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 1g2d_1_C DATA FIRST_RESID 101 DATA SEQUENCE MERPYACPVE SCDRRFSQKT NLDTHIRIHT GQKPFQCRIC MRNFSQHTGL DATA SEQUENCE NQHIRTHTGE KPFACDICGR KFATLHTRDR HTKIHLRQK 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.287 176.300 -0.021 0.000 1.140 101 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 101 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 102 E N 2.699 122.892 120.200 -0.013 0.000 2.051 102 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 102 E C 0.077 176.690 176.600 0.021 0.000 0.979 102 E CA 0.993 57.396 56.400 0.004 0.000 0.803 102 E CB 0.635 30.335 29.700 -0.001 0.000 0.761 102 E HN 0.507 nan 8.360 nan 0.000 0.451 103 R N 0.930 121.433 120.500 0.005 0.000 2.587 103 R HA 0.203 4.543 4.340 -0.000 0.000 0.283 103 R C -2.083 174.216 176.300 -0.002 0.000 1.472 103 R CA -1.228 54.891 56.100 0.033 0.000 1.578 103 R CB 1.329 31.623 30.300 -0.009 0.000 1.130 103 R HN 0.188 nan 8.270 nan 0.000 0.602 104 P HA -0.116 nan 4.420 nan 0.000 0.229 104 P C -0.391 176.727 177.300 -0.303 0.000 1.160 104 P CA 0.759 63.717 63.100 -0.237 0.000 0.777 104 P CB 0.247 31.712 31.700 -0.392 0.000 0.814 105 Y N 1.013 121.367 120.300 0.089 0.000 2.404 105 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 105 Y C 0.906 176.908 175.900 0.169 0.000 0.970 105 Y CA -0.932 57.248 58.100 0.132 0.000 1.180 105 Y CB 0.744 39.306 38.460 0.169 0.000 1.138 105 Y HN -0.042 nan 8.280 nan 0.000 0.510 106 A N 2.137 125.101 122.820 0.240 0.000 2.320 106 A HA 0.531 4.851 4.320 -0.000 0.000 0.334 106 A C -0.723 177.000 177.584 0.231 0.000 1.147 106 A CA -0.772 51.375 52.037 0.184 0.000 0.820 106 A CB 0.728 19.777 19.000 0.082 0.000 1.218 106 A HN 0.899 nan 8.150 nan 0.000 0.482 107 C N 3.115 122.558 119.300 0.238 0.000 2.576 107 C HA 0.434 4.894 4.460 -0.000 0.000 0.401 107 C C -0.888 174.187 174.990 0.143 0.000 1.314 107 C CA -1.210 57.973 59.018 0.275 0.000 1.855 107 C CB -0.114 27.865 27.740 0.399 0.000 2.537 107 C HN 0.737 nan 8.230 nan 0.000 0.578 108 P HA -0.070 nan 4.420 nan 0.000 0.218 108 P C 0.192 177.483 177.300 -0.015 0.000 1.148 108 P CA 0.851 63.972 63.100 0.035 0.000 0.822 108 P CB -0.095 31.619 31.700 0.024 0.000 0.784 109 V N 1.877 121.745 119.914 -0.077 0.000 2.450 109 V HA -0.069 4.051 4.120 -0.000 0.000 0.281 109 V C 1.982 178.051 176.094 -0.042 0.000 1.019 109 V CA 0.339 62.556 62.300 -0.140 0.000 1.062 109 V CB 0.179 31.756 31.823 -0.410 0.000 0.979 109 V HN 0.173 nan 8.190 nan 0.000 0.477 110 E N 5.065 125.249 120.200 -0.027 0.000 2.049 110 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 110 E C 2.191 178.797 176.600 0.010 0.000 1.007 110 E CA 2.303 58.700 56.400 -0.004 0.000 0.809 110 E CB -0.481 29.216 29.700 -0.005 0.000 0.749 110 E HN 0.671 nan 8.360 nan 0.000 0.450 111 S N -0.718 114.988 115.700 0.010 0.000 2.351 111 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 111 S C 2.250 176.887 174.600 0.061 0.000 1.035 111 S CA 1.527 59.747 58.200 0.033 0.000 1.031 111 S CB -1.109 62.115 63.200 0.040 0.000 0.928 111 S HN 0.648 nan 8.310 nan 0.000 0.433 112 C N 0.962 120.320 119.300 0.098 0.000 2.667 112 C HA 0.040 4.500 4.460 -0.000 0.000 0.287 112 C C 1.176 176.233 174.990 0.113 0.000 1.256 112 C CA 1.378 60.499 59.018 0.172 0.000 1.738 112 C CB -1.695 26.270 27.740 0.375 0.000 2.113 112 C HN 0.843 nan 8.230 nan 0.000 0.470 113 D N -0.237 120.228 120.400 0.108 0.000 2.927 113 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 113 D C -0.224 176.079 176.300 0.005 0.000 1.163 113 D CA 0.743 54.778 54.000 0.058 0.000 0.801 113 D CB -0.596 40.220 40.800 0.026 0.000 0.975 113 D HN 0.736 nan 8.370 nan 0.000 0.413 114 R N 1.277 121.770 120.500 -0.011 0.000 2.598 114 R HA 0.724 5.064 4.340 -0.000 0.000 0.279 114 R C -0.509 175.572 176.300 -0.365 0.000 0.984 114 R CA -0.556 55.398 56.100 -0.244 0.000 0.999 114 R CB 0.986 31.051 30.300 -0.391 0.000 1.114 114 R HN 0.223 nan 8.270 nan 0.000 0.493 115 R N 2.437 122.582 120.500 -0.592 0.000 2.711 115 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 115 R C -1.210 174.591 176.300 -0.831 0.000 0.968 115 R CA -0.494 55.322 56.100 -0.475 0.000 0.924 115 R CB 1.174 31.349 30.300 -0.207 0.000 1.162 115 R HN 0.499 nan 8.270 nan 0.000 0.465 116 F N -0.665 119.323 119.950 0.063 0.000 2.599 116 F HA 0.313 4.840 4.527 -0.000 0.000 0.311 116 F C 0.964 176.875 175.800 0.184 0.000 1.076 116 F CA -0.716 57.336 58.000 0.086 0.000 0.937 116 F CB 2.390 41.427 39.000 0.062 0.000 1.282 116 F HN 0.446 nan 8.300 nan 0.000 0.460 117 S N -0.560 115.335 115.700 0.325 0.000 2.356 117 S HA 0.003 4.473 4.470 -0.000 0.000 0.219 117 S C 0.284 175.088 174.600 0.340 0.000 1.036 117 S CA 0.467 58.831 58.200 0.274 0.000 0.965 117 S CB -0.124 63.170 63.200 0.156 0.000 0.864 117 S HN 0.568 nan 8.310 nan 0.000 0.471 118 Q N 0.955 120.860 119.800 0.175 0.000 2.241 118 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 118 Q C 0.660 176.455 176.000 -0.342 0.000 0.917 118 Q CA -0.334 55.454 55.803 -0.025 0.000 0.919 118 Q CB 1.266 29.990 28.738 -0.023 0.000 1.237 118 Q HN 0.169 nan 8.270 nan 0.000 0.434 119 K N 1.546 121.486 120.400 -0.767 0.000 2.147 119 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 119 K C 1.258 177.599 176.600 -0.431 0.000 1.049 119 K CA 1.674 57.377 56.287 -0.974 0.000 0.936 119 K CB 0.147 32.135 32.500 -0.854 0.000 0.722 119 K HN 0.657 nan 8.250 nan 0.000 0.446 120 T N 1.654 116.041 114.554 -0.278 0.000 2.635 120 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 120 T C 1.494 176.070 174.700 -0.207 0.000 1.040 120 T CA 1.696 63.691 62.100 -0.175 0.000 1.156 120 T CB -0.422 68.382 68.868 -0.107 0.000 0.863 120 T HN 0.335 nan 8.240 nan 0.000 0.430 121 N N 1.212 119.768 118.700 -0.240 0.000 2.272 121 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 121 N C 1.705 176.749 175.510 -0.777 0.000 1.014 121 N CA 0.561 53.397 53.050 -0.356 0.000 0.870 121 N CB -0.527 37.847 38.487 -0.187 0.000 0.975 121 N HN 0.265 nan 8.380 nan 0.000 0.433 122 L N 1.307 122.118 121.223 -0.688 0.000 2.072 122 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 122 L C 1.350 178.057 176.870 -0.272 0.000 1.079 122 L CA 1.762 56.227 54.840 -0.626 0.000 0.752 122 L CB -0.518 41.435 42.059 -0.175 0.000 0.906 122 L HN -0.041 nan 8.230 nan 0.000 0.436 123 D N -0.949 119.332 120.400 -0.198 0.000 2.117 123 D HA -0.156 4.483 4.640 -0.000 0.000 0.198 123 D C 2.007 178.259 176.300 -0.080 0.000 0.982 123 D CA 1.864 55.806 54.000 -0.096 0.000 0.828 123 D CB -0.324 40.428 40.800 -0.079 0.000 0.967 123 D HN 0.364 nan 8.370 nan 0.000 0.464 124 T N -0.117 114.373 114.554 -0.108 0.000 2.746 124 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 124 T C 1.771 176.430 174.700 -0.069 0.000 1.039 124 T CA 1.488 63.553 62.100 -0.059 0.000 1.142 124 T CB -0.329 68.503 68.868 -0.060 0.000 0.866 124 T HN 0.309 nan 8.240 nan 0.000 0.444 125 H N 1.049 119.979 119.070 -0.233 0.000 2.353 125 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 125 H C 1.997 177.308 175.328 -0.027 0.000 1.090 125 H CA 1.340 57.297 56.048 -0.151 0.000 1.327 125 H CB -0.561 29.040 29.762 -0.269 0.000 1.383 125 H HN 0.315 nan 8.280 nan 0.000 0.508 126 I N 0.288 120.787 120.570 -0.120 0.000 2.423 126 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 126 I C 2.449 178.529 176.117 -0.062 0.000 1.151 126 I CA 1.129 62.411 61.300 -0.030 0.000 1.421 126 I CB -0.323 37.710 38.000 0.056 0.000 1.079 126 I HN 0.315 nan 8.210 nan 0.000 0.431 127 R N 0.864 121.315 120.500 -0.082 0.000 2.159 127 R HA -0.174 4.165 4.340 -0.000 0.000 0.237 127 R C 2.347 178.591 176.300 -0.095 0.000 1.131 127 R CA 1.673 57.741 56.100 -0.053 0.000 0.982 127 R CB -0.476 29.815 30.300 -0.016 0.000 0.868 127 R HN 0.544 nan 8.270 nan 0.000 0.453 128 I N -1.984 118.460 120.570 -0.210 0.000 2.614 128 I HA -0.196 3.973 4.170 -0.000 0.000 0.258 128 I C 1.643 177.601 176.117 -0.265 0.000 1.189 128 I CA 1.534 62.682 61.300 -0.253 0.000 1.462 128 I CB -0.302 37.493 38.000 -0.342 0.000 1.092 128 I HN 0.100 nan 8.210 nan 0.000 0.442 129 H N 1.488 120.476 119.070 -0.137 0.000 2.384 129 H HA -0.000 4.555 4.556 -0.000 0.000 0.300 129 H C 2.521 177.818 175.328 -0.052 0.000 1.057 129 H CA 2.166 58.164 56.048 -0.084 0.000 1.370 129 H CB -0.188 29.524 29.762 -0.083 0.000 1.417 129 H HN 0.545 nan 8.280 nan 0.000 0.527 130 T N -2.714 111.882 114.554 0.071 0.000 3.014 130 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 130 T C 1.715 176.418 174.700 0.006 0.000 1.078 130 T CA 0.909 63.029 62.100 0.032 0.000 1.135 130 T CB -0.084 68.796 68.868 0.019 0.000 0.895 130 T HN 0.485 nan 8.240 nan 0.000 0.480 131 G N 1.257 110.050 108.800 -0.012 0.000 2.137 131 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 131 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 131 G C -0.286 174.601 174.900 -0.022 0.000 1.002 131 G CA -0.075 45.010 45.100 -0.024 0.000 0.702 131 G HN 0.685 nan 8.290 nan 0.000 0.515 132 Q N -0.139 119.653 119.800 -0.013 0.000 2.267 132 Q HA 0.516 4.856 4.340 -0.000 0.000 0.255 132 Q C 0.050 176.058 176.000 0.013 0.000 0.923 132 Q CA 0.127 55.926 55.803 -0.006 0.000 0.925 132 Q CB 0.841 29.578 28.738 -0.002 0.000 1.195 132 Q HN 0.353 nan 8.270 nan 0.000 0.417 133 K N 3.732 124.139 120.400 0.011 0.000 2.592 133 K HA 0.207 4.527 4.320 -0.000 0.000 0.212 133 K C -1.987 174.649 176.600 0.061 0.000 1.013 133 K CA -1.431 54.888 56.287 0.053 0.000 1.034 133 K CB 1.546 34.034 32.500 -0.019 0.000 1.292 133 K HN 0.384 nan 8.250 nan 0.000 0.521 134 P HA -0.087 nan 4.420 nan 0.000 0.229 134 P C -0.303 176.880 177.300 -0.194 0.000 1.160 134 P CA 0.525 63.569 63.100 -0.093 0.000 0.777 134 P CB 0.202 31.787 31.700 -0.193 0.000 0.814 135 F N 0.954 120.941 119.950 0.061 0.000 2.405 135 F HA 0.410 4.936 4.527 -0.000 0.000 0.355 135 F C 1.036 176.917 175.800 0.135 0.000 1.121 135 F CA -0.443 57.608 58.000 0.084 0.000 1.112 135 F CB 1.083 40.138 39.000 0.091 0.000 1.126 135 F HN -0.175 nan 8.300 nan 0.000 0.481 136 Q N 3.149 123.080 119.800 0.218 0.000 2.312 136 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 136 Q C -1.071 175.058 176.000 0.214 0.000 0.995 136 Q CA -0.843 55.074 55.803 0.190 0.000 0.853 136 Q CB 2.036 30.822 28.738 0.080 0.000 1.300 136 Q HN 0.854 nan 8.270 nan 0.000 0.448 137 C N 4.722 124.188 119.300 0.276 0.000 2.482 137 C HA 0.323 4.783 4.460 -0.000 0.000 0.378 137 C C 1.362 176.457 174.990 0.174 0.000 1.284 137 C CA -0.413 58.775 59.018 0.284 0.000 1.826 137 C CB -0.268 27.754 27.740 0.469 0.000 2.473 137 C HN 0.922 nan 8.230 nan 0.000 0.562 138 R N 4.048 124.618 120.500 0.117 0.000 2.323 138 R HA 0.034 4.374 4.340 -0.000 0.000 0.198 138 R C 1.335 177.644 176.300 0.014 0.000 0.988 138 R CA 0.753 56.887 56.100 0.056 0.000 1.041 138 R CB -0.044 30.277 30.300 0.036 0.000 0.926 138 R HN 0.742 nan 8.270 nan 0.000 0.476 139 I N -0.828 119.738 120.570 -0.007 0.000 2.726 139 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 139 I C 2.235 178.310 176.117 -0.070 0.000 1.082 139 I CA 0.867 62.078 61.300 -0.149 0.000 1.447 139 I CB -1.442 36.223 38.000 -0.558 0.000 1.250 139 I HN 0.095 nan 8.210 nan 0.000 0.453 140 C N 0.455 119.792 119.300 0.063 0.000 2.791 140 C HA 0.304 4.764 4.460 -0.000 0.000 0.270 140 C C 1.440 176.500 174.990 0.116 0.000 1.257 140 C CA -0.332 58.773 59.018 0.143 0.000 1.699 140 C CB -0.202 27.732 27.740 0.323 0.000 1.904 140 C HN 0.574 nan 8.230 nan 0.000 0.603 141 M N -0.507 119.157 119.600 0.106 0.000 2.872 141 M HA -0.171 4.309 4.480 -0.000 0.000 0.183 141 M C 0.342 176.663 176.300 0.036 0.000 0.631 141 M CA 1.153 56.492 55.300 0.065 0.000 0.672 141 M CB -2.598 30.020 32.600 0.031 0.000 2.432 141 M HN 0.816 nan 8.290 nan 0.000 0.376 142 R N 1.759 122.287 120.500 0.046 0.000 2.641 142 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 142 R C 0.262 176.431 176.300 -0.219 0.000 1.074 142 R CA -0.097 55.926 56.100 -0.129 0.000 1.133 142 R CB 0.696 30.871 30.300 -0.208 0.000 1.029 142 R HN 0.251 nan 8.270 nan 0.000 0.488 143 N N 2.267 120.712 118.700 -0.425 0.000 2.430 143 N HA 0.373 5.113 4.740 -0.000 0.000 0.298 143 N C -1.293 173.752 175.510 -0.775 0.000 1.130 143 N CA -0.109 52.733 53.050 -0.347 0.000 0.894 143 N CB 1.304 39.690 38.487 -0.168 0.000 1.209 143 N HN 0.305 nan 8.380 nan 0.000 0.503 144 F N -0.725 119.241 119.950 0.027 0.000 2.599 144 F HA 0.216 4.743 4.527 -0.000 0.000 0.311 144 F C 1.600 177.463 175.800 0.106 0.000 1.076 144 F CA -0.822 57.194 58.000 0.025 0.000 0.937 144 F CB 1.541 40.532 39.000 -0.015 0.000 1.282 144 F HN 0.434 nan 8.300 nan 0.000 0.460 145 S N -0.199 115.629 115.700 0.213 0.000 2.406 145 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 145 S C 0.317 175.008 174.600 0.152 0.000 1.020 145 S CA 0.524 58.822 58.200 0.164 0.000 0.965 145 S CB -0.121 63.120 63.200 0.068 0.000 0.798 145 S HN 0.699 nan 8.310 nan 0.000 0.488 146 Q N -1.112 118.666 119.800 -0.036 0.000 2.496 146 Q HA 0.354 4.694 4.340 -0.000 0.000 0.286 146 Q C 0.409 175.811 176.000 -0.995 0.000 1.103 146 Q CA -0.836 54.725 55.803 -0.403 0.000 0.813 146 Q CB 0.886 29.508 28.738 -0.194 0.000 1.444 146 Q HN 0.275 nan 8.270 nan 0.000 0.443 147 H N 0.432 118.706 119.070 -1.327 0.000 2.357 147 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 147 H C 1.082 176.136 175.328 -0.455 0.000 1.082 147 H CA 2.248 57.653 56.048 -1.072 0.000 1.342 147 H CB 0.569 30.013 29.762 -0.530 0.000 1.389 147 H HN 0.577 nan 8.280 nan 0.000 0.511 148 T N -0.328 114.135 114.554 -0.151 0.000 2.904 148 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 148 T C 2.055 176.660 174.700 -0.158 0.000 1.059 148 T CA 0.821 62.871 62.100 -0.083 0.000 1.137 148 T CB -0.535 68.310 68.868 -0.037 0.000 0.879 148 T HN 0.538 nan 8.240 nan 0.000 0.467 149 G N 1.629 110.313 108.800 -0.194 0.000 2.421 149 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 149 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 149 G C 1.509 176.087 174.900 -0.536 0.000 1.171 149 G CA 0.820 45.802 45.100 -0.195 0.000 0.775 149 G HN 0.428 nan 8.290 nan 0.000 0.543 150 L N 1.125 122.034 121.223 -0.523 0.000 2.017 150 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 150 L C 2.296 178.948 176.870 -0.363 0.000 1.073 150 L CA 1.988 56.469 54.840 -0.600 0.000 0.745 150 L CB -0.745 41.193 42.059 -0.201 0.000 0.894 150 L HN 0.065 nan 8.230 nan 0.000 0.432 151 N N -0.291 118.257 118.700 -0.254 0.000 2.149 151 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 151 N C 1.847 177.303 175.510 -0.090 0.000 1.019 151 N CA 1.534 54.506 53.050 -0.131 0.000 0.857 151 N CB -0.241 38.208 38.487 -0.062 0.000 0.997 151 N HN 0.558 nan 8.380 nan 0.000 0.426 152 Q N -0.960 118.772 119.800 -0.114 0.000 2.124 152 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 152 Q C 1.722 177.665 176.000 -0.096 0.000 0.977 152 Q CA 1.399 57.160 55.803 -0.071 0.000 0.850 152 Q CB -0.182 28.511 28.738 -0.074 0.000 0.901 152 Q HN 0.598 nan 8.270 nan 0.000 0.429 153 H N 0.499 119.383 119.070 -0.311 0.000 2.363 153 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 153 H C 1.812 177.027 175.328 -0.189 0.000 1.074 153 H CA 1.334 57.195 56.048 -0.312 0.000 1.354 153 H CB -0.028 29.341 29.762 -0.655 0.000 1.397 153 H HN 0.124 nan 8.280 nan 0.000 0.516 154 I N 0.420 120.917 120.570 -0.122 0.000 2.315 154 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 154 I C 2.274 178.342 176.117 -0.082 0.000 1.125 154 I CA 1.396 62.677 61.300 -0.032 0.000 1.392 154 I CB -0.275 37.739 38.000 0.023 0.000 1.065 154 I HN 0.324 nan 8.210 nan 0.000 0.424 155 R N 0.210 120.650 120.500 -0.099 0.000 2.152 155 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 155 R C 2.372 178.605 176.300 -0.113 0.000 1.117 155 R CA 1.836 57.897 56.100 -0.065 0.000 0.981 155 R CB -0.608 29.684 30.300 -0.014 0.000 0.870 155 R HN 0.547 nan 8.270 nan 0.000 0.451 156 T N -1.681 112.723 114.554 -0.251 0.000 2.867 156 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 156 T C 1.630 176.174 174.700 -0.260 0.000 1.057 156 T CA 1.037 62.965 62.100 -0.288 0.000 1.136 156 T CB -0.193 68.414 68.868 -0.435 0.000 0.874 156 T HN 0.254 nan 8.240 nan 0.000 0.466 157 H N 1.779 120.752 119.070 -0.161 0.000 2.294 157 H HA 0.055 4.611 4.556 -0.000 0.000 0.306 157 H C 3.002 178.295 175.328 -0.059 0.000 1.065 157 H CA 2.176 58.166 56.048 -0.097 0.000 1.343 157 H CB -0.905 28.804 29.762 -0.088 0.000 1.396 157 H HN 0.649 nan 8.280 nan 0.000 0.506 158 T N -2.170 112.433 114.554 0.081 0.000 2.915 158 T HA 0.046 4.396 4.350 -0.000 0.000 0.269 158 T C 1.820 176.524 174.700 0.007 0.000 1.071 158 T CA 1.364 63.484 62.100 0.034 0.000 1.132 158 T CB -0.416 68.465 68.868 0.020 0.000 0.878 158 T HN 0.579 nan 8.240 nan 0.000 0.479 159 G N 1.125 109.920 108.800 -0.008 0.000 2.148 159 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 159 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 159 G C -0.180 174.710 174.900 -0.016 0.000 0.981 159 G CA 0.277 45.367 45.100 -0.016 0.000 0.670 159 G HN 0.846 nan 8.290 nan 0.000 0.528 160 E N 0.703 120.897 120.200 -0.011 0.000 2.376 160 E HA 0.346 4.695 4.350 -0.000 0.000 0.266 160 E C 0.055 176.658 176.600 0.005 0.000 1.009 160 E CA 0.087 56.480 56.400 -0.012 0.000 0.902 160 E CB 0.180 29.872 29.700 -0.014 0.000 0.972 160 E HN 0.338 nan 8.360 nan 0.000 0.439 161 K N 5.686 126.082 120.400 -0.008 0.000 2.687 161 K HA 0.218 4.537 4.320 -0.000 0.000 0.197 161 K C -2.169 174.422 176.600 -0.015 0.000 1.049 161 K CA -1.524 54.780 56.287 0.028 0.000 1.030 161 K CB 1.562 34.051 32.500 -0.019 0.000 1.261 161 K HN 0.316 nan 8.250 nan 0.000 0.565 162 P HA -0.113 nan 4.420 nan 0.000 0.220 162 P C -0.342 176.678 177.300 -0.467 0.000 1.148 162 P CA 0.869 63.739 63.100 -0.384 0.000 0.803 162 P CB 0.151 31.425 31.700 -0.711 0.000 0.782 163 F N 0.073 120.063 119.950 0.066 0.000 2.371 163 F HA 0.531 5.058 4.527 -0.000 0.000 0.363 163 F C 0.874 176.764 175.800 0.150 0.000 1.122 163 F CA -1.296 56.769 58.000 0.109 0.000 1.129 163 F CB 0.315 39.395 39.000 0.134 0.000 1.173 163 F HN -0.159 nan 8.300 nan 0.000 0.489 164 A N 2.422 125.377 122.820 0.225 0.000 2.306 164 A HA 0.594 4.914 4.320 -0.000 0.000 0.330 164 A C -0.676 177.054 177.584 0.243 0.000 1.146 164 A CA -0.725 51.417 52.037 0.174 0.000 0.827 164 A CB 0.951 19.992 19.000 0.069 0.000 1.178 164 A HN 0.914 nan 8.150 nan 0.000 0.490 165 C N 1.220 120.677 119.300 0.262 0.000 2.388 165 C HA 0.404 4.864 4.460 -0.000 0.000 0.362 165 C C 1.088 176.171 174.990 0.155 0.000 1.266 165 C CA -0.432 58.762 59.018 0.294 0.000 2.028 165 C CB -0.420 27.619 27.740 0.498 0.000 2.440 165 C HN 0.909 nan 8.230 nan 0.000 0.547 166 D N 2.706 123.171 120.400 0.109 0.000 2.144 166 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 166 D C 1.971 178.264 176.300 -0.010 0.000 0.978 166 D CA 1.502 55.528 54.000 0.043 0.000 0.833 166 D CB 0.119 40.938 40.800 0.032 0.000 0.961 166 D HN 0.602 nan 8.370 nan 0.000 0.470 167 I N 0.820 121.346 120.570 -0.072 0.000 2.162 167 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 167 I C 2.551 178.559 176.117 -0.181 0.000 1.076 167 I CA 1.008 62.170 61.300 -0.230 0.000 1.353 167 I CB -1.444 36.171 38.000 -0.642 0.000 1.063 167 I HN 0.186 nan 8.210 nan 0.000 0.408 168 C N -0.337 118.907 119.300 -0.093 0.000 3.070 168 C HA 0.637 5.097 4.460 -0.000 0.000 0.280 168 C C 1.777 176.803 174.990 0.060 0.000 1.264 168 C CA -0.052 58.986 59.018 0.033 0.000 1.690 168 C CB -0.294 27.563 27.740 0.195 0.000 2.049 168 C HN 0.723 nan 8.230 nan 0.000 0.636 169 G N 1.467 110.306 108.800 0.065 0.000 2.168 169 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 169 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 169 G C 0.203 175.107 174.900 0.006 0.000 0.997 169 G CA 0.537 45.660 45.100 0.038 0.000 0.708 169 G HN 0.949 nan 8.290 nan 0.000 0.520 170 R N 0.027 120.535 120.500 0.013 0.000 2.438 170 R HA 0.487 4.827 4.340 -0.000 0.000 0.287 170 R C 0.087 176.173 176.300 -0.356 0.000 1.077 170 R CA -0.281 55.708 56.100 -0.185 0.000 1.034 170 R CB 0.316 30.475 30.300 -0.234 0.000 0.993 170 R HN 0.071 nan 8.270 nan 0.000 0.459 171 K N 2.873 122.987 120.400 -0.477 0.000 2.098 171 K HA 0.383 4.703 4.320 -0.000 0.000 0.261 171 K C -1.131 174.982 176.600 -0.811 0.000 0.987 171 K CA 0.095 56.135 56.287 -0.411 0.000 0.916 171 K CB 0.855 33.237 32.500 -0.195 0.000 1.039 171 K HN 0.326 nan 8.250 nan 0.000 0.455 172 F N -0.536 119.441 119.950 0.045 0.000 2.613 172 F HA 0.396 4.923 4.527 -0.000 0.000 0.310 172 F C 0.878 176.779 175.800 0.168 0.000 1.085 172 F CA -1.101 56.931 58.000 0.052 0.000 0.945 172 F CB 1.840 40.846 39.000 0.009 0.000 1.298 172 F HN 0.535 nan 8.300 nan 0.000 0.455 173 A N 0.263 123.255 122.820 0.288 0.000 1.898 173 A HA 0.085 4.404 4.320 -0.000 0.000 0.216 173 A C 0.995 178.771 177.584 0.320 0.000 1.181 173 A CA 1.799 53.983 52.037 0.245 0.000 0.620 173 A CB -0.703 18.365 19.000 0.114 0.000 0.819 173 A HN 0.733 nan 8.150 nan 0.000 0.442 174 T N -4.487 110.128 114.554 0.101 0.000 2.932 174 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 174 T C 0.771 174.990 174.700 -0.801 0.000 1.039 174 T CA -0.189 61.758 62.100 -0.255 0.000 1.024 174 T CB 1.269 70.058 68.868 -0.133 0.000 1.090 174 T HN 0.160 nan 8.240 nan 0.000 0.496 175 L N 0.839 121.314 121.223 -1.247 0.000 1.989 175 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 175 L C 2.475 179.102 176.870 -0.405 0.000 1.071 175 L CA 2.323 56.525 54.840 -1.064 0.000 0.749 175 L CB -1.306 40.372 42.059 -0.636 0.000 0.890 175 L HN 1.007 nan 8.230 nan 0.000 0.431 176 H N -0.902 117.966 119.070 -0.336 0.000 2.321 176 H HA -0.128 4.427 4.556 -0.000 0.000 0.300 176 H C 2.054 177.244 175.328 -0.230 0.000 1.087 176 H CA 2.237 58.154 56.048 -0.218 0.000 1.319 176 H CB -0.455 29.215 29.762 -0.154 0.000 1.379 176 H HN 0.396 nan 8.280 nan 0.000 0.501 177 T N 1.204 115.572 114.554 -0.309 0.000 2.699 177 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 177 T C 2.158 176.453 174.700 -0.675 0.000 1.036 177 T CA 1.435 63.288 62.100 -0.410 0.000 1.147 177 T CB -0.105 68.633 68.868 -0.216 0.000 0.862 177 T HN 0.234 nan 8.240 nan 0.000 0.446 178 R N 1.223 121.376 120.500 -0.579 0.000 2.066 178 R HA -0.092 4.247 4.340 -0.000 0.000 0.232 178 R C 1.800 177.917 176.300 -0.307 0.000 1.131 178 R CA 1.582 57.340 56.100 -0.570 0.000 0.955 178 R CB -0.726 29.547 30.300 -0.045 0.000 0.851 178 R HN 0.344 nan 8.270 nan 0.000 0.432 179 D N 0.077 120.341 120.400 -0.227 0.000 2.144 179 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 179 D C 1.982 178.172 176.300 -0.183 0.000 0.984 179 D CA 0.978 54.897 54.000 -0.135 0.000 0.834 179 D CB -0.232 40.525 40.800 -0.073 0.000 0.955 179 D HN 0.253 nan 8.370 nan 0.000 0.465 180 R N -0.324 119.973 120.500 -0.338 0.000 2.090 180 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 180 R C 2.313 178.473 176.300 -0.233 0.000 1.110 180 R CA 1.215 57.120 56.100 -0.325 0.000 0.973 180 R CB -0.181 29.815 30.300 -0.508 0.000 0.869 180 R HN 0.264 nan 8.270 nan 0.000 0.440 181 H N -0.116 118.724 119.070 -0.383 0.000 2.319 181 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 181 H C 1.559 176.805 175.328 -0.137 0.000 1.092 181 H CA 2.585 58.447 56.048 -0.310 0.000 1.302 181 H CB -0.379 29.045 29.762 -0.564 0.000 1.373 181 H HN 0.082 nan 8.280 nan 0.000 0.497 182 T N 0.889 115.355 114.554 -0.146 0.000 2.822 182 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 182 T C 1.654 176.324 174.700 -0.051 0.000 1.064 182 T CA 1.762 63.855 62.100 -0.011 0.000 1.131 182 T CB -0.155 68.759 68.868 0.077 0.000 0.858 182 T HN 0.479 nan 8.240 nan 0.000 0.483 183 K N 0.961 121.287 120.400 -0.123 0.000 2.362 183 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 183 K C 2.227 178.742 176.600 -0.141 0.000 1.046 183 K CA 0.882 57.109 56.287 -0.100 0.000 0.952 183 K CB -0.382 32.062 32.500 -0.093 0.000 0.753 183 K HN 0.582 nan 8.250 nan 0.000 0.466 184 I N -1.768 118.638 120.570 -0.274 0.000 2.676 184 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 184 I C 1.515 177.458 176.117 -0.290 0.000 1.194 184 I CA 1.211 62.331 61.300 -0.299 0.000 1.473 184 I CB -0.386 37.386 38.000 -0.380 0.000 1.096 184 I HN 0.123 nan 8.210 nan 0.000 0.443 185 H N 2.020 121.004 119.070 -0.144 0.000 2.559 185 H HA 0.186 4.742 4.556 -0.000 0.000 0.273 185 H C 1.337 176.631 175.328 -0.057 0.000 1.000 185 H CA 0.860 56.856 56.048 -0.088 0.000 1.195 185 H CB 0.178 29.892 29.762 -0.080 0.000 1.368 185 H HN 0.470 nan 8.280 nan 0.000 0.592 186 L N 1.342 122.581 121.223 0.027 0.000 2.928 186 L HA 0.258 4.598 4.340 -0.000 0.000 0.246 186 L C 0.488 177.352 176.870 -0.010 0.000 1.239 186 L CA -0.203 54.645 54.840 0.013 0.000 1.035 186 L CB 0.094 42.157 42.059 0.006 0.000 1.360 186 L HN 0.161 nan 8.230 nan 0.000 0.529 187 R N -2.328 118.159 120.500 -0.021 0.000 2.774 187 R HA 0.435 4.774 4.340 -0.000 0.000 0.279 187 R C -1.508 174.774 176.300 -0.029 0.000 1.022 187 R CA -0.985 55.100 56.100 -0.026 0.000 0.855 187 R CB 0.922 31.201 30.300 -0.035 0.000 1.279 187 R HN -0.224 nan 8.270 nan 0.000 0.485 188 Q N 1.341 121.127 119.800 -0.023 0.000 2.215 188 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 188 Q C -0.278 175.706 176.000 -0.026 0.000 0.972 188 Q CA -0.825 54.965 55.803 -0.021 0.000 0.889 188 Q CB 1.292 30.022 28.738 -0.012 0.000 1.281 188 Q HN 0.408 nan 8.270 nan 0.000 0.456 189 K N 0.000 120.385 120.400 -0.024 0.000 2.780 189 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 189 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 189 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543