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 2grx_1_C DATA FIRST_RESID 158 DATA SEQUENCE RNQPQYPARA QALRIEGQVK VKFDVTPDGR VDNVQILSAK PANMFEREVK DATA SEQUENCE NAMRRWRYEP GKPGSGIVVN ILFKINGT 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 158 R HA 0.000 nan 4.340 nan 0.000 0.000 158 R C 0.000 176.386 176.300 0.143 0.000 0.000 158 R CA 0.000 56.004 56.100 -0.161 0.000 0.000 158 R CB 0.000 30.112 30.300 -0.314 0.000 0.000 159 N N 1.398 120.366 118.700 0.448 0.000 2.294 159 N HA 0.093 4.834 4.740 0.002 0.000 0.248 159 N C -0.677 175.066 175.510 0.388 0.000 1.300 159 N CA -0.097 53.161 53.050 0.347 0.000 0.925 159 N CB 0.571 39.202 38.487 0.241 0.000 1.188 159 N HN 0.522 nan 8.380 nan 0.000 0.512 160 Q N 0.367 120.277 119.800 0.182 0.000 2.342 160 Q HA 0.430 4.771 4.340 0.002 0.000 0.267 160 Q C -2.541 173.489 176.000 0.050 0.000 1.038 160 Q CA -1.935 53.935 55.803 0.112 0.000 0.832 160 Q CB 1.312 30.080 28.738 0.050 0.000 1.323 160 Q HN 0.416 nan 8.270 nan 0.000 0.448 161 P HA 0.029 nan 4.420 nan 0.000 0.276 161 P C -1.101 176.314 177.300 0.192 0.000 1.235 161 P CA -0.197 62.946 63.100 0.072 0.000 0.772 161 P CB 0.987 32.760 31.700 0.121 0.000 0.871 162 Q N 2.190 122.097 119.800 0.177 0.000 2.337 162 Q HA 0.043 4.384 4.340 0.002 0.000 0.270 162 Q C -0.852 175.355 176.000 0.345 0.000 1.002 162 Q CA 0.081 56.009 55.803 0.208 0.000 0.888 162 Q CB -0.020 28.790 28.738 0.120 0.000 1.222 162 Q HN 0.436 nan 8.270 nan 0.000 0.400 163 Y N 5.603 126.044 120.300 0.235 0.000 2.605 163 Y HA 0.127 4.678 4.550 0.002 0.000 0.336 163 Y C -1.751 174.161 175.900 0.020 0.000 1.111 163 Y CA -2.347 55.883 58.100 0.217 0.000 1.422 163 Y CB 0.697 39.288 38.460 0.219 0.000 1.193 163 Y HN 0.599 nan 8.280 nan 0.000 0.526 164 P HA -0.086 nan 4.420 nan 0.000 0.262 164 P C -0.074 177.121 177.300 -0.174 0.000 1.182 164 P CA 0.533 63.558 63.100 -0.125 0.000 0.761 164 P CB 1.026 32.457 31.700 -0.449 0.000 0.795 165 A N 5.647 128.384 122.820 -0.139 0.000 1.852 165 A HA -0.296 4.026 4.320 0.002 0.000 0.217 165 A C 2.188 179.661 177.584 -0.185 0.000 1.215 165 A CA 1.606 53.559 52.037 -0.139 0.000 0.641 165 A CB -0.967 17.973 19.000 -0.100 0.000 0.838 165 A HN 0.461 nan 8.150 nan 0.000 0.450 166 R N -0.726 119.661 120.500 -0.187 0.000 2.159 166 R HA -0.267 4.074 4.340 0.002 0.000 0.252 166 R C 2.423 178.596 176.300 -0.213 0.000 1.144 166 R CA 1.849 57.839 56.100 -0.184 0.000 0.961 166 R CB -1.192 28.992 30.300 -0.194 0.000 0.877 166 R HN 0.622 nan 8.270 nan 0.000 0.444 167 A N 0.645 123.287 122.820 -0.297 0.000 1.841 167 A HA -0.135 4.186 4.320 0.002 0.000 0.214 167 A C 2.001 179.364 177.584 -0.369 0.000 1.195 167 A CA 0.850 52.714 52.037 -0.288 0.000 0.611 167 A CB -0.472 18.352 19.000 -0.292 0.000 0.835 167 A HN 0.210 nan 8.150 nan 0.000 0.443 168 Q N -0.592 118.891 119.800 -0.528 0.000 2.528 168 Q HA -0.171 4.170 4.340 0.002 0.000 0.217 168 Q C 1.816 177.660 176.000 -0.259 0.000 0.988 168 Q CA 1.272 56.767 55.803 -0.513 0.000 0.900 168 Q CB -0.318 28.209 28.738 -0.351 0.000 0.947 168 Q HN 0.690 nan 8.270 nan 0.000 0.502 169 A N -1.148 121.552 122.820 -0.200 0.000 2.026 169 A HA 0.155 4.476 4.320 0.002 0.000 0.201 169 A C 1.545 179.072 177.584 -0.095 0.000 1.318 169 A CA -0.125 51.837 52.037 -0.124 0.000 0.857 169 A CB 0.212 19.149 19.000 -0.106 0.000 0.939 169 A HN 0.281 nan 8.150 nan 0.000 0.476 170 L N -0.533 120.630 121.223 -0.099 0.000 2.685 170 L HA 0.267 4.608 4.340 0.002 0.000 0.233 170 L C 0.364 177.210 176.870 -0.040 0.000 1.173 170 L CA -0.249 54.555 54.840 -0.060 0.000 0.961 170 L CB -0.133 41.893 42.059 -0.054 0.000 1.217 170 L HN 0.316 nan 8.230 nan 0.000 0.478 171 R N 1.579 122.045 120.500 -0.057 0.000 3.225 171 R HA -0.194 4.148 4.340 0.002 0.000 0.245 171 R C -0.204 176.116 176.300 0.033 0.000 0.928 171 R CA 0.604 56.693 56.100 -0.019 0.000 0.632 171 R CB -1.579 28.721 30.300 -0.001 0.000 1.038 171 R HN 0.575 nan 8.270 nan 0.000 0.461 172 I N -2.812 117.790 120.570 0.053 0.000 3.133 172 I HA 0.664 4.835 4.170 0.002 0.000 0.311 172 I C 0.129 176.419 176.117 0.287 0.000 1.072 172 I CA -0.868 60.512 61.300 0.134 0.000 1.015 172 I CB 2.195 40.262 38.000 0.111 0.000 1.233 172 I HN 0.160 nan 8.210 nan 0.000 0.473 173 E N 1.169 121.544 120.200 0.291 0.000 2.456 173 E HA 0.830 5.182 4.350 0.002 0.000 0.278 173 E C -0.980 175.713 176.600 0.155 0.000 1.034 173 E CA -1.251 55.336 56.400 0.312 0.000 0.846 173 E CB 2.161 31.992 29.700 0.218 0.000 1.460 173 E HN 1.065 nan 8.360 nan 0.000 0.463 174 G N -0.007 108.738 108.800 -0.092 0.000 2.441 174 G HA2 0.396 4.357 3.960 0.002 0.000 0.294 174 G HA3 0.396 4.357 3.960 0.002 0.000 0.294 174 G C -1.916 172.862 174.900 -0.204 0.000 1.393 174 G CA -0.605 44.411 45.100 -0.140 0.000 0.796 174 G HN 0.693 nan 8.290 nan 0.000 0.494 175 Q N -1.310 118.427 119.800 -0.106 0.000 2.399 175 Q HA 0.821 5.163 4.340 0.002 0.000 0.276 175 Q C -1.506 174.485 176.000 -0.014 0.000 1.098 175 Q CA -1.108 54.654 55.803 -0.068 0.000 0.827 175 Q CB 2.936 31.651 28.738 -0.039 0.000 1.386 175 Q HN 0.545 nan 8.270 nan 0.000 0.443 176 V N 1.187 121.110 119.914 0.016 0.000 2.623 176 V HA 0.395 4.517 4.120 0.002 0.000 0.304 176 V C -0.808 175.326 176.094 0.067 0.000 1.054 176 V CA -0.828 61.514 62.300 0.070 0.000 0.882 176 V CB 1.833 33.741 31.823 0.142 0.000 1.002 176 V HN 0.722 nan 8.190 nan 0.000 0.424 177 K N 3.288 123.732 120.400 0.073 0.000 2.268 177 K HA 0.655 4.976 4.320 0.002 0.000 0.276 177 K C -0.981 175.687 176.600 0.113 0.000 1.080 177 K CA -0.296 56.040 56.287 0.082 0.000 0.910 177 K CB 1.671 34.209 32.500 0.064 0.000 1.163 177 K HN 0.500 nan 8.250 nan 0.000 0.465 178 V N 3.647 123.656 119.914 0.158 0.000 2.547 178 V HA 0.374 4.495 4.120 0.002 0.000 0.299 178 V C -0.259 176.022 176.094 0.311 0.000 1.040 178 V CA -0.757 61.673 62.300 0.218 0.000 0.913 178 V CB 1.743 33.697 31.823 0.219 0.000 0.992 178 V HN 0.617 nan 8.190 nan 0.000 0.449 179 K N 4.320 124.908 120.400 0.314 0.000 2.397 179 K HA 0.741 5.062 4.320 0.002 0.000 0.253 179 K C -1.479 175.348 176.600 0.378 0.000 0.932 179 K CA -0.442 55.994 56.287 0.248 0.000 0.795 179 K CB 1.780 34.349 32.500 0.115 0.000 1.159 179 K HN 0.614 nan 8.250 nan 0.000 0.424 180 F N -0.413 119.590 119.950 0.088 0.000 2.985 180 F HA 0.557 5.085 4.527 0.002 0.000 0.322 180 F C -1.276 174.579 175.800 0.092 0.000 1.187 180 F CA -1.113 56.946 58.000 0.099 0.000 0.910 180 F CB 0.894 39.981 39.000 0.146 0.000 1.411 180 F HN 0.294 nan 8.300 nan 0.000 0.492 181 D N -0.052 120.503 120.400 0.258 0.000 2.621 181 D HA 0.729 5.370 4.640 0.002 0.000 0.255 181 D C -1.201 175.260 176.300 0.269 0.000 1.122 181 D CA -0.413 53.670 54.000 0.138 0.000 1.096 181 D CB 2.183 43.052 40.800 0.115 0.000 1.282 181 D HN 0.485 nan 8.370 nan 0.000 0.619 182 V N 0.351 120.376 119.914 0.186 0.000 2.569 182 V HA 0.371 4.493 4.120 0.002 0.000 0.301 182 V C -0.143 176.042 176.094 0.150 0.000 1.044 182 V CA -1.058 61.382 62.300 0.233 0.000 0.874 182 V CB 1.326 33.307 31.823 0.264 0.000 1.002 182 V HN 0.700 nan 8.190 nan 0.000 0.424 183 T N 2.125 116.757 114.554 0.129 0.000 2.851 183 T HA 0.356 4.707 4.350 0.002 0.000 0.298 183 T C -2.431 172.316 174.700 0.080 0.000 0.977 183 T CA -1.975 60.176 62.100 0.085 0.000 1.126 183 T CB 1.053 69.960 68.868 0.064 0.000 0.916 183 T HN 0.433 nan 8.240 nan 0.000 0.529 184 P HA 0.074 nan 4.420 nan 0.000 0.219 184 P C 0.066 177.395 177.300 0.049 0.000 1.501 184 P CA 0.573 63.707 63.100 0.057 0.000 1.124 184 P CB -0.416 31.308 31.700 0.041 0.000 1.848 185 D N -0.936 119.498 120.400 0.057 0.000 3.360 185 D HA 0.013 4.654 4.640 0.002 0.000 0.383 185 D C 0.995 177.311 176.300 0.026 0.000 1.046 185 D CA 0.463 54.486 54.000 0.038 0.000 0.932 185 D CB -0.544 40.271 40.800 0.025 0.000 1.778 185 D HN 0.332 nan 8.370 nan 0.000 0.293 186 G N 1.132 109.958 108.800 0.044 0.000 2.475 186 G HA2 -0.299 3.662 3.960 0.002 0.000 0.209 186 G HA3 -0.299 3.662 3.960 0.002 0.000 0.209 186 G C 0.720 175.468 174.900 -0.254 0.000 1.127 186 G CA 0.049 45.116 45.100 -0.055 0.000 0.681 186 G HN 0.321 nan 8.290 nan 0.000 0.517 187 R N 0.293 120.724 120.500 -0.115 0.000 3.325 187 R HA 0.433 4.774 4.340 0.002 0.000 0.269 187 R C 0.275 176.571 176.300 -0.007 0.000 1.073 187 R CA 0.831 56.882 56.100 -0.081 0.000 1.142 187 R CB -0.339 29.953 30.300 -0.013 0.000 1.050 187 R HN 0.801 nan 8.270 nan 0.000 0.513 188 V N -0.998 118.959 119.914 0.071 0.000 3.130 188 V HA 0.462 4.583 4.120 0.002 0.000 0.310 188 V C -1.298 174.886 176.094 0.149 0.000 1.158 188 V CA -0.451 61.961 62.300 0.187 0.000 1.029 188 V CB 2.427 34.386 31.823 0.226 0.000 1.057 188 V HN 0.865 nan 8.190 nan 0.000 0.436 189 D N 1.258 121.781 120.400 0.204 0.000 2.713 189 D HA 0.341 4.982 4.640 0.002 0.000 0.306 189 D C -0.724 175.686 176.300 0.183 0.000 1.299 189 D CA -0.111 53.977 54.000 0.145 0.000 0.823 189 D CB 1.364 42.229 40.800 0.109 0.000 1.353 189 D HN 0.705 nan 8.370 nan 0.000 0.447 190 N N -0.290 118.486 118.700 0.128 0.000 2.714 190 N HA -0.139 4.602 4.740 0.002 0.000 0.253 190 N C -0.255 175.355 175.510 0.168 0.000 1.024 190 N CA 1.056 54.182 53.050 0.126 0.000 0.726 190 N CB -1.360 37.197 38.487 0.117 0.000 0.908 190 N HN 0.418 nan 8.380 nan 0.000 0.542 191 V N -1.880 118.114 119.914 0.133 0.000 2.529 191 V HA 0.303 4.424 4.120 0.002 0.000 0.292 191 V C 0.595 176.753 176.094 0.106 0.000 1.028 191 V CA 0.039 62.411 62.300 0.120 0.000 1.074 191 V CB 1.083 32.929 31.823 0.038 0.000 0.958 191 V HN 0.268 nan 8.190 nan 0.000 0.481 192 Q N 3.741 123.622 119.800 0.134 0.000 2.379 192 Q HA 0.637 4.978 4.340 0.002 0.000 0.278 192 Q C -1.685 174.378 176.000 0.106 0.000 1.068 192 Q CA -0.857 55.009 55.803 0.105 0.000 0.816 192 Q CB 2.928 31.728 28.738 0.104 0.000 1.387 192 Q HN 0.753 nan 8.270 nan 0.000 0.413 193 I N 2.502 123.120 120.570 0.080 0.000 2.359 193 I HA 0.154 4.325 4.170 0.002 0.000 0.284 193 I C 0.515 176.675 176.117 0.071 0.000 1.018 193 I CA 0.133 61.480 61.300 0.080 0.000 1.173 193 I CB 0.912 38.953 38.000 0.069 0.000 1.326 193 I HN 0.623 nan 8.210 nan 0.000 0.462 194 L N 2.576 123.844 121.223 0.076 0.000 1.890 194 L HA 0.043 4.384 4.340 0.002 0.000 0.219 194 L C 0.826 177.729 176.870 0.054 0.000 1.104 194 L CA 0.895 55.771 54.840 0.061 0.000 0.792 194 L CB -0.485 41.610 42.059 0.060 0.000 0.887 194 L HN 0.453 nan 8.230 nan 0.000 0.432 195 S N -1.156 114.577 115.700 0.054 0.000 2.638 195 S HA 0.738 5.209 4.470 0.002 0.000 0.298 195 S C -0.469 174.167 174.600 0.060 0.000 1.111 195 S CA -0.411 57.819 58.200 0.050 0.000 1.027 195 S CB 1.913 65.137 63.200 0.040 0.000 1.064 195 S HN 0.402 nan 8.310 nan 0.000 0.525 196 A N 2.360 125.217 122.820 0.063 0.000 2.771 196 A HA 0.418 4.739 4.320 0.002 0.000 0.301 196 A C -0.676 176.960 177.584 0.086 0.000 1.194 196 A CA -0.651 51.434 52.037 0.080 0.000 0.837 196 A CB 0.369 19.433 19.000 0.106 0.000 1.438 196 A HN 0.614 nan 8.150 nan 0.000 0.436 197 K N 3.770 124.211 120.400 0.068 0.000 2.227 197 K HA 0.556 4.877 4.320 0.002 0.000 0.280 197 K C -2.471 174.185 176.600 0.094 0.000 1.041 197 K CA -1.744 54.587 56.287 0.073 0.000 0.905 197 K CB 1.427 33.957 32.500 0.050 0.000 1.068 197 K HN 0.452 nan 8.250 nan 0.000 0.470 198 P HA 0.119 nan 4.420 nan 0.000 0.279 198 P C -0.324 177.058 177.300 0.138 0.000 1.276 198 P CA -0.399 62.780 63.100 0.132 0.000 0.801 198 P CB 0.913 32.695 31.700 0.137 0.000 1.127 199 A N 1.219 124.091 122.820 0.087 0.000 2.116 199 A HA -0.127 4.194 4.320 0.002 0.000 0.330 199 A C 0.823 178.444 177.584 0.061 0.000 1.457 199 A CA 0.573 52.650 52.037 0.066 0.000 0.991 199 A CB -1.699 17.324 19.000 0.038 0.000 1.198 199 A HN 0.731 nan 8.150 nan 0.000 0.544 200 N N -0.924 117.791 118.700 0.024 0.000 2.202 200 N HA 0.036 4.777 4.740 0.002 0.000 0.283 200 N C -0.090 175.384 175.510 -0.061 0.000 1.391 200 N CA 1.526 54.571 53.050 -0.008 0.000 0.910 200 N CB -0.175 38.298 38.487 -0.022 0.000 1.267 200 N HN 0.600 nan 8.380 nan 0.000 0.493 201 M N 2.435 121.976 119.600 -0.097 0.000 1.593 201 M HA 0.195 4.676 4.480 0.002 0.000 0.222 201 M C -0.354 175.561 176.300 -0.641 0.000 1.003 201 M CA 0.039 55.119 55.300 -0.366 0.000 0.905 201 M CB 0.304 32.667 32.600 -0.394 0.000 1.788 201 M HN 0.320 nan 8.290 nan 0.000 0.664 202 F N 0.068 119.936 119.950 -0.137 0.000 2.752 202 F HA 0.357 4.885 4.527 0.002 0.000 0.310 202 F C 1.522 177.271 175.800 -0.084 0.000 1.097 202 F CA -0.164 57.704 58.000 -0.220 0.000 1.238 202 F CB -0.081 38.692 39.000 -0.378 0.000 1.061 202 F HN -0.052 nan 8.300 nan 0.000 0.591 203 E N 1.008 121.282 120.200 0.122 0.000 2.059 203 E HA -0.323 4.028 4.350 0.002 0.000 0.237 203 E C 2.079 178.701 176.600 0.036 0.000 1.023 203 E CA 1.986 58.433 56.400 0.078 0.000 0.918 203 E CB -0.375 29.351 29.700 0.043 0.000 0.824 203 E HN 0.000 nan 8.360 nan 0.000 0.534 204 R N 0.928 121.426 120.500 -0.003 0.000 2.153 204 R HA -0.212 4.129 4.340 0.002 0.000 0.252 204 R C 1.997 178.282 176.300 -0.024 0.000 1.158 204 R CA 1.857 57.943 56.100 -0.023 0.000 0.975 204 R CB -0.499 29.778 30.300 -0.038 0.000 0.871 204 R HN 0.227 nan 8.270 nan 0.000 0.450 205 E N -0.450 119.742 120.200 -0.013 0.000 2.118 205 E HA -0.133 4.219 4.350 0.002 0.000 0.195 205 E C 1.933 178.558 176.600 0.042 0.000 0.992 205 E CA 1.515 57.921 56.400 0.011 0.000 0.804 205 E CB -0.118 29.586 29.700 0.008 0.000 0.741 205 E HN 0.257 nan 8.360 nan 0.000 0.458 206 V N 1.626 121.582 119.914 0.070 0.000 2.302 206 V HA -0.198 3.923 4.120 0.002 0.000 0.243 206 V C 2.321 178.331 176.094 -0.140 0.000 1.036 206 V CA 1.326 63.634 62.300 0.014 0.000 1.020 206 V CB -0.302 31.570 31.823 0.081 0.000 0.657 206 V HN 0.148 nan 8.190 nan 0.000 0.453 207 K N 0.596 120.938 120.400 -0.098 0.000 2.059 207 K HA -0.219 4.103 4.320 0.002 0.000 0.212 207 K C 1.840 178.333 176.600 -0.177 0.000 1.050 207 K CA 1.705 57.913 56.287 -0.133 0.000 0.927 207 K CB -0.845 31.614 32.500 -0.069 0.000 0.714 207 K HN 0.449 nan 8.250 nan 0.000 0.447 208 N N 0.708 119.328 118.700 -0.133 0.000 2.381 208 N HA -0.096 4.645 4.740 0.002 0.000 0.182 208 N C 1.627 177.019 175.510 -0.198 0.000 1.025 208 N CA 1.058 54.028 53.050 -0.133 0.000 0.888 208 N CB -0.054 38.384 38.487 -0.082 0.000 0.965 208 N HN 0.244 nan 8.380 nan 0.000 0.438 209 A N 0.673 123.333 122.820 -0.268 0.000 1.975 209 A HA 0.111 4.433 4.320 0.002 0.000 0.215 209 A C 1.789 178.890 177.584 -0.805 0.000 1.170 209 A CA 0.387 52.191 52.037 -0.389 0.000 0.656 209 A CB -0.127 18.693 19.000 -0.300 0.000 0.821 209 A HN 0.156 nan 8.150 nan 0.000 0.449 210 M N -0.403 118.644 119.600 -0.921 0.000 2.686 210 M HA 0.139 4.620 4.480 0.002 0.000 0.216 210 M C 1.313 177.298 176.300 -0.525 0.000 1.221 210 M CA 0.052 54.599 55.300 -1.256 0.000 0.992 210 M CB 0.008 31.987 32.600 -1.034 0.000 1.739 210 M HN 0.189 nan 8.290 nan 0.000 0.461 211 R N 1.045 121.316 120.500 -0.380 0.000 2.103 211 R HA 0.091 4.433 4.340 0.002 0.000 0.212 211 R C 1.861 178.100 176.300 -0.102 0.000 1.107 211 R CA 0.946 56.938 56.100 -0.179 0.000 1.025 211 R CB -0.205 30.011 30.300 -0.140 0.000 0.929 211 R HN 0.488 nan 8.270 nan 0.000 0.456 212 R N -0.642 119.795 120.500 -0.105 0.000 2.320 212 R HA 0.101 4.443 4.340 0.002 0.000 0.211 212 R C -0.139 176.219 176.300 0.096 0.000 0.931 212 R CA -0.350 55.743 56.100 -0.013 0.000 1.071 212 R CB -0.114 30.179 30.300 -0.011 0.000 1.025 212 R HN -0.079 nan 8.270 nan 0.000 0.495 213 W N 3.277 124.515 121.300 -0.105 0.000 2.148 213 W HA 0.123 4.784 4.660 0.001 0.000 0.347 213 W C 0.590 176.970 176.519 -0.232 0.000 1.288 213 W CA -0.303 56.958 57.345 -0.140 0.000 1.252 213 W CB 0.467 29.838 29.460 -0.148 0.000 1.156 213 W HN 0.228 nan 8.180 nan 0.000 0.580 214 R N 3.022 123.444 120.500 -0.130 0.000 2.736 214 R HA 0.332 4.674 4.340 0.002 0.000 0.250 214 R C -1.314 174.817 176.300 -0.281 0.000 1.098 214 R CA -0.672 55.234 56.100 -0.324 0.000 0.978 214 R CB 0.544 30.775 30.300 -0.115 0.000 1.263 214 R HN 0.441 nan 8.270 nan 0.000 0.460 215 Y N -0.416 119.888 120.300 0.005 0.000 2.531 215 Y HA 0.468 5.019 4.550 0.002 0.000 0.096 215 Y C -0.345 175.551 175.900 -0.007 0.000 0.947 215 Y CA -0.608 57.480 58.100 -0.019 0.000 1.822 215 Y CB 0.059 38.487 38.460 -0.054 0.000 1.139 215 Y HN 0.367 nan 8.280 nan 0.000 0.205 216 E N 3.165 123.687 120.200 0.537 0.000 2.014 216 E HA 0.379 4.731 4.350 0.002 0.000 0.275 216 E C -2.657 174.065 176.600 0.204 0.000 0.997 216 E CA -2.042 54.504 56.400 0.243 0.000 0.804 216 E CB 0.941 30.705 29.700 0.106 0.000 1.090 216 E HN 0.215 nan 8.360 nan 0.000 0.401 217 P HA 0.199 nan 4.420 nan 0.000 0.282 217 P C 0.591 177.929 177.300 0.063 0.000 1.274 217 P CA 0.163 63.311 63.100 0.080 0.000 0.770 217 P CB 1.035 32.764 31.700 0.049 0.000 0.867 218 G N 2.624 111.461 108.800 0.061 0.000 2.195 218 G HA2 -0.182 3.779 3.960 0.002 0.000 0.224 218 G HA3 -0.182 3.779 3.960 0.002 0.000 0.224 218 G C 0.387 175.310 174.900 0.038 0.000 0.990 218 G CA -0.330 44.795 45.100 0.043 0.000 0.639 218 G HN 0.484 nan 8.290 nan 0.000 0.514 219 K N 1.484 121.913 120.400 0.048 0.000 3.205 219 K HA 0.295 4.617 4.320 0.002 0.000 0.202 219 K C -1.972 174.647 176.600 0.032 0.000 1.160 219 K CA -0.967 55.336 56.287 0.026 0.000 0.995 219 K CB 1.666 34.170 32.500 0.008 0.000 1.041 219 K HN 0.471 nan 8.250 nan 0.000 0.507 220 P HA 0.322 nan 4.420 nan 0.000 0.275 220 P C 0.041 177.349 177.300 0.013 0.000 1.270 220 P CA -0.162 62.974 63.100 0.059 0.000 0.791 220 P CB 1.017 32.758 31.700 0.069 0.000 1.089 221 G N -1.129 107.675 108.800 0.006 0.000 2.733 221 G HA2 0.449 4.411 3.960 0.002 0.000 0.297 221 G HA3 0.449 4.411 3.960 0.002 0.000 0.297 221 G C -1.502 173.371 174.900 -0.044 0.000 1.452 221 G CA -0.401 44.678 45.100 -0.034 0.000 0.940 221 G HN 0.425 nan 8.290 nan 0.000 0.547 222 S N -0.574 115.099 115.700 -0.046 0.000 2.549 222 S HA 0.772 5.244 4.470 0.002 0.000 0.297 222 S C 0.634 175.185 174.600 -0.083 0.000 1.115 222 S CA 0.396 58.567 58.200 -0.048 0.000 1.059 222 S CB 1.609 64.799 63.200 -0.016 0.000 1.046 222 S HN 2.308 nan 8.310 nan 0.000 0.506 223 G N 2.191 110.929 108.800 -0.102 0.000 2.689 223 G HA2 -0.141 3.820 3.960 0.002 0.000 0.273 223 G HA3 -0.141 3.820 3.960 0.002 0.000 0.273 223 G C -0.461 174.333 174.900 -0.177 0.000 1.062 223 G CA -0.025 45.009 45.100 -0.109 0.000 1.279 223 G HN 1.018 nan 8.290 nan 0.000 0.547 224 I N -0.870 119.517 120.570 -0.307 0.000 2.548 224 I HA 0.743 4.914 4.170 0.002 0.000 0.287 224 I C 0.258 176.182 176.117 -0.323 0.000 1.103 224 I CA -1.672 59.412 61.300 -0.361 0.000 1.049 224 I CB 2.018 39.706 38.000 -0.520 0.000 1.232 224 I HN 0.477 nan 8.210 nan 0.000 0.429 225 V N 3.901 123.749 119.914 -0.110 0.000 2.567 225 V HA 0.573 4.695 4.120 0.002 0.000 0.289 225 V C 0.221 176.369 176.094 0.090 0.000 1.049 225 V CA 0.014 62.333 62.300 0.031 0.000 0.969 225 V CB 1.684 33.524 31.823 0.029 0.000 0.995 225 V HN 0.736 nan 8.190 nan 0.000 0.471 226 V N 2.275 122.311 119.914 0.203 0.000 2.939 226 V HA 0.321 4.442 4.120 0.002 0.000 0.228 226 V C 0.946 177.103 176.094 0.105 0.000 1.162 226 V CA 0.785 63.198 62.300 0.189 0.000 1.222 226 V CB -0.720 31.294 31.823 0.318 0.000 1.053 226 V HN 1.286 nan 8.190 nan 0.000 0.504 227 N N 0.990 119.754 118.700 0.106 0.000 2.400 227 N HA -0.149 4.593 4.740 0.002 0.000 0.278 227 N C -0.786 174.727 175.510 0.005 0.000 1.405 227 N CA 0.257 53.336 53.050 0.049 0.000 0.709 227 N CB -0.511 37.993 38.487 0.029 0.000 0.896 227 N HN 0.587 nan 8.380 nan 0.000 0.495 228 I N 0.021 120.575 120.570 -0.027 0.000 2.530 228 I HA 0.655 4.827 4.170 0.002 0.000 0.297 228 I C -0.790 175.188 176.117 -0.232 0.000 1.011 228 I CA -1.176 60.040 61.300 -0.141 0.000 1.107 228 I CB 1.592 39.479 38.000 -0.189 0.000 1.285 228 I HN 0.052 nan 8.210 nan 0.000 0.436 229 L N 5.292 126.332 121.223 -0.304 0.000 2.346 229 L HA 0.537 4.878 4.340 0.002 0.000 0.276 229 L C -0.767 175.816 176.870 -0.478 0.000 1.006 229 L CA -0.091 54.574 54.840 -0.291 0.000 0.817 229 L CB 1.438 43.402 42.059 -0.158 0.000 1.272 229 L HN 0.416 nan 8.230 nan 0.000 0.421 230 F N 2.043 121.762 119.950 -0.385 0.000 2.420 230 F HA 0.641 5.169 4.527 0.002 0.000 0.342 230 F C 0.374 176.010 175.800 -0.274 0.000 1.113 230 F CA -0.466 57.237 58.000 -0.494 0.000 1.059 230 F CB 1.417 39.984 39.000 -0.722 0.000 1.128 230 F HN 0.307 nan 8.300 nan 0.000 0.475 231 K N 2.720 123.075 120.400 -0.075 0.000 2.435 231 K HA 0.718 5.039 4.320 0.002 0.000 0.251 231 K C -1.523 175.239 176.600 0.270 0.000 0.954 231 K CA -0.772 55.576 56.287 0.102 0.000 0.820 231 K CB 2.131 34.647 32.500 0.027 0.000 1.292 231 K HN 0.407 nan 8.250 nan 0.000 0.436 232 I N 0.283 121.014 120.570 0.269 0.000 2.441 232 I HA 0.383 4.554 4.170 0.002 0.000 0.295 232 I C 1.108 177.309 176.117 0.139 0.000 0.994 232 I CA -0.625 60.826 61.300 0.251 0.000 1.144 232 I CB 1.068 39.185 38.000 0.195 0.000 1.314 232 I HN 0.528 nan 8.210 nan 0.000 0.445 233 N N 4.177 122.947 118.700 0.118 0.000 2.035 233 N HA -0.329 4.413 4.740 0.002 0.000 0.161 233 N C 1.445 176.992 175.510 0.061 0.000 0.770 233 N CA 3.453 56.549 53.050 0.076 0.000 0.860 233 N CB -0.365 38.159 38.487 0.062 0.000 0.952 233 N HN 1.139 nan 8.380 nan 0.000 1.060 234 G N -2.993 105.840 108.800 0.055 0.000 2.480 234 G HA2 -0.141 3.820 3.960 0.002 0.000 0.193 234 G HA3 -0.141 3.820 3.960 0.002 0.000 0.193 234 G C 0.169 175.089 174.900 0.034 0.000 1.004 234 G CA 0.543 45.669 45.100 0.044 0.000 0.696 234 G HN 0.599 nan 8.290 nan 0.000 0.478 235 T N 0.000 114.573 114.554 0.032 0.000 3.816 235 T HA 0.000 4.351 4.350 0.002 0.000 0.228 235 T CA 0.000 62.115 62.100 0.025 0.000 1.349 235 T CB 0.000 68.881 68.868 0.021 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658