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 2cg6_1_A DATA FIRST_RESID 62 DATA SEQUENCE AEETcFDKYT GNTYRVGDTY ERPKDSMIWD cTcIGAGRGR IScTIANRcH DATA SEQUENCE EGGQSYKIGD TWRRPHETGG YMLEcVcLGN GKGEWTcKPI 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.592 177.584 0.013 0.000 1.274 62 A CA 0.000 52.041 52.037 0.007 0.000 0.836 62 A CB 0.000 19.003 19.000 0.004 0.000 0.831 63 E N 0.272 120.483 120.200 0.018 0.000 2.445 63 E HA 0.442 4.792 4.350 -0.001 0.000 0.273 63 E C -0.695 175.922 176.600 0.029 0.000 0.961 63 E CA -0.945 55.470 56.400 0.024 0.000 0.807 63 E CB 1.851 31.570 29.700 0.032 0.000 1.362 63 E HN 0.764 nan 8.360 nan 0.000 0.453 64 E N 0.964 121.185 120.200 0.034 0.000 2.415 64 E HA 0.062 4.412 4.350 -0.001 0.000 0.262 64 E C -0.840 175.794 176.600 0.057 0.000 1.038 64 E CA 0.253 56.677 56.400 0.040 0.000 0.921 64 E CB 0.578 30.302 29.700 0.040 0.000 0.950 64 E HN 0.507 nan 8.360 nan 0.000 0.438 65 T N 0.405 114.998 114.554 0.064 0.000 2.907 65 T HA 0.621 4.970 4.350 -0.001 0.000 0.290 65 T C -0.533 174.238 174.700 0.119 0.000 1.066 65 T CA -0.950 61.204 62.100 0.090 0.000 1.012 65 T CB 1.156 70.068 68.868 0.074 0.000 1.184 65 T HN 0.491 nan 8.240 nan 0.000 0.522 66 c N 1.095 119.796 118.600 0.169 0.000 2.614 66 c HA 0.812 5.382 4.570 -0.001 0.000 0.320 66 c C -0.883 173.365 174.090 0.262 0.000 1.200 66 c CA -0.914 55.536 56.329 0.202 0.000 1.700 66 c CB 0.791 43.429 42.510 0.213 0.000 2.275 66 c HN 0.895 nan 8.230 nan 0.000 0.492 67 F N 2.505 122.509 119.950 0.090 0.000 2.467 67 F HA 0.442 4.968 4.527 -0.002 0.000 0.336 67 F C -0.231 175.625 175.800 0.093 0.000 1.123 67 F CA -0.348 57.686 58.000 0.057 0.000 0.964 67 F CB 0.693 39.692 39.000 -0.001 0.000 1.136 67 F HN 0.601 nan 8.300 nan 0.000 0.447 68 D N 6.592 126.573 120.400 -0.698 0.000 2.373 68 D HA 0.110 4.750 4.640 -0.001 0.000 0.227 68 D C 0.713 176.484 176.300 -0.881 0.000 1.091 68 D CA -0.221 53.519 54.000 -0.433 0.000 0.840 68 D CB 1.318 42.115 40.800 -0.005 0.000 1.060 68 D HN 0.835 nan 8.370 nan 0.000 0.502 69 K N 2.887 122.898 120.400 -0.649 0.000 2.362 69 K HA -0.161 4.158 4.320 -0.001 0.000 0.200 69 K C 0.687 177.000 176.600 -0.478 0.000 1.046 69 K CA 1.029 56.991 56.287 -0.540 0.000 0.952 69 K CB -0.115 32.151 32.500 -0.391 0.000 0.753 69 K HN 0.404 nan 8.250 nan 0.000 0.466 70 Y N 2.068 122.292 120.300 -0.127 0.000 2.347 70 Y HA -0.044 4.506 4.550 -0.001 0.000 0.294 70 Y C 2.813 178.694 175.900 -0.033 0.000 1.117 70 Y CA 1.220 59.289 58.100 -0.053 0.000 1.184 70 Y CB -0.203 38.237 38.460 -0.034 0.000 1.047 70 Y HN 0.273 nan 8.280 nan 0.000 0.546 71 T N -4.070 110.538 114.554 0.090 0.000 3.067 71 T HA 0.297 4.647 4.350 -0.001 0.000 0.257 71 T C 1.910 176.586 174.700 -0.040 0.000 1.105 71 T CA 0.577 62.712 62.100 0.059 0.000 1.104 71 T CB -0.243 68.692 68.868 0.113 0.000 0.925 71 T HN 0.486 nan 8.240 nan 0.000 0.498 72 G N 1.357 110.055 108.800 -0.171 0.000 2.162 72 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 72 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 72 G C -0.141 174.689 174.900 -0.117 0.000 0.976 72 G CA 0.176 45.197 45.100 -0.132 0.000 0.655 72 G HN 0.703 nan 8.290 nan 0.000 0.533 73 N N -0.247 118.272 118.700 -0.301 0.000 2.472 73 N HA 0.597 5.337 4.740 -0.001 0.000 0.289 73 N C -0.389 174.837 175.510 -0.474 0.000 1.156 73 N CA -0.372 52.448 53.050 -0.383 0.000 0.940 73 N CB 1.092 39.187 38.487 -0.655 0.000 1.200 73 N HN 0.056 nan 8.380 nan 0.000 0.511 74 T N 1.399 115.737 114.554 -0.361 0.000 2.837 74 T HA 0.346 4.696 4.350 -0.001 0.000 0.285 74 T C -1.033 173.299 174.700 -0.612 0.000 0.984 74 T CA -0.107 61.850 62.100 -0.238 0.000 1.049 74 T CB 0.217 69.073 68.868 -0.020 0.000 0.947 74 T HN 0.239 nan 8.240 nan 0.000 0.472 75 Y N 0.942 121.205 120.300 -0.061 0.000 2.509 75 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 75 Y C 0.696 176.599 175.900 0.006 0.000 1.038 75 Y CA -1.372 56.691 58.100 -0.062 0.000 1.089 75 Y CB 1.347 39.742 38.460 -0.108 0.000 1.241 75 Y HN 0.411 nan 8.280 nan 0.000 0.468 76 R N 0.309 120.909 120.500 0.167 0.000 2.500 76 R HA 0.461 4.801 4.340 -0.001 0.000 0.275 76 R C -0.888 175.494 176.300 0.137 0.000 1.051 76 R CA -0.763 55.409 56.100 0.119 0.000 1.088 76 R CB 0.727 31.076 30.300 0.083 0.000 1.063 76 R HN 0.407 nan 8.270 nan 0.000 0.511 77 V N 2.586 122.561 119.914 0.101 0.000 2.694 77 V HA 0.084 4.203 4.120 -0.001 0.000 0.306 77 V C 1.487 177.629 176.094 0.080 0.000 1.054 77 V CA 2.185 64.538 62.300 0.088 0.000 1.161 77 V CB 0.706 32.568 31.823 0.065 0.000 0.916 77 V HN 1.089 nan 8.190 nan 0.000 0.490 78 G N 3.915 112.760 108.800 0.076 0.000 2.258 78 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.233 78 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.233 78 G C -0.010 174.937 174.900 0.079 0.000 1.006 78 G CA 0.054 45.192 45.100 0.063 0.000 0.620 78 G HN 0.679 nan 8.290 nan 0.000 0.511 79 D N 2.018 122.490 120.400 0.120 0.000 2.443 79 D HA 0.492 5.131 4.640 -0.001 0.000 0.239 79 D C 0.984 177.367 176.300 0.138 0.000 1.136 79 D CA 1.359 55.454 54.000 0.157 0.000 0.879 79 D CB 1.150 42.109 40.800 0.264 0.000 1.195 79 D HN 0.579 nan 8.370 nan 0.000 0.443 80 T N -0.699 113.926 114.554 0.118 0.000 2.908 80 T HA 0.755 5.104 4.350 -0.001 0.000 0.290 80 T C -0.543 174.230 174.700 0.123 0.000 1.034 80 T CA -0.898 61.226 62.100 0.040 0.000 1.010 80 T CB 1.294 70.151 68.868 -0.018 0.000 1.068 80 T HN 0.463 nan 8.240 nan 0.000 0.481 81 Y N -1.530 118.689 120.300 -0.136 0.000 2.725 81 Y HA 0.736 5.286 4.550 -0.000 0.000 0.333 81 Y C -1.245 174.613 175.900 -0.070 0.000 1.242 81 Y CA -1.405 56.629 58.100 -0.110 0.000 1.059 81 Y CB 1.013 39.340 38.460 -0.221 0.000 1.306 81 Y HN 0.640 nan 8.280 nan 0.000 0.454 82 E N 1.356 121.637 120.200 0.134 0.000 2.191 82 E HA 0.413 4.762 4.350 -0.001 0.000 0.278 82 E C -1.305 175.410 176.600 0.192 0.000 0.972 82 E CA -1.149 55.293 56.400 0.070 0.000 0.804 82 E CB 2.205 31.953 29.700 0.078 0.000 1.110 82 E HN 0.538 nan 8.360 nan 0.000 0.394 83 R N 4.031 124.611 120.500 0.133 0.000 2.310 83 R HA 0.296 4.635 4.340 -0.001 0.000 0.316 83 R C -2.616 173.792 176.300 0.180 0.000 1.004 83 R CA -1.973 54.243 56.100 0.193 0.000 0.900 83 R CB 0.752 31.124 30.300 0.119 0.000 1.152 83 R HN 0.184 nan 8.270 nan 0.000 0.513 84 P HA 0.069 nan 4.420 nan 0.000 0.271 84 P C -1.487 175.887 177.300 0.124 0.000 1.233 84 P CA 0.005 63.184 63.100 0.133 0.000 0.764 84 P CB 0.781 32.545 31.700 0.105 0.000 0.825 85 K N 2.847 123.333 120.400 0.143 0.000 2.553 85 K HA 0.195 4.514 4.320 -0.001 0.000 0.250 85 K C -0.932 175.739 176.600 0.117 0.000 0.953 85 K CA -0.506 55.821 56.287 0.067 0.000 0.800 85 K CB 1.129 33.547 32.500 -0.137 0.000 1.243 85 K HN 0.305 nan 8.250 nan 0.000 0.435 86 D N 2.806 123.255 120.400 0.082 0.000 2.689 86 D HA -0.153 4.486 4.640 -0.001 0.000 0.237 86 D C -0.546 175.793 176.300 0.064 0.000 1.148 86 D CA 1.669 55.715 54.000 0.076 0.000 0.656 86 D CB -1.306 39.546 40.800 0.088 0.000 1.050 86 D HN 0.770 nan 8.370 nan 0.000 0.426 87 S N -2.668 113.065 115.700 0.055 0.000 3.445 87 S HA -0.296 4.174 4.470 -0.001 0.000 0.319 87 S C 0.524 175.135 174.600 0.018 0.000 1.209 87 S CA 1.572 59.792 58.200 0.033 0.000 0.934 87 S CB -0.857 62.352 63.200 0.016 0.000 0.999 87 S HN 0.567 nan 8.310 nan 0.000 0.582 88 M N 0.735 120.356 119.600 0.035 0.000 2.662 88 M HA 0.618 5.097 4.480 -0.001 0.000 0.310 88 M C -0.334 175.972 176.300 0.009 0.000 1.204 88 M CA -0.586 54.695 55.300 -0.032 0.000 0.891 88 M CB 1.347 33.868 32.600 -0.131 0.000 1.732 88 M HN -0.030 nan 8.290 nan 0.000 0.467 89 I N 1.575 122.108 120.570 -0.063 0.000 2.354 89 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 89 I C -1.329 174.746 176.117 -0.070 0.000 1.007 89 I CA -0.411 60.891 61.300 0.002 0.000 1.167 89 I CB 0.557 38.558 38.000 0.002 0.000 1.320 89 I HN 0.697 nan 8.210 nan 0.000 0.458 90 W N 4.610 125.860 121.300 -0.082 0.000 2.381 90 W HA 0.350 5.009 4.660 -0.001 0.000 0.329 90 W C 0.122 176.548 176.519 -0.155 0.000 1.157 90 W CA -0.310 56.966 57.345 -0.116 0.000 1.240 90 W CB 0.677 30.049 29.460 -0.147 0.000 1.199 90 W HN 0.326 nan 8.180 nan 0.000 0.579 91 D N 2.215 122.649 120.400 0.057 0.000 2.373 91 D HA 0.327 4.967 4.640 -0.001 0.000 0.227 91 D C -0.594 175.609 176.300 -0.161 0.000 1.091 91 D CA -0.091 53.864 54.000 -0.075 0.000 0.840 91 D CB 0.758 41.522 40.800 -0.060 0.000 1.060 91 D HN 0.136 nan 8.370 nan 0.000 0.502 92 c N 1.360 119.701 118.600 -0.433 0.000 2.562 92 c HA 0.760 5.329 4.570 -0.001 0.000 0.332 92 c C 0.343 174.082 174.090 -0.585 0.000 1.201 92 c CA -0.509 55.453 56.329 -0.611 0.000 1.803 92 c CB 1.907 43.787 42.510 -1.050 0.000 2.328 92 c HN 0.500 nan 8.230 nan 0.000 0.500 93 T N 0.508 114.863 114.554 -0.332 0.000 2.921 93 T HA 0.236 4.585 4.350 -0.001 0.000 0.297 93 T C -0.598 174.087 174.700 -0.025 0.000 1.013 93 T CA -0.246 61.770 62.100 -0.140 0.000 0.990 93 T CB 1.133 69.960 68.868 -0.068 0.000 1.023 93 T HN 0.861 nan 8.240 nan 0.000 0.447 94 c N 6.230 124.881 118.600 0.085 0.000 2.595 94 c HA 0.265 4.834 4.570 -0.001 0.000 0.374 94 c C 1.789 175.926 174.090 0.078 0.000 1.250 94 c CA -0.571 55.833 56.329 0.124 0.000 1.595 94 c CB -2.347 40.280 42.510 0.196 0.000 2.257 94 c HN 0.797 nan 8.230 nan 0.000 0.568 95 I N 4.697 125.301 120.570 0.056 0.000 2.400 95 I HA 0.171 4.340 4.170 -0.001 0.000 0.248 95 I C 2.185 178.330 176.117 0.048 0.000 1.109 95 I CA 1.986 63.311 61.300 0.042 0.000 1.425 95 I CB -1.639 36.378 38.000 0.027 0.000 1.094 95 I HN 1.005 nan 8.210 nan 0.000 0.425 96 G N 1.036 109.870 108.800 0.057 0.000 5.347 96 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.299 96 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.299 96 G C 0.945 175.871 174.900 0.042 0.000 1.492 96 G CA 0.909 46.042 45.100 0.055 0.000 0.991 96 G HN 1.169 nan 8.290 nan 0.000 0.749 97 A N 0.109 122.950 122.820 0.034 0.000 2.832 97 A HA 0.367 4.687 4.320 -0.001 0.000 0.280 97 A C 2.247 179.847 177.584 0.026 0.000 1.464 97 A CA 1.687 53.740 52.037 0.027 0.000 0.804 97 A CB -1.625 17.390 19.000 0.025 0.000 1.020 97 A HN 3.146 nan 8.150 nan 0.000 0.563 98 G N -2.067 106.750 108.800 0.028 0.000 2.184 98 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.264 98 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.264 98 G C 0.479 175.395 174.900 0.028 0.000 0.975 98 G CA 0.957 46.072 45.100 0.026 0.000 0.642 98 G HN 1.430 nan 8.290 nan 0.000 0.536 99 R N -0.837 119.683 120.500 0.034 0.000 2.582 99 R HA 0.409 4.748 4.340 -0.001 0.000 0.453 99 R C 1.341 177.671 176.300 0.050 0.000 0.969 99 R CA 0.325 56.447 56.100 0.036 0.000 1.113 99 R CB 0.537 30.855 30.300 0.030 0.000 1.507 99 R HN 1.296 nan 8.270 nan 0.000 0.587 100 G N 2.125 110.962 108.800 0.060 0.000 2.198 100 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 100 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 100 G C 0.040 174.991 174.900 0.085 0.000 1.025 100 G CA -0.056 45.095 45.100 0.085 0.000 0.769 100 G HN 0.110 nan 8.290 nan 0.000 0.507 101 R N -0.314 120.224 120.500 0.064 0.000 2.442 101 R HA 0.442 4.781 4.340 -0.001 0.000 0.291 101 R C 0.753 177.087 176.300 0.056 0.000 1.069 101 R CA -0.011 56.120 56.100 0.053 0.000 1.022 101 R CB 0.459 30.781 30.300 0.036 0.000 0.976 101 R HN 0.425 nan 8.270 nan 0.000 0.443 102 I N 0.593 121.191 120.570 0.048 0.000 2.493 102 I HA 0.165 4.334 4.170 -0.001 0.000 0.298 102 I C 0.429 176.540 176.117 -0.010 0.000 0.998 102 I CA -0.488 60.833 61.300 0.034 0.000 1.137 102 I CB 2.014 40.052 38.000 0.063 0.000 1.310 102 I HN 0.399 nan 8.210 nan 0.000 0.445 103 S N 5.052 120.729 115.700 -0.037 0.000 2.478 103 S HA 0.623 5.092 4.470 -0.001 0.000 0.312 103 S C -1.003 173.551 174.600 -0.076 0.000 1.094 103 S CA -0.379 57.797 58.200 -0.041 0.000 1.081 103 S CB 0.740 63.925 63.200 -0.024 0.000 1.007 103 S HN 0.685 nan 8.310 nan 0.000 0.475 104 c N 3.304 121.876 118.600 -0.046 0.000 2.498 104 c HA 0.855 5.425 4.570 -0.001 0.000 0.316 104 c C 0.331 174.527 174.090 0.176 0.000 1.209 104 c CA -0.741 55.596 56.329 0.013 0.000 1.518 104 c CB 1.068 43.550 42.510 -0.047 0.000 2.147 104 c HN 0.949 nan 8.230 nan 0.000 0.483 105 T N 0.119 114.785 114.554 0.188 0.000 2.918 105 T HA 0.791 5.140 4.350 -0.001 0.000 0.286 105 T C -0.866 173.891 174.700 0.095 0.000 1.026 105 T CA -0.476 61.716 62.100 0.154 0.000 1.031 105 T CB 1.482 70.372 68.868 0.036 0.000 1.046 105 T HN 0.512 nan 8.240 nan 0.000 0.479 106 I N 1.857 122.346 120.570 -0.134 0.000 2.530 106 I HA 0.707 4.876 4.170 -0.001 0.000 0.297 106 I C 0.082 176.046 176.117 -0.255 0.000 1.011 106 I CA -1.103 59.922 61.300 -0.457 0.000 1.107 106 I CB 1.610 38.910 38.000 -1.167 0.000 1.285 106 I HN 1.046 nan 8.210 nan 0.000 0.436 107 A N 4.895 127.583 122.820 -0.220 0.000 2.492 107 A HA 0.296 4.616 4.320 -0.001 0.000 0.254 107 A C -0.161 177.362 177.584 -0.101 0.000 1.091 107 A CA 0.012 51.984 52.037 -0.108 0.000 0.768 107 A CB -0.651 18.321 19.000 -0.047 0.000 1.028 107 A HN 0.811 nan 8.150 nan 0.000 0.498 108 N N 2.141 120.804 118.700 -0.062 0.000 3.170 108 N HA 0.316 5.056 4.740 -0.001 0.000 0.305 108 N C -0.505 174.991 175.510 -0.023 0.000 1.499 108 N CA -0.161 52.863 53.050 -0.043 0.000 1.110 108 N CB 0.536 39.001 38.487 -0.036 0.000 1.390 108 N HN 0.614 nan 8.380 nan 0.000 0.508 109 R N -0.236 120.251 120.500 -0.021 0.000 2.734 109 R HA 0.534 4.873 4.340 -0.001 0.000 0.271 109 R C -1.392 174.868 176.300 -0.066 0.000 1.021 109 R CA -0.685 55.373 56.100 -0.070 0.000 0.893 109 R CB 1.462 31.672 30.300 -0.152 0.000 1.244 109 R HN 0.177 nan 8.270 nan 0.000 0.464 110 c N 0.982 119.511 118.600 -0.119 0.000 2.435 110 c HA 0.561 5.130 4.570 -0.001 0.000 0.333 110 c C -0.524 173.324 174.090 -0.404 0.000 1.202 110 c CA -0.694 55.618 56.329 -0.029 0.000 1.830 110 c CB 0.936 43.575 42.510 0.216 0.000 2.326 110 c HN 0.630 nan 8.230 nan 0.000 0.507 111 H N 2.090 121.150 119.070 -0.017 0.000 2.800 111 H HA 0.491 5.046 4.556 -0.001 0.000 0.322 111 H C -0.698 174.460 175.328 -0.284 0.000 0.979 111 H CA -0.004 55.954 56.048 -0.150 0.000 1.277 111 H CB 1.620 31.344 29.762 -0.064 0.000 1.484 111 H HN 0.652 nan 8.280 nan 0.000 0.512 112 E N 1.424 121.388 120.200 -0.392 0.000 2.308 112 E HA 0.306 4.656 4.350 -0.001 0.000 0.275 112 E C 0.505 176.913 176.600 -0.320 0.000 0.890 112 E CA -0.291 55.786 56.400 -0.537 0.000 0.754 112 E CB 1.794 30.805 29.700 -1.149 0.000 1.207 112 E HN 0.894 nan 8.360 nan 0.000 0.426 113 G N 2.564 111.262 108.800 -0.169 0.000 2.258 113 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.274 113 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.274 113 G C 0.952 175.780 174.900 -0.121 0.000 1.021 113 G CA 1.103 46.136 45.100 -0.111 0.000 0.798 113 G HN 1.494 nan 8.290 nan 0.000 0.507 114 G N -2.419 106.307 108.800 -0.124 0.000 2.179 114 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 114 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 114 G C 0.256 175.040 174.900 -0.193 0.000 0.977 114 G CA 1.070 46.095 45.100 -0.125 0.000 0.641 114 G HN 1.073 nan 8.290 nan 0.000 0.533 115 Q N 0.086 119.698 119.800 -0.314 0.000 2.257 115 Q HA 0.649 4.989 4.340 -0.001 0.000 0.262 115 Q C -0.198 175.391 176.000 -0.685 0.000 0.997 115 Q CA -0.135 55.333 55.803 -0.557 0.000 0.873 115 Q CB 1.883 30.125 28.738 -0.826 0.000 1.312 115 Q HN 0.362 nan 8.270 nan 0.000 0.450 116 S N 1.171 116.421 115.700 -0.750 0.000 2.475 116 S HA 0.666 5.135 4.470 -0.001 0.000 0.298 116 S C -1.546 172.502 174.600 -0.920 0.000 1.119 116 S CA -0.337 57.431 58.200 -0.720 0.000 1.085 116 S CB 0.354 63.337 63.200 -0.362 0.000 1.028 116 S HN 0.387 nan 8.310 nan 0.000 0.489 117 Y N 2.239 122.271 120.300 -0.447 0.000 2.442 117 Y HA 0.456 5.005 4.550 -0.001 0.000 0.344 117 Y C 0.471 176.267 175.900 -0.174 0.000 0.976 117 Y CA -1.000 56.927 58.100 -0.288 0.000 1.040 117 Y CB 1.553 39.804 38.460 -0.348 0.000 1.228 117 Y HN 0.547 nan 8.280 nan 0.000 0.451 118 K N 2.376 122.814 120.400 0.063 0.000 2.138 118 K HA 0.380 4.699 4.320 -0.001 0.000 0.251 118 K C -0.323 176.331 176.600 0.090 0.000 1.015 118 K CA -0.561 55.752 56.287 0.043 0.000 0.917 118 K CB 0.913 33.432 32.500 0.032 0.000 1.021 118 K HN 0.586 nan 8.250 nan 0.000 0.485 119 I N 1.338 121.944 120.570 0.060 0.000 2.683 119 I HA -0.132 4.038 4.170 -0.001 0.000 0.286 119 I C 1.371 177.528 176.117 0.067 0.000 1.175 119 I CA 1.227 62.569 61.300 0.069 0.000 1.429 119 I CB 0.266 38.291 38.000 0.041 0.000 1.371 119 I HN 1.037 nan 8.210 nan 0.000 0.569 120 G N 4.079 112.923 108.800 0.073 0.000 2.241 120 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 120 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 120 G C 0.068 175.008 174.900 0.067 0.000 0.998 120 G CA -0.279 44.852 45.100 0.052 0.000 0.621 120 G HN 0.593 nan 8.290 nan 0.000 0.519 121 D N 1.631 122.104 120.400 0.121 0.000 2.423 121 D HA 0.502 5.142 4.640 -0.001 0.000 0.238 121 D C 1.095 177.482 176.300 0.145 0.000 1.142 121 D CA 1.344 55.445 54.000 0.169 0.000 0.884 121 D CB 1.083 42.054 40.800 0.284 0.000 1.199 121 D HN 0.602 nan 8.370 nan 0.000 0.438 122 T N -1.683 112.939 114.554 0.113 0.000 2.930 122 T HA 0.810 5.159 4.350 -0.001 0.000 0.290 122 T C -0.921 173.852 174.700 0.122 0.000 1.052 122 T CA -1.072 60.997 62.100 -0.050 0.000 1.017 122 T CB 1.389 70.195 68.868 -0.102 0.000 1.137 122 T HN 0.633 nan 8.240 nan 0.000 0.511 123 W N -0.385 120.763 121.300 -0.254 0.000 3.066 123 W HA 0.787 5.446 4.660 -0.001 0.000 0.330 123 W C -1.374 175.068 176.519 -0.128 0.000 1.253 123 W CA -1.332 55.895 57.345 -0.197 0.000 1.187 123 W CB 1.253 30.522 29.460 -0.317 0.000 1.434 123 W HN 0.888 nan 8.180 nan 0.000 0.572 124 R N 2.030 122.612 120.500 0.137 0.000 2.637 124 R HA 0.820 5.159 4.340 -0.001 0.000 0.291 124 R C -0.812 175.558 176.300 0.118 0.000 0.963 124 R CA -0.945 55.183 56.100 0.045 0.000 0.901 124 R CB 1.648 31.976 30.300 0.045 0.000 1.160 124 R HN 0.801 nan 8.270 nan 0.000 0.457 125 R N 2.523 123.066 120.500 0.071 0.000 2.664 125 R HA 0.423 4.762 4.340 -0.001 0.000 0.260 125 R C -3.135 173.190 176.300 0.041 0.000 1.062 125 R CA -1.779 54.370 56.100 0.082 0.000 0.902 125 R CB 1.814 32.199 30.300 0.142 0.000 1.258 125 R HN 0.370 nan 8.270 nan 0.000 0.465 126 P HA 0.036 nan 4.420 nan 0.000 0.278 126 P C -0.886 176.388 177.300 -0.043 0.000 1.238 126 P CA -0.118 62.977 63.100 -0.008 0.000 0.794 126 P CB 0.611 32.305 31.700 -0.010 0.000 0.955 127 H N 2.558 121.480 119.070 -0.247 0.000 2.848 127 H HA 0.000 4.555 4.556 -0.001 0.000 0.341 127 H C 0.743 175.947 175.328 -0.207 0.000 1.060 127 H CA 0.460 56.328 56.048 -0.301 0.000 1.444 127 H CB 0.850 30.165 29.762 -0.744 0.000 1.446 127 H HN 0.348 nan 8.280 nan 0.000 0.583 128 E N 2.050 122.047 120.200 -0.339 0.000 2.268 128 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 128 E C 1.656 178.251 176.600 -0.008 0.000 0.995 128 E CA 1.584 57.899 56.400 -0.141 0.000 0.836 128 E CB 0.132 29.731 29.700 -0.168 0.000 0.763 128 E HN 0.764 nan 8.360 nan 0.000 0.491 129 T N -4.465 110.184 114.554 0.158 0.000 2.964 129 T HA 0.231 4.580 4.350 -0.001 0.000 0.249 129 T C 1.929 176.700 174.700 0.118 0.000 1.000 129 T CA 0.155 62.342 62.100 0.145 0.000 0.992 129 T CB 0.028 68.987 68.868 0.152 0.000 1.087 129 T HN 0.168 nan 8.240 nan 0.000 0.489 130 G N 1.015 109.889 108.800 0.123 0.000 2.430 130 G HA2 0.365 4.324 3.960 -0.001 0.000 0.216 130 G HA3 0.365 4.324 3.960 -0.001 0.000 0.216 130 G C 1.533 176.330 174.900 -0.171 0.000 1.146 130 G CA 0.311 45.276 45.100 -0.224 0.000 0.793 130 G HN 1.224 nan 8.290 nan 0.000 0.537 131 G N -0.755 107.934 108.800 -0.185 0.000 2.245 131 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 131 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 131 G C 0.502 175.380 174.900 -0.036 0.000 0.985 131 G CA 0.805 45.859 45.100 -0.076 0.000 0.625 131 G HN 1.128 nan 8.290 nan 0.000 0.536 132 Y N 0.031 120.357 120.300 0.044 0.000 2.397 132 Y HA 0.739 5.289 4.550 -0.001 0.000 0.335 132 Y C 0.860 176.793 175.900 0.055 0.000 1.213 132 Y CA -1.700 56.417 58.100 0.028 0.000 1.391 132 Y CB 0.464 38.920 38.460 -0.007 0.000 1.293 132 Y HN 0.064 nan 8.280 nan 0.000 0.557 133 M N 3.780 123.493 119.600 0.188 0.000 2.238 133 M HA 0.260 4.739 4.480 -0.001 0.000 0.347 133 M C -0.699 175.696 176.300 0.158 0.000 1.173 133 M CA -0.023 55.346 55.300 0.115 0.000 1.147 133 M CB 0.379 33.025 32.600 0.076 0.000 1.547 133 M HN 0.750 nan 8.290 nan 0.000 0.455 134 L N 1.588 122.868 121.223 0.095 0.000 2.334 134 L HA 0.484 4.823 4.340 -0.001 0.000 0.276 134 L C -0.131 176.719 176.870 -0.033 0.000 1.014 134 L CA -0.805 54.076 54.840 0.069 0.000 0.815 134 L CB 1.873 43.977 42.059 0.075 0.000 1.268 134 L HN 0.580 nan 8.230 nan 0.000 0.428 135 E N 1.448 121.601 120.200 -0.078 0.000 2.151 135 E HA 0.483 4.833 4.350 -0.001 0.000 0.275 135 E C -1.550 174.859 176.600 -0.319 0.000 0.936 135 E CA -0.309 55.980 56.400 -0.185 0.000 0.777 135 E CB 1.339 30.963 29.700 -0.127 0.000 1.108 135 E HN 0.568 nan 8.360 nan 0.000 0.401 136 c N 3.316 121.522 118.600 -0.657 0.000 2.614 136 c HA 0.801 5.370 4.570 -0.001 0.000 0.320 136 c C -0.721 172.731 174.090 -1.063 0.000 1.200 136 c CA -0.896 54.866 56.329 -0.944 0.000 1.700 136 c CB 1.401 42.901 42.510 -1.682 0.000 2.275 136 c HN 0.641 nan 8.230 nan 0.000 0.492 137 V N 1.775 121.255 119.914 -0.723 0.000 2.760 137 V HA 0.554 4.674 4.120 -0.001 0.000 0.309 137 V C -0.422 175.590 176.094 -0.136 0.000 1.077 137 V CA -0.432 61.620 62.300 -0.414 0.000 0.910 137 V CB 1.587 33.297 31.823 -0.188 0.000 1.008 137 V HN 1.146 nan 8.190 nan 0.000 0.424 138 c N 6.997 125.655 118.600 0.097 0.000 2.482 138 c HA 0.450 5.019 4.570 -0.001 0.000 0.378 138 c C 1.342 175.527 174.090 0.158 0.000 1.284 138 c CA -0.261 56.242 56.329 0.288 0.000 1.826 138 c CB -1.212 41.509 42.510 0.352 0.000 2.473 138 c HN 0.943 nan 8.230 nan 0.000 0.562 139 L N 5.451 126.768 121.223 0.157 0.000 2.286 139 L HA 0.334 4.673 4.340 -0.001 0.000 0.203 139 L C 2.113 179.024 176.870 0.067 0.000 1.068 139 L CA 0.976 55.866 54.840 0.082 0.000 0.811 139 L CB -0.889 41.202 42.059 0.054 0.000 0.989 139 L HN 1.034 nan 8.230 nan 0.000 0.467 140 G N 0.125 108.978 108.800 0.089 0.000 3.675 140 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.275 140 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.275 140 G C 0.358 175.264 174.900 0.010 0.000 1.648 140 G CA 0.088 45.217 45.100 0.049 0.000 1.093 140 G HN 0.283 nan 8.290 nan 0.000 0.617 141 N N 0.925 119.619 118.700 -0.010 0.000 2.714 141 N HA -0.109 4.630 4.740 -0.001 0.000 0.250 141 N C 1.723 177.196 175.510 -0.060 0.000 1.117 141 N CA 2.794 55.828 53.050 -0.026 0.000 0.719 141 N CB -1.550 36.927 38.487 -0.016 0.000 1.081 141 N HN 2.605 nan 8.380 nan 0.000 0.557 142 G N -0.843 107.898 108.800 -0.099 0.000 2.155 142 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.257 142 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.257 142 G C 0.608 175.399 174.900 -0.182 0.000 0.983 142 G CA 1.035 46.013 45.100 -0.204 0.000 0.676 142 G HN 0.560 nan 8.290 nan 0.000 0.528 143 K N -0.854 119.493 120.400 -0.088 0.000 2.520 143 K HA 0.426 4.746 4.320 -0.001 0.000 0.206 143 K C 1.527 178.137 176.600 0.017 0.000 1.122 143 K CA 0.176 56.433 56.287 -0.051 0.000 1.045 143 K CB 0.972 33.446 32.500 -0.043 0.000 0.932 143 K HN 1.219 nan 8.250 nan 0.000 0.571 144 G N 2.755 111.585 108.800 0.051 0.000 2.225 144 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 144 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 144 G C -0.226 174.827 174.900 0.255 0.000 1.024 144 G CA 0.576 45.774 45.100 0.164 0.000 0.784 144 G HN 0.453 nan 8.290 nan 0.000 0.507 145 E N -0.499 119.781 120.200 0.133 0.000 2.373 145 E HA 0.473 4.822 4.350 -0.001 0.000 0.267 145 E C 0.639 177.390 176.600 0.252 0.000 1.032 145 E CA -0.570 55.872 56.400 0.071 0.000 0.889 145 E CB 0.333 30.022 29.700 -0.018 0.000 0.984 145 E HN 0.571 nan 8.360 nan 0.000 0.425 146 W N 1.990 123.333 121.300 0.072 0.000 3.017 146 W HA 0.621 5.281 4.660 -0.001 0.000 0.341 146 W C -1.280 175.233 176.519 -0.010 0.000 1.180 146 W CA -0.996 56.384 57.345 0.058 0.000 1.097 146 W CB 0.949 30.529 29.460 0.199 0.000 1.468 146 W HN 0.305 nan 8.180 nan 0.000 0.584 147 T N 0.838 115.491 114.554 0.165 0.000 2.912 147 T HA 0.633 4.982 4.350 -0.001 0.000 0.299 147 T C -1.574 173.147 174.700 0.034 0.000 1.052 147 T CA -0.284 61.829 62.100 0.023 0.000 0.996 147 T CB 0.537 69.387 68.868 -0.029 0.000 1.070 147 T HN 0.693 nan 8.240 nan 0.000 0.465 148 c N 3.943 122.568 118.600 0.041 0.000 2.634 148 c HA 0.901 5.470 4.570 -0.001 0.000 0.313 148 c C -0.714 173.385 174.090 0.015 0.000 1.198 148 c CA -0.899 55.429 56.329 -0.001 0.000 1.605 148 c CB 1.362 43.922 42.510 0.084 0.000 2.196 148 c HN 1.067 nan 8.230 nan 0.000 0.486 149 K N 0.799 121.198 120.400 -0.001 0.000 2.508 149 K HA 0.664 4.984 4.320 -0.001 0.000 0.260 149 K C -3.356 173.276 176.600 0.054 0.000 0.949 149 K CA -1.603 54.700 56.287 0.027 0.000 0.834 149 K CB 1.082 33.575 32.500 -0.011 0.000 1.365 149 K HN 0.171 nan 8.250 nan 0.000 0.437 150 P HA 0.030 nan 4.420 nan 0.000 0.264 150 P C -0.699 176.626 177.300 0.042 0.000 1.183 150 P CA 0.157 63.317 63.100 0.099 0.000 0.763 150 P CB 0.236 31.911 31.700 -0.042 0.000 0.807 151 I N 0.000 120.609 120.570 0.065 0.000 2.984 151 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 151 I CA 0.000 61.319 61.300 0.031 0.000 1.566 151 I CB 0.000 38.009 38.000 0.014 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494