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 2g6z_1_B DATA FIRST_RESID 178 DATA SEQUENCE GPVEILPFLY LGSAYHASKc EFLANLHITA LLNVSRRTSE AcMTHLHYKW DATA SEQUENCE IPVEDSHTAD ISSHFQEAID FIDCVREKGG KVLVHSEAGI SRSPTICMAY DATA SEQUENCE LMKTKQFRLK EAFDYIKQRR SMVSPNFGFM GQLLQYESEI LPS 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 178 G HA2 0.000 nan 3.960 nan 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G C 0.000 174.212 174.900 -1.147 0.000 0.946 178 G CA 0.000 44.636 45.100 -0.773 0.000 0.502 179 P HA 0.366 nan 4.420 nan 0.000 0.269 179 P C -0.115 177.053 177.300 -0.219 0.000 1.209 179 P CA -0.306 62.495 63.100 -0.499 0.000 0.776 179 P CB 1.079 32.588 31.700 -0.319 0.000 0.876 180 V N 1.783 121.631 119.914 -0.110 0.000 2.612 180 V HA 0.239 4.359 4.120 0.000 0.000 0.301 180 V C 0.475 176.362 176.094 -0.345 0.000 1.046 180 V CA -0.600 61.606 62.300 -0.158 0.000 0.946 180 V CB 1.444 33.192 31.823 -0.125 0.000 1.003 180 V HN 0.515 nan 8.190 nan 0.000 0.459 181 E N 2.591 122.469 120.200 -0.536 0.000 2.152 181 E HA 0.219 4.569 4.350 0.000 0.000 0.285 181 E C -0.002 176.300 176.600 -0.498 0.000 1.043 181 E CA -0.500 55.327 56.400 -0.955 0.000 0.839 181 E CB 0.967 30.120 29.700 -0.912 0.000 1.069 181 E HN 0.519 nan 8.360 nan 0.000 0.399 182 I N 4.316 124.634 120.570 -0.420 0.000 2.385 182 I HA 0.070 4.240 4.170 0.000 0.000 0.244 182 I C 1.019 177.070 176.117 -0.111 0.000 1.089 182 I CA 0.855 62.057 61.300 -0.164 0.000 1.410 182 I CB -0.388 37.543 38.000 -0.114 0.000 1.117 182 I HN 0.547 nan 8.210 nan 0.000 0.429 183 L N -0.722 120.306 121.223 -0.327 0.000 2.303 183 L HA 0.279 4.619 4.340 0.000 0.000 0.256 183 L C -1.774 174.880 176.870 -0.361 0.000 1.034 183 L CA -1.515 53.107 54.840 -0.363 0.000 0.832 183 L CB 1.974 43.632 42.059 -0.669 0.000 1.403 183 L HN -0.251 nan 8.230 nan 0.000 0.419 184 P HA -0.179 nan 4.420 nan 0.000 0.216 184 P C 0.819 178.236 177.300 0.195 0.000 1.150 184 P CA 1.618 64.760 63.100 0.071 0.000 0.843 184 P CB 0.073 31.882 31.700 0.181 0.000 0.787 185 F N -3.201 116.823 119.950 0.123 0.000 2.695 185 F HA 0.452 4.979 4.527 0.000 0.000 0.303 185 F C 0.270 176.141 175.800 0.118 0.000 1.091 185 F CA -0.883 57.183 58.000 0.110 0.000 1.300 185 F CB -0.440 38.575 39.000 0.025 0.000 1.071 185 F HN -0.258 nan 8.300 nan 0.000 0.578 186 L N 1.367 122.354 121.223 -0.393 0.000 2.372 186 L HA 0.563 4.903 4.340 0.000 0.000 0.273 186 L C -1.928 174.899 176.870 -0.072 0.000 0.989 186 L CA -1.035 53.649 54.840 -0.259 0.000 0.841 186 L CB 0.814 42.502 42.059 -0.619 0.000 1.225 186 L HN 0.048 nan 8.230 nan 0.000 0.414 187 Y N 4.632 124.849 120.300 -0.138 0.000 2.446 187 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 187 Y C -0.505 175.359 175.900 -0.059 0.000 1.055 187 Y CA -0.941 57.099 58.100 -0.099 0.000 1.101 187 Y CB 2.072 40.477 38.460 -0.092 0.000 1.221 187 Y HN 0.559 nan 8.280 nan 0.000 0.460 188 L N 1.939 123.187 121.223 0.042 0.000 2.346 188 L HA 0.987 5.328 4.340 0.000 0.000 0.276 188 L C -0.216 176.720 176.870 0.110 0.000 1.006 188 L CA 0.019 54.895 54.840 0.060 0.000 0.817 188 L CB 1.591 43.655 42.059 0.010 0.000 1.272 188 L HN 0.733 nan 8.230 nan 0.000 0.421 189 G N 1.664 110.571 108.800 0.178 0.000 2.561 189 G HA2 0.562 4.522 3.960 0.000 0.000 0.310 189 G HA3 0.562 4.522 3.960 0.000 0.000 0.310 189 G C -1.583 173.446 174.900 0.214 0.000 1.292 189 G CA 0.004 45.289 45.100 0.310 0.000 0.811 189 G HN 0.879 nan 8.290 nan 0.000 0.482 190 S N -1.150 114.596 115.700 0.077 0.000 2.739 190 S HA 0.704 5.174 4.470 0.000 0.000 0.306 190 S C 1.624 176.237 174.600 0.022 0.000 1.115 190 S CA 0.579 58.776 58.200 -0.006 0.000 0.985 190 S CB 1.473 64.569 63.200 -0.173 0.000 1.133 190 S HN 1.869 nan 8.310 nan 0.000 0.541 191 A N 0.351 123.220 122.820 0.082 0.000 1.917 191 A HA -0.089 4.231 4.320 0.000 0.000 0.219 191 A C 1.944 179.519 177.584 -0.014 0.000 1.182 191 A CA 2.043 54.120 52.037 0.067 0.000 0.633 191 A CB -1.593 17.476 19.000 0.116 0.000 0.819 191 A HN 1.024 nan 8.150 nan 0.000 0.448 192 Y N 0.439 120.683 120.300 -0.093 0.000 2.097 192 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 192 Y C 2.300 178.194 175.900 -0.010 0.000 1.152 192 Y CA 2.257 60.315 58.100 -0.070 0.000 1.136 192 Y CB -0.970 37.431 38.460 -0.099 0.000 0.975 192 Y HN 0.592 nan 8.280 nan 0.000 0.498 193 H N -0.894 118.049 119.070 -0.212 0.000 2.390 193 H HA -0.153 4.403 4.556 0.000 0.000 0.298 193 H C 2.251 177.373 175.328 -0.343 0.000 1.106 193 H CA 0.613 56.466 56.048 -0.325 0.000 1.297 193 H CB -0.148 29.506 29.762 -0.180 0.000 1.375 193 H HN 0.487 nan 8.280 nan 0.000 0.509 194 A N 0.669 123.355 122.820 -0.224 0.000 2.067 194 A HA -0.145 4.175 4.320 0.000 0.000 0.219 194 A C 2.308 179.757 177.584 -0.224 0.000 1.158 194 A CA 1.447 53.285 52.037 -0.331 0.000 0.661 194 A CB -0.336 18.203 19.000 -0.769 0.000 0.801 194 A HN 0.501 nan 8.150 nan 0.000 0.452 195 S N -1.274 114.294 115.700 -0.219 0.000 2.575 195 S HA 0.146 4.616 4.470 0.000 0.000 0.215 195 S C 0.519 175.023 174.600 -0.161 0.000 0.966 195 S CA -0.141 57.962 58.200 -0.161 0.000 0.911 195 S CB 0.088 63.218 63.200 -0.116 0.000 0.780 195 S HN 0.245 nan 8.310 nan 0.000 0.514 196 K N 2.052 122.334 120.400 -0.197 0.000 2.535 196 K HA 0.333 4.653 4.320 0.000 0.000 0.242 196 K C 0.839 177.430 176.600 -0.015 0.000 1.210 196 K CA -0.235 55.986 56.287 -0.110 0.000 1.178 196 K CB -0.782 31.658 32.500 -0.100 0.000 1.778 196 K HN 0.339 nan 8.250 nan 0.000 0.372 197 c N 0.467 119.051 118.600 -0.026 0.000 2.318 197 c HA -0.193 4.377 4.570 0.000 0.000 0.272 197 c C 2.400 176.504 174.090 0.024 0.000 1.156 197 c CA 0.660 56.985 56.329 -0.007 0.000 1.783 197 c CB -0.168 42.333 42.510 -0.015 0.000 2.023 197 c HN 0.650 nan 8.230 nan 0.000 0.437 198 E N -0.315 119.899 120.200 0.023 0.000 2.108 198 E HA -0.251 4.099 4.350 0.000 0.000 0.203 198 E C 1.853 178.499 176.600 0.077 0.000 1.022 198 E CA 1.638 58.051 56.400 0.021 0.000 0.823 198 E CB -0.611 29.084 29.700 -0.009 0.000 0.744 198 E HN 0.826 nan 8.360 nan 0.000 0.456 199 F N 0.670 120.585 119.950 -0.058 0.000 2.134 199 F HA -0.207 4.320 4.527 0.000 0.000 0.299 199 F C 2.374 178.133 175.800 -0.068 0.000 1.097 199 F CA 0.512 58.475 58.000 -0.061 0.000 1.264 199 F CB 0.038 38.987 39.000 -0.085 0.000 1.001 199 F HN -0.015 nan 8.300 nan 0.000 0.479 200 L N -0.183 121.128 121.223 0.147 0.000 1.994 200 L HA -0.250 4.090 4.340 0.000 0.000 0.208 200 L C 2.858 179.749 176.870 0.034 0.000 1.071 200 L CA 1.187 56.039 54.840 0.019 0.000 0.745 200 L CB -1.196 40.850 42.059 -0.021 0.000 0.892 200 L HN 0.152 nan 8.230 nan 0.000 0.431 201 A N 0.485 123.324 122.820 0.033 0.000 1.892 201 A HA -0.287 4.033 4.320 0.000 0.000 0.218 201 A C 2.006 179.620 177.584 0.050 0.000 1.188 201 A CA 2.475 54.512 52.037 0.000 0.000 0.631 201 A CB -1.042 17.947 19.000 -0.019 0.000 0.822 201 A HN 0.585 nan 8.150 nan 0.000 0.447 202 N N -0.466 118.295 118.700 0.102 0.000 2.223 202 N HA -0.053 4.687 4.740 0.000 0.000 0.185 202 N C 1.382 177.034 175.510 0.237 0.000 1.016 202 N CA 1.109 54.249 53.050 0.150 0.000 0.863 202 N CB -0.222 38.313 38.487 0.081 0.000 0.983 202 N HN 0.443 nan 8.380 nan 0.000 0.429 203 L N -0.268 121.061 121.223 0.177 0.000 2.554 203 L HA 0.039 4.379 4.340 0.000 0.000 0.226 203 L C -0.267 176.657 176.870 0.091 0.000 1.137 203 L CA 0.288 55.160 54.840 0.053 0.000 0.863 203 L CB -0.221 41.749 42.059 -0.149 0.000 0.985 203 L HN 0.291 nan 8.230 nan 0.000 0.451 204 H N -1.147 117.876 119.070 -0.078 0.000 2.933 204 H HA -0.093 4.463 4.556 0.000 0.000 0.301 204 H C -0.177 175.096 175.328 -0.092 0.000 1.280 204 H CA -0.086 55.925 56.048 -0.062 0.000 1.155 204 H CB -1.878 27.863 29.762 -0.036 0.000 1.379 204 H HN -0.018 nan 8.280 nan 0.000 0.419 205 I N 1.434 121.987 120.570 -0.028 0.000 2.452 205 I HA 0.040 4.210 4.170 0.000 0.000 0.287 205 I C 1.909 178.031 176.117 0.010 0.000 1.079 205 I CA 1.171 62.436 61.300 -0.060 0.000 1.387 205 I CB 0.834 38.779 38.000 -0.092 0.000 1.404 205 I HN 0.526 nan 8.210 nan 0.000 0.522 206 T N 2.235 116.818 114.554 0.048 0.000 3.014 206 T HA 0.505 4.855 4.350 0.000 0.000 0.250 206 T C 0.537 175.342 174.700 0.174 0.000 1.060 206 T CA 0.123 62.284 62.100 0.102 0.000 1.040 206 T CB 0.528 69.473 68.868 0.128 0.000 0.971 206 T HN 0.617 nan 8.240 nan 0.000 0.497 207 A N 0.657 123.578 122.820 0.168 0.000 2.594 207 A HA 0.804 5.124 4.320 0.000 0.000 0.291 207 A C -1.728 176.017 177.584 0.268 0.000 1.105 207 A CA -1.001 51.196 52.037 0.266 0.000 0.694 207 A CB 1.277 20.425 19.000 0.248 0.000 1.291 207 A HN 0.364 nan 8.150 nan 0.000 0.410 208 L N 0.667 122.100 121.223 0.350 0.000 2.401 208 L HA 0.641 4.981 4.340 0.000 0.000 0.266 208 L C -1.454 175.495 176.870 0.133 0.000 0.991 208 L CA -0.820 54.200 54.840 0.299 0.000 0.818 208 L CB 2.098 44.394 42.059 0.394 0.000 1.321 208 L HN 0.609 nan 8.230 nan 0.000 0.413 209 L N 3.140 124.386 121.223 0.039 0.000 2.377 209 L HA 0.483 4.823 4.340 0.000 0.000 0.270 209 L C -0.761 175.878 176.870 -0.386 0.000 0.991 209 L CA -0.177 54.524 54.840 -0.231 0.000 0.851 209 L CB 1.168 43.193 42.059 -0.058 0.000 1.218 209 L HN 0.515 nan 8.230 nan 0.000 0.420 210 N N 3.646 122.047 118.700 -0.498 0.000 2.426 210 N HA 0.285 5.025 4.740 0.000 0.000 0.257 210 N C -0.174 175.246 175.510 -0.151 0.000 1.002 210 N CA -0.302 52.439 53.050 -0.514 0.000 0.942 210 N CB 1.388 39.758 38.487 -0.196 0.000 1.112 210 N HN 0.398 nan 8.380 nan 0.000 0.499 211 V N 1.720 121.521 119.914 -0.188 0.000 3.249 211 V HA 0.224 4.344 4.120 0.000 0.000 0.338 211 V C 0.548 176.658 176.094 0.025 0.000 1.363 211 V CA 0.043 62.298 62.300 -0.076 0.000 1.205 211 V CB -0.874 30.900 31.823 -0.081 0.000 1.164 211 V HN 0.550 nan 8.190 nan 0.000 0.458 212 S N 0.197 115.975 115.700 0.131 0.000 2.718 212 S HA 0.478 4.948 4.470 0.000 0.000 0.292 212 S C 1.075 175.863 174.600 0.315 0.000 1.125 212 S CA -0.632 57.681 58.200 0.187 0.000 1.013 212 S CB 1.331 64.641 63.200 0.185 0.000 1.192 212 S HN 0.383 nan 8.310 nan 0.000 0.535 213 R N -0.265 120.403 120.500 0.280 0.000 2.334 213 R HA 0.267 4.608 4.340 0.000 0.000 0.212 213 R C -0.018 176.564 176.300 0.471 0.000 0.897 213 R CA 0.224 56.524 56.100 0.334 0.000 1.056 213 R CB 0.381 30.781 30.300 0.167 0.000 1.046 213 R HN 0.309 nan 8.270 nan 0.000 0.513 214 R N 0.231 120.918 120.500 0.313 0.000 2.711 214 R HA 0.375 4.715 4.340 0.000 0.000 0.284 214 R C -0.689 175.554 176.300 -0.095 0.000 0.968 214 R CA -0.484 55.693 56.100 0.127 0.000 0.924 214 R CB 2.147 32.493 30.300 0.076 0.000 1.162 214 R HN -0.177 nan 8.270 nan 0.000 0.465 215 T N 0.414 114.772 114.554 -0.327 0.000 2.859 215 T HA 0.245 4.595 4.350 0.000 0.000 0.281 215 T C -0.421 174.141 174.700 -0.229 0.000 1.005 215 T CA -0.426 61.391 62.100 -0.471 0.000 1.025 215 T CB 1.573 69.975 68.868 -0.777 0.000 0.977 215 T HN 0.387 nan 8.240 nan 0.000 0.458 216 S N 1.505 117.107 115.700 -0.164 0.000 2.667 216 S HA 0.190 4.660 4.470 0.000 0.000 0.304 216 S C 1.000 175.507 174.600 -0.154 0.000 1.135 216 S CA -0.678 57.453 58.200 -0.115 0.000 1.125 216 S CB 0.671 63.839 63.200 -0.054 0.000 0.996 216 S HN 0.865 nan 8.310 nan 0.000 0.474 217 E N 3.645 123.743 120.200 -0.171 0.000 2.444 217 E HA -0.149 4.201 4.350 0.000 0.000 0.205 217 E C 0.717 177.229 176.600 -0.146 0.000 1.054 217 E CA 0.625 56.915 56.400 -0.183 0.000 0.873 217 E CB -0.036 29.579 29.700 -0.140 0.000 0.793 217 E HN 0.777 nan 8.360 nan 0.000 0.549 218 A N 0.062 122.814 122.820 -0.114 0.000 2.546 218 A HA 0.012 4.332 4.320 0.000 0.000 0.243 218 A C 1.004 178.534 177.584 -0.090 0.000 1.063 218 A CA 0.364 52.348 52.037 -0.088 0.000 0.757 218 A CB -0.454 18.499 19.000 -0.077 0.000 0.991 218 A HN 0.569 nan 8.150 nan 0.000 0.503 219 c N 1.555 120.113 118.600 -0.069 0.000 3.744 219 c HA -0.198 4.372 4.570 0.000 0.000 0.288 219 c C 1.513 175.572 174.090 -0.053 0.000 1.423 219 c CA 1.120 57.420 56.329 -0.048 0.000 2.060 219 c CB -2.770 39.717 42.510 -0.040 0.000 1.337 219 c HN 0.838 nan 8.230 nan 0.000 0.640 220 M N -0.011 119.527 119.600 -0.104 0.000 2.509 220 M HA -0.010 4.470 4.480 0.000 0.000 0.250 220 M C 1.526 177.751 176.300 -0.125 0.000 1.132 220 M CA 0.801 56.006 55.300 -0.159 0.000 1.080 220 M CB 0.045 32.451 32.600 -0.325 0.000 1.408 220 M HN 0.793 nan 8.290 nan 0.000 0.484 221 T N -2.008 112.490 114.554 -0.093 0.000 2.918 221 T HA 0.029 4.379 4.350 0.000 0.000 0.302 221 T C 0.559 175.230 174.700 -0.047 0.000 1.045 221 T CA -0.111 61.912 62.100 -0.128 0.000 1.114 221 T CB 0.287 69.116 68.868 -0.064 0.000 0.965 221 T HN 0.462 nan 8.240 nan 0.000 0.540 222 H N -0.205 118.823 119.070 -0.069 0.000 2.781 222 H HA -0.140 4.416 4.556 0.000 0.000 0.301 222 H C -0.432 174.841 175.328 -0.092 0.000 1.124 222 H CA 0.713 56.712 56.048 -0.082 0.000 1.154 222 H CB -1.772 27.949 29.762 -0.067 0.000 1.355 222 H HN 0.552 nan 8.280 nan 0.000 0.385 223 L N 0.987 122.197 121.223 -0.022 0.000 2.410 223 L HA 0.315 4.655 4.340 0.000 0.000 0.270 223 L C 0.669 177.568 176.870 0.049 0.000 0.983 223 L CA -0.769 54.082 54.840 0.020 0.000 0.822 223 L CB 2.078 44.196 42.059 0.098 0.000 1.285 223 L HN 0.103 nan 8.230 nan 0.000 0.409 224 H N 2.809 121.986 119.070 0.177 0.000 3.046 224 H HA 0.045 4.601 4.556 0.000 0.000 0.303 224 H C -1.228 174.343 175.328 0.404 0.000 1.002 224 H CA 0.671 56.872 56.048 0.254 0.000 1.460 224 H CB 0.463 30.337 29.762 0.186 0.000 1.493 224 H HN 0.395 nan 8.280 nan 0.000 0.559 225 Y N 2.987 123.472 120.300 0.308 0.000 2.425 225 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 225 Y C -0.895 175.033 175.900 0.047 0.000 0.969 225 Y CA -1.078 57.132 58.100 0.183 0.000 1.052 225 Y CB 1.491 40.002 38.460 0.084 0.000 1.215 225 Y HN 0.519 nan 8.280 nan 0.000 0.451 226 K N 5.145 125.155 120.400 -0.650 0.000 2.535 226 K HA 0.369 4.689 4.320 0.000 0.000 0.250 226 K C -2.530 173.653 176.600 -0.695 0.000 0.948 226 K CA -0.443 55.433 56.287 -0.684 0.000 0.796 226 K CB 0.955 32.636 32.500 -1.365 0.000 1.216 226 K HN 0.614 nan 8.250 nan 0.000 0.432 227 W N 7.590 128.550 121.300 -0.567 0.000 2.362 227 W HA 0.523 5.183 4.660 0.000 0.000 0.316 227 W C -1.495 174.843 176.519 -0.303 0.000 1.024 227 W CA -1.375 55.716 57.345 -0.423 0.000 1.270 227 W CB 0.683 30.071 29.460 -0.120 0.000 1.273 227 W HN 0.508 nan 8.180 nan 0.000 0.424 228 I N 9.961 130.300 120.570 -0.384 0.000 2.460 228 I HA 0.209 4.379 4.170 0.000 0.000 0.277 228 I C -1.795 173.994 176.117 -0.548 0.000 1.057 228 I CA -1.980 59.000 61.300 -0.534 0.000 1.179 228 I CB 1.126 38.865 38.000 -0.434 0.000 1.329 228 I HN 0.134 nan 8.210 nan 0.000 0.478 229 P HA 0.129 nan 4.420 nan 0.000 0.271 229 P C -0.637 176.500 177.300 -0.272 0.000 1.233 229 P CA 0.130 62.922 63.100 -0.513 0.000 0.764 229 P CB 1.659 32.916 31.700 -0.738 0.000 0.825 230 V N 3.903 123.753 119.914 -0.106 0.000 2.777 230 V HA 0.201 4.322 4.120 0.000 0.000 0.306 230 V C 0.367 176.501 176.094 0.066 0.000 1.112 230 V CA -0.812 61.480 62.300 -0.013 0.000 0.917 230 V CB 2.074 33.899 31.823 0.003 0.000 1.018 230 V HN 0.634 nan 8.190 nan 0.000 0.426 231 E N 2.190 122.434 120.200 0.075 0.000 2.349 231 E HA 0.276 4.626 4.350 0.000 0.000 0.265 231 E C -0.602 176.074 176.600 0.128 0.000 1.064 231 E CA -0.582 55.865 56.400 0.078 0.000 0.886 231 E CB 1.318 31.035 29.700 0.028 0.000 1.036 231 E HN 0.578 nan 8.360 nan 0.000 0.413 232 D N 2.027 122.472 120.400 0.075 0.000 2.608 232 D HA 0.104 4.744 4.640 0.000 0.000 0.224 232 D C -1.270 174.918 176.300 -0.186 0.000 1.123 232 D CA 0.091 54.091 54.000 -0.000 0.000 1.030 232 D CB -0.224 40.594 40.800 0.031 0.000 1.093 232 D HN 0.397 nan 8.370 nan 0.000 0.497 233 S N 1.046 116.574 115.700 -0.286 0.000 2.569 233 S HA 0.204 4.675 4.470 0.000 0.000 0.280 233 S C 1.167 175.444 174.600 -0.539 0.000 1.111 233 S CA -0.779 57.215 58.200 -0.343 0.000 0.887 233 S CB 0.888 63.935 63.200 -0.255 0.000 1.095 233 S HN 0.446 nan 8.310 nan 0.000 0.476 234 H N 1.841 120.594 119.070 -0.528 0.000 2.521 234 H HA 0.007 4.563 4.556 0.000 0.000 0.286 234 H C 1.588 176.770 175.328 -0.243 0.000 1.034 234 H CA 1.653 57.350 56.048 -0.586 0.000 1.278 234 H CB -1.195 27.991 29.762 -0.959 0.000 1.386 234 H HN 0.668 nan 8.280 nan 0.000 0.567 235 T N -1.701 112.421 114.554 -0.721 0.000 3.088 235 T HA 0.363 4.713 4.350 0.000 0.000 0.259 235 T C 1.116 175.716 174.700 -0.166 0.000 1.122 235 T CA 0.165 62.031 62.100 -0.391 0.000 1.095 235 T CB -0.323 68.311 68.868 -0.391 0.000 0.930 235 T HN 0.521 nan 8.240 nan 0.000 0.508 236 A N 1.913 124.673 122.820 -0.100 0.000 2.401 236 A HA 0.432 4.752 4.320 0.000 0.000 0.259 236 A C 0.030 177.676 177.584 0.103 0.000 1.103 236 A CA -0.557 51.509 52.037 0.049 0.000 0.789 236 A CB 0.139 19.242 19.000 0.172 0.000 1.035 236 A HN 0.354 nan 8.150 nan 0.000 0.491 237 D N 2.401 122.790 120.400 -0.018 0.000 2.347 237 D HA 0.267 4.907 4.640 0.000 0.000 0.235 237 D C 0.264 176.424 176.300 -0.235 0.000 1.149 237 D CA -0.067 53.851 54.000 -0.137 0.000 0.850 237 D CB 0.754 41.435 40.800 -0.198 0.000 1.061 237 D HN 0.422 nan 8.370 nan 0.000 0.487 238 I N 2.634 122.977 120.570 -0.379 0.000 4.244 238 I HA -0.089 4.081 4.170 0.000 0.000 0.318 238 I C 1.852 177.420 176.117 -0.916 0.000 1.282 238 I CA 0.197 61.180 61.300 -0.528 0.000 1.276 238 I CB 0.183 37.672 38.000 -0.851 0.000 1.183 238 I HN 0.375 nan 8.210 nan 0.000 0.431 239 S N 0.645 115.678 115.700 -1.111 0.000 2.383 239 S HA -0.198 4.272 4.470 0.000 0.000 0.229 239 S C 1.919 175.798 174.600 -1.201 0.000 1.030 239 S CA 1.425 58.539 58.200 -1.809 0.000 1.002 239 S CB -1.030 61.643 63.200 -0.879 0.000 0.829 239 S HN 0.587 nan 8.310 nan 0.000 0.467 240 S N 0.243 115.504 115.700 -0.732 0.000 2.727 240 S HA 0.082 4.553 4.470 0.000 0.000 0.226 240 S C 0.744 175.052 174.600 -0.486 0.000 0.963 240 S CA 0.213 58.102 58.200 -0.519 0.000 0.950 240 S CB -0.835 62.088 63.200 -0.463 0.000 0.779 240 S HN 0.812 nan 8.310 nan 0.000 0.532 241 H N -1.485 117.383 119.070 -0.337 0.000 3.058 241 H HA 0.365 4.921 4.556 0.000 0.000 0.266 241 H C 0.580 175.892 175.328 -0.026 0.000 1.135 241 H CA -0.413 55.531 56.048 -0.174 0.000 1.174 241 H CB 0.235 29.882 29.762 -0.192 0.000 1.581 241 H HN 0.284 nan 8.280 nan 0.000 0.553 242 F N 1.486 121.374 119.950 -0.104 0.000 2.069 242 F HA -0.221 4.306 4.527 0.000 0.000 0.298 242 F C 2.585 178.367 175.800 -0.029 0.000 1.113 242 F CA 1.410 59.321 58.000 -0.148 0.000 1.214 242 F CB -0.721 38.030 39.000 -0.416 0.000 0.978 242 F HN 0.209 nan 8.300 nan 0.000 0.474 243 Q N 0.578 120.503 119.800 0.210 0.000 2.061 243 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 243 Q C 2.225 178.312 176.000 0.145 0.000 0.984 243 Q CA 2.082 57.984 55.803 0.166 0.000 0.846 243 Q CB -0.574 28.243 28.738 0.131 0.000 0.902 243 Q HN 0.536 nan 8.270 nan 0.000 0.421 244 E N -1.137 119.137 120.200 0.123 0.000 2.085 244 E HA -0.237 4.113 4.350 0.000 0.000 0.194 244 E C 1.665 178.339 176.600 0.122 0.000 0.994 244 E CA 1.182 57.641 56.400 0.099 0.000 0.801 244 E CB -0.215 29.516 29.700 0.051 0.000 0.743 244 E HN 0.437 nan 8.360 nan 0.000 0.453 245 A N 0.713 123.608 122.820 0.125 0.000 1.898 245 A HA -0.106 4.214 4.320 0.000 0.000 0.216 245 A C 2.131 179.840 177.584 0.208 0.000 1.181 245 A CA 1.078 53.195 52.037 0.133 0.000 0.620 245 A CB -0.453 18.610 19.000 0.105 0.000 0.819 245 A HN 0.307 nan 8.150 nan 0.000 0.442 246 I N -0.102 120.602 120.570 0.223 0.000 2.202 246 I HA -0.213 3.958 4.170 0.000 0.000 0.242 246 I C 1.779 178.058 176.117 0.270 0.000 1.091 246 I CA 1.359 62.849 61.300 0.317 0.000 1.368 246 I CB -0.420 37.742 38.000 0.270 0.000 1.058 246 I HN 0.216 nan 8.210 nan 0.000 0.410 247 D N 0.585 121.104 120.400 0.198 0.000 2.149 247 D HA -0.222 4.418 4.640 0.000 0.000 0.198 247 D C 1.908 178.292 176.300 0.140 0.000 0.990 247 D CA 1.301 55.389 54.000 0.147 0.000 0.839 247 D CB -0.319 40.554 40.800 0.122 0.000 0.948 247 D HN 0.242 nan 8.370 nan 0.000 0.460 248 F N 1.247 121.219 119.950 0.036 0.000 2.102 248 F HA -0.089 4.438 4.527 0.000 0.000 0.298 248 F C 2.180 177.977 175.800 -0.004 0.000 1.105 248 F CA 1.040 59.042 58.000 0.003 0.000 1.239 248 F CB -0.258 38.736 39.000 -0.010 0.000 0.991 248 F HN -0.132 nan 8.300 nan 0.000 0.474 249 I N -0.023 120.576 120.570 0.048 0.000 2.315 249 I HA -0.270 3.900 4.170 0.000 0.000 0.248 249 I C 1.857 177.928 176.117 -0.076 0.000 1.117 249 I CA 1.306 62.556 61.300 -0.084 0.000 1.404 249 I CB -0.600 37.269 38.000 -0.218 0.000 1.071 249 I HN 0.073 nan 8.210 nan 0.000 0.419 250 D N 0.133 120.550 120.400 0.029 0.000 2.178 250 D HA -0.175 4.465 4.640 0.000 0.000 0.201 250 D C 2.180 178.392 176.300 -0.147 0.000 0.980 250 D CA 0.921 54.912 54.000 -0.015 0.000 0.842 250 D CB -0.315 40.516 40.800 0.052 0.000 0.948 250 D HN 0.372 nan 8.370 nan 0.000 0.472 251 C N 0.134 119.318 119.300 -0.193 0.000 2.436 251 C HA -0.113 4.347 4.460 0.000 0.000 0.277 251 C C 2.824 177.627 174.990 -0.311 0.000 1.241 251 C CA 0.568 59.432 59.018 -0.256 0.000 1.721 251 C CB -0.880 26.666 27.740 -0.323 0.000 2.043 251 C HN 0.128 nan 8.230 nan 0.000 0.472 252 V N 1.454 121.136 119.914 -0.388 0.000 2.392 252 V HA -0.223 3.897 4.120 0.000 0.000 0.249 252 V C 2.730 178.702 176.094 -0.204 0.000 1.059 252 V CA 2.298 64.422 62.300 -0.295 0.000 1.051 252 V CB -0.986 30.690 31.823 -0.244 0.000 0.658 252 V HN 0.537 nan 8.190 nan 0.000 0.455 253 R N 0.273 120.610 120.500 -0.272 0.000 2.082 253 R HA -0.223 4.117 4.340 0.000 0.000 0.234 253 R C 2.399 178.513 176.300 -0.309 0.000 1.136 253 R CA 2.331 58.139 56.100 -0.486 0.000 0.935 253 R CB -0.308 29.529 30.300 -0.771 0.000 0.842 253 R HN 0.658 nan 8.270 nan 0.000 0.430 254 E N 0.354 120.411 120.200 -0.239 0.000 2.085 254 E HA -0.201 4.149 4.350 0.000 0.000 0.194 254 E C 1.665 178.188 176.600 -0.128 0.000 0.994 254 E CA 1.365 57.667 56.400 -0.163 0.000 0.801 254 E CB -0.057 29.564 29.700 -0.132 0.000 0.743 254 E HN 0.345 nan 8.360 nan 0.000 0.453 255 K N -0.019 120.298 120.400 -0.138 0.000 2.551 255 K HA 0.035 4.355 4.320 0.000 0.000 0.192 255 K C 0.888 177.451 176.600 -0.061 0.000 1.027 255 K CA 0.481 56.709 56.287 -0.098 0.000 1.059 255 K CB 0.218 32.641 32.500 -0.128 0.000 0.831 255 K HN 0.282 nan 8.250 nan 0.000 0.508 256 G N 1.386 110.144 108.800 -0.071 0.000 2.203 256 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 256 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 256 G C 0.449 175.361 174.900 0.020 0.000 1.012 256 G CA 0.270 45.355 45.100 -0.025 0.000 0.749 256 G HN 0.536 nan 8.290 nan 0.000 0.512 257 G N -0.978 107.828 108.800 0.010 0.000 2.695 257 G HA2 0.696 4.656 3.960 0.000 0.000 0.213 257 G HA3 0.696 4.656 3.960 0.000 0.000 0.213 257 G C -0.214 174.746 174.900 0.101 0.000 1.406 257 G CA -0.478 44.652 45.100 0.051 0.000 1.049 257 G HN 0.475 nan 8.290 nan 0.000 0.573 258 K N -0.504 119.945 120.400 0.082 0.000 2.553 258 K HA 0.466 4.786 4.320 0.000 0.000 0.250 258 K C -1.373 175.263 176.600 0.059 0.000 0.953 258 K CA -0.555 55.786 56.287 0.090 0.000 0.800 258 K CB 2.653 35.139 32.500 -0.022 0.000 1.243 258 K HN 0.302 nan 8.250 nan 0.000 0.435 259 V N 2.156 122.127 119.914 0.096 0.000 2.547 259 V HA 0.448 4.568 4.120 0.000 0.000 0.299 259 V C -0.552 175.613 176.094 0.119 0.000 1.040 259 V CA -1.085 61.279 62.300 0.106 0.000 0.913 259 V CB 1.404 33.292 31.823 0.109 0.000 0.992 259 V HN 0.595 nan 8.190 nan 0.000 0.449 260 L N 5.641 126.948 121.223 0.140 0.000 2.283 260 L HA 0.566 4.906 4.340 0.000 0.000 0.281 260 L C -0.328 176.675 176.870 0.222 0.000 1.033 260 L CA 0.050 54.987 54.840 0.161 0.000 0.848 260 L CB 1.104 43.229 42.059 0.111 0.000 1.226 260 L HN 0.493 nan 8.230 nan 0.000 0.429 261 V N 6.300 126.304 119.914 0.150 0.000 2.488 261 V HA 0.387 4.508 4.120 0.000 0.000 0.277 261 V C 0.204 176.382 176.094 0.140 0.000 1.046 261 V CA -0.255 62.099 62.300 0.091 0.000 0.986 261 V CB 0.259 32.098 31.823 0.027 0.000 0.989 261 V HN 0.920 nan 8.190 nan 0.000 0.475 262 H N 2.403 121.502 119.070 0.049 0.000 2.985 262 H HA 0.849 5.405 4.556 0.000 0.000 0.360 262 H C -0.874 174.492 175.328 0.065 0.000 1.221 262 H CA -0.698 55.386 56.048 0.060 0.000 1.121 262 H CB 2.132 31.933 29.762 0.066 0.000 1.854 262 H HN 0.601 nan 8.280 nan 0.000 0.551 263 S N -0.069 115.723 115.700 0.153 0.000 2.625 263 S HA 0.163 4.633 4.470 0.000 0.000 0.271 263 S C 0.657 175.352 174.600 0.158 0.000 1.161 263 S CA -0.580 57.690 58.200 0.116 0.000 0.820 263 S CB 2.822 66.076 63.200 0.090 0.000 1.137 263 S HN 0.742 nan 8.310 nan 0.000 0.470 264 E N 1.586 121.868 120.200 0.137 0.000 2.103 264 E HA -0.270 4.081 4.350 0.000 0.000 0.229 264 E C 1.946 178.594 176.600 0.080 0.000 1.061 264 E CA 2.882 59.348 56.400 0.110 0.000 0.916 264 E CB -0.784 28.971 29.700 0.092 0.000 0.806 264 E HN 0.865 nan 8.360 nan 0.000 0.489 265 A N -1.511 121.350 122.820 0.068 0.000 2.132 265 A HA 0.346 4.667 4.320 0.000 0.000 0.213 265 A C 1.669 179.277 177.584 0.041 0.000 1.154 265 A CA 1.055 53.118 52.037 0.043 0.000 0.753 265 A CB -0.328 18.699 19.000 0.045 0.000 0.826 265 A HN 0.728 nan 8.150 nan 0.000 0.469 266 G N -0.866 107.976 108.800 0.070 0.000 2.198 266 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 266 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 266 G C 0.534 175.480 174.900 0.077 0.000 1.042 266 G CA 0.655 45.802 45.100 0.078 0.000 0.791 266 G HN 0.478 nan 8.290 nan 0.000 0.502 267 I N -1.259 119.364 120.570 0.088 0.000 3.812 267 I HA 0.147 4.317 4.170 0.000 0.000 0.292 267 I C 2.165 178.362 176.117 0.134 0.000 1.206 267 I CA 1.086 62.444 61.300 0.096 0.000 1.370 267 I CB 0.373 38.423 38.000 0.084 0.000 1.328 267 I HN 0.271 nan 8.210 nan 0.000 0.453 268 S N 0.479 116.272 115.700 0.155 0.000 2.694 268 S HA 0.143 4.613 4.470 0.000 0.000 0.225 268 S C 1.997 176.776 174.600 0.299 0.000 1.012 268 S CA 0.141 58.478 58.200 0.228 0.000 0.896 268 S CB 0.063 63.378 63.200 0.190 0.000 0.838 268 S HN 0.086 nan 8.310 nan 0.000 0.604 269 R N 1.383 122.051 120.500 0.280 0.000 2.082 269 R HA -0.044 4.296 4.340 0.000 0.000 0.228 269 R C 2.771 179.133 176.300 0.102 0.000 1.140 269 R CA 2.028 58.257 56.100 0.216 0.000 0.920 269 R CB -0.728 29.687 30.300 0.193 0.000 0.828 269 R HN 0.611 nan 8.270 nan 0.000 0.430 270 S N 0.824 116.574 115.700 0.084 0.000 2.383 270 S HA -0.061 4.409 4.470 0.000 0.000 0.229 270 S C -0.923 173.709 174.600 0.054 0.000 1.030 270 S CA 1.113 59.343 58.200 0.050 0.000 1.002 270 S CB -1.210 62.027 63.200 0.062 0.000 0.829 270 S HN 0.234 nan 8.310 nan 0.000 0.467 271 P HA 0.042 nan 4.420 nan 0.000 0.222 271 P C 1.168 178.515 177.300 0.079 0.000 1.153 271 P CA 1.117 64.260 63.100 0.071 0.000 0.798 271 P CB -0.416 31.334 31.700 0.084 0.000 0.796 272 T N 0.468 115.083 114.554 0.101 0.000 2.777 272 T HA -0.090 4.261 4.350 0.000 0.000 0.266 272 T C 1.881 176.548 174.700 -0.055 0.000 1.040 272 T CA 1.077 63.226 62.100 0.082 0.000 1.141 272 T CB -0.713 68.211 68.868 0.093 0.000 0.868 272 T HN -0.033 nan 8.240 nan 0.000 0.444 273 I N 1.081 121.624 120.570 -0.044 0.000 2.163 273 I HA -0.162 4.008 4.170 0.000 0.000 0.243 273 I C 2.647 178.697 176.117 -0.113 0.000 1.085 273 I CA 0.964 62.194 61.300 -0.116 0.000 1.347 273 I CB -0.587 37.400 38.000 -0.021 0.000 1.044 273 I HN 0.309 nan 8.210 nan 0.000 0.408 274 C N -0.304 118.976 119.300 -0.034 0.000 2.425 274 C HA -0.185 4.276 4.460 0.000 0.000 0.277 274 C C 2.860 177.858 174.990 0.014 0.000 1.280 274 C CA 0.827 59.847 59.018 0.003 0.000 1.744 274 C CB -0.960 26.782 27.740 0.004 0.000 1.989 274 C HN 0.484 nan 8.230 nan 0.000 0.491 275 M N 0.937 120.535 119.600 -0.003 0.000 2.077 275 M HA -0.110 4.370 4.480 0.000 0.000 0.261 275 M C 2.585 178.851 176.300 -0.057 0.000 1.070 275 M CA 2.022 57.339 55.300 0.027 0.000 1.125 275 M CB -0.561 32.100 32.600 0.101 0.000 1.339 275 M HN 0.393 nan 8.290 nan 0.000 0.409 276 A N -0.515 122.151 122.820 -0.255 0.000 1.917 276 A HA -0.261 4.059 4.320 0.000 0.000 0.219 276 A C 2.032 179.525 177.584 -0.153 0.000 1.182 276 A CA 1.842 53.622 52.037 -0.429 0.000 0.633 276 A CB -1.261 16.807 19.000 -1.554 0.000 0.819 276 A HN 0.607 nan 8.150 nan 0.000 0.448 277 Y N 0.467 120.638 120.300 -0.215 0.000 2.145 277 Y HA -0.175 4.376 4.550 0.000 0.000 0.286 277 Y C 2.035 177.847 175.900 -0.147 0.000 1.145 277 Y CA 1.954 59.979 58.100 -0.125 0.000 1.148 277 Y CB -0.310 38.092 38.460 -0.097 0.000 0.981 277 Y HN 0.233 nan 8.280 nan 0.000 0.507 278 L N -0.785 120.320 121.223 -0.197 0.000 2.083 278 L HA -0.281 4.059 4.340 0.000 0.000 0.209 278 L C 2.466 179.108 176.870 -0.381 0.000 1.083 278 L CA 1.577 56.121 54.840 -0.493 0.000 0.752 278 L CB -0.556 41.120 42.059 -0.638 0.000 0.899 278 L HN 0.336 nan 8.230 nan 0.000 0.433 279 M N -0.499 119.017 119.600 -0.139 0.000 2.099 279 M HA -0.194 4.286 4.480 0.000 0.000 0.262 279 M C 2.369 178.613 176.300 -0.095 0.000 1.067 279 M CA 1.609 56.892 55.300 -0.029 0.000 1.124 279 M CB -0.263 32.369 32.600 0.053 0.000 1.353 279 M HN -0.007 nan 8.290 nan 0.000 0.410 280 K N 0.355 120.687 120.400 -0.113 0.000 2.062 280 K HA -0.090 4.230 4.320 0.000 0.000 0.205 280 K C 1.980 178.458 176.600 -0.204 0.000 1.051 280 K CA 2.055 58.270 56.287 -0.120 0.000 0.941 280 K CB -0.396 32.094 32.500 -0.018 0.000 0.719 280 K HN 0.455 nan 8.250 nan 0.000 0.440 281 T N -2.427 111.898 114.554 -0.381 0.000 3.010 281 T HA 0.132 4.483 4.350 0.000 0.000 0.252 281 T C 1.393 175.947 174.700 -0.243 0.000 1.047 281 T CA 0.243 62.128 62.100 -0.360 0.000 1.140 281 T CB 0.040 68.548 68.868 -0.600 0.000 0.885 281 T HN -0.073 nan 8.240 nan 0.000 0.464 282 K N 0.470 120.699 120.400 -0.284 0.000 2.372 282 K HA 0.251 4.571 4.320 0.000 0.000 0.200 282 K C 0.333 176.963 176.600 0.050 0.000 1.022 282 K CA 0.087 56.279 56.287 -0.157 0.000 1.125 282 K CB 0.350 32.614 32.500 -0.394 0.000 0.855 282 K HN 0.289 nan 8.250 nan 0.000 0.524 283 Q N -1.005 118.799 119.800 0.006 0.000 2.348 283 Q HA -0.164 4.177 4.340 0.000 0.000 0.221 283 Q C -0.276 175.838 176.000 0.190 0.000 0.735 283 Q CA 0.664 56.507 55.803 0.067 0.000 1.351 283 Q CB -2.508 26.257 28.738 0.045 0.000 1.640 283 Q HN 0.358 nan 8.270 nan 0.000 0.667 284 F N 0.794 120.696 119.950 -0.079 0.000 2.626 284 F HA -0.025 4.502 4.527 0.000 0.000 0.354 284 F C 1.499 177.283 175.800 -0.027 0.000 1.168 284 F CA -0.093 57.876 58.000 -0.052 0.000 1.368 284 F CB 0.424 39.389 39.000 -0.057 0.000 1.092 284 F HN -0.104 nan 8.300 nan 0.000 0.612 285 R N 2.117 122.698 120.500 0.134 0.000 2.500 285 R HA 0.159 4.499 4.340 0.000 0.000 0.277 285 R C 0.895 177.279 176.300 0.139 0.000 1.026 285 R CA -0.841 55.311 56.100 0.087 0.000 1.058 285 R CB 0.987 31.305 30.300 0.031 0.000 1.078 285 R HN 0.585 nan 8.270 nan 0.000 0.509 286 L N 2.813 124.113 121.223 0.127 0.000 2.034 286 L HA -0.303 4.037 4.340 0.000 0.000 0.217 286 L C 2.192 179.178 176.870 0.194 0.000 1.077 286 L CA 2.055 56.993 54.840 0.163 0.000 0.769 286 L CB -0.388 41.750 42.059 0.132 0.000 0.890 286 L HN 0.560 nan 8.230 nan 0.000 0.435 287 K N 0.113 120.596 120.400 0.138 0.000 2.009 287 K HA -0.221 4.099 4.320 0.000 0.000 0.210 287 K C 2.012 178.731 176.600 0.198 0.000 1.049 287 K CA 2.337 58.711 56.287 0.145 0.000 0.929 287 K CB -0.299 32.246 32.500 0.076 0.000 0.714 287 K HN 0.626 nan 8.250 nan 0.000 0.440 288 E N 0.006 120.279 120.200 0.122 0.000 2.077 288 E HA -0.159 4.191 4.350 0.000 0.000 0.193 288 E C 2.032 178.794 176.600 0.270 0.000 0.989 288 E CA 1.090 57.531 56.400 0.068 0.000 0.800 288 E CB -0.169 29.411 29.700 -0.200 0.000 0.746 288 E HN 0.370 nan 8.360 nan 0.000 0.452 289 A N 1.436 124.494 122.820 0.397 0.000 1.851 289 A HA -0.221 4.099 4.320 0.000 0.000 0.216 289 A C 2.059 179.871 177.584 0.381 0.000 1.195 289 A CA 1.451 53.786 52.037 0.496 0.000 0.622 289 A CB -0.939 18.261 19.000 0.333 0.000 0.831 289 A HN 0.348 nan 8.150 nan 0.000 0.444 290 F N 1.309 121.378 119.950 0.198 0.000 2.091 290 F HA -0.236 4.291 4.527 0.000 0.000 0.299 290 F C 1.844 177.731 175.800 0.145 0.000 1.103 290 F CA 2.347 60.438 58.000 0.151 0.000 1.228 290 F CB -0.209 38.861 39.000 0.117 0.000 0.984 290 F HN 0.268 nan 8.300 nan 0.000 0.477 291 D N -1.026 119.517 120.400 0.238 0.000 2.178 291 D HA -0.221 4.419 4.640 0.000 0.000 0.202 291 D C 1.967 178.283 176.300 0.027 0.000 0.974 291 D CA 1.290 55.347 54.000 0.095 0.000 0.841 291 D CB -0.642 40.261 40.800 0.172 0.000 0.953 291 D HN 0.426 nan 8.370 nan 0.000 0.478 292 Y N 1.495 121.823 120.300 0.046 0.000 2.114 292 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 292 Y C 2.258 178.140 175.900 -0.031 0.000 1.143 292 Y CA 1.358 59.501 58.100 0.072 0.000 1.135 292 Y CB -0.338 38.283 38.460 0.268 0.000 0.980 292 Y HN -0.126 nan 8.280 nan 0.000 0.499 293 I N -0.183 120.377 120.570 -0.016 0.000 2.439 293 I HA -0.246 3.924 4.170 0.000 0.000 0.251 293 I C 2.487 178.440 176.117 -0.275 0.000 1.139 293 I CA 0.877 62.089 61.300 -0.147 0.000 1.438 293 I CB -0.401 37.557 38.000 -0.069 0.000 1.085 293 I HN 0.099 nan 8.210 nan 0.000 0.427 294 K N 1.220 121.384 120.400 -0.394 0.000 2.020 294 K HA -0.235 4.085 4.320 0.000 0.000 0.212 294 K C 2.025 178.486 176.600 -0.231 0.000 1.050 294 K CA 1.849 57.892 56.287 -0.406 0.000 0.929 294 K CB -0.389 31.822 32.500 -0.482 0.000 0.714 294 K HN 0.440 nan 8.250 nan 0.000 0.443 295 Q N -0.137 119.533 119.800 -0.217 0.000 2.181 295 Q HA -0.152 4.189 4.340 0.000 0.000 0.205 295 Q C 1.982 177.867 176.000 -0.190 0.000 0.980 295 Q CA 1.306 56.999 55.803 -0.183 0.000 0.862 295 Q CB -0.069 28.544 28.738 -0.207 0.000 0.905 295 Q HN 0.264 nan 8.270 nan 0.000 0.429 296 R N 0.239 120.596 120.500 -0.239 0.000 2.140 296 R HA 0.119 4.459 4.340 0.000 0.000 0.213 296 R C 0.930 177.153 176.300 -0.129 0.000 1.059 296 R CA 0.419 56.398 56.100 -0.202 0.000 1.000 296 R CB 0.179 30.327 30.300 -0.254 0.000 0.910 296 R HN 0.013 nan 8.270 nan 0.000 0.455 297 R N 1.640 122.066 120.500 -0.122 0.000 2.850 297 R HA 0.078 4.418 4.340 0.000 0.000 0.266 297 R C 0.551 176.805 176.300 -0.076 0.000 1.782 297 R CA 0.051 56.110 56.100 -0.068 0.000 1.310 297 R CB 0.740 31.015 30.300 -0.042 0.000 1.337 297 R HN 0.106 nan 8.270 nan 0.000 0.546 298 S N 4.098 119.763 115.700 -0.058 0.000 2.387 298 S HA -0.303 4.167 4.470 0.000 0.000 0.230 298 S C 1.883 176.477 174.600 -0.010 0.000 1.035 298 S CA 1.711 59.884 58.200 -0.045 0.000 1.014 298 S CB -0.396 62.794 63.200 -0.017 0.000 0.836 298 S HN 0.776 nan 8.310 nan 0.000 0.466 299 M N 1.018 120.625 119.600 0.011 0.000 2.446 299 M HA 0.153 4.633 4.480 0.000 0.000 0.263 299 M C 0.635 176.970 176.300 0.058 0.000 1.066 299 M CA 0.440 55.764 55.300 0.039 0.000 1.087 299 M CB -1.159 31.465 32.600 0.039 0.000 1.406 299 M HN 0.027 nan 8.290 nan 0.000 0.459 300 V N 2.143 122.072 119.914 0.026 0.000 2.681 300 V HA -0.052 4.068 4.120 0.000 0.000 0.306 300 V C 0.468 176.664 176.094 0.171 0.000 1.077 300 V CA 0.891 63.221 62.300 0.049 0.000 1.224 300 V CB 0.610 32.396 31.823 -0.061 0.000 0.879 300 V HN 0.615 nan 8.190 nan 0.000 0.494 301 S N 6.566 122.399 115.700 0.222 0.000 2.277 301 S HA 0.355 4.825 4.470 0.000 0.000 0.230 301 S C -2.874 171.866 174.600 0.233 0.000 0.893 301 S CA -0.937 57.436 58.200 0.289 0.000 1.044 301 S CB 1.379 64.709 63.200 0.216 0.000 1.252 301 S HN 0.522 nan 8.310 nan 0.000 0.393 302 P HA 0.186 nan 4.420 nan 0.000 0.268 302 P C -0.375 177.016 177.300 0.152 0.000 1.205 302 P CA -0.238 63.029 63.100 0.280 0.000 0.771 302 P CB 0.242 32.150 31.700 0.346 0.000 0.858 303 N N 2.075 120.765 118.700 -0.017 0.000 2.416 303 N HA -0.088 4.652 4.740 0.000 0.000 0.246 303 N C 0.778 176.205 175.510 -0.138 0.000 1.260 303 N CA -0.203 52.745 53.050 -0.170 0.000 0.897 303 N CB -0.250 37.951 38.487 -0.476 0.000 1.110 303 N HN 0.432 nan 8.380 nan 0.000 0.439 304 F N -0.910 119.018 119.950 -0.037 0.000 2.236 304 F HA 0.058 4.585 4.527 0.000 0.000 0.302 304 F C 1.786 177.610 175.800 0.041 0.000 1.073 304 F CA 1.063 59.060 58.000 -0.005 0.000 1.336 304 F CB -0.919 38.054 39.000 -0.044 0.000 1.040 304 F HN 0.476 nan 8.300 nan 0.000 0.507 305 G N 0.276 108.612 108.800 -0.773 0.000 2.394 305 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 305 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 305 G C 1.719 176.669 174.900 0.083 0.000 1.165 305 G CA 0.658 45.544 45.100 -0.356 0.000 0.784 305 G HN 0.514 nan 8.290 nan 0.000 0.535 306 F N -0.343 119.552 119.950 -0.091 0.000 2.134 306 F HA -0.065 4.462 4.527 0.000 0.000 0.299 306 F C 2.727 178.572 175.800 0.075 0.000 1.097 306 F CA 0.957 58.962 58.000 0.010 0.000 1.264 306 F CB -0.099 38.924 39.000 0.038 0.000 1.001 306 F HN 0.131 nan 8.300 nan 0.000 0.479 307 M N 1.044 120.804 119.600 0.268 0.000 2.213 307 M HA -0.065 4.415 4.480 0.000 0.000 0.263 307 M C 2.167 178.571 176.300 0.175 0.000 1.062 307 M CA 1.635 57.052 55.300 0.195 0.000 1.105 307 M CB -1.185 31.497 32.600 0.136 0.000 1.385 307 M HN 0.030 nan 8.290 nan 0.000 0.417 308 G N -0.866 108.037 108.800 0.172 0.000 2.421 308 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 308 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 308 G C 1.436 176.425 174.900 0.147 0.000 1.171 308 G CA 0.723 45.913 45.100 0.150 0.000 0.775 308 G HN 0.582 nan 8.290 nan 0.000 0.543 309 Q N -0.307 119.585 119.800 0.154 0.000 2.170 309 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 309 Q C 2.628 178.759 176.000 0.218 0.000 0.976 309 Q CA 0.582 56.458 55.803 0.122 0.000 0.858 309 Q CB -0.199 28.554 28.738 0.026 0.000 0.907 309 Q HN 0.421 nan 8.270 nan 0.000 0.433 310 L N 0.120 121.503 121.223 0.266 0.000 2.093 310 L HA -0.196 4.144 4.340 0.000 0.000 0.208 310 L C 2.208 179.250 176.870 0.287 0.000 1.085 310 L CA 0.891 55.931 54.840 0.333 0.000 0.755 310 L CB -0.251 41.965 42.059 0.262 0.000 0.904 310 L HN 0.290 nan 8.230 nan 0.000 0.435 311 L N -0.794 120.548 121.223 0.198 0.000 2.056 311 L HA -0.236 4.104 4.340 0.000 0.000 0.207 311 L C 2.677 179.631 176.870 0.139 0.000 1.078 311 L CA 1.204 56.130 54.840 0.143 0.000 0.749 311 L CB -0.360 41.763 42.059 0.106 0.000 0.901 311 L HN 0.337 nan 8.230 nan 0.000 0.433 312 Q N -0.931 118.960 119.800 0.152 0.000 2.084 312 Q HA -0.283 4.058 4.340 0.000 0.000 0.202 312 Q C 2.240 178.345 176.000 0.176 0.000 0.978 312 Q CA 1.816 57.697 55.803 0.131 0.000 0.844 312 Q CB -0.190 28.616 28.738 0.114 0.000 0.898 312 Q HN 0.441 nan 8.270 nan 0.000 0.426 313 Y N 1.427 121.792 120.300 0.108 0.000 2.181 313 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 313 Y C 2.063 178.022 175.900 0.097 0.000 1.146 313 Y CA 2.045 60.229 58.100 0.140 0.000 1.164 313 Y CB -0.254 38.374 38.460 0.280 0.000 0.982 313 Y HN 0.228 nan 8.280 nan 0.000 0.515 314 E N -0.409 119.829 120.200 0.063 0.000 2.058 314 E HA -0.253 4.097 4.350 0.000 0.000 0.194 314 E C 2.352 178.903 176.600 -0.082 0.000 0.997 314 E CA 1.975 58.346 56.400 -0.049 0.000 0.801 314 E CB -0.278 29.446 29.700 0.041 0.000 0.746 314 E HN 0.571 nan 8.360 nan 0.000 0.450 315 S N 0.165 115.852 115.700 -0.021 0.000 2.400 315 S HA -0.196 4.274 4.470 0.000 0.000 0.232 315 S C 1.648 176.219 174.600 -0.048 0.000 1.025 315 S CA 1.466 59.653 58.200 -0.021 0.000 0.993 315 S CB -0.310 62.895 63.200 0.009 0.000 0.808 315 S HN 0.335 nan 8.310 nan 0.000 0.478 316 E N 1.209 121.366 120.200 -0.072 0.000 2.158 316 E HA 0.098 4.448 4.350 0.000 0.000 0.191 316 E C 1.880 178.398 176.600 -0.136 0.000 0.982 316 E CA 1.207 57.561 56.400 -0.077 0.000 0.823 316 E CB -0.250 29.433 29.700 -0.027 0.000 0.766 316 E HN 0.913 nan 8.360 nan 0.000 0.468 317 I N -1.822 118.594 120.570 -0.257 0.000 3.976 317 I HA 0.276 4.446 4.170 0.000 0.000 0.337 317 I C -0.094 175.926 176.117 -0.162 0.000 1.359 317 I CA -0.096 61.057 61.300 -0.245 0.000 1.098 317 I CB 0.342 38.088 38.000 -0.424 0.000 1.027 317 I HN -0.143 nan 8.210 nan 0.000 0.394 318 L N 0.366 121.516 121.223 -0.121 0.000 2.415 318 L HA 0.651 4.991 4.340 0.000 0.000 0.256 318 L C -2.292 174.549 176.870 -0.049 0.000 1.010 318 L CA -1.820 52.975 54.840 -0.075 0.000 0.826 318 L CB 1.864 43.884 42.059 -0.066 0.000 1.405 318 L HN -0.124 nan 8.230 nan 0.000 0.410 319 P HA 0.218 nan 4.420 nan 0.000 0.285 319 P C -0.689 176.599 177.300 -0.019 0.000 1.282 319 P CA -0.357 62.729 63.100 -0.024 0.000 0.778 319 P CB 0.455 32.143 31.700 -0.020 0.000 1.222 320 S N 0.000 115.692 115.700 -0.014 0.000 2.498 320 S HA 0.000 4.470 4.470 0.000 0.000 0.327 320 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 320 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517