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 3db4_1_A DATA FIRST_RESID 129 DATA SEQUENCE ETELXLYKVN EYVDARDTNX GAWFEAQVVR VTRXXXXXXX XXXXXXXXXX DATA SEQUENCE XEDVIYHVKY DDYPENGVVQ XNSRDVRARA RTIIKWQDLE VGQVVXLNYN DATA SEQUENCE PDNPKERGFW YDAEISRKRE TRTARELYAN VVLXDDSLND CRIIFVDEVF DATA SEQUENCE KIERP 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 129 E HA 0.000 nan 4.350 nan 0.000 0.291 129 E C 0.000 176.570 176.600 -0.050 0.000 1.382 129 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 129 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 130 T N 0.821 115.341 114.554 -0.057 0.000 2.926 130 T HA 0.364 4.715 4.350 0.003 0.000 0.307 130 T C 1.090 175.761 174.700 -0.048 0.000 1.059 130 T CA 0.883 62.947 62.100 -0.061 0.000 1.122 130 T CB 1.383 70.217 68.868 -0.056 0.000 0.972 130 T HN 0.419 nan 8.240 nan 0.000 0.545 131 E N 1.649 121.819 120.200 -0.050 0.000 2.514 131 E HA 0.426 4.778 4.350 0.003 0.000 0.215 131 E C 0.815 177.395 176.600 -0.034 0.000 0.946 131 E CA -0.139 56.232 56.400 -0.047 0.000 1.038 131 E CB -0.283 29.375 29.700 -0.070 0.000 1.069 131 E HN 0.782 nan 8.360 nan 0.000 0.503 135 Y N 2.867 123.285 120.300 0.196 0.000 2.331 135 Y HA 0.773 5.324 4.550 0.002 0.000 0.338 135 Y C 0.729 176.714 175.900 0.142 0.000 0.992 135 Y CA -0.401 57.734 58.100 0.059 0.000 1.121 135 Y CB 0.959 39.307 38.460 -0.186 0.000 1.184 135 Y HN 0.144 nan 8.280 nan 0.000 0.469 136 K N 1.817 122.331 120.400 0.189 0.000 2.154 136 K HA 0.560 4.882 4.320 0.003 0.000 0.264 136 K C -0.036 176.624 176.600 0.100 0.000 1.008 136 K CA -0.640 55.722 56.287 0.125 0.000 0.937 136 K CB 0.924 33.464 32.500 0.067 0.000 1.002 136 K HN 0.720 nan 8.250 nan 0.000 0.469 137 V N 2.143 122.102 119.914 0.074 0.000 2.644 137 V HA 0.043 4.165 4.120 0.003 0.000 0.305 137 V C 0.345 176.423 176.094 -0.027 0.000 1.053 137 V CA 1.726 64.044 62.300 0.031 0.000 1.186 137 V CB -0.890 30.943 31.823 0.016 0.000 0.895 137 V HN 1.151 nan 8.190 nan 0.000 0.490 138 N N 1.638 120.287 118.700 -0.085 0.000 2.962 138 N HA -0.180 4.562 4.740 0.003 0.000 0.206 138 N C 0.292 175.632 175.510 -0.284 0.000 0.907 138 N CA 1.450 54.391 53.050 -0.183 0.000 1.029 138 N CB -0.976 37.437 38.487 -0.123 0.000 1.009 138 N HN 0.941 nan 8.380 nan 0.000 0.587 139 E N 0.334 120.437 120.200 -0.162 0.000 2.384 139 E HA 0.058 4.410 4.350 0.003 0.000 0.266 139 E C -0.647 175.818 176.600 -0.224 0.000 1.012 139 E CA -0.234 56.090 56.400 -0.127 0.000 0.901 139 E CB 0.374 30.075 29.700 0.001 0.000 0.967 139 E HN 0.131 nan 8.360 nan 0.000 0.435 140 Y N 2.676 122.944 120.300 -0.054 0.000 2.319 140 Y HA 0.261 4.813 4.550 0.003 0.000 0.328 140 Y C 0.609 176.424 175.900 -0.141 0.000 1.133 140 Y CA -0.247 57.803 58.100 -0.083 0.000 1.265 140 Y CB 0.992 39.414 38.460 -0.064 0.000 1.218 140 Y HN 0.291 nan 8.280 nan 0.000 0.508 141 V N -1.386 118.513 119.914 -0.024 0.000 3.103 141 V HA 0.641 4.763 4.120 0.003 0.000 0.311 141 V C -1.301 174.734 176.094 -0.098 0.000 1.322 141 V CA -1.126 61.068 62.300 -0.177 0.000 1.063 141 V CB 2.367 33.967 31.823 -0.372 0.000 1.090 141 V HN 0.474 nan 8.190 nan 0.000 0.462 142 D N 1.081 121.416 120.400 -0.107 0.000 2.278 142 D HA 0.792 5.434 4.640 0.003 0.000 0.245 142 D C -0.449 176.028 176.300 0.295 0.000 1.052 142 D CA 0.206 54.258 54.000 0.086 0.000 0.834 142 D CB 1.863 42.663 40.800 -0.001 0.000 1.194 142 D HN 1.142 nan 8.370 nan 0.000 0.481 143 A N 2.642 125.652 122.820 0.317 0.000 2.343 143 A HA 0.526 4.848 4.320 0.003 0.000 0.316 143 A C -0.099 177.507 177.584 0.037 0.000 1.104 143 A CA -0.765 51.372 52.037 0.166 0.000 0.768 143 A CB 1.166 20.141 19.000 -0.042 0.000 1.213 143 A HN 0.451 nan 8.150 nan 0.000 0.456 144 R N 2.455 122.658 120.500 -0.495 0.000 2.210 144 R HA 0.098 4.440 4.340 0.003 0.000 0.338 144 R C -0.791 175.331 176.300 -0.296 0.000 1.062 144 R CA -0.404 55.178 56.100 -0.864 0.000 0.902 144 R CB 0.379 29.778 30.300 -1.502 0.000 1.050 144 R HN 0.810 nan 8.270 nan 0.000 0.461 145 D N 3.501 123.847 120.400 -0.090 0.000 2.368 145 D HA -0.042 4.600 4.640 0.003 0.000 0.268 145 D C 0.198 176.426 176.300 -0.121 0.000 1.298 145 D CA 0.429 54.391 54.000 -0.064 0.000 0.938 145 D CB 1.168 41.945 40.800 -0.040 0.000 1.101 145 D HN 0.535 nan 8.370 nan 0.000 0.509 146 T N 3.199 117.688 114.554 -0.109 0.000 2.915 146 T HA -0.121 4.230 4.350 0.003 0.000 0.269 146 T C 1.215 175.878 174.700 -0.062 0.000 1.071 146 T CA 0.221 62.267 62.100 -0.090 0.000 1.132 146 T CB -0.075 68.752 68.868 -0.068 0.000 0.878 146 T HN 0.520 nan 8.240 nan 0.000 0.479 150 A N -0.100 122.577 122.820 -0.239 0.000 2.295 150 A HA 0.742 5.064 4.320 0.003 0.000 0.318 150 A C -0.868 176.395 177.584 -0.535 0.000 1.134 150 A CA -0.571 51.120 52.037 -0.577 0.000 0.827 150 A CB 0.764 19.207 19.000 -0.928 0.000 1.136 150 A HN 0.282 nan 8.150 nan 0.000 0.493 151 W N 0.379 121.438 121.300 -0.401 0.000 2.417 151 W HA 0.628 5.290 4.660 0.003 0.000 0.317 151 W C -0.950 175.314 176.519 -0.425 0.000 1.121 151 W CA 0.131 57.335 57.345 -0.234 0.000 1.208 151 W CB 0.996 30.383 29.460 -0.122 0.000 1.253 151 W HN 0.435 nan 8.180 nan 0.000 0.533 152 F N 1.076 121.187 119.950 0.269 0.000 2.551 152 F HA 0.304 4.832 4.527 0.002 0.000 0.316 152 F C 0.129 176.066 175.800 0.229 0.000 1.089 152 F CA -1.548 56.608 58.000 0.260 0.000 0.915 152 F CB 1.488 40.654 39.000 0.275 0.000 1.186 152 F HN 0.165 nan 8.300 nan 0.000 0.456 153 E N 1.806 122.212 120.200 0.344 0.000 2.417 153 E HA 0.444 4.795 4.350 0.003 0.000 0.261 153 E C -0.447 176.293 176.600 0.233 0.000 1.000 153 E CA 0.125 56.639 56.400 0.190 0.000 0.919 153 E CB 0.470 30.233 29.700 0.105 0.000 0.955 153 E HN 0.659 nan 8.360 nan 0.000 0.455 154 A N 3.321 126.206 122.820 0.108 0.000 2.564 154 A HA 0.654 4.976 4.320 0.003 0.000 0.288 154 A C -1.253 176.336 177.584 0.009 0.000 1.164 154 A CA -0.761 51.268 52.037 -0.013 0.000 0.712 154 A CB 1.790 20.612 19.000 -0.297 0.000 1.303 154 A HN 0.531 nan 8.150 nan 0.000 0.418 155 Q N 0.185 119.941 119.800 -0.075 0.000 2.372 155 Q HA 0.593 4.935 4.340 0.003 0.000 0.273 155 Q C -1.754 174.149 176.000 -0.160 0.000 1.078 155 Q CA -0.678 55.027 55.803 -0.163 0.000 0.806 155 Q CB 2.245 30.823 28.738 -0.267 0.000 1.332 155 Q HN 0.595 nan 8.270 nan 0.000 0.435 156 V N 4.472 124.290 119.914 -0.159 0.000 2.439 156 V HA 0.045 4.167 4.120 0.003 0.000 0.271 156 V C 0.828 176.901 176.094 -0.035 0.000 1.040 156 V CA 0.107 62.373 62.300 -0.057 0.000 1.002 156 V CB 0.958 32.779 31.823 -0.003 0.000 1.000 156 V HN 0.797 nan 8.190 nan 0.000 0.477 157 V N 5.180 125.104 119.914 0.016 0.000 2.575 157 V HA 0.207 4.329 4.120 0.003 0.000 0.242 157 V C 0.980 177.084 176.094 0.016 0.000 1.045 157 V CA 1.118 63.424 62.300 0.010 0.000 1.065 157 V CB -0.063 31.777 31.823 0.028 0.000 0.717 157 V HN 0.802 nan 8.190 nan 0.000 0.467 158 R N -1.406 119.130 120.500 0.061 0.000 2.707 158 R HA 0.644 4.985 4.340 0.003 0.000 0.272 158 R C -1.920 174.422 176.300 0.070 0.000 1.011 158 R CA -0.392 55.692 56.100 -0.026 0.000 0.893 158 R CB 3.018 33.163 30.300 -0.259 0.000 1.233 158 R HN 0.011 nan 8.270 nan 0.000 0.464 159 V N 2.006 121.927 119.914 0.012 0.000 2.487 159 V HA 0.613 4.734 4.120 0.003 0.000 0.298 159 V C -0.936 175.116 176.094 -0.070 0.000 1.028 159 V CA 0.001 62.303 62.300 0.004 0.000 0.860 159 V CB 2.004 33.845 31.823 0.030 0.000 0.991 159 V HN 0.834 nan 8.190 nan 0.000 0.427 160 T N 5.419 119.934 114.554 -0.064 0.000 2.940 160 T HA 0.938 5.289 4.350 0.003 0.000 0.288 160 T C 0.132 174.787 174.700 -0.075 0.000 1.045 160 T CA -0.211 61.861 62.100 -0.048 0.000 1.018 160 T CB 1.670 70.567 68.868 0.048 0.000 1.151 160 T HN 1.056 nan 8.240 nan 0.000 0.529 181 D N 0.106 120.512 120.400 0.011 0.000 3.046 181 D HA -0.159 4.482 4.640 0.003 0.000 0.210 181 D C -0.457 175.818 176.300 -0.041 0.000 1.124 181 D CA 1.116 55.112 54.000 -0.007 0.000 0.986 181 D CB -0.570 40.226 40.800 -0.007 0.000 1.118 181 D HN 0.353 nan 8.370 nan 0.000 0.416 182 V N 1.134 121.002 119.914 -0.077 0.000 2.649 182 V HA 0.382 4.503 4.120 0.003 0.000 0.292 182 V C 1.005 176.971 176.094 -0.215 0.000 1.055 182 V CA -0.290 61.896 62.300 -0.191 0.000 1.023 182 V CB 1.580 33.210 31.823 -0.321 0.000 0.992 182 V HN 0.246 nan 8.190 nan 0.000 0.480 183 I N 4.654 125.095 120.570 -0.215 0.000 2.382 183 I HA 0.459 4.631 4.170 0.003 0.000 0.286 183 I C -1.194 174.853 176.117 -0.118 0.000 1.002 183 I CA -0.384 60.842 61.300 -0.122 0.000 1.135 183 I CB 0.896 38.876 38.000 -0.034 0.000 1.288 183 I HN 0.516 nan 8.210 nan 0.000 0.448 184 Y N 6.346 126.694 120.300 0.079 0.000 2.308 184 Y HA 0.381 4.933 4.550 0.003 0.000 0.329 184 Y C 0.221 176.151 175.900 0.050 0.000 1.111 184 Y CA -0.236 57.928 58.100 0.107 0.000 1.179 184 Y CB 0.788 39.294 38.460 0.077 0.000 1.201 184 Y HN 0.424 nan 8.280 nan 0.000 0.483 185 H N 2.545 121.702 119.070 0.144 0.000 2.519 185 H HA 0.524 5.082 4.556 0.003 0.000 0.316 185 H C -0.968 174.375 175.328 0.025 0.000 1.065 185 H CA -0.564 55.519 56.048 0.059 0.000 1.264 185 H CB 1.659 31.440 29.762 0.030 0.000 1.413 185 H HN 0.359 nan 8.280 nan 0.000 0.465 186 V N 4.474 124.407 119.914 0.031 0.000 2.789 186 V HA 0.216 4.338 4.120 0.003 0.000 0.311 186 V C -0.559 175.449 176.094 -0.144 0.000 1.073 186 V CA -0.890 61.354 62.300 -0.092 0.000 0.921 186 V CB 2.613 34.321 31.823 -0.192 0.000 1.009 186 V HN 0.743 nan 8.190 nan 0.000 0.426 187 K N 3.361 123.671 120.400 -0.151 0.000 2.259 187 K HA 0.653 4.975 4.320 0.003 0.000 0.252 187 K C -1.691 174.822 176.600 -0.146 0.000 0.936 187 K CA -0.754 55.478 56.287 -0.092 0.000 0.810 187 K CB 1.749 34.253 32.500 0.007 0.000 1.143 187 K HN 0.453 nan 8.250 nan 0.000 0.427 188 Y N 2.058 122.403 120.300 0.074 0.000 2.336 188 Y HA 0.031 4.582 4.550 0.002 0.000 0.335 188 Y C 0.791 176.775 175.900 0.141 0.000 1.046 188 Y CA -0.154 58.025 58.100 0.131 0.000 1.198 188 Y CB 1.189 39.745 38.460 0.160 0.000 1.182 188 Y HN 0.761 nan 8.280 nan 0.000 0.502 189 D N 0.994 121.562 120.400 0.281 0.000 2.116 189 D HA -0.188 4.454 4.640 0.003 0.000 0.193 189 D C 0.773 177.138 176.300 0.107 0.000 0.998 189 D CA 1.789 55.898 54.000 0.181 0.000 0.836 189 D CB 0.070 40.963 40.800 0.155 0.000 0.951 189 D HN 0.625 nan 8.370 nan 0.000 0.449 190 D N -1.381 119.066 120.400 0.078 0.000 2.363 190 D HA 0.016 4.658 4.640 0.003 0.000 0.214 190 D C -0.236 175.739 176.300 -0.541 0.000 1.093 190 D CA 0.026 53.883 54.000 -0.238 0.000 0.837 190 D CB 0.343 40.936 40.800 -0.346 0.000 0.948 190 D HN 0.329 nan 8.370 nan 0.000 0.507 191 Y N 0.364 120.701 120.300 0.061 0.000 2.511 191 Y HA 0.230 4.782 4.550 0.004 0.000 0.356 191 Y C -1.720 174.201 175.900 0.034 0.000 1.002 191 Y CA -1.652 56.439 58.100 -0.016 0.000 1.127 191 Y CB 1.385 39.726 38.460 -0.198 0.000 1.137 191 Y HN -0.133 nan 8.280 nan 0.000 0.652 192 P HA -0.191 nan 4.420 nan 0.000 0.226 192 P C 1.093 178.443 177.300 0.083 0.000 1.153 192 P CA 1.358 64.518 63.100 0.100 0.000 0.777 192 P CB 0.448 32.182 31.700 0.056 0.000 0.794 193 E N 0.227 120.470 120.200 0.072 0.000 2.338 193 E HA -0.160 4.192 4.350 0.003 0.000 0.197 193 E C 0.991 177.610 176.600 0.033 0.000 1.007 193 E CA 0.864 57.291 56.400 0.045 0.000 0.849 193 E CB -1.057 28.663 29.700 0.034 0.000 0.774 193 E HN 0.181 nan 8.360 nan 0.000 0.506 194 N N 1.248 119.979 118.700 0.050 0.000 2.457 194 N HA 0.035 4.777 4.740 0.003 0.000 0.180 194 N C 1.067 176.623 175.510 0.077 0.000 1.050 194 N CA 1.101 54.165 53.050 0.024 0.000 0.906 194 N CB 0.137 38.614 38.487 -0.016 0.000 0.968 194 N HN 0.451 nan 8.380 nan 0.000 0.445 195 G N -0.181 108.673 108.800 0.090 0.000 2.601 195 G HA2 -0.289 3.672 3.960 0.003 0.000 0.252 195 G HA3 -0.289 3.672 3.960 0.003 0.000 0.252 195 G C -0.523 174.432 174.900 0.091 0.000 1.294 195 G CA -0.109 45.036 45.100 0.075 0.000 0.912 195 G HN 0.094 nan 8.290 nan 0.000 0.574 196 V N 0.388 120.342 119.914 0.066 0.000 2.432 196 V HA 0.524 4.646 4.120 0.003 0.000 0.275 196 V C 0.651 176.767 176.094 0.035 0.000 1.043 196 V CA -0.400 61.935 62.300 0.058 0.000 0.925 196 V CB 1.175 33.046 31.823 0.080 0.000 0.985 196 V HN 0.846 nan 8.190 nan 0.000 0.466 197 V N 5.349 125.267 119.914 0.008 0.000 2.495 197 V HA 0.404 4.525 4.120 0.003 0.000 0.298 197 V C 0.097 176.124 176.094 -0.113 0.000 1.031 197 V CA -0.725 61.564 62.300 -0.019 0.000 0.871 197 V CB 1.637 33.505 31.823 0.074 0.000 0.988 197 V HN 0.913 nan 8.190 nan 0.000 0.432 201 S N 1.238 117.081 115.700 0.238 0.000 2.440 201 S HA -0.135 4.337 4.470 0.003 0.000 0.238 201 S C 1.671 176.469 174.600 0.331 0.000 1.010 201 S CA 1.771 60.208 58.200 0.395 0.000 0.972 201 S CB -0.058 63.308 63.200 0.277 0.000 0.774 201 S HN 0.629 nan 8.310 nan 0.000 0.501 202 R N -0.349 120.288 120.500 0.229 0.000 2.210 202 R HA 0.171 4.513 4.340 0.003 0.000 0.203 202 R C 0.633 177.093 176.300 0.267 0.000 1.010 202 R CA 1.054 57.288 56.100 0.224 0.000 1.008 202 R CB -0.342 30.054 30.300 0.160 0.000 0.923 202 R HN 0.208 nan 8.270 nan 0.000 0.469 203 D N 1.313 121.825 120.400 0.187 0.000 2.340 203 D HA 0.051 4.692 4.640 0.003 0.000 0.220 203 D C -0.168 176.218 176.300 0.142 0.000 1.039 203 D CA 0.351 54.386 54.000 0.058 0.000 0.866 203 D CB 0.995 41.764 40.800 -0.051 0.000 0.913 203 D HN 0.100 nan 8.370 nan 0.000 0.523 204 V N 0.354 120.423 119.914 0.258 0.000 2.709 204 V HA 0.708 4.830 4.120 0.003 0.000 0.308 204 V C -1.115 174.988 176.094 0.014 0.000 1.062 204 V CA -0.789 61.592 62.300 0.136 0.000 0.901 204 V CB 2.380 34.097 31.823 -0.176 0.000 1.003 204 V HN 0.126 nan 8.190 nan 0.000 0.425 205 R N 4.913 125.281 120.500 -0.220 0.000 2.795 205 R HA 0.880 5.222 4.340 0.003 0.000 0.268 205 R C -0.465 175.457 176.300 -0.629 0.000 1.041 205 R CA -0.396 55.457 56.100 -0.412 0.000 0.927 205 R CB 1.582 31.747 30.300 -0.224 0.000 1.235 205 R HN 1.248 nan 8.270 nan 0.000 0.463 206 A N 1.547 124.117 122.820 -0.416 0.000 2.531 206 A HA 0.148 4.470 4.320 0.003 0.000 0.236 206 A C 0.203 177.638 177.584 -0.249 0.000 1.062 206 A CA -0.107 51.776 52.037 -0.256 0.000 0.760 206 A CB 0.080 19.069 19.000 -0.017 0.000 0.995 206 A HN 0.711 nan 8.150 nan 0.000 0.501 207 R N 1.563 121.939 120.500 -0.205 0.000 2.585 207 R HA 0.280 4.621 4.340 0.003 0.000 0.275 207 R C 0.513 176.663 176.300 -0.250 0.000 1.018 207 R CA 0.484 56.452 56.100 -0.220 0.000 1.072 207 R CB 0.209 30.414 30.300 -0.158 0.000 0.953 207 R HN 0.902 nan 8.270 nan 0.000 0.419 208 A N 3.966 126.556 122.820 -0.384 0.000 2.511 208 A HA 0.091 4.413 4.320 0.003 0.000 0.242 208 A C 0.678 178.098 177.584 -0.273 0.000 1.069 208 A CA 0.073 51.858 52.037 -0.421 0.000 0.763 208 A CB 0.175 18.655 19.000 -0.867 0.000 1.001 208 A HN 1.052 nan 8.150 nan 0.000 0.498 209 R N 0.410 120.907 120.500 -0.005 0.000 2.612 209 R HA 0.160 4.501 4.340 0.003 0.000 0.260 209 R C -0.525 175.893 176.300 0.197 0.000 0.943 209 R CA 0.292 56.448 56.100 0.094 0.000 1.036 209 R CB 0.296 30.604 30.300 0.013 0.000 1.520 209 R HN 0.465 nan 8.270 nan 0.000 0.563 210 T N 2.615 117.300 114.554 0.219 0.000 2.770 210 T HA 0.451 4.802 4.350 0.003 0.000 0.283 210 T C -0.362 174.344 174.700 0.009 0.000 0.988 210 T CA -0.566 61.592 62.100 0.096 0.000 0.957 210 T CB 1.881 70.780 68.868 0.052 0.000 0.930 210 T HN 0.030 nan 8.240 nan 0.000 0.443 211 I N 3.931 124.404 120.570 -0.161 0.000 2.371 211 I HA 0.283 4.455 4.170 0.003 0.000 0.290 211 I C 0.375 176.422 176.117 -0.118 0.000 1.028 211 I CA -0.612 60.512 61.300 -0.293 0.000 1.345 211 I CB 0.812 38.620 38.000 -0.320 0.000 1.407 211 I HN 0.605 nan 8.210 nan 0.000 0.501 212 I N 6.979 127.500 120.570 -0.082 0.000 2.322 212 I HA 0.129 4.300 4.170 0.003 0.000 0.292 212 I C 0.769 176.880 176.117 -0.010 0.000 1.060 212 I CA -0.518 60.764 61.300 -0.030 0.000 1.309 212 I CB 0.154 38.148 38.000 -0.010 0.000 1.415 212 I HN 0.422 nan 8.210 nan 0.000 0.492 213 K N 5.507 125.908 120.400 0.002 0.000 2.440 213 K HA -0.105 4.216 4.320 0.003 0.000 0.270 213 K C 1.047 177.703 176.600 0.093 0.000 0.980 213 K CA -0.162 56.157 56.287 0.052 0.000 0.953 213 K CB 0.906 33.434 32.500 0.046 0.000 0.925 213 K HN 0.711 nan 8.250 nan 0.000 0.497 214 W N 2.576 123.867 121.300 -0.015 0.000 2.325 214 W HA -0.313 4.349 4.660 0.003 0.000 0.299 214 W C 1.041 177.557 176.519 -0.005 0.000 1.215 214 W CA 1.814 59.154 57.345 -0.009 0.000 1.244 214 W CB 0.007 29.462 29.460 -0.010 0.000 1.140 214 W HN 0.666 nan 8.180 nan 0.000 0.523 215 Q N 0.396 120.170 119.800 -0.043 0.000 2.124 215 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 215 Q C 1.558 177.443 176.000 -0.191 0.000 0.977 215 Q CA 2.092 57.810 55.803 -0.142 0.000 0.850 215 Q CB -0.676 28.065 28.738 0.006 0.000 0.901 215 Q HN 0.167 nan 8.270 nan 0.000 0.429 216 D N -0.324 120.002 120.400 -0.124 0.000 2.349 216 D HA 0.061 4.703 4.640 0.003 0.000 0.215 216 D C -0.142 176.079 176.300 -0.130 0.000 1.016 216 D CA 0.146 54.085 54.000 -0.102 0.000 0.870 216 D CB 0.210 40.979 40.800 -0.051 0.000 0.917 216 D HN 0.223 nan 8.370 nan 0.000 0.524 217 L N 1.459 122.562 121.223 -0.201 0.000 2.455 217 L HA 0.121 4.462 4.340 0.003 0.000 0.272 217 L C 0.482 177.218 176.870 -0.224 0.000 1.174 217 L CA 0.569 55.288 54.840 -0.202 0.000 0.869 217 L CB 0.513 42.420 42.059 -0.253 0.000 1.130 217 L HN -0.224 nan 8.230 nan 0.000 0.474 218 E N 1.732 121.850 120.200 -0.136 0.000 2.317 218 E HA 0.328 4.680 4.350 0.003 0.000 0.270 218 E C -1.127 175.429 176.600 -0.073 0.000 0.885 218 E CA -0.952 55.381 56.400 -0.112 0.000 0.760 218 E CB 2.674 32.327 29.700 -0.079 0.000 1.227 218 E HN 0.188 nan 8.360 nan 0.000 0.434 219 V N 2.420 122.296 119.914 -0.062 0.000 2.509 219 V HA 0.206 4.327 4.120 0.003 0.000 0.297 219 V C 1.300 177.383 176.094 -0.018 0.000 1.014 219 V CA 1.979 64.260 62.300 -0.031 0.000 1.127 219 V CB 0.148 31.956 31.823 -0.024 0.000 0.925 219 V HN 1.086 nan 8.190 nan 0.000 0.480 220 G N 3.484 112.280 108.800 -0.006 0.000 2.218 220 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 220 G HA3 -0.181 3.781 3.960 0.003 0.000 0.216 220 G C 0.147 175.051 174.900 0.006 0.000 0.994 220 G CA -0.106 44.995 45.100 0.001 0.000 0.637 220 G HN 0.629 nan 8.290 nan 0.000 0.505 221 Q N 0.672 120.474 119.800 0.002 0.000 2.364 221 Q HA 0.440 4.781 4.340 0.003 0.000 0.267 221 Q C 0.632 176.648 176.000 0.026 0.000 0.999 221 Q CA 0.384 56.193 55.803 0.010 0.000 0.886 221 Q CB 1.914 30.653 28.738 0.002 0.000 1.243 221 Q HN 0.871 nan 8.270 nan 0.000 0.415 222 V N 0.836 120.770 119.914 0.033 0.000 2.383 222 V HA 0.662 4.784 4.120 0.003 0.000 0.275 222 V C 0.000 176.127 176.094 0.055 0.000 1.036 222 V CA -0.586 61.744 62.300 0.050 0.000 0.889 222 V CB 0.617 32.473 31.823 0.055 0.000 0.985 222 V HN 0.569 nan 8.190 nan 0.000 0.459 226 N N 0.603 119.140 118.700 -0.271 0.000 2.434 226 N HA 0.491 5.232 4.740 0.003 0.000 0.272 226 N C -1.878 173.678 175.510 0.076 0.000 1.040 226 N CA 0.042 52.733 53.050 -0.599 0.000 0.956 226 N CB 0.941 38.766 38.487 -1.104 0.000 1.108 226 N HN 0.725 nan 8.380 nan 0.000 0.481 227 Y N 2.572 122.873 120.300 0.002 0.000 2.597 227 Y HA 0.352 4.904 4.550 0.003 0.000 0.340 227 Y C -1.295 174.700 175.900 0.158 0.000 1.097 227 Y CA -1.046 57.130 58.100 0.127 0.000 1.037 227 Y CB 1.487 40.016 38.460 0.116 0.000 1.305 227 Y HN 0.424 nan 8.280 nan 0.000 0.463 228 N N 5.072 123.379 118.700 -0.654 0.000 2.664 228 N HA 0.324 5.065 4.740 0.003 0.000 0.257 228 N C -2.590 172.545 175.510 -0.624 0.000 1.108 228 N CA -2.095 50.711 53.050 -0.406 0.000 0.822 228 N CB 2.015 40.360 38.487 -0.237 0.000 1.199 228 N HN 0.342 nan 8.380 nan 0.000 0.529 229 P HA -0.115 nan 4.420 nan 0.000 0.216 229 P C 0.654 177.893 177.300 -0.101 0.000 1.154 229 P CA 1.218 64.221 63.100 -0.161 0.000 0.865 229 P CB 0.520 32.204 31.700 -0.028 0.000 0.789 230 D N -1.035 119.326 120.400 -0.064 0.000 2.183 230 D HA -0.021 4.621 4.640 0.003 0.000 0.203 230 D C 0.513 176.784 176.300 -0.050 0.000 0.969 230 D CA 1.036 55.020 54.000 -0.027 0.000 0.842 230 D CB -0.265 40.541 40.800 0.009 0.000 0.957 230 D HN 0.439 nan 8.370 nan 0.000 0.484 231 N N -0.203 118.440 118.700 -0.096 0.000 2.653 231 N HA 0.166 4.908 4.740 0.003 0.000 0.261 231 N C -2.746 172.666 175.510 -0.162 0.000 1.216 231 N CA -1.200 51.795 53.050 -0.093 0.000 0.784 231 N CB 2.141 40.596 38.487 -0.054 0.000 1.327 231 N HN -0.265 nan 8.380 nan 0.000 0.539 232 P HA -0.094 nan 4.420 nan 0.000 0.226 232 P C 1.154 178.370 177.300 -0.140 0.000 1.146 232 P CA 1.006 63.941 63.100 -0.275 0.000 0.773 232 P CB 0.369 32.035 31.700 -0.056 0.000 0.772 233 K N -0.862 119.483 120.400 -0.091 0.000 2.366 233 K HA -0.016 4.306 4.320 0.003 0.000 0.198 233 K C 0.663 177.236 176.600 -0.045 0.000 1.044 233 K CA 0.626 56.869 56.287 -0.074 0.000 0.973 233 K CB 0.252 32.721 32.500 -0.052 0.000 0.767 233 K HN 0.164 nan 8.250 nan 0.000 0.475 234 E N 0.391 120.579 120.200 -0.019 0.000 2.243 234 E HA 0.150 4.502 4.350 0.003 0.000 0.260 234 E C -0.713 175.980 176.600 0.155 0.000 0.985 234 E CA -0.831 55.600 56.400 0.053 0.000 0.858 234 E CB 0.963 30.655 29.700 -0.012 0.000 1.210 234 E HN -0.045 nan 8.360 nan 0.000 0.411 235 R N -0.332 120.238 120.500 0.117 0.000 2.537 235 R HA 0.323 4.664 4.340 0.003 0.000 0.280 235 R C 0.412 176.556 176.300 -0.260 0.000 1.058 235 R CA 0.737 56.730 56.100 -0.178 0.000 1.057 235 R CB 0.207 30.311 30.300 -0.327 0.000 0.973 235 R HN 0.638 nan 8.270 nan 0.000 0.438 236 G N 2.203 110.778 108.800 -0.375 0.000 3.382 236 G HA2 0.348 4.310 3.960 0.003 0.000 0.183 236 G HA3 0.348 4.310 3.960 0.003 0.000 0.183 236 G C -1.260 173.184 174.900 -0.761 0.000 1.246 236 G CA -0.398 44.423 45.100 -0.465 0.000 0.828 236 G HN 0.404 nan 8.290 nan 0.000 0.728 237 F N -1.125 118.713 119.950 -0.187 0.000 2.598 237 F HA 0.573 5.102 4.527 0.004 0.000 0.327 237 F C -1.080 174.346 175.800 -0.623 0.000 1.057 237 F CA -0.891 56.860 58.000 -0.415 0.000 0.957 237 F CB 1.621 40.364 39.000 -0.427 0.000 1.278 237 F HN 0.289 nan 8.300 nan 0.000 0.484 238 W N 2.333 123.542 121.300 -0.152 0.000 2.497 238 W HA 0.384 5.046 4.660 0.002 0.000 0.354 238 W C -1.099 175.329 176.519 -0.151 0.000 1.111 238 W CA -0.383 56.907 57.345 -0.091 0.000 1.510 238 W CB -0.542 28.865 29.460 -0.088 0.000 1.466 238 W HN 0.208 nan 8.180 nan 0.000 0.409 239 Y N 1.581 122.074 120.300 0.321 0.000 2.419 239 Y HA 0.258 4.809 4.550 0.002 0.000 0.328 239 Y C 0.728 176.823 175.900 0.325 0.000 1.162 239 Y CA -1.086 57.206 58.100 0.320 0.000 1.174 239 Y CB 0.828 39.421 38.460 0.221 0.000 1.228 239 Y HN 0.142 nan 8.280 nan 0.000 0.473 240 D N 1.146 121.852 120.400 0.509 0.000 2.372 240 D HA 0.527 5.169 4.640 0.003 0.000 0.243 240 D C -0.688 175.760 176.300 0.246 0.000 1.121 240 D CA 0.321 54.522 54.000 0.334 0.000 0.898 240 D CB 1.079 42.081 40.800 0.337 0.000 1.202 240 D HN 0.678 nan 8.370 nan 0.000 0.428 241 A N 1.566 124.487 122.820 0.167 0.000 2.574 241 A HA 0.444 4.765 4.320 0.003 0.000 0.297 241 A C -0.874 176.754 177.584 0.073 0.000 1.062 241 A CA -0.763 51.333 52.037 0.098 0.000 0.686 241 A CB 1.388 20.428 19.000 0.067 0.000 1.285 241 A HN 0.477 nan 8.150 nan 0.000 0.403 242 E N 1.888 122.117 120.200 0.047 0.000 2.115 242 E HA 0.478 4.830 4.350 0.003 0.000 0.282 242 E C -0.847 175.770 176.600 0.029 0.000 0.987 242 E CA -0.488 55.935 56.400 0.038 0.000 0.797 242 E CB 0.492 30.212 29.700 0.032 0.000 1.086 242 E HN 0.536 nan 8.360 nan 0.000 0.397 243 I N 3.989 124.576 120.570 0.028 0.000 2.662 243 I HA -0.107 4.065 4.170 0.003 0.000 0.285 243 I C 1.229 177.362 176.117 0.027 0.000 1.161 243 I CA 0.490 61.806 61.300 0.026 0.000 1.415 243 I CB 0.970 38.974 38.000 0.007 0.000 1.385 243 I HN 0.535 nan 8.210 nan 0.000 0.552 244 S N 6.314 122.044 115.700 0.051 0.000 2.655 244 S HA 0.330 4.801 4.470 0.003 0.000 0.231 244 S C 0.696 175.328 174.600 0.054 0.000 1.044 244 S CA 0.153 58.382 58.200 0.049 0.000 0.910 244 S CB 0.392 63.628 63.200 0.060 0.000 0.833 244 S HN 0.581 nan 8.310 nan 0.000 0.581 245 R N 0.788 121.360 120.500 0.119 0.000 2.686 245 R HA 0.518 4.860 4.340 0.003 0.000 0.283 245 R C -1.441 174.975 176.300 0.193 0.000 0.978 245 R CA -0.612 55.562 56.100 0.124 0.000 0.897 245 R CB 2.086 32.432 30.300 0.076 0.000 1.192 245 R HN 0.098 nan 8.270 nan 0.000 0.457 246 K N 2.403 122.874 120.400 0.118 0.000 2.541 246 K HA 0.369 4.691 4.320 0.003 0.000 0.250 246 K C -1.047 175.641 176.600 0.147 0.000 0.950 246 K CA -0.686 55.662 56.287 0.102 0.000 0.805 246 K CB 1.435 33.865 32.500 -0.117 0.000 1.166 246 K HN 0.365 nan 8.250 nan 0.000 0.430 247 R N 2.765 123.438 120.500 0.288 0.000 2.628 247 R HA 0.310 4.652 4.340 0.003 0.000 0.288 247 R C -1.433 175.067 176.300 0.334 0.000 0.980 247 R CA -0.607 55.645 56.100 0.252 0.000 0.891 247 R CB 2.229 32.660 30.300 0.219 0.000 1.188 247 R HN 0.816 nan 8.270 nan 0.000 0.450 248 E N 0.919 121.274 120.200 0.258 0.000 2.272 248 E HA 0.424 4.775 4.350 0.003 0.000 0.269 248 E C -1.090 175.580 176.600 0.117 0.000 0.877 248 E CA -0.367 56.171 56.400 0.230 0.000 0.755 248 E CB 2.196 32.101 29.700 0.341 0.000 1.192 248 E HN 0.354 nan 8.360 nan 0.000 0.422 249 T N 1.705 116.297 114.554 0.063 0.000 2.910 249 T HA 0.318 4.669 4.350 0.003 0.000 0.287 249 T C 1.030 175.740 174.700 0.015 0.000 1.050 249 T CA -0.564 61.556 62.100 0.034 0.000 1.011 249 T CB 1.167 70.047 68.868 0.019 0.000 1.195 249 T HN 0.462 nan 8.240 nan 0.000 0.540 250 R N 0.102 120.608 120.500 0.009 0.000 2.117 250 R HA -0.098 4.244 4.340 0.003 0.000 0.243 250 R C 1.888 178.176 176.300 -0.019 0.000 1.143 250 R CA 2.114 58.214 56.100 -0.000 0.000 0.968 250 R CB -0.266 30.034 30.300 -0.000 0.000 0.863 250 R HN 0.735 nan 8.270 nan 0.000 0.444 251 T N -4.343 110.194 114.554 -0.030 0.000 2.975 251 T HA 0.445 4.797 4.350 0.003 0.000 0.257 251 T C 0.198 174.851 174.700 -0.078 0.000 1.003 251 T CA -0.099 61.971 62.100 -0.049 0.000 0.932 251 T CB 0.973 69.817 68.868 -0.039 0.000 1.087 251 T HN 0.137 nan 8.240 nan 0.000 0.512 252 A N 1.385 124.160 122.820 -0.076 0.000 2.371 252 A HA 0.823 5.145 4.320 0.003 0.000 0.311 252 A C -0.627 176.867 177.584 -0.150 0.000 1.068 252 A CA -1.050 50.922 52.037 -0.108 0.000 0.744 252 A CB 1.287 20.250 19.000 -0.061 0.000 1.239 252 A HN 0.338 nan 8.150 nan 0.000 0.435 253 R N 1.677 122.001 120.500 -0.293 0.000 2.393 253 R HA 0.458 4.800 4.340 0.003 0.000 0.315 253 R C -1.180 174.924 176.300 -0.326 0.000 0.952 253 R CA -0.286 55.508 56.100 -0.511 0.000 0.842 253 R CB 1.908 31.436 30.300 -1.285 0.000 1.163 253 R HN 0.794 nan 8.270 nan 0.000 0.450 254 E N 2.879 123.091 120.200 0.021 0.000 2.176 254 E HA 0.319 4.671 4.350 0.003 0.000 0.267 254 E C -1.318 175.425 176.600 0.239 0.000 0.893 254 E CA -0.832 55.610 56.400 0.070 0.000 0.761 254 E CB 2.048 31.854 29.700 0.176 0.000 1.133 254 E HN 0.084 nan 8.360 nan 0.000 0.409 255 L N 3.788 125.001 121.223 -0.017 0.000 2.381 255 L HA 0.472 4.814 4.340 0.003 0.000 0.274 255 L C -1.892 174.796 176.870 -0.304 0.000 0.988 255 L CA -0.547 54.322 54.840 0.049 0.000 0.824 255 L CB 0.815 43.003 42.059 0.215 0.000 1.263 255 L HN 0.457 nan 8.230 nan 0.000 0.410 256 Y N 3.452 123.785 120.300 0.054 0.000 2.446 256 Y HA 0.864 5.415 4.550 0.003 0.000 0.345 256 Y C 0.110 175.999 175.900 -0.019 0.000 0.984 256 Y CA -0.516 57.587 58.100 0.005 0.000 1.058 256 Y CB 2.281 40.743 38.460 0.004 0.000 1.220 256 Y HN 0.742 nan 8.280 nan 0.000 0.455 257 A N 2.074 124.933 122.820 0.066 0.000 2.549 257 A HA 0.566 4.887 4.320 0.003 0.000 0.297 257 A C -1.591 175.967 177.584 -0.043 0.000 1.061 257 A CA -1.143 50.895 52.037 0.002 0.000 0.690 257 A CB 1.133 20.114 19.000 -0.031 0.000 1.287 257 A HN 0.699 nan 8.150 nan 0.000 0.402 258 N N 1.250 119.937 118.700 -0.021 0.000 2.415 258 N HA 0.333 5.074 4.740 0.003 0.000 0.246 258 N C -0.637 174.849 175.510 -0.040 0.000 1.078 258 N CA 0.009 53.041 53.050 -0.030 0.000 0.942 258 N CB 1.382 39.869 38.487 -0.001 0.000 1.140 258 N HN 0.348 nan 8.380 nan 0.000 0.501 259 V N 2.604 122.458 119.914 -0.101 0.000 2.432 259 V HA 0.169 4.291 4.120 0.003 0.000 0.275 259 V C 0.558 176.635 176.094 -0.030 0.000 1.043 259 V CA -0.786 61.458 62.300 -0.095 0.000 0.925 259 V CB 1.551 33.208 31.823 -0.278 0.000 0.985 259 V HN 0.272 nan 8.190 nan 0.000 0.466 260 V N 7.144 127.096 119.914 0.064 0.000 2.408 260 V HA 0.321 4.442 4.120 0.003 0.000 0.267 260 V C 0.104 176.268 176.094 0.117 0.000 1.047 260 V CA 0.055 62.413 62.300 0.097 0.000 0.937 260 V CB 0.942 32.856 31.823 0.152 0.000 0.999 260 V HN 0.597 nan 8.190 nan 0.000 0.472 264 D N 0.166 120.582 120.400 0.028 0.000 2.256 264 D HA 0.484 5.125 4.640 0.003 0.000 0.246 264 D C -0.460 175.854 176.300 0.022 0.000 1.042 264 D CA -0.713 53.301 54.000 0.023 0.000 0.841 264 D CB 1.826 42.636 40.800 0.016 0.000 1.223 264 D HN 0.491 nan 8.370 nan 0.000 0.470 265 S N 1.051 116.762 115.700 0.018 0.000 2.651 265 S HA 0.537 5.009 4.470 0.003 0.000 0.291 265 S C -0.447 174.151 174.600 -0.004 0.000 1.141 265 S CA -0.931 57.276 58.200 0.011 0.000 1.027 265 S CB 1.560 64.771 63.200 0.018 0.000 1.043 265 S HN 0.375 nan 8.310 nan 0.000 0.530 266 L N 2.495 123.703 121.223 -0.025 0.000 2.324 266 L HA 0.484 4.826 4.340 0.003 0.000 0.274 266 L C -0.757 176.088 176.870 -0.043 0.000 1.012 266 L CA -0.355 54.467 54.840 -0.030 0.000 0.859 266 L CB 0.289 42.323 42.059 -0.041 0.000 1.224 266 L HN 0.828 nan 8.230 nan 0.000 0.429 267 N N 2.800 121.490 118.700 -0.017 0.000 2.530 267 N HA 0.217 4.959 4.740 0.003 0.000 0.277 267 N C -0.349 175.160 175.510 -0.002 0.000 1.168 267 N CA -0.326 52.717 53.050 -0.012 0.000 0.979 267 N CB 0.430 38.915 38.487 -0.003 0.000 1.141 267 N HN 0.528 nan 8.380 nan 0.000 0.459 268 D N 0.482 120.889 120.400 0.013 0.000 2.705 268 D HA -0.177 4.465 4.640 0.003 0.000 0.240 268 D C -1.236 175.143 176.300 0.132 0.000 1.137 268 D CA 0.224 54.264 54.000 0.066 0.000 0.677 268 D CB -1.094 39.714 40.800 0.013 0.000 1.049 268 D HN 0.387 nan 8.370 nan 0.000 0.427 269 C N 1.200 120.523 119.300 0.039 0.000 2.435 269 C HA 0.524 4.986 4.460 0.003 0.000 0.375 269 C C 0.881 175.858 174.990 -0.021 0.000 1.281 269 C CA -0.820 58.164 59.018 -0.056 0.000 1.963 269 C CB 0.823 28.242 27.740 -0.535 0.000 2.490 269 C HN 0.396 nan 8.230 nan 0.000 0.557 270 R N 3.675 124.188 120.500 0.020 0.000 2.291 270 R HA 0.285 4.627 4.340 0.003 0.000 0.333 270 R C -0.399 175.831 176.300 -0.117 0.000 1.082 270 R CA -0.128 55.826 56.100 -0.243 0.000 0.948 270 R CB -0.419 29.800 30.300 -0.134 0.000 1.009 270 R HN 0.551 nan 8.270 nan 0.000 0.460 271 I N 7.197 127.646 120.570 -0.201 0.000 2.352 271 I HA 0.012 4.184 4.170 0.003 0.000 0.290 271 I C 1.242 177.272 176.117 -0.145 0.000 1.036 271 I CA -0.329 60.934 61.300 -0.061 0.000 1.336 271 I CB 0.670 38.655 38.000 -0.027 0.000 1.407 271 I HN 0.622 nan 8.210 nan 0.000 0.497 272 I N 5.727 126.160 120.570 -0.229 0.000 2.400 272 I HA -0.086 4.085 4.170 0.003 0.000 0.248 272 I C 1.090 176.829 176.117 -0.629 0.000 1.109 272 I CA 1.168 62.122 61.300 -0.576 0.000 1.425 272 I CB -0.543 36.840 38.000 -1.029 0.000 1.094 272 I HN 0.312 nan 8.210 nan 0.000 0.425 273 F N 0.839 120.779 119.950 -0.017 0.000 2.573 273 F HA 0.229 4.757 4.527 0.003 0.000 0.349 273 F C 1.419 177.237 175.800 0.030 0.000 1.213 273 F CA -0.143 57.852 58.000 -0.010 0.000 1.300 273 F CB -0.147 38.834 39.000 -0.031 0.000 1.661 273 F HN -0.307 nan 8.300 nan 0.000 0.616 274 V N 0.540 120.498 119.914 0.073 0.000 3.306 274 V HA -0.127 3.995 4.120 0.003 0.000 0.264 274 V C 1.122 177.317 176.094 0.168 0.000 1.149 274 V CA 1.458 63.830 62.300 0.120 0.000 1.143 274 V CB -0.283 31.532 31.823 -0.014 0.000 0.767 274 V HN 0.559 nan 8.190 nan 0.000 0.476 275 D N -0.139 120.335 120.400 0.123 0.000 2.395 275 D HA 0.109 4.751 4.640 0.003 0.000 0.213 275 D C 0.889 177.237 176.300 0.080 0.000 1.110 275 D CA 0.180 54.240 54.000 0.099 0.000 0.835 275 D CB 0.568 41.402 40.800 0.057 0.000 0.965 275 D HN 0.507 nan 8.370 nan 0.000 0.505 276 E N 0.334 120.613 120.200 0.131 0.000 2.995 276 E HA 0.156 4.508 4.350 0.003 0.000 0.203 276 E C -0.488 176.201 176.600 0.148 0.000 0.980 276 E CA -0.086 56.388 56.400 0.124 0.000 1.172 276 E CB 1.787 31.669 29.700 0.302 0.000 1.088 276 E HN -0.114 nan 8.360 nan 0.000 0.463 277 V N 1.745 121.703 119.914 0.073 0.000 2.461 277 V HA 0.238 4.360 4.120 0.003 0.000 0.275 277 V C -0.157 175.922 176.094 -0.024 0.000 1.047 277 V CA -0.087 62.299 62.300 0.144 0.000 0.955 277 V CB 0.145 32.052 31.823 0.141 0.000 0.988 277 V HN 0.141 nan 8.190 nan 0.000 0.471 278 F N 3.385 123.423 119.950 0.147 0.000 2.397 278 F HA 0.443 4.971 4.527 0.003 0.000 0.331 278 F C 0.547 176.353 175.800 0.011 0.000 1.090 278 F CA -0.574 57.449 58.000 0.038 0.000 1.065 278 F CB 1.330 40.306 39.000 -0.039 0.000 1.184 278 F HN 0.334 nan 8.300 nan 0.000 0.499 279 K N 3.484 123.995 120.400 0.184 0.000 2.322 279 K HA 0.355 4.677 4.320 0.003 0.000 0.283 279 K C -0.667 175.966 176.600 0.055 0.000 1.042 279 K CA -0.256 56.085 56.287 0.091 0.000 0.958 279 K CB 0.402 32.936 32.500 0.055 0.000 0.984 279 K HN 0.596 nan 8.250 nan 0.000 0.473 280 I N 5.045 125.615 120.570 -0.000 0.000 2.396 280 I HA 0.003 4.175 4.170 0.003 0.000 0.289 280 I C 0.368 176.445 176.117 -0.067 0.000 1.056 280 I CA -0.295 60.954 61.300 -0.084 0.000 1.365 280 I CB 0.868 38.804 38.000 -0.106 0.000 1.407 280 I HN 0.531 nan 8.210 nan 0.000 0.509 281 E N 6.925 127.069 120.200 -0.094 0.000 2.299 281 E HA 0.153 4.505 4.350 0.003 0.000 0.272 281 E C -0.336 176.247 176.600 -0.029 0.000 1.043 281 E CA -0.158 56.212 56.400 -0.050 0.000 0.895 281 E CB 0.592 30.259 29.700 -0.055 0.000 1.011 281 E HN 0.342 nan 8.360 nan 0.000 0.432 282 R N 2.647 123.146 120.500 -0.002 0.000 2.428 282 R HA 0.386 4.727 4.340 0.003 0.000 0.294 282 R C -1.707 174.611 176.300 0.030 0.000 1.000 282 R CA -1.281 54.830 56.100 0.017 0.000 0.960 282 R CB 0.018 30.326 30.300 0.013 0.000 1.076 282 R HN 0.367 nan 8.270 nan 0.000 0.475 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 63.110 63.100 0.017 0.000 0.800 283 P CB 0.000 31.696 31.700 -0.007 0.000 0.726