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 1ffw_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 0.000 177.602 177.584 0.031 0.000 1.274 159 A CA 0.000 52.049 52.037 0.020 0.000 0.836 159 A CB 0.000 19.010 19.000 0.017 0.000 0.831 160 R N 0.346 120.873 120.500 0.045 0.000 2.744 160 R HA 0.770 5.099 4.340 -0.018 0.000 0.279 160 R C -0.527 175.823 176.300 0.084 0.000 0.977 160 R CA -0.602 55.543 56.100 0.075 0.000 0.906 160 R CB 1.703 32.062 30.300 0.099 0.000 1.197 160 R HN 0.833 nan 8.270 nan 0.000 0.463 161 R N 3.137 123.692 120.500 0.093 0.000 2.437 161 R HA 0.521 4.850 4.340 -0.018 0.000 0.310 161 R C -1.084 175.234 176.300 0.030 0.000 0.955 161 R CA -0.740 55.391 56.100 0.052 0.000 0.851 161 R CB 0.947 31.262 30.300 0.025 0.000 1.161 161 R HN 0.553 nan 8.270 nan 0.000 0.446 162 I N 5.548 126.089 120.570 -0.048 0.000 2.412 162 I HA 0.459 4.618 4.170 -0.018 0.000 0.296 162 I C -1.161 174.837 176.117 -0.198 0.000 0.987 162 I CA -1.005 60.151 61.300 -0.239 0.000 1.180 162 I CB 1.515 39.357 38.000 -0.264 0.000 1.340 162 I HN 0.653 nan 8.210 nan 0.000 0.455 163 I N 8.175 128.592 120.570 -0.255 0.000 2.500 163 I HA 0.340 4.499 4.170 -0.018 0.000 0.286 163 I C -1.244 174.770 176.117 -0.172 0.000 1.063 163 I CA -0.551 60.652 61.300 -0.162 0.000 1.062 163 I CB 1.475 39.410 38.000 -0.109 0.000 1.223 163 I HN 0.321 nan 8.210 nan 0.000 0.435 164 L N 5.518 126.663 121.223 -0.129 0.000 2.313 164 L HA 0.597 4.926 4.340 -0.018 0.000 0.283 164 L C -0.164 176.666 176.870 -0.068 0.000 1.013 164 L CA -0.281 54.496 54.840 -0.105 0.000 0.816 164 L CB 1.789 43.791 42.059 -0.094 0.000 1.236 164 L HN 0.538 nan 8.230 nan 0.000 0.419 165 S N 1.595 117.261 115.700 -0.056 0.000 2.648 165 S HA 0.572 5.031 4.470 -0.018 0.000 0.305 165 S C -0.197 174.387 174.600 -0.027 0.000 1.094 165 S CA -0.920 57.257 58.200 -0.038 0.000 0.983 165 S CB 1.826 65.005 63.200 -0.035 0.000 1.101 165 S HN 0.644 nan 8.310 nan 0.000 0.514 166 R N 0.197 120.684 120.500 -0.021 0.000 3.336 166 R HA -0.148 4.181 4.340 -0.018 0.000 0.260 166 R C -1.093 175.200 176.300 -0.012 0.000 1.032 166 R CA 0.198 56.289 56.100 -0.014 0.000 0.693 166 R CB -2.046 28.246 30.300 -0.012 0.000 1.134 166 R HN 0.477 nan 8.270 nan 0.000 0.433 167 L N 1.250 122.465 121.223 -0.014 0.000 2.326 167 L HA 0.334 4.663 4.340 -0.018 0.000 0.278 167 L C 1.162 178.028 176.870 -0.007 0.000 1.092 167 L CA -0.711 54.123 54.840 -0.010 0.000 0.810 167 L CB 0.708 42.758 42.059 -0.014 0.000 1.153 167 L HN -0.047 nan 8.230 nan 0.000 0.439 168 K N 1.667 122.065 120.400 -0.003 0.000 2.136 168 K HA 0.378 4.687 4.320 -0.018 0.000 0.237 168 K C 0.044 176.643 176.600 -0.002 0.000 1.048 168 K CA -0.453 55.833 56.287 -0.001 0.000 0.880 168 K CB 0.367 32.869 32.500 0.002 0.000 1.105 168 K HN 0.667 nan 8.250 nan 0.000 0.507 169 A N -0.119 122.701 122.820 -0.001 0.000 2.477 169 A HA 0.404 4.713 4.320 -0.018 0.000 0.246 169 A C 1.269 178.853 177.584 -0.001 0.000 1.078 169 A CA 0.782 52.818 52.037 -0.002 0.000 0.770 169 A CB -0.730 18.269 19.000 -0.001 0.000 1.011 169 A HN 0.848 nan 8.150 nan 0.000 0.494 170 G N 1.371 110.170 108.800 -0.002 0.000 2.267 170 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.257 170 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.257 170 G C 0.789 175.688 174.900 -0.002 0.000 0.998 170 G CA 0.851 45.950 45.100 -0.002 0.000 0.620 170 G HN 0.785 nan 8.290 nan 0.000 0.529 171 E N 0.099 120.298 120.200 -0.001 0.000 2.150 171 E HA 0.025 4.364 4.350 -0.018 0.000 0.193 171 E C 2.608 179.203 176.600 -0.008 0.000 0.985 171 E CA 1.135 57.535 56.400 -0.001 0.000 0.814 171 E CB -0.072 29.628 29.700 0.001 0.000 0.752 171 E HN 0.450 nan 8.360 nan 0.000 0.466 172 V N 2.124 122.031 119.914 -0.012 0.000 2.220 172 V HA -0.287 3.822 4.120 -0.018 0.000 0.246 172 V C 1.835 177.917 176.094 -0.020 0.000 1.049 172 V CA 2.190 64.480 62.300 -0.018 0.000 1.003 172 V CB -0.448 31.365 31.823 -0.017 0.000 0.634 172 V HN 0.195 nan 8.190 nan 0.000 0.444 173 D N -0.349 120.042 120.400 -0.016 0.000 2.123 173 D HA -0.157 4.472 4.640 -0.018 0.000 0.196 173 D C 1.942 178.228 176.300 -0.023 0.000 0.992 173 D CA 1.260 55.248 54.000 -0.019 0.000 0.833 173 D CB -0.402 40.390 40.800 -0.013 0.000 0.954 173 D HN 0.323 nan 8.370 nan 0.000 0.455 174 L N 0.700 121.914 121.223 -0.014 0.000 1.989 174 L HA -0.150 4.180 4.340 -0.018 0.000 0.211 174 L C 2.158 179.016 176.870 -0.021 0.000 1.071 174 L CA 1.557 56.391 54.840 -0.010 0.000 0.749 174 L CB -0.643 41.420 42.059 0.006 0.000 0.890 174 L HN 0.026 nan 8.230 nan 0.000 0.431 175 L N -0.644 120.569 121.223 -0.017 0.000 2.201 175 L HA -0.179 4.151 4.340 -0.018 0.000 0.212 175 L C 2.546 179.389 176.870 -0.045 0.000 1.105 175 L CA 1.357 56.184 54.840 -0.021 0.000 0.775 175 L CB -0.671 41.377 42.059 -0.017 0.000 0.913 175 L HN 0.486 nan 8.230 nan 0.000 0.440 176 E N 0.688 120.858 120.200 -0.051 0.000 2.047 176 E HA -0.284 4.055 4.350 -0.018 0.000 0.191 176 E C 2.080 178.616 176.600 -0.106 0.000 0.987 176 E CA 1.327 57.690 56.400 -0.061 0.000 0.799 176 E CB 0.073 29.744 29.700 -0.048 0.000 0.752 176 E HN 0.491 nan 8.360 nan 0.000 0.449 177 E N 0.134 120.255 120.200 -0.131 0.000 2.085 177 E HA -0.231 4.108 4.350 -0.018 0.000 0.194 177 E C 1.984 178.290 176.600 -0.489 0.000 0.994 177 E CA 1.152 57.397 56.400 -0.259 0.000 0.801 177 E CB 0.097 29.694 29.700 -0.170 0.000 0.743 177 E HN 0.217 nan 8.360 nan 0.000 0.453 178 E N 0.500 120.552 120.200 -0.246 0.000 2.077 178 E HA -0.180 4.159 4.350 -0.018 0.000 0.193 178 E C 2.321 178.864 176.600 -0.095 0.000 0.989 178 E CA 0.816 57.141 56.400 -0.125 0.000 0.800 178 E CB -0.209 29.511 29.700 0.032 0.000 0.746 178 E HN 0.407 nan 8.360 nan 0.000 0.452 179 L N 0.075 121.250 121.223 -0.080 0.000 2.141 179 L HA -0.082 4.247 4.340 -0.018 0.000 0.209 179 L C 2.447 179.294 176.870 -0.038 0.000 1.094 179 L CA 1.121 55.944 54.840 -0.028 0.000 0.763 179 L CB -0.582 41.464 42.059 -0.022 0.000 0.908 179 L HN 0.170 nan 8.230 nan 0.000 0.437 180 G N -1.445 107.282 108.800 -0.121 0.000 2.471 180 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.219 180 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.219 180 G C 1.195 176.101 174.900 0.009 0.000 1.125 180 G CA 0.497 45.547 45.100 -0.084 0.000 0.775 180 G HN 0.506 nan 8.290 nan 0.000 0.548 181 H N -0.621 118.467 119.070 0.031 0.000 2.448 181 H HA 0.218 4.766 4.556 -0.014 0.000 0.292 181 H C 2.222 177.570 175.328 0.034 0.000 1.035 181 H CA 0.255 56.322 56.048 0.032 0.000 1.349 181 H CB 0.237 30.023 29.762 0.040 0.000 1.425 181 H HN 0.263 nan 8.280 nan 0.000 0.539 182 L N -0.546 120.767 121.223 0.151 0.000 2.477 182 L HA 0.146 4.475 4.340 -0.018 0.000 0.220 182 L C 0.845 177.756 176.870 0.069 0.000 1.106 182 L CA 0.230 55.130 54.840 0.099 0.000 0.851 182 L CB 0.698 42.809 42.059 0.087 0.000 0.994 182 L HN 0.125 nan 8.230 nan 0.000 0.462 183 T N -2.107 112.484 114.554 0.061 0.000 2.676 183 T HA 0.225 4.565 4.350 -0.018 0.000 0.299 183 T C -1.364 173.357 174.700 0.034 0.000 1.657 183 T CA -0.379 61.748 62.100 0.045 0.000 0.985 183 T CB 1.471 70.365 68.868 0.043 0.000 1.926 183 T HN -0.168 nan 8.240 nan 0.000 0.456 184 T N 2.138 116.709 114.554 0.028 0.000 2.809 184 T HA 0.712 5.051 4.350 -0.018 0.000 0.284 184 T C -0.768 173.943 174.700 0.018 0.000 0.992 184 T CA -0.412 61.700 62.100 0.020 0.000 0.957 184 T CB 0.664 69.544 68.868 0.019 0.000 0.942 184 T HN 0.461 nan 8.240 nan 0.000 0.439 185 L N 2.919 124.149 121.223 0.011 0.000 2.334 185 L HA 0.841 5.170 4.340 -0.018 0.000 0.272 185 L C 0.699 177.572 176.870 0.006 0.000 1.020 185 L CA -0.813 54.032 54.840 0.009 0.000 0.812 185 L CB 1.658 43.717 42.059 0.000 0.000 1.264 185 L HN 0.733 nan 8.230 nan 0.000 0.439 186 T N -3.379 111.179 114.554 0.006 0.000 2.896 186 T HA 0.469 4.808 4.350 -0.018 0.000 0.297 186 T C -0.401 174.300 174.700 0.002 0.000 1.108 186 T CA -0.673 61.429 62.100 0.004 0.000 1.004 186 T CB 1.651 70.523 68.868 0.007 0.000 1.159 186 T HN 0.626 nan 8.240 nan 0.000 0.499 187 D N 0.063 120.462 120.400 -0.000 0.000 2.705 187 D HA -0.141 4.489 4.640 -0.018 0.000 0.240 187 D C -0.386 175.910 176.300 -0.007 0.000 1.137 187 D CA 0.387 54.385 54.000 -0.003 0.000 0.677 187 D CB -1.215 39.585 40.800 -0.000 0.000 1.049 187 D HN 0.616 nan 8.370 nan 0.000 0.427 188 V N 1.089 120.998 119.914 -0.008 0.000 2.470 188 V HA 0.255 4.365 4.120 -0.018 0.000 0.276 188 V C 0.792 176.878 176.094 -0.014 0.000 1.040 188 V CA -0.247 62.045 62.300 -0.013 0.000 1.008 188 V CB 1.533 33.348 31.823 -0.014 0.000 0.990 188 V HN 0.138 nan 8.190 nan 0.000 0.477 189 V N 7.021 126.925 119.914 -0.018 0.000 2.378 189 V HA 0.413 4.522 4.120 -0.018 0.000 0.288 189 V C 0.027 176.108 176.094 -0.020 0.000 1.016 189 V CA -0.934 61.356 62.300 -0.017 0.000 0.840 189 V CB 1.670 33.483 31.823 -0.017 0.000 0.994 189 V HN 0.773 nan 8.190 nan 0.000 0.431 190 K N 4.027 124.416 120.400 -0.017 0.000 2.316 190 K HA 0.601 4.910 4.320 -0.018 0.000 0.267 190 K C 0.349 176.939 176.600 -0.016 0.000 1.025 190 K CA -0.297 55.979 56.287 -0.018 0.000 0.896 190 K CB 2.280 34.770 32.500 -0.017 0.000 1.124 190 K HN 0.809 nan 8.250 nan 0.000 0.451 191 G N 0.744 109.533 108.800 -0.018 0.000 2.531 191 G HA2 0.391 4.340 3.960 -0.018 0.000 0.313 191 G HA3 0.391 4.340 3.960 -0.018 0.000 0.313 191 G C 0.860 175.751 174.900 -0.014 0.000 1.238 191 G CA -0.378 44.712 45.100 -0.015 0.000 0.994 191 G HN 0.533 nan 8.290 nan 0.000 0.493 192 A N -0.343 122.470 122.820 -0.012 0.000 1.940 192 A HA 0.010 4.319 4.320 -0.018 0.000 0.219 192 A C 1.445 179.022 177.584 -0.011 0.000 1.176 192 A CA 2.361 54.392 52.037 -0.010 0.000 0.631 192 A CB -0.216 18.778 19.000 -0.009 0.000 0.814 192 A HN 0.644 nan 8.150 nan 0.000 0.446 193 D N -2.005 118.387 120.400 -0.013 0.000 2.692 193 D HA 0.239 4.868 4.640 -0.018 0.000 0.290 193 D C -0.194 176.094 176.300 -0.019 0.000 1.455 193 D CA 0.430 54.422 54.000 -0.014 0.000 0.796 193 D CB -0.532 40.261 40.800 -0.012 0.000 1.131 193 D HN 0.309 nan 8.370 nan 0.000 0.467 194 S N -0.644 115.042 115.700 -0.022 0.000 2.556 194 S HA 0.740 5.199 4.470 -0.018 0.000 0.271 194 S C -1.324 173.256 174.600 -0.033 0.000 1.135 194 S CA -0.981 57.202 58.200 -0.030 0.000 0.858 194 S CB 2.356 65.538 63.200 -0.030 0.000 1.114 194 S HN 0.163 nan 8.310 nan 0.000 0.468 195 L N 1.886 123.083 121.223 -0.044 0.000 2.436 195 L HA 0.855 5.184 4.340 -0.018 0.000 0.268 195 L C -0.875 175.960 176.870 -0.059 0.000 0.974 195 L CA 0.142 54.954 54.840 -0.046 0.000 0.826 195 L CB 2.215 44.247 42.059 -0.046 0.000 1.291 195 L HN 1.128 nan 8.230 nan 0.000 0.406 196 S N 3.447 119.118 115.700 -0.049 0.000 2.541 196 S HA 1.042 5.501 4.470 -0.018 0.000 0.280 196 S C -0.840 173.738 174.600 -0.038 0.000 1.112 196 S CA -0.035 58.134 58.200 -0.052 0.000 0.925 196 S CB 1.900 65.074 63.200 -0.042 0.000 1.067 196 S HN 1.302 nan 8.310 nan 0.000 0.479 197 A N 1.896 124.694 122.820 -0.036 0.000 2.581 197 A HA 0.760 5.069 4.320 -0.018 0.000 0.290 197 A C -1.530 176.053 177.584 -0.002 0.000 1.119 197 A CA -0.927 51.100 52.037 -0.017 0.000 0.670 197 A CB 0.813 19.803 19.000 -0.017 0.000 1.280 197 A HN 0.884 nan 8.150 nan 0.000 0.425 198 I N 1.408 121.983 120.570 0.008 0.000 2.312 198 I HA 0.333 4.492 4.170 -0.018 0.000 0.290 198 I C -0.891 175.245 176.117 0.031 0.000 1.008 198 I CA -0.187 61.126 61.300 0.022 0.000 1.226 198 I CB 0.918 38.927 38.000 0.016 0.000 1.371 198 I HN 0.415 nan 8.210 nan 0.000 0.468 199 L N 8.130 129.385 121.223 0.052 0.000 2.322 199 L HA 0.525 4.854 4.340 -0.018 0.000 0.279 199 L C -2.345 174.554 176.870 0.048 0.000 1.036 199 L CA -1.971 52.905 54.840 0.061 0.000 0.807 199 L CB 1.204 43.327 42.059 0.108 0.000 1.226 199 L HN 0.245 nan 8.230 nan 0.000 0.433 200 P HA 0.036 nan 4.420 nan 0.000 0.269 200 P C 0.671 177.983 177.300 0.019 0.000 1.215 200 P CA -0.073 63.041 63.100 0.024 0.000 0.780 200 P CB 0.797 32.508 31.700 0.019 0.000 0.898 201 G N 1.795 110.601 108.800 0.010 0.000 2.471 201 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.219 201 G HA3 -0.243 3.706 3.960 -0.018 0.000 0.219 201 G C 0.949 175.843 174.900 -0.011 0.000 1.125 201 G CA 0.888 45.987 45.100 -0.001 0.000 0.775 201 G HN 0.640 nan 8.290 nan 0.000 0.548 202 D N 0.886 121.283 120.400 -0.004 0.000 2.182 202 D HA -0.088 4.541 4.640 -0.018 0.000 0.201 202 D C 1.405 177.697 176.300 -0.013 0.000 0.986 202 D CA 0.538 54.533 54.000 -0.008 0.000 0.847 202 D CB -0.621 40.178 40.800 -0.001 0.000 0.942 202 D HN 0.426 nan 8.370 nan 0.000 0.467 203 I N -0.906 119.659 120.570 -0.009 0.000 2.993 203 I HA 0.388 4.547 4.170 -0.018 0.000 0.286 203 I C 0.171 176.257 176.117 -0.051 0.000 1.215 203 I CA -1.475 59.816 61.300 -0.014 0.000 1.393 203 I CB 0.197 38.203 38.000 0.011 0.000 1.371 203 I HN 0.064 nan 8.210 nan 0.000 0.602 204 A N 3.542 126.326 122.820 -0.061 0.000 2.304 204 A HA 0.439 4.748 4.320 -0.018 0.000 0.323 204 A C 0.859 178.345 177.584 -0.164 0.000 1.195 204 A CA -0.558 51.417 52.037 -0.104 0.000 0.826 204 A CB 0.276 19.232 19.000 -0.073 0.000 1.184 204 A HN 0.896 nan 8.150 nan 0.000 0.496 205 E N 1.629 121.645 120.200 -0.307 0.000 2.038 205 E HA -0.232 4.108 4.350 -0.018 0.000 0.195 205 E C 0.537 176.977 176.600 -0.268 0.000 1.000 205 E CA 2.041 58.104 56.400 -0.562 0.000 0.803 205 E CB -0.026 29.167 29.700 -0.844 0.000 0.750 205 E HN 0.860 nan 8.360 nan 0.000 0.448 206 D N 0.390 120.688 120.400 -0.170 0.000 2.218 206 D HA -0.131 4.498 4.640 -0.018 0.000 0.204 206 D C 1.383 177.652 176.300 -0.052 0.000 0.976 206 D CA 0.937 54.889 54.000 -0.081 0.000 0.853 206 D CB -0.045 40.713 40.800 -0.070 0.000 0.939 206 D HN 0.112 nan 8.370 nan 0.000 0.481 207 D N -0.081 120.288 120.400 -0.053 0.000 2.097 207 D HA -0.077 4.552 4.640 -0.018 0.000 0.197 207 D C 2.180 178.472 176.300 -0.014 0.000 0.984 207 D CA 0.546 54.526 54.000 -0.033 0.000 0.826 207 D CB -0.219 40.568 40.800 -0.022 0.000 0.973 207 D HN 0.257 nan 8.370 nan 0.000 0.460 208 I N 0.921 121.505 120.570 0.024 0.000 2.226 208 I HA -0.257 3.902 4.170 -0.018 0.000 0.245 208 I C 2.273 178.447 176.117 0.095 0.000 1.100 208 I CA 1.102 62.458 61.300 0.094 0.000 1.374 208 I CB -0.377 37.752 38.000 0.215 0.000 1.057 208 I HN 0.000 nan 8.210 nan 0.000 0.413 209 T N 0.824 115.445 114.554 0.113 0.000 2.652 209 T HA -0.203 4.136 4.350 -0.018 0.000 0.267 209 T C 2.048 176.732 174.700 -0.027 0.000 1.039 209 T CA 1.650 63.804 62.100 0.091 0.000 1.153 209 T CB -0.371 68.558 68.868 0.102 0.000 0.863 209 T HN 0.493 nan 8.240 nan 0.000 0.428 210 A N 0.835 123.607 122.820 -0.080 0.000 1.902 210 A HA -0.036 4.273 4.320 -0.018 0.000 0.217 210 A C 2.604 179.965 177.584 -0.372 0.000 1.181 210 A CA 1.347 53.269 52.037 -0.191 0.000 0.623 210 A CB -1.004 17.895 19.000 -0.167 0.000 0.818 210 A HN 0.352 nan 8.150 nan 0.000 0.443 211 V N -0.410 119.343 119.914 -0.268 0.000 2.295 211 V HA -0.222 3.887 4.120 -0.018 0.000 0.246 211 V C 2.454 178.430 176.094 -0.196 0.000 1.049 211 V CA 1.859 63.984 62.300 -0.292 0.000 1.024 211 V CB -0.717 31.090 31.823 -0.026 0.000 0.648 211 V HN 0.478 nan 8.190 nan 0.000 0.447 212 L N -0.706 120.472 121.223 -0.075 0.000 2.201 212 L HA -0.105 4.224 4.340 -0.018 0.000 0.212 212 L C 2.179 179.038 176.870 -0.019 0.000 1.105 212 L CA 1.502 56.338 54.840 -0.007 0.000 0.775 212 L CB -1.001 41.062 42.059 0.007 0.000 0.913 212 L HN 0.370 nan 8.230 nan 0.000 0.440 213 C N -1.109 118.131 119.300 -0.100 0.000 2.511 213 C HA -0.053 4.396 4.460 -0.018 0.000 0.277 213 C C 2.516 177.508 174.990 0.003 0.000 1.451 213 C CA -0.055 58.925 59.018 -0.063 0.000 1.735 213 C CB -1.895 25.794 27.740 -0.085 0.000 1.704 213 C HN 0.439 nan 8.230 nan 0.000 0.571 214 F N -0.275 119.689 119.950 0.023 0.000 2.325 214 F HA -0.096 4.429 4.527 -0.002 0.000 0.299 214 F C 2.104 177.913 175.800 0.016 0.000 1.090 214 F CA 0.921 58.933 58.000 0.020 0.000 1.392 214 F CB 0.191 39.205 39.000 0.024 0.000 1.053 214 F HN 0.109 nan 8.300 nan 0.000 0.521 215 V N -0.234 119.801 119.914 0.202 0.000 2.806 215 V HA 0.084 4.193 4.120 -0.018 0.000 0.239 215 V C 0.638 176.773 176.094 0.067 0.000 1.113 215 V CA 0.375 62.744 62.300 0.115 0.000 1.137 215 V CB 0.176 32.054 31.823 0.092 0.000 0.865 215 V HN 0.079 nan 8.190 nan 0.000 0.482 216 I N -2.334 118.265 120.570 0.049 0.000 3.237 216 I HA 0.674 4.833 4.170 -0.018 0.000 0.308 216 I C -0.514 175.614 176.117 0.018 0.000 1.093 216 I CA -0.965 60.350 61.300 0.025 0.000 1.001 216 I CB 1.432 39.437 38.000 0.009 0.000 1.245 216 I HN -0.095 nan 8.210 nan 0.000 0.485 217 E N 1.202 121.407 120.200 0.010 0.000 2.319 217 E HA 0.341 4.680 4.350 -0.018 0.000 0.268 217 E C 0.779 177.380 176.600 0.001 0.000 1.050 217 E CA -0.336 56.068 56.400 0.007 0.000 0.878 217 E CB 1.569 31.273 29.700 0.007 0.000 1.066 217 E HN 0.743 nan 8.360 nan 0.000 0.406 218 A N 2.391 125.213 122.820 0.003 0.000 1.917 218 A HA -0.258 4.051 4.320 -0.018 0.000 0.219 218 A C 1.365 178.953 177.584 0.006 0.000 1.182 218 A CA 2.292 54.333 52.037 0.008 0.000 0.633 218 A CB -0.763 18.244 19.000 0.011 0.000 0.819 218 A HN 0.674 nan 8.150 nan 0.000 0.448 219 D N -0.438 119.963 120.400 0.003 0.000 2.384 219 D HA -0.151 4.479 4.640 -0.018 0.000 0.222 219 D C 1.500 177.793 176.300 -0.012 0.000 0.976 219 D CA 1.125 55.124 54.000 -0.001 0.000 0.915 219 D CB -0.547 40.253 40.800 0.001 0.000 0.896 219 D HN 0.658 nan 8.370 nan 0.000 0.523 220 Q N -0.333 119.456 119.800 -0.018 0.000 2.403 220 Q HA 0.225 4.554 4.340 -0.018 0.000 0.203 220 Q C 0.266 176.230 176.000 -0.059 0.000 0.932 220 Q CA 0.132 55.916 55.803 -0.032 0.000 0.945 220 Q CB 0.707 29.430 28.738 -0.026 0.000 1.045 220 Q HN 0.430 nan 8.270 nan 0.000 0.511 221 I N 0.526 121.061 120.570 -0.060 0.000 2.412 221 I HA 0.308 4.467 4.170 -0.018 0.000 0.296 221 I C -0.300 175.745 176.117 -0.121 0.000 0.987 221 I CA -0.347 60.879 61.300 -0.123 0.000 1.180 221 I CB 2.072 40.019 38.000 -0.089 0.000 1.340 221 I HN -0.220 nan 8.210 nan 0.000 0.455 222 T N 5.583 119.987 114.554 -0.250 0.000 3.071 222 T HA 0.503 4.842 4.350 -0.018 0.000 0.311 222 T C -0.930 173.590 174.700 -0.300 0.000 1.042 222 T CA -0.464 61.541 62.100 -0.157 0.000 1.028 222 T CB 0.965 69.784 68.868 -0.082 0.000 1.068 222 T HN 0.131 nan 8.240 nan 0.000 0.451 223 F N 2.884 122.830 119.950 -0.008 0.000 2.482 223 F HA 0.629 5.145 4.527 -0.019 0.000 0.331 223 F C 0.706 176.502 175.800 -0.006 0.000 1.115 223 F CA -0.725 57.270 58.000 -0.008 0.000 0.955 223 F CB 1.677 40.672 39.000 -0.009 0.000 1.136 223 F HN 0.599 nan 8.300 nan 0.000 0.452 224 E N -0.447 119.853 120.200 0.167 0.000 2.458 224 E HA 0.589 4.928 4.350 -0.018 0.000 0.278 224 E C -1.490 175.156 176.600 0.077 0.000 1.004 224 E CA -1.252 55.206 56.400 0.097 0.000 0.823 224 E CB 1.829 31.560 29.700 0.052 0.000 1.396 224 E HN 0.429 nan 8.360 nan 0.000 0.463 225 T N -1.309 113.275 114.554 0.050 0.000 2.934 225 T HA 0.539 4.878 4.350 -0.018 0.000 0.283 225 T C 0.134 174.850 174.700 0.026 0.000 1.005 225 T CA -0.728 61.394 62.100 0.037 0.000 1.041 225 T CB 1.718 70.602 68.868 0.026 0.000 1.042 225 T HN 0.450 nan 8.240 nan 0.000 0.505 226 V N 0.000 119.927 119.914 0.022 0.000 0.000 226 V HA 0.000 4.109 4.120 -0.018 0.000 0.000 226 V CA 0.000 62.309 62.300 0.016 0.000 0.000 226 V CB 0.000 31.832 31.823 0.015 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000