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 1seg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKDGYIVKNY NcTYFcFRNA YcNEEcTKLK GESGYcQWAS PYGNAcYcYK DATA SEQUENCE LPDHVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 K N -0.510 119.891 120.400 0.002 0.000 2.575 2 K HA 0.733 5.054 4.320 0.000 0.000 0.279 2 K C -2.031 174.535 176.600 -0.056 0.000 0.969 2 K CA -0.811 55.471 56.287 -0.009 0.000 0.868 2 K CB 2.501 34.994 32.500 -0.012 0.000 1.457 2 K HN 0.663 nan 8.250 nan 0.000 0.426 3 D N -0.291 120.067 120.400 -0.071 0.000 2.217 3 D HA 0.734 5.374 4.640 0.000 0.000 0.248 3 D C -0.014 176.051 176.300 -0.391 0.000 1.008 3 D CA 0.044 53.894 54.000 -0.250 0.000 0.914 3 D CB 1.789 42.544 40.800 -0.074 0.000 1.182 3 D HN 0.873 nan 8.370 nan 0.000 0.451 4 G N -0.354 107.906 108.800 -0.900 0.000 2.313 4 G HA2 0.230 4.190 3.960 0.000 0.000 0.296 4 G HA3 0.230 4.190 3.960 0.000 0.000 0.296 4 G C -1.904 172.478 174.900 -0.864 0.000 1.356 4 G CA -0.970 43.699 45.100 -0.719 0.000 0.833 4 G HN 0.248 nan 8.290 nan 0.000 0.552 5 Y N 1.180 121.356 120.300 -0.207 0.000 2.486 5 Y HA 0.388 4.938 4.550 0.000 0.000 0.348 5 Y C 1.710 177.514 175.900 -0.160 0.000 1.000 5 Y CA -0.399 57.628 58.100 -0.121 0.000 1.253 5 Y CB 0.247 38.734 38.460 0.046 0.000 1.140 5 Y HN 0.561 nan 8.280 nan 0.000 0.526 6 I N 2.787 123.297 120.570 -0.099 0.000 2.813 6 I HA 0.371 4.541 4.170 0.000 0.000 0.287 6 I C -0.090 176.097 176.117 0.116 0.000 1.196 6 I CA -0.704 60.529 61.300 -0.111 0.000 1.421 6 I CB 0.318 38.096 38.000 -0.370 0.000 1.365 6 I HN 0.313 nan 8.210 nan 0.000 0.591 7 V N 1.804 121.804 119.914 0.144 0.000 2.914 7 V HA 0.635 4.755 4.120 0.000 0.000 0.314 7 V C -0.398 175.792 176.094 0.161 0.000 1.084 7 V CA -1.063 61.333 62.300 0.160 0.000 0.963 7 V CB 1.605 33.445 31.823 0.029 0.000 1.025 7 V HN 0.842 nan 8.190 nan 0.000 0.432 8 K N 1.485 121.871 120.400 -0.022 0.000 2.139 8 K HA 0.452 4.773 4.320 0.000 0.000 0.243 8 K C -0.172 176.308 176.600 -0.200 0.000 0.983 8 K CA -0.749 55.442 56.287 -0.159 0.000 0.890 8 K CB 1.147 33.452 32.500 -0.325 0.000 1.090 8 K HN 0.814 nan 8.250 nan 0.000 0.445 9 N N 1.197 119.687 118.700 -0.350 0.000 2.411 9 N HA -0.046 4.694 4.740 0.000 0.000 0.261 9 N C -1.278 173.945 175.510 -0.479 0.000 1.248 9 N CA 0.537 53.140 53.050 -0.746 0.000 0.885 9 N CB 0.183 37.938 38.487 -1.220 0.000 1.062 9 N HN 0.281 nan 8.380 nan 0.000 0.471 10 Y N 1.615 121.925 120.300 0.017 0.000 2.326 10 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 10 Y C 0.454 176.388 175.900 0.057 0.000 0.962 10 Y CA -0.915 57.203 58.100 0.030 0.000 1.167 10 Y CB 1.364 39.842 38.460 0.029 0.000 1.148 10 Y HN 0.576 nan 8.280 nan 0.000 0.463 11 N N 1.127 119.905 118.700 0.130 0.000 2.754 11 N HA -0.195 4.546 4.740 0.000 0.000 0.248 11 N C -1.790 173.713 175.510 -0.011 0.000 1.093 11 N CA 0.365 53.450 53.050 0.058 0.000 0.699 11 N CB -1.270 37.282 38.487 0.108 0.000 1.016 11 N HN 0.519 nan 8.380 nan 0.000 0.552 12 c N 1.052 119.636 118.600 -0.028 0.000 2.281 12 c HA 0.598 5.168 4.570 0.000 0.000 0.323 12 c C 1.087 175.152 174.090 -0.040 0.000 1.270 12 c CA -0.489 55.806 56.329 -0.056 0.000 1.559 12 c CB -0.066 42.399 42.510 -0.076 0.000 2.239 12 c HN 0.528 nan 8.230 nan 0.000 0.488 13 T N 0.354 114.889 114.554 -0.032 0.000 2.855 13 T HA 0.140 4.490 4.350 0.000 0.000 0.314 13 T C -0.482 174.295 174.700 0.128 0.000 1.077 13 T CA -0.041 62.099 62.100 0.067 0.000 1.095 13 T CB 0.298 69.183 68.868 0.028 0.000 0.987 13 T HN 0.516 nan 8.240 nan 0.000 0.546 14 Y N 1.488 121.802 120.300 0.024 0.000 2.585 14 Y HA 0.332 4.882 4.550 0.000 0.000 0.354 14 Y C 0.452 176.390 175.900 0.064 0.000 1.024 14 Y CA -1.375 56.768 58.100 0.071 0.000 1.321 14 Y CB -0.573 37.932 38.460 0.074 0.000 1.151 14 Y HN 0.658 nan 8.280 nan 0.000 0.525 15 F N 4.696 124.659 119.950 0.021 0.000 2.595 15 F HA 0.342 4.869 4.527 0.000 0.000 0.359 15 F C 0.374 176.092 175.800 -0.136 0.000 1.147 15 F CA -0.679 57.246 58.000 -0.125 0.000 1.341 15 F CB 0.268 39.126 39.000 -0.236 0.000 1.104 15 F HN 0.589 nan 8.300 nan 0.000 0.603 16 c N 3.515 121.218 118.600 -1.496 0.000 3.239 16 c HA 0.531 5.101 4.570 0.000 0.000 0.317 16 c C 0.002 173.258 174.090 -1.390 0.000 1.310 16 c CA -1.130 54.606 56.329 -0.989 0.000 1.371 16 c CB 0.821 43.198 42.510 -0.222 0.000 1.714 16 c HN 0.917 nan 8.230 nan 0.000 0.473 17 F N 0.015 119.686 119.950 -0.465 0.000 2.637 17 F HA 0.356 4.883 4.527 0.000 0.000 0.284 17 F C 1.445 177.402 175.800 0.262 0.000 1.105 17 F CA -0.323 57.593 58.000 -0.140 0.000 1.356 17 F CB 0.235 39.245 39.000 0.017 0.000 1.096 17 F HN 0.391 nan 8.300 nan 0.000 0.616 18 R N 1.167 121.868 120.500 0.335 0.000 2.338 18 R HA 0.243 4.583 4.340 0.000 0.000 0.317 18 R C 0.388 176.869 176.300 0.302 0.000 0.968 18 R CA -0.514 55.780 56.100 0.322 0.000 0.849 18 R CB 0.842 31.302 30.300 0.267 0.000 1.128 18 R HN -0.041 nan 8.270 nan 0.000 0.448 19 N N 2.070 120.936 118.700 0.277 0.000 2.149 19 N HA -0.201 4.539 4.740 0.000 0.000 0.188 19 N C 1.480 177.111 175.510 0.202 0.000 1.019 19 N CA 1.811 55.013 53.050 0.254 0.000 0.857 19 N CB -0.117 38.517 38.487 0.245 0.000 0.997 19 N HN 0.681 nan 8.380 nan 0.000 0.426 20 A N 0.004 122.934 122.820 0.184 0.000 1.968 20 A HA -0.139 4.181 4.320 0.000 0.000 0.217 20 A C 2.109 179.779 177.584 0.144 0.000 1.169 20 A CA 0.783 52.905 52.037 0.142 0.000 0.638 20 A CB -0.795 18.280 19.000 0.125 0.000 0.812 20 A HN 0.411 nan 8.150 nan 0.000 0.446 21 Y N 0.297 120.645 120.300 0.080 0.000 2.128 21 Y HA -0.308 4.243 4.550 0.000 0.000 0.284 21 Y C 2.477 178.399 175.900 0.036 0.000 1.154 21 Y CA 1.763 59.902 58.100 0.065 0.000 1.149 21 Y CB -0.879 37.627 38.460 0.077 0.000 0.976 21 Y HN 0.354 nan 8.280 nan 0.000 0.505 22 c N 0.434 119.010 118.600 -0.040 0.000 2.429 22 c HA -0.163 4.407 4.570 0.000 0.000 0.277 22 c C 2.599 176.593 174.090 -0.161 0.000 1.262 22 c CA 1.525 57.748 56.329 -0.177 0.000 1.733 22 c CB -1.749 40.741 42.510 -0.033 0.000 2.010 22 c HN 0.736 nan 8.230 nan 0.000 0.483 23 N N 0.796 119.476 118.700 -0.033 0.000 2.104 23 N HA -0.163 4.577 4.740 0.000 0.000 0.190 23 N C 1.588 177.054 175.510 -0.074 0.000 1.024 23 N CA 1.654 54.697 53.050 -0.012 0.000 0.853 23 N CB -0.145 38.373 38.487 0.051 0.000 1.008 23 N HN 0.576 nan 8.380 nan 0.000 0.424 24 E N -0.268 119.872 120.200 -0.101 0.000 2.072 24 E HA -0.143 4.207 4.350 0.000 0.000 0.191 24 E C 1.737 178.228 176.600 -0.180 0.000 0.985 24 E CA 0.922 57.257 56.400 -0.109 0.000 0.801 24 E CB -0.011 29.641 29.700 -0.080 0.000 0.750 24 E HN 0.385 nan 8.360 nan 0.000 0.452 25 E N 0.244 120.248 120.200 -0.327 0.000 2.072 25 E HA -0.161 4.190 4.350 0.000 0.000 0.191 25 E C 2.260 178.666 176.600 -0.323 0.000 0.985 25 E CA 0.713 56.887 56.400 -0.377 0.000 0.801 25 E CB -0.451 28.870 29.700 -0.632 0.000 0.750 25 E HN 0.320 nan 8.360 nan 0.000 0.452 26 c N 0.814 119.240 118.600 -0.290 0.000 2.429 26 c HA -0.121 4.449 4.570 0.000 0.000 0.277 26 c C 2.992 176.998 174.090 -0.140 0.000 1.262 26 c CA 1.763 57.956 56.329 -0.225 0.000 1.733 26 c CB -1.256 41.150 42.510 -0.175 0.000 2.010 26 c HN 0.598 nan 8.230 nan 0.000 0.483 27 T N -1.210 113.284 114.554 -0.100 0.000 2.985 27 T HA -0.077 4.273 4.350 0.000 0.000 0.266 27 T C 1.632 176.299 174.700 -0.055 0.000 1.076 27 T CA 0.934 62.999 62.100 -0.057 0.000 1.135 27 T CB -0.337 68.511 68.868 -0.033 0.000 0.890 27 T HN 0.537 nan 8.240 nan 0.000 0.480 28 K N 0.785 121.140 120.400 -0.075 0.000 2.152 28 K HA 0.101 4.421 4.320 0.000 0.000 0.206 28 K C 1.639 178.210 176.600 -0.047 0.000 1.048 28 K CA 1.019 57.273 56.287 -0.054 0.000 0.933 28 K CB -0.293 32.170 32.500 -0.060 0.000 0.721 28 K HN 0.390 nan 8.250 nan 0.000 0.447 29 L N 0.449 121.627 121.223 -0.076 0.000 2.629 29 L HA 0.079 4.420 4.340 0.000 0.000 0.230 29 L C 0.162 177.018 176.870 -0.023 0.000 1.151 29 L CA 0.162 54.965 54.840 -0.063 0.000 0.924 29 L CB 0.014 42.000 42.059 -0.122 0.000 1.137 29 L HN 0.131 nan 8.230 nan 0.000 0.457 30 K N -0.639 119.749 120.400 -0.020 0.000 3.391 30 K HA -0.143 4.178 4.320 0.000 0.000 0.307 30 K C 0.823 177.418 176.600 -0.008 0.000 1.304 30 K CA 0.425 56.711 56.287 -0.001 0.000 0.904 30 K CB -1.823 30.692 32.500 0.026 0.000 1.293 30 K HN 0.520 nan 8.250 nan 0.000 0.470 31 G N 0.896 109.676 108.800 -0.035 0.000 2.636 31 G HA2 0.007 3.967 3.960 0.000 0.000 0.246 31 G HA3 0.007 3.967 3.960 0.000 0.000 0.246 31 G C 0.663 175.560 174.900 -0.004 0.000 1.216 31 G CA 0.128 45.209 45.100 -0.032 0.000 0.854 31 G HN 0.348 nan 8.290 nan 0.000 0.572 32 E N -0.894 119.322 120.200 0.028 0.000 2.112 32 E HA 0.048 4.398 4.350 0.000 0.000 0.190 32 E C 1.110 177.742 176.600 0.053 0.000 0.979 32 E CA 1.106 57.529 56.400 0.039 0.000 0.814 32 E CB 0.143 29.873 29.700 0.050 0.000 0.762 32 E HN 0.542 nan 8.360 nan 0.000 0.460 33 S N -2.212 113.549 115.700 0.102 0.000 2.636 33 S HA 0.717 5.187 4.470 0.000 0.000 0.266 33 S C -0.317 174.400 174.600 0.194 0.000 1.147 33 S CA -0.594 57.689 58.200 0.139 0.000 0.815 33 S CB 1.694 64.990 63.200 0.160 0.000 1.119 33 S HN 0.237 nan 8.310 nan 0.000 0.470 34 G N -0.318 108.607 108.800 0.208 0.000 2.506 34 G HA2 0.680 4.640 3.960 0.000 0.000 0.292 34 G HA3 0.680 4.640 3.960 0.000 0.000 0.292 34 G C -1.869 173.215 174.900 0.306 0.000 1.425 34 G CA -0.095 45.126 45.100 0.201 0.000 0.788 34 G HN 1.930 nan 8.290 nan 0.000 0.490 35 Y N -2.287 118.078 120.300 0.109 0.000 2.670 35 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 35 Y C -0.735 175.258 175.900 0.156 0.000 1.185 35 Y CA -2.103 56.083 58.100 0.143 0.000 1.053 35 Y CB 1.104 39.671 38.460 0.178 0.000 1.298 35 Y HN 0.875 nan 8.280 nan 0.000 0.459 36 c N 3.448 122.089 118.600 0.069 0.000 2.225 36 c HA 0.483 5.053 4.570 0.000 0.000 0.328 36 c C -0.222 173.938 174.090 0.116 0.000 1.187 36 c CA -0.248 56.102 56.329 0.035 0.000 1.665 36 c CB -1.140 41.502 42.510 0.219 0.000 2.253 36 c HN 0.776 nan 8.230 nan 0.000 0.497 37 Q N 5.545 125.270 119.800 -0.125 0.000 2.361 37 Q HA 0.309 4.649 4.340 0.000 0.000 0.250 37 Q C -0.926 175.232 176.000 0.264 0.000 1.023 37 Q CA 0.110 56.013 55.803 0.166 0.000 0.915 37 Q CB 0.117 28.934 28.738 0.131 0.000 1.238 37 Q HN 0.763 nan 8.270 nan 0.000 0.451 38 W N 3.170 124.509 121.300 0.065 0.000 2.181 38 W HA 0.356 5.016 4.660 0.000 0.000 0.335 38 W C 1.003 177.545 176.519 0.038 0.000 1.310 38 W CA 0.360 57.727 57.345 0.037 0.000 1.226 38 W CB 0.394 29.896 29.460 0.069 0.000 1.155 38 W HN 0.857 nan 8.180 nan 0.000 0.565 39 A N 2.251 125.176 122.820 0.174 0.000 2.745 39 A HA -0.190 4.130 4.320 0.000 0.000 0.296 39 A C 1.016 178.625 177.584 0.041 0.000 1.500 39 A CA 0.912 53.008 52.037 0.100 0.000 0.766 39 A CB -2.142 16.944 19.000 0.144 0.000 1.030 39 A HN 0.945 nan 8.150 nan 0.000 0.489 40 S N -1.094 114.607 115.700 0.001 0.000 2.612 40 S HA 0.454 4.924 4.470 0.000 0.000 0.253 40 S C -0.734 173.708 174.600 -0.264 0.000 1.346 40 S CA -0.186 57.953 58.200 -0.100 0.000 0.976 40 S CB 0.060 63.151 63.200 -0.182 0.000 0.949 40 S HN 0.218 nan 8.310 nan 0.000 0.584 41 P HA -0.003 nan 4.420 nan 0.000 0.223 41 P C -0.099 176.745 177.300 -0.761 0.000 1.144 41 P CA 1.177 63.862 63.100 -0.692 0.000 0.783 41 P CB -0.158 30.926 31.700 -1.026 0.000 0.771 42 Y N -1.842 118.331 120.300 -0.211 0.000 2.584 42 Y HA 0.486 5.036 4.550 0.000 0.000 0.254 42 Y C 1.624 177.445 175.900 -0.131 0.000 1.177 42 Y CA -0.009 57.980 58.100 -0.184 0.000 1.216 42 Y CB -0.219 38.077 38.460 -0.273 0.000 1.172 42 Y HN -0.066 nan 8.280 nan 0.000 0.529 43 G N 0.697 109.466 108.800 -0.051 0.000 2.615 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 43 G C -0.749 174.122 174.900 -0.049 0.000 1.339 43 G CA -0.987 44.102 45.100 -0.019 0.000 0.884 43 G HN 0.193 nan 8.290 nan 0.000 0.559 44 N N 1.460 120.100 118.700 -0.099 0.000 2.452 44 N HA 0.562 5.302 4.740 0.000 0.000 0.266 44 N C 0.335 175.695 175.510 -0.251 0.000 1.209 44 N CA 1.063 53.923 53.050 -0.317 0.000 0.929 44 N CB 1.138 39.098 38.487 -0.879 0.000 1.063 44 N HN 1.456 nan 8.380 nan 0.000 0.472 45 A N 1.605 124.354 122.820 -0.118 0.000 2.488 45 A HA 0.441 4.761 4.320 0.000 0.000 0.298 45 A C -0.547 177.107 177.584 0.117 0.000 1.044 45 A CA -0.711 51.341 52.037 0.024 0.000 0.693 45 A CB 0.698 19.722 19.000 0.040 0.000 1.272 45 A HN 0.677 nan 8.150 nan 0.000 0.402 46 c N 1.491 120.147 118.600 0.093 0.000 2.648 46 c HA 0.376 4.946 4.570 0.000 0.000 0.419 46 c C 0.043 174.116 174.090 -0.028 0.000 1.352 46 c CA 0.417 56.728 56.329 -0.029 0.000 1.816 46 c CB -1.554 40.886 42.510 -0.116 0.000 2.598 46 c HN 0.697 nan 8.230 nan 0.000 0.598 47 Y N 1.954 121.989 120.300 -0.441 0.000 2.364 47 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 47 Y C -0.016 175.557 175.900 -0.544 0.000 0.975 47 Y CA -0.371 57.335 58.100 -0.657 0.000 1.089 47 Y CB 0.792 38.710 38.460 -0.903 0.000 1.192 47 Y HN 0.784 nan 8.280 nan 0.000 0.454 48 c N 5.281 123.303 118.600 -0.964 0.000 2.493 48 c HA 0.532 5.102 4.570 0.000 0.000 0.326 48 c C -1.220 172.378 174.090 -0.821 0.000 1.200 48 c CA -1.048 54.885 56.329 -0.659 0.000 1.739 48 c CB 0.382 42.628 42.510 -0.440 0.000 2.300 48 c HN 0.754 nan 8.230 nan 0.000 0.500 49 Y N 0.945 121.154 120.300 -0.153 0.000 2.360 49 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 49 Y C 0.835 176.688 175.900 -0.078 0.000 1.039 49 Y CA -0.632 57.418 58.100 -0.083 0.000 1.109 49 Y CB 0.812 39.281 38.460 0.014 0.000 1.201 49 Y HN 0.736 nan 8.280 nan 0.000 0.458 50 K N 1.515 121.960 120.400 0.075 0.000 3.167 50 K HA -0.196 4.125 4.320 0.000 0.000 0.272 50 K C -0.960 175.639 176.600 -0.001 0.000 1.137 50 K CA 0.153 56.464 56.287 0.040 0.000 0.800 50 K CB -1.761 30.773 32.500 0.057 0.000 1.253 50 K HN 0.617 nan 8.250 nan 0.000 0.497 51 L N 1.237 122.434 121.223 -0.043 0.000 2.485 51 L HA 0.093 4.433 4.340 0.000 0.000 0.275 51 L C -1.647 175.231 176.870 0.014 0.000 1.207 51 L CA -1.637 53.180 54.840 -0.039 0.000 0.855 51 L CB -0.043 41.961 42.059 -0.091 0.000 1.114 51 L HN -0.117 nan 8.230 nan 0.000 0.485 52 P HA -0.063 nan 4.420 nan 0.000 0.266 52 P C 0.021 177.415 177.300 0.157 0.000 1.193 52 P CA 0.029 63.186 63.100 0.095 0.000 0.770 52 P CB 0.513 32.288 31.700 0.126 0.000 0.836 53 D N 1.072 121.529 120.400 0.095 0.000 2.264 53 D HA -0.165 4.476 4.640 0.000 0.000 0.208 53 D C 1.556 177.943 176.300 0.144 0.000 0.966 53 D CA 1.092 55.142 54.000 0.084 0.000 0.864 53 D CB -0.104 40.721 40.800 0.042 0.000 0.933 53 D HN 0.607 nan 8.370 nan 0.000 0.499 54 H N 0.216 119.277 119.070 -0.015 0.000 2.518 54 H HA -0.019 4.537 4.556 0.000 0.000 0.289 54 H C 0.523 175.842 175.328 -0.014 0.000 1.051 54 H CA 0.189 56.230 56.048 -0.011 0.000 1.280 54 H CB -0.972 28.785 29.762 -0.009 0.000 1.380 54 H HN -0.149 nan 8.280 nan 0.000 0.566 55 V N 4.480 124.313 119.914 -0.134 0.000 2.470 55 V HA 0.130 4.250 4.120 0.000 0.000 0.276 55 V C -1.988 174.031 176.094 -0.125 0.000 1.040 55 V CA -1.316 60.827 62.300 -0.262 0.000 1.008 55 V CB 0.952 32.671 31.823 -0.172 0.000 0.990 55 V HN 0.262 nan 8.190 nan 0.000 0.477 56 P HA 0.247 nan 4.420 nan 0.000 0.268 56 P C -0.321 176.946 177.300 -0.054 0.000 1.204 56 P CA 0.190 63.256 63.100 -0.057 0.000 0.768 56 P CB 0.410 32.088 31.700 -0.037 0.000 0.842 57 I N -0.908 119.638 120.570 -0.039 0.000 3.067 57 I HA 0.717 4.887 4.170 0.000 0.000 0.312 57 I C 0.058 176.160 176.117 -0.025 0.000 1.073 57 I CA -2.018 59.261 61.300 -0.036 0.000 1.016 57 I CB 1.894 39.864 38.000 -0.051 0.000 1.227 57 I HN -0.043 nan 8.210 nan 0.000 0.456 58 R N 2.633 123.109 120.500 -0.040 0.000 2.489 58 R HA 0.460 4.800 4.340 0.000 0.000 0.287 58 R C -0.775 175.459 176.300 -0.111 0.000 1.053 58 R CA -0.003 55.995 56.100 -0.171 0.000 1.036 58 R CB 0.332 30.353 30.300 -0.466 0.000 0.966 58 R HN 0.654 nan 8.270 nan 0.000 0.432 59 V N 1.994 121.855 119.914 -0.089 0.000 3.113 59 V HA 0.764 4.884 4.120 0.000 0.000 0.316 59 V C -2.389 173.719 176.094 0.024 0.000 1.125 59 V CA -2.928 59.375 62.300 0.004 0.000 1.026 59 V CB 1.746 33.585 31.823 0.025 0.000 1.080 59 V HN 0.717 nan 8.190 nan 0.000 0.444 60 P HA 0.520 nan 4.420 nan 0.000 0.266 60 P C 0.406 177.758 177.300 0.085 0.000 1.195 60 P CA 1.873 65.040 63.100 0.113 0.000 0.768 60 P CB 0.373 32.132 31.700 0.099 0.000 0.838 61 G N 1.378 110.235 108.800 0.094 0.000 2.342 61 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 61 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 61 G C -1.395 173.541 174.900 0.060 0.000 1.243 61 G CA -0.824 44.327 45.100 0.085 0.000 1.083 61 G HN 0.517 nan 8.290 nan 0.000 0.500 62 K N -1.133 119.289 120.400 0.036 0.000 2.238 62 K HA 0.609 4.929 4.320 0.000 0.000 0.239 62 K C 0.061 176.562 176.600 -0.165 0.000 0.987 62 K CA -0.315 55.898 56.287 -0.124 0.000 0.857 62 K CB 2.208 34.523 32.500 -0.308 0.000 1.154 62 K HN 0.867 nan 8.250 nan 0.000 0.439 63 c N 2.891 121.376 118.600 -0.192 0.000 2.585 63 c HA 0.300 4.870 4.570 0.000 0.000 0.406 63 c C -0.134 173.785 174.090 -0.285 0.000 1.312 63 c CA -0.046 56.206 56.329 -0.127 0.000 1.924 63 c CB -1.044 41.415 42.510 -0.086 0.000 2.578 63 c HN 0.679 nan 8.230 nan 0.000 0.580 64 H N 0.000 119.104 119.070 0.057 0.000 2.539 64 H HA 0.000 4.556 4.556 0.000 0.000 0.296 64 H CA 0.000 56.095 56.048 0.078 0.000 1.023 64 H CB 0.000 29.816 29.762 0.090 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496