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_D DATA FIRST_RESID 197 DATA SEQUENCE DVSAVLSAYN QQGDPTXYEE YYSGLKHFIE CSLDCHRAEL SQLFYPLFVH DATA SEQUENCE XYLELVYNQH ENEAKSFFEK FHGDQECYYQ DDLRVLSSLT KKEHXKGNET DATA SEQUENCE XLDFRTSKFV LRISRDSYQL LKRHLQEKQN NQIWNIVQEH LYIDIFD 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 197 D HA 0.000 nan 4.640 nan 0.000 0.175 197 D C 0.000 176.314 176.300 0.023 0.000 2.045 197 D CA 0.000 54.010 54.000 0.016 0.000 0.868 197 D CB 0.000 40.808 40.800 0.014 0.000 0.688 198 V N 0.773 120.707 119.914 0.033 0.000 2.358 198 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 198 V C 2.200 178.319 176.094 0.042 0.000 1.047 198 V CA 2.089 64.418 62.300 0.048 0.000 1.035 198 V CB -0.390 31.470 31.823 0.060 0.000 0.658 198 V HN 0.575 nan 8.190 nan 0.000 0.452 199 S N 0.456 116.177 115.700 0.035 0.000 2.374 199 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 199 S C 2.225 176.829 174.600 0.007 0.000 1.037 199 S CA 1.597 59.815 58.200 0.030 0.000 1.024 199 S CB -0.539 62.678 63.200 0.029 0.000 0.861 199 S HN 0.671 nan 8.310 nan 0.000 0.456 200 A N 0.887 123.708 122.820 0.002 0.000 1.933 200 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 200 A C 2.338 179.897 177.584 -0.040 0.000 1.175 200 A CA 1.431 53.460 52.037 -0.012 0.000 0.628 200 A CB -0.771 18.227 19.000 -0.003 0.000 0.814 200 A HN 0.354 nan 8.150 nan 0.000 0.444 201 V N 0.081 119.979 119.914 -0.027 0.000 2.358 201 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 201 V C 2.480 178.478 176.094 -0.160 0.000 1.047 201 V CA 1.752 64.022 62.300 -0.050 0.000 1.035 201 V CB -0.683 31.166 31.823 0.043 0.000 0.658 201 V HN 0.564 nan 8.190 nan 0.000 0.452 202 L N 0.942 122.122 121.223 -0.071 0.000 2.275 202 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 202 L C 2.584 179.250 176.870 -0.340 0.000 1.119 202 L CA 1.536 56.303 54.840 -0.122 0.000 0.790 202 L CB -0.637 41.399 42.059 -0.038 0.000 0.919 202 L HN 0.562 nan 8.230 nan 0.000 0.443 203 S N -0.120 115.445 115.700 -0.224 0.000 2.474 203 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 203 S C 1.972 176.440 174.600 -0.219 0.000 0.997 203 S CA 0.645 58.750 58.200 -0.159 0.000 0.949 203 S CB -0.208 62.956 63.200 -0.060 0.000 0.766 203 S HN 0.341 nan 8.310 nan 0.000 0.517 204 A N 0.251 122.789 122.820 -0.469 0.000 2.209 204 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 204 A C 1.125 178.270 177.584 -0.731 0.000 1.158 204 A CA 0.395 52.116 52.037 -0.527 0.000 0.742 204 A CB -0.682 17.908 19.000 -0.684 0.000 0.790 204 A HN 0.740 nan 8.150 nan 0.000 0.472 205 Y N -0.376 119.727 120.300 -0.327 0.000 2.584 205 Y HA 0.091 4.641 4.550 -0.000 0.000 0.254 205 Y C 1.619 177.468 175.900 -0.086 0.000 1.177 205 Y CA -0.121 57.784 58.100 -0.325 0.000 1.216 205 Y CB 0.032 38.161 38.460 -0.550 0.000 1.172 205 Y HN 0.505 nan 8.280 nan 0.000 0.529 206 N N 0.146 118.892 118.700 0.077 0.000 2.409 206 N HA -0.112 4.628 4.740 -0.000 0.000 0.174 206 N C 0.619 176.227 175.510 0.164 0.000 1.037 206 N CA 0.325 53.487 53.050 0.188 0.000 0.898 206 N CB -0.415 38.171 38.487 0.165 0.000 1.010 206 N HN 0.368 nan 8.380 nan 0.000 0.445 207 Q N 1.610 121.502 119.800 0.153 0.000 3.006 207 Q HA 0.078 4.418 4.340 -0.000 0.000 0.260 207 Q C -0.391 175.718 176.000 0.182 0.000 1.356 207 Q CA -0.533 55.360 55.803 0.151 0.000 1.070 207 Q CB -0.127 28.695 28.738 0.139 0.000 1.507 207 Q HN 0.575 nan 8.270 nan 0.000 0.568 208 Q N 0.492 120.410 119.800 0.197 0.000 2.397 208 Q HA 0.603 4.943 4.340 -0.000 0.000 0.193 208 Q C -0.357 175.790 176.000 0.246 0.000 1.083 208 Q CA -0.220 55.737 55.803 0.257 0.000 1.108 208 Q CB 0.526 29.410 28.738 0.244 0.000 1.172 208 Q HN 0.388 nan 8.270 nan 0.000 0.617 209 G N -0.417 108.602 108.800 0.366 0.000 3.217 209 G HA2 0.200 4.160 3.960 -0.000 0.000 0.213 209 G HA3 0.200 4.160 3.960 -0.000 0.000 0.213 209 G C -1.381 173.728 174.900 0.347 0.000 1.294 209 G CA -0.521 44.773 45.100 0.324 0.000 0.987 209 G HN 0.697 nan 8.290 nan 0.000 0.584 210 D N 0.896 121.511 120.400 0.359 0.000 2.359 210 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 210 D C -0.883 175.565 176.300 0.245 0.000 1.264 210 D CA -2.052 52.084 54.000 0.227 0.000 0.911 210 D CB 1.464 42.381 40.800 0.195 0.000 1.056 210 D HN -0.041 nan 8.370 nan 0.000 0.499 211 P HA -0.126 nan 4.420 nan 0.000 0.219 211 P C 0.634 177.837 177.300 -0.162 0.000 1.146 211 P CA 0.819 63.641 63.100 -0.463 0.000 0.808 211 P CB -0.282 30.893 31.700 -0.875 0.000 0.779 215 E N 1.006 121.574 120.200 0.613 0.000 2.110 215 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 215 E C 1.153 178.041 176.600 0.481 0.000 0.988 215 E CA 1.701 58.521 56.400 0.700 0.000 0.804 215 E CB 0.071 30.040 29.700 0.448 0.000 0.745 215 E HN 0.427 nan 8.360 nan 0.000 0.458 216 E N 0.150 120.458 120.200 0.180 0.000 2.072 216 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 216 E C 1.700 178.383 176.600 0.140 0.000 0.985 216 E CA 1.078 57.523 56.400 0.074 0.000 0.801 216 E CB -0.286 29.344 29.700 -0.117 0.000 0.750 216 E HN 0.432 nan 8.360 nan 0.000 0.452 217 Y N -1.381 119.051 120.300 0.220 0.000 2.181 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 217 Y C 2.209 178.226 175.900 0.196 0.000 1.146 217 Y CA 1.091 59.283 58.100 0.153 0.000 1.164 217 Y CB -0.278 38.223 38.460 0.069 0.000 0.982 217 Y HN 0.112 nan 8.280 nan 0.000 0.515 218 Y N 0.342 120.803 120.300 0.270 0.000 2.220 218 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 218 Y C 2.650 178.539 175.900 -0.017 0.000 1.129 218 Y CA 1.512 59.633 58.100 0.035 0.000 1.161 218 Y CB -0.375 37.908 38.460 -0.295 0.000 0.997 218 Y HN -0.032 nan 8.280 nan 0.000 0.522 219 S N -0.275 115.600 115.700 0.292 0.000 2.370 219 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 219 S C 2.174 176.919 174.600 0.241 0.000 1.033 219 S CA 1.253 59.648 58.200 0.325 0.000 1.011 219 S CB -1.009 62.424 63.200 0.388 0.000 0.852 219 S HN 0.721 nan 8.310 nan 0.000 0.457 220 G N 1.319 110.272 108.800 0.255 0.000 2.402 220 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 220 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 220 G C 1.390 176.489 174.900 0.331 0.000 1.162 220 G CA 0.808 46.093 45.100 0.310 0.000 0.777 220 G HN 0.434 nan 8.290 nan 0.000 0.539 221 L N 0.736 122.133 121.223 0.290 0.000 2.017 221 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 221 L C 2.642 179.577 176.870 0.109 0.000 1.073 221 L CA 2.464 57.410 54.840 0.176 0.000 0.745 221 L CB -0.546 41.543 42.059 0.050 0.000 0.894 221 L HN 0.224 nan 8.230 nan 0.000 0.432 222 K N -1.468 118.996 120.400 0.107 0.000 2.044 222 K HA -0.327 3.993 4.320 -0.000 0.000 0.210 222 K C 2.312 179.008 176.600 0.159 0.000 1.049 222 K CA 2.015 58.422 56.287 0.198 0.000 0.927 222 K CB -0.330 32.217 32.500 0.080 0.000 0.713 222 K HN 0.623 nan 8.250 nan 0.000 0.443 223 H N -0.784 118.334 119.070 0.080 0.000 2.357 223 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 223 H C 1.807 177.144 175.328 0.015 0.000 1.082 223 H CA 2.112 58.194 56.048 0.057 0.000 1.342 223 H CB -0.310 29.503 29.762 0.085 0.000 1.389 223 H HN 0.306 nan 8.280 nan 0.000 0.511 224 F N 0.596 120.443 119.950 -0.170 0.000 2.134 224 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 224 F C 1.971 177.615 175.800 -0.259 0.000 1.097 224 F CA 1.632 59.425 58.000 -0.345 0.000 1.264 224 F CB -0.527 37.963 39.000 -0.850 0.000 1.001 224 F HN 0.227 nan 8.300 nan 0.000 0.479 225 I N 0.296 120.570 120.570 -0.493 0.000 2.286 225 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 225 I C 2.247 178.192 176.117 -0.286 0.000 1.104 225 I CA 1.437 62.440 61.300 -0.495 0.000 1.397 225 I CB -0.575 37.291 38.000 -0.223 0.000 1.072 225 I HN 0.162 nan 8.210 nan 0.000 0.417 226 E N -0.038 120.067 120.200 -0.158 0.000 2.204 226 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 226 E C 1.881 178.367 176.600 -0.190 0.000 0.990 226 E CA 1.092 57.419 56.400 -0.122 0.000 0.821 226 E CB -0.047 29.608 29.700 -0.075 0.000 0.750 226 E HN 0.515 nan 8.360 nan 0.000 0.477 227 C N 0.963 120.083 119.300 -0.300 0.000 2.697 227 C HA 0.213 4.673 4.460 -0.000 0.000 0.267 227 C C 0.947 175.807 174.990 -0.217 0.000 1.278 227 C CA -0.446 58.415 59.018 -0.261 0.000 1.708 227 C CB -0.774 26.754 27.740 -0.354 0.000 1.860 227 C HN 0.136 nan 8.230 nan 0.000 0.589 228 S N 0.815 116.350 115.700 -0.276 0.000 2.614 228 S HA 0.445 4.915 4.470 -0.000 0.000 0.265 228 S C 0.124 174.666 174.600 -0.097 0.000 1.303 228 S CA -0.375 57.692 58.200 -0.222 0.000 1.000 228 S CB 0.470 63.456 63.200 -0.356 0.000 0.935 228 S HN 0.349 nan 8.310 nan 0.000 0.551 229 L N 1.879 123.096 121.223 -0.011 0.000 2.499 229 L HA 0.007 4.347 4.340 -0.000 0.000 0.281 229 L C 1.241 178.066 176.870 -0.074 0.000 1.234 229 L CA -0.384 54.437 54.840 -0.031 0.000 0.839 229 L CB 0.136 42.179 42.059 -0.026 0.000 1.104 229 L HN 0.619 nan 8.230 nan 0.000 0.500 230 D N 0.798 121.147 120.400 -0.085 0.000 2.116 230 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 230 D C 2.034 178.276 176.300 -0.096 0.000 0.998 230 D CA 1.921 55.876 54.000 -0.076 0.000 0.836 230 D CB -0.333 40.428 40.800 -0.065 0.000 0.951 230 D HN 0.862 nan 8.370 nan 0.000 0.449 231 C N 0.349 119.546 119.300 -0.171 0.000 2.425 231 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 231 C C 2.483 177.374 174.990 -0.165 0.000 1.280 231 C CA 0.473 59.371 59.018 -0.199 0.000 1.744 231 C CB -1.359 26.205 27.740 -0.294 0.000 1.989 231 C HN 0.301 nan 8.230 nan 0.000 0.491 232 H N 0.858 119.900 119.070 -0.046 0.000 2.403 232 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 232 H C 2.459 177.730 175.328 -0.096 0.000 1.059 232 H CA 1.876 57.888 56.048 -0.060 0.000 1.363 232 H CB -0.501 29.209 29.762 -0.087 0.000 1.410 232 H HN 0.579 nan 8.280 nan 0.000 0.528 233 R N 0.968 121.465 120.500 -0.005 0.000 2.096 233 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 233 R C 2.363 178.655 176.300 -0.013 0.000 1.127 233 R CA 1.165 57.232 56.100 -0.055 0.000 0.968 233 R CB -0.107 30.156 30.300 -0.062 0.000 0.861 233 R HN 0.230 nan 8.270 nan 0.000 0.440 234 A N 1.009 123.828 122.820 -0.002 0.000 1.908 234 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 234 A C 1.925 179.529 177.584 0.034 0.000 1.181 234 A CA 1.716 53.764 52.037 0.019 0.000 0.627 234 A CB -0.445 18.558 19.000 0.004 0.000 0.818 234 A HN 0.522 nan 8.150 nan 0.000 0.445 235 E N -0.373 119.848 120.200 0.035 0.000 2.046 235 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 235 E C 1.905 178.529 176.600 0.040 0.000 0.982 235 E CA 1.081 57.516 56.400 0.057 0.000 0.800 235 E CB -0.242 29.511 29.700 0.089 0.000 0.756 235 E HN 0.610 nan 8.360 nan 0.000 0.449 236 L N 0.745 121.966 121.223 -0.003 0.000 2.291 236 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 236 L C 2.315 179.047 176.870 -0.230 0.000 1.120 236 L CA 0.296 55.089 54.840 -0.077 0.000 0.799 236 L CB -0.073 41.926 42.059 -0.101 0.000 0.925 236 L HN 0.021 nan 8.230 nan 0.000 0.446 237 S N -0.270 115.334 115.700 -0.159 0.000 2.442 237 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 237 S C 1.851 176.450 174.600 -0.002 0.000 1.007 237 S CA 0.992 59.117 58.200 -0.125 0.000 0.965 237 S CB -0.171 63.132 63.200 0.173 0.000 0.773 237 S HN 0.506 nan 8.310 nan 0.000 0.504 238 Q N 0.466 120.288 119.800 0.036 0.000 2.297 238 Q HA -0.035 4.305 4.340 -0.000 0.000 0.208 238 Q C 1.753 177.800 176.000 0.078 0.000 0.981 238 Q CA 0.869 56.742 55.803 0.117 0.000 0.876 238 Q CB -0.376 28.441 28.738 0.131 0.000 0.921 238 Q HN 0.515 nan 8.270 nan 0.000 0.446 239 L N -0.880 120.305 121.223 -0.063 0.000 2.313 239 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 239 L C 1.794 178.661 176.870 -0.004 0.000 1.119 239 L CA 0.525 55.322 54.840 -0.072 0.000 0.809 239 L CB -0.226 41.736 42.059 -0.162 0.000 0.933 239 L HN 0.205 nan 8.230 nan 0.000 0.449 240 F N -1.120 118.894 119.950 0.106 0.000 2.069 240 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 240 F C 2.566 178.528 175.800 0.269 0.000 1.113 240 F CA 1.654 59.754 58.000 0.168 0.000 1.214 240 F CB -0.398 38.686 39.000 0.139 0.000 0.978 240 F HN 0.016 nan 8.300 nan 0.000 0.474 241 Y N 1.100 121.517 120.300 0.196 0.000 2.153 241 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 241 Y C -0.870 174.953 175.900 -0.128 0.000 1.127 241 Y CA 0.789 58.870 58.100 -0.032 0.000 1.131 241 Y CB -1.782 36.440 38.460 -0.398 0.000 0.995 241 Y HN -0.114 nan 8.280 nan 0.000 0.505 242 P HA -0.199 nan 4.420 nan 0.000 0.215 242 P C 1.783 179.026 177.300 -0.095 0.000 1.157 242 P CA 1.479 64.216 63.100 -0.605 0.000 0.874 242 P CB -0.034 31.399 31.700 -0.445 0.000 0.790 243 L N -1.851 119.425 121.223 0.088 0.000 2.017 243 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 243 L C 2.358 179.446 176.870 0.364 0.000 1.073 243 L CA 1.649 56.637 54.840 0.246 0.000 0.745 243 L CB -1.834 40.413 42.059 0.313 0.000 0.894 243 L HN -0.071 nan 8.230 nan 0.000 0.432 244 F N -0.553 119.561 119.950 0.273 0.000 2.095 244 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 244 F C 2.309 178.216 175.800 0.178 0.000 1.104 244 F CA 1.733 59.842 58.000 0.181 0.000 1.232 244 F CB -0.419 38.586 39.000 0.008 0.000 0.987 244 F HN -0.116 nan 8.300 nan 0.000 0.475 245 V N 0.112 120.053 119.914 0.044 0.000 2.255 245 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 245 V C 1.548 177.659 176.094 0.028 0.000 1.051 245 V CA 2.022 64.295 62.300 -0.046 0.000 1.018 245 V CB -1.100 30.657 31.823 -0.110 0.000 0.641 245 V HN 0.466 nan 8.190 nan 0.000 0.445 249 L N 1.305 122.269 121.223 -0.431 0.000 2.141 249 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 249 L C 2.164 178.648 176.870 -0.643 0.000 1.094 249 L CA 2.091 56.518 54.840 -0.688 0.000 0.763 249 L CB -0.298 41.168 42.059 -0.988 0.000 0.908 249 L HN 0.394 nan 8.230 nan 0.000 0.437 250 E N 0.394 120.351 120.200 -0.406 0.000 2.077 250 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 250 E C 2.343 178.866 176.600 -0.128 0.000 0.989 250 E CA 0.967 57.303 56.400 -0.107 0.000 0.800 250 E CB 0.035 29.834 29.700 0.165 0.000 0.746 250 E HN 0.435 nan 8.360 nan 0.000 0.452 251 L N -0.131 120.916 121.223 -0.293 0.000 2.056 251 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 251 L C 2.448 179.152 176.870 -0.276 0.000 1.078 251 L CA 0.607 55.275 54.840 -0.286 0.000 0.749 251 L CB -0.344 41.467 42.059 -0.414 0.000 0.901 251 L HN 0.081 nan 8.230 nan 0.000 0.433 252 V N -0.877 118.771 119.914 -0.442 0.000 2.261 252 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 252 V C 2.259 178.190 176.094 -0.271 0.000 1.047 252 V CA 2.009 64.068 62.300 -0.402 0.000 1.015 252 V CB -0.671 30.836 31.823 -0.526 0.000 0.642 252 V HN 0.375 nan 8.190 nan 0.000 0.446 253 Y N 1.531 121.622 120.300 -0.348 0.000 2.207 253 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 253 Y C 2.128 177.891 175.900 -0.228 0.000 1.156 253 Y CA 1.762 59.713 58.100 -0.248 0.000 1.182 253 Y CB -0.211 38.133 38.460 -0.193 0.000 0.979 253 Y HN 0.331 nan 8.280 nan 0.000 0.521 254 N N 0.967 119.543 118.700 -0.207 0.000 2.322 254 N HA -0.025 4.715 4.740 -0.000 0.000 0.216 254 N C -0.413 174.648 175.510 -0.749 0.000 1.144 254 N CA 0.696 53.509 53.050 -0.395 0.000 0.830 254 N CB 0.080 38.442 38.487 -0.209 0.000 1.034 254 N HN 0.521 nan 8.380 nan 0.000 0.484 255 Q N -0.244 119.239 119.800 -0.527 0.000 2.494 255 Q HA -0.164 4.176 4.340 -0.000 0.000 0.266 255 Q C -0.798 174.948 176.000 -0.423 0.000 1.053 255 Q CA 0.675 56.218 55.803 -0.434 0.000 1.029 255 Q CB -1.901 26.617 28.738 -0.367 0.000 1.423 255 Q HN 0.591 nan 8.270 nan 0.000 0.516 256 H N 0.780 119.742 119.070 -0.181 0.000 2.553 256 H HA 0.071 4.627 4.556 -0.000 0.000 0.222 256 H C 1.367 176.600 175.328 -0.158 0.000 1.779 256 H CA 0.572 56.520 56.048 -0.166 0.000 1.241 256 H CB -0.044 29.594 29.762 -0.207 0.000 1.647 256 H HN 0.557 nan 8.280 nan 0.000 0.523 257 E N -0.107 120.053 120.200 -0.067 0.000 2.347 257 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 257 E C 0.474 177.066 176.600 -0.014 0.000 1.008 257 E CA 0.695 57.053 56.400 -0.071 0.000 0.852 257 E CB 0.129 29.776 29.700 -0.089 0.000 0.783 257 E HN 0.271 nan 8.360 nan 0.000 0.505 258 N N 1.246 119.948 118.700 0.003 0.000 2.216 258 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 258 N C 1.299 176.834 175.510 0.043 0.000 1.017 258 N CA 1.402 54.465 53.050 0.021 0.000 0.861 258 N CB 0.039 38.535 38.487 0.015 0.000 0.986 258 N HN 0.224 nan 8.380 nan 0.000 0.428 259 E N 0.381 120.599 120.200 0.030 0.000 2.158 259 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 259 E C 1.887 178.549 176.600 0.104 0.000 0.982 259 E CA 0.831 57.255 56.400 0.039 0.000 0.823 259 E CB -0.162 29.502 29.700 -0.059 0.000 0.766 259 E HN 0.359 nan 8.360 nan 0.000 0.468 260 A N 1.412 124.261 122.820 0.047 0.000 1.877 260 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 260 A C 2.081 179.897 177.584 0.387 0.000 1.186 260 A CA 1.566 53.658 52.037 0.091 0.000 0.620 260 A CB -0.368 18.502 19.000 -0.218 0.000 0.822 260 A HN 0.071 nan 8.150 nan 0.000 0.443 261 K N -0.337 120.211 120.400 0.246 0.000 2.057 261 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 261 K C 2.387 179.152 176.600 0.275 0.000 1.049 261 K CA 1.583 58.016 56.287 0.244 0.000 0.931 261 K CB -0.225 32.344 32.500 0.115 0.000 0.714 261 K HN 0.447 nan 8.250 nan 0.000 0.440 262 S N 0.001 115.830 115.700 0.215 0.000 2.382 262 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 262 S C 1.779 176.504 174.600 0.208 0.000 1.027 262 S CA 0.991 59.292 58.200 0.170 0.000 0.991 262 S CB -0.402 62.870 63.200 0.120 0.000 0.823 262 S HN 0.426 nan 8.310 nan 0.000 0.469 263 F N 1.001 121.058 119.950 0.177 0.000 2.113 263 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 263 F C 1.804 177.800 175.800 0.328 0.000 1.103 263 F CA 1.706 59.847 58.000 0.235 0.000 1.248 263 F CB -0.624 38.539 39.000 0.272 0.000 0.999 263 F HN 0.364 nan 8.300 nan 0.000 0.475 264 F N 1.243 121.436 119.950 0.405 0.000 2.134 264 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 264 F C 2.332 178.300 175.800 0.280 0.000 1.097 264 F CA 2.033 60.232 58.000 0.332 0.000 1.264 264 F CB -0.485 38.559 39.000 0.073 0.000 1.001 264 F HN -0.006 nan 8.300 nan 0.000 0.479 265 E N 0.047 120.510 120.200 0.438 0.000 2.110 265 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 265 E C 2.089 178.733 176.600 0.072 0.000 0.988 265 E CA 1.358 57.951 56.400 0.322 0.000 0.804 265 E CB -0.157 29.660 29.700 0.195 0.000 0.745 265 E HN 0.399 nan 8.360 nan 0.000 0.458 266 K N -0.247 120.049 120.400 -0.173 0.000 2.116 266 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 266 K C 1.194 177.409 176.600 -0.641 0.000 1.052 266 K CA 0.945 56.916 56.287 -0.526 0.000 0.952 266 K CB 0.181 32.136 32.500 -0.907 0.000 0.729 266 K HN 0.068 nan 8.250 nan 0.000 0.446 267 F N -0.567 119.222 119.950 -0.270 0.000 2.724 267 F HA 0.091 4.618 4.527 -0.000 0.000 0.306 267 F C 2.035 177.438 175.800 -0.661 0.000 1.100 267 F CA -0.399 57.360 58.000 -0.402 0.000 1.255 267 F CB 0.275 38.953 39.000 -0.537 0.000 1.072 267 F HN 0.132 nan 8.300 nan 0.000 0.589 268 H N -0.496 118.183 119.070 -0.651 0.000 2.423 268 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 268 H C 2.142 177.149 175.328 -0.534 0.000 1.075 268 H CA 1.502 56.957 56.048 -0.988 0.000 1.342 268 H CB -0.797 28.180 29.762 -1.307 0.000 1.395 268 H HN 0.268 nan 8.280 nan 0.000 0.530 269 G N 1.211 109.327 108.800 -1.140 0.000 2.440 269 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 269 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 269 G C 1.084 175.749 174.900 -0.391 0.000 1.154 269 G CA 0.892 45.552 45.100 -0.733 0.000 0.767 269 G HN 0.393 nan 8.290 nan 0.000 0.552 270 D N 0.329 120.525 120.400 -0.340 0.000 2.340 270 D HA 0.084 4.723 4.640 -0.000 0.000 0.220 270 D C 0.989 177.139 176.300 -0.251 0.000 1.039 270 D CA 0.167 54.015 54.000 -0.253 0.000 0.866 270 D CB 0.175 40.846 40.800 -0.215 0.000 0.913 270 D HN 0.213 nan 8.370 nan 0.000 0.523 271 Q N 1.055 120.697 119.800 -0.263 0.000 2.417 271 Q HA 0.063 4.403 4.340 -0.000 0.000 0.241 271 Q C 0.701 176.598 176.000 -0.173 0.000 1.008 271 Q CA -0.030 55.677 55.803 -0.159 0.000 0.901 271 Q CB 0.738 29.397 28.738 -0.133 0.000 1.259 271 Q HN 0.158 nan 8.270 nan 0.000 0.489 272 E N 0.666 120.753 120.200 -0.188 0.000 2.534 272 E HA -0.094 4.256 4.350 -0.000 0.000 0.264 272 E C 1.324 177.602 176.600 -0.537 0.000 0.981 272 E CA 0.193 56.280 56.400 -0.523 0.000 0.948 272 E CB 0.401 29.362 29.700 -1.232 0.000 0.934 272 E HN 0.858 nan 8.360 nan 0.000 0.459 273 C N 1.998 121.047 119.300 -0.419 0.000 2.411 273 C HA -0.167 4.293 4.460 -0.000 0.000 0.279 273 C C 2.294 177.169 174.990 -0.191 0.000 1.288 273 C CA 0.769 59.658 59.018 -0.214 0.000 1.764 273 C CB -1.622 26.063 27.740 -0.092 0.000 1.974 273 C HN 0.839 nan 8.230 nan 0.000 0.498 274 Y N -1.312 118.853 120.300 -0.225 0.000 2.578 274 Y HA 0.240 4.790 4.550 -0.000 0.000 0.297 274 Y C 1.823 177.563 175.900 -0.267 0.000 1.176 274 Y CA 0.115 58.063 58.100 -0.253 0.000 1.315 274 Y CB -1.388 36.885 38.460 -0.311 0.000 1.031 274 Y HN 0.369 nan 8.280 nan 0.000 0.524 275 Y N 0.154 120.296 120.300 -0.263 0.000 2.462 275 Y HA 0.041 4.591 4.550 -0.000 0.000 0.261 275 Y C 1.853 177.725 175.900 -0.047 0.000 1.146 275 Y CA -0.421 57.533 58.100 -0.243 0.000 1.283 275 Y CB 0.265 38.292 38.460 -0.721 0.000 1.090 275 Y HN 0.098 nan 8.280 nan 0.000 0.526 276 Q N 0.920 120.769 119.800 0.081 0.000 2.167 276 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 276 Q C 1.607 177.705 176.000 0.163 0.000 0.970 276 Q CA 1.613 57.483 55.803 0.112 0.000 0.855 276 Q CB -0.353 28.420 28.738 0.059 0.000 0.911 276 Q HN 0.724 nan 8.270 nan 0.000 0.438 277 D N 0.245 120.738 120.400 0.154 0.000 2.144 277 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 277 D C 0.684 177.123 176.300 0.231 0.000 0.978 277 D CA 1.262 55.359 54.000 0.163 0.000 0.833 277 D CB -0.325 40.553 40.800 0.131 0.000 0.961 277 D HN 0.196 nan 8.370 nan 0.000 0.470 278 D N 0.798 121.381 120.400 0.304 0.000 2.144 278 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 278 D C 2.299 178.916 176.300 0.529 0.000 0.978 278 D CA 0.607 54.874 54.000 0.445 0.000 0.833 278 D CB -0.189 40.944 40.800 0.555 0.000 0.961 278 D HN 0.199 nan 8.370 nan 0.000 0.470 279 L N 0.280 121.770 121.223 0.446 0.000 2.141 279 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 279 L C 2.342 179.429 176.870 0.361 0.000 1.094 279 L CA 0.944 56.042 54.840 0.431 0.000 0.763 279 L CB -0.221 42.037 42.059 0.332 0.000 0.908 279 L HN -0.011 nan 8.230 nan 0.000 0.437 280 R N -0.746 119.914 120.500 0.266 0.000 2.148 280 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 280 R C 2.193 178.564 176.300 0.119 0.000 1.103 280 R CA 0.838 57.032 56.100 0.157 0.000 0.983 280 R CB -0.215 30.161 30.300 0.126 0.000 0.874 280 R HN 0.209 nan 8.270 nan 0.000 0.451 281 V N 1.111 121.147 119.914 0.203 0.000 2.323 281 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 281 V C 2.134 178.332 176.094 0.174 0.000 1.041 281 V CA 1.249 63.679 62.300 0.218 0.000 1.025 281 V CB -0.364 31.663 31.823 0.339 0.000 0.656 281 V HN 0.217 nan 8.190 nan 0.000 0.451 282 L N 1.292 122.606 121.223 0.152 0.000 2.127 282 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 282 L C 2.569 179.358 176.870 -0.136 0.000 1.089 282 L CA 2.425 57.151 54.840 -0.190 0.000 0.757 282 L CB -0.578 41.271 42.059 -0.349 0.000 0.899 282 L HN 0.506 nan 8.230 nan 0.000 0.434 283 S N -1.970 113.603 115.700 -0.213 0.000 2.555 283 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 283 S C 1.982 176.453 174.600 -0.214 0.000 0.978 283 S CA 0.698 58.603 58.200 -0.491 0.000 0.934 283 S CB -0.850 61.849 63.200 -0.836 0.000 0.766 283 S HN 0.658 nan 8.310 nan 0.000 0.533 284 S N 1.311 116.953 115.700 -0.096 0.000 2.461 284 S HA 0.197 4.667 4.470 -0.000 0.000 0.228 284 S C 0.644 175.216 174.600 -0.047 0.000 1.005 284 S CA -0.229 57.926 58.200 -0.075 0.000 0.942 284 S CB -0.772 62.395 63.200 -0.055 0.000 0.776 284 S HN 0.554 nan 8.310 nan 0.000 0.514 285 L N 2.434 123.676 121.223 0.032 0.000 2.363 285 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 285 L C 0.720 177.684 176.870 0.157 0.000 1.106 285 L CA -0.282 54.634 54.840 0.127 0.000 0.859 285 L CB 0.577 42.685 42.059 0.083 0.000 1.223 285 L HN 0.195 nan 8.230 nan 0.000 0.446 286 T N 0.673 115.391 114.554 0.274 0.000 2.969 286 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 286 T C 0.545 175.196 174.700 -0.081 0.000 1.021 286 T CA 0.314 62.470 62.100 0.093 0.000 1.003 286 T CB 0.423 69.361 68.868 0.118 0.000 1.040 286 T HN 0.366 nan 8.240 nan 0.000 0.492 287 K N 0.816 121.085 120.400 -0.218 0.000 2.395 287 K HA 0.438 4.758 4.320 -0.000 0.000 0.247 287 K C 0.593 177.000 176.600 -0.321 0.000 0.973 287 K CA -0.712 55.336 56.287 -0.398 0.000 0.828 287 K CB 2.274 34.394 32.500 -0.633 0.000 1.272 287 K HN -0.195 nan 8.250 nan 0.000 0.439 288 K N 1.968 122.193 120.400 -0.292 0.000 2.113 288 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 288 K C 1.448 177.947 176.600 -0.169 0.000 1.047 288 K CA 2.292 58.426 56.287 -0.255 0.000 0.928 288 K CB 0.154 32.413 32.500 -0.403 0.000 0.716 288 K HN 0.687 nan 8.250 nan 0.000 0.446 289 E N -0.628 119.442 120.200 -0.217 0.000 2.265 289 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 289 E C 0.197 176.798 176.600 0.000 0.000 0.996 289 E CA 0.685 57.011 56.400 -0.123 0.000 0.832 289 E CB -0.355 29.257 29.700 -0.146 0.000 0.756 289 E HN 0.511 nan 8.360 nan 0.000 0.491 293 G N 2.664 111.513 108.800 0.082 0.000 2.323 293 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 293 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 293 G C -0.278 174.662 174.900 0.066 0.000 1.040 293 G CA 0.558 45.696 45.100 0.065 0.000 0.942 293 G HN 0.444 nan 8.290 nan 0.000 0.506 294 N N -0.057 118.691 118.700 0.080 0.000 2.442 294 N HA 0.352 5.092 4.740 -0.000 0.000 0.274 294 N C 1.049 176.609 175.510 0.084 0.000 1.002 294 N CA -0.688 52.412 53.050 0.083 0.000 0.910 294 N CB 1.120 39.668 38.487 0.102 0.000 1.244 294 N HN 0.328 nan 8.380 nan 0.000 0.492 295 E N 0.695 120.935 120.200 0.066 0.000 2.347 295 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 295 E C 0.187 176.824 176.600 0.061 0.000 1.008 295 E CA 0.645 57.077 56.400 0.055 0.000 0.852 295 E CB 0.208 29.930 29.700 0.036 0.000 0.783 295 E HN 0.614 nan 8.360 nan 0.000 0.505 299 D N 0.751 121.081 120.400 -0.116 0.000 2.224 299 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 299 D C 1.489 177.587 176.300 -0.337 0.000 0.965 299 D CA 1.513 55.337 54.000 -0.294 0.000 0.852 299 D CB 0.124 40.645 40.800 -0.465 0.000 0.947 299 D HN 0.306 nan 8.370 nan 0.000 0.494 300 F N 0.646 120.661 119.950 0.107 0.000 2.664 300 F HA 0.146 4.673 4.527 -0.000 0.000 0.303 300 F C 0.917 176.847 175.800 0.216 0.000 1.092 300 F CA -0.661 57.452 58.000 0.188 0.000 1.305 300 F CB 0.170 39.284 39.000 0.189 0.000 1.054 300 F HN -0.257 nan 8.300 nan 0.000 0.565 301 R N -0.080 120.560 120.500 0.232 0.000 2.522 301 R HA 0.084 4.424 4.340 -0.000 0.000 0.284 301 R C 0.633 177.080 176.300 0.245 0.000 1.032 301 R CA 0.416 56.640 56.100 0.206 0.000 1.049 301 R CB 0.325 30.677 30.300 0.087 0.000 0.956 301 R HN 0.021 nan 8.270 nan 0.000 0.422 302 T N 1.789 116.540 114.554 0.329 0.000 2.788 302 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 302 T C 1.732 176.661 174.700 0.383 0.000 1.044 302 T CA 1.897 64.274 62.100 0.463 0.000 1.139 302 T CB -0.208 68.944 68.868 0.473 0.000 0.867 302 T HN 0.820 nan 8.240 nan 0.000 0.454 303 S N 1.208 117.042 115.700 0.223 0.000 2.515 303 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 303 S C 1.783 176.399 174.600 0.027 0.000 0.987 303 S CA 0.588 58.888 58.200 0.167 0.000 0.936 303 S CB -0.269 63.004 63.200 0.121 0.000 0.766 303 S HN 0.493 nan 8.310 nan 0.000 0.528 304 K N 0.696 121.066 120.400 -0.050 0.000 2.103 304 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 304 K C -0.473 175.976 176.600 -0.252 0.000 1.052 304 K CA 0.435 56.578 56.287 -0.240 0.000 0.945 304 K CB -0.154 32.112 32.500 -0.389 0.000 0.722 304 K HN 0.402 nan 8.250 nan 0.000 0.443 305 F N 1.838 121.826 119.950 0.062 0.000 2.502 305 F HA 0.077 4.604 4.527 -0.000 0.000 0.371 305 F C -0.042 175.818 175.800 0.101 0.000 1.083 305 F CA -0.705 57.362 58.000 0.111 0.000 1.174 305 F CB 0.786 39.892 39.000 0.177 0.000 1.096 305 F HN -0.302 nan 8.300 nan 0.000 0.545 306 V N 6.198 126.246 119.914 0.224 0.000 2.432 306 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 306 V C 0.104 176.393 176.094 0.325 0.000 1.046 306 V CA -0.477 61.968 62.300 0.241 0.000 0.945 306 V CB 0.800 32.702 31.823 0.132 0.000 0.992 306 V HN 0.522 nan 8.190 nan 0.000 0.471 307 L N 6.639 128.084 121.223 0.371 0.000 2.385 307 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 307 L C -0.240 176.785 176.870 0.259 0.000 0.990 307 L CA -0.698 54.309 54.840 0.279 0.000 0.821 307 L CB 2.121 44.326 42.059 0.244 0.000 1.279 307 L HN 0.542 nan 8.230 nan 0.000 0.412 308 R N 5.010 125.653 120.500 0.239 0.000 2.502 308 R HA 0.732 5.072 4.340 -0.000 0.000 0.300 308 R C -1.051 175.389 176.300 0.234 0.000 0.984 308 R CA -0.610 55.665 56.100 0.292 0.000 0.882 308 R CB 2.512 33.007 30.300 0.325 0.000 1.180 308 R HN 0.661 nan 8.270 nan 0.000 0.444 309 I N -1.556 119.175 120.570 0.267 0.000 2.969 309 I HA 0.554 4.724 4.170 -0.000 0.000 0.307 309 I C 0.185 176.463 176.117 0.267 0.000 1.149 309 I CA -0.979 60.454 61.300 0.223 0.000 1.008 309 I CB 2.402 40.524 38.000 0.202 0.000 1.232 309 I HN 0.558 nan 8.210 nan 0.000 0.435 310 S N 2.592 118.427 115.700 0.225 0.000 2.624 310 S HA 0.293 4.763 4.470 -0.000 0.000 0.263 310 S C 0.955 175.684 174.600 0.214 0.000 1.287 310 S CA -0.212 58.123 58.200 0.225 0.000 0.990 310 S CB 1.502 64.811 63.200 0.182 0.000 0.950 310 S HN 0.913 nan 8.310 nan 0.000 0.561 311 R N 0.952 121.561 120.500 0.180 0.000 2.081 311 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 311 R C 1.228 177.639 176.300 0.185 0.000 1.131 311 R CA 2.363 58.563 56.100 0.167 0.000 0.960 311 R CB -1.324 29.045 30.300 0.115 0.000 0.856 311 R HN 0.859 nan 8.270 nan 0.000 0.436 312 D N -0.820 119.674 120.400 0.157 0.000 2.117 312 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 312 D C 1.755 178.068 176.300 0.022 0.000 0.982 312 D CA 1.665 55.728 54.000 0.105 0.000 0.828 312 D CB -0.113 40.787 40.800 0.167 0.000 0.967 312 D HN 0.126 nan 8.370 nan 0.000 0.464 313 S N -0.350 115.413 115.700 0.105 0.000 2.368 313 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 313 S C 1.737 176.408 174.600 0.120 0.000 1.030 313 S CA 0.610 58.851 58.200 0.069 0.000 0.999 313 S CB -0.428 62.898 63.200 0.210 0.000 0.844 313 S HN 0.355 nan 8.310 nan 0.000 0.459 314 Y N 2.267 122.607 120.300 0.067 0.000 2.181 314 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 314 Y C 2.363 178.292 175.900 0.049 0.000 1.146 314 Y CA 1.583 59.729 58.100 0.077 0.000 1.164 314 Y CB -0.460 38.048 38.460 0.080 0.000 0.982 314 Y HN 0.258 nan 8.280 nan 0.000 0.515 315 Q N -0.168 119.642 119.800 0.016 0.000 2.079 315 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 315 Q C 2.305 178.212 176.000 -0.154 0.000 0.974 315 Q CA 1.886 57.633 55.803 -0.093 0.000 0.840 315 Q CB -0.218 28.522 28.738 0.004 0.000 0.898 315 Q HN 0.506 nan 8.270 nan 0.000 0.430 316 L N 0.120 121.292 121.223 -0.086 0.000 2.046 316 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 316 L C 2.365 179.195 176.870 -0.066 0.000 1.077 316 L CA 0.546 55.374 54.840 -0.020 0.000 0.747 316 L CB -0.446 41.637 42.059 0.039 0.000 0.896 316 L HN 0.268 nan 8.230 nan 0.000 0.432 317 L N 0.313 121.527 121.223 -0.015 0.000 2.012 317 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 317 L C 2.577 179.226 176.870 -0.369 0.000 1.073 317 L CA 1.881 56.645 54.840 -0.127 0.000 0.748 317 L CB -0.595 41.478 42.059 0.023 0.000 0.891 317 L HN 0.138 nan 8.230 nan 0.000 0.431 318 K N -0.755 119.359 120.400 -0.477 0.000 2.032 318 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 318 K C 2.351 178.561 176.600 -0.650 0.000 1.048 318 K CA 1.618 57.494 56.287 -0.684 0.000 0.927 318 K CB -0.169 31.918 32.500 -0.689 0.000 0.712 318 K HN 0.292 nan 8.250 nan 0.000 0.441 319 R N -0.657 119.571 120.500 -0.453 0.000 2.091 319 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 319 R C 2.470 178.525 176.300 -0.409 0.000 1.136 319 R CA 1.984 57.859 56.100 -0.374 0.000 0.959 319 R CB -0.538 29.619 30.300 -0.238 0.000 0.856 319 R HN 0.464 nan 8.270 nan 0.000 0.437 320 H N 0.649 119.356 119.070 -0.605 0.000 2.353 320 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 320 H C 1.732 176.768 175.328 -0.487 0.000 1.090 320 H CA 1.529 57.180 56.048 -0.662 0.000 1.327 320 H CB -0.176 28.780 29.762 -1.343 0.000 1.383 320 H HN 0.087 nan 8.280 nan 0.000 0.508 321 L N -0.079 120.727 121.223 -0.694 0.000 2.478 321 L HA -0.021 4.319 4.340 -0.000 0.000 0.223 321 L C 1.816 178.309 176.870 -0.628 0.000 1.140 321 L CA 0.717 55.184 54.840 -0.622 0.000 0.842 321 L CB -0.120 41.733 42.059 -0.343 0.000 0.953 321 L HN 0.416 nan 8.230 nan 0.000 0.452 322 Q N -0.741 118.660 119.800 -0.665 0.000 2.356 322 Q HA -0.030 4.310 4.340 -0.000 0.000 0.205 322 Q C 1.521 177.307 176.000 -0.357 0.000 0.901 322 Q CA 0.013 55.478 55.803 -0.562 0.000 0.938 322 Q CB 0.458 28.831 28.738 -0.609 0.000 1.081 322 Q HN 0.479 nan 8.270 nan 0.000 0.517 323 E N 1.417 121.412 120.200 -0.342 0.000 2.021 323 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 323 E C 0.193 176.691 176.600 -0.169 0.000 1.015 323 E CA 1.000 57.264 56.400 -0.226 0.000 0.824 323 E CB 0.111 29.686 29.700 -0.209 0.000 0.762 323 E HN 0.137 nan 8.360 nan 0.000 0.454 324 K N 1.634 121.931 120.400 -0.172 0.000 2.295 324 K HA 0.083 4.403 4.320 -0.000 0.000 0.270 324 K C -0.091 176.451 176.600 -0.096 0.000 1.011 324 K CA 0.040 56.275 56.287 -0.086 0.000 0.953 324 K CB 0.620 33.111 32.500 -0.015 0.000 0.956 324 K HN 0.117 nan 8.250 nan 0.000 0.477 325 Q N 1.896 121.671 119.800 -0.041 0.000 2.293 325 Q HA 0.085 4.425 4.340 -0.000 0.000 0.251 325 Q C -0.339 175.653 176.000 -0.014 0.000 0.930 325 Q CA -0.416 55.367 55.803 -0.033 0.000 0.893 325 Q CB 0.729 29.461 28.738 -0.010 0.000 1.215 325 Q HN 0.571 nan 8.270 nan 0.000 0.425 326 N N 1.341 120.028 118.700 -0.022 0.000 2.735 326 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 326 N C -0.809 174.610 175.510 -0.152 0.000 1.083 326 N CA 0.481 53.516 53.050 -0.024 0.000 0.703 326 N CB -1.343 37.160 38.487 0.027 0.000 1.005 326 N HN 0.636 nan 8.380 nan 0.000 0.550 327 N N 1.445 120.000 118.700 -0.241 0.000 2.416 327 N HA 0.010 4.750 4.740 -0.000 0.000 0.265 327 N C 1.204 176.399 175.510 -0.525 0.000 1.195 327 N CA 0.255 52.944 53.050 -0.601 0.000 0.943 327 N CB 0.928 39.181 38.487 -0.389 0.000 1.115 327 N HN 0.242 nan 8.380 nan 0.000 0.481 328 Q N 4.605 123.911 119.800 -0.823 0.000 2.181 328 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 328 Q C 1.507 177.341 176.000 -0.277 0.000 0.980 328 Q CA 1.486 57.034 55.803 -0.424 0.000 0.862 328 Q CB -0.110 28.361 28.738 -0.446 0.000 0.905 328 Q HN 0.809 nan 8.270 nan 0.000 0.429 329 I N -0.734 119.668 120.570 -0.279 0.000 2.286 329 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 329 I C 2.133 178.248 176.117 -0.003 0.000 1.115 329 I CA 1.255 62.498 61.300 -0.095 0.000 1.392 329 I CB -0.563 37.425 38.000 -0.020 0.000 1.065 329 I HN 0.476 nan 8.210 nan 0.000 0.418 330 W N 2.538 123.712 121.300 -0.211 0.000 2.363 330 W HA -0.239 4.421 4.660 -0.000 0.000 0.296 330 W C 2.002 178.448 176.519 -0.121 0.000 1.212 330 W CA 1.664 58.910 57.345 -0.166 0.000 1.260 330 W CB -0.246 29.097 29.460 -0.194 0.000 1.131 330 W HN 0.225 nan 8.180 nan 0.000 0.530 331 N N 0.492 119.075 118.700 -0.195 0.000 2.188 331 N HA -0.161 4.578 4.740 -0.000 0.000 0.184 331 N C 1.766 177.158 175.510 -0.197 0.000 1.018 331 N CA 1.712 54.607 53.050 -0.258 0.000 0.858 331 N CB -0.360 38.059 38.487 -0.114 0.000 0.989 331 N HN 0.113 nan 8.380 nan 0.000 0.426 332 I N 0.366 120.859 120.570 -0.129 0.000 2.252 332 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 332 I C 1.901 177.943 176.117 -0.125 0.000 1.102 332 I CA 0.805 62.040 61.300 -0.107 0.000 1.385 332 I CB -0.162 37.689 38.000 -0.249 0.000 1.064 332 I HN -0.002 nan 8.210 nan 0.000 0.414 333 V N 0.349 120.175 119.914 -0.146 0.000 2.515 333 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 333 V C 2.328 178.280 176.094 -0.237 0.000 1.058 333 V CA 1.717 63.947 62.300 -0.116 0.000 1.064 333 V CB -0.573 31.245 31.823 -0.008 0.000 0.675 333 V HN 0.480 nan 8.190 nan 0.000 0.461 334 Q N -0.594 118.936 119.800 -0.449 0.000 2.089 334 Q HA -0.090 4.250 4.340 -0.000 0.000 0.195 334 Q C 1.994 177.785 176.000 -0.350 0.000 0.963 334 Q CA 1.253 56.764 55.803 -0.487 0.000 0.834 334 Q CB 0.090 28.395 28.738 -0.723 0.000 0.906 334 Q HN 0.679 nan 8.270 nan 0.000 0.452 335 E N -1.188 118.777 120.200 -0.392 0.000 2.460 335 E HA 0.023 4.372 4.350 -0.000 0.000 0.200 335 E C 0.921 177.109 176.600 -0.686 0.000 1.011 335 E CA 0.248 56.325 56.400 -0.538 0.000 0.912 335 E CB 0.574 29.879 29.700 -0.658 0.000 0.953 335 E HN 0.359 nan 8.360 nan 0.000 0.494 336 H N -1.063 117.936 119.070 -0.119 0.000 3.207 336 H HA 0.221 4.777 4.556 -0.000 0.000 0.237 336 H C 0.454 175.790 175.328 0.014 0.000 0.959 336 H CA -0.103 55.912 56.048 -0.055 0.000 1.091 336 H CB 0.992 30.692 29.762 -0.103 0.000 1.447 336 H HN -0.003 nan 8.280 nan 0.000 0.477 337 L N 1.789 123.068 121.223 0.093 0.000 2.371 337 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 337 L C -0.263 176.696 176.870 0.148 0.000 1.124 337 L CA -0.505 54.419 54.840 0.140 0.000 0.816 337 L CB 0.815 42.931 42.059 0.094 0.000 1.129 337 L HN 0.173 nan 8.230 nan 0.000 0.448 338 Y N 5.062 125.420 120.300 0.096 0.000 2.691 338 Y HA 0.440 4.990 4.550 -0.000 0.000 0.338 338 Y C -0.336 175.609 175.900 0.075 0.000 1.148 338 Y CA -0.294 57.851 58.100 0.074 0.000 1.430 338 Y CB -0.033 38.487 38.460 0.100 0.000 1.303 338 Y HN 0.306 nan 8.280 nan 0.000 0.499 339 I N 6.030 126.551 120.570 -0.081 0.000 2.439 339 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 339 I C -1.229 174.771 176.117 -0.196 0.000 1.021 339 I CA -0.966 60.307 61.300 -0.044 0.000 1.091 339 I CB 1.555 39.571 38.000 0.028 0.000 1.242 339 I HN 0.438 nan 8.210 nan 0.000 0.439 340 D N 7.539 127.841 120.400 -0.162 0.000 2.217 340 D HA 0.389 5.029 4.640 -0.000 0.000 0.243 340 D C -0.567 175.590 176.300 -0.238 0.000 1.054 340 D CA -0.437 53.403 54.000 -0.267 0.000 0.838 340 D CB 2.320 42.934 40.800 -0.309 0.000 1.162 340 D HN 0.089 nan 8.370 nan 0.000 0.472 341 I N 1.367 121.735 120.570 -0.337 0.000 2.385 341 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 341 I C -0.076 175.847 176.117 -0.324 0.000 0.988 341 I CA -0.755 60.410 61.300 -0.225 0.000 1.265 341 I CB 0.223 38.051 38.000 -0.287 0.000 1.388 341 I HN 0.312 nan 8.210 nan 0.000 0.480 342 F N 3.211 123.149 119.950 -0.020 0.000 2.492 342 F HA 0.429 4.956 4.527 -0.000 0.000 0.327 342 F C 0.427 176.234 175.800 0.012 0.000 1.079 342 F CA -0.473 57.526 58.000 -0.002 0.000 0.967 342 F CB 1.471 40.480 39.000 0.014 0.000 1.169 342 F HN 0.411 nan 8.300 nan 0.000 0.472 343 D N 0.000 120.506 120.400 0.177 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.070 54.000 0.117 0.000 0.868 343 D CB 0.000 40.837 40.800 0.061 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683