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 1ffs_1_D DATA FIRST_RESID 159 DATA SEQUENCE ARRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETV 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.596 177.584 0.020 0.000 1.274 159 A CA 0.000 52.044 52.037 0.011 0.000 0.836 159 A CB 0.000 19.007 19.000 0.012 0.000 0.831 160 R N 0.438 120.957 120.500 0.033 0.000 2.744 160 R HA 0.708 5.037 4.340 -0.018 0.000 0.279 160 R C -0.496 175.858 176.300 0.091 0.000 0.977 160 R CA -0.644 55.492 56.100 0.061 0.000 0.906 160 R CB 1.823 32.158 30.300 0.058 0.000 1.197 160 R HN 0.855 nan 8.270 nan 0.000 0.463 161 R N 3.307 123.869 120.500 0.103 0.000 2.407 161 R HA 0.444 4.774 4.340 -0.018 0.000 0.303 161 R C -1.021 175.340 176.300 0.101 0.000 0.981 161 R CA -0.698 55.452 56.100 0.083 0.000 0.905 161 R CB 1.011 31.335 30.300 0.039 0.000 1.099 161 R HN 0.490 nan 8.270 nan 0.000 0.459 162 I N 5.569 126.158 120.570 0.033 0.000 2.404 162 I HA 0.419 4.578 4.170 -0.018 0.000 0.293 162 I C -1.111 174.911 176.117 -0.159 0.000 0.992 162 I CA -1.262 59.955 61.300 -0.137 0.000 1.149 162 I CB 1.508 39.454 38.000 -0.091 0.000 1.315 162 I HN 0.601 nan 8.210 nan 0.000 0.446 163 I N 8.189 128.614 120.570 -0.243 0.000 2.439 163 I HA 0.361 4.520 4.170 -0.018 0.000 0.285 163 I C -1.121 174.888 176.117 -0.180 0.000 1.021 163 I CA -0.584 60.619 61.300 -0.163 0.000 1.091 163 I CB 1.452 39.383 38.000 -0.115 0.000 1.242 163 I HN 0.301 nan 8.210 nan 0.000 0.439 164 L N 5.544 126.690 121.223 -0.129 0.000 2.313 164 L HA 0.584 4.913 4.340 -0.018 0.000 0.283 164 L C -0.229 176.598 176.870 -0.073 0.000 1.013 164 L CA -0.282 54.492 54.840 -0.110 0.000 0.816 164 L CB 1.781 43.783 42.059 -0.095 0.000 1.236 164 L HN 0.555 nan 8.230 nan 0.000 0.419 165 S N 1.761 117.422 115.700 -0.064 0.000 2.607 165 S HA 0.579 5.039 4.470 -0.018 0.000 0.303 165 S C -0.161 174.418 174.600 -0.034 0.000 1.086 165 S CA -0.882 57.291 58.200 -0.045 0.000 0.995 165 S CB 1.895 65.070 63.200 -0.042 0.000 1.084 165 S HN 0.660 nan 8.310 nan 0.000 0.507 166 R N 0.153 120.638 120.500 -0.025 0.000 3.423 166 R HA -0.136 4.194 4.340 -0.018 0.000 0.271 166 R C -1.044 175.247 176.300 -0.015 0.000 1.093 166 R CA 0.171 56.260 56.100 -0.018 0.000 0.730 166 R CB -2.085 28.205 30.300 -0.016 0.000 1.190 166 R HN 0.495 nan 8.270 nan 0.000 0.437 167 L N 1.254 122.468 121.223 -0.016 0.000 2.331 167 L HA 0.262 4.591 4.340 -0.018 0.000 0.278 167 L C 1.021 177.886 176.870 -0.008 0.000 1.106 167 L CA -0.180 54.653 54.840 -0.013 0.000 0.824 167 L CB 0.779 42.828 42.059 -0.016 0.000 1.142 167 L HN 0.054 nan 8.230 nan 0.000 0.443 168 K N 1.758 122.155 120.400 -0.004 0.000 2.138 168 K HA 0.422 4.731 4.320 -0.018 0.000 0.251 168 K C 0.172 176.771 176.600 -0.001 0.000 1.015 168 K CA -0.666 55.620 56.287 -0.002 0.000 0.917 168 K CB 0.603 33.104 32.500 0.002 0.000 1.021 168 K HN 0.700 nan 8.250 nan 0.000 0.485 169 A N 0.884 123.703 122.820 -0.001 0.000 2.580 169 A HA 0.277 4.587 4.320 -0.018 0.000 0.244 169 A C 1.258 178.842 177.584 0.001 0.000 1.045 169 A CA 1.029 53.066 52.037 -0.001 0.000 0.761 169 A CB -1.140 17.860 19.000 -0.000 0.000 0.962 169 A HN 0.909 nan 8.150 nan 0.000 0.512 170 G N 1.816 110.616 108.800 -0.000 0.000 2.268 170 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.240 170 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.240 170 G C 0.767 175.668 174.900 0.002 0.000 1.010 170 G CA 0.671 45.772 45.100 0.002 0.000 0.618 170 G HN 0.757 nan 8.290 nan 0.000 0.516 171 E N 0.309 120.510 120.200 0.001 0.000 2.204 171 E HA 0.044 4.384 4.350 -0.018 0.000 0.194 171 E C 2.542 179.138 176.600 -0.005 0.000 0.989 171 E CA 1.118 57.519 56.400 0.001 0.000 0.824 171 E CB -0.024 29.677 29.700 0.001 0.000 0.756 171 E HN 0.452 nan 8.360 nan 0.000 0.477 172 V N 2.064 121.973 119.914 -0.009 0.000 2.261 172 V HA -0.266 3.844 4.120 -0.018 0.000 0.246 172 V C 1.767 177.852 176.094 -0.015 0.000 1.047 172 V CA 2.130 64.421 62.300 -0.015 0.000 1.015 172 V CB -0.400 31.415 31.823 -0.014 0.000 0.642 172 V HN 0.180 nan 8.190 nan 0.000 0.446 173 D N -0.282 120.111 120.400 -0.012 0.000 2.117 173 D HA -0.132 4.497 4.640 -0.018 0.000 0.197 173 D C 1.924 178.215 176.300 -0.015 0.000 0.987 173 D CA 1.132 55.124 54.000 -0.013 0.000 0.829 173 D CB -0.349 40.447 40.800 -0.008 0.000 0.961 173 D HN 0.352 nan 8.370 nan 0.000 0.460 174 L N 0.455 121.674 121.223 -0.006 0.000 2.046 174 L HA -0.096 4.233 4.340 -0.018 0.000 0.208 174 L C 2.002 178.868 176.870 -0.007 0.000 1.077 174 L CA 1.488 56.328 54.840 0.001 0.000 0.747 174 L CB -0.491 41.578 42.059 0.017 0.000 0.896 174 L HN 0.007 nan 8.230 nan 0.000 0.432 175 L N -0.637 120.581 121.223 -0.009 0.000 2.217 175 L HA -0.127 4.202 4.340 -0.018 0.000 0.211 175 L C 2.552 179.400 176.870 -0.036 0.000 1.107 175 L CA 1.266 56.097 54.840 -0.014 0.000 0.783 175 L CB -0.633 41.418 42.059 -0.014 0.000 0.919 175 L HN 0.453 nan 8.230 nan 0.000 0.442 176 E N 0.750 120.925 120.200 -0.042 0.000 2.072 176 E HA -0.288 4.051 4.350 -0.018 0.000 0.191 176 E C 2.053 178.596 176.600 -0.095 0.000 0.985 176 E CA 1.348 57.717 56.400 -0.052 0.000 0.801 176 E CB 0.112 29.788 29.700 -0.041 0.000 0.750 176 E HN 0.488 nan 8.360 nan 0.000 0.452 177 E N -0.058 120.074 120.200 -0.114 0.000 2.106 177 E HA -0.192 4.148 4.350 -0.018 0.000 0.192 177 E C 1.966 178.314 176.600 -0.420 0.000 0.984 177 E CA 0.830 57.095 56.400 -0.225 0.000 0.806 177 E CB 0.170 29.789 29.700 -0.134 0.000 0.750 177 E HN 0.188 nan 8.360 nan 0.000 0.458 178 E N 0.505 120.590 120.200 -0.191 0.000 2.072 178 E HA -0.151 4.188 4.350 -0.018 0.000 0.191 178 E C 2.260 178.813 176.600 -0.077 0.000 0.985 178 E CA 0.655 57.006 56.400 -0.083 0.000 0.801 178 E CB -0.137 29.589 29.700 0.044 0.000 0.750 178 E HN 0.379 nan 8.360 nan 0.000 0.452 179 L N 0.047 121.227 121.223 -0.071 0.000 2.056 179 L HA -0.094 4.236 4.340 -0.018 0.000 0.207 179 L C 2.458 179.301 176.870 -0.046 0.000 1.078 179 L CA 1.231 56.054 54.840 -0.028 0.000 0.749 179 L CB -0.665 41.383 42.059 -0.017 0.000 0.901 179 L HN 0.190 nan 8.230 nan 0.000 0.433 180 G N -1.367 107.361 108.800 -0.122 0.000 2.479 180 G HA2 -0.260 3.690 3.960 -0.018 0.000 0.220 180 G HA3 -0.260 3.690 3.960 -0.018 0.000 0.220 180 G C 1.165 176.037 174.900 -0.046 0.000 1.115 180 G CA 0.746 45.784 45.100 -0.104 0.000 0.757 180 G HN 0.520 nan 8.290 nan 0.000 0.560 181 H N -0.695 118.393 119.070 0.029 0.000 2.482 181 H HA 0.237 4.785 4.556 -0.013 0.000 0.286 181 H C 2.290 177.635 175.328 0.029 0.000 1.017 181 H CA 0.260 56.326 56.048 0.031 0.000 1.322 181 H CB 0.225 30.011 29.762 0.040 0.000 1.426 181 H HN 0.277 nan 8.280 nan 0.000 0.546 182 L N -0.819 120.481 121.223 0.129 0.000 2.463 182 L HA 0.152 4.481 4.340 -0.018 0.000 0.219 182 L C 0.846 177.748 176.870 0.054 0.000 1.088 182 L CA 0.314 55.204 54.840 0.084 0.000 0.849 182 L CB 0.685 42.785 42.059 0.068 0.000 1.012 182 L HN 0.095 nan 8.230 nan 0.000 0.468 183 T N -1.994 112.587 114.554 0.044 0.000 2.653 183 T HA 0.261 4.600 4.350 -0.018 0.000 0.306 183 T C -1.232 173.482 174.700 0.023 0.000 1.426 183 T CA -0.366 61.753 62.100 0.031 0.000 1.008 183 T CB 1.822 70.707 68.868 0.030 0.000 1.692 183 T HN -0.199 nan 8.240 nan 0.000 0.483 184 T N 2.269 116.834 114.554 0.019 0.000 2.779 184 T HA 0.681 5.021 4.350 -0.018 0.000 0.280 184 T C -0.600 174.108 174.700 0.013 0.000 0.987 184 T CA -0.410 61.698 62.100 0.014 0.000 0.966 184 T CB 0.411 69.287 68.868 0.013 0.000 0.933 184 T HN 0.376 nan 8.240 nan 0.000 0.442 185 L N 3.553 124.781 121.223 0.007 0.000 2.325 185 L HA 0.715 5.044 4.340 -0.018 0.000 0.278 185 L C 0.664 177.537 176.870 0.006 0.000 1.023 185 L CA -0.806 54.039 54.840 0.008 0.000 0.811 185 L CB 1.772 43.831 42.059 0.001 0.000 1.249 185 L HN 0.723 nan 8.230 nan 0.000 0.431 186 T N -2.797 111.762 114.554 0.008 0.000 2.906 186 T HA 0.385 4.725 4.350 -0.018 0.000 0.295 186 T C -0.344 174.359 174.700 0.005 0.000 1.075 186 T CA -0.687 61.416 62.100 0.006 0.000 1.005 186 T CB 1.820 70.692 68.868 0.007 0.000 1.136 186 T HN 0.604 nan 8.240 nan 0.000 0.498 187 D N 0.197 120.598 120.400 0.002 0.000 2.705 187 D HA -0.143 4.487 4.640 -0.018 0.000 0.240 187 D C -0.418 175.881 176.300 -0.002 0.000 1.137 187 D CA 0.345 54.346 54.000 0.001 0.000 0.677 187 D CB -1.265 39.537 40.800 0.003 0.000 1.049 187 D HN 0.594 nan 8.370 nan 0.000 0.427 188 V N 1.195 121.106 119.914 -0.004 0.000 2.470 188 V HA 0.269 4.378 4.120 -0.018 0.000 0.276 188 V C 0.834 176.923 176.094 -0.009 0.000 1.040 188 V CA -0.380 61.915 62.300 -0.008 0.000 1.008 188 V CB 1.607 33.425 31.823 -0.009 0.000 0.990 188 V HN 0.145 nan 8.190 nan 0.000 0.477 189 V N 6.656 126.562 119.914 -0.012 0.000 2.326 189 V HA 0.362 4.471 4.120 -0.018 0.000 0.281 189 V C 0.113 176.197 176.094 -0.016 0.000 1.015 189 V CA -0.931 61.362 62.300 -0.013 0.000 0.823 189 V CB 1.334 33.149 31.823 -0.013 0.000 1.009 189 V HN 0.772 nan 8.190 nan 0.000 0.436 190 K N 4.114 124.505 120.400 -0.014 0.000 2.292 190 K HA 0.539 4.849 4.320 -0.018 0.000 0.270 190 K C 0.540 177.132 176.600 -0.014 0.000 1.062 190 K CA -0.192 56.086 56.287 -0.015 0.000 0.916 190 K CB 1.959 34.451 32.500 -0.013 0.000 1.166 190 K HN 0.807 nan 8.250 nan 0.000 0.458 191 G N 0.833 109.624 108.800 -0.016 0.000 2.535 191 G HA2 0.341 4.291 3.960 -0.018 0.000 0.303 191 G HA3 0.341 4.291 3.960 -0.018 0.000 0.303 191 G C 0.950 175.842 174.900 -0.013 0.000 1.237 191 G CA -0.367 44.724 45.100 -0.014 0.000 0.986 191 G HN 0.538 nan 8.290 nan 0.000 0.494 192 A N -0.319 122.495 122.820 -0.011 0.000 1.948 192 A HA -0.020 4.289 4.320 -0.018 0.000 0.220 192 A C 1.466 179.043 177.584 -0.011 0.000 1.177 192 A CA 2.433 54.465 52.037 -0.010 0.000 0.636 192 A CB -0.194 18.801 19.000 -0.008 0.000 0.815 192 A HN 0.697 nan 8.150 nan 0.000 0.449 193 D N -2.323 118.069 120.400 -0.013 0.000 2.740 193 D HA 0.189 4.818 4.640 -0.018 0.000 0.305 193 D C -0.219 176.069 176.300 -0.020 0.000 1.583 193 D CA 0.483 54.474 54.000 -0.014 0.000 0.790 193 D CB -0.651 40.141 40.800 -0.012 0.000 1.187 193 D HN 0.344 nan 8.370 nan 0.000 0.447 194 S N -0.496 115.191 115.700 -0.022 0.000 2.588 194 S HA 0.772 5.231 4.470 -0.018 0.000 0.275 194 S C -1.269 173.313 174.600 -0.031 0.000 1.130 194 S CA -0.982 57.200 58.200 -0.029 0.000 0.855 194 S CB 2.485 65.667 63.200 -0.030 0.000 1.116 194 S HN 0.240 nan 8.310 nan 0.000 0.472 195 L N 1.644 122.842 121.223 -0.040 0.000 2.470 195 L HA 0.823 5.152 4.340 -0.018 0.000 0.268 195 L C -0.876 175.965 176.870 -0.049 0.000 0.964 195 L CA 0.109 54.925 54.840 -0.039 0.000 0.839 195 L CB 2.105 44.141 42.059 -0.039 0.000 1.276 195 L HN 1.103 nan 8.230 nan 0.000 0.403 196 S N 3.589 119.266 115.700 -0.038 0.000 2.542 196 S HA 1.049 5.508 4.470 -0.018 0.000 0.293 196 S C -0.712 173.873 174.600 -0.024 0.000 1.089 196 S CA -0.071 58.106 58.200 -0.039 0.000 0.961 196 S CB 1.998 65.179 63.200 -0.033 0.000 1.062 196 S HN 1.408 nan 8.310 nan 0.000 0.483 197 A N 1.761 124.571 122.820 -0.017 0.000 2.612 197 A HA 0.714 5.023 4.320 -0.018 0.000 0.293 197 A C -1.299 176.294 177.584 0.015 0.000 1.075 197 A CA -0.885 51.151 52.037 -0.002 0.000 0.680 197 A CB 0.861 19.860 19.000 -0.002 0.000 1.279 197 A HN 0.873 nan 8.150 nan 0.000 0.411 198 I N 1.645 122.226 120.570 0.018 0.000 2.342 198 I HA 0.342 4.501 4.170 -0.018 0.000 0.291 198 I C -0.578 175.559 176.117 0.034 0.000 1.010 198 I CA -0.204 61.113 61.300 0.028 0.000 1.308 198 I CB 1.003 39.014 38.000 0.019 0.000 1.400 198 I HN 0.478 nan 8.210 nan 0.000 0.488 199 L N 7.657 128.909 121.223 0.049 0.000 2.334 199 L HA 0.571 4.900 4.340 -0.018 0.000 0.270 199 L C -2.405 174.483 176.870 0.030 0.000 1.018 199 L CA -1.986 52.883 54.840 0.048 0.000 0.811 199 L CB 1.083 43.190 42.059 0.079 0.000 1.271 199 L HN 0.289 nan 8.230 nan 0.000 0.443 200 P HA 0.131 nan 4.420 nan 0.000 0.279 200 P C 0.579 177.879 177.300 0.001 0.000 1.239 200 P CA -0.279 62.827 63.100 0.010 0.000 0.789 200 P CB 1.132 32.837 31.700 0.008 0.000 0.933 201 G N 2.296 111.094 108.800 -0.004 0.000 2.535 201 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.218 201 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.218 201 G C 0.999 175.883 174.900 -0.026 0.000 1.122 201 G CA 0.504 45.594 45.100 -0.017 0.000 0.769 201 G HN 0.590 nan 8.290 nan 0.000 0.549 202 D N -0.238 120.151 120.400 -0.018 0.000 2.371 202 D HA -0.015 4.614 4.640 -0.018 0.000 0.221 202 D C 0.966 177.251 176.300 -0.026 0.000 0.986 202 D CA -0.213 53.775 54.000 -0.020 0.000 0.899 202 D CB 0.031 40.825 40.800 -0.011 0.000 0.902 202 D HN 0.362 nan 8.370 nan 0.000 0.530 203 I N 0.393 120.943 120.570 -0.033 0.000 2.437 203 I HA 0.454 4.613 4.170 -0.018 0.000 0.298 203 I C -0.213 175.857 176.117 -0.079 0.000 0.984 203 I CA -0.890 60.386 61.300 -0.040 0.000 1.214 203 I CB 1.578 39.566 38.000 -0.020 0.000 1.365 203 I HN -0.018 nan 8.210 nan 0.000 0.469 204 A N 5.453 128.225 122.820 -0.080 0.000 2.425 204 A HA 0.205 4.514 4.320 -0.018 0.000 0.249 204 A C 0.835 178.313 177.584 -0.176 0.000 1.084 204 A CA -0.116 51.852 52.037 -0.116 0.000 0.781 204 A CB 0.393 19.344 19.000 -0.082 0.000 1.019 204 A HN 0.936 nan 8.150 nan 0.000 0.490 205 E N 1.048 121.073 120.200 -0.291 0.000 2.047 205 E HA -0.167 4.173 4.350 -0.018 0.000 0.191 205 E C 0.650 177.102 176.600 -0.248 0.000 0.987 205 E CA 1.471 57.565 56.400 -0.510 0.000 0.799 205 E CB 0.002 29.211 29.700 -0.819 0.000 0.752 205 E HN 0.792 nan 8.360 nan 0.000 0.449 206 D N 0.669 120.978 120.400 -0.150 0.000 2.178 206 D HA -0.141 4.488 4.640 -0.018 0.000 0.201 206 D C 1.309 177.579 176.300 -0.050 0.000 0.980 206 D CA 0.888 54.849 54.000 -0.067 0.000 0.842 206 D CB -0.190 40.577 40.800 -0.056 0.000 0.948 206 D HN 0.116 nan 8.370 nan 0.000 0.472 207 D N -0.179 120.186 120.400 -0.059 0.000 2.144 207 D HA -0.049 4.581 4.640 -0.018 0.000 0.200 207 D C 2.222 178.502 176.300 -0.034 0.000 0.978 207 D CA 0.387 54.360 54.000 -0.045 0.000 0.833 207 D CB -0.078 40.700 40.800 -0.035 0.000 0.961 207 D HN 0.286 nan 8.370 nan 0.000 0.470 208 I N 0.684 121.252 120.570 -0.003 0.000 2.233 208 I HA -0.211 3.948 4.170 -0.018 0.000 0.243 208 I C 2.285 178.443 176.117 0.069 0.000 1.093 208 I CA 0.958 62.297 61.300 0.064 0.000 1.380 208 I CB -0.359 37.748 38.000 0.178 0.000 1.067 208 I HN -0.049 nan 8.210 nan 0.000 0.413 209 T N 0.986 115.605 114.554 0.108 0.000 2.652 209 T HA -0.231 4.108 4.350 -0.018 0.000 0.267 209 T C 2.072 176.746 174.700 -0.044 0.000 1.039 209 T CA 1.711 63.860 62.100 0.081 0.000 1.153 209 T CB -0.395 68.540 68.868 0.111 0.000 0.863 209 T HN 0.484 nan 8.240 nan 0.000 0.428 210 A N 0.859 123.624 122.820 -0.092 0.000 1.883 210 A HA -0.084 4.225 4.320 -0.018 0.000 0.217 210 A C 2.615 179.935 177.584 -0.440 0.000 1.186 210 A CA 1.662 53.576 52.037 -0.204 0.000 0.624 210 A CB -1.097 17.805 19.000 -0.163 0.000 0.822 210 A HN 0.360 nan 8.150 nan 0.000 0.444 211 V N -0.326 119.362 119.914 -0.377 0.000 2.295 211 V HA -0.221 3.888 4.120 -0.018 0.000 0.246 211 V C 2.472 178.337 176.094 -0.382 0.000 1.049 211 V CA 1.826 63.813 62.300 -0.522 0.000 1.024 211 V CB -0.768 30.961 31.823 -0.158 0.000 0.648 211 V HN 0.473 nan 8.190 nan 0.000 0.447 212 L N -0.556 120.571 121.223 -0.160 0.000 2.131 212 L HA -0.151 4.178 4.340 -0.018 0.000 0.210 212 L C 2.285 179.120 176.870 -0.058 0.000 1.092 212 L CA 1.574 56.377 54.840 -0.060 0.000 0.759 212 L CB -1.293 40.749 42.059 -0.029 0.000 0.903 212 L HN 0.386 nan 8.230 nan 0.000 0.435 213 C N -1.210 118.016 119.300 -0.124 0.000 2.511 213 C HA -0.078 4.371 4.460 -0.018 0.000 0.277 213 C C 2.575 177.585 174.990 0.033 0.000 1.451 213 C CA -0.106 58.876 59.018 -0.059 0.000 1.735 213 C CB -1.799 25.902 27.740 -0.066 0.000 1.704 213 C HN 0.428 nan 8.230 nan 0.000 0.571 214 F N -0.201 119.762 119.950 0.022 0.000 2.365 214 F HA -0.101 4.425 4.527 -0.003 0.000 0.300 214 F C 2.094 177.904 175.800 0.016 0.000 1.090 214 F CA 0.756 58.767 58.000 0.020 0.000 1.408 214 F CB 0.126 39.141 39.000 0.025 0.000 1.060 214 F HN 0.120 nan 8.300 nan 0.000 0.534 215 V N -0.166 119.860 119.914 0.187 0.000 2.743 215 V HA 0.066 4.175 4.120 -0.018 0.000 0.237 215 V C 0.762 176.892 176.094 0.061 0.000 1.113 215 V CA 0.383 62.748 62.300 0.108 0.000 1.141 215 V CB 0.169 32.045 31.823 0.089 0.000 0.873 215 V HN 0.070 nan 8.190 nan 0.000 0.486 216 I N -2.142 118.451 120.570 0.038 0.000 3.449 216 I HA 0.655 4.814 4.170 -0.018 0.000 0.294 216 I C -0.464 175.660 176.117 0.011 0.000 1.163 216 I CA -0.876 60.434 61.300 0.017 0.000 1.010 216 I CB 1.355 39.355 38.000 -0.002 0.000 1.307 216 I HN -0.019 nan 8.210 nan 0.000 0.518 217 E N 0.694 120.895 120.200 0.002 0.000 2.250 217 E HA 0.395 4.734 4.350 -0.018 0.000 0.265 217 E C 0.706 177.301 176.600 -0.009 0.000 1.033 217 E CA -0.522 55.878 56.400 0.000 0.000 0.888 217 E CB 1.696 31.397 29.700 0.002 0.000 1.151 217 E HN 0.720 nan 8.360 nan 0.000 0.412 218 A N 1.664 124.481 122.820 -0.005 0.000 1.940 218 A HA -0.232 4.078 4.320 -0.018 0.000 0.219 218 A C 1.418 178.995 177.584 -0.012 0.000 1.176 218 A CA 2.203 54.237 52.037 -0.005 0.000 0.631 218 A CB -0.644 18.360 19.000 0.006 0.000 0.814 218 A HN 0.646 nan 8.150 nan 0.000 0.446 219 D N -0.513 119.880 120.400 -0.011 0.000 2.350 219 D HA -0.157 4.473 4.640 -0.018 0.000 0.216 219 D C 1.518 177.799 176.300 -0.031 0.000 0.968 219 D CA 1.155 55.145 54.000 -0.016 0.000 0.894 219 D CB -0.610 40.184 40.800 -0.010 0.000 0.909 219 D HN 0.605 nan 8.370 nan 0.000 0.520 220 Q N -0.433 119.344 119.800 -0.038 0.000 2.403 220 Q HA 0.262 4.591 4.340 -0.018 0.000 0.203 220 Q C 0.029 175.976 176.000 -0.089 0.000 0.932 220 Q CA 0.093 55.865 55.803 -0.052 0.000 0.945 220 Q CB 0.568 29.281 28.738 -0.041 0.000 1.045 220 Q HN 0.412 nan 8.270 nan 0.000 0.511 221 I N 0.171 120.678 120.570 -0.106 0.000 2.433 221 I HA 0.319 4.478 4.170 -0.018 0.000 0.292 221 I C -0.376 175.595 176.117 -0.243 0.000 1.001 221 I CA -0.450 60.727 61.300 -0.205 0.000 1.119 221 I CB 2.271 40.157 38.000 -0.191 0.000 1.289 221 I HN -0.242 nan 8.210 nan 0.000 0.438 222 T N 5.592 119.917 114.554 -0.382 0.000 2.971 222 T HA 0.573 4.912 4.350 -0.018 0.000 0.304 222 T C -0.915 173.512 174.700 -0.455 0.000 1.038 222 T CA -0.472 61.454 62.100 -0.291 0.000 1.007 222 T CB 1.051 69.837 68.868 -0.136 0.000 1.055 222 T HN 0.127 nan 8.240 nan 0.000 0.451 223 F N 2.590 122.534 119.950 -0.011 0.000 2.495 223 F HA 0.609 5.124 4.527 -0.019 0.000 0.327 223 F C 0.672 176.466 175.800 -0.009 0.000 1.103 223 F CA -0.811 57.183 58.000 -0.010 0.000 0.949 223 F CB 1.730 40.723 39.000 -0.012 0.000 1.142 223 F HN 0.584 nan 8.300 nan 0.000 0.457 224 E N -0.260 120.041 120.200 0.169 0.000 2.449 224 E HA 0.568 4.907 4.350 -0.018 0.000 0.278 224 E C -1.555 175.091 176.600 0.078 0.000 0.992 224 E CA -1.237 55.221 56.400 0.097 0.000 0.807 224 E CB 1.688 31.418 29.700 0.050 0.000 1.350 224 E HN 0.388 nan 8.360 nan 0.000 0.462 225 T N 0.255 114.839 114.554 0.050 0.000 2.910 225 T HA 0.351 4.691 4.350 -0.018 0.000 0.293 225 T C 0.235 174.952 174.700 0.027 0.000 1.015 225 T CA -0.769 61.352 62.100 0.035 0.000 1.094 225 T CB 1.616 70.498 68.868 0.023 0.000 0.968 225 T HN 0.399 nan 8.240 nan 0.000 0.521 226 V N 0.000 119.928 119.914 0.023 0.000 0.000 226 V HA 0.000 4.109 4.120 -0.018 0.000 0.000 226 V CA 0.000 62.310 62.300 0.017 0.000 0.000 226 V CB 0.000 31.833 31.823 0.017 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000