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 1ypo_1_H DATA FIRST_RESID 142 DATA SEQUENCE APcPQDWIWH GENcYLFSSG SFNWEKSQEK cLSLDAKLLK INSTADLDFI DATA SEQUENCE QQAISYSSFP FWMGLSRRNP SYPWLWEDGS PLMPHLFRVR GAVSQTYPSG DATA SEQUENCE TcAYIQRGAV YAENcILAAF SIcQKKANL 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 142 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.405 177.584 -0.298 0.000 1.274 142 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 142 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 143 P HA 0.123 nan 4.420 nan 0.000 0.216 143 P C 0.312 177.377 177.300 -0.391 0.000 1.156 143 P CA 0.770 63.516 63.100 -0.589 0.000 0.855 143 P CB 0.250 31.154 31.700 -1.327 0.000 0.786 144 c N -1.166 117.263 118.600 -0.285 0.000 2.779 144 c HA 0.604 5.177 4.570 0.005 0.000 0.314 144 c C -2.316 171.671 174.090 -0.173 0.000 1.231 144 c CA -1.532 54.684 56.329 -0.188 0.000 1.652 144 c CB 1.029 43.566 42.510 0.045 0.000 2.198 144 c HN 0.109 nan 8.230 nan 0.000 0.483 145 P HA 0.254 nan 4.420 nan 0.000 0.274 145 P C -0.693 176.636 177.300 0.048 0.000 1.246 145 P CA -0.304 62.660 63.100 -0.228 0.000 0.795 145 P CB 0.347 31.736 31.700 -0.518 0.000 1.006 146 Q N 0.593 120.458 119.800 0.108 0.000 2.479 146 Q HA -0.019 4.325 4.340 0.005 0.000 0.267 146 Q C -0.013 176.186 176.000 0.331 0.000 1.071 146 Q CA 0.480 56.392 55.803 0.181 0.000 0.935 146 Q CB -0.109 28.703 28.738 0.123 0.000 1.295 146 Q HN 0.451 nan 8.270 nan 0.000 0.476 147 D N -1.782 118.775 120.400 0.261 0.000 2.880 147 D HA -0.183 4.460 4.640 0.005 0.000 0.198 147 D C -1.104 175.364 176.300 0.281 0.000 1.059 147 D CA 1.424 55.564 54.000 0.233 0.000 1.019 147 D CB -0.851 40.066 40.800 0.194 0.000 1.112 147 D HN 0.418 nan 8.370 nan 0.000 0.424 148 W N 0.102 121.484 121.300 0.137 0.000 2.390 148 W HA 0.669 5.333 4.660 0.006 0.000 0.362 148 W C 0.495 177.154 176.519 0.234 0.000 1.206 148 W CA -0.619 56.841 57.345 0.191 0.000 1.355 148 W CB 0.581 30.135 29.460 0.157 0.000 1.278 148 W HN -0.238 nan 8.180 nan 0.000 0.653 149 I N 2.215 123.131 120.570 0.578 0.000 2.355 149 I HA 0.126 4.299 4.170 0.005 0.000 0.288 149 I C -0.809 175.678 176.117 0.617 0.000 0.999 149 I CA -0.825 60.791 61.300 0.527 0.000 1.163 149 I CB 0.638 38.953 38.000 0.526 0.000 1.316 149 I HN 0.280 nan 8.210 nan 0.000 0.454 150 W N 8.197 129.676 121.300 0.299 0.000 2.287 150 W HA 0.344 5.007 4.660 0.006 0.000 0.313 150 W C -0.778 175.878 176.519 0.228 0.000 1.267 150 W CA -0.319 57.154 57.345 0.214 0.000 1.201 150 W CB 0.311 29.837 29.460 0.111 0.000 1.196 150 W HN 0.499 nan 8.180 nan 0.000 0.536 151 H N 5.402 124.369 119.070 -0.171 0.000 3.181 151 H HA 0.462 5.022 4.556 0.006 0.000 0.331 151 H C 0.696 175.805 175.328 -0.365 0.000 0.988 151 H CA 0.144 55.885 56.048 -0.512 0.000 1.449 151 H CB 0.853 30.109 29.762 -0.844 0.000 1.749 151 H HN 0.886 nan 8.280 nan 0.000 0.501 152 G N 4.157 112.391 108.800 -0.945 0.000 2.602 152 G HA2 -0.374 3.590 3.960 0.005 0.000 0.310 152 G HA3 -0.374 3.590 3.960 0.005 0.000 0.310 152 G C 0.850 175.731 174.900 -0.032 0.000 1.183 152 G CA 0.708 45.494 45.100 -0.523 0.000 0.979 152 G HN 0.637 nan 8.290 nan 0.000 0.545 153 E N 1.383 121.588 120.200 0.009 0.000 2.452 153 E HA 0.134 4.487 4.350 0.005 0.000 0.197 153 E C 0.636 177.300 176.600 0.108 0.000 1.022 153 E CA -0.005 56.456 56.400 0.103 0.000 0.890 153 E CB 0.177 29.897 29.700 0.033 0.000 0.918 153 E HN 0.395 nan 8.360 nan 0.000 0.496 154 N N -0.077 118.679 118.700 0.093 0.000 2.619 154 N HA 0.334 5.077 4.740 0.005 0.000 0.294 154 N C -0.981 174.512 175.510 -0.029 0.000 1.279 154 N CA -0.483 52.538 53.050 -0.048 0.000 0.867 154 N CB 1.532 39.871 38.487 -0.246 0.000 1.329 154 N HN -0.094 nan 8.380 nan 0.000 0.557 155 c N 1.356 119.833 118.600 -0.205 0.000 2.369 155 c HA 0.543 5.117 4.570 0.005 0.000 0.322 155 c C -0.782 173.338 174.090 0.050 0.000 1.258 155 c CA -0.777 55.588 56.329 0.061 0.000 1.487 155 c CB -1.087 41.456 42.510 0.054 0.000 2.165 155 c HN 0.546 nan 8.230 nan 0.000 0.483 156 Y N 2.348 123.007 120.300 0.600 0.000 2.487 156 Y HA 0.794 5.347 4.550 0.006 0.000 0.337 156 Y C -0.104 175.945 175.900 0.248 0.000 1.076 156 Y CA -1.113 57.259 58.100 0.453 0.000 1.115 156 Y CB 1.089 39.823 38.460 0.456 0.000 1.235 156 Y HN 0.490 nan 8.280 nan 0.000 0.468 157 L N 2.389 123.596 121.223 -0.028 0.000 2.464 157 L HA 0.601 4.944 4.340 0.005 0.000 0.266 157 L C -2.005 174.840 176.870 -0.042 0.000 0.965 157 L CA -0.746 53.854 54.840 -0.400 0.000 0.833 157 L CB 1.054 42.160 42.059 -1.588 0.000 1.296 157 L HN 0.398 nan 8.230 nan 0.000 0.405 158 F N 3.003 122.877 119.950 -0.127 0.000 2.405 158 F HA 0.484 5.014 4.527 0.005 0.000 0.355 158 F C 0.981 176.806 175.800 0.042 0.000 1.121 158 F CA -0.303 57.717 58.000 0.033 0.000 1.112 158 F CB 1.403 40.440 39.000 0.061 0.000 1.126 158 F HN 0.607 nan 8.300 nan 0.000 0.481 159 S N 1.588 117.426 115.700 0.229 0.000 2.572 159 S HA 0.142 4.615 4.470 0.005 0.000 0.267 159 S C 0.837 175.601 174.600 0.274 0.000 1.361 159 S CA -0.301 58.029 58.200 0.216 0.000 1.009 159 S CB 0.927 64.281 63.200 0.257 0.000 0.888 159 S HN 0.572 nan 8.310 nan 0.000 0.553 160 S N 1.978 117.837 115.700 0.264 0.000 2.339 160 S HA 0.356 4.830 4.470 0.005 0.000 0.189 160 S C 1.409 176.266 174.600 0.427 0.000 0.966 160 S CA 0.092 58.454 58.200 0.269 0.000 0.925 160 S CB -1.320 62.000 63.200 0.200 0.000 0.890 160 S HN 1.110 nan 8.310 nan 0.000 0.539 161 G N 0.917 109.982 108.800 0.440 0.000 2.744 161 G HA2 0.318 4.282 3.960 0.005 0.000 0.257 161 G HA3 0.318 4.282 3.960 0.005 0.000 0.257 161 G C -0.332 174.616 174.900 0.080 0.000 1.244 161 G CA -0.110 45.181 45.100 0.319 0.000 0.916 161 G HN 0.427 nan 8.290 nan 0.000 0.564 162 S N -0.168 115.170 115.700 -0.603 0.000 2.653 162 S HA 0.646 5.119 4.470 0.005 0.000 0.272 162 S C -0.834 173.371 174.600 -0.660 0.000 1.221 162 S CA -0.845 56.910 58.200 -0.741 0.000 1.149 162 S CB -0.366 62.186 63.200 -1.079 0.000 1.029 162 S HN 0.350 nan 8.310 nan 0.000 0.481 163 F N 2.395 122.275 119.950 -0.116 0.000 2.697 163 F HA 0.565 5.096 4.527 0.006 0.000 0.386 163 F C 0.855 176.738 175.800 0.139 0.000 1.154 163 F CA -1.344 56.650 58.000 -0.010 0.000 1.108 163 F CB 0.356 39.357 39.000 0.001 0.000 1.429 163 F HN 0.548 nan 8.300 nan 0.000 0.509 164 N N -1.354 117.561 118.700 0.359 0.000 2.364 164 N HA 0.024 4.767 4.740 0.005 0.000 0.264 164 N C 0.329 175.947 175.510 0.179 0.000 1.263 164 N CA -0.579 52.666 53.050 0.326 0.000 0.959 164 N CB 0.220 38.820 38.487 0.187 0.000 1.204 164 N HN 0.732 nan 8.380 nan 0.000 0.550 165 W N -0.333 120.753 121.300 -0.357 0.000 2.355 165 W HA -0.108 4.555 4.660 0.005 0.000 0.309 165 W C 2.237 178.575 176.519 -0.302 0.000 1.206 165 W CA 1.866 58.770 57.345 -0.735 0.000 1.284 165 W CB -0.223 28.660 29.460 -0.963 0.000 1.145 165 W HN 0.821 nan 8.180 nan 0.000 0.502 166 E N 0.213 120.449 120.200 0.061 0.000 2.049 166 E HA -0.293 4.061 4.350 0.005 0.000 0.198 166 E C 2.198 178.724 176.600 -0.123 0.000 1.007 166 E CA 1.893 58.295 56.400 0.003 0.000 0.809 166 E CB -0.166 29.575 29.700 0.067 0.000 0.749 166 E HN -0.005 nan 8.360 nan 0.000 0.450 167 K N 0.381 120.736 120.400 -0.076 0.000 2.002 167 K HA -0.084 4.240 4.320 0.005 0.000 0.209 167 K C 2.394 178.843 176.600 -0.252 0.000 1.048 167 K CA 1.382 57.583 56.287 -0.144 0.000 0.930 167 K CB -0.716 31.744 32.500 -0.066 0.000 0.714 167 K HN 0.067 nan 8.250 nan 0.000 0.438 168 S N 1.634 117.216 115.700 -0.198 0.000 2.420 168 S HA -0.225 4.248 4.470 0.005 0.000 0.237 168 S C 2.010 176.423 174.600 -0.310 0.000 1.023 168 S CA 1.537 59.618 58.200 -0.198 0.000 0.991 168 S CB -0.153 63.005 63.200 -0.069 0.000 0.792 168 S HN 0.421 nan 8.310 nan 0.000 0.488 169 Q N 0.797 120.332 119.800 -0.442 0.000 2.096 169 Q HA -0.106 4.237 4.340 0.005 0.000 0.197 169 Q C 1.872 177.727 176.000 -0.241 0.000 0.964 169 Q CA 1.147 56.681 55.803 -0.449 0.000 0.838 169 Q CB -0.042 28.335 28.738 -0.601 0.000 0.906 169 Q HN 0.609 nan 8.270 nan 0.000 0.444 170 E N 0.365 120.444 120.200 -0.201 0.000 2.031 170 E HA -0.194 4.159 4.350 0.005 0.000 0.193 170 E C 2.078 178.601 176.600 -0.130 0.000 0.994 170 E CA 1.072 57.390 56.400 -0.138 0.000 0.800 170 E CB 0.054 29.675 29.700 -0.132 0.000 0.752 170 E HN 0.171 nan 8.360 nan 0.000 0.447 171 K N 0.616 120.908 120.400 -0.181 0.000 2.034 171 K HA -0.214 4.109 4.320 0.005 0.000 0.214 171 K C 2.308 178.867 176.600 -0.068 0.000 1.051 171 K CA 1.322 57.517 56.287 -0.155 0.000 0.931 171 K CB -1.064 31.303 32.500 -0.222 0.000 0.715 171 K HN 0.270 nan 8.250 nan 0.000 0.446 172 c N 0.806 119.365 118.600 -0.069 0.000 2.432 172 c HA -0.110 4.463 4.570 0.005 0.000 0.277 172 c C 2.851 176.961 174.090 0.032 0.000 1.249 172 c CA 0.301 56.631 56.329 0.001 0.000 1.725 172 c CB -1.003 41.496 42.510 -0.019 0.000 2.028 172 c HN 0.421 nan 8.230 nan 0.000 0.477 173 L N 2.007 123.220 121.223 -0.015 0.000 1.978 173 L HA -0.205 4.139 4.340 0.005 0.000 0.218 173 L C 2.886 179.764 176.870 0.013 0.000 1.075 173 L CA 2.729 57.567 54.840 -0.004 0.000 0.767 173 L CB -0.820 41.221 42.059 -0.030 0.000 0.890 173 L HN 0.497 nan 8.230 nan 0.000 0.434 174 S N -0.807 114.893 115.700 -0.000 0.000 2.407 174 S HA -0.233 4.240 4.470 0.005 0.000 0.235 174 S C 1.562 176.189 174.600 0.045 0.000 1.036 174 S CA 1.649 59.855 58.200 0.011 0.000 1.013 174 S CB -0.984 62.212 63.200 -0.005 0.000 0.820 174 S HN 0.455 nan 8.310 nan 0.000 0.476 175 L N 2.068 123.344 121.223 0.089 0.000 2.888 175 L HA 0.233 4.576 4.340 0.005 0.000 0.237 175 L C 0.399 177.348 176.870 0.132 0.000 1.288 175 L CA -0.036 54.903 54.840 0.164 0.000 1.110 175 L CB -0.785 41.471 42.059 0.328 0.000 1.441 175 L HN 0.258 nan 8.230 nan 0.000 0.474 176 D N 1.695 122.130 120.400 0.058 0.000 2.720 176 D HA -0.209 4.434 4.640 0.005 0.000 0.229 176 D C -0.118 176.202 176.300 0.033 0.000 1.198 176 D CA 0.990 55.002 54.000 0.019 0.000 0.639 176 D CB -0.192 40.594 40.800 -0.025 0.000 1.003 176 D HN 0.534 nan 8.370 nan 0.000 0.411 177 A N 0.257 123.128 122.820 0.085 0.000 2.529 177 A HA 0.792 5.116 4.320 0.005 0.000 0.296 177 A C -0.593 177.041 177.584 0.083 0.000 1.205 177 A CA -0.243 51.864 52.037 0.116 0.000 0.671 177 A CB 1.362 20.544 19.000 0.303 0.000 1.301 177 A HN 0.270 nan 8.150 nan 0.000 0.450 178 K N -0.313 120.138 120.400 0.085 0.000 2.409 178 K HA 0.815 5.139 4.320 0.005 0.000 0.252 178 K C -1.215 175.424 176.600 0.065 0.000 1.036 178 K CA -0.789 55.531 56.287 0.056 0.000 0.871 178 K CB 1.250 33.786 32.500 0.061 0.000 1.374 178 K HN 0.503 nan 8.250 nan 0.000 0.459 179 L N 1.671 122.923 121.223 0.048 0.000 2.439 179 L HA 0.140 4.483 4.340 0.005 0.000 0.269 179 L C 0.204 177.174 176.870 0.167 0.000 1.179 179 L CA -0.984 53.903 54.840 0.079 0.000 0.828 179 L CB 0.550 42.620 42.059 0.019 0.000 1.106 179 L HN 0.585 nan 8.230 nan 0.000 0.467 180 L N 3.914 125.253 121.223 0.192 0.000 2.706 180 L HA -0.115 4.228 4.340 0.005 0.000 0.282 180 L C 0.054 177.020 176.870 0.160 0.000 1.219 180 L CA 0.981 55.946 54.840 0.208 0.000 0.935 180 L CB -0.256 41.925 42.059 0.203 0.000 1.204 180 L HN 0.530 nan 8.230 nan 0.000 0.491 181 K N 6.762 127.119 120.400 -0.072 0.000 2.521 181 K HA 0.409 4.732 4.320 0.005 0.000 0.248 181 K C -0.916 175.362 176.600 -0.536 0.000 0.978 181 K CA -0.532 55.332 56.287 -0.706 0.000 0.947 181 K CB 0.470 32.535 32.500 -0.725 0.000 1.165 181 K HN 0.723 nan 8.250 nan 0.000 0.445 182 I N 4.431 124.759 120.570 -0.404 0.000 2.347 182 I HA 0.012 4.186 4.170 0.005 0.000 0.294 182 I C 1.037 177.182 176.117 0.047 0.000 1.090 182 I CA -0.022 61.309 61.300 0.052 0.000 1.314 182 I CB 0.592 38.827 38.000 0.392 0.000 1.423 182 I HN 0.774 nan 8.210 nan 0.000 0.503 183 N N 3.583 122.281 118.700 -0.003 0.000 2.282 183 N HA 0.018 4.761 4.740 0.005 0.000 0.185 183 N C 0.172 175.730 175.510 0.080 0.000 1.099 183 N CA 0.016 53.078 53.050 0.020 0.000 0.878 183 N CB 0.565 39.028 38.487 -0.040 0.000 0.993 183 N HN 0.711 nan 8.380 nan 0.000 0.481 184 S N -1.808 113.954 115.700 0.104 0.000 2.671 184 S HA 0.171 4.644 4.470 0.005 0.000 0.277 184 S C 0.960 175.633 174.600 0.121 0.000 1.165 184 S CA -0.383 57.877 58.200 0.099 0.000 0.822 184 S CB 1.018 64.264 63.200 0.076 0.000 1.150 184 S HN 0.110 nan 8.310 nan 0.000 0.479 185 T N -1.562 113.052 114.554 0.100 0.000 2.915 185 T HA 0.044 4.398 4.350 0.005 0.000 0.269 185 T C 1.937 176.695 174.700 0.097 0.000 1.071 185 T CA 1.170 63.330 62.100 0.099 0.000 1.132 185 T CB -0.890 68.022 68.868 0.073 0.000 0.878 185 T HN 1.014 nan 8.240 nan 0.000 0.479 186 A N 2.238 125.116 122.820 0.097 0.000 1.930 186 A HA -0.067 4.256 4.320 0.005 0.000 0.217 186 A C 2.217 179.895 177.584 0.157 0.000 1.175 186 A CA 1.473 53.577 52.037 0.112 0.000 0.627 186 A CB -0.545 18.514 19.000 0.098 0.000 0.815 186 A HN 0.516 nan 8.150 nan 0.000 0.443 187 D N -0.286 120.210 120.400 0.159 0.000 2.123 187 D HA -0.108 4.536 4.640 0.005 0.000 0.200 187 D C 1.846 178.231 176.300 0.142 0.000 0.976 187 D CA 1.130 55.240 54.000 0.184 0.000 0.831 187 D CB -0.396 40.505 40.800 0.168 0.000 0.974 187 D HN 0.337 nan 8.370 nan 0.000 0.469 188 L N 1.619 122.919 121.223 0.128 0.000 2.127 188 L HA -0.171 4.172 4.340 0.005 0.000 0.211 188 L C 1.407 178.291 176.870 0.022 0.000 1.089 188 L CA 1.784 56.679 54.840 0.092 0.000 0.757 188 L CB -0.404 41.745 42.059 0.151 0.000 0.899 188 L HN -0.147 nan 8.230 nan 0.000 0.434 189 D N -1.134 119.291 120.400 0.042 0.000 2.091 189 D HA -0.205 4.438 4.640 0.005 0.000 0.199 189 D C 1.980 178.246 176.300 -0.057 0.000 0.980 189 D CA 1.526 55.527 54.000 0.002 0.000 0.831 189 D CB -0.491 40.331 40.800 0.036 0.000 0.987 189 D HN 0.377 nan 8.370 nan 0.000 0.460 190 F N 2.210 122.051 119.950 -0.182 0.000 2.063 190 F HA -0.253 4.278 4.527 0.006 0.000 0.298 190 F C 2.094 177.693 175.800 -0.335 0.000 1.109 190 F CA 1.373 59.159 58.000 -0.356 0.000 1.212 190 F CB -0.370 38.202 39.000 -0.713 0.000 0.973 190 F HN -0.153 nan 8.300 nan 0.000 0.480 191 I N 0.942 121.120 120.570 -0.654 0.000 2.163 191 I HA -0.299 3.874 4.170 0.005 0.000 0.243 191 I C 2.510 178.332 176.117 -0.492 0.000 1.085 191 I CA 1.993 62.877 61.300 -0.693 0.000 1.347 191 I CB -1.554 36.246 38.000 -0.333 0.000 1.044 191 I HN 0.416 nan 8.210 nan 0.000 0.408 192 Q N 1.439 121.051 119.800 -0.313 0.000 2.096 192 Q HA -0.265 4.078 4.340 0.005 0.000 0.204 192 Q C 2.147 177.966 176.000 -0.302 0.000 0.982 192 Q CA 2.195 57.854 55.803 -0.240 0.000 0.850 192 Q CB -0.769 27.884 28.738 -0.141 0.000 0.901 192 Q HN 0.524 nan 8.270 nan 0.000 0.422 193 Q N 0.321 119.922 119.800 -0.332 0.000 1.993 193 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 193 Q C 2.037 177.754 176.000 -0.472 0.000 0.984 193 Q CA 2.171 57.773 55.803 -0.335 0.000 0.837 193 Q CB -0.760 27.819 28.738 -0.265 0.000 0.902 193 Q HN 0.528 nan 8.270 nan 0.000 0.423 194 A N 1.441 123.919 122.820 -0.570 0.000 2.093 194 A HA -0.163 4.160 4.320 0.005 0.000 0.222 194 A C 1.940 179.192 177.584 -0.553 0.000 1.162 194 A CA 1.775 53.486 52.037 -0.543 0.000 0.655 194 A CB -0.796 17.855 19.000 -0.582 0.000 0.805 194 A HN 0.677 nan 8.150 nan 0.000 0.461 195 I N -3.377 116.880 120.570 -0.521 0.000 4.009 195 I HA 0.147 4.320 4.170 0.005 0.000 0.331 195 I C 1.567 177.380 176.117 -0.507 0.000 1.462 195 I CA 0.732 61.748 61.300 -0.472 0.000 1.117 195 I CB -0.069 37.705 38.000 -0.378 0.000 1.091 195 I HN 0.152 nan 8.210 nan 0.000 0.410 196 S N 2.279 117.599 115.700 -0.634 0.000 2.380 196 S HA -0.276 4.197 4.470 0.005 0.000 0.229 196 S C 1.357 175.758 174.600 -0.330 0.000 1.043 196 S CA 1.609 59.553 58.200 -0.427 0.000 1.038 196 S CB -1.294 61.682 63.200 -0.373 0.000 0.872 196 S HN 0.754 nan 8.310 nan 0.000 0.456 197 Y N 1.683 121.923 120.300 -0.100 0.000 2.955 197 Y HA 0.757 5.310 4.550 0.005 0.000 0.386 197 Y C 0.298 176.122 175.900 -0.126 0.000 1.069 197 Y CA -1.127 56.908 58.100 -0.108 0.000 1.764 197 Y CB -0.983 37.409 38.460 -0.114 0.000 1.646 197 Y HN 0.206 nan 8.280 nan 0.000 0.486 198 S N 0.345 116.029 115.700 -0.026 0.000 2.652 198 S HA 0.322 4.795 4.470 0.005 0.000 0.273 198 S C 0.383 174.968 174.600 -0.025 0.000 1.172 198 S CA -0.139 58.035 58.200 -0.044 0.000 1.009 198 S CB 0.498 63.789 63.200 0.152 0.000 1.094 198 S HN 0.480 nan 8.310 nan 0.000 0.471 199 S N 3.751 119.365 115.700 -0.143 0.000 2.593 199 S HA 0.328 4.801 4.470 0.005 0.000 0.217 199 S C 0.460 175.130 174.600 0.116 0.000 0.966 199 S CA -0.385 57.799 58.200 -0.027 0.000 0.914 199 S CB -0.496 62.669 63.200 -0.060 0.000 0.776 199 S HN 0.659 nan 8.310 nan 0.000 0.523 200 F N 3.856 123.837 119.950 0.052 0.000 2.518 200 F HA 0.280 4.810 4.527 0.004 0.000 0.359 200 F C -1.932 173.812 175.800 -0.093 0.000 1.118 200 F CA -2.382 55.591 58.000 -0.045 0.000 1.287 200 F CB 0.551 39.519 39.000 -0.053 0.000 1.132 200 F HN 0.065 nan 8.300 nan 0.000 0.587 201 P HA 0.233 nan 4.420 nan 0.000 0.288 201 P C -1.292 175.783 177.300 -0.374 0.000 1.267 201 P CA -0.193 62.711 63.100 -0.327 0.000 0.815 201 P CB 0.955 32.052 31.700 -1.005 0.000 0.989 202 F N 1.435 121.326 119.950 -0.097 0.000 2.477 202 F HA 0.356 4.886 4.527 0.005 0.000 0.335 202 F C 0.429 176.310 175.800 0.135 0.000 1.130 202 F CA -0.474 57.528 58.000 0.002 0.000 0.948 202 F CB 0.891 39.898 39.000 0.011 0.000 1.154 202 F HN 0.320 nan 8.300 nan 0.000 0.439 203 W N 4.886 126.364 121.300 0.297 0.000 2.112 203 W HA 0.476 5.140 4.660 0.006 0.000 0.349 203 W C 0.311 177.025 176.519 0.326 0.000 1.289 203 W CA -0.693 56.865 57.345 0.355 0.000 1.256 203 W CB 0.616 30.254 29.460 0.296 0.000 1.148 203 W HN 0.409 nan 8.180 nan 0.000 0.590 204 M N 0.467 120.513 119.600 0.742 0.000 2.744 204 M HA 0.654 5.137 4.480 0.005 0.000 0.283 204 M C 0.641 177.370 176.300 0.715 0.000 1.275 204 M CA -0.873 54.774 55.300 0.577 0.000 0.796 204 M CB 1.161 34.076 32.600 0.525 0.000 1.739 204 M HN 0.453 nan 8.290 nan 0.000 0.454 205 G N 0.764 110.004 108.800 0.732 0.000 3.279 205 G HA2 0.393 4.356 3.960 0.005 0.000 0.230 205 G HA3 0.393 4.356 3.960 0.005 0.000 0.230 205 G C -0.600 174.788 174.900 0.814 0.000 1.230 205 G CA 0.005 45.604 45.100 0.832 0.000 0.891 205 G HN 0.433 nan 8.290 nan 0.000 0.518 206 L N 1.902 123.373 121.223 0.413 0.000 2.307 206 L HA 0.720 5.063 4.340 0.005 0.000 0.284 206 L C 0.040 176.880 176.870 -0.050 0.000 1.023 206 L CA -0.098 54.644 54.840 -0.164 0.000 0.810 206 L CB 1.835 43.461 42.059 -0.722 0.000 1.231 206 L HN 0.159 nan 8.230 nan 0.000 0.423 207 S N 4.014 119.712 115.700 -0.002 0.000 2.703 207 S HA 0.905 5.378 4.470 0.005 0.000 0.273 207 S C -1.173 173.413 174.600 -0.023 0.000 1.178 207 S CA -0.985 57.202 58.200 -0.022 0.000 0.838 207 S CB 1.830 64.616 63.200 -0.690 0.000 1.178 207 S HN 0.887 nan 8.310 nan 0.000 0.494 208 R N -0.522 119.828 120.500 -0.251 0.000 2.725 208 R HA 0.508 4.851 4.340 0.005 0.000 0.254 208 R C -0.112 175.959 176.300 -0.380 0.000 1.076 208 R CA -0.979 54.883 56.100 -0.396 0.000 0.940 208 R CB 0.617 30.552 30.300 -0.608 0.000 1.260 208 R HN 0.591 nan 8.270 nan 0.000 0.466 209 R N 0.735 120.968 120.500 -0.445 0.000 2.073 209 R HA -0.099 4.244 4.340 0.005 0.000 0.234 209 R C 0.108 176.325 176.300 -0.137 0.000 1.134 209 R CA 2.439 58.354 56.100 -0.309 0.000 0.952 209 R CB -0.327 29.705 30.300 -0.446 0.000 0.850 209 R HN 0.821 nan 8.270 nan 0.000 0.433 210 N N -2.962 115.721 118.700 -0.028 0.000 2.934 210 N HA 0.159 4.902 4.740 0.005 0.000 0.253 210 N C -2.703 172.740 175.510 -0.113 0.000 1.466 210 N CA -1.405 51.611 53.050 -0.058 0.000 0.858 210 N CB 1.422 39.908 38.487 -0.002 0.000 1.459 210 N HN -0.409 nan 8.380 nan 0.000 0.532 211 P HA -0.174 nan 4.420 nan 0.000 0.219 211 P C 0.592 177.780 177.300 -0.187 0.000 1.144 211 P CA 1.642 64.621 63.100 -0.201 0.000 0.806 211 P CB 0.004 31.617 31.700 -0.146 0.000 0.771 212 S N -3.678 111.914 115.700 -0.181 0.000 2.603 212 S HA -0.024 4.449 4.470 0.005 0.000 0.220 212 S C 0.282 174.676 174.600 -0.343 0.000 0.967 212 S CA -0.014 58.028 58.200 -0.262 0.000 0.920 212 S CB -0.915 62.092 63.200 -0.321 0.000 0.773 212 S HN 0.091 nan 8.310 nan 0.000 0.529 213 Y N 2.895 123.060 120.300 -0.225 0.000 2.360 213 Y HA 0.527 5.080 4.550 0.005 0.000 0.337 213 Y C -2.332 173.392 175.900 -0.293 0.000 1.039 213 Y CA -2.632 55.334 58.100 -0.223 0.000 1.109 213 Y CB 1.327 39.652 38.460 -0.226 0.000 1.201 213 Y HN 0.070 nan 8.280 nan 0.000 0.458 214 P HA -0.040 nan 4.420 nan 0.000 0.275 214 P C -1.012 176.239 177.300 -0.081 0.000 1.228 214 P CA -0.362 62.691 63.100 -0.078 0.000 0.786 214 P CB 0.812 32.510 31.700 -0.004 0.000 0.927 215 W N 2.408 123.666 121.300 -0.071 0.000 2.210 215 W HA 0.310 4.972 4.660 0.004 0.000 0.330 215 W C 0.360 176.768 176.519 -0.186 0.000 1.334 215 W CA 0.057 57.315 57.345 -0.146 0.000 1.227 215 W CB 0.087 29.440 29.460 -0.178 0.000 1.178 215 W HN 0.152 nan 8.180 nan 0.000 0.560 216 L N 1.662 122.904 121.223 0.032 0.000 2.409 216 L HA 0.481 4.825 4.340 0.005 0.000 0.255 216 L C -0.245 176.556 176.870 -0.115 0.000 1.027 216 L CA -1.172 53.641 54.840 -0.046 0.000 0.834 216 L CB 1.373 43.462 42.059 0.050 0.000 1.426 216 L HN 0.502 nan 8.230 nan 0.000 0.411 217 W N 0.088 121.496 121.300 0.180 0.000 1.779 217 W HA 0.242 4.905 4.660 0.006 0.000 0.531 217 W C 1.542 178.183 176.519 0.203 0.000 2.111 217 W CA -0.150 57.318 57.345 0.205 0.000 2.396 217 W CB 0.209 29.777 29.460 0.180 0.000 1.997 217 W HN 0.498 nan 8.180 nan 0.000 0.791 218 E N -0.023 120.489 120.200 0.520 0.000 2.140 218 E HA -0.151 4.202 4.350 0.005 0.000 0.191 218 E C 1.326 178.076 176.600 0.249 0.000 0.973 218 E CA 1.182 57.793 56.400 0.352 0.000 0.829 218 E CB -0.240 29.641 29.700 0.303 0.000 0.781 218 E HN 0.459 nan 8.360 nan 0.000 0.466 219 D N -0.524 120.028 120.400 0.252 0.000 2.378 219 D HA -0.001 4.642 4.640 0.005 0.000 0.227 219 D C 1.217 177.620 176.300 0.172 0.000 1.012 219 D CA 0.788 54.893 54.000 0.176 0.000 0.905 219 D CB 0.049 40.935 40.800 0.144 0.000 0.895 219 D HN 0.216 nan 8.370 nan 0.000 0.532 220 G N -0.094 108.830 108.800 0.206 0.000 2.179 220 G HA2 -0.302 3.661 3.960 0.005 0.000 0.260 220 G HA3 -0.302 3.661 3.960 0.005 0.000 0.260 220 G C 0.422 175.429 174.900 0.177 0.000 0.977 220 G CA 0.405 45.602 45.100 0.161 0.000 0.641 220 G HN 0.820 nan 8.290 nan 0.000 0.533 221 S N 0.961 116.814 115.700 0.255 0.000 2.603 221 S HA 0.732 5.206 4.470 0.005 0.000 0.268 221 S C -1.448 173.334 174.600 0.304 0.000 1.317 221 S CA -0.714 57.645 58.200 0.265 0.000 1.012 221 S CB 2.502 65.871 63.200 0.281 0.000 0.926 221 S HN 0.394 nan 8.310 nan 0.000 0.539 222 P HA 0.272 nan 4.420 nan 0.000 0.277 222 P C -0.837 176.590 177.300 0.212 0.000 1.271 222 P CA -0.723 62.472 63.100 0.158 0.000 0.795 222 P CB 0.449 32.213 31.700 0.106 0.000 1.101 223 L N 1.095 122.371 121.223 0.088 0.000 2.276 223 L HA 0.274 4.617 4.340 0.005 0.000 0.286 223 L C 0.363 177.246 176.870 0.021 0.000 1.061 223 L CA -0.485 54.390 54.840 0.058 0.000 0.807 223 L CB -0.036 41.947 42.059 -0.126 0.000 1.177 223 L HN 0.248 nan 8.230 nan 0.000 0.429 224 M N 7.935 127.569 119.600 0.056 0.000 2.327 224 M HA 0.118 4.602 4.480 0.005 0.000 0.353 224 M C -2.053 174.185 176.300 -0.103 0.000 1.539 224 M CA -1.403 53.899 55.300 0.004 0.000 1.039 224 M CB -0.100 32.522 32.600 0.037 0.000 1.967 224 M HN 0.415 nan 8.290 nan 0.000 0.459 225 P HA -0.001 nan 4.420 nan 0.000 0.268 225 P C -0.440 176.743 177.300 -0.197 0.000 1.204 225 P CA 0.468 63.416 63.100 -0.253 0.000 0.768 225 P CB 0.311 31.862 31.700 -0.248 0.000 0.842 226 H N 0.286 119.304 119.070 -0.086 0.000 2.976 226 H HA -0.102 4.457 4.556 0.005 0.000 0.273 226 H C 0.599 175.884 175.328 -0.072 0.000 1.259 226 H CA 0.329 56.338 56.048 -0.064 0.000 1.122 226 H CB -1.947 27.797 29.762 -0.029 0.000 1.298 226 H HN 0.429 nan 8.280 nan 0.000 0.379 227 L N -0.974 120.190 121.223 -0.097 0.000 2.276 227 L HA 0.165 4.508 4.340 0.005 0.000 0.194 227 L C 0.890 177.767 176.870 0.012 0.000 1.099 227 L CA 1.075 55.866 54.840 -0.082 0.000 0.800 227 L CB 0.196 42.101 42.059 -0.257 0.000 0.994 227 L HN 0.122 nan 8.230 nan 0.000 0.475 228 F N -2.238 117.722 119.950 0.016 0.000 2.662 228 F HA 0.535 5.066 4.527 0.005 0.000 0.312 228 F C -0.507 175.246 175.800 -0.078 0.000 1.113 228 F CA -1.556 56.426 58.000 -0.031 0.000 0.951 228 F CB 1.079 40.053 39.000 -0.044 0.000 1.344 228 F HN -0.250 nan 8.300 nan 0.000 0.462 229 R N 1.986 122.608 120.500 0.204 0.000 2.294 229 R HA 0.682 5.025 4.340 0.005 0.000 0.319 229 R C -1.559 174.759 176.300 0.031 0.000 0.984 229 R CA -0.637 55.506 56.100 0.071 0.000 0.861 229 R CB 1.505 31.811 30.300 0.010 0.000 1.104 229 R HN 0.750 nan 8.270 nan 0.000 0.451 230 V N 5.906 125.812 119.914 -0.013 0.000 2.555 230 V HA 0.258 4.381 4.120 0.005 0.000 0.286 230 V C 0.769 176.778 176.094 -0.142 0.000 1.044 230 V CA 0.077 62.275 62.300 -0.171 0.000 1.026 230 V CB 1.111 32.730 31.823 -0.340 0.000 0.981 230 V HN 0.834 nan 8.190 nan 0.000 0.480 231 R N 2.282 122.634 120.500 -0.247 0.000 3.024 231 R HA 0.797 5.140 4.340 0.005 0.000 0.224 231 R C 0.713 177.012 176.300 -0.001 0.000 1.490 231 R CA -0.096 55.914 56.100 -0.151 0.000 1.057 231 R CB 0.772 30.877 30.300 -0.324 0.000 1.723 231 R HN 0.990 nan 8.270 nan 0.000 0.520 232 G N 0.272 109.139 108.800 0.111 0.000 2.562 232 G HA2 -0.271 3.692 3.960 0.005 0.000 0.250 232 G HA3 -0.271 3.692 3.960 0.005 0.000 0.250 232 G C -0.329 174.671 174.900 0.167 0.000 1.269 232 G CA -0.155 45.050 45.100 0.176 0.000 0.919 232 G HN 0.771 nan 8.290 nan 0.000 0.574 233 A N 0.215 123.160 122.820 0.209 0.000 3.051 233 A HA 0.488 4.811 4.320 0.005 0.000 0.275 233 A C 1.650 179.378 177.584 0.240 0.000 1.900 233 A CA 1.163 53.340 52.037 0.234 0.000 1.496 233 A CB -0.948 18.267 19.000 0.359 0.000 1.013 233 A HN 2.251 nan 8.150 nan 0.000 0.611 234 V N -0.122 119.908 119.914 0.194 0.000 3.577 234 V HA 0.122 4.245 4.120 0.005 0.000 0.294 234 V C 1.062 177.207 176.094 0.086 0.000 1.317 234 V CA 1.109 63.540 62.300 0.219 0.000 1.169 234 V CB -0.822 31.149 31.823 0.247 0.000 1.011 234 V HN 0.900 nan 8.190 nan 0.000 0.426 235 S N -2.260 113.462 115.700 0.036 0.000 2.744 235 S HA 0.332 4.805 4.470 0.005 0.000 0.265 235 S C 0.549 175.094 174.600 -0.092 0.000 1.065 235 S CA -0.463 57.720 58.200 -0.029 0.000 1.191 235 S CB 0.179 63.373 63.200 -0.009 0.000 1.150 235 S HN 0.521 nan 8.310 nan 0.000 0.646 236 Q N 1.736 121.458 119.800 -0.130 0.000 2.316 236 Q HA 0.667 5.010 4.340 0.005 0.000 0.215 236 Q C -0.704 175.004 176.000 -0.488 0.000 1.020 236 Q CA 0.217 55.831 55.803 -0.316 0.000 0.970 236 Q CB 0.708 29.200 28.738 -0.411 0.000 1.187 236 Q HN 0.253 nan 8.270 nan 0.000 0.546 237 T N 0.815 114.992 114.554 -0.628 0.000 2.928 237 T HA 0.562 4.915 4.350 0.005 0.000 0.296 237 T C -1.386 172.969 174.700 -0.575 0.000 1.000 237 T CA -0.568 61.244 62.100 -0.481 0.000 0.989 237 T CB 0.320 69.053 68.868 -0.225 0.000 1.005 237 T HN 0.321 nan 8.240 nan 0.000 0.442 238 Y N 1.847 122.140 120.300 -0.011 0.000 2.485 238 Y HA 0.377 4.929 4.550 0.004 0.000 0.345 238 Y C -1.728 174.164 175.900 -0.013 0.000 0.998 238 Y CA -2.588 55.511 58.100 -0.002 0.000 1.059 238 Y CB 1.135 39.603 38.460 0.013 0.000 1.234 238 Y HN 0.407 nan 8.280 nan 0.000 0.461 239 P HA -0.223 nan 4.420 nan 0.000 0.215 239 P C 1.295 178.632 177.300 0.063 0.000 1.157 239 P CA 2.463 65.610 63.100 0.078 0.000 0.874 239 P CB 0.136 31.878 31.700 0.072 0.000 0.790 240 S N -2.117 113.631 115.700 0.080 0.000 2.522 240 S HA 0.309 4.782 4.470 0.005 0.000 0.227 240 S C 1.130 175.735 174.600 0.008 0.000 0.986 240 S CA 0.338 58.561 58.200 0.038 0.000 0.929 240 S CB -1.034 62.186 63.200 0.034 0.000 0.769 240 S HN 0.438 nan 8.310 nan 0.000 0.529 241 G N -0.042 108.797 108.800 0.064 0.000 2.655 241 G HA2 0.012 3.976 3.960 0.005 0.000 0.680 241 G HA3 0.012 3.976 3.960 0.005 0.000 0.680 241 G C -0.708 174.257 174.900 0.108 0.000 1.302 241 G CA -0.585 44.524 45.100 0.015 0.000 0.872 241 G HN 0.516 nan 8.290 nan 0.000 0.540 242 T N 0.166 114.751 114.554 0.051 0.000 2.779 242 T HA 0.608 4.962 4.350 0.005 0.000 0.280 242 T C 0.013 174.746 174.700 0.056 0.000 0.987 242 T CA -0.086 62.119 62.100 0.176 0.000 0.966 242 T CB 1.239 70.255 68.868 0.248 0.000 0.933 242 T HN 0.885 nan 8.240 nan 0.000 0.442 243 c N 2.308 120.921 118.600 0.022 0.000 2.562 243 c HA 0.942 5.516 4.570 0.005 0.000 0.332 243 c C 0.644 174.870 174.090 0.228 0.000 1.201 243 c CA -0.839 55.376 56.329 -0.190 0.000 1.803 243 c CB 1.062 42.962 42.510 -1.016 0.000 2.328 243 c HN 1.040 nan 8.230 nan 0.000 0.500 244 A N 0.986 123.897 122.820 0.152 0.000 2.324 244 A HA 0.882 5.205 4.320 0.005 0.000 0.330 244 A C -1.180 176.690 177.584 0.476 0.000 1.165 244 A CA -0.292 51.807 52.037 0.103 0.000 0.813 244 A CB 0.619 19.439 19.000 -0.300 0.000 1.197 244 A HN 1.111 nan 8.150 nan 0.000 0.484 245 Y N 0.295 120.763 120.300 0.280 0.000 2.492 245 Y HA 0.724 5.276 4.550 0.004 0.000 0.346 245 Y C -1.079 174.901 175.900 0.134 0.000 0.997 245 Y CA -2.131 56.113 58.100 0.241 0.000 1.025 245 Y CB 0.712 39.172 38.460 -0.001 0.000 1.263 245 Y HN 0.594 nan 8.280 nan 0.000 0.454 246 I N 3.447 124.238 120.570 0.367 0.000 2.440 246 I HA 0.531 4.704 4.170 0.005 0.000 0.294 246 I C -0.746 175.601 176.117 0.384 0.000 0.995 246 I CA -0.039 61.391 61.300 0.217 0.000 1.306 246 I CB 1.174 39.209 38.000 0.058 0.000 1.407 246 I HN 0.869 nan 8.210 nan 0.000 0.501 247 Q N 6.193 126.209 119.800 0.360 0.000 2.430 247 Q HA 0.340 4.683 4.340 0.005 0.000 0.253 247 Q C -0.655 175.515 176.000 0.283 0.000 0.945 247 Q CA -0.656 55.346 55.803 0.331 0.000 0.964 247 Q CB 0.854 29.795 28.738 0.338 0.000 1.460 247 Q HN 0.683 nan 8.270 nan 0.000 0.428 248 R N 1.916 122.504 120.500 0.148 0.000 3.878 248 R HA -0.206 4.138 4.340 0.005 0.000 0.330 248 R C 0.655 176.995 176.300 0.066 0.000 1.186 248 R CA 1.411 57.569 56.100 0.098 0.000 0.885 248 R CB -2.282 28.104 30.300 0.143 0.000 1.377 248 R HN 1.490 nan 8.270 nan 0.000 0.523 249 G N -1.855 106.968 108.800 0.038 0.000 2.143 249 G HA2 -0.174 3.789 3.960 0.005 0.000 0.249 249 G HA3 -0.174 3.789 3.960 0.005 0.000 0.249 249 G C 0.195 175.082 174.900 -0.021 0.000 0.981 249 G CA 0.631 45.723 45.100 -0.012 0.000 0.665 249 G HN 1.122 nan 8.290 nan 0.000 0.528 250 A N -1.231 121.591 122.820 0.003 0.000 2.430 250 A HA 0.926 5.249 4.320 0.005 0.000 0.300 250 A C -0.293 177.133 177.584 -0.264 0.000 1.124 250 A CA -0.182 51.763 52.037 -0.153 0.000 0.766 250 A CB 2.091 20.961 19.000 -0.216 0.000 1.328 250 A HN 1.168 nan 8.150 nan 0.000 0.424 251 V N 0.644 120.242 119.914 -0.527 0.000 2.547 251 V HA 0.576 4.700 4.120 0.005 0.000 0.299 251 V C -1.208 174.419 176.094 -0.777 0.000 1.040 251 V CA -0.212 61.742 62.300 -0.575 0.000 0.913 251 V CB 0.995 32.342 31.823 -0.794 0.000 0.992 251 V HN 0.741 nan 8.190 nan 0.000 0.449 252 Y N 1.246 121.182 120.300 -0.607 0.000 2.512 252 Y HA 0.742 5.295 4.550 0.004 0.000 0.348 252 Y C 0.225 175.784 175.900 -0.569 0.000 0.990 252 Y CA -1.032 56.702 58.100 -0.610 0.000 1.033 252 Y CB 1.973 39.951 38.460 -0.803 0.000 1.259 252 Y HN 0.663 nan 8.280 nan 0.000 0.461 253 A N 1.982 124.755 122.820 -0.078 0.000 2.252 253 A HA 0.671 4.994 4.320 0.005 0.000 0.309 253 A C -0.566 177.154 177.584 0.227 0.000 1.285 253 A CA -0.374 51.737 52.037 0.125 0.000 0.900 253 A CB 0.509 19.725 19.000 0.360 0.000 1.157 253 A HN 0.690 nan 8.150 nan 0.000 0.536 254 E N 1.950 122.341 120.200 0.319 0.000 2.359 254 E HA 0.299 4.652 4.350 0.005 0.000 0.266 254 E C -0.430 176.321 176.600 0.251 0.000 0.920 254 E CA -0.786 55.815 56.400 0.335 0.000 0.788 254 E CB 1.041 31.035 29.700 0.491 0.000 1.279 254 E HN 0.575 nan 8.360 nan 0.000 0.438 255 N N 1.616 120.251 118.700 -0.108 0.000 2.454 255 N HA -0.037 4.707 4.740 0.005 0.000 0.260 255 N C 0.256 175.794 175.510 0.048 0.000 1.218 255 N CA 0.095 52.882 53.050 -0.437 0.000 0.904 255 N CB 0.392 38.418 38.487 -0.768 0.000 1.065 255 N HN 0.548 nan 8.380 nan 0.000 0.462 256 c N 2.977 121.565 118.600 -0.020 0.000 2.466 256 c HA -0.041 4.532 4.570 0.005 0.000 0.283 256 c C 2.083 176.219 174.090 0.077 0.000 1.472 256 c CA -0.237 56.053 56.329 -0.065 0.000 1.765 256 c CB -1.643 40.744 42.510 -0.205 0.000 1.724 256 c HN 0.815 nan 8.230 nan 0.000 0.560 257 I N -1.841 118.771 120.570 0.071 0.000 3.684 257 I HA 0.233 4.406 4.170 0.005 0.000 0.304 257 I C 0.465 176.653 176.117 0.117 0.000 1.278 257 I CA 0.569 61.919 61.300 0.082 0.000 1.272 257 I CB -0.859 37.162 38.000 0.034 0.000 1.029 257 I HN 0.084 nan 8.210 nan 0.000 0.458 258 L N 1.799 123.140 121.223 0.195 0.000 2.375 258 L HA 0.700 5.043 4.340 0.005 0.000 0.271 258 L C 0.627 177.626 176.870 0.215 0.000 1.107 258 L CA -0.813 54.110 54.840 0.138 0.000 0.806 258 L CB 1.122 43.222 42.059 0.068 0.000 1.146 258 L HN 0.237 nan 8.230 nan 0.000 0.447 259 A N 2.490 125.309 122.820 -0.002 0.000 2.327 259 A HA 0.831 5.154 4.320 0.005 0.000 0.283 259 A C -0.202 177.170 177.584 -0.354 0.000 1.127 259 A CA 0.085 52.069 52.037 -0.090 0.000 0.810 259 A CB 0.870 19.733 19.000 -0.227 0.000 1.066 259 A HN 0.862 nan 8.150 nan 0.000 0.492 260 A N 0.978 123.544 122.820 -0.423 0.000 2.586 260 A HA 0.658 4.981 4.320 0.005 0.000 0.291 260 A C -0.905 176.315 177.584 -0.606 0.000 1.062 260 A CA -0.750 50.818 52.037 -0.782 0.000 0.666 260 A CB 0.183 18.517 19.000 -1.111 0.000 1.281 260 A HN 0.726 nan 8.150 nan 0.000 0.421 261 F N 1.338 121.018 119.950 -0.449 0.000 2.403 261 F HA 0.561 5.090 4.527 0.005 0.000 0.320 261 F C 1.440 177.198 175.800 -0.070 0.000 1.176 261 F CA 0.905 58.748 58.000 -0.263 0.000 1.206 261 F CB 1.326 40.023 39.000 -0.505 0.000 1.235 261 F HN 0.723 nan 8.300 nan 0.000 0.565 262 S N 0.527 116.428 115.700 0.334 0.000 2.806 262 S HA 0.841 5.314 4.470 0.005 0.000 0.315 262 S C -0.996 173.764 174.600 0.266 0.000 1.127 262 S CA -0.845 57.559 58.200 0.339 0.000 0.918 262 S CB 1.895 65.245 63.200 0.250 0.000 1.240 262 S HN 0.479 nan 8.310 nan 0.000 0.552 263 I N 0.748 121.403 120.570 0.141 0.000 2.500 263 I HA 0.328 4.501 4.170 0.005 0.000 0.286 263 I C -1.034 175.097 176.117 0.025 0.000 1.063 263 I CA -0.575 60.698 61.300 -0.045 0.000 1.062 263 I CB 1.642 39.503 38.000 -0.231 0.000 1.223 263 I HN 0.669 nan 8.210 nan 0.000 0.435 264 c N 4.803 123.391 118.600 -0.020 0.000 2.405 264 c HA 0.619 5.192 4.570 0.005 0.000 0.365 264 c C 0.155 174.324 174.090 0.133 0.000 1.233 264 c CA -0.332 56.016 56.329 0.032 0.000 2.230 264 c CB 1.005 43.496 42.510 -0.031 0.000 2.443 264 c HN 0.782 nan 8.230 nan 0.000 0.556 265 Q N 2.505 122.408 119.800 0.172 0.000 2.416 265 Q HA 0.782 5.125 4.340 0.005 0.000 0.281 265 Q C -1.533 174.512 176.000 0.076 0.000 1.067 265 Q CA -0.607 55.243 55.803 0.078 0.000 0.809 265 Q CB 2.014 30.762 28.738 0.018 0.000 1.418 265 Q HN 0.916 nan 8.270 nan 0.000 0.411 266 K N 0.840 121.223 120.400 -0.029 0.000 2.615 266 K HA 0.454 4.777 4.320 0.005 0.000 0.291 266 K C -1.356 175.178 176.600 -0.109 0.000 1.017 266 K CA -1.144 55.112 56.287 -0.052 0.000 0.882 266 K CB 1.378 33.845 32.500 -0.054 0.000 1.522 266 K HN 0.490 nan 8.250 nan 0.000 0.412 267 K N 0.705 121.051 120.400 -0.090 0.000 2.382 267 K HA 0.304 4.628 4.320 0.005 0.000 0.275 267 K C 0.090 176.628 176.600 -0.104 0.000 1.009 267 K CA -0.151 56.088 56.287 -0.080 0.000 0.970 267 K CB 0.922 33.383 32.500 -0.064 0.000 0.934 267 K HN 0.632 nan 8.250 nan 0.000 0.479 268 A N 2.251 125.028 122.820 -0.072 0.000 2.313 268 A HA 0.130 4.453 4.320 0.005 0.000 0.261 268 A C -0.074 177.415 177.584 -0.159 0.000 1.090 268 A CA -0.444 51.520 52.037 -0.121 0.000 0.807 268 A CB 0.303 19.269 19.000 -0.057 0.000 1.055 268 A HN 0.747 nan 8.150 nan 0.000 0.492 269 N N 0.660 119.221 118.700 -0.231 0.000 2.621 269 N HA 0.482 5.226 4.740 0.005 0.000 0.237 269 N C -1.386 173.992 175.510 -0.221 0.000 0.997 269 N CA -0.157 52.774 53.050 -0.198 0.000 0.918 269 N CB 0.112 38.480 38.487 -0.199 0.000 1.122 269 N HN 0.430 nan 8.380 nan 0.000 0.510 270 L N 0.000 121.126 121.223 -0.162 0.000 2.949 270 L HA 0.000 4.343 4.340 0.005 0.000 0.249 270 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 270 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502