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 2gsk_1_B DATA FIRST_RESID 153 DATA SEQUENCE PRALSRNQPQ YPARAQALRI EGQVKVKFDV TPDGRVDNVQ ILSAKPANMF DATA SEQUENCE EREVKNAMRR WRYEPGKPGS GIVVNILFKI N 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.446 177.300 0.244 0.000 1.155 153 P CA 0.000 63.196 63.100 0.159 0.000 0.800 153 P CB 0.000 31.754 31.700 0.091 0.000 0.726 154 R N 0.461 121.122 120.500 0.268 0.000 2.621 154 R HA 0.935 5.274 4.340 -0.001 0.000 0.292 154 R C -0.172 176.079 176.300 -0.082 0.000 0.969 154 R CA -0.157 56.016 56.100 0.121 0.000 0.887 154 R CB 1.551 31.870 30.300 0.032 0.000 1.180 154 R HN 0.842 nan 8.270 nan 0.000 0.450 155 A N 0.669 123.214 122.820 -0.458 0.000 2.401 155 A HA 0.654 4.973 4.320 -0.001 0.000 0.259 155 A C 1.353 178.645 177.584 -0.488 0.000 1.103 155 A CA 0.443 51.883 52.037 -0.996 0.000 0.789 155 A CB 0.346 18.825 19.000 -0.868 0.000 1.035 155 A HN 2.080 nan 8.150 nan 0.000 0.491 156 L N 1.486 122.457 121.223 -0.419 0.000 2.526 156 L HA 0.638 4.977 4.340 -0.001 0.000 0.210 156 L C 1.120 177.869 176.870 -0.201 0.000 1.048 156 L CA 1.498 56.210 54.840 -0.212 0.000 0.852 156 L CB -1.086 40.909 42.059 -0.107 0.000 1.128 156 L HN 1.043 nan 8.230 nan 0.000 0.482 157 S N -0.787 114.777 115.700 -0.228 0.000 2.572 157 S HA 0.690 5.159 4.470 -0.001 0.000 0.274 157 S C -0.910 173.493 174.600 -0.328 0.000 1.150 157 S CA -0.469 57.605 58.200 -0.209 0.000 0.944 157 S CB 1.294 64.437 63.200 -0.095 0.000 1.071 157 S HN 0.496 nan 8.310 nan 0.000 0.479 158 R N 3.099 123.310 120.500 -0.483 0.000 2.629 158 R HA 0.352 4.691 4.340 -0.001 0.000 0.277 158 R C -0.749 175.240 176.300 -0.519 0.000 1.637 158 R CA -0.682 54.813 56.100 -1.008 0.000 1.663 158 R CB 0.342 29.769 30.300 -1.455 0.000 1.228 158 R HN 0.579 nan 8.270 nan 0.000 0.632 159 N N 1.820 120.466 118.700 -0.090 0.000 2.073 159 N HA -0.186 4.553 4.740 -0.001 0.000 0.276 159 N C -0.073 175.585 175.510 0.247 0.000 1.253 159 N CA 0.754 53.879 53.050 0.125 0.000 0.815 159 N CB 0.426 39.046 38.487 0.222 0.000 1.051 159 N HN 0.374 nan 8.380 nan 0.000 0.477 160 Q N 2.457 122.337 119.800 0.134 0.000 2.267 160 Q HA 0.353 4.692 4.340 -0.001 0.000 0.255 160 Q C -2.266 173.834 176.000 0.166 0.000 0.923 160 Q CA -1.407 54.470 55.803 0.124 0.000 0.925 160 Q CB 0.722 29.489 28.738 0.048 0.000 1.195 160 Q HN 0.356 nan 8.270 nan 0.000 0.417 161 P HA -0.004 nan 4.420 nan 0.000 0.269 161 P C -0.970 176.474 177.300 0.239 0.000 1.209 161 P CA -0.175 63.053 63.100 0.213 0.000 0.776 161 P CB 0.606 32.477 31.700 0.285 0.000 0.876 162 Q N 1.063 121.004 119.800 0.234 0.000 2.394 162 Q HA 0.122 4.461 4.340 -0.001 0.000 0.248 162 Q C -0.598 175.619 176.000 0.362 0.000 0.992 162 Q CA 0.026 55.979 55.803 0.249 0.000 0.888 162 Q CB 0.348 29.187 28.738 0.168 0.000 1.257 162 Q HN 0.478 nan 8.270 nan 0.000 0.462 163 Y N 2.663 123.129 120.300 0.277 0.000 2.393 163 Y HA 0.146 4.694 4.550 -0.003 0.000 0.338 163 Y C -1.764 174.224 175.900 0.147 0.000 1.029 163 Y CA -1.854 56.442 58.100 0.326 0.000 1.239 163 Y CB 0.757 39.385 38.460 0.280 0.000 1.170 163 Y HN 0.385 nan 8.280 nan 0.000 0.515 164 P HA -0.014 nan 4.420 nan 0.000 0.264 164 P C -0.003 177.343 177.300 0.077 0.000 1.193 164 P CA 0.411 63.487 63.100 -0.040 0.000 0.763 164 P CB 1.052 32.540 31.700 -0.353 0.000 0.810 165 A N 4.509 127.358 122.820 0.048 0.000 1.917 165 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 165 A C 2.261 179.857 177.584 0.021 0.000 1.182 165 A CA 1.872 53.938 52.037 0.048 0.000 0.633 165 A CB -0.887 18.126 19.000 0.022 0.000 0.819 165 A HN 0.583 nan 8.150 nan 0.000 0.448 166 R N -0.558 119.922 120.500 -0.032 0.000 2.092 166 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 166 R C 2.267 178.545 176.300 -0.037 0.000 1.119 166 R CA 1.378 57.449 56.100 -0.049 0.000 0.970 166 R CB -0.390 29.852 30.300 -0.096 0.000 0.864 166 R HN 0.434 nan 8.270 nan 0.000 0.440 167 A N 0.621 123.403 122.820 -0.064 0.000 1.873 167 A HA -0.215 4.104 4.320 -0.001 0.000 0.215 167 A C 2.084 179.799 177.584 0.219 0.000 1.186 167 A CA 1.445 53.490 52.037 0.013 0.000 0.616 167 A CB -0.590 18.285 19.000 -0.208 0.000 0.823 167 A HN 0.537 nan 8.150 nan 0.000 0.442 168 Q N -0.636 119.324 119.800 0.266 0.000 2.084 168 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 168 Q C 2.156 178.182 176.000 0.045 0.000 0.978 168 Q CA 1.533 57.401 55.803 0.108 0.000 0.844 168 Q CB -0.342 28.416 28.738 0.033 0.000 0.898 168 Q HN 0.610 nan 8.270 nan 0.000 0.426 169 A N 0.279 123.123 122.820 0.041 0.000 1.972 169 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 169 A C 1.741 179.337 177.584 0.020 0.000 1.169 169 A CA 1.054 53.102 52.037 0.019 0.000 0.635 169 A CB -0.358 18.648 19.000 0.010 0.000 0.810 169 A HN 0.442 nan 8.150 nan 0.000 0.446 170 L N -1.646 119.594 121.223 0.028 0.000 2.628 170 L HA 0.171 4.510 4.340 -0.001 0.000 0.229 170 L C 0.325 177.224 176.870 0.048 0.000 1.137 170 L CA -0.293 54.563 54.840 0.027 0.000 0.909 170 L CB 0.061 42.129 42.059 0.015 0.000 1.137 170 L HN 0.270 nan 8.230 nan 0.000 0.470 171 R N 0.561 121.099 120.500 0.063 0.000 3.423 171 R HA -0.135 4.205 4.340 -0.001 0.000 0.271 171 R C -0.451 175.923 176.300 0.123 0.000 1.093 171 R CA 0.589 56.733 56.100 0.075 0.000 0.730 171 R CB -2.363 27.964 30.300 0.044 0.000 1.190 171 R HN 0.330 nan 8.270 nan 0.000 0.437 172 I N 1.095 121.775 120.570 0.184 0.000 2.336 172 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 172 I C 0.922 177.281 176.117 0.403 0.000 0.991 172 I CA -0.263 61.172 61.300 0.226 0.000 1.227 172 I CB 1.391 39.483 38.000 0.154 0.000 1.366 172 I HN 0.032 nan 8.210 nan 0.000 0.466 173 E N 3.485 123.873 120.200 0.313 0.000 2.232 173 E HA 0.804 5.154 4.350 -0.001 0.000 0.265 173 E C 0.034 176.736 176.600 0.170 0.000 1.001 173 E CA -0.673 55.901 56.400 0.290 0.000 0.870 173 E CB 2.166 31.978 29.700 0.188 0.000 1.175 173 E HN 0.782 nan 8.360 nan 0.000 0.407 174 G N 0.126 108.878 108.800 -0.080 0.000 2.393 174 G HA2 0.343 4.302 3.960 -0.001 0.000 0.264 174 G HA3 0.343 4.302 3.960 -0.001 0.000 0.264 174 G C -1.846 172.931 174.900 -0.204 0.000 1.221 174 G CA -0.600 44.421 45.100 -0.132 0.000 0.912 174 G HN 0.523 nan 8.290 nan 0.000 0.483 175 Q N -1.792 117.915 119.800 -0.155 0.000 2.578 175 Q HA 0.691 5.030 4.340 -0.001 0.000 0.284 175 Q C -1.956 174.067 176.000 0.038 0.000 0.960 175 Q CA -1.067 54.730 55.803 -0.010 0.000 0.809 175 Q CB 2.349 31.093 28.738 0.010 0.000 1.462 175 Q HN 0.841 nan 8.270 nan 0.000 0.392 176 V N 0.862 120.847 119.914 0.119 0.000 2.623 176 V HA 0.554 4.673 4.120 -0.001 0.000 0.304 176 V C -0.939 175.223 176.094 0.113 0.000 1.054 176 V CA -0.698 61.677 62.300 0.126 0.000 0.882 176 V CB 1.788 33.725 31.823 0.189 0.000 1.002 176 V HN 0.751 nan 8.190 nan 0.000 0.424 177 K N 3.090 123.545 120.400 0.092 0.000 2.206 177 K HA 0.822 5.141 4.320 -0.001 0.000 0.264 177 K C -1.543 175.121 176.600 0.106 0.000 0.967 177 K CA -0.419 55.925 56.287 0.096 0.000 0.844 177 K CB 2.037 34.579 32.500 0.070 0.000 1.099 177 K HN 0.499 nan 8.250 nan 0.000 0.441 178 V N 3.517 123.521 119.914 0.150 0.000 2.769 178 V HA 0.465 4.584 4.120 -0.001 0.000 0.312 178 V C -0.976 175.249 176.094 0.218 0.000 1.061 178 V CA -0.806 61.605 62.300 0.185 0.000 0.931 178 V CB 2.106 34.058 31.823 0.216 0.000 1.010 178 V HN 0.815 nan 8.190 nan 0.000 0.433 179 K N 3.833 124.353 120.400 0.199 0.000 2.464 179 K HA 0.798 5.117 4.320 -0.001 0.000 0.253 179 K C -1.496 175.212 176.600 0.181 0.000 0.933 179 K CA -0.431 55.903 56.287 0.077 0.000 0.801 179 K CB 1.916 34.419 32.500 0.005 0.000 1.271 179 K HN 0.557 nan 8.250 nan 0.000 0.430 180 F N -0.859 119.084 119.950 -0.012 0.000 3.052 180 F HA 0.577 5.103 4.527 -0.002 0.000 0.323 180 F C -1.614 174.154 175.800 -0.054 0.000 1.178 180 F CA -1.145 56.834 58.000 -0.035 0.000 0.892 180 F CB 0.855 39.832 39.000 -0.039 0.000 1.416 180 F HN 0.303 nan 8.300 nan 0.000 0.488 181 D N 0.109 120.605 120.400 0.160 0.000 2.423 181 D HA 0.647 5.286 4.640 -0.001 0.000 0.235 181 D C -0.849 175.511 176.300 0.100 0.000 1.011 181 D CA -0.222 53.792 54.000 0.024 0.000 0.963 181 D CB 2.116 42.924 40.800 0.013 0.000 1.349 181 D HN 0.958 nan 8.370 nan 0.000 0.508 182 V N -0.218 119.689 119.914 -0.012 0.000 2.349 182 V HA 0.679 4.799 4.120 -0.001 0.000 0.284 182 V C 0.801 176.895 176.094 -0.000 0.000 1.014 182 V CA -0.490 61.788 62.300 -0.036 0.000 0.826 182 V CB 0.713 nan 31.823 nan 0.000 1.009 182 V HN 0.698 nan 8.190 nan 0.000 0.431 183 T N 4.097 118.667 114.554 0.027 0.000 2.766 183 T HA 0.576 4.926 4.350 -0.001 0.000 0.295 183 T C -0.046 174.675 174.700 0.035 0.000 1.024 183 T CA -0.334 61.784 62.100 0.029 0.000 1.018 183 T CB -0.085 68.804 68.868 0.035 0.000 1.002 183 T HN 0.762 nan 8.240 nan 0.000 0.532 184 P HA 0.043 nan 4.420 nan 0.000 0.216 184 P C 1.129 178.456 177.300 0.043 0.000 1.150 184 P CA 2.184 65.303 63.100 0.033 0.000 0.843 184 P CB -0.838 nan 31.700 nan 0.000 0.787 185 D N -2.921 117.507 120.400 0.046 0.000 2.328 185 D HA 0.373 5.012 4.640 -0.001 0.000 0.226 185 D C 1.246 177.589 176.300 0.073 0.000 1.066 185 D CA 1.042 55.073 54.000 0.051 0.000 0.861 185 D CB -0.807 nan 40.800 nan 0.000 0.912 185 D HN 0.667 nan 8.370 nan 0.000 0.521 186 G N -1.648 107.209 108.800 0.095 0.000 2.132 186 G HA2 0.219 4.178 3.960 -0.001 0.000 0.228 186 G HA3 0.219 4.178 3.960 -0.001 0.000 0.228 186 G C 0.585 175.583 174.900 0.163 0.000 1.000 186 G CA 0.782 45.973 45.100 0.152 0.000 0.693 186 G HN 1.293 nan 8.290 nan 0.000 0.515 187 R N -0.587 119.979 120.500 0.110 0.000 2.459 187 R HA 0.844 5.183 4.340 -0.001 0.000 0.281 187 R C 0.292 176.645 176.300 0.088 0.000 1.050 187 R CA 0.250 56.408 56.100 0.097 0.000 1.055 187 R CB 1.194 31.530 30.300 0.061 0.000 1.045 187 R HN 0.955 nan 8.270 nan 0.000 0.495 188 V N 2.366 122.329 119.914 0.081 0.000 2.539 188 V HA 0.509 4.628 4.120 -0.001 0.000 0.292 188 V C -0.576 175.526 176.094 0.013 0.000 1.045 188 V CA -0.348 61.974 62.300 0.038 0.000 0.945 188 V CB 1.646 33.425 31.823 -0.073 0.000 0.993 188 V HN 1.028 nan 8.190 nan 0.000 0.464 189 D N 2.984 123.426 120.400 0.069 0.000 2.655 189 D HA 0.244 4.884 4.640 -0.001 0.000 0.229 189 D C -0.210 176.139 176.300 0.082 0.000 1.229 189 D CA -0.540 53.493 54.000 0.054 0.000 0.807 189 D CB 1.426 42.257 40.800 0.053 0.000 1.514 189 D HN 0.475 nan 8.370 nan 0.000 0.444 190 N N 1.461 120.187 118.700 0.043 0.000 2.714 190 N HA -0.167 4.573 4.740 -0.001 0.000 0.253 190 N C -1.321 174.233 175.510 0.075 0.000 1.024 190 N CA 0.512 53.589 53.050 0.044 0.000 0.726 190 N CB -1.088 37.422 38.487 0.037 0.000 0.908 190 N HN 0.171 nan 8.380 nan 0.000 0.542 191 V N 1.668 121.613 119.914 0.051 0.000 2.521 191 V HA 0.142 4.261 4.120 -0.001 0.000 0.286 191 V C 0.859 176.978 176.094 0.040 0.000 1.034 191 V CA 0.250 62.585 62.300 0.058 0.000 1.045 191 V CB 1.056 32.842 31.823 -0.062 0.000 0.974 191 V HN 0.428 nan 8.190 nan 0.000 0.480 192 Q N 4.862 124.703 119.800 0.069 0.000 2.413 192 Q HA 0.726 5.065 4.340 -0.001 0.000 0.276 192 Q C -1.180 174.851 176.000 0.052 0.000 1.099 192 Q CA -0.967 54.861 55.803 0.042 0.000 0.814 192 Q CB 2.725 31.483 28.738 0.034 0.000 1.379 192 Q HN 0.554 nan 8.270 nan 0.000 0.436 193 I N 2.674 123.265 120.570 0.034 0.000 2.321 193 I HA 0.112 4.282 4.170 -0.001 0.000 0.291 193 I C 0.642 176.782 176.117 0.038 0.000 0.998 193 I CA -0.401 60.924 61.300 0.041 0.000 1.227 193 I CB 1.112 39.130 38.000 0.030 0.000 1.368 193 I HN 0.667 nan 8.210 nan 0.000 0.466 194 L N 4.721 125.972 121.223 0.046 0.000 2.202 194 L HA 0.111 4.450 4.340 -0.001 0.000 0.205 194 L C 0.545 177.435 176.870 0.034 0.000 1.083 194 L CA 0.578 55.440 54.840 0.037 0.000 0.790 194 L CB -0.089 41.992 42.059 0.038 0.000 0.942 194 L HN 0.691 nan 8.230 nan 0.000 0.452 195 S N -1.237 114.488 115.700 0.042 0.000 2.547 195 S HA 0.806 5.275 4.470 -0.001 0.000 0.270 195 S C -0.926 173.704 174.600 0.050 0.000 1.150 195 S CA -0.531 57.693 58.200 0.040 0.000 0.850 195 S CB 2.607 65.829 63.200 0.036 0.000 1.118 195 S HN 0.105 nan 8.310 nan 0.000 0.461 196 A N 1.238 124.088 122.820 0.049 0.000 2.540 196 A HA 0.825 5.144 4.320 -0.001 0.000 0.297 196 A C -1.185 176.439 177.584 0.067 0.000 1.056 196 A CA -0.746 51.330 52.037 0.065 0.000 0.700 196 A CB 1.709 20.752 19.000 0.071 0.000 1.280 196 A HN 0.972 nan 8.150 nan 0.000 0.398 197 K N 3.299 123.749 120.400 0.083 0.000 2.578 197 K HA 0.641 4.960 4.320 -0.001 0.000 0.250 197 K C -3.048 173.648 176.600 0.160 0.000 0.955 197 K CA -1.734 54.604 56.287 0.084 0.000 0.825 197 K CB 2.491 35.023 32.500 0.054 0.000 1.151 197 K HN 0.454 nan 8.250 nan 0.000 0.432 198 P HA 0.187 nan 4.420 nan 0.000 0.276 198 P C -1.009 176.331 177.300 0.066 0.000 1.261 198 P CA -0.586 62.569 63.100 0.092 0.000 0.800 198 P CB 0.821 32.559 31.700 0.063 0.000 1.066 199 A N 1.251 124.087 122.820 0.028 0.000 2.388 199 A HA 0.344 4.663 4.320 -0.001 0.000 0.257 199 A C 0.564 178.133 177.584 -0.025 0.000 1.095 199 A CA 0.071 52.114 52.037 0.010 0.000 0.791 199 A CB -1.029 17.974 19.000 0.006 0.000 1.029 199 A HN 0.727 nan 8.150 nan 0.000 0.489 200 N N -0.160 118.517 118.700 -0.037 0.000 2.699 200 N HA -0.154 4.585 4.740 -0.001 0.000 0.257 200 N C -0.323 175.105 175.510 -0.138 0.000 1.077 200 N CA 1.383 54.390 53.050 -0.071 0.000 0.702 200 N CB -0.848 37.605 38.487 -0.056 0.000 0.886 200 N HN 0.869 nan 8.380 nan 0.000 0.549 201 M N -0.447 119.033 119.600 -0.200 0.000 1.603 201 M HA 0.400 4.879 4.480 -0.001 0.000 0.182 201 M C -0.370 175.551 176.300 -0.632 0.000 1.205 201 M CA 0.743 55.772 55.300 -0.452 0.000 0.819 201 M CB 0.014 32.289 32.600 -0.543 0.000 1.640 201 M HN 0.041 nan 8.290 nan 0.000 0.613 202 F N 0.388 120.167 119.950 -0.286 0.000 2.682 202 F HA 0.383 4.910 4.527 -0.000 0.000 0.308 202 F C 1.428 177.088 175.800 -0.232 0.000 1.093 202 F CA 0.035 57.770 58.000 -0.442 0.000 1.244 202 F CB 0.144 38.665 39.000 -0.799 0.000 1.052 202 F HN 0.104 nan 8.300 nan 0.000 0.573 203 E N 0.419 120.617 120.200 -0.002 0.000 2.047 203 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 203 E C 2.083 178.680 176.600 -0.004 0.000 0.987 203 E CA 0.918 57.326 56.400 0.014 0.000 0.799 203 E CB -0.113 29.585 29.700 -0.004 0.000 0.752 203 E HN 0.000 nan 8.360 nan 0.000 0.449 204 R N 1.068 121.549 120.500 -0.032 0.000 2.096 204 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 204 R C 1.824 178.115 176.300 -0.016 0.000 1.127 204 R CA 1.322 57.402 56.100 -0.033 0.000 0.968 204 R CB -0.143 30.130 30.300 -0.045 0.000 0.861 204 R HN 0.122 nan 8.270 nan 0.000 0.440 205 E N -0.268 119.935 120.200 0.005 0.000 2.106 205 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 205 E C 2.019 178.670 176.600 0.086 0.000 0.984 205 E CA 1.355 57.790 56.400 0.058 0.000 0.806 205 E CB -0.259 29.502 29.700 0.101 0.000 0.750 205 E HN 0.188 nan 8.360 nan 0.000 0.458 206 V N 1.937 121.916 119.914 0.109 0.000 2.237 206 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 206 V C 2.352 178.377 176.094 -0.116 0.000 1.046 206 V CA 1.937 64.268 62.300 0.052 0.000 1.007 206 V CB -0.459 31.425 31.823 0.102 0.000 0.638 206 V HN 0.218 nan 8.190 nan 0.000 0.445 207 K N 0.214 120.554 120.400 -0.101 0.000 2.074 207 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 207 K C 2.129 178.630 176.600 -0.164 0.000 1.048 207 K CA 1.909 58.105 56.287 -0.151 0.000 0.926 207 K CB -0.480 31.966 32.500 -0.090 0.000 0.713 207 K HN 0.505 nan 8.250 nan 0.000 0.444 208 N N 0.666 119.306 118.700 -0.100 0.000 2.043 208 N HA -0.183 4.556 4.740 -0.001 0.000 0.193 208 N C 2.009 177.458 175.510 -0.102 0.000 1.037 208 N CA 1.118 54.122 53.050 -0.075 0.000 0.851 208 N CB -0.612 37.859 38.487 -0.026 0.000 1.027 208 N HN 0.424 nan 8.380 nan 0.000 0.422 209 A N 0.835 123.594 122.820 -0.101 0.000 1.908 209 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 209 A C 2.249 179.640 177.584 -0.323 0.000 1.181 209 A CA 1.693 53.687 52.037 -0.072 0.000 0.627 209 A CB -0.620 18.412 19.000 0.053 0.000 0.818 209 A HN 0.453 nan 8.150 nan 0.000 0.445 210 M N -0.998 118.184 119.600 -0.696 0.000 2.358 210 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 210 M C 2.076 178.033 176.300 -0.571 0.000 1.064 210 M CA 0.770 55.328 55.300 -1.236 0.000 1.093 210 M CB -0.261 31.623 32.600 -1.194 0.000 1.401 210 M HN 0.242 nan 8.290 nan 0.000 0.440 211 R N 0.668 120.988 120.500 -0.299 0.000 2.154 211 R HA -0.142 4.198 4.340 -0.001 0.000 0.248 211 R C 1.809 178.085 176.300 -0.041 0.000 1.155 211 R CA 1.479 57.499 56.100 -0.134 0.000 0.979 211 R CB -0.721 29.529 30.300 -0.084 0.000 0.869 211 R HN 0.522 nan 8.270 nan 0.000 0.452 212 R N -1.466 119.039 120.500 0.009 0.000 2.280 212 R HA 0.031 4.370 4.340 -0.001 0.000 0.195 212 R C -0.005 176.454 176.300 0.265 0.000 0.935 212 R CA -0.327 55.847 56.100 0.123 0.000 1.033 212 R CB 0.068 30.445 30.300 0.128 0.000 0.964 212 R HN 0.030 nan 8.270 nan 0.000 0.489 213 W N 2.126 123.414 121.300 -0.020 0.000 2.264 213 W HA 0.052 4.712 4.660 -0.001 0.000 0.331 213 W C 0.551 177.113 176.519 0.070 0.000 1.364 213 W CA -0.387 56.961 57.345 0.006 0.000 1.253 213 W CB 0.222 29.672 29.460 -0.017 0.000 1.215 213 W HN -0.279 nan 8.180 nan 0.000 0.561 214 R N 2.635 123.285 120.500 0.251 0.000 2.686 214 R HA 0.611 4.950 4.340 -0.001 0.000 0.286 214 R C -0.987 175.409 176.300 0.160 0.000 0.969 214 R CA -1.239 54.986 56.100 0.209 0.000 0.898 214 R CB 1.520 31.883 30.300 0.104 0.000 1.183 214 R HN 0.499 nan 8.270 nan 0.000 0.456 215 Y N -0.082 120.259 120.300 0.069 0.000 2.730 215 Y HA 0.572 5.121 4.550 -0.002 0.000 0.325 215 Y C 1.140 177.065 175.900 0.042 0.000 1.132 215 Y CA -0.709 57.427 58.100 0.061 0.000 1.206 215 Y CB 1.009 39.533 38.460 0.107 0.000 1.390 215 Y HN 0.777 nan 8.280 nan 0.000 0.555 216 E N 1.567 121.884 120.200 0.194 0.000 2.324 216 E HA 0.295 4.645 4.350 -0.001 0.000 0.271 216 E C -2.872 173.799 176.600 0.118 0.000 1.028 216 E CA -1.999 54.467 56.400 0.111 0.000 0.890 216 E CB -0.648 nan 29.700 nan 0.000 1.004 216 E HN 0.198 nan 8.360 nan 0.000 0.431 217 P HA 0.471 nan 4.420 nan 0.000 0.285 217 P C -0.107 177.223 177.300 0.049 0.000 1.259 217 P CA -0.178 62.961 63.100 0.065 0.000 0.794 217 P CB 1.778 33.509 31.700 0.052 0.000 0.940 218 G N 0.955 109.781 108.800 0.044 0.000 2.866 218 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 218 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 218 G C -0.979 173.946 174.900 0.042 0.000 1.476 218 G CA -0.434 44.694 45.100 0.047 0.000 1.048 218 G HN 0.534 nan 8.290 nan 0.000 0.542 219 K N 4.092 124.524 120.400 0.052 0.000 2.604 219 K HA 0.816 5.135 4.320 -0.001 0.000 0.247 219 K C -2.710 173.913 176.600 0.037 0.000 0.956 219 K CA -1.498 54.814 56.287 0.041 0.000 0.896 219 K CB 1.886 34.412 32.500 0.043 0.000 1.131 219 K HN 0.527 nan 8.250 nan 0.000 0.440 220 P HA 0.729 nan 4.420 nan 0.000 0.277 220 P C 0.195 177.484 177.300 -0.018 0.000 1.271 220 P CA -0.101 63.000 63.100 0.001 0.000 0.795 220 P CB 1.559 33.259 31.700 0.001 0.000 1.101 221 G N -2.303 106.469 108.800 -0.046 0.000 2.608 221 G HA2 0.555 4.515 3.960 -0.001 0.000 0.291 221 G HA3 0.555 4.515 3.960 -0.001 0.000 0.291 221 G C -0.352 174.497 174.900 -0.086 0.000 1.425 221 G CA 0.271 45.330 45.100 -0.067 0.000 0.787 221 G HN 0.642 nan 8.290 nan 0.000 0.484 222 S N -0.937 114.707 115.700 -0.094 0.000 3.641 222 S HA 0.645 5.115 4.470 -0.001 0.000 0.180 222 S C 1.563 176.077 174.600 -0.145 0.000 0.854 222 S CA 0.529 58.675 58.200 -0.089 0.000 1.343 222 S CB -0.544 62.621 63.200 -0.058 0.000 0.685 222 S HN 1.773 nan 8.310 nan 0.000 0.724 223 G N 2.592 111.315 108.800 -0.129 0.000 2.764 223 G HA2 0.431 4.390 3.960 -0.001 0.000 0.278 223 G HA3 0.431 4.390 3.960 -0.001 0.000 0.278 223 G C 0.037 174.784 174.900 -0.255 0.000 0.686 223 G CA -0.255 44.743 45.100 -0.169 0.000 2.105 223 G HN 0.375 nan 8.290 nan 0.000 0.562 224 I N 1.399 121.700 120.570 -0.447 0.000 2.533 224 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 224 I C 0.379 176.115 176.117 -0.635 0.000 1.109 224 I CA -0.214 60.743 61.300 -0.572 0.000 1.412 224 I CB 0.973 38.450 38.000 -0.872 0.000 1.396 224 I HN -0.081 nan 8.210 nan 0.000 0.543 225 V N 7.648 127.400 119.914 -0.270 0.000 2.495 225 V HA 0.481 4.601 4.120 -0.001 0.000 0.298 225 V C 0.031 176.172 176.094 0.077 0.000 1.031 225 V CA -0.639 61.614 62.300 -0.078 0.000 0.871 225 V CB 2.361 34.165 31.823 -0.031 0.000 0.988 225 V HN 0.459 nan 8.190 nan 0.000 0.432 226 V N 3.883 123.941 119.914 0.239 0.000 2.588 226 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 226 V C -0.390 175.827 176.094 0.205 0.000 1.042 226 V CA -0.815 61.653 62.300 0.280 0.000 0.877 226 V CB 2.143 34.270 31.823 0.508 0.000 0.996 226 V HN 0.878 nan 8.190 nan 0.000 0.425 227 N N 3.760 122.538 118.700 0.130 0.000 2.421 227 N HA 0.606 5.345 4.740 -0.001 0.000 0.285 227 N C -1.136 174.412 175.510 0.064 0.000 1.027 227 N CA -0.304 52.799 53.050 0.089 0.000 0.918 227 N CB 1.143 39.662 38.487 0.054 0.000 1.152 227 N HN 0.623 nan 8.380 nan 0.000 0.485 228 I N 3.661 124.261 120.570 0.050 0.000 2.389 228 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 228 I C -0.581 175.458 176.117 -0.129 0.000 0.999 228 I CA -0.668 60.602 61.300 -0.050 0.000 1.129 228 I CB 1.338 39.323 38.000 -0.024 0.000 1.288 228 I HN 0.276 nan 8.210 nan 0.000 0.444 229 L N 6.036 127.130 121.223 -0.215 0.000 2.317 229 L HA 0.556 4.895 4.340 -0.001 0.000 0.281 229 L C -1.037 175.640 176.870 -0.322 0.000 1.024 229 L CA -0.500 54.243 54.840 -0.163 0.000 0.810 229 L CB 1.240 43.253 42.059 -0.078 0.000 1.240 229 L HN 0.388 nan 8.230 nan 0.000 0.427 230 F N 2.598 122.398 119.950 -0.251 0.000 2.426 230 F HA 0.513 5.040 4.527 0.001 0.000 0.348 230 F C 0.193 176.019 175.800 0.043 0.000 1.124 230 F CA -0.679 57.193 58.000 -0.213 0.000 1.008 230 F CB 1.487 39.985 39.000 -0.836 0.000 1.139 230 F HN 0.256 nan 8.300 nan 0.000 0.452 231 K N 4.681 125.310 120.400 0.381 0.000 2.426 231 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 231 K C -0.991 175.748 176.600 0.232 0.000 0.941 231 K CA -0.607 55.831 56.287 0.251 0.000 0.808 231 K CB 3.129 35.697 32.500 0.114 0.000 1.265 231 K HN 0.567 nan 8.250 nan 0.000 0.432 232 I N 2.459 123.104 120.570 0.125 0.000 2.354 232 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 232 I C 0.299 176.421 176.117 0.008 0.000 0.989 232 I CA -0.821 60.473 61.300 -0.010 0.000 1.188 232 I CB 1.339 39.328 38.000 -0.019 0.000 1.342 232 I HN 0.369 nan 8.210 nan 0.000 0.457 233 N N 0.000 118.692 118.700 -0.013 0.000 0.000 233 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 233 N CA 0.000 53.047 53.050 -0.004 0.000 0.000 233 N CB 0.000 38.483 38.487 -0.007 0.000 0.000 233 N HN 0.000 nan 8.380 nan 0.000 0.000