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 2hyb_1_B DATA FIRST_RESID 205 DATA SEQUENCE VKKFMYLNRK APYGTIYAWE ALEVVLIGAA FDQDVCVLFL DDGVYQLTRG DATA SEQUENCE QDTKGIGMKN FSPTYRTLGD YEVRRIYVDR DSLEARGLTQ DDLVEIAFED DATA SEQUENCE METEEEFDNI VEVIDSARVS ELMNESDAVF SF 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 205 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V C 0.000 176.027 176.094 -0.112 0.000 1.182 205 V CA 0.000 62.261 62.300 -0.066 0.000 1.235 205 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 206 K N 1.516 121.789 120.400 -0.212 0.000 2.118 206 K HA 0.530 4.850 4.320 -0.000 0.000 0.264 206 K C -0.521 175.859 176.600 -0.367 0.000 1.000 206 K CA -0.510 55.605 56.287 -0.287 0.000 0.929 206 K CB 1.312 33.578 32.500 -0.390 0.000 1.021 206 K HN 0.107 nan 8.250 nan 0.000 0.463 207 K N 2.701 122.983 120.400 -0.196 0.000 2.240 207 K HA 0.271 4.591 4.320 -0.000 0.000 0.271 207 K C -1.497 175.161 176.600 0.096 0.000 1.018 207 K CA -0.046 56.196 56.287 -0.076 0.000 0.874 207 K CB 0.318 32.817 32.500 -0.002 0.000 1.098 207 K HN 0.400 nan 8.250 nan 0.000 0.458 208 F N 4.775 124.731 119.950 0.010 0.000 2.467 208 F HA 0.412 4.939 4.527 0.000 0.000 0.336 208 F C 0.120 175.890 175.800 -0.049 0.000 1.123 208 F CA -1.285 56.685 58.000 -0.049 0.000 0.964 208 F CB 1.869 40.891 39.000 0.036 0.000 1.136 208 F HN 0.232 nan 8.300 nan 0.000 0.447 209 M N 4.719 124.349 119.600 0.050 0.000 2.294 209 M HA 0.406 4.886 4.480 -0.000 0.000 0.335 209 M C -1.909 174.371 176.300 -0.032 0.000 1.079 209 M CA -0.645 54.683 55.300 0.046 0.000 0.982 209 M CB 1.229 33.849 32.600 0.034 0.000 1.651 209 M HN 0.517 nan 8.290 nan 0.000 0.437 210 Y N 5.238 125.683 120.300 0.242 0.000 2.593 210 Y HA 0.341 4.891 4.550 -0.000 0.000 0.331 210 Y C -0.546 175.435 175.900 0.134 0.000 0.986 210 Y CA -0.642 57.619 58.100 0.270 0.000 1.262 210 Y CB 0.828 39.389 38.460 0.169 0.000 1.098 210 Y HN 0.564 nan 8.280 nan 0.000 0.506 211 L N 5.555 126.934 121.223 0.260 0.000 2.325 211 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 211 L C -0.740 176.224 176.870 0.157 0.000 1.089 211 L CA 0.021 54.941 54.840 0.134 0.000 0.836 211 L CB -0.105 41.994 42.059 0.067 0.000 1.184 211 L HN 0.459 nan 8.230 nan 0.000 0.444 212 N N 5.758 124.451 118.700 -0.012 0.000 2.476 212 N HA 0.356 5.096 4.740 -0.000 0.000 0.257 212 N C 0.058 175.589 175.510 0.034 0.000 0.970 212 N CA -0.319 52.719 53.050 -0.019 0.000 0.938 212 N CB 1.477 39.792 38.487 -0.287 0.000 1.144 212 N HN 0.605 nan 8.380 nan 0.000 0.500 213 R N 0.783 121.335 120.500 0.086 0.000 2.509 213 R HA 0.208 4.548 4.340 -0.000 0.000 0.297 213 R C -0.134 176.231 176.300 0.109 0.000 0.951 213 R CA -0.032 56.119 56.100 0.084 0.000 1.103 213 R CB 0.966 31.295 30.300 0.048 0.000 1.283 213 R HN 0.243 nan 8.270 nan 0.000 0.534 214 K N 0.882 121.367 120.400 0.142 0.000 2.156 214 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 214 K C -0.364 176.377 176.600 0.234 0.000 0.955 214 K CA -0.553 55.837 56.287 0.172 0.000 0.855 214 K CB 1.910 34.513 32.500 0.172 0.000 1.101 214 K HN -0.023 nan 8.250 nan 0.000 0.434 215 A N 2.933 125.901 122.820 0.245 0.000 2.366 215 A HA 0.340 4.660 4.320 -0.000 0.000 0.249 215 A C -2.113 175.623 177.584 0.254 0.000 1.084 215 A CA -0.944 51.257 52.037 0.274 0.000 0.794 215 A CB -0.327 18.813 19.000 0.233 0.000 1.034 215 A HN 0.485 nan 8.150 nan 0.000 0.491 216 P HA 0.384 nan 4.420 nan 0.000 0.281 216 P C -0.507 176.922 177.300 0.214 0.000 1.264 216 P CA -0.038 63.172 63.100 0.185 0.000 0.824 216 P CB 0.533 32.293 31.700 0.099 0.000 1.092 217 Y N -0.634 119.844 120.300 0.297 0.000 3.300 217 Y HA -0.330 4.220 4.550 -0.000 0.000 0.453 217 Y C 2.149 178.128 175.900 0.131 0.000 1.180 217 Y CA 1.880 60.100 58.100 0.199 0.000 2.522 217 Y CB -2.602 35.937 38.460 0.131 0.000 0.854 217 Y HN 0.507 nan 8.280 nan 0.000 0.511 218 G N -0.526 108.420 108.800 0.244 0.000 2.422 218 G HA2 0.199 4.159 3.960 -0.000 0.000 0.218 218 G HA3 0.199 4.159 3.960 -0.000 0.000 0.218 218 G C 0.595 175.586 174.900 0.152 0.000 1.140 218 G CA 1.485 46.690 45.100 0.176 0.000 0.775 218 G HN 0.626 nan 8.290 nan 0.000 0.545 219 T N -3.456 111.195 114.554 0.162 0.000 2.900 219 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 219 T C 0.774 175.480 174.700 0.010 0.000 1.142 219 T CA -0.718 61.452 62.100 0.116 0.000 1.007 219 T CB 2.005 71.080 68.868 0.345 0.000 1.156 219 T HN -0.081 nan 8.240 nan 0.000 0.490 220 I N 0.471 120.915 120.570 -0.211 0.000 3.111 220 I HA 0.019 4.189 4.170 -0.000 0.000 0.272 220 I C 1.323 177.301 176.117 -0.232 0.000 1.268 220 I CA 0.352 61.518 61.300 -0.223 0.000 1.467 220 I CB -0.180 37.668 38.000 -0.254 0.000 1.087 220 I HN 0.774 nan 8.210 nan 0.000 0.467 221 Y N 0.915 121.233 120.300 0.030 0.000 2.139 221 Y HA -0.369 4.181 4.550 -0.000 0.000 0.282 221 Y C 2.632 178.517 175.900 -0.026 0.000 1.179 221 Y CA 1.481 59.605 58.100 0.040 0.000 1.161 221 Y CB -1.018 37.518 38.460 0.128 0.000 0.970 221 Y HN 0.291 nan 8.280 nan 0.000 0.511 222 A N 0.453 123.385 122.820 0.186 0.000 1.841 222 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 222 A C 2.153 179.790 177.584 0.088 0.000 1.199 222 A CA 1.729 53.899 52.037 0.220 0.000 0.621 222 A CB -1.592 17.650 19.000 0.403 0.000 0.835 222 A HN 0.790 nan 8.150 nan 0.000 0.445 223 W N 0.674 121.670 121.300 -0.506 0.000 2.311 223 W HA -0.234 4.426 4.660 -0.000 0.000 0.326 223 W C 2.079 178.274 176.519 -0.540 0.000 1.239 223 W CA 1.654 58.446 57.345 -0.922 0.000 1.258 223 W CB -0.182 28.492 29.460 -1.309 0.000 1.165 223 W HN 0.513 nan 8.180 nan 0.000 0.466 224 E N 0.183 120.053 120.200 -0.550 0.000 2.267 224 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 224 E C 2.145 178.399 176.600 -0.577 0.000 0.998 224 E CA 0.855 56.868 56.400 -0.644 0.000 0.830 224 E CB -0.297 29.148 29.700 -0.426 0.000 0.751 224 E HN 0.344 nan 8.360 nan 0.000 0.491 225 A N 1.388 123.840 122.820 -0.613 0.000 1.854 225 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 225 A C 2.147 179.287 177.584 -0.740 0.000 1.192 225 A CA 0.751 52.151 52.037 -1.061 0.000 0.611 225 A CB -0.567 17.723 19.000 -1.183 0.000 0.832 225 A HN 0.219 nan 8.150 nan 0.000 0.442 226 L N 0.411 121.344 121.223 -0.484 0.000 2.051 226 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 226 L C 2.264 178.836 176.870 -0.497 0.000 1.076 226 L CA 2.452 57.057 54.840 -0.392 0.000 0.758 226 L CB -0.773 41.159 42.059 -0.212 0.000 0.890 226 L HN 0.450 nan 8.230 nan 0.000 0.433 227 E N -0.561 119.265 120.200 -0.624 0.000 2.070 227 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 227 E C 2.248 178.568 176.600 -0.467 0.000 1.004 227 E CA 1.820 57.852 56.400 -0.613 0.000 0.805 227 E CB -0.639 28.614 29.700 -0.744 0.000 0.744 227 E HN 0.488 nan 8.360 nan 0.000 0.451 228 V N 1.270 120.891 119.914 -0.487 0.000 2.407 228 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 228 V C 2.619 178.405 176.094 -0.514 0.000 1.055 228 V CA 1.318 63.363 62.300 -0.424 0.000 1.049 228 V CB -0.609 30.990 31.823 -0.374 0.000 0.662 228 V HN 0.051 nan 8.190 nan 0.000 0.455 229 V N 0.034 119.495 119.914 -0.755 0.000 2.261 229 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 229 V C 2.366 178.236 176.094 -0.375 0.000 1.047 229 V CA 2.132 63.965 62.300 -0.778 0.000 1.015 229 V CB -0.644 30.748 31.823 -0.718 0.000 0.642 229 V HN 0.437 nan 8.190 nan 0.000 0.446 230 L N -0.568 120.405 121.223 -0.416 0.000 2.013 230 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 230 L C 2.504 179.294 176.870 -0.133 0.000 1.073 230 L CA 1.472 56.049 54.840 -0.439 0.000 0.753 230 L CB -0.695 41.024 42.059 -0.566 0.000 0.890 230 L HN 0.271 nan 8.230 nan 0.000 0.432 231 I N 0.357 120.862 120.570 -0.108 0.000 2.394 231 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 231 I C 2.521 178.767 176.117 0.214 0.000 1.136 231 I CA 1.587 62.916 61.300 0.049 0.000 1.425 231 I CB -1.629 36.370 38.000 -0.002 0.000 1.079 231 I HN 0.243 nan 8.210 nan 0.000 0.425 232 G N 0.071 108.948 108.800 0.129 0.000 2.650 232 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 232 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 232 G C 1.814 176.942 174.900 0.379 0.000 1.136 232 G CA 0.643 45.906 45.100 0.272 0.000 0.789 232 G HN 0.441 nan 8.290 nan 0.000 0.536 233 A N 1.388 124.369 122.820 0.269 0.000 1.933 233 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 233 A C 2.736 180.481 177.584 0.268 0.000 1.175 233 A CA 2.023 54.223 52.037 0.273 0.000 0.628 233 A CB -0.658 18.522 19.000 0.300 0.000 0.814 233 A HN 0.711 nan 8.150 nan 0.000 0.444 234 A N -1.583 121.390 122.820 0.255 0.000 2.125 234 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 234 A C 1.466 179.039 177.584 -0.018 0.000 1.156 234 A CA 1.093 53.180 52.037 0.083 0.000 0.671 234 A CB -0.674 18.306 19.000 -0.032 0.000 0.794 234 A HN 0.474 nan 8.150 nan 0.000 0.459 235 F N 1.120 121.134 119.950 0.107 0.000 2.732 235 F HA 0.098 4.625 4.527 0.000 0.000 0.303 235 F C 0.441 176.288 175.800 0.078 0.000 1.110 235 F CA -0.232 57.826 58.000 0.098 0.000 1.355 235 F CB -0.127 38.953 39.000 0.133 0.000 1.081 235 F HN 0.447 nan 8.300 nan 0.000 0.565 236 D N 0.371 120.906 120.400 0.226 0.000 2.894 236 D HA -0.235 4.405 4.640 -0.000 0.000 0.216 236 D C -0.452 175.912 176.300 0.106 0.000 1.245 236 D CA 0.313 54.403 54.000 0.150 0.000 0.728 236 D CB -0.726 40.132 40.800 0.098 0.000 0.924 236 D HN 0.256 nan 8.370 nan 0.000 0.395 237 Q N 0.336 120.193 119.800 0.095 0.000 2.241 237 Q HA 0.281 4.621 4.340 -0.000 0.000 0.262 237 Q C 0.002 175.992 176.000 -0.016 0.000 1.014 237 Q CA -0.703 55.065 55.803 -0.059 0.000 0.885 237 Q CB 1.187 29.739 28.738 -0.310 0.000 1.311 237 Q HN 0.264 nan 8.270 nan 0.000 0.461 238 D N 1.478 121.837 120.400 -0.068 0.000 2.367 238 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 238 D C -0.896 175.441 176.300 0.062 0.000 1.300 238 D CA 0.141 54.144 54.000 0.006 0.000 0.959 238 D CB 0.195 40.989 40.800 -0.010 0.000 1.064 238 D HN 0.072 nan 8.370 nan 0.000 0.509 239 V N 3.767 123.769 119.914 0.146 0.000 2.532 239 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 239 V C 0.442 176.677 176.094 0.236 0.000 1.041 239 V CA -0.732 61.727 62.300 0.264 0.000 0.926 239 V CB 1.458 33.500 31.823 0.364 0.000 0.992 239 V HN 0.799 nan 8.190 nan 0.000 0.457 240 C N 3.805 123.281 119.300 0.293 0.000 2.686 240 C HA 0.862 5.322 4.460 -0.000 0.000 0.318 240 C C -0.823 174.367 174.990 0.333 0.000 1.160 240 C CA -0.683 58.499 59.018 0.272 0.000 1.396 240 C CB 0.721 28.662 27.740 0.335 0.000 1.924 240 C HN 0.572 nan 8.230 nan 0.000 0.471 241 V N 4.151 124.232 119.914 0.279 0.000 2.417 241 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 241 V C -0.271 175.964 176.094 0.234 0.000 1.024 241 V CA -0.225 62.225 62.300 0.250 0.000 0.861 241 V CB 1.236 33.193 31.823 0.224 0.000 0.985 241 V HN 0.901 nan 8.190 nan 0.000 0.436 242 L N 5.847 127.135 121.223 0.110 0.000 2.341 242 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 242 L C -1.243 175.568 176.870 -0.099 0.000 1.005 242 L CA -0.021 54.914 54.840 0.158 0.000 0.818 242 L CB 1.448 43.611 42.059 0.173 0.000 1.259 242 L HN 0.429 nan 8.230 nan 0.000 0.418 243 F N 6.221 126.244 119.950 0.122 0.000 2.411 243 F HA 0.684 5.211 4.527 -0.000 0.000 0.352 243 F C -0.303 175.527 175.800 0.050 0.000 1.123 243 F CA -0.546 57.500 58.000 0.077 0.000 1.044 243 F CB 1.676 40.694 39.000 0.029 0.000 1.135 243 F HN 0.384 nan 8.300 nan 0.000 0.461 244 L N 3.191 124.502 121.223 0.146 0.000 2.393 244 L HA 0.612 4.952 4.340 -0.000 0.000 0.260 244 L C -0.207 176.699 176.870 0.060 0.000 1.002 244 L CA -0.288 54.603 54.840 0.085 0.000 0.818 244 L CB 1.363 43.455 42.059 0.055 0.000 1.369 244 L HN 0.709 nan 8.230 nan 0.000 0.412 245 D N 1.061 121.476 120.400 0.026 0.000 3.321 245 D HA -0.274 4.366 4.640 -0.000 0.000 0.178 245 D C 0.167 176.465 176.300 -0.002 0.000 1.208 245 D CA 1.491 55.498 54.000 0.012 0.000 1.074 245 D CB -0.224 40.596 40.800 0.032 0.000 0.560 245 D HN 0.781 nan 8.370 nan 0.000 0.618 246 D N 0.662 121.095 120.400 0.056 0.000 2.384 246 D HA 0.008 4.648 4.640 -0.000 0.000 0.222 246 D C 1.913 178.310 176.300 0.163 0.000 0.976 246 D CA 1.274 55.351 54.000 0.129 0.000 0.915 246 D CB -0.683 40.263 40.800 0.242 0.000 0.896 246 D HN 0.466 nan 8.370 nan 0.000 0.523 247 G N 0.992 109.877 108.800 0.143 0.000 2.432 247 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 247 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 247 G C 1.868 176.942 174.900 0.290 0.000 1.135 247 G CA 1.198 46.433 45.100 0.225 0.000 0.767 247 G HN 0.373 nan 8.290 nan 0.000 0.550 248 V N -2.074 117.911 119.914 0.119 0.000 2.469 248 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 248 V C 2.269 178.333 176.094 -0.049 0.000 1.064 248 V CA 1.596 63.889 62.300 -0.010 0.000 1.066 248 V CB -1.150 30.581 31.823 -0.154 0.000 0.667 248 V HN 0.485 nan 8.190 nan 0.000 0.461 249 Y N 0.597 120.929 120.300 0.054 0.000 2.569 249 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 249 Y C 2.854 178.755 175.900 0.002 0.000 1.144 249 Y CA 1.395 59.511 58.100 0.026 0.000 1.321 249 Y CB -0.205 38.294 38.460 0.064 0.000 0.982 249 Y HN 0.346 nan 8.280 nan 0.000 0.558 250 Q N -0.070 119.825 119.800 0.158 0.000 2.167 250 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 250 Q C 1.342 177.118 176.000 -0.374 0.000 0.970 250 Q CA 0.915 56.737 55.803 0.033 0.000 0.855 250 Q CB 0.015 28.909 28.738 0.260 0.000 0.911 250 Q HN 0.529 nan 8.270 nan 0.000 0.438 251 L N 1.373 122.328 121.223 -0.447 0.000 2.728 251 L HA 0.121 4.461 4.340 -0.000 0.000 0.235 251 L C 0.720 177.426 176.870 -0.274 0.000 1.197 251 L CA -0.427 54.076 54.840 -0.563 0.000 0.992 251 L CB -0.215 41.402 42.059 -0.736 0.000 1.263 251 L HN 0.156 nan 8.230 nan 0.000 0.484 252 T N -1.051 113.424 114.554 -0.132 0.000 2.860 252 T HA 0.270 4.620 4.350 -0.000 0.000 0.299 252 T C 0.343 175.004 174.700 -0.065 0.000 1.045 252 T CA -0.650 61.421 62.100 -0.048 0.000 1.071 252 T CB 0.997 69.894 68.868 0.049 0.000 0.985 252 T HN 0.391 nan 8.240 nan 0.000 0.537 253 R N 0.221 120.694 120.500 -0.045 0.000 2.668 253 R HA 0.631 4.971 4.340 -0.000 0.000 0.279 253 R C 0.727 177.007 176.300 -0.034 0.000 0.976 253 R CA -0.586 55.489 56.100 -0.041 0.000 0.978 253 R CB 0.866 31.144 30.300 -0.036 0.000 1.133 253 R HN 1.202 nan 8.270 nan 0.000 0.484 254 G N 0.769 109.547 108.800 -0.037 0.000 2.131 254 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 254 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 254 G C -0.220 174.646 174.900 -0.057 0.000 0.990 254 G CA -0.102 44.974 45.100 -0.041 0.000 0.671 254 G HN 0.631 nan 8.290 nan 0.000 0.521 255 Q N 0.309 120.069 119.800 -0.066 0.000 2.311 255 Q HA 0.415 4.755 4.340 -0.000 0.000 0.272 255 Q C -0.554 175.375 176.000 -0.119 0.000 1.012 255 Q CA 0.457 56.199 55.803 -0.102 0.000 0.891 255 Q CB 0.825 29.508 28.738 -0.092 0.000 1.201 255 Q HN 0.258 nan 8.270 nan 0.000 0.391 256 D N 1.284 121.593 120.400 -0.152 0.000 2.375 256 D HA 0.074 4.714 4.640 -0.000 0.000 0.259 256 D C 0.239 176.428 176.300 -0.186 0.000 1.235 256 D CA -0.415 53.504 54.000 -0.135 0.000 0.924 256 D CB 0.770 41.512 40.800 -0.097 0.000 1.143 256 D HN 0.526 nan 8.370 nan 0.000 0.529 257 T N 0.244 114.665 114.554 -0.221 0.000 3.215 257 T HA -0.010 4.340 4.350 -0.000 0.000 0.254 257 T C 1.485 176.098 174.700 -0.144 0.000 1.149 257 T CA 0.070 62.013 62.100 -0.262 0.000 1.042 257 T CB 0.079 68.778 68.868 -0.281 0.000 0.966 257 T HN 0.076 nan 8.240 nan 0.000 0.534 258 K N 1.724 122.062 120.400 -0.103 0.000 2.063 258 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 258 K C 2.552 179.116 176.600 -0.061 0.000 1.048 258 K CA 1.561 57.809 56.287 -0.066 0.000 0.928 258 K CB -1.274 31.194 32.500 -0.053 0.000 0.713 258 K HN 0.536 nan 8.250 nan 0.000 0.442 259 G N 2.312 111.068 108.800 -0.073 0.000 2.440 259 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 259 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 259 G C 1.492 176.360 174.900 -0.054 0.000 1.154 259 G CA 1.063 46.127 45.100 -0.060 0.000 0.767 259 G HN 0.496 nan 8.290 nan 0.000 0.552 260 I N -2.010 118.518 120.570 -0.070 0.000 3.749 260 I HA 0.456 4.626 4.170 -0.000 0.000 0.314 260 I C 1.396 177.500 176.117 -0.021 0.000 1.267 260 I CA 0.267 61.539 61.300 -0.046 0.000 1.169 260 I CB -0.327 37.637 38.000 -0.059 0.000 1.009 260 I HN 0.171 nan 8.210 nan 0.000 0.444 261 G N 2.004 110.790 108.800 -0.024 0.000 2.305 261 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 261 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 261 G C -0.121 174.787 174.900 0.012 0.000 1.036 261 G CA 0.707 45.803 45.100 -0.006 0.000 0.887 261 G HN 0.535 nan 8.290 nan 0.000 0.505 262 M N -1.195 118.414 119.600 0.014 0.000 2.644 262 M HA 0.433 4.913 4.480 -0.000 0.000 0.304 262 M C 0.287 176.620 176.300 0.056 0.000 1.215 262 M CA -0.937 54.400 55.300 0.061 0.000 0.871 262 M CB 2.150 34.834 32.600 0.140 0.000 1.740 262 M HN 0.099 nan 8.290 nan 0.000 0.464 263 K N 1.867 122.311 120.400 0.073 0.000 2.322 263 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 263 K C -0.581 176.085 176.600 0.111 0.000 1.042 263 K CA -0.060 56.254 56.287 0.045 0.000 0.958 263 K CB 0.540 33.040 32.500 0.001 0.000 0.984 263 K HN 0.731 nan 8.250 nan 0.000 0.473 264 N N 4.349 123.076 118.700 0.044 0.000 2.401 264 N HA 0.032 4.772 4.740 -0.000 0.000 0.255 264 N C 0.232 175.713 175.510 -0.048 0.000 1.110 264 N CA -0.537 52.534 53.050 0.036 0.000 0.949 264 N CB 0.292 38.749 38.487 -0.049 0.000 1.110 264 N HN 0.556 nan 8.380 nan 0.000 0.490 265 F N 2.441 122.265 119.950 -0.209 0.000 2.727 265 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 265 F C 1.991 177.647 175.800 -0.240 0.000 1.097 265 F CA -0.518 57.190 58.000 -0.486 0.000 1.330 265 F CB -0.537 37.723 39.000 -1.232 0.000 1.084 265 F HN 0.355 nan 8.300 nan 0.000 0.578 266 S N 0.821 116.268 115.700 -0.421 0.000 2.383 266 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 266 S C -0.437 174.202 174.600 0.065 0.000 1.030 266 S CA 0.980 59.126 58.200 -0.092 0.000 1.002 266 S CB -1.955 61.198 63.200 -0.078 0.000 0.829 266 S HN 0.285 nan 8.310 nan 0.000 0.467 267 P HA -0.069 nan 4.420 nan 0.000 0.217 267 P C 1.326 178.666 177.300 0.067 0.000 1.148 267 P CA 1.643 64.765 63.100 0.037 0.000 0.834 267 P CB -0.534 31.174 31.700 0.013 0.000 0.783 268 T N -2.251 112.320 114.554 0.029 0.000 2.881 268 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 268 T C 1.359 176.073 174.700 0.025 0.000 1.068 268 T CA 1.223 63.340 62.100 0.028 0.000 1.131 268 T CB -0.918 67.964 68.868 0.022 0.000 0.871 268 T HN 0.207 nan 8.240 nan 0.000 0.479 269 Y N 1.299 121.655 120.300 0.093 0.000 2.200 269 Y HA 0.004 4.554 4.550 0.000 0.000 0.290 269 Y C 2.590 178.535 175.900 0.074 0.000 1.137 269 Y CA 0.712 58.864 58.100 0.087 0.000 1.163 269 Y CB -0.127 38.363 38.460 0.050 0.000 0.988 269 Y HN 0.009 nan 8.280 nan 0.000 0.518 270 R N -0.205 120.427 120.500 0.219 0.000 2.357 270 R HA -0.078 4.262 4.340 -0.000 0.000 0.202 270 R C 1.458 177.852 176.300 0.156 0.000 1.047 270 R CA 1.460 57.651 56.100 0.151 0.000 1.034 270 R CB -0.500 29.863 30.300 0.104 0.000 0.875 270 R HN 0.370 nan 8.270 nan 0.000 0.473 271 T N -3.210 111.454 114.554 0.183 0.000 3.085 271 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 271 T C 1.528 176.434 174.700 0.343 0.000 1.019 271 T CA -0.265 61.974 62.100 0.231 0.000 0.910 271 T CB 0.103 69.121 68.868 0.250 0.000 1.059 271 T HN 0.065 nan 8.240 nan 0.000 0.542 272 L N 0.734 122.121 121.223 0.273 0.000 2.265 272 L HA 0.151 4.491 4.340 -0.000 0.000 0.215 272 L C 2.843 179.922 176.870 0.347 0.000 1.117 272 L CA 1.187 56.198 54.840 0.284 0.000 0.782 272 L CB -0.637 41.538 42.059 0.194 0.000 0.914 272 L HN 0.537 nan 8.230 nan 0.000 0.441 273 G N -0.274 108.718 108.800 0.319 0.000 2.402 273 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 273 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 273 G C 1.105 176.182 174.900 0.295 0.000 1.162 273 G CA 0.639 45.979 45.100 0.400 0.000 0.777 273 G HN 0.329 nan 8.290 nan 0.000 0.539 274 D N -0.276 120.229 120.400 0.175 0.000 2.351 274 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 274 D C 0.835 177.074 176.300 -0.102 0.000 0.968 274 D CA 0.703 54.695 54.000 -0.014 0.000 0.899 274 D CB -0.086 40.655 40.800 -0.099 0.000 0.907 274 D HN 0.491 nan 8.370 nan 0.000 0.514 275 Y N 0.295 120.662 120.300 0.112 0.000 2.571 275 Y HA 0.142 4.692 4.550 0.000 0.000 0.275 275 Y C 0.274 176.263 175.900 0.149 0.000 1.179 275 Y CA -0.294 57.870 58.100 0.106 0.000 1.242 275 Y CB -0.020 38.491 38.460 0.086 0.000 1.126 275 Y HN -0.149 nan 8.280 nan 0.000 0.524 276 E N -1.039 119.354 120.200 0.321 0.000 2.637 276 E HA -0.170 4.180 4.350 -0.000 0.000 0.265 276 E C -0.794 175.993 176.600 0.311 0.000 1.073 276 E CA 0.257 56.883 56.400 0.376 0.000 0.778 276 E CB -1.595 28.261 29.700 0.259 0.000 1.362 276 E HN 0.060 nan 8.360 nan 0.000 0.413 277 V N 1.338 121.422 119.914 0.284 0.000 2.304 277 V HA 0.144 4.264 4.120 -0.000 0.000 0.262 277 V C 1.152 177.241 176.094 -0.009 0.000 1.061 277 V CA 0.215 62.605 62.300 0.151 0.000 0.872 277 V CB 1.064 32.984 31.823 0.161 0.000 1.077 277 V HN 0.167 nan 8.190 nan 0.000 0.480 278 R N 3.970 124.359 120.500 -0.184 0.000 2.112 278 R HA 0.141 4.481 4.340 -0.000 0.000 0.216 278 R C 0.952 177.030 176.300 -0.371 0.000 1.080 278 R CA 0.959 56.747 56.100 -0.520 0.000 0.996 278 R CB 0.231 30.174 30.300 -0.596 0.000 0.902 278 R HN 0.403 nan 8.270 nan 0.000 0.449 279 R N 1.289 121.651 120.500 -0.231 0.000 2.235 279 R HA 0.277 4.617 4.340 -0.000 0.000 0.338 279 R C -0.655 175.418 176.300 -0.378 0.000 1.087 279 R CA -0.130 55.767 56.100 -0.340 0.000 0.948 279 R CB 0.134 30.399 30.300 -0.058 0.000 1.099 279 R HN 0.240 nan 8.270 nan 0.000 0.483 280 I N 4.941 125.158 120.570 -0.588 0.000 2.521 280 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 280 I C -0.716 175.191 176.117 -0.350 0.000 1.054 280 I CA -0.758 60.381 61.300 -0.268 0.000 1.117 280 I CB 0.778 38.739 38.000 -0.066 0.000 1.217 280 I HN 0.376 nan 8.210 nan 0.000 0.469 281 Y N 4.696 125.101 120.300 0.175 0.000 2.488 281 Y HA 0.714 5.264 4.550 0.000 0.000 0.325 281 Y C 0.188 176.207 175.900 0.198 0.000 1.204 281 Y CA -1.066 57.114 58.100 0.135 0.000 1.229 281 Y CB 1.668 40.186 38.460 0.096 0.000 1.274 281 Y HN 0.091 nan 8.280 nan 0.000 0.493 282 V N 1.059 121.140 119.914 0.279 0.000 2.668 282 V HA 0.115 4.235 4.120 -0.000 0.000 0.304 282 V C -1.213 174.953 176.094 0.120 0.000 1.071 282 V CA -1.084 61.324 62.300 0.180 0.000 0.894 282 V CB 1.897 33.743 31.823 0.038 0.000 1.008 282 V HN 0.766 nan 8.190 nan 0.000 0.425 283 D N 3.537 123.999 120.400 0.103 0.000 2.382 283 D HA 0.149 4.789 4.640 -0.000 0.000 0.259 283 D C 1.537 177.849 176.300 0.019 0.000 1.224 283 D CA -0.047 53.985 54.000 0.052 0.000 0.894 283 D CB 0.883 41.708 40.800 0.043 0.000 1.127 283 D HN 0.602 nan 8.370 nan 0.000 0.487 284 R N 2.813 123.321 120.500 0.013 0.000 2.075 284 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 284 R C 0.741 177.035 176.300 -0.011 0.000 1.126 284 R CA 0.828 56.927 56.100 -0.002 0.000 0.963 284 R CB -0.333 29.969 30.300 0.003 0.000 0.858 284 R HN 0.343 nan 8.270 nan 0.000 0.435 285 D N 1.316 121.711 120.400 -0.007 0.000 2.133 285 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 285 D C 1.971 178.259 176.300 -0.021 0.000 0.997 285 D CA 1.709 55.703 54.000 -0.011 0.000 0.840 285 D CB -0.198 40.598 40.800 -0.007 0.000 0.947 285 D HN 0.228 nan 8.370 nan 0.000 0.452 286 S N 0.085 115.770 115.700 -0.026 0.000 2.368 286 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 286 S C 2.178 176.723 174.600 -0.092 0.000 1.030 286 S CA 0.512 58.681 58.200 -0.053 0.000 0.999 286 S CB -0.160 63.013 63.200 -0.046 0.000 0.844 286 S HN 0.255 nan 8.310 nan 0.000 0.459 287 L N 1.121 122.297 121.223 -0.079 0.000 2.027 287 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 287 L C 2.725 179.560 176.870 -0.059 0.000 1.074 287 L CA 1.411 56.196 54.840 -0.092 0.000 0.745 287 L CB -0.546 41.475 42.059 -0.063 0.000 0.898 287 L HN 0.371 nan 8.230 nan 0.000 0.433 288 E N 0.544 120.723 120.200 -0.035 0.000 2.085 288 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 288 E C 2.185 178.778 176.600 -0.013 0.000 0.994 288 E CA 1.257 57.647 56.400 -0.018 0.000 0.801 288 E CB 0.010 29.703 29.700 -0.012 0.000 0.743 288 E HN 0.455 nan 8.360 nan 0.000 0.453 289 A N 0.920 123.729 122.820 -0.019 0.000 1.972 289 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 289 A C 1.938 179.525 177.584 0.005 0.000 1.169 289 A CA 1.218 53.251 52.037 -0.006 0.000 0.635 289 A CB -0.255 18.740 19.000 -0.009 0.000 0.810 289 A HN 0.172 nan 8.150 nan 0.000 0.446 290 R N -1.239 119.251 120.500 -0.017 0.000 2.359 290 R HA 0.296 4.636 4.340 -0.000 0.000 0.231 290 R C 0.897 177.226 176.300 0.048 0.000 0.913 290 R CA 0.402 56.517 56.100 0.024 0.000 1.075 290 R CB 0.051 30.298 30.300 -0.089 0.000 1.087 290 R HN 0.561 nan 8.270 nan 0.000 0.515 291 G N 1.765 110.577 108.800 0.021 0.000 2.295 291 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 291 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 291 G C -0.184 174.729 174.900 0.022 0.000 1.055 291 G CA 0.139 45.253 45.100 0.025 0.000 0.922 291 G HN 0.184 nan 8.290 nan 0.000 0.503 292 L N -0.469 120.754 121.223 -0.000 0.000 2.323 292 L HA 0.915 5.255 4.340 -0.000 0.000 0.265 292 L C 0.621 177.480 176.870 -0.017 0.000 1.012 292 L CA -0.583 54.254 54.840 -0.005 0.000 0.820 292 L CB 2.488 44.532 42.059 -0.025 0.000 1.334 292 L HN 0.394 nan 8.230 nan 0.000 0.427 293 T N -3.389 111.155 114.554 -0.016 0.000 2.901 293 T HA 0.189 4.539 4.350 -0.000 0.000 0.293 293 T C 0.263 174.948 174.700 -0.026 0.000 1.084 293 T CA -0.690 61.399 62.100 -0.017 0.000 1.008 293 T CB 1.820 70.682 68.868 -0.009 0.000 1.170 293 T HN 0.653 nan 8.240 nan 0.000 0.509 294 Q N -0.106 119.679 119.800 -0.026 0.000 2.449 294 Q HA -0.179 4.161 4.340 -0.000 0.000 0.214 294 Q C 0.711 176.692 176.000 -0.032 0.000 0.986 294 Q CA 1.942 57.724 55.803 -0.035 0.000 0.893 294 Q CB -0.420 28.303 28.738 -0.026 0.000 0.940 294 Q HN 0.754 nan 8.270 nan 0.000 0.477 295 D N 0.027 120.414 120.400 -0.021 0.000 2.317 295 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 295 D C 0.661 176.949 176.300 -0.020 0.000 0.966 295 D CA 0.888 54.878 54.000 -0.017 0.000 0.876 295 D CB 0.149 40.944 40.800 -0.009 0.000 0.927 295 D HN 0.338 nan 8.370 nan 0.000 0.519 296 D N -0.260 120.127 120.400 -0.022 0.000 2.349 296 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 296 D C 0.632 176.909 176.300 -0.038 0.000 1.016 296 D CA 0.235 54.224 54.000 -0.018 0.000 0.870 296 D CB 0.907 41.707 40.800 0.000 0.000 0.917 296 D HN 0.244 nan 8.370 nan 0.000 0.524 297 L N 0.971 122.157 121.223 -0.061 0.000 2.400 297 L HA 0.334 4.674 4.340 -0.000 0.000 0.264 297 L C 0.593 177.411 176.870 -0.086 0.000 1.061 297 L CA -1.067 53.712 54.840 -0.101 0.000 0.799 297 L CB 1.402 43.375 42.059 -0.142 0.000 1.240 297 L HN -0.233 nan 8.230 nan 0.000 0.461 298 V N -1.886 117.961 119.914 -0.111 0.000 2.863 298 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 298 V C -0.231 175.828 176.094 -0.058 0.000 1.061 298 V CA -0.789 61.469 62.300 -0.069 0.000 1.024 298 V CB 1.230 33.016 31.823 -0.061 0.000 1.049 298 V HN 0.772 nan 8.190 nan 0.000 0.471 299 E N 2.486 122.674 120.200 -0.019 0.000 2.231 299 E HA 0.612 4.962 4.350 -0.000 0.000 0.277 299 E C -1.042 175.574 176.600 0.028 0.000 0.999 299 E CA -0.549 55.851 56.400 0.001 0.000 0.827 299 E CB 2.317 32.027 29.700 0.016 0.000 1.101 299 E HN 0.646 nan 8.360 nan 0.000 0.393 300 I N 2.509 123.105 120.570 0.042 0.000 2.464 300 I HA 0.282 4.452 4.170 -0.000 0.000 0.277 300 I C 0.023 176.217 176.117 0.129 0.000 1.040 300 I CA -0.618 60.734 61.300 0.086 0.000 1.153 300 I CB 1.286 39.336 38.000 0.083 0.000 1.274 300 I HN 0.528 nan 8.210 nan 0.000 0.469 301 A N 6.076 128.981 122.820 0.143 0.000 2.406 301 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 301 A C -0.872 176.886 177.584 0.290 0.000 1.082 301 A CA 0.302 52.452 52.037 0.188 0.000 0.786 301 A CB 0.447 19.523 19.000 0.127 0.000 1.029 301 A HN 0.635 nan 8.150 nan 0.000 0.495 302 F N 0.328 120.371 119.950 0.155 0.000 2.622 302 F HA 0.477 5.004 4.527 0.000 0.000 0.318 302 F C -0.945 174.991 175.800 0.227 0.000 1.135 302 F CA -0.448 57.656 58.000 0.173 0.000 1.015 302 F CB 1.546 40.645 39.000 0.165 0.000 1.275 302 F HN 0.751 nan 8.300 nan 0.000 0.457 303 E N 3.549 123.413 120.200 -0.561 0.000 2.218 303 E HA 0.267 4.617 4.350 -0.000 0.000 0.263 303 E C -1.687 174.488 176.600 -0.707 0.000 0.879 303 E CA -0.948 55.207 56.400 -0.407 0.000 0.762 303 E CB 1.959 31.521 29.700 -0.230 0.000 1.166 303 E HN 0.428 nan 8.360 nan 0.000 0.415 304 D N 4.442 124.654 120.400 -0.314 0.000 2.508 304 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 304 D C 0.658 176.902 176.300 -0.094 0.000 1.171 304 D CA -0.362 53.567 54.000 -0.117 0.000 1.006 304 D CB 0.631 41.588 40.800 0.262 0.000 1.073 304 D HN 0.566 nan 8.370 nan 0.000 0.513 305 M N 2.413 121.922 119.600 -0.153 0.000 2.426 305 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 305 M C 1.410 177.683 176.300 -0.045 0.000 1.068 305 M CA 1.362 56.603 55.300 -0.098 0.000 1.066 305 M CB -0.111 32.428 32.600 -0.101 0.000 1.399 305 M HN 0.255 nan 8.290 nan 0.000 0.449 306 E N -0.873 119.317 120.200 -0.016 0.000 2.358 306 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 306 E C 1.118 177.728 176.600 0.017 0.000 1.010 306 E CA 1.421 57.826 56.400 0.009 0.000 0.856 306 E CB 0.011 29.732 29.700 0.035 0.000 0.795 306 E HN 0.590 nan 8.360 nan 0.000 0.504 307 T N -3.416 111.149 114.554 0.019 0.000 3.332 307 T HA 0.317 4.667 4.350 -0.000 0.000 0.304 307 T C 0.506 175.203 174.700 -0.005 0.000 0.971 307 T CA 0.390 62.503 62.100 0.021 0.000 0.954 307 T CB 0.184 69.085 68.868 0.055 0.000 1.175 307 T HN 0.061 nan 8.240 nan 0.000 0.519 308 E N 1.987 122.168 120.200 -0.031 0.000 4.584 308 E HA -0.252 4.098 4.350 -0.000 0.000 0.282 308 E C 0.051 176.589 176.600 -0.104 0.000 0.747 308 E CA 2.073 58.436 56.400 -0.061 0.000 1.563 308 E CB -1.917 27.753 29.700 -0.050 0.000 1.779 308 E HN 0.969 nan 8.360 nan 0.000 0.408 309 E N 1.591 121.727 120.200 -0.108 0.000 2.414 309 E HA 0.171 4.521 4.350 -0.000 0.000 0.263 309 E C -0.433 175.936 176.600 -0.385 0.000 1.000 309 E CA 0.480 56.722 56.400 -0.264 0.000 0.914 309 E CB 0.540 30.106 29.700 -0.224 0.000 0.948 309 E HN 0.310 nan 8.360 nan 0.000 0.444 310 E N 2.695 122.609 120.200 -0.476 0.000 2.185 310 E HA 0.266 4.616 4.350 -0.000 0.000 0.261 310 E C -1.291 175.053 176.600 -0.427 0.000 0.879 310 E CA -0.587 55.606 56.400 -0.346 0.000 0.756 310 E CB 0.933 30.529 29.700 -0.174 0.000 1.152 310 E HN 0.362 nan 8.360 nan 0.000 0.416 311 F N 1.336 121.352 119.950 0.111 0.000 2.404 311 F HA 0.197 4.724 4.527 -0.000 0.000 0.339 311 F C 1.135 176.990 175.800 0.091 0.000 1.105 311 F CA -0.615 57.453 58.000 0.114 0.000 1.087 311 F CB 1.170 40.271 39.000 0.167 0.000 1.143 311 F HN 0.413 nan 8.300 nan 0.000 0.491 312 D N 0.343 120.872 120.400 0.216 0.000 2.234 312 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 312 D C 0.029 176.411 176.300 0.137 0.000 0.962 312 D CA 1.233 55.313 54.000 0.135 0.000 0.855 312 D CB 0.144 40.996 40.800 0.087 0.000 0.951 312 D HN 0.261 nan 8.370 nan 0.000 0.500 313 N N -0.205 118.593 118.700 0.162 0.000 2.648 313 N HA 0.055 4.795 4.740 -0.000 0.000 0.272 313 N C -0.556 174.990 175.510 0.059 0.000 1.118 313 N CA -0.346 52.764 53.050 0.099 0.000 0.973 313 N CB 0.767 39.288 38.487 0.055 0.000 1.565 313 N HN -0.020 nan 8.380 nan 0.000 0.542 314 I N 0.221 120.800 120.570 0.014 0.000 3.928 314 I HA 0.389 4.559 4.170 -0.000 0.000 0.335 314 I C -0.319 175.716 176.117 -0.135 0.000 1.325 314 I CA -0.265 60.969 61.300 -0.111 0.000 1.107 314 I CB 0.437 38.308 38.000 -0.215 0.000 1.014 314 I HN 0.038 nan 8.210 nan 0.000 0.400 315 V N 3.211 123.075 119.914 -0.084 0.000 2.403 315 V HA 0.055 4.175 4.120 -0.000 0.000 0.265 315 V C 0.422 176.471 176.094 -0.075 0.000 1.034 315 V CA 0.353 62.594 62.300 -0.099 0.000 1.036 315 V CB 0.067 31.832 31.823 -0.097 0.000 1.032 315 V HN 0.407 nan 8.190 nan 0.000 0.478 316 E N 4.521 124.675 120.200 -0.077 0.000 2.133 316 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 316 E C -1.013 175.643 176.600 0.093 0.000 0.930 316 E CA -0.605 55.801 56.400 0.011 0.000 0.770 316 E CB 1.803 31.527 29.700 0.041 0.000 1.104 316 E HN 0.474 nan 8.360 nan 0.000 0.403 317 V N 7.007 126.956 119.914 0.059 0.000 2.455 317 V HA 0.205 4.325 4.120 -0.000 0.000 0.273 317 V C 0.485 176.624 176.094 0.076 0.000 1.045 317 V CA -0.028 62.309 62.300 0.061 0.000 0.976 317 V CB 0.234 32.070 31.823 0.022 0.000 0.993 317 V HN 0.511 nan 8.190 nan 0.000 0.475 318 I N 2.194 122.815 120.570 0.085 0.000 2.957 318 I HA 0.729 4.899 4.170 -0.000 0.000 0.310 318 I C -0.438 175.689 176.117 0.017 0.000 1.063 318 I CA -0.984 60.344 61.300 0.047 0.000 1.033 318 I CB 2.225 40.238 38.000 0.021 0.000 1.230 318 I HN 0.582 nan 8.210 nan 0.000 0.447 319 D N 2.160 122.560 120.400 -0.002 0.000 2.312 319 D HA 0.111 4.751 4.640 -0.000 0.000 0.248 319 D C 1.064 177.353 176.300 -0.018 0.000 1.086 319 D CA -0.073 53.922 54.000 -0.008 0.000 0.948 319 D CB 1.827 42.623 40.800 -0.008 0.000 1.162 319 D HN 0.780 nan 8.370 nan 0.000 0.446 320 S N 1.672 117.363 115.700 -0.015 0.000 2.390 320 S HA -0.342 4.128 4.470 -0.000 0.000 0.234 320 S C 2.139 176.721 174.600 -0.030 0.000 1.063 320 S CA 1.770 59.958 58.200 -0.019 0.000 1.108 320 S CB -1.160 62.032 63.200 -0.015 0.000 0.975 320 S HN 0.749 nan 8.310 nan 0.000 0.442 321 A N 2.681 125.484 122.820 -0.028 0.000 1.892 321 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 321 A C 2.287 179.841 177.584 -0.050 0.000 1.188 321 A CA 2.338 54.355 52.037 -0.034 0.000 0.631 321 A CB -0.924 18.060 19.000 -0.027 0.000 0.822 321 A HN 0.526 nan 8.150 nan 0.000 0.447 322 R N -0.063 120.401 120.500 -0.059 0.000 2.083 322 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 322 R C 1.878 178.099 176.300 -0.131 0.000 1.137 322 R CA 2.139 58.181 56.100 -0.096 0.000 0.951 322 R CB -1.366 28.875 30.300 -0.098 0.000 0.851 322 R HN 0.267 nan 8.270 nan 0.000 0.434 323 V N 0.397 120.247 119.914 -0.107 0.000 2.282 323 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 323 V C 2.223 178.266 176.094 -0.085 0.000 1.057 323 V CA 2.376 64.615 62.300 -0.102 0.000 1.032 323 V CB -0.709 31.085 31.823 -0.047 0.000 0.645 323 V HN 0.407 nan 8.190 nan 0.000 0.447 324 S N -0.973 114.689 115.700 -0.064 0.000 2.399 324 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 324 S C 1.956 176.520 174.600 -0.060 0.000 1.022 324 S CA 1.615 59.783 58.200 -0.053 0.000 0.983 324 S CB -0.284 62.892 63.200 -0.041 0.000 0.803 324 S HN 0.756 nan 8.310 nan 0.000 0.480 325 E N 1.260 121.416 120.200 -0.073 0.000 2.051 325 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 325 E C 1.946 178.497 176.600 -0.082 0.000 0.991 325 E CA 0.954 57.310 56.400 -0.073 0.000 0.799 325 E CB -0.188 29.464 29.700 -0.080 0.000 0.748 325 E HN 0.424 nan 8.360 nan 0.000 0.449 326 L N 0.141 121.291 121.223 -0.121 0.000 2.012 326 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 326 L C 2.770 179.602 176.870 -0.063 0.000 1.073 326 L CA 1.367 56.135 54.840 -0.121 0.000 0.748 326 L CB -0.414 41.516 42.059 -0.215 0.000 0.891 326 L HN 0.309 nan 8.230 nan 0.000 0.431 327 M N -0.554 119.011 119.600 -0.059 0.000 2.080 327 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 327 M C 1.810 178.084 176.300 -0.042 0.000 1.068 327 M CA 2.030 57.304 55.300 -0.044 0.000 1.109 327 M CB -0.713 31.861 32.600 -0.044 0.000 1.342 327 M HN 0.281 nan 8.290 nan 0.000 0.405 328 N N -0.273 118.401 118.700 -0.043 0.000 2.453 328 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 328 N C 1.308 176.799 175.510 -0.031 0.000 1.041 328 N CA 0.667 53.695 53.050 -0.037 0.000 0.900 328 N CB 0.084 38.549 38.487 -0.036 0.000 0.961 328 N HN 0.416 nan 8.380 nan 0.000 0.443 329 E N -0.182 120.000 120.200 -0.030 0.000 2.340 329 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 329 E C -0.171 176.424 176.600 -0.009 0.000 0.996 329 E CA 0.016 56.404 56.400 -0.020 0.000 0.869 329 E CB 0.449 30.137 29.700 -0.020 0.000 0.835 329 E HN 0.124 nan 8.360 nan 0.000 0.493 330 S N 1.571 117.266 115.700 -0.007 0.000 2.564 330 S HA 0.017 4.487 4.470 -0.000 0.000 0.278 330 S C 0.387 174.988 174.600 0.001 0.000 1.333 330 S CA -0.307 57.899 58.200 0.010 0.000 1.048 330 S CB 0.806 64.006 63.200 0.001 0.000 0.900 330 S HN 0.152 nan 8.310 nan 0.000 0.505 331 D N 0.922 121.343 120.400 0.036 0.000 2.305 331 D HA 0.267 4.907 4.640 -0.000 0.000 0.206 331 D C 0.393 176.700 176.300 0.013 0.000 0.974 331 D CA 0.537 54.555 54.000 0.030 0.000 0.871 331 D CB 0.360 41.190 40.800 0.049 0.000 0.947 331 D HN 0.574 nan 8.370 nan 0.000 0.516 332 A N 0.266 123.089 122.820 0.005 0.000 2.566 332 A HA 0.532 4.852 4.320 -0.000 0.000 0.297 332 A C -1.316 176.018 177.584 -0.416 0.000 1.059 332 A CA -0.544 51.343 52.037 -0.249 0.000 0.691 332 A CB 1.747 20.512 19.000 -0.393 0.000 1.282 332 A HN -0.109 nan 8.150 nan 0.000 0.401 333 V N 1.835 121.435 119.914 -0.523 0.000 2.588 333 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 333 V C -1.141 174.572 176.094 -0.636 0.000 1.042 333 V CA -0.392 61.624 62.300 -0.473 0.000 0.877 333 V CB 1.409 33.089 31.823 -0.237 0.000 0.996 333 V HN 0.717 nan 8.190 nan 0.000 0.425 334 F N 2.025 121.765 119.950 -0.351 0.000 2.404 334 F HA 0.622 5.149 4.527 -0.000 0.000 0.345 334 F C 0.850 176.408 175.800 -0.402 0.000 1.110 334 F CA 0.073 57.846 58.000 -0.377 0.000 1.130 334 F CB 1.735 40.654 39.000 -0.136 0.000 1.129 334 F HN 0.398 nan 8.300 nan 0.000 0.500 335 S N 3.235 118.576 115.700 -0.599 0.000 2.536 335 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 335 S C -1.140 172.888 174.600 -0.954 0.000 1.083 335 S CA -0.567 57.330 58.200 -0.504 0.000 0.995 335 S CB 1.383 64.412 63.200 -0.285 0.000 1.058 335 S HN 0.380 nan 8.310 nan 0.000 0.488 336 F N 0.000 119.952 119.950 0.003 0.000 2.286 336 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 336 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 336 F CB 0.000 39.081 39.000 0.135 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574