0.000 1.051 80 L CA 0.312 55.171 54.840 0.033 0.000 0.824 80 L CB -0.130 41.941 42.059 0.019 0.000 1.206 80 L HN 0.245 nan 8.230 nan 0.000 0.429 81 F N 4.159 124.121 119.950 0.020 0.000 2.377 81 F HA 0.520 5.047 4.527 0.000 0.000 0.328 81 F C 0.493 176.290 175.800 -0.006 0.000 1.094 81 F CA -0.277 57.728 58.000 0.008 0.000 1.093 81 F CB 1.153 40.141 39.000 -0.021 0.000 1.214 81 F HN 0.292 nan 8.300 nan 0.000 0.518 82 K N 2.471 122.993 120.400 0.204 0.000 2.705 82 K HA 0.198 4.518 4.320 0.000 0.000 0.238 82 K C -1.104 175.559 176.600 0.106 0.000 0.996 82 K CA -0.679 55.673 56.287 0.107 0.000 1.007 82 K CB 0.887 33.420 32.500 0.054 0.000 1.206 82 K HN 0.621 nan 8.250 nan 0.000 0.488 83 N N 1.404 120.151 118.700 0.079 0.000 2.771 83 N HA -0.143 4.597 4.740 0.000 0.000 0.249 83 N C 0.113 175.666 175.510 0.073 0.000 1.069 83 N CA 1.198 54.279 53.050 0.051 0.000 0.688 83 N CB -1.018 37.495 38.487 0.044 0.000 0.928 83 N HN 1.097 nan 8.380 nan 0.000 0.551 84 G N 0.112 108.954 108.800 0.070 0.000 2.370 84 G HA2 -0.163 3.798 3.960 0.000 0.000 0.293 84 G HA3 -0.163 3.798 3.960 0.000 0.000 0.293 84 G C -0.343 174.720 174.900 0.273 0.000 0.992 84 G CA 1.052 46.197 45.100 0.074 0.000 1.247 84 G HN 0.756 nan 8.290 nan 0.000 0.505 85 E N -0.636 119.854 120.200 0.485 0.000 2.406 85 E HA 0.407 4.757 4.350 0.000 0.000 0.297 85 E C -0.069 176.653 176.600 0.203 0.000 0.917 85 E CA -0.684 55.930 56.400 0.356 0.000 0.795 85 E CB 1.427 31.235 29.700 0.179 0.000 1.285 85 E HN 0.502 nan 8.360 nan 0.000 0.400 86 V N 4.389 124.302 119.914 -0.000 0.000 2.450 86 V HA 0.322 4.442 4.120 0.000 0.000 0.281 86 V C 1.092 177.095 176.094 -0.151 0.000 1.019 86 V CA 1.178 63.229 62.300 -0.414 0.000 1.062 86 V CB 0.532 32.178 31.823 -0.294 0.000 0.979 86 V HN 0.855 nan 8.190 nan 0.000 0.477 87 A N 4.188 126.915 122.820 -0.156 0.000 2.140 87 A HA 0.792 5.112 4.320 0.000 0.000 0.209 87 A C 0.904 178.463 177.584 -0.042 0.000 1.181 87 A CA 0.730 52.729 52.037 -0.062 0.000 0.824 87 A CB 0.344 19.317 19.000 -0.045 0.000 0.879 87 A HN 1.280 nan 8.150 nan 0.000 0.480 88 A N -1.039 121.760 122.820 -0.035 0.000 2.594 88 A HA 0.611 4.931 4.320 0.000 0.000 0.296 88 A C -0.570 177.129 177.584 0.193 0.000 1.056 88 A CA 0.198 52.294 52.037 0.098 0.000 0.693 88 A CB 0.369 19.425 19.000 0.093 0.000 1.278 88 A HN 0.883 nan 8.150 nan 0.000 0.408 89 T N -0.384 114.278 114.554 0.181 0.000 2.933 89 T HA 0.787 5.137 4.350 0.000 0.000 0.305 89 T C -1.096 173.509 174.700 -0.158 0.000 1.092 89 T CA -0.827 61.292 62.100 0.032 0.000 1.008 89 T CB 2.046 70.900 68.868 -0.023 0.000 1.102 89 T HN 0.631 nan 8.240 nan 0.000 0.469 90 K N 2.235 122.395 120.400 -0.401 0.000 2.345 90 K HA 0.649 4.969 4.320 0.000 0.000 0.255 90 K C -1.314 175.133 176.600 -0.254 0.000 0.934 90 K CA -0.695 55.299 56.287 -0.489 0.000 0.801 90 K CB 2.215 34.117 32.500 -0.997 0.000 1.137 90 K HN 0.657 nan 8.250 nan 0.000 0.424 91 V N 2.021 121.836 119.914 -0.165 0.000 2.667 91 V HA 0.711 4.831 4.120 0.000 0.000 0.308 91 V C 0.531 176.578 176.094 -0.078 0.000 1.048 91 V CA 0.080 62.323 62.300 -0.095 0.000 0.928 91 V CB 1.096 32.882 31.823 -0.063 0.000 1.004 91 V HN 1.043 nan 8.190 nan 0.000 0.444 92 G N 2.756 111.527 108.800 -0.048 0.000 2.796 92 G HA2 0.277 4.237 3.960 0.000 0.000 0.571 92 G HA3 0.277 4.237 3.960 0.000 0.000 0.571 92 G C -0.048 174.826 174.900 -0.043 0.000 1.370 92 G CA -0.166 44.914 45.100 -0.033 0.000 0.856 92 G HN 1.595 nan 8.290 nan 0.000 0.538 93 A N -0.771 122.031 122.820 -0.029 0.000 2.327 93 A HA 0.989 5.309 4.320 0.000 0.000 0.255 93 A C 0.310 177.869 177.584 -0.043 0.000 1.099 93 A CA 1.331 53.349 52.037 -0.033 0.000 0.801 93 A CB 0.424 19.413 19.000 -0.019 0.000 1.062 93 A HN 2.524 nan 8.150 nan 0.000 0.496 94 L N -2.649 118.550 121.223 -0.041 0.000 3.079 94 L HA 0.632 4.973 4.340 0.000 0.000 0.278 94 L C -0.137 176.716 176.870 -0.027 0.000 1.026 94 L CA -0.509 54.308 54.840 -0.038 0.000 0.963 94 L CB 0.639 42.664 42.059 -0.056 0.000 1.526 94 L HN 0.850 nan 8.230 nan 0.000 0.397 95 S N -1.090 114.601 115.700 -0.016 0.000 2.672 95 S HA 0.480 4.950 4.470 0.000 0.000 0.276 95 S C 0.799 175.398 174.600 -0.001 0.000 1.207 95 S CA 0.005 58.200 58.200 -0.007 0.000 1.002 95 S CB 1.550 64.750 63.200 0.000 0.000 0.998 95 S HN 0.941 nan 8.310 nan 0.000 0.542 96 K N 1.162 121.564 120.400 0.003 0.000 2.113 96 K HA -0.131 4.189 4.320 0.000 0.000 0.208 96 K C 1.938 178.557 176.600 0.031 0.000 1.047 96 K CA 1.721 58.016 56.287 0.013 0.000 0.928 96 K CB -1.099 31.412 32.500 0.018 0.000 0.716 96 K HN 0.844 nan 8.250 nan 0.000 0.446 97 G N 0.221 109.039 108.800 0.030 0.000 2.403 97 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 97 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 97 G C 1.184 176.112 174.900 0.047 0.000 1.154 97 G CA 0.386 45.510 45.100 0.041 0.000 0.784 97 G HN 0.411 nan 8.290 nan 0.000 0.538 98 Q N -0.693 119.127 119.800 0.034 0.000 2.230 98 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 98 Q C 2.338 178.379 176.000 0.068 0.000 0.963 98 Q CA 0.555 56.382 55.803 0.040 0.000 0.866 98 Q CB -0.090 28.655 28.738 0.012 0.000 0.931 98 Q HN 0.441 nan 8.270 nan 0.000 0.452 99 L N 0.900 122.155 121.223 0.052 0.000 2.131 99 L HA -0.058 4.282 4.340 0.000 0.000 0.206 99 L C 1.676 178.606 176.870 0.101 0.000 1.087 99 L CA 1.752 56.639 54.840 0.080 0.000 0.767 99 L CB -0.057 42.009 42.059 0.011 0.000 0.917 99 L HN -0.107 nan 8.230 nan 0.000 0.441 100 K N -0.362 120.081 120.400 0.071 0.000 2.211 100 K HA -0.176 4.144 4.320 0.000 0.000 0.203 100 K C 1.948 178.618 176.600 0.117 0.000 1.050 100 K CA 1.291 57.641 56.287 0.104 0.000 0.945 100 K CB -0.053 32.545 32.500 0.163 0.000 0.732 100 K HN 0.527 nan 8.250 nan 0.000 0.451 101 E N 0.578 120.843 120.200 0.108 0.000 2.152 101 E HA -0.181 4.169 4.350 0.000 0.000 0.192 101 E C 1.758 178.428 176.600 0.116 0.000 0.983 101 E CA 0.700 57.158 56.400 0.098 0.000 0.818 101 E CB -0.052 29.701 29.700 0.088 0.000 0.758 101 E HN 0.326 nan 8.360 nan 0.000 0.467 102 F N 1.123 121.065 119.950 -0.012 0.000 2.128 102 F HA -0.066 4.461 4.527 0.000 0.000 0.295 102 F C 1.889 177.672 175.800 -0.029 0.000 1.100 102 F CA 1.055 59.039 58.000 -0.025 0.000 1.260 102 F CB 0.005 38.980 39.000 -0.042 0.000 1.009 102 F HN -0.034 nan 8.300 nan 0.000 0.476 103 L N 0.191 121.268 121.223 -0.243 0.000 2.056 103 L HA -0.191 4.149 4.340 0.000 0.000 0.207 103 L C 1.893 178.681 176.870 -0.136 0.000 1.078 103 L CA 1.404 56.041 54.840 -0.339 0.000 0.749 103 L CB -0.836 41.005 42.059 -0.365 0.000 0.901 103 L HN 0.078 nan 8.230 nan 0.000 0.433 104 D N 0.241 120.646 120.400 0.009 0.000 2.219 104 D HA -0.111 4.529 4.640 0.000 0.000 0.205 104 D C 2.157 178.443 176.300 -0.023 0.000 0.970 104 D CA 1.201 55.230 54.000 0.047 0.000 0.851 104 D CB 0.005 40.854 40.800 0.081 0.000 0.943 104 D HN 0.300 nan 8.370 nan 0.000 0.488 105 A N 0.613 123.391 122.820 -0.070 0.000 1.897 105 A HA -0.123 4.197 4.320 0.000 0.000 0.215 105 A C 1.932 179.450 177.584 -0.110 0.000 1.181 105 A CA 1.127 53.122 52.037 -0.070 0.000 0.620 105 A CB -0.078 18.894 19.000 -0.048 0.000 0.821 105 A HN 0.141 nan 8.150 nan 0.000 0.443 106 N N -0.651 117.922 118.700 -0.211 0.000 2.530 106 N HA -0.003 4.737 4.740 0.000 0.000 0.216 106 N C 1.478 176.905 175.510 -0.137 0.000 1.031 106 N CA 0.821 53.753 53.050 -0.197 0.000 1.063 106 N CB -0.906 37.386 38.487 -0.325 0.000 1.346 106 N HN 0.247 nan 8.380 nan 0.000 0.515 107 L N 1.802 122.926 121.223 -0.164 0.000 2.386 107 L HA -0.124 4.216 4.340 0.000 0.000 0.220 107 L C 0.872 177.730 176.870 -0.020 0.000 1.115 107 L CA 0.806 55.602 54.840 -0.073 0.000 0.780 107 L CB -0.938 41.094 42.059 -0.045 0.000 0.902 107 L HN 0.185 nan 8.230 nan 0.000 0.442 108 A N 0.000 122.807 122.820 -0.022 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 108 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486