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 1rzx_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 0.000 176.555 176.600 -0.075 0.000 1.382 156 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 156 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 157 T N -0.649 113.854 114.554 -0.085 0.000 3.113 157 T HA 0.121 4.471 4.350 0.000 0.000 0.256 157 T C 0.559 175.329 174.700 0.116 0.000 1.131 157 T CA 0.481 62.589 62.100 0.014 0.000 1.074 157 T CB -0.481 68.408 68.868 0.034 0.000 0.944 157 T HN 0.453 nan 8.240 nan 0.000 0.516 158 H N 1.230 120.288 119.070 -0.020 0.000 2.790 158 H HA 0.414 4.970 4.556 0.000 0.000 0.358 158 H C 0.365 175.676 175.328 -0.028 0.000 1.103 158 H CA -0.651 55.381 56.048 -0.028 0.000 1.426 158 H CB 0.649 30.394 29.762 -0.029 0.000 1.424 158 H HN 0.123 nan 8.280 nan 0.000 0.599 159 R N 2.281 122.826 120.500 0.074 0.000 2.532 159 R HA 0.275 4.615 4.340 0.000 0.000 0.297 159 R C -1.058 175.232 176.300 -0.017 0.000 0.984 159 R CA -0.868 55.243 56.100 0.018 0.000 0.884 159 R CB 1.109 31.407 30.300 -0.004 0.000 1.182 159 R HN 0.700 nan 8.270 nan 0.000 0.442 160 R N 3.056 123.549 120.500 -0.011 0.000 2.229 160 R HA 0.362 4.702 4.340 0.000 0.000 0.328 160 R C -0.718 175.560 176.300 -0.036 0.000 1.009 160 R CA -0.660 55.424 56.100 -0.027 0.000 0.864 160 R CB 1.861 32.154 30.300 -0.012 0.000 1.085 160 R HN 0.239 nan 8.270 nan 0.000 0.453 161 V N 3.812 123.693 119.914 -0.055 0.000 2.459 161 V HA 0.387 4.507 4.120 0.000 0.000 0.295 161 V C -0.001 176.063 176.094 -0.050 0.000 1.029 161 V CA -0.893 61.370 62.300 -0.061 0.000 0.874 161 V CB 1.793 33.558 31.823 -0.097 0.000 0.985 161 V HN 0.647 nan 8.190 nan 0.000 0.438 162 R N 4.545 125.022 120.500 -0.039 0.000 2.295 162 R HA 0.644 4.984 4.340 0.000 0.000 0.324 162 R C -1.384 174.897 176.300 -0.032 0.000 0.968 162 R CA -0.486 55.596 56.100 -0.030 0.000 0.837 162 R CB 0.952 31.238 30.300 -0.023 0.000 1.133 162 R HN 0.737 nan 8.270 nan 0.000 0.450 163 L N 6.107 127.316 121.223 -0.025 0.000 2.277 163 L HA 0.361 4.701 4.340 0.000 0.000 0.284 163 L C -0.643 176.197 176.870 -0.051 0.000 1.028 163 L CA -0.998 53.828 54.840 -0.023 0.000 0.835 163 L CB 1.378 43.448 42.059 0.019 0.000 1.215 163 L HN 0.505 nan 8.230 nan 0.000 0.425 164 L N 5.167 126.340 121.223 -0.084 0.000 2.356 164 L HA 0.244 4.584 4.340 0.000 0.000 0.282 164 L C 0.277 176.967 176.870 -0.300 0.000 1.132 164 L CA 0.328 55.069 54.840 -0.164 0.000 0.923 164 L CB 0.151 42.124 42.059 -0.143 0.000 1.278 164 L HN 0.443 nan 8.230 nan 0.000 0.436 165 K N 2.296 122.545 120.400 -0.252 0.000 2.118 165 K HA 0.268 4.588 4.320 0.000 0.000 0.264 165 K C 0.124 176.505 176.600 -0.365 0.000 1.000 165 K CA -0.432 55.707 56.287 -0.247 0.000 0.929 165 K CB 0.752 33.195 32.500 -0.095 0.000 1.021 165 K HN 0.613 nan 8.250 nan 0.000 0.463 166 H N 1.154 120.227 119.070 0.005 0.000 2.408 166 H HA 0.124 4.680 4.556 0.000 0.000 0.271 166 H C 0.394 175.721 175.328 -0.001 0.000 0.957 166 H CA 0.264 56.313 56.048 0.002 0.000 1.170 166 H CB 0.172 29.935 29.762 0.003 0.000 1.458 166 H HN 0.714 nan 8.280 nan 0.000 0.491 167 G N 1.553 110.424 108.800 0.119 0.000 2.354 167 G HA2 0.166 4.126 3.960 0.000 0.000 0.266 167 G HA3 0.166 4.126 3.960 0.000 0.000 0.266 167 G C 1.020 175.936 174.900 0.026 0.000 1.242 167 G CA 0.386 45.522 45.100 0.060 0.000 0.923 167 G HN 0.364 nan 8.290 nan 0.000 0.476 168 S N 1.583 117.295 115.700 0.020 0.000 2.423 168 S HA -0.157 4.313 4.470 0.000 0.000 0.231 168 S C 1.493 176.088 174.600 -0.007 0.000 1.014 168 S CA 1.505 59.707 58.200 0.004 0.000 0.965 168 S CB 0.053 63.256 63.200 0.005 0.000 0.785 168 S HN 0.555 nan 8.310 nan 0.000 0.495 169 D N 1.027 121.424 120.400 -0.005 0.000 2.338 169 D HA 0.142 4.782 4.640 0.000 0.000 0.208 169 D C 0.677 176.965 176.300 -0.021 0.000 0.997 169 D CA 0.269 54.260 54.000 -0.014 0.000 0.880 169 D CB -0.003 40.792 40.800 -0.009 0.000 0.980 169 D HN 0.394 nan 8.370 nan 0.000 0.509 170 K N 1.578 121.971 120.400 -0.011 0.000 2.412 170 K HA 0.105 4.425 4.320 0.000 0.000 0.281 170 K C -2.320 174.259 176.600 -0.034 0.000 1.027 170 K CA -1.268 55.011 56.287 -0.015 0.000 0.989 170 K CB 0.736 33.239 32.500 0.006 0.000 0.935 170 K HN 0.038 nan 8.250 nan 0.000 0.475 171 P HA 0.017 nan 4.420 nan 0.000 0.276 171 P C 0.579 177.837 177.300 -0.070 0.000 1.261 171 P CA -0.228 62.813 63.100 -0.099 0.000 0.800 171 P CB 0.692 32.297 31.700 -0.157 0.000 1.066 172 L N -0.359 120.808 121.223 -0.093 0.000 2.191 172 L HA -0.029 4.311 4.340 0.000 0.000 0.212 172 L C 1.728 178.671 176.870 0.122 0.000 1.103 172 L CA 1.711 56.569 54.840 0.029 0.000 0.769 172 L CB -1.130 40.972 42.059 0.072 0.000 0.908 172 L HN 0.795 nan 8.230 nan 0.000 0.438 173 G N -0.334 108.470 108.800 0.008 0.000 2.135 173 G HA2 -0.242 3.718 3.960 0.000 0.000 0.183 173 G HA3 -0.242 3.718 3.960 0.000 0.000 0.183 173 G C -0.048 174.969 174.900 0.194 0.000 1.004 173 G CA -0.063 45.082 45.100 0.075 0.000 0.677 173 G HN 0.359 nan 8.290 nan 0.000 0.512 174 F N -1.803 118.073 119.950 -0.122 0.000 2.662 174 F HA 0.842 5.370 4.527 0.001 0.000 0.312 174 F C -0.822 174.897 175.800 -0.135 0.000 1.113 174 F CA -2.520 55.456 58.000 -0.039 0.000 0.951 174 F CB 1.008 40.022 39.000 0.022 0.000 1.344 174 F HN -0.030 nan 8.300 nan 0.000 0.462 175 Y N 2.318 122.708 120.300 0.151 0.000 2.468 175 Y HA 0.729 5.279 4.550 -0.001 0.000 0.342 175 Y C 0.165 176.152 175.900 0.145 0.000 1.021 175 Y CA -1.218 56.907 58.100 0.042 0.000 1.079 175 Y CB 2.019 40.507 38.460 0.046 0.000 1.226 175 Y HN 0.698 nan 8.280 nan 0.000 0.460 176 I N 0.594 121.302 120.570 0.230 0.000 2.846 176 I HA 0.858 5.028 4.170 0.000 0.000 0.307 176 I C -0.877 175.343 176.117 0.172 0.000 1.053 176 I CA -1.223 60.208 61.300 0.217 0.000 1.050 176 I CB 2.542 40.643 38.000 0.168 0.000 1.239 176 I HN 0.721 nan 8.210 nan 0.000 0.439 177 R N 1.171 121.778 120.500 0.178 0.000 2.831 177 R HA 0.556 4.896 4.340 0.000 0.000 0.266 177 R C -1.591 174.812 176.300 0.171 0.000 1.051 177 R CA -0.892 55.291 56.100 0.140 0.000 0.943 177 R CB 1.219 31.583 30.300 0.106 0.000 1.228 177 R HN 0.477 nan 8.270 nan 0.000 0.467 178 D N -0.686 119.789 120.400 0.125 0.000 2.304 178 D HA 0.549 5.189 4.640 0.000 0.000 0.247 178 D C -0.126 176.257 176.300 0.138 0.000 1.089 178 D CA 0.397 54.481 54.000 0.140 0.000 0.910 178 D CB 1.784 42.633 40.800 0.081 0.000 1.199 178 D HN 0.710 nan 8.370 nan 0.000 0.426 179 G N -0.277 108.650 108.800 0.213 0.000 2.706 179 G HA2 0.580 4.540 3.960 0.000 0.000 0.307 179 G HA3 0.580 4.540 3.960 0.000 0.000 0.307 179 G C -1.299 173.682 174.900 0.135 0.000 1.307 179 G CA -0.442 44.661 45.100 0.006 0.000 0.790 179 G HN 0.361 nan 8.290 nan 0.000 0.503 180 T N 0.388 114.943 114.554 0.002 0.000 2.900 180 T HA 0.685 5.035 4.350 0.000 0.000 0.295 180 T C -0.521 174.319 174.700 0.234 0.000 1.044 180 T CA -0.385 61.785 62.100 0.118 0.000 0.995 180 T CB 1.555 70.433 68.868 0.017 0.000 1.072 180 T HN 1.201 nan 8.240 nan 0.000 0.473 181 S N 0.390 116.240 115.700 0.250 0.000 2.594 181 S HA 0.516 4.986 4.470 0.000 0.000 0.296 181 S C -0.078 174.599 174.600 0.127 0.000 1.124 181 S CA -0.919 57.431 58.200 0.250 0.000 1.011 181 S CB 1.116 64.462 63.200 0.243 0.000 1.016 181 S HN 0.765 nan 8.310 nan 0.000 0.485 182 V N 1.191 121.165 119.914 0.100 0.000 2.096 182 V HA 0.455 4.575 4.120 0.000 0.000 0.259 182 V C 0.455 176.584 176.094 0.059 0.000 1.420 182 V CA -0.783 61.555 62.300 0.064 0.000 1.336 182 V CB -1.458 30.394 31.823 0.047 0.000 1.394 182 V HN 0.796 nan 8.190 nan 0.000 0.494 183 R N 1.679 122.214 120.500 0.059 0.000 2.615 183 R HA 0.550 4.890 4.340 0.000 0.000 0.270 183 R C 0.233 176.553 176.300 0.034 0.000 1.081 183 R CA -0.340 55.790 56.100 0.049 0.000 1.154 183 R CB 1.625 31.956 30.300 0.051 0.000 1.063 183 R HN 0.685 nan 8.270 nan 0.000 0.519 184 V N -0.864 119.066 119.914 0.027 0.000 3.003 184 V HA 0.426 4.546 4.120 0.000 0.000 0.305 184 V C 0.248 176.351 176.094 0.015 0.000 1.078 184 V CA -0.146 62.165 62.300 0.017 0.000 1.083 184 V CB 1.348 33.177 31.823 0.010 0.000 1.039 184 V HN 0.857 nan 8.190 nan 0.000 0.481 185 T N 1.171 115.732 114.554 0.011 0.000 2.598 185 T HA 0.722 5.072 4.350 0.000 0.000 0.289 185 T C 0.959 175.663 174.700 0.006 0.000 1.056 185 T CA -0.045 62.061 62.100 0.010 0.000 1.088 185 T CB 1.043 69.918 68.868 0.012 0.000 1.519 185 T HN 0.947 nan 8.240 nan 0.000 0.488 186 A N 0.917 123.741 122.820 0.006 0.000 1.843 186 A HA 0.067 4.387 4.320 0.000 0.000 0.213 186 A C 2.292 179.879 177.584 0.004 0.000 1.202 186 A CA 1.818 53.857 52.037 0.004 0.000 0.607 186 A CB -1.241 17.761 19.000 0.004 0.000 0.847 186 A HN 0.896 nan 8.150 nan 0.000 0.445 187 S N -1.441 114.263 115.700 0.006 0.000 2.507 187 S HA 0.407 4.877 4.470 0.000 0.000 0.235 187 S C 1.048 175.652 174.600 0.006 0.000 0.988 187 S CA 0.963 59.167 58.200 0.006 0.000 0.944 187 S CB -0.647 62.557 63.200 0.006 0.000 0.762 187 S HN 2.010 nan 8.310 nan 0.000 0.526 188 G N 0.310 109.114 108.800 0.007 0.000 2.331 188 G HA2 0.093 4.053 3.960 0.000 0.000 0.402 188 G HA3 0.093 4.053 3.960 0.000 0.000 0.402 188 G C -1.075 173.832 174.900 0.011 0.000 1.275 188 G CA -0.793 44.312 45.100 0.008 0.000 1.003 188 G HN 0.374 nan 8.290 nan 0.000 0.500 189 L N 0.745 121.976 121.223 0.013 0.000 2.525 189 L HA 0.423 4.763 4.340 0.000 0.000 0.278 189 L C 0.724 177.605 176.870 0.018 0.000 1.218 189 L CA 0.667 55.518 54.840 0.017 0.000 0.878 189 L CB 0.622 42.692 42.059 0.018 0.000 1.127 189 L HN 0.718 nan 8.230 nan 0.000 0.492 190 E N 2.999 123.213 120.200 0.023 0.000 2.331 190 E HA 0.327 4.677 4.350 0.000 0.000 0.275 190 E C -1.291 175.328 176.600 0.031 0.000 0.895 190 E CA -0.909 55.505 56.400 0.023 0.000 0.753 190 E CB 1.725 31.438 29.700 0.021 0.000 1.216 190 E HN 0.403 nan 8.360 nan 0.000 0.434 191 K N 2.469 122.887 120.400 0.030 0.000 2.218 191 K HA 0.268 4.588 4.320 0.000 0.000 0.276 191 K C -0.527 176.098 176.600 0.042 0.000 1.022 191 K CA -0.046 56.264 56.287 0.039 0.000 0.946 191 K CB 1.120 33.638 32.500 0.031 0.000 1.000 191 K HN 0.423 nan 8.250 nan 0.000 0.468 192 Q N 1.773 121.608 119.800 0.057 0.000 2.418 192 Q HA 0.328 4.668 4.340 0.000 0.000 0.282 192 Q C -2.685 173.363 176.000 0.079 0.000 1.044 192 Q CA -2.248 53.588 55.803 0.056 0.000 0.813 192 Q CB 2.033 30.800 28.738 0.048 0.000 1.428 192 Q HN 0.331 nan 8.270 nan 0.000 0.402 193 P HA 0.291 nan 4.420 nan 0.000 0.270 193 P C -0.590 176.777 177.300 0.112 0.000 1.223 193 P CA 0.012 63.166 63.100 0.090 0.000 0.785 193 P CB 0.567 32.303 31.700 0.061 0.000 0.923 194 G N 0.349 109.253 108.800 0.173 0.000 2.576 194 G HA2 0.551 4.511 3.960 0.000 0.000 0.290 194 G HA3 0.551 4.511 3.960 0.000 0.000 0.290 194 G C -1.990 173.003 174.900 0.156 0.000 1.442 194 G CA -0.437 44.736 45.100 0.120 0.000 0.792 194 G HN 0.293 nan 8.290 nan 0.000 0.491 195 I N 0.351 120.870 120.570 -0.084 0.000 2.404 195 I HA 0.635 4.805 4.170 0.000 0.000 0.293 195 I C -0.993 175.004 176.117 -0.201 0.000 0.992 195 I CA -0.801 60.502 61.300 0.005 0.000 1.149 195 I CB 1.115 39.105 38.000 -0.017 0.000 1.315 195 I HN 0.279 nan 8.210 nan 0.000 0.446 196 F N 4.928 124.904 119.950 0.044 0.000 2.603 196 F HA 0.534 5.061 4.527 -0.001 0.000 0.317 196 F C 0.339 176.189 175.800 0.083 0.000 1.066 196 F CA -0.836 57.191 58.000 0.046 0.000 0.941 196 F CB 1.482 40.501 39.000 0.032 0.000 1.291 196 F HN 0.144 nan 8.300 nan 0.000 0.472 197 I N 1.828 122.556 120.570 0.264 0.000 2.396 197 I HA 0.100 4.270 4.170 0.000 0.000 0.289 197 I C 0.952 177.199 176.117 0.217 0.000 1.056 197 I CA 0.096 61.540 61.300 0.241 0.000 1.365 197 I CB 1.328 39.412 38.000 0.139 0.000 1.407 197 I HN 0.803 nan 8.210 nan 0.000 0.509 198 S N 6.899 122.728 115.700 0.214 0.000 2.404 198 S HA 0.096 4.566 4.470 0.000 0.000 0.223 198 S C 0.657 175.318 174.600 0.102 0.000 1.040 198 S CA -0.067 58.210 58.200 0.128 0.000 0.957 198 S CB 0.227 63.482 63.200 0.091 0.000 0.826 198 S HN 0.803 nan 8.310 nan 0.000 0.491 199 R N -0.654 119.950 120.500 0.174 0.000 2.712 199 R HA 0.643 4.984 4.340 0.000 0.000 0.272 199 R C -2.031 174.460 176.300 0.319 0.000 1.032 199 R CA -1.032 55.162 56.100 0.156 0.000 0.874 199 R CB 0.589 30.891 30.300 0.004 0.000 1.256 199 R HN 0.171 nan 8.270 nan 0.000 0.468 200 L N 1.311 122.676 121.223 0.236 0.000 2.334 200 L HA 0.556 4.896 4.340 0.000 0.000 0.276 200 L C -0.221 176.798 176.870 0.249 0.000 1.014 200 L CA -1.578 53.413 54.840 0.252 0.000 0.815 200 L CB 2.116 44.262 42.059 0.146 0.000 1.268 200 L HN 0.351 nan 8.230 nan 0.000 0.428 201 V N 3.967 124.027 119.914 0.244 0.000 2.508 201 V HA 0.131 4.251 4.120 0.000 0.000 0.281 201 V C -1.748 174.420 176.094 0.122 0.000 1.041 201 V CA -1.283 61.136 62.300 0.199 0.000 1.016 201 V CB 0.648 32.541 31.823 0.117 0.000 0.984 201 V HN 0.619 nan 8.190 nan 0.000 0.478 202 P HA 0.085 nan 4.420 nan 0.000 0.264 202 P C 0.894 178.228 177.300 0.057 0.000 1.193 202 P CA 1.122 64.263 63.100 0.068 0.000 0.763 202 P CB 0.768 32.502 31.700 0.056 0.000 0.810 203 G N 2.145 110.974 108.800 0.048 0.000 2.189 203 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 203 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 203 G C 0.551 175.477 174.900 0.043 0.000 0.975 203 G CA 0.038 45.163 45.100 0.041 0.000 0.644 203 G HN 0.910 nan 8.290 nan 0.000 0.537 204 G N -1.090 107.742 108.800 0.054 0.000 2.562 204 G HA2 0.571 4.531 3.960 0.000 0.000 0.275 204 G HA3 0.571 4.531 3.960 0.000 0.000 0.275 204 G C 1.132 176.065 174.900 0.055 0.000 1.196 204 G CA 0.087 45.219 45.100 0.054 0.000 0.908 204 G HN 0.832 nan 8.290 nan 0.000 0.524 205 L N 1.631 122.886 121.223 0.054 0.000 1.990 205 L HA -0.118 4.222 4.340 0.000 0.000 0.213 205 L C 3.020 179.919 176.870 0.050 0.000 1.072 205 L CA 3.045 57.914 54.840 0.048 0.000 0.755 205 L CB -0.876 41.208 42.059 0.041 0.000 0.889 205 L HN 0.606 nan 8.230 nan 0.000 0.432 206 A N -0.837 122.033 122.820 0.083 0.000 1.873 206 A HA -0.335 3.985 4.320 0.000 0.000 0.218 206 A C 2.353 179.949 177.584 0.018 0.000 1.193 206 A CA 2.154 54.219 52.037 0.047 0.000 0.629 206 A CB -0.954 18.112 19.000 0.109 0.000 0.826 206 A HN 0.667 nan 8.150 nan 0.000 0.447 207 E N 0.188 120.416 120.200 0.047 0.000 2.077 207 E HA -0.196 4.154 4.350 0.000 0.000 0.193 207 E C 2.196 178.810 176.600 0.023 0.000 0.989 207 E CA 1.646 58.067 56.400 0.035 0.000 0.800 207 E CB -0.161 29.571 29.700 0.052 0.000 0.746 207 E HN 0.761 nan 8.360 nan 0.000 0.452 208 S N -0.045 115.671 115.700 0.027 0.000 2.383 208 S HA -0.215 4.255 4.470 0.000 0.000 0.229 208 S C 2.233 176.840 174.600 0.012 0.000 1.030 208 S CA 1.876 60.089 58.200 0.022 0.000 1.002 208 S CB -1.081 62.136 63.200 0.028 0.000 0.829 208 S HN 0.485 nan 8.310 nan 0.000 0.467 209 T N -1.598 112.958 114.554 0.004 0.000 2.821 209 T HA 0.248 4.598 4.350 0.000 0.000 0.267 209 T C 1.878 176.572 174.700 -0.011 0.000 1.046 209 T CA 1.379 63.476 62.100 -0.006 0.000 1.139 209 T CB -1.346 67.510 68.868 -0.021 0.000 0.871 209 T HN 1.474 nan 8.240 nan 0.000 0.454 210 G N 0.950 109.743 108.800 -0.012 0.000 2.153 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 210 G C 0.610 175.495 174.900 -0.024 0.000 0.994 210 G CA 0.534 45.626 45.100 -0.013 0.000 0.698 210 G HN 0.590 nan 8.290 nan 0.000 0.521 211 L N -1.142 120.057 121.223 -0.040 0.000 2.556 211 L HA 0.438 4.778 4.340 0.000 0.000 0.226 211 L C 1.193 178.017 176.870 -0.076 0.000 1.089 211 L CA 0.206 55.016 54.840 -0.051 0.000 0.864 211 L CB 0.153 42.179 42.059 -0.055 0.000 1.067 211 L HN 0.167 nan 8.230 nan 0.000 0.477 212 L N 0.068 121.232 121.223 -0.098 0.000 2.334 212 L HA 0.775 5.115 4.340 0.000 0.000 0.276 212 L C -0.303 176.520 176.870 -0.079 0.000 1.014 212 L CA -0.422 54.336 54.840 -0.137 0.000 0.815 212 L CB 1.831 43.729 42.059 -0.268 0.000 1.268 212 L HN -0.087 nan 8.230 nan 0.000 0.428 213 A N 2.109 124.895 122.820 -0.057 0.000 2.566 213 A HA 0.730 5.050 4.320 0.000 0.000 0.292 213 A C -0.778 176.816 177.584 0.017 0.000 1.112 213 A CA -0.591 51.440 52.037 -0.011 0.000 0.707 213 A CB 1.518 20.517 19.000 -0.002 0.000 1.302 213 A HN 0.309 nan 8.150 nan 0.000 0.409 214 V N 1.967 121.905 119.914 0.040 0.000 2.788 214 V HA 0.040 4.160 4.120 0.000 0.000 0.307 214 V C 1.138 177.277 176.094 0.075 0.000 1.069 214 V CA 1.655 63.994 62.300 0.064 0.000 1.173 214 V CB -0.012 31.841 31.823 0.050 0.000 0.925 214 V HN 1.107 nan 8.190 nan 0.000 0.492 215 N N 0.360 119.132 118.700 0.120 0.000 2.965 215 N HA -0.152 4.588 4.740 0.000 0.000 0.232 215 N C -0.244 175.424 175.510 0.264 0.000 0.913 215 N CA 0.742 53.897 53.050 0.176 0.000 0.981 215 N CB -0.549 37.991 38.487 0.089 0.000 1.077 215 N HN 0.789 nan 8.380 nan 0.000 0.589 216 D N 1.597 122.084 120.400 0.145 0.000 2.399 216 D HA 0.088 4.728 4.640 0.000 0.000 0.241 216 D C 0.270 176.575 176.300 0.008 0.000 1.133 216 D CA 0.605 54.641 54.000 0.061 0.000 0.890 216 D CB 0.600 41.386 40.800 -0.023 0.000 1.201 216 D HN 0.137 nan 8.370 nan 0.000 0.432 217 E N 1.119 121.218 120.200 -0.168 0.000 2.156 217 E HA 0.283 4.633 4.350 0.000 0.000 0.279 217 E C -0.984 175.386 176.600 -0.384 0.000 0.965 217 E CA -0.776 55.289 56.400 -0.559 0.000 0.789 217 E CB 1.084 30.350 29.700 -0.724 0.000 1.098 217 E HN 0.100 nan 8.360 nan 0.000 0.397 218 V N 6.910 126.613 119.914 -0.352 0.000 2.470 218 V HA 0.007 4.127 4.120 0.000 0.000 0.276 218 V C 1.144 177.092 176.094 -0.244 0.000 1.040 218 V CA -0.069 62.098 62.300 -0.221 0.000 1.008 218 V CB 0.740 32.500 31.823 -0.106 0.000 0.990 218 V HN 0.755 nan 8.190 nan 0.000 0.477 219 I N 3.313 123.735 120.570 -0.247 0.000 2.810 219 I HA 0.210 4.380 4.170 0.000 0.000 0.262 219 I C 0.966 176.997 176.117 -0.143 0.000 1.131 219 I CA 0.855 62.009 61.300 -0.243 0.000 1.453 219 I CB -0.149 37.593 38.000 -0.430 0.000 1.161 219 I HN 0.848 nan 8.210 nan 0.000 0.444 220 E N 0.227 120.355 120.200 -0.120 0.000 2.412 220 E HA 0.534 4.884 4.350 0.000 0.000 0.279 220 E C -1.570 175.003 176.600 -0.045 0.000 0.984 220 E CA -0.655 55.706 56.400 -0.065 0.000 0.788 220 E CB 2.667 32.339 29.700 -0.046 0.000 1.277 220 E HN -0.216 nan 8.360 nan 0.000 0.455 221 V N 2.304 122.204 119.914 -0.023 0.000 2.376 221 V HA 0.243 4.363 4.120 0.000 0.000 0.287 221 V C -0.409 175.680 176.094 -0.007 0.000 1.015 221 V CA -0.833 61.462 62.300 -0.008 0.000 0.834 221 V CB 0.457 32.282 31.823 0.003 0.000 1.001 221 V HN 0.902 nan 8.190 nan 0.000 0.428 222 N N 4.326 123.022 118.700 -0.007 0.000 2.714 222 N HA -0.211 4.529 4.740 0.000 0.000 0.252 222 N C 1.138 176.645 175.510 -0.006 0.000 1.014 222 N CA 1.517 54.563 53.050 -0.006 0.000 0.735 222 N CB -0.883 37.602 38.487 -0.003 0.000 0.924 222 N HN 1.393 nan 8.380 nan 0.000 0.540 223 G N -2.092 106.703 108.800 -0.007 0.000 2.225 223 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 223 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 223 G C 0.023 174.920 174.900 -0.004 0.000 0.988 223 G CA 0.275 45.373 45.100 -0.004 0.000 0.625 223 G HN 0.399 nan 8.290 nan 0.000 0.527 224 I N 1.786 122.352 120.570 -0.007 0.000 2.321 224 I HA 0.399 4.569 4.170 0.000 0.000 0.291 224 I C 0.475 176.584 176.117 -0.013 0.000 0.998 224 I CA -1.131 60.165 61.300 -0.007 0.000 1.227 224 I CB 1.113 39.109 38.000 -0.006 0.000 1.368 224 I HN 0.159 nan 8.210 nan 0.000 0.466 225 E N 3.447 123.640 120.200 -0.011 0.000 2.392 225 E HA 0.069 4.419 4.350 0.000 0.000 0.264 225 E C 1.083 177.672 176.600 -0.019 0.000 1.024 225 E CA -0.132 56.257 56.400 -0.019 0.000 0.903 225 E CB 1.346 31.041 29.700 -0.009 0.000 0.963 225 E HN 0.538 nan 8.360 nan 0.000 0.432 226 V N 0.352 120.248 119.914 -0.030 0.000 3.649 226 V HA 0.303 4.423 4.120 0.000 0.000 0.275 226 V C 0.763 176.846 176.094 -0.017 0.000 1.281 226 V CA 0.096 62.382 62.300 -0.024 0.000 1.143 226 V CB -0.446 31.357 31.823 -0.032 0.000 0.892 226 V HN 0.592 nan 8.190 nan 0.000 0.441 227 A N 1.124 123.934 122.820 -0.018 0.000 2.567 227 A HA 0.448 4.768 4.320 0.000 0.000 0.240 227 A C 1.695 179.280 177.584 0.002 0.000 1.053 227 A CA 0.895 52.928 52.037 -0.007 0.000 0.755 227 A CB -0.891 18.107 19.000 -0.003 0.000 0.978 227 A HN 2.026 nan 8.150 nan 0.000 0.507 228 G N 1.790 110.595 108.800 0.008 0.000 2.179 228 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 228 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 228 G C 0.245 175.151 174.900 0.010 0.000 0.977 228 G CA 0.818 45.924 45.100 0.011 0.000 0.641 228 G HN 0.866 nan 8.290 nan 0.000 0.533 229 K N 0.806 121.211 120.400 0.009 0.000 2.123 229 K HA 0.608 4.928 4.320 0.000 0.000 0.248 229 K C 0.845 177.453 176.600 0.015 0.000 0.969 229 K CA -0.012 56.281 56.287 0.009 0.000 0.882 229 K CB 1.276 33.778 32.500 0.004 0.000 1.080 229 K HN 0.294 nan 8.250 nan 0.000 0.441 230 T N -1.313 113.249 114.554 0.014 0.000 2.847 230 T HA 0.104 4.454 4.350 0.000 0.000 0.279 230 T C 1.185 175.898 174.700 0.020 0.000 0.984 230 T CA -0.741 61.370 62.100 0.019 0.000 0.988 230 T CB 0.671 69.548 68.868 0.015 0.000 1.040 230 T HN 0.432 nan 8.240 nan 0.000 0.528 231 L N 0.769 122.008 121.223 0.027 0.000 2.042 231 L HA -0.008 4.332 4.340 0.000 0.000 0.210 231 L C 1.954 178.834 176.870 0.016 0.000 1.076 231 L CA 2.006 56.864 54.840 0.031 0.000 0.749 231 L CB -1.108 40.974 42.059 0.039 0.000 0.893 231 L HN 0.779 nan 8.230 nan 0.000 0.432 232 D N -1.070 119.337 120.400 0.011 0.000 2.117 232 D HA -0.207 4.433 4.640 0.000 0.000 0.197 232 D C 2.245 178.544 176.300 -0.003 0.000 0.987 232 D CA 1.307 55.308 54.000 0.002 0.000 0.829 232 D CB -0.063 40.739 40.800 0.003 0.000 0.961 232 D HN 0.483 nan 8.370 nan 0.000 0.460 233 Q N -0.178 119.623 119.800 0.001 0.000 2.079 233 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 233 Q C 2.278 178.276 176.000 -0.004 0.000 0.974 233 Q CA 0.812 56.614 55.803 -0.002 0.000 0.840 233 Q CB 0.063 28.801 28.738 0.001 0.000 0.898 233 Q HN 0.173 nan 8.270 nan 0.000 0.430 234 V N 0.484 120.399 119.914 0.000 0.000 2.427 234 V HA -0.243 3.877 4.120 0.000 0.000 0.248 234 V C 2.139 178.227 176.094 -0.009 0.000 1.051 234 V CA 2.056 64.356 62.300 0.001 0.000 1.048 234 V CB -0.771 31.058 31.823 0.011 0.000 0.666 234 V HN 0.430 nan 8.190 nan 0.000 0.456 235 T N -0.136 114.407 114.554 -0.018 0.000 2.684 235 T HA -0.204 4.146 4.350 0.000 0.000 0.267 235 T C 1.633 176.304 174.700 -0.048 0.000 1.036 235 T CA 1.812 63.885 62.100 -0.046 0.000 1.148 235 T CB -0.399 68.442 68.868 -0.046 0.000 0.863 235 T HN 0.473 nan 8.240 nan 0.000 0.436 236 D N 0.839 121.220 120.400 -0.031 0.000 2.178 236 D HA -0.003 4.637 4.640 0.000 0.000 0.201 236 D C 2.015 178.300 176.300 -0.025 0.000 0.980 236 D CA 0.885 54.867 54.000 -0.029 0.000 0.842 236 D CB -0.324 40.465 40.800 -0.019 0.000 0.948 236 D HN 0.387 nan 8.370 nan 0.000 0.472 237 M N -0.638 118.951 119.600 -0.018 0.000 2.159 237 M HA -0.095 4.385 4.480 0.000 0.000 0.263 237 M C 2.180 178.472 176.300 -0.013 0.000 1.063 237 M CA 1.208 56.501 55.300 -0.012 0.000 1.110 237 M CB -0.109 32.488 32.600 -0.006 0.000 1.374 237 M HN 0.006 nan 8.290 nan 0.000 0.411 238 M N -0.363 119.225 119.600 -0.019 0.000 2.193 238 M HA -0.116 4.364 4.480 0.000 0.000 0.265 238 M C 2.175 178.451 176.300 -0.039 0.000 1.071 238 M CA 1.231 56.520 55.300 -0.019 0.000 1.140 238 M CB -0.278 32.305 32.600 -0.028 0.000 1.369 238 M HN 0.293 nan 8.290 nan 0.000 0.423 239 V N -2.011 117.867 119.914 -0.060 0.000 2.720 239 V HA -0.080 4.040 4.120 0.000 0.000 0.256 239 V C 2.161 178.231 176.094 -0.040 0.000 1.082 239 V CA 1.650 63.912 62.300 -0.063 0.000 1.101 239 V CB -1.679 30.102 31.823 -0.070 0.000 0.693 239 V HN 0.373 nan 8.190 nan 0.000 0.479 240 A N 0.973 123.775 122.820 -0.029 0.000 2.014 240 A HA 0.002 4.322 4.320 0.000 0.000 0.218 240 A C 1.748 179.322 177.584 -0.017 0.000 1.163 240 A CA 1.450 53.475 52.037 -0.021 0.000 0.652 240 A CB -0.515 18.475 19.000 -0.016 0.000 0.808 240 A HN 0.644 nan 8.150 nan 0.000 0.449 241 N N -0.206 118.485 118.700 -0.015 0.000 2.273 241 N HA 0.110 4.850 4.740 0.000 0.000 0.231 241 N C 0.832 176.335 175.510 -0.011 0.000 1.134 241 N CA 0.399 53.443 53.050 -0.010 0.000 0.856 241 N CB 0.535 39.020 38.487 -0.004 0.000 1.068 241 N HN 0.274 nan 8.380 nan 0.000 0.510 242 S N 0.936 116.624 115.700 -0.019 0.000 2.365 242 S HA -0.212 4.258 4.470 0.000 0.000 0.225 242 S C 2.252 176.836 174.600 -0.027 0.000 1.039 242 S CA 1.875 60.061 58.200 -0.024 0.000 1.033 242 S CB -0.224 62.955 63.200 -0.035 0.000 0.887 242 S HN 0.622 nan 8.310 nan 0.000 0.447 243 S N 3.164 118.848 115.700 -0.026 0.000 2.369 243 S HA -0.194 4.277 4.470 0.000 0.000 0.225 243 S C 0.746 175.320 174.600 -0.043 0.000 1.043 243 S CA 1.360 59.541 58.200 -0.031 0.000 1.074 243 S CB -0.658 62.531 63.200 -0.018 0.000 0.962 243 S HN 0.753 nan 8.310 nan 0.000 0.433 244 N N 0.961 119.644 118.700 -0.029 0.000 2.727 244 N HA 0.378 5.118 4.740 0.000 0.000 0.252 244 N C -1.447 174.054 175.510 -0.016 0.000 1.283 244 N CA -0.530 52.503 53.050 -0.028 0.000 0.782 244 N CB 0.907 39.381 38.487 -0.022 0.000 1.199 244 N HN 0.370 nan 8.380 nan 0.000 0.520 245 L N 1.573 122.790 121.223 -0.009 0.000 2.326 245 L HA 0.594 4.934 4.340 0.000 0.000 0.278 245 L C -0.668 176.203 176.870 0.002 0.000 1.092 245 L CA -0.357 54.487 54.840 0.007 0.000 0.810 245 L CB 0.720 42.800 42.059 0.036 0.000 1.153 245 L HN 0.403 nan 8.230 nan 0.000 0.439 246 I N 6.798 127.368 120.570 0.000 0.000 2.410 246 I HA 0.402 4.572 4.170 0.000 0.000 0.286 246 I C -0.719 175.390 176.117 -0.013 0.000 1.009 246 I CA -0.374 60.920 61.300 -0.011 0.000 1.111 246 I CB 1.702 39.695 38.000 -0.012 0.000 1.262 246 I HN 0.558 nan 8.210 nan 0.000 0.443 247 I N 5.360 125.913 120.570 -0.029 0.000 2.433 247 I HA 0.439 4.609 4.170 0.000 0.000 0.292 247 I C -0.560 175.513 176.117 -0.074 0.000 1.001 247 I CA -0.044 61.229 61.300 -0.045 0.000 1.119 247 I CB 1.863 39.835 38.000 -0.047 0.000 1.289 247 I HN 0.454 nan 8.210 nan 0.000 0.438 248 T N 7.377 121.878 114.554 -0.088 0.000 2.749 248 T HA 0.507 4.857 4.350 0.000 0.000 0.287 248 T C -0.168 174.415 174.700 -0.194 0.000 0.970 248 T CA -0.453 61.574 62.100 -0.121 0.000 0.980 248 T CB 1.166 69.966 68.868 -0.113 0.000 0.924 248 T HN 0.494 nan 8.240 nan 0.000 0.456 249 V N 0.883 120.680 119.914 -0.195 0.000 3.155 249 V HA 0.784 4.904 4.120 0.000 0.000 0.313 249 V C -0.813 175.153 176.094 -0.215 0.000 1.162 249 V CA -1.385 60.783 62.300 -0.220 0.000 1.048 249 V CB 2.229 33.954 31.823 -0.165 0.000 1.092 249 V HN 0.732 nan 8.190 nan 0.000 0.447 250 K N 2.101 122.393 120.400 -0.179 0.000 2.521 250 K HA 0.579 4.899 4.320 0.000 0.000 0.248 250 K C -2.844 173.743 176.600 -0.022 0.000 0.978 250 K CA -1.961 54.290 56.287 -0.061 0.000 0.947 250 K CB 1.678 34.154 32.500 -0.041 0.000 1.165 250 K HN 0.588 nan 8.250 nan 0.000 0.445 251 P HA -0.117 nan 4.420 nan 0.000 0.263 251 P C -0.245 177.077 177.300 0.037 0.000 1.175 251 P CA 0.274 63.381 63.100 0.011 0.000 0.761 251 P CB 1.047 32.754 31.700 0.012 0.000 0.794 252 A N 3.138 125.987 122.820 0.048 0.000 1.898 252 A HA -0.053 4.267 4.320 0.000 0.000 0.214 252 A C 1.137 178.749 177.584 0.047 0.000 1.183 252 A CA 1.471 53.550 52.037 0.070 0.000 0.622 252 A CB -0.608 18.441 19.000 0.081 0.000 0.824 252 A HN 0.617 nan 8.150 nan 0.000 0.444 253 N N 0.000 118.719 118.700 0.032 0.000 1.763 253 N HA 0.000 4.740 4.740 0.000 0.000 0.220 253 N CA 0.000 53.064 53.050 0.023 0.000 0.885 253 N CB 0.000 38.498 38.487 0.018 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667