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 1hpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.400 120.216 119.800 0.026 0.000 2.293 2 Q HA 0.703 5.044 4.340 0.003 0.000 0.261 2 Q C -1.044 174.974 176.000 0.029 0.000 0.960 2 Q CA -0.623 55.195 55.803 0.024 0.000 0.882 2 Q CB 0.945 29.699 28.738 0.028 0.000 1.275 2 Q HN 0.322 nan 8.270 nan 0.000 0.445 3 I N 3.518 124.100 120.570 0.020 0.000 2.436 3 I HA 0.269 4.441 4.170 0.003 0.000 0.289 3 I C 0.163 176.285 176.117 0.008 0.000 1.010 3 I CA -0.837 60.476 61.300 0.023 0.000 1.098 3 I CB 2.034 40.043 38.000 0.015 0.000 1.266 3 I HN 0.707 nan 8.210 nan 0.000 0.434 4 T N 3.766 118.339 114.554 0.032 0.000 2.882 4 T HA 0.460 4.811 4.350 0.003 0.000 0.287 4 T C 0.364 175.015 174.700 -0.083 0.000 1.014 4 T CA -0.613 61.475 62.100 -0.019 0.000 1.049 4 T CB 1.297 70.255 68.868 0.150 0.000 1.001 4 T HN 0.458 nan 8.240 nan 0.000 0.525 5 L N 1.004 122.061 121.223 -0.276 0.000 2.912 5 L HA 0.323 4.664 4.340 0.003 0.000 0.240 5 L C 0.781 177.518 176.870 -0.222 0.000 1.262 5 L CA -0.562 54.143 54.840 -0.224 0.000 1.058 5 L CB -0.437 41.481 42.059 -0.234 0.000 1.383 5 L HN 0.785 nan 8.230 nan 0.000 0.512 6 W N 0.067 121.362 121.300 -0.009 0.000 2.584 6 W HA -0.031 4.631 4.660 0.002 0.000 0.264 6 W C 1.111 177.625 176.519 -0.009 0.000 1.264 6 W CA -0.063 57.276 57.345 -0.009 0.000 1.306 6 W CB 0.216 29.673 29.460 -0.006 0.000 1.110 6 W HN -0.151 nan 8.180 nan 0.000 0.606 7 K N -0.122 120.394 120.400 0.192 0.000 2.400 7 K HA 0.450 4.771 4.320 0.003 0.000 0.246 7 K C -0.387 176.247 176.600 0.057 0.000 0.995 7 K CA -1.238 55.117 56.287 0.113 0.000 0.840 7 K CB 1.543 34.106 32.500 0.104 0.000 1.293 7 K HN -0.162 nan 8.250 nan 0.000 0.445 8 R N 2.567 123.090 120.500 0.037 0.000 2.480 8 R HA 0.071 4.412 4.340 0.003 0.000 0.303 8 R C -1.964 174.346 176.300 0.016 0.000 0.985 8 R CA -1.015 55.095 56.100 0.017 0.000 1.051 8 R CB 0.042 30.350 30.300 0.013 0.000 0.935 8 R HN 0.406 nan 8.270 nan 0.000 0.410 9 P HA 0.055 nan 4.420 nan 0.000 0.263 9 P C -0.731 176.574 177.300 0.008 0.000 1.601 9 P CA 0.214 63.319 63.100 0.008 0.000 1.161 9 P CB 0.221 31.919 31.700 -0.003 0.000 1.730 10 L N 4.178 125.409 121.223 0.013 0.000 2.275 10 L HA 0.462 4.803 4.340 0.003 0.000 0.288 10 L C 0.955 177.833 176.870 0.013 0.000 1.046 10 L CA -0.867 53.980 54.840 0.011 0.000 0.805 10 L CB 1.619 43.685 42.059 0.011 0.000 1.193 10 L HN 0.165 nan 8.230 nan 0.000 0.426 11 V N -0.472 119.449 119.914 0.012 0.000 3.158 11 V HA 0.691 4.813 4.120 0.003 0.000 0.315 11 V C -0.110 175.992 176.094 0.013 0.000 1.148 11 V CA -0.634 61.676 62.300 0.016 0.000 1.042 11 V CB 1.988 33.823 31.823 0.021 0.000 1.101 11 V HN 0.642 nan 8.190 nan 0.000 0.448 12 T N 3.417 117.981 114.554 0.015 0.000 2.758 12 T HA 0.705 5.057 4.350 0.003 0.000 0.285 12 T C -0.150 174.558 174.700 0.012 0.000 0.981 12 T CA -0.033 62.074 62.100 0.011 0.000 0.965 12 T CB 0.682 69.555 68.868 0.009 0.000 0.927 12 T HN 0.968 nan 8.240 nan 0.000 0.448 13 I N -0.807 119.768 120.570 0.007 0.000 2.562 13 I HA 0.831 5.003 4.170 0.003 0.000 0.301 13 I C -0.442 175.676 176.117 0.001 0.000 1.003 13 I CA -1.075 60.229 61.300 0.008 0.000 1.127 13 I CB 1.914 39.917 38.000 0.005 0.000 1.304 13 I HN 0.305 nan 8.210 nan 0.000 0.446 14 K N 6.897 127.298 120.400 0.001 0.000 2.339 14 K HA 0.675 4.997 4.320 0.003 0.000 0.264 14 K C -1.326 175.269 176.600 -0.009 0.000 0.986 14 K CA -0.484 55.800 56.287 -0.005 0.000 0.866 14 K CB 0.931 33.429 32.500 -0.004 0.000 1.103 14 K HN 0.731 nan 8.250 nan 0.000 0.441 15 I N 1.866 122.426 120.570 -0.017 0.000 2.656 15 I HA 0.527 4.699 4.170 0.003 0.000 0.292 15 I C 0.737 176.832 176.117 -0.037 0.000 1.144 15 I CA 0.158 61.442 61.300 -0.027 0.000 1.038 15 I CB 1.925 39.906 38.000 -0.032 0.000 1.244 15 I HN 0.927 nan 8.210 nan 0.000 0.420 16 G N 4.585 113.358 108.800 -0.044 0.000 2.321 16 G HA2 -0.142 3.820 3.960 0.003 0.000 0.287 16 G HA3 -0.142 3.820 3.960 0.003 0.000 0.287 16 G C 1.063 175.941 174.900 -0.037 0.000 1.018 16 G CA 0.683 45.752 45.100 -0.051 0.000 0.855 16 G HN 2.151 nan 8.290 nan 0.000 0.507 17 G N -2.338 106.447 108.800 -0.026 0.000 2.176 17 G HA2 -0.214 3.748 3.960 0.003 0.000 0.253 17 G HA3 -0.214 3.748 3.960 0.003 0.000 0.253 17 G C 0.139 175.028 174.900 -0.019 0.000 0.979 17 G CA 1.087 46.175 45.100 -0.020 0.000 0.641 17 G HN 1.189 nan 8.290 nan 0.000 0.530 18 Q N -0.543 119.244 119.800 -0.022 0.000 2.345 18 Q HA 0.743 5.085 4.340 0.003 0.000 0.268 18 Q C 0.049 176.039 176.000 -0.016 0.000 1.054 18 Q CA -0.846 54.945 55.803 -0.019 0.000 0.835 18 Q CB 2.090 30.814 28.738 -0.024 0.000 1.339 18 Q HN 0.273 nan 8.270 nan 0.000 0.447 19 L N 2.005 123.221 121.223 -0.013 0.000 2.334 19 L HA 0.567 4.909 4.340 0.003 0.000 0.277 19 L C -0.336 176.528 176.870 -0.010 0.000 1.075 19 L CA -0.307 54.528 54.840 -0.009 0.000 0.804 19 L CB 0.870 42.925 42.059 -0.007 0.000 1.174 19 L HN 0.505 nan 8.230 nan 0.000 0.438 20 K N 1.909 122.304 120.400 -0.008 0.000 2.551 20 K HA 0.329 4.651 4.320 0.003 0.000 0.269 20 K C -1.331 175.267 176.600 -0.004 0.000 0.949 20 K CA -0.868 55.414 56.287 -0.008 0.000 0.849 20 K CB 2.955 35.448 32.500 -0.012 0.000 1.411 20 K HN 0.622 nan 8.250 nan 0.000 0.432 21 E N 0.869 121.067 120.200 -0.003 0.000 2.222 21 E HA 0.781 5.133 4.350 0.003 0.000 0.272 21 E C -1.056 175.544 176.600 -0.001 0.000 0.982 21 E CA -1.074 55.327 56.400 0.000 0.000 0.842 21 E CB 1.889 31.590 29.700 0.002 0.000 1.144 21 E HN 0.549 nan 8.360 nan 0.000 0.397 22 A N 1.925 124.745 122.820 0.001 0.000 2.593 22 A HA 0.563 4.884 4.320 0.003 0.000 0.290 22 A C -1.780 175.804 177.584 0.000 0.000 1.126 22 A CA -0.873 51.163 52.037 -0.001 0.000 0.695 22 A CB 1.572 20.572 19.000 -0.001 0.000 1.290 22 A HN 0.506 nan 8.150 nan 0.000 0.414 23 L N 0.606 121.827 121.223 -0.003 0.000 2.307 23 L HA 0.604 4.946 4.340 0.003 0.000 0.284 23 L C -0.884 175.982 176.870 -0.006 0.000 1.023 23 L CA -0.359 54.478 54.840 -0.004 0.000 0.810 23 L CB 1.070 43.125 42.059 -0.007 0.000 1.231 23 L HN 0.582 nan 8.230 nan 0.000 0.423 24 L N 4.842 126.062 121.223 -0.006 0.000 2.325 24 L HA 0.318 4.660 4.340 0.003 0.000 0.284 24 L C -0.447 176.415 176.870 -0.014 0.000 1.089 24 L CA -0.094 54.741 54.840 -0.009 0.000 0.836 24 L CB 0.515 42.569 42.059 -0.008 0.000 1.184 24 L HN 0.561 nan 8.230 nan 0.000 0.444 25 D N 2.114 122.505 120.400 -0.014 0.000 2.453 25 D HA 0.102 4.743 4.640 0.003 0.000 0.238 25 D C 1.084 177.374 176.300 -0.018 0.000 1.088 25 D CA -0.376 53.612 54.000 -0.019 0.000 0.854 25 D CB 1.755 42.544 40.800 -0.019 0.000 1.076 25 D HN 0.593 nan 8.370 nan 0.000 0.533 26 T N 0.076 114.618 114.554 -0.020 0.000 3.085 26 T HA 0.052 4.404 4.350 0.003 0.000 0.263 26 T C 1.726 176.417 174.700 -0.016 0.000 1.127 26 T CA 0.795 62.886 62.100 -0.015 0.000 1.103 26 T CB 0.091 68.951 68.868 -0.013 0.000 0.921 26 T HN 0.307 nan 8.240 nan 0.000 0.510 27 G N 1.143 109.930 108.800 -0.022 0.000 2.464 27 G HA2 0.404 4.365 3.960 0.003 0.000 0.217 27 G HA3 0.404 4.365 3.960 0.003 0.000 0.217 27 G C 0.653 175.539 174.900 -0.023 0.000 1.138 27 G CA 0.135 45.220 45.100 -0.024 0.000 0.793 27 G HN 0.833 nan 8.290 nan 0.000 0.539 28 A N 0.572 123.379 122.820 -0.022 0.000 2.331 28 A HA 0.493 4.815 4.320 0.003 0.000 0.283 28 A C 0.829 178.405 177.584 -0.013 0.000 1.142 28 A CA -0.293 51.732 52.037 -0.021 0.000 0.812 28 A CB 0.662 19.649 19.000 -0.022 0.000 1.074 28 A HN 0.092 nan 8.150 nan 0.000 0.497 29 D N 1.637 122.030 120.400 -0.012 0.000 2.084 29 D HA -0.041 4.600 4.640 0.003 0.000 0.196 29 D C 0.197 176.498 176.300 0.002 0.000 0.985 29 D CA 1.716 55.714 54.000 -0.003 0.000 0.826 29 D CB -0.105 40.694 40.800 -0.001 0.000 0.978 29 D HN 0.764 nan 8.370 nan 0.000 0.456 30 D N -1.103 119.299 120.400 0.003 0.000 2.564 30 D HA 0.358 5.000 4.640 0.003 0.000 0.273 30 D C -0.492 175.813 176.300 0.009 0.000 1.192 30 D CA -0.355 53.652 54.000 0.012 0.000 1.080 30 D CB 0.952 41.764 40.800 0.020 0.000 1.160 30 D HN -0.271 nan 8.370 nan 0.000 0.607 31 T N 0.381 114.945 114.554 0.016 0.000 2.770 31 T HA 0.497 4.849 4.350 0.003 0.000 0.283 31 T C -0.899 173.810 174.700 0.016 0.000 0.988 31 T CA -0.585 61.523 62.100 0.013 0.000 0.957 31 T CB 0.902 69.780 68.868 0.016 0.000 0.930 31 T HN 0.040 nan 8.240 nan 0.000 0.443 32 V N 5.627 125.546 119.914 0.007 0.000 2.378 32 V HA 0.494 4.615 4.120 0.003 0.000 0.288 32 V C -0.291 175.804 176.094 0.001 0.000 1.016 32 V CA -0.889 61.415 62.300 0.007 0.000 0.840 32 V CB 1.247 33.069 31.823 -0.000 0.000 0.994 32 V HN 0.734 nan 8.190 nan 0.000 0.431 33 I N 3.575 124.145 120.570 0.001 0.000 2.607 33 I HA 0.418 4.589 4.170 0.003 0.000 0.305 33 I C 0.723 176.832 176.117 -0.014 0.000 0.995 33 I CA -0.574 60.720 61.300 -0.010 0.000 1.148 33 I CB 2.187 40.176 38.000 -0.018 0.000 1.323 33 I HN 0.854 nan 8.210 nan 0.000 0.461 34 E N 2.937 123.125 120.200 -0.019 0.000 2.408 34 E HA 0.009 4.360 4.350 0.003 0.000 0.259 34 E C -0.342 176.241 176.600 -0.028 0.000 1.110 34 E CA -0.507 55.880 56.400 -0.021 0.000 0.929 34 E CB 0.585 30.274 29.700 -0.020 0.000 0.971 34 E HN 0.456 nan 8.360 nan 0.000 0.438 35 E N 1.979 122.161 120.200 -0.030 0.000 2.729 35 E HA -0.041 4.311 4.350 0.003 0.000 0.246 35 E C -0.334 176.241 176.600 -0.042 0.000 0.984 35 E CA 0.772 57.148 56.400 -0.039 0.000 0.951 35 E CB 0.042 29.720 29.700 -0.037 0.000 0.914 35 E HN 0.501 nan 8.360 nan 0.000 0.509 36 M N 1.245 120.811 119.600 -0.056 0.000 2.813 36 M HA 0.439 4.920 4.480 0.003 0.000 0.270 36 M C -0.991 175.260 176.300 -0.082 0.000 1.267 36 M CA -1.006 54.256 55.300 -0.063 0.000 0.822 36 M CB 1.844 34.403 32.600 -0.069 0.000 1.671 36 M HN 0.152 nan 8.290 nan 0.000 0.468 37 S N 1.136 116.792 115.700 -0.074 0.000 2.422 37 S HA 0.737 5.209 4.470 0.003 0.000 0.298 37 S C -1.044 173.478 174.600 -0.131 0.000 1.118 37 S CA -0.620 57.538 58.200 -0.070 0.000 1.083 37 S CB 0.014 63.197 63.200 -0.028 0.000 0.971 37 S HN 0.546 nan 8.310 nan 0.000 0.478 38 L N 6.456 127.538 121.223 -0.234 0.000 2.354 38 L HA 0.627 4.969 4.340 0.003 0.000 0.269 38 L C -1.950 174.810 176.870 -0.184 0.000 1.005 38 L CA -1.994 52.641 54.840 -0.342 0.000 0.819 38 L CB 2.347 43.946 42.059 -0.766 0.000 1.311 38 L HN 0.505 nan 8.230 nan 0.000 0.423 39 P HA 0.576 nan 4.420 nan 0.000 0.282 39 P C -0.246 177.141 177.300 0.144 0.000 1.249 39 P CA 0.033 63.165 63.100 0.054 0.000 0.806 39 P CB 1.919 33.637 31.700 0.030 0.000 0.984 40 G N -0.662 108.268 108.800 0.217 0.000 2.318 40 G HA2 0.406 4.368 3.960 0.003 0.000 0.367 40 G HA3 0.406 4.368 3.960 0.003 0.000 0.367 40 G C -0.962 174.116 174.900 0.297 0.000 1.260 40 G CA -0.297 44.950 45.100 0.245 0.000 1.055 40 G HN 0.714 nan 8.290 nan 0.000 0.484 41 R N -0.884 119.736 120.500 0.200 0.000 2.873 41 R HA 0.935 5.276 4.340 0.003 0.000 0.264 41 R C -0.128 176.153 176.300 -0.031 0.000 1.026 41 R CA 0.137 56.224 56.100 -0.023 0.000 1.002 41 R CB 1.314 31.543 30.300 -0.120 0.000 1.174 41 R HN 2.027 nan 8.270 nan 0.000 0.488 42 W N -2.152 119.017 121.300 -0.218 0.000 3.137 42 W HA 0.744 5.406 4.660 0.003 0.000 0.324 42 W C -0.829 175.554 176.519 -0.227 0.000 1.253 42 W CA -0.743 56.375 57.345 -0.377 0.000 1.183 42 W CB 0.697 29.604 29.460 -0.922 0.000 1.424 42 W HN 0.977 nan 8.180 nan 0.000 0.566 43 K N 2.642 123.084 120.400 0.071 0.000 2.221 43 K HA 0.679 5.000 4.320 0.003 0.000 0.258 43 K C -2.827 173.930 176.600 0.262 0.000 0.944 43 K CA -1.629 54.684 56.287 0.043 0.000 0.823 43 K CB 1.331 33.830 32.500 -0.001 0.000 1.113 43 K HN 0.341 nan 8.250 nan 0.000 0.431 44 P HA 0.330 nan 4.420 nan 0.000 0.278 44 P C -1.112 176.266 177.300 0.129 0.000 1.238 44 P CA -0.089 63.175 63.100 0.272 0.000 0.794 44 P CB 0.941 32.824 31.700 0.303 0.000 0.955 45 K N 1.261 121.718 120.400 0.094 0.000 2.571 45 K HA 0.641 4.962 4.320 0.003 0.000 0.289 45 K C -1.157 175.493 176.600 0.084 0.000 1.028 45 K CA -1.037 55.296 56.287 0.078 0.000 0.895 45 K CB 1.379 33.923 32.500 0.073 0.000 1.534 45 K HN 0.234 nan 8.250 nan 0.000 0.421 46 M N 2.857 122.523 119.600 0.110 0.000 2.190 46 M HA 0.406 4.887 4.480 0.003 0.000 0.312 46 M C -0.501 175.957 176.300 0.263 0.000 0.990 46 M CA -0.782 54.626 55.300 0.181 0.000 0.927 46 M CB 1.276 33.986 32.600 0.183 0.000 1.571 46 M HN 0.687 nan 8.290 nan 0.000 0.427 47 I N -0.274 120.404 120.570 0.180 0.000 2.525 47 I HA 0.991 5.163 4.170 0.003 0.000 0.301 47 I C 0.141 176.165 176.117 -0.154 0.000 0.992 47 I CA -0.672 60.660 61.300 0.054 0.000 1.162 47 I CB 1.806 39.803 38.000 -0.006 0.000 1.332 47 I HN 0.660 nan 8.210 nan 0.000 0.458 48 G N 2.145 110.613 108.800 -0.553 0.000 2.511 48 G HA2 0.783 4.745 3.960 0.003 0.000 0.318 48 G HA3 0.783 4.745 3.960 0.003 0.000 0.318 48 G C -0.618 173.967 174.900 -0.525 0.000 1.210 48 G CA -0.486 43.934 45.100 -1.133 0.000 0.969 48 G HN 1.079 nan 8.290 nan 0.000 0.484 49 G N -0.953 107.602 108.800 -0.408 0.000 2.896 49 G HA2 0.433 4.395 3.960 0.003 0.000 0.247 49 G HA3 0.433 4.395 3.960 0.003 0.000 0.247 49 G C -1.074 173.733 174.900 -0.156 0.000 1.187 49 G CA -0.670 44.301 45.100 -0.215 0.000 0.837 49 G HN 0.530 nan 8.290 nan 0.000 0.559 50 I N 2.099 122.611 120.570 -0.096 0.000 2.363 50 I HA 0.421 4.593 4.170 0.003 0.000 0.292 50 I C 1.436 177.524 176.117 -0.048 0.000 1.075 50 I CA 1.645 62.909 61.300 -0.061 0.000 1.333 50 I CB -0.019 37.954 38.000 -0.045 0.000 1.415 50 I HN 1.235 nan 8.210 nan 0.000 0.502 51 G N 4.590 113.370 108.800 -0.032 0.000 2.339 51 G HA2 -0.043 3.918 3.960 0.003 0.000 0.209 51 G HA3 -0.043 3.918 3.960 0.003 0.000 0.209 51 G C 0.435 175.342 174.900 0.011 0.000 1.015 51 G CA 0.086 45.180 45.100 -0.010 0.000 0.635 51 G HN 1.315 nan 8.290 nan 0.000 0.499 52 G N -1.110 107.683 108.800 -0.012 0.000 2.332 52 G HA2 0.499 4.461 3.960 0.003 0.000 0.265 52 G HA3 0.499 4.461 3.960 0.003 0.000 0.265 52 G C -1.193 173.685 174.900 -0.037 0.000 1.329 52 G CA -0.161 44.978 45.100 0.064 0.000 0.949 52 G HN 0.906 nan 8.290 nan 0.000 0.476 53 F N 0.818 120.768 119.950 0.000 0.000 2.470 53 F HA 0.805 5.332 4.527 -0.000 0.000 0.329 53 F C 0.961 176.761 175.800 -0.001 0.000 1.072 53 F CA -0.685 57.316 58.000 0.001 0.000 0.989 53 F CB 1.817 40.818 39.000 0.002 0.000 1.193 53 F HN 0.577 nan 8.300 nan 0.000 0.481 54 I N -0.543 120.127 120.570 0.166 0.000 2.689 54 I HA 0.551 4.722 4.170 0.003 0.000 0.299 54 I C -0.936 175.240 176.117 0.099 0.000 1.059 54 I CA -1.139 60.219 61.300 0.097 0.000 1.055 54 I CB 2.125 40.148 38.000 0.039 0.000 1.243 54 I HN 0.455 nan 8.210 nan 0.000 0.425 55 K N 4.232 124.670 120.400 0.064 0.000 2.174 55 K HA 0.677 4.999 4.320 0.003 0.000 0.275 55 K C -0.800 175.809 176.600 0.016 0.000 1.015 55 K CA -0.478 55.837 56.287 0.047 0.000 0.933 55 K CB 1.446 33.964 32.500 0.030 0.000 1.025 55 K HN 0.695 nan 8.250 nan 0.000 0.463 56 V N 0.471 120.390 119.914 0.009 0.000 3.206 56 V HA 0.612 4.734 4.120 0.003 0.000 0.305 56 V C -1.447 174.613 176.094 -0.057 0.000 1.257 56 V CA -1.342 60.942 62.300 -0.026 0.000 1.057 56 V CB 1.840 33.667 31.823 0.006 0.000 1.075 56 V HN 0.773 nan 8.190 nan 0.000 0.443 57 R N 1.429 121.846 120.500 -0.139 0.000 2.310 57 R HA 0.510 4.851 4.340 0.003 0.000 0.324 57 R C -0.550 175.669 176.300 -0.133 0.000 0.955 57 R CA -0.374 55.568 56.100 -0.263 0.000 0.830 57 R CB 1.682 31.453 30.300 -0.883 0.000 1.154 57 R HN 0.879 nan 8.270 nan 0.000 0.458 58 Q N 3.995 123.786 119.800 -0.014 0.000 2.337 58 Q HA 0.158 4.500 4.340 0.003 0.000 0.255 58 Q C -1.223 174.784 176.000 0.013 0.000 0.997 58 Q CA -0.270 55.559 55.803 0.043 0.000 0.925 58 Q CB 0.531 29.309 28.738 0.068 0.000 1.212 58 Q HN 0.541 nan 8.270 nan 0.000 0.436 59 Y N 2.484 122.866 120.300 0.137 0.000 2.360 59 Y HA 0.294 4.845 4.550 0.003 0.000 0.337 59 Y C -0.386 175.567 175.900 0.088 0.000 1.039 59 Y CA -0.735 57.451 58.100 0.143 0.000 1.109 59 Y CB 1.549 40.077 38.460 0.113 0.000 1.201 59 Y HN 0.640 nan 8.280 nan 0.000 0.458 60 D N 1.397 121.928 120.400 0.218 0.000 2.277 60 D HA 0.207 4.849 4.640 0.003 0.000 0.250 60 D C -0.953 175.416 176.300 0.115 0.000 1.032 60 D CA -0.606 53.474 54.000 0.134 0.000 0.947 60 D CB 0.667 41.521 40.800 0.089 0.000 1.159 60 D HN 0.503 nan 8.370 nan 0.000 0.460 61 Q N 0.552 120.400 119.800 0.080 0.000 2.368 61 Q HA -0.232 4.110 4.340 0.003 0.000 0.354 61 Q C -1.013 175.023 176.000 0.059 0.000 1.260 61 Q CA 0.576 56.415 55.803 0.060 0.000 1.081 61 Q CB -1.214 27.553 28.738 0.048 0.000 1.196 61 Q HN 0.359 nan 8.270 nan 0.000 0.299 62 I N 2.751 123.352 120.570 0.052 0.000 2.648 62 I HA 0.511 4.682 4.170 0.003 0.000 0.304 62 I C 0.621 176.751 176.117 0.020 0.000 1.009 62 I CA -1.399 59.919 61.300 0.030 0.000 1.114 62 I CB 1.735 39.745 38.000 0.017 0.000 1.293 62 I HN 0.476 nan 8.210 nan 0.000 0.449 63 I N 5.520 126.096 120.570 0.010 0.000 2.392 63 I HA 0.443 4.615 4.170 0.003 0.000 0.295 63 I C -0.211 175.910 176.117 0.006 0.000 0.985 63 I CA -0.243 61.064 61.300 0.011 0.000 1.221 63 I CB 1.594 39.601 38.000 0.011 0.000 1.366 63 I HN 0.263 nan 8.210 nan 0.000 0.467 64 I N 4.878 125.455 120.570 0.012 0.000 2.686 64 I HA 0.265 4.436 4.170 0.003 0.000 0.295 64 I C -0.454 175.676 176.117 0.021 0.000 1.114 64 I CA -0.566 60.740 61.300 0.010 0.000 1.038 64 I CB 2.439 40.445 38.000 0.010 0.000 1.238 64 I HN 0.581 nan 8.210 nan 0.000 0.420 65 E N 6.781 126.993 120.200 0.019 0.000 2.261 65 E HA 0.307 4.659 4.350 0.003 0.000 0.239 65 E C -0.779 175.845 176.600 0.039 0.000 0.991 65 E CA -0.407 56.011 56.400 0.030 0.000 0.847 65 E CB 0.824 30.532 29.700 0.014 0.000 1.223 65 E HN 0.482 nan 8.360 nan 0.000 0.446 66 I N 3.099 123.702 120.570 0.056 0.000 2.352 66 I HA 0.124 4.296 4.170 0.003 0.000 0.290 66 I C -0.047 176.132 176.117 0.103 0.000 1.036 66 I CA -0.379 60.955 61.300 0.057 0.000 1.336 66 I CB 0.406 38.428 38.000 0.036 0.000 1.407 66 I HN 0.621 nan 8.210 nan 0.000 0.497 67 C N 7.384 126.733 119.300 0.082 0.000 2.272 67 C HA -0.157 4.304 4.460 0.003 0.000 0.207 67 C C 1.698 176.782 174.990 0.156 0.000 1.209 67 C CA 1.099 60.178 59.018 0.102 0.000 2.807 67 C CB -2.489 25.310 27.740 0.099 0.000 1.686 67 C HN 1.405 nan 8.230 nan 0.000 0.301 68 G N 2.361 111.181 108.800 0.033 0.000 2.322 68 G HA2 -0.282 3.679 3.960 0.003 0.000 0.264 68 G HA3 -0.282 3.679 3.960 0.003 0.000 0.264 68 G C -0.202 174.559 174.900 -0.232 0.000 0.992 68 G CA 1.194 46.226 45.100 -0.114 0.000 0.624 68 G HN 1.071 nan 8.290 nan 0.000 0.543 69 H N 0.165 119.236 119.070 0.002 0.000 2.529 69 H HA 0.690 5.248 4.556 0.003 0.000 0.348 69 H C 0.274 175.604 175.328 0.002 0.000 1.152 69 H CA -0.617 55.432 56.048 0.002 0.000 1.202 69 H CB 1.174 30.938 29.762 0.003 0.000 1.562 69 H HN 0.260 nan 8.280 nan 0.000 0.515 70 K N 1.068 121.539 120.400 0.118 0.000 2.098 70 K HA 0.806 5.128 4.320 0.003 0.000 0.257 70 K C -0.722 175.918 176.600 0.066 0.000 0.999 70 K CA -0.847 55.480 56.287 0.067 0.000 0.924 70 K CB 1.468 33.992 32.500 0.040 0.000 1.028 70 K HN 0.678 nan 8.250 nan 0.000 0.466 71 A N 1.980 124.825 122.820 0.043 0.000 2.589 71 A HA 0.624 4.946 4.320 0.003 0.000 0.296 71 A C -1.676 175.924 177.584 0.026 0.000 1.062 71 A CA -0.726 51.330 52.037 0.032 0.000 0.686 71 A CB 1.099 20.115 19.000 0.027 0.000 1.282 71 A HN 0.771 nan 8.150 nan 0.000 0.404 72 I N 0.646 121.230 120.570 0.024 0.000 2.828 72 I HA 0.869 5.041 4.170 0.003 0.000 0.302 72 I C 0.069 176.201 176.117 0.026 0.000 1.101 72 I CA 0.362 61.677 61.300 0.025 0.000 1.031 72 I CB 2.334 40.349 38.000 0.024 0.000 1.231 72 I HN 1.622 nan 8.210 nan 0.000 0.427 73 G N 3.164 111.983 108.800 0.032 0.000 2.343 73 G HA2 0.155 4.116 3.960 0.003 0.000 0.289 73 G HA3 0.155 4.116 3.960 0.003 0.000 0.289 73 G C -1.165 173.764 174.900 0.050 0.000 1.295 73 G CA -0.645 44.477 45.100 0.037 0.000 0.869 73 G HN 0.597 nan 8.290 nan 0.000 0.522 74 T N -0.394 114.192 114.554 0.055 0.000 2.900 74 T HA 0.503 4.855 4.350 0.003 0.000 0.307 74 T C -0.289 174.456 174.700 0.074 0.000 1.065 74 T CA 0.128 62.273 62.100 0.075 0.000 1.105 74 T CB 1.440 70.350 68.868 0.069 0.000 0.979 74 T HN 0.951 nan 8.240 nan 0.000 0.544 75 V N 3.624 123.602 119.914 0.108 0.000 2.668 75 V HA 0.383 4.505 4.120 0.003 0.000 0.304 75 V C -0.772 175.411 176.094 0.149 0.000 1.071 75 V CA -0.791 61.567 62.300 0.096 0.000 0.894 75 V CB 1.726 33.588 31.823 0.065 0.000 1.008 75 V HN 0.673 nan 8.190 nan 0.000 0.425 76 L N 5.864 127.148 121.223 0.101 0.000 2.282 76 L HA 0.667 5.009 4.340 0.003 0.000 0.288 76 L C -0.513 176.408 176.870 0.084 0.000 1.033 76 L CA -0.800 54.100 54.840 0.100 0.000 0.807 76 L CB 1.755 43.848 42.059 0.057 0.000 1.209 76 L HN 0.303 nan 8.230 nan 0.000 0.423 77 V N 2.409 122.387 119.914 0.106 0.000 2.435 77 V HA 0.927 5.048 4.120 0.003 0.000 0.290 77 V C 0.488 176.578 176.094 -0.007 0.000 1.030 77 V CA -0.144 62.190 62.300 0.056 0.000 0.881 77 V CB 1.252 33.146 31.823 0.119 0.000 0.983 77 V HN 1.012 nan 8.190 nan 0.000 0.445 78 G N 4.904 113.693 108.800 -0.018 0.000 2.341 78 G HA2 0.401 4.363 3.960 0.003 0.000 0.299 78 G HA3 0.401 4.363 3.960 0.003 0.000 0.299 78 G C -3.064 171.823 174.900 -0.022 0.000 1.274 78 G CA -0.442 44.640 45.100 -0.030 0.000 0.853 78 G HN 0.396 nan 8.290 nan 0.000 0.493 79 P HA 0.187 nan 4.420 nan 0.000 0.228 79 P C 0.208 177.502 177.300 -0.009 0.000 1.748 79 P CA 0.350 63.443 63.100 -0.012 0.000 0.909 79 P CB -0.117 31.579 31.700 -0.008 0.000 1.882 80 T N 1.859 116.407 114.554 -0.011 0.000 2.913 80 T HA 0.294 4.646 4.350 0.003 0.000 0.287 80 T C -0.978 173.715 174.700 -0.011 0.000 1.008 80 T CA -1.768 60.325 62.100 -0.011 0.000 1.067 80 T CB 0.747 69.608 68.868 -0.012 0.000 0.996 80 T HN 0.085 nan 8.240 nan 0.000 0.513 81 P HA 0.193 nan 4.420 nan 0.000 0.230 81 P C 0.107 177.401 177.300 -0.010 0.000 1.168 81 P CA 0.262 63.356 63.100 -0.010 0.000 0.793 81 P CB 0.346 32.040 31.700 -0.009 0.000 0.851 82 V N 0.462 120.370 119.914 -0.011 0.000 2.971 82 V HA 0.406 4.528 4.120 0.003 0.000 0.309 82 V C -1.366 174.722 176.094 -0.011 0.000 1.130 82 V CA -1.114 61.180 62.300 -0.010 0.000 0.964 82 V CB 2.265 34.082 31.823 -0.010 0.000 1.029 82 V HN -0.129 nan 8.190 nan 0.000 0.427 83 N N 5.171 123.865 118.700 -0.009 0.000 2.470 83 N HA 0.496 5.237 4.740 0.003 0.000 0.268 83 N C -0.817 174.688 175.510 -0.008 0.000 1.136 83 N CA 0.198 53.242 53.050 -0.009 0.000 0.961 83 N CB 1.216 39.698 38.487 -0.009 0.000 1.067 83 N HN 0.585 nan 8.380 nan 0.000 0.468 84 I N 2.782 123.347 120.570 -0.008 0.000 2.498 84 I HA 0.326 4.498 4.170 0.003 0.000 0.290 84 I C -0.346 175.768 176.117 -0.005 0.000 1.032 84 I CA -0.770 60.526 61.300 -0.008 0.000 1.073 84 I CB 1.942 39.935 38.000 -0.012 0.000 1.251 84 I HN 0.150 nan 8.210 nan 0.000 0.426 85 I N 5.032 125.599 120.570 -0.004 0.000 2.312 85 I HA 0.413 4.585 4.170 0.003 0.000 0.290 85 I C 0.764 176.879 176.117 -0.004 0.000 1.008 85 I CA 0.064 61.362 61.300 -0.002 0.000 1.226 85 I CB 0.788 38.788 38.000 -0.001 0.000 1.371 85 I HN 0.651 nan 8.210 nan 0.000 0.468 86 G N 5.524 114.323 108.800 -0.002 0.000 2.642 86 G HA2 0.432 4.393 3.960 0.003 0.000 0.291 86 G HA3 0.432 4.393 3.960 0.003 0.000 0.291 86 G C 0.901 175.799 174.900 -0.003 0.000 1.345 86 G CA -0.505 44.592 45.100 -0.004 0.000 1.043 86 G HN 0.553 nan 8.290 nan 0.000 0.528 87 R N 0.135 120.633 120.500 -0.004 0.000 2.113 87 R HA -0.185 4.157 4.340 0.003 0.000 0.244 87 R C 2.482 178.782 176.300 -0.000 0.000 1.142 87 R CA 1.849 57.947 56.100 -0.003 0.000 0.953 87 R CB -0.284 30.015 30.300 -0.002 0.000 0.860 87 R HN 0.708 nan 8.270 nan 0.000 0.438 88 N N 1.081 119.783 118.700 0.004 0.000 2.417 88 N HA -0.204 4.538 4.740 0.003 0.000 0.187 88 N C 1.307 176.821 175.510 0.007 0.000 1.027 88 N CA 1.515 54.570 53.050 0.008 0.000 0.891 88 N CB -0.091 38.405 38.487 0.014 0.000 0.956 88 N HN 0.349 nan 8.380 nan 0.000 0.442 89 L N -0.580 120.646 121.223 0.004 0.000 2.609 89 L HA 0.243 4.585 4.340 0.003 0.000 0.230 89 L C 2.254 179.120 176.870 -0.008 0.000 1.064 89 L CA -0.073 54.769 54.840 0.002 0.000 0.873 89 L CB 0.017 42.080 42.059 0.007 0.000 1.139 89 L HN -0.013 nan 8.230 nan 0.000 0.490 90 L N 0.386 121.602 121.223 -0.010 0.000 2.131 90 L HA -0.153 4.189 4.340 0.003 0.000 0.210 90 L C 2.705 179.559 176.870 -0.026 0.000 1.092 90 L CA 1.915 56.743 54.840 -0.020 0.000 0.759 90 L CB -0.787 41.263 42.059 -0.016 0.000 0.903 90 L HN 0.446 nan 8.230 nan 0.000 0.435 91 T N -4.061 110.483 114.554 -0.017 0.000 2.951 91 T HA -0.140 4.211 4.350 0.003 0.000 0.268 91 T C 1.775 176.462 174.700 -0.022 0.000 1.073 91 T CA 0.495 62.584 62.100 -0.018 0.000 1.134 91 T CB -0.109 68.753 68.868 -0.009 0.000 0.884 91 T HN 0.229 nan 8.240 nan 0.000 0.479 92 Q N 1.364 121.153 119.800 -0.019 0.000 2.230 92 Q HA 0.140 4.481 4.340 0.003 0.000 0.202 92 Q C 2.268 178.247 176.000 -0.035 0.000 0.963 92 Q CA 0.928 56.721 55.803 -0.016 0.000 0.866 92 Q CB -0.381 28.357 28.738 -0.001 0.000 0.931 92 Q HN 0.887 nan 8.270 nan 0.000 0.452 93 I N -4.352 116.176 120.570 -0.070 0.000 3.904 93 I HA 0.426 4.598 4.170 0.003 0.000 0.333 93 I C 0.733 176.742 176.117 -0.179 0.000 1.361 93 I CA 0.385 61.588 61.300 -0.163 0.000 1.116 93 I CB 0.030 37.894 38.000 -0.227 0.000 1.028 93 I HN 0.095 nan 8.210 nan 0.000 0.398 94 G N 1.403 110.145 108.800 -0.097 0.000 2.147 94 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 94 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 94 G C 0.257 175.118 174.900 -0.066 0.000 1.005 94 G CA 0.085 45.141 45.100 -0.074 0.000 0.713 94 G HN 0.570 nan 8.290 nan 0.000 0.515 95 C N 1.937 121.200 119.300 -0.062 0.000 2.648 95 C HA 0.694 5.156 4.460 0.003 0.000 0.419 95 C C 1.289 176.264 174.990 -0.025 0.000 1.352 95 C CA 0.906 59.898 59.018 -0.044 0.000 1.816 95 C CB -0.611 27.106 27.740 -0.039 0.000 2.598 95 C HN 0.979 nan 8.230 nan 0.000 0.598 96 T N 4.365 118.910 114.554 -0.015 0.000 2.901 96 T HA 0.619 4.971 4.350 0.003 0.000 0.293 96 T C -0.882 173.828 174.700 0.016 0.000 1.084 96 T CA -0.821 61.277 62.100 -0.003 0.000 1.008 96 T CB 1.093 69.954 68.868 -0.010 0.000 1.170 96 T HN 0.562 nan 8.240 nan 0.000 0.509 97 L N 1.584 122.832 121.223 0.042 0.000 2.307 97 L HA 0.582 4.924 4.340 0.003 0.000 0.284 97 L C -0.695 176.245 176.870 0.117 0.000 1.023 97 L CA -0.775 54.125 54.840 0.101 0.000 0.810 97 L CB 1.375 43.528 42.059 0.157 0.000 1.231 97 L HN 0.767 nan 8.230 nan 0.000 0.423 98 N N 3.549 122.344 118.700 0.157 0.000 2.295 98 N HA 0.759 5.501 4.740 0.003 0.000 0.293 98 N C -1.280 174.382 175.510 0.254 0.000 1.040 98 N CA -0.445 52.658 53.050 0.089 0.000 0.840 98 N CB 2.011 40.511 38.487 0.021 0.000 1.468 98 N HN 0.375 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574