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 2acl_1_B DATA FIRST_RESID 202 DATA SEQUENCE VQLSPEQLGM IEKLVAAQQQ CNRRSFSDRL RVTPWPIAPD PQSREARQQR DATA SEQUENCE FAHFTELAIV SVQEIVDFAK QLPGFLQLSR EDQIALLKTS AIEVMLLETS DATA SEQUENCE RRYNPGSESI TFLKDFSYNR EDFAKAGLQV EFINPIFEFS RAMNELQLND DATA SEQUENCE AEFALLIAIS IFSADRPNVQ DQLQVERLQH TYVEALHAYV SINHPHDPLM DATA SEQUENCE FPRMLMKLVS LRTLSSVHSE QVFALRLQDK KLPPLLSEIW DV 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 202 V HA 0.000 nan 4.120 nan 0.000 0.244 202 V C 0.000 176.016 176.094 -0.131 0.000 1.182 202 V CA 0.000 62.230 62.300 -0.116 0.000 1.235 202 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 203 Q N 0.858 120.599 119.800 -0.098 0.000 2.237 203 Q HA 0.496 4.836 4.340 -0.000 0.000 0.219 203 Q C -0.718 175.233 176.000 -0.081 0.000 0.999 203 Q CA -0.781 54.964 55.803 -0.097 0.000 0.959 203 Q CB 1.338 30.027 28.738 -0.081 0.000 1.173 203 Q HN 0.708 nan 8.270 nan 0.000 0.527 204 L N 2.274 123.450 121.223 -0.079 0.000 2.600 204 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 204 L C -0.118 176.727 176.870 -0.042 0.000 1.139 204 L CA 0.974 55.781 54.840 -0.054 0.000 0.933 204 L CB -0.238 41.784 42.059 -0.062 0.000 1.266 204 L HN 0.545 nan 8.230 nan 0.000 0.471 205 S N 5.868 121.547 115.700 -0.034 0.000 2.573 205 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 205 S C -1.387 173.200 174.600 -0.021 0.000 1.346 205 S CA -0.734 57.448 58.200 -0.029 0.000 1.034 205 S CB 0.821 64.005 63.200 -0.028 0.000 0.879 205 S HN 0.586 nan 8.310 nan 0.000 0.528 206 P HA -0.107 nan 4.420 nan 0.000 0.215 206 P C 1.013 178.307 177.300 -0.010 0.000 1.153 206 P CA 1.486 64.578 63.100 -0.013 0.000 0.853 206 P CB -0.001 31.691 31.700 -0.014 0.000 0.788 207 E N -0.351 119.839 120.200 -0.017 0.000 2.097 207 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 207 E C 2.099 178.684 176.600 -0.025 0.000 1.000 207 E CA 1.156 57.543 56.400 -0.022 0.000 0.804 207 E CB -0.522 29.161 29.700 -0.029 0.000 0.740 207 E HN 0.456 nan 8.360 nan 0.000 0.454 208 Q N 0.520 120.307 119.800 -0.022 0.000 1.916 208 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 208 Q C 2.444 178.455 176.000 0.018 0.000 0.983 208 Q CA 1.048 56.841 55.803 -0.016 0.000 0.846 208 Q CB -0.454 28.281 28.738 -0.005 0.000 0.909 208 Q HN 0.180 nan 8.270 nan 0.000 0.427 209 L N 1.274 122.517 121.223 0.034 0.000 2.198 209 L HA -0.229 4.111 4.340 -0.000 0.000 0.218 209 L C 1.930 178.834 176.870 0.056 0.000 1.084 209 L CA 2.447 57.323 54.840 0.060 0.000 0.779 209 L CB -0.914 41.163 42.059 0.030 0.000 0.890 209 L HN 0.308 nan 8.230 nan 0.000 0.439 210 G N -1.181 107.637 108.800 0.031 0.000 2.394 210 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.215 210 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.215 210 G C 1.579 176.501 174.900 0.036 0.000 1.165 210 G CA 0.738 45.856 45.100 0.029 0.000 0.784 210 G HN 0.525 nan 8.290 nan 0.000 0.535 211 M N 0.237 119.849 119.600 0.021 0.000 2.065 211 M HA -0.051 4.429 4.480 -0.000 0.000 0.259 211 M C 2.473 178.816 176.300 0.072 0.000 1.069 211 M CA 1.675 56.988 55.300 0.020 0.000 1.110 211 M CB -0.317 32.250 32.600 -0.055 0.000 1.328 211 M HN 0.211 nan 8.290 nan 0.000 0.405 212 I N 0.191 120.810 120.570 0.083 0.000 2.163 212 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 212 I C 2.455 178.637 176.117 0.109 0.000 1.085 212 I CA 1.795 63.161 61.300 0.109 0.000 1.347 212 I CB -0.672 37.404 38.000 0.127 0.000 1.044 212 I HN 0.427 nan 8.210 nan 0.000 0.408 213 E N 1.362 121.622 120.200 0.099 0.000 2.085 213 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 213 E C 1.997 178.647 176.600 0.082 0.000 0.994 213 E CA 1.566 58.018 56.400 0.088 0.000 0.801 213 E CB -0.003 29.740 29.700 0.071 0.000 0.743 213 E HN 0.098 nan 8.360 nan 0.000 0.453 214 K N -0.137 120.308 120.400 0.075 0.000 2.057 214 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 214 K C 2.014 178.668 176.600 0.090 0.000 1.050 214 K CA 1.011 57.339 56.287 0.068 0.000 0.935 214 K CB -0.339 32.193 32.500 0.053 0.000 0.715 214 K HN 0.161 nan 8.250 nan 0.000 0.439 215 L N -0.181 121.115 121.223 0.121 0.000 1.994 215 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 215 L C 2.114 179.135 176.870 0.252 0.000 1.071 215 L CA 1.302 56.253 54.840 0.186 0.000 0.745 215 L CB -0.719 41.491 42.059 0.253 0.000 0.892 215 L HN -0.017 nan 8.230 nan 0.000 0.431 216 V N 0.254 120.275 119.914 0.179 0.000 2.720 216 V HA -0.256 3.864 4.120 -0.000 0.000 0.256 216 V C 2.668 178.837 176.094 0.124 0.000 1.082 216 V CA 1.503 63.889 62.300 0.143 0.000 1.101 216 V CB -0.742 31.140 31.823 0.098 0.000 0.693 216 V HN 0.465 nan 8.190 nan 0.000 0.479 217 A N -0.011 122.879 122.820 0.116 0.000 1.897 217 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 217 A C 2.441 180.090 177.584 0.108 0.000 1.181 217 A CA 1.729 53.819 52.037 0.090 0.000 0.620 217 A CB -0.638 18.405 19.000 0.071 0.000 0.821 217 A HN 0.536 nan 8.150 nan 0.000 0.443 218 A N -0.805 122.105 122.820 0.151 0.000 1.902 218 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 218 A C 2.146 179.886 177.584 0.259 0.000 1.181 218 A CA 1.555 53.704 52.037 0.186 0.000 0.623 218 A CB -0.542 18.543 19.000 0.141 0.000 0.818 218 A HN 0.546 nan 8.150 nan 0.000 0.443 219 Q N -0.280 119.700 119.800 0.300 0.000 2.014 219 Q HA -0.278 4.062 4.340 -0.000 0.000 0.207 219 Q C 2.241 178.272 176.000 0.053 0.000 0.993 219 Q CA 2.051 57.916 55.803 0.104 0.000 0.850 219 Q CB -0.514 28.211 28.738 -0.022 0.000 0.916 219 Q HN 0.813 nan 8.270 nan 0.000 0.417 220 Q N 0.343 120.175 119.800 0.052 0.000 2.152 220 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 220 Q C 2.154 178.173 176.000 0.032 0.000 0.985 220 Q CA 1.614 57.431 55.803 0.024 0.000 0.863 220 Q CB -0.139 28.613 28.738 0.024 0.000 0.904 220 Q HN 0.423 nan 8.270 nan 0.000 0.422 221 Q N 0.002 119.836 119.800 0.057 0.000 1.994 221 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 221 Q C 2.220 178.255 176.000 0.059 0.000 0.976 221 Q CA 1.606 57.443 55.803 0.056 0.000 0.828 221 Q CB -0.101 28.674 28.738 0.062 0.000 0.894 221 Q HN 0.443 nan 8.270 nan 0.000 0.432 222 C N 1.135 120.481 119.300 0.076 0.000 2.413 222 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 222 C C 2.331 177.347 174.990 0.043 0.000 1.265 222 C CA 1.161 60.219 59.018 0.065 0.000 1.752 222 C CB -1.531 26.267 27.740 0.096 0.000 1.998 222 C HN 0.643 nan 8.230 nan 0.000 0.489 223 N N -0.153 118.565 118.700 0.030 0.000 2.521 223 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 223 N C 1.843 177.388 175.510 0.058 0.000 1.146 223 N CA 0.349 53.413 53.050 0.024 0.000 0.893 223 N CB -0.150 38.330 38.487 -0.013 0.000 0.975 223 N HN 0.431 nan 8.380 nan 0.000 0.451 224 R N -0.168 120.370 120.500 0.064 0.000 2.102 224 R HA 0.230 4.570 4.340 -0.000 0.000 0.208 224 R C 1.368 177.750 176.300 0.137 0.000 1.131 224 R CA 0.296 56.452 56.100 0.092 0.000 1.054 224 R CB 0.127 30.457 30.300 0.051 0.000 0.954 224 R HN 0.175 nan 8.270 nan 0.000 0.465 225 R N 0.460 121.012 120.500 0.086 0.000 2.293 225 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 225 R C 1.972 178.308 176.300 0.060 0.000 1.091 225 R CA 1.430 57.571 56.100 0.068 0.000 1.004 225 R CB 0.027 30.354 30.300 0.045 0.000 0.865 225 R HN 0.236 nan 8.270 nan 0.000 0.469 226 S N -0.522 115.224 115.700 0.077 0.000 2.483 226 S HA -0.040 4.430 4.470 -0.000 0.000 0.221 226 S C 1.619 176.269 174.600 0.083 0.000 1.030 226 S CA -0.313 57.919 58.200 0.052 0.000 0.925 226 S CB -0.199 63.022 63.200 0.035 0.000 0.795 226 S HN 0.321 nan 8.310 nan 0.000 0.511 227 F N 3.097 123.042 119.950 -0.009 0.000 2.307 227 F HA 0.057 4.584 4.527 -0.000 0.000 0.301 227 F C 2.390 178.190 175.800 0.001 0.000 1.076 227 F CA 0.908 58.906 58.000 -0.003 0.000 1.383 227 F CB -0.589 38.410 39.000 -0.002 0.000 1.055 227 F HN 0.362 nan 8.300 nan 0.000 0.526 228 S N -0.429 115.206 115.700 -0.108 0.000 2.387 228 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 228 S C 0.427 174.920 174.600 -0.179 0.000 1.026 228 S CA 0.694 58.785 58.200 -0.182 0.000 0.972 228 S CB -0.535 62.634 63.200 -0.051 0.000 0.814 228 S HN 0.282 nan 8.310 nan 0.000 0.477 229 D N 1.541 121.876 120.400 -0.107 0.000 2.402 229 D HA 0.365 5.005 4.640 -0.000 0.000 0.235 229 D C 0.959 177.205 176.300 -0.090 0.000 1.226 229 D CA 0.069 54.020 54.000 -0.081 0.000 0.918 229 D CB 0.953 41.723 40.800 -0.050 0.000 1.043 229 D HN 0.591 nan 8.370 nan 0.000 0.506 230 R N 1.012 121.455 120.500 -0.096 0.000 2.119 230 R HA 0.010 4.350 4.340 -0.000 0.000 0.121 230 R C 0.344 176.615 176.300 -0.048 0.000 0.669 230 R CA -0.232 55.832 56.100 -0.059 0.000 1.447 230 R CB -1.038 29.193 30.300 -0.115 0.000 1.293 230 R HN 0.263 nan 8.270 nan 0.000 0.471 231 L N 0.965 122.138 121.223 -0.083 0.000 2.592 231 L HA 0.467 4.807 4.340 -0.000 0.000 0.227 231 L C -0.129 176.724 176.870 -0.028 0.000 1.127 231 L CA 0.162 54.966 54.840 -0.061 0.000 0.884 231 L CB 0.170 42.177 42.059 -0.086 0.000 1.065 231 L HN 0.227 nan 8.230 nan 0.000 0.457 232 R N -0.604 119.884 120.500 -0.020 0.000 2.711 232 R HA 0.388 4.728 4.340 -0.000 0.000 0.350 232 R C -1.352 174.957 176.300 0.015 0.000 1.146 232 R CA -0.196 55.901 56.100 -0.005 0.000 1.190 232 R CB 1.385 31.674 30.300 -0.018 0.000 1.312 232 R HN -0.019 nan 8.270 nan 0.000 0.635 233 V N 1.026 120.969 119.914 0.049 0.000 2.532 233 V HA 0.146 4.266 4.120 -0.000 0.000 0.294 233 V C 0.165 176.362 176.094 0.172 0.000 1.036 233 V CA -0.778 61.584 62.300 0.103 0.000 0.876 233 V CB 2.156 34.050 31.823 0.117 0.000 1.012 233 V HN 0.340 nan 8.190 nan 0.000 0.432 234 T N 8.446 123.100 114.554 0.165 0.000 2.656 234 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 234 T C -1.966 172.855 174.700 0.202 0.000 1.017 234 T CA 0.102 62.298 62.100 0.159 0.000 1.216 234 T CB -0.065 68.890 68.868 0.146 0.000 0.989 234 T HN 0.504 nan 8.240 nan 0.000 0.507 235 P HA -0.055 nan 4.420 nan 0.000 0.267 235 P C 0.128 177.415 177.300 -0.021 0.000 1.200 235 P CA -0.598 62.553 63.100 0.084 0.000 0.772 235 P CB 0.671 32.437 31.700 0.109 0.000 0.855 236 W N 5.793 126.893 121.300 -0.333 0.000 2.469 236 W HA 0.088 4.748 4.660 0.000 0.000 0.321 236 W C -2.091 174.381 176.519 -0.078 0.000 1.415 236 W CA -1.625 55.532 57.345 -0.313 0.000 1.308 236 W CB 0.213 29.458 29.460 -0.359 0.000 1.368 236 W HN 0.321 nan 8.180 nan 0.000 0.546 237 P HA 0.077 nan 4.420 nan 0.000 0.276 237 P C -0.512 176.542 177.300 -0.411 0.000 1.243 237 P CA 0.072 62.948 63.100 -0.373 0.000 0.768 237 P CB 1.088 32.580 31.700 -0.346 0.000 0.856 238 I N 2.916 123.396 120.570 -0.150 0.000 2.261 238 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 238 I C 0.841 176.921 176.117 -0.061 0.000 1.113 238 I CA -0.231 61.032 61.300 -0.061 0.000 1.377 238 I CB -0.279 37.750 38.000 0.048 0.000 1.530 238 I HN 0.285 nan 8.210 nan 0.000 0.607 239 A N 4.985 127.741 122.820 -0.107 0.000 2.324 239 A HA 0.799 5.119 4.320 -0.000 0.000 0.330 239 A C -1.045 176.510 177.584 -0.049 0.000 1.165 239 A CA -0.990 51.003 52.037 -0.074 0.000 0.813 239 A CB 0.687 19.630 19.000 -0.095 0.000 1.197 239 A HN 0.419 nan 8.150 nan 0.000 0.484 240 P HA -0.078 nan 4.420 nan 0.000 0.218 240 P C 0.069 177.359 177.300 -0.017 0.000 1.152 240 P CA 0.665 63.757 63.100 -0.014 0.000 0.826 240 P CB -0.212 31.483 31.700 -0.008 0.000 0.790 241 D N 1.479 121.863 120.400 -0.026 0.000 2.433 241 D HA -0.011 4.629 4.640 -0.000 0.000 0.274 241 D C -1.281 175.003 176.300 -0.027 0.000 1.344 241 D CA -0.950 53.035 54.000 -0.025 0.000 0.989 241 D CB 0.429 41.211 40.800 -0.031 0.000 1.116 241 D HN 0.041 nan 8.370 nan 0.000 0.533 242 P HA -0.185 nan 4.420 nan 0.000 0.218 242 P C -0.203 177.088 177.300 -0.014 0.000 1.150 242 P CA 1.111 64.206 63.100 -0.008 0.000 0.841 242 P CB 0.219 31.919 31.700 -0.001 0.000 0.784 243 Q N -1.453 118.334 119.800 -0.022 0.000 4.082 243 Q HA 0.160 4.500 4.340 -0.000 0.000 0.180 243 Q C 0.352 176.333 176.000 -0.032 0.000 0.863 243 Q CA -0.240 55.547 55.803 -0.027 0.000 0.772 243 Q CB -0.176 28.551 28.738 -0.018 0.000 1.527 243 Q HN 0.047 nan 8.270 nan 0.000 0.441 244 S N 1.259 116.935 115.700 -0.041 0.000 2.121 244 S HA 0.304 4.774 4.470 -0.000 0.000 0.153 244 S C 1.044 175.619 174.600 -0.042 0.000 1.392 244 S CA 0.530 58.707 58.200 -0.039 0.000 2.333 244 S CB 0.314 63.487 63.200 -0.044 0.000 0.305 244 S HN 0.598 nan 8.310 nan 0.000 0.351 245 R N -0.948 119.526 120.500 -0.044 0.000 2.517 245 R HA 0.239 4.579 4.340 -0.000 0.000 0.228 245 R C 1.881 178.156 176.300 -0.043 0.000 0.950 245 R CA 0.242 56.316 56.100 -0.045 0.000 1.314 245 R CB 0.080 30.356 30.300 -0.040 0.000 1.739 245 R HN 0.718 nan 8.270 nan 0.000 0.481 246 E N 0.194 120.368 120.200 -0.043 0.000 2.127 246 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 246 E C 1.458 178.024 176.600 -0.057 0.000 0.964 246 E CA 0.862 57.237 56.400 -0.040 0.000 0.832 246 E CB 0.233 29.910 29.700 -0.038 0.000 0.790 246 E HN 0.313 nan 8.360 nan 0.000 0.465 247 A N 1.843 124.615 122.820 -0.079 0.000 1.873 247 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 247 A C 2.183 179.695 177.584 -0.121 0.000 1.186 247 A CA 1.225 53.184 52.037 -0.129 0.000 0.616 247 A CB -0.442 18.478 19.000 -0.134 0.000 0.823 247 A HN 0.159 nan 8.150 nan 0.000 0.442 248 R N -0.980 119.475 120.500 -0.074 0.000 2.091 248 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 248 R C 2.367 178.673 176.300 0.010 0.000 1.136 248 R CA 1.379 57.454 56.100 -0.042 0.000 0.959 248 R CB -0.303 29.969 30.300 -0.047 0.000 0.856 248 R HN 0.482 nan 8.270 nan 0.000 0.437 249 Q N 0.555 120.356 119.800 0.002 0.000 2.123 249 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 249 Q C 2.128 178.200 176.000 0.121 0.000 0.966 249 Q CA 1.265 57.108 55.803 0.066 0.000 0.845 249 Q CB 0.085 28.838 28.738 0.024 0.000 0.907 249 Q HN 0.411 nan 8.270 nan 0.000 0.439 250 Q N 0.252 120.069 119.800 0.028 0.000 2.002 250 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 250 Q C 2.152 178.185 176.000 0.055 0.000 0.988 250 Q CA 1.366 57.175 55.803 0.010 0.000 0.843 250 Q CB -0.112 28.568 28.738 -0.096 0.000 0.908 250 Q HN 0.320 nan 8.270 nan 0.000 0.420 251 R N -0.383 120.075 120.500 -0.071 0.000 2.103 251 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 251 R C 2.124 178.615 176.300 0.319 0.000 1.142 251 R CA 1.632 57.735 56.100 0.005 0.000 0.960 251 R CB -0.502 29.623 30.300 -0.293 0.000 0.858 251 R HN 0.238 nan 8.270 nan 0.000 0.439 252 F N 1.113 121.119 119.950 0.093 0.000 2.293 252 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 252 F C 2.140 178.030 175.800 0.149 0.000 1.086 252 F CA 1.009 59.072 58.000 0.105 0.000 1.375 252 F CB -0.062 38.965 39.000 0.044 0.000 1.045 252 F HN -0.022 nan 8.300 nan 0.000 0.516 253 A N -0.521 122.419 122.820 0.200 0.000 1.872 253 A HA -0.189 4.130 4.320 -0.000 0.000 0.214 253 A C 1.999 179.638 177.584 0.092 0.000 1.187 253 A CA 1.689 53.788 52.037 0.102 0.000 0.614 253 A CB -1.301 17.793 19.000 0.156 0.000 0.826 253 A HN 0.571 nan 8.150 nan 0.000 0.442 254 H N -1.172 117.970 119.070 0.120 0.000 2.265 254 H HA -0.184 4.372 4.556 0.000 0.000 0.295 254 H C 1.677 177.037 175.328 0.055 0.000 1.084 254 H CA 2.357 58.508 56.048 0.172 0.000 1.261 254 H CB -0.548 29.476 29.762 0.437 0.000 1.360 254 H HN 0.396 nan 8.280 nan 0.000 0.487 255 F N 0.636 120.469 119.950 -0.196 0.000 2.075 255 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 255 F C 2.916 178.467 175.800 -0.414 0.000 1.113 255 F CA 2.126 59.867 58.000 -0.432 0.000 1.218 255 F CB -0.989 37.792 39.000 -0.365 0.000 0.984 255 F HN 0.405 nan 8.300 nan 0.000 0.472 256 T N -2.593 111.811 114.554 -0.249 0.000 2.881 256 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 256 T C 1.688 176.261 174.700 -0.211 0.000 1.068 256 T CA 1.589 63.517 62.100 -0.286 0.000 1.131 256 T CB -0.475 68.108 68.868 -0.476 0.000 0.871 256 T HN 0.373 nan 8.240 nan 0.000 0.479 257 E N 0.940 121.022 120.200 -0.196 0.000 2.076 257 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 257 E C 2.233 178.700 176.600 -0.222 0.000 0.979 257 E CA 0.628 56.934 56.400 -0.157 0.000 0.807 257 E CB -0.242 29.411 29.700 -0.080 0.000 0.761 257 E HN 0.439 nan 8.360 nan 0.000 0.454 258 L N 0.800 121.811 121.223 -0.354 0.000 2.131 258 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 258 L C 2.537 179.178 176.870 -0.382 0.000 1.092 258 L CA 0.850 55.431 54.840 -0.432 0.000 0.759 258 L CB -0.436 41.179 42.059 -0.740 0.000 0.903 258 L HN 0.148 nan 8.230 nan 0.000 0.435 259 A N 0.098 122.709 122.820 -0.348 0.000 1.969 259 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 259 A C 2.159 179.624 177.584 -0.199 0.000 1.169 259 A CA 1.165 53.063 52.037 -0.232 0.000 0.635 259 A CB -0.347 18.589 19.000 -0.108 0.000 0.810 259 A HN 0.278 nan 8.150 nan 0.000 0.445 260 I N -0.426 120.030 120.570 -0.190 0.000 2.193 260 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 260 I C 2.466 178.497 176.117 -0.142 0.000 1.084 260 I CA 1.066 62.268 61.300 -0.163 0.000 1.365 260 I CB -1.372 36.550 38.000 -0.130 0.000 1.064 260 I HN 0.121 nan 8.210 nan 0.000 0.410 261 V N 0.561 120.392 119.914 -0.138 0.000 2.380 261 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 261 V C 2.788 178.815 176.094 -0.111 0.000 1.063 261 V CA 2.072 64.306 62.300 -0.109 0.000 1.055 261 V CB -0.668 31.093 31.823 -0.103 0.000 0.657 261 V HN 0.403 nan 8.190 nan 0.000 0.455 262 S N -0.552 115.061 115.700 -0.145 0.000 2.348 262 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 262 S C 2.013 176.543 174.600 -0.117 0.000 1.033 262 S CA 1.749 59.868 58.200 -0.136 0.000 1.010 262 S CB -0.184 62.916 63.200 -0.168 0.000 0.891 262 S HN 0.357 nan 8.310 nan 0.000 0.442 263 V N 1.950 121.783 119.914 -0.135 0.000 2.324 263 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 263 V C 2.527 178.561 176.094 -0.100 0.000 1.060 263 V CA 2.151 64.371 62.300 -0.133 0.000 1.042 263 V CB -0.848 30.868 31.823 -0.178 0.000 0.650 263 V HN 0.557 nan 8.190 nan 0.000 0.450 264 Q N -0.547 119.201 119.800 -0.088 0.000 2.046 264 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 264 Q C 2.340 178.314 176.000 -0.043 0.000 0.975 264 Q CA 1.656 57.423 55.803 -0.060 0.000 0.836 264 Q CB -0.222 28.485 28.738 -0.052 0.000 0.896 264 Q HN 0.666 nan 8.270 nan 0.000 0.428 265 E N 0.513 120.684 120.200 -0.048 0.000 2.209 265 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 265 E C 1.803 178.388 176.600 -0.026 0.000 0.993 265 E CA 0.707 57.088 56.400 -0.032 0.000 0.819 265 E CB 0.053 29.722 29.700 -0.052 0.000 0.745 265 E HN 0.356 nan 8.360 nan 0.000 0.477 266 I N -0.243 120.296 120.570 -0.053 0.000 2.406 266 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 266 I C 2.076 178.161 176.117 -0.053 0.000 1.122 266 I CA 0.450 61.721 61.300 -0.049 0.000 1.431 266 I CB 0.100 38.053 38.000 -0.078 0.000 1.087 266 I HN 0.010 nan 8.210 nan 0.000 0.424 267 V N 0.585 120.458 119.914 -0.068 0.000 2.548 267 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 267 V C 1.972 178.021 176.094 -0.076 0.000 1.055 267 V CA 1.600 63.847 62.300 -0.089 0.000 1.065 267 V CB -0.652 31.143 31.823 -0.047 0.000 0.681 267 V HN 0.378 nan 8.190 nan 0.000 0.462 268 D N -0.169 120.219 120.400 -0.020 0.000 2.084 268 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 268 D C 1.937 178.243 176.300 0.009 0.000 0.985 268 D CA 1.290 55.294 54.000 0.007 0.000 0.826 268 D CB -0.313 40.508 40.800 0.036 0.000 0.978 268 D HN 0.402 nan 8.370 nan 0.000 0.456 269 F N 2.032 121.908 119.950 -0.122 0.000 2.091 269 F HA -0.237 4.290 4.527 0.000 0.000 0.299 269 F C 2.285 177.951 175.800 -0.224 0.000 1.103 269 F CA 1.629 59.551 58.000 -0.131 0.000 1.228 269 F CB -0.519 38.405 39.000 -0.126 0.000 0.984 269 F HN -0.060 nan 8.300 nan 0.000 0.477 270 A N 0.062 122.683 122.820 -0.331 0.000 1.927 270 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 270 A C 2.249 179.377 177.584 -0.760 0.000 1.185 270 A CA 2.232 53.740 52.037 -0.882 0.000 0.639 270 A CB -0.801 17.396 19.000 -1.338 0.000 0.820 270 A HN 0.515 nan 8.150 nan 0.000 0.451 271 K N -0.783 119.427 120.400 -0.316 0.000 2.211 271 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 271 K C 1.970 178.561 176.600 -0.014 0.000 1.050 271 K CA 1.098 57.393 56.287 0.013 0.000 0.945 271 K CB -0.058 32.472 32.500 0.051 0.000 0.732 271 K HN 0.510 nan 8.250 nan 0.000 0.451 272 Q N 0.358 120.066 119.800 -0.154 0.000 2.389 272 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 272 Q C 0.331 176.235 176.000 -0.160 0.000 0.944 272 Q CA 0.476 56.187 55.803 -0.153 0.000 0.908 272 Q CB 0.191 28.806 28.738 -0.205 0.000 1.002 272 Q HN 0.333 nan 8.270 nan 0.000 0.493 273 L N 4.413 125.519 121.223 -0.196 0.000 2.315 273 L HA 0.186 4.526 4.340 -0.000 0.000 0.283 273 L C -1.938 175.070 176.870 0.230 0.000 1.089 273 L CA -1.708 53.138 54.840 0.009 0.000 0.833 273 L CB 0.317 42.389 42.059 0.022 0.000 1.170 273 L HN -0.109 nan 8.230 nan 0.000 0.442 274 P HA -0.034 nan 4.420 nan 0.000 0.264 274 P C 0.818 178.261 177.300 0.238 0.000 1.183 274 P CA 0.909 64.118 63.100 0.181 0.000 0.763 274 P CB 1.105 32.870 31.700 0.108 0.000 0.807 275 G N 2.961 111.880 108.800 0.197 0.000 2.317 275 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.227 275 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.227 275 G C 0.670 175.746 174.900 0.293 0.000 1.042 275 G CA 0.266 45.479 45.100 0.188 0.000 0.623 275 G HN 0.482 nan 8.290 nan 0.000 0.509 276 F N 1.647 121.793 119.950 0.327 0.000 2.046 276 F HA 0.148 4.675 4.527 -0.000 0.000 0.297 276 F C 2.369 178.233 175.800 0.107 0.000 1.123 276 F CA 2.375 60.520 58.000 0.240 0.000 1.199 276 F CB -0.396 38.653 39.000 0.082 0.000 0.972 276 F HN 0.161 nan 8.300 nan 0.000 0.474 277 L N 0.063 121.312 121.223 0.043 0.000 2.633 277 L HA -0.129 4.211 4.340 -0.000 0.000 0.235 277 L C 1.384 178.204 176.870 -0.084 0.000 1.163 277 L CA 0.527 55.327 54.840 -0.067 0.000 0.859 277 L CB -0.511 41.602 42.059 0.091 0.000 0.973 277 L HN 0.244 nan 8.230 nan 0.000 0.451 278 Q N -0.895 118.869 119.800 -0.059 0.000 2.319 278 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 278 Q C 0.033 175.996 176.000 -0.061 0.000 0.896 278 Q CA 0.264 56.045 55.803 -0.036 0.000 0.942 278 Q CB 0.414 29.156 28.738 0.006 0.000 1.083 278 Q HN 0.384 nan 8.270 nan 0.000 0.510 279 L N -0.640 120.509 121.223 -0.123 0.000 2.448 279 L HA 0.358 4.698 4.340 -0.000 0.000 0.258 279 L C 0.483 177.281 176.870 -0.120 0.000 1.104 279 L CA -0.785 53.991 54.840 -0.107 0.000 0.800 279 L CB 0.831 42.819 42.059 -0.118 0.000 1.241 279 L HN -0.146 nan 8.230 nan 0.000 0.472 280 S N -0.278 115.374 115.700 -0.080 0.000 2.559 280 S HA -0.039 4.431 4.470 -0.000 0.000 0.282 280 S C 1.025 175.567 174.600 -0.097 0.000 1.336 280 S CA -0.251 57.909 58.200 -0.067 0.000 1.037 280 S CB 0.645 63.821 63.200 -0.040 0.000 0.853 280 S HN 0.446 nan 8.310 nan 0.000 0.523 281 R N 1.595 122.050 120.500 -0.074 0.000 2.115 281 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 281 R C 1.809 178.075 176.300 -0.056 0.000 1.111 281 R CA 1.529 57.584 56.100 -0.075 0.000 0.976 281 R CB -0.238 30.036 30.300 -0.044 0.000 0.870 281 R HN 0.765 nan 8.270 nan 0.000 0.445 282 E N -0.374 119.802 120.200 -0.039 0.000 2.204 282 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 282 E C 1.031 177.619 176.600 -0.021 0.000 0.989 282 E CA 1.055 57.442 56.400 -0.021 0.000 0.824 282 E CB 0.046 29.738 29.700 -0.013 0.000 0.756 282 E HN 0.327 nan 8.360 nan 0.000 0.477 283 D N 0.795 121.170 120.400 -0.041 0.000 2.183 283 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 283 D C 1.868 178.140 176.300 -0.047 0.000 0.962 283 D CA 0.756 54.737 54.000 -0.032 0.000 0.849 283 D CB -0.023 40.757 40.800 -0.034 0.000 0.978 283 D HN 0.189 nan 8.370 nan 0.000 0.488 284 Q N 0.225 119.944 119.800 -0.134 0.000 2.170 284 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 284 Q C 2.305 178.350 176.000 0.075 0.000 0.976 284 Q CA 0.787 56.490 55.803 -0.168 0.000 0.858 284 Q CB 0.097 28.602 28.738 -0.388 0.000 0.907 284 Q HN 0.342 nan 8.270 nan 0.000 0.433 285 I N 0.407 120.993 120.570 0.026 0.000 2.202 285 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 285 I C 2.435 178.577 176.117 0.042 0.000 1.091 285 I CA 0.845 62.169 61.300 0.039 0.000 1.368 285 I CB -0.425 37.583 38.000 0.014 0.000 1.058 285 I HN 0.172 nan 8.210 nan 0.000 0.410 286 A N 1.236 124.075 122.820 0.032 0.000 1.892 286 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 286 A C 2.288 179.900 177.584 0.048 0.000 1.188 286 A CA 1.604 53.664 52.037 0.037 0.000 0.631 286 A CB -1.003 18.015 19.000 0.031 0.000 0.822 286 A HN 0.400 nan 8.150 nan 0.000 0.447 287 L N -0.988 120.270 121.223 0.059 0.000 2.083 287 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 287 L C 2.545 179.436 176.870 0.035 0.000 1.083 287 L CA 1.041 55.912 54.840 0.052 0.000 0.752 287 L CB -0.680 41.415 42.059 0.061 0.000 0.899 287 L HN 0.374 nan 8.230 nan 0.000 0.433 288 L N -0.302 120.956 121.223 0.058 0.000 2.095 288 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 288 L C 2.649 179.525 176.870 0.011 0.000 1.080 288 L CA 0.780 55.628 54.840 0.014 0.000 0.759 288 L CB -0.405 41.671 42.059 0.028 0.000 0.914 288 L HN 0.136 nan 8.230 nan 0.000 0.439 289 K N 0.189 120.603 120.400 0.023 0.000 2.034 289 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 289 K C 1.871 178.522 176.600 0.085 0.000 1.051 289 K CA 2.299 58.603 56.287 0.029 0.000 0.931 289 K CB -0.243 32.280 32.500 0.038 0.000 0.715 289 K HN 0.149 nan 8.250 nan 0.000 0.446 290 T N -0.851 113.751 114.554 0.079 0.000 3.054 290 T HA -0.019 4.331 4.350 -0.000 0.000 0.259 290 T C 1.786 176.531 174.700 0.075 0.000 1.092 290 T CA 1.009 63.166 62.100 0.094 0.000 1.121 290 T CB -0.038 68.870 68.868 0.068 0.000 0.912 290 T HN 0.297 nan 8.240 nan 0.000 0.489 291 S N 1.123 116.850 115.700 0.046 0.000 2.425 291 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 291 S C 2.462 177.076 174.600 0.024 0.000 1.024 291 S CA 0.956 59.168 58.200 0.019 0.000 0.951 291 S CB -0.470 62.720 63.200 -0.017 0.000 0.796 291 S HN 0.437 nan 8.310 nan 0.000 0.498 292 A N 2.152 124.995 122.820 0.039 0.000 1.906 292 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 292 A C 2.101 179.734 177.584 0.082 0.000 1.282 292 A CA 2.192 54.256 52.037 0.044 0.000 0.675 292 A CB -1.344 17.679 19.000 0.037 0.000 0.838 292 A HN 0.653 nan 8.150 nan 0.000 0.469 293 I N 0.124 120.782 120.570 0.147 0.000 2.163 293 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 293 I C 2.220 178.305 176.117 -0.053 0.000 1.085 293 I CA 2.280 63.588 61.300 0.013 0.000 1.347 293 I CB -0.576 37.326 38.000 -0.163 0.000 1.044 293 I HN 0.542 nan 8.210 nan 0.000 0.408 294 E N -0.459 119.716 120.200 -0.041 0.000 2.051 294 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 294 E C 2.244 178.825 176.600 -0.032 0.000 0.991 294 E CA 1.696 58.059 56.400 -0.062 0.000 0.799 294 E CB -0.250 29.426 29.700 -0.041 0.000 0.748 294 E HN 0.402 nan 8.360 nan 0.000 0.449 295 V N 1.282 121.185 119.914 -0.018 0.000 2.407 295 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 295 V C 2.270 178.348 176.094 -0.027 0.000 1.055 295 V CA 1.604 63.889 62.300 -0.025 0.000 1.049 295 V CB -0.417 31.375 31.823 -0.052 0.000 0.662 295 V HN 0.301 nan 8.190 nan 0.000 0.455 296 M N -0.854 118.734 119.600 -0.020 0.000 2.086 296 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 296 M C 2.199 178.507 176.300 0.013 0.000 1.067 296 M CA 1.965 57.257 55.300 -0.013 0.000 1.116 296 M CB -0.418 32.186 32.600 0.008 0.000 1.348 296 M HN 0.260 nan 8.290 nan 0.000 0.407 297 L N -0.150 121.069 121.223 -0.006 0.000 2.083 297 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 297 L C 2.325 179.275 176.870 0.134 0.000 1.083 297 L CA 1.060 55.898 54.840 -0.003 0.000 0.752 297 L CB -0.511 41.430 42.059 -0.198 0.000 0.899 297 L HN 0.328 nan 8.230 nan 0.000 0.433 298 L N -0.715 120.588 121.223 0.133 0.000 2.017 298 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 298 L C 2.499 179.400 176.870 0.052 0.000 1.073 298 L CA 1.233 56.211 54.840 0.230 0.000 0.745 298 L CB -0.427 41.745 42.059 0.189 0.000 0.894 298 L HN 0.262 nan 8.230 nan 0.000 0.432 299 E N -0.670 119.511 120.200 -0.032 0.000 2.472 299 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 299 E C 1.852 178.417 176.600 -0.058 0.000 1.046 299 E CA 1.092 57.417 56.400 -0.126 0.000 0.871 299 E CB 0.082 29.718 29.700 -0.107 0.000 0.806 299 E HN 0.550 nan 8.360 nan 0.000 0.533 300 T N 0.227 114.802 114.554 0.035 0.000 2.901 300 T HA -0.102 4.248 4.350 -0.000 0.000 0.252 300 T C 2.205 176.886 174.700 -0.031 0.000 1.035 300 T CA 1.186 63.336 62.100 0.084 0.000 1.142 300 T CB -0.127 68.829 68.868 0.147 0.000 0.869 300 T HN 0.247 nan 8.240 nan 0.000 0.442 301 S N 2.627 118.327 115.700 0.000 0.000 2.383 301 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 301 S C 2.076 176.649 174.600 -0.045 0.000 1.030 301 S CA 1.359 59.542 58.200 -0.028 0.000 1.002 301 S CB -0.531 62.665 63.200 -0.008 0.000 0.829 301 S HN 0.482 nan 8.310 nan 0.000 0.467 302 R N 1.832 122.162 120.500 -0.282 0.000 2.105 302 R HA -0.007 4.333 4.340 -0.000 0.000 0.239 302 R C 1.941 178.111 176.300 -0.216 0.000 1.135 302 R CA 1.395 57.180 56.100 -0.524 0.000 0.967 302 R CB -0.175 29.495 30.300 -1.050 0.000 0.861 302 R HN 0.425 nan 8.270 nan 0.000 0.442 303 R N -0.471 119.930 120.500 -0.165 0.000 2.391 303 R HA 0.024 4.364 4.340 -0.000 0.000 0.249 303 R C -0.456 175.783 176.300 -0.102 0.000 0.957 303 R CA -0.274 55.745 56.100 -0.135 0.000 1.093 303 R CB 0.043 30.247 30.300 -0.160 0.000 1.156 303 R HN 0.251 nan 8.270 nan 0.000 0.526 304 Y N 1.295 121.487 120.300 -0.180 0.000 2.359 304 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 304 Y C -0.148 175.689 175.900 -0.105 0.000 1.143 304 Y CA -0.241 57.758 58.100 -0.168 0.000 1.318 304 Y CB 0.601 38.967 38.460 -0.158 0.000 1.234 304 Y HN -0.081 nan 8.280 nan 0.000 0.522 305 N N 8.494 126.741 118.700 -0.754 0.000 2.476 305 N HA 0.306 5.046 4.740 -0.000 0.000 0.257 305 N C -2.843 172.183 175.510 -0.806 0.000 0.970 305 N CA -1.561 51.126 53.050 -0.606 0.000 0.938 305 N CB 1.818 40.119 38.487 -0.310 0.000 1.144 305 N HN 0.455 nan 8.380 nan 0.000 0.500 306 P HA 0.185 nan 4.420 nan 0.000 0.272 306 P C 0.944 178.125 177.300 -0.199 0.000 1.230 306 P CA 0.335 63.221 63.100 -0.357 0.000 0.788 306 P CB 0.837 32.450 31.700 -0.146 0.000 0.949 307 G N 0.683 109.421 108.800 -0.104 0.000 2.990 307 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.225 307 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.225 307 G C 1.600 176.463 174.900 -0.061 0.000 1.304 307 G CA 0.851 45.914 45.100 -0.063 0.000 0.816 307 G HN 0.599 nan 8.290 nan 0.000 0.528 308 S N 0.676 116.316 115.700 -0.101 0.000 2.414 308 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 308 S C 1.164 175.740 174.600 -0.040 0.000 1.022 308 S CA 1.711 59.867 58.200 -0.072 0.000 0.958 308 S CB -0.259 62.883 63.200 -0.097 0.000 0.797 308 S HN 1.436 nan 8.310 nan 0.000 0.493 309 E N 0.793 120.941 120.200 -0.085 0.000 2.416 309 E HA -0.155 4.195 4.350 -0.000 0.000 0.249 309 E C -0.504 176.223 176.600 0.212 0.000 1.124 309 E CA 0.613 57.063 56.400 0.083 0.000 0.732 309 E CB -1.628 28.143 29.700 0.118 0.000 1.286 309 E HN 0.602 nan 8.360 nan 0.000 0.394 310 S N -0.782 114.955 115.700 0.062 0.000 2.627 310 S HA 0.806 5.276 4.470 -0.000 0.000 0.283 310 S C -0.267 174.343 174.600 0.016 0.000 1.127 310 S CA -1.048 57.242 58.200 0.151 0.000 0.863 310 S CB 1.694 64.927 63.200 0.055 0.000 1.121 310 S HN 0.211 nan 8.310 nan 0.000 0.479 311 I N 1.972 122.549 120.570 0.012 0.000 2.382 311 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 311 I C 0.002 175.908 176.117 -0.352 0.000 1.002 311 I CA -0.377 60.781 61.300 -0.237 0.000 1.135 311 I CB 2.123 39.884 38.000 -0.398 0.000 1.288 311 I HN 0.860 nan 8.210 nan 0.000 0.448 312 T N 6.131 120.496 114.554 -0.315 0.000 2.762 312 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 312 T C -0.494 174.099 174.700 -0.178 0.000 0.977 312 T CA -0.302 61.678 62.100 -0.200 0.000 0.961 312 T CB -0.165 68.641 68.868 -0.103 0.000 0.944 312 T HN 0.129 nan 8.240 nan 0.000 0.481 313 F N 4.330 124.393 119.950 0.190 0.000 2.412 313 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 313 F C 1.030 176.886 175.800 0.093 0.000 1.102 313 F CA -1.471 56.581 58.000 0.087 0.000 1.196 313 F CB 0.480 39.473 39.000 -0.012 0.000 1.144 313 F HN 0.533 nan 8.300 nan 0.000 0.541 314 L N 5.421 126.794 121.223 0.250 0.000 3.362 314 L HA -0.410 3.930 4.340 -0.000 0.000 0.551 314 L C 0.794 177.779 176.870 0.191 0.000 1.003 314 L CA 0.035 54.986 54.840 0.185 0.000 1.186 314 L CB -0.357 41.799 42.059 0.162 0.000 1.013 314 L HN 0.757 nan 8.230 nan 0.000 0.600 315 K N -0.415 120.067 120.400 0.137 0.000 3.507 315 K HA -0.258 4.062 4.320 -0.000 0.000 0.306 315 K C 0.221 176.863 176.600 0.070 0.000 1.228 315 K CA 2.003 58.355 56.287 0.107 0.000 1.016 315 K CB -1.071 31.567 32.500 0.231 0.000 1.305 315 K HN 0.885 nan 8.250 nan 0.000 0.417 316 D N -2.692 117.758 120.400 0.084 0.000 2.913 316 D HA 0.526 5.166 4.640 -0.000 0.000 0.293 316 D C -1.265 175.100 176.300 0.109 0.000 1.238 316 D CA 0.020 54.037 54.000 0.028 0.000 0.738 316 D CB 0.565 41.323 40.800 -0.071 0.000 1.254 316 D HN 0.072 nan 8.370 nan 0.000 0.429 317 F N 0.371 120.242 119.950 -0.131 0.000 2.174 317 F HA -0.168 4.359 4.527 -0.000 0.000 0.496 317 F C -0.103 175.343 175.800 -0.590 0.000 1.258 317 F CA 0.090 57.879 58.000 -0.352 0.000 1.597 317 F CB -0.476 38.304 39.000 -0.368 0.000 2.532 317 F HN 0.263 nan 8.300 nan 0.000 0.732 318 S N 4.534 120.100 115.700 -0.224 0.000 2.422 318 S HA 0.531 5.001 4.470 -0.000 0.000 0.283 318 S C -0.774 173.623 174.600 -0.339 0.000 1.163 318 S CA -0.480 57.573 58.200 -0.245 0.000 1.054 318 S CB 0.586 63.723 63.200 -0.105 0.000 0.967 318 S HN 0.368 nan 8.310 nan 0.000 0.499 319 Y N 3.434 123.720 120.300 -0.023 0.000 2.320 319 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 319 Y C 1.008 177.090 175.900 0.303 0.000 1.055 319 Y CA -0.826 57.328 58.100 0.089 0.000 1.143 319 Y CB 1.048 39.629 38.460 0.202 0.000 1.193 319 Y HN 0.868 nan 8.280 nan 0.000 0.477 320 N N 0.897 119.861 118.700 0.441 0.000 2.813 320 N HA 0.454 5.194 4.740 -0.000 0.000 0.320 320 N C 0.486 176.149 175.510 0.254 0.000 1.315 320 N CA -1.006 52.269 53.050 0.375 0.000 0.871 320 N CB 1.273 39.847 38.487 0.146 0.000 1.241 320 N HN 0.462 nan 8.380 nan 0.000 0.602 321 R N 0.058 120.337 120.500 -0.369 0.000 2.103 321 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 321 R C 1.924 178.186 176.300 -0.063 0.000 1.142 321 R CA 1.813 57.583 56.100 -0.551 0.000 0.960 321 R CB -0.389 29.497 30.300 -0.691 0.000 0.858 321 R HN 0.711 nan 8.270 nan 0.000 0.439 322 E N 0.691 120.891 120.200 0.001 0.000 2.051 322 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 322 E C 1.396 178.096 176.600 0.167 0.000 0.991 322 E CA 1.434 57.877 56.400 0.072 0.000 0.799 322 E CB 0.090 29.830 29.700 0.067 0.000 0.748 322 E HN 0.264 nan 8.360 nan 0.000 0.449 323 D N 0.042 120.586 120.400 0.240 0.000 2.116 323 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 323 D C 1.848 178.266 176.300 0.197 0.000 0.998 323 D CA 1.042 55.230 54.000 0.313 0.000 0.836 323 D CB -0.563 40.421 40.800 0.305 0.000 0.951 323 D HN 0.216 nan 8.370 nan 0.000 0.449 324 F N 1.642 121.623 119.950 0.052 0.000 2.087 324 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 324 F C 2.584 178.310 175.800 -0.124 0.000 1.100 324 F CA 1.525 59.464 58.000 -0.101 0.000 1.226 324 F CB -0.251 38.842 39.000 0.154 0.000 0.983 324 F HN -0.067 nan 8.300 nan 0.000 0.479 325 A N -0.056 122.861 122.820 0.162 0.000 1.858 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 325 A C 2.070 179.695 177.584 0.068 0.000 1.190 325 A CA 1.775 53.870 52.037 0.096 0.000 0.617 325 A CB -0.732 18.314 19.000 0.078 0.000 0.827 325 A HN 0.340 nan 8.150 nan 0.000 0.443 326 K N -0.328 120.136 120.400 0.108 0.000 2.442 326 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 326 K C 1.450 178.112 176.600 0.103 0.000 1.045 326 K CA 0.834 57.194 56.287 0.121 0.000 0.937 326 K CB -0.278 32.355 32.500 0.221 0.000 0.757 326 K HN 0.481 nan 8.250 nan 0.000 0.474 327 A N -0.332 122.497 122.820 0.015 0.000 2.348 327 A HA 0.343 4.663 4.320 -0.000 0.000 0.224 327 A C 1.316 178.930 177.584 0.050 0.000 1.227 327 A CA 0.585 52.588 52.037 -0.056 0.000 0.885 327 A CB 0.304 18.944 19.000 -0.600 0.000 0.933 327 A HN 0.354 nan 8.150 nan 0.000 0.506 328 G N -1.161 107.682 108.800 0.072 0.000 2.307 328 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.210 328 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.210 328 G C 0.106 175.090 174.900 0.140 0.000 1.005 328 G CA -0.072 45.118 45.100 0.150 0.000 0.634 328 G HN 0.232 nan 8.290 nan 0.000 0.496 329 L N 2.051 123.350 121.223 0.128 0.000 2.479 329 L HA 0.382 4.722 4.340 -0.000 0.000 0.270 329 L C 1.166 178.151 176.870 0.192 0.000 1.236 329 L CA 0.522 55.498 54.840 0.227 0.000 0.823 329 L CB 0.134 42.386 42.059 0.320 0.000 1.098 329 L HN 0.749 nan 8.230 nan 0.000 0.500 330 Q N -0.032 119.905 119.800 0.229 0.000 2.257 330 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 330 Q C 0.589 176.693 176.000 0.173 0.000 0.997 330 Q CA -0.750 55.150 55.803 0.162 0.000 0.873 330 Q CB 1.844 30.658 28.738 0.127 0.000 1.312 330 Q HN 0.290 nan 8.270 nan 0.000 0.450 331 V N 1.616 121.594 119.914 0.108 0.000 2.380 331 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 331 V C 1.983 178.138 176.094 0.103 0.000 1.063 331 V CA 2.647 64.994 62.300 0.078 0.000 1.055 331 V CB -0.666 31.181 31.823 0.040 0.000 0.657 331 V HN 0.983 nan 8.190 nan 0.000 0.455 332 E N -1.275 118.997 120.200 0.120 0.000 2.515 332 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 332 E C 1.626 178.365 176.600 0.232 0.000 1.071 332 E CA 1.142 57.620 56.400 0.130 0.000 0.880 332 E CB -0.232 29.523 29.700 0.092 0.000 0.828 332 E HN 0.704 nan 8.360 nan 0.000 0.540 333 F N 0.561 120.549 119.950 0.064 0.000 2.729 333 F HA 0.326 4.853 4.527 -0.000 0.000 0.304 333 F C 1.687 177.560 175.800 0.121 0.000 1.008 333 F CA -0.712 57.339 58.000 0.085 0.000 1.188 333 F CB 0.008 39.068 39.000 0.100 0.000 0.980 333 F HN -0.159 nan 8.300 nan 0.000 0.627 334 I N 0.717 121.322 120.570 0.059 0.000 2.202 334 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 334 I C 1.927 178.052 176.117 0.013 0.000 1.091 334 I CA 1.214 62.490 61.300 -0.039 0.000 1.368 334 I CB -0.574 37.435 38.000 0.015 0.000 1.058 334 I HN 0.109 nan 8.210 nan 0.000 0.410 335 N N 1.009 119.717 118.700 0.012 0.000 2.043 335 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 335 N C -0.661 174.885 175.510 0.059 0.000 1.037 335 N CA 1.619 54.682 53.050 0.021 0.000 0.851 335 N CB -1.836 36.660 38.487 0.014 0.000 1.027 335 N HN 0.207 nan 8.380 nan 0.000 0.422 336 P HA -0.072 nan 4.420 nan 0.000 0.216 336 P C 1.589 178.913 177.300 0.040 0.000 1.150 336 P CA 0.868 64.011 63.100 0.072 0.000 0.843 336 P CB 0.078 31.852 31.700 0.123 0.000 0.787 337 I N -2.171 118.365 120.570 -0.057 0.000 2.113 337 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 337 I C 2.016 178.033 176.117 -0.165 0.000 1.070 337 I CA 1.618 62.814 61.300 -0.175 0.000 1.332 337 I CB -0.634 37.110 38.000 -0.426 0.000 1.044 337 I HN -0.134 nan 8.210 nan 0.000 0.402 338 F N 0.882 120.676 119.950 -0.261 0.000 2.269 338 F HA -0.203 4.324 4.527 0.000 0.000 0.301 338 F C 2.473 178.113 175.800 -0.267 0.000 1.082 338 F CA 1.316 59.151 58.000 -0.275 0.000 1.360 338 F CB -0.464 38.406 39.000 -0.216 0.000 1.041 338 F HN 0.097 nan 8.300 nan 0.000 0.512 339 E N 0.164 120.369 120.200 0.009 0.000 2.028 339 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 339 E C 2.055 178.614 176.600 -0.068 0.000 0.984 339 E CA 1.155 57.541 56.400 -0.023 0.000 0.800 339 E CB -0.796 28.924 29.700 0.032 0.000 0.758 339 E HN 0.318 nan 8.360 nan 0.000 0.448 340 F N 0.589 120.448 119.950 -0.152 0.000 2.250 340 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 340 F C 2.080 177.748 175.800 -0.220 0.000 1.077 340 F CA 1.471 59.386 58.000 -0.142 0.000 1.348 340 F CB -0.304 38.632 39.000 -0.107 0.000 1.040 340 F HN -0.029 nan 8.300 nan 0.000 0.509 341 S N 0.419 115.905 115.700 -0.355 0.000 2.336 341 S HA -0.178 4.292 4.470 -0.000 0.000 0.214 341 S C 2.034 176.144 174.600 -0.817 0.000 1.032 341 S CA 1.121 58.914 58.200 -0.678 0.000 1.001 341 S CB -0.488 62.098 63.200 -1.023 0.000 0.953 341 S HN 0.433 nan 8.310 nan 0.000 0.430 342 R N 1.287 121.213 120.500 -0.955 0.000 2.165 342 R HA -0.250 4.090 4.340 -0.000 0.000 0.254 342 R C 2.183 178.358 176.300 -0.209 0.000 1.153 342 R CA 1.804 57.642 56.100 -0.438 0.000 0.971 342 R CB -0.608 29.592 30.300 -0.167 0.000 0.878 342 R HN 0.390 nan 8.270 nan 0.000 0.449 343 A N 0.614 123.276 122.820 -0.263 0.000 1.845 343 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 343 A C 2.231 179.658 177.584 -0.261 0.000 1.195 343 A CA 1.562 53.465 52.037 -0.225 0.000 0.616 343 A CB -0.454 18.407 19.000 -0.231 0.000 0.832 343 A HN 0.326 nan 8.150 nan 0.000 0.443 344 M N -0.150 119.194 119.600 -0.427 0.000 2.149 344 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 344 M C 1.927 178.155 176.300 -0.121 0.000 1.064 344 M CA 1.923 57.016 55.300 -0.345 0.000 1.102 344 M CB -1.608 30.727 32.600 -0.442 0.000 1.369 344 M HN 0.675 nan 8.290 nan 0.000 0.408 345 N N 0.451 119.116 118.700 -0.059 0.000 2.166 345 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 345 N C 1.502 177.034 175.510 0.037 0.000 1.019 345 N CA 1.516 54.616 53.050 0.084 0.000 0.856 345 N CB -0.005 38.639 38.487 0.262 0.000 0.993 345 N HN 0.143 nan 8.380 nan 0.000 0.426 346 E N 0.271 120.464 120.200 -0.012 0.000 2.118 346 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 346 E C 1.611 178.188 176.600 -0.039 0.000 0.992 346 E CA 0.912 57.300 56.400 -0.019 0.000 0.804 346 E CB -0.286 29.388 29.700 -0.042 0.000 0.741 346 E HN 0.454 nan 8.360 nan 0.000 0.458 347 L N 0.479 121.656 121.223 -0.077 0.000 2.549 347 L HA -0.099 4.241 4.340 -0.000 0.000 0.230 347 L C 0.418 177.242 176.870 -0.078 0.000 1.162 347 L CA 0.300 55.073 54.840 -0.112 0.000 0.834 347 L CB -0.434 41.525 42.059 -0.166 0.000 0.947 347 L HN 0.177 nan 8.230 nan 0.000 0.452 348 Q N 0.729 120.521 119.800 -0.013 0.000 2.395 348 Q HA -0.210 4.130 4.340 -0.000 0.000 0.326 348 Q C 0.160 176.194 176.000 0.056 0.000 1.302 348 Q CA 0.904 56.733 55.803 0.044 0.000 0.949 348 Q CB -1.869 26.907 28.738 0.064 0.000 1.204 348 Q HN 0.527 nan 8.270 nan 0.000 0.444 349 L N 0.415 121.612 121.223 -0.042 0.000 2.461 349 L HA 0.061 4.401 4.340 -0.000 0.000 0.259 349 L C 1.146 178.030 176.870 0.024 0.000 1.248 349 L CA 0.195 54.956 54.840 -0.131 0.000 0.823 349 L CB 0.097 41.767 42.059 -0.647 0.000 1.111 349 L HN 0.362 nan 8.230 nan 0.000 0.516 350 N N -2.166 116.544 118.700 0.018 0.000 2.653 350 N HA 0.192 4.932 4.740 -0.000 0.000 0.294 350 N C -0.019 175.594 175.510 0.171 0.000 1.305 350 N CA -0.711 52.411 53.050 0.120 0.000 0.827 350 N CB 0.572 39.114 38.487 0.091 0.000 1.415 350 N HN 0.373 nan 8.380 nan 0.000 0.546 351 D N -0.015 120.480 120.400 0.159 0.000 2.126 351 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 351 D C 1.759 178.115 176.300 0.094 0.000 1.001 351 D CA 2.675 56.761 54.000 0.143 0.000 0.841 351 D CB -0.874 39.976 40.800 0.083 0.000 0.949 351 D HN 0.692 nan 8.370 nan 0.000 0.446 352 A N 0.838 123.656 122.820 -0.003 0.000 1.877 352 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 352 A C 2.066 179.554 177.584 -0.161 0.000 1.186 352 A CA 1.809 53.776 52.037 -0.117 0.000 0.620 352 A CB -0.662 18.135 19.000 -0.338 0.000 0.822 352 A HN 0.280 nan 8.150 nan 0.000 0.443 353 E N -1.274 118.800 120.200 -0.211 0.000 2.160 353 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 353 E C 1.635 178.135 176.600 -0.167 0.000 0.991 353 E CA 1.273 57.547 56.400 -0.210 0.000 0.810 353 E CB -0.294 29.284 29.700 -0.203 0.000 0.742 353 E HN 0.755 nan 8.360 nan 0.000 0.466 354 F N 0.775 120.704 119.950 -0.036 0.000 2.234 354 F HA -0.068 4.459 4.527 -0.000 0.000 0.296 354 F C 2.403 178.182 175.800 -0.035 0.000 1.089 354 F CA 0.586 58.566 58.000 -0.032 0.000 1.343 354 F CB -0.149 38.822 39.000 -0.049 0.000 1.040 354 F HN 0.007 nan 8.300 nan 0.000 0.498 355 A N 0.837 123.752 122.820 0.159 0.000 1.829 355 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 355 A C 2.142 179.844 177.584 0.197 0.000 1.207 355 A CA 1.721 53.853 52.037 0.158 0.000 0.622 355 A CB -1.257 17.870 19.000 0.213 0.000 0.846 355 A HN 0.315 nan 8.150 nan 0.000 0.447 356 L N -1.256 120.065 121.223 0.164 0.000 2.030 356 L HA -0.296 4.044 4.340 -0.000 0.000 0.222 356 L C 2.608 179.565 176.870 0.145 0.000 1.082 356 L CA 1.700 56.654 54.840 0.189 0.000 0.785 356 L CB -0.743 41.393 42.059 0.129 0.000 0.895 356 L HN 0.441 nan 8.230 nan 0.000 0.439 357 L N -0.257 121.024 121.223 0.097 0.000 1.989 357 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 357 L C 2.362 179.289 176.870 0.095 0.000 1.071 357 L CA 1.811 56.701 54.840 0.084 0.000 0.749 357 L CB -0.453 41.640 42.059 0.056 0.000 0.890 357 L HN 0.101 nan 8.230 nan 0.000 0.431 358 I N -0.813 119.820 120.570 0.104 0.000 2.113 358 I HA -0.416 3.754 4.170 -0.000 0.000 0.242 358 I C 2.577 178.747 176.117 0.088 0.000 1.064 358 I CA 1.594 62.938 61.300 0.073 0.000 1.320 358 I CB -0.739 37.251 38.000 -0.017 0.000 1.028 358 I HN 0.360 nan 8.210 nan 0.000 0.406 359 A N 0.810 123.706 122.820 0.126 0.000 1.917 359 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 359 A C 2.297 179.871 177.584 -0.015 0.000 1.182 359 A CA 1.845 53.864 52.037 -0.029 0.000 0.633 359 A CB -0.953 17.864 19.000 -0.305 0.000 0.819 359 A HN 0.449 nan 8.150 nan 0.000 0.448 360 I N -0.938 119.657 120.570 0.041 0.000 2.226 360 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 360 I C 2.824 179.002 176.117 0.102 0.000 1.100 360 I CA 1.418 62.783 61.300 0.109 0.000 1.374 360 I CB -0.257 37.815 38.000 0.120 0.000 1.057 360 I HN 0.409 nan 8.210 nan 0.000 0.413 361 S N 1.080 116.819 115.700 0.065 0.000 2.356 361 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 361 S C 2.078 176.689 174.600 0.018 0.000 1.032 361 S CA 1.346 59.572 58.200 0.044 0.000 1.005 361 S CB -0.285 62.935 63.200 0.033 0.000 0.867 361 S HN 0.327 nan 8.310 nan 0.000 0.449 362 I N -0.033 120.516 120.570 -0.035 0.000 2.286 362 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 362 I C 0.393 176.403 176.117 -0.178 0.000 1.115 362 I CA 0.968 62.175 61.300 -0.156 0.000 1.392 362 I CB -0.250 37.562 38.000 -0.313 0.000 1.065 362 I HN 0.235 nan 8.210 nan 0.000 0.418 363 F N 1.290 121.247 119.950 0.012 0.000 2.752 363 F HA 0.170 4.697 4.527 0.000 0.000 0.332 363 F C 0.660 176.495 175.800 0.058 0.000 1.188 363 F CA -0.162 57.867 58.000 0.049 0.000 1.296 363 F CB -0.320 38.703 39.000 0.038 0.000 1.526 363 F HN -0.196 nan 8.300 nan 0.000 0.576 364 S N 0.838 116.642 115.700 0.175 0.000 2.415 364 S HA 0.388 4.858 4.470 -0.000 0.000 0.313 364 S C 1.278 175.951 174.600 0.121 0.000 1.067 364 S CA -0.374 57.903 58.200 0.128 0.000 1.099 364 S CB 1.284 64.531 63.200 0.079 0.000 0.991 364 S HN 0.527 nan 8.310 nan 0.000 0.491 365 A N 2.613 125.510 122.820 0.128 0.000 2.125 365 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 365 A C 1.791 179.421 177.584 0.075 0.000 1.156 365 A CA 1.324 53.425 52.037 0.107 0.000 0.671 365 A CB -0.242 18.819 19.000 0.101 0.000 0.794 365 A HN 0.840 nan 8.150 nan 0.000 0.459 366 D N -1.021 119.418 120.400 0.065 0.000 2.339 366 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 366 D C 0.082 176.408 176.300 0.043 0.000 1.050 366 D CA -0.298 53.731 54.000 0.049 0.000 0.856 366 D CB -0.166 40.658 40.800 0.041 0.000 0.922 366 D HN 0.053 nan 8.370 nan 0.000 0.518 367 R N 2.310 122.840 120.500 0.049 0.000 2.698 367 R HA 0.167 4.507 4.340 -0.000 0.000 0.266 367 R C -1.921 174.403 176.300 0.040 0.000 1.026 367 R CA -1.394 54.732 56.100 0.044 0.000 1.102 367 R CB -0.701 29.628 30.300 0.048 0.000 0.978 367 R HN 0.237 nan 8.270 nan 0.000 0.436 368 P HA -0.022 nan 4.420 nan 0.000 0.270 368 P C -0.669 176.651 177.300 0.033 0.000 1.223 368 P CA -0.075 63.044 63.100 0.033 0.000 0.785 368 P CB 0.305 32.024 31.700 0.032 0.000 0.923 369 N N -2.357 116.360 118.700 0.028 0.000 2.741 369 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 369 N C -0.614 174.911 175.510 0.025 0.000 1.115 369 N CA 0.040 53.105 53.050 0.024 0.000 0.724 369 N CB -1.406 37.095 38.487 0.024 0.000 1.090 369 N HN 0.153 nan 8.380 nan 0.000 0.558 370 V N 0.630 120.562 119.914 0.030 0.000 2.439 370 V HA 0.162 4.282 4.120 -0.000 0.000 0.282 370 V C 1.066 177.177 176.094 0.028 0.000 1.039 370 V CA -0.081 62.239 62.300 0.033 0.000 0.913 370 V CB 1.854 33.706 31.823 0.048 0.000 0.983 370 V HN 0.141 nan 8.190 nan 0.000 0.460 371 Q N 2.251 122.065 119.800 0.023 0.000 2.159 371 Q HA 0.062 4.402 4.340 -0.000 0.000 0.194 371 Q C 1.202 177.215 176.000 0.022 0.000 0.968 371 Q CA 0.991 56.805 55.803 0.018 0.000 0.837 371 Q CB 0.082 28.826 28.738 0.010 0.000 0.920 371 Q HN 0.758 nan 8.270 nan 0.000 0.485 372 D N 0.939 121.353 120.400 0.023 0.000 2.767 372 D HA -0.016 4.623 4.640 -0.000 0.000 0.231 372 D C 0.252 176.578 176.300 0.042 0.000 1.105 372 D CA 0.089 54.106 54.000 0.027 0.000 1.024 372 D CB 0.225 41.038 40.800 0.022 0.000 1.123 372 D HN 0.372 nan 8.370 nan 0.000 0.470 373 Q N 0.339 120.164 119.800 0.042 0.000 2.181 373 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 373 Q C 2.061 178.093 176.000 0.054 0.000 0.980 373 Q CA 0.845 56.680 55.803 0.053 0.000 0.862 373 Q CB 0.372 29.137 28.738 0.045 0.000 0.905 373 Q HN 0.535 nan 8.270 nan 0.000 0.429 374 L N 0.277 121.524 121.223 0.039 0.000 2.093 374 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 374 L C 2.554 179.444 176.870 0.032 0.000 1.085 374 L CA 0.876 55.735 54.840 0.032 0.000 0.755 374 L CB -0.443 41.627 42.059 0.018 0.000 0.904 374 L HN 0.311 nan 8.230 nan 0.000 0.435 375 Q N 0.049 119.870 119.800 0.034 0.000 2.020 375 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 375 Q C 2.356 178.385 176.000 0.048 0.000 0.982 375 Q CA 1.447 57.268 55.803 0.031 0.000 0.838 375 Q CB -0.417 28.342 28.738 0.035 0.000 0.899 375 Q HN 0.340 nan 8.270 nan 0.000 0.423 376 V N 0.882 120.857 119.914 0.101 0.000 2.332 376 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 376 V C 2.244 178.417 176.094 0.133 0.000 1.055 376 V CA 2.052 64.462 62.300 0.184 0.000 1.038 376 V CB -0.529 31.429 31.823 0.224 0.000 0.651 376 V HN 0.368 nan 8.190 nan 0.000 0.450 377 E N 0.516 120.777 120.200 0.101 0.000 2.005 377 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 377 E C 2.457 179.111 176.600 0.091 0.000 1.010 377 E CA 1.874 58.333 56.400 0.098 0.000 0.825 377 E CB -0.244 29.502 29.700 0.077 0.000 0.769 377 E HN 0.683 nan 8.360 nan 0.000 0.456 378 R N 0.593 121.122 120.500 0.049 0.000 2.117 378 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 378 R C 2.377 178.691 176.300 0.024 0.000 1.143 378 R CA 1.561 57.676 56.100 0.024 0.000 0.968 378 R CB -0.847 29.433 30.300 -0.033 0.000 0.863 378 R HN 0.206 nan 8.270 nan 0.000 0.444 379 L N 0.938 122.132 121.223 -0.048 0.000 2.042 379 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 379 L C 3.109 179.914 176.870 -0.108 0.000 1.076 379 L CA 1.844 56.566 54.840 -0.197 0.000 0.749 379 L CB -0.413 41.350 42.059 -0.492 0.000 0.893 379 L HN 0.425 nan 8.230 nan 0.000 0.432 380 Q N -0.977 118.828 119.800 0.008 0.000 2.079 380 Q HA -0.284 4.056 4.340 -0.000 0.000 0.200 380 Q C 2.316 178.463 176.000 0.244 0.000 0.974 380 Q CA 1.465 57.375 55.803 0.177 0.000 0.840 380 Q CB -0.194 28.663 28.738 0.198 0.000 0.898 380 Q HN 0.516 nan 8.270 nan 0.000 0.430 381 H N 0.055 119.185 119.070 0.101 0.000 2.357 381 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 381 H C 1.610 176.984 175.328 0.077 0.000 1.108 381 H CA 2.112 58.215 56.048 0.092 0.000 1.273 381 H CB -0.152 29.641 29.762 0.052 0.000 1.367 381 H HN 0.300 nan 8.280 nan 0.000 0.498 382 T N 0.299 114.976 114.554 0.205 0.000 2.699 382 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 382 T C 1.708 176.329 174.700 -0.131 0.000 1.036 382 T CA 1.891 63.989 62.100 -0.003 0.000 1.147 382 T CB -0.474 68.268 68.868 -0.210 0.000 0.862 382 T HN 0.497 nan 8.240 nan 0.000 0.446 383 Y N 0.182 120.506 120.300 0.040 0.000 2.420 383 Y HA 0.082 4.632 4.550 -0.000 0.000 0.292 383 Y C 2.458 178.405 175.900 0.078 0.000 1.119 383 Y CA -0.106 58.035 58.100 0.067 0.000 1.229 383 Y CB -0.407 38.114 38.460 0.102 0.000 1.026 383 Y HN -0.005 nan 8.280 nan 0.000 0.554 384 V N 0.338 120.375 119.914 0.205 0.000 2.261 384 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 384 V C 2.270 178.442 176.094 0.129 0.000 1.047 384 V CA 2.293 64.704 62.300 0.185 0.000 1.015 384 V CB -0.590 31.290 31.823 0.096 0.000 0.642 384 V HN 0.384 nan 8.190 nan 0.000 0.446 385 E N 0.208 120.380 120.200 -0.047 0.000 2.070 385 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 385 E C 2.208 178.808 176.600 -0.001 0.000 1.004 385 E CA 1.645 58.004 56.400 -0.068 0.000 0.805 385 E CB -0.301 29.332 29.700 -0.111 0.000 0.744 385 E HN 0.557 nan 8.360 nan 0.000 0.451 386 A N 0.897 123.729 122.820 0.020 0.000 1.877 386 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 386 A C 2.174 179.827 177.584 0.115 0.000 1.186 386 A CA 1.498 53.562 52.037 0.045 0.000 0.620 386 A CB -0.814 18.196 19.000 0.017 0.000 0.822 386 A HN 0.407 nan 8.150 nan 0.000 0.443 387 L N -0.940 120.374 121.223 0.152 0.000 2.127 387 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 387 L C 2.286 179.259 176.870 0.172 0.000 1.089 387 L CA 2.695 57.651 54.840 0.193 0.000 0.757 387 L CB -0.818 41.392 42.059 0.251 0.000 0.899 387 L HN 0.593 nan 8.230 nan 0.000 0.434 388 H N -0.032 118.933 119.070 -0.174 0.000 2.270 388 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 388 H C 2.083 177.236 175.328 -0.292 0.000 1.077 388 H CA 1.671 57.320 56.048 -0.665 0.000 1.294 388 H CB -0.462 28.724 29.762 -0.960 0.000 1.371 388 H HN 0.425 nan 8.280 nan 0.000 0.491 389 A N 0.118 122.886 122.820 -0.087 0.000 1.859 389 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 389 A C 2.511 180.095 177.584 -0.001 0.000 1.198 389 A CA 1.873 53.848 52.037 -0.105 0.000 0.629 389 A CB -1.681 17.274 19.000 -0.075 0.000 0.830 389 A HN 0.641 nan 8.150 nan 0.000 0.446 390 Y N 0.275 120.558 120.300 -0.030 0.000 2.139 390 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 390 Y C 2.469 178.380 175.900 0.019 0.000 1.179 390 Y CA 2.087 60.185 58.100 -0.003 0.000 1.161 390 Y CB -0.220 38.257 38.460 0.028 0.000 0.970 390 Y HN 0.101 nan 8.280 nan 0.000 0.511 391 V N 0.016 120.131 119.914 0.335 0.000 2.261 391 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 391 V C 2.542 178.745 176.094 0.180 0.000 1.047 391 V CA 2.024 64.510 62.300 0.310 0.000 1.015 391 V CB -1.137 30.863 31.823 0.294 0.000 0.642 391 V HN 0.678 nan 8.190 nan 0.000 0.446 392 S N 0.495 116.250 115.700 0.090 0.000 2.377 392 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 392 S C 1.908 176.486 174.600 -0.036 0.000 1.042 392 S CA 2.184 60.394 58.200 0.017 0.000 1.086 392 S CB -0.905 62.248 63.200 -0.078 0.000 0.995 392 S HN 0.480 nan 8.310 nan 0.000 0.428 393 I N 2.876 123.387 120.570 -0.098 0.000 2.045 393 I HA -0.259 3.911 4.170 -0.000 0.000 0.233 393 I C 3.007 179.012 176.117 -0.186 0.000 1.048 393 I CA 1.941 63.144 61.300 -0.163 0.000 1.313 393 I CB -0.808 37.055 38.000 -0.229 0.000 1.043 393 I HN 0.465 nan 8.210 nan 0.000 0.393 394 N N 0.415 118.957 118.700 -0.263 0.000 2.184 394 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 394 N C 0.635 175.969 175.510 -0.293 0.000 1.011 394 N CA 1.525 54.397 53.050 -0.297 0.000 0.867 394 N CB -0.042 38.277 38.487 -0.281 0.000 0.993 394 N HN 0.405 nan 8.380 nan 0.000 0.433 395 H N 0.237 119.297 119.070 -0.016 0.000 2.340 395 H HA 0.349 4.905 4.556 -0.000 0.000 0.233 395 H C -2.187 173.118 175.328 -0.039 0.000 1.435 395 H CA -1.474 54.573 56.048 -0.002 0.000 1.389 395 H CB 1.404 31.195 29.762 0.048 0.000 1.491 395 H HN 0.373 nan 8.280 nan 0.000 0.518 396 P HA 0.073 nan 4.420 nan 0.000 0.276 396 P C 0.064 177.296 177.300 -0.114 0.000 1.261 396 P CA -0.076 62.916 63.100 -0.180 0.000 0.800 396 P CB 1.490 32.937 31.700 -0.422 0.000 1.066 397 H N -2.838 116.261 119.070 0.047 0.000 3.366 397 H HA -0.172 4.384 4.556 -0.000 0.000 0.233 397 H C -0.174 175.182 175.328 0.047 0.000 1.102 397 H CA 1.500 57.573 56.048 0.041 0.000 1.184 397 H CB -2.133 27.651 29.762 0.036 0.000 1.216 397 H HN 0.495 nan 8.280 nan 0.000 0.317 398 D N -0.214 120.273 120.400 0.146 0.000 2.621 398 D HA 0.154 4.794 4.640 -0.000 0.000 0.274 398 D C -1.458 174.893 176.300 0.085 0.000 1.215 398 D CA -1.151 52.907 54.000 0.095 0.000 0.810 398 D CB 0.826 41.664 40.800 0.062 0.000 1.248 398 D HN 0.121 nan 8.370 nan 0.000 0.517 399 P HA -0.065 nan 4.420 nan 0.000 0.225 399 P C 1.523 178.893 177.300 0.115 0.000 1.148 399 P CA 0.313 63.480 63.100 0.112 0.000 0.779 399 P CB 0.639 32.399 31.700 0.101 0.000 0.780 400 L N -1.918 119.346 121.223 0.068 0.000 2.341 400 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 400 L C 2.688 179.570 176.870 0.020 0.000 1.115 400 L CA 0.363 55.227 54.840 0.040 0.000 0.820 400 L CB -0.789 41.276 42.059 0.010 0.000 0.944 400 L HN -0.066 nan 8.230 nan 0.000 0.452 401 M N 0.329 119.937 119.600 0.013 0.000 2.103 401 M HA -0.317 4.162 4.480 -0.000 0.000 0.255 401 M C 2.058 178.381 176.300 0.038 0.000 1.074 401 M CA 2.101 57.381 55.300 -0.034 0.000 1.090 401 M CB -0.595 31.953 32.600 -0.087 0.000 1.325 401 M HN 0.200 nan 8.290 nan 0.000 0.403 402 F N 0.335 120.252 119.950 -0.055 0.000 2.046 402 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 402 F C -0.916 174.820 175.800 -0.106 0.000 1.123 402 F CA 1.664 59.609 58.000 -0.092 0.000 1.199 402 F CB -2.140 36.757 39.000 -0.172 0.000 0.972 402 F HN 0.154 nan 8.300 nan 0.000 0.474 403 P HA -0.177 nan 4.420 nan 0.000 0.215 403 P C 1.615 178.779 177.300 -0.227 0.000 1.157 403 P CA 2.160 65.074 63.100 -0.310 0.000 0.868 403 P CB -0.192 31.430 31.700 -0.129 0.000 0.788 404 R N -1.323 119.094 120.500 -0.138 0.000 2.117 404 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 404 R C 2.366 178.588 176.300 -0.130 0.000 1.143 404 R CA 1.600 57.632 56.100 -0.113 0.000 0.968 404 R CB -0.830 29.413 30.300 -0.095 0.000 0.863 404 R HN 0.271 nan 8.270 nan 0.000 0.444 405 M N 0.503 120.011 119.600 -0.154 0.000 2.062 405 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 405 M C 2.061 178.269 176.300 -0.153 0.000 1.076 405 M CA 1.592 56.808 55.300 -0.141 0.000 1.122 405 M CB -0.088 32.450 32.600 -0.105 0.000 1.312 405 M HN 0.087 nan 8.290 nan 0.000 0.412 406 L N 0.004 121.065 121.223 -0.271 0.000 2.351 406 L HA -0.259 4.081 4.340 -0.000 0.000 0.220 406 L C 2.301 179.086 176.870 -0.142 0.000 1.127 406 L CA 0.640 55.334 54.840 -0.243 0.000 0.786 406 L CB -0.656 41.151 42.059 -0.421 0.000 0.914 406 L HN 0.504 nan 8.230 nan 0.000 0.443 407 M N -0.884 118.642 119.600 -0.123 0.000 2.334 407 M HA -0.068 4.412 4.480 -0.000 0.000 0.266 407 M C 2.112 178.410 176.300 -0.003 0.000 1.082 407 M CA 1.212 56.474 55.300 -0.064 0.000 1.141 407 M CB -0.589 31.972 32.600 -0.066 0.000 1.380 407 M HN 0.071 nan 8.290 nan 0.000 0.440 408 K N 0.729 121.141 120.400 0.019 0.000 2.211 408 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 408 K C 2.006 178.683 176.600 0.129 0.000 1.047 408 K CA 0.990 57.360 56.287 0.139 0.000 0.935 408 K CB -0.842 31.747 32.500 0.147 0.000 0.728 408 K HN 0.391 nan 8.250 nan 0.000 0.452 409 L N 0.536 121.790 121.223 0.052 0.000 2.187 409 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 409 L C 2.270 179.150 176.870 0.016 0.000 1.100 409 L CA 0.707 55.566 54.840 0.032 0.000 0.765 409 L CB -0.383 41.681 42.059 0.008 0.000 0.904 409 L HN -0.102 nan 8.230 nan 0.000 0.437 410 V N -1.764 118.159 119.914 0.014 0.000 2.407 410 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 410 V C 2.438 178.538 176.094 0.010 0.000 1.041 410 V CA 1.642 63.946 62.300 0.006 0.000 1.040 410 V CB -0.001 31.822 31.823 0.000 0.000 0.671 410 V HN 0.331 nan 8.190 nan 0.000 0.455 411 S N 0.208 115.933 115.700 0.041 0.000 2.419 411 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 411 S C 1.895 176.453 174.600 -0.070 0.000 1.016 411 S CA 1.269 59.493 58.200 0.040 0.000 0.974 411 S CB -0.320 62.989 63.200 0.182 0.000 0.786 411 S HN 0.451 nan 8.310 nan 0.000 0.492 412 L N 0.876 122.040 121.223 -0.098 0.000 2.083 412 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 412 L C 2.636 179.445 176.870 -0.103 0.000 1.083 412 L CA 0.911 55.644 54.840 -0.179 0.000 0.752 412 L CB -0.413 41.574 42.059 -0.120 0.000 0.899 412 L HN 0.147 nan 8.230 nan 0.000 0.433 413 R N -0.536 119.933 120.500 -0.052 0.000 2.105 413 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 413 R C 2.228 178.507 176.300 -0.035 0.000 1.135 413 R CA 1.468 57.548 56.100 -0.033 0.000 0.967 413 R CB -1.415 28.876 30.300 -0.016 0.000 0.861 413 R HN 0.295 nan 8.270 nan 0.000 0.442 414 T N 1.590 116.124 114.554 -0.034 0.000 2.770 414 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 414 T C 1.986 176.672 174.700 -0.024 0.000 1.039 414 T CA 0.701 62.787 62.100 -0.023 0.000 1.142 414 T CB -0.097 68.766 68.868 -0.007 0.000 0.868 414 T HN 0.086 nan 8.240 nan 0.000 0.435 415 L N 0.771 121.968 121.223 -0.043 0.000 2.127 415 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 415 L C 2.797 179.663 176.870 -0.006 0.000 1.089 415 L CA 0.797 55.634 54.840 -0.005 0.000 0.757 415 L CB -0.502 41.486 42.059 -0.119 0.000 0.899 415 L HN 0.249 nan 8.230 nan 0.000 0.434 416 S N -0.359 115.310 115.700 -0.053 0.000 2.348 416 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 416 S C 2.230 176.795 174.600 -0.058 0.000 1.033 416 S CA 1.659 59.825 58.200 -0.056 0.000 1.010 416 S CB -0.145 63.028 63.200 -0.045 0.000 0.891 416 S HN 0.632 nan 8.310 nan 0.000 0.442 417 S N 0.518 116.183 115.700 -0.058 0.000 2.447 417 S HA -0.003 4.467 4.470 -0.000 0.000 0.233 417 S C 1.751 176.282 174.600 -0.115 0.000 1.006 417 S CA 0.988 59.142 58.200 -0.076 0.000 0.957 417 S CB -0.484 62.683 63.200 -0.056 0.000 0.773 417 S HN 0.325 nan 8.310 nan 0.000 0.507 418 V N 2.228 122.078 119.914 -0.107 0.000 2.323 418 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 418 V C 2.762 178.629 176.094 -0.378 0.000 1.041 418 V CA 1.868 64.084 62.300 -0.140 0.000 1.025 418 V CB -1.077 30.744 31.823 -0.005 0.000 0.656 418 V HN 0.708 nan 8.190 nan 0.000 0.451 419 H N 1.394 120.073 119.070 -0.651 0.000 2.352 419 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 419 H C 2.394 177.334 175.328 -0.647 0.000 1.097 419 H CA 2.131 57.539 56.048 -1.065 0.000 1.311 419 H CB 0.016 29.273 29.762 -0.842 0.000 1.377 419 H HN 0.561 nan 8.280 nan 0.000 0.504 420 S N -0.218 115.200 115.700 -0.470 0.000 2.481 420 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 420 S C 1.777 176.206 174.600 -0.285 0.000 0.996 420 S CA 0.883 58.848 58.200 -0.393 0.000 0.942 420 S CB -0.116 62.975 63.200 -0.182 0.000 0.768 420 S HN 0.521 nan 8.310 nan 0.000 0.520 421 E N 0.483 120.520 120.200 -0.271 0.000 2.285 421 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 421 E C 1.988 178.503 176.600 -0.142 0.000 0.997 421 E CA 0.802 57.103 56.400 -0.163 0.000 0.845 421 E CB -0.045 29.573 29.700 -0.136 0.000 0.782 421 E HN 0.639 nan 8.360 nan 0.000 0.491 422 Q N 0.126 119.735 119.800 -0.319 0.000 2.398 422 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 422 Q C 1.623 177.468 176.000 -0.257 0.000 0.932 422 Q CA 0.587 56.219 55.803 -0.285 0.000 0.916 422 Q CB 0.424 28.886 28.738 -0.461 0.000 1.024 422 Q HN 0.050 nan 8.270 nan 0.000 0.504 423 V N 0.237 119.949 119.914 -0.336 0.000 2.446 423 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 423 V C 1.780 177.847 176.094 -0.045 0.000 1.039 423 V CA 1.473 63.643 62.300 -0.217 0.000 1.045 423 V CB -0.616 31.049 31.823 -0.264 0.000 0.681 423 V HN 0.474 nan 8.190 nan 0.000 0.459 424 F N 1.937 121.800 119.950 -0.146 0.000 2.102 424 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 424 F C 2.340 178.098 175.800 -0.069 0.000 1.105 424 F CA 1.590 59.538 58.000 -0.086 0.000 1.239 424 F CB -0.479 38.470 39.000 -0.084 0.000 0.991 424 F HN 0.090 nan 8.300 nan 0.000 0.474 425 A N 0.699 123.561 122.820 0.069 0.000 2.104 425 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 425 A C 2.277 179.784 177.584 -0.128 0.000 1.164 425 A CA 1.975 54.000 52.037 -0.020 0.000 0.659 425 A CB -1.270 17.743 19.000 0.021 0.000 0.808 425 A HN 0.589 nan 8.150 nan 0.000 0.465 426 L N -1.344 119.799 121.223 -0.134 0.000 2.109 426 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 426 L C 2.335 179.093 176.870 -0.186 0.000 1.086 426 L CA 0.690 55.458 54.840 -0.120 0.000 0.760 426 L CB -0.424 41.606 42.059 -0.049 0.000 0.910 426 L HN 0.335 nan 8.230 nan 0.000 0.437 427 R N 0.296 120.616 120.500 -0.301 0.000 2.397 427 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 427 R C 0.252 176.374 176.300 -0.295 0.000 1.102 427 R CA 0.660 56.558 56.100 -0.336 0.000 1.040 427 R CB 0.024 29.989 30.300 -0.558 0.000 0.844 427 R HN 0.287 nan 8.270 nan 0.000 0.478 428 L N -0.281 120.795 121.223 -0.247 0.000 3.431 428 L HA 0.213 4.553 4.340 -0.000 0.000 0.316 428 L C 0.698 177.494 176.870 -0.122 0.000 1.305 428 L CA 0.491 55.230 54.840 -0.169 0.000 0.995 428 L CB 0.576 42.543 42.059 -0.152 0.000 1.411 428 L HN 0.065 nan 8.230 nan 0.000 0.610 429 Q N -0.956 118.767 119.800 -0.129 0.000 2.143 429 Q HA 0.070 4.410 4.340 -0.000 0.000 0.242 429 Q C -0.108 175.813 176.000 -0.132 0.000 0.790 429 Q CA -0.004 55.727 55.803 -0.119 0.000 0.954 429 Q CB 1.541 30.205 28.738 -0.124 0.000 1.155 429 Q HN 0.258 nan 8.270 nan 0.000 0.474 430 D N 1.138 121.461 120.400 -0.128 0.000 2.945 430 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 430 D C -0.955 175.251 176.300 -0.158 0.000 1.158 430 D CA 0.995 54.923 54.000 -0.120 0.000 0.805 430 D CB -0.311 40.431 40.800 -0.098 0.000 1.098 430 D HN 0.054 nan 8.370 nan 0.000 0.426 431 K N 0.546 120.817 120.400 -0.215 0.000 2.221 431 K HA 0.425 4.745 4.320 -0.000 0.000 0.258 431 K C -0.063 176.419 176.600 -0.197 0.000 0.944 431 K CA -0.855 55.214 56.287 -0.364 0.000 0.823 431 K CB 2.028 34.090 32.500 -0.729 0.000 1.113 431 K HN -0.002 nan 8.250 nan 0.000 0.431 432 K N 3.436 123.787 120.400 -0.081 0.000 2.156 432 K HA 0.394 4.714 4.320 -0.000 0.000 0.254 432 K C -0.747 176.021 176.600 0.280 0.000 0.950 432 K CA -0.620 55.714 56.287 0.078 0.000 0.849 432 K CB 0.946 33.479 32.500 0.055 0.000 1.100 432 K HN 0.468 nan 8.250 nan 0.000 0.434 433 L N 4.936 126.305 121.223 0.243 0.000 2.350 433 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 433 L C -1.855 175.103 176.870 0.146 0.000 1.099 433 L CA -2.134 52.861 54.840 0.257 0.000 0.808 433 L CB 1.298 43.501 42.059 0.240 0.000 1.149 433 L HN 0.622 nan 8.230 nan 0.000 0.442 434 P HA 0.157 nan 4.420 nan 0.000 0.275 434 P C -2.315 174.990 177.300 0.007 0.000 1.227 434 P CA -1.368 61.758 63.100 0.044 0.000 0.781 434 P CB 0.612 32.320 31.700 0.014 0.000 0.906 435 P HA -0.288 nan 4.420 nan 0.000 0.232 435 P C 1.644 178.916 177.300 -0.047 0.000 1.135 435 P CA 1.466 64.558 63.100 -0.014 0.000 0.969 435 P CB -0.265 31.426 31.700 -0.015 0.000 0.777 436 L N -1.309 119.868 121.223 -0.076 0.000 1.970 436 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 436 L C 2.355 179.098 176.870 -0.212 0.000 1.071 436 L CA 1.864 56.626 54.840 -0.130 0.000 0.751 436 L CB -1.389 40.585 42.059 -0.141 0.000 0.889 436 L HN -0.086 nan 8.230 nan 0.000 0.432 437 L N -1.123 119.958 121.223 -0.237 0.000 2.042 437 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 437 L C 2.716 179.473 176.870 -0.187 0.000 1.076 437 L CA 1.603 56.206 54.840 -0.394 0.000 0.749 437 L CB -1.005 40.922 42.059 -0.220 0.000 0.893 437 L HN 0.407 nan 8.230 nan 0.000 0.432 438 S N -0.458 115.228 115.700 -0.024 0.000 2.400 438 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 438 S C 1.940 176.554 174.600 0.023 0.000 1.025 438 S CA 1.824 60.057 58.200 0.056 0.000 0.993 438 S CB -0.116 63.116 63.200 0.052 0.000 0.808 438 S HN 0.495 nan 8.310 nan 0.000 0.478 439 E N 0.423 120.596 120.200 -0.046 0.000 2.076 439 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 439 E C 2.001 178.565 176.600 -0.059 0.000 0.979 439 E CA 1.326 57.700 56.400 -0.042 0.000 0.807 439 E CB -0.230 29.435 29.700 -0.058 0.000 0.761 439 E HN 0.842 nan 8.360 nan 0.000 0.454 440 I N -2.348 118.113 120.570 -0.181 0.000 2.928 440 I HA 0.011 4.181 4.170 -0.000 0.000 0.266 440 I C 1.359 177.438 176.117 -0.063 0.000 1.234 440 I CA 0.147 61.313 61.300 -0.224 0.000 1.483 440 I CB -0.128 37.593 38.000 -0.466 0.000 1.097 440 I HN 0.088 nan 8.210 nan 0.000 0.455 441 W N 1.711 123.037 121.300 0.043 0.000 3.653 441 W HA 0.219 4.879 4.660 -0.000 0.000 0.226 441 W C 1.989 178.529 176.519 0.035 0.000 0.999 441 W CA 0.136 57.514 57.345 0.054 0.000 2.473 441 W CB -1.308 28.200 29.460 0.080 0.000 1.228 441 W HN 0.028 nan 8.180 nan 0.000 0.616 442 D N 0.511 121.084 120.400 0.287 0.000 2.360 442 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 442 D C 1.012 177.385 176.300 0.122 0.000 1.025 442 D CA 2.199 56.296 54.000 0.162 0.000 0.903 442 D CB -0.397 40.475 40.800 0.119 0.000 0.900 442 D HN -0.066 nan 8.370 nan 0.000 0.452 443 V N 0.000 119.982 119.914 0.114 0.000 2.409 443 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 443 V CA 0.000 62.349 62.300 0.081 0.000 1.235 443 V CB 0.000 31.855 31.823 0.053 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556