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 1x8s_1_A DATA FIRST_RESID 156 DATA SEQUENCE ETHRRVRLLK HGSDKPLGFY IRDGTSVRVT ASGLEKQPGI FISRLVPGGL DATA SEQUENCE AESTGLLAVN DEVIEVNGIE VAGKTLDQVT DMMVANSSNL IITVKPAN 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 156 E HA 0.000 nan 4.350 nan 0.000 0.291 156 E C 0.000 176.385 176.600 -0.358 0.000 1.382 156 E CA 0.000 56.161 56.400 -0.398 0.000 0.976 156 E CB 0.000 29.390 29.700 -0.516 0.000 0.812 157 T N 0.256 114.492 114.554 -0.530 0.000 3.748 157 T HA 0.474 4.817 4.350 -0.012 0.000 0.281 157 T C -0.421 174.242 174.700 -0.061 0.000 0.977 157 T CA -0.465 61.513 62.100 -0.203 0.000 1.056 157 T CB -0.632 68.184 68.868 -0.087 0.000 1.138 157 T HN 0.138 nan 8.240 nan 0.000 0.498 158 H N 0.620 119.682 119.070 -0.012 0.000 2.595 158 H HA 0.707 5.256 4.556 -0.012 0.000 0.346 158 H C -0.141 175.175 175.328 -0.019 0.000 1.181 158 H CA -1.369 54.669 56.048 -0.018 0.000 1.242 158 H CB 1.601 31.349 29.762 -0.023 0.000 1.652 158 H HN 0.051 nan 8.280 nan 0.000 0.548 159 R N 1.471 122.040 120.500 0.114 0.000 2.393 159 R HA 0.256 4.589 4.340 -0.012 0.000 0.315 159 R C -0.803 175.509 176.300 0.019 0.000 0.952 159 R CA -0.866 55.260 56.100 0.043 0.000 0.842 159 R CB 1.032 31.343 30.300 0.017 0.000 1.163 159 R HN 0.611 nan 8.270 nan 0.000 0.450 160 R N 4.029 124.538 120.500 0.013 0.000 2.220 160 R HA 0.236 4.569 4.340 -0.012 0.000 0.340 160 R C -1.106 175.185 176.300 -0.015 0.000 1.076 160 R CA -0.284 55.816 56.100 -0.001 0.000 0.920 160 R CB 0.639 30.942 30.300 0.006 0.000 1.062 160 R HN 0.281 nan 8.270 nan 0.000 0.469 161 V N 6.051 125.946 119.914 -0.032 0.000 2.435 161 V HA 0.442 4.555 4.120 -0.012 0.000 0.290 161 V C -0.073 175.998 176.094 -0.039 0.000 1.030 161 V CA -0.790 61.485 62.300 -0.042 0.000 0.881 161 V CB 1.455 33.234 31.823 -0.072 0.000 0.983 161 V HN 0.772 nan 8.190 nan 0.000 0.445 162 R N 4.878 125.363 120.500 -0.026 0.000 2.437 162 R HA 0.679 5.012 4.340 -0.012 0.000 0.310 162 R C -1.285 175.012 176.300 -0.006 0.000 0.955 162 R CA -0.781 55.312 56.100 -0.013 0.000 0.851 162 R CB 1.398 31.695 30.300 -0.004 0.000 1.161 162 R HN 0.626 nan 8.270 nan 0.000 0.446 163 L N 5.089 126.317 121.223 0.007 0.000 2.783 163 L HA 0.294 4.627 4.340 -0.012 0.000 0.235 163 L C 0.249 177.143 176.870 0.040 0.000 1.260 163 L CA -0.632 54.224 54.840 0.027 0.000 1.184 163 L CB 0.380 42.471 42.059 0.053 0.000 1.472 163 L HN 0.560 nan 8.230 nan 0.000 0.426 164 L N 0.772 122.014 121.223 0.033 0.000 2.499 164 L HA 0.041 4.374 4.340 -0.012 0.000 0.273 164 L C 1.031 177.936 176.870 0.059 0.000 1.195 164 L CA 0.338 55.204 54.840 0.044 0.000 0.882 164 L CB 0.763 42.842 42.059 0.034 0.000 1.133 164 L HN 0.444 nan 8.230 nan 0.000 0.483 165 K N 1.872 122.314 120.400 0.069 0.000 2.121 165 K HA -0.039 4.274 4.320 -0.012 0.000 0.203 165 K C -0.079 176.595 176.600 0.123 0.000 1.041 165 K CA 0.543 56.873 56.287 0.070 0.000 0.969 165 K CB 0.054 32.579 32.500 0.041 0.000 0.799 165 K HN 0.846 nan 8.250 nan 0.000 0.456 166 H N 0.251 119.325 119.070 0.007 0.000 2.740 166 H HA -0.145 4.404 4.556 -0.012 0.000 0.327 166 H C 0.301 175.631 175.328 0.004 0.000 1.077 166 H CA 0.479 56.530 56.048 0.005 0.000 1.088 166 H CB -1.657 28.108 29.762 0.004 0.000 1.619 166 H HN 0.611 nan 8.280 nan 0.000 0.386 167 G N 2.182 110.879 108.800 -0.171 0.000 2.305 167 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.287 167 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.287 167 G C 0.282 175.121 174.900 -0.102 0.000 1.036 167 G CA 0.890 45.883 45.100 -0.178 0.000 0.887 167 G HN 1.091 nan 8.290 nan 0.000 0.505 168 S N -1.123 114.551 115.700 -0.042 0.000 2.509 168 S HA 0.561 5.024 4.470 -0.012 0.000 0.297 168 S C 1.191 175.786 174.600 -0.008 0.000 1.118 168 S CA -0.032 58.160 58.200 -0.013 0.000 1.074 168 S CB 1.064 64.275 63.200 0.017 0.000 1.038 168 S HN 0.172 nan 8.310 nan 0.000 0.498 169 D N 2.598 122.994 120.400 -0.007 0.000 2.085 169 D HA 0.001 4.634 4.640 -0.012 0.000 0.199 169 D C 0.048 176.349 176.300 0.002 0.000 0.981 169 D CA 1.002 54.999 54.000 -0.005 0.000 0.834 169 D CB -0.309 40.488 40.800 -0.005 0.000 0.992 169 D HN 0.574 nan 8.370 nan 0.000 0.457 170 K N 1.988 122.393 120.400 0.009 0.000 2.419 170 K HA -0.098 4.215 4.320 -0.012 0.000 0.258 170 K C -2.329 174.282 176.600 0.018 0.000 1.089 170 K CA -0.227 56.070 56.287 0.016 0.000 1.180 170 K CB -0.095 32.419 32.500 0.024 0.000 0.778 170 K HN 0.133 nan 8.250 nan 0.000 0.492 171 P HA -0.026 nan 4.420 nan 0.000 0.273 171 P C 0.670 177.993 177.300 0.037 0.000 1.250 171 P CA -0.578 62.526 63.100 0.006 0.000 0.793 171 P CB 0.504 32.195 31.700 -0.015 0.000 1.011 172 L N 0.435 121.684 121.223 0.043 0.000 2.046 172 L HA 0.023 4.356 4.340 -0.012 0.000 0.208 172 L C 1.565 178.555 176.870 0.200 0.000 1.077 172 L CA 2.017 56.946 54.840 0.149 0.000 0.747 172 L CB -2.464 39.714 42.059 0.197 0.000 0.896 172 L HN 0.806 nan 8.230 nan 0.000 0.432 173 G N 0.507 109.340 108.800 0.054 0.000 2.370 173 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.295 173 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.295 173 G C -0.119 174.904 174.900 0.204 0.000 1.045 173 G CA 0.596 45.730 45.100 0.057 0.000 1.199 173 G HN 0.466 nan 8.290 nan 0.000 0.513 174 F N -1.714 118.202 119.950 -0.056 0.000 2.686 174 F HA 0.827 5.346 4.527 -0.014 0.000 0.311 174 F C -0.748 175.011 175.800 -0.069 0.000 1.128 174 F CA -2.618 55.397 58.000 0.025 0.000 0.946 174 F CB 1.045 40.071 39.000 0.043 0.000 1.336 174 F HN 0.026 nan 8.300 nan 0.000 0.457 175 Y N 2.089 122.459 120.300 0.117 0.000 2.549 175 Y HA 0.757 5.302 4.550 -0.008 0.000 0.339 175 Y C 0.176 176.169 175.900 0.154 0.000 1.053 175 Y CA -1.167 56.944 58.100 0.018 0.000 1.105 175 Y CB 2.087 40.568 38.460 0.035 0.000 1.258 175 Y HN 0.711 nan 8.280 nan 0.000 0.478 176 I N 0.054 120.766 120.570 0.235 0.000 2.846 176 I HA 0.908 5.071 4.170 -0.012 0.000 0.307 176 I C -1.139 175.088 176.117 0.183 0.000 1.053 176 I CA -1.295 60.141 61.300 0.226 0.000 1.050 176 I CB 2.557 40.666 38.000 0.181 0.000 1.239 176 I HN 0.656 nan 8.210 nan 0.000 0.439 177 R N 0.656 121.268 120.500 0.186 0.000 2.781 177 R HA 0.529 4.862 4.340 -0.012 0.000 0.269 177 R C -1.679 174.730 176.300 0.181 0.000 1.025 177 R CA -0.808 55.385 56.100 0.154 0.000 0.914 177 R CB 0.499 30.874 30.300 0.125 0.000 1.236 177 R HN 0.446 nan 8.270 nan 0.000 0.465 178 D N -0.198 120.283 120.400 0.134 0.000 2.389 178 D HA 0.446 5.079 4.640 -0.012 0.000 0.247 178 D C 0.024 176.420 176.300 0.160 0.000 1.128 178 D CA 0.814 54.900 54.000 0.143 0.000 0.884 178 D CB 1.563 42.413 40.800 0.083 0.000 1.194 178 D HN 0.702 nan 8.370 nan 0.000 0.441 179 G N 0.224 109.178 108.800 0.258 0.000 2.870 179 G HA2 0.532 4.485 3.960 -0.012 0.000 0.299 179 G HA3 0.532 4.485 3.960 -0.012 0.000 0.299 179 G C -1.225 173.790 174.900 0.192 0.000 1.324 179 G CA -0.451 44.703 45.100 0.090 0.000 0.808 179 G HN 0.306 nan 8.290 nan 0.000 0.535 180 T N 0.756 115.347 114.554 0.062 0.000 2.840 180 T HA 0.642 4.985 4.350 -0.012 0.000 0.287 180 T C -0.101 174.727 174.700 0.213 0.000 0.991 180 T CA -0.312 61.864 62.100 0.126 0.000 0.964 180 T CB 1.147 70.032 68.868 0.029 0.000 0.954 180 T HN 0.964 nan 8.240 nan 0.000 0.438 181 S N 1.585 117.446 115.700 0.269 0.000 2.568 181 S HA 0.797 5.260 4.470 -0.012 0.000 0.302 181 S C -0.107 174.568 174.600 0.125 0.000 1.082 181 S CA -0.900 57.453 58.200 0.254 0.000 1.009 181 S CB 1.477 64.808 63.200 0.218 0.000 1.069 181 S HN 0.717 nan 8.310 nan 0.000 0.500 182 V N 0.541 120.516 119.914 0.101 0.000 2.370 182 V HA 0.730 4.843 4.120 -0.012 0.000 0.279 182 V C -0.370 175.759 176.094 0.057 0.000 1.029 182 V CA -0.764 61.575 62.300 0.066 0.000 0.870 182 V CB 0.494 32.349 31.823 0.053 0.000 0.984 182 V HN 0.960 nan 8.190 nan 0.000 0.451 183 R N 3.194 123.720 120.500 0.045 0.000 2.892 183 R HA 0.790 5.123 4.340 -0.012 0.000 0.265 183 R C -0.732 175.587 176.300 0.031 0.000 1.025 183 R CA -0.775 55.348 56.100 0.038 0.000 0.982 183 R CB 2.420 32.740 30.300 0.033 0.000 1.185 183 R HN 0.828 nan 8.270 nan 0.000 0.484 184 V N -1.138 118.792 119.914 0.028 0.000 2.686 184 V HA 0.650 4.763 4.120 -0.012 0.000 0.295 184 V C -0.090 176.015 176.094 0.018 0.000 1.057 184 V CA -0.093 62.219 62.300 0.021 0.000 1.012 184 V CB 1.394 33.228 31.823 0.019 0.000 1.006 184 V HN 0.809 nan 8.190 nan 0.000 0.477 185 T N 1.770 116.333 114.554 0.015 0.000 2.787 185 T HA 0.678 5.021 4.350 -0.012 0.000 0.297 185 T C 0.953 175.660 174.700 0.011 0.000 1.221 185 T CA -0.030 62.078 62.100 0.013 0.000 1.006 185 T CB 1.615 70.490 68.868 0.013 0.000 1.328 185 T HN 1.014 nan 8.240 nan 0.000 0.509 186 A N 0.709 123.535 122.820 0.009 0.000 2.015 186 A HA -0.035 4.278 4.320 -0.012 0.000 0.219 186 A C 2.203 179.792 177.584 0.008 0.000 1.163 186 A CA 2.006 54.047 52.037 0.008 0.000 0.646 186 A CB -1.014 17.990 19.000 0.007 0.000 0.806 186 A HN 0.827 nan 8.150 nan 0.000 0.448 187 S N -1.909 113.796 115.700 0.008 0.000 2.436 187 S HA 0.420 4.883 4.470 -0.012 0.000 0.228 187 S C 1.240 175.845 174.600 0.009 0.000 1.014 187 S CA 0.975 59.180 58.200 0.008 0.000 0.950 187 S CB -0.263 62.942 63.200 0.009 0.000 0.784 187 S HN 1.755 nan 8.310 nan 0.000 0.504 188 G N 0.895 109.701 108.800 0.010 0.000 2.240 188 G HA2 0.095 4.048 3.960 -0.012 0.000 0.199 188 G HA3 0.095 4.048 3.960 -0.012 0.000 0.199 188 G C -1.573 173.335 174.900 0.014 0.000 1.342 188 G CA -0.694 44.413 45.100 0.011 0.000 1.145 188 G HN 0.352 nan 8.290 nan 0.000 0.477 189 L N 1.735 122.967 121.223 0.015 0.000 2.276 189 L HA 0.586 4.919 4.340 -0.012 0.000 0.286 189 L C -0.271 176.611 176.870 0.020 0.000 1.061 189 L CA -0.588 54.264 54.840 0.019 0.000 0.807 189 L CB 1.327 43.398 42.059 0.020 0.000 1.177 189 L HN 0.403 nan 8.230 nan 0.000 0.429 190 E N 3.286 123.500 120.200 0.023 0.000 2.238 190 E HA 0.362 4.705 4.350 -0.012 0.000 0.267 190 E C -1.050 175.568 176.600 0.030 0.000 0.887 190 E CA -0.917 55.497 56.400 0.023 0.000 0.769 190 E CB 2.420 32.133 29.700 0.021 0.000 1.187 190 E HN 0.365 nan 8.360 nan 0.000 0.416 191 K N 2.168 122.586 120.400 0.029 0.000 2.316 191 K HA 0.227 4.540 4.320 -0.012 0.000 0.289 191 K C -0.048 176.576 176.600 0.039 0.000 1.070 191 K CA 0.000 56.309 56.287 0.036 0.000 0.928 191 K CB 0.711 33.228 32.500 0.028 0.000 1.039 191 K HN 0.315 nan 8.250 nan 0.000 0.480 192 Q N 2.506 122.337 119.800 0.052 0.000 2.433 192 Q HA 0.357 4.690 4.340 -0.012 0.000 0.279 192 Q C -2.555 173.488 176.000 0.071 0.000 1.105 192 Q CA -2.392 53.441 55.803 0.050 0.000 0.815 192 Q CB 1.988 30.749 28.738 0.039 0.000 1.403 192 Q HN 0.312 nan 8.270 nan 0.000 0.435 193 P HA 0.105 nan 4.420 nan 0.000 0.265 193 P C -0.745 176.609 177.300 0.091 0.000 1.193 193 P CA 0.181 63.329 63.100 0.081 0.000 0.765 193 P CB 0.614 32.347 31.700 0.054 0.000 0.823 194 G N 2.065 110.963 108.800 0.163 0.000 2.733 194 G HA2 0.700 4.653 3.960 -0.012 0.000 0.288 194 G HA3 0.700 4.653 3.960 -0.012 0.000 0.288 194 G C -1.648 173.304 174.900 0.088 0.000 1.373 194 G CA -0.513 44.641 45.100 0.091 0.000 0.895 194 G HN 0.326 nan 8.290 nan 0.000 0.479 195 I N 0.242 120.702 120.570 -0.183 0.000 2.465 195 I HA 0.567 4.730 4.170 -0.012 0.000 0.291 195 I C -1.194 174.713 176.117 -0.350 0.000 1.014 195 I CA -0.532 60.715 61.300 -0.088 0.000 1.093 195 I CB 1.441 39.403 38.000 -0.063 0.000 1.267 195 I HN 0.276 nan 8.210 nan 0.000 0.431 196 F N 4.715 124.690 119.950 0.041 0.000 2.620 196 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 196 F C 0.229 176.076 175.800 0.077 0.000 1.069 196 F CA -0.909 57.116 58.000 0.042 0.000 0.953 196 F CB 1.572 40.590 39.000 0.029 0.000 1.322 196 F HN 0.093 nan 8.300 nan 0.000 0.479 197 I N 1.698 122.426 120.570 0.264 0.000 2.396 197 I HA 0.094 4.257 4.170 -0.012 0.000 0.289 197 I C 0.921 177.165 176.117 0.213 0.000 1.056 197 I CA 0.450 61.884 61.300 0.222 0.000 1.365 197 I CB 0.841 38.917 38.000 0.127 0.000 1.407 197 I HN 0.654 nan 8.210 nan 0.000 0.509 198 S N 6.902 122.739 115.700 0.229 0.000 2.329 198 S HA 0.066 4.529 4.470 -0.012 0.000 0.215 198 S C 0.716 175.388 174.600 0.120 0.000 1.031 198 S CA 0.819 59.112 58.200 0.155 0.000 0.985 198 S CB 0.322 63.614 63.200 0.153 0.000 0.917 198 S HN 0.782 nan 8.310 nan 0.000 0.441 199 R N -0.809 119.802 120.500 0.186 0.000 2.712 199 R HA 0.513 4.846 4.340 -0.012 0.000 0.272 199 R C -2.134 174.315 176.300 0.249 0.000 1.032 199 R CA -0.820 55.371 56.100 0.152 0.000 0.874 199 R CB 0.557 30.889 30.300 0.053 0.000 1.256 199 R HN 0.095 nan 8.270 nan 0.000 0.468 200 L N 1.657 122.988 121.223 0.180 0.000 2.305 200 L HA 0.487 4.820 4.340 -0.012 0.000 0.284 200 L C -0.238 176.732 176.870 0.167 0.000 1.013 200 L CA -1.394 53.560 54.840 0.189 0.000 0.819 200 L CB 2.015 44.140 42.059 0.111 0.000 1.227 200 L HN 0.333 nan 8.230 nan 0.000 0.417 201 V N 4.361 124.392 119.914 0.194 0.000 2.508 201 V HA 0.140 4.253 4.120 -0.012 0.000 0.281 201 V C -1.899 174.255 176.094 0.101 0.000 1.041 201 V CA -1.370 61.021 62.300 0.152 0.000 1.016 201 V CB 0.656 32.571 31.823 0.153 0.000 0.984 201 V HN 0.603 nan 8.190 nan 0.000 0.478 202 P HA 0.196 nan 4.420 nan 0.000 0.261 202 P C 1.001 178.331 177.300 0.050 0.000 1.183 202 P CA 1.487 64.620 63.100 0.055 0.000 0.761 202 P CB 0.495 32.221 31.700 0.044 0.000 0.785 203 G N 2.149 110.975 108.800 0.044 0.000 2.284 203 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.230 203 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.230 203 G C 0.662 175.588 174.900 0.042 0.000 1.021 203 G CA -0.162 44.961 45.100 0.037 0.000 0.619 203 G HN 0.882 nan 8.290 nan 0.000 0.510 204 G N -0.167 108.666 108.800 0.055 0.000 2.636 204 G HA2 0.504 4.457 3.960 -0.012 0.000 0.246 204 G HA3 0.504 4.457 3.960 -0.012 0.000 0.246 204 G C 1.295 176.234 174.900 0.065 0.000 1.216 204 G CA -0.009 45.129 45.100 0.065 0.000 0.854 204 G HN 0.576 nan 8.290 nan 0.000 0.572 205 L N 1.083 122.348 121.223 0.069 0.000 2.131 205 L HA -0.148 4.185 4.340 -0.012 0.000 0.210 205 L C 3.272 180.170 176.870 0.047 0.000 1.092 205 L CA 1.368 56.242 54.840 0.056 0.000 0.759 205 L CB -0.474 41.620 42.059 0.059 0.000 0.903 205 L HN 0.652 nan 8.230 nan 0.000 0.435 206 A N 0.216 123.081 122.820 0.075 0.000 1.883 206 A HA -0.294 4.019 4.320 -0.012 0.000 0.217 206 A C 2.288 179.870 177.584 -0.003 0.000 1.186 206 A CA 2.098 54.139 52.037 0.007 0.000 0.624 206 A CB -0.587 18.441 19.000 0.045 0.000 0.822 206 A HN 0.503 nan 8.150 nan 0.000 0.444 207 E N 0.358 120.581 120.200 0.038 0.000 2.077 207 E HA -0.191 4.152 4.350 -0.012 0.000 0.193 207 E C 2.095 178.705 176.600 0.017 0.000 0.989 207 E CA 1.678 58.096 56.400 0.029 0.000 0.800 207 E CB -0.187 29.540 29.700 0.046 0.000 0.746 207 E HN 0.719 nan 8.360 nan 0.000 0.452 208 S N -0.168 115.544 115.700 0.020 0.000 2.442 208 S HA -0.184 4.279 4.470 -0.012 0.000 0.236 208 S C 2.090 176.693 174.600 0.006 0.000 1.007 208 S CA 1.613 59.822 58.200 0.015 0.000 0.965 208 S CB -0.883 62.330 63.200 0.020 0.000 0.773 208 S HN 0.497 nan 8.310 nan 0.000 0.504 209 T N -1.642 112.910 114.554 -0.004 0.000 2.770 209 T HA 0.282 4.625 4.350 -0.012 0.000 0.263 209 T C 1.950 176.643 174.700 -0.012 0.000 1.039 209 T CA 1.230 63.323 62.100 -0.012 0.000 1.142 209 T CB -1.428 67.422 68.868 -0.029 0.000 0.868 209 T HN 1.402 nan 8.240 nan 0.000 0.435 210 G N 0.913 109.705 108.800 -0.013 0.000 2.136 210 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.242 210 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.242 210 G C 0.599 175.490 174.900 -0.014 0.000 0.989 210 G CA 0.506 45.600 45.100 -0.009 0.000 0.682 210 G HN 0.589 nan 8.290 nan 0.000 0.522 211 L N -1.089 120.118 121.223 -0.026 0.000 2.547 211 L HA 0.437 4.770 4.340 -0.012 0.000 0.218 211 L C 1.576 178.420 176.870 -0.043 0.000 1.048 211 L CA -0.161 54.662 54.840 -0.029 0.000 0.859 211 L CB -0.053 41.987 42.059 -0.032 0.000 1.128 211 L HN 0.111 nan 8.230 nan 0.000 0.483 212 L N 1.201 122.383 121.223 -0.069 0.000 2.416 212 L HA 0.443 4.776 4.340 -0.012 0.000 0.272 212 L C 0.060 176.899 176.870 -0.052 0.000 1.161 212 L CA -0.168 54.614 54.840 -0.097 0.000 0.845 212 L CB 0.944 42.892 42.059 -0.185 0.000 1.119 212 L HN 0.133 nan 8.230 nan 0.000 0.464 213 A N 2.962 125.763 122.820 -0.033 0.000 2.594 213 A HA 0.677 4.990 4.320 -0.012 0.000 0.291 213 A C -0.885 176.715 177.584 0.026 0.000 1.105 213 A CA -0.575 51.463 52.037 0.001 0.000 0.694 213 A CB 1.355 20.360 19.000 0.008 0.000 1.291 213 A HN 0.294 nan 8.150 nan 0.000 0.410 214 V N 1.837 121.775 119.914 0.041 0.000 2.740 214 V HA 0.128 4.241 4.120 -0.012 0.000 0.303 214 V C 0.831 176.968 176.094 0.071 0.000 1.054 214 V CA 1.073 63.410 62.300 0.061 0.000 1.106 214 V CB 0.100 31.952 31.823 0.048 0.000 0.957 214 V HN 1.070 nan 8.190 nan 0.000 0.486 215 N N 0.997 119.764 118.700 0.111 0.000 2.782 215 N HA -0.150 4.583 4.740 -0.012 0.000 0.251 215 N C -0.632 175.027 175.510 0.249 0.000 1.101 215 N CA 0.414 53.556 53.050 0.152 0.000 0.764 215 N CB -0.704 37.809 38.487 0.043 0.000 1.122 215 N HN 0.760 nan 8.380 nan 0.000 0.561 216 D N 1.480 121.989 120.400 0.181 0.000 2.302 216 D HA 0.143 4.776 4.640 -0.012 0.000 0.248 216 D C 0.361 176.707 176.300 0.077 0.000 1.094 216 D CA 0.159 54.228 54.000 0.116 0.000 0.897 216 D CB 0.818 41.630 40.800 0.020 0.000 1.200 216 D HN 0.171 nan 8.370 nan 0.000 0.429 217 E N 1.035 121.179 120.200 -0.092 0.000 2.227 217 E HA 0.285 4.628 4.350 -0.012 0.000 0.282 217 E C -0.928 175.455 176.600 -0.360 0.000 1.015 217 E CA -0.745 55.350 56.400 -0.507 0.000 0.823 217 E CB 0.971 30.331 29.700 -0.568 0.000 1.081 217 E HN 0.079 nan 8.360 nan 0.000 0.396 218 V N 7.040 126.737 119.914 -0.362 0.000 2.455 218 V HA -0.002 4.111 4.120 -0.012 0.000 0.273 218 V C 1.084 177.033 176.094 -0.243 0.000 1.045 218 V CA -0.156 62.010 62.300 -0.223 0.000 0.976 218 V CB 0.706 32.451 31.823 -0.129 0.000 0.993 218 V HN 0.769 nan 8.190 nan 0.000 0.475 219 I N 3.492 123.923 120.570 -0.231 0.000 2.512 219 I HA 0.183 4.346 4.170 -0.012 0.000 0.247 219 I C 1.041 177.080 176.117 -0.131 0.000 1.094 219 I CA 0.971 62.132 61.300 -0.232 0.000 1.427 219 I CB -0.242 37.535 38.000 -0.371 0.000 1.149 219 I HN 0.805 nan 8.210 nan 0.000 0.438 220 E N 0.174 120.316 120.200 -0.098 0.000 2.429 220 E HA 0.593 4.936 4.350 -0.012 0.000 0.276 220 E C -1.423 175.156 176.600 -0.035 0.000 0.953 220 E CA -0.706 55.662 56.400 -0.052 0.000 0.787 220 E CB 2.757 32.439 29.700 -0.030 0.000 1.307 220 E HN -0.200 nan 8.360 nan 0.000 0.458 221 V N 1.927 121.831 119.914 -0.016 0.000 2.376 221 V HA 0.222 4.335 4.120 -0.012 0.000 0.287 221 V C -0.527 175.569 176.094 0.002 0.000 1.015 221 V CA -0.874 61.426 62.300 -0.000 0.000 0.834 221 V CB 0.333 32.163 31.823 0.012 0.000 1.001 221 V HN 0.894 nan 8.190 nan 0.000 0.428 222 N N 4.272 122.974 118.700 0.004 0.000 2.705 222 N HA -0.211 4.522 4.740 -0.012 0.000 0.255 222 N C 1.110 176.622 175.510 0.003 0.000 1.008 222 N CA 1.212 54.265 53.050 0.005 0.000 0.742 222 N CB -0.841 37.652 38.487 0.009 0.000 0.906 222 N HN 1.386 nan 8.380 nan 0.000 0.541 223 G N -1.886 106.914 108.800 0.001 0.000 2.217 223 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.246 223 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.246 223 G C -0.046 174.854 174.900 -0.000 0.000 0.990 223 G CA 0.222 45.323 45.100 0.002 0.000 0.627 223 G HN 0.379 nan 8.290 nan 0.000 0.522 224 I N 1.982 122.550 120.570 -0.003 0.000 2.330 224 I HA 0.379 4.542 4.170 -0.012 0.000 0.289 224 I C 0.436 176.546 176.117 -0.012 0.000 1.001 224 I CA -1.383 59.914 61.300 -0.005 0.000 1.193 224 I CB 0.920 38.918 38.000 -0.003 0.000 1.345 224 I HN 0.169 nan 8.210 nan 0.000 0.461 225 E N 3.621 123.813 120.200 -0.013 0.000 2.414 225 E HA 0.046 4.389 4.350 -0.012 0.000 0.263 225 E C 1.089 177.674 176.600 -0.025 0.000 1.000 225 E CA -0.024 56.363 56.400 -0.022 0.000 0.914 225 E CB 1.339 31.030 29.700 -0.015 0.000 0.948 225 E HN 0.554 nan 8.360 nan 0.000 0.444 226 V N 0.621 120.511 119.914 -0.040 0.000 3.647 226 V HA 0.338 4.451 4.120 -0.012 0.000 0.279 226 V C 0.687 176.760 176.094 -0.035 0.000 1.314 226 V CA 0.053 62.331 62.300 -0.036 0.000 1.125 226 V CB -0.216 31.579 31.823 -0.046 0.000 0.907 226 V HN 0.578 nan 8.190 nan 0.000 0.434 227 A N 0.925 123.723 122.820 -0.036 0.000 2.546 227 A HA 0.496 4.809 4.320 -0.012 0.000 0.243 227 A C 1.659 179.236 177.584 -0.012 0.000 1.063 227 A CA 0.875 52.897 52.037 -0.026 0.000 0.757 227 A CB -0.692 18.295 19.000 -0.021 0.000 0.991 227 A HN 1.969 nan 8.150 nan 0.000 0.503 228 G N 1.873 110.670 108.800 -0.005 0.000 2.217 228 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.246 228 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.246 228 G C 0.292 175.193 174.900 0.002 0.000 0.990 228 G CA 0.578 45.678 45.100 0.001 0.000 0.627 228 G HN 0.831 nan 8.290 nan 0.000 0.522 229 K N 1.659 122.058 120.400 -0.002 0.000 2.110 229 K HA 0.549 4.862 4.320 -0.012 0.000 0.263 229 K C 0.944 177.548 176.600 0.006 0.000 0.975 229 K CA 0.112 56.399 56.287 0.001 0.000 0.895 229 K CB 1.290 33.788 32.500 -0.004 0.000 1.060 229 K HN 0.344 nan 8.250 nan 0.000 0.448 230 T N -0.818 113.741 114.554 0.009 0.000 2.788 230 T HA 0.062 4.405 4.350 -0.012 0.000 0.287 230 T C 1.167 175.877 174.700 0.016 0.000 1.007 230 T CA -0.676 61.433 62.100 0.015 0.000 1.005 230 T CB 0.561 69.437 68.868 0.013 0.000 1.012 230 T HN 0.443 nan 8.240 nan 0.000 0.530 231 L N 0.580 121.817 121.223 0.024 0.000 2.141 231 L HA 0.080 4.413 4.340 -0.012 0.000 0.209 231 L C 1.895 178.774 176.870 0.015 0.000 1.094 231 L CA 1.861 56.718 54.840 0.028 0.000 0.763 231 L CB -1.030 41.053 42.059 0.041 0.000 0.908 231 L HN 0.794 nan 8.230 nan 0.000 0.437 232 D N -1.277 119.130 120.400 0.011 0.000 2.178 232 D HA -0.188 4.445 4.640 -0.012 0.000 0.202 232 D C 2.153 178.452 176.300 -0.003 0.000 0.974 232 D CA 1.096 55.097 54.000 0.002 0.000 0.841 232 D CB 0.038 40.839 40.800 0.002 0.000 0.953 232 D HN 0.476 nan 8.370 nan 0.000 0.478 233 Q N -0.095 119.705 119.800 0.001 0.000 2.049 233 Q HA -0.073 4.260 4.340 -0.012 0.000 0.198 233 Q C 2.259 178.257 176.000 -0.003 0.000 0.971 233 Q CA 0.821 56.623 55.803 -0.002 0.000 0.833 233 Q CB 0.072 28.810 28.738 0.000 0.000 0.896 233 Q HN 0.188 nan 8.270 nan 0.000 0.434 234 V N 0.715 120.629 119.914 0.000 0.000 2.358 234 V HA -0.250 3.863 4.120 -0.012 0.000 0.246 234 V C 2.195 178.288 176.094 -0.001 0.000 1.047 234 V CA 2.144 64.446 62.300 0.003 0.000 1.035 234 V CB -0.929 30.899 31.823 0.008 0.000 0.658 234 V HN 0.451 nan 8.190 nan 0.000 0.452 235 T N -0.043 114.504 114.554 -0.010 0.000 2.665 235 T HA -0.254 4.089 4.350 -0.012 0.000 0.268 235 T C 1.615 176.289 174.700 -0.043 0.000 1.035 235 T CA 1.958 64.034 62.100 -0.040 0.000 1.151 235 T CB -0.460 68.381 68.868 -0.045 0.000 0.862 235 T HN 0.458 nan 8.240 nan 0.000 0.438 236 D N 0.704 121.087 120.400 -0.028 0.000 2.144 236 D HA 0.011 4.644 4.640 -0.012 0.000 0.199 236 D C 2.045 178.334 176.300 -0.018 0.000 0.984 236 D CA 0.877 54.862 54.000 -0.025 0.000 0.834 236 D CB -0.348 40.442 40.800 -0.017 0.000 0.955 236 D HN 0.380 nan 8.370 nan 0.000 0.465 237 M N -0.615 118.979 119.600 -0.010 0.000 2.159 237 M HA -0.082 4.391 4.480 -0.012 0.000 0.263 237 M C 2.157 178.458 176.300 0.002 0.000 1.063 237 M CA 1.188 56.486 55.300 -0.003 0.000 1.110 237 M CB -0.086 32.515 32.600 0.001 0.000 1.374 237 M HN 0.020 nan 8.290 nan 0.000 0.411 238 M N -0.433 119.168 119.600 0.001 0.000 2.193 238 M HA -0.104 4.369 4.480 -0.012 0.000 0.265 238 M C 2.259 178.552 176.300 -0.013 0.000 1.071 238 M CA 1.337 56.645 55.300 0.014 0.000 1.140 238 M CB -0.495 32.120 32.600 0.024 0.000 1.369 238 M HN 0.328 nan 8.290 nan 0.000 0.423 239 V N -1.771 118.116 119.914 -0.045 0.000 2.667 239 V HA -0.011 4.102 4.120 -0.012 0.000 0.252 239 V C 2.329 178.405 176.094 -0.030 0.000 1.065 239 V CA 1.453 63.721 62.300 -0.053 0.000 1.083 239 V CB -1.550 30.229 31.823 -0.074 0.000 0.692 239 V HN 0.326 nan 8.190 nan 0.000 0.468 240 A N 1.486 124.294 122.820 -0.020 0.000 1.877 240 A HA -0.153 4.160 4.320 -0.012 0.000 0.216 240 A C 1.913 179.495 177.584 -0.004 0.000 1.186 240 A CA 2.009 54.039 52.037 -0.012 0.000 0.620 240 A CB -0.826 18.169 19.000 -0.008 0.000 0.822 240 A HN 0.646 nan 8.150 nan 0.000 0.443 241 N N 0.573 119.275 118.700 0.002 0.000 2.362 241 N HA -0.010 4.723 4.740 -0.012 0.000 0.211 241 N C 1.295 176.816 175.510 0.017 0.000 1.170 241 N CA 0.799 53.856 53.050 0.011 0.000 0.828 241 N CB 0.112 38.609 38.487 0.017 0.000 1.034 241 N HN 0.633 nan 8.380 nan 0.000 0.475 242 S N -0.877 114.828 115.700 0.009 0.000 2.442 242 S HA -0.058 4.405 4.470 -0.012 0.000 0.236 242 S C 1.999 176.611 174.600 0.021 0.000 1.007 242 S CA 0.682 58.889 58.200 0.013 0.000 0.965 242 S CB -0.059 63.133 63.200 -0.012 0.000 0.773 242 S HN 0.109 nan 8.310 nan 0.000 0.504 243 S N 2.235 117.945 115.700 0.017 0.000 2.338 243 S HA 0.054 4.517 4.470 -0.012 0.000 0.218 243 S C 1.031 175.651 174.600 0.034 0.000 1.032 243 S CA 0.889 59.102 58.200 0.022 0.000 0.999 243 S CB -0.433 62.776 63.200 0.016 0.000 0.905 243 S HN 0.565 nan 8.310 nan 0.000 0.439 244 N N 1.481 120.200 118.700 0.032 0.000 2.898 244 N HA 0.318 5.051 4.740 -0.012 0.000 0.245 244 N C -1.539 173.989 175.510 0.031 0.000 1.185 244 N CA -0.272 52.798 53.050 0.034 0.000 0.879 244 N CB 0.501 39.007 38.487 0.031 0.000 1.157 244 N HN 0.112 nan 8.380 nan 0.000 0.503 245 L N 3.299 124.547 121.223 0.041 0.000 2.305 245 L HA 0.553 4.886 4.340 -0.012 0.000 0.281 245 L C -0.480 176.409 176.870 0.032 0.000 1.085 245 L CA -0.056 54.813 54.840 0.048 0.000 0.813 245 L CB 0.577 42.687 42.059 0.087 0.000 1.157 245 L HN 0.306 nan 8.230 nan 0.000 0.436 246 I N 6.581 127.163 120.570 0.021 0.000 2.448 246 I HA 0.316 4.479 4.170 -0.012 0.000 0.281 246 I C -0.746 175.369 176.117 -0.004 0.000 1.027 246 I CA -0.538 60.765 61.300 0.005 0.000 1.111 246 I CB 1.286 39.288 38.000 0.003 0.000 1.236 246 I HN 0.374 nan 8.210 nan 0.000 0.452 247 I N 4.754 125.310 120.570 -0.024 0.000 2.428 247 I HA 0.349 4.512 4.170 -0.012 0.000 0.296 247 I C 0.393 176.479 176.117 -0.051 0.000 0.985 247 I CA -0.306 60.968 61.300 -0.043 0.000 1.260 247 I CB 1.541 39.487 38.000 -0.091 0.000 1.389 247 I HN 0.439 nan 8.210 nan 0.000 0.484 248 T N 5.846 120.366 114.554 -0.057 0.000 2.770 248 T HA 0.614 4.957 4.350 -0.012 0.000 0.283 248 T C -0.025 174.601 174.700 -0.122 0.000 0.988 248 T CA -0.557 61.507 62.100 -0.061 0.000 0.957 248 T CB 1.633 70.480 68.868 -0.034 0.000 0.930 248 T HN 0.473 nan 8.240 nan 0.000 0.443 249 V N 0.744 120.590 119.914 -0.114 0.000 3.001 249 V HA 0.721 4.834 4.120 -0.012 0.000 0.314 249 V C -0.536 175.471 176.094 -0.145 0.000 1.099 249 V CA -1.402 60.804 62.300 -0.155 0.000 0.989 249 V CB 2.096 33.853 31.823 -0.111 0.000 1.040 249 V HN 0.740 nan 8.190 nan 0.000 0.434 250 K N 2.910 123.208 120.400 -0.170 0.000 2.292 250 K HA 0.537 4.850 4.320 -0.012 0.000 0.270 250 K C -2.693 173.916 176.600 0.014 0.000 1.062 250 K CA -2.010 54.255 56.287 -0.036 0.000 0.916 250 K CB 1.167 33.632 32.500 -0.058 0.000 1.166 250 K HN 0.567 nan 8.250 nan 0.000 0.458 251 P HA -0.070 nan 4.420 nan 0.000 0.265 251 P C 0.056 177.390 177.300 0.057 0.000 1.193 251 P CA 0.135 63.257 63.100 0.037 0.000 0.765 251 P CB 1.096 32.815 31.700 0.032 0.000 0.823 252 A N 2.647 125.506 122.820 0.065 0.000 1.927 252 A HA -0.161 4.152 4.320 -0.012 0.000 0.220 252 A C 1.296 178.912 177.584 0.053 0.000 1.185 252 A CA 2.287 54.369 52.037 0.075 0.000 0.639 252 A CB -1.664 17.375 19.000 0.065 0.000 0.820 252 A HN 0.718 nan 8.150 nan 0.000 0.451 253 N N 0.000 118.724 118.700 0.039 0.000 1.763 253 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 253 N CA 0.000 53.068 53.050 0.030 0.000 0.885 253 N CB 0.000 38.500 38.487 0.022 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667