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 3a01_1_E DATA FIRST_RESID 175 DATA SEQUENCE HPYQNRTPPX XXXXRTSFTR IQVAELEKRF HKQKYLASAE RAALARGLKM DATA SEQUENCE TDAQVKTWFQ NRRTKWRRQT AEE 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 175 H HA 0.000 nan 4.556 nan 0.000 0.000 175 H C 0.000 175.353 175.328 0.041 0.000 0.000 175 H CA 0.000 56.064 56.048 0.026 0.000 0.000 175 H CB 0.000 29.774 29.762 0.021 0.000 0.000 176 P HA 0.047 nan 4.420 nan 0.000 0.276 176 P C 0.013 177.357 177.300 0.073 0.000 1.261 176 P CA -0.665 62.453 63.100 0.030 0.000 0.800 176 P CB 1.385 33.115 31.700 0.050 0.000 1.066 177 Y N 0.328 120.610 120.300 -0.031 0.000 2.395 177 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 177 Y C 2.381 178.286 175.900 0.009 0.000 1.123 177 Y CA 1.484 59.575 58.100 -0.014 0.000 1.227 177 Y CB -0.026 38.421 38.460 -0.022 0.000 1.012 177 Y HN 0.299 nan 8.280 nan 0.000 0.552 178 Q N -0.879 118.941 119.800 0.033 0.000 2.369 178 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 178 Q C 0.828 176.789 176.000 -0.065 0.000 0.963 178 Q CA 1.141 56.922 55.803 -0.036 0.000 0.894 178 Q CB -0.449 28.309 28.738 0.035 0.000 0.965 178 Q HN 0.437 nan 8.270 nan 0.000 0.475 179 N N 0.994 119.674 118.700 -0.034 0.000 2.398 179 N HA 0.070 4.810 4.740 0.000 0.000 0.188 179 N C -0.281 175.209 175.510 -0.034 0.000 1.122 179 N CA 0.150 53.191 53.050 -0.016 0.000 0.866 179 N CB 0.432 38.939 38.487 0.033 0.000 0.970 179 N HN 0.273 nan 8.380 nan 0.000 0.462 180 R N 0.203 120.642 120.500 -0.102 0.000 2.393 180 R HA 0.215 4.555 4.340 0.000 0.000 0.310 180 R C 0.012 176.193 176.300 -0.199 0.000 0.968 180 R CA -0.404 55.626 56.100 -0.117 0.000 0.867 180 R CB 1.424 31.661 30.300 -0.104 0.000 1.124 180 R HN -0.175 nan 8.270 nan 0.000 0.450 181 T N 3.972 118.456 114.554 -0.117 0.000 2.853 181 T HA 0.151 4.501 4.350 0.000 0.000 0.298 181 T C -1.826 172.804 174.700 -0.118 0.000 0.978 181 T CA -1.281 60.755 62.100 -0.108 0.000 1.152 181 T CB 0.301 69.136 68.868 -0.055 0.000 0.914 181 T HN 0.287 nan 8.240 nan 0.000 0.539 182 P HA 0.188 nan 4.420 nan 0.000 0.267 182 P C -1.785 175.511 177.300 -0.007 0.000 1.201 182 P CA -0.852 62.211 63.100 -0.062 0.000 0.775 182 P CB -0.470 31.217 31.700 -0.021 0.000 0.854 190 T N -1.708 112.764 114.554 -0.135 0.000 4.210 190 T HA -0.274 4.076 4.350 0.000 0.000 0.329 190 T C 0.179 174.566 174.700 -0.522 0.000 0.793 190 T CA 1.225 63.183 62.100 -0.237 0.000 1.935 190 T CB -1.525 67.242 68.868 -0.168 0.000 1.918 190 T HN 0.640 nan 8.240 nan 0.000 0.875 191 S N 1.069 116.560 115.700 -0.348 0.000 2.481 191 S HA 0.507 4.977 4.470 0.000 0.000 0.282 191 S C 0.298 174.728 174.600 -0.282 0.000 1.243 191 S CA -0.812 57.173 58.200 -0.358 0.000 1.078 191 S CB -0.562 62.544 63.200 -0.157 0.000 0.916 191 S HN 0.366 nan 8.310 nan 0.000 0.495 192 F N 3.518 123.478 119.950 0.017 0.000 2.506 192 F HA 0.225 4.752 4.527 0.000 0.000 0.351 192 F C 1.751 177.539 175.800 -0.020 0.000 1.136 192 F CA -0.588 57.405 58.000 -0.011 0.000 1.298 192 F CB -0.082 38.894 39.000 -0.040 0.000 1.145 192 F HN 0.589 nan 8.300 nan 0.000 0.593 193 T N -0.791 113.860 114.554 0.162 0.000 2.855 193 T HA 0.099 4.449 4.350 0.000 0.000 0.314 193 T C 1.194 175.925 174.700 0.053 0.000 1.077 193 T CA -0.527 61.617 62.100 0.073 0.000 1.095 193 T CB 0.580 69.475 68.868 0.045 0.000 0.987 193 T HN 0.803 nan 8.240 nan 0.000 0.546 194 R N 0.677 121.193 120.500 0.027 0.000 2.285 194 R HA -0.006 4.334 4.340 0.000 0.000 0.213 194 R C 1.555 177.848 176.300 -0.012 0.000 1.068 194 R CA 0.962 57.070 56.100 0.013 0.000 1.004 194 R CB -0.402 29.904 30.300 0.010 0.000 0.873 194 R HN 0.623 nan 8.270 nan 0.000 0.467 195 I N 1.119 121.679 120.570 -0.017 0.000 2.235 195 I HA -0.107 4.063 4.170 0.000 0.000 0.241 195 I C 2.296 178.367 176.117 -0.078 0.000 1.085 195 I CA 1.178 62.455 61.300 -0.039 0.000 1.378 195 I CB -1.378 36.605 38.000 -0.028 0.000 1.076 195 I HN 0.308 nan 8.210 nan 0.000 0.415 196 Q N 0.385 120.137 119.800 -0.080 0.000 2.096 196 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 196 Q C 2.413 178.247 176.000 -0.277 0.000 0.993 196 Q CA 2.076 57.776 55.803 -0.171 0.000 0.862 196 Q CB -0.228 28.438 28.738 -0.121 0.000 0.915 196 Q HN 0.319 nan 8.270 nan 0.000 0.416 197 V N 0.555 120.365 119.914 -0.172 0.000 2.237 197 V HA -0.299 3.821 4.120 0.000 0.000 0.245 197 V C 2.245 178.227 176.094 -0.187 0.000 1.046 197 V CA 1.848 64.036 62.300 -0.187 0.000 1.007 197 V CB -1.147 30.679 31.823 0.006 0.000 0.638 197 V HN 0.478 nan 8.190 nan 0.000 0.445 198 A N -0.629 122.131 122.820 -0.100 0.000 1.958 198 A HA -0.273 4.047 4.320 0.000 0.000 0.221 198 A C 2.190 179.712 177.584 -0.103 0.000 1.178 198 A CA 2.074 54.066 52.037 -0.074 0.000 0.642 198 A CB -0.453 18.519 19.000 -0.047 0.000 0.816 198 A HN 0.570 nan 8.150 nan 0.000 0.453 199 E N -0.141 119.970 120.200 -0.148 0.000 2.028 199 E HA -0.088 4.262 4.350 0.000 0.000 0.190 199 E C 2.165 178.648 176.600 -0.196 0.000 0.984 199 E CA 0.942 57.256 56.400 -0.143 0.000 0.800 199 E CB -0.565 29.052 29.700 -0.138 0.000 0.758 199 E HN 0.670 nan 8.360 nan 0.000 0.448 200 L N 0.933 121.908 121.223 -0.413 0.000 1.997 200 L HA -0.258 4.082 4.340 0.000 0.000 0.216 200 L C 2.600 179.215 176.870 -0.424 0.000 1.074 200 L CA 1.576 55.998 54.840 -0.695 0.000 0.763 200 L CB -0.508 40.498 42.059 -1.756 0.000 0.890 200 L HN 0.114 nan 8.230 nan 0.000 0.434 201 E N 0.371 120.406 120.200 -0.275 0.000 2.130 201 E HA -0.266 4.084 4.350 0.000 0.000 0.196 201 E C 2.134 178.811 176.600 0.127 0.000 0.998 201 E CA 1.518 57.948 56.400 0.050 0.000 0.806 201 E CB -0.055 29.669 29.700 0.040 0.000 0.738 201 E HN 0.236 nan 8.360 nan 0.000 0.459 202 K N -0.211 120.214 120.400 0.041 0.000 2.031 202 K HA -0.150 4.170 4.320 0.000 0.000 0.205 202 K C 2.284 178.955 176.600 0.118 0.000 1.049 202 K CA 1.203 57.525 56.287 0.058 0.000 0.939 202 K CB -0.098 32.402 32.500 0.002 0.000 0.717 202 K HN -0.072 nan 8.250 nan 0.000 0.438 203 R N 0.366 120.938 120.500 0.120 0.000 2.081 203 R HA -0.138 4.202 4.340 0.000 0.000 0.235 203 R C 2.086 178.547 176.300 0.268 0.000 1.131 203 R CA 1.510 57.717 56.100 0.179 0.000 0.960 203 R CB -0.902 29.524 30.300 0.210 0.000 0.856 203 R HN 0.252 nan 8.270 nan 0.000 0.436 204 F N 0.248 120.304 119.950 0.176 0.000 2.091 204 F HA -0.264 4.263 4.527 0.000 0.000 0.299 204 F C 2.222 178.041 175.800 0.032 0.000 1.103 204 F CA 2.498 60.589 58.000 0.153 0.000 1.228 204 F CB -0.608 38.418 39.000 0.043 0.000 0.984 204 F HN 0.322 nan 8.300 nan 0.000 0.477 205 H N -0.299 118.784 119.070 0.022 0.000 2.457 205 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 205 H C 2.001 177.244 175.328 -0.140 0.000 1.064 205 H CA 1.666 57.647 56.048 -0.111 0.000 1.330 205 H CB -0.007 29.760 29.762 0.008 0.000 1.395 205 H HN 0.269 nan 8.280 nan 0.000 0.541 206 K N -0.621 119.810 120.400 0.051 0.000 2.228 206 K HA -0.010 4.310 4.320 0.000 0.000 0.202 206 K C 0.246 176.789 176.600 -0.095 0.000 1.051 206 K CA 0.640 56.929 56.287 0.003 0.000 0.960 206 K CB 0.510 33.036 32.500 0.044 0.000 0.743 206 K HN 0.259 nan 8.250 nan 0.000 0.458 207 Q N 0.207 119.919 119.800 -0.147 0.000 2.605 207 Q HA 0.078 4.418 4.340 0.000 0.000 0.228 207 Q C -0.437 175.440 176.000 -0.206 0.000 0.805 207 Q CA -0.215 55.510 55.803 -0.131 0.000 0.894 207 Q CB 0.906 29.627 28.738 -0.028 0.000 1.469 207 Q HN -0.093 nan 8.270 nan 0.000 0.445 208 K N 1.767 121.945 120.400 -0.370 0.000 2.362 208 K HA -0.009 4.311 4.320 0.000 0.000 0.200 208 K C -0.157 176.282 176.600 -0.270 0.000 1.046 208 K CA 1.104 57.053 56.287 -0.565 0.000 0.952 208 K CB 0.259 32.355 32.500 -0.673 0.000 0.753 208 K HN 0.397 nan 8.250 nan 0.000 0.466 209 Y N -0.361 119.913 120.300 -0.042 0.000 2.576 209 Y HA 0.457 5.007 4.550 -0.000 0.000 0.346 209 Y C -0.246 175.573 175.900 -0.134 0.000 1.018 209 Y CA -1.148 56.934 58.100 -0.031 0.000 1.050 209 Y CB 1.827 40.286 38.460 -0.001 0.000 1.280 209 Y HN -0.277 nan 8.280 nan 0.000 0.474 210 L N 1.802 123.005 121.223 -0.033 0.000 2.381 210 L HA 0.811 5.151 4.340 0.000 0.000 0.268 210 L C -0.146 176.695 176.870 -0.048 0.000 0.997 210 L CA -1.211 53.554 54.840 -0.125 0.000 0.818 210 L CB 1.919 43.779 42.059 -0.332 0.000 1.310 210 L HN 0.762 nan 8.230 nan 0.000 0.416 211 A N 1.658 124.453 122.820 -0.041 0.000 2.386 211 A HA 0.285 4.605 4.320 0.000 0.000 0.246 211 A C 1.272 178.834 177.584 -0.036 0.000 1.089 211 A CA 0.116 52.136 52.037 -0.027 0.000 0.790 211 A CB 0.441 19.427 19.000 -0.024 0.000 1.042 211 A HN 0.830 nan 8.150 nan 0.000 0.497 212 S N 0.418 116.106 115.700 -0.020 0.000 2.351 212 S HA -0.160 4.310 4.470 0.000 0.000 0.220 212 S C 2.322 176.909 174.600 -0.022 0.000 1.035 212 S CA 1.798 59.988 58.200 -0.017 0.000 1.031 212 S CB -0.597 62.600 63.200 -0.006 0.000 0.928 212 S HN 1.043 nan 8.310 nan 0.000 0.433 213 A N 1.266 124.074 122.820 -0.019 0.000 1.933 213 A HA -0.155 4.165 4.320 0.000 0.000 0.218 213 A C 1.936 179.503 177.584 -0.028 0.000 1.175 213 A CA 1.553 53.579 52.037 -0.019 0.000 0.628 213 A CB -0.583 18.409 19.000 -0.015 0.000 0.814 213 A HN 0.589 nan 8.150 nan 0.000 0.444 214 E N -1.013 119.164 120.200 -0.038 0.000 2.204 214 E HA -0.176 4.174 4.350 0.000 0.000 0.195 214 E C 2.291 178.853 176.600 -0.064 0.000 0.990 214 E CA 0.742 57.113 56.400 -0.049 0.000 0.821 214 E CB -0.103 29.561 29.700 -0.061 0.000 0.750 214 E HN 0.457 nan 8.360 nan 0.000 0.477 215 R N 0.574 121.030 120.500 -0.072 0.000 2.066 215 R HA 0.029 4.369 4.340 0.000 0.000 0.224 215 R C 2.249 178.526 176.300 -0.038 0.000 1.122 215 R CA 1.041 57.092 56.100 -0.081 0.000 0.974 215 R CB -0.227 30.022 30.300 -0.084 0.000 0.871 215 R HN 0.116 nan 8.270 nan 0.000 0.435 216 A N 1.109 123.914 122.820 -0.025 0.000 1.917 216 A HA -0.192 4.128 4.320 0.000 0.000 0.219 216 A C 2.334 179.909 177.584 -0.015 0.000 1.182 216 A CA 2.156 54.186 52.037 -0.013 0.000 0.633 216 A CB -0.751 18.244 19.000 -0.008 0.000 0.819 216 A HN 0.493 nan 8.150 nan 0.000 0.448 217 A N -1.020 121.789 122.820 -0.020 0.000 1.930 217 A HA 0.035 4.355 4.320 0.000 0.000 0.217 217 A C 2.122 179.693 177.584 -0.021 0.000 1.175 217 A CA 1.643 53.669 52.037 -0.018 0.000 0.627 217 A CB -0.487 18.502 19.000 -0.019 0.000 0.815 217 A HN 0.691 nan 8.150 nan 0.000 0.443 218 L N -0.552 120.656 121.223 -0.025 0.000 2.109 218 L HA 0.079 4.419 4.340 0.000 0.000 0.207 218 L C 2.622 179.472 176.870 -0.034 0.000 1.086 218 L CA 1.779 56.604 54.840 -0.025 0.000 0.760 218 L CB -0.662 41.390 42.059 -0.012 0.000 0.910 218 L HN 0.326 nan 8.230 nan 0.000 0.437 219 A N -0.131 122.673 122.820 -0.025 0.000 1.851 219 A HA -0.285 4.035 4.320 0.000 0.000 0.216 219 A C 2.558 180.127 177.584 -0.025 0.000 1.195 219 A CA 2.066 54.088 52.037 -0.025 0.000 0.622 219 A CB -0.760 18.236 19.000 -0.006 0.000 0.831 219 A HN 0.477 nan 8.150 nan 0.000 0.444 220 R N -0.780 119.710 120.500 -0.017 0.000 2.091 220 R HA -0.131 4.209 4.340 0.000 0.000 0.238 220 R C 2.271 178.559 176.300 -0.019 0.000 1.136 220 R CA 1.525 57.618 56.100 -0.013 0.000 0.959 220 R CB -0.726 29.568 30.300 -0.009 0.000 0.856 220 R HN 0.505 nan 8.270 nan 0.000 0.437 221 G N 0.438 109.223 108.800 -0.025 0.000 2.462 221 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 221 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 221 G C 1.215 176.092 174.900 -0.039 0.000 1.121 221 G CA 0.561 45.643 45.100 -0.029 0.000 0.758 221 G HN 0.295 nan 8.290 nan 0.000 0.559 222 L N -0.717 120.474 121.223 -0.052 0.000 2.808 222 L HA 0.225 4.565 4.340 0.000 0.000 0.246 222 L C 0.456 177.298 176.870 -0.046 0.000 1.153 222 L CA -0.260 54.538 54.840 -0.071 0.000 0.956 222 L CB 0.313 42.293 42.059 -0.131 0.000 1.270 222 L HN -0.009 nan 8.230 nan 0.000 0.528 223 K N 0.213 120.598 120.400 -0.024 0.000 3.071 223 K HA -0.173 4.147 4.320 0.000 0.000 0.265 223 K C -0.291 176.316 176.600 0.013 0.000 1.060 223 K CA 1.128 57.415 56.287 -0.001 0.000 0.767 223 K CB -1.863 30.642 32.500 0.008 0.000 1.241 223 K HN 0.402 nan 8.250 nan 0.000 0.486 224 M N 0.121 119.717 119.600 -0.008 0.000 2.578 224 M HA 0.180 4.660 4.480 0.000 0.000 0.321 224 M C 1.023 177.337 176.300 0.023 0.000 1.182 224 M CA -0.683 54.622 55.300 0.010 0.000 0.965 224 M CB 1.913 34.461 32.600 -0.087 0.000 1.694 224 M HN 0.212 nan 8.290 nan 0.000 0.461 225 T N -3.133 111.455 114.554 0.057 0.000 2.813 225 T HA 0.043 4.393 4.350 0.000 0.000 0.297 225 T C 0.771 175.501 174.700 0.050 0.000 1.036 225 T CA -0.499 61.634 62.100 0.054 0.000 1.044 225 T CB 0.815 69.726 68.868 0.071 0.000 0.993 225 T HN 0.780 nan 8.240 nan 0.000 0.535 226 D N 0.835 121.262 120.400 0.045 0.000 2.097 226 D HA -0.162 4.478 4.640 0.000 0.000 0.195 226 D C 2.285 178.627 176.300 0.069 0.000 0.989 226 D CA 1.475 55.502 54.000 0.044 0.000 0.827 226 D CB -0.398 40.422 40.800 0.034 0.000 0.966 226 D HN 0.735 nan 8.370 nan 0.000 0.456 227 A N 0.888 123.755 122.820 0.078 0.000 1.917 227 A HA -0.255 4.065 4.320 0.000 0.000 0.219 227 A C 2.213 179.879 177.584 0.135 0.000 1.182 227 A CA 1.797 53.893 52.037 0.098 0.000 0.633 227 A CB -0.799 18.255 19.000 0.090 0.000 0.819 227 A HN 0.383 nan 8.150 nan 0.000 0.448 228 Q N -0.762 119.126 119.800 0.147 0.000 2.170 228 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 228 Q C 2.084 178.197 176.000 0.188 0.000 0.976 228 Q CA 1.474 57.400 55.803 0.205 0.000 0.858 228 Q CB -0.255 28.627 28.738 0.239 0.000 0.907 228 Q HN 0.545 nan 8.270 nan 0.000 0.433 229 V N 0.833 120.832 119.914 0.141 0.000 2.407 229 V HA -0.217 3.903 4.120 0.000 0.000 0.245 229 V C 2.207 178.510 176.094 0.349 0.000 1.041 229 V CA 1.542 63.973 62.300 0.219 0.000 1.040 229 V CB -0.446 31.454 31.823 0.128 0.000 0.671 229 V HN 0.282 nan 8.190 nan 0.000 0.455 230 K N 0.110 120.637 120.400 0.212 0.000 2.001 230 K HA -0.243 4.077 4.320 0.000 0.000 0.214 230 K C 2.217 178.963 176.600 0.243 0.000 1.050 230 K CA 2.354 58.757 56.287 0.193 0.000 0.934 230 K CB -0.422 32.154 32.500 0.126 0.000 0.718 230 K HN 0.468 nan 8.250 nan 0.000 0.443 231 T N -0.100 114.583 114.554 0.215 0.000 2.746 231 T HA -0.192 4.158 4.350 0.000 0.000 0.267 231 T C 1.166 175.977 174.700 0.185 0.000 1.039 231 T CA 1.557 63.767 62.100 0.183 0.000 1.142 231 T CB -0.415 68.555 68.868 0.169 0.000 0.866 231 T HN 0.509 nan 8.240 nan 0.000 0.444 232 W N 0.779 122.134 121.300 0.093 0.000 2.338 232 W HA -0.146 4.514 4.660 0.000 0.000 0.304 232 W C 1.630 178.105 176.519 -0.073 0.000 1.212 232 W CA 1.056 58.395 57.345 -0.009 0.000 1.264 232 W CB -0.525 28.856 29.460 -0.132 0.000 1.142 232 W HN 0.190 nan 8.180 nan 0.000 0.512 233 F N 0.196 120.268 119.950 0.203 0.000 2.146 233 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 233 F C 2.644 178.387 175.800 -0.096 0.000 1.096 233 F CA 2.006 60.058 58.000 0.086 0.000 1.275 233 F CB -1.132 37.991 39.000 0.205 0.000 1.008 233 F HN -0.117 nan 8.300 nan 0.000 0.480 234 Q N 0.876 120.752 119.800 0.126 0.000 2.030 234 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 234 Q C 1.934 177.893 176.000 -0.069 0.000 0.986 234 Q CA 1.973 57.808 55.803 0.054 0.000 0.843 234 Q CB -0.572 28.212 28.738 0.078 0.000 0.904 234 Q HN 0.217 nan 8.270 nan 0.000 0.420 235 N N -0.087 118.509 118.700 -0.172 0.000 2.104 235 N HA -0.179 4.561 4.740 0.000 0.000 0.190 235 N C 1.700 176.954 175.510 -0.426 0.000 1.024 235 N CA 1.399 54.286 53.050 -0.272 0.000 0.853 235 N CB -0.379 37.923 38.487 -0.309 0.000 1.008 235 N HN 0.134 nan 8.380 nan 0.000 0.424 236 R N 1.631 121.680 120.500 -0.752 0.000 2.081 236 R HA 0.061 4.401 4.340 0.000 0.000 0.235 236 R C 2.093 178.128 176.300 -0.442 0.000 1.131 236 R CA 1.288 56.804 56.100 -0.973 0.000 0.960 236 R CB -0.192 29.006 30.300 -1.837 0.000 0.856 236 R HN 0.207 nan 8.270 nan 0.000 0.436 237 R N -1.020 119.417 120.500 -0.105 0.000 2.075 237 R HA -0.053 4.287 4.340 0.000 0.000 0.232 237 R C 2.115 178.520 176.300 0.175 0.000 1.126 237 R CA 1.888 58.145 56.100 0.261 0.000 0.963 237 R CB -0.419 30.020 30.300 0.232 0.000 0.858 237 R HN 0.290 nan 8.270 nan 0.000 0.435 238 T N 1.257 115.826 114.554 0.024 0.000 2.684 238 T HA -0.219 4.131 4.350 0.000 0.000 0.267 238 T C 1.737 176.423 174.700 -0.024 0.000 1.036 238 T CA 1.645 63.739 62.100 -0.010 0.000 1.148 238 T CB -0.145 68.698 68.868 -0.041 0.000 0.863 238 T HN 0.302 nan 8.240 nan 0.000 0.436 239 K N -0.337 120.029 120.400 -0.057 0.000 2.032 239 K HA -0.201 4.119 4.320 0.000 0.000 0.209 239 K C 2.194 178.825 176.600 0.052 0.000 1.048 239 K CA 1.675 57.934 56.287 -0.048 0.000 0.927 239 K CB -0.354 32.068 32.500 -0.129 0.000 0.712 239 K HN 0.445 nan 8.250 nan 0.000 0.441 240 W N 1.906 123.163 121.300 -0.071 0.000 2.335 240 W HA -0.152 4.508 4.660 0.000 0.000 0.311 240 W C 1.911 178.452 176.519 0.037 0.000 1.213 240 W CA 1.640 59.007 57.345 0.036 0.000 1.274 240 W CB -0.362 29.222 29.460 0.207 0.000 1.148 240 W HN -0.002 nan 8.180 nan 0.000 0.498 241 R N -0.030 120.343 120.500 -0.211 0.000 2.081 241 R HA -0.181 4.159 4.340 0.000 0.000 0.235 241 R C 2.298 178.450 176.300 -0.246 0.000 1.131 241 R CA 2.088 57.941 56.100 -0.413 0.000 0.960 241 R CB -0.458 29.691 30.300 -0.253 0.000 0.856 241 R HN 0.304 nan 8.270 nan 0.000 0.436 242 R N 0.230 120.652 120.500 -0.129 0.000 2.276 242 R HA -0.024 4.316 4.340 0.000 0.000 0.203 242 R C 1.666 177.923 176.300 -0.072 0.000 1.017 242 R CA 1.014 57.060 56.100 -0.090 0.000 1.010 242 R CB -0.121 30.142 30.300 -0.061 0.000 0.900 242 R HN 0.232 nan 8.270 nan 0.000 0.469 243 Q N 0.232 119.995 119.800 -0.061 0.000 2.089 243 Q HA 0.002 4.342 4.340 0.000 0.000 0.195 243 Q C 1.623 177.596 176.000 -0.044 0.000 0.963 243 Q CA 1.717 57.507 55.803 -0.022 0.000 0.834 243 Q CB 0.141 28.904 28.738 0.041 0.000 0.906 243 Q HN 0.357 nan 8.270 nan 0.000 0.452 244 T N 1.128 115.613 114.554 -0.115 0.000 2.569 244 T HA -0.188 4.162 4.350 0.000 0.000 0.263 244 T C 1.817 176.447 174.700 -0.117 0.000 1.074 244 T CA 1.583 63.598 62.100 -0.141 0.000 1.176 244 T CB -0.382 68.273 68.868 -0.355 0.000 0.863 244 T HN 0.388 nan 8.240 nan 0.000 0.410 245 A N 1.180 123.908 122.820 -0.154 0.000 2.125 245 A HA -0.111 4.209 4.320 0.000 0.000 0.219 245 A C 2.077 179.618 177.584 -0.070 0.000 1.156 245 A CA 1.910 53.880 52.037 -0.112 0.000 0.671 245 A CB -0.494 18.432 19.000 -0.123 0.000 0.794 245 A HN 0.804 nan 8.150 nan 0.000 0.459 246 E N -0.334 119.830 120.200 -0.060 0.000 2.290 246 E HA 0.061 4.411 4.350 0.000 0.000 0.197 246 E C 0.655 177.240 176.600 -0.025 0.000 0.948 246 E CA -0.029 56.348 56.400 -0.039 0.000 0.895 246 E CB -0.363 29.316 29.700 -0.035 0.000 0.865 246 E HN 0.568 nan 8.360 nan 0.000 0.486 247 E N 0.000 120.188 120.200 -0.021 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 247 E CB 0.000 29.701 29.700 0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440