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 2ipr_1_B DATA FIRST_RESID 134 DATA SEQUENCE DPKDFPSELL SFLSHAVFSN RTLACFAIYT TKEKAALLYK KIMEKYSVTF DATA SEQUENCE ISRHNSYNHN ILFFLTPHRH RVSAINNYAQ KLCTFSFLIC KGVNKEYLMY DATA SEQUENCE SALTRDPFSV IEESLPGGLK EHDF 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 134 D HA 0.000 nan 4.640 nan 0.000 0.175 134 D C 0.000 175.962 176.300 -0.563 0.000 2.045 134 D CA 0.000 53.697 54.000 -0.505 0.000 0.868 134 D CB 0.000 40.541 40.800 -0.432 0.000 0.688 135 P HA 0.256 nan 4.420 nan 0.000 0.269 135 P C 0.319 177.400 177.300 -0.366 0.000 1.209 135 P CA -0.177 62.597 63.100 -0.544 0.000 0.776 135 P CB 0.942 32.266 31.700 -0.626 0.000 0.876 136 K N 0.349 120.666 120.400 -0.139 0.000 2.353 136 K HA 0.137 4.467 4.320 0.016 0.000 0.195 136 K C 0.154 176.783 176.600 0.050 0.000 1.031 136 K CA 0.177 56.442 56.287 -0.036 0.000 1.079 136 K CB 0.400 32.888 32.500 -0.020 0.000 0.857 136 K HN 0.485 nan 8.250 nan 0.000 0.535 137 D N -1.305 119.146 120.400 0.084 0.000 2.665 137 D HA 0.207 4.856 4.640 0.016 0.000 0.287 137 D C -0.971 175.485 176.300 0.259 0.000 1.266 137 D CA -0.749 53.368 54.000 0.195 0.000 0.830 137 D CB 0.815 41.720 40.800 0.174 0.000 1.356 137 D HN -0.261 nan 8.370 nan 0.000 0.437 138 F N 0.777 120.854 119.950 0.212 0.000 2.586 138 F HA 0.211 4.748 4.527 0.016 0.000 0.344 138 F C -1.244 174.552 175.800 -0.007 0.000 1.188 138 F CA -0.447 57.586 58.000 0.055 0.000 1.359 138 F CB -0.013 38.973 39.000 -0.023 0.000 1.129 138 F HN 0.053 nan 8.300 nan 0.000 0.609 139 P HA -0.028 nan 4.420 nan 0.000 0.266 139 P C 0.378 177.710 177.300 0.054 0.000 1.195 139 P CA 0.256 63.350 63.100 -0.010 0.000 0.768 139 P CB 0.657 32.423 31.700 0.110 0.000 0.838 140 S N 2.534 118.227 115.700 -0.012 0.000 2.387 140 S HA -0.250 4.229 4.470 0.016 0.000 0.230 140 S C 1.395 175.989 174.600 -0.009 0.000 1.035 140 S CA 1.416 59.611 58.200 -0.009 0.000 1.014 140 S CB -0.930 62.251 63.200 -0.031 0.000 0.836 140 S HN 0.649 nan 8.310 nan 0.000 0.466 141 E N 1.617 121.848 120.200 0.051 0.000 2.478 141 E HA -0.006 4.353 4.350 0.016 0.000 0.198 141 E C 1.657 178.224 176.600 -0.055 0.000 1.046 141 E CA 0.561 56.985 56.400 0.040 0.000 0.870 141 E CB -0.400 29.394 29.700 0.157 0.000 0.818 141 E HN 0.623 nan 8.360 nan 0.000 0.527 142 L N 0.217 121.417 121.223 -0.037 0.000 2.664 142 L HA 0.189 4.538 4.340 0.016 0.000 0.233 142 L C 2.280 179.010 176.870 -0.235 0.000 1.113 142 L CA -0.131 54.641 54.840 -0.114 0.000 0.896 142 L CB -0.044 42.015 42.059 0.000 0.000 1.163 142 L HN 0.015 nan 8.230 nan 0.000 0.497 143 L N 0.109 121.243 121.223 -0.148 0.000 2.083 143 L HA -0.188 4.162 4.340 0.016 0.000 0.209 143 L C 2.752 179.602 176.870 -0.033 0.000 1.083 143 L CA 1.693 56.525 54.840 -0.014 0.000 0.752 143 L CB -0.492 41.569 42.059 0.003 0.000 0.899 143 L HN 0.395 nan 8.230 nan 0.000 0.433 144 S N -0.564 114.966 115.700 -0.285 0.000 2.515 144 S HA -0.087 4.392 4.470 0.016 0.000 0.231 144 S C 1.527 176.016 174.600 -0.185 0.000 0.987 144 S CA 0.534 58.588 58.200 -0.243 0.000 0.936 144 S CB -0.432 62.573 63.200 -0.324 0.000 0.766 144 S HN 0.311 nan 8.310 nan 0.000 0.528 145 F N 1.566 121.473 119.950 -0.072 0.000 2.789 145 F HA 0.500 5.038 4.527 0.020 0.000 0.300 145 F C 0.875 176.551 175.800 -0.206 0.000 1.132 145 F CA -0.865 57.053 58.000 -0.136 0.000 1.404 145 F CB -0.457 38.443 39.000 -0.168 0.000 1.114 145 F HN 0.159 nan 8.300 nan 0.000 0.584 146 L N -1.078 120.072 121.223 -0.122 0.000 2.334 146 L HA 0.436 4.786 4.340 0.016 0.000 0.270 146 L C 0.525 177.113 176.870 -0.470 0.000 1.018 146 L CA -0.953 53.664 54.840 -0.371 0.000 0.811 146 L CB 1.576 43.282 42.059 -0.588 0.000 1.271 146 L HN -0.261 nan 8.230 nan 0.000 0.443 147 S N -0.717 114.715 115.700 -0.448 0.000 2.525 147 S HA 0.267 4.746 4.470 0.016 0.000 0.278 147 S C 0.385 174.690 174.600 -0.492 0.000 1.234 147 S CA -0.450 57.540 58.200 -0.350 0.000 1.058 147 S CB 0.315 63.398 63.200 -0.194 0.000 0.983 147 S HN 0.580 nan 8.310 nan 0.000 0.495 148 H N 2.647 121.698 119.070 -0.031 0.000 2.652 148 H HA 0.314 4.879 4.556 0.016 0.000 0.274 148 H C 0.459 175.787 175.328 -0.001 0.000 1.021 148 H CA 0.210 56.251 56.048 -0.011 0.000 1.187 148 H CB 0.362 30.122 29.762 -0.003 0.000 1.505 148 H HN 0.593 nan 8.280 nan 0.000 0.530 149 A N 2.230 125.084 122.820 0.057 0.000 2.621 149 A HA 0.308 4.638 4.320 0.016 0.000 0.329 149 A C 1.555 179.133 177.584 -0.010 0.000 1.458 149 A CA -0.352 51.717 52.037 0.053 0.000 1.052 149 A CB -0.248 18.792 19.000 0.067 0.000 1.142 149 A HN 0.199 nan 8.150 nan 0.000 0.523 150 V N -0.426 119.428 119.914 -0.101 0.000 3.141 150 V HA 0.038 4.167 4.120 0.016 0.000 0.265 150 V C 0.882 176.727 176.094 -0.416 0.000 1.126 150 V CA 1.264 63.400 62.300 -0.273 0.000 1.141 150 V CB -1.032 30.562 31.823 -0.382 0.000 0.743 150 V HN 0.601 nan 8.190 nan 0.000 0.492 151 F N 1.181 121.165 119.950 0.057 0.000 2.639 151 F HA 0.491 5.028 4.527 0.017 0.000 0.300 151 F C 1.451 177.279 175.800 0.046 0.000 1.109 151 F CA -0.339 57.691 58.000 0.050 0.000 1.335 151 F CB -0.347 38.680 39.000 0.044 0.000 1.014 151 F HN 0.115 nan 8.300 nan 0.000 0.537 152 S N 0.684 116.467 115.700 0.138 0.000 2.563 152 S HA -0.015 4.465 4.470 0.016 0.000 0.284 152 S C 1.377 176.038 174.600 0.101 0.000 1.331 152 S CA -0.262 57.999 58.200 0.102 0.000 1.047 152 S CB 0.397 63.632 63.200 0.059 0.000 0.859 152 S HN 0.302 nan 8.310 nan 0.000 0.514 153 N N 1.904 120.655 118.700 0.084 0.000 2.398 153 N HA 0.029 4.779 4.740 0.016 0.000 0.188 153 N C 0.163 175.709 175.510 0.059 0.000 1.122 153 N CA 0.109 53.204 53.050 0.074 0.000 0.866 153 N CB -0.238 38.286 38.487 0.062 0.000 0.970 153 N HN 0.431 nan 8.380 nan 0.000 0.462 154 R N 2.186 122.716 120.500 0.050 0.000 2.351 154 R HA 0.061 4.411 4.340 0.016 0.000 0.318 154 R C -0.136 176.192 176.300 0.047 0.000 1.055 154 R CA -0.166 55.955 56.100 0.035 0.000 0.968 154 R CB -0.494 29.817 30.300 0.017 0.000 0.974 154 R HN 0.053 nan 8.270 nan 0.000 0.439 155 T N 2.292 116.874 114.554 0.047 0.000 2.910 155 T HA 0.545 4.905 4.350 0.016 0.000 0.293 155 T C 0.372 175.095 174.700 0.039 0.000 1.015 155 T CA -0.638 61.505 62.100 0.072 0.000 1.094 155 T CB 0.688 69.590 68.868 0.056 0.000 0.968 155 T HN 0.433 nan 8.240 nan 0.000 0.521 156 L N 0.815 122.079 121.223 0.067 0.000 2.397 156 L HA 0.725 5.075 4.340 0.016 0.000 0.251 156 L C 0.740 177.565 176.870 -0.074 0.000 1.064 156 L CA -1.430 53.348 54.840 -0.104 0.000 0.859 156 L CB 1.797 43.650 42.059 -0.344 0.000 1.468 156 L HN 0.771 nan 8.230 nan 0.000 0.411 157 A N -0.631 122.036 122.820 -0.256 0.000 2.508 157 A HA 0.294 4.624 4.320 0.016 0.000 0.250 157 A C -0.058 177.301 177.584 -0.376 0.000 1.208 157 A CA -0.051 51.921 52.037 -0.108 0.000 0.960 157 A CB 0.191 19.185 19.000 -0.010 0.000 1.099 157 A HN 0.541 nan 8.150 nan 0.000 0.542 158 C N 0.292 119.062 119.300 -0.884 0.000 2.396 158 C HA 0.850 5.320 4.460 0.016 0.000 0.321 158 C C -1.567 172.615 174.990 -1.347 0.000 1.233 158 C CA -0.908 57.605 59.018 -0.841 0.000 1.440 158 C CB -0.322 27.119 27.740 -0.499 0.000 2.110 158 C HN 0.318 nan 8.230 nan 0.000 0.473 159 F N 3.520 122.978 119.950 -0.819 0.000 2.613 159 F HA 0.799 5.336 4.527 0.017 0.000 0.314 159 F C 0.276 175.538 175.800 -0.896 0.000 1.075 159 F CA -0.457 57.040 58.000 -0.839 0.000 0.945 159 F CB 1.766 40.177 39.000 -0.983 0.000 1.310 159 F HN 0.778 nan 8.300 nan 0.000 0.467 160 A N 1.752 124.418 122.820 -0.256 0.000 2.435 160 A HA 0.915 5.245 4.320 0.016 0.000 0.304 160 A C -1.471 176.352 177.584 0.398 0.000 1.064 160 A CA -0.615 51.447 52.037 0.042 0.000 0.727 160 A CB 1.347 20.348 19.000 0.003 0.000 1.284 160 A HN 0.709 nan 8.150 nan 0.000 0.415 161 I N 1.708 122.587 120.570 0.515 0.000 2.466 161 I HA 0.271 4.450 4.170 0.016 0.000 0.289 161 I C -1.564 174.746 176.117 0.322 0.000 1.026 161 I CA -0.548 61.007 61.300 0.425 0.000 1.078 161 I CB 1.902 40.102 38.000 0.333 0.000 1.249 161 I HN 0.690 nan 8.210 nan 0.000 0.429 162 Y N 6.113 126.307 120.300 -0.176 0.000 2.331 162 Y HA 0.645 5.205 4.550 0.017 0.000 0.338 162 Y C -0.008 175.628 175.900 -0.439 0.000 0.976 162 Y CA -0.445 57.474 58.100 -0.301 0.000 1.137 162 Y CB 1.336 39.372 38.460 -0.707 0.000 1.172 162 Y HN 0.626 nan 8.280 nan 0.000 0.478 163 T N 2.462 116.791 114.554 -0.376 0.000 2.648 163 T HA 0.398 4.758 4.350 0.016 0.000 0.304 163 T C -0.653 173.727 174.700 -0.533 0.000 1.312 163 T CA -0.100 61.343 62.100 -1.094 0.000 1.023 163 T CB 0.578 69.053 68.868 -0.656 0.000 1.612 163 T HN 0.636 nan 8.240 nan 0.000 0.487 164 T N 0.365 114.665 114.554 -0.423 0.000 2.813 164 T HA 0.290 4.650 4.350 0.016 0.000 0.297 164 T C 1.460 176.234 174.700 0.123 0.000 1.036 164 T CA 0.156 62.308 62.100 0.087 0.000 1.044 164 T CB 0.597 69.548 68.868 0.139 0.000 0.993 164 T HN 0.840 nan 8.240 nan 0.000 0.535 165 K N 0.649 121.174 120.400 0.208 0.000 2.097 165 K HA -0.146 4.184 4.320 0.016 0.000 0.206 165 K C 1.633 178.294 176.600 0.101 0.000 1.049 165 K CA 1.494 57.869 56.287 0.147 0.000 0.933 165 K CB -0.225 32.354 32.500 0.132 0.000 0.717 165 K HN 0.632 nan 8.250 nan 0.000 0.442 166 E N 1.433 121.700 120.200 0.112 0.000 2.107 166 E HA -0.045 4.315 4.350 0.016 0.000 0.191 166 E C 1.829 178.479 176.600 0.083 0.000 0.982 166 E CA 1.166 57.629 56.400 0.105 0.000 0.809 166 E CB 0.057 29.844 29.700 0.145 0.000 0.756 166 E HN 0.325 nan 8.360 nan 0.000 0.459 167 K N 0.364 120.789 120.400 0.041 0.000 2.057 167 K HA 0.001 4.330 4.320 0.016 0.000 0.206 167 K C 2.157 178.741 176.600 -0.027 0.000 1.050 167 K CA 1.071 57.324 56.287 -0.056 0.000 0.935 167 K CB -0.135 32.215 32.500 -0.249 0.000 0.715 167 K HN 0.103 nan 8.250 nan 0.000 0.439 168 A N 1.453 124.277 122.820 0.007 0.000 1.933 168 A HA -0.109 4.221 4.320 0.016 0.000 0.218 168 A C 2.339 179.979 177.584 0.094 0.000 1.175 168 A CA 1.807 53.883 52.037 0.066 0.000 0.628 168 A CB -0.621 18.445 19.000 0.111 0.000 0.814 168 A HN 0.330 nan 8.150 nan 0.000 0.444 169 A N -0.563 122.297 122.820 0.067 0.000 1.930 169 A HA 0.011 4.341 4.320 0.016 0.000 0.217 169 A C 2.135 179.771 177.584 0.086 0.000 1.175 169 A CA 1.620 53.690 52.037 0.054 0.000 0.627 169 A CB -0.569 18.447 19.000 0.026 0.000 0.815 169 A HN 0.629 nan 8.150 nan 0.000 0.443 170 L N -0.365 120.897 121.223 0.064 0.000 1.994 170 L HA -0.075 4.275 4.340 0.016 0.000 0.208 170 L C 2.277 179.180 176.870 0.054 0.000 1.071 170 L CA 1.716 56.588 54.840 0.052 0.000 0.745 170 L CB -0.379 41.699 42.059 0.031 0.000 0.892 170 L HN 0.378 nan 8.230 nan 0.000 0.431 171 L N -1.779 119.470 121.223 0.042 0.000 2.201 171 L HA -0.224 4.126 4.340 0.016 0.000 0.212 171 L C 2.406 179.299 176.870 0.038 0.000 1.105 171 L CA 1.081 55.934 54.840 0.022 0.000 0.775 171 L CB -0.662 41.398 42.059 0.002 0.000 0.913 171 L HN 0.382 nan 8.230 nan 0.000 0.440 172 Y N 1.242 121.523 120.300 -0.031 0.000 2.114 172 Y HA -0.345 4.214 4.550 0.014 0.000 0.282 172 Y C 2.496 178.358 175.900 -0.063 0.000 1.165 172 Y CA 1.846 59.920 58.100 -0.044 0.000 1.148 172 Y CB -0.017 38.433 38.460 -0.017 0.000 0.972 172 Y HN 0.029 nan 8.280 nan 0.000 0.504 173 K N -0.319 120.134 120.400 0.088 0.000 2.062 173 K HA -0.112 4.218 4.320 0.016 0.000 0.205 173 K C 2.097 178.658 176.600 -0.065 0.000 1.051 173 K CA 1.216 57.500 56.287 -0.004 0.000 0.941 173 K CB -0.091 32.453 32.500 0.072 0.000 0.719 173 K HN 0.137 nan 8.250 nan 0.000 0.440 174 K N 1.074 121.461 120.400 -0.021 0.000 2.057 174 K HA -0.060 4.270 4.320 0.016 0.000 0.206 174 K C 2.149 178.734 176.600 -0.026 0.000 1.050 174 K CA 1.177 57.471 56.287 0.012 0.000 0.935 174 K CB -0.236 32.304 32.500 0.067 0.000 0.715 174 K HN 0.178 nan 8.250 nan 0.000 0.439 175 I N 1.106 121.626 120.570 -0.082 0.000 2.252 175 I HA -0.235 3.945 4.170 0.016 0.000 0.245 175 I C 2.712 178.673 176.117 -0.260 0.000 1.102 175 I CA 0.770 61.953 61.300 -0.195 0.000 1.385 175 I CB -0.186 37.545 38.000 -0.448 0.000 1.064 175 I HN 0.159 nan 8.210 nan 0.000 0.414 176 M N 0.713 120.133 119.600 -0.301 0.000 2.082 176 M HA -0.310 4.180 4.480 0.016 0.000 0.258 176 M C 2.286 178.475 176.300 -0.185 0.000 1.069 176 M CA 2.150 57.284 55.300 -0.277 0.000 1.102 176 M CB -0.238 32.148 32.600 -0.356 0.000 1.336 176 M HN 0.215 nan 8.290 nan 0.000 0.404 177 E N 0.133 120.230 120.200 -0.172 0.000 2.047 177 E HA -0.278 4.081 4.350 0.016 0.000 0.191 177 E C 1.961 178.430 176.600 -0.219 0.000 0.987 177 E CA 1.568 57.878 56.400 -0.149 0.000 0.799 177 E CB -0.062 29.572 29.700 -0.109 0.000 0.752 177 E HN 0.351 nan 8.360 nan 0.000 0.449 178 K N -0.095 120.090 120.400 -0.357 0.000 2.063 178 K HA -0.179 4.151 4.320 0.016 0.000 0.208 178 K C 1.178 177.349 176.600 -0.715 0.000 1.048 178 K CA 1.691 57.573 56.287 -0.676 0.000 0.928 178 K CB -0.337 31.419 32.500 -1.240 0.000 0.713 178 K HN 0.258 nan 8.250 nan 0.000 0.442 179 Y N 0.193 120.336 120.300 -0.261 0.000 2.467 179 Y HA 0.346 4.905 4.550 0.016 0.000 0.250 179 Y C 0.066 175.929 175.900 -0.063 0.000 1.155 179 Y CA -0.027 57.977 58.100 -0.159 0.000 1.249 179 Y CB 0.192 38.517 38.460 -0.226 0.000 1.146 179 Y HN -0.100 nan 8.280 nan 0.000 0.524 180 S N 0.636 116.337 115.700 0.003 0.000 3.550 180 S HA -0.146 4.333 4.470 0.016 0.000 0.372 180 S C 0.265 174.875 174.600 0.017 0.000 0.966 180 S CA 0.330 58.530 58.200 0.000 0.000 1.229 180 S CB -2.146 61.067 63.200 0.022 0.000 0.917 180 S HN 0.388 nan 8.310 nan 0.000 0.496 181 V N -0.565 119.352 119.914 0.005 0.000 2.788 181 V HA 0.197 4.327 4.120 0.016 0.000 0.307 181 V C 1.566 177.678 176.094 0.030 0.000 1.069 181 V CA 0.606 62.929 62.300 0.039 0.000 1.173 181 V CB 0.607 32.438 31.823 0.014 0.000 0.925 181 V HN 0.498 nan 8.190 nan 0.000 0.492 182 T N 3.388 117.977 114.554 0.058 0.000 2.867 182 T HA 0.086 4.446 4.350 0.016 0.000 0.268 182 T C 0.030 174.825 174.700 0.159 0.000 1.057 182 T CA 2.082 64.217 62.100 0.058 0.000 1.136 182 T CB -0.350 68.526 68.868 0.014 0.000 0.874 182 T HN 0.797 nan 8.240 nan 0.000 0.466 183 F N -0.234 119.727 119.950 0.018 0.000 2.650 183 F HA 0.628 5.167 4.527 0.020 0.000 0.310 183 F C -1.988 173.897 175.800 0.142 0.000 1.112 183 F CA -1.722 56.315 58.000 0.060 0.000 0.986 183 F CB 1.388 40.424 39.000 0.060 0.000 1.285 183 F HN -0.080 nan 8.300 nan 0.000 0.440 184 I N 4.289 124.415 120.570 -0.740 0.000 2.752 184 I HA 0.721 4.901 4.170 0.016 0.000 0.295 184 I C -1.624 174.206 176.117 -0.479 0.000 1.219 184 I CA -0.202 60.866 61.300 -0.386 0.000 1.030 184 I CB 2.128 39.935 38.000 -0.322 0.000 1.259 184 I HN 0.729 nan 8.210 nan 0.000 0.423 185 S N 6.276 122.056 115.700 0.133 0.000 2.569 185 S HA 0.697 5.176 4.470 0.016 0.000 0.280 185 S C -0.946 173.863 174.600 0.349 0.000 1.111 185 S CA -0.909 57.457 58.200 0.277 0.000 0.887 185 S CB 2.184 65.710 63.200 0.544 0.000 1.095 185 S HN 0.817 nan 8.310 nan 0.000 0.476 186 R N 1.233 121.746 120.500 0.022 0.000 2.534 186 R HA 0.523 4.873 4.340 0.016 0.000 0.301 186 R C -1.333 174.840 176.300 -0.212 0.000 0.961 186 R CA -0.459 55.666 56.100 0.043 0.000 0.871 186 R CB 0.966 31.243 30.300 -0.038 0.000 1.170 186 R HN 0.908 nan 8.270 nan 0.000 0.446 187 H N 2.180 121.356 119.070 0.176 0.000 2.768 187 H HA 0.262 4.826 4.556 0.014 0.000 0.371 187 H C -0.590 174.856 175.328 0.197 0.000 1.151 187 H CA -1.118 55.027 56.048 0.161 0.000 1.165 187 H CB 1.839 31.685 29.762 0.140 0.000 1.722 187 H HN 0.508 nan 8.280 nan 0.000 0.543 188 N N 1.128 120.006 118.700 0.297 0.000 2.492 188 N HA 0.028 4.778 4.740 0.016 0.000 0.262 188 N C -0.248 175.507 175.510 0.409 0.000 1.202 188 N CA 0.388 53.602 53.050 0.273 0.000 0.926 188 N CB 1.302 39.883 38.487 0.157 0.000 1.078 188 N HN 0.461 nan 8.380 nan 0.000 0.454 189 S N 2.716 118.677 115.700 0.435 0.000 2.614 189 S HA 0.212 4.692 4.470 0.016 0.000 0.259 189 S C -1.099 173.858 174.600 0.594 0.000 1.118 189 S CA -0.539 58.027 58.200 0.610 0.000 1.065 189 S CB -0.310 63.298 63.200 0.680 0.000 1.121 189 S HN 0.569 nan 8.310 nan 0.000 0.458 190 Y N 3.558 123.994 120.300 0.226 0.000 3.108 190 Y HA -0.333 4.227 4.550 0.016 0.000 0.208 190 Y C 0.792 176.743 175.900 0.085 0.000 1.245 190 Y CA 1.172 59.370 58.100 0.165 0.000 1.171 190 Y CB -2.278 36.333 38.460 0.251 0.000 1.331 190 Y HN 1.006 nan 8.280 nan 0.000 0.534 191 N N -2.881 115.857 118.700 0.064 0.000 2.909 191 N HA -0.246 4.503 4.740 0.016 0.000 0.242 191 N C 0.076 175.424 175.510 -0.270 0.000 0.975 191 N CA 1.167 54.145 53.050 -0.120 0.000 0.921 191 N CB -0.528 37.830 38.487 -0.216 0.000 1.112 191 N HN 0.664 nan 8.380 nan 0.000 0.581 192 H N -0.449 118.791 119.070 0.284 0.000 3.690 192 H HA 0.515 5.080 4.556 0.016 0.000 0.330 192 H C -0.264 175.275 175.328 0.352 0.000 1.693 192 H CA -0.393 55.837 56.048 0.304 0.000 1.349 192 H CB 0.700 30.661 29.762 0.331 0.000 1.539 192 H HN 0.031 nan 8.280 nan 0.000 0.757 193 N N -0.208 118.807 118.700 0.524 0.000 2.242 193 N HA 0.427 5.176 4.740 0.016 0.000 0.292 193 N C -1.087 174.711 175.510 0.480 0.000 1.125 193 N CA -0.452 52.846 53.050 0.415 0.000 0.783 193 N CB 2.636 41.283 38.487 0.267 0.000 1.558 193 N HN 0.208 nan 8.380 nan 0.000 0.472 194 I N 2.305 123.128 120.570 0.422 0.000 2.433 194 I HA 0.355 4.534 4.170 0.016 0.000 0.292 194 I C -0.678 175.716 176.117 0.461 0.000 1.001 194 I CA -0.629 60.908 61.300 0.394 0.000 1.119 194 I CB 1.712 39.860 38.000 0.247 0.000 1.289 194 I HN 0.258 nan 8.210 nan 0.000 0.438 195 L N 6.160 127.661 121.223 0.465 0.000 2.289 195 L HA 0.463 4.813 4.340 0.016 0.000 0.285 195 L C -0.856 176.390 176.870 0.627 0.000 1.049 195 L CA -0.464 54.706 54.840 0.550 0.000 0.804 195 L CB 1.314 43.671 42.059 0.496 0.000 1.195 195 L HN 0.446 nan 8.230 nan 0.000 0.428 196 F N 5.180 125.441 119.950 0.520 0.000 2.493 196 F HA 0.702 5.239 4.527 0.017 0.000 0.329 196 F C -0.990 175.116 175.800 0.511 0.000 1.126 196 F CA -0.841 57.391 58.000 0.388 0.000 0.937 196 F CB 1.195 40.438 39.000 0.405 0.000 1.146 196 F HN 0.289 nan 8.300 nan 0.000 0.442 197 F N 5.116 124.870 119.950 -0.326 0.000 2.631 197 F HA 0.722 5.258 4.527 0.015 0.000 0.308 197 F C -2.407 173.263 175.800 -0.217 0.000 1.097 197 F CA -1.439 56.478 58.000 -0.137 0.000 0.952 197 F CB 1.301 40.291 39.000 -0.017 0.000 1.307 197 F HN 0.425 nan 8.300 nan 0.000 0.450 198 L N 2.869 124.188 121.223 0.159 0.000 2.325 198 L HA 0.699 5.049 4.340 0.016 0.000 0.281 198 L C -0.237 176.742 176.870 0.182 0.000 1.004 198 L CA -0.118 54.789 54.840 0.112 0.000 0.823 198 L CB 1.750 43.900 42.059 0.152 0.000 1.236 198 L HN 0.930 nan 8.230 nan 0.000 0.415 199 T N 2.477 117.148 114.554 0.195 0.000 2.907 199 T HA 0.518 4.878 4.350 0.016 0.000 0.284 199 T C -1.946 172.792 174.700 0.063 0.000 1.004 199 T CA -1.654 60.562 62.100 0.193 0.000 1.063 199 T CB 1.278 70.335 68.868 0.314 0.000 0.992 199 T HN 0.546 nan 8.240 nan 0.000 0.483 200 P HA -0.014 nan 4.420 nan 0.000 0.221 200 P C 0.128 177.145 177.300 -0.472 0.000 1.150 200 P CA 1.056 63.963 63.100 -0.322 0.000 0.800 200 P CB 0.094 31.489 31.700 -0.508 0.000 0.787 201 H N -0.670 118.462 119.070 0.103 0.000 2.771 201 H HA 0.445 5.011 4.556 0.017 0.000 0.367 201 H C 0.507 175.801 175.328 -0.057 0.000 1.172 201 H CA -0.772 55.277 56.048 0.001 0.000 1.186 201 H CB 1.492 31.230 29.762 -0.040 0.000 1.790 201 H HN -0.126 nan 8.280 nan 0.000 0.556 202 R N 0.870 121.354 120.500 -0.026 0.000 2.500 202 R HA 0.399 4.748 4.340 0.016 0.000 0.275 202 R C -0.243 175.867 176.300 -0.315 0.000 1.051 202 R CA -0.494 55.581 56.100 -0.042 0.000 1.088 202 R CB 0.899 31.203 30.300 0.007 0.000 1.063 202 R HN 0.588 nan 8.270 nan 0.000 0.511 203 H N 0.896 120.073 119.070 0.178 0.000 2.980 203 H HA 0.300 4.866 4.556 0.016 0.000 0.367 203 H C -0.353 175.070 175.328 0.158 0.000 1.206 203 H CA -0.968 55.148 56.048 0.113 0.000 1.126 203 H CB 1.809 31.536 29.762 -0.059 0.000 1.838 203 H HN 0.297 nan 8.280 nan 0.000 0.552 204 R N 0.552 121.176 120.500 0.207 0.000 2.594 204 R HA 0.099 4.449 4.340 0.016 0.000 0.272 204 R C 1.129 177.507 176.300 0.130 0.000 1.074 204 R CA -0.300 55.900 56.100 0.167 0.000 1.105 204 R CB 1.153 31.526 30.300 0.121 0.000 1.008 204 R HN 0.298 nan 8.270 nan 0.000 0.472 205 V N 1.651 121.666 119.914 0.169 0.000 2.324 205 V HA -0.302 3.828 4.120 0.016 0.000 0.250 205 V C 2.310 178.389 176.094 -0.025 0.000 1.060 205 V CA 2.513 64.873 62.300 0.101 0.000 1.042 205 V CB -0.570 31.314 31.823 0.101 0.000 0.650 205 V HN 0.952 nan 8.190 nan 0.000 0.450 206 S N 0.567 116.271 115.700 0.007 0.000 2.453 206 S HA -0.037 4.443 4.470 0.016 0.000 0.231 206 S C 2.017 176.649 174.600 0.052 0.000 1.005 206 S CA 1.067 59.279 58.200 0.020 0.000 0.949 206 S CB -0.317 62.960 63.200 0.129 0.000 0.774 206 S HN 0.570 nan 8.310 nan 0.000 0.510 207 A N 2.379 125.228 122.820 0.048 0.000 1.898 207 A HA 0.123 4.453 4.320 0.016 0.000 0.216 207 A C 2.183 179.781 177.584 0.022 0.000 1.181 207 A CA 1.227 53.303 52.037 0.065 0.000 0.620 207 A CB -0.604 18.459 19.000 0.105 0.000 0.819 207 A HN 0.490 nan 8.150 nan 0.000 0.442 208 I N 0.611 121.085 120.570 -0.160 0.000 2.226 208 I HA -0.203 3.976 4.170 0.016 0.000 0.245 208 I C 2.220 178.335 176.117 -0.004 0.000 1.100 208 I CA 1.907 63.061 61.300 -0.244 0.000 1.374 208 I CB -1.708 35.870 38.000 -0.703 0.000 1.057 208 I HN 0.436 nan 8.210 nan 0.000 0.413 209 N N 1.502 120.188 118.700 -0.022 0.000 2.166 209 N HA -0.231 4.519 4.740 0.016 0.000 0.186 209 N C 1.632 177.167 175.510 0.041 0.000 1.019 209 N CA 1.591 54.651 53.050 0.016 0.000 0.856 209 N CB -0.258 38.222 38.487 -0.012 0.000 0.993 209 N HN 0.238 nan 8.380 nan 0.000 0.426 210 N N -1.160 117.581 118.700 0.069 0.000 2.166 210 N HA -0.188 4.561 4.740 0.016 0.000 0.186 210 N C 1.543 177.102 175.510 0.082 0.000 1.019 210 N CA 1.031 54.128 53.050 0.078 0.000 0.856 210 N CB -0.297 38.250 38.487 0.101 0.000 0.993 210 N HN 0.400 nan 8.380 nan 0.000 0.426 211 Y N 0.363 120.676 120.300 0.022 0.000 2.133 211 Y HA 0.025 4.585 4.550 0.016 0.000 0.287 211 Y C 2.158 178.052 175.900 -0.010 0.000 1.134 211 Y CA 1.854 59.962 58.100 0.013 0.000 1.133 211 Y CB -0.703 37.792 38.460 0.060 0.000 0.987 211 Y HN 0.115 nan 8.280 nan 0.000 0.502 212 A N 0.012 122.804 122.820 -0.046 0.000 1.898 212 A HA -0.140 4.189 4.320 0.016 0.000 0.214 212 A C 2.218 179.696 177.584 -0.177 0.000 1.183 212 A CA 1.431 53.383 52.037 -0.141 0.000 0.622 212 A CB -0.754 18.267 19.000 0.036 0.000 0.824 212 A HN 0.547 nan 8.150 nan 0.000 0.444 213 Q N 0.346 120.081 119.800 -0.109 0.000 2.167 213 Q HA -0.093 4.257 4.340 0.016 0.000 0.202 213 Q C 1.415 177.337 176.000 -0.130 0.000 0.970 213 Q CA 1.518 57.254 55.803 -0.112 0.000 0.855 213 Q CB -0.128 28.576 28.738 -0.057 0.000 0.911 213 Q HN 0.687 nan 8.270 nan 0.000 0.438 214 K N -0.051 120.269 120.400 -0.133 0.000 2.459 214 K HA 0.087 4.417 4.320 0.016 0.000 0.193 214 K C 2.111 178.620 176.600 -0.151 0.000 1.030 214 K CA -0.104 56.113 56.287 -0.116 0.000 1.026 214 K CB 0.296 32.747 32.500 -0.081 0.000 0.809 214 K HN 0.171 nan 8.250 nan 0.000 0.504 215 L N 0.178 121.262 121.223 -0.233 0.000 1.976 215 L HA -0.151 4.199 4.340 0.016 0.000 0.209 215 L C 0.727 177.523 176.870 -0.122 0.000 1.071 215 L CA 0.777 55.484 54.840 -0.220 0.000 0.746 215 L CB 0.010 41.888 42.059 -0.301 0.000 0.890 215 L HN 0.128 nan 8.230 nan 0.000 0.432 216 C N -0.410 118.805 119.300 -0.143 0.000 2.407 216 C HA 0.235 4.705 4.460 0.016 0.000 0.328 216 C C 1.537 176.405 174.990 -0.204 0.000 1.137 216 C CA -0.687 58.269 59.018 -0.103 0.000 1.390 216 C CB 0.833 28.500 27.740 -0.120 0.000 1.989 216 C HN 0.496 nan 8.230 nan 0.000 0.432 217 T N -1.081 113.428 114.554 -0.076 0.000 3.088 217 T HA 0.056 4.416 4.350 0.016 0.000 0.259 217 T C 0.499 175.155 174.700 -0.072 0.000 1.122 217 T CA 0.158 62.209 62.100 -0.082 0.000 1.095 217 T CB -0.248 68.612 68.868 -0.014 0.000 0.930 217 T HN 0.607 nan 8.240 nan 0.000 0.508 218 F N 2.099 122.032 119.950 -0.028 0.000 2.553 218 F HA 0.567 5.104 4.527 0.016 0.000 0.356 218 F C 0.807 176.599 175.800 -0.014 0.000 1.142 218 F CA -0.735 57.258 58.000 -0.013 0.000 1.322 218 F CB -0.279 38.716 39.000 -0.008 0.000 1.126 218 F HN 0.264 nan 8.300 nan 0.000 0.599 219 S N 1.740 117.535 115.700 0.159 0.000 3.387 219 S HA -0.234 4.245 4.470 0.016 0.000 0.633 219 S C -0.374 174.236 174.600 0.016 0.000 2.641 219 S CA 0.335 58.598 58.200 0.104 0.000 2.931 219 S CB -1.542 61.738 63.200 0.133 0.000 0.327 219 S HN 1.489 nan 8.310 nan 0.000 1.716 220 F N 0.854 120.686 119.950 -0.197 0.000 2.450 220 F HA 0.877 5.414 4.527 0.016 0.000 0.328 220 F C -0.235 175.421 175.800 -0.239 0.000 1.068 220 F CA -1.002 56.871 58.000 -0.211 0.000 1.007 220 F CB 1.139 39.986 39.000 -0.257 0.000 1.251 220 F HN 0.641 nan 8.300 nan 0.000 0.492 221 L N 4.092 125.118 121.223 -0.329 0.000 2.737 221 L HA 0.400 4.749 4.340 0.016 0.000 0.261 221 L C -1.909 174.894 176.870 -0.112 0.000 0.949 221 L CA -0.537 54.065 54.840 -0.395 0.000 0.952 221 L CB 1.322 43.201 42.059 -0.300 0.000 1.337 221 L HN 0.615 nan 8.230 nan 0.000 0.430 222 I N 3.744 124.272 120.570 -0.071 0.000 2.354 222 I HA 0.375 4.554 4.170 0.016 0.000 0.292 222 I C -0.290 175.924 176.117 0.161 0.000 0.989 222 I CA -0.586 60.749 61.300 0.058 0.000 1.188 222 I CB 1.207 39.212 38.000 0.008 0.000 1.342 222 I HN 0.633 nan 8.210 nan 0.000 0.457 223 C N 7.674 127.103 119.300 0.215 0.000 2.346 223 C HA 0.603 5.073 4.460 0.016 0.000 0.326 223 C C -0.301 174.813 174.990 0.208 0.000 1.224 223 C CA -0.401 58.760 59.018 0.238 0.000 1.408 223 C CB 0.394 28.202 27.740 0.114 0.000 2.089 223 C HN 0.876 nan 8.230 nan 0.000 0.456 224 K N 3.494 124.017 120.400 0.206 0.000 2.477 224 K HA 0.609 4.938 4.320 0.016 0.000 0.255 224 K C 0.150 176.710 176.600 -0.067 0.000 0.952 224 K CA -0.456 55.836 56.287 0.008 0.000 0.826 224 K CB 1.982 34.400 32.500 -0.136 0.000 1.331 224 K HN 0.822 nan 8.250 nan 0.000 0.437 225 G N 0.588 109.330 108.800 -0.095 0.000 2.491 225 G HA2 0.290 4.259 3.960 0.016 0.000 0.242 225 G HA3 0.290 4.259 3.960 0.016 0.000 0.242 225 G C -0.485 174.203 174.900 -0.352 0.000 1.266 225 G CA -0.373 44.577 45.100 -0.250 0.000 0.844 225 G HN 0.245 nan 8.290 nan 0.000 0.571 226 V N 2.743 122.396 119.914 -0.436 0.000 2.347 226 V HA 0.148 4.278 4.120 0.016 0.000 0.280 226 V C 0.821 176.741 176.094 -0.290 0.000 1.021 226 V CA -0.488 61.606 62.300 -0.343 0.000 0.847 226 V CB 1.034 32.665 31.823 -0.319 0.000 0.990 226 V HN 0.910 nan 8.190 nan 0.000 0.444 227 N N 2.715 121.293 118.700 -0.202 0.000 2.251 227 N HA 0.034 4.783 4.740 0.016 0.000 0.181 227 N C 0.245 175.678 175.510 -0.128 0.000 1.019 227 N CA 0.490 53.452 53.050 -0.147 0.000 0.862 227 N CB 0.233 38.664 38.487 -0.094 0.000 0.992 227 N HN 0.385 nan 8.380 nan 0.000 0.429 228 K N 1.704 122.043 120.400 -0.102 0.000 2.291 228 K HA 0.156 4.485 4.320 0.016 0.000 0.242 228 K C -0.169 176.248 176.600 -0.304 0.000 1.098 228 K CA 0.079 56.281 56.287 -0.141 0.000 1.036 228 K CB 1.211 33.709 32.500 -0.003 0.000 1.655 228 K HN 0.194 nan 8.250 nan 0.000 0.432 229 E N 0.216 120.193 120.200 -0.371 0.000 2.028 229 E HA -0.188 4.171 4.350 0.016 0.000 0.191 229 E C 1.496 177.685 176.600 -0.685 0.000 0.988 229 E CA 1.249 57.308 56.400 -0.568 0.000 0.799 229 E CB -0.300 28.769 29.700 -1.051 0.000 0.755 229 E HN 0.506 nan 8.360 nan 0.000 0.447 230 Y N 1.031 120.848 120.300 -0.806 0.000 2.200 230 Y HA -0.111 4.446 4.550 0.011 0.000 0.290 230 Y C 1.810 177.464 175.900 -0.410 0.000 1.137 230 Y CA 1.283 59.097 58.100 -0.477 0.000 1.163 230 Y CB -0.099 38.239 38.460 -0.205 0.000 0.988 230 Y HN -0.038 nan 8.280 nan 0.000 0.518 231 L N -0.831 120.102 121.223 -0.484 0.000 2.083 231 L HA -0.240 4.109 4.340 0.016 0.000 0.209 231 L C 2.484 178.678 176.870 -1.127 0.000 1.083 231 L CA 1.565 55.947 54.840 -0.762 0.000 0.752 231 L CB -0.523 41.072 42.059 -0.773 0.000 0.899 231 L HN 0.355 nan 8.230 nan 0.000 0.433 232 M N -0.683 118.264 119.600 -1.089 0.000 2.067 232 M HA -0.279 4.210 4.480 0.016 0.000 0.260 232 M C 2.287 178.148 176.300 -0.733 0.000 1.069 232 M CA 1.927 56.746 55.300 -0.802 0.000 1.117 232 M CB -0.659 31.726 32.600 -0.360 0.000 1.334 232 M HN 0.181 nan 8.290 nan 0.000 0.407 233 Y N 0.355 120.044 120.300 -1.020 0.000 2.128 233 Y HA -0.214 4.343 4.550 0.012 0.000 0.284 233 Y C 2.243 177.721 175.900 -0.704 0.000 1.154 233 Y CA 2.280 59.705 58.100 -1.126 0.000 1.149 233 Y CB -0.839 36.900 38.460 -1.202 0.000 0.976 233 Y HN 0.360 nan 8.280 nan 0.000 0.505 234 S N 0.510 115.734 115.700 -0.794 0.000 2.370 234 S HA -0.258 4.222 4.470 0.016 0.000 0.226 234 S C 2.270 176.570 174.600 -0.501 0.000 1.033 234 S CA 1.266 59.057 58.200 -0.682 0.000 1.011 234 S CB -0.929 61.881 63.200 -0.651 0.000 0.852 234 S HN 0.664 nan 8.310 nan 0.000 0.457 235 A N 1.245 123.800 122.820 -0.441 0.000 1.933 235 A HA 0.045 4.374 4.320 0.016 0.000 0.218 235 A C 2.016 179.483 177.584 -0.194 0.000 1.175 235 A CA 1.036 52.958 52.037 -0.191 0.000 0.628 235 A CB -0.669 18.311 19.000 -0.033 0.000 0.814 235 A HN 0.468 nan 8.150 nan 0.000 0.444 236 L N 0.205 121.111 121.223 -0.530 0.000 2.456 236 L HA -0.097 4.253 4.340 0.016 0.000 0.224 236 L C 2.414 179.111 176.870 -0.287 0.000 1.148 236 L CA 1.445 55.891 54.840 -0.655 0.000 0.825 236 L CB -0.405 40.893 42.059 -1.268 0.000 0.937 236 L HN 0.660 nan 8.230 nan 0.000 0.450 237 T N -3.830 110.536 114.554 -0.312 0.000 3.086 237 T HA 0.165 4.525 4.350 0.016 0.000 0.250 237 T C 0.818 175.498 174.700 -0.032 0.000 1.074 237 T CA -0.270 61.744 62.100 -0.145 0.000 0.988 237 T CB 0.185 68.877 68.868 -0.294 0.000 0.988 237 T HN 0.151 nan 8.240 nan 0.000 0.530 238 R N 0.923 121.429 120.500 0.010 0.000 2.807 238 R HA 0.470 4.819 4.340 0.016 0.000 0.276 238 R C -1.343 174.991 176.300 0.057 0.000 0.979 238 R CA -1.033 55.082 56.100 0.025 0.000 0.928 238 R CB 0.884 31.185 30.300 0.001 0.000 1.191 238 R HN 0.062 nan 8.270 nan 0.000 0.471 239 D N 3.227 123.619 120.400 -0.013 0.000 2.730 239 D HA -0.062 4.588 4.640 0.016 0.000 0.225 239 D C -1.303 174.910 176.300 -0.145 0.000 1.107 239 D CA -0.152 53.792 54.000 -0.092 0.000 0.837 239 D CB 0.670 41.424 40.800 -0.077 0.000 1.171 239 D HN 0.284 nan 8.370 nan 0.000 0.498 240 P HA 0.097 nan 4.420 nan 0.000 0.257 240 P C -0.473 176.437 177.300 -0.649 0.000 1.325 240 P CA 0.001 62.757 63.100 -0.572 0.000 0.850 240 P CB 0.062 31.304 31.700 -0.763 0.000 1.324 241 F N 0.678 120.603 119.950 -0.040 0.000 2.497 241 F HA 0.545 5.081 4.527 0.015 0.000 0.331 241 F C 0.996 176.803 175.800 0.012 0.000 1.060 241 F CA -0.490 57.509 58.000 -0.003 0.000 0.989 241 F CB 1.581 40.575 39.000 -0.012 0.000 1.245 241 F HN -0.193 nan 8.300 nan 0.000 0.486 242 S N -0.731 115.132 115.700 0.271 0.000 2.550 242 S HA 0.618 5.098 4.470 0.016 0.000 0.270 242 S C -1.490 173.233 174.600 0.205 0.000 1.145 242 S CA -1.066 57.241 58.200 0.177 0.000 0.852 242 S CB 1.187 64.438 63.200 0.085 0.000 1.119 242 S HN 0.367 nan 8.310 nan 0.000 0.465 243 V N 2.777 122.759 119.914 0.113 0.000 2.508 243 V HA 0.253 4.382 4.120 0.016 0.000 0.281 243 V C 0.872 176.939 176.094 -0.045 0.000 1.041 243 V CA -0.108 62.169 62.300 -0.038 0.000 1.016 243 V CB 0.215 32.038 31.823 0.001 0.000 0.984 243 V HN 0.917 nan 8.190 nan 0.000 0.478 244 I N 3.129 123.636 120.570 -0.105 0.000 2.512 244 I HA 0.151 4.330 4.170 0.016 0.000 0.247 244 I C 0.911 176.953 176.117 -0.125 0.000 1.094 244 I CA 0.638 61.886 61.300 -0.087 0.000 1.427 244 I CB 0.293 38.244 38.000 -0.082 0.000 1.149 244 I HN 0.810 nan 8.210 nan 0.000 0.438 245 E N 1.288 121.368 120.200 -0.201 0.000 2.412 245 E HA 0.555 4.914 4.350 0.016 0.000 0.279 245 E C -1.346 175.168 176.600 -0.143 0.000 0.984 245 E CA -0.900 55.377 56.400 -0.207 0.000 0.788 245 E CB 2.232 31.708 29.700 -0.373 0.000 1.277 245 E HN 0.264 nan 8.360 nan 0.000 0.455 246 E N 0.097 120.303 120.200 0.010 0.000 2.423 246 E HA 0.289 4.648 4.350 0.016 0.000 0.280 246 E C -0.500 176.158 176.600 0.098 0.000 1.030 246 E CA -0.660 55.795 56.400 0.092 0.000 0.812 246 E CB 1.357 31.156 29.700 0.166 0.000 1.313 246 E HN 0.466 nan 8.360 nan 0.000 0.456 247 S N 0.664 116.316 115.700 -0.081 0.000 2.528 247 S HA 0.135 4.614 4.470 0.016 0.000 0.219 247 S C 0.435 175.093 174.600 0.098 0.000 0.985 247 S CA 0.009 58.198 58.200 -0.017 0.000 0.914 247 S CB -0.059 63.044 63.200 -0.162 0.000 0.776 247 S HN 0.400 nan 8.310 nan 0.000 0.526 248 L N 2.150 123.522 121.223 0.248 0.000 2.491 248 L HA 0.583 4.932 4.340 0.016 0.000 0.267 248 L C -3.105 173.945 176.870 0.299 0.000 0.971 248 L CA -2.103 52.910 54.840 0.288 0.000 0.857 248 L CB 1.684 43.947 42.059 0.341 0.000 1.226 248 L HN -0.199 nan 8.230 nan 0.000 0.408 249 P HA 0.325 nan 4.420 nan 0.000 0.267 249 P C 0.774 178.175 177.300 0.168 0.000 1.209 249 P CA 0.964 64.167 63.100 0.173 0.000 0.763 249 P CB 0.902 32.670 31.700 0.113 0.000 0.816 250 G N 2.077 111.003 108.800 0.209 0.000 2.217 250 G HA2 0.025 3.994 3.960 0.016 0.000 0.246 250 G HA3 0.025 3.994 3.960 0.016 0.000 0.246 250 G C 0.528 175.531 174.900 0.172 0.000 0.990 250 G CA 0.261 45.476 45.100 0.192 0.000 0.627 250 G HN 1.026 nan 8.290 nan 0.000 0.522 251 G N -1.023 107.810 108.800 0.054 0.000 2.796 251 G HA2 0.074 4.044 3.960 0.016 0.000 0.571 251 G HA3 0.074 4.044 3.960 0.016 0.000 0.571 251 G C 0.014 174.586 174.900 -0.546 0.000 1.370 251 G CA -0.215 44.527 45.100 -0.598 0.000 0.856 251 G HN 1.252 nan 8.290 nan 0.000 0.538 252 L N 0.493 121.191 121.223 -0.875 0.000 2.453 252 L HA 0.391 4.741 4.340 0.016 0.000 0.261 252 L C 1.220 177.947 176.870 -0.239 0.000 1.179 252 L CA -0.647 53.860 54.840 -0.555 0.000 0.813 252 L CB 0.433 42.002 42.059 -0.816 0.000 1.110 252 L HN 0.494 nan 8.230 nan 0.000 0.466 253 K N 0.838 121.046 120.400 -0.321 0.000 2.090 253 K HA 0.094 4.423 4.320 0.016 0.000 0.250 253 K C 0.650 177.036 176.600 -0.356 0.000 1.004 253 K CA -0.500 55.615 56.287 -0.286 0.000 0.919 253 K CB 1.170 33.443 32.500 -0.378 0.000 1.045 253 K HN 0.443 nan 8.250 nan 0.000 0.471 254 E N 1.430 121.353 120.200 -0.462 0.000 2.114 254 E HA -0.256 4.104 4.350 0.016 0.000 0.199 254 E C 1.762 178.295 176.600 -0.111 0.000 1.008 254 E CA 1.880 58.079 56.400 -0.335 0.000 0.810 254 E CB -0.115 29.293 29.700 -0.486 0.000 0.739 254 E HN 0.680 nan 8.360 nan 0.000 0.456 255 H N -1.107 117.895 119.070 -0.113 0.000 2.524 255 H HA 0.000 4.561 4.556 0.008 0.000 0.282 255 H C 0.860 176.121 175.328 -0.112 0.000 1.016 255 H CA 1.141 57.138 56.048 -0.085 0.000 1.270 255 H CB -0.054 29.656 29.762 -0.087 0.000 1.394 255 H HN 0.212 nan 8.280 nan 0.000 0.568 256 D N 0.723 120.783 120.400 -0.567 0.000 2.310 256 D HA -0.015 4.635 4.640 0.016 0.000 0.212 256 D C 0.250 176.257 176.300 -0.487 0.000 0.965 256 D CA 0.498 54.182 54.000 -0.527 0.000 0.879 256 D CB -0.076 40.278 40.800 -0.744 0.000 0.921 256 D HN 0.238 nan 8.370 nan 0.000 0.510 257 F N 0.000 119.879 119.950 -0.119 0.000 2.286 257 F HA 0.000 4.535 4.527 0.014 0.000 0.279 257 F CA 0.000 57.955 58.000 -0.074 0.000 1.383 257 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574