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 1le8_1_B DATA FIRST_RESID 132 DATA SEQUENCE RGHRFTKENV RILESWFAKN IENPYLDTKG LENLMKNTSL SRIQIKNWVA DATA SEQUENCE ARRAKEKTIT IAPELADLLS GEPL 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 132 R HA 0.000 nan 4.340 nan 0.000 0.000 132 R C 0.000 175.948 176.300 -0.587 0.000 0.000 132 R CA 0.000 55.801 56.100 -0.498 0.000 0.000 132 R CB 0.000 30.177 30.300 -0.205 0.000 0.000 133 G N 3.269 111.858 108.800 -0.352 0.000 2.395 133 G HA2 -0.254 3.689 3.960 -0.028 0.000 0.292 133 G HA3 -0.254 3.689 3.960 -0.028 0.000 0.292 133 G C 0.405 175.229 174.900 -0.127 0.000 0.953 133 G CA 0.777 45.771 45.100 -0.176 0.000 1.207 133 G HN 1.088 nan 8.290 nan 0.000 0.503 134 H N -0.105 118.971 119.070 0.010 0.000 2.211 134 H HA 0.564 5.102 4.556 -0.031 0.000 0.327 134 H C 1.320 176.629 175.328 -0.032 0.000 1.722 134 H CA 0.012 56.046 56.048 -0.024 0.000 1.437 134 H CB 0.235 29.960 29.762 -0.062 0.000 1.716 134 H HN 0.457 nan 8.280 nan 0.000 0.618 135 R N -0.668 119.838 120.500 0.010 0.000 1.761 135 R HA -0.139 4.184 4.340 -0.028 0.000 0.392 135 R C -1.361 175.005 176.300 0.110 0.000 1.218 135 R CA 0.009 56.095 56.100 -0.023 0.000 0.940 135 R CB -2.025 28.297 30.300 0.036 0.000 2.917 135 R HN 0.263 nan 8.270 nan 0.000 0.491 136 F N 0.498 120.480 119.950 0.053 0.000 2.378 136 F HA 0.364 4.891 4.527 -0.000 0.000 0.319 136 F C 1.915 177.710 175.800 -0.009 0.000 1.155 136 F CA -0.540 57.462 58.000 0.004 0.000 1.157 136 F CB 0.412 39.382 39.000 -0.050 0.000 1.252 136 F HN 0.378 nan 8.300 nan 0.000 0.550 137 T N 1.069 115.731 114.554 0.179 0.000 2.946 137 T HA 0.233 4.567 4.350 -0.028 0.000 0.311 137 T C 1.291 176.033 174.700 0.070 0.000 1.063 137 T CA 0.310 62.459 62.100 0.082 0.000 1.139 137 T CB 0.615 69.500 68.868 0.028 0.000 0.994 137 T HN 0.800 nan 8.240 nan 0.000 0.547 138 K N 3.340 123.770 120.400 0.051 0.000 2.089 138 K HA -0.177 4.127 4.320 -0.028 0.000 0.210 138 K C 1.994 178.609 176.600 0.026 0.000 1.048 138 K CA 2.459 58.771 56.287 0.042 0.000 0.926 138 K CB -1.191 31.329 32.500 0.032 0.000 0.714 138 K HN 0.848 nan 8.250 nan 0.000 0.448 139 E N 1.121 121.328 120.200 0.012 0.000 2.110 139 E HA -0.151 4.183 4.350 -0.028 0.000 0.193 139 E C 2.000 178.582 176.600 -0.029 0.000 0.988 139 E CA 1.543 57.940 56.400 -0.005 0.000 0.804 139 E CB -0.180 29.514 29.700 -0.010 0.000 0.745 139 E HN 0.627 nan 8.360 nan 0.000 0.458 140 N N -0.263 118.411 118.700 -0.044 0.000 2.084 140 N HA -0.122 4.601 4.740 -0.028 0.000 0.190 140 N C 1.854 177.278 175.510 -0.143 0.000 1.030 140 N CA 1.458 54.442 53.050 -0.110 0.000 0.849 140 N CB -0.474 37.923 38.487 -0.150 0.000 1.012 140 N HN 0.085 nan 8.380 nan 0.000 0.423 141 V N 1.716 121.590 119.914 -0.067 0.000 2.392 141 V HA -0.214 3.889 4.120 -0.028 0.000 0.249 141 V C 2.365 178.435 176.094 -0.039 0.000 1.059 141 V CA 1.504 63.761 62.300 -0.072 0.000 1.051 141 V CB -0.377 31.487 31.823 0.068 0.000 0.658 141 V HN 0.301 nan 8.190 nan 0.000 0.455 142 R N -0.618 119.879 120.500 -0.005 0.000 2.092 142 R HA -0.047 4.276 4.340 -0.028 0.000 0.231 142 R C 2.234 178.546 176.300 0.019 0.000 1.119 142 R CA 1.478 57.594 56.100 0.026 0.000 0.970 142 R CB -0.312 30.003 30.300 0.025 0.000 0.864 142 R HN 0.464 nan 8.270 nan 0.000 0.440 143 I N 0.815 121.369 120.570 -0.026 0.000 2.133 143 I HA -0.284 3.869 4.170 -0.028 0.000 0.238 143 I C 2.301 178.412 176.117 -0.010 0.000 1.074 143 I CA 1.232 62.522 61.300 -0.016 0.000 1.342 143 I CB -0.356 37.608 38.000 -0.059 0.000 1.053 143 I HN 0.129 nan 8.210 nan 0.000 0.404 144 L N 0.441 121.552 121.223 -0.188 0.000 2.137 144 L HA -0.272 4.051 4.340 -0.028 0.000 0.213 144 L C 2.484 179.372 176.870 0.030 0.000 1.085 144 L CA 1.434 56.061 54.840 -0.354 0.000 0.760 144 L CB -0.477 40.832 42.059 -1.250 0.000 0.893 144 L HN 0.286 nan 8.230 nan 0.000 0.434 145 E N -0.843 119.420 120.200 0.104 0.000 2.107 145 E HA -0.170 4.163 4.350 -0.028 0.000 0.191 145 E C 2.356 179.144 176.600 0.314 0.000 0.982 145 E CA 1.129 57.724 56.400 0.325 0.000 0.809 145 E CB 0.033 29.872 29.700 0.232 0.000 0.756 145 E HN 0.221 nan 8.360 nan 0.000 0.459 146 S N -0.814 115.012 115.700 0.210 0.000 2.368 146 S HA -0.171 4.282 4.470 -0.028 0.000 0.224 146 S C 1.664 176.373 174.600 0.182 0.000 1.029 146 S CA 1.322 59.618 58.200 0.161 0.000 0.988 146 S CB -0.491 62.776 63.200 0.112 0.000 0.838 146 S HN 0.564 nan 8.310 nan 0.000 0.462 147 W N 1.342 122.696 121.300 0.090 0.000 2.329 147 W HA -0.196 4.445 4.660 -0.032 0.000 0.324 147 W C 1.884 178.476 176.519 0.122 0.000 1.222 147 W CA 1.904 59.301 57.345 0.086 0.000 1.270 147 W CB -1.131 28.379 29.460 0.084 0.000 1.167 147 W HN 0.360 nan 8.180 nan 0.000 0.467 148 F N 1.532 121.637 119.950 0.258 0.000 2.087 148 F HA -0.301 4.216 4.527 -0.016 0.000 0.299 148 F C 2.343 178.044 175.800 -0.164 0.000 1.100 148 F CA 3.246 61.248 58.000 0.004 0.000 1.226 148 F CB -1.159 38.066 39.000 0.375 0.000 0.983 148 F HN 0.012 nan 8.300 nan 0.000 0.479 149 A N 0.124 122.989 122.820 0.074 0.000 1.892 149 A HA -0.272 4.031 4.320 -0.028 0.000 0.218 149 A C 2.268 179.720 177.584 -0.219 0.000 1.188 149 A CA 2.186 54.203 52.037 -0.034 0.000 0.631 149 A CB -0.807 18.239 19.000 0.075 0.000 0.822 149 A HN 0.504 nan 8.150 nan 0.000 0.447 150 K N -0.390 119.865 120.400 -0.241 0.000 2.147 150 K HA -0.060 4.244 4.320 -0.028 0.000 0.205 150 K C 0.385 176.740 176.600 -0.409 0.000 1.049 150 K CA 1.186 57.310 56.287 -0.272 0.000 0.936 150 K CB -0.136 32.229 32.500 -0.226 0.000 0.722 150 K HN 0.437 nan 8.250 nan 0.000 0.446 151 N N 1.240 119.529 118.700 -0.684 0.000 2.376 151 N HA 0.001 4.724 4.740 -0.028 0.000 0.249 151 N C 1.054 176.139 175.510 -0.709 0.000 1.140 151 N CA 0.070 52.681 53.050 -0.730 0.000 0.870 151 N CB 0.470 38.259 38.487 -1.163 0.000 1.124 151 N HN 0.087 nan 8.380 nan 0.000 0.505 152 I N 1.748 121.948 120.570 -0.617 0.000 2.151 152 I HA -0.284 3.870 4.170 -0.028 0.000 0.243 152 I C 1.996 177.893 176.117 -0.365 0.000 1.080 152 I CA 1.845 62.797 61.300 -0.580 0.000 1.339 152 I CB 0.130 37.932 38.000 -0.330 0.000 1.039 152 I HN 0.035 nan 8.210 nan 0.000 0.409 153 E N 0.218 120.272 120.200 -0.244 0.000 2.150 153 E HA -0.134 4.200 4.350 -0.028 0.000 0.193 153 E C 0.774 177.321 176.600 -0.088 0.000 0.985 153 E CA 0.943 57.263 56.400 -0.134 0.000 0.814 153 E CB -0.403 29.239 29.700 -0.097 0.000 0.752 153 E HN 0.630 nan 8.360 nan 0.000 0.466 154 N N 0.095 118.720 118.700 -0.126 0.000 2.725 154 N HA 0.138 4.862 4.740 -0.028 0.000 0.248 154 N C -2.734 172.735 175.510 -0.069 0.000 1.402 154 N CA -1.283 51.782 53.050 0.024 0.000 0.766 154 N CB 1.265 39.798 38.487 0.076 0.000 1.223 154 N HN -0.226 nan 8.380 nan 0.000 0.515 155 P HA 0.104 nan 4.420 nan 0.000 0.232 155 P C -1.377 175.763 177.300 -0.268 0.000 1.738 155 P CA 0.487 63.354 63.100 -0.388 0.000 0.948 155 P CB -0.696 30.778 31.700 -0.376 0.000 1.943 156 Y N -0.337 120.145 120.300 0.302 0.000 2.391 156 Y HA 0.346 4.880 4.550 -0.025 0.000 0.341 156 Y C 0.531 176.689 175.900 0.429 0.000 0.965 156 Y CA -1.276 57.031 58.100 0.346 0.000 1.067 156 Y CB 1.553 40.119 38.460 0.177 0.000 1.199 156 Y HN -0.151 nan 8.280 nan 0.000 0.450 157 L N 5.422 126.903 121.223 0.431 0.000 2.456 157 L HA 0.136 4.459 4.340 -0.028 0.000 0.277 157 L C 0.345 177.331 176.870 0.193 0.000 1.124 157 L CA -0.190 54.789 54.840 0.231 0.000 0.880 157 L CB -0.262 41.802 42.059 0.009 0.000 1.192 157 L HN 0.679 nan 8.230 nan 0.000 0.463 158 D N 1.168 121.685 120.400 0.195 0.000 2.469 158 D HA 0.103 4.727 4.640 -0.028 0.000 0.278 158 D C 0.775 177.122 176.300 0.080 0.000 1.231 158 D CA -0.493 53.586 54.000 0.131 0.000 1.075 158 D CB 0.553 41.433 40.800 0.133 0.000 1.121 158 D HN 0.305 nan 8.370 nan 0.000 0.571 159 T N -0.805 113.784 114.554 0.058 0.000 2.985 159 T HA -0.033 4.300 4.350 -0.028 0.000 0.266 159 T C 1.687 176.402 174.700 0.025 0.000 1.076 159 T CA 0.697 62.816 62.100 0.031 0.000 1.135 159 T CB 0.055 68.938 68.868 0.025 0.000 0.890 159 T HN 0.314 nan 8.240 nan 0.000 0.480 160 K N 1.019 121.446 120.400 0.045 0.000 1.973 160 K HA -0.013 4.290 4.320 -0.028 0.000 0.210 160 K C 2.637 179.261 176.600 0.040 0.000 1.045 160 K CA 1.329 57.643 56.287 0.044 0.000 0.937 160 K CB -0.902 31.637 32.500 0.064 0.000 0.721 160 K HN 0.344 nan 8.250 nan 0.000 0.438 161 G N 2.619 111.471 108.800 0.086 0.000 2.631 161 G HA2 -0.327 3.616 3.960 -0.028 0.000 0.219 161 G HA3 -0.327 3.616 3.960 -0.028 0.000 0.219 161 G C 1.548 176.374 174.900 -0.123 0.000 1.214 161 G CA 1.282 46.417 45.100 0.059 0.000 0.785 161 G HN 0.286 nan 8.290 nan 0.000 0.596 162 L N 0.095 121.239 121.223 -0.132 0.000 2.021 162 L HA -0.186 4.137 4.340 -0.028 0.000 0.215 162 L C 2.895 179.696 176.870 -0.116 0.000 1.074 162 L CA 2.519 57.265 54.840 -0.158 0.000 0.760 162 L CB -0.402 41.602 42.059 -0.092 0.000 0.889 162 L HN 0.419 nan 8.230 nan 0.000 0.433 163 E N -0.195 119.966 120.200 -0.065 0.000 2.023 163 E HA -0.266 4.067 4.350 -0.028 0.000 0.196 163 E C 1.860 178.425 176.600 -0.058 0.000 1.003 163 E CA 1.914 58.284 56.400 -0.050 0.000 0.809 163 E CB -0.159 29.527 29.700 -0.023 0.000 0.755 163 E HN 0.586 nan 8.360 nan 0.000 0.449 164 N N 0.651 119.324 118.700 -0.045 0.000 2.061 164 N HA -0.185 4.539 4.740 -0.028 0.000 0.193 164 N C 1.871 177.337 175.510 -0.073 0.000 1.030 164 N CA 1.036 54.064 53.050 -0.037 0.000 0.856 164 N CB -0.332 38.157 38.487 0.003 0.000 1.023 164 N HN 0.090 nan 8.380 nan 0.000 0.424 165 L N -0.026 121.120 121.223 -0.129 0.000 2.042 165 L HA -0.142 4.182 4.340 -0.028 0.000 0.210 165 L C 2.238 179.013 176.870 -0.159 0.000 1.076 165 L CA 1.092 55.826 54.840 -0.177 0.000 0.749 165 L CB -0.342 41.538 42.059 -0.299 0.000 0.893 165 L HN 0.267 nan 8.230 nan 0.000 0.432 166 M N -0.131 119.385 119.600 -0.140 0.000 2.159 166 M HA -0.218 4.245 4.480 -0.028 0.000 0.263 166 M C 2.770 179.010 176.300 -0.099 0.000 1.063 166 M CA 2.236 57.462 55.300 -0.123 0.000 1.110 166 M CB -0.393 32.148 32.600 -0.097 0.000 1.374 166 M HN 0.257 nan 8.290 nan 0.000 0.411 167 K N -0.118 120.235 120.400 -0.078 0.000 2.167 167 K HA -0.033 4.271 4.320 -0.028 0.000 0.203 167 K C 1.344 177.908 176.600 -0.060 0.000 1.052 167 K CA 1.374 57.626 56.287 -0.059 0.000 0.956 167 K CB -0.839 31.636 32.500 -0.042 0.000 0.735 167 K HN 0.393 nan 8.250 nan 0.000 0.451 168 N N -0.611 118.047 118.700 -0.069 0.000 2.373 168 N HA 0.005 4.729 4.740 -0.028 0.000 0.181 168 N C 1.038 176.495 175.510 -0.087 0.000 1.082 168 N CA 1.258 54.270 53.050 -0.063 0.000 0.885 168 N CB 0.979 39.436 38.487 -0.049 0.000 0.977 168 N HN 0.463 nan 8.380 nan 0.000 0.462 169 T N -1.093 113.389 114.554 -0.120 0.000 2.964 169 T HA 0.106 4.439 4.350 -0.028 0.000 0.249 169 T C 0.677 175.282 174.700 -0.158 0.000 1.000 169 T CA 0.143 62.148 62.100 -0.158 0.000 0.992 169 T CB 0.451 69.181 68.868 -0.229 0.000 1.087 169 T HN 0.024 nan 8.240 nan 0.000 0.489 170 S N 0.398 116.015 115.700 -0.137 0.000 3.228 170 S HA -0.115 4.339 4.470 -0.028 0.000 0.282 170 S C 0.068 174.576 174.600 -0.153 0.000 1.286 170 S CA 0.179 58.307 58.200 -0.121 0.000 1.066 170 S CB -1.894 61.248 63.200 -0.097 0.000 1.277 170 S HN 0.457 nan 8.310 nan 0.000 0.661 171 L N 1.943 123.039 121.223 -0.210 0.000 2.375 171 L HA 0.519 4.842 4.340 -0.028 0.000 0.268 171 L C 1.096 177.857 176.870 -0.182 0.000 1.058 171 L CA -0.372 54.312 54.840 -0.261 0.000 0.803 171 L CB 1.312 43.103 42.059 -0.447 0.000 1.212 171 L HN 0.421 nan 8.230 nan 0.000 0.451 172 S N 1.818 117.431 115.700 -0.145 0.000 2.593 172 S HA 0.097 4.550 4.470 -0.028 0.000 0.269 172 S C 1.228 175.779 174.600 -0.081 0.000 1.334 172 S CA -0.719 57.428 58.200 -0.089 0.000 1.015 172 S CB 1.111 64.281 63.200 -0.051 0.000 0.912 172 S HN 0.729 nan 8.310 nan 0.000 0.541 173 R N 1.986 122.451 120.500 -0.058 0.000 2.105 173 R HA -0.088 4.235 4.340 -0.028 0.000 0.239 173 R C 1.814 178.102 176.300 -0.021 0.000 1.135 173 R CA 1.732 57.803 56.100 -0.048 0.000 0.967 173 R CB -1.628 28.653 30.300 -0.033 0.000 0.861 173 R HN 0.796 nan 8.270 nan 0.000 0.442 174 I N 1.397 121.965 120.570 -0.003 0.000 2.252 174 I HA -0.222 3.931 4.170 -0.028 0.000 0.245 174 I C 2.675 178.825 176.117 0.055 0.000 1.102 174 I CA 1.380 62.695 61.300 0.026 0.000 1.385 174 I CB -0.270 37.748 38.000 0.030 0.000 1.064 174 I HN 0.237 nan 8.210 nan 0.000 0.414 175 Q N 0.570 120.395 119.800 0.042 0.000 2.096 175 Q HA -0.200 4.124 4.340 -0.028 0.000 0.204 175 Q C 2.296 178.376 176.000 0.133 0.000 0.982 175 Q CA 1.574 57.436 55.803 0.098 0.000 0.850 175 Q CB -0.066 28.642 28.738 -0.049 0.000 0.901 175 Q HN 0.555 nan 8.270 nan 0.000 0.422 176 I N 0.321 120.901 120.570 0.017 0.000 2.353 176 I HA -0.244 3.910 4.170 -0.028 0.000 0.248 176 I C 2.044 178.217 176.117 0.092 0.000 1.119 176 I CA 1.088 62.397 61.300 0.014 0.000 1.417 176 I CB -0.174 37.752 38.000 -0.122 0.000 1.078 176 I HN 0.112 nan 8.210 nan 0.000 0.421 177 K N 0.925 121.363 120.400 0.062 0.000 2.062 177 K HA -0.113 4.190 4.320 -0.028 0.000 0.205 177 K C 1.846 178.512 176.600 0.111 0.000 1.051 177 K CA 1.537 57.867 56.287 0.073 0.000 0.941 177 K CB -0.221 32.310 32.500 0.053 0.000 0.719 177 K HN 0.284 nan 8.250 nan 0.000 0.440 178 N N -0.274 118.501 118.700 0.124 0.000 2.166 178 N HA -0.194 4.529 4.740 -0.028 0.000 0.186 178 N C 1.432 177.017 175.510 0.125 0.000 1.019 178 N CA 1.092 54.208 53.050 0.109 0.000 0.856 178 N CB -0.081 38.475 38.487 0.116 0.000 0.993 178 N HN 0.272 nan 8.380 nan 0.000 0.426 179 W N 1.004 122.342 121.300 0.063 0.000 2.358 179 W HA -0.115 4.524 4.660 -0.035 0.000 0.303 179 W C 1.788 178.316 176.519 0.015 0.000 1.208 179 W CA 0.883 58.268 57.345 0.067 0.000 1.274 179 W CB -0.348 29.218 29.460 0.176 0.000 1.138 179 W HN -0.210 nan 8.180 nan 0.000 0.515 180 V N 0.943 121.013 119.914 0.260 0.000 2.626 180 V HA -0.220 3.883 4.120 -0.028 0.000 0.252 180 V C 2.283 178.361 176.094 -0.027 0.000 1.067 180 V CA 1.816 64.208 62.300 0.153 0.000 1.081 180 V CB -1.365 30.618 31.823 0.267 0.000 0.686 180 V HN 0.320 nan 8.190 nan 0.000 0.468 181 A N -0.375 122.430 122.820 -0.025 0.000 2.067 181 A HA 0.174 4.477 4.320 -0.028 0.000 0.217 181 A C 2.322 179.830 177.584 -0.126 0.000 1.156 181 A CA 1.414 53.430 52.037 -0.035 0.000 0.683 181 A CB -0.337 18.671 19.000 0.012 0.000 0.808 181 A HN 0.508 nan 8.150 nan 0.000 0.455 182 A N -0.072 122.611 122.820 -0.228 0.000 1.898 182 A HA 0.004 4.308 4.320 -0.028 0.000 0.214 182 A C 2.149 179.462 177.584 -0.451 0.000 1.183 182 A CA 1.642 53.487 52.037 -0.321 0.000 0.622 182 A CB -0.353 18.411 19.000 -0.393 0.000 0.824 182 A HN 0.389 nan 8.150 nan 0.000 0.444 183 R N 0.132 120.224 120.500 -0.681 0.000 2.092 183 R HA 0.009 4.333 4.340 -0.028 0.000 0.231 183 R C 2.224 178.210 176.300 -0.523 0.000 1.119 183 R CA 1.634 57.236 56.100 -0.830 0.000 0.970 183 R CB -0.454 29.072 30.300 -1.291 0.000 0.864 183 R HN 0.531 nan 8.270 nan 0.000 0.440 184 R N -0.605 119.731 120.500 -0.273 0.000 2.066 184 R HA 0.017 4.340 4.340 -0.028 0.000 0.232 184 R C 1.978 178.231 176.300 -0.079 0.000 1.131 184 R CA 1.344 57.405 56.100 -0.065 0.000 0.955 184 R CB -0.444 29.851 30.300 -0.010 0.000 0.851 184 R HN 0.247 nan 8.270 nan 0.000 0.432 185 A N 1.009 123.764 122.820 -0.109 0.000 2.259 185 A HA -0.165 4.138 4.320 -0.028 0.000 0.212 185 A C 1.870 179.389 177.584 -0.109 0.000 1.178 185 A CA 1.216 53.201 52.037 -0.086 0.000 0.734 185 A CB -0.226 18.721 19.000 -0.088 0.000 0.774 185 A HN 0.266 nan 8.150 nan 0.000 0.481 186 K N -1.234 119.073 120.400 -0.156 0.000 2.344 186 K HA 0.081 4.384 4.320 -0.028 0.000 0.200 186 K C 1.487 178.023 176.600 -0.106 0.000 1.132 186 K CA 0.198 56.393 56.287 -0.155 0.000 0.935 186 K CB 0.038 32.396 32.500 -0.236 0.000 1.089 186 K HN 0.129 nan 8.250 nan 0.000 0.496 187 E N 1.491 121.632 120.200 -0.099 0.000 2.331 187 E HA -0.200 4.133 4.350 -0.028 0.000 0.199 187 E C 1.472 178.083 176.600 0.018 0.000 1.008 187 E CA 0.977 57.377 56.400 0.001 0.000 0.843 187 E CB 0.234 30.025 29.700 0.150 0.000 0.761 187 E HN 0.329 nan 8.360 nan 0.000 0.507 188 K N -0.513 119.886 120.400 -0.002 0.000 2.284 188 K HA 0.011 4.315 4.320 -0.028 0.000 0.198 188 K C 1.720 178.315 176.600 -0.008 0.000 1.048 188 K CA 0.975 57.265 56.287 0.005 0.000 0.987 188 K CB 0.310 32.814 32.500 0.007 0.000 0.800 188 K HN -0.113 nan 8.250 nan 0.000 0.486 189 T N 0.909 115.447 114.554 -0.026 0.000 2.953 189 T HA 0.181 4.514 4.350 -0.028 0.000 0.247 189 T C 0.495 175.180 174.700 -0.025 0.000 1.029 189 T CA 0.226 62.310 62.100 -0.028 0.000 1.144 189 T CB 0.285 69.128 68.868 -0.042 0.000 0.870 189 T HN 0.017 nan 8.240 nan 0.000 0.446 190 I N 3.598 124.149 120.570 -0.031 0.000 2.268 190 I HA 0.309 4.462 4.170 -0.028 0.000 0.290 190 I C 0.169 176.280 176.117 -0.011 0.000 1.125 190 I CA 0.172 61.457 61.300 -0.025 0.000 1.236 190 I CB -0.526 37.453 38.000 -0.035 0.000 1.469 190 I HN 0.115 nan 8.210 nan 0.000 0.512 191 T N 5.805 120.356 114.554 -0.005 0.000 2.938 191 T HA 0.609 4.942 4.350 -0.028 0.000 0.285 191 T C 0.470 175.172 174.700 0.003 0.000 1.028 191 T CA -0.560 61.542 62.100 0.003 0.000 1.005 191 T CB 2.029 70.901 68.868 0.005 0.000 1.157 191 T HN 0.183 nan 8.240 nan 0.000 0.550 192 I N 2.005 122.579 120.570 0.006 0.000 2.337 192 I HA 0.367 4.520 4.170 -0.028 0.000 0.291 192 I C 0.920 177.039 176.117 0.003 0.000 1.046 192 I CA -0.672 60.631 61.300 0.005 0.000 1.324 192 I CB 0.611 38.615 38.000 0.007 0.000 1.409 192 I HN 0.670 nan 8.210 nan 0.000 0.494 193 A N 8.693 131.514 122.820 0.002 0.000 2.565 193 A HA 0.124 4.427 4.320 -0.028 0.000 0.237 193 A C -1.488 176.096 177.584 0.002 0.000 1.053 193 A CA -0.703 51.335 52.037 0.001 0.000 0.755 193 A CB -0.263 18.737 19.000 0.000 0.000 0.980 193 A HN 0.574 nan 8.150 nan 0.000 0.506 194 P HA -0.233 nan 4.420 nan 0.000 0.215 194 P C 1.284 178.584 177.300 0.001 0.000 1.157 194 P CA 1.678 64.779 63.100 0.001 0.000 0.874 194 P CB 0.036 31.737 31.700 0.001 0.000 0.790 195 E N -0.143 120.058 120.200 0.001 0.000 2.501 195 E HA -0.145 4.189 4.350 -0.028 0.000 0.203 195 E C 1.323 177.924 176.600 0.001 0.000 1.072 195 E CA 1.047 57.447 56.400 0.001 0.000 0.885 195 E CB -0.833 28.867 29.700 0.000 0.000 0.813 195 E HN 0.351 nan 8.360 nan 0.000 0.556 196 L N -0.716 120.508 121.223 0.001 0.000 2.878 196 L HA 0.324 4.647 4.340 -0.028 0.000 0.253 196 L C 2.353 179.225 176.870 0.002 0.000 1.135 196 L CA 0.382 55.223 54.840 0.002 0.000 0.943 196 L CB -0.054 42.006 42.059 0.002 0.000 1.307 196 L HN 0.036 nan 8.230 nan 0.000 0.545 197 A N 1.160 123.982 122.820 0.002 0.000 1.915 197 A HA -0.297 4.007 4.320 -0.028 0.000 0.220 197 A C 1.828 179.413 177.584 0.002 0.000 1.198 197 A CA 2.536 54.575 52.037 0.002 0.000 0.647 197 A CB -0.468 18.533 19.000 0.002 0.000 0.825 197 A HN 0.390 nan 8.150 nan 0.000 0.456 198 D N -0.223 120.178 120.400 0.002 0.000 2.084 198 D HA -0.096 4.527 4.640 -0.028 0.000 0.196 198 D C 2.077 178.378 176.300 0.002 0.000 0.985 198 D CA 1.258 55.258 54.000 0.001 0.000 0.826 198 D CB -0.535 40.266 40.800 0.001 0.000 0.978 198 D HN 0.460 nan 8.370 nan 0.000 0.456 199 L N 0.357 121.581 121.223 0.002 0.000 1.989 199 L HA -0.168 4.156 4.340 -0.028 0.000 0.211 199 L C 2.442 179.313 176.870 0.003 0.000 1.071 199 L CA 0.952 55.794 54.840 0.002 0.000 0.749 199 L CB -0.334 41.726 42.059 0.002 0.000 0.890 199 L HN 0.006 nan 8.230 nan 0.000 0.431 200 L N -0.531 120.694 121.223 0.003 0.000 2.599 200 L HA 0.053 4.376 4.340 -0.028 0.000 0.230 200 L C 1.345 178.218 176.870 0.004 0.000 1.141 200 L CA -0.248 54.594 54.840 0.004 0.000 0.877 200 L CB -0.561 41.501 42.059 0.005 0.000 1.009 200 L HN 0.200 nan 8.230 nan 0.000 0.447 201 S N 0.570 116.271 115.700 0.003 0.000 2.422 201 S HA 0.549 5.003 4.470 -0.028 0.000 0.283 201 S C 0.765 175.366 174.600 0.002 0.000 1.163 201 S CA 0.319 58.520 58.200 0.002 0.000 1.054 201 S CB 0.073 63.274 63.200 0.001 0.000 0.967 201 S HN 0.360 nan 8.310 nan 0.000 0.499 202 G N 0.695 109.496 108.800 0.002 0.000 2.298 202 G HA2 0.519 4.463 3.960 -0.028 0.000 0.309 202 G HA3 0.519 4.463 3.960 -0.028 0.000 0.309 202 G C -0.076 174.826 174.900 0.003 0.000 1.279 202 G CA 0.657 45.758 45.100 0.001 0.000 1.042 202 G HN 1.238 nan 8.290 nan 0.000 0.480 203 E N -0.683 119.519 120.200 0.003 0.000 3.275 203 E HA 0.617 4.951 4.350 -0.028 0.000 0.182 203 E C 0.418 177.021 176.600 0.005 0.000 1.217 203 E CA 1.298 57.700 56.400 0.004 0.000 1.276 203 E CB -1.729 27.973 29.700 0.003 0.000 1.980 203 E HN 0.858 nan 8.360 nan 0.000 0.516 204 P HA 0.439 nan 4.420 nan 0.000 0.237 204 P C 0.332 177.634 177.300 0.004 0.000 1.312 204 P CA 1.578 64.680 63.100 0.004 0.000 0.731 204 P CB -0.677 31.025 31.700 0.003 0.000 0.990 205 L N 0.000 121.225 121.223 0.003 0.000 0.000 205 L HA 0.000 4.323 4.340 -0.028 0.000 0.000 205 L CA 0.000 54.842 54.840 0.003 0.000 0.000 205 L CB 0.000 42.061 42.059 0.003 0.000 0.000 205 L HN 0.000 nan 8.230 nan 0.000 0.000