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 1mtn_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 0.551 119.254 118.700 0.004 0.000 2.365 150 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 150 N C -0.841 174.671 175.510 0.003 0.000 1.287 150 N CA 0.274 53.327 53.050 0.004 0.000 0.882 150 N CB 1.077 39.567 38.487 0.005 0.000 1.250 150 N HN 0.497 nan 8.380 nan 0.000 0.507 151 T N 2.490 117.045 114.554 0.003 0.000 3.316 151 T HA 0.225 4.575 4.350 -0.000 0.000 0.341 151 T C -2.077 172.624 174.700 0.000 0.000 1.397 151 T CA -1.068 61.033 62.100 0.002 0.000 1.085 151 T CB 0.245 69.114 68.868 0.002 0.000 1.160 151 T HN 0.108 nan 8.240 nan 0.000 0.694 152 P HA 0.050 nan 4.420 nan 0.000 0.264 152 P C 0.231 177.529 177.300 -0.003 0.000 1.173 152 P CA 0.050 63.149 63.100 -0.002 0.000 0.761 152 P CB 0.834 32.532 31.700 -0.003 0.000 0.794 153 D N 0.936 121.334 120.400 -0.003 0.000 2.301 153 D HA 0.034 4.673 4.640 -0.000 0.000 0.206 153 D C 0.458 176.754 176.300 -0.006 0.000 0.979 153 D CA 0.756 54.754 54.000 -0.004 0.000 0.874 153 D CB 0.348 41.146 40.800 -0.003 0.000 0.968 153 D HN 0.365 nan 8.370 nan 0.000 0.510 154 R N 0.497 120.993 120.500 -0.007 0.000 2.387 154 R HA 0.337 4.676 4.340 -0.000 0.000 0.314 154 R C -0.540 175.753 176.300 -0.012 0.000 0.958 154 R CA -1.040 55.054 56.100 -0.010 0.000 0.846 154 R CB 2.066 32.360 30.300 -0.009 0.000 1.147 154 R HN -0.058 nan 8.270 nan 0.000 0.447 155 L N 2.628 123.841 121.223 -0.016 0.000 2.640 155 L HA -0.181 4.159 4.340 -0.000 0.000 0.300 155 L C -0.185 176.671 176.870 -0.023 0.000 1.259 155 L CA 1.477 56.304 54.840 -0.021 0.000 0.879 155 L CB 0.240 42.282 42.059 -0.029 0.000 1.125 155 L HN 0.532 nan 8.230 nan 0.000 0.507 156 Q N 3.726 123.511 119.800 -0.024 0.000 2.495 156 Q HA 0.592 4.931 4.340 -0.000 0.000 0.283 156 Q C -1.297 174.683 176.000 -0.034 0.000 1.097 156 Q CA -0.769 55.020 55.803 -0.024 0.000 0.836 156 Q CB 2.314 31.043 28.738 -0.015 0.000 1.426 156 Q HN 0.733 nan 8.270 nan 0.000 0.459 157 Q N -1.241 118.539 119.800 -0.032 0.000 2.575 157 Q HA 0.882 5.222 4.340 -0.000 0.000 0.290 157 Q C -1.913 174.071 176.000 -0.027 0.000 0.963 157 Q CA -1.108 54.669 55.803 -0.043 0.000 0.783 157 Q CB 2.018 30.716 28.738 -0.067 0.000 1.467 157 Q HN 0.617 nan 8.270 nan 0.000 0.402 158 A N 0.603 123.407 122.820 -0.027 0.000 2.604 158 A HA 0.709 5.028 4.320 -0.000 0.000 0.295 158 A C -1.447 176.133 177.584 -0.007 0.000 1.067 158 A CA -0.429 51.602 52.037 -0.010 0.000 0.683 158 A CB 2.166 21.167 19.000 0.002 0.000 1.281 158 A HN 0.597 nan 8.150 nan 0.000 0.407 159 S N 1.221 116.925 115.700 0.006 0.000 2.442 159 S HA 0.766 5.235 4.470 -0.000 0.000 0.297 159 S C -0.438 174.172 174.600 0.015 0.000 1.131 159 S CA -0.475 57.738 58.200 0.020 0.000 1.092 159 S CB -0.164 63.056 63.200 0.033 0.000 0.998 159 S HN 1.459 nan 8.310 nan 0.000 0.478 160 L N 2.634 123.864 121.223 0.011 0.000 2.469 160 L HA 0.832 5.171 4.340 -0.000 0.000 0.256 160 L C -2.922 173.944 176.870 -0.006 0.000 1.006 160 L CA -2.157 52.685 54.840 0.003 0.000 0.832 160 L CB 1.484 43.547 42.059 0.006 0.000 1.421 160 L HN 0.369 nan 8.230 nan 0.000 0.410 161 P HA 0.444 nan 4.420 nan 0.000 0.285 161 P C -0.669 176.620 177.300 -0.018 0.000 1.259 161 P CA -0.377 62.718 63.100 -0.008 0.000 0.794 161 P CB 1.469 33.168 31.700 -0.002 0.000 0.940 162 L N 2.792 124.000 121.223 -0.026 0.000 2.426 162 L HA 0.168 4.508 4.340 -0.000 0.000 0.271 162 L C 0.434 177.300 176.870 -0.006 0.000 1.169 162 L CA -0.594 54.227 54.840 -0.031 0.000 0.836 162 L CB 0.152 42.191 42.059 -0.034 0.000 1.112 162 L HN 0.206 nan 8.230 nan 0.000 0.465 163 L N 1.843 123.071 121.223 0.009 0.000 2.352 163 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 163 L C 0.381 177.268 176.870 0.029 0.000 1.034 163 L CA -0.142 54.713 54.840 0.025 0.000 0.806 163 L CB 1.703 43.790 42.059 0.047 0.000 1.244 163 L HN 0.685 nan 8.230 nan 0.000 0.447 164 S N 0.258 115.977 115.700 0.032 0.000 2.616 164 S HA 0.308 4.777 4.470 -0.000 0.000 0.277 164 S C 0.862 175.492 174.600 0.051 0.000 1.234 164 S CA -0.551 57.669 58.200 0.034 0.000 1.028 164 S CB 0.520 63.737 63.200 0.029 0.000 0.988 164 S HN 0.593 nan 8.310 nan 0.000 0.522 165 N N 1.159 119.890 118.700 0.052 0.000 2.094 165 N HA -0.158 4.581 4.740 -0.000 0.000 0.191 165 N C 1.449 177.005 175.510 0.077 0.000 1.023 165 N CA 1.748 54.839 53.050 0.068 0.000 0.857 165 N CB -0.373 38.150 38.487 0.060 0.000 1.013 165 N HN 0.680 nan 8.380 nan 0.000 0.426 166 T N 1.443 116.034 114.554 0.060 0.000 2.595 166 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 166 T C 1.390 176.131 174.700 0.067 0.000 1.058 166 T CA 1.949 64.084 62.100 0.058 0.000 1.166 166 T CB -0.498 68.395 68.868 0.042 0.000 0.863 166 T HN 0.490 nan 8.240 nan 0.000 0.415 167 N N 0.390 119.126 118.700 0.059 0.000 2.348 167 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 167 N C 1.939 177.504 175.510 0.091 0.000 1.019 167 N CA 0.809 53.896 53.050 0.061 0.000 0.880 167 N CB -0.805 37.708 38.487 0.043 0.000 0.965 167 N HN 0.351 nan 8.380 nan 0.000 0.437 168 c N 1.378 120.048 118.600 0.116 0.000 2.453 168 c HA 0.024 4.593 4.570 -0.000 0.000 0.277 168 c C 2.282 176.518 174.090 0.243 0.000 1.262 168 c CA 0.634 57.077 56.329 0.189 0.000 1.718 168 c CB -0.722 41.909 42.510 0.201 0.000 2.031 168 c HN 0.394 nan 8.230 nan 0.000 0.480 169 K N 0.633 121.146 120.400 0.188 0.000 2.160 169 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 169 K C 1.751 178.427 176.600 0.126 0.000 1.047 169 K CA 1.339 57.730 56.287 0.174 0.000 0.930 169 K CB -0.384 32.190 32.500 0.124 0.000 0.720 169 K HN 0.595 nan 8.250 nan 0.000 0.450 170 K N -0.419 120.041 120.400 0.099 0.000 2.589 170 K HA -0.189 4.131 4.320 -0.000 0.000 0.195 170 K C 1.399 178.033 176.600 0.056 0.000 1.040 170 K CA 1.130 57.455 56.287 0.063 0.000 0.950 170 K CB -0.082 32.450 32.500 0.053 0.000 0.781 170 K HN 0.281 nan 8.250 nan 0.000 0.486 171 Y N -2.319 117.939 120.300 -0.071 0.000 2.723 171 Y HA 0.084 4.634 4.550 -0.000 0.000 0.272 171 Y C 0.700 176.426 175.900 -0.291 0.000 1.142 171 Y CA -0.205 57.732 58.100 -0.272 0.000 1.217 171 Y CB 0.460 38.620 38.460 -0.499 0.000 1.391 171 Y HN -0.002 nan 8.280 nan 0.000 0.479 172 W N 1.397 122.813 121.300 0.192 0.000 3.220 172 W HA 0.373 5.033 4.660 -0.001 0.000 0.328 172 W C 1.657 178.226 176.519 0.083 0.000 1.205 172 W CA 0.408 57.849 57.345 0.161 0.000 1.773 172 W CB 0.217 29.858 29.460 0.302 0.000 1.086 172 W HN 0.392 nan 8.180 nan 0.000 0.622 173 G N 1.687 110.625 108.800 0.229 0.000 2.661 173 G HA2 -0.528 3.432 3.960 -0.000 0.000 0.327 173 G HA3 -0.528 3.432 3.960 -0.000 0.000 0.327 173 G C 1.115 176.115 174.900 0.166 0.000 1.320 173 G CA 2.037 47.225 45.100 0.146 0.000 0.997 173 G HN 0.299 nan 8.290 nan 0.000 0.543 174 T N -1.590 113.033 114.554 0.116 0.000 3.155 174 T HA 0.097 4.447 4.350 -0.000 0.000 0.264 174 T C 1.940 176.708 174.700 0.113 0.000 1.160 174 T CA 1.876 64.034 62.100 0.096 0.000 1.075 174 T CB -0.021 68.882 68.868 0.058 0.000 0.921 174 T HN 0.545 nan 8.240 nan 0.000 0.533 175 K N 0.450 120.952 120.400 0.171 0.000 2.283 175 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 175 K C 0.397 177.108 176.600 0.184 0.000 1.048 175 K CA 0.324 56.706 56.287 0.158 0.000 0.948 175 K CB -0.150 32.465 32.500 0.192 0.000 0.742 175 K HN 0.374 nan 8.250 nan 0.000 0.458 176 I N 2.910 123.607 120.570 0.212 0.000 2.372 176 I HA -0.013 4.157 4.170 -0.000 0.000 0.298 176 I C 0.291 176.481 176.117 0.122 0.000 1.137 176 I CA -0.034 61.375 61.300 0.182 0.000 1.314 176 I CB -0.384 37.725 38.000 0.182 0.000 1.444 176 I HN -0.062 nan 8.210 nan 0.000 0.541 177 K N 4.362 124.828 120.400 0.109 0.000 2.318 177 K HA 0.176 4.496 4.320 -0.000 0.000 0.243 177 K C 0.894 177.531 176.600 0.061 0.000 1.047 177 K CA -0.453 55.875 56.287 0.070 0.000 0.937 177 K CB 0.410 32.939 32.500 0.049 0.000 1.225 177 K HN 0.263 nan 8.250 nan 0.000 0.506 178 D N 0.056 120.481 120.400 0.042 0.000 2.123 178 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 178 D C 0.486 176.806 176.300 0.034 0.000 0.976 178 D CA 1.279 55.300 54.000 0.035 0.000 0.831 178 D CB 0.040 40.855 40.800 0.025 0.000 0.974 178 D HN 0.526 nan 8.370 nan 0.000 0.469 179 A N 0.117 122.954 122.820 0.029 0.000 2.648 179 A HA 0.307 4.627 4.320 -0.000 0.000 0.269 179 A C 0.063 177.673 177.584 0.042 0.000 1.392 179 A CA 0.046 52.098 52.037 0.026 0.000 1.019 179 A CB -0.655 18.347 19.000 0.004 0.000 1.009 179 A HN 0.113 nan 8.150 nan 0.000 0.565 180 M N -0.203 119.428 119.600 0.051 0.000 2.530 180 M HA 0.625 5.105 4.480 -0.000 0.000 0.307 180 M C -0.895 175.435 176.300 0.050 0.000 1.161 180 M CA -0.438 54.894 55.300 0.055 0.000 0.903 180 M CB 2.514 35.155 32.600 0.069 0.000 1.711 180 M HN 0.309 nan 8.290 nan 0.000 0.451 181 I N 0.952 121.557 120.570 0.058 0.000 2.722 181 I HA 0.590 4.759 4.170 -0.000 0.000 0.295 181 I C -1.458 174.720 176.117 0.101 0.000 1.161 181 I CA -0.362 60.974 61.300 0.061 0.000 1.032 181 I CB 1.554 39.576 38.000 0.037 0.000 1.244 181 I HN 0.801 nan 8.210 nan 0.000 0.421 182 c N 5.671 124.317 118.600 0.078 0.000 2.399 182 c HA 1.036 5.606 4.570 -0.000 0.000 0.348 182 c C 0.159 174.299 174.090 0.084 0.000 1.183 182 c CA -0.267 56.129 56.329 0.112 0.000 2.023 182 c CB 0.796 43.367 42.510 0.101 0.000 2.361 182 c HN 0.914 nan 8.230 nan 0.000 0.521 183 A N 0.841 123.745 122.820 0.139 0.000 2.605 183 A HA 0.900 5.219 4.320 -0.000 0.000 0.294 183 A C -0.197 177.449 177.584 0.104 0.000 1.062 183 A CA 0.453 52.525 52.037 0.058 0.000 0.682 183 A CB 0.702 19.642 19.000 -0.100 0.000 1.278 183 A HN 2.645 nan 8.150 nan 0.000 0.410 184 G N -0.114 108.715 108.800 0.047 0.000 2.443 184 G HA2 0.515 4.474 3.960 -0.000 0.000 0.209 184 G HA3 0.515 4.474 3.960 -0.000 0.000 0.209 184 G C 0.804 175.710 174.900 0.010 0.000 1.176 184 G CA 1.610 46.734 45.100 0.040 0.000 1.074 184 G HN 2.723 nan 8.290 nan 0.000 0.577 185 A N -2.020 120.796 122.820 -0.007 0.000 2.847 185 A HA 0.057 4.377 4.320 -0.000 0.000 0.263 185 A C 1.910 179.476 177.584 -0.031 0.000 1.391 185 A CA 2.784 54.795 52.037 -0.044 0.000 0.866 185 A CB -2.179 16.774 19.000 -0.080 0.000 1.057 185 A HN 2.634 nan 8.150 nan 0.000 0.673 186 S N -2.595 113.097 115.700 -0.013 0.000 2.524 186 S HA 0.484 4.954 4.470 -0.000 0.000 0.215 186 S C 1.755 176.350 174.600 -0.007 0.000 0.986 186 S CA 1.083 59.278 58.200 -0.008 0.000 0.911 186 S CB 0.658 63.857 63.200 -0.001 0.000 0.805 186 S HN 2.449 nan 8.310 nan 0.000 0.501 187 G N 0.348 109.143 108.800 -0.009 0.000 2.273 187 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.162 187 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.162 187 G C -0.092 174.807 174.900 -0.001 0.000 1.006 187 G CA -0.150 44.946 45.100 -0.006 0.000 0.704 187 G HN 1.295 nan 8.290 nan 0.000 0.487 188 V N -1.576 118.340 119.914 0.003 0.000 3.158 188 V HA 1.031 5.150 4.120 -0.000 0.000 0.311 188 V C -0.117 175.985 176.094 0.014 0.000 1.181 188 V CA -0.354 61.951 62.300 0.009 0.000 1.054 188 V CB 1.600 33.431 31.823 0.014 0.000 1.085 188 V HN 1.714 nan 8.190 nan 0.000 0.446 189 S N -0.861 114.849 115.700 0.018 0.000 2.558 189 S HA 0.599 5.068 4.470 -0.000 0.000 0.277 189 S C -0.665 173.947 174.600 0.019 0.000 1.143 189 S CA -0.525 57.687 58.200 0.020 0.000 0.865 189 S CB 1.068 64.274 63.200 0.011 0.000 1.102 189 S HN 1.213 nan 8.310 nan 0.000 0.454 190 S N 0.806 116.515 115.700 0.015 0.000 2.593 190 S HA 0.697 5.167 4.470 -0.000 0.000 0.269 190 S C 0.088 174.682 174.600 -0.010 0.000 1.334 190 S CA -0.387 57.814 58.200 0.001 0.000 1.015 190 S CB 0.823 64.006 63.200 -0.028 0.000 0.912 190 S HN 1.051 nan 8.310 nan 0.000 0.541 191 c N 1.055 119.652 118.600 -0.005 0.000 3.276 191 c HA 0.549 5.119 4.570 -0.000 0.000 0.370 191 c C -0.798 173.294 174.090 0.003 0.000 1.624 191 c CA -0.849 55.482 56.329 0.002 0.000 1.179 191 c CB 0.737 43.252 42.510 0.009 0.000 1.909 191 c HN 0.876 nan 8.230 nan 0.000 0.434 192 M N 2.092 121.698 119.600 0.009 0.000 2.338 192 M HA 0.365 4.844 4.480 -0.000 0.000 0.360 192 M C 1.187 177.490 176.300 0.006 0.000 1.547 192 M CA 2.315 57.620 55.300 0.009 0.000 1.001 192 M CB 0.008 32.614 32.600 0.011 0.000 2.008 192 M HN 1.164 nan 8.290 nan 0.000 0.464 193 G N 2.376 111.179 108.800 0.005 0.000 2.218 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 193 G C 0.685 175.588 174.900 0.004 0.000 0.994 193 G CA 0.125 45.227 45.100 0.004 0.000 0.637 193 G HN 0.632 nan 8.290 nan 0.000 0.505 194 D N 1.138 121.539 120.400 0.003 0.000 2.289 194 D HA 0.188 4.828 4.640 -0.000 0.000 0.207 194 D C 1.645 177.948 176.300 0.005 0.000 0.966 194 D CA 0.910 54.912 54.000 0.004 0.000 0.868 194 D CB -0.047 40.755 40.800 0.003 0.000 0.943 194 D HN 0.394 nan 8.370 nan 0.000 0.514 195 S N -0.783 114.916 115.700 -0.002 0.000 2.559 195 S HA 0.286 4.756 4.470 -0.000 0.000 0.282 195 S C 1.601 176.211 174.600 0.015 0.000 1.336 195 S CA 0.806 59.006 58.200 -0.000 0.000 1.037 195 S CB 0.801 64.003 63.200 0.004 0.000 0.853 195 S HN 0.463 nan 8.310 nan 0.000 0.523 196 G N 1.313 110.128 108.800 0.026 0.000 2.234 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 196 G C 0.579 175.505 174.900 0.042 0.000 0.987 196 G CA 0.356 45.477 45.100 0.036 0.000 0.625 196 G HN 1.128 nan 8.290 nan 0.000 0.532 197 G N 0.667 109.492 108.800 0.042 0.000 2.418 197 G HA2 0.529 4.489 3.960 -0.000 0.000 0.276 197 G HA3 0.529 4.489 3.960 -0.000 0.000 0.276 197 G C -2.079 172.854 174.900 0.056 0.000 1.442 197 G CA 0.427 45.552 45.100 0.040 0.000 1.066 197 G HN 0.652 nan 8.290 nan 0.000 0.553 198 P HA 0.502 nan 4.420 nan 0.000 0.318 198 P C -1.781 175.526 177.300 0.013 0.000 1.364 198 P CA -0.781 62.338 63.100 0.032 0.000 1.222 198 P CB 2.754 34.453 31.700 -0.002 0.000 1.869 199 L N 2.073 123.284 121.223 -0.020 0.000 2.415 199 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 199 L C -0.972 175.877 176.870 -0.035 0.000 0.984 199 L CA -0.742 54.036 54.840 -0.104 0.000 0.853 199 L CB 1.278 43.130 42.059 -0.345 0.000 1.215 199 L HN 0.208 nan 8.230 nan 0.000 0.419 200 V N 1.123 121.050 119.914 0.021 0.000 2.667 200 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 200 V C -0.316 175.987 176.094 0.347 0.000 1.048 200 V CA -0.665 61.747 62.300 0.188 0.000 0.928 200 V CB 1.386 33.328 31.823 0.199 0.000 1.004 200 V HN 0.825 nan 8.190 nan 0.000 0.444 201 C N 2.412 121.907 119.300 0.326 0.000 2.698 201 C HA 0.549 5.008 4.460 -0.000 0.000 0.309 201 C C 0.039 174.992 174.990 -0.061 0.000 1.186 201 C CA -1.010 58.102 59.018 0.156 0.000 1.474 201 C CB 1.586 29.347 27.740 0.035 0.000 2.020 201 C HN 1.004 nan 8.230 nan 0.000 0.474 202 K N 2.116 122.283 120.400 -0.390 0.000 2.294 202 K HA 0.116 4.436 4.320 -0.000 0.000 0.288 202 K C 0.085 176.507 176.600 -0.296 0.000 1.072 202 K CA 0.460 56.391 56.287 -0.592 0.000 0.960 202 K CB 0.195 32.192 32.500 -0.838 0.000 1.043 202 K HN 0.429 nan 8.250 nan 0.000 0.455 203 K N 3.255 123.528 120.400 -0.212 0.000 2.263 203 K HA 0.095 4.414 4.320 -0.000 0.000 0.272 203 K C -0.531 175.993 176.600 -0.126 0.000 1.033 203 K CA -0.333 55.877 56.287 -0.128 0.000 0.884 203 K CB 0.727 33.186 32.500 -0.068 0.000 1.107 203 K HN 0.552 nan 8.250 nan 0.000 0.460 204 N N 2.629 121.261 118.700 -0.114 0.000 2.721 204 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 204 N C 0.601 176.045 175.510 -0.110 0.000 1.072 204 N CA 1.463 54.457 53.050 -0.094 0.000 0.710 204 N CB -1.035 37.415 38.487 -0.062 0.000 0.993 204 N HN 1.089 nan 8.380 nan 0.000 0.547 205 G N -2.684 106.016 108.800 -0.167 0.000 2.284 205 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.230 205 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.230 205 G C 0.227 174.985 174.900 -0.236 0.000 1.021 205 G CA 0.604 45.595 45.100 -0.182 0.000 0.619 205 G HN 1.160 nan 8.290 nan 0.000 0.510 206 A N -0.313 122.392 122.820 -0.191 0.000 2.293 206 A HA 0.636 4.955 4.320 -0.000 0.000 0.302 206 A C -0.297 177.166 177.584 -0.203 0.000 1.119 206 A CA -0.365 51.585 52.037 -0.146 0.000 0.823 206 A CB 0.430 19.411 19.000 -0.032 0.000 1.097 206 A HN 0.645 nan 8.150 nan 0.000 0.491 207 W N 1.520 122.815 121.300 -0.009 0.000 2.388 207 W HA 0.423 5.083 4.660 0.000 0.000 0.308 207 W C -0.051 176.462 176.519 -0.010 0.000 1.263 207 W CA 0.199 57.538 57.345 -0.011 0.000 1.286 207 W CB 0.980 30.433 29.460 -0.011 0.000 1.294 207 W HN 0.605 nan 8.180 nan 0.000 0.493 208 T N 3.757 118.445 114.554 0.223 0.000 2.859 208 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 208 T C -0.685 174.092 174.700 0.128 0.000 1.005 208 T CA -0.944 61.234 62.100 0.130 0.000 1.025 208 T CB 1.618 70.519 68.868 0.054 0.000 0.977 208 T HN 0.082 nan 8.240 nan 0.000 0.458 209 L N 4.448 125.724 121.223 0.088 0.000 2.462 209 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 209 L C 0.973 177.870 176.870 0.045 0.000 1.166 209 L CA 0.275 55.154 54.840 0.065 0.000 0.964 209 L CB -0.531 41.564 42.059 0.059 0.000 1.294 209 L HN 0.652 nan 8.230 nan 0.000 0.449 210 V N 3.712 123.642 119.914 0.026 0.000 2.446 210 V HA 0.288 4.407 4.120 -0.000 0.000 0.244 210 V C 1.208 177.296 176.094 -0.011 0.000 1.039 210 V CA 1.253 63.553 62.300 -0.000 0.000 1.045 210 V CB -0.181 31.627 31.823 -0.024 0.000 0.681 210 V HN 0.816 nan 8.190 nan 0.000 0.459 211 G N -1.172 107.608 108.800 -0.033 0.000 2.694 211 G HA2 0.684 4.643 3.960 -0.000 0.000 0.290 211 G HA3 0.684 4.643 3.960 -0.000 0.000 0.290 211 G C -1.570 173.383 174.900 0.087 0.000 1.386 211 G CA -0.616 44.494 45.100 0.016 0.000 0.872 211 G HN 0.046 nan 8.290 nan 0.000 0.475 212 I N 0.666 121.342 120.570 0.177 0.000 2.465 212 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 212 I C 0.070 176.334 176.117 0.244 0.000 1.014 212 I CA -1.058 60.348 61.300 0.176 0.000 1.093 212 I CB 2.226 40.289 38.000 0.106 0.000 1.267 212 I HN 0.094 nan 8.210 nan 0.000 0.431 213 V N 5.407 125.450 119.914 0.216 0.000 2.509 213 V HA -0.066 4.053 4.120 -0.000 0.000 0.297 213 V C 0.877 176.894 176.094 -0.129 0.000 1.014 213 V CA 0.971 63.255 62.300 -0.027 0.000 1.127 213 V CB 0.826 32.653 31.823 0.007 0.000 0.925 213 V HN 0.955 nan 8.190 nan 0.000 0.480 214 S N 5.081 120.589 115.700 -0.320 0.000 2.998 214 S HA 0.423 4.893 4.470 -0.000 0.000 0.208 214 S C -0.113 174.467 174.600 -0.034 0.000 0.876 214 S CA 0.125 58.245 58.200 -0.134 0.000 0.836 214 S CB 0.505 63.675 63.200 -0.049 0.000 0.817 214 S HN 0.880 nan 8.310 nan 0.000 0.631 215 W N -0.818 120.303 121.300 -0.299 0.000 2.895 215 W HA 0.586 5.245 4.660 -0.000 0.000 0.377 215 W C -0.244 176.097 176.519 -0.297 0.000 1.191 215 W CA -0.364 56.828 57.345 -0.254 0.000 1.179 215 W CB 0.124 29.448 29.460 -0.228 0.000 1.469 215 W HN 0.593 nan 8.180 nan 0.000 0.577 216 G N 0.347 109.241 108.800 0.157 0.000 2.441 216 G HA2 0.330 4.289 3.960 -0.000 0.000 0.225 216 G HA3 0.330 4.289 3.960 -0.000 0.000 0.225 216 G C -0.856 174.252 174.900 0.346 0.000 1.200 216 G CA -0.095 45.009 45.100 0.008 0.000 0.947 216 G HN 1.039 nan 8.290 nan 0.000 0.484 217 S N -0.092 115.862 115.700 0.423 0.000 2.642 217 S HA 0.176 4.646 4.470 -0.000 0.000 0.308 217 S C 1.413 176.160 174.600 0.246 0.000 1.255 217 S CA 0.943 59.375 58.200 0.386 0.000 1.057 217 S CB 0.399 63.727 63.200 0.213 0.000 0.785 217 S HN 1.055 nan 8.310 nan 0.000 0.500 218 S N 3.843 119.685 115.700 0.236 0.000 2.660 218 S HA 0.043 4.512 4.470 -0.000 0.000 0.228 218 S C 1.109 175.772 174.600 0.104 0.000 0.966 218 S CA 0.628 58.918 58.200 0.150 0.000 0.940 218 S CB -0.095 63.187 63.200 0.136 0.000 0.773 218 S HN 0.814 nan 8.310 nan 0.000 0.535 219 T N 0.126 114.744 114.554 0.106 0.000 3.262 219 T HA 0.124 4.474 4.350 -0.000 0.000 0.300 219 T C 0.059 174.793 174.700 0.057 0.000 0.959 219 T CA -0.208 61.935 62.100 0.071 0.000 0.936 219 T CB -0.238 68.672 68.868 0.071 0.000 1.169 219 T HN 0.385 nan 8.240 nan 0.000 0.532 220 c N 2.810 121.448 118.600 0.063 0.000 4.067 220 c HA -0.112 4.458 4.570 -0.000 0.000 0.305 220 c C 0.853 174.962 174.090 0.031 0.000 1.305 220 c CA 0.118 56.471 56.329 0.040 0.000 2.111 220 c CB -3.059 39.467 42.510 0.027 0.000 1.339 220 c HN 0.681 nan 8.230 nan 0.000 0.668 221 S N 0.506 116.227 115.700 0.035 0.000 2.523 221 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 221 S C 1.370 175.961 174.600 -0.015 0.000 1.281 221 S CA 0.375 58.579 58.200 0.007 0.000 1.050 221 S CB 1.172 64.368 63.200 -0.006 0.000 0.937 221 S HN 1.046 nan 8.310 nan 0.000 0.492 222 T N 1.084 115.627 114.554 -0.019 0.000 3.088 222 T HA 0.002 4.352 4.350 -0.000 0.000 0.259 222 T C 1.272 175.945 174.700 -0.045 0.000 1.122 222 T CA 0.757 62.844 62.100 -0.023 0.000 1.095 222 T CB -0.435 68.427 68.868 -0.010 0.000 0.930 222 T HN 0.620 nan 8.240 nan 0.000 0.508 223 S N 0.065 115.723 115.700 -0.070 0.000 2.634 223 S HA 0.277 4.747 4.470 -0.000 0.000 0.221 223 S C 0.389 174.878 174.600 -0.185 0.000 0.952 223 S CA -0.604 57.538 58.200 -0.098 0.000 0.930 223 S CB -0.026 63.124 63.200 -0.083 0.000 0.780 223 S HN 0.378 nan 8.310 nan 0.000 0.498 224 T N 4.419 118.859 114.554 -0.191 0.000 2.848 224 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 224 T C -3.016 171.595 174.700 -0.149 0.000 0.995 224 T CA -1.730 60.170 62.100 -0.333 0.000 0.970 224 T CB 1.684 70.300 68.868 -0.420 0.000 0.976 224 T HN -0.041 nan 8.240 nan 0.000 0.441 225 P HA 0.250 nan 4.420 nan 0.000 0.264 225 P C -0.087 177.304 177.300 0.152 0.000 1.183 225 P CA -0.054 63.081 63.100 0.059 0.000 0.763 225 P CB 0.345 32.134 31.700 0.147 0.000 0.807 226 G N 1.226 110.052 108.800 0.042 0.000 2.454 226 G HA2 0.600 4.559 3.960 -0.000 0.000 0.329 226 G HA3 0.600 4.559 3.960 -0.000 0.000 0.329 226 G C -1.251 173.446 174.900 -0.339 0.000 1.177 226 G CA -0.607 44.381 45.100 -0.188 0.000 0.951 226 G HN 0.367 nan 8.290 nan 0.000 0.485 227 V N 0.346 119.734 119.914 -0.878 0.000 2.823 227 V HA 0.659 4.778 4.120 -0.000 0.000 0.312 227 V C -1.210 174.328 176.094 -0.925 0.000 1.072 227 V CA -0.834 60.987 62.300 -0.798 0.000 0.937 227 V CB 1.378 32.356 31.823 -1.409 0.000 1.013 227 V HN 0.687 nan 8.190 nan 0.000 0.430 228 Y N 0.535 120.658 120.300 -0.294 0.000 2.581 228 Y HA 0.764 5.313 4.550 -0.000 0.000 0.345 228 Y C 0.399 176.244 175.900 -0.092 0.000 1.036 228 Y CA -1.075 56.925 58.100 -0.165 0.000 1.042 228 Y CB 1.738 40.137 38.460 -0.101 0.000 1.289 228 Y HN 0.788 nan 8.280 nan 0.000 0.471 229 A N 1.755 124.646 122.820 0.119 0.000 2.488 229 A HA 0.429 4.749 4.320 -0.000 0.000 0.249 229 A C 0.169 177.807 177.584 0.090 0.000 1.083 229 A CA -0.544 51.543 52.037 0.083 0.000 0.768 229 A CB -0.194 18.843 19.000 0.061 0.000 1.017 229 A HN 0.771 nan 8.150 nan 0.000 0.496 230 R N 3.044 123.582 120.500 0.064 0.000 2.205 230 R HA 0.375 4.715 4.340 -0.000 0.000 0.342 230 R C 0.020 176.349 176.300 0.048 0.000 1.058 230 R CA -0.524 55.607 56.100 0.050 0.000 0.904 230 R CB 0.405 30.729 30.300 0.041 0.000 1.089 230 R HN 0.309 nan 8.270 nan 0.000 0.471 231 V N 3.002 122.947 119.914 0.051 0.000 2.324 231 V HA -0.289 3.830 4.120 -0.000 0.000 0.250 231 V C 2.104 178.234 176.094 0.061 0.000 1.060 231 V CA 2.387 64.724 62.300 0.062 0.000 1.042 231 V CB -0.736 31.123 31.823 0.060 0.000 0.650 231 V HN 0.932 nan 8.190 nan 0.000 0.450 232 T N 0.230 114.812 114.554 0.045 0.000 2.649 232 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 232 T C 1.973 176.703 174.700 0.049 0.000 1.036 232 T CA 2.245 64.370 62.100 0.042 0.000 1.157 232 T CB -0.418 68.468 68.868 0.030 0.000 0.861 232 T HN 0.644 nan 8.240 nan 0.000 0.445 233 A N 0.444 123.292 122.820 0.046 0.000 1.929 233 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 233 A C 1.975 179.595 177.584 0.059 0.000 1.176 233 A CA 0.953 53.017 52.037 0.045 0.000 0.628 233 A CB -0.378 18.642 19.000 0.033 0.000 0.816 233 A HN 0.389 nan 8.150 nan 0.000 0.444 234 L N -0.707 120.558 121.223 0.070 0.000 2.492 234 L HA 0.054 4.393 4.340 -0.000 0.000 0.223 234 L C 2.323 179.311 176.870 0.198 0.000 1.132 234 L CA 0.654 55.556 54.840 0.103 0.000 0.850 234 L CB -0.867 41.242 42.059 0.083 0.000 0.966 234 L HN 0.214 nan 8.230 nan 0.000 0.454 235 V N 0.620 120.620 119.914 0.143 0.000 2.250 235 V HA -0.383 3.737 4.120 -0.000 0.000 0.250 235 V C 2.393 178.571 176.094 0.139 0.000 1.060 235 V CA 2.070 64.450 62.300 0.134 0.000 1.030 235 V CB -0.201 31.673 31.823 0.085 0.000 0.643 235 V HN 0.578 nan 8.190 nan 0.000 0.445 236 N N -1.342 117.437 118.700 0.132 0.000 2.104 236 N HA -0.265 4.475 4.740 -0.000 0.000 0.190 236 N C 1.551 177.138 175.510 0.129 0.000 1.024 236 N CA 2.137 55.251 53.050 0.107 0.000 0.853 236 N CB -0.492 38.055 38.487 0.101 0.000 1.008 236 N HN 0.798 nan 8.380 nan 0.000 0.424 237 W N 2.364 123.671 121.300 0.012 0.000 2.338 237 W HA -0.152 4.508 4.660 -0.000 0.000 0.304 237 W C 2.116 178.642 176.519 0.011 0.000 1.212 237 W CA 0.931 58.282 57.345 0.011 0.000 1.264 237 W CB -0.582 28.885 29.460 0.013 0.000 1.142 237 W HN -0.254 nan 8.180 nan 0.000 0.512 238 V N 1.291 121.249 119.914 0.074 0.000 2.233 238 V HA -0.381 3.739 4.120 -0.000 0.000 0.247 238 V C 2.714 178.669 176.094 -0.231 0.000 1.050 238 V CA 2.410 64.610 62.300 -0.166 0.000 1.010 238 V CB -0.973 30.910 31.823 0.101 0.000 0.637 238 V HN 0.226 nan 8.190 nan 0.000 0.444 239 Q N -0.374 119.372 119.800 -0.090 0.000 2.014 239 Q HA -0.295 4.045 4.340 -0.000 0.000 0.207 239 Q C 2.253 178.173 176.000 -0.133 0.000 0.993 239 Q CA 2.309 58.060 55.803 -0.085 0.000 0.850 239 Q CB -0.572 28.148 28.738 -0.030 0.000 0.916 239 Q HN 0.753 nan 8.270 nan 0.000 0.417 240 Q N -0.310 119.405 119.800 -0.141 0.000 2.061 240 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 240 Q C 2.178 178.035 176.000 -0.237 0.000 0.984 240 Q CA 1.900 57.613 55.803 -0.150 0.000 0.846 240 Q CB -0.377 28.299 28.738 -0.103 0.000 0.902 240 Q HN 0.371 nan 8.270 nan 0.000 0.421 241 T N 1.709 115.996 114.554 -0.444 0.000 2.720 241 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 241 T C 1.868 176.393 174.700 -0.293 0.000 1.037 241 T CA 1.014 62.825 62.100 -0.482 0.000 1.144 241 T CB -0.269 68.055 68.868 -0.906 0.000 0.864 241 T HN 0.166 nan 8.240 nan 0.000 0.444 242 L N 0.726 121.793 121.223 -0.260 0.000 1.970 242 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 242 L C 3.134 179.935 176.870 -0.115 0.000 1.071 242 L CA 1.521 56.266 54.840 -0.158 0.000 0.751 242 L CB -0.866 41.121 42.059 -0.120 0.000 0.889 242 L HN 0.271 nan 8.230 nan 0.000 0.432 243 A N -0.114 122.642 122.820 -0.105 0.000 1.986 243 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 243 A C 2.290 179.834 177.584 -0.067 0.000 1.171 243 A CA 2.009 54.002 52.037 -0.074 0.000 0.640 243 A CB -0.648 18.313 19.000 -0.065 0.000 0.811 243 A HN 0.486 nan 8.150 nan 0.000 0.451 244 A N -1.000 121.770 122.820 -0.083 0.000 2.218 244 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 244 A C 0.768 178.318 177.584 -0.057 0.000 1.168 244 A CA 0.250 52.249 52.037 -0.064 0.000 0.804 244 A CB -0.155 18.805 19.000 -0.068 0.000 0.834 244 A HN 0.652 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.661 118.700 -0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667