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_C 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 0.000 176.317 176.300 0.029 0.000 2.045 197 D CA 0.000 54.012 54.000 0.020 0.000 0.868 197 D CB 0.000 40.809 40.800 0.015 0.000 0.688 198 V N 2.689 122.627 119.914 0.039 0.000 2.379 198 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 198 V C 2.494 178.620 176.094 0.053 0.000 1.044 198 V CA 2.307 64.641 62.300 0.057 0.000 1.036 198 V CB -0.604 31.259 31.823 0.067 0.000 0.664 198 V HN 0.711 nan 8.190 nan 0.000 0.453 199 S N 1.317 117.044 115.700 0.045 0.000 2.399 199 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 199 S C 2.065 176.675 174.600 0.017 0.000 1.022 199 S CA 1.301 59.526 58.200 0.042 0.000 0.983 199 S CB -0.509 62.714 63.200 0.040 0.000 0.803 199 S HN 0.562 nan 8.310 nan 0.000 0.480 200 A N 1.432 124.257 122.820 0.010 0.000 1.929 200 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 200 A C 2.374 179.937 177.584 -0.036 0.000 1.176 200 A CA 1.350 53.382 52.037 -0.008 0.000 0.628 200 A CB -0.956 18.044 19.000 -0.000 0.000 0.816 200 A HN 0.435 nan 8.150 nan 0.000 0.444 201 V N 0.267 120.169 119.914 -0.019 0.000 2.343 201 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 201 V C 2.461 178.473 176.094 -0.136 0.000 1.051 201 V CA 1.802 64.076 62.300 -0.042 0.000 1.036 201 V CB -0.714 31.142 31.823 0.055 0.000 0.654 201 V HN 0.569 nan 8.190 nan 0.000 0.451 202 L N 0.887 122.071 121.223 -0.065 0.000 2.275 202 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 202 L C 2.547 179.203 176.870 -0.357 0.000 1.119 202 L CA 1.470 56.215 54.840 -0.158 0.000 0.790 202 L CB -0.650 41.383 42.059 -0.044 0.000 0.919 202 L HN 0.556 nan 8.230 nan 0.000 0.443 203 S N -0.114 115.462 115.700 -0.206 0.000 2.507 203 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 203 S C 1.956 176.440 174.600 -0.193 0.000 0.988 203 S CA 0.620 58.730 58.200 -0.149 0.000 0.944 203 S CB -0.121 63.046 63.200 -0.055 0.000 0.762 203 S HN 0.337 nan 8.310 nan 0.000 0.526 204 A N 0.291 122.876 122.820 -0.391 0.000 2.119 204 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 204 A C 1.307 178.476 177.584 -0.691 0.000 1.152 204 A CA 0.417 52.153 52.037 -0.501 0.000 0.708 204 A CB -0.618 17.950 19.000 -0.720 0.000 0.805 204 A HN 0.707 nan 8.150 nan 0.000 0.460 205 Y N 0.255 120.328 120.300 -0.379 0.000 2.507 205 Y HA 0.081 4.630 4.550 -0.000 0.000 0.254 205 Y C 1.837 177.632 175.900 -0.175 0.000 1.171 205 Y CA 0.061 57.922 58.100 -0.398 0.000 1.238 205 Y CB -0.083 38.033 38.460 -0.573 0.000 1.148 205 Y HN 0.579 nan 8.280 nan 0.000 0.525 206 N N -0.444 118.256 118.700 -0.001 0.000 2.376 206 N HA -0.076 4.664 4.740 -0.000 0.000 0.177 206 N C 0.364 175.959 175.510 0.141 0.000 1.024 206 N CA 0.295 53.429 53.050 0.139 0.000 0.893 206 N CB -0.030 38.536 38.487 0.130 0.000 0.980 206 N HN 0.222 nan 8.380 nan 0.000 0.439 207 Q N 2.457 122.339 119.800 0.136 0.000 2.844 207 Q HA 0.068 4.408 4.340 -0.000 0.000 0.235 207 Q C -0.147 175.965 176.000 0.187 0.000 1.336 207 Q CA 0.081 55.973 55.803 0.147 0.000 1.026 207 Q CB 0.555 29.379 28.738 0.144 0.000 1.513 207 Q HN 0.584 nan 8.270 nan 0.000 0.577 208 Q N -0.697 119.219 119.800 0.193 0.000 2.317 208 Q HA 0.632 4.972 4.340 -0.000 0.000 0.229 208 Q C 0.144 176.294 176.000 0.249 0.000 0.984 208 Q CA -0.528 55.427 55.803 0.253 0.000 0.911 208 Q CB 0.816 29.693 28.738 0.231 0.000 1.217 208 Q HN 0.282 nan 8.270 nan 0.000 0.501 209 G N 0.095 109.118 108.800 0.372 0.000 2.857 209 G HA2 0.163 4.123 3.960 -0.000 0.000 0.217 209 G HA3 0.163 4.123 3.960 -0.000 0.000 0.217 209 G C -1.136 173.964 174.900 0.333 0.000 1.357 209 G CA -0.573 44.729 45.100 0.338 0.000 1.033 209 G HN 0.741 nan 8.290 nan 0.000 0.571 210 D N 0.574 121.175 120.400 0.335 0.000 2.338 210 D HA 0.219 4.858 4.640 -0.000 0.000 0.255 210 D C -0.910 175.484 176.300 0.157 0.000 1.237 210 D CA -2.010 52.100 54.000 0.183 0.000 0.883 210 D CB 1.560 42.459 40.800 0.164 0.000 1.087 210 D HN -0.047 nan 8.370 nan 0.000 0.485 211 P HA -0.109 nan 4.420 nan 0.000 0.220 211 P C 0.624 177.783 177.300 -0.236 0.000 1.148 211 P CA 0.779 63.549 63.100 -0.549 0.000 0.803 211 P CB -0.251 30.890 31.700 -0.932 0.000 0.782 215 E N 1.032 121.599 120.200 0.612 0.000 2.110 215 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 215 E C 1.219 178.104 176.600 0.474 0.000 0.988 215 E CA 1.696 58.517 56.400 0.703 0.000 0.804 215 E CB 0.074 30.072 29.700 0.497 0.000 0.745 215 E HN 0.396 nan 8.360 nan 0.000 0.458 216 E N 0.210 120.527 120.200 0.195 0.000 2.058 216 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 216 E C 1.732 178.443 176.600 0.185 0.000 0.997 216 E CA 1.257 57.716 56.400 0.099 0.000 0.801 216 E CB -0.309 29.335 29.700 -0.094 0.000 0.746 216 E HN 0.448 nan 8.360 nan 0.000 0.450 217 Y N -1.568 118.873 120.300 0.236 0.000 2.145 217 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 217 Y C 2.231 178.258 175.900 0.211 0.000 1.145 217 Y CA 0.957 59.162 58.100 0.175 0.000 1.148 217 Y CB -0.249 38.272 38.460 0.101 0.000 0.981 217 Y HN 0.107 nan 8.280 nan 0.000 0.507 218 Y N 0.414 120.878 120.300 0.273 0.000 2.200 218 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 218 Y C 2.641 178.533 175.900 -0.013 0.000 1.137 218 Y CA 1.512 59.633 58.100 0.035 0.000 1.163 218 Y CB -0.373 37.909 38.460 -0.297 0.000 0.988 218 Y HN -0.028 nan 8.280 nan 0.000 0.518 219 S N -0.230 115.628 115.700 0.262 0.000 2.359 219 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 219 S C 2.235 176.979 174.600 0.240 0.000 1.035 219 S CA 1.248 59.635 58.200 0.312 0.000 1.018 219 S CB -1.119 62.310 63.200 0.381 0.000 0.876 219 S HN 0.726 nan 8.310 nan 0.000 0.448 220 G N 1.611 110.568 108.800 0.262 0.000 2.446 220 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 220 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 220 G C 1.404 176.485 174.900 0.301 0.000 1.168 220 G CA 1.088 46.380 45.100 0.319 0.000 0.771 220 G HN 0.428 nan 8.290 nan 0.000 0.551 221 L N 0.687 122.053 121.223 0.239 0.000 2.046 221 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 221 L C 2.667 179.590 176.870 0.089 0.000 1.077 221 L CA 2.477 57.361 54.840 0.073 0.000 0.747 221 L CB -0.575 41.502 42.059 0.030 0.000 0.896 221 L HN 0.253 nan 8.230 nan 0.000 0.432 222 K N -1.484 118.977 120.400 0.102 0.000 2.032 222 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 222 K C 2.410 179.116 176.600 0.176 0.000 1.048 222 K CA 1.794 58.200 56.287 0.198 0.000 0.927 222 K CB -0.442 32.085 32.500 0.045 0.000 0.712 222 K HN 0.593 nan 8.250 nan 0.000 0.441 223 H N -0.496 118.627 119.070 0.090 0.000 2.353 223 H HA -0.170 4.385 4.556 -0.000 0.000 0.300 223 H C 2.055 177.408 175.328 0.041 0.000 1.090 223 H CA 1.904 57.994 56.048 0.071 0.000 1.327 223 H CB -0.164 29.655 29.762 0.095 0.000 1.383 223 H HN 0.298 nan 8.280 nan 0.000 0.508 224 F N 1.388 121.260 119.950 -0.130 0.000 2.102 224 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 224 F C 2.383 178.047 175.800 -0.226 0.000 1.105 224 F CA 1.462 59.294 58.000 -0.281 0.000 1.239 224 F CB -0.688 37.900 39.000 -0.687 0.000 0.991 224 F HN 0.078 nan 8.300 nan 0.000 0.474 225 I N 0.343 120.696 120.570 -0.363 0.000 2.202 225 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 225 I C 2.185 178.152 176.117 -0.249 0.000 1.091 225 I CA 1.633 62.700 61.300 -0.389 0.000 1.368 225 I CB -0.601 37.312 38.000 -0.145 0.000 1.058 225 I HN 0.196 nan 8.210 nan 0.000 0.410 226 E N -0.183 119.945 120.200 -0.120 0.000 2.268 226 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 226 E C 1.946 178.436 176.600 -0.183 0.000 0.995 226 E CA 0.825 57.168 56.400 -0.095 0.000 0.836 226 E CB -0.026 29.650 29.700 -0.040 0.000 0.763 226 E HN 0.516 nan 8.360 nan 0.000 0.491 227 C N 1.171 120.290 119.300 -0.302 0.000 2.697 227 C HA 0.106 4.566 4.460 -0.000 0.000 0.267 227 C C 1.415 176.249 174.990 -0.259 0.000 1.278 227 C CA -0.388 58.456 59.018 -0.290 0.000 1.708 227 C CB -1.024 26.482 27.740 -0.390 0.000 1.860 227 C HN 0.310 nan 8.230 nan 0.000 0.589 228 S N 0.780 116.285 115.700 -0.325 0.000 2.624 228 S HA 0.463 4.933 4.470 -0.000 0.000 0.263 228 S C -0.320 174.183 174.600 -0.160 0.000 1.287 228 S CA -0.531 57.497 58.200 -0.287 0.000 0.990 228 S CB 0.558 63.509 63.200 -0.414 0.000 0.950 228 S HN 0.279 nan 8.310 nan 0.000 0.561 229 L N 1.437 122.588 121.223 -0.120 0.000 2.543 229 L HA 0.086 4.426 4.340 -0.000 0.000 0.285 229 L C 0.890 177.662 176.870 -0.164 0.000 1.236 229 L CA 0.723 55.463 54.840 -0.167 0.000 0.871 229 L CB -0.342 41.538 42.059 -0.298 0.000 1.121 229 L HN 0.732 nan 8.230 nan 0.000 0.501 230 D N 2.319 122.638 120.400 -0.135 0.000 2.116 230 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 230 D C 2.065 178.315 176.300 -0.083 0.000 0.998 230 D CA 2.145 56.090 54.000 -0.091 0.000 0.836 230 D CB -0.369 40.389 40.800 -0.070 0.000 0.951 230 D HN 0.913 nan 8.370 nan 0.000 0.449 231 C N 0.263 119.481 119.300 -0.136 0.000 2.425 231 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 231 C C 2.495 177.491 174.990 0.010 0.000 1.280 231 C CA 0.383 59.349 59.018 -0.086 0.000 1.744 231 C CB -1.342 26.325 27.740 -0.121 0.000 1.989 231 C HN 0.266 nan 8.230 nan 0.000 0.491 232 H N 1.169 120.216 119.070 -0.037 0.000 2.357 232 H HA -0.024 4.531 4.556 -0.000 0.000 0.301 232 H C 2.418 177.699 175.328 -0.079 0.000 1.082 232 H CA 2.022 58.040 56.048 -0.051 0.000 1.342 232 H CB -0.658 29.054 29.762 -0.083 0.000 1.389 232 H HN 0.572 nan 8.280 nan 0.000 0.511 233 R N 0.925 121.435 120.500 0.017 0.000 2.096 233 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 233 R C 2.365 178.670 176.300 0.008 0.000 1.139 233 R CA 1.582 57.661 56.100 -0.035 0.000 0.952 233 R CB -0.278 29.995 30.300 -0.046 0.000 0.854 233 R HN 0.274 nan 8.270 nan 0.000 0.436 234 A N 0.758 123.594 122.820 0.028 0.000 1.883 234 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 234 A C 1.990 179.611 177.584 0.062 0.000 1.186 234 A CA 1.869 53.935 52.037 0.050 0.000 0.624 234 A CB -0.537 18.489 19.000 0.043 0.000 0.822 234 A HN 0.579 nan 8.150 nan 0.000 0.444 235 E N -0.400 119.841 120.200 0.068 0.000 2.028 235 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 235 E C 1.934 178.560 176.600 0.042 0.000 0.988 235 E CA 1.137 57.585 56.400 0.080 0.000 0.799 235 E CB -0.260 29.505 29.700 0.109 0.000 0.755 235 E HN 0.611 nan 8.360 nan 0.000 0.447 236 L N 0.814 122.033 121.223 -0.007 0.000 2.275 236 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 236 L C 2.279 178.998 176.870 -0.253 0.000 1.119 236 L CA 0.380 55.165 54.840 -0.091 0.000 0.790 236 L CB -0.112 41.883 42.059 -0.107 0.000 0.919 236 L HN 0.025 nan 8.230 nan 0.000 0.443 237 S N -0.400 115.190 115.700 -0.183 0.000 2.469 237 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 237 S C 1.845 176.434 174.600 -0.018 0.000 0.998 237 S CA 0.866 58.956 58.200 -0.184 0.000 0.957 237 S CB -0.150 63.141 63.200 0.152 0.000 0.764 237 S HN 0.511 nan 8.310 nan 0.000 0.514 238 Q N 0.585 120.404 119.800 0.032 0.000 2.291 238 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 238 Q C 1.764 177.815 176.000 0.085 0.000 0.976 238 Q CA 0.862 56.741 55.803 0.126 0.000 0.875 238 Q CB -0.370 28.455 28.738 0.145 0.000 0.927 238 Q HN 0.508 nan 8.270 nan 0.000 0.450 239 L N -0.755 120.436 121.223 -0.053 0.000 2.217 239 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 239 L C 1.847 178.739 176.870 0.037 0.000 1.107 239 L CA 0.680 55.493 54.840 -0.045 0.000 0.783 239 L CB -0.309 41.671 42.059 -0.131 0.000 0.919 239 L HN 0.207 nan 8.230 nan 0.000 0.442 240 F N -1.005 119.013 119.950 0.114 0.000 2.043 240 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 240 F C 2.629 178.582 175.800 0.254 0.000 1.121 240 F CA 1.727 59.830 58.000 0.173 0.000 1.199 240 F CB -0.496 38.585 39.000 0.134 0.000 0.968 240 F HN 0.004 nan 8.300 nan 0.000 0.478 241 Y N 1.657 122.060 120.300 0.172 0.000 2.109 241 Y HA -0.111 4.439 4.550 -0.000 0.000 0.285 241 Y C -0.671 175.157 175.900 -0.120 0.000 1.131 241 Y CA 1.075 59.120 58.100 -0.093 0.000 1.121 241 Y CB -1.962 36.138 38.460 -0.600 0.000 0.987 241 Y HN -0.141 nan 8.280 nan 0.000 0.495 242 P HA -0.217 nan 4.420 nan 0.000 0.216 242 P C 1.874 179.150 177.300 -0.039 0.000 1.150 242 P CA 1.871 64.684 63.100 -0.477 0.000 0.843 242 P CB -0.166 31.342 31.700 -0.319 0.000 0.787 243 L N -2.207 119.096 121.223 0.133 0.000 2.072 243 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 243 L C 2.669 179.767 176.870 0.381 0.000 1.079 243 L CA 1.192 56.207 54.840 0.291 0.000 0.752 243 L CB -0.874 41.417 42.059 0.387 0.000 0.906 243 L HN -0.113 nan 8.230 nan 0.000 0.436 244 F N 0.206 120.308 119.950 0.253 0.000 2.095 244 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 244 F C 2.227 178.129 175.800 0.169 0.000 1.104 244 F CA 1.688 59.764 58.000 0.127 0.000 1.232 244 F CB -0.315 38.657 39.000 -0.048 0.000 0.987 244 F HN -0.255 nan 8.300 nan 0.000 0.475 245 V N 0.067 119.992 119.914 0.019 0.000 2.295 245 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 245 V C 1.500 177.613 176.094 0.031 0.000 1.049 245 V CA 1.907 64.170 62.300 -0.061 0.000 1.024 245 V CB -1.076 30.673 31.823 -0.123 0.000 0.648 245 V HN 0.453 nan 8.190 nan 0.000 0.447 249 L N 1.367 122.314 121.223 -0.461 0.000 2.141 249 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 249 L C 2.167 178.627 176.870 -0.683 0.000 1.094 249 L CA 2.086 56.490 54.840 -0.725 0.000 0.763 249 L CB -0.298 41.159 42.059 -1.003 0.000 0.908 249 L HN 0.417 nan 8.230 nan 0.000 0.437 250 E N 0.504 120.436 120.200 -0.446 0.000 2.051 250 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 250 E C 2.356 178.867 176.600 -0.148 0.000 0.991 250 E CA 1.090 57.402 56.400 -0.145 0.000 0.799 250 E CB -0.015 29.740 29.700 0.092 0.000 0.748 250 E HN 0.412 nan 8.360 nan 0.000 0.449 251 L N 0.016 121.069 121.223 -0.284 0.000 2.042 251 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 251 L C 2.466 179.161 176.870 -0.291 0.000 1.076 251 L CA 0.808 55.476 54.840 -0.286 0.000 0.749 251 L CB -0.375 41.445 42.059 -0.399 0.000 0.893 251 L HN 0.120 nan 8.230 nan 0.000 0.432 252 V N -1.255 118.389 119.914 -0.450 0.000 2.307 252 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 252 V C 2.195 178.112 176.094 -0.296 0.000 1.045 252 V CA 1.726 63.773 62.300 -0.423 0.000 1.024 252 V CB -0.650 30.837 31.823 -0.561 0.000 0.651 252 V HN 0.366 nan 8.190 nan 0.000 0.449 253 Y N 1.496 121.579 120.300 -0.362 0.000 2.274 253 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 253 Y C 2.142 177.907 175.900 -0.225 0.000 1.145 253 Y CA 1.611 59.557 58.100 -0.256 0.000 1.203 253 Y CB -0.045 38.298 38.460 -0.196 0.000 0.984 253 Y HN 0.308 nan 8.280 nan 0.000 0.533 254 N N 0.697 119.295 118.700 -0.171 0.000 2.314 254 N HA -0.008 4.731 4.740 -0.000 0.000 0.200 254 N C -0.463 174.660 175.510 -0.645 0.000 1.135 254 N CA 0.617 53.482 53.050 -0.308 0.000 0.835 254 N CB 0.200 38.608 38.487 -0.131 0.000 0.989 254 N HN 0.482 nan 8.380 nan 0.000 0.478 255 Q N 0.072 119.562 119.800 -0.516 0.000 2.493 255 Q HA -0.149 4.191 4.340 -0.000 0.000 0.278 255 Q C -0.942 174.766 176.000 -0.487 0.000 1.216 255 Q CA 0.557 56.089 55.803 -0.452 0.000 0.875 255 Q CB -1.852 26.661 28.738 -0.375 0.000 1.262 255 Q HN 0.543 nan 8.270 nan 0.000 0.468 256 H N -0.013 118.946 119.070 -0.185 0.000 2.432 256 H HA 0.156 4.712 4.556 -0.000 0.000 0.226 256 H C 0.827 176.058 175.328 -0.161 0.000 1.634 256 H CA -0.217 55.731 56.048 -0.168 0.000 1.253 256 H CB 0.315 29.955 29.762 -0.204 0.000 1.584 256 H HN 0.360 nan 8.280 nan 0.000 0.545 257 E N 0.771 120.928 120.200 -0.072 0.000 2.077 257 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 257 E C 1.178 177.765 176.600 -0.021 0.000 0.989 257 E CA 0.751 57.104 56.400 -0.078 0.000 0.800 257 E CB 0.367 30.017 29.700 -0.084 0.000 0.746 257 E HN 0.392 nan 8.360 nan 0.000 0.452 258 N N 0.999 119.698 118.700 -0.001 0.000 2.084 258 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 258 N C 1.683 177.220 175.510 0.045 0.000 1.030 258 N CA 1.102 54.165 53.050 0.022 0.000 0.849 258 N CB -0.245 38.252 38.487 0.015 0.000 1.012 258 N HN 0.130 nan 8.380 nan 0.000 0.423 259 E N 0.807 121.023 120.200 0.028 0.000 2.077 259 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 259 E C 1.942 178.600 176.600 0.096 0.000 0.989 259 E CA 1.185 57.605 56.400 0.032 0.000 0.800 259 E CB -0.374 29.281 29.700 -0.074 0.000 0.746 259 E HN 0.369 nan 8.360 nan 0.000 0.452 260 A N 1.118 123.959 122.820 0.035 0.000 1.877 260 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 260 A C 2.110 179.920 177.584 0.377 0.000 1.186 260 A CA 1.971 54.052 52.037 0.074 0.000 0.620 260 A CB -0.512 18.352 19.000 -0.226 0.000 0.822 260 A HN 0.171 nan 8.150 nan 0.000 0.443 261 K N -0.518 120.031 120.400 0.249 0.000 2.057 261 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 261 K C 2.356 179.125 176.600 0.282 0.000 1.049 261 K CA 1.624 58.063 56.287 0.254 0.000 0.931 261 K CB -0.255 32.318 32.500 0.121 0.000 0.714 261 K HN 0.413 nan 8.250 nan 0.000 0.440 262 S N -0.161 115.672 115.700 0.223 0.000 2.368 262 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 262 S C 1.726 176.466 174.600 0.233 0.000 1.030 262 S CA 1.112 59.421 58.200 0.181 0.000 0.999 262 S CB -0.455 62.823 63.200 0.131 0.000 0.844 262 S HN 0.457 nan 8.310 nan 0.000 0.459 263 F N 0.994 121.065 119.950 0.202 0.000 2.102 263 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 263 F C 1.829 177.852 175.800 0.373 0.000 1.105 263 F CA 1.813 59.984 58.000 0.286 0.000 1.239 263 F CB -0.635 38.543 39.000 0.297 0.000 0.991 263 F HN 0.356 nan 8.300 nan 0.000 0.474 264 F N 1.237 121.432 119.950 0.409 0.000 2.102 264 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 264 F C 2.373 178.363 175.800 0.317 0.000 1.105 264 F CA 2.115 60.320 58.000 0.341 0.000 1.239 264 F CB -0.508 38.526 39.000 0.056 0.000 0.991 264 F HN 0.001 nan 8.300 nan 0.000 0.474 265 E N -0.067 120.397 120.200 0.439 0.000 2.118 265 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 265 E C 2.139 178.760 176.600 0.035 0.000 0.992 265 E CA 1.402 57.984 56.400 0.303 0.000 0.804 265 E CB -0.172 29.637 29.700 0.182 0.000 0.741 265 E HN 0.379 nan 8.360 nan 0.000 0.458 266 K N -0.342 119.944 120.400 -0.191 0.000 2.103 266 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 266 K C 1.188 177.346 176.600 -0.736 0.000 1.052 266 K CA 1.040 56.971 56.287 -0.592 0.000 0.945 266 K CB 0.164 32.059 32.500 -1.009 0.000 0.722 266 K HN 0.075 nan 8.250 nan 0.000 0.443 267 F N -0.888 118.904 119.950 -0.263 0.000 2.746 267 F HA 0.086 4.613 4.527 -0.000 0.000 0.313 267 F C 1.998 177.353 175.800 -0.741 0.000 1.095 267 F CA -0.367 57.380 58.000 -0.420 0.000 1.224 267 F CB 0.189 38.891 39.000 -0.497 0.000 1.060 267 F HN 0.119 nan 8.300 nan 0.000 0.584 268 H N -0.408 118.244 119.070 -0.697 0.000 2.421 268 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 268 H C 2.122 177.124 175.328 -0.543 0.000 1.087 268 H CA 1.524 56.962 56.048 -1.016 0.000 1.330 268 H CB -0.744 28.306 29.762 -1.186 0.000 1.388 268 H HN 0.290 nan 8.280 nan 0.000 0.526 269 G N 1.085 109.249 108.800 -1.059 0.000 2.422 269 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 269 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 269 G C 1.106 175.782 174.900 -0.373 0.000 1.146 269 G CA 0.844 45.529 45.100 -0.693 0.000 0.769 269 G HN 0.385 nan 8.290 nan 0.000 0.547 270 D N 0.235 120.431 120.400 -0.340 0.000 2.340 270 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 270 D C 1.059 177.209 176.300 -0.250 0.000 1.039 270 D CA 0.138 53.984 54.000 -0.257 0.000 0.866 270 D CB 0.146 40.804 40.800 -0.237 0.000 0.913 270 D HN 0.202 nan 8.370 nan 0.000 0.523 271 Q N 1.144 120.785 119.800 -0.264 0.000 2.454 271 Q HA 0.038 4.378 4.340 -0.000 0.000 0.247 271 Q C 0.622 176.542 176.000 -0.133 0.000 1.028 271 Q CA 0.083 55.795 55.803 -0.152 0.000 0.910 271 Q CB 0.640 29.295 28.738 -0.139 0.000 1.276 271 Q HN 0.158 nan 8.270 nan 0.000 0.489 272 E N 0.777 120.904 120.200 -0.122 0.000 2.481 272 E HA -0.089 4.261 4.350 -0.000 0.000 0.263 272 E C 1.319 177.648 176.600 -0.453 0.000 0.992 272 E CA 0.146 56.300 56.400 -0.410 0.000 0.938 272 E CB 0.390 29.483 29.700 -1.012 0.000 0.933 272 E HN 0.853 nan 8.360 nan 0.000 0.453 273 C N 2.449 121.559 119.300 -0.316 0.000 2.411 273 C HA -0.177 4.283 4.460 -0.000 0.000 0.279 273 C C 2.279 177.175 174.990 -0.157 0.000 1.288 273 C CA 0.818 59.740 59.018 -0.160 0.000 1.764 273 C CB -1.631 26.076 27.740 -0.055 0.000 1.974 273 C HN 0.842 nan 8.230 nan 0.000 0.498 274 Y N -1.307 118.872 120.300 -0.201 0.000 2.632 274 Y HA 0.223 4.773 4.550 -0.000 0.000 0.301 274 Y C 1.757 177.474 175.900 -0.306 0.000 1.172 274 Y CA 0.136 58.082 58.100 -0.257 0.000 1.328 274 Y CB -1.411 36.859 38.460 -0.315 0.000 1.016 274 Y HN 0.380 nan 8.280 nan 0.000 0.529 275 Y N 0.268 120.402 120.300 -0.278 0.000 2.457 275 Y HA 0.072 4.622 4.550 -0.000 0.000 0.263 275 Y C 1.731 177.603 175.900 -0.047 0.000 1.164 275 Y CA -0.430 57.517 58.100 -0.255 0.000 1.274 275 Y CB 0.287 38.347 38.460 -0.668 0.000 1.097 275 Y HN 0.118 nan 8.280 nan 0.000 0.523 276 Q N 0.683 120.539 119.800 0.094 0.000 2.230 276 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 276 Q C 1.464 177.562 176.000 0.162 0.000 0.963 276 Q CA 1.390 57.268 55.803 0.125 0.000 0.866 276 Q CB -0.213 28.570 28.738 0.074 0.000 0.931 276 Q HN 0.700 nan 8.270 nan 0.000 0.452 277 D N 0.454 120.945 120.400 0.153 0.000 2.149 277 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 277 D C 1.030 177.468 176.300 0.230 0.000 0.972 277 D CA 0.917 55.013 54.000 0.160 0.000 0.835 277 D CB -0.381 40.494 40.800 0.124 0.000 0.966 277 D HN 0.179 nan 8.370 nan 0.000 0.476 278 D N 0.636 121.215 120.400 0.299 0.000 2.178 278 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 278 D C 2.368 179.011 176.300 0.571 0.000 0.974 278 D CA 0.441 54.712 54.000 0.450 0.000 0.841 278 D CB 0.164 41.276 40.800 0.520 0.000 0.953 278 D HN 0.287 nan 8.370 nan 0.000 0.478 279 L N 0.637 122.140 121.223 0.468 0.000 2.141 279 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 279 L C 2.651 179.751 176.870 0.385 0.000 1.094 279 L CA 0.731 55.852 54.840 0.467 0.000 0.763 279 L CB -0.158 42.114 42.059 0.354 0.000 0.908 279 L HN -0.090 nan 8.230 nan 0.000 0.437 280 R N -0.663 119.997 120.500 0.267 0.000 2.075 280 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 280 R C 2.251 178.623 176.300 0.120 0.000 1.126 280 R CA 1.127 57.320 56.100 0.154 0.000 0.963 280 R CB -0.377 29.996 30.300 0.122 0.000 0.858 280 R HN 0.179 nan 8.270 nan 0.000 0.435 281 V N 1.418 121.455 119.914 0.205 0.000 2.343 281 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 281 V C 2.213 178.395 176.094 0.148 0.000 1.051 281 V CA 1.477 63.905 62.300 0.214 0.000 1.036 281 V CB -0.427 31.607 31.823 0.351 0.000 0.654 281 V HN 0.234 nan 8.190 nan 0.000 0.451 282 L N 1.170 122.472 121.223 0.132 0.000 2.083 282 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 282 L C 2.692 179.452 176.870 -0.183 0.000 1.083 282 L CA 2.415 57.156 54.840 -0.166 0.000 0.752 282 L CB -0.679 41.258 42.059 -0.203 0.000 0.899 282 L HN 0.514 nan 8.230 nan 0.000 0.433 283 S N -1.767 113.764 115.700 -0.281 0.000 2.469 283 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 283 S C 1.925 176.347 174.600 -0.296 0.000 0.998 283 S CA 1.003 58.815 58.200 -0.647 0.000 0.957 283 S CB -0.930 61.843 63.200 -0.711 0.000 0.764 283 S HN 0.653 nan 8.310 nan 0.000 0.514 284 S N 0.735 116.348 115.700 -0.145 0.000 2.558 284 S HA 0.305 4.775 4.470 -0.000 0.000 0.217 284 S C 0.471 175.023 174.600 -0.080 0.000 0.975 284 S CA -0.546 57.589 58.200 -0.109 0.000 0.912 284 S CB -0.632 62.514 63.200 -0.090 0.000 0.776 284 S HN 0.527 nan 8.310 nan 0.000 0.526 285 L N 3.118 124.339 121.223 -0.002 0.000 2.302 285 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 285 L C 1.126 178.080 176.870 0.140 0.000 1.090 285 L CA -0.167 54.735 54.840 0.103 0.000 0.866 285 L CB 0.646 42.735 42.059 0.050 0.000 1.244 285 L HN 0.403 nan 8.230 nan 0.000 0.435 286 T N -1.794 112.910 114.554 0.250 0.000 3.004 286 T HA 0.264 4.614 4.350 -0.000 0.000 0.266 286 T C 0.534 175.170 174.700 -0.107 0.000 0.986 286 T CA -0.231 61.906 62.100 0.062 0.000 0.902 286 T CB 0.438 69.355 68.868 0.082 0.000 1.118 286 T HN 0.334 nan 8.240 nan 0.000 0.522 287 K N 0.501 120.750 120.400 -0.251 0.000 2.477 287 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 287 K C 0.376 176.734 176.600 -0.403 0.000 0.952 287 K CA -0.880 55.128 56.287 -0.465 0.000 0.826 287 K CB 2.677 34.733 32.500 -0.739 0.000 1.331 287 K HN -0.155 nan 8.250 nan 0.000 0.437 288 K N 1.324 121.515 120.400 -0.349 0.000 2.074 288 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 288 K C 0.824 177.292 176.600 -0.220 0.000 1.048 288 K CA 2.035 58.137 56.287 -0.310 0.000 0.926 288 K CB 0.187 32.430 32.500 -0.428 0.000 0.713 288 K HN 0.471 nan 8.250 nan 0.000 0.444 289 E N -0.431 119.612 120.200 -0.262 0.000 2.204 289 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 289 E C 0.247 176.834 176.600 -0.021 0.000 0.990 289 E CA 0.928 57.238 56.400 -0.150 0.000 0.821 289 E CB -0.163 29.441 29.700 -0.160 0.000 0.750 289 E HN 0.505 nan 8.360 nan 0.000 0.477 293 G N 2.033 110.881 108.800 0.081 0.000 2.166 293 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 293 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 293 G C -0.140 174.801 174.900 0.069 0.000 0.986 293 G CA 0.560 45.699 45.100 0.066 0.000 0.683 293 G HN 0.511 nan 8.290 nan 0.000 0.527 294 N N 0.754 119.505 118.700 0.085 0.000 2.420 294 N HA 0.309 5.049 4.740 -0.000 0.000 0.249 294 N C 1.250 176.820 175.510 0.099 0.000 1.033 294 N CA -0.194 52.910 53.050 0.090 0.000 0.944 294 N CB 0.607 39.156 38.487 0.104 0.000 1.113 294 N HN 0.459 nan 8.380 nan 0.000 0.502 295 E N 0.947 121.197 120.200 0.083 0.000 2.333 295 E HA -0.076 4.273 4.350 -0.000 0.000 0.198 295 E C 0.286 176.946 176.600 0.101 0.000 1.007 295 E CA 0.704 57.151 56.400 0.079 0.000 0.845 295 E CB 0.150 29.884 29.700 0.056 0.000 0.766 295 E HN 0.616 nan 8.360 nan 0.000 0.507 299 D N 0.740 121.113 120.400 -0.046 0.000 2.347 299 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 299 D C 1.195 177.286 176.300 -0.349 0.000 0.976 299 D CA 1.346 55.194 54.000 -0.253 0.000 0.884 299 D CB 0.199 40.755 40.800 -0.405 0.000 0.915 299 D HN 0.324 nan 8.370 nan 0.000 0.526 300 F N 0.364 120.421 119.950 0.179 0.000 2.688 300 F HA 0.164 4.691 4.527 -0.000 0.000 0.310 300 F C 0.735 176.713 175.800 0.296 0.000 1.098 300 F CA -0.746 57.422 58.000 0.280 0.000 1.228 300 F CB 0.415 39.558 39.000 0.240 0.000 1.042 300 F HN -0.270 nan 8.300 nan 0.000 0.557 301 R N -0.066 120.602 120.500 0.281 0.000 2.421 301 R HA 0.119 4.458 4.340 -0.000 0.000 0.305 301 R C 0.590 177.036 176.300 0.243 0.000 1.039 301 R CA 0.357 56.588 56.100 0.219 0.000 1.003 301 R CB 0.283 30.634 30.300 0.084 0.000 0.959 301 R HN 0.034 nan 8.270 nan 0.000 0.427 302 T N 1.792 116.542 114.554 0.327 0.000 2.778 302 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 302 T C 1.573 176.476 174.700 0.339 0.000 1.050 302 T CA 2.037 64.393 62.100 0.426 0.000 1.137 302 T CB -0.164 68.926 68.868 0.369 0.000 0.860 302 T HN 0.816 nan 8.240 nan 0.000 0.468 303 S N 1.526 117.330 115.700 0.173 0.000 2.603 303 S HA 0.041 4.510 4.470 -0.000 0.000 0.220 303 S C 1.578 176.118 174.600 -0.099 0.000 0.967 303 S CA 0.049 58.310 58.200 0.101 0.000 0.920 303 S CB -0.385 62.867 63.200 0.086 0.000 0.773 303 S HN 0.772 nan 8.310 nan 0.000 0.529 304 K N 0.402 120.695 120.400 -0.178 0.000 2.404 304 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 304 K C -0.721 175.603 176.600 -0.459 0.000 1.023 304 K CA -0.229 55.824 56.287 -0.390 0.000 1.094 304 K CB -0.120 32.091 32.500 -0.481 0.000 0.841 304 K HN 0.356 nan 8.250 nan 0.000 0.523 305 F N 2.026 122.003 119.950 0.046 0.000 2.361 305 F HA 0.252 4.779 4.527 -0.000 0.000 0.364 305 F C -0.212 175.668 175.800 0.134 0.000 1.120 305 F CA -1.261 56.811 58.000 0.119 0.000 1.102 305 F CB 1.618 40.730 39.000 0.187 0.000 1.183 305 F HN -0.321 nan 8.300 nan 0.000 0.476 306 V N 5.771 125.849 119.914 0.272 0.000 2.405 306 V HA 0.184 4.304 4.120 -0.000 0.000 0.264 306 V C 0.072 176.363 176.094 0.329 0.000 1.048 306 V CA -0.386 62.101 62.300 0.311 0.000 0.966 306 V CB 0.507 32.461 31.823 0.217 0.000 1.015 306 V HN 0.542 nan 8.190 nan 0.000 0.477 307 L N 6.939 128.361 121.223 0.332 0.000 2.294 307 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 307 L C 0.088 177.077 176.870 0.199 0.000 1.015 307 L CA -0.453 54.532 54.840 0.241 0.000 0.831 307 L CB 1.276 43.456 42.059 0.202 0.000 1.217 307 L HN 0.560 nan 8.230 nan 0.000 0.420 308 R N 5.459 126.096 120.500 0.228 0.000 2.360 308 R HA 0.723 5.063 4.340 -0.000 0.000 0.318 308 R C -0.762 175.694 176.300 0.260 0.000 0.950 308 R CA -0.491 55.792 56.100 0.306 0.000 0.837 308 R CB 2.038 32.608 30.300 0.450 0.000 1.165 308 R HN 0.615 nan 8.270 nan 0.000 0.458 309 I N -1.651 119.044 120.570 0.208 0.000 3.074 309 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 309 I C 0.106 176.331 176.117 0.180 0.000 1.153 309 I CA -1.111 60.296 61.300 0.178 0.000 0.993 309 I CB 2.322 40.397 38.000 0.123 0.000 1.237 309 I HN 0.510 nan 8.210 nan 0.000 0.443 310 S N 2.334 118.134 115.700 0.167 0.000 2.614 310 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 310 S C 0.924 175.586 174.600 0.104 0.000 1.303 310 S CA -0.303 57.988 58.200 0.153 0.000 1.000 310 S CB 1.555 64.846 63.200 0.152 0.000 0.935 310 S HN 0.925 nan 8.310 nan 0.000 0.551 311 R N 0.418 120.974 120.500 0.094 0.000 2.092 311 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 311 R C 1.092 177.443 176.300 0.085 0.000 1.119 311 R CA 1.838 57.996 56.100 0.097 0.000 0.970 311 R CB -0.547 29.798 30.300 0.075 0.000 0.864 311 R HN 0.763 nan 8.270 nan 0.000 0.440 312 D N -0.250 120.171 120.400 0.036 0.000 2.104 312 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 312 D C 1.937 178.111 176.300 -0.210 0.000 0.994 312 D CA 1.679 55.653 54.000 -0.043 0.000 0.830 312 D CB -0.275 40.539 40.800 0.023 0.000 0.959 312 D HN 0.136 nan 8.370 nan 0.000 0.452 313 S N -0.314 115.211 115.700 -0.292 0.000 2.356 313 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 313 S C 1.867 176.433 174.600 -0.057 0.000 1.032 313 S CA 0.819 58.826 58.200 -0.322 0.000 1.005 313 S CB -0.471 62.640 63.200 -0.149 0.000 0.867 313 S HN 0.360 nan 8.310 nan 0.000 0.449 314 Y N 2.238 122.494 120.300 -0.074 0.000 2.224 314 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 314 Y C 2.319 178.195 175.900 -0.040 0.000 1.146 314 Y CA 1.592 59.674 58.100 -0.030 0.000 1.182 314 Y CB -0.546 37.900 38.460 -0.022 0.000 0.983 314 Y HN 0.269 nan 8.280 nan 0.000 0.524 315 Q N -0.171 119.538 119.800 -0.153 0.000 2.079 315 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 315 Q C 2.288 178.150 176.000 -0.231 0.000 0.974 315 Q CA 1.918 57.583 55.803 -0.230 0.000 0.840 315 Q CB -0.195 28.498 28.738 -0.075 0.000 0.898 315 Q HN 0.511 nan 8.270 nan 0.000 0.430 316 L N -0.019 121.130 121.223 -0.124 0.000 2.056 316 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 316 L C 2.345 179.173 176.870 -0.070 0.000 1.078 316 L CA 0.461 55.301 54.840 -0.000 0.000 0.749 316 L CB -0.441 41.709 42.059 0.151 0.000 0.901 316 L HN 0.255 nan 8.230 nan 0.000 0.433 317 L N 0.445 121.630 121.223 -0.063 0.000 2.012 317 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 317 L C 2.614 179.223 176.870 -0.435 0.000 1.073 317 L CA 1.896 56.618 54.840 -0.197 0.000 0.748 317 L CB -0.593 41.458 42.059 -0.014 0.000 0.891 317 L HN 0.146 nan 8.230 nan 0.000 0.431 318 K N -0.584 119.465 120.400 -0.586 0.000 2.032 318 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 318 K C 2.459 178.614 176.600 -0.741 0.000 1.048 318 K CA 1.898 57.689 56.287 -0.826 0.000 0.927 318 K CB -0.271 31.691 32.500 -0.897 0.000 0.712 318 K HN 0.317 nan 8.250 nan 0.000 0.441 319 R N -0.346 119.848 120.500 -0.509 0.000 2.083 319 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 319 R C 2.455 178.494 176.300 -0.434 0.000 1.137 319 R CA 2.178 58.038 56.100 -0.399 0.000 0.951 319 R CB -0.442 29.710 30.300 -0.246 0.000 0.851 319 R HN 0.447 nan 8.270 nan 0.000 0.434 320 H N 0.139 118.840 119.070 -0.616 0.000 2.353 320 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 320 H C 1.843 176.850 175.328 -0.536 0.000 1.090 320 H CA 2.088 57.728 56.048 -0.681 0.000 1.327 320 H CB -0.198 28.754 29.762 -1.350 0.000 1.383 320 H HN 0.207 nan 8.280 nan 0.000 0.508 321 L N -0.110 120.689 121.223 -0.707 0.000 2.217 321 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 321 L C 2.185 178.603 176.870 -0.753 0.000 1.107 321 L CA 1.066 55.505 54.840 -0.668 0.000 0.783 321 L CB -0.265 41.504 42.059 -0.482 0.000 0.919 321 L HN 0.440 nan 8.230 nan 0.000 0.442 322 Q N -0.307 118.994 119.800 -0.832 0.000 2.425 322 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 322 Q C 1.864 177.623 176.000 -0.400 0.000 0.933 322 Q CA 0.478 55.867 55.803 -0.689 0.000 0.939 322 Q CB 0.336 28.673 28.738 -0.668 0.000 1.044 322 Q HN 0.593 nan 8.270 nan 0.000 0.513 323 E N 0.731 120.701 120.200 -0.384 0.000 2.170 323 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 323 E C 0.555 177.044 176.600 -0.185 0.000 0.981 323 E CA 0.483 56.731 56.400 -0.252 0.000 0.830 323 E CB 0.135 29.695 29.700 -0.234 0.000 0.775 323 E HN -0.086 nan 8.360 nan 0.000 0.470 324 K N 1.705 121.981 120.400 -0.207 0.000 2.211 324 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 324 K C -0.350 176.203 176.600 -0.079 0.000 1.024 324 K CA -0.589 55.637 56.287 -0.102 0.000 0.887 324 K CB 1.097 33.565 32.500 -0.054 0.000 1.084 324 K HN -0.019 nan 8.250 nan 0.000 0.463 325 Q N 2.655 122.440 119.800 -0.025 0.000 2.247 325 Q HA -0.074 4.266 4.340 -0.000 0.000 0.288 325 Q C -0.436 175.574 176.000 0.016 0.000 1.079 325 Q CA 0.877 56.677 55.803 -0.005 0.000 0.932 325 Q CB 0.142 28.889 28.738 0.015 0.000 1.133 325 Q HN 0.787 nan 8.270 nan 0.000 0.377 326 N N 1.034 119.732 118.700 -0.004 0.000 2.776 326 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 326 N C -0.421 174.991 175.510 -0.163 0.000 1.111 326 N CA 0.253 53.296 53.050 -0.012 0.000 0.711 326 N CB -0.781 37.739 38.487 0.054 0.000 1.065 326 N HN 0.520 nan 8.380 nan 0.000 0.556 327 N N 1.464 119.982 118.700 -0.303 0.000 2.417 327 N HA -0.043 4.697 4.740 -0.000 0.000 0.272 327 N C 1.119 176.252 175.510 -0.627 0.000 1.304 327 N CA 0.567 53.138 53.050 -0.798 0.000 0.906 327 N CB 0.986 39.192 38.487 -0.468 0.000 1.135 327 N HN 0.318 nan 8.380 nan 0.000 0.483 328 Q N 4.554 123.808 119.800 -0.909 0.000 2.226 328 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 328 Q C 1.525 177.376 176.000 -0.248 0.000 0.975 328 Q CA 1.410 56.979 55.803 -0.389 0.000 0.866 328 Q CB -0.054 28.475 28.738 -0.349 0.000 0.915 328 Q HN 0.812 nan 8.270 nan 0.000 0.440 329 I N -0.779 119.640 120.570 -0.251 0.000 2.394 329 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 329 I C 2.079 178.225 176.117 0.048 0.000 1.136 329 I CA 1.018 62.286 61.300 -0.053 0.000 1.425 329 I CB -0.495 37.521 38.000 0.026 0.000 1.079 329 I HN 0.461 nan 8.210 nan 0.000 0.425 330 W N 2.335 123.514 121.300 -0.201 0.000 2.358 330 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 330 W C 2.221 178.668 176.519 -0.121 0.000 1.208 330 W CA 1.019 58.270 57.345 -0.157 0.000 1.274 330 W CB -0.101 29.245 29.460 -0.188 0.000 1.138 330 W HN 0.188 nan 8.180 nan 0.000 0.515 331 N N 1.073 119.667 118.700 -0.176 0.000 2.084 331 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 331 N C 1.678 177.057 175.510 -0.219 0.000 1.030 331 N CA 2.135 55.031 53.050 -0.257 0.000 0.849 331 N CB -0.850 37.563 38.487 -0.122 0.000 1.012 331 N HN 0.295 nan 8.380 nan 0.000 0.423 332 I N 0.597 121.096 120.570 -0.118 0.000 2.226 332 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 332 I C 2.141 178.179 176.117 -0.132 0.000 1.100 332 I CA 0.696 61.943 61.300 -0.088 0.000 1.374 332 I CB -0.216 37.691 38.000 -0.154 0.000 1.057 332 I HN -0.100 nan 8.210 nan 0.000 0.413 333 V N 0.355 120.196 119.914 -0.121 0.000 2.343 333 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 333 V C 2.385 178.338 176.094 -0.235 0.000 1.051 333 V CA 1.841 64.087 62.300 -0.091 0.000 1.036 333 V CB -0.651 31.217 31.823 0.074 0.000 0.654 333 V HN 0.477 nan 8.190 nan 0.000 0.451 334 Q N -0.745 118.776 119.800 -0.466 0.000 2.123 334 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 334 Q C 2.215 177.991 176.000 -0.374 0.000 0.966 334 Q CA 1.573 57.062 55.803 -0.523 0.000 0.845 334 Q CB 0.023 28.306 28.738 -0.758 0.000 0.907 334 Q HN 0.716 nan 8.270 nan 0.000 0.439 335 E N -1.072 118.890 120.200 -0.397 0.000 2.132 335 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 335 E C 1.648 177.942 176.600 -0.510 0.000 0.951 335 E CA 0.487 56.578 56.400 -0.515 0.000 0.843 335 E CB 0.337 29.583 29.700 -0.756 0.000 0.807 335 E HN 0.395 nan 8.360 nan 0.000 0.467 336 H N -0.405 118.576 119.070 -0.149 0.000 2.681 336 H HA 0.232 4.788 4.556 -0.000 0.000 0.268 336 H C 0.672 175.984 175.328 -0.027 0.000 0.967 336 H CA 0.051 56.037 56.048 -0.103 0.000 1.233 336 H CB 0.783 30.424 29.762 -0.202 0.000 1.445 336 H HN 0.025 nan 8.280 nan 0.000 0.494 337 L N 1.528 122.785 121.223 0.057 0.000 2.397 337 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 337 L C -0.088 176.858 176.870 0.126 0.000 1.148 337 L CA -0.337 54.570 54.840 0.111 0.000 0.825 337 L CB 0.597 42.700 42.059 0.072 0.000 1.117 337 L HN 0.150 nan 8.230 nan 0.000 0.456 338 Y N 4.627 124.970 120.300 0.072 0.000 2.636 338 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 338 Y C 0.093 176.016 175.900 0.038 0.000 1.286 338 Y CA -0.118 58.012 58.100 0.051 0.000 1.688 338 Y CB -0.162 38.349 38.460 0.087 0.000 1.662 338 Y HN 0.330 nan 8.280 nan 0.000 0.465 339 I N 3.290 123.797 120.570 -0.105 0.000 2.437 339 I HA 0.212 4.382 4.170 -0.000 0.000 0.298 339 I C -0.701 175.260 176.117 -0.259 0.000 0.984 339 I CA -0.521 60.712 61.300 -0.111 0.000 1.214 339 I CB 1.498 39.437 38.000 -0.102 0.000 1.365 339 I HN 0.335 nan 8.210 nan 0.000 0.469 340 D N 5.765 126.021 120.400 -0.239 0.000 2.542 340 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 340 D C -0.686 175.193 176.300 -0.702 0.000 1.222 340 D CA -0.344 53.388 54.000 -0.447 0.000 0.895 340 D CB 1.220 41.858 40.800 -0.270 0.000 1.207 340 D HN 0.079 nan 8.370 nan 0.000 0.558 341 I N 2.887 123.005 120.570 -0.754 0.000 2.532 341 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 341 I C -0.056 175.543 176.117 -0.863 0.000 1.014 341 I CA -0.355 60.577 61.300 -0.612 0.000 1.340 341 I CB 0.208 37.944 38.000 -0.439 0.000 1.422 341 I HN 0.326 nan 8.210 nan 0.000 0.528 342 F N 2.640 122.577 119.950 -0.021 0.000 2.569 342 F HA 0.410 4.937 4.527 -0.000 0.000 0.312 342 F C 0.296 176.102 175.800 0.011 0.000 1.109 342 F CA -0.823 57.175 58.000 -0.004 0.000 0.919 342 F CB 2.222 41.227 39.000 0.009 0.000 1.211 342 F HN 0.393 nan 8.300 nan 0.000 0.446 343 D N 0.000 120.526 120.400 0.210 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 0.079 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683