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 2c2m_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.589 177.584 0.008 0.000 1.274 175 A CA 0.000 52.041 52.037 0.007 0.000 0.836 175 A CB 0.000 19.005 19.000 0.008 0.000 0.831 176 S N -0.045 115.660 115.700 0.008 0.000 2.547 176 S HA 0.956 5.426 4.470 -0.000 0.000 0.270 176 S C -0.265 174.340 174.600 0.008 0.000 1.150 176 S CA -0.024 58.181 58.200 0.009 0.000 0.850 176 S CB 1.276 64.481 63.200 0.008 0.000 1.118 176 S HN 2.589 nan 8.310 nan 0.000 0.461 177 G N -0.226 108.579 108.800 0.009 0.000 2.600 177 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 177 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 177 G C 0.357 175.262 174.900 0.009 0.000 1.408 177 G CA -0.120 44.986 45.100 0.009 0.000 0.782 177 G HN 1.732 nan 8.290 nan 0.000 0.482 178 V N -2.249 117.670 119.914 0.008 0.000 3.129 178 V HA 0.186 4.306 4.120 -0.000 0.000 0.259 178 V C 0.974 177.074 176.094 0.010 0.000 1.116 178 V CA 1.972 64.277 62.300 0.008 0.000 1.127 178 V CB -0.231 31.596 31.823 0.006 0.000 0.742 178 V HN 0.600 nan 8.190 nan 0.000 0.474 179 D N 0.446 120.853 120.400 0.012 0.000 2.593 179 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 179 D C 0.038 176.350 176.300 0.019 0.000 1.257 179 D CA -0.063 53.946 54.000 0.015 0.000 0.828 179 D CB -0.117 40.691 40.800 0.013 0.000 1.049 179 D HN 0.740 nan 8.370 nan 0.000 0.490 180 D N -1.231 119.181 120.400 0.021 0.000 2.596 180 D HA 0.303 4.943 4.640 -0.000 0.000 0.262 180 D C -0.481 175.840 176.300 0.034 0.000 1.210 180 D CA -0.591 53.426 54.000 0.027 0.000 0.873 180 D CB 0.948 41.761 40.800 0.023 0.000 1.408 180 D HN -0.167 nan 8.370 nan 0.000 0.441 181 D N -0.170 120.259 120.400 0.049 0.000 2.735 181 D HA -0.156 4.484 4.640 -0.000 0.000 0.235 181 D C -0.407 175.927 176.300 0.058 0.000 1.175 181 D CA 0.419 54.459 54.000 0.066 0.000 0.683 181 D CB -0.662 40.166 40.800 0.047 0.000 1.008 181 D HN 0.308 nan 8.370 nan 0.000 0.416 182 M N 0.333 119.973 119.600 0.067 0.000 2.238 182 M HA 0.324 4.804 4.480 -0.000 0.000 0.347 182 M C 1.875 178.150 176.300 -0.042 0.000 1.173 182 M CA 0.512 55.826 55.300 0.023 0.000 1.147 182 M CB 0.560 33.179 32.600 0.032 0.000 1.547 182 M HN 0.238 nan 8.290 nan 0.000 0.455 183 A N 2.922 125.694 122.820 -0.081 0.000 1.877 183 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 183 A C 0.784 178.187 177.584 -0.301 0.000 1.186 183 A CA 1.067 53.011 52.037 -0.156 0.000 0.620 183 A CB -0.439 18.505 19.000 -0.093 0.000 0.822 183 A HN 0.792 nan 8.150 nan 0.000 0.443 184 C N 0.804 119.990 119.300 -0.191 0.000 2.281 184 C HA 0.454 4.913 4.460 -0.000 0.000 0.336 184 C C 0.026 174.945 174.990 -0.119 0.000 1.217 184 C CA -0.734 58.179 59.018 -0.174 0.000 1.730 184 C CB -1.725 25.972 27.740 -0.072 0.000 2.338 184 C HN 0.544 nan 8.230 nan 0.000 0.521 185 H N 2.209 121.282 119.070 0.005 0.000 2.767 185 H HA 0.301 4.857 4.556 -0.000 0.000 0.316 185 H C 0.188 175.520 175.328 0.007 0.000 1.059 185 H CA 0.442 56.493 56.048 0.006 0.000 1.461 185 H CB 0.647 30.412 29.762 0.004 0.000 1.475 185 H HN 0.590 nan 8.280 nan 0.000 0.531 186 K N 3.221 123.703 120.400 0.136 0.000 2.443 186 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 186 K C -0.837 175.801 176.600 0.063 0.000 0.972 186 K CA -1.052 55.282 56.287 0.079 0.000 0.833 186 K CB 2.569 35.103 32.500 0.055 0.000 1.317 186 K HN 0.425 nan 8.250 nan 0.000 0.441 187 I N -1.491 119.109 120.570 0.050 0.000 2.934 187 I HA 0.549 4.719 4.170 -0.000 0.000 0.306 187 I C -2.758 173.390 176.117 0.051 0.000 1.110 187 I CA -2.717 58.610 61.300 0.044 0.000 1.019 187 I CB 0.408 38.429 38.000 0.035 0.000 1.227 187 I HN 0.374 nan 8.210 nan 0.000 0.434 188 P HA 0.176 nan 4.420 nan 0.000 0.268 188 P C 1.205 178.558 177.300 0.087 0.000 1.205 188 P CA -0.382 62.756 63.100 0.064 0.000 0.771 188 P CB 0.736 32.475 31.700 0.065 0.000 0.858 189 V N -0.366 119.600 119.914 0.086 0.000 2.970 189 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 189 V C 1.161 177.368 176.094 0.189 0.000 1.100 189 V CA 1.388 63.758 62.300 0.116 0.000 1.122 189 V CB -0.823 31.051 31.823 0.085 0.000 0.721 189 V HN 0.402 nan 8.190 nan 0.000 0.483 190 E N 1.171 121.459 120.200 0.147 0.000 2.479 190 E HA 0.390 4.740 4.350 -0.000 0.000 0.193 190 E C 1.114 177.901 176.600 0.311 0.000 1.049 190 E CA 0.610 57.101 56.400 0.152 0.000 0.870 190 E CB 0.538 30.258 29.700 0.033 0.000 0.944 190 E HN 0.768 nan 8.360 nan 0.000 0.492 191 A N 1.483 124.453 122.820 0.251 0.000 2.366 191 A HA 0.163 4.483 4.320 -0.000 0.000 0.249 191 A C 0.281 177.990 177.584 0.209 0.000 1.084 191 A CA -0.094 52.064 52.037 0.202 0.000 0.794 191 A CB 0.256 19.320 19.000 0.106 0.000 1.034 191 A HN 0.218 nan 8.150 nan 0.000 0.491 192 D N -1.584 118.885 120.400 0.115 0.000 3.017 192 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 192 D C -0.842 175.384 176.300 -0.124 0.000 1.141 192 D CA 1.326 55.315 54.000 -0.018 0.000 0.848 192 D CB -1.669 39.071 40.800 -0.101 0.000 1.102 192 D HN 0.393 nan 8.370 nan 0.000 0.427 193 F N 0.280 120.230 119.950 0.000 0.000 2.480 193 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 193 F C 0.473 176.241 175.800 -0.054 0.000 1.091 193 F CA -0.886 57.072 58.000 -0.071 0.000 0.972 193 F CB 1.837 40.824 39.000 -0.022 0.000 1.150 193 F HN -0.134 nan 8.300 nan 0.000 0.467 194 L N 4.758 125.983 121.223 0.003 0.000 2.406 194 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 194 L C -2.044 174.758 176.870 -0.113 0.000 0.980 194 L CA -0.640 54.233 54.840 0.055 0.000 0.831 194 L CB 1.334 43.468 42.059 0.125 0.000 1.253 194 L HN 0.552 nan 8.230 nan 0.000 0.406 195 Y N 3.622 123.948 120.300 0.044 0.000 2.334 195 Y HA 0.614 5.164 4.550 -0.000 0.000 0.336 195 Y C 0.601 176.395 175.900 -0.177 0.000 0.960 195 Y CA -0.651 57.358 58.100 -0.152 0.000 1.164 195 Y CB 1.899 40.183 38.460 -0.294 0.000 1.155 195 Y HN 0.685 nan 8.280 nan 0.000 0.478 196 A N 4.601 127.407 122.820 -0.023 0.000 2.582 196 A HA 0.517 4.837 4.320 -0.000 0.000 0.336 196 A C -1.332 176.243 177.584 -0.015 0.000 1.445 196 A CA -0.493 51.606 52.037 0.103 0.000 0.997 196 A CB -0.620 18.565 19.000 0.308 0.000 1.148 196 A HN 0.681 nan 8.150 nan 0.000 0.514 197 Y N 1.260 121.541 120.300 -0.031 0.000 2.299 197 Y HA 0.209 4.759 4.550 -0.000 0.000 0.326 197 Y C 1.882 177.335 175.900 -0.746 0.000 1.164 197 Y CA 0.535 58.498 58.100 -0.228 0.000 1.234 197 Y CB 1.425 39.810 38.460 -0.124 0.000 1.219 197 Y HN 0.768 nan 8.280 nan 0.000 0.497 198 S N -0.329 114.925 115.700 -0.742 0.000 2.453 198 S HA -0.007 4.462 4.470 -0.000 0.000 0.231 198 S C 0.709 175.054 174.600 -0.426 0.000 1.005 198 S CA 0.931 58.440 58.200 -1.153 0.000 0.949 198 S CB -0.048 62.891 63.200 -0.434 0.000 0.774 198 S HN 0.682 nan 8.310 nan 0.000 0.510 199 T N 0.114 114.549 114.554 -0.200 0.000 2.816 199 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 199 T C -0.897 173.753 174.700 -0.084 0.000 1.230 199 T CA -0.238 61.811 62.100 -0.086 0.000 1.007 199 T CB 1.438 70.297 68.868 -0.015 0.000 1.289 199 T HN 0.478 nan 8.240 nan 0.000 0.508 200 A N 2.715 125.482 122.820 -0.088 0.000 2.425 200 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 200 A C -2.414 175.169 177.584 -0.002 0.000 1.077 200 A CA -0.940 51.043 52.037 -0.089 0.000 0.781 200 A CB -0.680 18.194 19.000 -0.210 0.000 1.020 200 A HN 0.633 nan 8.150 nan 0.000 0.494 201 P HA 0.237 nan 4.420 nan 0.000 0.262 201 P C 0.983 178.307 177.300 0.040 0.000 1.182 201 P CA 1.960 65.010 63.100 -0.083 0.000 0.761 201 P CB 0.534 32.167 31.700 -0.112 0.000 0.795 202 G N 0.895 109.651 108.800 -0.073 0.000 2.179 202 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 202 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 202 G C -0.235 174.492 174.900 -0.289 0.000 0.977 202 G CA -0.231 44.766 45.100 -0.172 0.000 0.641 202 G HN 0.437 nan 8.290 nan 0.000 0.533 203 Y N -0.652 119.548 120.300 -0.166 0.000 2.496 203 Y HA 0.692 5.242 4.550 -0.000 0.000 0.331 203 Y C 0.936 176.739 175.900 -0.162 0.000 1.140 203 Y CA -1.292 56.725 58.100 -0.139 0.000 1.166 203 Y CB 0.745 39.186 38.460 -0.031 0.000 1.249 203 Y HN 0.151 nan 8.280 nan 0.000 0.479 204 Y N 0.096 120.401 120.300 0.008 0.000 2.330 204 Y HA 0.253 4.803 4.550 -0.001 0.000 0.341 204 Y C 0.656 176.424 175.900 -0.220 0.000 1.278 204 Y CA 0.365 58.355 58.100 -0.182 0.000 1.453 204 Y CB 0.866 39.112 38.460 -0.356 0.000 1.342 204 Y HN 0.409 nan 8.280 nan 0.000 0.590 205 S N 1.149 116.759 115.700 -0.151 0.000 2.500 205 S HA 0.455 4.924 4.470 -0.000 0.000 0.301 205 S C -1.582 172.746 174.600 -0.453 0.000 1.092 205 S CA -0.779 57.303 58.200 -0.196 0.000 1.030 205 S CB 0.360 63.502 63.200 -0.096 0.000 1.031 205 S HN 0.514 nan 8.310 nan 0.000 0.483 206 W N 3.129 124.146 121.300 -0.471 0.000 2.438 206 W HA 0.662 5.322 4.660 -0.001 0.000 0.324 206 W C 0.568 176.589 176.519 -0.831 0.000 1.119 206 W CA -0.701 56.132 57.345 -0.852 0.000 1.221 206 W CB 0.872 29.226 29.460 -1.844 0.000 1.253 206 W HN 0.582 nan 8.180 nan 0.000 0.555 207 R N 2.932 123.259 120.500 -0.287 0.000 2.574 207 R HA 0.222 4.562 4.340 -0.000 0.000 0.288 207 R C -0.918 175.404 176.300 0.036 0.000 1.004 207 R CA -0.703 55.318 56.100 -0.132 0.000 0.895 207 R CB 1.125 31.385 30.300 -0.067 0.000 1.191 207 R HN 0.546 nan 8.270 nan 0.000 0.444 208 N N 2.225 121.018 118.700 0.156 0.000 2.422 208 N HA -0.031 4.709 4.740 -0.000 0.000 0.264 208 N C 0.569 176.162 175.510 0.137 0.000 1.063 208 N CA 0.240 53.428 53.050 0.230 0.000 0.959 208 N CB 1.553 40.236 38.487 0.327 0.000 1.087 208 N HN 0.784 nan 8.380 nan 0.000 0.483 209 S N 3.286 119.051 115.700 0.109 0.000 2.462 209 S HA -0.169 4.301 4.470 -0.000 0.000 0.243 209 S C 1.407 176.048 174.600 0.068 0.000 1.003 209 S CA 1.046 59.288 58.200 0.071 0.000 0.970 209 S CB 0.097 63.332 63.200 0.057 0.000 0.762 209 S HN 0.752 nan 8.310 nan 0.000 0.510 210 K N 0.439 120.889 120.400 0.084 0.000 2.344 210 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 210 K C 0.585 177.233 176.600 0.080 0.000 1.132 210 K CA 0.679 57.008 56.287 0.071 0.000 0.935 210 K CB 0.303 32.841 32.500 0.063 0.000 1.089 210 K HN 0.216 nan 8.250 nan 0.000 0.496 211 D N 0.635 121.101 120.400 0.110 0.000 2.350 211 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 211 D C 0.770 177.144 176.300 0.124 0.000 1.031 211 D CA 0.854 54.925 54.000 0.119 0.000 0.861 211 D CB 0.951 41.844 40.800 0.156 0.000 0.926 211 D HN 0.478 nan 8.370 nan 0.000 0.520 212 G N 1.191 110.062 108.800 0.118 0.000 2.631 212 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.504 212 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.504 212 G C -0.080 174.894 174.900 0.124 0.000 1.306 212 G CA -0.329 44.831 45.100 0.100 0.000 0.897 212 G HN 0.313 nan 8.290 nan 0.000 0.520 213 S N -0.340 115.413 115.700 0.089 0.000 2.576 213 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 213 S C 1.226 175.905 174.600 0.132 0.000 1.339 213 S CA 0.659 58.901 58.200 0.071 0.000 1.039 213 S CB 0.760 64.005 63.200 0.074 0.000 0.902 213 S HN 0.862 nan 8.310 nan 0.000 0.516 214 W N 1.449 122.637 121.300 -0.186 0.000 2.338 214 W HA -0.067 4.593 4.660 -0.001 0.000 0.304 214 W C 2.009 178.377 176.519 -0.252 0.000 1.212 214 W CA 0.073 57.046 57.345 -0.621 0.000 1.264 214 W CB -1.619 27.333 29.460 -0.847 0.000 1.142 214 W HN 0.878 nan 8.180 nan 0.000 0.512 215 F N 0.864 120.853 119.950 0.065 0.000 2.075 215 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 215 F C 2.048 177.896 175.800 0.080 0.000 1.113 215 F CA 1.542 59.591 58.000 0.081 0.000 1.218 215 F CB -0.903 38.149 39.000 0.087 0.000 0.984 215 F HN -0.293 nan 8.300 nan 0.000 0.472 216 I N 0.776 121.315 120.570 -0.050 0.000 2.286 216 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 216 I C 2.430 178.494 176.117 -0.088 0.000 1.115 216 I CA 1.333 62.537 61.300 -0.161 0.000 1.392 216 I CB -1.217 36.771 38.000 -0.019 0.000 1.065 216 I HN 0.258 nan 8.210 nan 0.000 0.418 217 Q N -0.103 119.702 119.800 0.008 0.000 2.030 217 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 217 Q C 2.423 178.458 176.000 0.059 0.000 0.986 217 Q CA 2.189 58.029 55.803 0.061 0.000 0.843 217 Q CB -0.317 28.508 28.738 0.145 0.000 0.904 217 Q HN 0.457 nan 8.270 nan 0.000 0.420 218 S N 0.969 116.713 115.700 0.072 0.000 2.382 218 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 218 S C 1.843 176.451 174.600 0.013 0.000 1.027 218 S CA 0.900 59.162 58.200 0.104 0.000 0.991 218 S CB -0.271 63.041 63.200 0.187 0.000 0.823 218 S HN 0.238 nan 8.310 nan 0.000 0.469 219 L N 1.635 122.767 121.223 -0.150 0.000 2.017 219 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 219 L C 2.270 179.103 176.870 -0.061 0.000 1.073 219 L CA 1.717 56.447 54.840 -0.183 0.000 0.745 219 L CB -1.067 40.714 42.059 -0.464 0.000 0.894 219 L HN 0.320 nan 8.230 nan 0.000 0.432 220 C N -0.267 118.992 119.300 -0.069 0.000 2.429 220 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 220 C C 3.012 177.999 174.990 -0.005 0.000 1.262 220 C CA 0.631 59.627 59.018 -0.037 0.000 1.733 220 C CB -1.700 26.019 27.740 -0.035 0.000 2.010 220 C HN 0.736 nan 8.230 nan 0.000 0.483 221 A N 0.184 123.015 122.820 0.019 0.000 1.902 221 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 221 A C 2.164 179.777 177.584 0.048 0.000 1.181 221 A CA 1.785 53.841 52.037 0.031 0.000 0.623 221 A CB -0.441 18.594 19.000 0.057 0.000 0.818 221 A HN 0.496 nan 8.150 nan 0.000 0.443 222 M N -0.682 118.983 119.600 0.108 0.000 2.254 222 M HA 0.056 4.535 4.480 -0.000 0.000 0.265 222 M C 2.092 178.526 176.300 0.223 0.000 1.066 222 M CA 0.996 56.432 55.300 0.227 0.000 1.123 222 M CB -1.243 31.516 32.600 0.265 0.000 1.388 222 M HN 0.381 nan 8.290 nan 0.000 0.425 223 L N -0.127 121.173 121.223 0.128 0.000 2.056 223 L HA -0.202 4.137 4.340 -0.000 0.000 0.207 223 L C 2.444 179.333 176.870 0.031 0.000 1.078 223 L CA 1.188 56.081 54.840 0.089 0.000 0.749 223 L CB -0.463 41.581 42.059 -0.026 0.000 0.901 223 L HN 0.278 nan 8.230 nan 0.000 0.433 224 K N -0.356 120.037 120.400 -0.011 0.000 2.147 224 K HA -0.252 4.067 4.320 -0.000 0.000 0.205 224 K C 2.072 178.629 176.600 -0.073 0.000 1.049 224 K CA 1.466 57.728 56.287 -0.041 0.000 0.936 224 K CB -0.090 32.383 32.500 -0.045 0.000 0.722 224 K HN 0.337 nan 8.250 nan 0.000 0.446 225 Q N -0.595 119.127 119.800 -0.130 0.000 2.302 225 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 225 Q C 0.614 176.333 176.000 -0.469 0.000 0.936 225 Q CA 1.047 56.636 55.803 -0.358 0.000 0.886 225 Q CB 0.387 28.791 28.738 -0.557 0.000 0.986 225 Q HN 0.347 nan 8.270 nan 0.000 0.487 226 Y N -1.775 118.584 120.300 0.098 0.000 2.527 226 Y HA 0.453 5.003 4.550 -0.000 0.000 0.247 226 Y C 1.688 177.720 175.900 0.220 0.000 1.138 226 Y CA 0.004 58.191 58.100 0.145 0.000 1.228 226 Y CB 0.252 38.809 38.460 0.162 0.000 1.252 226 Y HN 0.182 nan 8.280 nan 0.000 0.531 227 A N 0.673 123.689 122.820 0.327 0.000 1.978 227 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 227 A C 1.551 179.424 177.584 0.482 0.000 1.170 227 A CA 2.242 54.525 52.037 0.410 0.000 0.636 227 A CB -0.538 18.570 19.000 0.179 0.000 0.810 227 A HN 0.458 nan 8.150 nan 0.000 0.448 228 D N -1.645 118.920 120.400 0.275 0.000 2.342 228 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 228 D C 0.919 177.139 176.300 -0.132 0.000 1.101 228 D CA 0.330 54.387 54.000 0.095 0.000 0.837 228 D CB 0.075 40.853 40.800 -0.036 0.000 0.938 228 D HN 0.541 nan 8.370 nan 0.000 0.508 229 K N -0.652 119.869 120.400 0.201 0.000 2.548 229 K HA 0.298 4.617 4.320 -0.000 0.000 0.209 229 K C 0.358 177.195 176.600 0.395 0.000 1.420 229 K CA 0.011 56.417 56.287 0.199 0.000 0.985 229 K CB 1.373 34.010 32.500 0.229 0.000 1.249 229 K HN -0.004 nan 8.250 nan 0.000 0.557 230 L N 1.274 122.789 121.223 0.487 0.000 2.323 230 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 230 L C -0.053 177.042 176.870 0.374 0.000 1.012 230 L CA -1.090 54.004 54.840 0.423 0.000 0.820 230 L CB 1.906 44.128 42.059 0.272 0.000 1.334 230 L HN 0.020 nan 8.230 nan 0.000 0.427 231 E N 0.587 120.876 120.200 0.148 0.000 2.398 231 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 231 E C 0.436 176.944 176.600 -0.154 0.000 1.046 231 E CA 0.020 56.160 56.400 -0.432 0.000 0.908 231 E CB 0.754 30.028 29.700 -0.709 0.000 0.963 231 E HN 0.457 nan 8.360 nan 0.000 0.431 232 F N 4.146 123.847 119.950 -0.414 0.000 2.120 232 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 232 F C 1.930 177.683 175.800 -0.078 0.000 1.095 232 F CA 1.576 59.461 58.000 -0.193 0.000 1.249 232 F CB -0.134 38.674 39.000 -0.320 0.000 0.995 232 F HN 0.471 nan 8.300 nan 0.000 0.480 233 M N -0.730 118.742 119.600 -0.213 0.000 2.159 233 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 233 M C 2.262 178.548 176.300 -0.025 0.000 1.063 233 M CA 1.673 56.843 55.300 -0.215 0.000 1.110 233 M CB -1.825 30.677 32.600 -0.164 0.000 1.374 233 M HN 0.356 nan 8.290 nan 0.000 0.411 234 H N -0.734 118.290 119.070 -0.076 0.000 2.462 234 H HA 0.045 4.601 4.556 -0.001 0.000 0.292 234 H C 2.195 177.490 175.328 -0.054 0.000 1.049 234 H CA 0.614 56.628 56.048 -0.056 0.000 1.334 234 H CB 0.286 30.028 29.762 -0.034 0.000 1.404 234 H HN 0.293 nan 8.280 nan 0.000 0.544 235 I N 0.725 121.372 120.570 0.129 0.000 2.202 235 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 235 I C 2.046 178.215 176.117 0.086 0.000 1.091 235 I CA 1.022 62.414 61.300 0.154 0.000 1.368 235 I CB -0.144 38.072 38.000 0.360 0.000 1.058 235 I HN 0.238 nan 8.210 nan 0.000 0.410 236 L N 0.159 121.362 121.223 -0.034 0.000 2.191 236 L HA -0.186 4.153 4.340 -0.000 0.000 0.212 236 L C 2.521 179.406 176.870 0.025 0.000 1.103 236 L CA 1.290 56.098 54.840 -0.054 0.000 0.769 236 L CB -0.832 41.069 42.059 -0.263 0.000 0.908 236 L HN 0.292 nan 8.230 nan 0.000 0.438 237 T N -1.148 113.416 114.554 0.016 0.000 2.821 237 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 237 T C 2.024 176.742 174.700 0.030 0.000 1.046 237 T CA 0.711 62.826 62.100 0.025 0.000 1.139 237 T CB -0.059 68.816 68.868 0.010 0.000 0.871 237 T HN 0.200 nan 8.240 nan 0.000 0.454 238 R N 0.923 121.435 120.500 0.021 0.000 2.092 238 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 238 R C 2.472 178.831 176.300 0.098 0.000 1.119 238 R CA 0.664 56.782 56.100 0.030 0.000 0.970 238 R CB -1.309 28.989 30.300 -0.004 0.000 0.864 238 R HN 0.329 nan 8.270 nan 0.000 0.440 239 V N 2.123 122.111 119.914 0.123 0.000 2.343 239 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 239 V C 1.901 178.115 176.094 0.199 0.000 1.051 239 V CA 1.769 64.171 62.300 0.169 0.000 1.036 239 V CB -0.580 31.349 31.823 0.178 0.000 0.654 239 V HN 0.241 nan 8.190 nan 0.000 0.451 240 N N 0.281 119.081 118.700 0.166 0.000 2.061 240 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 240 N C 1.970 177.556 175.510 0.125 0.000 1.030 240 N CA 1.802 54.940 53.050 0.147 0.000 0.856 240 N CB -0.454 38.089 38.487 0.093 0.000 1.023 240 N HN 0.438 nan 8.380 nan 0.000 0.424 241 R N 1.108 121.664 120.500 0.094 0.000 2.081 241 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 241 R C 2.085 178.441 176.300 0.093 0.000 1.131 241 R CA 1.367 57.510 56.100 0.072 0.000 0.960 241 R CB -0.050 30.275 30.300 0.042 0.000 0.856 241 R HN 0.157 nan 8.270 nan 0.000 0.436 242 K N -0.101 120.374 120.400 0.126 0.000 2.032 242 K HA -0.125 4.194 4.320 -0.000 0.000 0.209 242 K C 1.840 178.581 176.600 0.235 0.000 1.048 242 K CA 1.788 58.164 56.287 0.149 0.000 0.927 242 K CB -0.019 32.592 32.500 0.184 0.000 0.712 242 K HN 0.074 nan 8.250 nan 0.000 0.441 243 V N 1.159 121.257 119.914 0.306 0.000 2.307 243 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 243 V C 2.428 178.699 176.094 0.295 0.000 1.045 243 V CA 1.990 64.534 62.300 0.406 0.000 1.024 243 V CB -0.674 31.360 31.823 0.352 0.000 0.651 243 V HN 0.514 nan 8.190 nan 0.000 0.449 244 A N 0.532 123.464 122.820 0.186 0.000 1.933 244 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 244 A C 2.458 180.076 177.584 0.056 0.000 1.175 244 A CA 2.614 54.721 52.037 0.116 0.000 0.628 244 A CB -0.752 18.295 19.000 0.078 0.000 0.814 244 A HN 0.655 nan 8.150 nan 0.000 0.444 245 T N -3.162 111.412 114.554 0.033 0.000 2.983 245 T HA 0.080 4.429 4.350 -0.000 0.000 0.250 245 T C 1.561 176.196 174.700 -0.109 0.000 1.037 245 T CA 1.089 63.171 62.100 -0.029 0.000 1.142 245 T CB -0.202 68.650 68.868 -0.027 0.000 0.876 245 T HN 0.519 nan 8.240 nan 0.000 0.455 246 E N -0.052 120.049 120.200 -0.165 0.000 2.299 246 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 246 E C -0.584 175.587 176.600 -0.715 0.000 0.998 246 E CA 0.252 56.394 56.400 -0.430 0.000 0.851 246 E CB 0.101 29.467 29.700 -0.557 0.000 0.795 246 E HN 0.493 nan 8.360 nan 0.000 0.492 247 F N 0.652 120.342 119.950 -0.434 0.000 2.480 247 F HA 0.400 4.927 4.527 -0.001 0.000 0.329 247 F C 0.073 175.413 175.800 -0.767 0.000 1.091 247 F CA -0.785 56.694 58.000 -0.869 0.000 0.972 247 F CB 1.720 39.750 39.000 -1.618 0.000 1.150 247 F HN -0.264 nan 8.300 nan 0.000 0.467 248 E N 1.152 121.024 120.200 -0.547 0.000 2.321 248 E HA 0.361 4.710 4.350 -0.000 0.000 0.281 248 E C -1.201 175.325 176.600 -0.123 0.000 0.910 248 E CA -0.671 55.576 56.400 -0.256 0.000 0.770 248 E CB 1.611 31.205 29.700 -0.176 0.000 1.225 248 E HN 0.647 nan 8.360 nan 0.000 0.417 249 S N 3.153 118.798 115.700 -0.092 0.000 2.584 249 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 249 S C -0.357 174.194 174.600 -0.082 0.000 1.346 249 S CA -0.513 57.545 58.200 -0.237 0.000 1.018 249 S CB 0.515 62.970 63.200 -1.241 0.000 0.899 249 S HN 0.437 nan 8.310 nan 0.000 0.542 250 F N 1.339 121.258 119.950 -0.050 0.000 2.539 250 F HA 0.648 5.175 4.527 -0.000 0.000 0.318 250 F C -0.354 175.520 175.800 0.124 0.000 1.135 250 F CA -0.197 57.894 58.000 0.151 0.000 0.915 250 F CB 1.868 40.920 39.000 0.086 0.000 1.176 250 F HN 0.813 nan 8.300 nan 0.000 0.440 251 S N 5.266 120.739 115.700 -0.379 0.000 2.533 251 S HA 0.398 4.868 4.470 -0.000 0.000 0.271 251 S C 0.198 174.534 174.600 -0.440 0.000 1.143 251 S CA -0.614 57.382 58.200 -0.340 0.000 0.891 251 S CB 0.711 63.954 63.200 0.072 0.000 1.105 251 S HN 0.671 nan 8.310 nan 0.000 0.468 252 F N 1.134 120.934 119.950 -0.250 0.000 2.502 252 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 252 F C 1.322 177.054 175.800 -0.113 0.000 1.111 252 F CA 0.135 58.013 58.000 -0.203 0.000 1.445 252 F CB 0.280 39.236 39.000 -0.074 0.000 1.081 252 F HN 0.476 nan 8.300 nan 0.000 0.558 253 D N 0.680 121.159 120.400 0.132 0.000 2.380 253 D HA 0.241 4.881 4.640 -0.000 0.000 0.230 253 D C 0.993 177.399 176.300 0.177 0.000 1.154 253 D CA 0.093 54.189 54.000 0.160 0.000 0.859 253 D CB 1.534 42.459 40.800 0.209 0.000 1.045 253 D HN 0.110 nan 8.370 nan 0.000 0.495 254 A N 3.335 126.225 122.820 0.116 0.000 1.997 254 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 254 A C 2.063 179.734 177.584 0.145 0.000 1.172 254 A CA 1.961 54.068 52.037 0.116 0.000 0.645 254 A CB -0.582 18.461 19.000 0.070 0.000 0.813 254 A HN 0.638 nan 8.150 nan 0.000 0.454 255 T N -1.069 113.572 114.554 0.146 0.000 2.759 255 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 255 T C 0.930 175.579 174.700 -0.085 0.000 1.042 255 T CA 1.585 63.700 62.100 0.026 0.000 1.140 255 T CB -0.355 68.524 68.868 0.018 0.000 0.864 255 T HN 0.482 nan 8.240 nan 0.000 0.455 256 F N -0.336 119.697 119.950 0.137 0.000 2.664 256 F HA 0.329 4.856 4.527 -0.000 0.000 0.303 256 F C 0.730 176.650 175.800 0.199 0.000 1.092 256 F CA -0.878 57.267 58.000 0.240 0.000 1.305 256 F CB -0.139 39.018 39.000 0.263 0.000 1.054 256 F HN 0.137 nan 8.300 nan 0.000 0.565 257 H N 0.370 119.517 119.070 0.128 0.000 2.481 257 H HA 0.566 5.122 4.556 -0.001 0.000 0.339 257 H C 0.773 176.091 175.328 -0.017 0.000 1.131 257 H CA -0.402 55.638 56.048 -0.014 0.000 1.301 257 H CB 1.215 30.931 29.762 -0.076 0.000 1.476 257 H HN 0.151 nan 8.280 nan 0.000 0.529 258 A N 2.895 125.207 122.820 -0.846 0.000 2.822 258 A HA -0.187 4.133 4.320 -0.000 0.000 0.287 258 A C -0.096 177.357 177.584 -0.219 0.000 1.479 258 A CA 0.856 52.559 52.037 -0.556 0.000 0.779 258 A CB -2.025 16.683 19.000 -0.486 0.000 1.022 258 A HN 0.519 nan 8.150 nan 0.000 0.532 259 K N 0.127 120.416 120.400 -0.186 0.000 2.095 259 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 259 K C 0.376 176.992 176.600 0.027 0.000 0.977 259 K CA -0.365 55.916 56.287 -0.010 0.000 0.900 259 K CB 0.842 33.455 32.500 0.187 0.000 1.060 259 K HN 0.393 nan 8.250 nan 0.000 0.449 260 K N 1.116 121.612 120.400 0.162 0.000 2.306 260 K HA 0.391 4.711 4.320 -0.000 0.000 0.236 260 K C -0.619 176.189 176.600 0.348 0.000 1.013 260 K CA -0.756 55.660 56.287 0.214 0.000 0.857 260 K CB 1.865 34.431 32.500 0.110 0.000 1.214 260 K HN 0.564 nan 8.250 nan 0.000 0.449 261 Q N 0.935 120.959 119.800 0.372 0.000 2.340 261 Q HA 0.460 4.799 4.340 -0.000 0.000 0.276 261 Q C -1.733 174.389 176.000 0.204 0.000 1.048 261 Q CA -0.619 55.387 55.803 0.339 0.000 0.832 261 Q CB 1.937 31.013 28.738 0.564 0.000 1.373 261 Q HN 0.506 nan 8.270 nan 0.000 0.409 262 I N 5.006 125.621 120.570 0.076 0.000 2.468 262 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 262 I C -2.666 173.456 176.117 0.010 0.000 1.039 262 I CA -2.340 58.986 61.300 0.045 0.000 1.074 262 I CB 1.911 39.899 38.000 -0.020 0.000 1.228 262 I HN 0.595 nan 8.210 nan 0.000 0.436 263 P HA 0.051 nan 4.420 nan 0.000 0.270 263 P C -0.985 176.299 177.300 -0.026 0.000 1.227 263 P CA -0.175 62.893 63.100 -0.054 0.000 0.788 263 P CB 0.564 32.300 31.700 0.059 0.000 0.926 264 C N 3.551 122.833 119.300 -0.030 0.000 2.407 264 C HA 0.514 4.974 4.460 -0.000 0.000 0.328 264 C C -0.387 174.682 174.990 0.132 0.000 1.137 264 C CA -0.638 58.407 59.018 0.045 0.000 1.390 264 C CB -1.437 26.312 27.740 0.015 0.000 1.989 264 C HN 0.408 nan 8.230 nan 0.000 0.432 265 I N 6.309 126.937 120.570 0.096 0.000 2.352 265 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 265 I C -0.196 175.997 176.117 0.126 0.000 1.036 265 I CA 0.035 61.392 61.300 0.095 0.000 1.336 265 I CB 1.103 39.119 38.000 0.027 0.000 1.407 265 I HN 0.312 nan 8.210 nan 0.000 0.497 266 V N 5.476 125.506 119.914 0.194 0.000 2.304 266 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 266 V C 0.043 176.272 176.094 0.225 0.000 1.018 266 V CA -0.366 62.062 62.300 0.214 0.000 0.814 266 V CB 1.249 33.255 31.823 0.305 0.000 1.021 266 V HN 0.773 nan 8.190 nan 0.000 0.440 267 S N 5.524 121.311 115.700 0.145 0.000 2.437 267 S HA 0.663 5.133 4.470 -0.000 0.000 0.305 267 S C 0.164 174.845 174.600 0.134 0.000 1.109 267 S CA -0.568 57.711 58.200 0.131 0.000 1.099 267 S CB 0.966 64.202 63.200 0.060 0.000 1.004 267 S HN 0.713 nan 8.310 nan 0.000 0.475 268 M N 5.127 124.830 119.600 0.172 0.000 2.692 268 M HA 0.309 4.788 4.480 -0.000 0.000 0.372 268 M C -0.687 175.688 176.300 0.125 0.000 1.192 268 M CA -0.106 55.289 55.300 0.159 0.000 0.928 268 M CB 0.326 33.062 32.600 0.226 0.000 1.366 268 M HN 0.396 nan 8.290 nan 0.000 0.517 269 L N 0.209 121.482 121.223 0.083 0.000 2.464 269 L HA 0.230 4.570 4.340 -0.000 0.000 0.264 269 L C 1.490 178.372 176.870 0.020 0.000 1.199 269 L CA 0.125 54.986 54.840 0.036 0.000 0.818 269 L CB 0.786 42.852 42.059 0.012 0.000 1.102 269 L HN 0.328 nan 8.230 nan 0.000 0.473 270 T N -3.047 111.506 114.554 -0.001 0.000 3.040 270 T HA 0.300 4.650 4.350 -0.000 0.000 0.266 270 T C 0.324 175.011 174.700 -0.021 0.000 1.005 270 T CA -0.268 61.829 62.100 -0.005 0.000 0.906 270 T CB 0.292 69.159 68.868 -0.002 0.000 1.082 270 T HN 0.503 nan 8.240 nan 0.000 0.531 271 K N 0.558 120.936 120.400 -0.037 0.000 2.522 271 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 271 K C -1.134 175.416 176.600 -0.084 0.000 1.006 271 K CA -0.877 55.381 56.287 -0.049 0.000 0.890 271 K CB 2.256 34.727 32.500 -0.048 0.000 1.475 271 K HN 0.107 nan 8.250 nan 0.000 0.441 272 E N 0.884 121.026 120.200 -0.097 0.000 2.373 272 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 272 E C -1.076 175.348 176.600 -0.293 0.000 1.073 272 E CA -0.465 55.807 56.400 -0.214 0.000 0.894 272 E CB 0.723 30.323 29.700 -0.167 0.000 1.008 272 E HN 0.120 nan 8.360 nan 0.000 0.420 273 L N 3.613 124.540 121.223 -0.493 0.000 2.372 273 L HA 0.355 4.695 4.340 -0.000 0.000 0.274 273 L C -1.939 174.437 176.870 -0.824 0.000 0.988 273 L CA -0.464 54.067 54.840 -0.515 0.000 0.833 273 L CB 0.615 42.434 42.059 -0.399 0.000 1.236 273 L HN 0.405 nan 8.230 nan 0.000 0.410 274 Y N 4.852 124.861 120.300 -0.486 0.000 2.364 274 Y HA 0.369 4.919 4.550 -0.001 0.000 0.340 274 Y C 0.373 175.934 175.900 -0.564 0.000 0.975 274 Y CA -0.468 57.280 58.100 -0.588 0.000 1.089 274 Y CB 1.379 39.363 38.460 -0.793 0.000 1.192 274 Y HN 0.524 nan 8.280 nan 0.000 0.454 275 F N 0.810 120.731 119.950 -0.049 0.000 2.502 275 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 275 F C 0.495 176.357 175.800 0.102 0.000 1.111 275 F CA -0.086 57.915 58.000 0.001 0.000 1.445 275 F CB -0.568 38.448 39.000 0.028 0.000 1.081 275 F HN 0.455 nan 8.300 nan 0.000 0.558 276 Y N -0.714 119.748 120.300 0.271 0.000 2.568 276 Y HA 0.622 5.172 4.550 -0.001 0.000 0.327 276 Y C 0.171 176.185 175.900 0.189 0.000 1.163 276 Y CA -1.878 56.334 58.100 0.187 0.000 1.219 276 Y CB 0.486 39.009 38.460 0.105 0.000 1.308 276 Y HN 0.034 nan 8.280 nan 0.000 0.503 277 H N 0.000 119.201 119.070 0.219 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.103 56.048 0.092 0.000 1.023 277 H CB 0.000 29.776 29.762 0.023 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496