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 1gmd_1_G DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.699 174.700 -0.002 0.000 1.109 151 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 151 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 152 P HA 0.502 nan 4.420 nan 0.000 0.278 152 P C 0.026 177.323 177.300 -0.005 0.000 1.238 152 P CA -0.331 62.766 63.100 -0.004 0.000 0.794 152 P CB 1.115 32.813 31.700 -0.004 0.000 0.955 153 D N 1.024 121.421 120.400 -0.005 0.000 2.117 153 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 153 D C 0.391 176.686 176.300 -0.007 0.000 0.982 153 D CA 1.300 55.297 54.000 -0.005 0.000 0.828 153 D CB 0.164 40.961 40.800 -0.005 0.000 0.967 153 D HN 0.441 nan 8.370 nan 0.000 0.464 154 R N 0.503 120.998 120.500 -0.008 0.000 2.368 154 R HA 0.421 4.761 4.340 -0.000 0.000 0.302 154 R C -0.366 175.926 176.300 -0.014 0.000 1.002 154 R CA -0.953 55.141 56.100 -0.011 0.000 0.929 154 R CB 0.544 30.838 30.300 -0.010 0.000 1.073 154 R HN -0.137 nan 8.270 nan 0.000 0.464 155 L N 2.539 123.752 121.223 -0.018 0.000 2.640 155 L HA -0.080 4.260 4.340 -0.000 0.000 0.280 155 L C -0.313 176.542 176.870 -0.025 0.000 1.229 155 L CA 1.204 56.031 54.840 -0.023 0.000 0.919 155 L CB 0.061 42.102 42.059 -0.031 0.000 1.168 155 L HN 0.504 nan 8.230 nan 0.000 0.496 156 Q N 4.726 124.512 119.800 -0.023 0.000 2.204 156 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 156 Q C -0.812 175.169 176.000 -0.031 0.000 0.981 156 Q CA -0.531 55.259 55.803 -0.022 0.000 0.897 156 Q CB 1.897 30.627 28.738 -0.013 0.000 1.273 156 Q HN 0.760 nan 8.270 nan 0.000 0.464 157 Q N -1.206 118.575 119.800 -0.031 0.000 2.462 157 Q HA 0.875 5.215 4.340 -0.000 0.000 0.285 157 Q C -1.867 174.118 176.000 -0.026 0.000 1.035 157 Q CA -1.170 54.607 55.803 -0.043 0.000 0.799 157 Q CB 2.194 30.892 28.738 -0.067 0.000 1.452 157 Q HN 0.561 nan 8.270 nan 0.000 0.404 158 A N 0.968 123.773 122.820 -0.024 0.000 2.555 158 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 158 A C -0.945 176.635 177.584 -0.006 0.000 1.060 158 A CA -0.303 51.729 52.037 -0.008 0.000 0.710 158 A CB 1.677 20.680 19.000 0.004 0.000 1.282 158 A HN 0.967 nan 8.150 nan 0.000 0.399 159 S N 2.054 117.757 115.700 0.005 0.000 2.585 159 S HA 0.868 5.338 4.470 -0.000 0.000 0.277 159 S C -0.074 174.532 174.600 0.011 0.000 1.241 159 S CA -0.295 57.915 58.200 0.017 0.000 1.041 159 S CB 0.811 64.035 63.200 0.039 0.000 0.987 159 S HN 1.921 nan 8.310 nan 0.000 0.512 160 L N -1.148 120.076 121.223 0.002 0.000 2.540 160 L HA 0.794 5.134 4.340 -0.000 0.000 0.256 160 L C -3.058 173.801 176.870 -0.018 0.000 1.001 160 L CA -2.038 52.799 54.840 -0.006 0.000 0.843 160 L CB 1.528 43.583 42.059 -0.006 0.000 1.436 160 L HN 0.493 nan 8.230 nan 0.000 0.410 161 P HA 0.471 nan 4.420 nan 0.000 0.284 161 P C -0.977 176.304 177.300 -0.032 0.000 1.258 161 P CA -0.558 62.533 63.100 -0.016 0.000 0.824 161 P CB 2.059 33.758 31.700 -0.001 0.000 1.038 162 L N 1.578 122.781 121.223 -0.034 0.000 2.418 162 L HA 0.333 4.673 4.340 -0.000 0.000 0.265 162 L C 0.341 177.208 176.870 -0.005 0.000 1.143 162 L CA -0.709 54.108 54.840 -0.039 0.000 0.809 162 L CB 0.403 42.437 42.059 -0.041 0.000 1.124 162 L HN 0.277 nan 8.230 nan 0.000 0.456 163 L N 0.740 121.969 121.223 0.009 0.000 2.301 163 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 163 L C 0.111 177.007 176.870 0.044 0.000 1.016 163 L CA -0.191 54.674 54.840 0.041 0.000 0.821 163 L CB 2.141 44.241 42.059 0.069 0.000 1.346 163 L HN 0.657 nan 8.230 nan 0.000 0.429 164 S N -0.987 114.747 115.700 0.057 0.000 2.632 164 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 164 S C 0.595 175.239 174.600 0.075 0.000 1.260 164 S CA -0.509 57.722 58.200 0.053 0.000 1.010 164 S CB 0.655 63.883 63.200 0.046 0.000 0.965 164 S HN 0.642 nan 8.310 nan 0.000 0.534 165 N N 0.610 119.352 118.700 0.069 0.000 2.166 165 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 165 N C 1.381 176.951 175.510 0.100 0.000 1.019 165 N CA 1.476 54.579 53.050 0.088 0.000 0.856 165 N CB -0.344 38.188 38.487 0.074 0.000 0.993 165 N HN 0.660 nan 8.380 nan 0.000 0.426 166 T N 0.943 115.542 114.554 0.076 0.000 2.652 166 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 166 T C 1.673 176.416 174.700 0.071 0.000 1.039 166 T CA 1.400 63.538 62.100 0.064 0.000 1.153 166 T CB -0.469 68.425 68.868 0.044 0.000 0.863 166 T HN 0.293 nan 8.240 nan 0.000 0.428 167 N N 0.228 118.975 118.700 0.079 0.000 2.120 167 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 167 N C 2.025 177.639 175.510 0.175 0.000 1.024 167 N CA 1.241 54.345 53.050 0.090 0.000 0.852 167 N CB -0.855 37.695 38.487 0.105 0.000 1.003 167 N HN 0.403 nan 8.380 nan 0.000 0.424 168 c N 0.268 119.004 118.600 0.228 0.000 2.422 168 c HA 0.072 4.642 4.570 -0.000 0.000 0.279 168 c C 2.359 176.654 174.090 0.343 0.000 1.305 168 c CA 0.629 57.171 56.329 0.355 0.000 1.757 168 c CB -1.073 41.595 42.510 0.262 0.000 1.962 168 c HN 0.354 nan 8.230 nan 0.000 0.499 169 K N 1.024 121.549 120.400 0.209 0.000 2.211 169 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 169 K C 1.865 178.522 176.600 0.095 0.000 1.047 169 K CA 1.394 57.783 56.287 0.171 0.000 0.935 169 K CB -0.139 32.428 32.500 0.111 0.000 0.728 169 K HN 0.449 nan 8.250 nan 0.000 0.452 170 K N -1.168 119.229 120.400 -0.005 0.000 2.209 170 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 170 K C 1.570 177.999 176.600 -0.286 0.000 1.048 170 K CA 1.341 57.517 56.287 -0.183 0.000 0.940 170 K CB -0.128 32.178 32.500 -0.322 0.000 0.729 170 K HN 0.239 nan 8.250 nan 0.000 0.451 171 Y N -2.494 117.732 120.300 -0.123 0.000 2.266 171 Y HA 0.003 4.553 4.550 -0.000 0.000 0.294 171 Y C 1.350 176.993 175.900 -0.427 0.000 1.127 171 Y CA 0.607 58.483 58.100 -0.374 0.000 1.140 171 Y CB -0.105 37.993 38.460 -0.603 0.000 1.071 171 Y HN 0.050 nan 8.280 nan 0.000 0.525 172 W N 0.077 121.539 121.300 0.271 0.000 3.220 172 W HA 0.401 5.061 4.660 0.000 0.000 0.328 172 W C 1.570 178.198 176.519 0.183 0.000 1.205 172 W CA 0.437 57.926 57.345 0.240 0.000 1.773 172 W CB -0.035 29.599 29.460 0.290 0.000 1.086 172 W HN 0.254 nan 8.180 nan 0.000 0.622 173 G N 1.679 110.652 108.800 0.289 0.000 2.622 173 G HA2 -0.520 3.440 3.960 -0.000 0.000 0.307 173 G HA3 -0.520 3.440 3.960 -0.000 0.000 0.307 173 G C 1.119 176.140 174.900 0.201 0.000 1.226 173 G CA 2.023 47.239 45.100 0.194 0.000 0.997 173 G HN 0.319 nan 8.290 nan 0.000 0.551 174 T N -0.924 113.727 114.554 0.161 0.000 3.113 174 T HA 0.224 4.574 4.350 -0.000 0.000 0.256 174 T C 1.889 176.673 174.700 0.140 0.000 1.131 174 T CA 1.582 63.759 62.100 0.128 0.000 1.074 174 T CB -0.054 68.862 68.868 0.080 0.000 0.944 174 T HN 0.675 nan 8.240 nan 0.000 0.516 175 K N 0.756 121.274 120.400 0.197 0.000 2.283 175 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 175 K C 0.418 177.182 176.600 0.272 0.000 1.048 175 K CA 0.389 56.776 56.287 0.167 0.000 0.948 175 K CB -0.059 32.519 32.500 0.130 0.000 0.742 175 K HN 0.395 nan 8.250 nan 0.000 0.458 176 I N 3.208 123.959 120.570 0.302 0.000 2.436 176 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 176 I C 0.281 176.494 176.117 0.160 0.000 1.083 176 I CA 0.130 61.578 61.300 0.248 0.000 1.372 176 I CB 0.164 38.299 38.000 0.225 0.000 1.408 176 I HN 0.002 nan 8.210 nan 0.000 0.516 177 K N 4.986 125.469 120.400 0.138 0.000 2.168 177 K HA 0.299 4.619 4.320 -0.000 0.000 0.239 177 K C 0.560 177.204 176.600 0.073 0.000 0.999 177 K CA -0.780 55.561 56.287 0.090 0.000 0.900 177 K CB 1.162 33.706 32.500 0.073 0.000 1.111 177 K HN 0.310 nan 8.250 nan 0.000 0.452 178 D N 0.723 121.156 120.400 0.054 0.000 2.309 178 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 178 D C 0.953 177.279 176.300 0.043 0.000 0.968 178 D CA 0.882 54.909 54.000 0.046 0.000 0.882 178 D CB 0.097 40.918 40.800 0.036 0.000 0.918 178 D HN 0.554 nan 8.370 nan 0.000 0.503 179 A N -0.222 122.624 122.820 0.042 0.000 2.337 179 A HA 0.230 4.550 4.320 -0.000 0.000 0.227 179 A C 0.769 178.382 177.584 0.049 0.000 1.259 179 A CA -0.073 51.987 52.037 0.038 0.000 0.870 179 A CB -0.155 18.857 19.000 0.021 0.000 0.927 179 A HN 0.069 nan 8.150 nan 0.000 0.497 180 M N -0.499 119.135 119.600 0.056 0.000 2.598 180 M HA 0.612 5.092 4.480 -0.000 0.000 0.317 180 M C -0.904 175.417 176.300 0.036 0.000 1.179 180 M CA -0.376 54.953 55.300 0.047 0.000 0.936 180 M CB 2.448 35.084 32.600 0.060 0.000 1.713 180 M HN 0.196 nan 8.290 nan 0.000 0.460 181 I N 1.020 121.609 120.570 0.032 0.000 2.571 181 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 181 I C -1.207 174.945 176.117 0.057 0.000 1.115 181 I CA -0.497 60.824 61.300 0.034 0.000 1.045 181 I CB 1.213 39.225 38.000 0.019 0.000 1.238 181 I HN 0.761 nan 8.210 nan 0.000 0.424 182 c N 5.675 124.298 118.600 0.039 0.000 2.422 182 c HA 0.980 5.550 4.570 -0.000 0.000 0.364 182 c C 0.380 174.488 174.090 0.029 0.000 1.251 182 c CA -0.130 56.235 56.329 0.060 0.000 2.441 182 c CB 0.757 43.301 42.510 0.057 0.000 2.393 182 c HN 0.866 nan 8.230 nan 0.000 0.606 183 A N 0.626 123.486 122.820 0.067 0.000 2.590 183 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 183 A C -0.219 177.396 177.584 0.051 0.000 1.050 183 A CA 0.463 52.494 52.037 -0.011 0.000 0.697 183 A CB 0.461 19.322 19.000 -0.232 0.000 1.277 183 A HN 2.574 nan 8.150 nan 0.000 0.411 184 G N 0.218 109.021 108.800 0.004 0.000 2.460 184 G HA2 0.531 4.491 3.960 -0.000 0.000 0.207 184 G HA3 0.531 4.491 3.960 -0.000 0.000 0.207 184 G C 0.820 175.700 174.900 -0.033 0.000 1.170 184 G CA 1.613 46.717 45.100 0.006 0.000 1.151 184 G HN 2.707 nan 8.290 nan 0.000 0.575 185 A N -1.853 120.930 122.820 -0.061 0.000 2.826 185 A HA 0.086 4.406 4.320 -0.000 0.000 0.274 185 A C 1.574 179.142 177.584 -0.026 0.000 1.443 185 A CA 2.653 54.632 52.037 -0.096 0.000 0.833 185 A CB -2.180 16.693 19.000 -0.211 0.000 1.023 185 A HN 2.604 nan 8.150 nan 0.000 0.600 186 S N -1.954 113.740 115.700 -0.010 0.000 2.602 186 S HA 0.496 4.966 4.470 -0.000 0.000 0.240 186 S C 1.637 176.242 174.600 0.007 0.000 0.992 186 S CA 0.918 59.121 58.200 0.004 0.000 0.971 186 S CB 0.239 63.442 63.200 0.006 0.000 0.855 186 S HN 2.434 nan 8.310 nan 0.000 0.481 187 G N -0.006 108.798 108.800 0.006 0.000 2.132 187 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.234 187 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.234 187 G C -0.193 174.712 174.900 0.010 0.000 0.989 187 G CA 0.058 45.163 45.100 0.009 0.000 0.676 187 G HN 0.989 nan 8.290 nan 0.000 0.522 188 V N -0.862 119.058 119.914 0.010 0.000 3.120 188 V HA 0.892 5.012 4.120 -0.000 0.000 0.303 188 V C -0.754 175.352 176.094 0.019 0.000 1.238 188 V CA 0.235 62.544 62.300 0.014 0.000 1.008 188 V CB 2.334 34.166 31.823 0.015 0.000 1.064 188 V HN 1.366 nan 8.190 nan 0.000 0.434 189 S N 2.430 118.144 115.700 0.024 0.000 2.548 189 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 189 S C -0.663 173.951 174.600 0.024 0.000 1.150 189 S CA -0.318 57.899 58.200 0.028 0.000 0.907 189 S CB 1.861 65.073 63.200 0.021 0.000 1.108 189 S HN 0.885 nan 8.310 nan 0.000 0.459 190 S N 2.136 117.851 115.700 0.025 0.000 2.589 190 S HA 0.580 5.050 4.470 -0.000 0.000 0.265 190 S C 0.037 174.621 174.600 -0.027 0.000 1.342 190 S CA -0.234 57.964 58.200 -0.003 0.000 1.005 190 S CB 0.847 64.018 63.200 -0.048 0.000 0.909 190 S HN 0.883 nan 8.310 nan 0.000 0.555 191 c N 1.331 119.915 118.600 -0.026 0.000 3.335 191 c HA 0.580 5.150 4.570 -0.000 0.000 0.356 191 c C -1.060 173.019 174.090 -0.019 0.000 1.570 191 c CA -0.958 55.361 56.329 -0.016 0.000 1.271 191 c CB 0.693 43.202 42.510 -0.001 0.000 1.873 191 c HN 0.858 nan 8.230 nan 0.000 0.439 192 M N 2.307 121.902 119.600 -0.008 0.000 2.284 192 M HA 0.379 4.859 4.480 -0.000 0.000 0.351 192 M C 1.248 177.543 176.300 -0.008 0.000 1.443 192 M CA 2.116 57.411 55.300 -0.008 0.000 1.031 192 M CB -0.210 32.389 32.600 -0.001 0.000 1.893 192 M HN 1.119 nan 8.290 nan 0.000 0.456 193 G N 1.363 110.157 108.800 -0.011 0.000 2.307 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.210 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.210 193 G C 0.822 175.716 174.900 -0.010 0.000 1.005 193 G CA 0.071 45.166 45.100 -0.008 0.000 0.634 193 G HN 0.624 nan 8.290 nan 0.000 0.496 194 D N 1.271 121.662 120.400 -0.015 0.000 2.194 194 D HA 0.124 4.764 4.640 -0.000 0.000 0.204 194 D C 1.505 177.794 176.300 -0.019 0.000 0.964 194 D CA 1.008 54.999 54.000 -0.015 0.000 0.846 194 D CB -0.211 40.578 40.800 -0.017 0.000 0.962 194 D HN 0.369 nan 8.370 nan 0.000 0.490 195 S N -0.528 115.153 115.700 -0.031 0.000 2.817 195 S HA 0.157 4.627 4.470 -0.000 0.000 0.333 195 S C 1.548 176.143 174.600 -0.009 0.000 1.227 195 S CA 0.991 59.172 58.200 -0.032 0.000 1.027 195 S CB 0.447 63.633 63.200 -0.023 0.000 0.732 195 S HN 0.529 nan 8.310 nan 0.000 0.499 196 G N 2.366 111.165 108.800 -0.000 0.000 2.241 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 196 G C 0.494 175.413 174.900 0.031 0.000 0.998 196 G CA 0.174 45.285 45.100 0.020 0.000 0.621 196 G HN 1.167 nan 8.290 nan 0.000 0.519 197 G N 0.836 109.653 108.800 0.028 0.000 2.631 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.271 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.271 197 G C -1.966 172.972 174.900 0.062 0.000 1.302 197 G CA 0.045 45.166 45.100 0.035 0.000 1.002 197 G HN 0.467 nan 8.290 nan 0.000 0.519 198 P HA 0.447 nan 4.420 nan 0.000 0.289 198 P C -1.404 175.926 177.300 0.049 0.000 1.293 198 P CA -0.771 62.360 63.100 0.051 0.000 0.897 198 P CB 2.261 33.969 31.700 0.013 0.000 1.166 199 L N 3.426 124.665 121.223 0.026 0.000 2.377 199 L HA 0.448 4.788 4.340 -0.000 0.000 0.270 199 L C -0.850 176.007 176.870 -0.022 0.000 0.991 199 L CA -0.850 53.944 54.840 -0.077 0.000 0.851 199 L CB 1.051 42.908 42.059 -0.338 0.000 1.218 199 L HN 0.226 nan 8.230 nan 0.000 0.420 200 V N 1.505 121.438 119.914 0.032 0.000 2.815 200 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 200 V C -0.327 175.962 176.094 0.325 0.000 1.064 200 V CA -0.626 61.782 62.300 0.179 0.000 0.952 200 V CB 1.407 33.379 31.823 0.247 0.000 1.020 200 V HN 0.817 nan 8.190 nan 0.000 0.439 201 C N 2.808 122.281 119.300 0.289 0.000 2.634 201 C HA 0.618 5.078 4.460 -0.000 0.000 0.313 201 C C -0.106 174.845 174.990 -0.066 0.000 1.198 201 C CA -0.863 58.245 59.018 0.150 0.000 1.605 201 C CB 1.585 29.343 27.740 0.031 0.000 2.196 201 C HN 1.067 nan 8.230 nan 0.000 0.486 202 K N 2.173 122.314 120.400 -0.433 0.000 2.258 202 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 202 K C -0.682 175.717 176.600 -0.335 0.000 1.051 202 K CA 0.042 55.917 56.287 -0.687 0.000 0.923 202 K CB 0.381 32.253 32.500 -1.048 0.000 1.046 202 K HN 0.660 nan 8.250 nan 0.000 0.474 203 K N 3.716 123.966 120.400 -0.251 0.000 2.545 203 K HA 0.174 4.494 4.320 -0.000 0.000 0.252 203 K C -0.943 175.575 176.600 -0.136 0.000 0.948 203 K CA -0.559 55.638 56.287 -0.150 0.000 0.827 203 K CB 1.064 33.510 32.500 -0.090 0.000 1.128 203 K HN 0.760 nan 8.250 nan 0.000 0.429 204 N N 2.102 120.729 118.700 -0.121 0.000 2.754 204 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 204 N C 0.574 176.018 175.510 -0.111 0.000 1.093 204 N CA 1.299 54.292 53.050 -0.096 0.000 0.699 204 N CB -1.188 37.260 38.487 -0.066 0.000 1.016 204 N HN 1.114 nan 8.380 nan 0.000 0.552 205 G N -1.748 106.953 108.800 -0.164 0.000 2.268 205 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.240 205 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.240 205 G C 0.151 174.920 174.900 -0.219 0.000 1.010 205 G CA 0.731 45.728 45.100 -0.171 0.000 0.618 205 G HN 1.262 nan 8.290 nan 0.000 0.516 206 A N -0.406 122.297 122.820 -0.196 0.000 2.312 206 A HA 0.652 4.972 4.320 -0.000 0.000 0.328 206 A C -0.327 177.118 177.584 -0.232 0.000 1.158 206 A CA -0.497 51.450 52.037 -0.151 0.000 0.821 206 A CB 0.579 19.555 19.000 -0.041 0.000 1.170 206 A HN 0.596 nan 8.150 nan 0.000 0.490 207 W N 1.410 122.706 121.300 -0.008 0.000 2.304 207 W HA 0.426 5.086 4.660 -0.000 0.000 0.313 207 W C 0.042 176.556 176.519 -0.009 0.000 1.323 207 W CA 0.548 57.888 57.345 -0.010 0.000 1.223 207 W CB 1.255 30.709 29.460 -0.009 0.000 1.237 207 W HN 0.577 nan 8.180 nan 0.000 0.535 208 T N 4.900 119.571 114.554 0.194 0.000 2.807 208 T HA 0.302 4.652 4.350 -0.000 0.000 0.279 208 T C -0.460 174.314 174.700 0.123 0.000 0.993 208 T CA -0.829 61.340 62.100 0.116 0.000 0.970 208 T CB 1.060 69.955 68.868 0.045 0.000 0.950 208 T HN 0.260 nan 8.240 nan 0.000 0.441 209 L N 4.609 125.889 121.223 0.094 0.000 2.456 209 L HA 0.166 4.506 4.340 -0.000 0.000 0.277 209 L C 0.566 177.470 176.870 0.057 0.000 1.124 209 L CA 0.056 54.942 54.840 0.075 0.000 0.880 209 L CB 0.297 42.396 42.059 0.067 0.000 1.192 209 L HN 0.585 nan 8.230 nan 0.000 0.463 210 V N 4.341 124.279 119.914 0.040 0.000 3.085 210 V HA 0.303 4.423 4.120 -0.000 0.000 0.245 210 V C 0.929 177.029 176.094 0.011 0.000 1.114 210 V CA 0.718 63.027 62.300 0.016 0.000 1.108 210 V CB 0.657 32.474 31.823 -0.010 0.000 0.798 210 V HN 0.840 nan 8.190 nan 0.000 0.471 211 G N -0.428 108.376 108.800 0.007 0.000 2.690 211 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 211 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 211 G C -1.616 173.370 174.900 0.143 0.000 1.399 211 G CA -0.556 44.580 45.100 0.060 0.000 0.890 211 G HN 0.052 nan 8.290 nan 0.000 0.485 212 I N 1.312 121.994 120.570 0.186 0.000 2.362 212 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 212 I C 0.283 176.487 176.117 0.144 0.000 0.994 212 I CA -0.967 60.425 61.300 0.153 0.000 1.158 212 I CB 2.053 40.108 38.000 0.093 0.000 1.315 212 I HN 0.140 nan 8.210 nan 0.000 0.451 213 V N 5.587 125.571 119.914 0.116 0.000 2.583 213 V HA -0.101 4.019 4.120 -0.000 0.000 0.302 213 V C 0.870 176.862 176.094 -0.170 0.000 1.033 213 V CA 0.874 63.083 62.300 -0.151 0.000 1.194 213 V CB 0.462 32.235 31.823 -0.084 0.000 0.879 213 V HN 0.984 nan 8.190 nan 0.000 0.482 214 S N 4.927 120.442 115.700 -0.308 0.000 3.393 214 S HA 0.394 4.864 4.470 -0.000 0.000 0.209 214 S C -0.008 174.573 174.600 -0.031 0.000 0.897 214 S CA 0.065 58.192 58.200 -0.121 0.000 0.825 214 S CB 0.557 63.725 63.200 -0.053 0.000 0.898 214 S HN 0.889 nan 8.310 nan 0.000 0.615 215 W N -0.061 121.051 121.300 -0.313 0.000 3.018 215 W HA 0.654 5.314 4.660 0.000 0.000 0.382 215 W C -0.097 176.200 176.519 -0.369 0.000 1.161 215 W CA -0.377 56.786 57.345 -0.303 0.000 1.144 215 W CB 0.252 29.536 29.460 -0.293 0.000 1.499 215 W HN 0.681 nan 8.180 nan 0.000 0.596 216 G N 0.244 109.047 108.800 0.004 0.000 2.404 216 G HA2 0.247 4.207 3.960 -0.000 0.000 0.253 216 G HA3 0.247 4.207 3.960 -0.000 0.000 0.253 216 G C -1.228 173.764 174.900 0.154 0.000 1.253 216 G CA -0.285 44.696 45.100 -0.199 0.000 0.917 216 G HN 0.738 nan 8.290 nan 0.000 0.480 217 S N -0.122 115.806 115.700 0.380 0.000 2.552 217 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 217 S C 1.970 176.699 174.600 0.214 0.000 1.304 217 S CA 0.906 59.353 58.200 0.410 0.000 1.063 217 S CB 0.640 64.008 63.200 0.280 0.000 0.848 217 S HN 1.841 nan 8.310 nan 0.000 0.499 218 S N 2.725 118.542 115.700 0.195 0.000 2.474 218 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 218 S C 1.381 176.029 174.600 0.079 0.000 0.997 218 S CA 1.134 59.402 58.200 0.113 0.000 0.949 218 S CB -0.646 62.613 63.200 0.098 0.000 0.766 218 S HN 0.941 nan 8.310 nan 0.000 0.517 219 T N -2.632 111.973 114.554 0.084 0.000 3.129 219 T HA 0.284 4.634 4.350 -0.000 0.000 0.267 219 T C 0.588 175.320 174.700 0.052 0.000 1.018 219 T CA 0.145 62.279 62.100 0.057 0.000 0.903 219 T CB -1.351 67.547 68.868 0.050 0.000 1.067 219 T HN 0.527 nan 8.240 nan 0.000 0.549 220 c N 2.943 121.581 118.600 0.064 0.000 4.028 220 c HA -0.139 4.431 4.570 -0.000 0.000 0.300 220 c C 1.025 175.141 174.090 0.043 0.000 1.399 220 c CA 0.188 56.547 56.329 0.049 0.000 2.051 220 c CB -3.605 38.922 42.510 0.028 0.000 1.318 220 c HN 0.949 nan 8.230 nan 0.000 0.696 221 S N -0.154 115.578 115.700 0.054 0.000 2.549 221 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 221 S C 1.121 175.734 174.600 0.022 0.000 1.320 221 S CA 0.324 58.545 58.200 0.035 0.000 1.058 221 S CB 1.176 64.396 63.200 0.033 0.000 0.882 221 S HN 1.035 nan 8.310 nan 0.000 0.498 222 T N -1.411 113.151 114.554 0.014 0.000 3.160 222 T HA 0.019 4.369 4.350 -0.000 0.000 0.257 222 T C 1.260 175.957 174.700 -0.006 0.000 1.147 222 T CA 0.447 62.550 62.100 0.006 0.000 1.064 222 T CB -0.603 68.270 68.868 0.009 0.000 0.949 222 T HN 0.796 nan 8.240 nan 0.000 0.526 223 S N -0.486 115.208 115.700 -0.010 0.000 2.539 223 S HA 0.257 4.727 4.470 -0.000 0.000 0.221 223 S C 0.407 174.966 174.600 -0.069 0.000 0.987 223 S CA -0.622 57.570 58.200 -0.013 0.000 0.929 223 S CB 0.092 63.302 63.200 0.016 0.000 0.832 223 S HN 0.365 nan 8.310 nan 0.000 0.492 224 T N 5.012 119.494 114.554 -0.120 0.000 2.856 224 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 224 T C -3.073 171.488 174.700 -0.231 0.000 1.008 224 T CA -1.636 60.294 62.100 -0.282 0.000 0.997 224 T CB 1.987 70.774 68.868 -0.135 0.000 0.992 224 T HN 0.095 nan 8.240 nan 0.000 0.454 225 P HA 0.297 nan 4.420 nan 0.000 0.281 225 P C 0.081 177.426 177.300 0.075 0.000 1.252 225 P CA -0.262 62.767 63.100 -0.117 0.000 0.778 225 P CB 0.720 32.295 31.700 -0.209 0.000 0.895 226 G N 2.183 110.990 108.800 0.011 0.000 2.503 226 G HA2 0.406 4.366 3.960 -0.000 0.000 0.257 226 G HA3 0.406 4.366 3.960 -0.000 0.000 0.257 226 G C -0.603 174.090 174.900 -0.345 0.000 1.214 226 G CA -0.392 44.600 45.100 -0.180 0.000 0.839 226 G HN 0.366 nan 8.290 nan 0.000 0.559 227 V N 1.845 121.263 119.914 -0.827 0.000 2.398 227 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 227 V C -0.926 174.700 176.094 -0.779 0.000 1.026 227 V CA -0.595 61.170 62.300 -0.891 0.000 0.868 227 V CB 0.696 31.402 31.823 -1.861 0.000 0.982 227 V HN 0.600 nan 8.190 nan 0.000 0.443 228 Y N 1.814 121.925 120.300 -0.314 0.000 2.549 228 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 228 Y C 0.529 176.367 175.900 -0.104 0.000 1.053 228 Y CA -1.109 56.891 58.100 -0.165 0.000 1.105 228 Y CB 1.565 39.962 38.460 -0.104 0.000 1.258 228 Y HN 0.675 nan 8.280 nan 0.000 0.478 229 A N 2.241 125.122 122.820 0.102 0.000 2.409 229 A HA 0.350 4.670 4.320 -0.000 0.000 0.267 229 A C 0.236 177.870 177.584 0.083 0.000 1.127 229 A CA -0.607 51.475 52.037 0.074 0.000 0.795 229 A CB -0.048 18.989 19.000 0.061 0.000 1.061 229 A HN 0.807 nan 8.150 nan 0.000 0.502 230 R N 3.524 124.061 120.500 0.062 0.000 2.309 230 R HA 0.239 4.579 4.340 -0.000 0.000 0.331 230 R C 0.468 176.802 176.300 0.057 0.000 1.116 230 R CA -0.290 55.841 56.100 0.052 0.000 0.970 230 R CB 0.096 30.421 30.300 0.042 0.000 1.024 230 R HN 0.568 nan 8.270 nan 0.000 0.472 231 V N 3.299 123.250 119.914 0.061 0.000 2.392 231 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 231 V C 2.389 178.526 176.094 0.071 0.000 1.059 231 V CA 2.424 64.768 62.300 0.073 0.000 1.051 231 V CB -0.721 31.144 31.823 0.070 0.000 0.658 231 V HN 0.951 nan 8.190 nan 0.000 0.455 232 T N -0.750 113.836 114.554 0.053 0.000 2.759 232 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 232 T C 1.736 176.470 174.700 0.057 0.000 1.042 232 T CA 1.528 63.657 62.100 0.049 0.000 1.140 232 T CB -0.471 68.418 68.868 0.035 0.000 0.864 232 T HN 0.518 nan 8.240 nan 0.000 0.455 233 A N 0.365 123.219 122.820 0.056 0.000 2.238 233 A HA 0.511 4.831 4.320 -0.000 0.000 0.208 233 A C 2.062 179.692 177.584 0.077 0.000 1.177 233 A CA 0.284 52.355 52.037 0.057 0.000 0.804 233 A CB -0.442 18.583 19.000 0.042 0.000 0.823 233 A HN 0.589 nan 8.150 nan 0.000 0.482 234 L N -2.229 119.056 121.223 0.104 0.000 2.749 234 L HA 0.135 4.475 4.340 -0.000 0.000 0.242 234 L C 2.020 179.041 176.870 0.251 0.000 1.103 234 L CA 0.110 55.052 54.840 0.169 0.000 0.906 234 L CB 0.072 42.218 42.059 0.146 0.000 1.228 234 L HN 0.152 nan 8.230 nan 0.000 0.517 235 V N 1.334 121.344 119.914 0.160 0.000 2.469 235 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 235 V C 2.185 178.340 176.094 0.102 0.000 1.064 235 V CA 2.117 64.491 62.300 0.122 0.000 1.066 235 V CB -0.248 31.620 31.823 0.075 0.000 0.667 235 V HN 0.521 nan 8.190 nan 0.000 0.461 236 N N -0.776 117.993 118.700 0.116 0.000 2.120 236 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 236 N C 1.365 176.941 175.510 0.109 0.000 1.024 236 N CA 1.906 55.010 53.050 0.090 0.000 0.852 236 N CB -0.623 37.917 38.487 0.088 0.000 1.003 236 N HN 0.821 nan 8.380 nan 0.000 0.424 237 W N 2.122 123.428 121.300 0.011 0.000 2.358 237 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 237 W C 1.805 178.330 176.519 0.011 0.000 1.208 237 W CA 0.988 58.340 57.345 0.011 0.000 1.274 237 W CB -0.462 29.005 29.460 0.012 0.000 1.138 237 W HN -0.212 nan 8.180 nan 0.000 0.515 238 V N 1.682 121.501 119.914 -0.158 0.000 2.287 238 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 238 V C 2.641 178.543 176.094 -0.321 0.000 1.053 238 V CA 2.349 64.413 62.300 -0.392 0.000 1.027 238 V CB -1.182 30.596 31.823 -0.074 0.000 0.646 238 V HN 0.276 nan 8.190 nan 0.000 0.447 239 Q N -0.452 119.252 119.800 -0.160 0.000 2.030 239 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 239 Q C 2.370 178.278 176.000 -0.153 0.000 0.986 239 Q CA 1.461 57.193 55.803 -0.118 0.000 0.843 239 Q CB -0.487 28.218 28.738 -0.054 0.000 0.904 239 Q HN 0.617 nan 8.270 nan 0.000 0.420 240 Q N 0.018 119.719 119.800 -0.164 0.000 2.096 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 240 Q C 2.107 177.974 176.000 -0.222 0.000 0.982 240 Q CA 1.656 57.369 55.803 -0.150 0.000 0.850 240 Q CB -0.614 28.064 28.738 -0.100 0.000 0.901 240 Q HN 0.428 nan 8.270 nan 0.000 0.422 241 T N 1.795 116.102 114.554 -0.412 0.000 2.777 241 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 241 T C 2.065 176.613 174.700 -0.255 0.000 1.040 241 T CA 0.642 62.498 62.100 -0.408 0.000 1.141 241 T CB -0.144 68.286 68.868 -0.730 0.000 0.868 241 T HN 0.154 nan 8.240 nan 0.000 0.444 242 L N 0.778 121.859 121.223 -0.235 0.000 2.027 242 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 242 L C 3.111 179.919 176.870 -0.104 0.000 1.074 242 L CA 1.341 56.093 54.840 -0.147 0.000 0.745 242 L CB -0.804 41.182 42.059 -0.122 0.000 0.898 242 L HN 0.261 nan 8.230 nan 0.000 0.433 243 A N 0.017 122.777 122.820 -0.100 0.000 1.933 243 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 243 A C 2.420 179.968 177.584 -0.059 0.000 1.175 243 A CA 1.789 53.785 52.037 -0.069 0.000 0.628 243 A CB -0.522 18.442 19.000 -0.060 0.000 0.814 243 A HN 0.428 nan 8.150 nan 0.000 0.444 244 A N -0.994 121.784 122.820 -0.071 0.000 2.072 244 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 244 A C 1.074 178.631 177.584 -0.045 0.000 1.156 244 A CA 0.427 52.433 52.037 -0.052 0.000 0.701 244 A CB -0.117 18.853 19.000 -0.051 0.000 0.816 244 A HN 0.566 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.666 118.700 -0.057 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667