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 2nxp_1_E DATA FIRST_RESID 196 DATA SEQUENCE PDVSAVLSAY NQQGDPTXYE EYYSGLKHFI ECSLDCHRAE LSQLFYPLFV DATA SEQUENCE HXYLELVYNQ HENEAKSFFE KFHGDQECYY QDDLRVLSSL TKKEHXKGNE DATA SEQUENCE TXLDFRTSKF VLRISRDSYQ LLKRHLQEKQ NNQIWNIVQE HLYIDIFD 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 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P C 0.000 177.305 177.300 0.009 0.000 1.155 196 P CA 0.000 63.101 63.100 0.002 0.000 0.800 196 P CB 0.000 31.701 31.700 0.002 0.000 0.726 197 D N -0.311 120.096 120.400 0.012 0.000 2.362 197 D HA 0.137 4.777 4.640 -0.000 0.000 0.242 197 D C 1.426 177.741 176.300 0.025 0.000 1.132 197 D CA -0.236 53.776 54.000 0.019 0.000 0.907 197 D CB 1.440 42.251 40.800 0.018 0.000 1.195 197 D HN 0.073 nan 8.370 nan 0.000 0.429 198 V N 1.796 121.731 119.914 0.036 0.000 2.332 198 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 198 V C 2.470 178.590 176.094 0.044 0.000 1.055 198 V CA 2.294 64.624 62.300 0.050 0.000 1.038 198 V CB -0.699 31.162 31.823 0.062 0.000 0.651 198 V HN 0.655 nan 8.190 nan 0.000 0.450 199 S N 1.234 116.957 115.700 0.039 0.000 2.383 199 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 199 S C 2.082 176.689 174.600 0.012 0.000 1.030 199 S CA 1.441 59.662 58.200 0.036 0.000 1.002 199 S CB -0.596 62.627 63.200 0.037 0.000 0.829 199 S HN 0.601 nan 8.310 nan 0.000 0.467 200 A N 1.878 124.702 122.820 0.008 0.000 1.930 200 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 200 A C 2.538 180.102 177.584 -0.034 0.000 1.175 200 A CA 1.617 53.650 52.037 -0.007 0.000 0.627 200 A CB -1.153 17.848 19.000 0.001 0.000 0.815 200 A HN 1.120 nan 8.150 nan 0.000 0.443 201 V N -1.835 118.065 119.914 -0.023 0.000 2.667 201 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 201 V C 2.041 178.051 176.094 -0.141 0.000 1.065 201 V CA 1.768 64.039 62.300 -0.049 0.000 1.083 201 V CB -0.646 31.198 31.823 0.036 0.000 0.692 201 V HN 0.436 nan 8.190 nan 0.000 0.468 202 L N 1.734 122.909 121.223 -0.081 0.000 2.313 202 L HA -0.033 4.306 4.340 -0.000 0.000 0.214 202 L C 2.887 179.568 176.870 -0.315 0.000 1.119 202 L CA 1.365 56.111 54.840 -0.158 0.000 0.809 202 L CB -0.523 41.463 42.059 -0.122 0.000 0.933 202 L HN 0.632 nan 8.230 nan 0.000 0.449 203 S N 0.147 115.733 115.700 -0.189 0.000 2.442 203 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 203 S C 2.012 176.503 174.600 -0.182 0.000 1.007 203 S CA 0.752 58.879 58.200 -0.122 0.000 0.965 203 S CB -0.272 62.902 63.200 -0.043 0.000 0.773 203 S HN 0.341 nan 8.310 nan 0.000 0.504 204 A N 0.151 122.738 122.820 -0.388 0.000 2.209 204 A HA 0.197 4.517 4.320 -0.000 0.000 0.212 204 A C 1.238 178.379 177.584 -0.739 0.000 1.158 204 A CA 0.468 52.196 52.037 -0.514 0.000 0.742 204 A CB -0.736 17.893 19.000 -0.618 0.000 0.790 204 A HN 0.732 nan 8.150 nan 0.000 0.472 205 Y N -0.981 119.113 120.300 -0.343 0.000 2.555 205 Y HA 0.161 4.711 4.550 -0.000 0.000 0.259 205 Y C 1.767 177.630 175.900 -0.061 0.000 1.179 205 Y CA -0.238 57.661 58.100 -0.335 0.000 1.230 205 Y CB -0.183 37.960 38.460 -0.529 0.000 1.146 205 Y HN 0.356 nan 8.280 nan 0.000 0.526 206 N N 0.297 119.056 118.700 0.098 0.000 2.148 206 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 206 N C 0.842 176.454 175.510 0.170 0.000 1.031 206 N CA 0.516 53.676 53.050 0.184 0.000 0.848 206 N CB 0.051 38.622 38.487 0.140 0.000 1.005 206 N HN 0.046 nan 8.380 nan 0.000 0.427 207 Q N 2.372 122.269 119.800 0.163 0.000 3.026 207 Q HA 0.034 4.374 4.340 -0.000 0.000 0.258 207 Q C -0.947 175.172 176.000 0.200 0.000 1.388 207 Q CA -0.171 55.730 55.803 0.163 0.000 1.000 207 Q CB -0.286 28.542 28.738 0.150 0.000 1.634 207 Q HN 0.304 nan 8.270 nan 0.000 0.571 208 Q N -0.508 119.416 119.800 0.207 0.000 2.443 208 Q HA 0.528 4.868 4.340 -0.000 0.000 0.232 208 Q C 0.383 176.535 176.000 0.254 0.000 1.026 208 Q CA -0.171 55.789 55.803 0.262 0.000 0.924 208 Q CB 0.642 29.521 28.738 0.235 0.000 1.256 208 Q HN 0.394 nan 8.270 nan 0.000 0.519 209 G N 0.013 109.037 108.800 0.374 0.000 2.736 209 G HA2 0.159 4.119 3.960 -0.000 0.000 0.229 209 G HA3 0.159 4.119 3.960 -0.000 0.000 0.229 209 G C -1.110 173.971 174.900 0.303 0.000 1.380 209 G CA -0.566 44.741 45.100 0.345 0.000 1.040 209 G HN 0.734 nan 8.290 nan 0.000 0.568 210 D N 0.575 121.167 120.400 0.319 0.000 2.338 210 D HA 0.216 4.856 4.640 -0.000 0.000 0.255 210 D C -0.943 175.399 176.300 0.070 0.000 1.237 210 D CA -2.016 52.072 54.000 0.147 0.000 0.883 210 D CB 1.560 42.451 40.800 0.152 0.000 1.087 210 D HN -0.044 nan 8.370 nan 0.000 0.485 211 P HA -0.102 nan 4.420 nan 0.000 0.220 211 P C 0.643 177.758 177.300 -0.307 0.000 1.148 211 P CA 0.720 63.428 63.100 -0.654 0.000 0.803 211 P CB -0.238 30.893 31.700 -0.948 0.000 0.782 215 E N 1.026 121.578 120.200 0.588 0.000 2.110 215 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 215 E C 1.188 178.063 176.600 0.458 0.000 0.988 215 E CA 1.717 58.511 56.400 0.657 0.000 0.804 215 E CB 0.083 30.039 29.700 0.426 0.000 0.745 215 E HN 0.411 nan 8.360 nan 0.000 0.458 216 E N 0.163 120.476 120.200 0.189 0.000 2.072 216 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 216 E C 1.716 178.435 176.600 0.199 0.000 0.985 216 E CA 1.122 57.590 56.400 0.112 0.000 0.801 216 E CB -0.285 29.382 29.700 -0.054 0.000 0.750 216 E HN 0.439 nan 8.360 nan 0.000 0.452 217 Y N -1.439 119.007 120.300 0.243 0.000 2.145 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 217 Y C 2.223 178.254 175.900 0.218 0.000 1.145 217 Y CA 1.002 59.211 58.100 0.181 0.000 1.148 217 Y CB -0.254 38.276 38.460 0.116 0.000 0.981 217 Y HN 0.111 nan 8.280 nan 0.000 0.507 218 Y N 0.339 120.803 120.300 0.273 0.000 2.220 218 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 218 Y C 2.638 178.520 175.900 -0.031 0.000 1.129 218 Y CA 1.393 59.516 58.100 0.038 0.000 1.161 218 Y CB -0.353 37.947 38.460 -0.268 0.000 0.997 218 Y HN -0.026 nan 8.280 nan 0.000 0.522 219 S N -0.214 115.638 115.700 0.253 0.000 2.359 219 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 219 S C 2.230 176.968 174.600 0.230 0.000 1.035 219 S CA 1.347 59.725 58.200 0.296 0.000 1.018 219 S CB -1.134 62.284 63.200 0.363 0.000 0.876 219 S HN 0.726 nan 8.310 nan 0.000 0.448 220 G N 1.467 110.421 108.800 0.257 0.000 2.440 220 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 220 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 220 G C 1.409 176.499 174.900 0.317 0.000 1.154 220 G CA 1.048 46.337 45.100 0.315 0.000 0.767 220 G HN 0.421 nan 8.290 nan 0.000 0.552 221 L N 0.680 122.063 121.223 0.267 0.000 2.017 221 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 221 L C 2.683 179.613 176.870 0.100 0.000 1.073 221 L CA 2.515 57.427 54.840 0.120 0.000 0.745 221 L CB -0.562 41.529 42.059 0.052 0.000 0.894 221 L HN 0.248 nan 8.230 nan 0.000 0.432 222 K N -1.544 118.915 120.400 0.099 0.000 2.044 222 K HA -0.319 4.000 4.320 -0.000 0.000 0.210 222 K C 2.318 179.019 176.600 0.168 0.000 1.049 222 K CA 1.969 58.371 56.287 0.192 0.000 0.927 222 K CB -0.326 32.175 32.500 0.002 0.000 0.713 222 K HN 0.580 nan 8.250 nan 0.000 0.443 223 H N -0.730 118.391 119.070 0.084 0.000 2.353 223 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 223 H C 1.793 177.144 175.328 0.039 0.000 1.090 223 H CA 2.151 58.239 56.048 0.068 0.000 1.327 223 H CB -0.287 29.532 29.762 0.094 0.000 1.383 223 H HN 0.310 nan 8.280 nan 0.000 0.508 224 F N 0.508 120.388 119.950 -0.116 0.000 2.102 224 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 224 F C 2.058 177.721 175.800 -0.228 0.000 1.105 224 F CA 1.623 59.457 58.000 -0.278 0.000 1.239 224 F CB -0.539 38.039 39.000 -0.704 0.000 0.991 224 F HN 0.205 nan 8.300 nan 0.000 0.474 225 I N 0.404 120.731 120.570 -0.406 0.000 2.252 225 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 225 I C 2.220 178.175 176.117 -0.269 0.000 1.102 225 I CA 1.639 62.682 61.300 -0.429 0.000 1.385 225 I CB -0.590 37.291 38.000 -0.198 0.000 1.064 225 I HN 0.205 nan 8.210 nan 0.000 0.414 226 E N -0.090 120.031 120.200 -0.133 0.000 2.204 226 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 226 E C 1.987 178.474 176.600 -0.188 0.000 0.989 226 E CA 1.009 57.347 56.400 -0.104 0.000 0.824 226 E CB -0.054 29.615 29.700 -0.052 0.000 0.756 226 E HN 0.531 nan 8.360 nan 0.000 0.477 227 C N 1.308 120.428 119.300 -0.300 0.000 2.697 227 C HA 0.100 4.560 4.460 -0.000 0.000 0.267 227 C C 1.456 176.299 174.990 -0.246 0.000 1.278 227 C CA -0.430 58.422 59.018 -0.277 0.000 1.708 227 C CB -1.208 26.319 27.740 -0.356 0.000 1.860 227 C HN 0.298 nan 8.230 nan 0.000 0.589 228 S N 0.840 116.352 115.700 -0.313 0.000 2.624 228 S HA 0.445 4.915 4.470 -0.000 0.000 0.263 228 S C -0.301 174.210 174.600 -0.148 0.000 1.287 228 S CA -0.541 57.498 58.200 -0.268 0.000 0.990 228 S CB 0.551 63.518 63.200 -0.389 0.000 0.950 228 S HN 0.285 nan 8.310 nan 0.000 0.561 229 L N 1.402 122.561 121.223 -0.108 0.000 2.543 229 L HA 0.084 4.424 4.340 -0.000 0.000 0.285 229 L C 0.895 177.667 176.870 -0.164 0.000 1.236 229 L CA 0.713 55.452 54.840 -0.170 0.000 0.871 229 L CB -0.339 41.524 42.059 -0.327 0.000 1.121 229 L HN 0.733 nan 8.230 nan 0.000 0.501 230 D N 2.231 122.551 120.400 -0.134 0.000 2.106 230 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 230 D C 2.078 178.331 176.300 -0.079 0.000 0.997 230 D CA 2.232 56.178 54.000 -0.090 0.000 0.834 230 D CB -0.441 40.318 40.800 -0.070 0.000 0.956 230 D HN 0.916 nan 8.370 nan 0.000 0.448 231 C N -0.369 118.858 119.300 -0.121 0.000 2.422 231 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 231 C C 2.437 177.438 174.990 0.018 0.000 1.305 231 C CA 0.563 59.540 59.018 -0.068 0.000 1.757 231 C CB -1.758 25.926 27.740 -0.093 0.000 1.962 231 C HN 0.372 nan 8.230 nan 0.000 0.499 232 H N 0.545 119.592 119.070 -0.040 0.000 2.357 232 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 232 H C 2.604 177.881 175.328 -0.086 0.000 1.082 232 H CA 1.525 57.540 56.048 -0.056 0.000 1.342 232 H CB -0.155 29.554 29.762 -0.088 0.000 1.389 232 H HN 0.447 nan 8.280 nan 0.000 0.511 233 R N 1.143 121.651 120.500 0.013 0.000 2.091 233 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 233 R C 2.438 178.740 176.300 0.004 0.000 1.136 233 R CA 1.195 57.272 56.100 -0.039 0.000 0.959 233 R CB -0.227 30.042 30.300 -0.051 0.000 0.856 233 R HN 0.294 nan 8.270 nan 0.000 0.437 234 A N 0.809 123.643 122.820 0.023 0.000 1.877 234 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 234 A C 1.953 179.572 177.584 0.058 0.000 1.186 234 A CA 1.731 53.795 52.037 0.045 0.000 0.620 234 A CB -0.459 18.564 19.000 0.038 0.000 0.822 234 A HN 0.526 nan 8.150 nan 0.000 0.443 235 E N -0.417 119.821 120.200 0.063 0.000 2.046 235 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 235 E C 1.922 178.548 176.600 0.045 0.000 0.982 235 E CA 0.923 57.369 56.400 0.076 0.000 0.800 235 E CB -0.211 29.551 29.700 0.104 0.000 0.756 235 E HN 0.599 nan 8.360 nan 0.000 0.449 236 L N 0.675 121.895 121.223 -0.006 0.000 2.291 236 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 236 L C 2.303 179.032 176.870 -0.234 0.000 1.120 236 L CA 0.354 55.140 54.840 -0.089 0.000 0.799 236 L CB -0.092 41.895 42.059 -0.120 0.000 0.925 236 L HN 0.035 nan 8.230 nan 0.000 0.446 237 S N -0.360 115.244 115.700 -0.160 0.000 2.469 237 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 237 S C 1.849 176.459 174.600 0.016 0.000 0.998 237 S CA 0.903 59.025 58.200 -0.130 0.000 0.957 237 S CB -0.131 63.163 63.200 0.156 0.000 0.764 237 S HN 0.495 nan 8.310 nan 0.000 0.514 238 Q N 0.570 120.402 119.800 0.053 0.000 2.234 238 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 238 Q C 1.803 177.868 176.000 0.109 0.000 0.980 238 Q CA 0.999 56.886 55.803 0.140 0.000 0.869 238 Q CB -0.373 28.455 28.738 0.151 0.000 0.912 238 Q HN 0.507 nan 8.270 nan 0.000 0.436 239 L N -0.759 120.446 121.223 -0.030 0.000 2.291 239 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 239 L C 1.861 178.764 176.870 0.054 0.000 1.120 239 L CA 0.606 55.430 54.840 -0.027 0.000 0.799 239 L CB -0.273 41.712 42.059 -0.123 0.000 0.925 239 L HN 0.217 nan 8.230 nan 0.000 0.446 240 F N -1.112 118.913 119.950 0.125 0.000 2.069 240 F HA -0.344 4.182 4.527 -0.000 0.000 0.298 240 F C 2.599 178.555 175.800 0.261 0.000 1.113 240 F CA 1.586 59.694 58.000 0.179 0.000 1.214 240 F CB -0.394 38.685 39.000 0.132 0.000 0.978 240 F HN 0.009 nan 8.300 nan 0.000 0.474 241 Y N 1.277 121.687 120.300 0.184 0.000 2.133 241 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 241 Y C -0.863 174.965 175.900 -0.120 0.000 1.134 241 Y CA 1.062 59.108 58.100 -0.089 0.000 1.133 241 Y CB -1.811 36.302 38.460 -0.579 0.000 0.987 241 Y HN -0.112 nan 8.280 nan 0.000 0.502 242 P HA -0.184 nan 4.420 nan 0.000 0.216 242 P C 1.717 179.003 177.300 -0.025 0.000 1.150 242 P CA 1.430 64.287 63.100 -0.406 0.000 0.837 242 P CB -0.055 31.539 31.700 -0.177 0.000 0.786 243 L N -1.899 119.408 121.223 0.140 0.000 2.072 243 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 243 L C 2.269 179.349 176.870 0.351 0.000 1.079 243 L CA 1.469 56.472 54.840 0.272 0.000 0.752 243 L CB -1.360 40.910 42.059 0.351 0.000 0.906 243 L HN -0.140 nan 8.230 nan 0.000 0.436 244 F N -0.867 119.227 119.950 0.241 0.000 2.095 244 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 244 F C 2.155 178.036 175.800 0.134 0.000 1.104 244 F CA 2.011 60.089 58.000 0.130 0.000 1.232 244 F CB -0.452 38.536 39.000 -0.021 0.000 0.987 244 F HN -0.102 nan 8.300 nan 0.000 0.475 245 V N -0.054 119.857 119.914 -0.006 0.000 2.307 245 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 245 V C 1.489 177.590 176.094 0.011 0.000 1.045 245 V CA 1.861 64.105 62.300 -0.094 0.000 1.024 245 V CB -1.075 30.651 31.823 -0.161 0.000 0.651 245 V HN 0.437 nan 8.190 nan 0.000 0.449 249 L N 1.338 122.311 121.223 -0.416 0.000 2.141 249 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 249 L C 2.172 178.643 176.870 -0.664 0.000 1.094 249 L CA 2.060 56.497 54.840 -0.671 0.000 0.763 249 L CB -0.285 41.242 42.059 -0.886 0.000 0.908 249 L HN 0.406 nan 8.230 nan 0.000 0.437 250 E N 0.493 120.446 120.200 -0.413 0.000 2.077 250 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 250 E C 2.348 178.885 176.600 -0.104 0.000 0.989 250 E CA 0.985 57.317 56.400 -0.113 0.000 0.800 250 E CB 0.035 29.817 29.700 0.137 0.000 0.746 250 E HN 0.429 nan 8.360 nan 0.000 0.452 251 L N -0.085 120.999 121.223 -0.231 0.000 2.027 251 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 251 L C 2.470 179.178 176.870 -0.270 0.000 1.074 251 L CA 0.723 55.411 54.840 -0.254 0.000 0.745 251 L CB -0.363 41.475 42.059 -0.368 0.000 0.898 251 L HN 0.102 nan 8.230 nan 0.000 0.433 252 V N -1.048 118.606 119.914 -0.434 0.000 2.295 252 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 252 V C 2.236 178.161 176.094 -0.281 0.000 1.049 252 V CA 1.853 63.907 62.300 -0.409 0.000 1.024 252 V CB -0.678 30.819 31.823 -0.543 0.000 0.648 252 V HN 0.368 nan 8.190 nan 0.000 0.447 253 Y N 1.482 121.562 120.300 -0.366 0.000 2.256 253 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 253 Y C 2.100 177.867 175.900 -0.223 0.000 1.155 253 Y CA 1.591 59.530 58.100 -0.268 0.000 1.203 253 Y CB -0.111 38.207 38.460 -0.237 0.000 0.980 253 Y HN 0.312 nan 8.280 nan 0.000 0.530 254 N N 0.760 119.342 118.700 -0.196 0.000 2.276 254 N HA -0.002 4.738 4.740 -0.000 0.000 0.212 254 N C -0.366 174.763 175.510 -0.635 0.000 1.127 254 N CA 0.587 53.440 53.050 -0.329 0.000 0.834 254 N CB 0.168 38.578 38.487 -0.128 0.000 1.014 254 N HN 0.486 nan 8.380 nan 0.000 0.491 255 Q N -0.147 119.362 119.800 -0.486 0.000 2.494 255 Q HA -0.168 4.172 4.340 -0.000 0.000 0.272 255 Q C -0.848 174.882 176.000 -0.450 0.000 1.145 255 Q CA 0.665 56.210 55.803 -0.430 0.000 0.943 255 Q CB -1.750 26.764 28.738 -0.373 0.000 1.338 255 Q HN 0.546 nan 8.270 nan 0.000 0.492 256 H N 0.283 119.238 119.070 -0.192 0.000 2.652 256 H HA 0.141 4.696 4.556 -0.000 0.000 0.233 256 H C 0.821 176.043 175.328 -0.178 0.000 1.762 256 H CA -0.036 55.904 56.048 -0.180 0.000 1.285 256 H CB 0.261 29.891 29.762 -0.220 0.000 1.668 256 H HN 0.382 nan 8.280 nan 0.000 0.550 257 E N 0.898 121.051 120.200 -0.079 0.000 2.112 257 E HA -0.105 4.244 4.350 -0.000 0.000 0.190 257 E C 1.218 177.796 176.600 -0.036 0.000 0.979 257 E CA 0.413 56.757 56.400 -0.093 0.000 0.814 257 E CB 0.309 29.945 29.700 -0.106 0.000 0.762 257 E HN 0.610 nan 8.360 nan 0.000 0.460 258 N N 0.935 119.627 118.700 -0.014 0.000 2.084 258 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 258 N C 1.681 177.211 175.510 0.034 0.000 1.030 258 N CA 0.975 54.032 53.050 0.011 0.000 0.849 258 N CB 0.001 38.493 38.487 0.007 0.000 1.012 258 N HN 0.044 nan 8.380 nan 0.000 0.423 259 E N 0.874 121.084 120.200 0.017 0.000 2.153 259 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 259 E C 1.931 178.581 176.600 0.083 0.000 0.988 259 E CA 0.973 57.388 56.400 0.024 0.000 0.811 259 E CB -0.200 29.456 29.700 -0.074 0.000 0.746 259 E HN 0.370 nan 8.360 nan 0.000 0.466 260 A N 1.164 123.998 122.820 0.023 0.000 1.858 260 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 260 A C 2.106 179.890 177.584 0.335 0.000 1.190 260 A CA 1.867 53.928 52.037 0.041 0.000 0.617 260 A CB -0.478 18.383 19.000 -0.232 0.000 0.827 260 A HN 0.159 nan 8.150 nan 0.000 0.443 261 K N -0.489 120.048 120.400 0.229 0.000 2.057 261 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 261 K C 2.365 179.136 176.600 0.284 0.000 1.049 261 K CA 1.622 58.061 56.287 0.253 0.000 0.931 261 K CB -0.256 32.316 32.500 0.120 0.000 0.714 261 K HN 0.413 nan 8.250 nan 0.000 0.440 262 S N -0.032 115.796 115.700 0.213 0.000 2.368 262 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 262 S C 1.736 176.460 174.600 0.207 0.000 1.030 262 S CA 1.198 59.498 58.200 0.166 0.000 0.999 262 S CB -0.468 62.801 63.200 0.115 0.000 0.844 262 S HN 0.454 nan 8.310 nan 0.000 0.459 263 F N 1.055 121.110 119.950 0.174 0.000 2.095 263 F HA -0.071 4.455 4.527 -0.000 0.000 0.298 263 F C 1.853 177.853 175.800 0.333 0.000 1.104 263 F CA 1.971 60.118 58.000 0.245 0.000 1.232 263 F CB -0.678 38.488 39.000 0.276 0.000 0.987 263 F HN 0.363 nan 8.300 nan 0.000 0.475 264 F N 1.174 121.387 119.950 0.439 0.000 2.069 264 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 264 F C 2.395 178.378 175.800 0.305 0.000 1.113 264 F CA 2.149 60.373 58.000 0.374 0.000 1.214 264 F CB -0.549 38.519 39.000 0.113 0.000 0.978 264 F HN -0.046 nan 8.300 nan 0.000 0.474 265 E N 0.374 120.830 120.200 0.426 0.000 2.153 265 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 265 E C 2.101 178.728 176.600 0.046 0.000 0.988 265 E CA 1.329 57.918 56.400 0.315 0.000 0.811 265 E CB -0.208 29.617 29.700 0.210 0.000 0.746 265 E HN 0.411 nan 8.360 nan 0.000 0.466 266 K N -1.295 118.991 120.400 -0.191 0.000 2.103 266 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 266 K C 0.905 177.082 176.600 -0.706 0.000 1.052 266 K CA 1.118 57.066 56.287 -0.565 0.000 0.945 266 K CB 0.029 31.960 32.500 -0.947 0.000 0.722 266 K HN 0.160 nan 8.250 nan 0.000 0.443 267 F N -0.683 119.113 119.950 -0.257 0.000 2.728 267 F HA 0.114 4.641 4.527 -0.000 0.000 0.314 267 F C 1.923 177.309 175.800 -0.691 0.000 1.094 267 F CA -0.438 57.323 58.000 -0.398 0.000 1.217 267 F CB 0.280 38.993 39.000 -0.477 0.000 1.056 267 F HN 0.129 nan 8.300 nan 0.000 0.577 268 H N -0.519 118.153 119.070 -0.663 0.000 2.423 268 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 268 H C 2.092 177.098 175.328 -0.537 0.000 1.075 268 H CA 1.531 56.993 56.048 -0.978 0.000 1.342 268 H CB -0.684 28.316 29.762 -1.270 0.000 1.395 268 H HN 0.281 nan 8.280 nan 0.000 0.530 269 G N 0.818 108.989 108.800 -1.047 0.000 2.443 269 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 269 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 269 G C 0.950 175.623 174.900 -0.378 0.000 1.131 269 G CA 0.708 45.383 45.100 -0.708 0.000 0.775 269 G HN 0.370 nan 8.290 nan 0.000 0.547 270 D N 0.081 120.277 120.400 -0.340 0.000 2.328 270 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 270 D C 0.943 177.093 176.300 -0.251 0.000 1.072 270 D CA 0.080 53.926 54.000 -0.257 0.000 0.850 270 D CB 0.230 40.890 40.800 -0.233 0.000 0.922 270 D HN 0.163 nan 8.370 nan 0.000 0.516 271 Q N 1.057 120.702 119.800 -0.258 0.000 2.417 271 Q HA 0.069 4.409 4.340 -0.000 0.000 0.241 271 Q C 0.681 176.603 176.000 -0.130 0.000 1.008 271 Q CA 0.010 55.726 55.803 -0.144 0.000 0.901 271 Q CB 0.682 29.348 28.738 -0.120 0.000 1.259 271 Q HN 0.159 nan 8.270 nan 0.000 0.489 272 E N 0.624 120.758 120.200 -0.111 0.000 2.467 272 E HA -0.082 4.268 4.350 -0.000 0.000 0.264 272 E C 1.280 177.590 176.600 -0.483 0.000 1.020 272 E CA 0.159 56.311 56.400 -0.412 0.000 0.945 272 E CB 0.412 29.535 29.700 -0.961 0.000 0.942 272 E HN 0.853 nan 8.360 nan 0.000 0.449 273 C N 1.788 120.858 119.300 -0.383 0.000 2.422 273 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 273 C C 2.262 177.143 174.990 -0.182 0.000 1.305 273 C CA 0.552 59.451 59.018 -0.197 0.000 1.757 273 C CB -1.591 26.101 27.740 -0.080 0.000 1.962 273 C HN 0.827 nan 8.230 nan 0.000 0.499 274 Y N -1.389 118.792 120.300 -0.199 0.000 2.632 274 Y HA 0.233 4.783 4.550 -0.000 0.000 0.301 274 Y C 1.798 177.530 175.900 -0.279 0.000 1.172 274 Y CA 0.080 58.032 58.100 -0.247 0.000 1.328 274 Y CB -1.416 36.857 38.460 -0.312 0.000 1.016 274 Y HN 0.359 nan 8.280 nan 0.000 0.529 275 Y N 0.264 120.415 120.300 -0.248 0.000 2.457 275 Y HA 0.036 4.585 4.550 -0.000 0.000 0.263 275 Y C 1.803 177.687 175.900 -0.026 0.000 1.164 275 Y CA -0.401 57.569 58.100 -0.217 0.000 1.274 275 Y CB 0.262 38.368 38.460 -0.590 0.000 1.097 275 Y HN 0.103 nan 8.280 nan 0.000 0.523 276 Q N 0.770 120.633 119.800 0.106 0.000 2.167 276 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 276 Q C 1.566 177.669 176.000 0.172 0.000 0.970 276 Q CA 1.584 57.466 55.803 0.132 0.000 0.855 276 Q CB -0.350 28.433 28.738 0.076 0.000 0.911 276 Q HN 0.693 nan 8.270 nan 0.000 0.438 277 D N 0.400 120.895 120.400 0.158 0.000 2.144 277 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 277 D C 0.823 177.263 176.300 0.234 0.000 0.978 277 D CA 1.303 55.402 54.000 0.164 0.000 0.833 277 D CB -0.515 40.362 40.800 0.127 0.000 0.961 277 D HN 0.222 nan 8.370 nan 0.000 0.470 278 D N 0.499 121.084 120.400 0.308 0.000 2.144 278 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 278 D C 2.177 178.813 176.300 0.559 0.000 0.978 278 D CA 0.570 54.848 54.000 0.463 0.000 0.833 278 D CB -0.200 40.937 40.800 0.562 0.000 0.961 278 D HN 0.186 nan 8.370 nan 0.000 0.470 279 L N 0.293 121.791 121.223 0.459 0.000 2.201 279 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 279 L C 2.379 179.474 176.870 0.375 0.000 1.105 279 L CA 0.840 55.951 54.840 0.451 0.000 0.775 279 L CB -0.167 42.102 42.059 0.350 0.000 0.913 279 L HN 0.001 nan 8.230 nan 0.000 0.440 280 R N -0.689 119.972 120.500 0.269 0.000 2.075 280 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 280 R C 2.248 178.622 176.300 0.123 0.000 1.126 280 R CA 1.142 57.337 56.100 0.158 0.000 0.963 280 R CB -0.396 29.981 30.300 0.129 0.000 0.858 280 R HN 0.183 nan 8.270 nan 0.000 0.435 281 V N 1.482 121.522 119.914 0.210 0.000 2.343 281 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 281 V C 2.226 178.422 176.094 0.169 0.000 1.051 281 V CA 1.471 63.907 62.300 0.226 0.000 1.036 281 V CB -0.449 31.591 31.823 0.362 0.000 0.654 281 V HN 0.230 nan 8.190 nan 0.000 0.451 282 L N 1.251 122.558 121.223 0.140 0.000 2.083 282 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 282 L C 2.639 179.391 176.870 -0.197 0.000 1.083 282 L CA 2.390 57.118 54.840 -0.186 0.000 0.752 282 L CB -0.652 41.243 42.059 -0.274 0.000 0.899 282 L HN 0.518 nan 8.230 nan 0.000 0.433 283 S N -2.809 112.715 115.700 -0.293 0.000 2.474 283 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 283 S C 1.843 176.288 174.600 -0.260 0.000 0.997 283 S CA 1.073 58.903 58.200 -0.616 0.000 0.949 283 S CB -0.515 62.206 63.200 -0.798 0.000 0.766 283 S HN 0.441 nan 8.310 nan 0.000 0.517 284 S N 1.079 116.708 115.700 -0.118 0.000 2.527 284 S HA 0.330 4.800 4.470 -0.000 0.000 0.222 284 S C 0.470 175.049 174.600 -0.034 0.000 0.985 284 S CA 0.011 58.164 58.200 -0.079 0.000 0.921 284 S CB -0.297 62.864 63.200 -0.065 0.000 0.772 284 S HN 0.504 nan 8.310 nan 0.000 0.529 285 L N 1.971 123.219 121.223 0.042 0.000 2.302 285 L HA 0.300 4.640 4.340 -0.000 0.000 0.285 285 L C 1.055 178.023 176.870 0.162 0.000 1.090 285 L CA -0.108 54.818 54.840 0.144 0.000 0.866 285 L CB 0.509 42.621 42.059 0.087 0.000 1.244 285 L HN 0.036 nan 8.230 nan 0.000 0.435 286 T N 1.355 116.060 114.554 0.251 0.000 3.043 286 T HA 0.224 4.574 4.350 -0.000 0.000 0.272 286 T C 0.409 175.027 174.700 -0.137 0.000 0.990 286 T CA 0.151 62.277 62.100 0.044 0.000 0.897 286 T CB 0.183 69.094 68.868 0.073 0.000 1.111 286 T HN 0.420 nan 8.240 nan 0.000 0.529 287 K N 0.779 121.002 120.400 -0.295 0.000 2.477 287 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 287 K C 0.437 176.816 176.600 -0.368 0.000 0.952 287 K CA -0.784 55.222 56.287 -0.468 0.000 0.826 287 K CB 2.255 34.301 32.500 -0.757 0.000 1.331 287 K HN -0.183 nan 8.250 nan 0.000 0.437 288 K N 1.913 122.129 120.400 -0.307 0.000 2.074 288 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 288 K C 1.384 177.891 176.600 -0.155 0.000 1.048 288 K CA 2.069 58.210 56.287 -0.243 0.000 0.926 288 K CB 0.235 32.516 32.500 -0.365 0.000 0.713 288 K HN 0.618 nan 8.250 nan 0.000 0.444 289 E N 0.034 120.109 120.200 -0.207 0.000 2.268 289 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 289 E C 0.208 176.824 176.600 0.026 0.000 0.995 289 E CA 0.855 57.195 56.400 -0.099 0.000 0.836 289 E CB -0.524 29.111 29.700 -0.108 0.000 0.763 289 E HN 0.563 nan 8.360 nan 0.000 0.491 293 G N 2.268 111.117 108.800 0.082 0.000 2.153 293 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 293 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 293 G C -0.047 174.893 174.900 0.067 0.000 0.994 293 G CA 0.526 45.665 45.100 0.065 0.000 0.698 293 G HN 0.464 nan 8.290 nan 0.000 0.521 294 N N 0.874 119.623 118.700 0.082 0.000 2.457 294 N HA 0.330 5.070 4.740 -0.000 0.000 0.250 294 N C 1.383 176.948 175.510 0.092 0.000 0.982 294 N CA 0.019 53.121 53.050 0.087 0.000 0.941 294 N CB 0.904 39.453 38.487 0.103 0.000 1.120 294 N HN 0.601 nan 8.380 nan 0.000 0.505 295 E N 1.412 121.657 120.200 0.075 0.000 2.478 295 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 295 E C 0.053 176.702 176.600 0.081 0.000 1.046 295 E CA 0.325 56.765 56.400 0.068 0.000 0.870 295 E CB -0.037 29.690 29.700 0.046 0.000 0.818 295 E HN 0.385 nan 8.360 nan 0.000 0.527 299 D N 0.732 121.082 120.400 -0.083 0.000 2.312 299 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 299 D C 1.368 177.474 176.300 -0.323 0.000 0.964 299 D CA 1.451 55.285 54.000 -0.277 0.000 0.877 299 D CB 0.218 40.742 40.800 -0.460 0.000 0.924 299 D HN 0.348 nan 8.370 nan 0.000 0.515 300 F N 0.368 120.438 119.950 0.200 0.000 2.706 300 F HA 0.155 4.682 4.527 -0.000 0.000 0.313 300 F C 0.807 176.811 175.800 0.339 0.000 1.096 300 F CA -0.791 57.402 58.000 0.322 0.000 1.219 300 F CB 0.456 39.613 39.000 0.261 0.000 1.051 300 F HN -0.272 nan 8.300 nan 0.000 0.568 301 R N 0.125 120.815 120.500 0.316 0.000 2.522 301 R HA 0.080 4.419 4.340 -0.000 0.000 0.284 301 R C 0.631 177.105 176.300 0.290 0.000 1.032 301 R CA 0.526 56.775 56.100 0.248 0.000 1.049 301 R CB 0.173 30.533 30.300 0.101 0.000 0.956 301 R HN 0.007 nan 8.270 nan 0.000 0.422 302 T N 1.749 116.507 114.554 0.340 0.000 2.803 302 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 302 T C 1.742 176.659 174.700 0.361 0.000 1.052 302 T CA 1.870 64.237 62.100 0.444 0.000 1.136 302 T CB -0.194 68.918 68.868 0.407 0.000 0.864 302 T HN 0.827 nan 8.240 nan 0.000 0.467 303 S N 2.111 117.929 115.700 0.197 0.000 2.481 303 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 303 S C 1.884 176.469 174.600 -0.025 0.000 0.996 303 S CA 0.569 58.855 58.200 0.143 0.000 0.942 303 S CB -0.392 62.869 63.200 0.102 0.000 0.768 303 S HN 0.781 nan 8.310 nan 0.000 0.520 304 K N 0.666 120.988 120.400 -0.131 0.000 2.217 304 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 304 K C -0.290 176.108 176.600 -0.335 0.000 1.051 304 K CA 0.382 56.468 56.287 -0.336 0.000 0.952 304 K CB -0.461 31.745 32.500 -0.489 0.000 0.736 304 K HN 0.401 nan 8.250 nan 0.000 0.453 305 F N 2.759 122.761 119.950 0.088 0.000 2.405 305 F HA 0.167 4.694 4.527 -0.000 0.000 0.358 305 F C -0.146 175.754 175.800 0.167 0.000 1.151 305 F CA -1.047 57.044 58.000 0.152 0.000 1.161 305 F CB 0.960 40.089 39.000 0.215 0.000 1.245 305 F HN -0.286 nan 8.300 nan 0.000 0.545 306 V N 5.991 126.064 119.914 0.265 0.000 2.439 306 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 306 V C 0.183 176.480 176.094 0.339 0.000 1.040 306 V CA -0.305 62.182 62.300 0.311 0.000 1.002 306 V CB 0.539 32.476 31.823 0.189 0.000 1.000 306 V HN 0.513 nan 8.190 nan 0.000 0.477 307 L N 7.086 128.522 121.223 0.356 0.000 2.325 307 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 307 L C 0.070 177.091 176.870 0.251 0.000 1.004 307 L CA -0.505 54.495 54.840 0.267 0.000 0.823 307 L CB 1.509 43.703 42.059 0.225 0.000 1.236 307 L HN 0.538 nan 8.230 nan 0.000 0.415 308 R N 5.592 126.250 120.500 0.262 0.000 2.435 308 R HA 0.664 5.004 4.340 -0.000 0.000 0.308 308 R C -0.914 175.568 176.300 0.302 0.000 0.975 308 R CA -0.538 55.784 56.100 0.371 0.000 0.867 308 R CB 2.244 32.766 30.300 0.370 0.000 1.171 308 R HN 0.641 nan 8.270 nan 0.000 0.470 309 I N -1.469 119.273 120.570 0.286 0.000 3.042 309 I HA 0.576 4.746 4.170 -0.000 0.000 0.310 309 I C 0.199 176.454 176.117 0.231 0.000 1.117 309 I CA -0.997 60.435 61.300 0.220 0.000 1.003 309 I CB 2.358 40.453 38.000 0.157 0.000 1.228 309 I HN 0.486 nan 8.210 nan 0.000 0.443 310 S N 2.437 118.251 115.700 0.189 0.000 2.614 310 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 310 S C 0.910 175.583 174.600 0.121 0.000 1.303 310 S CA -0.368 57.933 58.200 0.169 0.000 1.000 310 S CB 1.648 64.945 63.200 0.160 0.000 0.935 310 S HN 0.922 nan 8.310 nan 0.000 0.551 311 R N 0.505 121.065 120.500 0.102 0.000 2.075 311 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 311 R C 1.180 177.537 176.300 0.094 0.000 1.126 311 R CA 1.890 58.047 56.100 0.094 0.000 0.963 311 R CB -0.606 29.733 30.300 0.066 0.000 0.858 311 R HN 0.768 nan 8.270 nan 0.000 0.435 312 D N -0.119 120.314 120.400 0.056 0.000 2.116 312 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 312 D C 1.949 178.136 176.300 -0.188 0.000 0.998 312 D CA 1.786 55.777 54.000 -0.015 0.000 0.836 312 D CB -0.282 40.566 40.800 0.079 0.000 0.951 312 D HN 0.180 nan 8.370 nan 0.000 0.449 313 S N -0.368 115.193 115.700 -0.232 0.000 2.356 313 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 313 S C 1.872 176.440 174.600 -0.053 0.000 1.032 313 S CA 0.755 58.783 58.200 -0.288 0.000 1.005 313 S CB -0.481 62.660 63.200 -0.098 0.000 0.867 313 S HN 0.358 nan 8.310 nan 0.000 0.449 314 Y N 2.324 122.587 120.300 -0.062 0.000 2.181 314 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 314 Y C 2.380 178.262 175.900 -0.031 0.000 1.146 314 Y CA 1.680 59.768 58.100 -0.020 0.000 1.164 314 Y CB -0.526 37.925 38.460 -0.015 0.000 0.982 314 Y HN 0.270 nan 8.280 nan 0.000 0.515 315 Q N -0.150 119.608 119.800 -0.070 0.000 2.084 315 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 315 Q C 2.311 178.198 176.000 -0.189 0.000 0.978 315 Q CA 1.990 57.704 55.803 -0.148 0.000 0.844 315 Q CB -0.252 28.469 28.738 -0.028 0.000 0.898 315 Q HN 0.517 nan 8.270 nan 0.000 0.426 316 L N 0.023 121.181 121.223 -0.108 0.000 2.056 316 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 316 L C 2.357 179.194 176.870 -0.055 0.000 1.078 316 L CA 0.516 55.358 54.840 0.003 0.000 0.749 316 L CB -0.406 41.729 42.059 0.125 0.000 0.901 316 L HN 0.252 nan 8.230 nan 0.000 0.433 317 L N 0.340 121.524 121.223 -0.065 0.000 2.017 317 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 317 L C 2.605 179.242 176.870 -0.388 0.000 1.073 317 L CA 1.862 56.605 54.840 -0.161 0.000 0.745 317 L CB -0.574 41.467 42.059 -0.030 0.000 0.894 317 L HN 0.141 nan 8.230 nan 0.000 0.432 318 K N -0.576 119.491 120.400 -0.555 0.000 2.063 318 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 318 K C 2.457 178.646 176.600 -0.685 0.000 1.048 318 K CA 1.801 57.632 56.287 -0.761 0.000 0.928 318 K CB -0.231 31.760 32.500 -0.849 0.000 0.713 318 K HN 0.321 nan 8.250 nan 0.000 0.442 319 R N -0.385 119.830 120.500 -0.475 0.000 2.081 319 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 319 R C 2.451 178.503 176.300 -0.413 0.000 1.131 319 R CA 2.013 57.885 56.100 -0.381 0.000 0.960 319 R CB -0.408 29.750 30.300 -0.236 0.000 0.856 319 R HN 0.423 nan 8.270 nan 0.000 0.436 320 H N 0.263 118.977 119.070 -0.592 0.000 2.352 320 H HA -0.074 4.481 4.556 -0.000 0.000 0.299 320 H C 1.730 176.752 175.328 -0.510 0.000 1.097 320 H CA 2.033 57.676 56.048 -0.676 0.000 1.311 320 H CB -0.197 28.741 29.762 -1.374 0.000 1.377 320 H HN 0.208 nan 8.280 nan 0.000 0.504 321 L N -0.104 120.704 121.223 -0.691 0.000 2.478 321 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 321 L C 1.924 178.390 176.870 -0.673 0.000 1.140 321 L CA 0.801 55.260 54.840 -0.636 0.000 0.842 321 L CB -0.172 41.654 42.059 -0.389 0.000 0.953 321 L HN 0.432 nan 8.230 nan 0.000 0.452 322 Q N -0.365 119.007 119.800 -0.713 0.000 2.356 322 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 322 Q C 1.822 177.596 176.000 -0.378 0.000 0.901 322 Q CA 0.202 55.639 55.803 -0.610 0.000 0.938 322 Q CB 0.445 28.802 28.738 -0.635 0.000 1.081 322 Q HN 0.580 nan 8.270 nan 0.000 0.517 323 E N 0.760 120.742 120.200 -0.363 0.000 2.107 323 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 323 E C 0.184 176.679 176.600 -0.176 0.000 0.982 323 E CA 0.576 56.831 56.400 -0.241 0.000 0.809 323 E CB 0.115 29.681 29.700 -0.223 0.000 0.756 323 E HN -0.007 nan 8.360 nan 0.000 0.459 324 K N 1.574 121.859 120.400 -0.192 0.000 2.174 324 K HA 0.162 4.481 4.320 -0.000 0.000 0.275 324 K C -0.054 176.492 176.600 -0.090 0.000 1.015 324 K CA -0.500 55.731 56.287 -0.094 0.000 0.933 324 K CB 1.266 33.748 32.500 -0.031 0.000 1.025 324 K HN 0.096 nan 8.250 nan 0.000 0.463 325 Q N 2.384 122.166 119.800 -0.031 0.000 2.313 325 Q HA 0.012 4.352 4.340 -0.000 0.000 0.266 325 Q C -0.165 175.839 176.000 0.006 0.000 0.989 325 Q CA 0.294 56.088 55.803 -0.015 0.000 0.890 325 Q CB 0.619 29.362 28.738 0.008 0.000 1.200 325 Q HN 0.630 nan 8.270 nan 0.000 0.396 326 N N 1.131 119.828 118.700 -0.006 0.000 2.741 326 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 326 N C -0.319 175.107 175.510 -0.141 0.000 1.115 326 N CA 0.454 53.502 53.050 -0.004 0.000 0.724 326 N CB -1.269 37.253 38.487 0.059 0.000 1.090 326 N HN 0.609 nan 8.380 nan 0.000 0.558 327 N N 1.640 120.179 118.700 -0.269 0.000 2.417 327 N HA -0.042 4.698 4.740 -0.000 0.000 0.272 327 N C 1.223 176.396 175.510 -0.561 0.000 1.304 327 N CA 0.487 53.112 53.050 -0.709 0.000 0.906 327 N CB 0.850 39.064 38.487 -0.456 0.000 1.135 327 N HN 0.287 nan 8.380 nan 0.000 0.483 328 Q N 4.641 123.937 119.800 -0.840 0.000 2.226 328 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 328 Q C 1.553 177.417 176.000 -0.226 0.000 0.975 328 Q CA 1.398 56.995 55.803 -0.343 0.000 0.866 328 Q CB -0.093 28.501 28.738 -0.239 0.000 0.915 328 Q HN 0.817 nan 8.270 nan 0.000 0.440 329 I N -0.561 119.864 120.570 -0.242 0.000 2.361 329 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 329 I C 2.083 178.219 176.117 0.032 0.000 1.133 329 I CA 1.152 62.417 61.300 -0.059 0.000 1.413 329 I CB -0.467 37.542 38.000 0.015 0.000 1.073 329 I HN 0.475 nan 8.210 nan 0.000 0.424 330 W N 2.161 123.337 121.300 -0.207 0.000 2.358 330 W HA -0.219 4.441 4.660 -0.000 0.000 0.303 330 W C 2.196 178.638 176.519 -0.128 0.000 1.208 330 W CA 1.041 58.287 57.345 -0.166 0.000 1.274 330 W CB -0.114 29.230 29.460 -0.195 0.000 1.138 330 W HN 0.199 nan 8.180 nan 0.000 0.515 331 N N 1.074 119.661 118.700 -0.189 0.000 2.120 331 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 331 N C 1.695 177.054 175.510 -0.251 0.000 1.024 331 N CA 2.081 54.966 53.050 -0.276 0.000 0.852 331 N CB -0.836 37.581 38.487 -0.117 0.000 1.003 331 N HN 0.295 nan 8.380 nan 0.000 0.424 332 I N 0.701 121.193 120.570 -0.131 0.000 2.226 332 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 332 I C 2.138 178.159 176.117 -0.160 0.000 1.100 332 I CA 0.704 61.945 61.300 -0.097 0.000 1.374 332 I CB -0.202 37.706 38.000 -0.152 0.000 1.057 332 I HN -0.102 nan 8.210 nan 0.000 0.413 333 V N 0.329 120.154 119.914 -0.149 0.000 2.358 333 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 333 V C 2.368 178.310 176.094 -0.254 0.000 1.047 333 V CA 1.781 64.013 62.300 -0.113 0.000 1.035 333 V CB -0.618 31.229 31.823 0.040 0.000 0.658 333 V HN 0.471 nan 8.190 nan 0.000 0.452 334 Q N -0.712 118.795 119.800 -0.490 0.000 2.172 334 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 334 Q C 2.052 177.809 176.000 -0.405 0.000 0.964 334 Q CA 1.499 56.975 55.803 -0.544 0.000 0.855 334 Q CB 0.071 28.334 28.738 -0.792 0.000 0.918 334 Q HN 0.718 nan 8.270 nan 0.000 0.444 335 E N -1.616 118.310 120.200 -0.457 0.000 2.364 335 E HA 0.038 4.388 4.350 -0.000 0.000 0.203 335 E C 1.290 177.530 176.600 -0.601 0.000 0.888 335 E CA 0.245 56.292 56.400 -0.588 0.000 0.989 335 E CB 0.567 29.763 29.700 -0.840 0.000 0.985 335 E HN 0.358 nan 8.360 nan 0.000 0.499 336 H N -0.387 118.592 119.070 -0.150 0.000 2.800 336 H HA 0.241 4.797 4.556 -0.000 0.000 0.257 336 H C 0.645 175.952 175.328 -0.035 0.000 0.967 336 H CA -0.026 55.958 56.048 -0.108 0.000 1.192 336 H CB 0.891 30.523 29.762 -0.217 0.000 1.441 336 H HN -0.006 nan 8.280 nan 0.000 0.461 337 L N 1.894 123.144 121.223 0.046 0.000 2.416 337 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 337 L C -0.071 176.872 176.870 0.122 0.000 1.161 337 L CA -0.205 54.699 54.840 0.106 0.000 0.845 337 L CB 0.412 42.513 42.059 0.070 0.000 1.119 337 L HN 0.175 nan 8.230 nan 0.000 0.464 338 Y N 5.284 125.637 120.300 0.087 0.000 2.636 338 Y HA 0.289 4.839 4.550 -0.000 0.000 0.341 338 Y C -0.166 175.776 175.900 0.071 0.000 1.169 338 Y CA -0.096 58.045 58.100 0.069 0.000 1.498 338 Y CB 0.085 38.601 38.460 0.093 0.000 1.362 338 Y HN 0.328 nan 8.280 nan 0.000 0.494 339 I N 5.745 126.253 120.570 -0.104 0.000 2.466 339 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 339 I C -1.487 174.511 176.117 -0.198 0.000 1.026 339 I CA -0.472 60.797 61.300 -0.052 0.000 1.078 339 I CB 1.620 39.619 38.000 -0.001 0.000 1.249 339 I HN 0.504 nan 8.210 nan 0.000 0.429 340 D N 7.811 128.116 120.400 -0.159 0.000 2.646 340 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 340 D C -0.314 175.613 176.300 -0.621 0.000 1.099 340 D CA -0.258 53.514 54.000 -0.380 0.000 0.849 340 D CB 2.832 43.485 40.800 -0.246 0.000 1.448 340 D HN 0.217 nan 8.370 nan 0.000 0.489 341 I N 1.691 121.746 120.570 -0.859 0.000 2.460 341 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 341 I C -0.141 175.382 176.117 -0.991 0.000 0.989 341 I CA -0.525 60.352 61.300 -0.705 0.000 1.173 341 I CB 0.598 38.279 38.000 -0.533 0.000 1.338 341 I HN 0.249 nan 8.210 nan 0.000 0.456 342 F N 2.268 122.200 119.950 -0.029 0.000 2.629 342 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 342 F C 0.236 176.041 175.800 0.007 0.000 1.081 342 F CA -0.801 57.194 58.000 -0.009 0.000 0.954 342 F CB 1.988 40.991 39.000 0.005 0.000 1.337 342 F HN 0.355 nan 8.300 nan 0.000 0.474 343 D N 0.000 120.528 120.400 0.214 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.074 54.000 0.124 0.000 0.868 343 D CB 0.000 40.848 40.800 0.080 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683