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 1pqc_1_A DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFSDQPKV TPWPXXXXXX XRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWD 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.870 176.870 0.000 0.000 1.165 220 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 220 L CB 0.000 42.065 42.059 0.009 0.000 0.961 221 T N -0.571 113.983 114.554 -0.001 0.000 2.849 221 T HA 0.480 4.829 4.350 -0.001 0.000 0.284 221 T C 1.356 176.057 174.700 0.003 0.000 1.004 221 T CA 0.177 62.275 62.100 -0.003 0.000 1.021 221 T CB 1.853 70.715 68.868 -0.010 0.000 1.013 221 T HN 0.668 nan 8.240 nan 0.000 0.527 222 A N 1.553 124.374 122.820 0.001 0.000 1.917 222 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 222 A C 2.643 180.229 177.584 0.005 0.000 1.182 222 A CA 2.200 54.239 52.037 0.005 0.000 0.633 222 A CB -1.590 17.411 19.000 0.002 0.000 0.819 222 A HN 1.300 nan 8.150 nan 0.000 0.448 223 A N -1.216 121.602 122.820 -0.004 0.000 1.969 223 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 223 A C 2.109 179.687 177.584 -0.010 0.000 1.169 223 A CA 1.600 53.630 52.037 -0.011 0.000 0.635 223 A CB -0.455 18.530 19.000 -0.025 0.000 0.810 223 A HN 0.675 nan 8.150 nan 0.000 0.445 224 Q N -0.553 119.244 119.800 -0.004 0.000 2.083 224 Q HA -0.148 4.191 4.340 -0.001 0.000 0.198 224 Q C 1.951 177.976 176.000 0.041 0.000 0.969 224 Q CA 1.450 57.259 55.803 0.010 0.000 0.838 224 Q CB -0.127 28.620 28.738 0.015 0.000 0.900 224 Q HN 0.762 nan 8.270 nan 0.000 0.436 225 E N 0.587 120.813 120.200 0.042 0.000 2.051 225 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 225 E C 2.005 178.637 176.600 0.054 0.000 0.991 225 E CA 0.867 57.302 56.400 0.058 0.000 0.799 225 E CB -0.147 29.580 29.700 0.045 0.000 0.748 225 E HN 0.163 nan 8.360 nan 0.000 0.449 226 L N 1.359 122.604 121.223 0.037 0.000 2.081 226 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 226 L C 2.319 179.219 176.870 0.048 0.000 1.080 226 L CA 1.803 56.665 54.840 0.036 0.000 0.754 226 L CB -0.398 41.674 42.059 0.022 0.000 0.893 226 L HN 0.200 nan 8.230 nan 0.000 0.433 227 M N -1.525 118.103 119.600 0.047 0.000 2.156 227 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 227 M C 2.187 178.559 176.300 0.120 0.000 1.067 227 M CA 1.979 57.324 55.300 0.075 0.000 1.131 227 M CB -0.285 32.329 32.600 0.024 0.000 1.368 227 M HN 0.266 nan 8.290 nan 0.000 0.416 228 I N 0.518 121.150 120.570 0.104 0.000 2.286 228 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 228 I C 2.506 178.679 176.117 0.093 0.000 1.104 228 I CA 1.297 62.658 61.300 0.102 0.000 1.397 228 I CB -0.497 37.555 38.000 0.086 0.000 1.072 228 I HN 0.449 nan 8.210 nan 0.000 0.417 229 Q N 0.177 120.028 119.800 0.085 0.000 2.197 229 Q HA -0.322 4.018 4.340 -0.001 0.000 0.207 229 Q C 2.123 178.170 176.000 0.077 0.000 0.984 229 Q CA 2.041 57.890 55.803 0.077 0.000 0.869 229 Q CB -0.129 28.647 28.738 0.064 0.000 0.906 229 Q HN 0.456 nan 8.270 nan 0.000 0.426 230 Q N 0.665 120.513 119.800 0.080 0.000 2.046 230 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 230 Q C 1.803 177.858 176.000 0.091 0.000 0.975 230 Q CA 1.351 57.198 55.803 0.073 0.000 0.836 230 Q CB -0.248 28.531 28.738 0.067 0.000 0.896 230 Q HN 0.385 nan 8.270 nan 0.000 0.428 231 L N -0.219 121.079 121.223 0.124 0.000 2.017 231 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 231 L C 2.404 179.418 176.870 0.240 0.000 1.073 231 L CA 1.109 56.066 54.840 0.195 0.000 0.745 231 L CB -0.604 41.586 42.059 0.218 0.000 0.894 231 L HN 0.173 nan 8.230 nan 0.000 0.432 232 V N 0.100 120.103 119.914 0.148 0.000 2.343 232 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 232 V C 2.726 178.884 176.094 0.106 0.000 1.051 232 V CA 1.800 64.167 62.300 0.111 0.000 1.036 232 V CB -0.858 31.011 31.823 0.077 0.000 0.654 232 V HN 0.481 nan 8.190 nan 0.000 0.451 233 A N -0.207 122.672 122.820 0.098 0.000 1.969 233 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 233 A C 2.373 180.015 177.584 0.096 0.000 1.169 233 A CA 1.810 53.895 52.037 0.079 0.000 0.635 233 A CB -0.566 18.471 19.000 0.062 0.000 0.810 233 A HN 0.546 nan 8.150 nan 0.000 0.445 234 A N -0.800 122.102 122.820 0.136 0.000 1.897 234 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 234 A C 2.158 179.905 177.584 0.273 0.000 1.181 234 A CA 1.624 53.764 52.037 0.173 0.000 0.620 234 A CB -0.536 18.525 19.000 0.102 0.000 0.821 234 A HN 0.619 nan 8.150 nan 0.000 0.443 235 Q N -0.805 119.172 119.800 0.296 0.000 2.061 235 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 235 Q C 1.965 177.986 176.000 0.036 0.000 0.984 235 Q CA 1.819 57.659 55.803 0.062 0.000 0.846 235 Q CB -0.268 28.438 28.738 -0.053 0.000 0.902 235 Q HN 0.538 nan 8.270 nan 0.000 0.421 236 L N 0.571 121.826 121.223 0.053 0.000 2.046 236 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 236 L C 2.144 179.041 176.870 0.044 0.000 1.077 236 L CA 1.853 56.716 54.840 0.038 0.000 0.747 236 L CB -0.180 41.903 42.059 0.039 0.000 0.896 236 L HN 0.272 nan 8.230 nan 0.000 0.432 237 Q N -2.193 117.640 119.800 0.055 0.000 2.172 237 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 237 Q C 2.393 178.415 176.000 0.037 0.000 0.964 237 Q CA 1.506 57.335 55.803 0.043 0.000 0.855 237 Q CB -0.200 28.563 28.738 0.041 0.000 0.918 237 Q HN 0.569 nan 8.270 nan 0.000 0.444 238 C N 0.597 119.931 119.300 0.056 0.000 2.440 238 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 238 C C 2.446 177.448 174.990 0.019 0.000 1.295 238 C CA 0.570 59.610 59.018 0.037 0.000 1.738 238 C CB -0.993 26.790 27.740 0.072 0.000 1.987 238 C HN 0.599 nan 8.230 nan 0.000 0.492 239 N N 0.780 119.510 118.700 0.050 0.000 2.142 239 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 239 N C 1.873 177.443 175.510 0.100 0.000 1.023 239 N CA 1.219 54.335 53.050 0.111 0.000 0.852 239 N CB -0.250 38.288 38.487 0.086 0.000 0.998 239 N HN 0.536 nan 8.380 nan 0.000 0.424 240 K N 1.088 121.521 120.400 0.055 0.000 2.063 240 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 240 K C 2.306 178.913 176.600 0.012 0.000 1.048 240 K CA 1.043 57.354 56.287 0.041 0.000 0.928 240 K CB -0.037 32.479 32.500 0.028 0.000 0.713 240 K HN 0.063 nan 8.250 nan 0.000 0.442 241 R N -0.296 120.194 120.500 -0.016 0.000 2.066 241 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 241 R C 2.151 178.376 176.300 -0.125 0.000 1.131 241 R CA 1.883 57.950 56.100 -0.056 0.000 0.955 241 R CB -0.091 30.177 30.300 -0.055 0.000 0.851 241 R HN 0.138 nan 8.270 nan 0.000 0.432 242 S N -0.951 114.628 115.700 -0.201 0.000 2.470 242 S HA 0.066 4.536 4.470 -0.001 0.000 0.225 242 S C 0.391 174.594 174.600 -0.662 0.000 1.006 242 S CA 0.618 58.528 58.200 -0.483 0.000 0.934 242 S CB 0.325 63.132 63.200 -0.656 0.000 0.778 242 S HN 0.261 nan 8.310 nan 0.000 0.517 243 F N 0.010 119.933 119.950 -0.045 0.000 2.671 243 F HA 0.346 4.872 4.527 -0.001 0.000 0.384 243 F C 1.292 177.076 175.800 -0.028 0.000 1.351 243 F CA -0.308 57.664 58.000 -0.047 0.000 1.151 243 F CB 0.657 39.654 39.000 -0.006 0.000 1.147 243 F HN -0.036 nan 8.300 nan 0.000 0.513 244 S N -0.840 114.921 115.700 0.101 0.000 2.384 244 S HA 0.017 4.486 4.470 -0.001 0.000 0.217 244 S C 0.685 175.321 174.600 0.061 0.000 1.041 244 S CA 0.349 58.593 58.200 0.073 0.000 0.948 244 S CB 0.145 63.367 63.200 0.038 0.000 0.872 244 S HN 0.241 nan 8.310 nan 0.000 0.512 245 D N 1.846 122.263 120.400 0.028 0.000 2.358 245 D HA 0.127 4.766 4.640 -0.001 0.000 0.244 245 D C -0.052 176.257 176.300 0.015 0.000 1.163 245 D CA 0.019 54.032 54.000 0.021 0.000 0.945 245 D CB 0.390 41.187 40.800 -0.004 0.000 1.152 245 D HN 0.192 nan 8.370 nan 0.000 0.451 246 Q N 1.424 121.243 119.800 0.032 0.000 2.337 246 Q HA 0.162 4.502 4.340 -0.001 0.000 0.270 246 Q C -1.919 174.042 176.000 -0.065 0.000 1.002 246 Q CA -1.039 54.780 55.803 0.028 0.000 0.888 246 Q CB 0.218 29.037 28.738 0.135 0.000 1.222 246 Q HN 0.231 nan 8.270 nan 0.000 0.400 247 P HA 0.112 nan 4.420 nan 0.000 0.274 247 P C -0.784 176.459 177.300 -0.094 0.000 1.231 247 P CA -0.190 62.780 63.100 -0.218 0.000 0.790 247 P CB 0.765 32.223 31.700 -0.404 0.000 0.951 248 K N 1.569 121.921 120.400 -0.079 0.000 2.262 248 K HA 0.389 4.708 4.320 -0.001 0.000 0.288 248 K C -0.559 176.034 176.600 -0.012 0.000 1.090 248 K CA -0.398 55.876 56.287 -0.021 0.000 0.918 248 K CB 0.321 32.801 32.500 -0.033 0.000 1.139 248 K HN 0.260 nan 8.250 nan 0.000 0.462 249 V N 0.633 120.590 119.914 0.071 0.000 2.851 249 V HA 0.132 4.251 4.120 -0.001 0.000 0.307 249 V C 0.062 176.300 176.094 0.239 0.000 1.129 249 V CA -1.312 61.062 62.300 0.122 0.000 0.932 249 V CB 1.777 33.676 31.823 0.126 0.000 1.024 249 V HN 0.622 nan 8.190 nan 0.000 0.426 250 T N 5.798 120.491 114.554 0.232 0.000 2.765 250 T HA 0.075 4.424 4.350 -0.001 0.000 0.275 250 T C -2.310 172.600 174.700 0.349 0.000 1.007 250 T CA 0.333 62.578 62.100 0.240 0.000 1.175 250 T CB -0.017 68.979 68.868 0.213 0.000 0.993 250 T HN 0.551 nan 8.240 nan 0.000 0.510 251 P HA -0.050 nan 4.420 nan 0.000 0.261 251 P C -0.050 177.324 177.300 0.122 0.000 1.183 251 P CA -0.307 62.908 63.100 0.193 0.000 0.761 251 P CB 0.334 32.102 31.700 0.114 0.000 0.785 252 W N 6.642 127.844 121.300 -0.163 0.000 2.565 252 W HA 0.075 4.734 4.660 -0.001 0.000 0.325 252 W C -1.888 174.569 176.519 -0.104 0.000 1.408 252 W CA -1.304 55.881 57.345 -0.268 0.000 1.350 252 W CB -0.558 28.657 29.460 -0.407 0.000 1.426 252 W HN 0.464 nan 8.180 nan 0.000 0.538 262 D N 1.508 121.882 120.400 -0.043 0.000 2.126 262 D HA -0.066 4.573 4.640 -0.001 0.000 0.190 262 D C 1.771 178.039 176.300 -0.054 0.000 1.001 262 D CA 2.574 56.549 54.000 -0.041 0.000 0.841 262 D CB -0.164 40.612 40.800 -0.041 0.000 0.949 262 D HN 0.734 nan 8.370 nan 0.000 0.446 263 A N -0.501 122.270 122.820 -0.081 0.000 2.387 263 A HA 0.115 4.435 4.320 -0.001 0.000 0.234 263 A C 1.869 179.370 177.584 -0.139 0.000 1.253 263 A CA -0.152 51.809 52.037 -0.127 0.000 0.894 263 A CB 0.182 19.075 19.000 -0.178 0.000 0.963 263 A HN -0.073 nan 8.150 nan 0.000 0.508 264 R N 0.107 120.550 120.500 -0.095 0.000 2.061 264 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 264 R C 1.940 178.221 176.300 -0.032 0.000 1.140 264 R CA 1.961 58.010 56.100 -0.086 0.000 0.940 264 R CB -0.554 29.695 30.300 -0.084 0.000 0.839 264 R HN 0.665 nan 8.270 nan 0.000 0.429 265 Q N 0.150 119.949 119.800 -0.002 0.000 2.167 265 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 265 Q C 2.134 178.207 176.000 0.122 0.000 0.970 265 Q CA 1.419 57.275 55.803 0.089 0.000 0.855 265 Q CB 0.014 28.790 28.738 0.063 0.000 0.911 265 Q HN 0.334 nan 8.270 nan 0.000 0.438 266 Q N -0.281 119.537 119.800 0.029 0.000 2.119 266 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 266 Q C 1.860 177.873 176.000 0.021 0.000 0.972 266 Q CA 1.065 56.878 55.803 0.016 0.000 0.847 266 Q CB 0.192 28.897 28.738 -0.055 0.000 0.903 266 Q HN 0.205 nan 8.270 nan 0.000 0.433 267 R N -0.936 119.505 120.500 -0.099 0.000 2.090 267 R HA -0.083 4.256 4.340 -0.001 0.000 0.228 267 R C 1.986 178.408 176.300 0.202 0.000 1.110 267 R CA 0.973 56.970 56.100 -0.172 0.000 0.973 267 R CB -0.178 29.764 30.300 -0.596 0.000 0.869 267 R HN 0.221 nan 8.270 nan 0.000 0.440 268 F N 1.493 121.443 119.950 -0.000 0.000 2.075 268 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 268 F C 2.180 178.091 175.800 0.184 0.000 1.113 268 F CA 1.381 59.413 58.000 0.053 0.000 1.218 268 F CB -0.632 38.373 39.000 0.008 0.000 0.984 268 F HN -0.024 nan 8.300 nan 0.000 0.472 269 A N -0.475 122.386 122.820 0.070 0.000 1.883 269 A HA -0.315 4.004 4.320 -0.001 0.000 0.217 269 A C 2.123 179.734 177.584 0.045 0.000 1.186 269 A CA 2.121 54.142 52.037 -0.026 0.000 0.624 269 A CB -1.602 17.451 19.000 0.087 0.000 0.822 269 A HN 0.674 nan 8.150 nan 0.000 0.444 270 H N -1.611 117.542 119.070 0.138 0.000 2.289 270 H HA -0.208 4.348 4.556 -0.001 0.000 0.294 270 H C 1.668 177.122 175.328 0.210 0.000 1.095 270 H CA 2.507 58.709 56.048 0.256 0.000 1.256 270 H CB -0.392 29.694 29.762 0.539 0.000 1.359 270 H HN 0.414 nan 8.280 nan 0.000 0.487 271 F N -0.137 119.815 119.950 0.003 0.000 2.134 271 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 271 F C 2.900 178.554 175.800 -0.244 0.000 1.097 271 F CA 1.782 59.680 58.000 -0.171 0.000 1.264 271 F CB -1.079 37.878 39.000 -0.073 0.000 1.001 271 F HN 0.181 nan 8.300 nan 0.000 0.479 272 T N -0.978 113.497 114.554 -0.131 0.000 2.881 272 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 272 T C 1.789 176.402 174.700 -0.144 0.000 1.068 272 T CA 1.516 63.499 62.100 -0.195 0.000 1.131 272 T CB -0.108 68.507 68.868 -0.422 0.000 0.871 272 T HN 0.294 nan 8.240 nan 0.000 0.479 273 E N -0.055 120.042 120.200 -0.172 0.000 2.190 273 E HA 0.159 4.508 4.350 -0.001 0.000 0.191 273 E C 2.144 178.595 176.600 -0.249 0.000 0.978 273 E CA 0.273 56.568 56.400 -0.176 0.000 0.839 273 E CB 0.026 29.643 29.700 -0.137 0.000 0.787 273 E HN 0.383 nan 8.360 nan 0.000 0.473 274 L N 0.776 121.772 121.223 -0.377 0.000 2.017 274 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 274 L C 2.580 179.280 176.870 -0.282 0.000 1.073 274 L CA 1.184 55.734 54.840 -0.484 0.000 0.745 274 L CB -0.516 41.050 42.059 -0.821 0.000 0.894 274 L HN 0.161 nan 8.230 nan 0.000 0.432 275 A N 0.267 122.979 122.820 -0.180 0.000 1.917 275 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 275 A C 2.235 179.810 177.584 -0.016 0.000 1.182 275 A CA 1.836 53.871 52.037 -0.004 0.000 0.633 275 A CB -0.764 18.312 19.000 0.127 0.000 0.819 275 A HN 0.373 nan 8.150 nan 0.000 0.448 276 I N -0.481 120.040 120.570 -0.081 0.000 2.226 276 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 276 I C 2.248 178.287 176.117 -0.130 0.000 1.100 276 I CA 1.322 62.555 61.300 -0.112 0.000 1.374 276 I CB -0.238 37.690 38.000 -0.120 0.000 1.057 276 I HN 0.316 nan 8.210 nan 0.000 0.413 277 I N -0.275 120.200 120.570 -0.160 0.000 2.315 277 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 277 I C 2.522 178.537 176.117 -0.169 0.000 1.117 277 I CA 1.085 62.251 61.300 -0.223 0.000 1.404 277 I CB -0.289 37.517 38.000 -0.324 0.000 1.071 277 I HN 0.122 nan 8.210 nan 0.000 0.419 278 S N 0.263 115.953 115.700 -0.017 0.000 2.383 278 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 278 S C 2.138 176.745 174.600 0.012 0.000 1.026 278 S CA 0.976 59.231 58.200 0.092 0.000 0.981 278 S CB -0.174 63.147 63.200 0.202 0.000 0.818 278 S HN 0.210 nan 8.310 nan 0.000 0.472 279 V N 2.028 121.927 119.914 -0.025 0.000 2.392 279 V HA -0.255 3.864 4.120 -0.001 0.000 0.249 279 V C 2.562 178.604 176.094 -0.086 0.000 1.059 279 V CA 2.057 64.316 62.300 -0.068 0.000 1.051 279 V CB -0.684 31.054 31.823 -0.141 0.000 0.658 279 V HN 0.536 nan 8.190 nan 0.000 0.455 280 Q N -0.133 119.602 119.800 -0.107 0.000 2.079 280 Q HA -0.258 4.082 4.340 -0.001 0.000 0.200 280 Q C 2.360 178.299 176.000 -0.102 0.000 0.974 280 Q CA 1.986 57.719 55.803 -0.115 0.000 0.840 280 Q CB -0.147 28.504 28.738 -0.145 0.000 0.898 280 Q HN 0.757 nan 8.270 nan 0.000 0.430 281 E N 0.134 120.268 120.200 -0.110 0.000 2.085 281 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 281 E C 1.968 178.557 176.600 -0.018 0.000 0.994 281 E CA 1.324 57.677 56.400 -0.077 0.000 0.801 281 E CB -0.093 29.567 29.700 -0.067 0.000 0.743 281 E HN 0.480 nan 8.360 nan 0.000 0.453 282 I N 0.187 120.745 120.570 -0.021 0.000 2.286 282 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 282 I C 2.349 178.452 176.117 -0.022 0.000 1.104 282 I CA 0.482 61.780 61.300 -0.003 0.000 1.397 282 I CB -0.050 37.941 38.000 -0.015 0.000 1.072 282 I HN 0.038 nan 8.210 nan 0.000 0.417 283 V N 0.741 120.615 119.914 -0.065 0.000 2.343 283 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 283 V C 2.042 178.068 176.094 -0.113 0.000 1.051 283 V CA 1.926 64.160 62.300 -0.109 0.000 1.036 283 V CB -0.671 31.099 31.823 -0.087 0.000 0.654 283 V HN 0.388 nan 8.190 nan 0.000 0.451 284 D N -0.494 119.869 120.400 -0.061 0.000 2.149 284 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 284 D C 1.840 178.122 176.300 -0.030 0.000 0.990 284 D CA 1.392 55.365 54.000 -0.045 0.000 0.839 284 D CB -0.264 40.520 40.800 -0.026 0.000 0.948 284 D HN 0.502 nan 8.370 nan 0.000 0.460 285 F N 1.271 121.133 119.950 -0.146 0.000 2.163 285 F HA 0.031 4.557 4.527 -0.001 0.000 0.297 285 F C 2.187 177.849 175.800 -0.229 0.000 1.094 285 F CA 1.190 59.102 58.000 -0.146 0.000 1.290 285 F CB -0.219 38.708 39.000 -0.122 0.000 1.017 285 F HN -0.072 nan 8.300 nan 0.000 0.483 286 A N 0.499 123.113 122.820 -0.344 0.000 1.948 286 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 286 A C 2.209 179.302 177.584 -0.818 0.000 1.177 286 A CA 2.082 53.667 52.037 -0.753 0.000 0.636 286 A CB -0.775 17.640 19.000 -0.976 0.000 0.815 286 A HN 0.471 nan 8.150 nan 0.000 0.449 287 K N -0.877 119.229 120.400 -0.490 0.000 2.209 287 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 287 K C 1.890 178.415 176.600 -0.125 0.000 1.048 287 K CA 1.501 57.667 56.287 -0.202 0.000 0.940 287 K CB -0.082 32.362 32.500 -0.095 0.000 0.729 287 K HN 0.609 nan 8.250 nan 0.000 0.451 288 Q N 0.053 119.709 119.800 -0.239 0.000 2.319 288 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 288 Q C -0.673 175.192 176.000 -0.225 0.000 0.896 288 Q CA -0.170 55.518 55.803 -0.192 0.000 0.942 288 Q CB 1.014 29.634 28.738 -0.198 0.000 1.083 288 Q HN -0.024 nan 8.270 nan 0.000 0.510 289 V N 3.585 123.322 119.914 -0.295 0.000 2.427 289 V HA 0.129 4.248 4.120 -0.001 0.000 0.268 289 V C -2.149 174.038 176.094 0.155 0.000 1.046 289 V CA -1.634 60.570 62.300 -0.160 0.000 0.970 289 V CB 0.444 32.089 31.823 -0.297 0.000 1.001 289 V HN 0.073 nan 8.190 nan 0.000 0.476 290 P HA 0.206 nan 4.420 nan 0.000 0.262 290 P C 1.022 178.516 177.300 0.322 0.000 1.182 290 P CA 1.434 64.674 63.100 0.233 0.000 0.761 290 P CB 0.601 32.412 31.700 0.185 0.000 0.795 291 G N 2.357 111.283 108.800 0.211 0.000 2.308 291 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.221 291 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.221 291 G C 0.848 175.914 174.900 0.276 0.000 1.032 291 G CA 0.195 45.374 45.100 0.132 0.000 0.623 291 G HN 0.495 nan 8.290 nan 0.000 0.506 292 F N 1.511 121.662 119.950 0.336 0.000 2.060 292 F HA 0.329 4.855 4.527 -0.001 0.000 0.295 292 F C 2.410 178.292 175.800 0.135 0.000 1.120 292 F CA 2.023 60.199 58.000 0.293 0.000 1.205 292 F CB -0.231 38.842 39.000 0.122 0.000 0.986 292 F HN 0.119 nan 8.300 nan 0.000 0.470 293 L N 0.183 121.590 121.223 0.307 0.000 2.633 293 L HA -0.124 4.215 4.340 -0.001 0.000 0.235 293 L C 0.827 177.722 176.870 0.041 0.000 1.163 293 L CA 0.609 55.548 54.840 0.164 0.000 0.859 293 L CB -0.466 41.697 42.059 0.172 0.000 0.973 293 L HN 0.317 nan 8.230 nan 0.000 0.451 294 Q N -0.811 119.004 119.800 0.025 0.000 2.198 294 Q HA 0.290 4.629 4.340 -0.001 0.000 0.209 294 Q C -0.095 175.878 176.000 -0.045 0.000 0.848 294 Q CA 0.120 55.919 55.803 -0.006 0.000 0.974 294 Q CB 0.567 29.312 28.738 0.011 0.000 1.115 294 Q HN 0.344 nan 8.270 nan 0.000 0.494 295 L N -0.472 120.691 121.223 -0.099 0.000 2.454 295 L HA 0.514 4.853 4.340 -0.001 0.000 0.256 295 L C 0.896 177.695 176.870 -0.119 0.000 1.136 295 L CA -0.937 53.830 54.840 -0.121 0.000 0.804 295 L CB 0.684 42.631 42.059 -0.187 0.000 1.181 295 L HN 0.163 nan 8.230 nan 0.000 0.469 296 G N -0.076 108.670 108.800 -0.090 0.000 2.441 296 G HA2 0.060 4.019 3.960 -0.001 0.000 0.243 296 G HA3 0.060 4.019 3.960 -0.001 0.000 0.243 296 G C 0.725 175.573 174.900 -0.087 0.000 1.281 296 G CA -0.276 44.783 45.100 -0.069 0.000 0.854 296 G HN 0.750 nan 8.290 nan 0.000 0.560 297 R N 0.763 121.226 120.500 -0.062 0.000 2.133 297 R HA -0.161 4.178 4.340 -0.001 0.000 0.247 297 R C 2.124 178.395 176.300 -0.048 0.000 1.151 297 R CA 1.972 58.040 56.100 -0.055 0.000 0.971 297 R CB -0.024 30.262 30.300 -0.025 0.000 0.866 297 R HN 0.662 nan 8.270 nan 0.000 0.447 298 E N 0.280 120.458 120.200 -0.037 0.000 2.072 298 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 298 E C 1.537 178.121 176.600 -0.027 0.000 0.985 298 E CA 1.410 57.797 56.400 -0.022 0.000 0.801 298 E CB -0.109 29.582 29.700 -0.014 0.000 0.750 298 E HN 0.300 nan 8.360 nan 0.000 0.452 299 D N 0.019 120.389 120.400 -0.049 0.000 2.178 299 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 299 D C 1.802 178.040 176.300 -0.104 0.000 0.974 299 D CA 0.754 54.721 54.000 -0.055 0.000 0.841 299 D CB -0.145 40.621 40.800 -0.057 0.000 0.953 299 D HN 0.271 nan 8.370 nan 0.000 0.478 300 Q N 0.019 119.696 119.800 -0.205 0.000 2.084 300 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 300 Q C 2.383 178.414 176.000 0.052 0.000 0.978 300 Q CA 0.823 56.427 55.803 -0.331 0.000 0.844 300 Q CB 0.015 28.535 28.738 -0.363 0.000 0.898 300 Q HN 0.337 nan 8.270 nan 0.000 0.426 301 I N 0.135 120.726 120.570 0.035 0.000 2.252 301 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 301 I C 2.334 178.487 176.117 0.061 0.000 1.102 301 I CA 0.796 62.133 61.300 0.062 0.000 1.385 301 I CB -0.295 37.721 38.000 0.027 0.000 1.064 301 I HN 0.169 nan 8.210 nan 0.000 0.414 302 A N 0.955 123.800 122.820 0.042 0.000 1.877 302 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 302 A C 2.269 179.894 177.584 0.069 0.000 1.186 302 A CA 1.401 53.466 52.037 0.047 0.000 0.620 302 A CB -0.803 18.217 19.000 0.033 0.000 0.822 302 A HN 0.367 nan 8.150 nan 0.000 0.443 303 L N -0.868 120.407 121.223 0.085 0.000 2.072 303 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 303 L C 2.559 179.501 176.870 0.121 0.000 1.079 303 L CA 0.795 55.700 54.840 0.109 0.000 0.752 303 L CB -0.520 41.621 42.059 0.136 0.000 0.906 303 L HN 0.342 nan 8.230 nan 0.000 0.436 304 L N -0.275 121.046 121.223 0.164 0.000 2.093 304 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 304 L C 2.708 179.619 176.870 0.068 0.000 1.085 304 L CA 1.304 56.205 54.840 0.101 0.000 0.755 304 L CB -0.355 41.767 42.059 0.106 0.000 0.904 304 L HN 0.224 nan 8.230 nan 0.000 0.435 305 K N -0.243 120.198 120.400 0.069 0.000 2.063 305 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 305 K C 2.103 178.782 176.600 0.131 0.000 1.048 305 K CA 1.580 57.908 56.287 0.068 0.000 0.928 305 K CB -0.169 32.368 32.500 0.061 0.000 0.713 305 K HN 0.310 nan 8.250 nan 0.000 0.442 306 A N 0.205 123.093 122.820 0.113 0.000 1.970 306 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 306 A C 2.122 179.771 177.584 0.108 0.000 1.170 306 A CA 1.266 53.373 52.037 0.117 0.000 0.645 306 A CB -0.150 18.900 19.000 0.084 0.000 0.816 306 A HN 0.121 nan 8.150 nan 0.000 0.447 307 S N -0.561 115.190 115.700 0.086 0.000 2.414 307 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 307 S C 2.018 176.663 174.600 0.075 0.000 1.022 307 S CA 1.434 59.669 58.200 0.057 0.000 0.958 307 S CB -0.342 62.872 63.200 0.024 0.000 0.797 307 S HN 0.677 nan 8.310 nan 0.000 0.493 308 T N 2.441 117.066 114.554 0.117 0.000 2.635 308 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 308 T C 1.736 176.549 174.700 0.188 0.000 1.040 308 T CA 1.504 63.688 62.100 0.140 0.000 1.156 308 T CB -0.414 68.534 68.868 0.134 0.000 0.863 308 T HN 0.284 nan 8.240 nan 0.000 0.430 309 I N 1.230 121.947 120.570 0.245 0.000 2.361 309 I HA -0.096 4.073 4.170 -0.001 0.000 0.251 309 I C 2.197 178.294 176.117 -0.033 0.000 1.133 309 I CA 1.433 62.752 61.300 0.033 0.000 1.413 309 I CB -0.364 37.470 38.000 -0.276 0.000 1.073 309 I HN 0.299 nan 8.210 nan 0.000 0.424 310 E N 0.084 120.279 120.200 -0.008 0.000 2.106 310 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 310 E C 2.268 178.860 176.600 -0.013 0.000 0.984 310 E CA 1.478 57.852 56.400 -0.042 0.000 0.806 310 E CB -0.158 29.528 29.700 -0.024 0.000 0.750 310 E HN 0.522 nan 8.360 nan 0.000 0.458 311 I N 0.510 121.088 120.570 0.013 0.000 2.439 311 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 311 I C 2.327 178.448 176.117 0.008 0.000 1.139 311 I CA 0.779 62.085 61.300 0.010 0.000 1.438 311 I CB -0.056 37.941 38.000 -0.003 0.000 1.085 311 I HN 0.118 nan 8.210 nan 0.000 0.427 312 M N -0.084 119.528 119.600 0.020 0.000 2.229 312 M HA -0.173 4.306 4.480 -0.001 0.000 0.264 312 M C 2.169 178.468 176.300 -0.002 0.000 1.063 312 M CA 1.730 57.044 55.300 0.025 0.000 1.114 312 M CB -0.098 32.539 32.600 0.061 0.000 1.387 312 M HN 0.239 nan 8.290 nan 0.000 0.420 313 L N -0.842 120.371 121.223 -0.015 0.000 2.095 313 L HA -0.164 4.175 4.340 -0.001 0.000 0.204 313 L C 2.206 179.183 176.870 0.178 0.000 1.080 313 L CA 0.358 55.189 54.840 -0.015 0.000 0.759 313 L CB -0.412 41.522 42.059 -0.209 0.000 0.914 313 L HN 0.226 nan 8.230 nan 0.000 0.439 314 L N -0.191 121.152 121.223 0.201 0.000 1.989 314 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 314 L C 2.694 179.612 176.870 0.080 0.000 1.071 314 L CA 1.757 56.773 54.840 0.293 0.000 0.749 314 L CB -1.148 41.059 42.059 0.248 0.000 0.890 314 L HN 0.260 nan 8.230 nan 0.000 0.431 315 E N -0.860 119.314 120.200 -0.044 0.000 2.110 315 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 315 E C 2.098 178.568 176.600 -0.217 0.000 0.988 315 E CA 1.535 57.825 56.400 -0.184 0.000 0.804 315 E CB -0.223 29.395 29.700 -0.136 0.000 0.745 315 E HN 0.464 nan 8.360 nan 0.000 0.458 316 T N 1.045 115.513 114.554 -0.144 0.000 2.746 316 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 316 T C 1.896 176.513 174.700 -0.139 0.000 1.039 316 T CA 1.465 63.457 62.100 -0.180 0.000 1.142 316 T CB -0.180 68.613 68.868 -0.125 0.000 0.866 316 T HN 0.270 nan 8.240 nan 0.000 0.444 317 A N 1.369 124.149 122.820 -0.067 0.000 1.933 317 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 317 A C 2.308 179.861 177.584 -0.053 0.000 1.175 317 A CA 1.561 53.561 52.037 -0.062 0.000 0.628 317 A CB -0.525 18.443 19.000 -0.053 0.000 0.814 317 A HN 0.370 nan 8.150 nan 0.000 0.444 318 R N -0.517 119.837 120.500 -0.243 0.000 2.083 318 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 318 R C 2.066 178.221 176.300 -0.242 0.000 1.137 318 R CA 1.619 57.448 56.100 -0.452 0.000 0.951 318 R CB -0.188 29.631 30.300 -0.802 0.000 0.851 318 R HN 0.473 nan 8.270 nan 0.000 0.434 319 R N -0.957 119.396 120.500 -0.245 0.000 2.323 319 R HA -0.056 4.283 4.340 -0.001 0.000 0.198 319 R C -0.072 176.165 176.300 -0.105 0.000 0.988 319 R CA -0.034 55.925 56.100 -0.236 0.000 1.041 319 R CB -0.082 29.965 30.300 -0.423 0.000 0.926 319 R HN 0.159 nan 8.270 nan 0.000 0.476 320 Y N 1.260 121.465 120.300 -0.158 0.000 2.336 320 Y HA 0.100 4.649 4.550 -0.001 0.000 0.331 320 Y C -0.277 175.606 175.900 -0.029 0.000 1.211 320 Y CA -0.687 57.366 58.100 -0.078 0.000 1.346 320 Y CB 0.592 39.010 38.460 -0.070 0.000 1.271 320 Y HN -0.169 nan 8.280 nan 0.000 0.538 321 N N 3.065 121.397 118.700 -0.612 0.000 2.540 321 N HA 0.121 4.860 4.740 -0.001 0.000 0.275 321 N C -0.059 175.075 175.510 -0.625 0.000 1.053 321 N CA -0.402 52.398 53.050 -0.417 0.000 0.876 321 N CB 0.270 38.608 38.487 -0.248 0.000 1.284 321 N HN 0.770 nan 8.380 nan 0.000 0.518 322 H N 2.427 121.218 119.070 -0.466 0.000 2.389 322 H HA 0.058 4.613 4.556 -0.001 0.000 0.299 322 H C 0.860 176.088 175.328 -0.167 0.000 1.081 322 H CA 2.006 57.889 56.048 -0.274 0.000 1.345 322 H CB 0.537 30.317 29.762 0.028 0.000 1.393 322 H HN 0.669 nan 8.280 nan 0.000 0.520 323 E N -0.870 119.225 120.200 -0.175 0.000 2.086 323 E HA -0.208 4.141 4.350 -0.001 0.000 0.200 323 E C 1.860 178.334 176.600 -0.210 0.000 1.012 323 E CA 2.082 58.373 56.400 -0.182 0.000 0.812 323 E CB -0.106 29.532 29.700 -0.102 0.000 0.743 323 E HN 0.716 nan 8.360 nan 0.000 0.453 324 T N -2.952 111.474 114.554 -0.213 0.000 3.022 324 T HA 0.130 4.479 4.350 -0.001 0.000 0.250 324 T C 0.437 175.039 174.700 -0.164 0.000 1.060 324 T CA 0.317 62.316 62.100 -0.169 0.000 1.013 324 T CB 0.276 69.063 68.868 -0.134 0.000 0.982 324 T HN 0.065 nan 8.240 nan 0.000 0.508 325 E N -0.242 119.811 120.200 -0.244 0.000 2.637 325 E HA -0.143 4.206 4.350 -0.001 0.000 0.265 325 E C -0.741 175.924 176.600 0.109 0.000 1.073 325 E CA 0.387 56.737 56.400 -0.083 0.000 0.778 325 E CB -2.127 27.559 29.700 -0.024 0.000 1.362 325 E HN 0.725 nan 8.360 nan 0.000 0.413 326 C N -0.847 118.450 119.300 -0.004 0.000 3.154 326 C HA 0.710 5.170 4.460 -0.001 0.000 0.312 326 C C -0.009 175.062 174.990 0.135 0.000 1.349 326 C CA -0.900 58.225 59.018 0.178 0.000 1.518 326 C CB 1.310 29.089 27.740 0.066 0.000 1.934 326 C HN 0.305 nan 8.230 nan 0.000 0.462 327 I N 1.707 122.413 120.570 0.226 0.000 2.354 327 I HA 0.288 4.457 4.170 -0.001 0.000 0.286 327 I C -0.175 175.948 176.117 0.010 0.000 1.007 327 I CA 0.371 61.722 61.300 0.086 0.000 1.167 327 I CB 1.250 39.319 38.000 0.115 0.000 1.320 327 I HN 0.609 nan 8.210 nan 0.000 0.458 328 T N 6.107 120.588 114.554 -0.122 0.000 2.832 328 T HA 0.304 4.653 4.350 -0.001 0.000 0.313 328 T C 0.947 175.509 174.700 -0.231 0.000 1.035 328 T CA -0.280 61.765 62.100 -0.091 0.000 0.950 328 T CB 0.256 69.075 68.868 -0.081 0.000 0.984 328 T HN 0.265 nan 8.240 nan 0.000 0.486 329 F N 2.301 122.165 119.950 -0.143 0.000 2.075 329 F HA 0.097 4.623 4.527 -0.001 0.000 0.297 329 F C 1.094 176.673 175.800 -0.367 0.000 1.113 329 F CA 0.794 58.531 58.000 -0.438 0.000 1.218 329 F CB -0.111 38.551 39.000 -0.565 0.000 0.984 329 F HN 0.470 nan 8.300 nan 0.000 0.472 330 L N -4.956 116.317 121.223 0.084 0.000 2.816 330 L HA 0.459 4.798 4.340 -0.001 0.000 0.262 330 L C -0.889 176.071 176.870 0.150 0.000 1.106 330 L CA -1.619 53.271 54.840 0.084 0.000 0.973 330 L CB 0.625 42.744 42.059 0.100 0.000 1.570 330 L HN -0.499 nan 8.230 nan 0.000 0.379 331 K N 1.175 121.650 120.400 0.126 0.000 2.511 331 K HA 0.017 4.336 4.320 -0.001 0.000 0.280 331 K C -0.659 176.023 176.600 0.137 0.000 1.008 331 K CA 0.920 57.264 56.287 0.095 0.000 1.050 331 K CB -0.151 32.393 32.500 0.072 0.000 0.889 331 K HN 0.793 nan 8.250 nan 0.000 0.484 332 D N 0.773 121.179 120.400 0.009 0.000 3.028 332 D HA -0.195 4.444 4.640 -0.001 0.000 0.207 332 D C -0.735 175.335 176.300 -0.383 0.000 1.100 332 D CA 1.255 55.159 54.000 -0.161 0.000 0.995 332 D CB -1.267 39.424 40.800 -0.183 0.000 1.108 332 D HN 0.426 nan 8.370 nan 0.000 0.421 333 F N 0.928 120.838 119.950 -0.066 0.000 2.564 333 F HA 0.327 4.853 4.527 -0.001 0.000 0.368 333 F C 0.378 176.107 175.800 -0.118 0.000 1.127 333 F CA -0.210 57.745 58.000 -0.074 0.000 1.170 333 F CB 1.374 40.449 39.000 0.125 0.000 1.397 333 F HN -0.346 nan 8.300 nan 0.000 0.493 334 T N -0.397 113.917 114.554 -0.400 0.000 2.907 334 T HA 0.671 5.021 4.350 -0.001 0.000 0.292 334 T C -1.343 172.904 174.700 -0.754 0.000 1.043 334 T CA -0.929 60.983 62.100 -0.314 0.000 1.003 334 T CB 1.939 70.698 68.868 -0.182 0.000 1.084 334 T HN 0.128 nan 8.240 nan 0.000 0.483 335 Y N 0.726 121.095 120.300 0.115 0.000 2.396 335 Y HA 0.538 5.087 4.550 -0.001 0.000 0.332 335 Y C 0.465 176.619 175.900 0.424 0.000 1.034 335 Y CA -1.038 57.195 58.100 0.222 0.000 1.057 335 Y CB 2.002 40.607 38.460 0.243 0.000 1.220 335 Y HN 0.874 nan 8.280 nan 0.000 0.440 336 S N 1.301 117.274 115.700 0.455 0.000 2.687 336 S HA 0.396 4.865 4.470 -0.001 0.000 0.283 336 S C 0.933 175.740 174.600 0.347 0.000 1.170 336 S CA -0.921 57.470 58.200 0.318 0.000 1.008 336 S CB 1.801 65.080 63.200 0.131 0.000 1.026 336 S HN 0.780 nan 8.310 nan 0.000 0.541 337 K N 0.161 120.449 120.400 -0.186 0.000 2.228 337 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 337 K C 0.864 177.522 176.600 0.097 0.000 1.045 337 K CA 2.053 58.124 56.287 -0.361 0.000 0.931 337 K CB -0.258 31.850 32.500 -0.653 0.000 0.727 337 K HN 0.614 nan 8.250 nan 0.000 0.458 338 D N 0.272 120.768 120.400 0.159 0.000 2.110 338 D HA -0.105 4.534 4.640 -0.001 0.000 0.202 338 D C 1.386 177.930 176.300 0.408 0.000 0.975 338 D CA 1.001 55.143 54.000 0.238 0.000 0.839 338 D CB -0.226 40.673 40.800 0.166 0.000 0.996 338 D HN 0.086 nan 8.370 nan 0.000 0.464 339 D N -0.073 120.620 120.400 0.489 0.000 2.172 339 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 339 D C 1.864 178.545 176.300 0.635 0.000 0.999 339 D CA 0.743 55.139 54.000 0.660 0.000 0.856 339 D CB -0.385 40.767 40.800 0.586 0.000 0.934 339 D HN 0.197 nan 8.370 nan 0.000 0.453 340 F N 0.184 120.417 119.950 0.472 0.000 2.075 340 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 340 F C 2.506 178.420 175.800 0.191 0.000 1.113 340 F CA 1.224 59.431 58.000 0.345 0.000 1.218 340 F CB -0.875 38.418 39.000 0.487 0.000 0.984 340 F HN 0.093 nan 8.300 nan 0.000 0.472 341 H N 0.039 119.321 119.070 0.352 0.000 2.390 341 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 341 H C 2.271 177.671 175.328 0.120 0.000 1.106 341 H CA 1.858 58.027 56.048 0.201 0.000 1.297 341 H CB -0.051 29.806 29.762 0.157 0.000 1.375 341 H HN 0.041 nan 8.280 nan 0.000 0.509 342 R N -0.536 120.061 120.500 0.161 0.000 2.148 342 R HA 0.074 4.413 4.340 -0.001 0.000 0.227 342 R C 2.141 178.395 176.300 -0.076 0.000 1.103 342 R CA 0.910 57.033 56.100 0.038 0.000 0.983 342 R CB 0.018 30.389 30.300 0.119 0.000 0.874 342 R HN 0.304 nan 8.270 nan 0.000 0.451 343 A N -0.286 122.464 122.820 -0.117 0.000 2.252 343 A HA 0.247 4.566 4.320 -0.001 0.000 0.207 343 A C 1.381 178.933 177.584 -0.052 0.000 1.194 343 A CA 0.810 52.738 52.037 -0.182 0.000 0.809 343 A CB -0.283 18.269 19.000 -0.746 0.000 0.814 343 A HN 0.441 nan 8.150 nan 0.000 0.482 344 G N -1.475 107.260 108.800 -0.109 0.000 2.195 344 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.224 344 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.224 344 G C 0.105 174.962 174.900 -0.072 0.000 0.990 344 G CA -0.003 45.007 45.100 -0.150 0.000 0.639 344 G HN 0.397 nan 8.290 nan 0.000 0.514 345 L N 1.610 122.866 121.223 0.055 0.000 2.410 345 L HA 0.280 4.619 4.340 -0.001 0.000 0.273 345 L C 1.267 178.274 176.870 0.229 0.000 1.144 345 L CA -0.314 54.663 54.840 0.227 0.000 0.863 345 L CB 0.538 42.863 42.059 0.444 0.000 1.140 345 L HN 0.297 nan 8.230 nan 0.000 0.463 346 Q N 1.202 121.137 119.800 0.225 0.000 2.394 346 Q HA -0.048 4.291 4.340 -0.001 0.000 0.303 346 Q C 1.191 177.379 176.000 0.313 0.000 1.117 346 Q CA -0.232 55.714 55.803 0.238 0.000 0.966 346 Q CB 1.069 29.921 28.738 0.191 0.000 1.275 346 Q HN 0.523 nan 8.270 nan 0.000 0.429 347 V N 2.088 122.158 119.914 0.260 0.000 2.343 347 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 347 V C 1.648 177.846 176.094 0.173 0.000 1.051 347 V CA 2.119 64.532 62.300 0.189 0.000 1.036 347 V CB -0.494 31.402 31.823 0.121 0.000 0.654 347 V HN 0.745 nan 8.190 nan 0.000 0.451 348 E N -0.520 119.782 120.200 0.171 0.000 2.219 348 E HA -0.237 4.112 4.350 -0.001 0.000 0.198 348 E C 1.809 178.555 176.600 0.242 0.000 0.998 348 E CA 1.611 58.106 56.400 0.159 0.000 0.818 348 E CB -0.202 29.570 29.700 0.120 0.000 0.741 348 E HN 0.639 nan 8.360 nan 0.000 0.477 349 F N -0.362 119.650 119.950 0.103 0.000 2.383 349 F HA 0.209 4.736 4.527 -0.001 0.000 0.287 349 F C 1.642 177.529 175.800 0.144 0.000 1.069 349 F CA 0.190 58.262 58.000 0.119 0.000 1.402 349 F CB -0.136 38.957 39.000 0.155 0.000 1.116 349 F HN -0.096 nan 8.300 nan 0.000 0.549 350 I N 0.628 121.279 120.570 0.135 0.000 2.179 350 I HA -0.344 3.826 4.170 -0.001 0.000 0.242 350 I C 2.084 178.228 176.117 0.045 0.000 1.088 350 I CA 1.347 62.658 61.300 0.018 0.000 1.357 350 I CB -0.589 37.499 38.000 0.147 0.000 1.051 350 I HN 0.142 nan 8.210 nan 0.000 0.409 351 N N 0.609 119.352 118.700 0.071 0.000 2.106 351 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 351 N C -0.670 174.876 175.510 0.059 0.000 1.029 351 N CA 1.434 54.527 53.050 0.072 0.000 0.848 351 N CB -1.725 36.790 38.487 0.047 0.000 1.007 351 N HN 0.211 nan 8.380 nan 0.000 0.423 352 P HA -0.111 nan 4.420 nan 0.000 0.216 352 P C 1.442 178.728 177.300 -0.023 0.000 1.154 352 P CA 0.867 63.984 63.100 0.028 0.000 0.865 352 P CB 0.027 31.758 31.700 0.051 0.000 0.789 353 I N -2.081 118.399 120.570 -0.150 0.000 2.163 353 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 353 I C 2.227 178.143 176.117 -0.335 0.000 1.085 353 I CA 1.246 62.360 61.300 -0.310 0.000 1.347 353 I CB -1.771 35.879 38.000 -0.584 0.000 1.044 353 I HN -0.088 nan 8.210 nan 0.000 0.408 354 F N 0.605 120.422 119.950 -0.222 0.000 2.335 354 F HA -0.059 4.467 4.527 -0.001 0.000 0.296 354 F C 2.490 178.143 175.800 -0.244 0.000 1.091 354 F CA 0.733 58.576 58.000 -0.262 0.000 1.399 354 F CB -0.307 38.577 39.000 -0.194 0.000 1.067 354 F HN 0.055 nan 8.300 nan 0.000 0.520 355 E N -0.078 120.136 120.200 0.023 0.000 2.031 355 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 355 E C 1.972 178.541 176.600 -0.051 0.000 0.994 355 E CA 1.464 57.861 56.400 -0.006 0.000 0.800 355 E CB -0.399 29.320 29.700 0.031 0.000 0.752 355 E HN 0.316 nan 8.360 nan 0.000 0.447 356 F N 0.997 120.858 119.950 -0.149 0.000 2.120 356 F HA -0.281 4.246 4.527 -0.001 0.000 0.300 356 F C 2.283 177.954 175.800 -0.215 0.000 1.095 356 F CA 1.635 59.542 58.000 -0.156 0.000 1.249 356 F CB -0.358 38.557 39.000 -0.141 0.000 0.995 356 F HN -0.084 nan 8.300 nan 0.000 0.480 357 S N 0.419 115.884 115.700 -0.393 0.000 2.368 357 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 357 S C 1.973 176.190 174.600 -0.638 0.000 1.029 357 S CA 1.322 59.162 58.200 -0.600 0.000 0.988 357 S CB -0.368 62.325 63.200 -0.845 0.000 0.838 357 S HN 0.582 nan 8.310 nan 0.000 0.462 358 R N 1.224 121.364 120.500 -0.599 0.000 2.236 358 R HA 0.258 4.597 4.340 -0.001 0.000 0.208 358 R C 2.105 178.255 176.300 -0.250 0.000 1.036 358 R CA 0.973 56.875 56.100 -0.330 0.000 1.001 358 R CB -0.368 29.857 30.300 -0.126 0.000 0.896 358 R HN 0.279 nan 8.270 nan 0.000 0.464 359 A N 1.863 124.516 122.820 -0.278 0.000 1.855 359 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 359 A C 2.205 179.613 177.584 -0.294 0.000 1.191 359 A CA 1.192 53.077 52.037 -0.252 0.000 0.613 359 A CB -0.327 18.528 19.000 -0.242 0.000 0.829 359 A HN 0.223 nan 8.150 nan 0.000 0.442 360 M N -1.078 118.259 119.600 -0.437 0.000 2.202 360 M HA -0.105 4.374 4.480 -0.001 0.000 0.262 360 M C 2.126 178.319 176.300 -0.179 0.000 1.063 360 M CA 1.484 56.562 55.300 -0.371 0.000 1.097 360 M CB -1.118 31.217 32.600 -0.440 0.000 1.382 360 M HN 0.356 nan 8.290 nan 0.000 0.413 361 R N 0.161 120.581 120.500 -0.134 0.000 2.073 361 R HA -0.001 4.338 4.340 -0.001 0.000 0.229 361 R C 2.115 178.370 176.300 -0.075 0.000 1.120 361 R CA 1.319 57.393 56.100 -0.043 0.000 0.967 361 R CB -0.215 30.097 30.300 0.020 0.000 0.862 361 R HN 0.294 nan 8.270 nan 0.000 0.436 362 R N -0.256 120.172 120.500 -0.119 0.000 2.237 362 R HA -0.021 4.319 4.340 -0.001 0.000 0.219 362 R C 1.878 178.131 176.300 -0.080 0.000 1.080 362 R CA 0.766 56.806 56.100 -0.100 0.000 0.995 362 R CB -0.203 30.031 30.300 -0.111 0.000 0.875 362 R HN 0.245 nan 8.270 nan 0.000 0.462 363 L N -0.386 120.778 121.223 -0.098 0.000 2.240 363 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 363 L C 0.957 177.790 176.870 -0.062 0.000 1.106 363 L CA 0.682 55.468 54.840 -0.089 0.000 0.793 363 L CB -0.251 41.727 42.059 -0.135 0.000 0.927 363 L HN 0.441 nan 8.230 nan 0.000 0.446 364 G N 1.225 109.997 108.800 -0.047 0.000 2.314 364 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.292 364 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.292 364 G C 0.159 175.061 174.900 0.003 0.000 1.059 364 G CA -0.088 45.009 45.100 -0.005 0.000 0.982 364 G HN 0.227 nan 8.290 nan 0.000 0.505 365 L N 0.074 121.273 121.223 -0.040 0.000 2.452 365 L HA 0.435 4.774 4.340 -0.001 0.000 0.267 365 L C 0.972 177.887 176.870 0.075 0.000 1.188 365 L CA -0.103 54.685 54.840 -0.086 0.000 0.821 365 L CB 0.361 42.139 42.059 -0.469 0.000 1.102 365 L HN 0.561 nan 8.230 nan 0.000 0.470 366 D N -0.931 119.520 120.400 0.085 0.000 2.588 366 D HA 0.145 4.784 4.640 -0.001 0.000 0.268 366 D C 0.183 176.574 176.300 0.152 0.000 1.176 366 D CA -0.570 53.509 54.000 0.132 0.000 1.080 366 D CB 0.596 41.475 40.800 0.133 0.000 1.186 366 D HN 0.307 nan 8.370 nan 0.000 0.619 367 D N -0.732 119.736 120.400 0.113 0.000 2.144 367 D HA -0.023 4.616 4.640 -0.001 0.000 0.200 367 D C 1.922 178.249 176.300 0.044 0.000 0.978 367 D CA 1.783 55.838 54.000 0.091 0.000 0.833 367 D CB -0.519 40.313 40.800 0.054 0.000 0.961 367 D HN 0.504 nan 8.370 nan 0.000 0.470 368 A N 0.801 123.600 122.820 -0.035 0.000 1.930 368 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 368 A C 2.052 179.485 177.584 -0.253 0.000 1.175 368 A CA 1.337 53.264 52.037 -0.184 0.000 0.627 368 A CB -0.361 18.397 19.000 -0.402 0.000 0.815 368 A HN 0.188 nan 8.150 nan 0.000 0.443 369 E N -1.449 118.612 120.200 -0.231 0.000 2.028 369 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 369 E C 1.812 178.357 176.600 -0.093 0.000 0.984 369 E CA 1.160 57.450 56.400 -0.183 0.000 0.800 369 E CB -0.337 29.280 29.700 -0.138 0.000 0.758 369 E HN 0.744 nan 8.360 nan 0.000 0.448 370 Y N 0.985 121.249 120.300 -0.060 0.000 2.102 370 Y HA -0.343 4.206 4.550 -0.002 0.000 0.280 370 Y C 2.467 178.331 175.900 -0.062 0.000 1.178 370 Y CA 1.355 59.421 58.100 -0.057 0.000 1.146 370 Y CB -0.280 38.135 38.460 -0.075 0.000 0.968 370 Y HN 0.094 nan 8.280 nan 0.000 0.504 371 A N -0.181 122.707 122.820 0.114 0.000 1.877 371 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 371 A C 2.217 179.868 177.584 0.113 0.000 1.186 371 A CA 1.755 53.847 52.037 0.092 0.000 0.620 371 A CB -1.102 17.972 19.000 0.123 0.000 0.822 371 A HN 0.498 nan 8.150 nan 0.000 0.443 372 L N -0.778 120.487 121.223 0.071 0.000 2.083 372 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 372 L C 2.570 179.485 176.870 0.075 0.000 1.083 372 L CA 0.855 55.749 54.840 0.090 0.000 0.752 372 L CB -0.359 41.748 42.059 0.079 0.000 0.899 372 L HN 0.400 nan 8.230 nan 0.000 0.433 373 L N -0.500 120.756 121.223 0.054 0.000 2.083 373 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 373 L C 2.416 179.313 176.870 0.046 0.000 1.083 373 L CA 1.359 56.229 54.840 0.049 0.000 0.752 373 L CB -0.134 41.928 42.059 0.006 0.000 0.899 373 L HN 0.268 nan 8.230 nan 0.000 0.433 374 I N -0.691 119.908 120.570 0.049 0.000 2.286 374 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 374 I C 2.714 178.825 176.117 -0.010 0.000 1.104 374 I CA 0.986 62.307 61.300 0.035 0.000 1.397 374 I CB -0.328 37.682 38.000 0.016 0.000 1.072 374 I HN 0.189 nan 8.210 nan 0.000 0.417 375 A N 1.007 123.798 122.820 -0.048 0.000 1.902 375 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 375 A C 2.269 179.735 177.584 -0.197 0.000 1.181 375 A CA 1.533 53.398 52.037 -0.287 0.000 0.623 375 A CB -0.797 17.822 19.000 -0.635 0.000 0.818 375 A HN 0.379 nan 8.150 nan 0.000 0.443 376 I N 0.035 120.597 120.570 -0.013 0.000 2.315 376 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 376 I C 2.469 178.634 176.117 0.080 0.000 1.117 376 I CA 1.296 62.669 61.300 0.122 0.000 1.404 376 I CB -0.343 37.748 38.000 0.151 0.000 1.071 376 I HN 0.466 nan 8.210 nan 0.000 0.419 377 N N 1.576 120.288 118.700 0.020 0.000 2.244 377 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 377 N C 1.917 177.411 175.510 -0.026 0.000 1.016 377 N CA 1.326 54.383 53.050 0.012 0.000 0.866 377 N CB 0.049 38.543 38.487 0.011 0.000 0.980 377 N HN 0.327 nan 8.380 nan 0.000 0.430 378 I N -0.296 120.193 120.570 -0.135 0.000 2.315 378 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 378 I C 0.438 176.420 176.117 -0.225 0.000 1.117 378 I CA 0.829 61.980 61.300 -0.250 0.000 1.404 378 I CB -0.144 37.553 38.000 -0.505 0.000 1.071 378 I HN -0.023 nan 8.210 nan 0.000 0.419 379 F N 1.000 120.998 119.950 0.081 0.000 2.894 379 F HA 0.207 4.733 4.527 -0.001 0.000 0.310 379 F C 0.577 176.423 175.800 0.077 0.000 1.204 379 F CA -0.530 57.524 58.000 0.091 0.000 1.290 379 F CB -0.110 38.957 39.000 0.112 0.000 1.317 379 F HN -0.172 nan 8.300 nan 0.000 0.545 380 S N 0.926 116.732 115.700 0.177 0.000 2.399 380 S HA 0.330 4.799 4.470 -0.001 0.000 0.301 380 S C 1.224 175.894 174.600 0.118 0.000 1.093 380 S CA -0.448 57.829 58.200 0.128 0.000 1.077 380 S CB 1.442 64.692 63.200 0.082 0.000 0.980 380 S HN 0.560 nan 8.310 nan 0.000 0.494 381 A N 2.594 125.482 122.820 0.113 0.000 2.131 381 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 381 A C 1.623 179.245 177.584 0.064 0.000 1.158 381 A CA 1.385 53.475 52.037 0.088 0.000 0.665 381 A CB -0.251 18.792 19.000 0.072 0.000 0.795 381 A HN 0.835 nan 8.150 nan 0.000 0.460 382 D N -1.014 119.421 120.400 0.058 0.000 2.427 382 D HA 0.036 4.675 4.640 -0.001 0.000 0.224 382 D C -0.028 176.298 176.300 0.043 0.000 1.157 382 D CA -0.412 53.614 54.000 0.044 0.000 0.828 382 D CB -0.059 40.764 40.800 0.038 0.000 0.974 382 D HN 0.048 nan 8.370 nan 0.000 0.498 383 R N 1.433 121.963 120.500 0.050 0.000 2.615 383 R HA 0.354 4.693 4.340 -0.001 0.000 0.270 383 R C -2.177 174.149 176.300 0.043 0.000 1.081 383 R CA -1.858 54.272 56.100 0.049 0.000 1.154 383 R CB -0.740 29.595 30.300 0.058 0.000 1.063 383 R HN 0.126 nan 8.270 nan 0.000 0.519 384 P HA 0.046 nan 4.420 nan 0.000 0.267 384 P C -0.225 177.096 177.300 0.035 0.000 1.200 384 P CA 0.042 63.164 63.100 0.037 0.000 0.772 384 P CB 0.359 32.083 31.700 0.040 0.000 0.855 385 N N -1.690 117.027 118.700 0.029 0.000 2.753 385 N HA -0.133 4.606 4.740 -0.001 0.000 0.251 385 N C -0.625 174.898 175.510 0.022 0.000 1.097 385 N CA 0.574 53.638 53.050 0.024 0.000 0.786 385 N CB -1.940 36.561 38.487 0.025 0.000 1.137 385 N HN 0.171 nan 8.380 nan 0.000 0.566 386 V N 1.574 121.503 119.914 0.025 0.000 2.439 386 V HA 0.012 4.131 4.120 -0.001 0.000 0.271 386 V C 1.674 177.778 176.094 0.017 0.000 1.040 386 V CA 0.291 62.605 62.300 0.023 0.000 1.002 386 V CB 1.403 33.247 31.823 0.035 0.000 1.000 386 V HN 0.220 nan 8.190 nan 0.000 0.477 387 Q N 2.938 122.743 119.800 0.009 0.000 2.187 387 Q HA 0.030 4.369 4.340 -0.001 0.000 0.199 387 Q C 0.275 176.278 176.000 0.004 0.000 0.957 387 Q CA 0.906 56.712 55.803 0.005 0.000 0.857 387 Q CB 0.356 29.093 28.738 -0.001 0.000 0.929 387 Q HN 0.747 nan 8.270 nan 0.000 0.453 388 E N 0.877 121.079 120.200 0.004 0.000 3.170 388 E HA 0.107 4.457 4.350 -0.001 0.000 0.212 388 E C -2.045 174.562 176.600 0.013 0.000 1.143 388 E CA -1.372 55.030 56.400 0.003 0.000 1.139 388 E CB 0.980 30.676 29.700 -0.007 0.000 1.346 388 E HN 0.179 nan 8.360 nan 0.000 0.432 389 P HA -0.142 nan 4.420 nan 0.000 0.218 389 P C 1.472 178.787 177.300 0.025 0.000 1.149 389 P CA 0.926 64.044 63.100 0.029 0.000 0.817 389 P CB 0.303 32.019 31.700 0.027 0.000 0.785 390 G N 0.901 109.709 108.800 0.014 0.000 2.418 390 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 390 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 390 G C 1.797 176.696 174.900 -0.002 0.000 1.158 390 G CA 0.366 45.470 45.100 0.007 0.000 0.771 390 G HN 0.232 nan 8.290 nan 0.000 0.545 391 R N -0.136 120.359 120.500 -0.008 0.000 2.115 391 R HA 0.018 4.357 4.340 -0.001 0.000 0.230 391 R C 2.575 178.854 176.300 -0.035 0.000 1.111 391 R CA 0.959 57.043 56.100 -0.027 0.000 0.976 391 R CB -0.516 29.766 30.300 -0.029 0.000 0.870 391 R HN 0.333 nan 8.270 nan 0.000 0.445 392 V N 1.224 121.142 119.914 0.008 0.000 2.379 392 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 392 V C 2.314 178.436 176.094 0.047 0.000 1.044 392 V CA 1.759 64.092 62.300 0.055 0.000 1.036 392 V CB -0.413 31.487 31.823 0.128 0.000 0.664 392 V HN 0.362 nan 8.190 nan 0.000 0.453 393 E N 0.342 120.568 120.200 0.043 0.000 2.150 393 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 393 E C 2.177 178.788 176.600 0.018 0.000 0.985 393 E CA 1.203 57.633 56.400 0.050 0.000 0.814 393 E CB -0.166 29.560 29.700 0.043 0.000 0.752 393 E HN 0.574 nan 8.360 nan 0.000 0.466 394 A N 0.776 123.584 122.820 -0.020 0.000 1.930 394 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 394 A C 2.123 179.651 177.584 -0.093 0.000 1.175 394 A CA 0.774 52.785 52.037 -0.044 0.000 0.627 394 A CB -0.461 18.510 19.000 -0.050 0.000 0.815 394 A HN 0.290 nan 8.150 nan 0.000 0.443 395 L N -1.006 120.111 121.223 -0.177 0.000 2.093 395 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 395 L C 2.834 179.604 176.870 -0.168 0.000 1.085 395 L CA 1.612 56.230 54.840 -0.371 0.000 0.755 395 L CB -0.523 40.987 42.059 -0.915 0.000 0.904 395 L HN 0.546 nan 8.230 nan 0.000 0.435 396 Q N 0.078 119.892 119.800 0.023 0.000 2.050 396 Q HA -0.300 4.039 4.340 -0.001 0.000 0.202 396 Q C 2.250 178.379 176.000 0.216 0.000 0.980 396 Q CA 1.908 57.868 55.803 0.262 0.000 0.840 396 Q CB -0.057 28.822 28.738 0.236 0.000 0.898 396 Q HN 0.460 nan 8.270 nan 0.000 0.424 397 Q N -0.077 119.778 119.800 0.092 0.000 2.047 397 Q HA -0.187 4.152 4.340 -0.001 0.000 0.211 397 Q C -0.919 175.101 176.000 0.035 0.000 1.005 397 Q CA 2.407 58.247 55.803 0.061 0.000 0.866 397 Q CB -0.660 28.088 28.738 0.017 0.000 0.938 397 Q HN 0.370 nan 8.270 nan 0.000 0.414 398 P HA -0.161 nan 4.420 nan 0.000 0.218 398 P C 0.539 177.747 177.300 -0.153 0.000 1.149 398 P CA 1.430 64.435 63.100 -0.158 0.000 0.817 398 P CB -0.274 31.240 31.700 -0.310 0.000 0.785 399 Y N -0.403 119.941 120.300 0.073 0.000 2.220 399 Y HA -0.132 4.417 4.550 -0.001 0.000 0.291 399 Y C 2.582 178.547 175.900 0.109 0.000 1.129 399 Y CA 0.600 58.763 58.100 0.105 0.000 1.161 399 Y CB -1.352 37.210 38.460 0.169 0.000 0.997 399 Y HN -0.277 nan 8.280 nan 0.000 0.522 400 V N 0.293 120.368 119.914 0.268 0.000 2.287 400 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 400 V C 2.074 178.247 176.094 0.132 0.000 1.053 400 V CA 2.149 64.600 62.300 0.251 0.000 1.027 400 V CB -0.640 31.335 31.823 0.253 0.000 0.646 400 V HN 0.413 nan 8.190 nan 0.000 0.447 401 E N 0.041 120.283 120.200 0.069 0.000 2.097 401 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 401 E C 2.288 178.871 176.600 -0.027 0.000 1.000 401 E CA 1.555 57.953 56.400 -0.003 0.000 0.804 401 E CB -0.328 29.364 29.700 -0.015 0.000 0.740 401 E HN 0.621 nan 8.360 nan 0.000 0.454 402 A N 0.647 123.471 122.820 0.008 0.000 1.930 402 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 402 A C 2.071 179.681 177.584 0.043 0.000 1.175 402 A CA 0.808 52.862 52.037 0.029 0.000 0.627 402 A CB -0.341 18.688 19.000 0.049 0.000 0.815 402 A HN 0.209 nan 8.150 nan 0.000 0.443 403 L N -0.736 120.505 121.223 0.030 0.000 2.056 403 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 403 L C 2.193 178.926 176.870 -0.229 0.000 1.078 403 L CA 1.724 56.562 54.840 -0.004 0.000 0.749 403 L CB -0.706 41.430 42.059 0.128 0.000 0.901 403 L HN 0.354 nan 8.230 nan 0.000 0.433 404 L N -0.811 120.116 121.223 -0.493 0.000 1.970 404 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 404 L C 2.525 179.202 176.870 -0.321 0.000 1.071 404 L CA 2.251 56.634 54.840 -0.762 0.000 0.751 404 L CB -1.242 40.467 42.059 -0.584 0.000 0.889 404 L HN 0.314 nan 8.230 nan 0.000 0.432 405 S N -1.289 114.315 115.700 -0.159 0.000 2.372 405 S HA -0.315 4.155 4.470 -0.001 0.000 0.227 405 S C 1.893 176.474 174.600 -0.032 0.000 1.044 405 S CA 1.979 60.135 58.200 -0.074 0.000 1.050 405 S CB -0.897 62.286 63.200 -0.029 0.000 0.901 405 S HN 0.660 nan 8.310 nan 0.000 0.447 406 Y N 2.444 122.681 120.300 -0.105 0.000 2.181 406 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 406 Y C 2.864 178.727 175.900 -0.061 0.000 1.146 406 Y CA 1.840 59.905 58.100 -0.059 0.000 1.164 406 Y CB -0.602 37.842 38.460 -0.027 0.000 0.982 406 Y HN 0.435 nan 8.280 nan 0.000 0.515 407 T N -1.932 112.686 114.554 0.106 0.000 2.985 407 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 407 T C 1.998 176.680 174.700 -0.030 0.000 1.076 407 T CA 0.818 62.956 62.100 0.062 0.000 1.135 407 T CB -0.313 68.599 68.868 0.073 0.000 0.890 407 T HN 0.274 nan 8.240 nan 0.000 0.480 408 R N 0.488 120.944 120.500 -0.074 0.000 2.070 408 R HA 0.035 4.374 4.340 -0.001 0.000 0.233 408 R C 2.393 178.646 176.300 -0.078 0.000 1.137 408 R CA 1.619 57.678 56.100 -0.069 0.000 0.945 408 R CB -0.519 29.735 30.300 -0.077 0.000 0.845 408 R HN 0.426 nan 8.270 nan 0.000 0.430 409 I N 0.778 121.278 120.570 -0.118 0.000 2.113 409 I HA -0.320 3.850 4.170 -0.001 0.000 0.238 409 I C 2.636 178.657 176.117 -0.160 0.000 1.070 409 I CA 1.460 62.675 61.300 -0.143 0.000 1.332 409 I CB -0.301 37.588 38.000 -0.186 0.000 1.044 409 I HN 0.161 nan 8.210 nan 0.000 0.402 410 K N 0.878 121.135 120.400 -0.238 0.000 2.001 410 K HA -0.154 4.165 4.320 -0.001 0.000 0.214 410 K C 0.271 176.821 176.600 -0.084 0.000 1.050 410 K CA 1.421 57.593 56.287 -0.193 0.000 0.934 410 K CB 0.138 32.518 32.500 -0.200 0.000 0.718 410 K HN 0.110 nan 8.250 nan 0.000 0.443 411 R N 0.480 120.949 120.500 -0.051 0.000 2.402 411 R HA 0.183 4.522 4.340 -0.001 0.000 0.290 411 R C -2.293 173.995 176.300 -0.021 0.000 1.321 411 R CA -1.724 54.363 56.100 -0.022 0.000 1.283 411 R CB 1.269 31.571 30.300 0.003 0.000 1.111 411 R HN 0.240 nan 8.270 nan 0.000 0.578 412 P HA -0.097 nan 4.420 nan 0.000 0.219 412 P C 0.389 177.683 177.300 -0.010 0.000 1.150 412 P CA 1.016 64.102 63.100 -0.024 0.000 0.814 412 P CB 0.508 32.191 31.700 -0.028 0.000 0.787 413 Q N -0.446 119.350 119.800 -0.006 0.000 2.225 413 Q HA 0.163 4.502 4.340 -0.001 0.000 0.259 413 Q C -0.502 175.501 176.000 0.005 0.000 0.872 413 Q CA 0.026 55.829 55.803 -0.001 0.000 1.042 413 Q CB -0.005 28.731 28.738 -0.003 0.000 1.142 413 Q HN 0.014 nan 8.270 nan 0.000 0.463 414 D N -0.384 120.023 120.400 0.011 0.000 2.364 414 D HA 0.113 4.752 4.640 -0.001 0.000 0.251 414 D C 0.129 176.451 176.300 0.036 0.000 1.282 414 D CA -0.092 53.920 54.000 0.020 0.000 0.927 414 D CB 0.752 41.563 40.800 0.018 0.000 1.267 414 D HN -0.002 nan 8.370 nan 0.000 0.531 415 Q N 1.548 121.370 119.800 0.037 0.000 2.311 415 Q HA 0.146 4.485 4.340 -0.001 0.000 0.203 415 Q C 1.557 177.603 176.000 0.077 0.000 0.954 415 Q CA 0.652 56.488 55.803 0.056 0.000 0.885 415 Q CB 0.680 29.444 28.738 0.043 0.000 0.963 415 Q HN 0.535 nan 8.270 nan 0.000 0.471 416 L N 0.253 121.507 121.223 0.053 0.000 2.509 416 L HA 0.021 4.360 4.340 -0.001 0.000 0.222 416 L C 2.344 179.244 176.870 0.049 0.000 1.123 416 L CA 0.230 55.096 54.840 0.044 0.000 0.856 416 L CB -0.263 41.808 42.059 0.019 0.000 0.985 416 L HN 0.227 nan 8.230 nan 0.000 0.456 417 R N 0.796 121.337 120.500 0.068 0.000 2.115 417 R HA -0.288 4.051 4.340 -0.001 0.000 0.239 417 R C 2.335 178.708 176.300 0.123 0.000 1.133 417 R CA 2.306 58.451 56.100 0.076 0.000 0.935 417 R CB -0.593 29.756 30.300 0.082 0.000 0.853 417 R HN 0.201 nan 8.270 nan 0.000 0.433 418 F N 1.669 121.622 119.950 0.006 0.000 2.075 418 F HA 0.042 4.568 4.527 -0.002 0.000 0.297 418 F C -1.128 174.676 175.800 0.007 0.000 1.113 418 F CA 0.695 58.702 58.000 0.011 0.000 1.218 418 F CB -1.133 37.883 39.000 0.026 0.000 0.984 418 F HN 0.073 nan 8.300 nan 0.000 0.472 419 P HA -0.209 nan 4.420 nan 0.000 0.216 419 P C 1.554 178.748 177.300 -0.176 0.000 1.154 419 P CA 2.190 65.145 63.100 -0.242 0.000 0.865 419 P CB -0.222 31.427 31.700 -0.085 0.000 0.789 420 R N -1.347 119.097 120.500 -0.093 0.000 2.096 420 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 420 R C 2.426 178.674 176.300 -0.088 0.000 1.127 420 R CA 1.467 57.524 56.100 -0.071 0.000 0.968 420 R CB -0.647 29.625 30.300 -0.046 0.000 0.861 420 R HN 0.266 nan 8.270 nan 0.000 0.440 421 M N 0.378 119.919 119.600 -0.098 0.000 2.086 421 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 421 M C 2.237 178.471 176.300 -0.110 0.000 1.067 421 M CA 1.656 56.901 55.300 -0.092 0.000 1.116 421 M CB -0.256 32.321 32.600 -0.038 0.000 1.348 421 M HN 0.127 nan 8.290 nan 0.000 0.407 422 L N -0.370 120.727 121.223 -0.211 0.000 2.042 422 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 422 L C 2.616 179.427 176.870 -0.098 0.000 1.076 422 L CA 0.967 55.694 54.840 -0.188 0.000 0.749 422 L CB -0.692 41.169 42.059 -0.330 0.000 0.893 422 L HN 0.414 nan 8.230 nan 0.000 0.432 423 M N -0.482 119.062 119.600 -0.093 0.000 2.267 423 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 423 M C 2.089 178.391 176.300 0.004 0.000 1.063 423 M CA 1.387 56.660 55.300 -0.044 0.000 1.090 423 M CB -0.763 31.811 32.600 -0.043 0.000 1.392 423 M HN 0.189 nan 8.290 nan 0.000 0.422 424 K N 0.725 121.139 120.400 0.023 0.000 2.148 424 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 424 K C 2.024 178.695 176.600 0.118 0.000 1.050 424 K CA 0.833 57.197 56.287 0.129 0.000 0.942 424 K CB -0.611 31.973 32.500 0.140 0.000 0.724 424 K HN 0.419 nan 8.250 nan 0.000 0.446 425 L N 0.727 121.980 121.223 0.049 0.000 2.081 425 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 425 L C 2.368 179.242 176.870 0.006 0.000 1.080 425 L CA 0.926 55.781 54.840 0.025 0.000 0.754 425 L CB -0.834 41.233 42.059 0.012 0.000 0.893 425 L HN -0.117 nan 8.230 nan 0.000 0.433 426 V N -0.980 118.937 119.914 0.005 0.000 2.295 426 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 426 V C 2.599 178.689 176.094 -0.007 0.000 1.049 426 V CA 2.065 64.364 62.300 -0.002 0.000 1.024 426 V CB -0.526 31.296 31.823 -0.002 0.000 0.648 426 V HN 0.361 nan 8.190 nan 0.000 0.447 427 S N -0.006 115.700 115.700 0.011 0.000 2.359 427 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 427 S C 1.911 176.442 174.600 -0.115 0.000 1.035 427 S CA 1.595 59.791 58.200 -0.006 0.000 1.018 427 S CB -0.437 62.828 63.200 0.109 0.000 0.876 427 S HN 0.468 nan 8.310 nan 0.000 0.448 428 L N 0.859 121.986 121.223 -0.159 0.000 2.187 428 L HA -0.134 4.206 4.340 -0.001 0.000 0.213 428 L C 2.683 179.476 176.870 -0.128 0.000 1.100 428 L CA 0.888 55.586 54.840 -0.236 0.000 0.765 428 L CB -0.361 41.598 42.059 -0.166 0.000 0.904 428 L HN 0.161 nan 8.230 nan 0.000 0.437 429 R N -0.671 119.788 120.500 -0.068 0.000 2.062 429 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 429 R C 2.284 178.563 176.300 -0.036 0.000 1.128 429 R CA 1.522 57.600 56.100 -0.036 0.000 0.960 429 R CB -1.276 29.014 30.300 -0.017 0.000 0.855 429 R HN 0.223 nan 8.270 nan 0.000 0.432 430 T N 2.106 116.638 114.554 -0.038 0.000 2.720 430 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 430 T C 1.711 176.394 174.700 -0.029 0.000 1.037 430 T CA 0.839 62.922 62.100 -0.028 0.000 1.144 430 T CB -0.128 68.728 68.868 -0.020 0.000 0.864 430 T HN -0.056 nan 8.240 nan 0.000 0.444 431 L N 1.073 122.259 121.223 -0.062 0.000 2.083 431 L HA 0.020 4.360 4.340 -0.001 0.000 0.209 431 L C 2.711 179.586 176.870 0.008 0.000 1.083 431 L CA 1.393 56.206 54.840 -0.046 0.000 0.752 431 L CB -1.474 40.469 42.059 -0.193 0.000 0.899 431 L HN 0.227 nan 8.230 nan 0.000 0.433 432 S N -1.210 114.471 115.700 -0.032 0.000 2.370 432 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 432 S C 2.172 176.765 174.600 -0.013 0.000 1.033 432 S CA 1.775 59.965 58.200 -0.017 0.000 1.011 432 S CB -0.037 63.154 63.200 -0.016 0.000 0.852 432 S HN 0.546 nan 8.310 nan 0.000 0.457 433 S N 0.701 116.386 115.700 -0.024 0.000 2.368 433 S HA -0.034 4.435 4.470 -0.001 0.000 0.224 433 S C 1.881 176.437 174.600 -0.074 0.000 1.029 433 S CA 1.237 59.409 58.200 -0.048 0.000 0.988 433 S CB -0.478 62.698 63.200 -0.040 0.000 0.838 433 S HN 0.429 nan 8.310 nan 0.000 0.462 434 V N 1.993 121.889 119.914 -0.031 0.000 2.490 434 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 434 V C 2.342 178.322 176.094 -0.190 0.000 1.061 434 V CA 1.814 64.103 62.300 -0.019 0.000 1.064 434 V CB -0.817 31.084 31.823 0.130 0.000 0.670 434 V HN 0.651 nan 8.190 nan 0.000 0.461 435 H N -0.230 118.638 119.070 -0.338 0.000 2.395 435 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 435 H C 2.400 177.400 175.328 -0.548 0.000 1.070 435 H CA 1.616 57.215 56.048 -0.747 0.000 1.356 435 H CB 0.246 29.682 29.762 -0.544 0.000 1.401 435 H HN 0.415 nan 8.280 nan 0.000 0.524 436 S N 0.495 115.933 115.700 -0.437 0.000 2.399 436 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 436 S C 1.885 176.326 174.600 -0.264 0.000 1.022 436 S CA 1.198 59.196 58.200 -0.336 0.000 0.983 436 S CB -0.056 63.056 63.200 -0.147 0.000 0.803 436 S HN 0.561 nan 8.310 nan 0.000 0.480 437 E N 0.597 120.645 120.200 -0.254 0.000 2.106 437 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 437 E C 2.175 178.689 176.600 -0.143 0.000 0.984 437 E CA 0.908 57.199 56.400 -0.181 0.000 0.806 437 E CB -0.104 29.502 29.700 -0.157 0.000 0.750 437 E HN 0.316 nan 8.360 nan 0.000 0.458 438 Q N 0.859 120.469 119.800 -0.317 0.000 2.079 438 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 438 Q C 2.056 177.927 176.000 -0.215 0.000 0.974 438 Q CA 1.320 56.945 55.803 -0.297 0.000 0.840 438 Q CB -0.156 28.214 28.738 -0.614 0.000 0.898 438 Q HN 0.111 nan 8.270 nan 0.000 0.430 439 V N 0.484 120.207 119.914 -0.317 0.000 2.295 439 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 439 V C 2.051 178.145 176.094 -0.000 0.000 1.049 439 V CA 1.987 64.198 62.300 -0.148 0.000 1.024 439 V CB -0.773 30.938 31.823 -0.186 0.000 0.648 439 V HN 0.507 nan 8.190 nan 0.000 0.447 440 F N 1.145 121.016 119.950 -0.131 0.000 2.216 440 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 440 F C 2.211 177.966 175.800 -0.074 0.000 1.085 440 F CA 1.301 59.252 58.000 -0.081 0.000 1.326 440 F CB -0.190 38.762 39.000 -0.079 0.000 1.027 440 F HN 0.084 nan 8.300 nan 0.000 0.497 441 A N 0.621 123.560 122.820 0.199 0.000 1.929 441 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 441 A C 2.170 179.730 177.584 -0.040 0.000 1.176 441 A CA 1.434 53.530 52.037 0.097 0.000 0.628 441 A CB -0.977 18.068 19.000 0.075 0.000 0.816 441 A HN 0.489 nan 8.150 nan 0.000 0.444 442 L N -0.998 120.183 121.223 -0.070 0.000 2.056 442 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 442 L C 2.793 179.570 176.870 -0.155 0.000 1.078 442 L CA 0.985 55.739 54.840 -0.143 0.000 0.749 442 L CB -0.474 41.500 42.059 -0.141 0.000 0.901 442 L HN 0.288 nan 8.230 nan 0.000 0.433 443 R N -0.081 120.335 120.500 -0.139 0.000 2.133 443 R HA -0.201 4.138 4.340 -0.001 0.000 0.247 443 R C 2.168 178.359 176.300 -0.181 0.000 1.151 443 R CA 1.341 57.344 56.100 -0.161 0.000 0.971 443 R CB -0.784 29.387 30.300 -0.215 0.000 0.866 443 R HN 0.249 nan 8.270 nan 0.000 0.447 444 L N 1.224 122.326 121.223 -0.202 0.000 2.127 444 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 444 L C 1.454 178.253 176.870 -0.117 0.000 1.089 444 L CA 1.696 56.441 54.840 -0.159 0.000 0.757 444 L CB -0.399 41.586 42.059 -0.123 0.000 0.899 444 L HN 0.183 nan 8.230 nan 0.000 0.434 445 Q N 0.142 119.866 119.800 -0.126 0.000 2.399 445 Q HA 0.083 4.422 4.340 -0.001 0.000 0.307 445 Q C -0.243 175.679 176.000 -0.131 0.000 0.933 445 Q CA 0.220 55.949 55.803 -0.124 0.000 0.995 445 Q CB -0.365 28.284 28.738 -0.148 0.000 1.191 445 Q HN 0.525 nan 8.270 nan 0.000 0.426 446 D N 0.209 120.543 120.400 -0.109 0.000 2.733 446 D HA -0.234 4.405 4.640 -0.001 0.000 0.228 446 D C -0.733 175.511 176.300 -0.093 0.000 1.182 446 D CA 0.968 54.916 54.000 -0.087 0.000 0.620 446 D CB -0.831 39.932 40.800 -0.061 0.000 1.027 446 D HN 0.197 nan 8.370 nan 0.000 0.415 447 K N 0.785 121.099 120.400 -0.144 0.000 2.459 447 K HA 0.211 4.530 4.320 -0.001 0.000 0.218 447 K C -0.045 176.540 176.600 -0.025 0.000 1.067 447 K CA -0.637 55.527 56.287 -0.206 0.000 1.045 447 K CB 0.734 32.878 32.500 -0.594 0.000 1.623 447 K HN 0.268 nan 8.250 nan 0.000 0.509 448 K N 1.852 122.306 120.400 0.090 0.000 2.205 448 K HA 0.289 4.608 4.320 -0.001 0.000 0.279 448 K C 0.335 177.076 176.600 0.236 0.000 1.027 448 K CA -0.526 55.839 56.287 0.129 0.000 0.932 448 K CB 1.090 33.632 32.500 0.070 0.000 1.032 448 K HN 0.209 nan 8.250 nan 0.000 0.466 449 L N 4.848 126.202 121.223 0.219 0.000 2.514 449 L HA 0.061 4.400 4.340 -0.001 0.000 0.280 449 L C -1.542 175.395 176.870 0.112 0.000 1.223 449 L CA -1.442 53.516 54.840 0.196 0.000 0.864 449 L CB -0.212 41.972 42.059 0.209 0.000 1.118 449 L HN 0.486 nan 8.230 nan 0.000 0.494 450 P HA 0.174 nan 4.420 nan 0.000 0.274 450 P C -2.295 175.008 177.300 0.005 0.000 1.256 450 P CA -1.524 61.593 63.100 0.027 0.000 0.795 450 P CB 0.065 31.763 31.700 -0.003 0.000 1.038 451 P HA -0.111 nan 4.420 nan 0.000 0.215 451 P C 1.737 179.006 177.300 -0.051 0.000 1.157 451 P CA 1.521 64.608 63.100 -0.022 0.000 0.874 451 P CB -0.161 31.525 31.700 -0.023 0.000 0.790 452 L N -1.822 119.359 121.223 -0.071 0.000 2.141 452 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 452 L C 2.298 179.059 176.870 -0.182 0.000 1.094 452 L CA 1.149 55.922 54.840 -0.112 0.000 0.763 452 L CB -0.702 41.291 42.059 -0.111 0.000 0.908 452 L HN -0.001 nan 8.230 nan 0.000 0.437 453 L N -1.950 119.173 121.223 -0.167 0.000 2.307 453 L HA -0.028 4.311 4.340 -0.001 0.000 0.211 453 L C 2.594 179.371 176.870 -0.156 0.000 1.099 453 L CA 0.289 54.970 54.840 -0.266 0.000 0.816 453 L CB -0.254 41.764 42.059 -0.069 0.000 0.952 453 L HN 0.094 nan 8.230 nan 0.000 0.455 454 S N -0.006 115.669 115.700 -0.042 0.000 2.383 454 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 454 S C 1.771 176.358 174.600 -0.023 0.000 1.026 454 S CA 1.065 59.275 58.200 0.017 0.000 0.981 454 S CB -0.001 63.219 63.200 0.033 0.000 0.818 454 S HN 0.388 nan 8.310 nan 0.000 0.472 455 E N 0.510 120.667 120.200 -0.071 0.000 2.114 455 E HA -0.202 4.147 4.350 -0.001 0.000 0.199 455 E C 1.726 178.269 176.600 -0.095 0.000 1.008 455 E CA 1.737 58.091 56.400 -0.076 0.000 0.810 455 E CB -0.227 29.416 29.700 -0.096 0.000 0.739 455 E HN 0.602 nan 8.360 nan 0.000 0.456 456 I N -1.761 118.680 120.570 -0.215 0.000 2.585 456 I HA -0.075 4.094 4.170 -0.001 0.000 0.254 456 I C 1.427 177.509 176.117 -0.060 0.000 1.129 456 I CA 0.414 61.532 61.300 -0.303 0.000 1.455 456 I CB 0.004 37.518 38.000 -0.811 0.000 1.111 456 I HN 0.145 nan 8.210 nan 0.000 0.433 457 W N 1.425 122.764 121.300 0.064 0.000 2.870 457 W HA 0.221 4.880 4.660 -0.001 0.000 0.358 457 W C 0.044 176.595 176.519 0.053 0.000 1.043 457 W CA -0.416 56.976 57.345 0.078 0.000 1.692 457 W CB -0.078 29.462 29.460 0.133 0.000 1.100 457 W HN 0.233 nan 8.180 nan 0.000 0.557 458 D N 0.000 120.535 120.400 0.226 0.000 6.856 458 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 458 D CA 0.000 54.092 54.000 0.153 0.000 0.868 458 D CB 0.000 40.880 40.800 0.134 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683