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 2zpl_1_A DATA FIRST_RESID 127 DATA SEQUENCE VRPVVGEIAA NSIAAEAQIA PGTELKAVDG IETPDWDAVR LQXVDKIGDE DATA SEQUENCE STTITVAPFG SDQRRDVKLD LRHWAFEPDK EDPVSSLGIR PR 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 127 V HA 0.000 nan 4.120 nan 0.000 0.244 127 V C 0.000 176.076 176.094 -0.030 0.000 1.182 127 V CA 0.000 62.311 62.300 0.018 0.000 1.235 127 V CB 0.000 31.826 31.823 0.005 0.000 1.184 128 R N 3.048 123.509 120.500 -0.064 0.000 2.734 128 R HA 0.257 4.597 4.340 0.000 0.000 0.266 128 R C -2.332 173.787 176.300 -0.302 0.000 1.044 128 R CA -1.117 54.889 56.100 -0.158 0.000 1.128 128 R CB -0.410 29.823 30.300 -0.111 0.000 1.010 128 R HN 0.389 nan 8.270 nan 0.000 0.461 129 P HA 0.085 nan 4.420 nan 0.000 0.260 129 P C -0.564 176.327 177.300 -0.682 0.000 1.651 129 P CA -0.006 62.214 63.100 -1.466 0.000 1.139 129 P CB 0.317 30.880 31.700 -1.894 0.000 1.756 130 V N 4.906 124.796 119.914 -0.039 0.000 2.394 130 V HA 0.131 4.251 4.120 0.000 0.000 0.282 130 V C 0.776 177.129 176.094 0.432 0.000 1.031 130 V CA -0.886 61.511 62.300 0.161 0.000 0.881 130 V CB 2.032 33.937 31.823 0.136 0.000 0.982 130 V HN 0.188 nan 8.190 nan 0.000 0.451 131 V N 4.986 125.104 119.914 0.341 0.000 2.585 131 V HA 0.198 4.319 4.120 0.000 0.000 0.296 131 V C 1.406 177.581 176.094 0.135 0.000 1.035 131 V CA 1.201 63.667 62.300 0.276 0.000 1.084 131 V CB 0.803 32.738 31.823 0.187 0.000 0.953 131 V HN 1.062 nan 8.190 nan 0.000 0.483 132 G N 3.784 112.628 108.800 0.075 0.000 2.559 132 G HA2 0.158 4.118 3.960 0.000 0.000 0.209 132 G HA3 0.158 4.118 3.960 0.000 0.000 0.209 132 G C 0.381 175.273 174.900 -0.013 0.000 1.151 132 G CA 0.143 45.251 45.100 0.013 0.000 0.824 132 G HN 0.588 nan 8.290 nan 0.000 0.543 133 E N -0.769 119.419 120.200 -0.020 0.000 2.429 133 E HA 0.533 4.884 4.350 0.000 0.000 0.276 133 E C -1.421 175.166 176.600 -0.021 0.000 0.953 133 E CA -0.603 55.783 56.400 -0.024 0.000 0.787 133 E CB 2.493 32.173 29.700 -0.033 0.000 1.307 133 E HN -0.090 nan 8.360 nan 0.000 0.458 134 I N 1.106 121.665 120.570 -0.017 0.000 2.478 134 I HA 0.338 4.509 4.170 0.000 0.000 0.287 134 I C -0.141 175.967 176.117 -0.016 0.000 1.042 134 I CA -0.739 60.553 61.300 -0.013 0.000 1.067 134 I CB 1.376 39.374 38.000 -0.004 0.000 1.233 134 I HN 0.509 nan 8.210 nan 0.000 0.431 135 A N 5.156 127.965 122.820 -0.017 0.000 2.488 135 A HA 0.602 4.922 4.320 0.000 0.000 0.249 135 A C 0.706 178.284 177.584 -0.010 0.000 1.083 135 A CA -0.173 51.856 52.037 -0.013 0.000 0.768 135 A CB 0.273 19.267 19.000 -0.010 0.000 1.017 135 A HN 0.896 nan 8.150 nan 0.000 0.496 136 A N 3.310 126.124 122.820 -0.010 0.000 2.531 136 A HA 0.380 4.700 4.320 0.000 0.000 0.236 136 A C 1.018 178.596 177.584 -0.010 0.000 1.062 136 A CA 0.396 52.427 52.037 -0.010 0.000 0.760 136 A CB -0.301 18.693 19.000 -0.009 0.000 0.995 136 A HN 1.307 nan 8.150 nan 0.000 0.501 137 N N -0.733 117.959 118.700 -0.013 0.000 2.828 137 N HA -0.185 4.555 4.740 0.000 0.000 0.248 137 N C 0.404 175.904 175.510 -0.016 0.000 1.044 137 N CA 1.355 54.394 53.050 -0.017 0.000 0.851 137 N CB -2.022 36.455 38.487 -0.018 0.000 1.136 137 N HN 1.115 nan 8.380 nan 0.000 0.572 138 S N -0.135 115.559 115.700 -0.010 0.000 2.655 138 S HA 0.503 4.973 4.470 0.000 0.000 0.265 138 S C 1.775 176.366 174.600 -0.014 0.000 1.240 138 S CA -0.687 57.511 58.200 -0.003 0.000 0.986 138 S CB 1.031 64.229 63.200 -0.003 0.000 0.985 138 S HN 0.161 nan 8.310 nan 0.000 0.562 139 I N 0.822 121.384 120.570 -0.014 0.000 2.226 139 I HA -0.177 3.994 4.170 0.000 0.000 0.245 139 I C 2.821 178.908 176.117 -0.050 0.000 1.100 139 I CA 1.601 62.878 61.300 -0.039 0.000 1.374 139 I CB -0.842 37.109 38.000 -0.082 0.000 1.057 139 I HN 0.851 nan 8.210 nan 0.000 0.413 140 A N 0.670 123.463 122.820 -0.046 0.000 1.898 140 A HA -0.116 4.204 4.320 0.000 0.000 0.216 140 A C 2.560 180.133 177.584 -0.018 0.000 1.181 140 A CA 1.647 53.665 52.037 -0.032 0.000 0.620 140 A CB -0.802 18.187 19.000 -0.018 0.000 0.819 140 A HN 0.414 nan 8.150 nan 0.000 0.442 141 A N 0.110 122.920 122.820 -0.016 0.000 1.908 141 A HA -0.195 4.125 4.320 0.000 0.000 0.218 141 A C 1.910 179.486 177.584 -0.014 0.000 1.181 141 A CA 1.658 53.688 52.037 -0.012 0.000 0.627 141 A CB -0.502 18.491 19.000 -0.012 0.000 0.818 141 A HN 0.616 nan 8.150 nan 0.000 0.445 142 E N -0.228 119.960 120.200 -0.019 0.000 2.150 142 E HA -0.064 4.286 4.350 0.000 0.000 0.193 142 E C 1.969 178.560 176.600 -0.015 0.000 0.985 142 E CA 0.931 57.319 56.400 -0.019 0.000 0.814 142 E CB -0.290 29.395 29.700 -0.025 0.000 0.752 142 E HN 0.599 nan 8.360 nan 0.000 0.466 143 A N 1.069 123.878 122.820 -0.019 0.000 2.235 143 A HA -0.092 4.228 4.320 0.000 0.000 0.208 143 A C 0.596 178.174 177.584 -0.010 0.000 1.172 143 A CA 0.265 52.291 52.037 -0.017 0.000 0.786 143 A CB -0.026 18.957 19.000 -0.028 0.000 0.804 143 A HN 0.135 nan 8.150 nan 0.000 0.479 144 Q N -1.820 117.976 119.800 -0.007 0.000 2.489 144 Q HA -0.189 4.151 4.340 0.000 0.000 0.259 144 Q C -0.215 175.788 176.000 0.005 0.000 0.934 144 Q CA 1.008 56.811 55.803 -0.001 0.000 1.131 144 Q CB -2.606 26.133 28.738 0.001 0.000 1.472 144 Q HN 0.735 nan 8.270 nan 0.000 0.560 145 I N 0.903 121.476 120.570 0.005 0.000 2.496 145 I HA 0.351 4.522 4.170 0.000 0.000 0.285 145 I C 0.835 176.964 176.117 0.021 0.000 1.080 145 I CA 0.171 61.480 61.300 0.016 0.000 1.404 145 I CB 1.018 39.029 38.000 0.018 0.000 1.403 145 I HN 0.214 nan 8.210 nan 0.000 0.539 146 A N 8.156 130.994 122.820 0.030 0.000 2.356 146 A HA 0.785 5.106 4.320 0.000 0.000 0.323 146 A C -2.587 175.016 177.584 0.031 0.000 1.119 146 A CA -1.863 50.190 52.037 0.027 0.000 0.790 146 A CB 0.921 19.939 19.000 0.030 0.000 1.273 146 A HN 0.390 nan 8.150 nan 0.000 0.452 147 P HA 0.274 nan 4.420 nan 0.000 0.266 147 P C 1.029 178.321 177.300 -0.013 0.000 1.195 147 P CA 2.016 65.113 63.100 -0.004 0.000 0.768 147 P CB 0.623 32.299 31.700 -0.040 0.000 0.838 148 G N 1.170 109.974 108.800 0.006 0.000 2.179 148 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 148 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 148 G C 0.369 175.374 174.900 0.175 0.000 0.977 148 G CA 0.203 45.330 45.100 0.044 0.000 0.641 148 G HN 0.620 nan 8.290 nan 0.000 0.533 149 T N 1.036 115.666 114.554 0.126 0.000 2.901 149 T HA 0.422 4.773 4.350 0.000 0.000 0.301 149 T C 0.265 175.009 174.700 0.073 0.000 1.012 149 T CA 0.563 62.725 62.100 0.103 0.000 1.135 149 T CB 1.519 70.431 68.868 0.074 0.000 0.936 149 T HN 0.469 nan 8.240 nan 0.000 0.539 150 E N 3.344 123.561 120.200 0.028 0.000 2.191 150 E HA 0.298 4.648 4.350 0.000 0.000 0.278 150 E C -0.664 175.882 176.600 -0.091 0.000 0.972 150 E CA -0.713 55.658 56.400 -0.049 0.000 0.804 150 E CB 0.623 30.288 29.700 -0.059 0.000 1.110 150 E HN 0.502 nan 8.360 nan 0.000 0.394 151 L N 5.465 126.578 121.223 -0.183 0.000 2.278 151 L HA 0.183 4.524 4.340 0.000 0.000 0.287 151 L C 1.143 177.907 176.870 -0.177 0.000 1.072 151 L CA -0.418 54.319 54.840 -0.172 0.000 0.819 151 L CB 0.715 42.636 42.059 -0.230 0.000 1.176 151 L HN 0.545 nan 8.230 nan 0.000 0.435 152 K N 2.483 122.816 120.400 -0.112 0.000 2.242 152 K HA 0.324 4.644 4.320 0.000 0.000 0.200 152 K C 0.366 176.917 176.600 -0.082 0.000 1.050 152 K CA 0.386 56.615 56.287 -0.096 0.000 0.981 152 K CB 0.850 33.309 32.500 -0.067 0.000 0.795 152 K HN 0.680 nan 8.250 nan 0.000 0.477 153 A N 0.291 123.069 122.820 -0.070 0.000 2.605 153 A HA 0.541 4.862 4.320 0.000 0.000 0.294 153 A C -1.468 176.090 177.584 -0.044 0.000 1.062 153 A CA -0.633 51.372 52.037 -0.052 0.000 0.682 153 A CB 1.642 20.619 19.000 -0.039 0.000 1.278 153 A HN -0.139 nan 8.150 nan 0.000 0.410 154 V N 2.275 122.169 119.914 -0.033 0.000 2.407 154 V HA 0.412 4.532 4.120 0.000 0.000 0.291 154 V C -0.501 175.584 176.094 -0.015 0.000 1.018 154 V CA -0.297 61.989 62.300 -0.025 0.000 0.842 154 V CB 1.248 33.061 31.823 -0.017 0.000 0.996 154 V HN 0.980 nan 8.190 nan 0.000 0.426 155 D N 4.565 124.955 120.400 -0.016 0.000 2.692 155 D HA -0.207 4.434 4.640 0.000 0.000 0.233 155 D C 1.384 177.679 176.300 -0.008 0.000 1.172 155 D CA 1.764 55.758 54.000 -0.009 0.000 0.636 155 D CB -0.919 39.880 40.800 -0.001 0.000 1.028 155 D HN 1.399 nan 8.370 nan 0.000 0.419 156 G N -1.082 107.710 108.800 -0.013 0.000 2.184 156 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 156 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 156 G C 0.305 175.198 174.900 -0.013 0.000 0.975 156 G CA 0.250 45.342 45.100 -0.013 0.000 0.642 156 G HN 0.485 nan 8.290 nan 0.000 0.536 157 I N 1.673 122.236 120.570 -0.012 0.000 2.315 157 I HA 0.292 4.462 4.170 0.000 0.000 0.291 157 I C 0.740 176.844 176.117 -0.021 0.000 1.006 157 I CA -0.931 60.363 61.300 -0.011 0.000 1.265 157 I CB 0.930 38.928 38.000 -0.002 0.000 1.387 157 I HN 0.187 nan 8.210 nan 0.000 0.475 158 E N 4.210 124.396 120.200 -0.024 0.000 2.392 158 E HA 0.166 4.516 4.350 0.000 0.000 0.264 158 E C -0.044 176.530 176.600 -0.043 0.000 1.024 158 E CA 0.082 56.459 56.400 -0.037 0.000 0.903 158 E CB 0.747 30.426 29.700 -0.035 0.000 0.963 158 E HN 0.581 nan 8.360 nan 0.000 0.432 159 T N 0.366 114.880 114.554 -0.068 0.000 3.155 159 T HA 0.253 4.603 4.350 0.000 0.000 0.384 159 T C -2.131 172.494 174.700 -0.126 0.000 1.351 159 T CA -1.893 60.155 62.100 -0.086 0.000 1.198 159 T CB 1.126 69.936 68.868 -0.098 0.000 1.106 159 T HN 0.180 nan 8.240 nan 0.000 0.564 160 P HA 0.068 nan 4.420 nan 0.000 0.226 160 P C -0.115 177.104 177.300 -0.136 0.000 1.153 160 P CA 0.893 63.932 63.100 -0.101 0.000 0.777 160 P CB 0.044 31.709 31.700 -0.059 0.000 0.794 161 D N -4.133 116.178 120.400 -0.147 0.000 2.643 161 D HA 0.091 4.731 4.640 0.000 0.000 0.283 161 D C 0.258 176.470 176.300 -0.147 0.000 1.242 161 D CA -0.901 53.005 54.000 -0.158 0.000 0.863 161 D CB -0.341 40.441 40.800 -0.030 0.000 1.382 161 D HN -0.208 nan 8.370 nan 0.000 0.444 162 W N -0.021 121.281 121.300 0.004 0.000 2.388 162 W HA -0.023 4.637 4.660 0.000 0.000 0.294 162 W C 1.354 177.876 176.519 0.005 0.000 1.212 162 W CA 0.854 58.199 57.345 0.001 0.000 1.271 162 W CB -0.062 29.398 29.460 -0.000 0.000 1.126 162 W HN 0.399 nan 8.180 nan 0.000 0.535 163 D N -0.085 120.451 120.400 0.226 0.000 2.178 163 D HA -0.160 4.480 4.640 0.000 0.000 0.201 163 D C 2.169 178.532 176.300 0.105 0.000 0.980 163 D CA 1.700 55.787 54.000 0.144 0.000 0.842 163 D CB -0.713 40.149 40.800 0.103 0.000 0.948 163 D HN 0.122 nan 8.370 nan 0.000 0.472 164 A N 0.379 123.240 122.820 0.068 0.000 1.898 164 A HA -0.112 4.208 4.320 0.000 0.000 0.216 164 A C 2.500 180.110 177.584 0.044 0.000 1.181 164 A CA 1.053 53.112 52.037 0.036 0.000 0.620 164 A CB -0.673 18.325 19.000 -0.004 0.000 0.819 164 A HN 0.136 nan 8.150 nan 0.000 0.442 165 V N 0.118 120.062 119.914 0.051 0.000 2.282 165 V HA -0.321 3.800 4.120 0.000 0.000 0.249 165 V C 2.639 178.808 176.094 0.125 0.000 1.057 165 V CA 2.414 64.765 62.300 0.085 0.000 1.032 165 V CB -0.868 31.052 31.823 0.161 0.000 0.645 165 V HN 0.525 nan 8.190 nan 0.000 0.447 166 R N -0.805 119.790 120.500 0.157 0.000 2.081 166 R HA -0.143 4.198 4.340 0.000 0.000 0.235 166 R C 2.260 178.635 176.300 0.126 0.000 1.131 166 R CA 1.531 57.710 56.100 0.132 0.000 0.960 166 R CB -0.518 29.858 30.300 0.127 0.000 0.856 166 R HN 0.382 nan 8.270 nan 0.000 0.436 167 L N 1.176 122.464 121.223 0.108 0.000 2.017 167 L HA -0.145 4.195 4.340 0.000 0.000 0.208 167 L C 0.873 177.804 176.870 0.102 0.000 1.073 167 L CA 1.726 56.626 54.840 0.100 0.000 0.745 167 L CB -0.430 41.673 42.059 0.075 0.000 0.894 167 L HN 0.084 nan 8.230 nan 0.000 0.432 171 D N 0.914 121.433 120.400 0.198 0.000 2.378 171 D HA -0.026 4.614 4.640 0.000 0.000 0.227 171 D C 1.634 178.032 176.300 0.163 0.000 1.012 171 D CA 0.788 54.875 54.000 0.145 0.000 0.905 171 D CB 0.274 41.135 40.800 0.101 0.000 0.895 171 D HN 0.316 nan 8.370 nan 0.000 0.532 172 K N -0.086 120.461 120.400 0.246 0.000 2.374 172 K HA 0.155 4.476 4.320 0.000 0.000 0.196 172 K C 0.490 177.312 176.600 0.370 0.000 1.023 172 K CA -0.280 56.165 56.287 0.263 0.000 1.103 172 K CB 0.618 33.240 32.500 0.205 0.000 0.848 172 K HN 0.254 nan 8.250 nan 0.000 0.528 173 I N 1.547 122.318 120.570 0.335 0.000 2.742 173 I HA -0.151 4.019 4.170 0.000 0.000 0.287 173 I C 1.324 177.519 176.117 0.130 0.000 1.186 173 I CA 1.175 62.594 61.300 0.197 0.000 1.417 173 I CB -0.029 37.984 38.000 0.023 0.000 1.377 173 I HN 0.518 nan 8.210 nan 0.000 0.556 174 G N 4.167 113.041 108.800 0.124 0.000 2.232 174 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 174 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 174 G C -0.039 174.918 174.900 0.095 0.000 0.996 174 G CA -0.432 44.714 45.100 0.077 0.000 0.626 174 G HN 0.570 nan 8.290 nan 0.000 0.509 175 D N 0.665 121.147 120.400 0.137 0.000 2.304 175 D HA 0.442 5.082 4.640 0.000 0.000 0.247 175 D C 1.626 177.994 176.300 0.113 0.000 1.089 175 D CA 0.291 54.358 54.000 0.111 0.000 0.910 175 D CB 1.028 41.892 40.800 0.108 0.000 1.199 175 D HN 0.659 nan 8.370 nan 0.000 0.426 176 E N -0.101 120.139 120.200 0.066 0.000 2.299 176 E HA -0.017 4.334 4.350 0.000 0.000 0.193 176 E C 0.059 176.683 176.600 0.041 0.000 0.998 176 E CA 0.143 56.573 56.400 0.049 0.000 0.851 176 E CB 0.173 29.887 29.700 0.023 0.000 0.795 176 E HN 0.281 nan 8.360 nan 0.000 0.492 177 S N -1.067 114.650 115.700 0.029 0.000 2.588 177 S HA 0.525 4.996 4.470 0.000 0.000 0.269 177 S C -0.729 173.862 174.600 -0.015 0.000 1.157 177 S CA -0.615 57.584 58.200 -0.001 0.000 0.824 177 S CB 2.086 65.286 63.200 0.000 0.000 1.126 177 S HN 0.048 nan 8.310 nan 0.000 0.464 178 T N 0.505 115.031 114.554 -0.047 0.000 2.894 178 T HA 0.687 5.037 4.350 0.000 0.000 0.309 178 T C -1.467 173.204 174.700 -0.048 0.000 1.208 178 T CA -0.264 61.808 62.100 -0.047 0.000 1.016 178 T CB 1.882 70.707 68.868 -0.071 0.000 1.192 178 T HN 0.785 nan 8.240 nan 0.000 0.491 179 T N 4.897 119.430 114.554 -0.034 0.000 2.779 179 T HA 0.590 4.940 4.350 0.000 0.000 0.280 179 T C -0.392 174.287 174.700 -0.035 0.000 0.987 179 T CA -0.634 61.447 62.100 -0.032 0.000 0.966 179 T CB 0.373 69.229 68.868 -0.020 0.000 0.933 179 T HN 0.421 nan 8.240 nan 0.000 0.442 180 I N 3.091 123.638 120.570 -0.038 0.000 2.392 180 I HA 0.347 4.518 4.170 0.000 0.000 0.295 180 I C 0.660 176.758 176.117 -0.032 0.000 0.985 180 I CA -0.710 60.568 61.300 -0.038 0.000 1.221 180 I CB 1.373 39.348 38.000 -0.041 0.000 1.366 180 I HN 0.525 nan 8.210 nan 0.000 0.467 181 T N 5.848 120.381 114.554 -0.035 0.000 2.767 181 T HA 0.570 4.920 4.350 0.000 0.000 0.284 181 T C 0.069 174.746 174.700 -0.038 0.000 0.973 181 T CA -0.508 61.572 62.100 -0.032 0.000 0.996 181 T CB 1.475 70.324 68.868 -0.032 0.000 0.927 181 T HN 0.500 nan 8.240 nan 0.000 0.456 182 V N 0.120 120.017 119.914 -0.029 0.000 2.960 182 V HA 1.006 5.126 4.120 0.000 0.000 0.315 182 V C -0.527 175.554 176.094 -0.022 0.000 1.087 182 V CA -1.531 60.753 62.300 -0.027 0.000 0.982 182 V CB 1.717 33.532 31.823 -0.012 0.000 1.039 182 V HN 0.964 nan 8.190 nan 0.000 0.437 183 A N 3.788 126.596 122.820 -0.020 0.000 2.328 183 A HA 0.870 5.190 4.320 0.000 0.000 0.318 183 A C -2.572 175.018 177.584 0.010 0.000 1.347 183 A CA -1.843 50.184 52.037 -0.016 0.000 0.842 183 A CB 0.352 19.335 19.000 -0.029 0.000 1.148 183 A HN 0.774 nan 8.150 nan 0.000 0.499 184 P HA 0.005 nan 4.420 nan 0.000 0.269 184 P C -0.022 177.325 177.300 0.077 0.000 1.211 184 P CA 0.004 63.138 63.100 0.057 0.000 0.781 184 P CB 0.255 31.980 31.700 0.042 0.000 0.877 185 F N 2.114 122.063 119.950 -0.002 0.000 2.612 185 F HA 0.225 4.752 4.527 0.000 0.000 0.389 185 F C 1.509 177.307 175.800 -0.003 0.000 1.055 185 F CA 1.242 59.242 58.000 -0.000 0.000 1.232 185 F CB -0.740 38.263 39.000 0.005 0.000 1.044 185 F HN 0.641 nan 8.300 nan 0.000 0.560 186 G N 3.950 112.211 108.800 -0.898 0.000 2.244 186 G HA2 -0.312 3.649 3.960 0.000 0.000 0.274 186 G HA3 -0.312 3.649 3.960 0.000 0.000 0.274 186 G C 0.314 175.005 174.900 -0.350 0.000 1.002 186 G CA 0.562 45.198 45.100 -0.773 0.000 0.740 186 G HN 0.974 nan 8.290 nan 0.000 0.516 187 S N -1.082 114.492 115.700 -0.211 0.000 2.617 187 S HA 0.545 5.015 4.470 0.000 0.000 0.283 187 S C 0.919 175.463 174.600 -0.092 0.000 1.189 187 S CA -0.147 57.986 58.200 -0.112 0.000 1.036 187 S CB 1.049 64.215 63.200 -0.056 0.000 1.014 187 S HN 0.172 nan 8.310 nan 0.000 0.522 188 D N 1.073 121.431 120.400 -0.069 0.000 2.367 188 D HA 0.079 4.719 4.640 0.000 0.000 0.207 188 D C -0.075 176.201 176.300 -0.041 0.000 1.034 188 D CA 0.287 54.255 54.000 -0.055 0.000 0.861 188 D CB 0.309 41.080 40.800 -0.048 0.000 0.943 188 D HN 0.441 nan 8.370 nan 0.000 0.515 189 Q N 1.123 120.902 119.800 -0.035 0.000 2.327 189 Q HA 0.242 4.582 4.340 0.000 0.000 0.254 189 Q C 0.288 176.273 176.000 -0.024 0.000 0.952 189 Q CA 0.126 55.914 55.803 -0.026 0.000 0.884 189 Q CB 1.095 29.822 28.738 -0.019 0.000 1.224 189 Q HN -0.046 nan 8.270 nan 0.000 0.422 190 R N 2.186 122.673 120.500 -0.022 0.000 2.387 190 R HA 0.500 4.840 4.340 0.000 0.000 0.314 190 R C -0.235 176.055 176.300 -0.017 0.000 0.958 190 R CA -0.498 55.589 56.100 -0.021 0.000 0.846 190 R CB 1.448 31.733 30.300 -0.024 0.000 1.147 190 R HN 0.496 nan 8.270 nan 0.000 0.447 191 R N 1.095 121.586 120.500 -0.015 0.000 2.562 191 R HA 0.338 4.679 4.340 0.000 0.000 0.298 191 R C -0.849 175.442 176.300 -0.015 0.000 0.961 191 R CA -0.983 55.110 56.100 -0.012 0.000 0.881 191 R CB 1.614 31.909 30.300 -0.008 0.000 1.159 191 R HN 0.351 nan 8.270 nan 0.000 0.450 192 D N 2.464 122.856 120.400 -0.014 0.000 2.312 192 D HA 0.195 4.836 4.640 0.000 0.000 0.252 192 D C -0.389 175.902 176.300 -0.015 0.000 1.150 192 D CA -0.096 53.894 54.000 -0.016 0.000 0.870 192 D CB 1.649 42.440 40.800 -0.014 0.000 1.153 192 D HN 0.259 nan 8.370 nan 0.000 0.457 193 V N 0.058 119.961 119.914 -0.018 0.000 2.540 193 V HA 0.475 4.595 4.120 0.000 0.000 0.302 193 V C -0.206 175.873 176.094 -0.025 0.000 1.035 193 V CA -1.094 61.195 62.300 -0.019 0.000 0.873 193 V CB 1.957 33.769 31.823 -0.018 0.000 0.992 193 V HN 0.312 nan 8.190 nan 0.000 0.428 194 K N 4.951 125.338 120.400 -0.022 0.000 2.248 194 K HA 0.578 4.898 4.320 0.000 0.000 0.281 194 K C -0.906 175.673 176.600 -0.034 0.000 1.054 194 K CA -0.622 55.650 56.287 -0.025 0.000 0.903 194 K CB 0.927 33.419 32.500 -0.014 0.000 1.077 194 K HN 0.865 nan 8.250 nan 0.000 0.474 195 L N 3.635 124.824 121.223 -0.057 0.000 2.276 195 L HA 0.171 4.511 4.340 0.000 0.000 0.286 195 L C 0.103 176.937 176.870 -0.059 0.000 1.061 195 L CA -0.747 54.045 54.840 -0.081 0.000 0.807 195 L CB 1.025 42.991 42.059 -0.155 0.000 1.177 195 L HN 0.678 nan 8.230 nan 0.000 0.429 196 D N 3.829 124.216 120.400 -0.022 0.000 2.325 196 D HA 0.191 4.831 4.640 0.000 0.000 0.251 196 D C 0.372 176.700 176.300 0.046 0.000 1.196 196 D CA 0.040 54.060 54.000 0.034 0.000 0.866 196 D CB 1.187 42.045 40.800 0.097 0.000 1.101 196 D HN 0.384 nan 8.370 nan 0.000 0.476 197 L N 3.778 125.028 121.223 0.045 0.000 2.728 197 L HA 0.264 4.605 4.340 0.000 0.000 0.238 197 L C 2.045 179.031 176.870 0.193 0.000 1.143 197 L CA -0.219 54.691 54.840 0.117 0.000 0.937 197 L CB 0.186 42.313 42.059 0.113 0.000 1.225 197 L HN 0.219 nan 8.230 nan 0.000 0.507 198 R N -0.390 120.144 120.500 0.058 0.000 2.237 198 R HA -0.082 4.258 4.340 0.000 0.000 0.219 198 R C 0.742 176.880 176.300 -0.271 0.000 1.080 198 R CA 0.939 56.953 56.100 -0.143 0.000 0.995 198 R CB -0.103 30.007 30.300 -0.316 0.000 0.875 198 R HN 0.501 nan 8.270 nan 0.000 0.462 199 H N -2.810 116.350 119.070 0.150 0.000 2.528 199 H HA 0.074 4.631 4.556 0.000 0.000 0.282 199 H C -0.738 174.728 175.328 0.231 0.000 1.097 199 H CA -0.735 55.399 56.048 0.143 0.000 1.121 199 H CB -0.070 29.754 29.762 0.102 0.000 1.590 199 H HN 0.132 nan 8.280 nan 0.000 0.553 200 W N 2.509 123.886 121.300 0.129 0.000 2.316 200 W HA 0.631 5.292 4.660 0.000 0.000 0.311 200 W C -0.695 175.903 176.519 0.133 0.000 1.217 200 W CA -1.182 56.243 57.345 0.134 0.000 1.199 200 W CB 0.412 29.950 29.460 0.130 0.000 1.202 200 W HN 0.068 nan 8.180 nan 0.000 0.528 201 A N 7.175 129.975 122.820 -0.032 0.000 2.520 201 A HA 0.824 5.144 4.320 0.000 0.000 0.298 201 A C -1.875 175.606 177.584 -0.171 0.000 1.051 201 A CA -0.602 51.287 52.037 -0.248 0.000 0.690 201 A CB 0.892 19.826 19.000 -0.110 0.000 1.281 201 A HN 0.900 nan 8.150 nan 0.000 0.402 202 F N -0.560 119.101 119.950 -0.481 0.000 2.668 202 F HA 0.765 5.292 4.527 0.000 0.000 0.309 202 F C -0.785 174.885 175.800 -0.217 0.000 1.117 202 F CA -0.931 56.906 58.000 -0.272 0.000 0.951 202 F CB 1.326 40.200 39.000 -0.209 0.000 1.323 202 F HN 0.585 nan 8.300 nan 0.000 0.451 203 E N 2.935 122.989 120.200 -0.243 0.000 2.115 203 E HA 0.389 4.739 4.350 0.000 0.000 0.282 203 E C -2.139 174.279 176.600 -0.304 0.000 0.987 203 E CA -2.225 53.976 56.400 -0.331 0.000 0.797 203 E CB 1.534 31.147 29.700 -0.144 0.000 1.086 203 E HN 0.422 nan 8.360 nan 0.000 0.397 204 P HA -0.068 nan 4.420 nan 0.000 0.222 204 P C 0.493 177.781 177.300 -0.020 0.000 1.153 204 P CA 0.741 63.693 63.100 -0.247 0.000 0.798 204 P CB 0.309 31.814 31.700 -0.324 0.000 0.796 205 D N -0.827 119.537 120.400 -0.061 0.000 2.347 205 D HA -0.085 4.555 4.640 0.000 0.000 0.215 205 D C 1.383 177.690 176.300 0.011 0.000 0.976 205 D CA 0.988 54.979 54.000 -0.015 0.000 0.884 205 D CB 0.042 40.823 40.800 -0.030 0.000 0.915 205 D HN -0.121 nan 8.370 nan 0.000 0.526 206 K N -0.365 120.047 120.400 0.020 0.000 2.481 206 K HA 0.288 4.608 4.320 0.000 0.000 0.210 206 K C -0.134 176.504 176.600 0.062 0.000 1.161 206 K CA 0.033 56.337 56.287 0.029 0.000 1.023 206 K CB 1.630 34.133 32.500 0.006 0.000 0.971 206 K HN 0.183 nan 8.250 nan 0.000 0.577 207 E N 0.825 121.101 120.200 0.127 0.000 2.343 207 E HA 0.154 4.504 4.350 0.000 0.000 0.270 207 E C -1.499 175.217 176.600 0.193 0.000 0.895 207 E CA -0.665 55.836 56.400 0.168 0.000 0.767 207 E CB 2.039 31.888 29.700 0.249 0.000 1.248 207 E HN -0.129 nan 8.360 nan 0.000 0.440 208 D N 2.615 123.058 120.400 0.073 0.000 2.295 208 D HA 0.111 4.752 4.640 0.000 0.000 0.248 208 D C -1.593 174.604 176.300 -0.171 0.000 1.154 208 D CA -2.222 51.769 54.000 -0.016 0.000 0.857 208 D CB 1.330 42.097 40.800 -0.055 0.000 1.117 208 D HN 0.085 nan 8.370 nan 0.000 0.468 209 P HA -0.137 nan 4.420 nan 0.000 0.218 209 P C 1.601 178.749 177.300 -0.253 0.000 1.149 209 P CA 0.418 63.076 63.100 -0.738 0.000 0.817 209 P CB 0.480 31.843 31.700 -0.561 0.000 0.785 210 V N 0.449 120.275 119.914 -0.148 0.000 2.358 210 V HA -0.198 3.922 4.120 0.000 0.000 0.246 210 V C 2.662 178.681 176.094 -0.125 0.000 1.047 210 V CA 2.292 64.526 62.300 -0.110 0.000 1.035 210 V CB -1.462 30.259 31.823 -0.170 0.000 0.658 210 V HN 0.163 nan 8.190 nan 0.000 0.452 211 S N 0.821 116.443 115.700 -0.130 0.000 2.370 211 S HA -0.219 4.252 4.470 0.000 0.000 0.226 211 S C 2.206 176.792 174.600 -0.023 0.000 1.033 211 S CA 1.775 59.923 58.200 -0.085 0.000 1.011 211 S CB -0.451 62.707 63.200 -0.069 0.000 0.852 211 S HN 0.828 nan 8.310 nan 0.000 0.457 212 S N 1.662 117.363 115.700 0.002 0.000 2.442 212 S HA 0.052 4.522 4.470 0.000 0.000 0.236 212 S C 1.601 176.309 174.600 0.180 0.000 1.007 212 S CA 0.686 58.962 58.200 0.126 0.000 0.965 212 S CB -0.578 62.727 63.200 0.175 0.000 0.773 212 S HN 0.467 nan 8.310 nan 0.000 0.504 213 L N 0.667 121.929 121.223 0.064 0.000 2.492 213 L HA 0.295 4.635 4.340 0.000 0.000 0.223 213 L C 1.996 178.854 176.870 -0.021 0.000 1.132 213 L CA 0.514 55.336 54.840 -0.030 0.000 0.850 213 L CB -0.504 41.480 42.059 -0.126 0.000 0.966 213 L HN 0.642 nan 8.230 nan 0.000 0.454 214 G N 0.334 109.128 108.800 -0.010 0.000 2.184 214 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 214 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 214 G C 0.102 174.983 174.900 -0.033 0.000 0.995 214 G CA -0.511 44.580 45.100 -0.016 0.000 0.651 214 G HN 0.197 nan 8.290 nan 0.000 0.511 215 I N 0.964 121.502 120.570 -0.053 0.000 2.353 215 I HA 0.513 4.683 4.170 0.000 0.000 0.293 215 I C 0.604 176.629 176.117 -0.154 0.000 0.992 215 I CA -0.784 60.470 61.300 -0.076 0.000 1.268 215 I CB 1.361 39.330 38.000 -0.051 0.000 1.387 215 I HN -0.029 nan 8.210 nan 0.000 0.478 216 R N 6.732 127.146 120.500 -0.144 0.000 2.246 216 R HA 0.393 4.733 4.340 0.000 0.000 0.332 216 R C -2.523 173.636 176.300 -0.235 0.000 0.974 216 R CA -1.648 54.341 56.100 -0.185 0.000 0.837 216 R CB 1.018 31.253 30.300 -0.108 0.000 1.145 216 R HN 0.251 nan 8.270 nan 0.000 0.467 217 P HA -0.030 nan 4.420 nan 0.000 0.268 217 P C -0.083 177.155 177.300 -0.102 0.000 1.205 217 P CA -0.144 62.703 63.100 -0.422 0.000 0.771 217 P CB 0.582 31.731 31.700 -0.919 0.000 0.858 218 R N 0.000 120.547 120.500 0.079 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.141 56.100 0.068 0.000 0.921 218 R CB 0.000 30.369 30.300 0.116 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535