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 1a0o_1_D DATA FIRST_RESID 160 DATA SEQUENCE RRIILSRLKA GEVDLLEEEL GHLTTLTDVV KGADSLSAIL PGDIAEDDIT DATA SEQUENCE AVLCFVIEAD QITFETV 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 160 R HA 0.000 nan 4.340 nan 0.000 0.208 160 R C 0.000 176.348 176.300 0.080 0.000 0.893 160 R CA 0.000 56.124 56.100 0.040 0.000 0.921 160 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 161 R N 3.659 124.229 120.500 0.116 0.000 2.534 161 R HA 0.557 4.897 4.340 -0.000 0.000 0.301 161 R C -0.749 175.648 176.300 0.162 0.000 0.961 161 R CA -0.579 55.587 56.100 0.109 0.000 0.871 161 R CB 1.392 31.727 30.300 0.060 0.000 1.170 161 R HN 0.666 nan 8.270 nan 0.000 0.446 162 I N 6.331 126.977 120.570 0.127 0.000 2.336 162 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 162 I C -1.051 175.013 176.117 -0.088 0.000 0.991 162 I CA -0.890 60.410 61.300 0.001 0.000 1.227 162 I CB 0.971 39.011 38.000 0.066 0.000 1.366 162 I HN 0.674 nan 8.210 nan 0.000 0.466 163 I N 8.176 128.644 120.570 -0.171 0.000 2.389 163 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 163 I C -0.827 175.198 176.117 -0.154 0.000 0.999 163 I CA -0.646 60.581 61.300 -0.121 0.000 1.129 163 I CB 1.645 39.593 38.000 -0.086 0.000 1.288 163 I HN 0.402 nan 8.210 nan 0.000 0.444 164 L N 6.062 127.220 121.223 -0.108 0.000 2.322 164 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 164 L C -0.008 176.822 176.870 -0.067 0.000 1.014 164 L CA -0.347 54.434 54.840 -0.098 0.000 0.815 164 L CB 1.855 43.867 42.059 -0.079 0.000 1.247 164 L HN 0.671 nan 8.230 nan 0.000 0.421 165 S N 1.175 116.839 115.700 -0.061 0.000 2.667 165 S HA 0.655 5.125 4.470 -0.000 0.000 0.292 165 S C -0.073 174.507 174.600 -0.033 0.000 1.126 165 S CA -1.011 57.163 58.200 -0.043 0.000 0.881 165 S CB 2.139 65.314 63.200 -0.042 0.000 1.132 165 S HN 0.678 nan 8.310 nan 0.000 0.492 166 R N -0.358 120.127 120.500 -0.025 0.000 3.651 166 R HA -0.119 4.221 4.340 -0.000 0.000 0.292 166 R C -0.814 175.477 176.300 -0.016 0.000 1.161 166 R CA 0.408 56.497 56.100 -0.018 0.000 0.787 166 R CB -2.080 28.209 30.300 -0.018 0.000 1.249 166 R HN 0.654 nan 8.270 nan 0.000 0.476 167 L N 1.323 122.536 121.223 -0.016 0.000 2.410 167 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 167 L C 1.112 177.977 176.870 -0.008 0.000 1.152 167 L CA 0.228 55.061 54.840 -0.012 0.000 0.855 167 L CB 0.522 42.572 42.059 -0.014 0.000 1.129 167 L HN 0.046 nan 8.230 nan 0.000 0.463 168 K N 1.848 122.246 120.400 -0.004 0.000 2.132 168 K HA 0.411 4.731 4.320 -0.000 0.000 0.240 168 K C 0.186 176.785 176.600 -0.002 0.000 1.036 168 K CA -0.695 55.591 56.287 -0.002 0.000 0.888 168 K CB 0.428 32.928 32.500 0.001 0.000 1.071 168 K HN 0.695 nan 8.250 nan 0.000 0.502 169 A N 0.743 123.562 122.820 -0.001 0.000 2.580 169 A HA 0.261 4.581 4.320 -0.000 0.000 0.244 169 A C 1.282 178.866 177.584 0.001 0.000 1.045 169 A CA 1.020 53.056 52.037 -0.001 0.000 0.761 169 A CB -1.266 17.734 19.000 -0.000 0.000 0.962 169 A HN 0.889 nan 8.150 nan 0.000 0.512 170 G N 1.834 110.634 108.800 -0.000 0.000 2.417 170 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 170 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 170 G C 0.945 175.846 174.900 0.001 0.000 1.103 170 G CA 0.774 45.875 45.100 0.001 0.000 0.647 170 G HN 0.779 nan 8.290 nan 0.000 0.512 171 E N 0.409 120.611 120.200 0.002 0.000 2.233 171 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 171 E C 2.568 179.167 176.600 -0.002 0.000 1.004 171 E CA 1.448 57.850 56.400 0.003 0.000 0.819 171 E CB -0.155 29.546 29.700 0.002 0.000 0.738 171 E HN 0.548 nan 8.360 nan 0.000 0.478 172 V N 1.700 121.611 119.914 -0.006 0.000 2.261 172 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 172 V C 1.875 177.963 176.094 -0.010 0.000 1.047 172 V CA 2.051 64.345 62.300 -0.010 0.000 1.015 172 V CB -0.419 31.398 31.823 -0.010 0.000 0.642 172 V HN 0.235 nan 8.190 nan 0.000 0.446 173 D N -0.086 120.310 120.400 -0.008 0.000 2.117 173 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 173 D C 2.084 178.378 176.300 -0.011 0.000 0.987 173 D CA 1.335 55.329 54.000 -0.009 0.000 0.829 173 D CB -0.188 40.609 40.800 -0.004 0.000 0.961 173 D HN 0.330 nan 8.370 nan 0.000 0.460 174 L N 1.158 122.379 121.223 -0.003 0.000 1.971 174 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 174 L C 2.299 179.165 176.870 -0.006 0.000 1.072 174 L CA 1.591 56.433 54.840 0.003 0.000 0.758 174 L CB -0.723 41.345 42.059 0.015 0.000 0.889 174 L HN -0.033 nan 8.230 nan 0.000 0.433 175 L N -0.465 120.754 121.223 -0.006 0.000 2.191 175 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 175 L C 2.570 179.418 176.870 -0.037 0.000 1.103 175 L CA 1.470 56.303 54.840 -0.013 0.000 0.769 175 L CB -0.725 41.328 42.059 -0.010 0.000 0.908 175 L HN 0.494 nan 8.230 nan 0.000 0.438 176 E N 0.396 120.573 120.200 -0.039 0.000 2.047 176 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 176 E C 2.082 178.625 176.600 -0.095 0.000 0.987 176 E CA 1.200 57.570 56.400 -0.050 0.000 0.799 176 E CB 0.034 29.712 29.700 -0.035 0.000 0.752 176 E HN 0.475 nan 8.360 nan 0.000 0.449 177 E N 0.036 120.171 120.200 -0.109 0.000 2.106 177 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 177 E C 1.949 178.273 176.600 -0.461 0.000 0.984 177 E CA 1.008 57.286 56.400 -0.204 0.000 0.806 177 E CB 0.092 29.733 29.700 -0.098 0.000 0.750 177 E HN 0.133 nan 8.360 nan 0.000 0.458 178 E N 0.778 120.828 120.200 -0.251 0.000 2.051 178 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 178 E C 2.073 178.566 176.600 -0.179 0.000 0.991 178 E CA 0.766 57.055 56.400 -0.186 0.000 0.799 178 E CB -0.254 29.456 29.700 0.016 0.000 0.748 178 E HN 0.224 nan 8.360 nan 0.000 0.449 179 L N -0.640 120.514 121.223 -0.115 0.000 2.201 179 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 179 L C 2.214 179.036 176.870 -0.080 0.000 1.105 179 L CA 1.070 55.876 54.840 -0.055 0.000 0.775 179 L CB -0.444 41.600 42.059 -0.025 0.000 0.913 179 L HN 0.305 nan 8.230 nan 0.000 0.440 180 G N -1.496 107.200 108.800 -0.174 0.000 2.470 180 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 180 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 180 G C 1.230 176.096 174.900 -0.057 0.000 1.121 180 G CA 0.378 45.398 45.100 -0.132 0.000 0.766 180 G HN 0.419 nan 8.290 nan 0.000 0.553 181 H N 0.035 119.123 119.070 0.030 0.000 2.502 181 H HA 0.150 4.706 4.556 0.000 0.000 0.283 181 H C 2.482 177.827 175.328 0.028 0.000 1.015 181 H CA 0.556 56.622 56.048 0.030 0.000 1.298 181 H CB -0.045 29.741 29.762 0.039 0.000 1.411 181 H HN 0.345 nan 8.280 nan 0.000 0.556 182 L N -0.094 121.201 121.223 0.121 0.000 2.130 182 L HA 0.074 4.414 4.340 -0.000 0.000 0.200 182 L C 0.987 177.886 176.870 0.048 0.000 1.075 182 L CA 1.174 56.060 54.840 0.077 0.000 0.768 182 L CB -0.062 42.033 42.059 0.061 0.000 0.933 182 L HN 0.239 nan 8.230 nan 0.000 0.451 183 T N -3.449 111.125 114.554 0.035 0.000 2.654 183 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 183 T C -0.431 174.280 174.700 0.018 0.000 1.062 183 T CA -0.673 61.441 62.100 0.024 0.000 1.041 183 T CB 1.629 70.508 68.868 0.019 0.000 1.417 183 T HN 0.033 nan 8.240 nan 0.000 0.510 184 T N 1.454 116.017 114.554 0.014 0.000 2.771 184 T HA 0.643 4.993 4.350 -0.000 0.000 0.281 184 T C -0.288 174.418 174.700 0.010 0.000 0.982 184 T CA -1.039 61.067 62.100 0.010 0.000 0.978 184 T CB 0.494 69.368 68.868 0.010 0.000 0.930 184 T HN 0.499 nan 8.240 nan 0.000 0.447 185 L N 3.286 124.513 121.223 0.006 0.000 2.307 185 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 185 L C 1.024 177.898 176.870 0.007 0.000 1.051 185 L CA -0.334 54.511 54.840 0.009 0.000 0.804 185 L CB 0.761 42.822 42.059 0.004 0.000 1.197 185 L HN 0.814 nan 8.230 nan 0.000 0.431 186 T N 0.538 115.098 114.554 0.009 0.000 3.523 186 T HA -0.033 4.317 4.350 -0.000 0.000 0.216 186 T C 0.081 174.785 174.700 0.006 0.000 0.922 186 T CA 0.343 62.447 62.100 0.007 0.000 1.558 186 T CB -0.004 68.869 68.868 0.008 0.000 1.424 186 T HN 0.566 nan 8.240 nan 0.000 0.452 187 D N 2.909 123.313 120.400 0.008 0.000 2.541 187 D HA 0.222 4.862 4.640 -0.000 0.000 0.231 187 D C -0.739 175.564 176.300 0.004 0.000 1.163 187 D CA -0.090 53.913 54.000 0.006 0.000 1.077 187 D CB -0.336 40.468 40.800 0.007 0.000 1.110 187 D HN 0.017 nan 8.370 nan 0.000 0.499 188 V N 2.490 122.405 119.914 0.002 0.000 2.455 188 V HA 0.292 4.412 4.120 -0.000 0.000 0.273 188 V C 0.376 176.469 176.094 -0.003 0.000 1.045 188 V CA -0.770 61.530 62.300 -0.001 0.000 0.976 188 V CB 1.171 32.992 31.823 -0.003 0.000 0.993 188 V HN 0.107 nan 8.190 nan 0.000 0.475 189 V N 3.868 123.780 119.914 -0.005 0.000 2.444 189 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 189 V C -0.191 175.898 176.094 -0.009 0.000 1.022 189 V CA -0.987 61.310 62.300 -0.006 0.000 0.850 189 V CB 1.492 33.312 31.823 -0.006 0.000 0.992 189 V HN 0.836 nan 8.190 nan 0.000 0.426 190 K N 3.597 123.992 120.400 -0.008 0.000 2.404 190 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 190 K C 0.536 177.130 176.600 -0.009 0.000 1.026 190 K CA -0.297 55.984 56.287 -0.010 0.000 0.951 190 K CB 2.181 34.676 32.500 -0.009 0.000 1.203 190 K HN 0.928 nan 8.250 nan 0.000 0.446 191 G N 0.838 109.631 108.800 -0.011 0.000 2.553 191 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 191 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 191 G C 0.835 175.729 174.900 -0.009 0.000 1.349 191 G CA -0.176 44.918 45.100 -0.010 0.000 1.037 191 G HN 0.559 nan 8.290 nan 0.000 0.508 192 A N -1.129 121.686 122.820 -0.009 0.000 2.067 192 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 192 A C 1.234 178.813 177.584 -0.008 0.000 1.156 192 A CA 1.890 53.922 52.037 -0.007 0.000 0.683 192 A CB -0.107 18.889 19.000 -0.006 0.000 0.808 192 A HN 0.719 nan 8.150 nan 0.000 0.455 193 D N -2.410 117.984 120.400 -0.010 0.000 2.969 193 D HA 0.232 4.872 4.640 -0.000 0.000 0.317 193 D C -0.233 176.057 176.300 -0.016 0.000 1.650 193 D CA 0.479 54.471 54.000 -0.012 0.000 0.789 193 D CB -0.445 40.349 40.800 -0.011 0.000 1.277 193 D HN 0.245 nan 8.370 nan 0.000 0.463 194 S N -0.699 114.990 115.700 -0.018 0.000 2.570 194 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 194 S C -1.585 173.002 174.600 -0.023 0.000 1.149 194 S CA -1.000 57.186 58.200 -0.023 0.000 0.837 194 S CB 2.187 65.373 63.200 -0.024 0.000 1.124 194 S HN 0.398 nan 8.310 nan 0.000 0.465 195 L N 1.391 122.596 121.223 -0.029 0.000 2.472 195 L HA 0.869 5.208 4.340 -0.000 0.000 0.260 195 L C -1.019 175.832 176.870 -0.031 0.000 0.963 195 L CA 0.194 55.019 54.840 -0.026 0.000 0.829 195 L CB 2.197 44.241 42.059 -0.025 0.000 1.348 195 L HN 1.246 nan 8.230 nan 0.000 0.408 196 S N 2.962 118.649 115.700 -0.021 0.000 2.588 196 S HA 1.060 5.530 4.470 -0.000 0.000 0.275 196 S C -0.900 173.697 174.600 -0.005 0.000 1.130 196 S CA -0.098 58.091 58.200 -0.018 0.000 0.855 196 S CB 1.979 65.170 63.200 -0.016 0.000 1.116 196 S HN 1.590 nan 8.310 nan 0.000 0.472 197 A N 0.907 123.732 122.820 0.007 0.000 2.567 197 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 197 A C -1.301 176.303 177.584 0.033 0.000 1.048 197 A CA -0.843 51.204 52.037 0.016 0.000 0.661 197 A CB 0.573 19.581 19.000 0.014 0.000 1.288 197 A HN 1.734 nan 8.150 nan 0.000 0.424 198 I N 0.159 120.746 120.570 0.029 0.000 2.328 198 I HA 0.700 4.870 4.170 -0.000 0.000 0.287 198 I C -1.049 175.087 176.117 0.031 0.000 1.012 198 I CA -0.816 60.504 61.300 0.034 0.000 1.195 198 I CB 0.827 38.841 38.000 0.023 0.000 1.350 198 I HN 0.447 nan 8.210 nan 0.000 0.464 199 L N 6.001 127.249 121.223 0.042 0.000 2.331 199 L HA 0.800 5.140 4.340 -0.000 0.000 0.275 199 L C -2.352 174.527 176.870 0.015 0.000 1.022 199 L CA -2.080 52.778 54.840 0.031 0.000 0.812 199 L CB 0.039 42.125 42.059 0.045 0.000 1.257 199 L HN 0.392 nan 8.230 nan 0.000 0.435 200 P HA 0.127 nan 4.420 nan 0.000 0.272 200 P C 0.295 177.585 177.300 -0.016 0.000 1.240 200 P CA -0.276 62.822 63.100 -0.004 0.000 0.791 200 P CB 0.636 32.335 31.700 -0.002 0.000 0.978 201 G N 1.064 109.849 108.800 -0.026 0.000 3.401 201 G HA2 0.023 3.983 3.960 -0.000 0.000 0.251 201 G HA3 0.023 3.983 3.960 -0.000 0.000 0.251 201 G C 0.286 175.162 174.900 -0.040 0.000 0.960 201 G CA -0.262 44.811 45.100 -0.044 0.000 1.900 201 G HN 0.330 nan 8.290 nan 0.000 0.645 202 D N 0.867 121.248 120.400 -0.032 0.000 2.429 202 D HA 0.047 4.686 4.640 -0.000 0.000 0.242 202 D C 2.004 178.285 176.300 -0.032 0.000 1.076 202 D CA 0.566 54.552 54.000 -0.024 0.000 0.955 202 D CB -0.636 40.158 40.800 -0.011 0.000 1.076 202 D HN 0.323 nan 8.370 nan 0.000 0.448 203 I N 1.494 122.046 120.570 -0.030 0.000 2.618 203 I HA 0.530 4.700 4.170 -0.000 0.000 0.284 203 I C 0.856 176.931 176.117 -0.070 0.000 1.146 203 I CA -0.970 60.309 61.300 -0.034 0.000 1.425 203 I CB -0.736 37.256 38.000 -0.013 0.000 1.383 203 I HN 0.174 nan 8.210 nan 0.000 0.562 204 A N 4.255 127.034 122.820 -0.068 0.000 2.511 204 A HA 0.301 4.621 4.320 -0.000 0.000 0.242 204 A C 1.132 178.637 177.584 -0.131 0.000 1.069 204 A CA 0.218 52.197 52.037 -0.097 0.000 0.763 204 A CB -0.225 18.734 19.000 -0.067 0.000 1.001 204 A HN 0.981 nan 8.150 nan 0.000 0.498 205 E N 1.730 121.790 120.200 -0.233 0.000 2.147 205 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 205 E C 0.879 177.427 176.600 -0.087 0.000 1.005 205 E CA 2.119 58.310 56.400 -0.349 0.000 0.810 205 E CB -0.155 29.192 29.700 -0.587 0.000 0.736 205 E HN 0.864 nan 8.360 nan 0.000 0.460 206 D N 0.867 121.231 120.400 -0.061 0.000 2.092 206 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 206 D C 1.607 177.898 176.300 -0.017 0.000 0.994 206 D CA 1.395 55.385 54.000 -0.016 0.000 0.828 206 D CB -0.175 40.610 40.800 -0.026 0.000 0.963 206 D HN 0.092 nan 8.370 nan 0.000 0.450 207 D N 0.322 120.704 120.400 -0.030 0.000 2.116 207 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 207 D C 2.222 178.507 176.300 -0.024 0.000 0.998 207 D CA 0.699 54.680 54.000 -0.032 0.000 0.836 207 D CB -0.365 40.420 40.800 -0.025 0.000 0.951 207 D HN 0.286 nan 8.370 nan 0.000 0.449 208 I N 0.876 121.453 120.570 0.013 0.000 2.264 208 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 208 I C 2.281 178.437 176.117 0.065 0.000 1.111 208 I CA 1.091 62.429 61.300 0.063 0.000 1.382 208 I CB -0.419 37.671 38.000 0.150 0.000 1.060 208 I HN 0.010 nan 8.210 nan 0.000 0.418 209 T N 0.843 115.449 114.554 0.086 0.000 2.701 209 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 209 T C 2.132 176.801 174.700 -0.051 0.000 1.040 209 T CA 1.437 63.570 62.100 0.054 0.000 1.147 209 T CB -0.363 68.562 68.868 0.095 0.000 0.865 209 T HN 0.466 nan 8.240 nan 0.000 0.426 210 A N 1.141 123.906 122.820 -0.090 0.000 1.873 210 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 210 A C 2.605 179.948 177.584 -0.402 0.000 1.193 210 A CA 1.856 53.775 52.037 -0.197 0.000 0.629 210 A CB -1.257 17.640 19.000 -0.171 0.000 0.826 210 A HN 0.340 nan 8.150 nan 0.000 0.447 211 V N 0.231 119.934 119.914 -0.352 0.000 2.295 211 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 211 V C 2.551 178.484 176.094 -0.268 0.000 1.049 211 V CA 1.973 64.008 62.300 -0.443 0.000 1.024 211 V CB -0.735 31.011 31.823 -0.129 0.000 0.648 211 V HN 0.573 nan 8.190 nan 0.000 0.447 212 L N -0.866 120.289 121.223 -0.113 0.000 2.191 212 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 212 L C 2.461 179.317 176.870 -0.023 0.000 1.103 212 L CA 1.203 56.025 54.840 -0.030 0.000 0.769 212 L CB -0.794 41.254 42.059 -0.017 0.000 0.908 212 L HN 0.414 nan 8.230 nan 0.000 0.438 213 C N -0.622 118.626 119.300 -0.087 0.000 2.449 213 C HA -0.109 4.351 4.460 -0.000 0.000 0.283 213 C C 2.538 177.565 174.990 0.063 0.000 1.453 213 C CA -0.117 58.878 59.018 -0.037 0.000 1.779 213 C CB -1.218 26.482 27.740 -0.066 0.000 1.779 213 C HN 0.396 nan 8.230 nan 0.000 0.546 214 F N 0.621 120.582 119.950 0.019 0.000 2.216 214 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 214 F C 2.175 177.984 175.800 0.014 0.000 1.085 214 F CA 1.270 59.281 58.000 0.018 0.000 1.326 214 F CB -0.748 38.267 39.000 0.024 0.000 1.027 214 F HN 0.108 nan 8.300 nan 0.000 0.497 215 V N -0.252 119.782 119.914 0.201 0.000 2.721 215 V HA 0.098 4.218 4.120 -0.000 0.000 0.236 215 V C 0.999 177.131 176.094 0.064 0.000 1.116 215 V CA 0.550 62.917 62.300 0.112 0.000 1.148 215 V CB -0.033 31.845 31.823 0.091 0.000 0.886 215 V HN 0.052 nan 8.190 nan 0.000 0.490 216 I N -1.112 119.483 120.570 0.042 0.000 3.210 216 I HA 0.672 4.842 4.170 -0.000 0.000 0.316 216 I C -0.076 176.047 176.117 0.010 0.000 1.067 216 I CA -0.643 60.667 61.300 0.016 0.000 1.047 216 I CB 1.001 38.998 38.000 -0.005 0.000 1.352 216 I HN -0.003 nan 8.210 nan 0.000 0.565 217 E N 0.855 121.054 120.200 -0.001 0.000 2.277 217 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 217 E C 0.631 177.220 176.600 -0.018 0.000 1.022 217 E CA 0.026 56.423 56.400 -0.004 0.000 0.853 217 E CB 1.793 31.491 29.700 -0.004 0.000 1.086 217 E HN 0.657 nan 8.360 nan 0.000 0.397 218 A N 3.253 126.063 122.820 -0.016 0.000 2.076 218 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 218 A C 1.393 178.958 177.584 -0.033 0.000 1.160 218 A CA 1.960 53.983 52.037 -0.023 0.000 0.653 218 A CB -0.607 18.387 19.000 -0.010 0.000 0.801 218 A HN 0.707 nan 8.150 nan 0.000 0.455 219 D N -0.727 119.656 120.400 -0.028 0.000 2.347 219 D HA -0.105 4.535 4.640 -0.000 0.000 0.213 219 D C 1.467 177.738 176.300 -0.047 0.000 0.985 219 D CA 0.828 54.809 54.000 -0.032 0.000 0.879 219 D CB -0.552 40.236 40.800 -0.020 0.000 0.919 219 D HN 0.576 nan 8.370 nan 0.000 0.526 220 Q N -0.173 119.595 119.800 -0.053 0.000 2.403 220 Q HA 0.244 4.584 4.340 -0.000 0.000 0.203 220 Q C 0.391 176.330 176.000 -0.102 0.000 0.932 220 Q CA -0.030 55.735 55.803 -0.063 0.000 0.945 220 Q CB 0.911 29.621 28.738 -0.048 0.000 1.045 220 Q HN 0.439 nan 8.270 nan 0.000 0.511 221 I N 0.419 120.906 120.570 -0.138 0.000 2.474 221 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 221 I C -1.133 174.795 176.117 -0.315 0.000 1.005 221 I CA -0.338 60.810 61.300 -0.252 0.000 1.113 221 I CB 1.932 39.756 38.000 -0.293 0.000 1.289 221 I HN -0.147 nan 8.210 nan 0.000 0.436 222 T N 6.536 120.847 114.554 -0.405 0.000 2.900 222 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 222 T C -1.046 173.380 174.700 -0.456 0.000 1.044 222 T CA -0.259 61.650 62.100 -0.318 0.000 0.995 222 T CB 1.354 70.135 68.868 -0.145 0.000 1.072 222 T HN 0.281 nan 8.240 nan 0.000 0.473 223 F N 1.768 121.712 119.950 -0.009 0.000 2.434 223 F HA 0.432 4.959 4.527 -0.000 0.000 0.355 223 F C 0.660 176.456 175.800 -0.007 0.000 1.115 223 F CA -0.937 57.058 58.000 -0.009 0.000 1.010 223 F CB 1.279 40.273 39.000 -0.010 0.000 1.234 223 F HN 0.481 nan 8.300 nan 0.000 0.439 224 E N 1.038 121.339 120.200 0.168 0.000 2.232 224 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 224 E C -0.536 176.117 176.600 0.087 0.000 1.001 224 E CA -0.813 55.644 56.400 0.095 0.000 0.870 224 E CB 1.672 31.403 29.700 0.052 0.000 1.175 224 E HN 0.379 nan 8.360 nan 0.000 0.407 225 T N 0.707 115.294 114.554 0.053 0.000 2.907 225 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 225 T C -0.126 174.591 174.700 0.028 0.000 1.004 225 T CA -0.674 61.447 62.100 0.036 0.000 1.063 225 T CB 1.193 70.075 68.868 0.023 0.000 0.992 225 T HN 0.444 nan 8.240 nan 0.000 0.483 226 V N 0.000 119.927 119.914 0.022 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.310 62.300 0.017 0.000 1.235 226 V CB 0.000 31.834 31.823 0.019 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556