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 1k9m_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 2 W N 3.424 124.723 121.300 -0.001 0.000 2.261 2 W HA 0.568 5.228 4.660 0.000 0.000 0.323 2 W C -0.801 175.716 176.519 -0.004 0.000 1.243 2 W CA -0.388 56.956 57.345 -0.000 0.000 1.210 2 W CB 0.010 29.470 29.460 -0.000 0.000 1.149 2 W HN 0.504 nan 8.180 nan 0.000 0.562 3 D N 1.847 122.384 120.400 0.229 0.000 2.225 3 D HA 0.144 4.784 4.640 0.000 0.000 0.249 3 D C 1.239 177.703 176.300 0.272 0.000 1.052 3 D CA -0.493 53.566 54.000 0.098 0.000 0.909 3 D CB 2.880 43.724 40.800 0.074 0.000 1.186 3 D HN 0.110 nan 8.370 nan 0.000 0.431 4 V N 1.684 121.680 119.914 0.137 0.000 2.244 4 V HA -0.136 3.984 4.120 0.000 0.000 0.244 4 V C 1.315 177.492 176.094 0.138 0.000 1.042 4 V CA 1.067 63.501 62.300 0.224 0.000 1.006 4 V CB -0.213 31.659 31.823 0.081 0.000 0.641 4 V HN 0.492 nan 8.190 nan 0.000 0.446 5 I N 0.341 120.943 120.570 0.054 0.000 2.441 5 I HA 0.117 4.287 4.170 0.000 0.000 0.287 5 I C 1.141 177.304 176.117 0.077 0.000 1.049 5 I CA 0.233 61.550 61.300 0.028 0.000 1.381 5 I CB 1.061 39.051 38.000 -0.016 0.000 1.409 5 I HN 0.135 nan 8.210 nan 0.000 0.523 6 K N 3.743 124.172 120.400 0.048 0.000 2.190 6 K HA 0.131 4.451 4.320 0.000 0.000 0.202 6 K C -0.486 176.186 176.600 0.119 0.000 1.045 6 K CA 0.453 56.764 56.287 0.039 0.000 0.976 6 K CB 0.338 32.795 32.500 -0.072 0.000 0.849 6 K HN 0.822 nan 8.250 nan 0.000 0.468 7 H N -3.192 116.008 119.070 0.218 0.000 2.919 7 H HA 0.249 4.805 4.556 0.000 0.000 0.270 7 H C -3.319 172.161 175.328 0.253 0.000 1.412 7 H CA -1.937 54.243 56.048 0.221 0.000 1.261 7 H CB 0.166 30.008 29.762 0.132 0.000 1.850 7 H HN -0.246 nan 8.280 nan 0.000 0.478 8 P HA 0.106 nan 4.420 nan 0.000 0.276 8 P C -0.622 176.797 177.300 0.197 0.000 1.235 8 P CA -0.011 63.137 63.100 0.079 0.000 0.772 8 P CB 0.291 31.977 31.700 -0.023 0.000 0.871 9 H N 3.999 123.044 119.070 -0.041 0.000 2.872 9 H HA 0.240 4.796 4.556 0.000 0.000 0.273 9 H C -0.845 174.446 175.328 -0.061 0.000 1.205 9 H CA -0.314 55.745 56.048 0.018 0.000 1.342 9 H CB 0.329 30.081 29.762 -0.016 0.000 1.469 9 H HN 0.125 nan 8.280 nan 0.000 0.487 10 V N 6.511 126.300 119.914 -0.208 0.000 2.333 10 V HA 0.474 4.594 4.120 0.000 0.000 0.274 10 V C -0.546 175.409 176.094 -0.232 0.000 1.028 10 V CA 0.171 62.364 62.300 -0.179 0.000 0.851 10 V CB 1.029 32.778 31.823 -0.124 0.000 1.000 10 V HN 0.944 nan 8.190 nan 0.000 0.456 11 T N 1.345 115.801 114.554 -0.162 0.000 2.853 11 T HA 0.484 4.834 4.350 0.000 0.000 0.311 11 T C 0.558 175.211 174.700 -0.078 0.000 1.307 11 T CA -0.131 61.894 62.100 -0.126 0.000 1.019 11 T CB 1.676 70.479 68.868 -0.108 0.000 1.264 11 T HN 0.502 nan 8.240 nan 0.000 0.497 12 E N 1.088 121.247 120.200 -0.068 0.000 2.086 12 E HA -0.225 4.125 4.350 0.000 0.000 0.205 12 E C 1.830 178.383 176.600 -0.079 0.000 1.027 12 E CA 1.893 58.249 56.400 -0.072 0.000 0.830 12 E CB -0.186 29.480 29.700 -0.055 0.000 0.751 12 E HN 0.748 nan 8.360 nan 0.000 0.456 13 K N 0.271 120.643 120.400 -0.047 0.000 2.209 13 K HA -0.057 4.263 4.320 0.000 0.000 0.204 13 K C 2.043 178.613 176.600 -0.050 0.000 1.048 13 K CA 1.054 57.316 56.287 -0.043 0.000 0.940 13 K CB -0.101 32.396 32.500 -0.005 0.000 0.729 13 K HN 0.196 nan 8.250 nan 0.000 0.451 14 A N 0.731 123.532 122.820 -0.032 0.000 1.929 14 A HA -0.105 4.215 4.320 0.000 0.000 0.216 14 A C 1.992 179.516 177.584 -0.100 0.000 1.176 14 A CA 0.984 52.997 52.037 -0.040 0.000 0.628 14 A CB -0.278 18.718 19.000 -0.006 0.000 0.816 14 A HN 0.223 nan 8.150 nan 0.000 0.444 15 M N 0.659 120.186 119.600 -0.122 0.000 2.086 15 M HA -0.119 4.361 4.480 0.000 0.000 0.261 15 M C 1.615 177.763 176.300 -0.253 0.000 1.067 15 M CA 1.234 56.437 55.300 -0.163 0.000 1.116 15 M CB -1.741 30.765 32.600 -0.157 0.000 1.348 15 M HN 0.395 nan 8.290 nan 0.000 0.407 16 N N 0.806 119.323 118.700 -0.304 0.000 2.166 16 N HA -0.151 4.589 4.740 0.000 0.000 0.186 16 N C 1.271 176.595 175.510 -0.310 0.000 1.019 16 N CA 1.337 54.086 53.050 -0.502 0.000 0.856 16 N CB -0.407 37.868 38.487 -0.354 0.000 0.993 16 N HN 0.360 nan 8.380 nan 0.000 0.426 17 D N 0.441 120.753 120.400 -0.146 0.000 2.149 17 D HA -0.044 4.596 4.640 0.000 0.000 0.201 17 D C 1.968 178.243 176.300 -0.042 0.000 0.972 17 D CA 0.446 54.414 54.000 -0.054 0.000 0.835 17 D CB -0.052 40.723 40.800 -0.042 0.000 0.966 17 D HN 0.202 nan 8.370 nan 0.000 0.476 18 M N 0.332 119.882 119.600 -0.084 0.000 2.077 18 M HA -0.148 4.332 4.480 0.000 0.000 0.261 18 M C 0.924 177.211 176.300 -0.022 0.000 1.070 18 M CA 1.578 56.843 55.300 -0.060 0.000 1.125 18 M CB 0.125 32.672 32.600 -0.089 0.000 1.339 18 M HN -0.141 nan 8.290 nan 0.000 0.409 19 D N -0.288 120.069 120.400 -0.072 0.000 2.144 19 D HA -0.099 4.541 4.640 0.000 0.000 0.200 19 D C 1.779 178.292 176.300 0.355 0.000 0.978 19 D CA 1.469 55.496 54.000 0.044 0.000 0.833 19 D CB -0.207 40.527 40.800 -0.109 0.000 0.961 19 D HN 0.498 nan 8.370 nan 0.000 0.470 20 F N -0.069 119.876 119.950 -0.007 0.000 2.678 20 F HA 0.173 4.700 4.527 0.000 0.000 0.291 20 F C 1.881 177.679 175.800 -0.004 0.000 1.123 20 F CA -0.010 57.987 58.000 -0.005 0.000 1.395 20 F CB 0.568 39.566 39.000 -0.004 0.000 1.121 20 F HN -0.208 nan 8.300 nan 0.000 0.592 21 Q N -0.173 119.729 119.800 0.171 0.000 2.127 21 Q HA 0.069 4.409 4.340 0.000 0.000 0.222 21 Q C -0.391 175.644 176.000 0.059 0.000 0.794 21 Q CA -0.158 55.703 55.803 0.096 0.000 1.010 21 Q CB 0.607 29.390 28.738 0.075 0.000 1.170 21 Q HN 0.170 nan 8.270 nan 0.000 0.479 22 N N 1.864 120.597 118.700 0.055 0.000 2.738 22 N HA -0.169 4.571 4.740 0.000 0.000 0.249 22 N C -1.475 174.048 175.510 0.020 0.000 1.047 22 N CA 0.867 53.937 53.050 0.034 0.000 0.707 22 N CB -0.507 38.002 38.487 0.037 0.000 0.937 22 N HN 0.173 nan 8.380 nan 0.000 0.545 23 K N 0.200 120.604 120.400 0.006 0.000 2.318 23 K HA 0.611 4.931 4.320 0.000 0.000 0.249 23 K C -0.460 176.114 176.600 -0.044 0.000 0.942 23 K CA -0.793 55.492 56.287 -0.003 0.000 0.808 23 K CB 1.568 34.068 32.500 -0.001 0.000 1.189 23 K HN 0.057 nan 8.250 nan 0.000 0.428 24 L N 2.361 123.555 121.223 -0.048 0.000 2.362 24 L HA 0.390 4.730 4.340 0.000 0.000 0.275 24 L C -0.605 176.124 176.870 -0.235 0.000 0.998 24 L CA -0.755 53.975 54.840 -0.184 0.000 0.820 24 L CB 2.030 43.997 42.059 -0.153 0.000 1.270 24 L HN 0.477 nan 8.230 nan 0.000 0.415 25 Q N 2.537 122.098 119.800 -0.399 0.000 2.293 25 Q HA 0.615 4.955 4.340 0.000 0.000 0.261 25 Q C -1.544 174.150 176.000 -0.511 0.000 0.960 25 Q CA -0.429 55.210 55.803 -0.274 0.000 0.882 25 Q CB 2.304 30.980 28.738 -0.103 0.000 1.275 25 Q HN 0.343 nan 8.270 nan 0.000 0.445 26 F N 0.226 120.166 119.950 -0.016 0.000 2.593 26 F HA 0.677 5.204 4.527 0.000 0.000 0.320 26 F C -0.135 175.624 175.800 -0.069 0.000 1.060 26 F CA -1.123 56.866 58.000 -0.018 0.000 0.940 26 F CB 1.533 40.512 39.000 -0.036 0.000 1.268 26 F HN 0.473 nan 8.300 nan 0.000 0.475 27 A N 1.679 124.527 122.820 0.047 0.000 2.274 27 A HA 0.769 5.089 4.320 0.000 0.000 0.309 27 A C -0.773 176.770 177.584 -0.068 0.000 1.226 27 A CA -0.525 51.440 52.037 -0.120 0.000 0.853 27 A CB 0.495 19.207 19.000 -0.481 0.000 1.146 27 A HN 0.891 nan 8.150 nan 0.000 0.518 28 V N -0.002 119.898 119.914 -0.023 0.000 3.074 28 V HA 0.561 4.681 4.120 0.000 0.000 0.314 28 V C -0.263 175.822 176.094 -0.015 0.000 1.117 28 V CA -1.098 61.205 62.300 0.006 0.000 1.014 28 V CB 1.786 33.626 31.823 0.028 0.000 1.057 28 V HN 0.793 nan 8.190 nan 0.000 0.438 29 D N 2.197 122.603 120.400 0.009 0.000 2.425 29 D HA 0.013 4.653 4.640 0.000 0.000 0.247 29 D C 0.898 177.091 176.300 -0.180 0.000 1.147 29 D CA 0.500 54.433 54.000 -0.112 0.000 0.879 29 D CB 1.405 42.090 40.800 -0.191 0.000 1.179 29 D HN 0.883 nan 8.370 nan 0.000 0.456 30 D N 3.490 123.770 120.400 -0.199 0.000 2.384 30 D HA -0.187 4.453 4.640 0.000 0.000 0.222 30 D C 0.922 177.095 176.300 -0.212 0.000 0.976 30 D CA 0.494 54.394 54.000 -0.167 0.000 0.915 30 D CB 0.004 40.722 40.800 -0.138 0.000 0.896 30 D HN 0.445 nan 8.370 nan 0.000 0.523 31 R N 0.384 120.646 120.500 -0.396 0.000 2.300 31 R HA 0.285 4.625 4.340 0.000 0.000 0.199 31 R C 0.885 177.127 176.300 -0.096 0.000 0.920 31 R CA 0.099 55.987 56.100 -0.353 0.000 1.046 31 R CB 0.359 30.245 30.300 -0.690 0.000 0.984 31 R HN 0.064 nan 8.270 nan 0.000 0.493 32 A N 2.013 124.817 122.820 -0.027 0.000 2.366 32 A HA 0.291 4.611 4.320 0.000 0.000 0.272 32 A C 0.478 178.112 177.584 0.083 0.000 1.135 32 A CA -0.420 51.722 52.037 0.177 0.000 0.804 32 A CB 0.485 19.619 19.000 0.225 0.000 1.064 32 A HN 0.289 nan 8.150 nan 0.000 0.499 33 S N 2.419 118.174 115.700 0.092 0.000 2.652 33 S HA 0.292 4.762 4.470 0.000 0.000 0.270 33 S C 0.866 175.488 174.600 0.038 0.000 1.243 33 S CA -0.354 57.876 58.200 0.050 0.000 0.999 33 S CB 0.952 64.181 63.200 0.048 0.000 0.973 33 S HN 0.661 nan 8.310 nan 0.000 0.544 34 K N 1.222 121.636 120.400 0.023 0.000 2.044 34 K HA -0.120 4.200 4.320 0.000 0.000 0.210 34 K C 2.279 178.888 176.600 0.014 0.000 1.049 34 K CA 1.644 57.941 56.287 0.017 0.000 0.927 34 K CB -1.104 31.403 32.500 0.013 0.000 0.713 34 K HN 0.827 nan 8.250 nan 0.000 0.443 35 G N 1.605 110.415 108.800 0.016 0.000 2.476 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 35 G C 1.179 176.084 174.900 0.009 0.000 1.164 35 G CA 1.066 46.173 45.100 0.011 0.000 0.768 35 G HN 0.388 nan 8.290 nan 0.000 0.560 36 E N -0.127 120.086 120.200 0.022 0.000 2.150 36 E HA -0.048 4.302 4.350 0.000 0.000 0.193 36 E C 2.686 179.289 176.600 0.004 0.000 0.985 36 E CA 0.741 57.152 56.400 0.019 0.000 0.814 36 E CB -0.068 29.669 29.700 0.062 0.000 0.752 36 E HN 0.339 nan 8.360 nan 0.000 0.466 37 V N 1.431 121.348 119.914 0.006 0.000 2.379 37 V HA -0.236 3.884 4.120 0.000 0.000 0.245 37 V C 2.336 178.398 176.094 -0.054 0.000 1.044 37 V CA 1.709 63.991 62.300 -0.030 0.000 1.036 37 V CB -0.661 31.153 31.823 -0.015 0.000 0.664 37 V HN 0.304 nan 8.190 nan 0.000 0.453 38 A N 0.345 123.150 122.820 -0.025 0.000 1.851 38 A HA -0.276 4.044 4.320 0.000 0.000 0.216 38 A C 2.010 179.579 177.584 -0.024 0.000 1.195 38 A CA 2.222 54.246 52.037 -0.021 0.000 0.622 38 A CB -0.776 18.221 19.000 -0.004 0.000 0.831 38 A HN 0.542 nan 8.150 nan 0.000 0.444 39 D N 0.109 120.497 120.400 -0.020 0.000 2.092 39 D HA -0.109 4.531 4.640 0.000 0.000 0.193 39 D C 2.286 178.570 176.300 -0.027 0.000 0.994 39 D CA 1.750 55.738 54.000 -0.020 0.000 0.828 39 D CB -0.765 40.021 40.800 -0.022 0.000 0.963 39 D HN 0.424 nan 8.370 nan 0.000 0.450 40 A N 0.868 123.663 122.820 -0.042 0.000 1.903 40 A HA -0.207 4.113 4.320 0.000 0.000 0.219 40 A C 2.602 180.165 177.584 -0.035 0.000 1.191 40 A CA 1.859 53.866 52.037 -0.050 0.000 0.638 40 A CB -0.946 18.016 19.000 -0.064 0.000 0.823 40 A HN 0.173 nan 8.150 nan 0.000 0.451 41 V N 0.046 119.916 119.914 -0.073 0.000 2.343 41 V HA -0.273 3.847 4.120 0.000 0.000 0.247 41 V C 2.426 178.589 176.094 0.114 0.000 1.051 41 V CA 2.308 64.578 62.300 -0.050 0.000 1.036 41 V CB -0.856 30.844 31.823 -0.204 0.000 0.654 41 V HN 0.655 nan 8.190 nan 0.000 0.451 42 E N -0.060 120.170 120.200 0.050 0.000 2.047 42 E HA -0.224 4.126 4.350 0.000 0.000 0.191 42 E C 2.212 178.850 176.600 0.064 0.000 0.987 42 E CA 1.375 57.815 56.400 0.066 0.000 0.799 42 E CB -0.174 29.544 29.700 0.030 0.000 0.752 42 E HN 0.691 nan 8.360 nan 0.000 0.449 43 E N 0.574 120.789 120.200 0.025 0.000 2.153 43 E HA -0.174 4.176 4.350 0.000 0.000 0.194 43 E C 2.144 178.722 176.600 -0.035 0.000 0.988 43 E CA 0.665 57.061 56.400 -0.007 0.000 0.811 43 E CB 0.070 29.754 29.700 -0.026 0.000 0.746 43 E HN 0.164 nan 8.360 nan 0.000 0.466 44 Q N -0.731 119.046 119.800 -0.037 0.000 2.269 44 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 44 Q C 0.840 176.566 176.000 -0.456 0.000 0.946 44 Q CA 1.046 56.697 55.803 -0.252 0.000 0.877 44 Q CB 0.355 28.898 28.738 -0.325 0.000 0.963 44 Q HN 0.457 nan 8.270 nan 0.000 0.472 45 Y N -0.353 119.951 120.300 0.006 0.000 2.500 45 Y HA 0.187 4.737 4.550 0.000 0.000 0.246 45 Y C -0.106 175.808 175.900 0.025 0.000 1.146 45 Y CA -0.878 57.240 58.100 0.032 0.000 1.230 45 Y CB 0.740 39.240 38.460 0.066 0.000 1.214 45 Y HN -0.008 nan 8.280 nan 0.000 0.526 46 D N 1.861 122.332 120.400 0.118 0.000 2.956 46 D HA -0.127 4.513 4.640 0.000 0.000 0.240 46 D C -0.688 175.666 176.300 0.091 0.000 1.141 46 D CA 1.065 55.110 54.000 0.074 0.000 0.820 46 D CB -0.682 40.146 40.800 0.046 0.000 0.988 46 D HN 0.267 nan 8.370 nan 0.000 0.417 47 V N -1.244 118.726 119.914 0.093 0.000 3.112 47 V HA 0.808 4.928 4.120 0.000 0.000 0.310 47 V C -0.028 176.098 176.094 0.054 0.000 1.364 47 V CA -0.575 61.771 62.300 0.077 0.000 1.058 47 V CB 2.282 34.161 31.823 0.093 0.000 1.079 47 V HN 0.114 nan 8.190 nan 0.000 0.463 48 T N 1.221 115.801 114.554 0.043 0.000 2.809 48 T HA 0.583 4.933 4.350 0.000 0.000 0.296 48 T C -0.492 174.226 174.700 0.030 0.000 1.015 48 T CA -0.223 61.896 62.100 0.032 0.000 0.954 48 T CB 1.112 69.996 68.868 0.026 0.000 0.950 48 T HN 0.708 nan 8.240 nan 0.000 0.450 49 V N 4.621 124.551 119.914 0.026 0.000 2.408 49 V HA 0.148 4.268 4.120 0.000 0.000 0.267 49 V C 1.192 177.298 176.094 0.020 0.000 1.047 49 V CA -0.142 62.172 62.300 0.023 0.000 0.937 49 V CB 1.002 32.835 31.823 0.016 0.000 0.999 49 V HN 0.826 nan 8.190 nan 0.000 0.472 50 E N 3.037 123.250 120.200 0.022 0.000 2.140 50 E HA 0.048 4.398 4.350 0.000 0.000 0.191 50 E C 0.633 177.244 176.600 0.017 0.000 0.973 50 E CA 0.535 56.946 56.400 0.018 0.000 0.829 50 E CB 0.533 30.245 29.700 0.019 0.000 0.781 50 E HN 0.780 nan 8.360 nan 0.000 0.466 51 Q N -0.496 119.316 119.800 0.020 0.000 2.472 51 Q HA 0.390 4.730 4.340 0.000 0.000 0.281 51 Q C -1.973 174.040 176.000 0.022 0.000 0.997 51 Q CA -0.432 55.381 55.803 0.018 0.000 0.828 51 Q CB 2.276 31.024 28.738 0.017 0.000 1.443 51 Q HN -0.131 nan 8.270 nan 0.000 0.390 52 V N 3.114 123.039 119.914 0.019 0.000 2.525 52 V HA 0.501 4.621 4.120 0.000 0.000 0.299 52 V C -0.834 175.270 176.094 0.017 0.000 1.034 52 V CA -0.767 61.547 62.300 0.023 0.000 0.863 52 V CB 1.907 33.741 31.823 0.019 0.000 0.999 52 V HN 0.737 nan 8.190 nan 0.000 0.423 53 N N 2.490 121.200 118.700 0.017 0.000 2.372 53 N HA 0.677 5.417 4.740 0.000 0.000 0.291 53 N C -0.479 175.032 175.510 0.003 0.000 1.024 53 N CA -0.338 52.716 53.050 0.007 0.000 0.873 53 N CB 2.807 41.297 38.487 0.004 0.000 1.206 53 N HN 0.807 nan 8.380 nan 0.000 0.486 54 T N -1.042 113.510 114.554 -0.003 0.000 2.930 54 T HA 0.477 4.827 4.350 0.000 0.000 0.290 54 T C -0.627 174.060 174.700 -0.021 0.000 1.052 54 T CA -0.795 61.298 62.100 -0.011 0.000 1.017 54 T CB 2.673 71.537 68.868 -0.007 0.000 1.137 54 T HN 0.470 nan 8.240 nan 0.000 0.511 55 Q N 0.959 120.739 119.800 -0.032 0.000 2.327 55 Q HA 0.256 4.596 4.340 0.000 0.000 0.265 55 Q C -1.706 174.268 176.000 -0.042 0.000 0.993 55 Q CA -0.698 55.082 55.803 -0.037 0.000 0.885 55 Q CB 1.735 30.445 28.738 -0.047 0.000 1.379 55 Q HN 0.725 nan 8.270 nan 0.000 0.408 56 N N 2.475 121.154 118.700 -0.036 0.000 2.406 56 N HA 0.208 4.948 4.740 0.000 0.000 0.251 56 N C -0.847 174.643 175.510 -0.033 0.000 1.069 56 N CA 0.193 53.221 53.050 -0.037 0.000 0.947 56 N CB 1.517 39.984 38.487 -0.034 0.000 1.111 56 N HN 0.506 nan 8.380 nan 0.000 0.497 57 T N 2.285 116.818 114.554 -0.035 0.000 2.868 57 T HA 0.141 4.491 4.350 0.000 0.000 0.292 57 T C 1.749 176.441 174.700 -0.013 0.000 1.028 57 T CA -0.322 61.763 62.100 -0.026 0.000 1.059 57 T CB 0.710 69.561 68.868 -0.028 0.000 0.991 57 T HN 0.240 nan 8.240 nan 0.000 0.531 58 M N 1.849 121.446 119.600 -0.005 0.000 2.696 58 M HA 0.063 4.543 4.480 0.000 0.000 0.220 58 M C 0.315 176.620 176.300 0.007 0.000 1.133 58 M CA 0.471 55.771 55.300 -0.000 0.000 1.016 58 M CB -1.014 31.587 32.600 0.002 0.000 1.740 58 M HN 0.450 nan 8.290 nan 0.000 0.502 59 D N -0.634 119.773 120.400 0.012 0.000 2.417 59 D HA 0.270 4.910 4.640 0.000 0.000 0.207 59 D C 1.575 177.884 176.300 0.015 0.000 1.075 59 D CA 0.858 54.872 54.000 0.023 0.000 0.851 59 D CB 0.659 41.487 40.800 0.047 0.000 0.976 59 D HN 0.452 nan 8.370 nan 0.000 0.505 60 G N 0.743 109.543 108.800 0.001 0.000 2.176 60 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 60 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 60 G C 0.237 175.127 174.900 -0.018 0.000 0.986 60 G CA -0.078 45.017 45.100 -0.009 0.000 0.643 60 G HN 0.367 nan 8.290 nan 0.000 0.522 61 E N -0.378 119.815 120.200 -0.011 0.000 2.316 61 E HA 0.619 4.969 4.350 0.000 0.000 0.258 61 E C -0.380 176.199 176.600 -0.036 0.000 0.952 61 E CA -0.981 55.406 56.400 -0.021 0.000 0.818 61 E CB 1.704 31.407 29.700 0.005 0.000 1.260 61 E HN 0.145 nan 8.360 nan 0.000 0.416 62 K N 1.507 121.879 120.400 -0.047 0.000 2.206 62 K HA 0.272 4.592 4.320 0.000 0.000 0.264 62 K C -1.054 175.515 176.600 -0.053 0.000 0.967 62 K CA -0.513 55.744 56.287 -0.050 0.000 0.844 62 K CB 1.254 33.724 32.500 -0.050 0.000 1.099 62 K HN 0.284 nan 8.250 nan 0.000 0.441 63 K N 2.368 122.724 120.400 -0.072 0.000 2.182 63 K HA 0.535 4.855 4.320 0.000 0.000 0.262 63 K C -1.641 174.930 176.600 -0.048 0.000 0.957 63 K CA -0.645 55.582 56.287 -0.101 0.000 0.842 63 K CB 1.751 34.120 32.500 -0.219 0.000 1.099 63 K HN 0.650 nan 8.250 nan 0.000 0.438 64 A N 3.294 126.117 122.820 0.005 0.000 2.343 64 A HA 0.490 4.810 4.320 0.000 0.000 0.316 64 A C -1.211 176.418 177.584 0.074 0.000 1.104 64 A CA -0.739 51.327 52.037 0.048 0.000 0.768 64 A CB 1.460 20.509 19.000 0.083 0.000 1.213 64 A HN 0.448 nan 8.150 nan 0.000 0.456 65 V N 3.555 123.492 119.914 0.039 0.000 2.318 65 V HA 0.334 4.454 4.120 0.000 0.000 0.271 65 V C -0.249 175.880 176.094 0.058 0.000 1.030 65 V CA -0.419 61.900 62.300 0.030 0.000 0.844 65 V CB 0.895 32.719 31.823 0.001 0.000 1.015 65 V HN 0.597 nan 8.190 nan 0.000 0.460 66 V N 5.654 125.627 119.914 0.099 0.000 2.370 66 V HA 0.485 4.605 4.120 0.000 0.000 0.283 66 V C 0.294 176.426 176.094 0.064 0.000 1.023 66 V CA -0.699 61.660 62.300 0.098 0.000 0.857 66 V CB 1.531 33.456 31.823 0.171 0.000 0.985 66 V HN 0.835 nan 8.190 nan 0.000 0.443 67 R N 4.372 124.898 120.500 0.043 0.000 2.312 67 R HA 0.679 5.019 4.340 0.000 0.000 0.311 67 R C -0.939 175.381 176.300 0.034 0.000 1.004 67 R CA -0.547 55.573 56.100 0.033 0.000 0.902 67 R CB 0.944 31.260 30.300 0.027 0.000 1.073 67 R HN 0.692 nan 8.270 nan 0.000 0.457 68 L N 1.823 123.065 121.223 0.032 0.000 2.400 68 L HA 0.423 4.763 4.340 0.000 0.000 0.264 68 L C 0.466 177.353 176.870 0.028 0.000 1.061 68 L CA -0.943 53.916 54.840 0.032 0.000 0.799 68 L CB 1.647 43.726 42.059 0.033 0.000 1.240 68 L HN 0.726 nan 8.230 nan 0.000 0.461 69 S N -1.403 114.314 115.700 0.027 0.000 2.601 69 S HA 0.134 4.604 4.470 0.000 0.000 0.271 69 S C 0.599 175.213 174.600 0.024 0.000 1.305 69 S CA -0.683 57.531 58.200 0.023 0.000 1.022 69 S CB 1.073 64.286 63.200 0.022 0.000 0.940 69 S HN 0.652 nan 8.310 nan 0.000 0.525 70 E N 0.336 120.548 120.200 0.021 0.000 2.393 70 E HA -0.202 4.148 4.350 0.000 0.000 0.201 70 E C 1.010 177.622 176.600 0.021 0.000 1.025 70 E CA 0.968 57.380 56.400 0.020 0.000 0.856 70 E CB -0.053 29.657 29.700 0.017 0.000 0.771 70 E HN 0.711 nan 8.360 nan 0.000 0.526 71 D N 0.623 121.036 120.400 0.021 0.000 2.249 71 D HA -0.068 4.572 4.640 0.000 0.000 0.205 71 D C 0.102 176.417 176.300 0.026 0.000 0.962 71 D CA 0.595 54.608 54.000 0.022 0.000 0.860 71 D CB 0.355 41.168 40.800 0.021 0.000 0.955 71 D HN 0.067 nan 8.370 nan 0.000 0.505 72 D N 0.327 120.744 120.400 0.029 0.000 2.272 72 D HA 0.168 4.808 4.640 0.000 0.000 0.247 72 D C -0.621 175.699 176.300 0.033 0.000 0.990 72 D CA -0.301 53.719 54.000 0.035 0.000 0.931 72 D CB 1.823 42.648 40.800 0.041 0.000 1.195 72 D HN -0.003 nan 8.370 nan 0.000 0.477 73 D N 0.176 120.597 120.400 0.035 0.000 2.505 73 D HA 0.309 4.949 4.640 0.000 0.000 0.250 73 D C 0.529 176.846 176.300 0.029 0.000 1.164 73 D CA -0.590 53.429 54.000 0.032 0.000 0.870 73 D CB 1.843 42.662 40.800 0.032 0.000 1.160 73 D HN 0.328 nan 8.370 nan 0.000 0.549 74 A N 4.121 126.953 122.820 0.020 0.000 1.873 74 A HA -0.275 4.045 4.320 0.000 0.000 0.218 74 A C 1.914 179.497 177.584 -0.002 0.000 1.193 74 A CA 1.679 53.717 52.037 0.002 0.000 0.629 74 A CB -0.488 18.507 19.000 -0.009 0.000 0.826 74 A HN 0.752 nan 8.150 nan 0.000 0.447 75 Q N -0.599 119.204 119.800 0.005 0.000 2.133 75 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 75 Q C 2.054 178.062 176.000 0.013 0.000 0.991 75 Q CA 2.052 57.858 55.803 0.004 0.000 0.867 75 Q CB -0.284 28.464 28.738 0.017 0.000 0.911 75 Q HN 0.810 nan 8.270 nan 0.000 0.417 76 E N -0.188 120.027 120.200 0.025 0.000 2.046 76 E HA -0.118 4.232 4.350 0.000 0.000 0.190 76 E C 2.169 178.800 176.600 0.052 0.000 0.982 76 E CA 1.211 57.632 56.400 0.036 0.000 0.800 76 E CB 0.038 29.761 29.700 0.038 0.000 0.756 76 E HN 0.139 nan 8.360 nan 0.000 0.449 77 V N 1.653 121.602 119.914 0.059 0.000 2.392 77 V HA -0.264 3.856 4.120 0.000 0.000 0.249 77 V C 2.318 178.473 176.094 0.102 0.000 1.059 77 V CA 1.936 64.296 62.300 0.100 0.000 1.051 77 V CB -0.674 31.199 31.823 0.083 0.000 0.658 77 V HN 0.302 nan 8.190 nan 0.000 0.455 78 A N 0.512 123.354 122.820 0.037 0.000 2.016 78 A HA -0.099 4.221 4.320 0.000 0.000 0.217 78 A C 2.477 180.084 177.584 0.038 0.000 1.162 78 A CA 1.470 53.520 52.037 0.021 0.000 0.662 78 A CB -0.517 18.456 19.000 -0.045 0.000 0.812 78 A HN 0.664 nan 8.150 nan 0.000 0.450 79 S N 1.137 116.858 115.700 0.035 0.000 2.423 79 S HA -0.195 4.275 4.470 0.000 0.000 0.231 79 S C 1.821 176.446 174.600 0.043 0.000 1.014 79 S CA 1.014 59.232 58.200 0.031 0.000 0.965 79 S CB -0.522 62.693 63.200 0.025 0.000 0.785 79 S HN 0.753 nan 8.310 nan 0.000 0.495 80 R N 1.713 122.251 120.500 0.064 0.000 2.323 80 R HA 0.291 4.631 4.340 0.000 0.000 0.198 80 R C 0.979 177.322 176.300 0.070 0.000 0.988 80 R CA 0.313 56.451 56.100 0.064 0.000 1.041 80 R CB -0.879 29.464 30.300 0.072 0.000 0.926 80 R HN 0.680 nan 8.270 nan 0.000 0.476 81 I N 0.000 120.619 120.570 0.082 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.089 38.000 0.148 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000