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 3fc6_1_B DATA FIRST_RESID 203 DATA SEQUENCE QLSPEQLGMI EKLVAAQQQC NRRSFSDRLR VTPWPIAPDP QSREARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS INHPHDPLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD V 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 203 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 203 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 204 L N 2.641 123.844 121.223 -0.033 0.000 2.272 204 L HA 0.480 4.821 4.340 0.000 0.000 0.289 204 L C 0.147 177.017 176.870 -0.001 0.000 1.032 204 L CA -0.499 54.340 54.840 -0.002 0.000 0.810 204 L CB 1.611 43.688 42.059 0.031 0.000 1.205 204 L HN 0.740 nan 8.230 nan 0.000 0.422 205 S N 2.919 118.619 115.700 0.000 0.000 2.600 205 S HA 0.297 4.767 4.470 0.000 0.000 0.265 205 S C -1.904 172.702 174.600 0.010 0.000 1.325 205 S CA -1.066 57.134 58.200 0.000 0.000 1.002 205 S CB 1.057 64.254 63.200 -0.004 0.000 0.921 205 S HN 0.391 nan 8.310 nan 0.000 0.554 206 P HA -0.083 nan 4.420 nan 0.000 0.216 206 P C 1.378 178.689 177.300 0.018 0.000 1.150 206 P CA 1.239 64.347 63.100 0.015 0.000 0.837 206 P CB 0.025 31.731 31.700 0.010 0.000 0.786 207 E N -0.283 119.924 120.200 0.011 0.000 2.070 207 E HA -0.259 4.091 4.350 0.000 0.000 0.197 207 E C 2.101 178.710 176.600 0.014 0.000 1.004 207 E CA 1.403 57.809 56.400 0.009 0.000 0.805 207 E CB -0.267 29.432 29.700 -0.001 0.000 0.744 207 E HN 0.288 nan 8.360 nan 0.000 0.451 208 Q N -0.275 119.535 119.800 0.016 0.000 2.123 208 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 208 Q C 2.348 178.383 176.000 0.057 0.000 0.966 208 Q CA 0.895 56.714 55.803 0.026 0.000 0.845 208 Q CB 0.042 28.795 28.738 0.024 0.000 0.907 208 Q HN 0.344 nan 8.270 nan 0.000 0.439 209 L N -0.314 120.945 121.223 0.060 0.000 2.141 209 L HA -0.114 4.226 4.340 0.000 0.000 0.209 209 L C 2.296 179.207 176.870 0.068 0.000 1.094 209 L CA 1.039 55.926 54.840 0.079 0.000 0.763 209 L CB -0.583 41.517 42.059 0.068 0.000 0.908 209 L HN 0.332 nan 8.230 nan 0.000 0.437 210 G N -0.570 108.261 108.800 0.051 0.000 2.404 210 G HA2 -0.279 3.682 3.960 0.000 0.000 0.215 210 G HA3 -0.279 3.682 3.960 0.000 0.000 0.215 210 G C 1.592 176.527 174.900 0.057 0.000 1.174 210 G CA 0.522 45.651 45.100 0.047 0.000 0.780 210 G HN 0.147 nan 8.290 nan 0.000 0.537 211 M N 0.557 120.191 119.600 0.057 0.000 2.108 211 M HA -0.026 4.454 4.480 0.000 0.000 0.261 211 M C 2.522 178.888 176.300 0.109 0.000 1.066 211 M CA 1.436 56.782 55.300 0.076 0.000 1.107 211 M CB -0.570 32.062 32.600 0.053 0.000 1.356 211 M HN 0.273 nan 8.290 nan 0.000 0.406 212 I N 0.399 121.028 120.570 0.099 0.000 2.226 212 I HA -0.291 3.879 4.170 0.000 0.000 0.245 212 I C 2.383 178.552 176.117 0.087 0.000 1.100 212 I CA 1.653 63.009 61.300 0.094 0.000 1.374 212 I CB -0.537 37.499 38.000 0.061 0.000 1.057 212 I HN 0.323 nan 8.210 nan 0.000 0.413 213 E N 1.738 121.985 120.200 0.079 0.000 2.058 213 E HA -0.289 4.061 4.350 0.000 0.000 0.194 213 E C 2.088 178.735 176.600 0.077 0.000 0.997 213 E CA 1.759 58.202 56.400 0.071 0.000 0.801 213 E CB -0.216 29.521 29.700 0.061 0.000 0.746 213 E HN 0.274 nan 8.360 nan 0.000 0.450 214 K N 0.017 120.464 120.400 0.079 0.000 2.020 214 K HA -0.175 4.145 4.320 0.000 0.000 0.212 214 K C 2.262 178.926 176.600 0.107 0.000 1.050 214 K CA 1.768 58.102 56.287 0.079 0.000 0.929 214 K CB -0.340 32.201 32.500 0.069 0.000 0.714 214 K HN 0.221 nan 8.250 nan 0.000 0.443 215 L N 0.602 121.910 121.223 0.142 0.000 1.990 215 L HA -0.238 4.102 4.340 0.000 0.000 0.213 215 L C 2.495 179.523 176.870 0.264 0.000 1.072 215 L CA 1.395 56.376 54.840 0.235 0.000 0.755 215 L CB -0.651 41.565 42.059 0.262 0.000 0.889 215 L HN 0.092 nan 8.230 nan 0.000 0.432 216 V N 0.025 120.030 119.914 0.152 0.000 2.407 216 V HA -0.272 3.848 4.120 0.000 0.000 0.248 216 V C 2.735 178.880 176.094 0.086 0.000 1.055 216 V CA 1.737 64.095 62.300 0.097 0.000 1.049 216 V CB -0.872 30.987 31.823 0.060 0.000 0.662 216 V HN 0.490 nan 8.190 nan 0.000 0.455 217 A N 0.026 122.899 122.820 0.088 0.000 1.898 217 A HA -0.085 4.235 4.320 0.000 0.000 0.216 217 A C 2.448 180.087 177.584 0.091 0.000 1.181 217 A CA 1.948 54.027 52.037 0.071 0.000 0.620 217 A CB -0.754 18.282 19.000 0.060 0.000 0.819 217 A HN 0.556 nan 8.150 nan 0.000 0.442 218 A N -0.694 122.210 122.820 0.139 0.000 1.883 218 A HA -0.243 4.077 4.320 0.000 0.000 0.217 218 A C 2.148 179.867 177.584 0.225 0.000 1.186 218 A CA 1.704 53.850 52.037 0.182 0.000 0.624 218 A CB -0.618 18.497 19.000 0.191 0.000 0.822 218 A HN 0.639 nan 8.150 nan 0.000 0.444 219 Q N -0.786 119.140 119.800 0.210 0.000 2.096 219 Q HA -0.260 4.081 4.340 0.000 0.000 0.204 219 Q C 2.341 178.344 176.000 0.005 0.000 0.982 219 Q CA 1.874 57.686 55.803 0.016 0.000 0.850 219 Q CB -0.244 28.409 28.738 -0.142 0.000 0.901 219 Q HN 0.807 nan 8.270 nan 0.000 0.422 220 Q N 0.333 120.143 119.800 0.017 0.000 2.084 220 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 220 Q C 2.118 178.129 176.000 0.019 0.000 0.978 220 Q CA 1.414 57.218 55.803 0.001 0.000 0.844 220 Q CB -0.105 28.634 28.738 0.001 0.000 0.898 220 Q HN 0.377 nan 8.270 nan 0.000 0.426 221 Q N 0.091 119.916 119.800 0.043 0.000 2.016 221 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 221 Q C 2.194 178.225 176.000 0.052 0.000 0.978 221 Q CA 1.674 57.505 55.803 0.046 0.000 0.833 221 Q CB -0.140 28.630 28.738 0.053 0.000 0.895 221 Q HN 0.448 nan 8.270 nan 0.000 0.427 222 C N 1.162 120.502 119.300 0.065 0.000 2.401 222 C HA -0.145 4.315 4.460 0.000 0.000 0.276 222 C C 2.599 177.619 174.990 0.049 0.000 1.233 222 C CA 1.207 60.263 59.018 0.063 0.000 1.753 222 C CB -1.561 26.230 27.740 0.086 0.000 2.029 222 C HN 0.674 nan 8.230 nan 0.000 0.478 223 N N -0.015 118.705 118.700 0.032 0.000 2.244 223 N HA -0.084 4.656 4.740 0.000 0.000 0.183 223 N C 1.970 177.524 175.510 0.073 0.000 1.016 223 N CA 0.682 53.754 53.050 0.036 0.000 0.866 223 N CB -0.137 38.345 38.487 -0.008 0.000 0.980 223 N HN 0.552 nan 8.380 nan 0.000 0.430 224 R N 0.563 121.098 120.500 0.059 0.000 2.115 224 R HA -0.047 4.294 4.340 0.000 0.000 0.226 224 R C 2.295 178.675 176.300 0.134 0.000 1.100 224 R CA 0.662 56.818 56.100 0.093 0.000 0.980 224 R CB -0.121 30.210 30.300 0.052 0.000 0.875 224 R HN 0.214 nan 8.270 nan 0.000 0.445 225 R N 0.360 120.916 120.500 0.093 0.000 2.092 225 R HA -0.065 4.275 4.340 0.000 0.000 0.231 225 R C 1.937 178.290 176.300 0.089 0.000 1.119 225 R CA 1.708 57.855 56.100 0.079 0.000 0.970 225 R CB 0.009 30.342 30.300 0.056 0.000 0.864 225 R HN 0.035 nan 8.270 nan 0.000 0.440 226 S N 0.270 116.032 115.700 0.105 0.000 2.368 226 S HA -0.133 4.337 4.470 0.000 0.000 0.224 226 S C 1.407 176.099 174.600 0.154 0.000 1.029 226 S CA 1.212 59.478 58.200 0.111 0.000 0.988 226 S CB -0.401 62.866 63.200 0.112 0.000 0.838 226 S HN 0.367 nan 8.310 nan 0.000 0.462 227 F N 2.632 122.603 119.950 0.035 0.000 2.134 227 F HA -0.094 4.433 4.527 0.000 0.000 0.299 227 F C 2.226 178.048 175.800 0.036 0.000 1.097 227 F CA 1.216 59.237 58.000 0.035 0.000 1.264 227 F CB -0.420 38.589 39.000 0.014 0.000 1.001 227 F HN 0.074 nan 8.300 nan 0.000 0.479 228 S N -0.751 114.979 115.700 0.051 0.000 2.603 228 S HA -0.073 4.397 4.470 0.000 0.000 0.220 228 S C 1.247 175.822 174.600 -0.042 0.000 0.967 228 S CA 0.556 58.730 58.200 -0.044 0.000 0.920 228 S CB -0.240 62.984 63.200 0.040 0.000 0.773 228 S HN 0.368 nan 8.310 nan 0.000 0.529 229 D N 1.515 121.907 120.400 -0.013 0.000 2.339 229 D HA 0.025 4.665 4.640 0.000 0.000 0.217 229 D C 1.948 178.243 176.300 -0.009 0.000 1.050 229 D CA 0.027 54.024 54.000 -0.005 0.000 0.856 229 D CB 0.011 40.819 40.800 0.014 0.000 0.922 229 D HN 0.342 nan 8.370 nan 0.000 0.518 230 R N 0.774 121.250 120.500 -0.039 0.000 2.200 230 R HA -0.101 4.239 4.340 0.000 0.000 0.234 230 R C 1.492 177.837 176.300 0.075 0.000 1.127 230 R CA 0.794 56.909 56.100 0.024 0.000 0.989 230 R CB -0.356 29.889 30.300 -0.091 0.000 0.869 230 R HN 0.223 nan 8.270 nan 0.000 0.459 231 L N 0.142 121.374 121.223 0.016 0.000 2.554 231 L HA 0.090 4.430 4.340 0.000 0.000 0.226 231 L C 2.304 179.193 176.870 0.031 0.000 1.137 231 L CA 0.387 55.251 54.840 0.040 0.000 0.863 231 L CB -0.159 41.904 42.059 0.008 0.000 0.985 231 L HN 0.139 nan 8.230 nan 0.000 0.451 232 R N -0.403 120.106 120.500 0.014 0.000 2.235 232 R HA 0.016 4.356 4.340 0.000 0.000 0.213 232 R C 0.440 176.734 176.300 -0.010 0.000 1.059 232 R CA 0.217 56.317 56.100 -0.000 0.000 0.997 232 R CB 0.033 30.327 30.300 -0.009 0.000 0.884 232 R HN 0.084 nan 8.270 nan 0.000 0.462 233 V N 2.409 122.316 119.914 -0.010 0.000 2.508 233 V HA -0.009 4.111 4.120 0.000 0.000 0.281 233 V C 0.479 176.564 176.094 -0.014 0.000 1.041 233 V CA 0.111 62.372 62.300 -0.064 0.000 1.016 233 V CB 1.291 33.015 31.823 -0.165 0.000 0.984 233 V HN 0.192 nan 8.190 nan 0.000 0.478 234 T N 9.131 123.676 114.554 -0.014 0.000 2.849 234 T HA 0.044 4.394 4.350 0.000 0.000 0.289 234 T C -2.110 172.663 174.700 0.123 0.000 1.010 234 T CA -0.172 61.945 62.100 0.029 0.000 1.161 234 T CB 0.205 69.077 68.868 0.006 0.000 0.989 234 T HN 0.520 nan 8.240 nan 0.000 0.523 235 P HA 0.022 nan 4.420 nan 0.000 0.270 235 P C -0.222 177.069 177.300 -0.015 0.000 1.223 235 P CA -0.643 62.515 63.100 0.096 0.000 0.785 235 P CB 0.476 32.220 31.700 0.073 0.000 0.923 236 W N 4.350 125.416 121.300 -0.391 0.000 2.304 236 W HA 0.147 4.807 4.660 0.000 0.000 0.313 236 W C -2.169 174.221 176.519 -0.214 0.000 1.323 236 W CA -1.757 55.282 57.345 -0.510 0.000 1.223 236 W CB 0.336 29.478 29.460 -0.530 0.000 1.237 236 W HN 0.340 nan 8.180 nan 0.000 0.535 237 P HA 0.003 nan 4.420 nan 0.000 0.271 237 P C 0.391 177.521 177.300 -0.284 0.000 1.218 237 P CA 0.203 63.069 63.100 -0.390 0.000 0.780 237 P CB 1.084 32.513 31.700 -0.453 0.000 0.901 238 I N -1.352 119.154 120.570 -0.107 0.000 3.928 238 I HA 0.350 4.520 4.170 0.000 0.000 0.335 238 I C 0.600 176.692 176.117 -0.042 0.000 1.325 238 I CA -0.552 60.735 61.300 -0.021 0.000 1.107 238 I CB -0.007 38.005 38.000 0.020 0.000 1.014 238 I HN 0.120 nan 8.210 nan 0.000 0.400 239 A N 2.936 125.700 122.820 -0.095 0.000 2.522 239 A HA 0.379 4.699 4.320 0.000 0.000 0.256 239 A C -2.092 175.461 177.584 -0.051 0.000 1.086 239 A CA -0.715 51.277 52.037 -0.076 0.000 0.763 239 A CB -0.763 18.176 19.000 -0.103 0.000 1.024 239 A HN 0.375 nan 8.150 nan 0.000 0.502 240 P HA 0.432 nan 4.420 nan 0.000 0.226 240 P C -1.285 176.007 177.300 -0.013 0.000 1.832 240 P CA 0.229 63.323 63.100 -0.010 0.000 1.092 240 P CB 0.281 31.980 31.700 -0.001 0.000 1.873 241 D N 2.367 122.756 120.400 -0.018 0.000 2.219 241 D HA 0.049 4.689 4.640 0.000 0.000 0.191 241 D C -2.163 174.127 176.300 -0.018 0.000 1.272 241 D CA -1.004 52.987 54.000 -0.015 0.000 0.873 241 D CB 1.150 41.939 40.800 -0.019 0.000 1.730 241 D HN -0.011 nan 8.370 nan 0.000 0.519 242 P HA -0.064 nan 4.420 nan 0.000 0.230 242 P C 0.562 177.859 177.300 -0.004 0.000 1.158 242 P CA 0.695 63.797 63.100 0.003 0.000 0.769 242 P CB 0.483 32.194 31.700 0.018 0.000 0.807 243 Q N -0.596 119.199 119.800 -0.009 0.000 2.247 243 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 243 Q C 0.590 176.576 176.000 -0.022 0.000 0.872 243 Q CA 0.045 55.840 55.803 -0.012 0.000 0.951 243 Q CB 0.267 29.000 28.738 -0.008 0.000 1.099 243 Q HN 0.129 nan 8.270 nan 0.000 0.501 244 S N 0.965 116.646 115.700 -0.031 0.000 2.488 244 S HA 0.127 4.598 4.470 0.000 0.000 0.278 244 S C 1.065 175.636 174.600 -0.049 0.000 1.259 244 S CA -0.225 57.950 58.200 -0.042 0.000 1.061 244 S CB 0.802 63.970 63.200 -0.054 0.000 0.910 244 S HN 0.261 nan 8.310 nan 0.000 0.491 245 R N 3.167 123.640 120.500 -0.045 0.000 2.119 245 R HA -0.005 4.335 4.340 0.000 0.000 0.222 245 R C 2.096 178.362 176.300 -0.056 0.000 1.088 245 R CA 1.336 57.407 56.100 -0.048 0.000 0.984 245 R CB -0.139 30.136 30.300 -0.043 0.000 0.884 245 R HN 0.906 nan 8.270 nan 0.000 0.447 246 E N 0.036 120.201 120.200 -0.057 0.000 2.072 246 E HA -0.175 4.176 4.350 0.000 0.000 0.191 246 E C 1.733 178.279 176.600 -0.091 0.000 0.985 246 E CA 1.113 57.475 56.400 -0.063 0.000 0.801 246 E CB -0.058 29.608 29.700 -0.056 0.000 0.750 246 E HN 0.396 nan 8.360 nan 0.000 0.452 247 A N 1.812 124.566 122.820 -0.111 0.000 1.865 247 A HA -0.209 4.111 4.320 0.000 0.000 0.217 247 A C 2.217 179.684 177.584 -0.196 0.000 1.191 247 A CA 1.453 53.386 52.037 -0.174 0.000 0.623 247 A CB -0.558 18.343 19.000 -0.165 0.000 0.826 247 A HN 0.159 nan 8.150 nan 0.000 0.444 248 R N -0.842 119.583 120.500 -0.125 0.000 2.094 248 R HA -0.214 4.127 4.340 0.000 0.000 0.239 248 R C 2.411 178.683 176.300 -0.047 0.000 1.137 248 R CA 2.004 58.054 56.100 -0.083 0.000 0.943 248 R CB -0.689 29.584 30.300 -0.045 0.000 0.850 248 R HN 0.713 nan 8.270 nan 0.000 0.433 249 Q N 1.051 120.826 119.800 -0.041 0.000 2.124 249 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 249 Q C 1.938 177.960 176.000 0.037 0.000 0.977 249 Q CA 1.806 57.620 55.803 0.019 0.000 0.850 249 Q CB -0.271 28.464 28.738 -0.004 0.000 0.901 249 Q HN 0.385 nan 8.270 nan 0.000 0.429 250 Q N -0.627 119.129 119.800 -0.074 0.000 2.167 250 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 250 Q C 2.006 177.886 176.000 -0.199 0.000 0.970 250 Q CA 0.963 56.693 55.803 -0.121 0.000 0.855 250 Q CB 0.089 28.721 28.738 -0.177 0.000 0.911 250 Q HN 0.385 nan 8.270 nan 0.000 0.438 251 R N -0.628 119.669 120.500 -0.339 0.000 2.081 251 R HA -0.136 4.204 4.340 0.000 0.000 0.235 251 R C 2.100 178.331 176.300 -0.116 0.000 1.131 251 R CA 1.441 57.229 56.100 -0.520 0.000 0.960 251 R CB -0.377 29.495 30.300 -0.712 0.000 0.856 251 R HN 0.274 nan 8.270 nan 0.000 0.436 252 F N 1.374 121.299 119.950 -0.042 0.000 2.171 252 F HA -0.177 4.350 4.527 0.000 0.000 0.300 252 F C 2.289 178.143 175.800 0.091 0.000 1.090 252 F CA 1.302 59.374 58.000 0.119 0.000 1.293 252 F CB -0.086 38.969 39.000 0.092 0.000 1.013 252 F HN 0.001 nan 8.300 nan 0.000 0.486 253 A N -0.577 122.281 122.820 0.063 0.000 1.877 253 A HA -0.270 4.050 4.320 0.000 0.000 0.216 253 A C 1.954 179.491 177.584 -0.079 0.000 1.186 253 A CA 1.962 53.981 52.037 -0.030 0.000 0.620 253 A CB -1.375 17.633 19.000 0.014 0.000 0.822 253 A HN 0.645 nan 8.150 nan 0.000 0.443 254 H N -1.562 117.404 119.070 -0.174 0.000 2.319 254 H HA -0.156 4.400 4.556 0.000 0.000 0.299 254 H C 1.645 176.864 175.328 -0.180 0.000 1.092 254 H CA 2.362 58.283 56.048 -0.211 0.000 1.302 254 H CB -0.292 29.333 29.762 -0.227 0.000 1.373 254 H HN 0.397 nan 8.280 nan 0.000 0.497 255 F N 0.508 120.403 119.950 -0.091 0.000 2.113 255 F HA -0.144 4.383 4.527 0.000 0.000 0.297 255 F C 2.968 178.608 175.800 -0.268 0.000 1.103 255 F CA 1.730 59.619 58.000 -0.184 0.000 1.248 255 F CB -1.281 37.715 39.000 -0.007 0.000 0.999 255 F HN 0.406 nan 8.300 nan 0.000 0.475 256 T N -2.464 111.990 114.554 -0.167 0.000 2.833 256 T HA -0.172 4.179 4.350 0.000 0.000 0.269 256 T C 1.710 176.315 174.700 -0.158 0.000 1.054 256 T CA 1.539 63.507 62.100 -0.220 0.000 1.135 256 T CB -0.474 68.145 68.868 -0.414 0.000 0.869 256 T HN 0.330 nan 8.240 nan 0.000 0.466 257 E N 0.795 120.888 120.200 -0.178 0.000 2.107 257 E HA 0.102 4.452 4.350 0.000 0.000 0.191 257 E C 2.216 178.709 176.600 -0.179 0.000 0.982 257 E CA 0.612 56.914 56.400 -0.164 0.000 0.809 257 E CB -0.259 29.348 29.700 -0.155 0.000 0.756 257 E HN 0.452 nan 8.360 nan 0.000 0.459 258 L N 0.689 121.760 121.223 -0.252 0.000 2.012 258 L HA -0.242 4.098 4.340 0.000 0.000 0.210 258 L C 2.624 179.392 176.870 -0.170 0.000 1.073 258 L CA 1.159 55.853 54.840 -0.243 0.000 0.748 258 L CB -0.582 41.259 42.059 -0.364 0.000 0.891 258 L HN 0.177 nan 8.230 nan 0.000 0.431 259 A N 0.314 123.051 122.820 -0.138 0.000 1.917 259 A HA -0.234 4.087 4.320 0.000 0.000 0.219 259 A C 2.185 179.726 177.584 -0.073 0.000 1.182 259 A CA 1.844 53.844 52.037 -0.062 0.000 0.633 259 A CB -0.757 18.266 19.000 0.038 0.000 0.819 259 A HN 0.398 nan 8.150 nan 0.000 0.448 260 I N -0.566 119.945 120.570 -0.099 0.000 2.226 260 I HA -0.216 3.955 4.170 0.000 0.000 0.245 260 I C 2.313 178.384 176.117 -0.076 0.000 1.100 260 I CA 1.068 62.305 61.300 -0.105 0.000 1.374 260 I CB -0.284 37.655 38.000 -0.102 0.000 1.057 260 I HN 0.164 nan 8.210 nan 0.000 0.413 261 V N -0.209 119.667 119.914 -0.063 0.000 2.343 261 V HA -0.311 3.809 4.120 0.000 0.000 0.247 261 V C 2.588 178.669 176.094 -0.021 0.000 1.051 261 V CA 2.201 64.483 62.300 -0.031 0.000 1.036 261 V CB -0.609 31.206 31.823 -0.013 0.000 0.654 261 V HN 0.460 nan 8.190 nan 0.000 0.451 262 S N -0.337 115.346 115.700 -0.029 0.000 2.359 262 S HA -0.182 4.288 4.470 0.000 0.000 0.224 262 S C 1.986 176.572 174.600 -0.022 0.000 1.035 262 S CA 1.971 60.162 58.200 -0.015 0.000 1.018 262 S CB -0.217 62.977 63.200 -0.010 0.000 0.876 262 S HN 0.340 nan 8.310 nan 0.000 0.448 263 V N 1.733 121.621 119.914 -0.043 0.000 2.343 263 V HA -0.180 3.940 4.120 0.000 0.000 0.247 263 V C 2.636 178.702 176.094 -0.048 0.000 1.051 263 V CA 1.971 64.236 62.300 -0.059 0.000 1.036 263 V CB -0.830 30.918 31.823 -0.125 0.000 0.654 263 V HN 0.535 nan 8.190 nan 0.000 0.451 264 Q N -0.338 119.437 119.800 -0.043 0.000 2.061 264 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 264 Q C 2.386 178.381 176.000 -0.009 0.000 0.984 264 Q CA 2.086 57.873 55.803 -0.027 0.000 0.846 264 Q CB -0.191 28.534 28.738 -0.021 0.000 0.902 264 Q HN 0.730 nan 8.270 nan 0.000 0.421 265 E N 0.593 120.791 120.200 -0.002 0.000 2.077 265 E HA -0.191 4.159 4.350 0.000 0.000 0.193 265 E C 1.907 178.519 176.600 0.020 0.000 0.989 265 E CA 0.812 57.219 56.400 0.012 0.000 0.800 265 E CB -0.022 29.682 29.700 0.006 0.000 0.746 265 E HN 0.340 nan 8.360 nan 0.000 0.452 266 I N 0.321 120.889 120.570 -0.004 0.000 2.226 266 I HA -0.248 3.922 4.170 0.000 0.000 0.245 266 I C 2.360 178.470 176.117 -0.012 0.000 1.100 266 I CA 0.594 61.895 61.300 0.001 0.000 1.374 266 I CB -0.170 37.816 38.000 -0.023 0.000 1.057 266 I HN 0.060 nan 8.210 nan 0.000 0.413 267 V N 0.861 120.752 119.914 -0.038 0.000 2.295 267 V HA -0.315 3.805 4.120 0.000 0.000 0.246 267 V C 2.085 178.136 176.094 -0.073 0.000 1.049 267 V CA 2.145 64.404 62.300 -0.069 0.000 1.024 267 V CB -0.666 31.136 31.823 -0.036 0.000 0.648 267 V HN 0.382 nan 8.190 nan 0.000 0.447 268 D N -0.658 119.732 120.400 -0.016 0.000 2.149 268 D HA -0.192 4.449 4.640 0.000 0.000 0.198 268 D C 1.814 178.114 176.300 0.001 0.000 0.990 268 D CA 1.298 55.299 54.000 0.001 0.000 0.839 268 D CB -0.301 40.517 40.800 0.031 0.000 0.948 268 D HN 0.461 nan 8.370 nan 0.000 0.460 269 F N 1.283 121.158 119.950 -0.125 0.000 2.113 269 F HA -0.058 4.470 4.527 0.000 0.000 0.297 269 F C 2.195 177.857 175.800 -0.231 0.000 1.103 269 F CA 1.432 59.346 58.000 -0.142 0.000 1.248 269 F CB -0.448 38.471 39.000 -0.134 0.000 0.999 269 F HN -0.054 nan 8.300 nan 0.000 0.475 270 A N 0.323 122.900 122.820 -0.404 0.000 1.940 270 A HA -0.249 4.071 4.320 0.000 0.000 0.219 270 A C 2.208 179.328 177.584 -0.775 0.000 1.176 270 A CA 1.993 53.515 52.037 -0.859 0.000 0.631 270 A CB -0.791 17.473 19.000 -1.227 0.000 0.814 270 A HN 0.475 nan 8.150 nan 0.000 0.446 271 K N -0.538 119.611 120.400 -0.419 0.000 2.211 271 K HA -0.148 4.172 4.320 0.000 0.000 0.204 271 K C 1.938 178.489 176.600 -0.082 0.000 1.047 271 K CA 1.517 57.736 56.287 -0.114 0.000 0.935 271 K CB -0.103 32.378 32.500 -0.032 0.000 0.728 271 K HN 0.641 nan 8.250 nan 0.000 0.452 272 Q N 0.144 119.820 119.800 -0.207 0.000 2.392 272 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 272 Q C -0.113 175.781 176.000 -0.177 0.000 0.917 272 Q CA -0.080 55.625 55.803 -0.165 0.000 0.939 272 Q CB 0.325 28.960 28.738 -0.173 0.000 1.063 272 Q HN 0.264 nan 8.270 nan 0.000 0.516 273 L N 3.341 124.413 121.223 -0.252 0.000 2.462 273 L HA 0.113 4.453 4.340 0.000 0.000 0.272 273 L C -2.120 174.869 176.870 0.197 0.000 1.166 273 L CA -1.759 53.054 54.840 -0.044 0.000 0.880 273 L CB 0.013 42.044 42.059 -0.047 0.000 1.142 273 L HN -0.166 nan 8.230 nan 0.000 0.473 274 P HA 0.049 nan 4.420 nan 0.000 0.263 274 P C 0.784 178.212 177.300 0.214 0.000 1.195 274 P CA 0.698 63.905 63.100 0.178 0.000 0.762 274 P CB 0.869 32.645 31.700 0.126 0.000 0.799 275 G N 2.611 111.510 108.800 0.166 0.000 2.258 275 G HA2 -0.367 3.593 3.960 0.000 0.000 0.233 275 G HA3 -0.367 3.593 3.960 0.000 0.000 0.233 275 G C 0.826 175.858 174.900 0.221 0.000 1.006 275 G CA 0.151 45.323 45.100 0.120 0.000 0.620 275 G HN 0.487 nan 8.290 nan 0.000 0.511 276 F N 1.410 121.509 119.950 0.248 0.000 2.084 276 F HA 0.260 4.787 4.527 0.000 0.000 0.296 276 F C 2.489 178.366 175.800 0.127 0.000 1.111 276 F CA 2.180 60.339 58.000 0.264 0.000 1.224 276 F CB -0.219 38.892 39.000 0.186 0.000 0.991 276 F HN 0.153 nan 8.300 nan 0.000 0.471 277 L N -0.055 121.318 121.223 0.250 0.000 2.456 277 L HA -0.160 4.180 4.340 0.000 0.000 0.224 277 L C 1.718 178.597 176.870 0.014 0.000 1.148 277 L CA 0.562 55.470 54.840 0.114 0.000 0.825 277 L CB -0.521 41.626 42.059 0.146 0.000 0.937 277 L HN 0.214 nan 8.230 nan 0.000 0.450 278 Q N -0.417 119.392 119.800 0.015 0.000 2.451 278 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 278 Q C 0.293 176.265 176.000 -0.047 0.000 0.947 278 Q CA 0.421 56.219 55.803 -0.007 0.000 0.937 278 Q CB 0.025 28.768 28.738 0.008 0.000 1.025 278 Q HN 0.412 nan 8.270 nan 0.000 0.511 279 L N 0.777 121.937 121.223 -0.106 0.000 2.453 279 L HA 0.173 4.513 4.340 0.000 0.000 0.261 279 L C 0.612 177.407 176.870 -0.125 0.000 1.179 279 L CA -0.664 54.094 54.840 -0.136 0.000 0.813 279 L CB 0.614 42.529 42.059 -0.240 0.000 1.110 279 L HN 0.083 nan 8.230 nan 0.000 0.466 280 S N 1.485 117.131 115.700 -0.089 0.000 2.566 280 S HA 0.062 4.532 4.470 0.000 0.000 0.280 280 S C 1.184 175.730 174.600 -0.091 0.000 1.343 280 S CA -0.483 57.676 58.200 -0.068 0.000 1.036 280 S CB 0.745 63.918 63.200 -0.044 0.000 0.866 280 S HN 0.544 nan 8.310 nan 0.000 0.526 281 R N 1.464 121.929 120.500 -0.058 0.000 2.120 281 R HA -0.070 4.270 4.340 0.000 0.000 0.234 281 R C 2.097 178.374 176.300 -0.039 0.000 1.123 281 R CA 1.418 57.491 56.100 -0.046 0.000 0.975 281 R CB -0.782 29.509 30.300 -0.015 0.000 0.866 281 R HN 0.773 nan 8.270 nan 0.000 0.446 282 E N 0.704 120.885 120.200 -0.030 0.000 2.085 282 E HA -0.175 4.175 4.350 0.000 0.000 0.194 282 E C 1.464 178.051 176.600 -0.022 0.000 0.994 282 E CA 1.136 57.526 56.400 -0.016 0.000 0.801 282 E CB -0.135 29.558 29.700 -0.011 0.000 0.743 282 E HN 0.298 nan 8.360 nan 0.000 0.453 283 D N 0.757 121.127 120.400 -0.050 0.000 2.149 283 D HA -0.094 4.546 4.640 0.000 0.000 0.201 283 D C 2.076 178.316 176.300 -0.099 0.000 0.972 283 D CA 0.745 54.711 54.000 -0.057 0.000 0.835 283 D CB -0.159 40.599 40.800 -0.069 0.000 0.966 283 D HN 0.240 nan 8.370 nan 0.000 0.476 284 Q N 0.016 119.695 119.800 -0.203 0.000 2.084 284 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 284 Q C 2.352 178.408 176.000 0.092 0.000 0.978 284 Q CA 0.879 56.526 55.803 -0.260 0.000 0.844 284 Q CB -0.011 28.551 28.738 -0.292 0.000 0.898 284 Q HN 0.352 nan 8.270 nan 0.000 0.426 285 I N 0.440 121.040 120.570 0.050 0.000 2.315 285 I HA -0.232 3.938 4.170 0.000 0.000 0.248 285 I C 2.367 178.525 176.117 0.068 0.000 1.117 285 I CA 0.794 62.135 61.300 0.068 0.000 1.404 285 I CB -0.354 37.668 38.000 0.037 0.000 1.071 285 I HN 0.168 nan 8.210 nan 0.000 0.419 286 A N 1.001 123.852 122.820 0.051 0.000 1.898 286 A HA -0.115 4.205 4.320 0.000 0.000 0.216 286 A C 2.303 179.936 177.584 0.082 0.000 1.181 286 A CA 1.187 53.259 52.037 0.058 0.000 0.620 286 A CB -0.676 18.349 19.000 0.043 0.000 0.819 286 A HN 0.338 nan 8.150 nan 0.000 0.442 287 L N -0.820 120.465 121.223 0.103 0.000 1.994 287 L HA -0.176 4.164 4.340 0.000 0.000 0.208 287 L C 2.610 179.558 176.870 0.129 0.000 1.071 287 L CA 1.269 56.191 54.840 0.137 0.000 0.745 287 L CB -0.610 41.578 42.059 0.216 0.000 0.892 287 L HN 0.368 nan 8.230 nan 0.000 0.431 288 L N -0.485 120.833 121.223 0.158 0.000 2.056 288 L HA -0.204 4.136 4.340 0.000 0.000 0.207 288 L C 2.657 179.573 176.870 0.077 0.000 1.078 288 L CA 1.189 56.089 54.840 0.099 0.000 0.749 288 L CB -0.439 41.683 42.059 0.105 0.000 0.901 288 L HN 0.189 nan 8.230 nan 0.000 0.433 289 K N -0.376 120.073 120.400 0.081 0.000 2.074 289 K HA -0.203 4.117 4.320 0.000 0.000 0.209 289 K C 2.014 178.705 176.600 0.151 0.000 1.048 289 K CA 2.114 58.453 56.287 0.086 0.000 0.926 289 K CB -0.107 32.440 32.500 0.078 0.000 0.713 289 K HN 0.489 nan 8.250 nan 0.000 0.444 290 T N -2.883 111.747 114.554 0.128 0.000 3.037 290 T HA 0.007 4.357 4.350 0.000 0.000 0.252 290 T C 1.802 176.565 174.700 0.104 0.000 1.073 290 T CA 0.711 62.890 62.100 0.132 0.000 1.091 290 T CB 0.231 69.156 68.868 0.095 0.000 0.935 290 T HN 0.141 nan 8.240 nan 0.000 0.488 291 S N 1.270 117.019 115.700 0.082 0.000 2.503 291 S HA 0.430 4.900 4.470 0.000 0.000 0.217 291 S C 2.360 176.989 174.600 0.048 0.000 0.999 291 S CA 0.355 58.582 58.200 0.045 0.000 0.914 291 S CB -0.468 62.742 63.200 0.016 0.000 0.782 291 S HN 0.590 nan 8.310 nan 0.000 0.520 292 A N 2.488 125.363 122.820 0.092 0.000 1.884 292 A HA -0.101 4.219 4.320 0.000 0.000 0.219 292 A C 2.128 179.787 177.584 0.126 0.000 1.197 292 A CA 1.898 54.001 52.037 0.110 0.000 0.637 292 A CB -1.094 17.992 19.000 0.144 0.000 0.827 292 A HN 0.571 nan 8.150 nan 0.000 0.450 293 I N 0.174 120.838 120.570 0.157 0.000 2.335 293 I HA -0.223 3.947 4.170 0.000 0.000 0.251 293 I C 2.206 178.258 176.117 -0.108 0.000 1.129 293 I CA 1.955 63.219 61.300 -0.059 0.000 1.402 293 I CB -0.348 37.419 38.000 -0.390 0.000 1.069 293 I HN 0.491 nan 8.210 nan 0.000 0.424 294 E N -0.594 119.566 120.200 -0.067 0.000 2.072 294 E HA -0.155 4.195 4.350 0.000 0.000 0.191 294 E C 2.276 178.848 176.600 -0.047 0.000 0.985 294 E CA 1.503 57.851 56.400 -0.088 0.000 0.801 294 E CB -0.189 29.475 29.700 -0.060 0.000 0.750 294 E HN 0.367 nan 8.360 nan 0.000 0.452 295 V N 1.533 121.435 119.914 -0.021 0.000 2.427 295 V HA -0.249 3.871 4.120 0.000 0.000 0.248 295 V C 2.362 178.449 176.094 -0.011 0.000 1.051 295 V CA 1.529 63.819 62.300 -0.016 0.000 1.048 295 V CB -0.348 31.454 31.823 -0.034 0.000 0.666 295 V HN 0.306 nan 8.190 nan 0.000 0.456 296 M N -0.806 118.790 119.600 -0.007 0.000 2.149 296 M HA -0.182 4.298 4.480 0.000 0.000 0.261 296 M C 2.038 178.338 176.300 -0.001 0.000 1.064 296 M CA 1.881 57.184 55.300 0.005 0.000 1.102 296 M CB -0.116 32.500 32.600 0.027 0.000 1.369 296 M HN 0.280 nan 8.290 nan 0.000 0.408 297 L N -0.263 120.936 121.223 -0.041 0.000 2.056 297 L HA -0.208 4.132 4.340 0.000 0.000 0.207 297 L C 2.261 179.221 176.870 0.149 0.000 1.078 297 L CA 0.999 55.817 54.840 -0.037 0.000 0.749 297 L CB -0.504 41.415 42.059 -0.233 0.000 0.901 297 L HN 0.355 nan 8.230 nan 0.000 0.433 298 L N -0.742 120.583 121.223 0.170 0.000 2.017 298 L HA -0.201 4.139 4.340 0.000 0.000 0.208 298 L C 2.705 179.635 176.870 0.100 0.000 1.073 298 L CA 1.071 56.075 54.840 0.273 0.000 0.745 298 L CB -0.551 41.661 42.059 0.255 0.000 0.894 298 L HN 0.264 nan 8.230 nan 0.000 0.432 299 E N -0.355 119.844 120.200 -0.001 0.000 2.153 299 E HA -0.161 4.189 4.350 0.000 0.000 0.194 299 E C 2.176 178.744 176.600 -0.053 0.000 0.988 299 E CA 1.536 57.879 56.400 -0.095 0.000 0.811 299 E CB -0.326 29.340 29.700 -0.056 0.000 0.746 299 E HN 0.452 nan 8.360 nan 0.000 0.466 300 T N 0.929 115.504 114.554 0.034 0.000 2.777 300 T HA -0.122 4.228 4.350 0.000 0.000 0.266 300 T C 2.075 176.749 174.700 -0.043 0.000 1.040 300 T CA 1.657 63.784 62.100 0.046 0.000 1.141 300 T CB -0.192 68.716 68.868 0.067 0.000 0.868 300 T HN 0.310 nan 8.240 nan 0.000 0.444 301 S N 1.416 117.113 115.700 -0.005 0.000 2.423 301 S HA -0.045 4.425 4.470 0.000 0.000 0.231 301 S C 2.004 176.576 174.600 -0.047 0.000 1.014 301 S CA 0.679 58.854 58.200 -0.040 0.000 0.965 301 S CB -0.367 62.806 63.200 -0.046 0.000 0.785 301 S HN 0.349 nan 8.310 nan 0.000 0.495 302 R N 0.919 121.314 120.500 -0.174 0.000 2.237 302 R HA 0.164 4.504 4.340 0.000 0.000 0.219 302 R C 1.484 177.664 176.300 -0.200 0.000 1.080 302 R CA 0.852 56.739 56.100 -0.355 0.000 0.995 302 R CB 0.024 29.915 30.300 -0.682 0.000 0.875 302 R HN 0.413 nan 8.270 nan 0.000 0.462 303 R N -1.183 119.229 120.500 -0.147 0.000 2.613 303 R HA 0.067 4.408 4.340 0.000 0.000 0.361 303 R C -0.911 175.309 176.300 -0.133 0.000 1.072 303 R CA -0.304 55.698 56.100 -0.163 0.000 1.089 303 R CB 0.629 30.796 30.300 -0.222 0.000 1.343 303 R HN 0.094 nan 8.270 nan 0.000 0.571 304 Y N 1.726 121.913 120.300 -0.189 0.000 2.336 304 Y HA 0.217 4.767 4.550 0.000 0.000 0.335 304 Y C -0.535 175.306 175.900 -0.097 0.000 1.046 304 Y CA -0.785 57.218 58.100 -0.162 0.000 1.198 304 Y CB 0.690 39.049 38.460 -0.168 0.000 1.182 304 Y HN -0.023 nan 8.280 nan 0.000 0.502 305 N N 8.976 127.261 118.700 -0.691 0.000 2.457 305 N HA 0.184 4.924 4.740 0.000 0.000 0.250 305 N C -2.326 172.646 175.510 -0.897 0.000 0.982 305 N CA -1.689 51.011 53.050 -0.583 0.000 0.941 305 N CB 1.525 39.815 38.487 -0.328 0.000 1.120 305 N HN 0.524 nan 8.380 nan 0.000 0.505 306 P HA -0.049 nan 4.420 nan 0.000 0.219 306 P C 1.447 178.651 177.300 -0.160 0.000 1.150 306 P CA 0.851 63.766 63.100 -0.309 0.000 0.814 306 P CB 0.348 32.044 31.700 -0.007 0.000 0.787 307 G N 0.378 109.088 108.800 -0.150 0.000 2.433 307 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 307 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 307 G C 1.464 176.321 174.900 -0.072 0.000 1.186 307 G CA 1.358 46.407 45.100 -0.085 0.000 0.779 307 G HN 0.418 nan 8.290 nan 0.000 0.543 308 S N -0.348 115.291 115.700 -0.102 0.000 2.540 308 S HA 0.238 4.708 4.470 0.000 0.000 0.218 308 S C 0.515 175.099 174.600 -0.026 0.000 0.977 308 S CA 0.555 58.721 58.200 -0.058 0.000 0.918 308 S CB 0.209 63.372 63.200 -0.061 0.000 0.806 308 S HN 0.532 nan 8.310 nan 0.000 0.496 309 E N 1.561 121.714 120.200 -0.077 0.000 2.252 309 E HA -0.166 4.184 4.350 0.000 0.000 0.218 309 E C -0.295 176.454 176.600 0.248 0.000 1.253 309 E CA 0.606 57.051 56.400 0.075 0.000 0.705 309 E CB -2.026 27.785 29.700 0.185 0.000 1.172 309 E HN 0.801 nan 8.360 nan 0.000 0.369 310 S N -0.693 115.041 115.700 0.056 0.000 2.667 310 S HA 0.841 5.311 4.470 0.000 0.000 0.292 310 S C -0.225 174.409 174.600 0.057 0.000 1.126 310 S CA -1.043 57.272 58.200 0.191 0.000 0.881 310 S CB 2.279 65.512 63.200 0.055 0.000 1.132 310 S HN 0.215 nan 8.310 nan 0.000 0.492 311 I N 1.191 121.823 120.570 0.104 0.000 2.465 311 I HA 0.427 4.597 4.170 0.000 0.000 0.291 311 I C -0.691 175.240 176.117 -0.310 0.000 1.014 311 I CA -0.477 60.741 61.300 -0.136 0.000 1.093 311 I CB 2.441 40.349 38.000 -0.153 0.000 1.267 311 I HN 0.638 nan 8.210 nan 0.000 0.431 312 T N 5.828 120.128 114.554 -0.424 0.000 2.786 312 T HA 0.568 4.918 4.350 0.000 0.000 0.283 312 T C -0.642 173.832 174.700 -0.378 0.000 0.992 312 T CA -0.365 61.537 62.100 -0.331 0.000 0.954 312 T CB 0.501 69.250 68.868 -0.199 0.000 0.934 312 T HN 0.088 nan 8.240 nan 0.000 0.440 313 F N 2.223 122.296 119.950 0.205 0.000 2.450 313 F HA 0.508 5.035 4.527 0.000 0.000 0.332 313 F C 1.042 176.982 175.800 0.235 0.000 1.093 313 F CA -1.682 56.466 58.000 0.247 0.000 1.003 313 F CB 0.871 40.093 39.000 0.370 0.000 1.151 313 F HN 0.427 nan 8.300 nan 0.000 0.474 314 L N 2.273 123.726 121.223 0.384 0.000 3.858 314 L HA -0.452 3.888 4.340 0.000 0.000 0.425 314 L C 0.961 177.952 176.870 0.202 0.000 1.177 314 L CA 0.355 55.395 54.840 0.334 0.000 0.943 314 L CB -1.318 40.968 42.059 0.379 0.000 1.861 314 L HN 0.854 nan 8.230 nan 0.000 0.985 315 K N -1.731 118.716 120.400 0.080 0.000 4.018 315 K HA -0.231 4.090 4.320 0.000 0.000 0.416 315 K C 0.892 177.418 176.600 -0.123 0.000 0.464 315 K CA 2.261 58.542 56.287 -0.010 0.000 1.816 315 K CB -1.204 31.347 32.500 0.084 0.000 0.928 315 K HN 0.549 nan 8.250 nan 0.000 0.497 316 D N -1.080 119.135 120.400 -0.309 0.000 2.389 316 D HA 0.127 4.767 4.640 0.000 0.000 0.206 316 D C -0.136 175.851 176.300 -0.521 0.000 1.055 316 D CA 0.307 54.014 54.000 -0.489 0.000 0.856 316 D CB 0.153 40.546 40.800 -0.679 0.000 0.957 316 D HN 0.148 nan 8.370 nan 0.000 0.509 317 F N 1.364 121.315 119.950 0.002 0.000 2.307 317 F HA 0.360 4.887 4.527 0.000 0.000 0.369 317 F C 0.383 175.906 175.800 -0.462 0.000 1.076 317 F CA -0.911 57.006 58.000 -0.137 0.000 1.149 317 F CB 1.000 40.221 39.000 0.368 0.000 1.410 317 F HN -0.426 nan 8.300 nan 0.000 0.481 318 S N 2.663 117.980 115.700 -0.637 0.000 2.462 318 S HA 0.703 5.173 4.470 0.000 0.000 0.294 318 S C -1.197 172.860 174.600 -0.905 0.000 1.144 318 S CA -0.514 57.340 58.200 -0.576 0.000 1.088 318 S CB 0.718 63.728 63.200 -0.317 0.000 1.009 318 S HN 0.366 nan 8.310 nan 0.000 0.484 319 Y N 1.762 122.051 120.300 -0.018 0.000 2.470 319 Y HA 0.411 4.961 4.550 0.000 0.000 0.341 319 Y C 0.140 176.164 175.900 0.206 0.000 1.021 319 Y CA -1.433 56.626 58.100 -0.068 0.000 1.025 319 Y CB 1.292 39.525 38.460 -0.379 0.000 1.266 319 Y HN 0.701 nan 8.280 nan 0.000 0.448 320 N N 0.283 119.185 118.700 0.337 0.000 2.530 320 N HA 0.440 5.180 4.740 0.000 0.000 0.283 320 N C 0.553 176.327 175.510 0.440 0.000 1.238 320 N CA -0.939 52.350 53.050 0.398 0.000 0.971 320 N CB 0.850 39.445 38.487 0.180 0.000 1.195 320 N HN 0.543 nan 8.380 nan 0.000 0.583 321 R N -0.438 120.093 120.500 0.052 0.000 2.119 321 R HA -0.196 4.144 4.340 0.000 0.000 0.246 321 R C 1.597 178.021 176.300 0.207 0.000 1.146 321 R CA 1.872 57.949 56.100 -0.038 0.000 0.962 321 R CB -0.339 29.718 30.300 -0.405 0.000 0.863 321 R HN 0.774 nan 8.270 nan 0.000 0.442 322 E N 0.548 120.837 120.200 0.149 0.000 2.110 322 E HA -0.197 4.153 4.350 0.000 0.000 0.193 322 E C 1.194 177.947 176.600 0.254 0.000 0.988 322 E CA 1.214 57.719 56.400 0.174 0.000 0.804 322 E CB 0.096 29.872 29.700 0.126 0.000 0.745 322 E HN 0.273 nan 8.360 nan 0.000 0.458 323 D N -0.022 120.545 120.400 0.278 0.000 2.104 323 D HA -0.179 4.461 4.640 0.000 0.000 0.194 323 D C 1.726 178.268 176.300 0.404 0.000 0.994 323 D CA 1.078 55.278 54.000 0.333 0.000 0.830 323 D CB -0.430 40.502 40.800 0.220 0.000 0.959 323 D HN 0.245 nan 8.370 nan 0.000 0.452 324 F N 1.349 121.559 119.950 0.434 0.000 2.216 324 F HA -0.069 4.459 4.527 0.000 0.000 0.300 324 F C 2.501 178.509 175.800 0.347 0.000 1.085 324 F CA 0.857 59.074 58.000 0.361 0.000 1.326 324 F CB -0.534 38.569 39.000 0.171 0.000 1.027 324 F HN -0.080 nan 8.300 nan 0.000 0.497 325 A N -0.064 123.013 122.820 0.428 0.000 1.968 325 A HA -0.141 4.179 4.320 0.000 0.000 0.217 325 A C 2.077 179.817 177.584 0.260 0.000 1.169 325 A CA 1.069 53.284 52.037 0.298 0.000 0.638 325 A CB -0.545 18.581 19.000 0.210 0.000 0.812 325 A HN 0.309 nan 8.150 nan 0.000 0.446 326 K N -0.183 120.384 120.400 0.278 0.000 2.515 326 K HA 0.062 4.382 4.320 0.000 0.000 0.196 326 K C 1.455 178.168 176.600 0.190 0.000 1.038 326 K CA 0.677 57.087 56.287 0.204 0.000 0.967 326 K CB -0.131 32.492 32.500 0.205 0.000 0.780 326 K HN 0.445 nan 8.250 nan 0.000 0.483 327 A N 0.070 123.084 122.820 0.322 0.000 2.348 327 A HA 0.298 4.618 4.320 0.000 0.000 0.224 327 A C 1.262 179.014 177.584 0.281 0.000 1.227 327 A CA 0.519 52.761 52.037 0.341 0.000 0.885 327 A CB 0.166 19.559 19.000 0.655 0.000 0.933 327 A HN 0.321 nan 8.150 nan 0.000 0.506 328 G N -0.902 108.027 108.800 0.215 0.000 2.144 328 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 328 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 328 G C 0.029 175.021 174.900 0.153 0.000 0.988 328 G CA 0.072 45.244 45.100 0.120 0.000 0.659 328 G HN 0.380 nan 8.290 nan 0.000 0.522 329 L N 1.328 122.713 121.223 0.270 0.000 2.397 329 L HA 0.414 4.754 4.340 0.000 0.000 0.271 329 L C 1.339 178.350 176.870 0.234 0.000 1.148 329 L CA -0.641 54.373 54.840 0.289 0.000 0.825 329 L CB 0.903 43.230 42.059 0.447 0.000 1.117 329 L HN 0.540 nan 8.230 nan 0.000 0.456 330 Q N 1.724 121.642 119.800 0.198 0.000 2.260 330 Q HA 0.211 4.551 4.340 0.000 0.000 0.242 330 Q C 0.890 177.002 176.000 0.187 0.000 0.932 330 Q CA -0.692 55.205 55.803 0.156 0.000 0.891 330 Q CB 1.502 30.300 28.738 0.100 0.000 1.222 330 Q HN 0.554 nan 8.270 nan 0.000 0.453 331 V N -0.763 119.229 119.914 0.130 0.000 2.490 331 V HA -0.241 3.879 4.120 0.000 0.000 0.250 331 V C 1.727 177.886 176.094 0.108 0.000 1.061 331 V CA 1.797 64.161 62.300 0.107 0.000 1.064 331 V CB -1.027 30.838 31.823 0.070 0.000 0.670 331 V HN 0.931 nan 8.190 nan 0.000 0.461 332 E N -0.346 119.922 120.200 0.112 0.000 2.516 332 E HA -0.126 4.224 4.350 0.000 0.000 0.199 332 E C 1.738 178.440 176.600 0.170 0.000 1.069 332 E CA 0.925 57.389 56.400 0.105 0.000 0.876 332 E CB -0.447 29.298 29.700 0.076 0.000 0.843 332 E HN 0.657 nan 8.360 nan 0.000 0.530 333 F N 1.182 121.141 119.950 0.016 0.000 2.315 333 F HA 0.252 4.779 4.527 0.000 0.000 0.284 333 F C 2.013 177.817 175.800 0.007 0.000 1.049 333 F CA -0.089 57.912 58.000 0.002 0.000 1.323 333 F CB -0.184 38.822 39.000 0.011 0.000 1.113 333 F HN -0.169 nan 8.300 nan 0.000 0.544 334 I N 0.762 121.361 120.570 0.048 0.000 2.127 334 I HA -0.360 3.810 4.170 0.000 0.000 0.241 334 I C 2.076 178.214 176.117 0.036 0.000 1.075 334 I CA 1.465 62.749 61.300 -0.028 0.000 1.334 334 I CB -0.633 37.424 38.000 0.094 0.000 1.040 334 I HN 0.166 nan 8.210 nan 0.000 0.405 335 N N 0.634 119.359 118.700 0.041 0.000 2.043 335 N HA -0.133 4.607 4.740 0.000 0.000 0.193 335 N C -0.694 174.846 175.510 0.049 0.000 1.037 335 N CA 1.576 54.655 53.050 0.049 0.000 0.851 335 N CB -1.870 36.633 38.487 0.027 0.000 1.027 335 N HN 0.239 nan 8.380 nan 0.000 0.422 336 P HA -0.048 nan 4.420 nan 0.000 0.216 336 P C 1.513 178.792 177.300 -0.034 0.000 1.150 336 P CA 0.928 64.022 63.100 -0.010 0.000 0.837 336 P CB 0.006 31.689 31.700 -0.029 0.000 0.786 337 I N -2.828 117.667 120.570 -0.125 0.000 2.353 337 I HA -0.196 3.974 4.170 0.000 0.000 0.248 337 I C 2.016 178.034 176.117 -0.166 0.000 1.119 337 I CA 1.199 62.379 61.300 -0.199 0.000 1.417 337 I CB -0.553 37.177 38.000 -0.450 0.000 1.078 337 I HN -0.159 nan 8.210 nan 0.000 0.421 338 F N 1.420 121.258 119.950 -0.187 0.000 2.186 338 F HA -0.166 4.361 4.527 0.000 0.000 0.299 338 F C 2.505 178.164 175.800 -0.235 0.000 1.090 338 F CA 1.471 59.354 58.000 -0.195 0.000 1.307 338 F CB -0.315 38.627 39.000 -0.096 0.000 1.019 338 F HN 0.053 nan 8.300 nan 0.000 0.489 339 E N -0.738 119.482 120.200 0.033 0.000 2.072 339 E HA -0.239 4.111 4.350 0.000 0.000 0.191 339 E C 2.059 178.624 176.600 -0.058 0.000 0.985 339 E CA 1.270 57.659 56.400 -0.019 0.000 0.801 339 E CB -0.459 29.253 29.700 0.020 0.000 0.750 339 E HN 0.387 nan 8.360 nan 0.000 0.452 340 F N 1.841 121.691 119.950 -0.166 0.000 2.126 340 F HA -0.217 4.310 4.527 0.000 0.000 0.299 340 F C 2.317 177.984 175.800 -0.222 0.000 1.096 340 F CA 1.419 59.318 58.000 -0.169 0.000 1.255 340 F CB -0.158 38.745 39.000 -0.161 0.000 0.997 340 F HN -0.149 nan 8.300 nan 0.000 0.479 341 S N 0.401 115.898 115.700 -0.338 0.000 2.355 341 S HA -0.184 4.286 4.470 0.000 0.000 0.222 341 S C 2.116 176.318 174.600 -0.663 0.000 1.031 341 S CA 1.173 59.051 58.200 -0.537 0.000 0.993 341 S CB -0.453 62.353 63.200 -0.656 0.000 0.859 341 S HN 0.384 nan 8.310 nan 0.000 0.453 342 R N 1.266 121.292 120.500 -0.791 0.000 2.094 342 R HA -0.169 4.171 4.340 0.000 0.000 0.239 342 R C 2.440 178.586 176.300 -0.256 0.000 1.137 342 R CA 1.604 57.403 56.100 -0.502 0.000 0.943 342 R CB -0.638 29.490 30.300 -0.288 0.000 0.850 342 R HN 0.387 nan 8.270 nan 0.000 0.433 343 A N 1.008 123.666 122.820 -0.270 0.000 1.892 343 A HA -0.222 4.098 4.320 0.000 0.000 0.218 343 A C 2.232 179.651 177.584 -0.276 0.000 1.188 343 A CA 1.813 53.713 52.037 -0.229 0.000 0.631 343 A CB -0.486 18.385 19.000 -0.215 0.000 0.822 343 A HN 0.313 nan 8.150 nan 0.000 0.447 344 M N 0.022 119.353 119.600 -0.448 0.000 2.080 344 M HA -0.160 4.320 4.480 0.000 0.000 0.260 344 M C 2.087 178.298 176.300 -0.149 0.000 1.068 344 M CA 1.664 56.738 55.300 -0.377 0.000 1.109 344 M CB -1.759 30.540 32.600 -0.502 0.000 1.342 344 M HN 0.704 nan 8.290 nan 0.000 0.405 345 N N 0.603 119.243 118.700 -0.099 0.000 2.137 345 N HA -0.218 4.522 4.740 0.000 0.000 0.190 345 N C 1.521 177.042 175.510 0.019 0.000 1.017 345 N CA 1.459 54.529 53.050 0.034 0.000 0.859 345 N CB -0.009 38.571 38.487 0.155 0.000 1.002 345 N HN 0.488 nan 8.380 nan 0.000 0.428 346 E N 0.451 120.636 120.200 -0.026 0.000 2.110 346 E HA -0.104 4.246 4.350 0.000 0.000 0.193 346 E C 2.153 178.737 176.600 -0.026 0.000 0.988 346 E CA 0.535 56.924 56.400 -0.019 0.000 0.804 346 E CB -0.003 29.675 29.700 -0.037 0.000 0.745 346 E HN 0.413 nan 8.360 nan 0.000 0.458 347 L N 0.463 121.648 121.223 -0.064 0.000 2.187 347 L HA -0.190 4.150 4.340 0.000 0.000 0.213 347 L C 0.380 177.231 176.870 -0.030 0.000 1.100 347 L CA 0.639 55.431 54.840 -0.079 0.000 0.765 347 L CB -0.190 41.778 42.059 -0.152 0.000 0.904 347 L HN 0.225 nan 8.230 nan 0.000 0.437 348 Q N 0.623 120.431 119.800 0.013 0.000 2.453 348 Q HA -0.183 4.157 4.340 0.000 0.000 0.330 348 Q C -0.529 175.523 176.000 0.086 0.000 1.417 348 Q CA 0.857 56.700 55.803 0.068 0.000 0.902 348 Q CB -1.908 26.877 28.738 0.078 0.000 1.154 348 Q HN 0.444 nan 8.270 nan 0.000 0.395 349 L N 1.364 122.617 121.223 0.051 0.000 2.395 349 L HA 0.270 4.611 4.340 0.000 0.000 0.269 349 L C 1.187 178.175 176.870 0.198 0.000 1.133 349 L CA -0.513 54.332 54.840 0.009 0.000 0.812 349 L CB 0.589 42.382 42.059 -0.443 0.000 1.125 349 L HN 0.358 nan 8.230 nan 0.000 0.452 350 N N -0.155 118.662 118.700 0.195 0.000 2.530 350 N HA 0.122 4.862 4.740 0.000 0.000 0.283 350 N C 0.185 175.832 175.510 0.228 0.000 1.238 350 N CA -0.667 52.508 53.050 0.209 0.000 0.971 350 N CB 0.408 39.000 38.487 0.175 0.000 1.195 350 N HN 0.369 nan 8.380 nan 0.000 0.583 351 D N -0.349 120.142 120.400 0.151 0.000 2.123 351 D HA -0.119 4.521 4.640 0.000 0.000 0.196 351 D C 1.702 178.045 176.300 0.070 0.000 0.992 351 D CA 2.022 56.087 54.000 0.108 0.000 0.833 351 D CB -0.665 40.164 40.800 0.047 0.000 0.954 351 D HN 0.692 nan 8.370 nan 0.000 0.455 352 A N 0.828 123.647 122.820 -0.001 0.000 1.902 352 A HA -0.215 4.105 4.320 0.000 0.000 0.217 352 A C 2.089 179.557 177.584 -0.194 0.000 1.181 352 A CA 1.645 53.584 52.037 -0.164 0.000 0.623 352 A CB -0.520 18.223 19.000 -0.429 0.000 0.818 352 A HN 0.218 nan 8.150 nan 0.000 0.443 353 E N -1.426 118.689 120.200 -0.141 0.000 2.107 353 E HA -0.056 4.294 4.350 0.000 0.000 0.191 353 E C 1.627 178.158 176.600 -0.114 0.000 0.982 353 E CA 0.857 57.179 56.400 -0.130 0.000 0.809 353 E CB -0.236 29.422 29.700 -0.069 0.000 0.756 353 E HN 0.688 nan 8.360 nan 0.000 0.459 354 F N 1.060 120.978 119.950 -0.054 0.000 2.102 354 F HA -0.191 4.336 4.527 0.000 0.000 0.298 354 F C 2.430 178.181 175.800 -0.082 0.000 1.105 354 F CA 1.077 59.039 58.000 -0.063 0.000 1.239 354 F CB -0.258 38.697 39.000 -0.075 0.000 0.991 354 F HN 0.029 nan 8.300 nan 0.000 0.474 355 A N 0.097 122.983 122.820 0.110 0.000 1.908 355 A HA -0.166 4.154 4.320 0.000 0.000 0.218 355 A C 2.179 179.805 177.584 0.070 0.000 1.181 355 A CA 1.565 53.629 52.037 0.044 0.000 0.627 355 A CB -1.079 17.963 19.000 0.070 0.000 0.818 355 A HN 0.402 nan 8.150 nan 0.000 0.445 356 L N -1.371 119.883 121.223 0.052 0.000 2.056 356 L HA -0.127 4.213 4.340 0.000 0.000 0.207 356 L C 2.509 179.409 176.870 0.050 0.000 1.078 356 L CA 0.961 55.850 54.840 0.082 0.000 0.749 356 L CB -0.434 41.684 42.059 0.098 0.000 0.901 356 L HN 0.425 nan 8.230 nan 0.000 0.433 357 L N -0.054 121.179 121.223 0.017 0.000 2.093 357 L HA -0.171 4.169 4.340 0.000 0.000 0.208 357 L C 2.274 179.152 176.870 0.012 0.000 1.085 357 L CA 1.630 56.470 54.840 0.000 0.000 0.755 357 L CB -0.285 41.736 42.059 -0.063 0.000 0.904 357 L HN 0.103 nan 8.230 nan 0.000 0.435 358 I N -0.771 119.809 120.570 0.017 0.000 2.226 358 I HA -0.301 3.869 4.170 0.000 0.000 0.245 358 I C 2.518 178.624 176.117 -0.019 0.000 1.100 358 I CA 1.155 62.451 61.300 -0.006 0.000 1.374 358 I CB -0.538 37.413 38.000 -0.081 0.000 1.057 358 I HN 0.341 nan 8.210 nan 0.000 0.413 359 A N 0.926 123.720 122.820 -0.044 0.000 1.898 359 A HA -0.147 4.173 4.320 0.000 0.000 0.216 359 A C 2.267 179.775 177.584 -0.126 0.000 1.181 359 A CA 1.338 53.230 52.037 -0.241 0.000 0.620 359 A CB -0.742 17.839 19.000 -0.699 0.000 0.819 359 A HN 0.359 nan 8.150 nan 0.000 0.442 360 I N -0.502 120.072 120.570 0.007 0.000 2.226 360 I HA -0.237 3.933 4.170 0.000 0.000 0.245 360 I C 2.860 179.031 176.117 0.090 0.000 1.100 360 I CA 1.539 62.916 61.300 0.129 0.000 1.374 360 I CB -0.225 37.848 38.000 0.122 0.000 1.057 360 I HN 0.432 nan 8.210 nan 0.000 0.413 361 S N 1.083 116.799 115.700 0.027 0.000 2.356 361 S HA -0.170 4.301 4.470 0.000 0.000 0.223 361 S C 2.094 176.691 174.600 -0.005 0.000 1.032 361 S CA 1.354 59.562 58.200 0.014 0.000 1.005 361 S CB -0.350 62.849 63.200 -0.001 0.000 0.867 361 S HN 0.338 nan 8.310 nan 0.000 0.449 362 I N 0.153 120.670 120.570 -0.088 0.000 2.226 362 I HA -0.107 4.063 4.170 0.000 0.000 0.245 362 I C 0.446 176.471 176.117 -0.153 0.000 1.100 362 I CA 0.958 62.145 61.300 -0.189 0.000 1.374 362 I CB -0.265 37.494 38.000 -0.401 0.000 1.057 362 I HN 0.243 nan 8.210 nan 0.000 0.413 363 F N 1.485 121.494 119.950 0.099 0.000 2.733 363 F HA 0.138 4.665 4.527 0.000 0.000 0.344 363 F C 0.661 176.524 175.800 0.106 0.000 1.179 363 F CA -0.203 57.876 58.000 0.130 0.000 1.316 363 F CB -0.769 38.331 39.000 0.168 0.000 1.577 363 F HN -0.177 nan 8.300 nan 0.000 0.591 364 S N 0.763 116.586 115.700 0.206 0.000 2.404 364 S HA 0.428 4.898 4.470 0.000 0.000 0.309 364 S C 1.306 175.985 174.600 0.132 0.000 1.076 364 S CA -0.393 57.895 58.200 0.146 0.000 1.095 364 S CB 1.333 64.587 63.200 0.091 0.000 0.972 364 S HN 0.532 nan 8.310 nan 0.000 0.484 365 A N 2.772 125.668 122.820 0.126 0.000 2.070 365 A HA -0.143 4.178 4.320 0.000 0.000 0.220 365 A C 1.873 179.499 177.584 0.071 0.000 1.159 365 A CA 1.481 53.577 52.037 0.098 0.000 0.656 365 A CB -0.315 18.734 19.000 0.083 0.000 0.800 365 A HN 0.828 nan 8.150 nan 0.000 0.453 366 D N -0.481 119.957 120.400 0.063 0.000 2.363 366 D HA -0.068 4.572 4.640 0.000 0.000 0.226 366 D C 0.189 176.517 176.300 0.046 0.000 1.020 366 D CA -0.089 53.939 54.000 0.047 0.000 0.892 366 D CB -0.294 40.529 40.800 0.038 0.000 0.900 366 D HN 0.103 nan 8.370 nan 0.000 0.531 367 R N 1.501 122.035 120.500 0.057 0.000 2.679 367 R HA 0.207 4.547 4.340 0.000 0.000 0.268 367 R C -2.195 174.134 176.300 0.048 0.000 1.044 367 R CA -1.695 54.438 56.100 0.055 0.000 1.105 367 R CB -0.925 29.415 30.300 0.067 0.000 0.989 367 R HN 0.129 nan 8.270 nan 0.000 0.447 368 P HA 0.057 nan 4.420 nan 0.000 0.265 368 P C -0.162 177.162 177.300 0.039 0.000 1.193 368 P CA 0.208 63.331 63.100 0.039 0.000 0.765 368 P CB 0.422 32.147 31.700 0.041 0.000 0.823 369 N N -1.005 117.714 118.700 0.032 0.000 2.979 369 N HA -0.120 4.620 4.740 0.000 0.000 0.234 369 N C -0.568 174.958 175.510 0.026 0.000 0.938 369 N CA 0.506 53.572 53.050 0.028 0.000 0.961 369 N CB -1.912 36.593 38.487 0.029 0.000 1.089 369 N HN 0.170 nan 8.380 nan 0.000 0.576 370 V N 1.679 121.612 119.914 0.032 0.000 2.521 370 V HA -0.012 4.108 4.120 0.000 0.000 0.286 370 V C 1.687 177.794 176.094 0.022 0.000 1.034 370 V CA 0.684 63.003 62.300 0.031 0.000 1.045 370 V CB 1.657 33.508 31.823 0.047 0.000 0.974 370 V HN 0.225 nan 8.190 nan 0.000 0.480 371 Q N 3.178 122.986 119.800 0.013 0.000 2.036 371 Q HA -0.014 4.326 4.340 0.000 0.000 0.195 371 Q C 1.126 177.130 176.000 0.008 0.000 0.971 371 Q CA 1.146 56.953 55.803 0.008 0.000 0.826 371 Q CB 0.082 28.820 28.738 0.000 0.000 0.896 371 Q HN 0.803 nan 8.270 nan 0.000 0.449 372 D N 0.178 120.581 120.400 0.005 0.000 2.631 372 D HA 0.060 4.700 4.640 0.000 0.000 0.227 372 D C 0.159 176.469 176.300 0.016 0.000 1.146 372 D CA 0.051 54.054 54.000 0.004 0.000 1.009 372 D CB 0.250 41.047 40.800 -0.006 0.000 1.057 372 D HN 0.284 nan 8.370 nan 0.000 0.509 373 Q N 1.340 121.152 119.800 0.021 0.000 2.084 373 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 373 Q C 1.851 177.867 176.000 0.027 0.000 0.978 373 Q CA 0.591 56.413 55.803 0.032 0.000 0.844 373 Q CB 0.341 29.097 28.738 0.030 0.000 0.898 373 Q HN 0.454 nan 8.270 nan 0.000 0.426 374 L N 0.817 122.047 121.223 0.012 0.000 2.013 374 L HA -0.264 4.076 4.340 0.000 0.000 0.212 374 L C 2.474 179.341 176.870 -0.005 0.000 1.073 374 L CA 1.957 56.797 54.840 0.001 0.000 0.753 374 L CB -0.927 41.127 42.059 -0.007 0.000 0.890 374 L HN 0.362 nan 8.230 nan 0.000 0.432 375 Q N -0.473 119.322 119.800 -0.008 0.000 2.172 375 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 375 Q C 2.093 178.073 176.000 -0.033 0.000 0.964 375 Q CA 1.321 57.109 55.803 -0.025 0.000 0.855 375 Q CB -0.204 28.518 28.738 -0.027 0.000 0.918 375 Q HN 0.298 nan 8.270 nan 0.000 0.444 376 V N 0.782 120.705 119.914 0.015 0.000 2.358 376 V HA -0.229 3.892 4.120 0.000 0.000 0.246 376 V C 1.980 178.113 176.094 0.064 0.000 1.047 376 V CA 2.155 64.497 62.300 0.069 0.000 1.035 376 V CB -0.501 31.415 31.823 0.156 0.000 0.658 376 V HN 0.425 nan 8.190 nan 0.000 0.452 377 E N -0.193 120.043 120.200 0.061 0.000 2.072 377 E HA -0.190 4.160 4.350 0.000 0.000 0.191 377 E C 2.490 179.124 176.600 0.057 0.000 0.985 377 E CA 1.009 57.454 56.400 0.075 0.000 0.801 377 E CB -0.178 29.555 29.700 0.054 0.000 0.750 377 E HN 0.509 nan 8.360 nan 0.000 0.452 378 R N 0.488 120.989 120.500 0.001 0.000 2.091 378 R HA -0.123 4.217 4.340 0.000 0.000 0.238 378 R C 2.484 178.766 176.300 -0.030 0.000 1.136 378 R CA 1.043 57.133 56.100 -0.017 0.000 0.959 378 R CB -0.380 29.892 30.300 -0.047 0.000 0.856 378 R HN 0.205 nan 8.270 nan 0.000 0.437 379 L N 0.480 121.615 121.223 -0.147 0.000 2.046 379 L HA -0.214 4.127 4.340 0.000 0.000 0.208 379 L C 2.848 179.635 176.870 -0.138 0.000 1.077 379 L CA 1.393 56.030 54.840 -0.337 0.000 0.747 379 L CB -0.577 40.958 42.059 -0.873 0.000 0.896 379 L HN 0.313 nan 8.230 nan 0.000 0.432 380 Q N -0.439 119.386 119.800 0.042 0.000 2.084 380 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 380 Q C 2.320 178.484 176.000 0.274 0.000 0.978 380 Q CA 1.598 57.596 55.803 0.324 0.000 0.844 380 Q CB -0.202 28.718 28.738 0.303 0.000 0.898 380 Q HN 0.552 nan 8.270 nan 0.000 0.426 381 H N -0.373 118.750 119.070 0.090 0.000 2.457 381 H HA -0.095 4.461 4.556 0.000 0.000 0.297 381 H C 1.389 176.735 175.328 0.029 0.000 1.092 381 H CA 1.751 57.839 56.048 0.068 0.000 1.309 381 H CB 0.266 30.046 29.762 0.030 0.000 1.382 381 H HN 0.278 nan 8.280 nan 0.000 0.535 382 T N 0.359 114.855 114.554 -0.096 0.000 2.708 382 T HA -0.152 4.198 4.350 0.000 0.000 0.266 382 T C 1.656 176.174 174.700 -0.303 0.000 1.037 382 T CA 1.626 63.556 62.100 -0.283 0.000 1.146 382 T CB -0.509 68.091 68.868 -0.447 0.000 0.865 382 T HN 0.432 nan 8.240 nan 0.000 0.435 383 Y N 0.822 121.141 120.300 0.032 0.000 2.263 383 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 383 Y C 2.547 178.494 175.900 0.079 0.000 1.130 383 Y CA 0.043 58.190 58.100 0.079 0.000 1.179 383 Y CB -0.993 37.557 38.460 0.150 0.000 0.998 383 Y HN -0.009 nan 8.280 nan 0.000 0.532 384 V N 0.250 120.280 119.914 0.193 0.000 2.261 384 V HA -0.310 3.810 4.120 0.000 0.000 0.246 384 V C 2.353 178.531 176.094 0.140 0.000 1.047 384 V CA 2.284 64.702 62.300 0.197 0.000 1.015 384 V CB -0.558 31.363 31.823 0.163 0.000 0.642 384 V HN 0.420 nan 8.190 nan 0.000 0.446 385 E N 0.044 120.189 120.200 -0.092 0.000 2.058 385 E HA -0.257 4.093 4.350 0.000 0.000 0.194 385 E C 2.237 178.826 176.600 -0.019 0.000 0.997 385 E CA 1.500 57.832 56.400 -0.114 0.000 0.801 385 E CB -0.244 29.280 29.700 -0.293 0.000 0.746 385 E HN 0.559 nan 8.360 nan 0.000 0.450 386 A N 1.016 123.834 122.820 -0.002 0.000 1.902 386 A HA -0.184 4.136 4.320 0.000 0.000 0.217 386 A C 2.157 179.829 177.584 0.145 0.000 1.181 386 A CA 1.427 53.498 52.037 0.057 0.000 0.623 386 A CB -0.697 18.333 19.000 0.050 0.000 0.818 386 A HN 0.393 nan 8.150 nan 0.000 0.443 387 L N -0.909 120.433 121.223 0.199 0.000 2.083 387 L HA -0.171 4.169 4.340 0.000 0.000 0.209 387 L C 2.312 179.354 176.870 0.286 0.000 1.083 387 L CA 2.629 57.635 54.840 0.277 0.000 0.752 387 L CB -0.738 41.519 42.059 0.329 0.000 0.899 387 L HN 0.639 nan 8.230 nan 0.000 0.433 388 H N -1.028 118.001 119.070 -0.068 0.000 2.321 388 H HA -0.149 4.407 4.556 0.000 0.000 0.300 388 H C 2.093 177.256 175.328 -0.275 0.000 1.087 388 H CA 1.012 56.686 56.048 -0.624 0.000 1.319 388 H CB 0.238 29.375 29.762 -1.042 0.000 1.379 388 H HN 0.512 nan 8.280 nan 0.000 0.501 389 A N 0.284 123.039 122.820 -0.109 0.000 1.933 389 A HA -0.243 4.077 4.320 0.000 0.000 0.218 389 A C 2.222 179.795 177.584 -0.018 0.000 1.175 389 A CA 1.564 53.529 52.037 -0.121 0.000 0.628 389 A CB -1.205 17.754 19.000 -0.070 0.000 0.814 389 A HN 0.682 nan 8.150 nan 0.000 0.444 390 Y N 0.820 121.114 120.300 -0.009 0.000 2.145 390 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 390 Y C 2.531 178.475 175.900 0.073 0.000 1.145 390 Y CA 2.411 60.533 58.100 0.038 0.000 1.148 390 Y CB -0.123 38.386 38.460 0.080 0.000 0.981 390 Y HN 0.221 nan 8.280 nan 0.000 0.507 391 V N -1.732 118.338 119.914 0.260 0.000 2.719 391 V HA -0.113 4.007 4.120 0.000 0.000 0.252 391 V C 2.193 178.359 176.094 0.120 0.000 1.065 391 V CA 1.766 64.233 62.300 0.279 0.000 1.086 391 V CB -1.096 30.913 31.823 0.310 0.000 0.700 391 V HN 0.506 nan 8.190 nan 0.000 0.467 392 S N 0.537 116.232 115.700 -0.007 0.000 2.406 392 S HA -0.027 4.443 4.470 0.000 0.000 0.228 392 S C 1.939 176.467 174.600 -0.119 0.000 1.020 392 S CA 1.639 59.789 58.200 -0.082 0.000 0.965 392 S CB -0.701 62.379 63.200 -0.200 0.000 0.798 392 S HN 0.611 nan 8.310 nan 0.000 0.488 393 I N 1.768 122.244 120.570 -0.158 0.000 2.406 393 I HA -0.023 4.148 4.170 0.000 0.000 0.249 393 I C 2.073 178.037 176.117 -0.254 0.000 1.122 393 I CA 0.863 62.039 61.300 -0.206 0.000 1.431 393 I CB -0.231 37.630 38.000 -0.232 0.000 1.087 393 I HN 0.370 nan 8.210 nan 0.000 0.424 394 N N -0.751 117.764 118.700 -0.309 0.000 2.325 394 N HA 0.045 4.786 4.740 0.000 0.000 0.182 394 N C 0.164 175.388 175.510 -0.477 0.000 1.088 394 N CA 0.522 53.331 53.050 -0.402 0.000 0.879 394 N CB 0.471 38.618 38.487 -0.566 0.000 0.983 394 N HN 0.398 nan 8.380 nan 0.000 0.471 395 H N 0.312 119.315 119.070 -0.112 0.000 2.535 395 H HA 0.192 4.748 4.556 0.000 0.000 0.232 395 H C -1.665 173.596 175.328 -0.111 0.000 1.405 395 H CA -1.124 54.884 56.048 -0.066 0.000 1.224 395 H CB 1.356 31.120 29.762 0.004 0.000 1.763 395 H HN 0.117 nan 8.280 nan 0.000 0.529 396 P HA -0.162 nan 4.420 nan 0.000 0.222 396 P C 0.833 177.967 177.300 -0.275 0.000 1.147 396 P CA 1.276 64.206 63.100 -0.284 0.000 0.790 396 P CB 0.350 31.764 31.700 -0.477 0.000 0.780 397 H N -1.454 117.640 119.070 0.040 0.000 2.549 397 H HA 0.250 4.806 4.556 0.000 0.000 0.279 397 H C -0.145 175.215 175.328 0.054 0.000 1.018 397 H CA 0.032 56.102 56.048 0.037 0.000 1.175 397 H CB 0.310 30.087 29.762 0.026 0.000 1.485 397 H HN 0.158 nan 8.280 nan 0.000 0.543 398 D N 0.702 121.189 120.400 0.145 0.000 2.468 398 D HA 0.182 4.822 4.640 0.000 0.000 0.272 398 D C -1.952 174.405 176.300 0.096 0.000 1.221 398 D CA -1.840 52.230 54.000 0.116 0.000 0.860 398 D CB 1.208 42.076 40.800 0.114 0.000 1.190 398 D HN -0.032 nan 8.370 nan 0.000 0.509 399 P HA 0.014 nan 4.420 nan 0.000 0.226 399 P C 1.436 178.814 177.300 0.129 0.000 1.153 399 P CA 0.409 63.575 63.100 0.109 0.000 0.777 399 P CB 0.334 32.090 31.700 0.093 0.000 0.794 400 L N -1.991 119.283 121.223 0.086 0.000 2.465 400 L HA -0.019 4.321 4.340 0.000 0.000 0.224 400 L C 2.316 179.208 176.870 0.037 0.000 1.145 400 L CA 0.503 55.380 54.840 0.062 0.000 0.834 400 L CB -0.681 41.398 42.059 0.033 0.000 0.944 400 L HN -0.017 nan 8.230 nan 0.000 0.451 401 M N -0.086 119.529 119.600 0.025 0.000 2.149 401 M HA -0.262 4.218 4.480 0.000 0.000 0.261 401 M C 1.980 178.290 176.300 0.016 0.000 1.064 401 M CA 1.884 57.154 55.300 -0.050 0.000 1.102 401 M CB -0.533 31.949 32.600 -0.197 0.000 1.369 401 M HN 0.189 nan 8.290 nan 0.000 0.408 402 F N 0.930 120.855 119.950 -0.041 0.000 2.051 402 F HA -0.066 4.461 4.527 0.000 0.000 0.296 402 F C -0.947 174.805 175.800 -0.081 0.000 1.122 402 F CA 1.584 59.557 58.000 -0.045 0.000 1.201 402 F CB -2.032 36.952 39.000 -0.027 0.000 0.978 402 F HN 0.166 nan 8.300 nan 0.000 0.472 403 P HA -0.152 nan 4.420 nan 0.000 0.216 403 P C 1.541 178.723 177.300 -0.196 0.000 1.153 403 P CA 1.929 64.891 63.100 -0.231 0.000 0.848 403 P CB -0.199 31.460 31.700 -0.068 0.000 0.787 404 R N -0.941 119.484 120.500 -0.125 0.000 2.096 404 R HA -0.136 4.204 4.340 0.000 0.000 0.240 404 R C 2.436 178.647 176.300 -0.148 0.000 1.139 404 R CA 1.896 57.928 56.100 -0.114 0.000 0.952 404 R CB -0.723 29.519 30.300 -0.096 0.000 0.854 404 R HN 0.230 nan 8.270 nan 0.000 0.436 405 M N 0.167 119.653 119.600 -0.189 0.000 2.077 405 M HA -0.174 4.306 4.480 0.000 0.000 0.261 405 M C 2.266 178.442 176.300 -0.207 0.000 1.070 405 M CA 1.621 56.803 55.300 -0.197 0.000 1.125 405 M CB -0.279 32.206 32.600 -0.190 0.000 1.339 405 M HN 0.164 nan 8.290 nan 0.000 0.409 406 L N -0.377 120.654 121.223 -0.320 0.000 2.127 406 L HA -0.217 4.123 4.340 0.000 0.000 0.211 406 L C 2.522 179.296 176.870 -0.160 0.000 1.089 406 L CA 0.765 55.438 54.840 -0.279 0.000 0.757 406 L CB -0.584 41.222 42.059 -0.422 0.000 0.899 406 L HN 0.417 nan 8.230 nan 0.000 0.434 407 M N -0.650 118.864 119.600 -0.142 0.000 2.476 407 M HA -0.097 4.383 4.480 0.000 0.000 0.262 407 M C 1.980 178.258 176.300 -0.037 0.000 1.079 407 M CA 1.133 56.385 55.300 -0.080 0.000 1.104 407 M CB -0.676 31.882 32.600 -0.071 0.000 1.409 407 M HN 0.098 nan 8.290 nan 0.000 0.467 408 K N 0.714 121.095 120.400 -0.031 0.000 2.209 408 K HA 0.003 4.323 4.320 0.000 0.000 0.204 408 K C 1.965 178.592 176.600 0.045 0.000 1.048 408 K CA 0.905 57.226 56.287 0.058 0.000 0.940 408 K CB -0.700 31.840 32.500 0.065 0.000 0.729 408 K HN 0.409 nan 8.250 nan 0.000 0.451 409 L N 0.344 121.561 121.223 -0.009 0.000 2.141 409 L HA -0.135 4.205 4.340 0.000 0.000 0.209 409 L C 2.237 179.092 176.870 -0.026 0.000 1.094 409 L CA 0.551 55.380 54.840 -0.018 0.000 0.763 409 L CB -0.503 41.542 42.059 -0.024 0.000 0.908 409 L HN -0.140 nan 8.230 nan 0.000 0.437 410 V N -1.093 118.806 119.914 -0.024 0.000 2.307 410 V HA -0.222 3.898 4.120 0.000 0.000 0.245 410 V C 2.529 178.604 176.094 -0.032 0.000 1.045 410 V CA 1.909 64.194 62.300 -0.025 0.000 1.024 410 V CB -0.435 31.374 31.823 -0.023 0.000 0.651 410 V HN 0.369 nan 8.190 nan 0.000 0.449 411 S N 0.392 116.081 115.700 -0.017 0.000 2.383 411 S HA -0.140 4.330 4.470 0.000 0.000 0.229 411 S C 1.931 176.442 174.600 -0.149 0.000 1.030 411 S CA 1.483 59.662 58.200 -0.035 0.000 1.002 411 S CB -0.443 62.804 63.200 0.079 0.000 0.829 411 S HN 0.467 nan 8.310 nan 0.000 0.467 412 L N 1.016 122.133 121.223 -0.176 0.000 2.127 412 L HA -0.128 4.212 4.340 0.000 0.000 0.211 412 L C 2.679 179.453 176.870 -0.160 0.000 1.089 412 L CA 0.873 55.561 54.840 -0.253 0.000 0.757 412 L CB -0.425 41.525 42.059 -0.180 0.000 0.899 412 L HN 0.186 nan 8.230 nan 0.000 0.434 413 R N -0.477 119.965 120.500 -0.096 0.000 2.073 413 R HA -0.087 4.253 4.340 0.000 0.000 0.234 413 R C 2.242 178.502 176.300 -0.065 0.000 1.134 413 R CA 1.708 57.770 56.100 -0.063 0.000 0.952 413 R CB -1.463 28.815 30.300 -0.037 0.000 0.850 413 R HN 0.299 nan 8.270 nan 0.000 0.433 414 T N 2.363 116.874 114.554 -0.071 0.000 2.746 414 T HA -0.045 4.305 4.350 0.000 0.000 0.267 414 T C 2.061 176.717 174.700 -0.072 0.000 1.039 414 T CA 1.053 63.117 62.100 -0.060 0.000 1.142 414 T CB -0.210 68.627 68.868 -0.051 0.000 0.866 414 T HN 0.114 nan 8.240 nan 0.000 0.444 415 L N 0.818 121.962 121.223 -0.132 0.000 2.131 415 L HA -0.080 4.260 4.340 0.000 0.000 0.210 415 L C 2.835 179.656 176.870 -0.081 0.000 1.092 415 L CA 0.909 55.657 54.840 -0.154 0.000 0.759 415 L CB -0.539 41.317 42.059 -0.338 0.000 0.903 415 L HN 0.271 nan 8.230 nan 0.000 0.435 416 S N -0.859 114.789 115.700 -0.086 0.000 2.383 416 S HA -0.200 4.270 4.470 0.000 0.000 0.227 416 S C 2.296 176.901 174.600 0.008 0.000 1.026 416 S CA 1.630 59.809 58.200 -0.036 0.000 0.981 416 S CB -0.132 63.042 63.200 -0.042 0.000 0.818 416 S HN 0.491 nan 8.310 nan 0.000 0.472 417 S N 0.228 115.919 115.700 -0.015 0.000 2.387 417 S HA -0.036 4.434 4.470 0.000 0.000 0.226 417 S C 1.854 176.445 174.600 -0.014 0.000 1.026 417 S CA 1.317 59.504 58.200 -0.021 0.000 0.972 417 S CB -0.556 62.627 63.200 -0.027 0.000 0.814 417 S HN 0.361 nan 8.310 nan 0.000 0.477 418 V N 2.555 122.480 119.914 0.019 0.000 2.332 418 V HA -0.196 3.924 4.120 0.000 0.000 0.248 418 V C 2.589 178.751 176.094 0.114 0.000 1.055 418 V CA 2.259 64.602 62.300 0.072 0.000 1.038 418 V CB -1.061 30.822 31.823 0.100 0.000 0.651 418 V HN 0.738 nan 8.190 nan 0.000 0.450 419 H N 0.866 119.963 119.070 0.044 0.000 2.352 419 H HA -0.168 4.388 4.556 0.000 0.000 0.299 419 H C 2.479 177.657 175.328 -0.249 0.000 1.097 419 H CA 2.101 58.116 56.048 -0.055 0.000 1.311 419 H CB 0.054 29.741 29.762 -0.126 0.000 1.377 419 H HN 0.581 nan 8.280 nan 0.000 0.504 420 S N 0.201 115.701 115.700 -0.334 0.000 2.399 420 S HA -0.127 4.343 4.470 0.000 0.000 0.231 420 S C 1.809 176.270 174.600 -0.233 0.000 1.022 420 S CA 1.255 59.248 58.200 -0.345 0.000 0.983 420 S CB -0.241 62.869 63.200 -0.149 0.000 0.803 420 S HN 0.586 nan 8.310 nan 0.000 0.480 421 E N 0.770 120.870 120.200 -0.165 0.000 2.208 421 E HA -0.134 4.216 4.350 0.000 0.000 0.193 421 E C 2.179 178.713 176.600 -0.110 0.000 0.988 421 E CA 1.060 57.403 56.400 -0.095 0.000 0.828 421 E CB -0.172 29.491 29.700 -0.061 0.000 0.763 421 E HN 0.625 nan 8.360 nan 0.000 0.478 422 Q N 1.010 120.639 119.800 -0.285 0.000 2.123 422 Q HA -0.100 4.241 4.340 0.000 0.000 0.199 422 Q C 2.045 177.830 176.000 -0.358 0.000 0.966 422 Q CA 1.128 56.673 55.803 -0.429 0.000 0.845 422 Q CB -0.141 27.939 28.738 -1.096 0.000 0.907 422 Q HN 0.088 nan 8.270 nan 0.000 0.439 423 V N 0.729 120.390 119.914 -0.421 0.000 2.252 423 V HA -0.253 3.867 4.120 0.000 0.000 0.249 423 V C 2.057 178.096 176.094 -0.092 0.000 1.056 423 V CA 2.162 64.307 62.300 -0.258 0.000 1.022 423 V CB -0.868 30.778 31.823 -0.295 0.000 0.641 423 V HN 0.485 nan 8.190 nan 0.000 0.445 424 F N 1.268 121.116 119.950 -0.170 0.000 2.065 424 F HA -0.252 4.275 4.527 0.000 0.000 0.298 424 F C 2.338 178.079 175.800 -0.098 0.000 1.112 424 F CA 1.813 59.748 58.000 -0.108 0.000 1.212 424 F CB -0.631 38.313 39.000 -0.094 0.000 0.975 424 F HN 0.083 nan 8.300 nan 0.000 0.476 425 A N 0.668 123.527 122.820 0.065 0.000 1.927 425 A HA -0.228 4.092 4.320 0.000 0.000 0.220 425 A C 2.302 179.800 177.584 -0.144 0.000 1.185 425 A CA 2.093 54.113 52.037 -0.028 0.000 0.639 425 A CB -1.328 17.667 19.000 -0.008 0.000 0.820 425 A HN 0.547 nan 8.150 nan 0.000 0.451 426 L N -1.128 120.003 121.223 -0.153 0.000 2.042 426 L HA -0.215 4.125 4.340 0.000 0.000 0.210 426 L C 2.844 179.592 176.870 -0.204 0.000 1.076 426 L CA 1.215 55.953 54.840 -0.169 0.000 0.749 426 L CB -0.557 41.445 42.059 -0.095 0.000 0.893 426 L HN 0.338 nan 8.230 nan 0.000 0.432 427 R N 0.332 120.681 120.500 -0.252 0.000 2.105 427 R HA -0.136 4.204 4.340 0.000 0.000 0.239 427 R C 2.171 178.297 176.300 -0.291 0.000 1.135 427 R CA 1.258 57.186 56.100 -0.286 0.000 0.967 427 R CB -0.872 29.177 30.300 -0.419 0.000 0.861 427 R HN 0.423 nan 8.270 nan 0.000 0.442 428 L N 0.885 121.908 121.223 -0.334 0.000 2.191 428 L HA -0.162 4.178 4.340 0.000 0.000 0.212 428 L C 1.888 178.663 176.870 -0.159 0.000 1.103 428 L CA 1.274 55.971 54.840 -0.238 0.000 0.769 428 L CB -0.328 41.619 42.059 -0.187 0.000 0.908 428 L HN 0.222 nan 8.230 nan 0.000 0.438 429 Q N -0.930 118.772 119.800 -0.164 0.000 2.360 429 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 429 Q C -0.081 175.828 176.000 -0.151 0.000 0.915 429 Q CA -0.019 55.697 55.803 -0.146 0.000 0.943 429 Q CB 0.181 28.820 28.738 -0.165 0.000 1.064 429 Q HN 0.202 nan 8.270 nan 0.000 0.511 430 D N 1.762 122.072 120.400 -0.151 0.000 2.751 430 D HA -0.153 4.488 4.640 0.000 0.000 0.233 430 D C -1.004 175.212 176.300 -0.140 0.000 1.149 430 D CA 0.779 54.703 54.000 -0.127 0.000 0.682 430 D CB -0.527 40.215 40.800 -0.095 0.000 1.068 430 D HN 0.171 nan 8.370 nan 0.000 0.429 431 K N 1.604 121.882 120.400 -0.204 0.000 2.257 431 K HA 0.215 4.535 4.320 0.000 0.000 0.270 431 K C 0.399 176.935 176.600 -0.106 0.000 1.098 431 K CA -0.538 55.569 56.287 -0.301 0.000 0.943 431 K CB 0.930 32.998 32.500 -0.719 0.000 1.316 431 K HN 0.161 nan 8.250 nan 0.000 0.447 432 K N 2.996 123.415 120.400 0.031 0.000 2.270 432 K HA 0.244 4.564 4.320 0.000 0.000 0.276 432 K C 0.284 177.030 176.600 0.244 0.000 1.023 432 K CA -0.397 55.951 56.287 0.103 0.000 0.955 432 K CB 0.903 33.436 32.500 0.055 0.000 0.975 432 K HN 0.307 nan 8.250 nan 0.000 0.471 433 L N 4.169 125.513 121.223 0.201 0.000 2.371 433 L HA 0.224 4.564 4.340 0.000 0.000 0.272 433 L C -1.942 174.981 176.870 0.088 0.000 1.124 433 L CA -2.177 52.776 54.840 0.188 0.000 0.816 433 L CB 0.391 42.562 42.059 0.187 0.000 1.129 433 L HN 0.331 nan 8.230 nan 0.000 0.448 434 P HA 0.021 nan 4.420 nan 0.000 0.267 434 P C -2.041 175.242 177.300 -0.029 0.000 1.201 434 P CA -0.870 62.225 63.100 -0.009 0.000 0.775 434 P CB 0.025 31.696 31.700 -0.049 0.000 0.854 435 P HA -0.213 nan 4.420 nan 0.000 0.216 435 P C 1.456 178.713 177.300 -0.071 0.000 1.157 435 P CA 1.076 64.153 63.100 -0.038 0.000 0.880 435 P CB -0.170 31.510 31.700 -0.033 0.000 0.791 436 L N -1.098 120.066 121.223 -0.099 0.000 1.994 436 L HA -0.137 4.203 4.340 0.000 0.000 0.208 436 L C 2.269 178.992 176.870 -0.245 0.000 1.071 436 L CA 1.821 56.571 54.840 -0.150 0.000 0.745 436 L CB -1.331 40.637 42.059 -0.153 0.000 0.892 436 L HN -0.126 nan 8.230 nan 0.000 0.431 437 L N -1.576 119.481 121.223 -0.276 0.000 2.093 437 L HA -0.159 4.181 4.340 0.000 0.000 0.208 437 L C 2.662 179.402 176.870 -0.217 0.000 1.085 437 L CA 1.295 55.866 54.840 -0.449 0.000 0.755 437 L CB -0.889 40.998 42.059 -0.286 0.000 0.904 437 L HN 0.295 nan 8.230 nan 0.000 0.435 438 S N -0.219 115.443 115.700 -0.064 0.000 2.370 438 S HA -0.263 4.207 4.470 0.000 0.000 0.226 438 S C 1.961 176.559 174.600 -0.004 0.000 1.033 438 S CA 1.812 60.022 58.200 0.017 0.000 1.011 438 S CB -0.104 63.108 63.200 0.019 0.000 0.852 438 S HN 0.476 nan 8.310 nan 0.000 0.457 439 E N 0.604 120.769 120.200 -0.059 0.000 2.051 439 E HA -0.167 4.183 4.350 0.000 0.000 0.192 439 E C 2.061 178.628 176.600 -0.054 0.000 0.991 439 E CA 1.686 58.057 56.400 -0.049 0.000 0.799 439 E CB -0.322 29.339 29.700 -0.065 0.000 0.748 439 E HN 0.810 nan 8.360 nan 0.000 0.449 440 I N -2.734 117.735 120.570 -0.168 0.000 2.761 440 I HA -0.035 4.135 4.170 0.000 0.000 0.261 440 I C 1.347 177.495 176.117 0.051 0.000 1.198 440 I CA 0.488 61.682 61.300 -0.177 0.000 1.482 440 I CB -0.169 37.578 38.000 -0.421 0.000 1.100 440 I HN 0.123 nan 8.210 nan 0.000 0.445 441 W N 0.999 122.336 121.300 0.061 0.000 3.471 441 W HA 0.229 4.889 4.660 0.000 0.000 0.230 441 W C 1.956 178.494 176.519 0.031 0.000 1.105 441 W CA -0.159 57.230 57.345 0.072 0.000 1.631 441 W CB -0.786 28.748 29.460 0.124 0.000 0.848 441 W HN 0.056 nan 8.180 nan 0.000 0.766 442 D N 0.801 121.348 120.400 0.245 0.000 2.144 442 D HA -0.048 4.592 4.640 0.000 0.000 0.200 442 D C 1.189 177.554 176.300 0.107 0.000 0.978 442 D CA 1.126 55.211 54.000 0.141 0.000 0.833 442 D CB 0.148 41.007 40.800 0.097 0.000 0.961 442 D HN -0.193 nan 8.370 nan 0.000 0.470 443 V N 0.000 119.973 119.914 0.099 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.345 62.300 0.075 0.000 1.235 443 V CB 0.000 31.853 31.823 0.050 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556