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 3caf_1_A DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.448 175.510 -0.103 0.000 1.280 150 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 150 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 151 K N 1.328 121.624 120.400 -0.174 0.000 2.448 151 K HA 0.197 4.508 4.320 -0.015 0.000 0.278 151 K C -0.082 176.295 176.600 -0.372 0.000 1.009 151 K CA 0.165 56.230 56.287 -0.369 0.000 0.995 151 K CB 1.100 33.217 32.500 -0.639 0.000 0.917 151 K HN 0.326 nan 8.250 nan 0.000 0.481 152 R N 0.788 121.087 120.500 -0.334 0.000 2.594 152 R HA 0.336 4.667 4.340 -0.015 0.000 0.265 152 R C -1.316 174.967 176.300 -0.028 0.000 1.070 152 R CA -0.488 55.540 56.100 -0.120 0.000 0.909 152 R CB 1.538 31.804 30.300 -0.056 0.000 1.243 152 R HN 0.734 nan 8.270 nan 0.000 0.455 153 A N 4.331 127.211 122.820 0.100 0.000 2.429 153 A HA 0.380 4.691 4.320 -0.015 0.000 0.242 153 A C -2.189 175.424 177.584 0.047 0.000 1.088 153 A CA -0.936 51.161 52.037 0.099 0.000 0.784 153 A CB -0.329 18.725 19.000 0.090 0.000 1.038 153 A HN 0.539 nan 8.150 nan 0.000 0.501 154 P HA 0.357 nan 4.420 nan 0.000 0.269 154 P C -1.071 176.121 177.300 -0.179 0.000 1.215 154 P CA 0.652 63.659 63.100 -0.155 0.000 0.780 154 P CB 0.147 31.678 31.700 -0.282 0.000 0.898 155 Y N -2.082 117.958 120.300 -0.433 0.000 2.581 155 Y HA 0.620 5.158 4.550 -0.021 0.000 0.337 155 Y C -1.546 174.098 175.900 -0.426 0.000 1.108 155 Y CA -1.707 56.118 58.100 -0.458 0.000 1.033 155 Y CB 0.505 38.829 38.460 -0.227 0.000 1.318 155 Y HN 0.328 nan 8.280 nan 0.000 0.459 156 W N 1.832 123.081 121.300 -0.084 0.000 2.272 156 W HA 0.440 5.098 4.660 -0.003 0.000 0.318 156 W C 0.883 177.313 176.519 -0.150 0.000 1.255 156 W CA -0.008 57.210 57.345 -0.212 0.000 1.200 156 W CB 1.937 31.318 29.460 -0.131 0.000 1.170 156 W HN 0.817 nan 8.180 nan 0.000 0.549 157 T N -1.744 112.822 114.554 0.020 0.000 3.037 157 T HA 0.075 4.416 4.350 -0.015 0.000 0.251 157 T C 0.218 174.961 174.700 0.072 0.000 1.079 157 T CA 0.133 62.243 62.100 0.018 0.000 1.067 157 T CB -0.028 68.773 68.868 -0.112 0.000 0.948 157 T HN 0.332 nan 8.240 nan 0.000 0.496 158 N N 1.324 120.056 118.700 0.055 0.000 2.685 158 N HA 0.227 4.958 4.740 -0.015 0.000 0.252 158 N C 0.756 176.265 175.510 -0.002 0.000 1.261 158 N CA 0.081 53.154 53.050 0.040 0.000 0.768 158 N CB 1.278 39.787 38.487 0.036 0.000 1.304 158 N HN 0.145 nan 8.380 nan 0.000 0.536 159 T N -0.849 113.712 114.554 0.011 0.000 3.051 159 T HA -0.055 4.287 4.350 -0.015 0.000 0.269 159 T C 1.106 175.778 174.700 -0.046 0.000 1.127 159 T CA 0.827 62.892 62.100 -0.059 0.000 1.107 159 T CB -0.120 68.745 68.868 -0.006 0.000 0.898 159 T HN 0.483 nan 8.240 nan 0.000 0.517 160 E N 1.424 121.623 120.200 -0.001 0.000 2.058 160 E HA -0.149 4.192 4.350 -0.015 0.000 0.194 160 E C 2.235 178.850 176.600 0.025 0.000 0.997 160 E CA 1.003 57.413 56.400 0.017 0.000 0.801 160 E CB -0.096 29.621 29.700 0.029 0.000 0.746 160 E HN 0.379 nan 8.360 nan 0.000 0.450 161 K N 0.206 120.620 120.400 0.023 0.000 2.211 161 K HA -0.098 4.213 4.320 -0.015 0.000 0.204 161 K C 1.927 178.582 176.600 0.091 0.000 1.047 161 K CA 1.142 57.463 56.287 0.056 0.000 0.935 161 K CB -0.142 32.390 32.500 0.054 0.000 0.728 161 K HN 0.276 nan 8.250 nan 0.000 0.452 162 M N 0.258 119.848 119.600 -0.016 0.000 2.510 162 M HA -0.007 4.464 4.480 -0.015 0.000 0.256 162 M C 1.509 177.845 176.300 0.060 0.000 1.132 162 M CA 0.489 55.734 55.300 -0.091 0.000 1.105 162 M CB 0.144 32.355 32.600 -0.648 0.000 1.375 162 M HN -0.052 nan 8.290 nan 0.000 0.477 163 E N 1.630 121.867 120.200 0.063 0.000 2.097 163 E HA -0.137 4.204 4.350 -0.015 0.000 0.196 163 E C 0.366 177.048 176.600 0.137 0.000 1.000 163 E CA 1.146 57.598 56.400 0.087 0.000 0.804 163 E CB -0.277 29.456 29.700 0.054 0.000 0.740 163 E HN 0.506 nan 8.360 nan 0.000 0.454 164 K N 1.616 122.122 120.400 0.177 0.000 2.220 164 K HA 0.164 4.475 4.320 -0.015 0.000 0.283 164 K C 1.111 177.913 176.600 0.336 0.000 1.098 164 K CA -0.041 56.322 56.287 0.128 0.000 0.928 164 K CB 0.579 33.069 32.500 -0.017 0.000 1.214 164 K HN -0.017 nan 8.250 nan 0.000 0.442 165 R N 1.347 122.000 120.500 0.255 0.000 2.127 165 R HA 0.070 4.401 4.340 -0.015 0.000 0.217 165 R C 0.290 176.836 176.300 0.409 0.000 1.074 165 R CA 0.699 57.000 56.100 0.334 0.000 0.991 165 R CB 0.103 30.456 30.300 0.089 0.000 0.895 165 R HN 0.350 nan 8.270 nan 0.000 0.450 166 L N 1.308 122.659 121.223 0.213 0.000 2.296 166 L HA 0.353 4.685 4.340 -0.015 0.000 0.286 166 L C -0.325 176.616 176.870 0.119 0.000 1.023 166 L CA -0.474 54.510 54.840 0.240 0.000 0.812 166 L CB 1.508 43.638 42.059 0.119 0.000 1.223 166 L HN 0.095 nan 8.230 nan 0.000 0.421 167 H N 2.472 121.675 119.070 0.222 0.000 2.589 167 H HA 0.620 5.167 4.556 -0.015 0.000 0.351 167 H C -0.876 174.531 175.328 0.132 0.000 1.074 167 H CA -0.768 55.381 56.048 0.168 0.000 1.203 167 H CB 2.404 32.292 29.762 0.211 0.000 1.558 167 H HN 0.688 nan 8.280 nan 0.000 0.522 168 A N 3.462 126.381 122.820 0.164 0.000 2.285 168 A HA 0.501 4.812 4.320 -0.015 0.000 0.310 168 A C -0.270 177.361 177.584 0.078 0.000 1.266 168 A CA -0.676 51.430 52.037 0.115 0.000 0.832 168 A CB 0.484 19.533 19.000 0.081 0.000 1.163 168 A HN 0.433 nan 8.150 nan 0.000 0.499 169 V N 0.678 120.626 119.914 0.058 0.000 2.735 169 V HA 0.814 4.925 4.120 -0.015 0.000 0.310 169 V C -3.137 172.960 176.094 0.006 0.000 1.061 169 V CA -2.671 59.641 62.300 0.019 0.000 0.913 169 V CB 1.847 33.660 31.823 -0.017 0.000 1.005 169 V HN 0.564 nan 8.190 nan 0.000 0.428 170 P HA 0.284 nan 4.420 nan 0.000 0.267 170 P C 0.078 177.371 177.300 -0.012 0.000 1.200 170 P CA 0.464 63.562 63.100 -0.003 0.000 0.772 170 P CB 0.434 32.130 31.700 -0.007 0.000 0.855 171 A N 2.950 125.766 122.820 -0.006 0.000 2.507 171 A HA 0.361 4.672 4.320 -0.015 0.000 0.235 171 A C 1.372 178.945 177.584 -0.017 0.000 1.070 171 A CA 0.770 52.801 52.037 -0.009 0.000 0.768 171 A CB -1.287 17.712 19.000 -0.001 0.000 1.011 171 A HN 0.802 nan 8.150 nan 0.000 0.502 172 A N 1.141 123.948 122.820 -0.022 0.000 3.601 172 A HA -0.211 4.100 4.320 -0.015 0.000 0.266 172 A C 0.528 178.088 177.584 -0.039 0.000 1.077 172 A CA 1.414 53.435 52.037 -0.026 0.000 1.228 172 A CB -2.654 16.335 19.000 -0.019 0.000 1.099 172 A HN 0.964 nan 8.150 nan 0.000 0.916 173 N N -0.485 118.186 118.700 -0.048 0.000 2.379 173 N HA 0.480 5.212 4.740 -0.015 0.000 0.260 173 N C -0.103 175.350 175.510 -0.095 0.000 1.254 173 N CA 0.396 53.407 53.050 -0.065 0.000 0.958 173 N CB 0.421 38.869 38.487 -0.065 0.000 1.208 173 N HN 0.273 nan 8.380 nan 0.000 0.532 174 T N 0.797 115.282 114.554 -0.115 0.000 2.795 174 T HA 0.378 4.720 4.350 -0.015 0.000 0.282 174 T C -0.343 174.218 174.700 -0.231 0.000 0.980 174 T CA -0.682 61.324 62.100 -0.157 0.000 1.012 174 T CB 0.887 69.674 68.868 -0.136 0.000 0.936 174 T HN 0.300 nan 8.240 nan 0.000 0.457 175 V N 1.295 121.007 119.914 -0.338 0.000 2.628 175 V HA 0.782 4.893 4.120 -0.015 0.000 0.306 175 V C -0.533 175.156 176.094 -0.675 0.000 1.045 175 V CA -1.057 60.915 62.300 -0.547 0.000 0.905 175 V CB 1.750 33.134 31.823 -0.733 0.000 0.997 175 V HN 0.815 nan 8.190 nan 0.000 0.436 176 K N 3.510 123.473 120.400 -0.728 0.000 2.426 176 K HA 0.641 4.952 4.320 -0.015 0.000 0.254 176 K C -2.072 174.069 176.600 -0.764 0.000 0.936 176 K CA -0.552 55.367 56.287 -0.614 0.000 0.801 176 K CB 1.600 33.904 32.500 -0.326 0.000 1.139 176 K HN 0.653 nan 8.250 nan 0.000 0.424 177 F N 2.736 122.427 119.950 -0.432 0.000 2.480 177 F HA 0.555 5.075 4.527 -0.011 0.000 0.329 177 F C 0.270 176.045 175.800 -0.042 0.000 1.091 177 F CA -0.665 57.052 58.000 -0.471 0.000 0.972 177 F CB 1.763 40.412 39.000 -0.585 0.000 1.150 177 F HN 0.341 nan 8.300 nan 0.000 0.467 178 R N 1.170 121.846 120.500 0.293 0.000 2.744 178 R HA 0.724 5.055 4.340 -0.015 0.000 0.279 178 R C -1.649 174.880 176.300 0.381 0.000 0.977 178 R CA -0.709 55.626 56.100 0.392 0.000 0.906 178 R CB 1.982 32.428 30.300 0.242 0.000 1.197 178 R HN 0.642 nan 8.270 nan 0.000 0.463 179 c N 2.471 121.264 118.600 0.322 0.000 3.517 179 c HA 0.264 4.825 4.570 -0.015 0.000 0.202 179 c C -2.492 171.596 174.090 -0.004 0.000 1.370 179 c CA -1.593 54.711 56.329 -0.043 0.000 1.308 179 c CB 0.285 42.717 42.510 -0.130 0.000 1.840 179 c HN 0.550 nan 8.230 nan 0.000 0.525 180 P HA 0.256 nan 4.420 nan 0.000 0.261 180 P C -0.164 176.889 177.300 -0.411 0.000 1.183 180 P CA 1.210 64.189 63.100 -0.201 0.000 0.761 180 P CB 0.545 32.233 31.700 -0.020 0.000 0.785 181 A N 2.990 125.123 122.820 -1.146 0.000 2.587 181 A HA 0.845 5.157 4.320 -0.015 0.000 0.293 181 A C -0.386 176.622 177.584 -0.960 0.000 1.087 181 A CA -0.265 51.162 52.037 -1.016 0.000 0.692 181 A CB 1.864 20.150 19.000 -1.190 0.000 1.291 181 A HN 0.546 nan 8.150 nan 0.000 0.407 182 G N -1.263 106.951 108.800 -0.976 0.000 2.730 182 G HA2 0.960 4.911 3.960 -0.015 0.000 0.289 182 G HA3 0.960 4.911 3.960 -0.015 0.000 0.289 182 G C -0.184 174.438 174.900 -0.463 0.000 1.341 182 G CA -0.421 44.217 45.100 -0.769 0.000 0.932 182 G HN 2.231 nan 8.290 nan 0.000 0.481 183 G N -0.719 108.051 108.800 -0.049 0.000 2.337 183 G HA2 0.388 4.340 3.960 -0.015 0.000 0.310 183 G HA3 0.388 4.340 3.960 -0.015 0.000 0.310 183 G C -2.117 172.811 174.900 0.047 0.000 1.534 183 G CA -0.767 44.378 45.100 0.075 0.000 0.982 183 G HN 0.937 nan 8.290 nan 0.000 0.672 184 N N 1.084 119.784 118.700 0.000 0.000 2.504 184 N HA 0.695 5.426 4.740 -0.015 0.000 0.280 184 N C -2.642 172.790 175.510 -0.131 0.000 1.052 184 N CA -1.556 51.467 53.050 -0.044 0.000 0.887 184 N CB 2.938 41.395 38.487 -0.049 0.000 1.323 184 N HN 0.311 nan 8.380 nan 0.000 0.509 185 P HA 0.146 nan 4.420 nan 0.000 0.274 185 P C 0.003 177.317 177.300 0.023 0.000 1.256 185 P CA -0.594 62.493 63.100 -0.021 0.000 0.795 185 P CB 0.452 32.145 31.700 -0.012 0.000 1.038 186 M N 2.574 122.206 119.600 0.053 0.000 2.409 186 M HA 0.080 4.551 4.480 -0.015 0.000 0.376 186 M C -2.172 174.212 176.300 0.140 0.000 1.631 186 M CA -1.383 53.985 55.300 0.113 0.000 0.987 186 M CB -1.006 31.654 32.600 0.100 0.000 2.090 186 M HN 0.178 nan 8.290 nan 0.000 0.474 187 P HA 0.283 nan 4.420 nan 0.000 0.276 187 P C -0.939 176.536 177.300 0.292 0.000 1.244 187 P CA -0.422 62.788 63.100 0.182 0.000 0.801 187 P CB 0.260 32.010 31.700 0.084 0.000 1.006 188 T N -1.435 113.238 114.554 0.197 0.000 2.902 188 T HA 0.651 4.992 4.350 -0.015 0.000 0.280 188 T C 0.043 174.894 174.700 0.251 0.000 0.992 188 T CA -0.790 61.424 62.100 0.191 0.000 1.015 188 T CB 0.925 69.863 68.868 0.117 0.000 1.044 188 T HN 0.504 nan 8.240 nan 0.000 0.520 189 M N 1.812 121.557 119.600 0.243 0.000 2.457 189 M HA 0.583 5.054 4.480 -0.015 0.000 0.300 189 M C -1.263 175.136 176.300 0.164 0.000 1.141 189 M CA -0.841 54.597 55.300 0.230 0.000 0.901 189 M CB 1.996 34.823 32.600 0.378 0.000 1.687 189 M HN 1.011 nan 8.290 nan 0.000 0.449 190 R N 2.181 122.718 120.500 0.062 0.000 2.774 190 R HA 0.647 4.978 4.340 -0.015 0.000 0.272 190 R C -2.395 173.901 176.300 -0.007 0.000 1.000 190 R CA -0.808 55.378 56.100 0.144 0.000 0.906 190 R CB 1.263 31.663 30.300 0.167 0.000 1.227 190 R HN 0.699 nan 8.270 nan 0.000 0.468 191 W N 1.720 123.164 121.300 0.240 0.000 2.666 191 W HA 0.586 5.249 4.660 0.005 0.000 0.334 191 W C -0.556 176.106 176.519 0.238 0.000 1.051 191 W CA -0.676 56.819 57.345 0.251 0.000 1.224 191 W CB 1.755 31.396 29.460 0.301 0.000 1.405 191 W HN 0.235 nan 8.180 nan 0.000 0.513 192 L N 2.560 124.015 121.223 0.387 0.000 2.333 192 L HA 0.629 4.960 4.340 -0.015 0.000 0.269 192 L C -0.318 176.573 176.870 0.034 0.000 1.010 192 L CA -1.397 53.567 54.840 0.208 0.000 0.818 192 L CB 2.038 44.152 42.059 0.091 0.000 1.306 192 L HN 0.299 nan 8.230 nan 0.000 0.430 193 K N 1.964 122.279 120.400 -0.142 0.000 2.463 193 K HA 0.296 4.608 4.320 -0.015 0.000 0.255 193 K C -0.575 175.815 176.600 -0.352 0.000 0.942 193 K CA -0.510 55.418 56.287 -0.597 0.000 0.814 193 K CB 0.926 32.921 32.500 -0.841 0.000 1.122 193 K HN 0.632 nan 8.250 nan 0.000 0.425 194 N N 3.071 121.556 118.700 -0.358 0.000 2.727 194 N HA -0.221 4.510 4.740 -0.015 0.000 0.249 194 N C 0.565 176.009 175.510 -0.111 0.000 1.048 194 N CA 1.611 54.546 53.050 -0.191 0.000 0.714 194 N CB -1.272 37.112 38.487 -0.171 0.000 0.959 194 N HN 1.116 nan 8.380 nan 0.000 0.544 195 G N -1.620 107.129 108.800 -0.085 0.000 2.234 195 G HA2 -0.357 3.595 3.960 -0.015 0.000 0.260 195 G HA3 -0.357 3.595 3.960 -0.015 0.000 0.260 195 G C -0.040 174.856 174.900 -0.006 0.000 0.987 195 G CA 0.964 46.042 45.100 -0.036 0.000 0.625 195 G HN 0.550 nan 8.290 nan 0.000 0.532 196 K N 0.775 121.171 120.400 -0.007 0.000 2.203 196 K HA 0.483 4.794 4.320 -0.015 0.000 0.251 196 K C 0.023 176.694 176.600 0.117 0.000 0.944 196 K CA -0.863 55.448 56.287 0.040 0.000 0.829 196 K CB 2.181 34.689 32.500 0.013 0.000 1.125 196 K HN 0.304 nan 8.250 nan 0.000 0.430 197 E N 2.623 122.923 120.200 0.166 0.000 2.652 197 E HA -0.131 4.210 4.350 -0.015 0.000 0.255 197 E C -1.302 175.538 176.600 0.400 0.000 0.952 197 E CA 0.197 56.750 56.400 0.255 0.000 0.947 197 E CB 0.315 30.145 29.700 0.217 0.000 0.912 197 E HN 0.414 nan 8.360 nan 0.000 0.489 198 F N 4.919 125.033 119.950 0.272 0.000 2.391 198 F HA 0.339 4.855 4.527 -0.018 0.000 0.359 198 F C -0.286 175.799 175.800 0.475 0.000 1.122 198 F CA -0.771 57.448 58.000 0.365 0.000 1.120 198 F CB 0.536 39.648 39.000 0.186 0.000 1.142 198 F HN 0.299 nan 8.300 nan 0.000 0.483 199 K N 4.240 124.822 120.400 0.303 0.000 2.221 199 K HA 0.227 4.538 4.320 -0.015 0.000 0.243 199 K C 0.751 177.212 176.600 -0.231 0.000 0.968 199 K CA -0.964 55.283 56.287 -0.066 0.000 0.846 199 K CB 1.629 33.976 32.500 -0.256 0.000 1.141 199 K HN 0.558 nan 8.250 nan 0.000 0.434 200 Q N 1.436 121.022 119.800 -0.357 0.000 2.133 200 Q HA -0.242 4.089 4.340 -0.015 0.000 0.208 200 Q C 1.490 177.346 176.000 -0.240 0.000 0.991 200 Q CA 1.801 57.343 55.803 -0.436 0.000 0.867 200 Q CB -0.091 28.407 28.738 -0.400 0.000 0.911 200 Q HN 0.711 nan 8.270 nan 0.000 0.417 201 E N -0.104 119.948 120.200 -0.247 0.000 2.478 201 E HA -0.172 4.170 4.350 -0.015 0.000 0.198 201 E C 0.998 177.553 176.600 -0.075 0.000 1.046 201 E CA 0.674 56.978 56.400 -0.160 0.000 0.870 201 E CB -0.440 29.169 29.700 -0.153 0.000 0.818 201 E HN 0.606 nan 8.360 nan 0.000 0.527 202 H N 1.257 120.365 119.070 0.063 0.000 2.521 202 H HA 0.039 4.585 4.556 -0.016 0.000 0.286 202 H C 0.901 176.350 175.328 0.202 0.000 1.034 202 H CA 1.117 57.266 56.048 0.167 0.000 1.278 202 H CB 0.146 30.087 29.762 0.298 0.000 1.386 202 H HN 0.208 nan 8.280 nan 0.000 0.567 203 R N -0.412 120.250 120.500 0.269 0.000 2.808 203 R HA 0.204 4.535 4.340 -0.015 0.000 0.272 203 R C -0.051 176.318 176.300 0.115 0.000 0.995 203 R CA -0.777 55.455 56.100 0.219 0.000 0.917 203 R CB 1.122 31.598 30.300 0.293 0.000 1.217 203 R HN -0.164 nan 8.270 nan 0.000 0.471 204 I N 1.488 122.109 120.570 0.085 0.000 2.163 204 I HA -0.141 4.020 4.170 -0.015 0.000 0.243 204 I C 2.203 178.334 176.117 0.024 0.000 1.085 204 I CA 2.294 63.620 61.300 0.043 0.000 1.347 204 I CB -1.431 36.590 38.000 0.036 0.000 1.044 204 I HN 1.027 nan 8.210 nan 0.000 0.408 205 G N -0.452 108.369 108.800 0.036 0.000 2.598 205 G HA2 0.231 4.183 3.960 -0.015 0.000 0.215 205 G HA3 0.231 4.183 3.960 -0.015 0.000 0.215 205 G C 1.094 175.997 174.900 0.004 0.000 1.131 205 G CA 0.718 45.827 45.100 0.016 0.000 0.785 205 G HN 0.708 nan 8.290 nan 0.000 0.539 206 G N -0.528 108.283 108.800 0.018 0.000 2.645 206 G HA2 0.060 4.011 3.960 -0.015 0.000 0.246 206 G HA3 0.060 4.011 3.960 -0.015 0.000 0.246 206 G C -0.204 174.722 174.900 0.043 0.000 1.322 206 G CA 0.268 45.338 45.100 -0.050 0.000 0.898 206 G HN 1.611 nan 8.290 nan 0.000 0.573 207 Y N -2.400 117.826 120.300 -0.122 0.000 2.609 207 Y HA 0.820 5.361 4.550 -0.015 0.000 0.336 207 Y C -0.691 175.144 175.900 -0.109 0.000 1.129 207 Y CA -1.629 56.405 58.100 -0.110 0.000 1.040 207 Y CB 1.303 39.696 38.460 -0.113 0.000 1.310 207 Y HN 0.517 nan 8.280 nan 0.000 0.460 208 K N 2.126 122.586 120.400 0.099 0.000 2.221 208 K HA 0.651 4.962 4.320 -0.015 0.000 0.258 208 K C -1.377 175.275 176.600 0.086 0.000 0.944 208 K CA -1.046 55.257 56.287 0.027 0.000 0.823 208 K CB 2.581 35.064 32.500 -0.029 0.000 1.113 208 K HN 0.635 nan 8.250 nan 0.000 0.431 209 V N 3.030 122.998 119.914 0.090 0.000 2.384 209 V HA 0.369 4.480 4.120 -0.015 0.000 0.287 209 V C 0.075 176.215 176.094 0.076 0.000 1.020 209 V CA -0.835 61.542 62.300 0.128 0.000 0.850 209 V CB 1.433 33.391 31.823 0.224 0.000 0.987 209 V HN 0.586 nan 8.190 nan 0.000 0.436 210 R N 4.089 124.636 120.500 0.079 0.000 2.278 210 R HA 0.321 4.653 4.340 -0.015 0.000 0.322 210 R C 0.815 177.135 176.300 0.033 0.000 1.058 210 R CA -0.405 55.727 56.100 0.054 0.000 0.991 210 R CB 0.337 30.666 30.300 0.049 0.000 1.140 210 R HN 0.726 nan 8.270 nan 0.000 0.518 211 N N 2.179 120.843 118.700 -0.061 0.000 2.149 211 N HA -0.205 4.527 4.740 -0.015 0.000 0.188 211 N C 0.865 176.060 175.510 -0.526 0.000 1.019 211 N CA 1.490 54.369 53.050 -0.285 0.000 0.857 211 N CB 0.189 38.521 38.487 -0.258 0.000 0.997 211 N HN 0.573 nan 8.380 nan 0.000 0.426 212 Q N -0.134 119.498 119.800 -0.279 0.000 2.170 212 Q HA -0.083 4.249 4.340 -0.015 0.000 0.203 212 Q C 0.922 176.705 176.000 -0.363 0.000 0.976 212 Q CA 1.356 56.979 55.803 -0.299 0.000 0.858 212 Q CB -0.305 28.364 28.738 -0.115 0.000 0.907 212 Q HN 0.608 nan 8.270 nan 0.000 0.433 213 H N -3.077 115.917 119.070 -0.126 0.000 2.594 213 H HA 0.143 4.690 4.556 -0.015 0.000 0.279 213 H C -0.821 174.658 175.328 0.253 0.000 1.042 213 H CA -0.577 55.514 56.048 0.072 0.000 1.177 213 H CB 0.045 29.848 29.762 0.068 0.000 1.524 213 H HN 0.212 nan 8.280 nan 0.000 0.537 214 W N 1.611 123.042 121.300 0.219 0.000 5.770 214 W HA -0.252 4.398 4.660 -0.016 0.000 0.389 214 W C -0.202 176.534 176.519 0.361 0.000 1.469 214 W CA 0.585 58.084 57.345 0.256 0.000 0.975 214 W CB -2.197 27.381 29.460 0.195 0.000 2.622 214 W HN 0.231 nan 8.180 nan 0.000 1.500 215 S N -0.648 115.323 115.700 0.451 0.000 2.568 215 S HA 0.829 5.290 4.470 -0.015 0.000 0.293 215 S C -0.957 173.733 174.600 0.150 0.000 1.089 215 S CA -1.354 57.052 58.200 0.343 0.000 0.945 215 S CB 2.600 65.903 63.200 0.171 0.000 1.077 215 S HN 0.372 nan 8.310 nan 0.000 0.485 216 L N 2.091 123.204 121.223 -0.184 0.000 2.307 216 L HA 0.730 5.062 4.340 -0.015 0.000 0.284 216 L C -1.416 175.222 176.870 -0.386 0.000 1.023 216 L CA -0.693 53.820 54.840 -0.546 0.000 0.810 216 L CB 0.712 41.910 42.059 -1.435 0.000 1.231 216 L HN 0.814 nan 8.230 nan 0.000 0.423 217 I N 5.831 126.255 120.570 -0.242 0.000 2.466 217 I HA 0.436 4.597 4.170 -0.015 0.000 0.289 217 I C -0.692 175.326 176.117 -0.165 0.000 1.026 217 I CA -0.444 60.716 61.300 -0.234 0.000 1.078 217 I CB 1.928 39.835 38.000 -0.155 0.000 1.249 217 I HN 0.577 nan 8.210 nan 0.000 0.429 218 M N 5.590 125.052 119.600 -0.231 0.000 2.085 218 M HA 0.376 4.848 4.480 -0.015 0.000 0.309 218 M C -0.635 175.583 176.300 -0.136 0.000 0.947 218 M CA -0.420 54.800 55.300 -0.133 0.000 0.918 218 M CB 1.776 34.278 32.600 -0.163 0.000 1.504 218 M HN 0.487 nan 8.290 nan 0.000 0.420 219 E N 1.126 121.278 120.200 -0.080 0.000 2.349 219 E HA 0.323 4.664 4.350 -0.015 0.000 0.265 219 E C -0.124 176.442 176.600 -0.057 0.000 1.064 219 E CA -0.389 55.965 56.400 -0.078 0.000 0.886 219 E CB 0.882 30.547 29.700 -0.059 0.000 1.036 219 E HN 0.693 nan 8.360 nan 0.000 0.413 220 S N 0.080 115.745 115.700 -0.058 0.000 3.310 220 S HA -0.155 4.306 4.470 -0.015 0.000 0.381 220 S C 0.181 174.761 174.600 -0.032 0.000 0.908 220 S CA 0.283 58.459 58.200 -0.039 0.000 1.333 220 S CB -1.974 61.212 63.200 -0.024 0.000 0.931 220 S HN 0.506 nan 8.310 nan 0.000 0.570 221 V N 0.069 119.953 119.914 -0.049 0.000 2.843 221 V HA 0.697 4.809 4.120 -0.015 0.000 0.305 221 V C 0.708 176.795 176.094 -0.012 0.000 1.065 221 V CA -0.088 62.190 62.300 -0.038 0.000 1.116 221 V CB 1.242 33.023 31.823 -0.070 0.000 0.968 221 V HN 0.921 nan 8.190 nan 0.000 0.487 222 V N -0.063 119.856 119.914 0.008 0.000 3.074 222 V HA 0.618 4.729 4.120 -0.015 0.000 0.314 222 V C -1.998 174.112 176.094 0.026 0.000 1.117 222 V CA -2.040 60.271 62.300 0.019 0.000 1.014 222 V CB 1.200 33.041 31.823 0.029 0.000 1.057 222 V HN 0.583 nan 8.190 nan 0.000 0.438 223 P HA -0.143 nan 4.420 nan 0.000 0.216 223 P C 1.761 179.085 177.300 0.040 0.000 1.153 223 P CA 2.356 65.475 63.100 0.032 0.000 0.858 223 P CB -0.003 31.714 31.700 0.029 0.000 0.789 224 S N -1.725 114.002 115.700 0.045 0.000 2.537 224 S HA -0.117 4.344 4.470 -0.015 0.000 0.240 224 S C 1.365 176.006 174.600 0.068 0.000 0.981 224 S CA 1.006 59.237 58.200 0.052 0.000 0.948 224 S CB -0.960 62.275 63.200 0.059 0.000 0.759 224 S HN 0.113 nan 8.310 nan 0.000 0.531 225 D N 1.986 122.432 120.400 0.077 0.000 2.348 225 D HA 0.031 4.662 4.640 -0.015 0.000 0.211 225 D C 0.854 177.234 176.300 0.133 0.000 0.998 225 D CA 0.317 54.386 54.000 0.116 0.000 0.873 225 D CB -0.036 40.807 40.800 0.073 0.000 0.925 225 D HN 0.667 nan 8.370 nan 0.000 0.524 226 K N 1.014 121.455 120.400 0.068 0.000 2.469 226 K HA 0.323 4.634 4.320 -0.015 0.000 0.274 226 K C 0.548 177.138 176.600 -0.016 0.000 0.983 226 K CA 0.159 56.464 56.287 0.030 0.000 0.974 226 K CB 1.021 33.540 32.500 0.032 0.000 0.913 226 K HN 0.039 nan 8.250 nan 0.000 0.493 227 G N 0.974 109.677 108.800 -0.160 0.000 2.359 227 G HA2 -0.026 3.925 3.960 -0.015 0.000 0.293 227 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.293 227 G C -1.748 172.951 174.900 -0.335 0.000 1.300 227 G CA -1.000 43.961 45.100 -0.232 0.000 0.888 227 G HN 0.585 nan 8.290 nan 0.000 0.541 228 N N -0.018 118.517 118.700 -0.275 0.000 2.426 228 N HA 0.577 5.308 4.740 -0.015 0.000 0.275 228 N C -1.450 173.802 175.510 -0.431 0.000 1.019 228 N CA 0.037 52.985 53.050 -0.169 0.000 0.941 228 N CB 1.043 39.495 38.487 -0.058 0.000 1.123 228 N HN 0.389 nan 8.380 nan 0.000 0.486 229 Y N 0.276 120.501 120.300 -0.126 0.000 2.328 229 Y HA 0.328 4.869 4.550 -0.015 0.000 0.336 229 Y C 0.308 176.282 175.900 0.123 0.000 0.960 229 Y CA -0.569 57.513 58.100 -0.031 0.000 1.134 229 Y CB 1.629 40.005 38.460 -0.139 0.000 1.166 229 Y HN 0.234 nan 8.280 nan 0.000 0.464 230 T N 3.001 117.708 114.554 0.255 0.000 2.792 230 T HA 0.376 4.717 4.350 -0.015 0.000 0.280 230 T C -0.609 174.037 174.700 -0.090 0.000 0.990 230 T CA -0.725 61.429 62.100 0.089 0.000 0.960 230 T CB 0.147 69.014 68.868 -0.001 0.000 0.939 230 T HN 0.753 nan 8.240 nan 0.000 0.439 231 c N 2.418 120.726 118.600 -0.487 0.000 2.285 231 c HA 0.804 5.365 4.570 -0.015 0.000 0.335 231 c C 0.207 174.116 174.090 -0.303 0.000 1.267 231 c CA -1.000 54.745 56.329 -0.974 0.000 1.762 231 c CB -1.061 40.714 42.510 -1.225 0.000 2.365 231 c HN 0.632 nan 8.230 nan 0.000 0.527 232 V N 5.016 124.801 119.914 -0.215 0.000 2.394 232 V HA 0.523 4.635 4.120 -0.015 0.000 0.282 232 V C 0.097 176.179 176.094 -0.019 0.000 1.031 232 V CA -0.189 62.082 62.300 -0.049 0.000 0.881 232 V CB 1.322 33.135 31.823 -0.017 0.000 0.982 232 V HN 0.841 nan 8.190 nan 0.000 0.451 233 V N 5.457 125.367 119.914 -0.006 0.000 2.448 233 V HA 0.610 4.721 4.120 -0.015 0.000 0.295 233 V C -0.261 175.801 176.094 -0.053 0.000 1.025 233 V CA -0.470 61.822 62.300 -0.012 0.000 0.859 233 V CB 1.758 33.514 31.823 -0.111 0.000 0.988 233 V HN 1.024 nan 8.190 nan 0.000 0.431 234 E N 3.979 124.185 120.200 0.009 0.000 2.413 234 E HA 0.623 4.964 4.350 -0.015 0.000 0.277 234 E C -1.435 175.185 176.600 0.034 0.000 0.958 234 E CA -0.970 55.432 56.400 0.003 0.000 0.779 234 E CB 2.895 32.608 29.700 0.022 0.000 1.278 234 E HN 0.777 nan 8.360 nan 0.000 0.456 235 N N -0.819 117.903 118.700 0.036 0.000 3.039 235 N HA 0.096 4.828 4.740 -0.015 0.000 0.257 235 N C -0.026 175.539 175.510 0.092 0.000 1.497 235 N CA -0.726 52.359 53.050 0.059 0.000 0.861 235 N CB 0.400 38.915 38.487 0.047 0.000 1.479 235 N HN 0.459 nan 8.380 nan 0.000 0.547 236 E N -1.262 119.014 120.200 0.127 0.000 2.267 236 E HA -0.145 4.196 4.350 -0.015 0.000 0.197 236 E C 0.087 176.844 176.600 0.263 0.000 0.998 236 E CA 1.246 57.751 56.400 0.176 0.000 0.830 236 E CB -0.281 29.540 29.700 0.203 0.000 0.751 236 E HN 0.429 nan 8.360 nan 0.000 0.491 237 Y N -0.294 119.999 120.300 -0.012 0.000 2.466 237 Y HA 0.283 4.822 4.550 -0.017 0.000 0.272 237 Y C 0.899 176.778 175.900 -0.035 0.000 1.169 237 Y CA 0.328 58.416 58.100 -0.021 0.000 1.285 237 Y CB 1.210 39.659 38.460 -0.018 0.000 1.078 237 Y HN -0.055 nan 8.280 nan 0.000 0.523 238 G N -1.356 107.497 108.800 0.087 0.000 2.340 238 G HA2 0.362 4.313 3.960 -0.015 0.000 0.298 238 G HA3 0.362 4.313 3.960 -0.015 0.000 0.298 238 G C -1.653 173.233 174.900 -0.023 0.000 1.498 238 G CA -0.745 44.361 45.100 0.009 0.000 0.847 238 G HN -0.112 nan 8.290 nan 0.000 0.594 239 S N -0.313 115.358 115.700 -0.050 0.000 2.672 239 S HA 0.757 5.218 4.470 -0.015 0.000 0.291 239 S C -0.358 174.187 174.600 -0.092 0.000 1.145 239 S CA -0.624 57.540 58.200 -0.059 0.000 1.013 239 S CB 0.323 63.507 63.200 -0.027 0.000 1.017 239 S HN 1.347 nan 8.310 nan 0.000 0.487 240 I N 2.924 123.405 120.570 -0.149 0.000 2.785 240 I HA 0.716 4.877 4.170 -0.015 0.000 0.302 240 I C -0.869 175.233 176.117 -0.025 0.000 1.069 240 I CA -0.922 60.283 61.300 -0.158 0.000 1.045 240 I CB 2.388 40.144 38.000 -0.406 0.000 1.236 240 I HN 0.723 nan 8.210 nan 0.000 0.429 241 N N 1.884 120.665 118.700 0.135 0.000 2.525 241 N HA 0.492 5.224 4.740 -0.015 0.000 0.270 241 N C -1.750 173.966 175.510 0.343 0.000 1.321 241 N CA -0.683 52.505 53.050 0.231 0.000 0.797 241 N CB 2.610 41.138 38.487 0.069 0.000 1.529 241 N HN 0.908 nan 8.380 nan 0.000 0.491 242 H N -0.914 118.177 119.070 0.034 0.000 2.961 242 H HA 0.518 5.062 4.556 -0.019 0.000 0.371 242 H C -1.559 173.587 175.328 -0.303 0.000 1.190 242 H CA -0.097 55.827 56.048 -0.207 0.000 1.138 242 H CB 2.461 31.903 29.762 -0.533 0.000 1.816 242 H HN 0.585 nan 8.280 nan 0.000 0.551 243 T N 3.583 117.692 114.554 -0.741 0.000 2.886 243 T HA 0.341 4.682 4.350 -0.015 0.000 0.292 243 T C -1.382 172.954 174.700 -0.608 0.000 1.012 243 T CA -0.497 61.323 62.100 -0.466 0.000 0.982 243 T CB 0.464 69.173 68.868 -0.265 0.000 1.018 243 T HN 0.373 nan 8.240 nan 0.000 0.451 244 Y N 0.906 121.099 120.300 -0.179 0.000 2.487 244 Y HA 0.540 5.084 4.550 -0.011 0.000 0.337 244 Y C 0.232 176.070 175.900 -0.104 0.000 1.076 244 Y CA -0.970 57.008 58.100 -0.204 0.000 1.115 244 Y CB 1.500 39.522 38.460 -0.731 0.000 1.235 244 Y HN 0.682 nan 8.280 nan 0.000 0.468 245 H N 2.309 121.472 119.070 0.156 0.000 2.505 245 H HA 0.517 5.063 4.556 -0.016 0.000 0.338 245 H C -1.774 173.700 175.328 0.244 0.000 1.057 245 H CA -0.829 55.310 56.048 0.151 0.000 1.202 245 H CB 1.215 31.034 29.762 0.095 0.000 1.466 245 H HN 0.558 nan 8.280 nan 0.000 0.499 246 L N 4.814 125.828 121.223 -0.349 0.000 2.287 246 L HA 0.387 4.718 4.340 -0.015 0.000 0.287 246 L C -1.187 175.599 176.870 -0.140 0.000 1.022 246 L CA -0.371 54.451 54.840 -0.029 0.000 0.814 246 L CB 1.274 43.403 42.059 0.117 0.000 1.217 246 L HN 0.707 nan 8.230 nan 0.000 0.420 247 D N 3.588 124.042 120.400 0.089 0.000 2.391 247 D HA 0.399 5.030 4.640 -0.015 0.000 0.245 247 D C -1.265 175.084 176.300 0.082 0.000 1.069 247 D CA -0.170 53.906 54.000 0.127 0.000 0.831 247 D CB 2.082 43.013 40.800 0.218 0.000 1.204 247 D HN 0.292 nan 8.370 nan 0.000 0.503 248 V N 4.635 124.584 119.914 0.059 0.000 2.318 248 V HA 0.245 4.356 4.120 -0.015 0.000 0.271 248 V C 0.794 176.911 176.094 0.038 0.000 1.030 248 V CA -0.745 61.576 62.300 0.036 0.000 0.844 248 V CB 1.127 32.963 31.823 0.023 0.000 1.015 248 V HN 0.421 nan 8.190 nan 0.000 0.460 249 V N 0.000 119.934 119.914 0.033 0.000 2.409 249 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 249 V CA 0.000 62.318 62.300 0.029 0.000 1.235 249 V CB 0.000 31.838 31.823 0.026 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556