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_D 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 0.000 176.383 176.300 0.138 0.000 0.000 158 R CA 0.000 55.999 56.100 -0.167 0.000 0.000 158 R CB 0.000 30.109 30.300 -0.318 0.000 0.000 159 N N 1.397 120.365 118.700 0.447 0.000 2.294 159 N HA 0.095 4.837 4.740 0.003 0.000 0.248 159 N C -0.684 175.062 175.510 0.393 0.000 1.300 159 N CA -0.107 53.153 53.050 0.349 0.000 0.925 159 N CB 0.577 39.210 38.487 0.243 0.000 1.188 159 N HN 0.520 nan 8.380 nan 0.000 0.512 160 Q N 0.383 120.294 119.800 0.185 0.000 2.342 160 Q HA 0.429 4.770 4.340 0.003 0.000 0.267 160 Q C -2.533 173.499 176.000 0.053 0.000 1.038 160 Q CA -1.936 53.935 55.803 0.114 0.000 0.832 160 Q CB 1.295 30.064 28.738 0.052 0.000 1.323 160 Q HN 0.416 nan 8.270 nan 0.000 0.448 161 P HA 0.026 nan 4.420 nan 0.000 0.276 161 P C -1.108 176.310 177.300 0.197 0.000 1.230 161 P CA -0.189 62.956 63.100 0.076 0.000 0.776 161 P CB 0.983 32.759 31.700 0.127 0.000 0.888 162 Q N 2.152 122.060 119.800 0.180 0.000 2.337 162 Q HA 0.054 4.396 4.340 0.003 0.000 0.270 162 Q C -0.858 175.348 176.000 0.344 0.000 1.002 162 Q CA 0.029 55.958 55.803 0.209 0.000 0.888 162 Q CB 0.007 28.817 28.738 0.120 0.000 1.222 162 Q HN 0.436 nan 8.270 nan 0.000 0.400 163 Y N 5.581 126.022 120.300 0.234 0.000 2.605 163 Y HA 0.126 4.677 4.550 0.002 0.000 0.336 163 Y C -1.750 174.161 175.900 0.019 0.000 1.111 163 Y CA -2.340 55.889 58.100 0.214 0.000 1.422 163 Y CB 0.691 39.282 38.460 0.218 0.000 1.193 163 Y HN 0.599 nan 8.280 nan 0.000 0.526 164 P HA -0.090 nan 4.420 nan 0.000 0.262 164 P C -0.063 177.133 177.300 -0.174 0.000 1.182 164 P CA 0.539 63.564 63.100 -0.125 0.000 0.761 164 P CB 1.017 32.449 31.700 -0.448 0.000 0.795 165 A N 5.667 128.404 122.820 -0.139 0.000 1.852 165 A HA -0.298 4.024 4.320 0.003 0.000 0.217 165 A C 2.191 179.664 177.584 -0.185 0.000 1.215 165 A CA 1.616 53.569 52.037 -0.140 0.000 0.641 165 A CB -0.973 17.967 19.000 -0.101 0.000 0.838 165 A HN 0.462 nan 8.150 nan 0.000 0.450 166 R N -0.735 119.653 120.500 -0.187 0.000 2.159 166 R HA -0.272 4.070 4.340 0.003 0.000 0.252 166 R C 2.424 178.596 176.300 -0.213 0.000 1.144 166 R CA 1.871 57.860 56.100 -0.184 0.000 0.961 166 R CB -1.221 28.963 30.300 -0.194 0.000 0.877 166 R HN 0.625 nan 8.270 nan 0.000 0.444 167 A N 0.649 123.290 122.820 -0.298 0.000 1.841 167 A HA -0.138 4.184 4.320 0.003 0.000 0.214 167 A C 2.011 179.373 177.584 -0.370 0.000 1.195 167 A CA 0.877 52.740 52.037 -0.289 0.000 0.611 167 A CB -0.474 18.350 19.000 -0.294 0.000 0.835 167 A HN 0.214 nan 8.150 nan 0.000 0.443 168 Q N -0.603 118.879 119.800 -0.530 0.000 2.528 168 Q HA -0.168 4.173 4.340 0.003 0.000 0.217 168 Q C 1.831 177.675 176.000 -0.260 0.000 0.988 168 Q CA 1.282 56.776 55.803 -0.515 0.000 0.900 168 Q CB -0.315 28.210 28.738 -0.354 0.000 0.947 168 Q HN 0.689 nan 8.270 nan 0.000 0.502 169 A N -1.138 121.562 122.820 -0.200 0.000 2.013 169 A HA 0.154 4.475 4.320 0.003 0.000 0.204 169 A C 1.554 179.081 177.584 -0.095 0.000 1.262 169 A CA -0.119 51.843 52.037 -0.124 0.000 0.800 169 A CB 0.207 19.143 19.000 -0.106 0.000 0.909 169 A HN 0.281 nan 8.150 nan 0.000 0.472 170 L N -0.566 120.597 121.223 -0.099 0.000 2.685 170 L HA 0.266 4.608 4.340 0.003 0.000 0.233 170 L C 0.370 177.217 176.870 -0.039 0.000 1.173 170 L CA -0.245 54.559 54.840 -0.060 0.000 0.961 170 L CB -0.126 41.901 42.059 -0.054 0.000 1.217 170 L HN 0.317 nan 8.230 nan 0.000 0.478 171 R N 1.558 122.024 120.500 -0.057 0.000 3.225 171 R HA -0.194 4.148 4.340 0.003 0.000 0.245 171 R C -0.195 176.125 176.300 0.033 0.000 0.928 171 R CA 0.609 56.698 56.100 -0.019 0.000 0.632 171 R CB -1.582 28.717 30.300 -0.001 0.000 1.038 171 R HN 0.575 nan 8.270 nan 0.000 0.461 172 I N -2.818 117.785 120.570 0.054 0.000 3.133 172 I HA 0.666 4.838 4.170 0.003 0.000 0.311 172 I C 0.130 176.421 176.117 0.289 0.000 1.072 172 I CA -0.859 60.522 61.300 0.135 0.000 1.015 172 I CB 2.184 40.251 38.000 0.111 0.000 1.233 172 I HN 0.163 nan 8.210 nan 0.000 0.473 173 E N 1.105 121.483 120.200 0.295 0.000 2.456 173 E HA 0.827 5.178 4.350 0.003 0.000 0.278 173 E C -0.984 175.711 176.600 0.159 0.000 1.034 173 E CA -1.246 55.344 56.400 0.317 0.000 0.846 173 E CB 2.133 31.965 29.700 0.221 0.000 1.460 173 E HN 1.066 nan 8.360 nan 0.000 0.463 174 G N -0.016 108.729 108.800 -0.092 0.000 2.441 174 G HA2 0.398 4.359 3.960 0.003 0.000 0.294 174 G HA3 0.398 4.359 3.960 0.003 0.000 0.294 174 G C -1.919 172.860 174.900 -0.203 0.000 1.393 174 G CA -0.590 44.425 45.100 -0.141 0.000 0.796 174 G HN 0.696 nan 8.290 nan 0.000 0.494 175 Q N -1.330 118.406 119.800 -0.106 0.000 2.399 175 Q HA 0.822 5.163 4.340 0.003 0.000 0.276 175 Q C -1.522 174.470 176.000 -0.014 0.000 1.098 175 Q CA -1.111 54.651 55.803 -0.068 0.000 0.827 175 Q CB 2.943 31.657 28.738 -0.039 0.000 1.386 175 Q HN 0.555 nan 8.270 nan 0.000 0.443 176 V N 1.179 121.103 119.914 0.016 0.000 2.623 176 V HA 0.395 4.516 4.120 0.003 0.000 0.304 176 V C -0.824 175.310 176.094 0.067 0.000 1.054 176 V CA -0.823 61.518 62.300 0.070 0.000 0.882 176 V CB 1.844 33.752 31.823 0.142 0.000 1.002 176 V HN 0.721 nan 8.190 nan 0.000 0.424 177 K N 3.295 123.739 120.400 0.074 0.000 2.268 177 K HA 0.656 4.978 4.320 0.003 0.000 0.276 177 K C -0.982 175.686 176.600 0.113 0.000 1.080 177 K CA -0.301 56.035 56.287 0.083 0.000 0.910 177 K CB 1.679 34.217 32.500 0.064 0.000 1.163 177 K HN 0.499 nan 8.250 nan 0.000 0.465 178 V N 3.671 123.680 119.914 0.159 0.000 2.547 178 V HA 0.372 4.494 4.120 0.003 0.000 0.299 178 V C -0.252 176.030 176.094 0.314 0.000 1.040 178 V CA -0.755 61.677 62.300 0.221 0.000 0.913 178 V CB 1.730 33.687 31.823 0.223 0.000 0.992 178 V HN 0.617 nan 8.190 nan 0.000 0.449 179 K N 4.363 124.952 120.400 0.315 0.000 2.397 179 K HA 0.744 5.065 4.320 0.003 0.000 0.253 179 K C -1.476 175.351 176.600 0.378 0.000 0.932 179 K CA -0.443 55.992 56.287 0.247 0.000 0.795 179 K CB 1.787 34.355 32.500 0.114 0.000 1.159 179 K HN 0.615 nan 8.250 nan 0.000 0.424 180 F N -0.418 119.585 119.950 0.088 0.000 2.985 180 F HA 0.555 5.083 4.527 0.003 0.000 0.322 180 F C -1.288 174.567 175.800 0.092 0.000 1.187 180 F CA -1.114 56.945 58.000 0.099 0.000 0.910 180 F CB 0.895 39.983 39.000 0.147 0.000 1.411 180 F HN 0.295 nan 8.300 nan 0.000 0.492 181 D N -0.041 120.515 120.400 0.260 0.000 2.621 181 D HA 0.729 5.371 4.640 0.003 0.000 0.255 181 D C -1.200 175.264 176.300 0.273 0.000 1.122 181 D CA -0.416 53.668 54.000 0.141 0.000 1.096 181 D CB 2.187 43.056 40.800 0.116 0.000 1.282 181 D HN 0.486 nan 8.370 nan 0.000 0.619 182 V N 0.346 120.373 119.914 0.188 0.000 2.569 182 V HA 0.374 4.496 4.120 0.003 0.000 0.301 182 V C -0.142 176.043 176.094 0.151 0.000 1.044 182 V CA -1.058 61.383 62.300 0.235 0.000 0.874 182 V CB 1.330 33.313 31.823 0.267 0.000 1.002 182 V HN 0.700 nan 8.190 nan 0.000 0.424 183 T N 2.123 116.755 114.554 0.130 0.000 2.832 183 T HA 0.356 4.708 4.350 0.003 0.000 0.296 183 T C -2.431 172.317 174.700 0.080 0.000 0.968 183 T CA -1.981 60.170 62.100 0.086 0.000 1.107 183 T CB 1.056 69.963 68.868 0.064 0.000 0.916 183 T HN 0.433 nan 8.240 nan 0.000 0.517 184 P HA 0.074 nan 4.420 nan 0.000 0.219 184 P C 0.067 177.396 177.300 0.049 0.000 1.501 184 P CA 0.571 63.705 63.100 0.057 0.000 1.124 184 P CB -0.418 31.307 31.700 0.041 0.000 1.848 185 D N -0.973 119.461 120.400 0.057 0.000 3.360 185 D HA 0.014 4.656 4.640 0.003 0.000 0.383 185 D C 1.000 177.315 176.300 0.026 0.000 1.046 185 D CA 0.460 54.483 54.000 0.038 0.000 0.932 185 D CB -0.536 40.279 40.800 0.024 0.000 1.778 185 D HN 0.331 nan 8.370 nan 0.000 0.293 186 G N 1.132 109.958 108.800 0.043 0.000 2.475 186 G HA2 -0.300 3.662 3.960 0.003 0.000 0.209 186 G HA3 -0.300 3.662 3.960 0.003 0.000 0.209 186 G C 0.725 175.472 174.900 -0.256 0.000 1.127 186 G CA 0.053 45.118 45.100 -0.057 0.000 0.681 186 G HN 0.322 nan 8.290 nan 0.000 0.517 187 R N 0.287 120.718 120.500 -0.115 0.000 3.325 187 R HA 0.434 4.775 4.340 0.003 0.000 0.269 187 R C 0.279 176.575 176.300 -0.006 0.000 1.073 187 R CA 0.828 56.879 56.100 -0.081 0.000 1.142 187 R CB -0.346 29.946 30.300 -0.013 0.000 1.050 187 R HN 0.801 nan 8.270 nan 0.000 0.513 188 V N -0.990 118.967 119.914 0.072 0.000 3.130 188 V HA 0.461 4.582 4.120 0.003 0.000 0.310 188 V C -1.296 174.888 176.094 0.149 0.000 1.158 188 V CA -0.452 61.961 62.300 0.188 0.000 1.029 188 V CB 2.424 34.382 31.823 0.226 0.000 1.057 188 V HN 0.863 nan 8.190 nan 0.000 0.436 189 D N 1.278 121.801 120.400 0.206 0.000 2.713 189 D HA 0.343 4.984 4.640 0.003 0.000 0.306 189 D C -0.721 175.690 176.300 0.184 0.000 1.299 189 D CA -0.112 53.976 54.000 0.146 0.000 0.823 189 D CB 1.373 42.239 40.800 0.109 0.000 1.353 189 D HN 0.706 nan 8.370 nan 0.000 0.447 190 N N -0.289 118.488 118.700 0.128 0.000 2.714 190 N HA -0.139 4.602 4.740 0.003 0.000 0.253 190 N C -0.256 175.356 175.510 0.169 0.000 1.024 190 N CA 1.054 54.181 53.050 0.127 0.000 0.726 190 N CB -1.361 37.196 38.487 0.118 0.000 0.908 190 N HN 0.417 nan 8.380 nan 0.000 0.542 191 V N -1.876 118.118 119.914 0.134 0.000 2.529 191 V HA 0.301 4.422 4.120 0.003 0.000 0.292 191 V C 0.594 176.752 176.094 0.107 0.000 1.028 191 V CA 0.040 62.413 62.300 0.121 0.000 1.074 191 V CB 1.075 32.921 31.823 0.038 0.000 0.958 191 V HN 0.269 nan 8.190 nan 0.000 0.481 192 Q N 3.759 123.640 119.800 0.136 0.000 2.379 192 Q HA 0.637 4.978 4.340 0.003 0.000 0.278 192 Q C -1.680 174.385 176.000 0.107 0.000 1.068 192 Q CA -0.858 55.009 55.803 0.106 0.000 0.816 192 Q CB 2.925 31.725 28.738 0.105 0.000 1.387 192 Q HN 0.754 nan 8.270 nan 0.000 0.413 193 I N 2.522 123.141 120.570 0.081 0.000 2.359 193 I HA 0.151 4.323 4.170 0.003 0.000 0.284 193 I C 0.523 176.683 176.117 0.072 0.000 1.018 193 I CA 0.138 61.486 61.300 0.080 0.000 1.173 193 I CB 0.878 38.920 38.000 0.069 0.000 1.326 193 I HN 0.621 nan 8.210 nan 0.000 0.462 194 L N 2.554 123.823 121.223 0.076 0.000 1.890 194 L HA 0.041 4.382 4.340 0.003 0.000 0.219 194 L C 0.829 177.731 176.870 0.055 0.000 1.104 194 L CA 0.894 55.771 54.840 0.061 0.000 0.792 194 L CB -0.485 41.611 42.059 0.060 0.000 0.887 194 L HN 0.451 nan 8.230 nan 0.000 0.432 195 S N -1.140 114.592 115.700 0.054 0.000 2.593 195 S HA 0.736 5.207 4.470 0.003 0.000 0.297 195 S C -0.462 174.174 174.600 0.059 0.000 1.112 195 S CA -0.412 57.818 58.200 0.050 0.000 1.043 195 S CB 1.908 65.132 63.200 0.040 0.000 1.054 195 S HN 0.404 nan 8.310 nan 0.000 0.516 196 A N 2.369 125.227 122.820 0.063 0.000 2.771 196 A HA 0.417 4.738 4.320 0.003 0.000 0.301 196 A C -0.672 176.964 177.584 0.086 0.000 1.194 196 A CA -0.651 51.434 52.037 0.080 0.000 0.837 196 A CB 0.364 19.427 19.000 0.105 0.000 1.438 196 A HN 0.615 nan 8.150 nan 0.000 0.436 197 K N 3.763 124.203 120.400 0.067 0.000 2.227 197 K HA 0.552 4.874 4.320 0.003 0.000 0.280 197 K C -2.468 174.189 176.600 0.094 0.000 1.041 197 K CA -1.744 54.587 56.287 0.073 0.000 0.905 197 K CB 1.422 33.952 32.500 0.050 0.000 1.068 197 K HN 0.452 nan 8.250 nan 0.000 0.470 198 P HA 0.116 nan 4.420 nan 0.000 0.279 198 P C -0.316 177.067 177.300 0.139 0.000 1.276 198 P CA -0.395 62.785 63.100 0.133 0.000 0.801 198 P CB 0.915 32.698 31.700 0.138 0.000 1.127 199 A N 1.247 124.119 122.820 0.087 0.000 2.116 199 A HA -0.125 4.196 4.320 0.003 0.000 0.330 199 A C 0.821 178.442 177.584 0.062 0.000 1.457 199 A CA 0.569 52.646 52.037 0.066 0.000 0.991 199 A CB -1.694 17.329 19.000 0.038 0.000 1.198 199 A HN 0.732 nan 8.150 nan 0.000 0.544 200 N N -0.926 117.789 118.700 0.025 0.000 2.202 200 N HA 0.034 4.776 4.740 0.003 0.000 0.283 200 N C -0.090 175.384 175.510 -0.060 0.000 1.391 200 N CA 1.538 54.583 53.050 -0.008 0.000 0.910 200 N CB -0.177 38.297 38.487 -0.022 0.000 1.267 200 N HN 0.602 nan 8.380 nan 0.000 0.493 201 M N 2.439 121.980 119.600 -0.097 0.000 1.593 201 M HA 0.191 4.673 4.480 0.003 0.000 0.222 201 M C -0.362 175.559 176.300 -0.633 0.000 1.003 201 M CA 0.034 55.117 55.300 -0.363 0.000 0.905 201 M CB 0.300 32.668 32.600 -0.386 0.000 1.788 201 M HN 0.321 nan 8.290 nan 0.000 0.664 202 F N 0.072 119.940 119.950 -0.137 0.000 2.752 202 F HA 0.357 4.886 4.527 0.002 0.000 0.310 202 F C 1.521 177.269 175.800 -0.086 0.000 1.097 202 F CA -0.166 57.701 58.000 -0.222 0.000 1.238 202 F CB -0.071 38.699 39.000 -0.384 0.000 1.061 202 F HN -0.052 nan 8.300 nan 0.000 0.591 203 E N 1.009 121.282 120.200 0.121 0.000 2.059 203 E HA -0.322 4.030 4.350 0.003 0.000 0.237 203 E C 2.081 178.702 176.600 0.036 0.000 1.023 203 E CA 1.972 58.419 56.400 0.078 0.000 0.918 203 E CB -0.373 29.353 29.700 0.043 0.000 0.824 203 E HN -0.001 nan 8.360 nan 0.000 0.534 204 R N 0.931 121.429 120.500 -0.003 0.000 2.153 204 R HA -0.213 4.129 4.340 0.003 0.000 0.252 204 R C 1.995 178.281 176.300 -0.024 0.000 1.158 204 R CA 1.856 57.943 56.100 -0.023 0.000 0.975 204 R CB -0.502 29.775 30.300 -0.038 0.000 0.871 204 R HN 0.227 nan 8.270 nan 0.000 0.450 205 E N -0.448 119.744 120.200 -0.014 0.000 2.118 205 E HA -0.133 4.219 4.350 0.003 0.000 0.195 205 E C 1.935 178.560 176.600 0.041 0.000 0.992 205 E CA 1.520 57.926 56.400 0.010 0.000 0.804 205 E CB -0.124 29.580 29.700 0.006 0.000 0.741 205 E HN 0.258 nan 8.360 nan 0.000 0.458 206 V N 1.628 121.584 119.914 0.070 0.000 2.302 206 V HA -0.199 3.922 4.120 0.003 0.000 0.243 206 V C 2.324 178.333 176.094 -0.141 0.000 1.036 206 V CA 1.329 63.638 62.300 0.014 0.000 1.020 206 V CB -0.301 31.572 31.823 0.082 0.000 0.657 206 V HN 0.148 nan 8.190 nan 0.000 0.453 207 K N 0.589 120.930 120.400 -0.098 0.000 2.059 207 K HA -0.217 4.104 4.320 0.003 0.000 0.212 207 K C 1.845 178.338 176.600 -0.178 0.000 1.050 207 K CA 1.706 57.913 56.287 -0.133 0.000 0.927 207 K CB -0.855 31.604 32.500 -0.069 0.000 0.714 207 K HN 0.448 nan 8.250 nan 0.000 0.447 208 N N 0.726 119.346 118.700 -0.134 0.000 2.381 208 N HA -0.100 4.641 4.740 0.003 0.000 0.182 208 N C 1.629 177.020 175.510 -0.199 0.000 1.025 208 N CA 1.072 54.042 53.050 -0.133 0.000 0.888 208 N CB -0.063 38.375 38.487 -0.082 0.000 0.965 208 N HN 0.245 nan 8.380 nan 0.000 0.438 209 A N 0.680 123.339 122.820 -0.268 0.000 1.975 209 A HA 0.109 4.431 4.320 0.003 0.000 0.215 209 A C 1.794 178.897 177.584 -0.802 0.000 1.170 209 A CA 0.393 52.197 52.037 -0.389 0.000 0.656 209 A CB -0.129 18.691 19.000 -0.300 0.000 0.821 209 A HN 0.158 nan 8.150 nan 0.000 0.449 210 M N -0.413 118.637 119.600 -0.917 0.000 2.652 210 M HA 0.138 4.620 4.480 0.003 0.000 0.226 210 M C 1.319 177.301 176.300 -0.529 0.000 1.244 210 M CA 0.051 54.600 55.300 -1.251 0.000 0.986 210 M CB 0.007 31.985 32.600 -1.037 0.000 1.666 210 M HN 0.189 nan 8.290 nan 0.000 0.460 211 R N 1.065 121.335 120.500 -0.383 0.000 2.103 211 R HA 0.089 4.431 4.340 0.003 0.000 0.212 211 R C 1.865 178.104 176.300 -0.103 0.000 1.107 211 R CA 0.955 56.947 56.100 -0.181 0.000 1.025 211 R CB -0.218 29.997 30.300 -0.141 0.000 0.929 211 R HN 0.488 nan 8.270 nan 0.000 0.456 212 R N -0.634 119.802 120.500 -0.106 0.000 2.320 212 R HA 0.100 4.442 4.340 0.003 0.000 0.211 212 R C -0.144 176.213 176.300 0.095 0.000 0.931 212 R CA -0.347 55.745 56.100 -0.013 0.000 1.071 212 R CB -0.117 30.177 30.300 -0.011 0.000 1.025 212 R HN -0.077 nan 8.270 nan 0.000 0.495 213 W N 3.273 124.510 121.300 -0.105 0.000 2.148 213 W HA 0.125 4.786 4.660 0.002 0.000 0.347 213 W C 0.587 176.966 176.519 -0.233 0.000 1.288 213 W CA -0.311 56.950 57.345 -0.140 0.000 1.252 213 W CB 0.471 29.842 29.460 -0.148 0.000 1.156 213 W HN 0.229 nan 8.180 nan 0.000 0.580 214 R N 3.045 123.467 120.500 -0.129 0.000 2.736 214 R HA 0.334 4.676 4.340 0.003 0.000 0.250 214 R C -1.316 174.814 176.300 -0.284 0.000 1.098 214 R CA -0.673 55.231 56.100 -0.326 0.000 0.978 214 R CB 0.549 30.780 30.300 -0.116 0.000 1.263 214 R HN 0.441 nan 8.270 nan 0.000 0.460 215 Y N -0.417 119.886 120.300 0.006 0.000 2.531 215 Y HA 0.468 5.019 4.550 0.002 0.000 0.096 215 Y C -0.342 175.554 175.900 -0.006 0.000 0.947 215 Y CA -0.612 57.477 58.100 -0.019 0.000 1.822 215 Y CB 0.058 38.485 38.460 -0.054 0.000 1.139 215 Y HN 0.366 nan 8.280 nan 0.000 0.205 216 E N 3.170 123.692 120.200 0.538 0.000 2.014 216 E HA 0.378 4.730 4.350 0.003 0.000 0.275 216 E C -2.654 174.069 176.600 0.204 0.000 0.997 216 E CA -2.036 54.510 56.400 0.244 0.000 0.804 216 E CB 0.933 30.698 29.700 0.109 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 0.592 177.929 177.300 0.063 0.000 1.274 217 P CA 0.164 63.312 63.100 0.080 0.000 0.770 217 P CB 1.038 32.767 31.700 0.049 0.000 0.867 218 G N 2.625 111.461 108.800 0.061 0.000 2.195 218 G HA2 -0.182 3.779 3.960 0.003 0.000 0.224 218 G HA3 -0.182 3.779 3.960 0.003 0.000 0.224 218 G C 0.390 175.313 174.900 0.038 0.000 0.990 218 G CA -0.328 44.797 45.100 0.043 0.000 0.639 218 G HN 0.484 nan 8.290 nan 0.000 0.514 219 K N 1.492 121.922 120.400 0.049 0.000 3.205 219 K HA 0.296 4.617 4.320 0.003 0.000 0.202 219 K C -1.969 174.651 176.600 0.033 0.000 1.160 219 K CA -0.972 55.331 56.287 0.027 0.000 0.995 219 K CB 1.655 34.160 32.500 0.009 0.000 1.041 219 K HN 0.471 nan 8.250 nan 0.000 0.507 220 P HA 0.318 nan 4.420 nan 0.000 0.275 220 P C 0.041 177.349 177.300 0.014 0.000 1.270 220 P CA -0.162 62.974 63.100 0.060 0.000 0.791 220 P CB 1.016 32.758 31.700 0.070 0.000 1.089 221 G N -1.121 107.684 108.800 0.007 0.000 2.733 221 G HA2 0.449 4.411 3.960 0.003 0.000 0.297 221 G HA3 0.449 4.411 3.960 0.003 0.000 0.297 221 G C -1.498 173.376 174.900 -0.043 0.000 1.452 221 G CA -0.399 44.680 45.100 -0.034 0.000 0.940 221 G HN 0.424 nan 8.290 nan 0.000 0.547 222 S N -0.569 115.104 115.700 -0.046 0.000 2.549 222 S HA 0.771 5.242 4.470 0.003 0.000 0.297 222 S C 0.637 175.187 174.600 -0.083 0.000 1.115 222 S CA 0.402 58.574 58.200 -0.048 0.000 1.059 222 S CB 1.604 64.795 63.200 -0.015 0.000 1.046 222 S HN 2.305 nan 8.310 nan 0.000 0.506 223 G N 2.200 110.938 108.800 -0.103 0.000 2.587 223 G HA2 -0.142 3.820 3.960 0.003 0.000 0.274 223 G HA3 -0.142 3.820 3.960 0.003 0.000 0.274 223 G C -0.459 174.334 174.900 -0.178 0.000 1.046 223 G CA -0.021 45.013 45.100 -0.110 0.000 1.308 223 G HN 1.018 nan 8.290 nan 0.000 0.529 224 I N -0.854 119.531 120.570 -0.308 0.000 2.548 224 I HA 0.742 4.913 4.170 0.003 0.000 0.287 224 I C 0.260 176.181 176.117 -0.327 0.000 1.103 224 I CA -1.669 59.413 61.300 -0.363 0.000 1.049 224 I CB 2.010 39.697 38.000 -0.522 0.000 1.232 224 I HN 0.477 nan 8.210 nan 0.000 0.429 225 V N 3.897 123.743 119.914 -0.113 0.000 2.644 225 V HA 0.575 4.696 4.120 0.003 0.000 0.295 225 V C 0.221 176.368 176.094 0.089 0.000 1.053 225 V CA 0.017 62.334 62.300 0.028 0.000 0.987 225 V CB 1.691 33.530 31.823 0.027 0.000 1.006 225 V HN 0.736 nan 8.190 nan 0.000 0.472 226 V N 2.232 122.268 119.914 0.202 0.000 2.939 226 V HA 0.321 4.443 4.120 0.003 0.000 0.228 226 V C 0.940 177.096 176.094 0.105 0.000 1.162 226 V CA 0.779 63.192 62.300 0.189 0.000 1.222 226 V CB -0.712 31.305 31.823 0.323 0.000 1.053 226 V HN 1.288 nan 8.190 nan 0.000 0.504 227 N N 0.997 119.760 118.700 0.106 0.000 2.400 227 N HA -0.150 4.592 4.740 0.003 0.000 0.278 227 N C -0.787 174.726 175.510 0.005 0.000 1.405 227 N CA 0.270 53.349 53.050 0.049 0.000 0.709 227 N CB -0.505 37.999 38.487 0.029 0.000 0.896 227 N HN 0.589 nan 8.380 nan 0.000 0.495 228 I N 0.021 120.574 120.570 -0.028 0.000 2.530 228 I HA 0.657 4.828 4.170 0.003 0.000 0.297 228 I C -0.814 175.163 176.117 -0.233 0.000 1.011 228 I CA -1.179 60.036 61.300 -0.143 0.000 1.107 228 I CB 1.598 39.484 38.000 -0.190 0.000 1.285 228 I HN 0.055 nan 8.210 nan 0.000 0.436 229 L N 5.278 126.317 121.223 -0.307 0.000 2.346 229 L HA 0.524 4.866 4.340 0.003 0.000 0.276 229 L C -0.794 175.787 176.870 -0.482 0.000 1.006 229 L CA -0.103 54.561 54.840 -0.293 0.000 0.817 229 L CB 1.425 43.389 42.059 -0.159 0.000 1.272 229 L HN 0.414 nan 8.230 nan 0.000 0.421 230 F N 2.254 121.972 119.950 -0.387 0.000 2.405 230 F HA 0.534 5.063 4.527 0.002 0.000 0.355 230 F C 0.472 176.108 175.800 -0.274 0.000 1.121 230 F CA -0.474 57.229 58.000 -0.496 0.000 1.112 230 F CB 0.959 39.525 39.000 -0.724 0.000 1.126 230 F HN 0.294 nan 8.300 nan 0.000 0.481 231 K N 3.331 123.681 120.400 -0.082 0.000 2.259 231 K HA 0.551 4.872 4.320 0.003 0.000 0.249 231 K C -0.048 176.689 176.600 0.227 0.000 0.942 231 K CA -0.726 55.602 56.287 0.068 0.000 0.816 231 K CB 2.702 35.207 32.500 0.007 0.000 1.155 231 K HN 0.557 nan 8.250 nan 0.000 0.428 232 I N 1.111 121.814 120.570 0.222 0.000 4.578 232 I HA 0.073 4.244 4.170 0.003 0.000 0.312 232 I C 0.519 176.710 176.117 0.124 0.000 1.224 232 I CA 0.745 62.178 61.300 0.221 0.000 1.318 232 I CB -0.138 37.993 38.000 0.219 0.000 1.388 232 I HN 0.749 nan 8.210 nan 0.000 0.461 233 N N 1.272 120.030 118.700 0.097 0.000 1.744 233 N HA -0.262 4.480 4.740 0.003 0.000 0.134 233 N C 0.975 176.517 175.510 0.055 0.000 0.214 233 N CA 3.196 56.284 53.050 0.064 0.000 1.374 233 N CB -1.466 37.050 38.487 0.049 0.000 1.222 233 N HN 0.672 nan 8.380 nan 0.000 0.502 234 G N -3.548 105.282 108.800 0.051 0.000 3.321 234 G HA2 0.436 4.397 3.960 0.003 0.000 0.169 234 G HA3 0.436 4.397 3.960 0.003 0.000 0.169 234 G C -0.470 174.455 174.900 0.043 0.000 1.153 234 G CA 0.260 45.386 45.100 0.042 0.000 1.007 234 G HN 0.367 nan 8.290 nan 0.000 0.668 235 T N 0.000 114.574 114.554 0.034 0.000 3.816 235 T HA 0.000 4.352 4.350 0.003 0.000 0.228 235 T CA 0.000 62.119 62.100 0.032 0.000 1.349 235 T CB 0.000 68.883 68.868 0.024 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658