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 2pnr_1_G DATA FIRST_RESID 135 DATA SEQUENCE VLLPALSPTM TMGTVQRWEK KVGEKLSEGD LLAEIETDKA TIGFEVQEEG DATA SEQUENCE YLAKILVPEG TRDVPLGTPL CIIVEKEAD 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 176.182 176.094 0.147 0.000 1.182 135 V CA 0.000 62.392 62.300 0.154 0.000 1.235 135 V CB 0.000 31.951 31.823 0.213 0.000 1.184 136 L N 4.107 125.401 121.223 0.118 0.000 2.360 136 L HA 0.627 4.967 4.340 0.000 0.000 0.271 136 L C -0.026 176.861 176.870 0.029 0.000 1.057 136 L CA -0.935 53.947 54.840 0.069 0.000 0.803 136 L CB 1.409 43.495 42.059 0.046 0.000 1.207 136 L HN 0.536 nan 8.230 nan 0.000 0.445 137 L N 4.666 125.864 121.223 -0.041 0.000 2.534 137 L HA 0.285 4.625 4.340 0.000 0.000 0.271 137 L C -2.356 174.431 176.870 -0.139 0.000 1.178 137 L CA -0.640 54.098 54.840 -0.169 0.000 0.907 137 L CB -0.144 41.820 42.059 -0.158 0.000 1.164 137 L HN 0.303 nan 8.230 nan 0.000 0.482 138 P HA 0.390 nan 4.420 nan 0.000 0.287 138 P C -1.617 175.620 177.300 -0.104 0.000 1.296 138 P CA -0.798 62.251 63.100 -0.084 0.000 0.811 138 P CB 0.767 32.474 31.700 0.011 0.000 1.211 139 A N 0.832 123.623 122.820 -0.048 0.000 2.415 139 A HA 0.242 4.562 4.320 0.000 0.000 0.309 139 A C 0.654 178.217 177.584 -0.034 0.000 1.356 139 A CA -0.024 51.987 52.037 -0.045 0.000 0.998 139 A CB -1.078 17.908 19.000 -0.023 0.000 1.145 139 A HN 0.395 nan 8.150 nan 0.000 0.545 140 L N 2.113 123.302 121.223 -0.057 0.000 2.270 140 L HA 0.060 4.400 4.340 0.000 0.000 0.210 140 L C 1.642 178.504 176.870 -0.013 0.000 1.104 140 L CA 1.688 56.510 54.840 -0.029 0.000 0.804 140 L CB -0.731 41.291 42.059 -0.062 0.000 0.937 140 L HN 0.796 nan 8.230 nan 0.000 0.450 141 S N -2.621 113.066 115.700 -0.023 0.000 2.677 141 S HA 0.559 5.029 4.470 0.000 0.000 0.304 141 S C -2.006 172.586 174.600 -0.014 0.000 1.108 141 S CA -1.116 57.075 58.200 -0.015 0.000 0.944 141 S CB 1.641 64.829 63.200 -0.019 0.000 1.127 141 S HN -0.186 nan 8.310 nan 0.000 0.511 142 P HA -0.029 nan 4.420 nan 0.000 0.213 142 P C 1.508 178.800 177.300 -0.012 0.000 1.170 142 P CA 1.998 65.093 63.100 -0.009 0.000 0.893 142 P CB -0.368 31.329 31.700 -0.006 0.000 0.784 143 T N -3.940 110.606 114.554 -0.013 0.000 3.215 143 T HA 0.055 4.405 4.350 0.000 0.000 0.254 143 T C 0.767 175.455 174.700 -0.020 0.000 1.149 143 T CA -0.090 62.001 62.100 -0.015 0.000 1.042 143 T CB -0.997 67.863 68.868 -0.013 0.000 0.966 143 T HN -0.033 nan 8.240 nan 0.000 0.534 144 M N 3.068 122.653 119.600 -0.025 0.000 2.219 144 M HA 0.168 4.648 4.480 0.000 0.000 0.353 144 M C 1.043 177.322 176.300 -0.035 0.000 1.304 144 M CA 0.567 55.846 55.300 -0.034 0.000 1.115 144 M CB 1.042 33.615 32.600 -0.045 0.000 1.664 144 M HN 0.390 nan 8.290 nan 0.000 0.459 145 T N 1.827 116.359 114.554 -0.037 0.000 3.028 145 T HA 0.305 4.655 4.350 0.000 0.000 0.250 145 T C 0.378 175.053 174.700 -0.042 0.000 0.979 145 T CA -0.158 61.921 62.100 -0.034 0.000 1.004 145 T CB 0.249 69.102 68.868 -0.025 0.000 1.120 145 T HN 0.778 nan 8.240 nan 0.000 0.482 146 M N 0.338 119.910 119.600 -0.047 0.000 2.421 146 M HA 0.817 5.297 4.480 0.000 0.000 0.287 146 M C -0.943 175.317 176.300 -0.066 0.000 1.183 146 M CA -0.908 54.359 55.300 -0.053 0.000 0.916 146 M CB 2.190 34.767 32.600 -0.039 0.000 1.701 146 M HN 0.114 nan 8.290 nan 0.000 0.470 147 G N 0.775 109.525 108.800 -0.084 0.000 2.788 147 G HA2 0.787 4.747 3.960 0.000 0.000 0.293 147 G HA3 0.787 4.747 3.960 0.000 0.000 0.293 147 G C -1.522 173.325 174.900 -0.087 0.000 1.305 147 G CA -0.749 44.291 45.100 -0.099 0.000 1.005 147 G HN 0.708 nan 8.290 nan 0.000 0.496 148 T N 0.782 115.281 114.554 -0.092 0.000 2.864 148 T HA 0.294 4.644 4.350 0.000 0.000 0.299 148 T C 0.012 174.650 174.700 -0.104 0.000 1.011 148 T CA -0.258 61.797 62.100 -0.076 0.000 0.975 148 T CB 1.407 70.243 68.868 -0.054 0.000 0.962 148 T HN 0.340 nan 8.240 nan 0.000 0.448 149 V N 4.889 124.736 119.914 -0.113 0.000 2.399 149 V HA -0.024 4.096 4.120 0.000 0.000 0.245 149 V C 1.925 177.942 176.094 -0.128 0.000 1.089 149 V CA 0.473 62.666 62.300 -0.179 0.000 1.196 149 V CB -0.305 31.420 31.823 -0.164 0.000 1.221 149 V HN 0.907 nan 8.190 nan 0.000 0.482 150 Q N 3.914 123.639 119.800 -0.124 0.000 2.050 150 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 150 Q C 1.210 177.178 176.000 -0.054 0.000 0.980 150 Q CA 1.375 57.135 55.803 -0.071 0.000 0.840 150 Q CB 0.328 29.029 28.738 -0.062 0.000 0.898 150 Q HN 0.698 nan 8.270 nan 0.000 0.424 151 R N -0.999 119.439 120.500 -0.103 0.000 2.560 151 R HA 0.156 4.496 4.340 0.000 0.000 0.267 151 R C -2.214 174.048 176.300 -0.064 0.000 1.150 151 R CA -0.497 55.587 56.100 -0.028 0.000 0.997 151 R CB 0.709 31.015 30.300 0.010 0.000 1.250 151 R HN 0.098 nan 8.270 nan 0.000 0.433 152 W N 3.670 124.989 121.300 0.031 0.000 2.311 152 W HA 0.239 4.899 4.660 0.000 0.000 0.310 152 W C 0.641 177.178 176.519 0.029 0.000 1.274 152 W CA -0.111 57.256 57.345 0.037 0.000 1.215 152 W CB 1.123 30.603 29.460 0.033 0.000 1.227 152 W HN 0.398 nan 8.180 nan 0.000 0.523 153 E N 2.893 123.252 120.200 0.265 0.000 2.685 153 E HA 0.122 4.472 4.350 0.000 0.000 0.208 153 E C -0.550 176.143 176.600 0.155 0.000 0.996 153 E CA -0.257 56.240 56.400 0.163 0.000 1.054 153 E CB 0.649 30.401 29.700 0.087 0.000 1.075 153 E HN 0.175 nan 8.360 nan 0.000 0.460 154 K N 0.840 121.373 120.400 0.223 0.000 2.535 154 K HA 0.299 4.619 4.320 0.000 0.000 0.250 154 K C -0.905 175.761 176.600 0.110 0.000 0.948 154 K CA -0.367 56.011 56.287 0.153 0.000 0.796 154 K CB 1.556 34.157 32.500 0.168 0.000 1.216 154 K HN -0.217 nan 8.250 nan 0.000 0.432 155 K N 1.772 122.203 120.400 0.053 0.000 2.201 155 K HA 0.233 4.553 4.320 0.000 0.000 0.278 155 K C -0.393 176.197 176.600 -0.016 0.000 1.027 155 K CA -0.872 55.418 56.287 0.005 0.000 0.909 155 K CB 1.825 34.333 32.500 0.012 0.000 1.062 155 K HN 0.421 nan 8.250 nan 0.000 0.465 156 V N 3.359 123.230 119.914 -0.073 0.000 2.479 156 V HA 0.066 4.186 4.120 0.000 0.000 0.284 156 V C 0.862 176.947 176.094 -0.015 0.000 0.981 156 V CA 2.093 64.351 62.300 -0.070 0.000 1.139 156 V CB -0.903 30.847 31.823 -0.120 0.000 0.947 156 V HN 1.116 nan 8.190 nan 0.000 0.468 157 G N 4.135 112.954 108.800 0.032 0.000 2.624 157 G HA2 -0.132 3.828 3.960 0.000 0.000 0.190 157 G HA3 -0.132 3.828 3.960 0.000 0.000 0.190 157 G C 0.053 175.043 174.900 0.150 0.000 1.008 157 G CA 0.003 45.142 45.100 0.066 0.000 0.731 157 G HN 0.702 nan 8.290 nan 0.000 0.478 158 E N 1.209 121.475 120.200 0.110 0.000 2.354 158 E HA 0.336 4.686 4.350 0.000 0.000 0.269 158 E C 0.123 176.760 176.600 0.062 0.000 1.036 158 E CA -0.280 56.178 56.400 0.098 0.000 0.876 158 E CB 1.347 31.074 29.700 0.046 0.000 1.009 158 E HN 0.309 nan 8.360 nan 0.000 0.416 159 K N 2.938 123.305 120.400 -0.055 0.000 2.326 159 K HA 0.155 4.475 4.320 0.000 0.000 0.275 159 K C -0.768 175.666 176.600 -0.276 0.000 1.018 159 K CA -0.176 55.841 56.287 -0.450 0.000 0.962 159 K CB 0.415 32.657 32.500 -0.431 0.000 0.953 159 K HN 0.397 nan 8.250 nan 0.000 0.475 160 L N 3.406 124.437 121.223 -0.320 0.000 2.318 160 L HA 0.255 4.595 4.340 0.000 0.000 0.277 160 L C -0.346 176.428 176.870 -0.160 0.000 1.008 160 L CA -0.637 54.100 54.840 -0.171 0.000 0.846 160 L CB 1.687 43.679 42.059 -0.112 0.000 1.220 160 L HN 0.576 nan 8.230 nan 0.000 0.423 161 S N 1.603 117.229 115.700 -0.124 0.000 2.562 161 S HA 0.112 4.582 4.470 0.000 0.000 0.275 161 S C 0.069 174.617 174.600 -0.088 0.000 1.281 161 S CA -0.489 57.650 58.200 -0.101 0.000 1.045 161 S CB 1.305 64.456 63.200 -0.081 0.000 0.962 161 S HN 0.567 nan 8.310 nan 0.000 0.503 162 E N 1.165 121.318 120.200 -0.078 0.000 2.614 162 E HA 0.180 4.530 4.350 0.000 0.000 0.245 162 E C 1.085 177.640 176.600 -0.075 0.000 1.039 162 E CA 0.774 57.128 56.400 -0.076 0.000 0.948 162 E CB -0.411 29.254 29.700 -0.059 0.000 0.937 162 E HN 0.919 nan 8.360 nan 0.000 0.498 163 G N 4.483 113.227 108.800 -0.094 0.000 2.436 163 G HA2 -0.217 3.743 3.960 0.000 0.000 0.204 163 G HA3 -0.217 3.743 3.960 0.000 0.000 0.204 163 G C -0.299 174.550 174.900 -0.085 0.000 1.026 163 G CA -0.157 44.892 45.100 -0.085 0.000 0.658 163 G HN 0.637 nan 8.290 nan 0.000 0.499 164 D N 1.408 121.762 120.400 -0.077 0.000 2.571 164 D HA 0.255 4.895 4.640 0.000 0.000 0.231 164 D C 0.856 177.115 176.300 -0.069 0.000 1.133 164 D CA 0.026 53.990 54.000 -0.060 0.000 0.862 164 D CB 0.976 41.744 40.800 -0.053 0.000 1.179 164 D HN 0.497 nan 8.370 nan 0.000 0.474 165 L N 3.059 124.257 121.223 -0.043 0.000 2.534 165 L HA -0.029 4.311 4.340 0.000 0.000 0.271 165 L C 0.634 177.494 176.870 -0.017 0.000 1.178 165 L CA 0.083 54.901 54.840 -0.036 0.000 0.907 165 L CB 0.385 42.438 42.059 -0.010 0.000 1.164 165 L HN 0.412 nan 8.230 nan 0.000 0.482 166 L N 5.542 126.740 121.223 -0.041 0.000 2.269 166 L HA 0.625 4.965 4.340 0.000 0.000 0.200 166 L C 0.660 177.565 176.870 0.058 0.000 1.069 166 L CA 1.314 56.172 54.840 0.030 0.000 0.804 166 L CB -0.126 41.912 42.059 -0.036 0.000 0.987 166 L HN 0.796 nan 8.230 nan 0.000 0.468 167 A N -1.427 121.393 122.820 -0.000 0.000 2.602 167 A HA 0.658 4.978 4.320 0.000 0.000 0.290 167 A C -1.380 176.157 177.584 -0.078 0.000 1.114 167 A CA -0.686 51.266 52.037 -0.141 0.000 0.683 167 A CB 0.790 19.491 19.000 -0.499 0.000 1.281 167 A HN -0.002 nan 8.150 nan 0.000 0.416 168 E N 1.203 121.307 120.200 -0.160 0.000 2.109 168 E HA 0.459 4.809 4.350 0.000 0.000 0.278 168 E C -1.112 175.393 176.600 -0.160 0.000 0.954 168 E CA -0.291 56.043 56.400 -0.110 0.000 0.779 168 E CB 1.248 30.898 29.700 -0.084 0.000 1.093 168 E HN 0.410 nan 8.360 nan 0.000 0.401 169 I N 2.003 122.498 120.570 -0.125 0.000 2.418 169 I HA 0.222 4.392 4.170 0.000 0.000 0.287 169 I C 0.278 176.332 176.117 -0.106 0.000 1.008 169 I CA -0.569 60.638 61.300 -0.156 0.000 1.104 169 I CB 1.536 39.407 38.000 -0.215 0.000 1.264 169 I HN 0.402 nan 8.210 nan 0.000 0.438 170 E N 5.697 125.840 120.200 -0.095 0.000 2.101 170 E HA 0.325 4.675 4.350 0.000 0.000 0.260 170 E C -0.153 176.408 176.600 -0.065 0.000 0.897 170 E CA -0.197 56.163 56.400 -0.067 0.000 0.744 170 E CB 1.304 30.973 29.700 -0.052 0.000 1.140 170 E HN 0.763 nan 8.360 nan 0.000 0.419 171 T N 0.422 114.939 114.554 -0.062 0.000 2.833 171 T HA 0.102 4.452 4.350 0.000 0.000 0.292 171 T C 0.981 175.657 174.700 -0.040 0.000 1.031 171 T CA -0.240 61.826 62.100 -0.056 0.000 0.937 171 T CB 0.717 69.550 68.868 -0.058 0.000 1.256 171 T HN 0.453 nan 8.240 nan 0.000 0.551 172 D N -0.878 119.502 120.400 -0.034 0.000 2.339 172 D HA 0.078 4.718 4.640 0.000 0.000 0.217 172 D C 1.047 177.333 176.300 -0.022 0.000 1.050 172 D CA -0.057 53.927 54.000 -0.026 0.000 0.856 172 D CB 0.169 40.955 40.800 -0.023 0.000 0.922 172 D HN 0.283 nan 8.370 nan 0.000 0.518 173 K N 0.288 120.674 120.400 -0.024 0.000 2.367 173 K HA 0.431 4.751 4.320 0.000 0.000 0.198 173 K C 0.715 177.304 176.600 -0.019 0.000 1.132 173 K CA 0.428 56.704 56.287 -0.020 0.000 0.941 173 K CB 1.441 33.929 32.500 -0.020 0.000 1.052 173 K HN 0.208 nan 8.250 nan 0.000 0.507 174 A N 0.273 123.079 122.820 -0.023 0.000 2.612 174 A HA 0.533 4.853 4.320 0.000 0.000 0.293 174 A C -1.184 176.384 177.584 -0.027 0.000 1.075 174 A CA -0.516 51.508 52.037 -0.021 0.000 0.680 174 A CB 1.073 20.063 19.000 -0.017 0.000 1.279 174 A HN -0.056 nan 8.150 nan 0.000 0.411 175 T N 1.795 116.335 114.554 -0.023 0.000 2.728 175 T HA 0.559 4.909 4.350 0.000 0.000 0.296 175 T C -0.126 174.561 174.700 -0.022 0.000 0.940 175 T CA 0.469 62.553 62.100 -0.027 0.000 1.013 175 T CB -0.453 68.402 68.868 -0.022 0.000 0.912 175 T HN 0.388 nan 8.240 nan 0.000 0.484 176 I N 1.582 122.136 120.570 -0.027 0.000 2.797 176 I HA 0.597 4.767 4.170 0.000 0.000 0.307 176 I C 0.798 176.919 176.117 0.007 0.000 1.033 176 I CA -1.142 60.154 61.300 -0.007 0.000 1.071 176 I CB 1.971 39.967 38.000 -0.007 0.000 1.255 176 I HN 0.645 nan 8.210 nan 0.000 0.445 177 G N 3.422 112.242 108.800 0.032 0.000 2.655 177 G HA2 0.386 4.346 3.960 0.000 0.000 0.334 177 G HA3 0.386 4.346 3.960 0.000 0.000 0.334 177 G C -0.965 173.995 174.900 0.102 0.000 1.099 177 G CA -0.265 44.861 45.100 0.043 0.000 1.075 177 G HN 0.303 nan 8.290 nan 0.000 0.463 178 F N 2.598 122.500 119.950 -0.080 0.000 2.494 178 F HA 0.289 4.816 4.527 -0.000 0.000 0.369 178 F C 0.614 176.381 175.800 -0.055 0.000 1.098 178 F CA -0.980 56.974 58.000 -0.076 0.000 1.154 178 F CB 0.532 39.463 39.000 -0.116 0.000 1.103 178 F HN 0.434 nan 8.300 nan 0.000 0.549 179 E N 4.208 124.191 120.200 -0.362 0.000 2.242 179 E HA 0.331 4.681 4.350 0.000 0.000 0.275 179 E C -0.535 175.747 176.600 -0.529 0.000 1.002 179 E CA -1.162 55.031 56.400 -0.346 0.000 0.841 179 E CB 1.874 31.468 29.700 -0.178 0.000 1.109 179 E HN 0.324 nan 8.360 nan 0.000 0.394 180 V N 3.077 122.793 119.914 -0.331 0.000 2.843 180 V HA -0.176 3.944 4.120 0.000 0.000 0.305 180 V C 0.970 176.921 176.094 -0.238 0.000 1.120 180 V CA 0.912 63.052 62.300 -0.265 0.000 1.254 180 V CB 0.650 32.385 31.823 -0.146 0.000 0.901 180 V HN 0.784 nan 8.190 nan 0.000 0.503 181 Q N 1.752 121.437 119.800 -0.192 0.000 2.581 181 Q HA 0.217 4.557 4.340 0.000 0.000 0.222 181 Q C 0.458 176.417 176.000 -0.069 0.000 0.904 181 Q CA 0.486 56.217 55.803 -0.120 0.000 0.923 181 Q CB 0.330 29.016 28.738 -0.086 0.000 1.117 181 Q HN 0.831 nan 8.270 nan 0.000 0.618 182 E N 0.886 121.056 120.200 -0.051 0.000 2.250 182 E HA 0.260 4.610 4.350 0.000 0.000 0.265 182 E C -0.722 175.849 176.600 -0.048 0.000 1.033 182 E CA -0.348 56.032 56.400 -0.034 0.000 0.888 182 E CB 1.114 30.808 29.700 -0.010 0.000 1.151 182 E HN 0.002 nan 8.360 nan 0.000 0.412 183 E N -0.257 119.916 120.200 -0.045 0.000 2.369 183 E HA 0.572 4.922 4.350 0.000 0.000 0.255 183 E C 0.093 176.648 176.600 -0.074 0.000 1.172 183 E CA 0.480 56.836 56.400 -0.072 0.000 0.932 183 E CB 0.632 30.297 29.700 -0.059 0.000 1.040 183 E HN 0.548 nan 8.360 nan 0.000 0.454 184 G N -0.008 108.698 108.800 -0.157 0.000 2.339 184 G HA2 0.108 4.068 3.960 0.000 0.000 0.275 184 G HA3 0.108 4.068 3.960 0.000 0.000 0.275 184 G C -1.913 172.780 174.900 -0.344 0.000 1.323 184 G CA -0.743 44.285 45.100 -0.120 0.000 0.927 184 G HN 0.375 nan 8.290 nan 0.000 0.486 185 Y N -0.662 119.640 120.300 0.003 0.000 2.457 185 Y HA 0.587 5.137 4.550 0.000 0.000 0.343 185 Y C 0.383 176.282 175.900 -0.002 0.000 0.994 185 Y CA -0.724 57.376 58.100 -0.001 0.000 1.031 185 Y CB 2.396 40.853 38.460 -0.005 0.000 1.246 185 Y HN 0.525 nan 8.280 nan 0.000 0.449 186 L N 3.753 125.053 121.223 0.127 0.000 2.536 186 L HA 0.171 4.511 4.340 0.000 0.000 0.282 186 L C 0.977 177.870 176.870 0.037 0.000 1.147 186 L CA 0.114 54.988 54.840 0.056 0.000 0.936 186 L CB 0.411 42.476 42.059 0.011 0.000 1.279 186 L HN 1.059 nan 8.230 nan 0.000 0.461 187 A N 5.943 128.782 122.820 0.033 0.000 1.855 187 A HA -0.094 4.226 4.320 0.000 0.000 0.215 187 A C 0.870 178.432 177.584 -0.036 0.000 1.191 187 A CA 1.521 53.562 52.037 0.007 0.000 0.613 187 A CB 0.091 19.099 19.000 0.014 0.000 0.829 187 A HN 0.762 nan 8.150 nan 0.000 0.442 188 K N -1.771 118.591 120.400 -0.063 0.000 2.639 188 K HA 0.528 4.848 4.320 0.000 0.000 0.279 188 K C -2.003 174.499 176.600 -0.164 0.000 0.976 188 K CA -0.746 55.474 56.287 -0.112 0.000 0.861 188 K CB 0.496 32.951 32.500 -0.074 0.000 1.436 188 K HN 0.132 nan 8.250 nan 0.000 0.400 189 I N 3.182 123.596 120.570 -0.261 0.000 2.437 189 I HA 0.185 4.355 4.170 0.000 0.000 0.298 189 I C 0.300 176.335 176.117 -0.137 0.000 0.984 189 I CA -0.888 60.206 61.300 -0.344 0.000 1.214 189 I CB 1.374 38.918 38.000 -0.759 0.000 1.365 189 I HN 0.563 nan 8.210 nan 0.000 0.469 190 L N 6.002 127.216 121.223 -0.015 0.000 2.425 190 L HA 0.223 4.563 4.340 0.000 0.000 0.215 190 L C 0.407 177.328 176.870 0.085 0.000 1.065 190 L CA 0.733 55.596 54.840 0.038 0.000 0.842 190 L CB -0.105 41.991 42.059 0.062 0.000 1.033 190 L HN 0.266 nan 8.230 nan 0.000 0.474 191 V N 1.652 121.677 119.914 0.185 0.000 2.313 191 V HA 0.357 4.477 4.120 0.000 0.000 0.278 191 V C -2.126 174.159 176.094 0.319 0.000 1.017 191 V CA -1.720 60.710 62.300 0.215 0.000 0.823 191 V CB 0.964 32.917 31.823 0.217 0.000 1.010 191 V HN 0.050 nan 8.190 nan 0.000 0.443 192 P HA 0.002 nan 4.420 nan 0.000 0.267 192 P C 0.120 177.588 177.300 0.281 0.000 1.201 192 P CA -0.048 63.166 63.100 0.191 0.000 0.775 192 P CB 0.549 32.307 31.700 0.096 0.000 0.854 193 E N 1.120 121.511 120.200 0.318 0.000 2.383 193 E HA 0.185 4.535 4.350 0.000 0.000 0.257 193 E C 0.996 177.676 176.600 0.134 0.000 1.079 193 E CA 0.929 57.498 56.400 0.282 0.000 0.934 193 E CB -0.639 29.226 29.700 0.274 0.000 0.978 193 E HN 0.755 nan 8.360 nan 0.000 0.462 194 G N 3.170 112.019 108.800 0.081 0.000 2.229 194 G HA2 -0.208 3.752 3.960 0.000 0.000 0.189 194 G HA3 -0.208 3.752 3.960 0.000 0.000 0.189 194 G C 0.294 175.214 174.900 0.033 0.000 1.000 194 G CA -0.090 45.037 45.100 0.045 0.000 0.663 194 G HN 0.539 nan 8.290 nan 0.000 0.493 195 T N 2.795 117.377 114.554 0.046 0.000 2.817 195 T HA 0.462 4.812 4.350 0.000 0.000 0.295 195 T C 0.890 175.593 174.700 0.005 0.000 0.958 195 T CA 0.292 62.411 62.100 0.033 0.000 1.157 195 T CB 0.987 69.887 68.868 0.053 0.000 0.898 195 T HN 0.449 nan 8.240 nan 0.000 0.536 196 R N 1.823 122.323 120.500 0.001 0.000 2.549 196 R HA 0.266 4.606 4.340 0.000 0.000 0.259 196 R C 0.473 176.764 176.300 -0.015 0.000 1.095 196 R CA -0.920 55.173 56.100 -0.012 0.000 1.148 196 R CB 0.403 30.698 30.300 -0.009 0.000 1.181 196 R HN 0.603 nan 8.270 nan 0.000 0.571 197 D N -0.447 119.940 120.400 -0.022 0.000 2.997 197 D HA -0.148 4.492 4.640 0.000 0.000 0.226 197 D C -0.502 175.783 176.300 -0.025 0.000 1.189 197 D CA 0.819 54.806 54.000 -0.023 0.000 0.834 197 D CB -1.060 39.731 40.800 -0.015 0.000 1.105 197 D HN 0.129 nan 8.370 nan 0.000 0.415 198 V N 1.262 121.158 119.914 -0.031 0.000 2.441 198 V HA 0.007 4.127 4.120 0.000 0.000 0.279 198 V C -1.589 174.481 176.094 -0.041 0.000 0.990 198 V CA -0.278 62.003 62.300 -0.031 0.000 1.116 198 V CB 0.092 31.893 31.823 -0.038 0.000 0.977 198 V HN -0.013 nan 8.190 nan 0.000 0.470 199 P HA 0.183 nan 4.420 nan 0.000 0.272 199 P C 0.281 177.558 177.300 -0.038 0.000 1.230 199 P CA -0.508 62.573 63.100 -0.032 0.000 0.788 199 P CB 0.566 32.254 31.700 -0.020 0.000 0.949 200 L N 0.810 122.008 121.223 -0.041 0.000 2.489 200 L HA 0.001 4.341 4.340 0.000 0.000 0.285 200 L C 1.950 178.803 176.870 -0.028 0.000 1.259 200 L CA 1.178 55.991 54.840 -0.044 0.000 0.828 200 L CB -0.969 41.068 42.059 -0.036 0.000 1.094 200 L HN 0.803 nan 8.230 nan 0.000 0.524 201 G N 0.844 109.629 108.800 -0.026 0.000 2.228 201 G HA2 -0.317 3.643 3.960 0.000 0.000 0.270 201 G HA3 -0.317 3.643 3.960 0.000 0.000 0.270 201 G C 0.520 175.423 174.900 0.004 0.000 0.976 201 G CA 0.630 45.726 45.100 -0.005 0.000 0.636 201 G HN 0.605 nan 8.290 nan 0.000 0.542 202 T N 3.361 117.912 114.554 -0.004 0.000 2.908 202 T HA 0.383 4.733 4.350 0.000 0.000 0.301 202 T C -2.030 172.689 174.700 0.032 0.000 1.019 202 T CA 0.106 62.213 62.100 0.011 0.000 1.152 202 T CB 1.046 69.916 68.868 0.003 0.000 0.966 202 T HN 0.130 nan 8.240 nan 0.000 0.540 203 P HA 0.159 nan 4.420 nan 0.000 0.265 203 P C 0.448 177.811 177.300 0.105 0.000 1.222 203 P CA 0.039 63.181 63.100 0.070 0.000 0.767 203 P CB 0.394 32.128 31.700 0.057 0.000 0.801 204 L N 3.195 124.508 121.223 0.150 0.000 2.084 204 L HA 0.070 4.410 4.340 0.000 0.000 0.202 204 L C 1.125 178.187 176.870 0.321 0.000 1.074 204 L CA 1.188 56.182 54.840 0.256 0.000 0.757 204 L CB -0.130 42.100 42.059 0.286 0.000 0.918 204 L HN 0.515 nan 8.230 nan 0.000 0.444 205 C N -2.341 117.112 119.300 0.256 0.000 3.295 205 C HA 0.604 5.064 4.460 0.000 0.000 0.341 205 C C -1.098 173.956 174.990 0.106 0.000 1.418 205 C CA -1.593 57.510 59.018 0.141 0.000 1.240 205 C CB 0.664 28.466 27.740 0.103 0.000 1.562 205 C HN 0.105 nan 8.230 nan 0.000 0.457 206 I N 1.365 121.966 120.570 0.050 0.000 2.433 206 I HA 0.705 4.875 4.170 0.000 0.000 0.292 206 I C -0.072 176.075 176.117 0.050 0.000 1.001 206 I CA -0.647 60.684 61.300 0.051 0.000 1.119 206 I CB 1.137 39.157 38.000 0.032 0.000 1.289 206 I HN 0.646 nan 8.210 nan 0.000 0.438 207 I N 5.005 125.613 120.570 0.062 0.000 2.793 207 I HA 0.713 4.883 4.170 0.000 0.000 0.313 207 I C -0.459 175.701 176.117 0.072 0.000 0.998 207 I CA -1.230 60.112 61.300 0.069 0.000 1.140 207 I CB 2.045 40.082 38.000 0.062 0.000 1.327 207 I HN 0.398 nan 8.210 nan 0.000 0.491 208 V N 3.179 123.155 119.914 0.104 0.000 2.808 208 V HA 0.203 4.323 4.120 0.000 0.000 0.308 208 V C 0.537 176.722 176.094 0.152 0.000 1.099 208 V CA -0.304 62.055 62.300 0.099 0.000 0.920 208 V CB 1.784 33.650 31.823 0.071 0.000 1.014 208 V HN 0.956 nan 8.190 nan 0.000 0.425 209 E N 4.063 124.328 120.200 0.107 0.000 1.987 209 E HA -0.195 4.155 4.350 0.000 0.000 0.214 209 E C 0.572 177.282 176.600 0.183 0.000 1.012 209 E CA 1.477 57.948 56.400 0.118 0.000 0.881 209 E CB 0.028 29.768 29.700 0.067 0.000 0.806 209 E HN 0.674 nan 8.360 nan 0.000 0.516 210 K N 0.303 120.756 120.400 0.088 0.000 2.219 210 K HA -0.050 4.270 4.320 0.000 0.000 0.258 210 K C 0.494 177.016 176.600 -0.129 0.000 1.008 210 K CA 0.641 56.940 56.287 0.021 0.000 0.928 210 K CB 0.676 33.166 32.500 -0.015 0.000 0.983 210 K HN 0.270 nan 8.250 nan 0.000 0.484 211 E N 1.462 121.408 120.200 -0.422 0.000 2.394 211 E HA 0.146 4.496 4.350 0.000 0.000 0.191 211 E C -0.138 176.240 176.600 -0.370 0.000 1.044 211 E CA -0.144 55.801 56.400 -0.759 0.000 0.939 211 E CB 0.513 29.232 29.700 -1.635 0.000 1.089 211 E HN 0.425 nan 8.360 nan 0.000 0.456 212 A N 1.296 123.991 122.820 -0.207 0.000 2.577 212 A HA 0.174 4.494 4.320 0.000 0.000 0.280 212 A C -0.525 177.003 177.584 -0.093 0.000 1.331 212 A CA -0.407 51.552 52.037 -0.130 0.000 0.935 212 A CB 0.005 18.951 19.000 -0.090 0.000 1.082 212 A HN 0.284 nan 8.150 nan 0.000 0.525 213 D N 0.000 120.340 120.400 -0.100 0.000 6.856 213 D HA 0.000 4.640 4.640 0.000 0.000 0.175 213 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 213 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683