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 2h2r_1_A DATA FIRST_RESID 158 DATA SEQUENCE FVcNTcPEKW INFQRKcYYF GKGTKQWVHA RYAcDDMEGQ LVSIHSPEEQ DATA SEQUENCE DFLTKRASHT GSWIGLRNLD LKGEFIWVDG SHVDYSNWAP GEPTSRSQSE DATA SEQUENCE DcVMMRGSGR WNDAFcDRKL GAWVcDRLAT cTPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 158 F HA 0.000 nan 4.527 nan 0.000 0.279 158 F C 0.000 175.781 175.800 -0.032 0.000 0.967 158 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 158 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 159 V N 2.007 121.974 119.914 0.089 0.000 2.472 159 V HA 0.738 4.858 4.120 -0.000 0.000 0.290 159 V C -0.857 175.269 176.094 0.054 0.000 1.037 159 V CA -0.313 62.014 62.300 0.045 0.000 0.908 159 V CB 1.318 33.141 31.823 0.001 0.000 0.985 159 V HN 0.882 nan 8.190 nan 0.000 0.454 160 c N 7.182 125.796 118.600 0.024 0.000 2.492 160 c HA 0.574 5.144 4.570 -0.000 0.000 0.284 160 c C 0.512 174.590 174.090 -0.020 0.000 1.082 160 c CA -0.286 56.048 56.329 0.008 0.000 1.555 160 c CB -1.036 41.469 42.510 -0.007 0.000 1.798 160 c HN 1.024 nan 8.230 nan 0.000 0.413 161 N N -0.947 117.745 118.700 -0.012 0.000 2.217 161 N HA 0.016 4.756 4.740 -0.000 0.000 0.239 161 N C -0.420 175.092 175.510 0.004 0.000 1.330 161 N CA -0.227 52.815 53.050 -0.014 0.000 0.838 161 N CB -0.101 38.375 38.487 -0.019 0.000 1.287 161 N HN 0.331 nan 8.380 nan 0.000 0.498 162 T N 1.018 115.571 114.554 -0.003 0.000 2.771 162 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 162 T C -0.469 174.219 174.700 -0.019 0.000 0.954 162 T CA -0.094 62.006 62.100 0.000 0.000 1.045 162 T CB 0.660 69.526 68.868 -0.003 0.000 0.917 162 T HN 0.249 nan 8.240 nan 0.000 0.484 163 c N 4.873 123.478 118.600 0.008 0.000 2.614 163 c HA 0.684 5.253 4.570 -0.000 0.000 0.320 163 c C -1.967 172.118 174.090 -0.008 0.000 1.200 163 c CA -1.556 54.765 56.329 -0.013 0.000 1.700 163 c CB 1.180 43.754 42.510 0.107 0.000 2.275 163 c HN 0.673 nan 8.230 nan 0.000 0.492 164 P HA 0.157 nan 4.420 nan 0.000 0.272 164 P C -0.364 177.044 177.300 0.180 0.000 1.230 164 P CA -0.189 62.884 63.100 -0.045 0.000 0.788 164 P CB 0.288 31.840 31.700 -0.247 0.000 0.949 165 E N 1.504 121.808 120.200 0.174 0.000 2.708 165 E HA -0.191 4.158 4.350 -0.000 0.000 0.260 165 E C -0.071 176.755 176.600 0.376 0.000 0.937 165 E CA 0.645 57.176 56.400 0.219 0.000 0.953 165 E CB -0.110 29.680 29.700 0.149 0.000 0.915 165 E HN 0.390 nan 8.360 nan 0.000 0.487 166 K N 1.461 122.056 120.400 0.326 0.000 3.583 166 K HA -0.194 4.126 4.320 -0.000 0.000 0.287 166 K C -0.893 175.913 176.600 0.345 0.000 1.269 166 K CA 1.247 57.718 56.287 0.306 0.000 0.998 166 K CB -1.385 31.288 32.500 0.287 0.000 1.284 166 K HN 0.475 nan 8.250 nan 0.000 0.472 167 W N 1.469 122.911 121.300 0.236 0.000 2.436 167 W HA 0.558 5.218 4.660 -0.000 0.000 0.347 167 W C 0.446 177.112 176.519 0.246 0.000 1.136 167 W CA -0.802 56.699 57.345 0.260 0.000 1.286 167 W CB 0.518 30.089 29.460 0.185 0.000 1.253 167 W HN -0.151 nan 8.180 nan 0.000 0.617 168 I N 2.404 123.308 120.570 0.558 0.000 2.406 168 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 168 I C -0.017 176.427 176.117 0.545 0.000 0.999 168 I CA -1.301 60.313 61.300 0.524 0.000 1.124 168 I CB 0.797 39.185 38.000 0.647 0.000 1.289 168 I HN 0.478 nan 8.210 nan 0.000 0.441 169 N N 5.634 124.554 118.700 0.366 0.000 2.514 169 N HA 0.272 5.012 4.740 -0.000 0.000 0.277 169 N C -1.803 173.818 175.510 0.186 0.000 1.126 169 N CA -0.065 53.138 53.050 0.255 0.000 0.978 169 N CB 1.192 39.761 38.487 0.138 0.000 1.106 169 N HN 0.399 nan 8.380 nan 0.000 0.461 170 F N 3.355 123.250 119.950 -0.092 0.000 2.562 170 F HA 0.233 4.760 4.527 -0.000 0.000 0.319 170 F C 0.496 176.223 175.800 -0.121 0.000 1.154 170 F CA -0.091 57.684 58.000 -0.374 0.000 0.931 170 F CB 0.991 39.194 39.000 -1.329 0.000 1.198 170 F HN 0.767 nan 8.300 nan 0.000 0.444 171 Q N 3.190 122.507 119.800 -0.806 0.000 1.802 171 Q HA -0.322 4.018 4.340 -0.000 0.000 0.387 171 Q C 0.303 176.165 176.000 -0.231 0.000 0.822 171 Q CA 1.932 57.399 55.803 -0.560 0.000 0.840 171 Q CB -0.643 27.698 28.738 -0.662 0.000 3.553 171 Q HN 0.777 nan 8.270 nan 0.000 0.735 172 R N 1.527 121.937 120.500 -0.150 0.000 2.466 172 R HA 0.257 4.596 4.340 -0.000 0.000 0.279 172 R C -0.097 176.157 176.300 -0.076 0.000 0.976 172 R CA 0.110 56.155 56.100 -0.092 0.000 1.081 172 R CB 0.375 30.627 30.300 -0.080 0.000 1.215 172 R HN 0.167 nan 8.270 nan 0.000 0.546 173 K N -0.121 120.249 120.400 -0.050 0.000 2.352 173 K HA 0.501 4.821 4.320 -0.000 0.000 0.240 173 K C -0.900 175.645 176.600 -0.091 0.000 1.017 173 K CA -0.728 55.484 56.287 -0.126 0.000 0.851 173 K CB 2.306 34.673 32.500 -0.220 0.000 1.261 173 K HN -0.074 nan 8.250 nan 0.000 0.451 174 c N 1.035 119.498 118.600 -0.229 0.000 2.507 174 c HA 0.599 5.169 4.570 -0.000 0.000 0.319 174 c C -1.243 172.848 174.090 0.001 0.000 1.208 174 c CA -1.009 55.344 56.329 0.040 0.000 1.619 174 c CB -0.034 42.495 42.510 0.030 0.000 2.230 174 c HN 0.660 nan 8.230 nan 0.000 0.492 175 Y N 0.220 120.833 120.300 0.522 0.000 2.477 175 Y HA 0.566 5.116 4.550 -0.000 0.000 0.347 175 Y C -0.544 175.346 175.900 -0.017 0.000 0.981 175 Y CA -0.745 57.507 58.100 0.254 0.000 1.033 175 Y CB 1.313 39.864 38.460 0.151 0.000 1.245 175 Y HN 0.698 nan 8.280 nan 0.000 0.455 176 Y N 2.759 122.722 120.300 -0.561 0.000 2.361 176 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 176 Y C -1.822 173.591 175.900 -0.812 0.000 0.965 176 Y CA -1.829 55.749 58.100 -0.871 0.000 1.091 176 Y CB 0.786 38.319 38.460 -1.545 0.000 1.182 176 Y HN 0.520 nan 8.280 nan 0.000 0.450 177 F N 5.215 124.596 119.950 -0.948 0.000 2.303 177 F HA 0.489 5.015 4.527 -0.000 0.000 0.368 177 F C 0.918 176.062 175.800 -1.094 0.000 1.105 177 F CA -0.637 56.900 58.000 -0.771 0.000 1.153 177 F CB 0.818 39.509 39.000 -0.516 0.000 1.362 177 F HN 0.676 nan 8.300 nan 0.000 0.511 178 G N 2.916 111.017 108.800 -1.166 0.000 2.444 178 G HA2 0.552 4.512 3.960 -0.000 0.000 0.268 178 G HA3 0.552 4.512 3.960 -0.000 0.000 0.268 178 G C -0.740 173.320 174.900 -1.400 0.000 1.203 178 G CA -0.660 43.505 45.100 -1.558 0.000 0.835 178 G HN 0.452 nan 8.290 nan 0.000 0.543 179 K N 0.209 120.110 120.400 -0.832 0.000 2.427 179 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 179 K C -0.293 176.367 176.600 0.101 0.000 0.931 179 K CA -0.515 55.594 56.287 -0.296 0.000 0.793 179 K CB 2.555 34.960 32.500 -0.158 0.000 1.211 179 K HN 1.102 nan 8.250 nan 0.000 0.426 180 G N 0.901 109.885 108.800 0.305 0.000 2.326 180 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.478 180 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.478 180 G C -0.972 174.198 174.900 0.449 0.000 1.551 180 G CA -1.113 44.217 45.100 0.384 0.000 0.946 180 G HN 0.334 nan 8.290 nan 0.000 0.671 181 T N 2.852 117.571 114.554 0.274 0.000 2.799 181 T HA 0.504 4.853 4.350 -0.000 0.000 0.296 181 T C 0.232 175.079 174.700 0.245 0.000 0.947 181 T CA 0.273 62.516 62.100 0.238 0.000 1.141 181 T CB 0.429 69.398 68.868 0.168 0.000 0.891 181 T HN 0.536 nan 8.240 nan 0.000 0.533 182 K N 3.068 123.637 120.400 0.282 0.000 2.523 182 K HA 0.271 4.590 4.320 -0.000 0.000 0.257 182 K C -0.399 176.374 176.600 0.289 0.000 0.932 182 K CA -0.851 55.583 56.287 0.244 0.000 0.812 182 K CB 2.775 35.283 32.500 0.013 0.000 1.326 182 K HN 0.560 nan 8.250 nan 0.000 0.433 183 Q N 0.374 120.091 119.800 -0.138 0.000 2.396 183 Q HA 0.040 4.380 4.340 -0.000 0.000 0.221 183 Q C 0.674 176.345 176.000 -0.547 0.000 1.025 183 Q CA -0.138 55.510 55.803 -0.258 0.000 0.946 183 Q CB 0.787 29.096 28.738 -0.714 0.000 1.224 183 Q HN 0.668 nan 8.270 nan 0.000 0.539 184 W N 1.045 121.682 121.300 -1.105 0.000 2.335 184 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 184 W C 1.738 177.765 176.519 -0.821 0.000 1.213 184 W CA 1.609 58.004 57.345 -1.583 0.000 1.274 184 W CB -0.258 28.242 29.460 -1.600 0.000 1.148 184 W HN 0.454 nan 8.180 nan 0.000 0.498 185 V N 0.556 120.258 119.914 -0.354 0.000 2.667 185 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 185 V C 2.165 177.908 176.094 -0.585 0.000 1.065 185 V CA 2.417 64.426 62.300 -0.485 0.000 1.083 185 V CB -0.724 30.958 31.823 -0.234 0.000 0.692 185 V HN 0.309 nan 8.190 nan 0.000 0.468 186 H N 0.022 118.840 119.070 -0.420 0.000 2.319 186 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 186 H C 2.353 177.391 175.328 -0.484 0.000 1.092 186 H CA 1.144 57.016 56.048 -0.292 0.000 1.302 186 H CB -0.127 29.522 29.762 -0.188 0.000 1.373 186 H HN 0.548 nan 8.280 nan 0.000 0.497 187 A N 1.504 124.002 122.820 -0.536 0.000 1.902 187 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 187 A C 2.322 179.487 177.584 -0.698 0.000 1.181 187 A CA 1.232 52.778 52.037 -0.818 0.000 0.623 187 A CB -0.520 18.096 19.000 -0.641 0.000 0.818 187 A HN 0.277 nan 8.150 nan 0.000 0.443 188 R N -1.178 118.811 120.500 -0.852 0.000 2.094 188 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 188 R C 1.964 178.050 176.300 -0.357 0.000 1.137 188 R CA 2.213 57.858 56.100 -0.758 0.000 0.943 188 R CB -0.537 29.102 30.300 -1.102 0.000 0.850 188 R HN 0.722 nan 8.270 nan 0.000 0.433 189 Y N -0.132 120.000 120.300 -0.280 0.000 2.242 189 Y HA -0.175 4.374 4.550 -0.000 0.000 0.291 189 Y C 2.564 178.364 175.900 -0.167 0.000 1.137 189 Y CA 0.379 58.373 58.100 -0.177 0.000 1.181 189 Y CB -0.181 38.193 38.460 -0.143 0.000 0.989 189 Y HN 0.281 nan 8.280 nan 0.000 0.527 190 A N -0.436 122.326 122.820 -0.096 0.000 1.908 190 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 190 A C 2.244 179.826 177.584 -0.002 0.000 1.181 190 A CA 1.820 53.790 52.037 -0.113 0.000 0.627 190 A CB -1.420 17.366 19.000 -0.356 0.000 0.818 190 A HN 0.589 nan 8.150 nan 0.000 0.445 191 c N -0.505 118.088 118.600 -0.010 0.000 2.453 191 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 191 c C 2.377 176.526 174.090 0.098 0.000 1.262 191 c CA 0.991 57.383 56.329 0.104 0.000 1.718 191 c CB -1.195 41.376 42.510 0.100 0.000 2.031 191 c HN 0.605 nan 8.230 nan 0.000 0.480 192 D N 0.974 121.408 120.400 0.056 0.000 2.149 192 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 192 D C 1.512 177.844 176.300 0.053 0.000 0.990 192 D CA 1.363 55.400 54.000 0.062 0.000 0.839 192 D CB -0.576 40.272 40.800 0.080 0.000 0.948 192 D HN 0.487 nan 8.370 nan 0.000 0.460 193 D N -0.084 120.343 120.400 0.045 0.000 2.312 193 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 193 D C 1.736 178.062 176.300 0.043 0.000 0.964 193 D CA 0.378 54.393 54.000 0.026 0.000 0.877 193 D CB -0.147 40.657 40.800 0.008 0.000 0.924 193 D HN 0.438 nan 8.370 nan 0.000 0.515 194 M N -1.441 118.210 119.600 0.085 0.000 2.560 194 M HA 0.330 4.810 4.480 -0.000 0.000 0.297 194 M C -0.548 175.857 176.300 0.175 0.000 1.201 194 M CA -0.044 55.342 55.300 0.144 0.000 0.973 194 M CB 0.302 32.993 32.600 0.153 0.000 1.401 194 M HN -0.301 nan 8.290 nan 0.000 0.497 195 E N 0.401 120.650 120.200 0.083 0.000 2.513 195 E HA -0.151 4.198 4.350 -0.000 0.000 0.257 195 E C 0.262 176.860 176.600 -0.003 0.000 1.098 195 E CA 0.393 56.799 56.400 0.010 0.000 0.752 195 E CB -1.734 27.934 29.700 -0.053 0.000 1.324 195 E HN 0.899 nan 8.360 nan 0.000 0.403 196 G N 0.155 109.032 108.800 0.128 0.000 3.243 196 G HA2 0.665 4.625 3.960 -0.000 0.000 0.248 196 G HA3 0.665 4.625 3.960 -0.000 0.000 0.248 196 G C -0.894 174.081 174.900 0.126 0.000 1.267 196 G CA -0.169 45.028 45.100 0.162 0.000 0.906 196 G HN 0.112 nan 8.290 nan 0.000 0.592 197 Q N -0.981 118.900 119.800 0.136 0.000 2.462 197 Q HA 0.498 4.838 4.340 -0.000 0.000 0.285 197 Q C -1.300 174.760 176.000 0.100 0.000 1.035 197 Q CA -0.896 54.958 55.803 0.086 0.000 0.799 197 Q CB 1.776 30.554 28.738 0.067 0.000 1.452 197 Q HN 0.438 nan 8.270 nan 0.000 0.404 198 L N 1.436 122.688 121.223 0.048 0.000 2.525 198 L HA 0.051 4.391 4.340 -0.000 0.000 0.278 198 L C 0.607 177.564 176.870 0.145 0.000 1.218 198 L CA -0.239 54.650 54.840 0.082 0.000 0.878 198 L CB 0.697 42.738 42.059 -0.029 0.000 1.127 198 L HN 0.531 nan 8.230 nan 0.000 0.492 199 V N 4.261 124.266 119.914 0.152 0.000 2.788 199 V HA 0.049 4.168 4.120 -0.000 0.000 0.307 199 V C 0.566 176.674 176.094 0.024 0.000 1.069 199 V CA 0.150 62.515 62.300 0.108 0.000 1.173 199 V CB 1.389 33.302 31.823 0.150 0.000 0.925 199 V HN 0.921 nan 8.190 nan 0.000 0.492 200 S N 7.290 122.866 115.700 -0.207 0.000 2.537 200 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 200 S C -0.818 173.249 174.600 -0.887 0.000 1.092 200 S CA -0.839 56.803 58.200 -0.929 0.000 1.048 200 S CB 1.617 64.372 63.200 -0.741 0.000 1.053 200 S HN 0.620 nan 8.310 nan 0.000 0.501 201 I N 2.625 122.281 120.570 -1.522 0.000 2.478 201 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 201 I C -0.271 175.564 176.117 -0.470 0.000 1.042 201 I CA -0.555 60.421 61.300 -0.541 0.000 1.067 201 I CB 1.754 39.761 38.000 0.011 0.000 1.233 201 I HN 0.804 nan 8.210 nan 0.000 0.431 202 H N 3.579 122.625 119.070 -0.040 0.000 3.052 202 H HA 0.290 4.845 4.556 -0.000 0.000 0.257 202 H C -0.192 175.127 175.328 -0.016 0.000 1.193 202 H CA 0.002 56.086 56.048 0.061 0.000 1.072 202 H CB 1.161 30.920 29.762 -0.004 0.000 1.685 202 H HN 0.663 nan 8.280 nan 0.000 0.630 203 S N -0.880 114.660 115.700 -0.267 0.000 2.567 203 S HA 0.271 4.740 4.470 -0.000 0.000 0.270 203 S C -2.642 171.440 174.600 -0.863 0.000 1.152 203 S CA -1.112 56.842 58.200 -0.410 0.000 0.835 203 S CB 2.871 66.022 63.200 -0.081 0.000 1.115 203 S HN -0.276 nan 8.310 nan 0.000 0.459 204 P HA -0.021 nan 4.420 nan 0.000 0.218 204 P C 0.909 178.118 177.300 -0.152 0.000 1.148 204 P CA 1.349 64.258 63.100 -0.319 0.000 0.822 204 P CB 0.025 31.715 31.700 -0.016 0.000 0.784 205 E N -0.315 119.849 120.200 -0.060 0.000 2.072 205 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 205 E C 2.069 178.667 176.600 -0.004 0.000 0.985 205 E CA 1.032 57.472 56.400 0.067 0.000 0.801 205 E CB -0.692 29.142 29.700 0.224 0.000 0.750 205 E HN 0.404 nan 8.360 nan 0.000 0.452 206 E N 0.326 120.549 120.200 0.038 0.000 2.051 206 E HA -0.292 4.057 4.350 -0.000 0.000 0.192 206 E C 2.072 178.611 176.600 -0.102 0.000 0.991 206 E CA 1.202 57.595 56.400 -0.012 0.000 0.799 206 E CB 0.037 29.795 29.700 0.097 0.000 0.748 206 E HN 0.075 nan 8.360 nan 0.000 0.449 207 Q N 1.203 120.938 119.800 -0.108 0.000 2.096 207 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 207 Q C 1.570 177.551 176.000 -0.031 0.000 0.982 207 Q CA 2.334 58.143 55.803 0.010 0.000 0.850 207 Q CB -0.397 28.396 28.738 0.093 0.000 0.901 207 Q HN 0.375 nan 8.270 nan 0.000 0.422 208 D N -1.231 119.120 120.400 -0.081 0.000 2.117 208 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 208 D C 1.603 177.803 176.300 -0.166 0.000 0.987 208 D CA 1.210 55.155 54.000 -0.091 0.000 0.829 208 D CB -0.371 40.389 40.800 -0.066 0.000 0.961 208 D HN 0.379 nan 8.370 nan 0.000 0.460 209 F N 0.630 120.299 119.950 -0.469 0.000 2.095 209 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 209 F C 1.808 177.392 175.800 -0.360 0.000 1.104 209 F CA 1.398 59.037 58.000 -0.601 0.000 1.232 209 F CB -0.113 38.129 39.000 -1.264 0.000 0.987 209 F HN 0.009 nan 8.300 nan 0.000 0.475 210 L N -0.648 120.403 121.223 -0.287 0.000 2.072 210 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 210 L C 2.360 179.126 176.870 -0.174 0.000 1.079 210 L CA 1.557 56.283 54.840 -0.190 0.000 0.752 210 L CB -1.178 40.903 42.059 0.036 0.000 0.906 210 L HN 0.103 nan 8.230 nan 0.000 0.436 211 T N -0.300 114.182 114.554 -0.121 0.000 2.759 211 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 211 T C 1.829 176.429 174.700 -0.167 0.000 1.042 211 T CA 1.272 63.318 62.100 -0.090 0.000 1.140 211 T CB -0.123 68.716 68.868 -0.047 0.000 0.864 211 T HN 0.259 nan 8.240 nan 0.000 0.455 212 K N 0.424 120.674 120.400 -0.250 0.000 2.362 212 K HA 0.040 4.359 4.320 -0.000 0.000 0.200 212 K C 1.816 178.198 176.600 -0.364 0.000 1.046 212 K CA 0.802 56.924 56.287 -0.276 0.000 0.952 212 K CB 0.082 32.406 32.500 -0.293 0.000 0.753 212 K HN 0.211 nan 8.250 nan 0.000 0.466 213 R N -0.512 119.704 120.500 -0.474 0.000 2.565 213 R HA 0.247 4.587 4.340 -0.000 0.000 0.347 213 R C -0.492 175.543 176.300 -0.441 0.000 1.010 213 R CA -0.285 55.426 56.100 -0.648 0.000 1.126 213 R CB 1.311 30.817 30.300 -1.324 0.000 1.331 213 R HN -0.039 nan 8.270 nan 0.000 0.552 214 A N 1.448 124.132 122.820 -0.227 0.000 2.454 214 A HA 0.205 4.525 4.320 -0.000 0.000 0.260 214 A C 0.343 177.877 177.584 -0.083 0.000 1.106 214 A CA -0.008 51.973 52.037 -0.094 0.000 0.780 214 A CB 0.641 19.621 19.000 -0.034 0.000 1.044 214 A HN 0.175 nan 8.150 nan 0.000 0.498 215 S N 0.839 116.502 115.700 -0.062 0.000 2.546 215 S HA -0.061 4.409 4.470 -0.000 0.000 0.290 215 S C 1.361 175.952 174.600 -0.015 0.000 1.290 215 S CA 0.072 58.244 58.200 -0.046 0.000 1.069 215 S CB -0.063 63.104 63.200 -0.054 0.000 0.846 215 S HN 0.869 nan 8.310 nan 0.000 0.495 216 H N 3.492 122.521 119.070 -0.069 0.000 2.456 216 H HA -0.077 4.479 4.556 -0.000 0.000 0.296 216 H C 1.415 176.717 175.328 -0.042 0.000 1.079 216 H CA 1.810 57.826 56.048 -0.053 0.000 1.322 216 H CB 0.000 29.731 29.762 -0.052 0.000 1.388 216 H HN 0.751 nan 8.280 nan 0.000 0.538 217 T N -2.158 112.286 114.554 -0.183 0.000 3.186 217 T HA 0.426 4.776 4.350 -0.000 0.000 0.257 217 T C 0.668 175.268 174.700 -0.167 0.000 1.029 217 T CA 0.207 62.181 62.100 -0.211 0.000 0.916 217 T CB 0.166 68.984 68.868 -0.083 0.000 1.041 217 T HN 0.607 nan 8.240 nan 0.000 0.562 218 G N 0.332 109.041 108.800 -0.151 0.000 2.784 218 G HA2 0.196 4.156 3.960 -0.000 0.000 0.686 218 G HA3 0.196 4.156 3.960 -0.000 0.000 0.686 218 G C -0.763 174.046 174.900 -0.152 0.000 1.156 218 G CA -0.693 44.315 45.100 -0.154 0.000 0.757 218 G HN 0.601 nan 8.290 nan 0.000 0.642 219 S N 0.365 115.988 115.700 -0.129 0.000 2.541 219 S HA 0.684 5.154 4.470 -0.000 0.000 0.280 219 S C -0.447 174.153 174.600 -0.001 0.000 1.112 219 S CA -0.668 57.501 58.200 -0.051 0.000 0.925 219 S CB 1.356 64.581 63.200 0.041 0.000 1.067 219 S HN 0.664 nan 8.310 nan 0.000 0.479 220 W N 3.459 124.881 121.300 0.203 0.000 2.190 220 W HA 0.490 5.150 4.660 -0.000 0.000 0.330 220 W C 0.548 177.174 176.519 0.177 0.000 1.299 220 W CA -0.553 56.919 57.345 0.212 0.000 1.215 220 W CB 0.335 29.900 29.460 0.175 0.000 1.147 220 W HN 0.568 nan 8.180 nan 0.000 0.563 221 I N -0.435 120.438 120.570 0.505 0.000 3.206 221 I HA 0.788 4.958 4.170 -0.000 0.000 0.313 221 I C 0.891 177.281 176.117 0.456 0.000 1.103 221 I CA -1.383 60.121 61.300 0.340 0.000 0.985 221 I CB 1.737 39.827 38.000 0.149 0.000 1.240 221 I HN 0.501 nan 8.210 nan 0.000 0.464 222 G N 2.093 111.162 108.800 0.449 0.000 3.424 222 G HA2 0.352 4.312 3.960 -0.000 0.000 0.263 222 G HA3 0.352 4.312 3.960 -0.000 0.000 0.263 222 G C -0.395 174.809 174.900 0.505 0.000 1.310 222 G CA 0.090 45.503 45.100 0.522 0.000 1.089 222 G HN 0.344 nan 8.290 nan 0.000 0.534 223 L N 0.321 121.648 121.223 0.172 0.000 2.329 223 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 223 L C -0.256 176.548 176.870 -0.111 0.000 1.014 223 L CA -0.934 53.717 54.840 -0.314 0.000 0.814 223 L CB 1.462 42.902 42.059 -1.032 0.000 1.257 223 L HN 0.034 nan 8.230 nan 0.000 0.424 224 R N 2.814 123.253 120.500 -0.101 0.000 2.643 224 R HA 0.374 4.714 4.340 -0.000 0.000 0.269 224 R C -1.569 174.587 176.300 -0.240 0.000 1.037 224 R CA -0.918 55.050 56.100 -0.220 0.000 0.894 224 R CB 1.936 31.933 30.300 -0.504 0.000 1.238 224 R HN 0.600 nan 8.270 nan 0.000 0.459 225 N N 2.909 121.313 118.700 -0.495 0.000 2.446 225 N HA 0.286 5.026 4.740 -0.000 0.000 0.265 225 N C -1.572 173.646 175.510 -0.487 0.000 0.975 225 N CA -0.424 52.138 53.050 -0.814 0.000 0.928 225 N CB 1.111 38.615 38.487 -1.639 0.000 1.160 225 N HN 0.447 nan 8.380 nan 0.000 0.495 226 L N 3.547 124.555 121.223 -0.359 0.000 2.287 226 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 226 L C 1.217 177.957 176.870 -0.216 0.000 1.022 226 L CA -0.488 54.204 54.840 -0.248 0.000 0.814 226 L CB 1.088 43.037 42.059 -0.182 0.000 1.217 226 L HN 0.571 nan 8.230 nan 0.000 0.420 227 D N 3.570 123.859 120.400 -0.185 0.000 2.239 227 D HA -0.271 4.369 4.640 -0.000 0.000 0.202 227 D C 1.324 177.561 176.300 -0.105 0.000 0.993 227 D CA 1.533 55.448 54.000 -0.143 0.000 0.874 227 D CB -0.069 40.666 40.800 -0.110 0.000 0.922 227 D HN 0.557 nan 8.370 nan 0.000 0.464 228 L N -0.931 120.236 121.223 -0.094 0.000 2.554 228 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 228 L C 1.924 178.764 176.870 -0.050 0.000 1.137 228 L CA 0.506 55.309 54.840 -0.061 0.000 0.863 228 L CB -0.024 42.005 42.059 -0.051 0.000 0.985 228 L HN 0.036 nan 8.230 nan 0.000 0.451 229 K N -1.090 119.269 120.400 -0.068 0.000 2.391 229 K HA 0.252 4.571 4.320 -0.000 0.000 0.197 229 K C 1.441 178.013 176.600 -0.048 0.000 1.087 229 K CA 0.652 56.914 56.287 -0.041 0.000 1.012 229 K CB 1.310 33.785 32.500 -0.042 0.000 0.925 229 K HN 0.208 nan 8.250 nan 0.000 0.547 230 G N 2.784 111.528 108.800 -0.094 0.000 2.550 230 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.233 230 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.233 230 G C 0.147 174.952 174.900 -0.158 0.000 1.170 230 G CA 0.823 45.861 45.100 -0.104 0.000 0.693 230 G HN 0.510 nan 8.290 nan 0.000 0.512 231 E N 0.149 120.279 120.200 -0.117 0.000 2.243 231 E HA 0.679 5.029 4.350 -0.000 0.000 0.260 231 E C -0.766 175.720 176.600 -0.189 0.000 0.985 231 E CA -1.289 55.065 56.400 -0.077 0.000 0.858 231 E CB 1.027 30.779 29.700 0.087 0.000 1.210 231 E HN 0.149 nan 8.360 nan 0.000 0.411 232 F N 0.843 120.783 119.950 -0.017 0.000 2.495 232 F HA 0.288 4.814 4.527 -0.000 0.000 0.365 232 F C 0.235 175.940 175.800 -0.158 0.000 1.090 232 F CA 0.137 58.083 58.000 -0.091 0.000 1.235 232 F CB 0.460 39.444 39.000 -0.027 0.000 1.119 232 F HN 0.228 nan 8.300 nan 0.000 0.562 233 I N 2.461 122.977 120.570 -0.089 0.000 2.582 233 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 233 I C -0.907 175.136 176.117 -0.123 0.000 1.066 233 I CA -0.909 60.305 61.300 -0.143 0.000 1.053 233 I CB 1.671 39.583 38.000 -0.147 0.000 1.241 233 I HN 0.530 nan 8.210 nan 0.000 0.421 234 W N 4.061 125.385 121.300 0.039 0.000 2.126 234 W HA 0.217 4.876 4.660 -0.000 0.000 0.346 234 W C 1.621 178.185 176.519 0.075 0.000 1.279 234 W CA -0.654 56.731 57.345 0.066 0.000 1.259 234 W CB 0.432 29.944 29.460 0.086 0.000 1.133 234 W HN 0.387 nan 8.180 nan 0.000 0.592 235 V N -0.681 119.468 119.914 0.392 0.000 2.594 235 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 235 V C 1.494 177.703 176.094 0.192 0.000 1.069 235 V CA 2.171 64.631 62.300 0.266 0.000 1.082 235 V CB -0.811 31.160 31.823 0.248 0.000 0.680 235 V HN 0.721 nan 8.190 nan 0.000 0.469 236 D N 0.641 121.166 120.400 0.207 0.000 2.349 236 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 236 D C 1.672 178.049 176.300 0.128 0.000 1.029 236 D CA 0.876 54.960 54.000 0.139 0.000 0.879 236 D CB 0.132 41.000 40.800 0.113 0.000 0.906 236 D HN 0.893 nan 8.370 nan 0.000 0.528 237 G N 0.237 109.123 108.800 0.143 0.000 2.195 237 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 237 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 237 G C 0.395 175.332 174.900 0.062 0.000 0.984 237 G CA 0.385 45.532 45.100 0.078 0.000 0.633 237 G HN 0.806 nan 8.290 nan 0.000 0.525 238 S N 0.656 116.475 115.700 0.198 0.000 2.603 238 S HA 0.636 5.106 4.470 -0.000 0.000 0.268 238 S C 0.255 175.072 174.600 0.362 0.000 1.317 238 S CA -0.518 57.862 58.200 0.299 0.000 1.012 238 S CB 1.125 64.526 63.200 0.335 0.000 0.926 238 S HN 0.422 nan 8.310 nan 0.000 0.539 239 H N -0.286 119.060 119.070 0.460 0.000 2.517 239 H HA 0.385 4.941 4.556 -0.000 0.000 0.346 239 H C -0.379 175.302 175.328 0.589 0.000 1.222 239 H CA -0.693 55.603 56.048 0.415 0.000 1.314 239 H CB 1.266 31.184 29.762 0.260 0.000 1.609 239 H HN 0.424 nan 8.280 nan 0.000 0.571 240 V N 3.029 123.269 119.914 0.545 0.000 2.439 240 V HA -0.070 4.050 4.120 -0.000 0.000 0.271 240 V C 0.653 177.029 176.094 0.470 0.000 1.040 240 V CA 0.215 62.838 62.300 0.539 0.000 1.002 240 V CB 0.467 32.504 31.823 0.357 0.000 1.000 240 V HN 0.799 nan 8.190 nan 0.000 0.477 241 D N 3.702 124.420 120.400 0.529 0.000 2.840 241 D HA -0.011 4.629 4.640 -0.000 0.000 0.277 241 D C 0.625 177.141 176.300 0.361 0.000 1.066 241 D CA 0.155 54.393 54.000 0.397 0.000 0.979 241 D CB -0.138 40.884 40.800 0.370 0.000 1.157 241 D HN 0.399 nan 8.370 nan 0.000 0.466 242 Y N 1.944 122.429 120.300 0.308 0.000 2.319 242 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 242 Y C -0.267 175.760 175.900 0.211 0.000 1.133 242 Y CA -0.837 57.392 58.100 0.215 0.000 1.265 242 Y CB 0.947 39.533 38.460 0.210 0.000 1.218 242 Y HN 0.130 nan 8.280 nan 0.000 0.508 243 S N 3.607 118.778 115.700 -0.882 0.000 2.569 243 S HA 0.421 4.890 4.470 -0.000 0.000 0.280 243 S C -0.965 172.649 174.600 -1.644 0.000 1.111 243 S CA -0.987 56.544 58.200 -1.114 0.000 0.887 243 S CB 1.777 64.686 63.200 -0.484 0.000 1.095 243 S HN 0.715 nan 8.310 nan 0.000 0.476 244 N N 0.352 117.684 118.700 -2.280 0.000 2.536 244 N HA 0.301 5.040 4.740 -0.000 0.000 0.286 244 N C -1.574 173.128 175.510 -1.347 0.000 1.577 244 N CA -0.627 51.439 53.050 -1.640 0.000 0.883 244 N CB 0.105 37.783 38.487 -1.348 0.000 1.390 244 N HN 0.739 nan 8.380 nan 0.000 0.491 245 W N 1.759 122.581 121.300 -0.796 0.000 2.257 245 W HA 0.295 4.954 4.660 -0.000 0.000 0.337 245 W C 1.201 177.572 176.519 -0.246 0.000 1.321 245 W CA -0.610 56.527 57.345 -0.346 0.000 1.267 245 W CB 0.417 29.745 29.460 -0.220 0.000 1.187 245 W HN 0.109 nan 8.180 nan 0.000 0.565 246 A N 5.269 128.180 122.820 0.151 0.000 2.429 246 A HA 0.252 4.572 4.320 -0.000 0.000 0.242 246 A C -2.141 175.477 177.584 0.057 0.000 1.088 246 A CA -1.144 50.937 52.037 0.072 0.000 0.784 246 A CB -0.606 18.446 19.000 0.088 0.000 1.038 246 A HN 0.424 nan 8.150 nan 0.000 0.501 247 P HA 0.241 nan 4.420 nan 0.000 0.261 247 P C 0.903 178.197 177.300 -0.010 0.000 1.183 247 P CA 1.955 65.054 63.100 -0.002 0.000 0.761 247 P CB 0.448 32.144 31.700 -0.006 0.000 0.785 248 G N 1.505 110.283 108.800 -0.037 0.000 2.176 248 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 248 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 248 G C 0.125 174.963 174.900 -0.104 0.000 0.979 248 G CA -0.279 44.784 45.100 -0.061 0.000 0.641 248 G HN 0.503 nan 8.290 nan 0.000 0.530 249 E N 1.062 121.197 120.200 -0.109 0.000 2.222 249 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 249 E C -2.377 173.843 176.600 -0.634 0.000 0.982 249 E CA -1.824 54.440 56.400 -0.226 0.000 0.842 249 E CB 1.647 31.374 29.700 0.045 0.000 1.144 249 E HN 0.196 nan 8.360 nan 0.000 0.397 250 P HA 0.148 nan 4.420 nan 0.000 0.280 250 P C -0.656 176.417 177.300 -0.377 0.000 1.244 250 P CA -0.256 62.327 63.100 -0.861 0.000 0.784 250 P CB 0.593 31.594 31.700 -1.165 0.000 0.913 251 T N 1.647 116.071 114.554 -0.216 0.000 2.791 251 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 251 T C 0.252 174.887 174.700 -0.109 0.000 0.999 251 T CA -0.380 61.640 62.100 -0.132 0.000 0.952 251 T CB 0.281 69.094 68.868 -0.090 0.000 0.938 251 T HN 0.428 nan 8.240 nan 0.000 0.444 252 S N 3.775 119.414 115.700 -0.101 0.000 2.537 252 S HA 0.207 4.677 4.470 -0.000 0.000 0.286 252 S C 1.072 175.570 174.600 -0.170 0.000 1.299 252 S CA -0.338 57.793 58.200 -0.116 0.000 1.067 252 S CB 1.093 64.231 63.200 -0.104 0.000 0.864 252 S HN 0.557 nan 8.310 nan 0.000 0.494 253 R N 2.455 122.768 120.500 -0.313 0.000 2.074 253 R HA 0.241 4.580 4.340 -0.000 0.000 0.218 253 R C 1.208 177.146 176.300 -0.603 0.000 1.137 253 R CA 1.103 56.857 56.100 -0.576 0.000 0.998 253 R CB -0.615 29.030 30.300 -1.090 0.000 0.895 253 R HN 0.770 nan 8.270 nan 0.000 0.442 254 S N 0.068 115.413 115.700 -0.593 0.000 2.616 254 S HA 0.077 4.547 4.470 -0.000 0.000 0.277 254 S C 0.487 175.022 174.600 -0.109 0.000 1.234 254 S CA -0.523 57.520 58.200 -0.263 0.000 1.028 254 S CB 1.270 64.349 63.200 -0.201 0.000 0.988 254 S HN 0.272 nan 8.310 nan 0.000 0.522 255 Q N 1.552 121.349 119.800 -0.006 0.000 2.515 255 Q HA 0.058 4.398 4.340 -0.000 0.000 0.212 255 Q C 1.087 177.058 176.000 -0.048 0.000 0.970 255 Q CA 0.760 56.552 55.803 -0.018 0.000 0.941 255 Q CB 0.033 28.781 28.738 0.017 0.000 0.998 255 Q HN 0.883 nan 8.270 nan 0.000 0.518 256 S N -2.088 113.568 115.700 -0.074 0.000 2.501 256 S HA 0.048 4.518 4.470 -0.000 0.000 0.250 256 S C -0.052 174.466 174.600 -0.138 0.000 0.959 256 S CA -0.530 57.616 58.200 -0.089 0.000 1.250 256 S CB 0.551 63.720 63.200 -0.052 0.000 0.933 256 S HN 0.171 nan 8.310 nan 0.000 0.420 257 E N 0.705 120.817 120.200 -0.147 0.000 2.334 257 E HA 0.529 4.879 4.350 -0.000 0.000 0.280 257 E C -2.503 173.968 176.600 -0.216 0.000 0.899 257 E CA -0.262 56.020 56.400 -0.197 0.000 0.813 257 E CB 1.299 30.901 29.700 -0.163 0.000 1.318 257 E HN 0.171 nan 8.360 nan 0.000 0.399 258 D N 2.501 122.745 120.400 -0.260 0.000 2.498 258 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 258 D C -0.993 175.182 176.300 -0.208 0.000 1.070 258 D CA -0.205 53.676 54.000 -0.198 0.000 0.842 258 D CB 1.403 42.140 40.800 -0.105 0.000 1.361 258 D HN 0.374 nan 8.370 nan 0.000 0.484 259 c N 1.199 119.683 118.600 -0.193 0.000 2.401 259 c HA 0.766 5.336 4.570 -0.000 0.000 0.356 259 c C -0.240 173.934 174.090 0.140 0.000 1.192 259 c CA -0.595 55.552 56.329 -0.303 0.000 2.028 259 c CB 1.519 43.620 42.510 -0.682 0.000 2.344 259 c HN 0.316 nan 8.230 nan 0.000 0.525 260 V N 2.830 122.873 119.914 0.215 0.000 2.604 260 V HA 0.618 4.738 4.120 -0.000 0.000 0.305 260 V C -0.153 176.178 176.094 0.396 0.000 1.043 260 V CA -0.292 62.158 62.300 0.250 0.000 0.888 260 V CB 1.484 33.288 31.823 -0.031 0.000 0.995 260 V HN 0.950 nan 8.190 nan 0.000 0.429 261 M N 3.427 123.171 119.600 0.239 0.000 2.662 261 M HA 0.762 5.242 4.480 -0.000 0.000 0.310 261 M C -0.808 175.533 176.300 0.069 0.000 1.204 261 M CA -0.695 54.664 55.300 0.098 0.000 0.891 261 M CB 2.490 34.976 32.600 -0.191 0.000 1.732 261 M HN 0.597 nan 8.290 nan 0.000 0.467 262 M N 2.209 121.841 119.600 0.053 0.000 2.149 262 M HA 0.494 4.974 4.480 -0.000 0.000 0.342 262 M C -0.837 175.500 176.300 0.062 0.000 1.068 262 M CA -0.425 54.950 55.300 0.125 0.000 0.991 262 M CB 1.505 34.184 32.600 0.133 0.000 1.596 262 M HN 0.822 nan 8.290 nan 0.000 0.439 263 R N 2.143 122.691 120.500 0.080 0.000 2.738 263 R HA 0.276 4.616 4.340 -0.000 0.000 0.275 263 R C 1.323 177.623 176.300 -0.000 0.000 1.121 263 R CA 0.288 56.391 56.100 0.006 0.000 1.207 263 R CB 0.130 30.438 30.300 0.013 0.000 1.141 263 R HN 1.011 nan 8.270 nan 0.000 0.571 264 G N -0.036 108.736 108.800 -0.045 0.000 2.462 264 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 264 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 264 G C 1.323 176.232 174.900 0.015 0.000 1.121 264 G CA 1.067 46.162 45.100 -0.008 0.000 0.758 264 G HN 0.635 nan 8.290 nan 0.000 0.559 265 S N -0.566 115.145 115.700 0.017 0.000 2.555 265 S HA 0.309 4.779 4.470 -0.000 0.000 0.230 265 S C 2.040 176.653 174.600 0.022 0.000 0.978 265 S CA 0.996 59.205 58.200 0.016 0.000 0.934 265 S CB -0.188 63.020 63.200 0.013 0.000 0.766 265 S HN 1.541 nan 8.310 nan 0.000 0.533 266 G N 1.137 109.968 108.800 0.051 0.000 2.253 266 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 266 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 266 G C 0.263 175.258 174.900 0.158 0.000 0.998 266 G CA -0.021 45.142 45.100 0.105 0.000 0.621 266 G HN 0.512 nan 8.290 nan 0.000 0.524 267 R N -0.179 120.364 120.500 0.071 0.000 2.641 267 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 267 R C 0.054 176.485 176.300 0.218 0.000 1.074 267 R CA -0.145 55.955 56.100 0.001 0.000 1.133 267 R CB 0.259 30.550 30.300 -0.014 0.000 1.029 267 R HN 0.311 nan 8.270 nan 0.000 0.488 268 W N 2.104 123.384 121.300 -0.034 0.000 2.512 268 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 268 W C 0.693 177.311 176.519 0.166 0.000 1.088 268 W CA -0.820 56.498 57.345 -0.043 0.000 1.236 268 W CB 0.165 29.380 29.460 -0.407 0.000 1.307 268 W HN 0.538 nan 8.180 nan 0.000 0.567 269 N N 0.350 119.292 118.700 0.403 0.000 2.284 269 N HA 0.189 4.929 4.740 -0.000 0.000 0.289 269 N C -1.287 174.418 175.510 0.325 0.000 1.179 269 N CA -0.651 52.616 53.050 0.361 0.000 0.774 269 N CB 2.000 40.595 38.487 0.181 0.000 1.548 269 N HN 0.097 nan 8.380 nan 0.000 0.473 270 D N 0.180 120.727 120.400 0.246 0.000 2.382 270 D HA 0.581 5.221 4.640 -0.000 0.000 0.240 270 D C -0.409 175.960 176.300 0.116 0.000 1.146 270 D CA 0.513 54.618 54.000 0.173 0.000 0.897 270 D CB 1.046 41.880 40.800 0.057 0.000 1.197 270 D HN 0.753 nan 8.370 nan 0.000 0.432 271 A N 0.969 123.865 122.820 0.126 0.000 2.606 271 A HA 0.517 4.836 4.320 -0.000 0.000 0.293 271 A C -1.141 176.494 177.584 0.084 0.000 1.082 271 A CA -0.784 51.339 52.037 0.143 0.000 0.685 271 A CB 0.528 19.700 19.000 0.288 0.000 1.284 271 A HN 0.384 nan 8.150 nan 0.000 0.408 272 F N 0.584 120.624 119.950 0.149 0.000 2.572 272 F HA 0.127 4.654 4.527 -0.000 0.000 0.370 272 F C 1.665 177.560 175.800 0.159 0.000 1.103 272 F CA 0.360 58.422 58.000 0.102 0.000 1.286 272 F CB 0.655 39.702 39.000 0.078 0.000 1.105 272 F HN 0.615 nan 8.300 nan 0.000 0.583 273 c N 1.186 119.897 118.600 0.185 0.000 2.437 273 c HA -0.128 4.441 4.570 -0.000 0.000 0.283 273 c C 1.932 176.051 174.090 0.050 0.000 1.424 273 c CA 0.808 57.123 56.329 -0.023 0.000 1.782 273 c CB -1.249 41.149 42.510 -0.186 0.000 1.833 273 c HN 0.846 nan 8.230 nan 0.000 0.532 274 D N 0.398 120.888 120.400 0.150 0.000 2.328 274 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 274 D C 0.813 177.226 176.300 0.188 0.000 1.072 274 D CA -0.134 53.928 54.000 0.103 0.000 0.850 274 D CB -0.551 40.285 40.800 0.059 0.000 0.922 274 D HN 0.397 nan 8.370 nan 0.000 0.516 275 R N 1.177 121.890 120.500 0.354 0.000 2.623 275 R HA 0.083 4.423 4.340 -0.000 0.000 0.271 275 R C -0.307 176.221 176.300 0.380 0.000 1.043 275 R CA -0.003 56.305 56.100 0.347 0.000 1.083 275 R CB 0.488 31.009 30.300 0.368 0.000 0.974 275 R HN -0.111 nan 8.270 nan 0.000 0.436 276 K N 5.291 125.820 120.400 0.215 0.000 2.253 276 K HA 0.288 4.608 4.320 -0.000 0.000 0.277 276 K C -0.657 176.013 176.600 0.117 0.000 1.053 276 K CA -0.300 56.108 56.287 0.201 0.000 0.892 276 K CB 1.073 33.659 32.500 0.143 0.000 1.102 276 K HN 0.415 nan 8.250 nan 0.000 0.469 277 L N 0.466 121.760 121.223 0.118 0.000 2.319 277 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 277 L C 1.351 178.280 176.870 0.100 0.000 1.011 277 L CA -0.656 54.149 54.840 -0.058 0.000 0.818 277 L CB 1.781 43.556 42.059 -0.474 0.000 1.316 277 L HN 0.814 nan 8.230 nan 0.000 0.432 278 G N 0.279 109.117 108.800 0.062 0.000 2.985 278 G HA2 0.469 4.429 3.960 -0.000 0.000 0.209 278 G HA3 0.469 4.429 3.960 -0.000 0.000 0.209 278 G C 0.190 175.186 174.900 0.160 0.000 1.165 278 G CA 0.719 45.894 45.100 0.125 0.000 0.776 278 G HN 0.652 nan 8.290 nan 0.000 0.541 279 A N -0.638 122.289 122.820 0.179 0.000 2.610 279 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 279 A C -1.866 175.906 177.584 0.313 0.000 1.086 279 A CA -0.687 51.403 52.037 0.088 0.000 0.677 279 A CB 1.038 19.998 19.000 -0.067 0.000 1.278 279 A HN 0.908 nan 8.150 nan 0.000 0.414 280 W N -0.866 120.482 121.300 0.080 0.000 3.275 280 W HA 0.644 5.303 4.660 -0.000 0.000 0.306 280 W C -2.422 174.123 176.519 0.044 0.000 1.259 280 W CA -0.952 56.464 57.345 0.119 0.000 1.194 280 W CB 0.574 30.138 29.460 0.175 0.000 1.375 280 W HN 0.597 nan 8.180 nan 0.000 0.564 281 V N 2.603 122.594 119.914 0.128 0.000 2.588 281 V HA 0.569 4.688 4.120 -0.000 0.000 0.304 281 V C -0.240 175.910 176.094 0.094 0.000 1.042 281 V CA -0.579 61.669 62.300 -0.087 0.000 0.877 281 V CB 1.024 32.783 31.823 -0.106 0.000 0.996 281 V HN 0.866 nan 8.190 nan 0.000 0.425 282 c N 3.561 122.178 118.600 0.029 0.000 2.399 282 c HA 0.907 5.477 4.570 -0.000 0.000 0.348 282 c C -0.224 173.955 174.090 0.149 0.000 1.183 282 c CA -0.493 55.922 56.329 0.145 0.000 2.023 282 c CB 1.253 43.878 42.510 0.191 0.000 2.361 282 c HN 1.047 nan 8.230 nan 0.000 0.521 283 D N -0.157 120.354 120.400 0.185 0.000 2.559 283 D HA 0.809 5.449 4.640 -0.000 0.000 0.250 283 D C -0.788 175.562 176.300 0.084 0.000 1.135 283 D CA -0.698 53.343 54.000 0.069 0.000 0.955 283 D CB 0.983 41.612 40.800 -0.285 0.000 1.442 283 D HN 0.836 nan 8.370 nan 0.000 0.471 284 R N -0.745 119.686 120.500 -0.116 0.000 2.728 284 R HA 0.501 4.841 4.340 -0.000 0.000 0.274 284 R C -1.213 174.951 176.300 -0.228 0.000 1.030 284 R CA -1.119 54.861 56.100 -0.201 0.000 0.876 284 R CB 0.453 30.527 30.300 -0.377 0.000 1.259 284 R HN 0.393 nan 8.270 nan 0.000 0.468 285 L N 1.774 122.883 121.223 -0.190 0.000 2.349 285 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 285 L C 0.761 177.531 176.870 -0.166 0.000 1.115 285 L CA -0.652 54.094 54.840 -0.157 0.000 0.820 285 L CB 1.380 43.365 42.059 -0.122 0.000 1.135 285 L HN 0.850 nan 8.230 nan 0.000 0.445 286 A N 2.454 125.196 122.820 -0.130 0.000 2.483 286 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 286 A C 0.545 178.077 177.584 -0.087 0.000 1.070 286 A CA -0.163 51.813 52.037 -0.101 0.000 0.770 286 A CB 0.029 18.992 19.000 -0.062 0.000 1.008 286 A HN 0.769 nan 8.150 nan 0.000 0.497 287 T N -1.132 113.378 114.554 -0.074 0.000 2.874 287 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 287 T C -0.040 174.660 174.700 -0.001 0.000 0.994 287 T CA -0.713 61.359 62.100 -0.047 0.000 1.015 287 T CB 0.717 69.557 68.868 -0.048 0.000 1.028 287 T HN 0.674 nan 8.240 nan 0.000 0.523 288 c N 1.401 120.029 118.600 0.046 0.000 2.456 288 c HA 0.653 5.223 4.570 -0.000 0.000 0.325 288 c C 0.695 174.892 174.090 0.178 0.000 1.217 288 c CA -0.800 55.608 56.329 0.132 0.000 1.687 288 c CB 1.140 43.776 42.510 0.210 0.000 2.270 288 c HN 0.989 nan 8.230 nan 0.000 0.499 289 T N 4.776 119.399 114.554 0.115 0.000 2.794 289 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 289 T C -2.379 172.262 174.700 -0.098 0.000 0.949 289 T CA -0.380 61.734 62.100 0.024 0.000 1.101 289 T CB 0.416 69.270 68.868 -0.024 0.000 0.905 289 T HN 0.478 nan 8.240 nan 0.000 0.516 290 P HA 0.148 nan 4.420 nan 0.000 0.267 290 P C -2.295 174.653 177.300 -0.587 0.000 1.200 290 P CA -1.254 61.488 63.100 -0.596 0.000 0.772 290 P CB -0.481 31.082 31.700 -0.229 0.000 0.855 291 P HA -0.021 nan 4.420 nan 0.000 0.265 291 P C -1.442 175.707 177.300 -0.252 0.000 1.193 291 P CA 0.161 63.004 63.100 -0.428 0.000 0.765 291 P CB 0.707 32.176 31.700 -0.385 0.000 0.823 292 A N 0.000 122.721 122.820 -0.166 0.000 2.254 292 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 292 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 292 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486