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 3dll_1_F DATA FIRST_RESID 71 DATA SEQUENCE KTPPMSYLIR KAAGIGKGSS TPNKAKVGKL NWDQVLEIAK TKMPDLNAGS DATA SEQUENCE VEAAANTVAG TARSMGVTVE 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 71 K HA 0.000 nan 4.320 nan 0.000 0.000 71 K C 0.000 176.587 176.600 -0.022 0.000 0.000 71 K CA 0.000 56.271 56.287 -0.027 0.000 0.000 71 K CB 0.000 32.475 32.500 -0.041 0.000 0.000 72 T N 0.631 115.162 114.554 -0.039 0.000 3.720 72 T HA -0.145 4.205 4.350 -0.000 0.000 0.381 72 T C -2.206 172.551 174.700 0.095 0.000 0.763 72 T CA 0.682 62.783 62.100 0.002 0.000 1.957 72 T CB -1.570 67.250 68.868 -0.081 0.000 1.767 72 T HN 0.351 nan 8.240 nan 0.000 0.743 73 P HA 0.338 nan 4.420 nan 0.000 0.345 73 P C -1.164 176.188 177.300 0.087 0.000 1.344 73 P CA -0.877 62.266 63.100 0.071 0.000 0.803 73 P CB 0.090 31.817 31.700 0.044 0.000 1.876 74 P HA 0.079 nan 4.420 nan 0.000 0.239 74 P C 1.235 178.544 177.300 0.016 0.000 1.215 74 P CA 0.920 64.036 63.100 0.026 0.000 0.654 74 P CB -0.149 31.557 31.700 0.010 0.000 1.146 75 M N 0.683 120.281 119.600 -0.003 0.000 2.623 75 M HA -0.078 4.402 4.480 -0.000 0.000 0.258 75 M C 2.069 178.373 176.300 0.006 0.000 1.067 75 M CA 1.391 56.681 55.300 -0.016 0.000 1.068 75 M CB -1.688 30.900 32.600 -0.019 0.000 1.409 75 M HN 0.228 nan 8.290 nan 0.000 0.504 76 S N -0.048 115.674 115.700 0.037 0.000 2.356 76 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 76 S C 1.792 176.457 174.600 0.108 0.000 1.032 76 S CA 1.103 59.336 58.200 0.055 0.000 1.005 76 S CB -0.742 62.492 63.200 0.058 0.000 0.867 76 S HN 0.589 nan 8.310 nan 0.000 0.449 77 Y N 0.951 121.243 120.300 -0.012 0.000 2.458 77 Y HA 0.521 5.071 4.550 -0.000 0.000 0.254 77 Y C 1.497 177.392 175.900 -0.008 0.000 1.120 77 Y CA -0.757 57.337 58.100 -0.010 0.000 1.282 77 Y CB -0.184 38.271 38.460 -0.008 0.000 1.109 77 Y HN 0.278 nan 8.280 nan 0.000 0.526 78 L N 0.169 121.290 121.223 -0.170 0.000 2.591 78 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 78 L C 1.124 177.911 176.870 -0.138 0.000 1.133 78 L CA 0.750 55.448 54.840 -0.236 0.000 0.880 78 L CB -0.357 41.616 42.059 -0.142 0.000 1.033 78 L HN 0.185 nan 8.230 nan 0.000 0.450 79 I N -1.323 119.199 120.570 -0.081 0.000 3.339 79 I HA 0.072 4.242 4.170 -0.000 0.000 0.285 79 I C 2.290 178.385 176.117 -0.036 0.000 1.201 79 I CA 0.611 61.884 61.300 -0.046 0.000 1.434 79 I CB -0.630 37.356 38.000 -0.022 0.000 1.152 79 I HN 0.283 nan 8.210 nan 0.000 0.443 80 R N 0.931 121.420 120.500 -0.019 0.000 2.193 80 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 80 R C 1.321 177.602 176.300 -0.033 0.000 1.055 80 R CA 0.815 56.927 56.100 0.020 0.000 0.995 80 R CB 0.356 30.728 30.300 0.120 0.000 0.893 80 R HN -0.002 nan 8.270 nan 0.000 0.459 81 K N -0.504 119.808 120.400 -0.148 0.000 2.358 81 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 81 K C 1.213 177.726 176.600 -0.145 0.000 1.030 81 K CA 0.399 56.556 56.287 -0.217 0.000 1.097 81 K CB 1.029 33.224 32.500 -0.509 0.000 0.862 81 K HN 0.113 nan 8.250 nan 0.000 0.534 82 A N 1.093 123.852 122.820 -0.102 0.000 2.024 82 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 82 A C 1.044 178.596 177.584 -0.053 0.000 1.164 82 A CA 1.611 53.606 52.037 -0.069 0.000 0.643 82 A CB -0.109 18.864 19.000 -0.046 0.000 0.806 82 A HN 0.165 nan 8.150 nan 0.000 0.451 83 A N -0.661 122.130 122.820 -0.048 0.000 2.332 83 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 83 A C 0.168 177.733 177.584 -0.032 0.000 1.153 83 A CA 0.150 52.169 52.037 -0.030 0.000 0.764 83 A CB 0.780 19.773 19.000 -0.013 0.000 1.174 83 A HN 0.938 nan 8.150 nan 0.000 0.467 84 G N 1.110 109.892 108.800 -0.029 0.000 2.569 84 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 84 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 84 G C 0.384 175.280 174.900 -0.007 0.000 1.269 84 G CA -0.663 44.423 45.100 -0.022 0.000 0.959 84 G HN 0.391 nan 8.290 nan 0.000 0.478 85 I N 1.085 121.657 120.570 0.003 0.000 2.834 85 I HA 0.098 4.268 4.170 -0.000 0.000 0.177 85 I C 2.320 178.439 176.117 0.003 0.000 1.044 85 I CA 1.852 63.156 61.300 0.006 0.000 1.375 85 I CB -1.297 36.711 38.000 0.013 0.000 1.213 85 I HN 0.981 nan 8.210 nan 0.000 0.420 86 G N 1.660 110.463 108.800 0.005 0.000 2.356 86 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.296 86 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.296 86 G C 0.469 175.370 174.900 0.002 0.000 1.022 86 G CA 1.141 46.242 45.100 0.003 0.000 0.961 86 G HN 0.714 nan 8.290 nan 0.000 0.510 87 K N -2.780 117.622 120.400 0.004 0.000 3.139 87 K HA 0.002 4.322 4.320 -0.000 0.000 0.251 87 K C 1.070 177.672 176.600 0.003 0.000 1.230 87 K CA 1.822 58.111 56.287 0.004 0.000 0.763 87 K CB -1.451 31.050 32.500 0.002 0.000 1.512 87 K HN 1.508 nan 8.250 nan 0.000 0.521 88 G N -0.840 107.963 108.800 0.005 0.000 3.434 88 G HA2 0.373 4.333 3.960 -0.000 0.000 0.197 88 G HA3 0.373 4.333 3.960 -0.000 0.000 0.197 88 G C -0.716 174.188 174.900 0.008 0.000 1.559 88 G CA -0.287 44.816 45.100 0.005 0.000 0.852 88 G HN 0.240 nan 8.290 nan 0.000 0.682 89 S N 1.158 116.865 115.700 0.010 0.000 2.465 89 S HA 0.346 4.816 4.470 -0.000 0.000 0.307 89 S C 0.423 175.030 174.600 0.012 0.000 1.187 89 S CA -0.157 58.050 58.200 0.012 0.000 1.141 89 S CB 0.261 63.470 63.200 0.015 0.000 1.108 89 S HN 0.699 nan 8.310 nan 0.000 0.525 90 S N 2.558 118.264 115.700 0.010 0.000 2.464 90 S HA 0.370 4.840 4.470 -0.000 0.000 0.313 90 S C 0.618 175.223 174.600 0.009 0.000 1.078 90 S CA -0.274 57.931 58.200 0.009 0.000 1.096 90 S CB 0.194 63.399 63.200 0.008 0.000 1.032 90 S HN 1.107 nan 8.310 nan 0.000 0.498 91 T N 1.303 115.863 114.554 0.010 0.000 3.803 91 T HA -0.129 4.221 4.350 -0.000 0.000 0.376 91 T C -1.207 173.500 174.700 0.011 0.000 0.761 91 T CA 0.129 62.235 62.100 0.010 0.000 1.962 91 T CB -2.251 66.622 68.868 0.008 0.000 1.780 91 T HN 0.636 nan 8.240 nan 0.000 0.771 92 P HA -0.024 nan 4.420 nan 0.000 0.274 92 P C 0.669 177.976 177.300 0.013 0.000 1.209 92 P CA 1.213 64.322 63.100 0.014 0.000 0.790 92 P CB -0.091 31.619 31.700 0.017 0.000 0.834 93 N N -2.068 116.640 118.700 0.013 0.000 3.003 93 N HA -0.138 4.602 4.740 -0.000 0.000 0.237 93 N C -0.181 175.334 175.510 0.009 0.000 0.969 93 N CA 1.373 54.430 53.050 0.012 0.000 0.941 93 N CB -1.677 36.816 38.487 0.011 0.000 1.098 93 N HN 0.583 nan 8.380 nan 0.000 0.563 94 K N -0.850 119.555 120.400 0.008 0.000 2.637 94 K HA 0.665 4.985 4.320 -0.000 0.000 0.184 94 K C -0.471 176.132 176.600 0.006 0.000 1.200 94 K CA 0.540 56.831 56.287 0.007 0.000 1.122 94 K CB 1.434 33.938 32.500 0.006 0.000 0.926 94 K HN 0.228 nan 8.250 nan 0.000 0.535 95 A N 1.671 124.495 122.820 0.007 0.000 2.089 95 A HA 0.076 4.396 4.320 -0.000 0.000 0.232 95 A C -0.920 176.668 177.584 0.008 0.000 2.448 95 A CA -0.736 51.305 52.037 0.007 0.000 1.981 95 A CB -0.305 18.699 19.000 0.006 0.000 0.555 95 A HN 0.146 nan 8.150 nan 0.000 0.915 96 K N -0.063 120.343 120.400 0.009 0.000 2.475 96 K HA 0.009 4.329 4.320 -0.000 0.000 0.259 96 K C 0.856 177.461 176.600 0.010 0.000 1.029 96 K CA 1.147 57.441 56.287 0.011 0.000 1.137 96 K CB 0.381 32.887 32.500 0.011 0.000 0.774 96 K HN 0.423 nan 8.250 nan 0.000 0.475 97 V N 1.350 121.270 119.914 0.011 0.000 3.251 97 V HA 0.115 4.235 4.120 -0.000 0.000 0.239 97 V C 0.732 176.832 176.094 0.010 0.000 1.332 97 V CA 0.629 62.935 62.300 0.009 0.000 1.224 97 V CB 1.157 32.984 31.823 0.008 0.000 1.004 97 V HN 0.843 nan 8.190 nan 0.000 0.464 98 G N 1.248 110.056 108.800 0.013 0.000 2.487 98 G HA2 0.664 4.624 3.960 -0.000 0.000 0.314 98 G HA3 0.664 4.624 3.960 -0.000 0.000 0.314 98 G C -0.913 173.999 174.900 0.020 0.000 1.267 98 G CA -0.364 44.745 45.100 0.015 0.000 0.937 98 G HN 0.287 nan 8.290 nan 0.000 0.481 99 K N 3.123 123.536 120.400 0.021 0.000 2.507 99 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 99 K C -0.598 176.022 176.600 0.033 0.000 0.943 99 K CA -0.563 55.741 56.287 0.029 0.000 0.808 99 K CB 2.517 35.031 32.500 0.025 0.000 1.142 99 K HN 0.304 nan 8.250 nan 0.000 0.426 100 L N 0.742 121.993 121.223 0.046 0.000 2.293 100 L HA 0.474 4.814 4.340 -0.000 0.000 0.264 100 L C -0.001 176.912 176.870 0.071 0.000 1.029 100 L CA -1.331 53.538 54.840 0.048 0.000 0.897 100 L CB 0.933 43.015 42.059 0.039 0.000 1.497 100 L HN 0.577 nan 8.230 nan 0.000 0.495 101 N N 0.542 119.279 118.700 0.061 0.000 2.472 101 N HA -0.010 4.730 4.740 -0.000 0.000 0.277 101 N C 0.427 176.001 175.510 0.107 0.000 1.081 101 N CA -0.212 52.886 53.050 0.079 0.000 0.973 101 N CB 1.383 39.889 38.487 0.032 0.000 1.105 101 N HN 0.679 nan 8.380 nan 0.000 0.470 102 W N 4.132 125.434 121.300 0.003 0.000 2.468 102 W HA -0.069 4.591 4.660 -0.000 0.000 0.262 102 W C -0.713 175.809 176.519 0.004 0.000 1.241 102 W CA 0.596 57.944 57.345 0.004 0.000 1.232 102 W CB 0.476 29.938 29.460 0.003 0.000 1.124 102 W HN 0.480 nan 8.180 nan 0.000 0.597 103 D N 0.670 120.871 120.400 -0.331 0.000 2.755 103 D HA 0.007 4.647 4.640 -0.000 0.000 0.257 103 D C 1.625 177.776 176.300 -0.248 0.000 1.291 103 D CA 0.065 53.809 54.000 -0.427 0.000 0.836 103 D CB 0.591 41.239 40.800 -0.253 0.000 1.059 103 D HN 0.232 nan 8.370 nan 0.000 0.486 104 Q N -0.136 119.540 119.800 -0.207 0.000 2.107 104 Q HA 0.001 4.341 4.340 -0.000 0.000 0.195 104 Q C 2.465 178.389 176.000 -0.127 0.000 0.964 104 Q CA 0.552 56.284 55.803 -0.119 0.000 0.833 104 Q CB -0.361 28.340 28.738 -0.061 0.000 0.910 104 Q HN 0.143 nan 8.270 nan 0.000 0.465 105 V N 2.595 122.413 119.914 -0.161 0.000 2.250 105 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 105 V C 2.576 178.591 176.094 -0.132 0.000 1.065 105 V CA 2.021 64.241 62.300 -0.134 0.000 1.039 105 V CB -1.301 30.418 31.823 -0.173 0.000 0.647 105 V HN 0.240 nan 8.190 nan 0.000 0.446 106 L N -0.332 120.775 121.223 -0.193 0.000 2.017 106 L HA -0.367 3.973 4.340 -0.000 0.000 0.234 106 L C 2.591 179.404 176.870 -0.095 0.000 1.097 106 L CA 2.535 57.283 54.840 -0.154 0.000 0.816 106 L CB -0.952 40.997 42.059 -0.182 0.000 0.914 106 L HN 0.356 nan 8.230 nan 0.000 0.444 107 E N -0.226 119.922 120.200 -0.086 0.000 2.106 107 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 107 E C 2.293 178.871 176.600 -0.038 0.000 0.984 107 E CA 0.952 57.320 56.400 -0.055 0.000 0.806 107 E CB -0.073 29.598 29.700 -0.049 0.000 0.750 107 E HN 0.470 nan 8.360 nan 0.000 0.458 108 I N 0.832 121.378 120.570 -0.040 0.000 2.286 108 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 108 I C 2.431 178.541 176.117 -0.012 0.000 1.115 108 I CA 0.971 62.263 61.300 -0.014 0.000 1.392 108 I CB -0.224 37.771 38.000 -0.009 0.000 1.065 108 I HN 0.104 nan 8.210 nan 0.000 0.418 109 A N 0.849 123.651 122.820 -0.031 0.000 1.840 109 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 109 A C 2.281 179.851 177.584 -0.024 0.000 1.198 109 A CA 1.419 53.439 52.037 -0.028 0.000 0.608 109 A CB -0.495 18.479 19.000 -0.043 0.000 0.839 109 A HN 0.234 nan 8.150 nan 0.000 0.443 110 K N -0.428 119.953 120.400 -0.032 0.000 2.001 110 K HA -0.238 4.082 4.320 -0.000 0.000 0.223 110 K C 2.252 178.842 176.600 -0.015 0.000 1.055 110 K CA 2.504 58.776 56.287 -0.026 0.000 0.965 110 K CB -0.997 31.485 32.500 -0.030 0.000 0.730 110 K HN 0.727 nan 8.250 nan 0.000 0.449 111 T N -0.092 114.454 114.554 -0.012 0.000 2.778 111 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 111 T C 1.251 175.953 174.700 0.003 0.000 1.050 111 T CA 1.101 63.200 62.100 -0.002 0.000 1.137 111 T CB 0.036 68.906 68.868 0.004 0.000 0.860 111 T HN 0.010 nan 8.240 nan 0.000 0.468 112 K N 0.191 120.592 120.400 0.001 0.000 2.443 112 K HA 0.608 4.928 4.320 -0.000 0.000 0.284 112 K C 1.111 177.707 176.600 -0.008 0.000 0.992 112 K CA -0.485 55.802 56.287 0.000 0.000 1.292 112 K CB 0.147 32.649 32.500 0.004 0.000 1.705 112 K HN 0.313 nan 8.250 nan 0.000 0.778 113 M N -1.442 118.151 119.600 -0.012 0.000 3.050 113 M HA -0.162 4.318 4.480 -0.000 0.000 0.221 113 M C -1.740 174.552 176.300 -0.014 0.000 0.558 113 M CA 0.603 55.895 55.300 -0.013 0.000 0.848 113 M CB -1.806 30.786 32.600 -0.013 0.000 3.017 113 M HN 0.325 nan 8.290 nan 0.000 0.301 114 P HA -0.125 nan 4.420 nan 0.000 0.217 114 P C 0.847 178.137 177.300 -0.017 0.000 1.150 114 P CA 1.389 64.481 63.100 -0.014 0.000 0.832 114 P CB -0.000 31.692 31.700 -0.013 0.000 0.787 115 D N 0.158 120.544 120.400 -0.023 0.000 2.092 115 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 115 D C 1.119 177.407 176.300 -0.021 0.000 0.978 115 D CA 0.295 54.279 54.000 -0.027 0.000 0.861 115 D CB -0.583 40.194 40.800 -0.039 0.000 1.005 115 D HN 0.066 nan 8.370 nan 0.000 0.450 116 L N 2.812 124.023 121.223 -0.020 0.000 2.737 116 L HA -0.083 4.257 4.340 -0.000 0.000 0.275 116 L C 0.143 177.006 176.870 -0.012 0.000 1.179 116 L CA 0.012 54.843 54.840 -0.015 0.000 0.970 116 L CB 0.126 42.178 42.059 -0.013 0.000 1.268 116 L HN 0.005 nan 8.230 nan 0.000 0.485 117 N N 5.017 123.711 118.700 -0.010 0.000 2.623 117 N HA 0.122 4.862 4.740 -0.000 0.000 0.263 117 N C 0.158 175.665 175.510 -0.005 0.000 1.218 117 N CA 0.222 53.267 53.050 -0.008 0.000 0.949 117 N CB 0.699 39.182 38.487 -0.007 0.000 1.270 117 N HN 0.589 nan 8.380 nan 0.000 0.507 118 A N -0.410 122.407 122.820 -0.005 0.000 2.812 118 A HA 0.383 4.703 4.320 -0.000 0.000 0.294 118 A C 1.158 178.739 177.584 -0.004 0.000 1.014 118 A CA -0.666 51.369 52.037 -0.003 0.000 1.024 118 A CB -0.285 18.714 19.000 -0.001 0.000 1.162 118 A HN 0.185 nan 8.150 nan 0.000 0.511 119 G N 1.847 110.644 108.800 -0.005 0.000 2.451 119 G HA2 0.327 4.287 3.960 -0.000 0.000 0.287 119 G HA3 0.327 4.287 3.960 -0.000 0.000 0.287 119 G C 0.281 175.177 174.900 -0.006 0.000 0.617 119 G CA 1.145 46.242 45.100 -0.006 0.000 2.108 119 G HN 1.553 nan 8.290 nan 0.000 0.531 120 S N -0.774 114.922 115.700 -0.007 0.000 2.658 120 S HA 0.114 4.584 4.470 -0.000 0.000 0.312 120 S C 0.445 175.040 174.600 -0.010 0.000 1.006 120 S CA -0.285 57.911 58.200 -0.007 0.000 0.855 120 S CB 1.044 64.243 63.200 -0.002 0.000 1.053 120 S HN 0.221 nan 8.310 nan 0.000 0.455 121 V N 1.967 121.872 119.914 -0.014 0.000 2.332 121 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 121 V C 2.374 178.460 176.094 -0.014 0.000 1.055 121 V CA 2.166 64.452 62.300 -0.024 0.000 1.038 121 V CB -0.751 31.053 31.823 -0.032 0.000 0.651 121 V HN 0.942 nan 8.190 nan 0.000 0.450 122 E N -0.154 120.045 120.200 -0.002 0.000 2.510 122 E HA -0.093 4.257 4.350 -0.000 0.000 0.202 122 E C 1.709 178.318 176.600 0.014 0.000 1.072 122 E CA 1.175 57.582 56.400 0.012 0.000 0.883 122 E CB -0.068 29.641 29.700 0.014 0.000 0.818 122 E HN 0.670 nan 8.360 nan 0.000 0.548 123 A N 0.513 123.336 122.820 0.006 0.000 1.917 123 A HA 0.410 4.730 4.320 -0.000 0.000 0.200 123 A C 1.571 179.157 177.584 0.004 0.000 1.671 123 A CA 0.394 52.436 52.037 0.008 0.000 1.034 123 A CB 0.172 19.175 19.000 0.004 0.000 1.057 123 A HN 0.114 nan 8.150 nan 0.000 0.507 124 A N 0.123 122.940 122.820 -0.005 0.000 3.048 124 A HA 0.618 4.938 4.320 -0.000 0.000 0.264 124 A C 0.829 178.402 177.584 -0.019 0.000 1.796 124 A CA 0.865 52.895 52.037 -0.011 0.000 1.445 124 A CB -1.053 17.937 19.000 -0.017 0.000 1.074 124 A HN 1.359 nan 8.150 nan 0.000 0.621 125 A N 0.521 123.338 122.820 -0.006 0.000 1.570 125 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 125 A C 1.471 179.073 177.584 0.029 0.000 1.855 125 A CA 0.280 52.314 52.037 -0.006 0.000 1.415 125 A CB -0.019 18.976 19.000 -0.008 0.000 1.376 125 A HN 0.459 nan 8.150 nan 0.000 0.370 126 N N 0.254 118.978 118.700 0.040 0.000 2.395 126 N HA -0.014 4.726 4.740 -0.000 0.000 0.175 126 N C 1.301 176.830 175.510 0.031 0.000 1.029 126 N CA 1.577 54.656 53.050 0.048 0.000 0.897 126 N CB -0.040 38.477 38.487 0.050 0.000 0.991 126 N HN 0.431 nan 8.380 nan 0.000 0.441 127 T N 0.803 115.370 114.554 0.020 0.000 2.867 127 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 127 T C 2.107 176.814 174.700 0.013 0.000 1.057 127 T CA 0.615 62.723 62.100 0.013 0.000 1.136 127 T CB 0.124 68.995 68.868 0.005 0.000 0.874 127 T HN -0.045 nan 8.240 nan 0.000 0.466 128 V N 1.467 121.390 119.914 0.014 0.000 2.302 128 V HA -0.041 4.079 4.120 -0.000 0.000 0.243 128 V C 2.819 178.930 176.094 0.028 0.000 1.036 128 V CA 1.323 63.632 62.300 0.015 0.000 1.020 128 V CB -1.333 30.493 31.823 0.004 0.000 0.657 128 V HN 0.479 nan 8.190 nan 0.000 0.453 129 A N 1.027 123.872 122.820 0.042 0.000 1.870 129 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 129 A C 2.466 180.078 177.584 0.047 0.000 1.286 129 A CA 2.956 55.029 52.037 0.060 0.000 0.682 129 A CB -1.746 17.300 19.000 0.076 0.000 0.844 129 A HN 0.583 nan 8.150 nan 0.000 0.460 130 G N -1.548 107.275 108.800 0.038 0.000 2.732 130 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.222 130 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.222 130 G C 1.593 176.510 174.900 0.028 0.000 1.203 130 G CA 2.564 47.682 45.100 0.030 0.000 0.780 130 G HN 0.559 nan 8.290 nan 0.000 0.621 131 T N 1.807 116.376 114.554 0.025 0.000 2.544 131 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 131 T C 2.752 177.471 174.700 0.032 0.000 1.096 131 T CA 2.756 64.871 62.100 0.024 0.000 1.181 131 T CB -0.881 67.999 68.868 0.020 0.000 0.864 131 T HN 0.566 nan 8.240 nan 0.000 0.415 132 A N 1.983 124.825 122.820 0.036 0.000 1.849 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 132 A C 2.346 179.955 177.584 0.042 0.000 1.202 132 A CA 2.304 54.366 52.037 0.042 0.000 0.629 132 A CB -0.843 18.183 19.000 0.044 0.000 0.834 132 A HN 0.523 nan 8.150 nan 0.000 0.447 133 R N -0.711 119.817 120.500 0.047 0.000 2.132 133 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 133 R C 2.209 178.529 176.300 0.034 0.000 1.125 133 R CA 1.733 57.859 56.100 0.044 0.000 0.914 133 R CB -0.832 29.497 30.300 0.047 0.000 0.845 133 R HN 0.439 nan 8.270 nan 0.000 0.431 134 S N -0.159 115.559 115.700 0.029 0.000 2.954 134 S HA 0.038 4.508 4.470 -0.000 0.000 0.234 134 S C 1.043 175.657 174.600 0.023 0.000 0.978 134 S CA 0.105 58.319 58.200 0.024 0.000 1.045 134 S CB -0.026 63.186 63.200 0.020 0.000 0.807 134 S HN 0.188 nan 8.310 nan 0.000 0.508 135 M N 0.057 119.673 119.600 0.027 0.000 2.740 135 M HA 0.331 4.811 4.480 -0.000 0.000 0.253 135 M C 1.174 177.489 176.300 0.025 0.000 1.341 135 M CA 1.227 56.543 55.300 0.027 0.000 1.176 135 M CB 0.223 32.843 32.600 0.034 0.000 1.310 135 M HN 0.435 nan 8.290 nan 0.000 0.531 136 G N 0.884 109.699 108.800 0.026 0.000 2.598 136 G HA2 0.081 4.041 3.960 -0.000 0.000 0.221 136 G HA3 0.081 4.041 3.960 -0.000 0.000 0.221 136 G C -0.695 174.221 174.900 0.026 0.000 1.019 136 G CA -0.296 44.817 45.100 0.023 0.000 0.912 136 G HN 0.212 nan 8.290 nan 0.000 0.574 137 V N 1.357 121.290 119.914 0.032 0.000 2.713 137 V HA 0.818 4.938 4.120 -0.000 0.000 0.307 137 V C 0.720 176.842 176.094 0.046 0.000 1.052 137 V CA 0.205 62.529 62.300 0.039 0.000 0.967 137 V CB 1.863 33.713 31.823 0.045 0.000 1.019 137 V HN 0.678 nan 8.190 nan 0.000 0.459 138 T N 0.839 115.425 114.554 0.054 0.000 2.963 138 T HA 0.715 5.065 4.350 -0.000 0.000 0.343 138 T C -0.729 174.031 174.700 0.098 0.000 1.146 138 T CA -0.495 61.641 62.100 0.061 0.000 1.016 138 T CB 0.651 69.548 68.868 0.047 0.000 1.046 138 T HN 0.299 nan 8.240 nan 0.000 0.496 139 V N 2.584 122.570 119.914 0.120 0.000 3.096 139 V HA 0.645 4.765 4.120 -0.000 0.000 0.319 139 V C 0.150 176.330 176.094 0.143 0.000 1.103 139 V CA -1.076 61.357 62.300 0.221 0.000 1.016 139 V CB 1.913 33.902 31.823 0.278 0.000 1.090 139 V HN 0.864 nan 8.190 nan 0.000 0.449 140 E N 0.000 120.291 120.200 0.152 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.169 56.400 -0.385 0.000 0.976 140 E CB 0.000 29.414 29.700 -0.476 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440