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 3md1_1_A DATA FIRST_RESID 161 DATA SEQUENCE TFNLFVGDLN VNVDDETLRN AFKDFPSYLS GHVMWDMQTG SSRGYGFVSF DATA SEQUENCE TSQDDAQNAM DSMQGQDLNG RPLRINWAAK LEH 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 161 T HA 0.000 nan 4.350 nan 0.000 0.228 161 T C 0.000 174.397 174.700 -0.505 0.000 1.109 161 T CA 0.000 61.961 62.100 -0.231 0.000 1.349 161 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 162 F N 0.931 120.996 119.950 0.191 0.000 2.507 162 F HA 0.641 5.174 4.527 0.010 0.000 0.328 162 F C 0.068 176.122 175.800 0.424 0.000 1.136 162 F CA -0.671 57.505 58.000 0.292 0.000 0.930 162 F CB 2.104 41.290 39.000 0.310 0.000 1.166 162 F HN 0.664 nan 8.300 nan 0.000 0.436 163 N N 3.592 122.631 118.700 0.566 0.000 2.296 163 N HA 0.643 5.386 4.740 0.005 0.000 0.294 163 N C -1.557 174.236 175.510 0.472 0.000 1.033 163 N CA -0.725 52.589 53.050 0.440 0.000 0.839 163 N CB 2.157 40.798 38.487 0.257 0.000 1.395 163 N HN 0.390 nan 8.380 nan 0.000 0.479 164 L N 2.082 123.511 121.223 0.343 0.000 2.295 164 L HA 0.478 4.821 4.340 0.005 0.000 0.285 164 L C -0.641 176.382 176.870 0.255 0.000 1.035 164 L CA -0.861 54.084 54.840 0.175 0.000 0.806 164 L CB 0.806 42.853 42.059 -0.020 0.000 1.214 164 L HN 0.491 nan 8.230 nan 0.000 0.426 165 F N 3.951 123.949 119.950 0.080 0.000 2.424 165 F HA 0.425 4.954 4.527 0.004 0.000 0.356 165 F C -0.314 175.397 175.800 -0.148 0.000 1.110 165 F CA -0.408 57.538 58.000 -0.090 0.000 1.161 165 F CB 0.994 39.953 39.000 -0.068 0.000 1.115 165 F HN 0.043 nan 8.300 nan 0.000 0.507 166 V N 7.184 126.672 119.914 -0.710 0.000 2.326 166 V HA 0.536 4.659 4.120 0.005 0.000 0.281 166 V C 0.510 176.276 176.094 -0.547 0.000 1.015 166 V CA -0.428 61.619 62.300 -0.421 0.000 0.823 166 V CB 0.588 32.239 31.823 -0.287 0.000 1.009 166 V HN 0.986 nan 8.190 nan 0.000 0.436 167 G N 2.137 110.785 108.800 -0.254 0.000 2.552 167 G HA2 0.533 4.496 3.960 0.005 0.000 0.318 167 G HA3 0.533 4.496 3.960 0.005 0.000 0.318 167 G C 0.010 174.933 174.900 0.037 0.000 1.240 167 G CA -0.199 44.871 45.100 -0.049 0.000 1.002 167 G HN 0.765 nan 8.290 nan 0.000 0.493 168 D N -1.833 118.619 120.400 0.088 0.000 2.746 168 D HA -0.167 4.476 4.640 0.005 0.000 0.236 168 D C 0.061 176.388 176.300 0.046 0.000 1.129 168 D CA 0.410 54.453 54.000 0.072 0.000 0.691 168 D CB -1.462 39.377 40.800 0.065 0.000 1.077 168 D HN 0.310 nan 8.370 nan 0.000 0.432 169 L N 0.499 121.742 121.223 0.033 0.000 2.331 169 L HA 0.252 4.595 4.340 0.005 0.000 0.278 169 L C 1.282 178.163 176.870 0.019 0.000 1.106 169 L CA -0.724 54.126 54.840 0.018 0.000 0.824 169 L CB 0.783 42.837 42.059 -0.008 0.000 1.142 169 L HN 0.171 nan 8.230 nan 0.000 0.443 170 N N 1.722 120.433 118.700 0.018 0.000 2.356 170 N HA -0.074 4.669 4.740 0.005 0.000 0.252 170 N C 1.019 176.532 175.510 0.005 0.000 1.241 170 N CA 0.025 53.083 53.050 0.013 0.000 0.861 170 N CB 1.481 39.975 38.487 0.010 0.000 1.075 170 N HN 0.518 nan 8.380 nan 0.000 0.461 171 V N 1.347 121.264 119.914 0.005 0.000 3.026 171 V HA -0.181 3.942 4.120 0.005 0.000 0.265 171 V C 1.684 177.772 176.094 -0.009 0.000 1.121 171 V CA 1.757 64.056 62.300 -0.002 0.000 1.142 171 V CB -0.855 30.969 31.823 0.002 0.000 0.730 171 V HN 0.766 nan 8.190 nan 0.000 0.503 172 N N 0.506 119.201 118.700 -0.007 0.000 2.461 172 N HA 0.004 4.747 4.740 0.005 0.000 0.188 172 N C 0.294 175.797 175.510 -0.012 0.000 1.134 172 N CA 0.305 53.348 53.050 -0.012 0.000 0.878 172 N CB -0.397 38.084 38.487 -0.010 0.000 0.972 172 N HN 0.433 nan 8.380 nan 0.000 0.456 173 V N 2.916 122.827 119.914 -0.006 0.000 2.427 173 V HA 0.094 4.218 4.120 0.005 0.000 0.268 173 V C -0.068 176.024 176.094 -0.004 0.000 1.046 173 V CA -0.566 61.735 62.300 0.001 0.000 0.970 173 V CB 0.261 32.092 31.823 0.013 0.000 1.001 173 V HN 0.380 nan 8.190 nan 0.000 0.476 174 D N 3.021 123.417 120.400 -0.006 0.000 2.549 174 D HA 0.211 4.854 4.640 0.005 0.000 0.270 174 D C 0.700 177.007 176.300 0.012 0.000 1.181 174 D CA -0.812 53.181 54.000 -0.012 0.000 1.070 174 D CB 0.599 41.378 40.800 -0.035 0.000 1.154 174 D HN 0.226 nan 8.370 nan 0.000 0.602 175 D N -0.503 119.907 120.400 0.016 0.000 2.116 175 D HA -0.201 4.442 4.640 0.005 0.000 0.193 175 D C 1.547 177.862 176.300 0.024 0.000 0.998 175 D CA 1.348 55.365 54.000 0.030 0.000 0.836 175 D CB -0.108 40.711 40.800 0.032 0.000 0.951 175 D HN 0.705 nan 8.370 nan 0.000 0.449 176 E N -0.083 120.125 120.200 0.012 0.000 2.058 176 E HA -0.174 4.179 4.350 0.005 0.000 0.194 176 E C 1.741 178.352 176.600 0.019 0.000 0.997 176 E CA 1.603 58.010 56.400 0.011 0.000 0.801 176 E CB 0.101 29.801 29.700 -0.000 0.000 0.746 176 E HN 0.157 nan 8.360 nan 0.000 0.450 177 T N 1.549 116.114 114.554 0.018 0.000 2.708 177 T HA -0.176 4.177 4.350 0.005 0.000 0.266 177 T C 1.817 176.552 174.700 0.058 0.000 1.037 177 T CA 1.256 63.370 62.100 0.024 0.000 1.146 177 T CB -0.318 68.560 68.868 0.016 0.000 0.865 177 T HN 0.134 nan 8.240 nan 0.000 0.435 178 L N 1.157 122.429 121.223 0.081 0.000 2.017 178 L HA -0.012 4.331 4.340 0.005 0.000 0.208 178 L C 2.481 179.482 176.870 0.218 0.000 1.073 178 L CA 1.728 56.662 54.840 0.156 0.000 0.745 178 L CB -0.434 41.692 42.059 0.112 0.000 0.894 178 L HN 0.050 nan 8.230 nan 0.000 0.432 179 R N -0.458 120.123 120.500 0.136 0.000 2.091 179 R HA -0.150 4.193 4.340 0.005 0.000 0.238 179 R C 2.043 178.360 176.300 0.029 0.000 1.136 179 R CA 1.531 57.708 56.100 0.127 0.000 0.959 179 R CB -0.564 29.798 30.300 0.102 0.000 0.856 179 R HN 0.428 nan 8.270 nan 0.000 0.437 180 N N 0.512 119.221 118.700 0.016 0.000 2.205 180 N HA -0.131 4.612 4.740 0.005 0.000 0.186 180 N C 1.427 176.906 175.510 -0.052 0.000 1.015 180 N CA 1.456 54.485 53.050 -0.034 0.000 0.862 180 N CB -0.203 38.269 38.487 -0.025 0.000 0.986 180 N HN 0.262 nan 8.380 nan 0.000 0.429 181 A N -1.163 121.656 122.820 -0.002 0.000 2.067 181 A HA 0.079 4.402 4.320 0.005 0.000 0.217 181 A C 1.272 178.704 177.584 -0.254 0.000 1.156 181 A CA 0.754 52.716 52.037 -0.125 0.000 0.683 181 A CB -0.237 18.692 19.000 -0.118 0.000 0.808 181 A HN 0.236 nan 8.150 nan 0.000 0.455 182 F N -1.425 118.549 119.950 0.041 0.000 2.784 182 F HA 0.252 4.781 4.527 0.003 0.000 0.323 182 F C 1.794 177.438 175.800 -0.259 0.000 1.085 182 F CA -0.279 57.813 58.000 0.153 0.000 1.196 182 F CB 0.264 39.369 39.000 0.174 0.000 1.053 182 F HN -0.055 nan 8.300 nan 0.000 0.578 183 K N 0.597 120.682 120.400 -0.525 0.000 2.107 183 K HA -0.226 4.097 4.320 0.005 0.000 0.211 183 K C 0.601 176.923 176.600 -0.464 0.000 1.049 183 K CA 1.960 57.698 56.287 -0.915 0.000 0.927 183 K CB -0.197 32.065 32.500 -0.397 0.000 0.714 183 K HN 0.257 nan 8.250 nan 0.000 0.452 184 D N -0.882 119.372 120.400 -0.243 0.000 2.349 184 D HA 0.032 4.675 4.640 0.005 0.000 0.214 184 D C -0.022 176.206 176.300 -0.119 0.000 1.063 184 D CA 0.118 54.013 54.000 -0.175 0.000 0.847 184 D CB 0.059 40.719 40.800 -0.233 0.000 0.933 184 D HN -0.025 nan 8.370 nan 0.000 0.513 185 F N 1.702 121.705 119.950 0.088 0.000 2.471 185 F HA 0.187 4.717 4.527 0.004 0.000 0.353 185 F C -1.588 174.392 175.800 0.300 0.000 1.113 185 F CA -1.982 56.157 58.000 0.232 0.000 1.262 185 F CB 0.057 39.314 39.000 0.429 0.000 1.146 185 F HN -0.278 nan 8.300 nan 0.000 0.578 186 P HA -0.021 nan 4.420 nan 0.000 0.262 186 P C 0.203 177.777 177.300 0.456 0.000 1.182 186 P CA 0.847 64.145 63.100 0.330 0.000 0.761 186 P CB 0.563 32.405 31.700 0.237 0.000 0.795 187 S N -0.676 115.244 115.700 0.366 0.000 2.929 187 S HA -0.261 4.212 4.470 0.005 0.000 0.271 187 S C 0.314 175.142 174.600 0.380 0.000 1.295 187 S CA 0.615 59.041 58.200 0.377 0.000 1.277 187 S CB -2.522 60.909 63.200 0.385 0.000 1.557 187 S HN 0.662 nan 8.310 nan 0.000 0.666 188 Y N 1.949 122.362 120.300 0.188 0.000 2.712 188 Y HA 0.273 4.825 4.550 0.004 0.000 0.333 188 Y C 1.059 176.874 175.900 -0.141 0.000 1.225 188 Y CA 0.874 58.829 58.100 -0.242 0.000 1.499 188 Y CB 0.190 38.599 38.460 -0.084 0.000 1.288 188 Y HN 0.202 nan 8.280 nan 0.000 0.575 189 L N 3.706 124.360 121.223 -0.949 0.000 2.515 189 L HA 0.244 4.587 4.340 0.005 0.000 0.202 189 L C 0.167 176.473 176.870 -0.940 0.000 1.056 189 L CA 0.632 55.074 54.840 -0.663 0.000 0.847 189 L CB 0.135 41.990 42.059 -0.341 0.000 1.131 189 L HN 0.729 nan 8.230 nan 0.000 0.484 190 S N -1.516 113.453 115.700 -1.217 0.000 2.595 190 S HA 0.730 5.203 4.470 0.005 0.000 0.270 190 S C -0.746 173.587 174.600 -0.445 0.000 1.145 190 S CA -0.310 57.486 58.200 -0.673 0.000 0.825 190 S CB 1.788 64.811 63.200 -0.295 0.000 1.107 190 S HN 0.118 nan 8.310 nan 0.000 0.461 191 G N -0.024 108.627 108.800 -0.248 0.000 2.706 191 G HA2 0.717 4.680 3.960 0.005 0.000 0.297 191 G HA3 0.717 4.680 3.960 0.005 0.000 0.297 191 G C -2.154 172.540 174.900 -0.344 0.000 1.403 191 G CA -0.614 44.410 45.100 -0.127 0.000 0.954 191 G HN 0.800 nan 8.290 nan 0.000 0.500 192 H N -0.657 118.476 119.070 0.106 0.000 2.856 192 H HA 0.465 5.024 4.556 0.005 0.000 0.355 192 H C -0.611 174.786 175.328 0.114 0.000 1.079 192 H CA -0.651 55.476 56.048 0.132 0.000 1.240 192 H CB 2.413 32.277 29.762 0.169 0.000 1.701 192 H HN 0.419 nan 8.280 nan 0.000 0.527 193 V N 4.317 124.360 119.914 0.215 0.000 2.432 193 V HA 0.153 4.276 4.120 0.005 0.000 0.275 193 V C 0.189 176.399 176.094 0.193 0.000 1.043 193 V CA -0.637 61.736 62.300 0.122 0.000 0.925 193 V CB 0.806 32.675 31.823 0.077 0.000 0.985 193 V HN 0.684 nan 8.190 nan 0.000 0.466 194 M N 6.145 125.757 119.600 0.019 0.000 2.217 194 M HA 0.348 4.831 4.480 0.005 0.000 0.354 194 M C -0.412 175.889 176.300 0.003 0.000 1.225 194 M CA 0.002 55.275 55.300 -0.046 0.000 1.137 194 M CB 0.534 32.979 32.600 -0.259 0.000 1.576 194 M HN 0.869 nan 8.290 nan 0.000 0.461 195 W N 1.197 122.432 121.300 -0.108 0.000 3.031 195 W HA 0.451 5.114 4.660 0.005 0.000 0.337 195 W C -1.127 175.360 176.519 -0.052 0.000 1.187 195 W CA -1.047 56.243 57.345 -0.091 0.000 1.166 195 W CB 0.675 30.104 29.460 -0.052 0.000 1.437 195 W HN 0.554 nan 8.180 nan 0.000 0.551 196 D N 2.480 122.968 120.400 0.147 0.000 2.338 196 D HA 0.159 4.802 4.640 0.005 0.000 0.255 196 D C 0.917 177.243 176.300 0.043 0.000 1.237 196 D CA 0.020 54.034 54.000 0.024 0.000 0.883 196 D CB 1.024 41.868 40.800 0.072 0.000 1.087 196 D HN 0.363 nan 8.370 nan 0.000 0.485 197 M N 2.503 121.976 119.600 -0.211 0.000 2.686 197 M HA -0.077 4.406 4.480 0.005 0.000 0.246 197 M C 1.315 177.634 176.300 0.031 0.000 1.096 197 M CA 0.743 55.913 55.300 -0.217 0.000 1.076 197 M CB 0.217 32.580 32.600 -0.394 0.000 1.504 197 M HN 0.437 nan 8.290 nan 0.000 0.524 198 Q N -0.999 118.829 119.800 0.047 0.000 2.384 198 Q HA 0.014 4.357 4.340 0.005 0.000 0.207 198 Q C 1.754 177.811 176.000 0.095 0.000 0.904 198 Q CA 1.321 57.163 55.803 0.064 0.000 0.933 198 Q CB 0.578 29.336 28.738 0.034 0.000 1.077 198 Q HN 0.587 nan 8.270 nan 0.000 0.522 199 T N -5.981 108.654 114.554 0.135 0.000 2.980 199 T HA 0.306 4.659 4.350 0.005 0.000 0.252 199 T C 1.410 176.201 174.700 0.153 0.000 0.962 199 T CA 0.636 62.808 62.100 0.120 0.000 0.932 199 T CB 0.905 69.826 68.868 0.090 0.000 1.188 199 T HN 0.256 nan 8.240 nan 0.000 0.500 200 G N 1.930 110.908 108.800 0.296 0.000 2.199 200 G HA2 -0.265 3.698 3.960 0.005 0.000 0.254 200 G HA3 -0.265 3.698 3.960 0.005 0.000 0.254 200 G C 0.307 175.300 174.900 0.155 0.000 0.982 200 G CA 0.409 45.653 45.100 0.240 0.000 0.632 200 G HN 1.522 nan 8.290 nan 0.000 0.529 201 S N 0.131 115.927 115.700 0.160 0.000 2.545 201 S HA 0.660 5.133 4.470 0.005 0.000 0.275 201 S C 0.529 175.207 174.600 0.130 0.000 1.299 201 S CA 0.681 58.937 58.200 0.093 0.000 1.048 201 S CB 1.864 65.100 63.200 0.060 0.000 0.938 201 S HN 1.538 nan 8.310 nan 0.000 0.496 202 S N 1.551 117.295 115.700 0.073 0.000 2.558 202 S HA 0.061 4.534 4.470 0.005 0.000 0.291 202 S C 1.147 175.737 174.600 -0.015 0.000 1.306 202 S CA -0.363 57.866 58.200 0.049 0.000 1.056 202 S CB 0.091 63.291 63.200 -0.001 0.000 0.836 202 S HN 0.775 nan 8.310 nan 0.000 0.504 203 R N 2.775 123.192 120.500 -0.139 0.000 2.310 203 R HA 0.145 4.488 4.340 0.005 0.000 0.202 203 R C 1.590 177.742 176.300 -0.246 0.000 0.933 203 R CA 0.559 56.502 56.100 -0.261 0.000 1.054 203 R CB -0.294 29.652 30.300 -0.589 0.000 0.985 203 R HN 1.001 nan 8.270 nan 0.000 0.489 204 G N 1.257 109.955 108.800 -0.169 0.000 2.143 204 G HA2 -0.311 3.652 3.960 0.005 0.000 0.248 204 G HA3 -0.311 3.652 3.960 0.005 0.000 0.248 204 G C -0.211 174.692 174.900 0.004 0.000 0.991 204 G CA 0.905 45.981 45.100 -0.039 0.000 0.689 204 G HN 0.533 nan 8.290 nan 0.000 0.522 205 Y N -3.092 117.130 120.300 -0.130 0.000 2.670 205 Y HA 0.792 5.345 4.550 0.006 0.000 0.334 205 Y C 0.355 176.003 175.900 -0.420 0.000 1.185 205 Y CA -0.969 56.908 58.100 -0.372 0.000 1.053 205 Y CB 0.841 38.968 38.460 -0.556 0.000 1.298 205 Y HN 0.866 nan 8.280 nan 0.000 0.459 206 G N 0.215 108.746 108.800 -0.449 0.000 2.663 206 G HA2 0.656 4.619 3.960 0.005 0.000 0.299 206 G HA3 0.656 4.619 3.960 0.005 0.000 0.299 206 G C -2.507 171.977 174.900 -0.693 0.000 1.372 206 G CA -1.092 43.774 45.100 -0.390 0.000 0.781 206 G HN 0.499 nan 8.290 nan 0.000 0.491 207 F N -0.823 119.109 119.950 -0.030 0.000 2.563 207 F HA 0.703 5.232 4.527 0.004 0.000 0.316 207 F C -0.058 175.702 175.800 -0.067 0.000 1.076 207 F CA -0.869 57.119 58.000 -0.020 0.000 0.921 207 F CB 2.824 41.873 39.000 0.082 0.000 1.209 207 F HN 0.272 nan 8.300 nan 0.000 0.462 208 V N 1.579 121.540 119.914 0.078 0.000 2.638 208 V HA 0.557 4.680 4.120 0.005 0.000 0.306 208 V C -0.736 175.357 176.094 -0.002 0.000 1.052 208 V CA -0.704 61.547 62.300 -0.082 0.000 0.885 208 V CB 1.954 33.561 31.823 -0.360 0.000 0.999 208 V HN 0.796 nan 8.190 nan 0.000 0.424 209 S N 4.024 119.592 115.700 -0.219 0.000 2.501 209 S HA 0.876 5.349 4.470 0.005 0.000 0.301 209 S C -1.054 173.316 174.600 -0.383 0.000 1.096 209 S CA -0.361 57.773 58.200 -0.111 0.000 1.063 209 S CB 1.301 64.449 63.200 -0.086 0.000 1.042 209 S HN 0.457 nan 8.310 nan 0.000 0.494 210 F N 0.189 120.201 119.950 0.102 0.000 2.603 210 F HA 0.360 4.894 4.527 0.011 0.000 0.317 210 F C 1.681 177.606 175.800 0.208 0.000 1.066 210 F CA -0.950 57.143 58.000 0.155 0.000 0.941 210 F CB 1.552 40.683 39.000 0.218 0.000 1.291 210 F HN 0.643 nan 8.300 nan 0.000 0.472 211 T N -3.145 111.629 114.554 0.367 0.000 3.023 211 T HA 0.038 4.391 4.350 0.005 0.000 0.266 211 T C 0.626 175.576 174.700 0.417 0.000 1.093 211 T CA 0.790 63.075 62.100 0.309 0.000 1.129 211 T CB -0.036 68.951 68.868 0.199 0.000 0.899 211 T HN 0.386 nan 8.240 nan 0.000 0.491 212 S N -0.120 115.805 115.700 0.375 0.000 2.532 212 S HA 0.363 4.836 4.470 0.005 0.000 0.299 212 S C 0.707 175.230 174.600 -0.128 0.000 1.105 212 S CA -0.777 57.498 58.200 0.126 0.000 1.018 212 S CB 1.977 65.233 63.200 0.094 0.000 1.021 212 S HN 0.399 nan 8.310 nan 0.000 0.483 213 Q N 2.592 121.908 119.800 -0.807 0.000 2.050 213 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 213 Q C 0.569 176.436 176.000 -0.222 0.000 0.980 213 Q CA 2.146 57.416 55.803 -0.887 0.000 0.840 213 Q CB -0.163 27.758 28.738 -1.362 0.000 0.898 213 Q HN 0.822 nan 8.270 nan 0.000 0.424 214 D N 0.640 120.923 120.400 -0.194 0.000 2.149 214 D HA -0.152 4.491 4.640 0.005 0.000 0.198 214 D C 1.442 177.697 176.300 -0.074 0.000 0.990 214 D CA 1.189 55.140 54.000 -0.082 0.000 0.839 214 D CB -0.237 40.526 40.800 -0.061 0.000 0.948 214 D HN 0.317 nan 8.370 nan 0.000 0.460 215 D N 0.192 120.546 120.400 -0.078 0.000 2.149 215 D HA -0.039 4.604 4.640 0.005 0.000 0.201 215 D C 2.029 178.073 176.300 -0.426 0.000 0.972 215 D CA 1.044 54.988 54.000 -0.094 0.000 0.835 215 D CB -0.209 40.635 40.800 0.074 0.000 0.966 215 D HN 0.122 nan 8.370 nan 0.000 0.476 216 A N 0.839 123.335 122.820 -0.539 0.000 1.902 216 A HA -0.246 4.077 4.320 0.005 0.000 0.217 216 A C 2.176 179.380 177.584 -0.634 0.000 1.181 216 A CA 1.908 53.369 52.037 -0.960 0.000 0.623 216 A CB -0.656 18.209 19.000 -0.225 0.000 0.818 216 A HN 0.149 nan 8.150 nan 0.000 0.443 217 Q N 0.474 120.116 119.800 -0.263 0.000 2.061 217 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 217 Q C 1.753 177.618 176.000 -0.225 0.000 0.984 217 Q CA 2.278 57.964 55.803 -0.196 0.000 0.846 217 Q CB -0.334 28.458 28.738 0.091 0.000 0.902 217 Q HN 0.661 nan 8.270 nan 0.000 0.421 218 N N -0.194 118.398 118.700 -0.181 0.000 2.188 218 N HA -0.095 4.648 4.740 0.005 0.000 0.184 218 N C 1.457 176.852 175.510 -0.191 0.000 1.018 218 N CA 1.348 54.325 53.050 -0.121 0.000 0.858 218 N CB -0.521 37.947 38.487 -0.032 0.000 0.989 218 N HN 0.406 nan 8.380 nan 0.000 0.426 219 A N 1.427 124.021 122.820 -0.378 0.000 1.898 219 A HA -0.100 4.223 4.320 0.005 0.000 0.216 219 A C 2.289 179.620 177.584 -0.422 0.000 1.181 219 A CA 1.369 53.011 52.037 -0.658 0.000 0.620 219 A CB -0.574 17.974 19.000 -0.754 0.000 0.819 219 A HN 0.307 nan 8.150 nan 0.000 0.442 220 M N -0.241 119.143 119.600 -0.360 0.000 2.073 220 M HA -0.226 4.257 4.480 0.005 0.000 0.258 220 M C 1.228 177.426 176.300 -0.170 0.000 1.070 220 M CA 2.533 57.677 55.300 -0.260 0.000 1.103 220 M CB -0.359 31.986 32.600 -0.425 0.000 1.321 220 M HN 0.336 nan 8.290 nan 0.000 0.405 221 D N -0.436 119.866 120.400 -0.163 0.000 2.144 221 D HA -0.119 4.524 4.640 0.005 0.000 0.200 221 D C 2.110 178.380 176.300 -0.051 0.000 0.978 221 D CA 1.408 55.355 54.000 -0.088 0.000 0.833 221 D CB -0.327 40.435 40.800 -0.064 0.000 0.961 221 D HN 0.404 nan 8.370 nan 0.000 0.470 222 S N -0.321 115.348 115.700 -0.053 0.000 2.382 222 S HA -0.088 4.385 4.470 0.005 0.000 0.228 222 S C 1.646 176.251 174.600 0.008 0.000 1.027 222 S CA 0.903 59.113 58.200 0.017 0.000 0.991 222 S CB 0.046 63.319 63.200 0.121 0.000 0.823 222 S HN 0.095 nan 8.310 nan 0.000 0.469 223 M N 0.583 120.154 119.600 -0.049 0.000 2.441 223 M HA 0.283 4.766 4.480 0.005 0.000 0.244 223 M C 0.532 176.834 176.300 0.002 0.000 1.122 223 M CA 0.131 55.409 55.300 -0.036 0.000 1.041 223 M CB -0.957 31.587 32.600 -0.095 0.000 1.438 223 M HN 0.223 nan 8.290 nan 0.000 0.484 224 Q N 1.460 121.256 119.800 -0.007 0.000 2.262 224 Q HA 0.264 4.607 4.340 0.005 0.000 0.298 224 Q C 1.145 177.150 176.000 0.008 0.000 1.083 224 Q CA 1.632 57.435 55.803 0.000 0.000 0.962 224 Q CB -0.097 28.630 28.738 -0.019 0.000 1.104 224 Q HN 0.665 nan 8.270 nan 0.000 0.376 225 G N 3.040 111.851 108.800 0.019 0.000 2.175 225 G HA2 -0.270 3.693 3.960 0.005 0.000 0.265 225 G HA3 -0.270 3.693 3.960 0.005 0.000 0.265 225 G C -0.179 174.729 174.900 0.013 0.000 0.979 225 G CA 0.398 45.508 45.100 0.018 0.000 0.663 225 G HN 0.604 nan 8.290 nan 0.000 0.533 226 Q N 0.711 120.517 119.800 0.010 0.000 2.340 226 Q HA 0.359 4.702 4.340 0.005 0.000 0.249 226 Q C -0.290 175.712 176.000 0.003 0.000 0.957 226 Q CA -0.217 55.586 55.803 0.001 0.000 0.882 226 Q CB 0.795 29.526 28.738 -0.012 0.000 1.235 226 Q HN 0.334 nan 8.270 nan 0.000 0.439 227 D N 1.471 121.870 120.400 -0.001 0.000 2.308 227 D HA 0.324 4.967 4.640 0.005 0.000 0.251 227 D C -0.725 175.573 176.300 -0.003 0.000 1.127 227 D CA -0.254 53.747 54.000 0.002 0.000 0.876 227 D CB 0.637 41.437 40.800 0.000 0.000 1.176 227 D HN 0.156 nan 8.370 nan 0.000 0.446 228 L N 3.089 124.316 121.223 0.007 0.000 2.376 228 L HA 0.342 4.685 4.340 0.005 0.000 0.275 228 L C -0.597 176.279 176.870 0.010 0.000 0.987 228 L CA -0.521 54.323 54.840 0.007 0.000 0.828 228 L CB 1.130 43.204 42.059 0.025 0.000 1.249 228 L HN 0.280 nan 8.230 nan 0.000 0.409 229 N N 4.246 122.948 118.700 0.003 0.000 2.716 229 N HA -0.200 4.543 4.740 0.005 0.000 0.250 229 N C 0.971 176.484 175.510 0.005 0.000 1.033 229 N CA 1.577 54.628 53.050 0.003 0.000 0.727 229 N CB -1.202 37.288 38.487 0.005 0.000 0.950 229 N HN 1.265 nan 8.380 nan 0.000 0.541 230 G N -1.963 106.840 108.800 0.004 0.000 2.179 230 G HA2 -0.341 3.622 3.960 0.005 0.000 0.260 230 G HA3 -0.341 3.622 3.960 0.005 0.000 0.260 230 G C -0.074 174.832 174.900 0.010 0.000 0.977 230 G CA 0.417 45.520 45.100 0.006 0.000 0.641 230 G HN 0.452 nan 8.290 nan 0.000 0.533 231 R N 0.436 120.944 120.500 0.014 0.000 2.599 231 R HA 0.464 4.807 4.340 0.005 0.000 0.295 231 R C -2.868 173.446 176.300 0.023 0.000 0.963 231 R CA -2.037 54.075 56.100 0.020 0.000 0.883 231 R CB 2.235 32.549 30.300 0.024 0.000 1.171 231 R HN 0.108 nan 8.270 nan 0.000 0.450 232 P HA 0.132 nan 4.420 nan 0.000 0.276 232 P C -0.104 177.219 177.300 0.038 0.000 1.235 232 P CA -0.213 62.903 63.100 0.027 0.000 0.772 232 P CB 0.608 32.322 31.700 0.024 0.000 0.871 233 L N 4.741 125.991 121.223 0.044 0.000 2.455 233 L HA 0.148 4.491 4.340 0.005 0.000 0.272 233 L C 1.279 178.184 176.870 0.058 0.000 1.174 233 L CA 0.212 55.091 54.840 0.064 0.000 0.869 233 L CB 0.024 42.144 42.059 0.102 0.000 1.130 233 L HN 0.168 nan 8.230 nan 0.000 0.474 234 R N 5.574 126.111 120.500 0.063 0.000 2.310 234 R HA 0.547 4.890 4.340 0.005 0.000 0.316 234 R C -0.798 175.557 176.300 0.092 0.000 1.004 234 R CA -0.358 55.786 56.100 0.072 0.000 0.900 234 R CB 0.835 31.190 30.300 0.090 0.000 1.152 234 R HN 0.532 nan 8.270 nan 0.000 0.513 235 I N 1.921 122.527 120.570 0.059 0.000 2.474 235 I HA 0.400 4.573 4.170 0.005 0.000 0.294 235 I C 0.124 176.244 176.117 0.005 0.000 1.005 235 I CA -0.796 60.526 61.300 0.036 0.000 1.113 235 I CB 1.944 39.937 38.000 -0.012 0.000 1.289 235 I HN 0.350 nan 8.210 nan 0.000 0.436 236 N N 3.562 122.283 118.700 0.035 0.000 2.732 236 N HA 0.388 5.131 4.740 0.005 0.000 0.259 236 N C -1.763 173.735 175.510 -0.021 0.000 1.402 236 N CA -0.793 52.243 53.050 -0.024 0.000 0.829 236 N CB 1.438 39.949 38.487 0.040 0.000 1.495 236 N HN 0.379 nan 8.380 nan 0.000 0.511 237 W N 1.568 122.922 121.300 0.091 0.000 2.264 237 W HA 0.401 5.059 4.660 -0.003 0.000 0.331 237 W C 0.985 177.588 176.519 0.139 0.000 1.364 237 W CA -0.434 56.979 57.345 0.113 0.000 1.253 237 W CB 0.249 29.756 29.460 0.078 0.000 1.215 237 W HN 0.465 nan 8.180 nan 0.000 0.561 238 A N 3.135 126.248 122.820 0.489 0.000 2.546 238 A HA 0.535 4.858 4.320 0.005 0.000 0.243 238 A C 0.073 177.811 177.584 0.257 0.000 1.063 238 A CA 0.588 52.885 52.037 0.433 0.000 0.757 238 A CB -0.094 19.184 19.000 0.464 0.000 0.991 238 A HN 0.938 nan 8.150 nan 0.000 0.503 239 A N 2.301 125.216 122.820 0.159 0.000 2.599 239 A HA 0.642 4.965 4.320 0.005 0.000 0.290 239 A C -0.194 177.394 177.584 0.006 0.000 1.101 239 A CA -0.684 51.384 52.037 0.052 0.000 0.674 239 A CB 0.595 19.604 19.000 0.015 0.000 1.277 239 A HN 0.932 nan 8.150 nan 0.000 0.419 240 K N 1.038 121.424 120.400 -0.024 0.000 2.484 240 K HA 0.210 4.533 4.320 0.005 0.000 0.280 240 K C -0.685 175.862 176.600 -0.088 0.000 1.013 240 K CA 0.127 56.389 56.287 -0.042 0.000 1.029 240 K CB -0.133 32.334 32.500 -0.054 0.000 0.902 240 K HN 0.531 nan 8.250 nan 0.000 0.481 241 L N 4.693 125.871 121.223 -0.076 0.000 2.410 241 L HA 0.103 4.446 4.340 0.005 0.000 0.273 241 L C 0.393 177.182 176.870 -0.134 0.000 1.152 241 L CA -0.011 54.751 54.840 -0.130 0.000 0.855 241 L CB 0.640 42.648 42.059 -0.085 0.000 1.129 241 L HN 0.658 nan 8.230 nan 0.000 0.463 242 E N 2.150 122.234 120.200 -0.193 0.000 2.313 242 E HA 0.408 4.761 4.350 0.005 0.000 0.272 242 E C -0.722 175.732 176.600 -0.243 0.000 1.038 242 E CA -0.623 55.565 56.400 -0.352 0.000 0.863 242 E CB 0.776 30.154 29.700 -0.537 0.000 1.060 242 E HN 0.540 nan 8.360 nan 0.000 0.402 243 H N 0.000 119.057 119.070 -0.022 0.000 2.539 243 H HA 0.000 4.559 4.556 0.005 0.000 0.296 243 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 243 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496