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 3ia6_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX XXXXXXXXXE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYK 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 1.203 116.900 115.700 -0.005 0.000 2.369 208 S HA -0.296 4.174 4.470 -0.001 0.000 0.225 208 S C 1.789 176.390 174.600 0.001 0.000 1.043 208 S CA 1.933 60.129 58.200 -0.006 0.000 1.074 208 S CB -0.382 62.813 63.200 -0.008 0.000 0.962 208 S HN 0.620 nan 8.310 nan 0.000 0.433 209 A N 2.042 124.864 122.820 0.003 0.000 1.917 209 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 209 A C 1.885 179.477 177.584 0.013 0.000 1.182 209 A CA 1.884 53.926 52.037 0.008 0.000 0.633 209 A CB -0.757 18.247 19.000 0.007 0.000 0.819 209 A HN 0.442 nan 8.150 nan 0.000 0.448 210 D N -0.141 120.266 120.400 0.011 0.000 2.144 210 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 210 D C 1.975 178.288 176.300 0.022 0.000 0.978 210 D CA 1.104 55.112 54.000 0.014 0.000 0.833 210 D CB -0.205 40.601 40.800 0.009 0.000 0.961 210 D HN 0.482 nan 8.370 nan 0.000 0.470 211 L N 0.438 121.672 121.223 0.019 0.000 2.109 211 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 211 L C 2.613 179.503 176.870 0.034 0.000 1.086 211 L CA 0.789 55.644 54.840 0.025 0.000 0.760 211 L CB -0.207 41.857 42.059 0.009 0.000 0.910 211 L HN -0.107 nan 8.230 nan 0.000 0.437 212 R N 0.215 120.731 120.500 0.027 0.000 2.066 212 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 212 R C 2.499 178.832 176.300 0.055 0.000 1.131 212 R CA 1.348 57.467 56.100 0.032 0.000 0.955 212 R CB -0.540 29.773 30.300 0.021 0.000 0.851 212 R HN 0.324 nan 8.270 nan 0.000 0.432 213 A N 1.217 124.068 122.820 0.052 0.000 1.940 213 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 213 A C 2.069 179.714 177.584 0.102 0.000 1.176 213 A CA 1.161 53.239 52.037 0.067 0.000 0.631 213 A CB -0.441 18.584 19.000 0.042 0.000 0.814 213 A HN 0.243 nan 8.150 nan 0.000 0.446 214 L N -0.341 120.937 121.223 0.093 0.000 2.056 214 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 214 L C 2.657 179.629 176.870 0.171 0.000 1.078 214 L CA 2.087 57.008 54.840 0.135 0.000 0.749 214 L CB -0.895 41.224 42.059 0.100 0.000 0.901 214 L HN 0.334 nan 8.230 nan 0.000 0.433 215 A N -0.447 122.448 122.820 0.126 0.000 1.883 215 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 215 A C 2.357 180.038 177.584 0.162 0.000 1.186 215 A CA 2.130 54.239 52.037 0.121 0.000 0.624 215 A CB -0.549 18.492 19.000 0.068 0.000 0.822 215 A HN 0.511 nan 8.150 nan 0.000 0.444 216 K N -1.562 118.935 120.400 0.162 0.000 2.026 216 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 216 K C 2.116 178.847 176.600 0.219 0.000 1.048 216 K CA 1.705 58.110 56.287 0.197 0.000 0.929 216 K CB -0.381 32.210 32.500 0.151 0.000 0.713 216 K HN 0.771 nan 8.250 nan 0.000 0.439 217 H N 1.068 120.212 119.070 0.122 0.000 2.352 217 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 217 H C 1.799 177.218 175.328 0.152 0.000 1.097 217 H CA 1.616 57.728 56.048 0.107 0.000 1.311 217 H CB -0.164 29.640 29.762 0.071 0.000 1.377 217 H HN 0.052 nan 8.280 nan 0.000 0.504 218 L N -0.994 120.252 121.223 0.039 0.000 2.109 218 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 218 L C 2.234 179.275 176.870 0.284 0.000 1.086 218 L CA 1.090 55.995 54.840 0.109 0.000 0.760 218 L CB -0.587 41.612 42.059 0.234 0.000 0.910 218 L HN 0.305 nan 8.230 nan 0.000 0.437 219 Y N 1.290 121.650 120.300 0.100 0.000 2.128 219 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 219 Y C 2.285 178.274 175.900 0.149 0.000 1.154 219 Y CA 1.784 59.938 58.100 0.090 0.000 1.149 219 Y CB -0.536 37.948 38.460 0.039 0.000 0.976 219 Y HN 0.300 nan 8.280 nan 0.000 0.505 220 D N -1.006 119.403 120.400 0.016 0.000 2.104 220 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 220 D C 2.042 178.311 176.300 -0.051 0.000 0.994 220 D CA 2.121 56.071 54.000 -0.084 0.000 0.830 220 D CB -0.092 40.701 40.800 -0.012 0.000 0.959 220 D HN 0.365 nan 8.370 nan 0.000 0.452 221 S N -1.271 114.423 115.700 -0.010 0.000 2.406 221 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 221 S C 1.666 176.377 174.600 0.185 0.000 1.020 221 S CA 0.529 58.752 58.200 0.039 0.000 0.965 221 S CB -0.610 62.556 63.200 -0.058 0.000 0.798 221 S HN 0.442 nan 8.310 nan 0.000 0.488 222 Y N 2.758 123.144 120.300 0.144 0.000 2.097 222 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 222 Y C 1.953 177.865 175.900 0.019 0.000 1.152 222 Y CA 1.358 59.479 58.100 0.035 0.000 1.136 222 Y CB -0.390 38.121 38.460 0.085 0.000 0.975 222 Y HN 0.072 nan 8.280 nan 0.000 0.498 223 I N 0.975 121.604 120.570 0.098 0.000 2.194 223 I HA -0.321 3.849 4.170 -0.001 0.000 0.246 223 I C 2.117 178.174 176.117 -0.100 0.000 1.093 223 I CA 1.646 62.917 61.300 -0.049 0.000 1.355 223 I CB -1.330 36.559 38.000 -0.184 0.000 1.046 223 I HN 0.301 nan 8.210 nan 0.000 0.413 224 K N -0.013 120.325 120.400 -0.103 0.000 2.217 224 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 224 K C 2.117 178.604 176.600 -0.188 0.000 1.051 224 K CA 1.178 57.396 56.287 -0.115 0.000 0.952 224 K CB -0.041 32.409 32.500 -0.083 0.000 0.736 224 K HN 0.176 nan 8.250 nan 0.000 0.453 225 S N -0.007 115.500 115.700 -0.322 0.000 2.470 225 S HA 0.131 4.600 4.470 -0.001 0.000 0.222 225 S C -0.062 174.104 174.600 -0.724 0.000 1.024 225 S CA 0.281 58.132 58.200 -0.582 0.000 0.931 225 S CB 0.204 62.902 63.200 -0.838 0.000 0.791 225 S HN 0.062 nan 8.310 nan 0.000 0.513 226 F N 2.221 121.989 119.950 -0.303 0.000 2.366 226 F HA 0.407 4.934 4.527 -0.001 0.000 0.366 226 F C -1.893 173.769 175.800 -0.230 0.000 1.096 226 F CA -2.541 55.260 58.000 -0.332 0.000 1.060 226 F CB 1.258 39.898 39.000 -0.599 0.000 1.282 226 F HN -0.064 nan 8.300 nan 0.000 0.450 227 P HA -0.067 nan 4.420 nan 0.000 0.225 227 P C 0.243 177.553 177.300 0.017 0.000 1.156 227 P CA 0.750 63.847 63.100 -0.006 0.000 0.787 227 P CB 0.762 32.455 31.700 -0.013 0.000 0.802 228 L N 1.754 122.994 121.223 0.028 0.000 2.297 228 L HA 0.329 4.668 4.340 -0.001 0.000 0.277 228 L C 0.265 177.154 176.870 0.032 0.000 1.040 228 L CA -0.615 54.246 54.840 0.035 0.000 0.867 228 L CB 0.179 42.261 42.059 0.039 0.000 1.244 228 L HN -0.111 nan 8.230 nan 0.000 0.433 229 T N 0.161 114.752 114.554 0.062 0.000 2.824 229 T HA 0.239 4.589 4.350 -0.001 0.000 0.277 229 T C 1.054 175.830 174.700 0.127 0.000 0.975 229 T CA -0.296 61.875 62.100 0.118 0.000 0.966 229 T CB 1.033 70.016 68.868 0.193 0.000 1.054 229 T HN 0.608 nan 8.240 nan 0.000 0.533 230 K N 0.122 120.626 120.400 0.173 0.000 2.057 230 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 230 K C 2.494 179.162 176.600 0.113 0.000 1.050 230 K CA 1.089 57.458 56.287 0.136 0.000 0.935 230 K CB -0.868 31.717 32.500 0.142 0.000 0.715 230 K HN 0.706 nan 8.250 nan 0.000 0.439 231 A N 1.707 124.603 122.820 0.126 0.000 1.917 231 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 231 A C 2.057 179.689 177.584 0.081 0.000 1.182 231 A CA 2.094 54.190 52.037 0.099 0.000 0.633 231 A CB -0.523 18.548 19.000 0.117 0.000 0.819 231 A HN 0.418 nan 8.150 nan 0.000 0.448 232 K N -0.585 119.867 120.400 0.086 0.000 2.031 232 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 232 K C 2.187 178.827 176.600 0.065 0.000 1.049 232 K CA 1.136 57.464 56.287 0.068 0.000 0.939 232 K CB -0.368 32.171 32.500 0.066 0.000 0.717 232 K HN 0.330 nan 8.250 nan 0.000 0.438 233 A N 1.813 124.679 122.820 0.076 0.000 1.892 233 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 233 A C 2.081 179.706 177.584 0.069 0.000 1.188 233 A CA 1.471 53.557 52.037 0.082 0.000 0.631 233 A CB -0.516 18.541 19.000 0.096 0.000 0.822 233 A HN 0.249 nan 8.150 nan 0.000 0.447 234 R N -0.466 120.071 120.500 0.062 0.000 2.075 234 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 234 R C 2.448 178.763 176.300 0.025 0.000 1.126 234 R CA 1.391 57.517 56.100 0.043 0.000 0.963 234 R CB -1.304 29.022 30.300 0.042 0.000 0.858 234 R HN 0.540 nan 8.270 nan 0.000 0.435 235 A N 1.327 124.165 122.820 0.030 0.000 1.908 235 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 235 A C 2.321 179.911 177.584 0.010 0.000 1.181 235 A CA 1.355 53.404 52.037 0.020 0.000 0.627 235 A CB -0.523 18.494 19.000 0.028 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 I N -0.661 119.919 120.570 0.017 0.000 2.252 236 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 236 I C 2.263 178.359 176.117 -0.036 0.000 1.102 236 I CA 0.982 62.286 61.300 0.006 0.000 1.385 236 I CB -0.273 37.747 38.000 0.034 0.000 1.064 236 I HN 0.258 nan 8.210 nan 0.000 0.414 237 L N 0.183 121.384 121.223 -0.037 0.000 2.217 237 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 237 L C 2.423 179.234 176.870 -0.099 0.000 1.107 237 L CA 1.623 56.402 54.840 -0.100 0.000 0.783 237 L CB -0.641 41.391 42.059 -0.046 0.000 0.919 237 L HN 0.419 nan 8.230 nan 0.000 0.442 238 T N -4.640 109.883 114.554 -0.052 0.000 3.040 238 T HA 0.288 4.637 4.350 -0.001 0.000 0.250 238 T C 1.303 175.977 174.700 -0.043 0.000 1.058 238 T CA 0.398 62.471 62.100 -0.045 0.000 0.988 238 T CB 0.781 69.636 68.868 -0.023 0.000 0.993 238 T HN 0.380 nan 8.240 nan 0.000 0.519 239 G N 1.654 110.428 108.800 -0.042 0.000 2.130 239 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 239 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 239 G C -0.123 174.766 174.900 -0.019 0.000 0.999 239 G CA -0.325 44.754 45.100 -0.034 0.000 0.686 239 G HN 0.614 nan 8.290 nan 0.000 0.515 240 K N 0.389 120.783 120.400 -0.011 0.000 2.355 240 K HA 0.348 4.667 4.320 -0.001 0.000 0.270 240 K C 1.923 178.524 176.600 0.001 0.000 1.003 240 K CA 0.524 56.810 56.287 -0.002 0.000 0.957 240 K CB 0.676 33.179 32.500 0.004 0.000 0.939 240 K HN 0.345 nan 8.250 nan 0.000 0.482 241 T N -2.485 112.071 114.554 0.003 0.000 3.085 241 T HA -0.101 4.249 4.350 -0.001 0.000 0.263 241 T C 1.728 176.433 174.700 0.009 0.000 1.127 241 T CA 1.158 63.261 62.100 0.004 0.000 1.103 241 T CB -0.336 68.534 68.868 0.003 0.000 0.921 241 T HN 0.708 nan 8.240 nan 0.000 0.510 242 T N -0.982 113.579 114.554 0.011 0.000 2.881 242 T HA 0.040 4.389 4.350 -0.001 0.000 0.270 242 T C 0.182 174.892 174.700 0.018 0.000 1.068 242 T CA 0.832 62.941 62.100 0.016 0.000 1.131 242 T CB -0.375 68.504 68.868 0.020 0.000 0.871 242 T HN 0.507 nan 8.240 nan 0.000 0.479 243 D N -0.502 119.908 120.400 0.017 0.000 2.566 243 D HA 0.579 5.219 4.640 -0.001 0.000 0.254 243 D C -0.760 175.551 176.300 0.018 0.000 1.090 243 D CA -0.906 53.107 54.000 0.020 0.000 1.034 243 D CB 1.326 42.142 40.800 0.026 0.000 1.434 243 D HN -0.134 nan 8.370 nan 0.000 0.509 244 K N 0.064 120.478 120.400 0.023 0.000 2.208 244 K HA 0.575 4.895 4.320 -0.001 0.000 0.247 244 K C -0.544 176.072 176.600 0.027 0.000 0.953 244 K CA -0.754 55.548 56.287 0.024 0.000 0.837 244 K CB 1.560 34.079 32.500 0.031 0.000 1.131 244 K HN 0.559 nan 8.250 nan 0.000 0.431 245 S N 1.618 117.332 115.700 0.022 0.000 2.565 245 S HA 0.432 4.902 4.470 -0.001 0.000 0.276 245 S C -1.932 172.698 174.600 0.050 0.000 1.326 245 S CA -0.974 57.234 58.200 0.013 0.000 1.045 245 S CB 0.185 63.381 63.200 -0.007 0.000 0.918 245 S HN 0.363 nan 8.310 nan 0.000 0.505 246 P HA 0.332 nan 4.420 nan 0.000 0.279 246 P C -0.842 176.555 177.300 0.163 0.000 1.252 246 P CA -0.755 62.425 63.100 0.133 0.000 0.811 246 P CB 0.396 32.195 31.700 0.165 0.000 1.035 247 F N 1.872 121.876 119.950 0.091 0.000 2.484 247 F HA 0.222 4.749 4.527 -0.001 0.000 0.360 247 F C -0.291 175.599 175.800 0.150 0.000 1.101 247 F CA 0.055 58.112 58.000 0.096 0.000 1.251 247 F CB 0.654 39.699 39.000 0.075 0.000 1.132 247 F HN -0.013 nan 8.300 nan 0.000 0.570 248 V N 7.930 127.569 119.914 -0.458 0.000 2.370 248 V HA 0.307 4.426 4.120 -0.001 0.000 0.283 248 V C 0.014 176.061 176.094 -0.078 0.000 1.023 248 V CA -0.709 61.537 62.300 -0.090 0.000 0.857 248 V CB 1.319 33.134 31.823 -0.013 0.000 0.985 248 V HN 0.538 nan 8.190 nan 0.000 0.443 249 I N 6.240 126.871 120.570 0.101 0.000 2.307 249 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 249 I C 0.339 176.387 176.117 -0.116 0.000 1.021 249 I CA -0.142 61.148 61.300 -0.017 0.000 1.224 249 I CB 0.617 38.631 38.000 0.024 0.000 1.376 249 I HN 0.862 nan 8.210 nan 0.000 0.470 250 Y N 3.254 123.330 120.300 -0.372 0.000 2.476 250 Y HA 0.417 4.966 4.550 -0.001 0.000 0.261 250 Y C -0.307 175.335 175.900 -0.430 0.000 1.077 250 Y CA -0.729 57.197 58.100 -0.291 0.000 1.240 250 Y CB 0.354 38.742 38.460 -0.120 0.000 1.317 250 Y HN 0.496 nan 8.280 nan 0.000 0.540 251 D N -1.369 118.322 120.400 -1.182 0.000 2.692 251 D HA 0.159 4.798 4.640 -0.001 0.000 0.303 251 D C 0.841 176.719 176.300 -0.703 0.000 1.278 251 D CA -0.701 52.815 54.000 -0.807 0.000 0.852 251 D CB 0.347 40.849 40.800 -0.496 0.000 1.375 251 D HN -0.098 nan 8.370 nan 0.000 0.453 252 M N 0.273 119.741 119.600 -0.221 0.000 2.088 252 M HA -0.156 4.323 4.480 -0.001 0.000 0.256 252 M C 1.182 177.400 176.300 -0.136 0.000 1.071 252 M CA 1.947 57.204 55.300 -0.072 0.000 1.097 252 M CB -1.527 31.086 32.600 0.022 0.000 1.315 252 M HN 0.463 nan 8.290 nan 0.000 0.406 253 N N 0.617 119.217 118.700 -0.167 0.000 2.142 253 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 253 N C 1.833 177.278 175.510 -0.109 0.000 1.023 253 N CA 1.843 54.826 53.050 -0.112 0.000 0.852 253 N CB -0.449 37.990 38.487 -0.079 0.000 0.998 253 N HN 0.455 nan 8.380 nan 0.000 0.424 254 S N 0.320 115.873 115.700 -0.245 0.000 2.399 254 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 254 S C 1.870 176.501 174.600 0.050 0.000 1.022 254 S CA 0.540 58.696 58.200 -0.073 0.000 0.983 254 S CB -0.554 62.434 63.200 -0.354 0.000 0.803 254 S HN 0.241 nan 8.310 nan 0.000 0.480 255 L N 1.170 122.309 121.223 -0.141 0.000 2.056 255 L HA 0.155 4.495 4.340 -0.001 0.000 0.207 255 L C 2.456 179.320 176.870 -0.009 0.000 1.078 255 L CA 1.684 56.493 54.840 -0.051 0.000 0.749 255 L CB -0.736 41.285 42.059 -0.062 0.000 0.901 255 L HN 0.297 nan 8.230 nan 0.000 0.433 256 M N -1.745 117.840 119.600 -0.024 0.000 2.117 256 M HA -0.222 4.257 4.480 -0.001 0.000 0.262 256 M C 2.152 178.428 176.300 -0.041 0.000 1.065 256 M CA 1.687 56.975 55.300 -0.020 0.000 1.114 256 M CB -0.279 32.311 32.600 -0.016 0.000 1.361 256 M HN 0.286 nan 8.290 nan 0.000 0.408 257 M N -0.571 119.011 119.600 -0.031 0.000 2.229 257 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 257 M C 2.240 178.348 176.300 -0.320 0.000 1.063 257 M CA 1.556 56.804 55.300 -0.086 0.000 1.114 257 M CB -1.281 31.363 32.600 0.074 0.000 1.387 257 M HN 0.406 nan 8.290 nan 0.000 0.420 258 G N -0.185 108.445 108.800 -0.284 0.000 2.448 258 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.218 258 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.218 258 G C 0.746 175.512 174.900 -0.223 0.000 1.135 258 G CA 0.034 44.877 45.100 -0.428 0.000 0.784 258 G HN 0.476 nan 8.290 nan 0.000 0.543 259 E N 0.800 120.931 120.200 -0.116 0.000 2.467 259 E HA 0.150 4.499 4.350 -0.001 0.000 0.321 259 E C 0.032 176.586 176.600 -0.077 0.000 1.388 259 E CA -0.192 56.172 56.400 -0.061 0.000 1.508 259 E CB 0.289 29.978 29.700 -0.019 0.000 1.250 259 E HN 0.359 nan 8.360 nan 0.000 0.500 260 D N -0.060 120.275 120.400 -0.108 0.000 2.602 260 D HA 0.095 4.734 4.640 -0.001 0.000 0.284 260 D C 0.152 176.412 176.300 -0.066 0.000 1.065 260 D CA 0.402 54.348 54.000 -0.090 0.000 0.923 260 D CB 0.659 41.387 40.800 -0.121 0.000 1.373 260 D HN -0.022 nan 8.370 nan 0.000 0.492 277 V N 1.571 121.473 119.914 -0.021 0.000 2.307 277 V HA -0.074 4.045 4.120 -0.001 0.000 0.245 277 V C 1.957 178.026 176.094 -0.043 0.000 1.045 277 V CA 2.112 64.422 62.300 0.017 0.000 1.024 277 V CB -1.017 30.865 31.823 0.098 0.000 0.651 277 V HN 0.692 nan 8.190 nan 0.000 0.449 278 A N 0.849 123.580 122.820 -0.147 0.000 1.908 278 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 278 A C 2.248 179.551 177.584 -0.467 0.000 1.181 278 A CA 2.385 54.248 52.037 -0.290 0.000 0.627 278 A CB -0.761 18.007 19.000 -0.387 0.000 0.818 278 A HN 0.615 nan 8.150 nan 0.000 0.445 279 I N -1.106 119.166 120.570 -0.498 0.000 2.142 279 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 279 I C 2.822 178.909 176.117 -0.051 0.000 1.078 279 I CA 1.506 62.597 61.300 -0.349 0.000 1.343 279 I CB -0.405 37.460 38.000 -0.224 0.000 1.046 279 I HN 0.306 nan 8.210 nan 0.000 0.405 280 R N 0.591 121.082 120.500 -0.015 0.000 2.091 280 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 280 R C 2.312 178.677 176.300 0.109 0.000 1.136 280 R CA 1.509 57.647 56.100 0.062 0.000 0.959 280 R CB -0.437 29.902 30.300 0.065 0.000 0.856 280 R HN 0.384 nan 8.270 nan 0.000 0.437 281 I N -0.203 120.438 120.570 0.119 0.000 2.226 281 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 281 I C 2.195 178.458 176.117 0.242 0.000 1.100 281 I CA 1.211 62.624 61.300 0.188 0.000 1.374 281 I CB -0.263 37.854 38.000 0.194 0.000 1.057 281 I HN 0.074 nan 8.210 nan 0.000 0.413 282 F N 1.527 121.518 119.950 0.068 0.000 2.171 282 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 282 F C 2.631 178.421 175.800 -0.017 0.000 1.090 282 F CA 1.559 59.585 58.000 0.043 0.000 1.293 282 F CB -0.180 38.815 39.000 -0.009 0.000 1.013 282 F HN 0.065 nan 8.300 nan 0.000 0.486 283 Q N -0.049 119.769 119.800 0.030 0.000 2.123 283 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 283 Q C 2.578 178.496 176.000 -0.137 0.000 0.966 283 Q CA 1.234 56.951 55.803 -0.144 0.000 0.845 283 Q CB -1.236 27.477 28.738 -0.041 0.000 0.907 283 Q HN 0.543 nan 8.270 nan 0.000 0.439 284 G N 0.736 109.575 108.800 0.064 0.000 2.442 284 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 284 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 284 G C 1.633 176.583 174.900 0.083 0.000 1.141 284 G CA 1.081 46.272 45.100 0.152 0.000 0.763 284 G HN 0.384 nan 8.290 nan 0.000 0.554 285 C N 0.034 119.339 119.300 0.010 0.000 2.440 285 C HA -0.025 4.434 4.460 -0.001 0.000 0.278 285 C C 2.904 177.816 174.990 -0.130 0.000 1.295 285 C CA 0.830 59.834 59.018 -0.023 0.000 1.738 285 C CB -0.907 26.836 27.740 0.006 0.000 1.987 285 C HN 0.510 nan 8.230 nan 0.000 0.492 286 Q N -0.063 119.563 119.800 -0.291 0.000 2.020 286 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 286 Q C 2.054 177.918 176.000 -0.227 0.000 0.982 286 Q CA 1.760 57.366 55.803 -0.328 0.000 0.838 286 Q CB -0.396 28.060 28.738 -0.470 0.000 0.899 286 Q HN 0.738 nan 8.270 nan 0.000 0.423 287 F N 0.309 120.220 119.950 -0.065 0.000 2.134 287 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 287 F C 2.683 178.432 175.800 -0.085 0.000 1.097 287 F CA 0.903 58.864 58.000 -0.065 0.000 1.264 287 F CB -0.064 38.929 39.000 -0.011 0.000 1.001 287 F HN 0.030 nan 8.300 nan 0.000 0.479 288 R N 0.393 120.962 120.500 0.115 0.000 2.092 288 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 288 R C 2.281 178.566 176.300 -0.026 0.000 1.119 288 R CA 1.675 57.802 56.100 0.045 0.000 0.970 288 R CB -0.893 29.438 30.300 0.051 0.000 0.864 288 R HN 0.096 nan 8.270 nan 0.000 0.440 289 S N -0.936 114.724 115.700 -0.065 0.000 2.368 289 S HA -0.042 4.428 4.470 -0.001 0.000 0.224 289 S C 1.814 176.313 174.600 -0.168 0.000 1.029 289 S CA 1.213 59.336 58.200 -0.129 0.000 0.988 289 S CB -0.250 62.882 63.200 -0.114 0.000 0.838 289 S HN 0.195 nan 8.310 nan 0.000 0.462 290 V N 1.684 121.493 119.914 -0.175 0.000 2.295 290 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 290 V C 2.507 178.512 176.094 -0.147 0.000 1.049 290 V CA 2.309 64.466 62.300 -0.237 0.000 1.024 290 V CB -0.746 30.824 31.823 -0.422 0.000 0.648 290 V HN 0.592 nan 8.190 nan 0.000 0.447 291 E N 0.005 120.157 120.200 -0.080 0.000 2.085 291 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 291 E C 2.213 178.782 176.600 -0.052 0.000 0.994 291 E CA 1.430 57.800 56.400 -0.049 0.000 0.801 291 E CB -0.234 29.457 29.700 -0.015 0.000 0.743 291 E HN 0.584 nan 8.360 nan 0.000 0.453 292 A N 0.281 123.063 122.820 -0.064 0.000 1.898 292 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 292 A C 2.393 179.935 177.584 -0.070 0.000 1.181 292 A CA 1.320 53.326 52.037 -0.051 0.000 0.620 292 A CB -0.614 18.326 19.000 -0.100 0.000 0.819 292 A HN 0.219 nan 8.150 nan 0.000 0.442 293 V N 0.155 119.985 119.914 -0.140 0.000 2.287 293 V HA -0.367 3.752 4.120 -0.001 0.000 0.248 293 V C 2.663 178.699 176.094 -0.096 0.000 1.053 293 V CA 2.394 64.602 62.300 -0.153 0.000 1.027 293 V CB -1.016 30.686 31.823 -0.201 0.000 0.646 293 V HN 0.662 nan 8.190 nan 0.000 0.447 294 Q N -0.324 119.424 119.800 -0.086 0.000 2.061 294 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 294 Q C 2.279 178.227 176.000 -0.087 0.000 0.984 294 Q CA 2.081 57.840 55.803 -0.074 0.000 0.846 294 Q CB -0.222 28.477 28.738 -0.066 0.000 0.902 294 Q HN 0.718 nan 8.270 nan 0.000 0.421 295 E N 0.517 120.666 120.200 -0.085 0.000 2.072 295 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 295 E C 1.968 178.440 176.600 -0.213 0.000 0.985 295 E CA 0.915 57.205 56.400 -0.184 0.000 0.801 295 E CB -0.091 29.535 29.700 -0.123 0.000 0.750 295 E HN 0.313 nan 8.360 nan 0.000 0.452 296 I N 1.066 121.654 120.570 0.031 0.000 2.208 296 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 296 I C 2.374 178.491 176.117 -0.000 0.000 1.097 296 I CA 1.255 62.628 61.300 0.122 0.000 1.363 296 I CB -0.420 37.637 38.000 0.095 0.000 1.051 296 I HN 0.112 nan 8.210 nan 0.000 0.413 297 T N -0.138 114.382 114.554 -0.057 0.000 2.684 297 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 297 T C 1.824 176.466 174.700 -0.097 0.000 1.036 297 T CA 1.449 63.504 62.100 -0.075 0.000 1.148 297 T CB -0.271 68.568 68.868 -0.048 0.000 0.863 297 T HN 0.397 nan 8.240 nan 0.000 0.436 298 E N -0.318 119.818 120.200 -0.108 0.000 2.085 298 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 298 E C 1.916 178.436 176.600 -0.133 0.000 0.994 298 E CA 1.129 57.456 56.400 -0.121 0.000 0.801 298 E CB -0.199 29.409 29.700 -0.153 0.000 0.743 298 E HN 0.664 nan 8.360 nan 0.000 0.453 299 Y N 0.735 120.858 120.300 -0.295 0.000 2.163 299 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 299 Y C 2.198 177.979 175.900 -0.199 0.000 1.136 299 Y CA 1.436 59.377 58.100 -0.264 0.000 1.147 299 Y CB -0.210 38.081 38.460 -0.281 0.000 0.987 299 Y HN 0.025 nan 8.280 nan 0.000 0.509 300 A N 1.033 123.630 122.820 -0.371 0.000 1.873 300 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 300 A C 2.136 179.330 177.584 -0.650 0.000 1.193 300 A CA 2.360 53.978 52.037 -0.698 0.000 0.629 300 A CB -0.732 17.748 19.000 -0.866 0.000 0.826 300 A HN 0.568 nan 8.150 nan 0.000 0.447 301 K N 0.302 120.512 120.400 -0.316 0.000 2.286 301 K HA -0.147 4.172 4.320 -0.001 0.000 0.203 301 K C 2.153 178.726 176.600 -0.046 0.000 1.045 301 K CA 1.526 57.791 56.287 -0.036 0.000 0.935 301 K CB -0.263 32.245 32.500 0.014 0.000 0.737 301 K HN 0.701 nan 8.250 nan 0.000 0.460 302 S N 0.712 116.308 115.700 -0.174 0.000 2.496 302 S HA 0.011 4.480 4.470 -0.001 0.000 0.224 302 S C 0.871 175.460 174.600 -0.018 0.000 0.996 302 S CA -0.126 58.017 58.200 -0.095 0.000 0.927 302 S CB -0.343 62.730 63.200 -0.211 0.000 0.774 302 S HN 0.120 nan 8.310 nan 0.000 0.524 303 I N 3.503 123.972 120.570 -0.169 0.000 2.581 303 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 303 I C -2.433 173.736 176.117 0.086 0.000 1.129 303 I CA -2.123 59.139 61.300 -0.063 0.000 1.397 303 I CB 0.307 38.212 38.000 -0.158 0.000 1.399 303 I HN 0.034 nan 8.210 nan 0.000 0.537 304 P HA 0.024 nan 4.420 nan 0.000 0.262 304 P C 0.869 178.214 177.300 0.074 0.000 1.199 304 P CA 0.694 63.829 63.100 0.058 0.000 0.763 304 P CB 0.616 32.320 31.700 0.006 0.000 0.790 305 G N 2.801 111.642 108.800 0.068 0.000 2.234 305 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.235 305 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.235 305 G C 0.796 175.740 174.900 0.073 0.000 0.997 305 G CA 0.163 45.295 45.100 0.055 0.000 0.623 305 G HN 0.500 nan 8.290 nan 0.000 0.514 306 F N 2.216 122.157 119.950 -0.015 0.000 2.146 306 F HA 0.026 4.553 4.527 -0.001 0.000 0.298 306 F C 2.632 178.422 175.800 -0.017 0.000 1.096 306 F CA 2.886 60.875 58.000 -0.018 0.000 1.275 306 F CB -0.118 38.863 39.000 -0.032 0.000 1.008 306 F HN 0.435 nan 8.300 nan 0.000 0.480 307 V N -1.544 118.414 119.914 0.073 0.000 3.041 307 V HA -0.101 4.018 4.120 -0.001 0.000 0.260 307 V C 1.396 177.434 176.094 -0.094 0.000 1.105 307 V CA 1.672 63.959 62.300 -0.020 0.000 1.125 307 V CB -1.046 30.826 31.823 0.081 0.000 0.730 307 V HN 0.377 nan 8.190 nan 0.000 0.479 308 N N 0.822 119.474 118.700 -0.080 0.000 2.398 308 N HA 0.234 4.973 4.740 -0.001 0.000 0.188 308 N C 0.538 175.985 175.510 -0.106 0.000 1.122 308 N CA 0.226 53.233 53.050 -0.072 0.000 0.866 308 N CB 0.218 38.682 38.487 -0.038 0.000 0.970 308 N HN 0.475 nan 8.380 nan 0.000 0.462 309 L N 0.942 122.055 121.223 -0.183 0.000 2.436 309 L HA 0.103 4.442 4.340 -0.001 0.000 0.265 309 L C 1.038 177.804 176.870 -0.174 0.000 1.168 309 L CA -0.562 54.165 54.840 -0.189 0.000 0.815 309 L CB 0.479 42.371 42.059 -0.277 0.000 1.109 309 L HN 0.020 nan 8.230 nan 0.000 0.462 310 D N 1.133 121.460 120.400 -0.122 0.000 2.648 310 D HA -0.136 4.503 4.640 -0.001 0.000 0.229 310 D C 0.813 177.042 176.300 -0.118 0.000 1.119 310 D CA 0.053 53.996 54.000 -0.095 0.000 0.850 310 D CB 0.923 41.682 40.800 -0.068 0.000 1.169 310 D HN 0.389 nan 8.370 nan 0.000 0.489 311 L N 5.766 126.936 121.223 -0.089 0.000 2.042 311 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 311 L C 1.860 178.693 176.870 -0.061 0.000 1.076 311 L CA 1.645 56.437 54.840 -0.081 0.000 0.749 311 L CB -0.636 41.395 42.059 -0.048 0.000 0.893 311 L HN 0.467 nan 8.230 nan 0.000 0.432 312 N N -0.129 118.547 118.700 -0.041 0.000 2.166 312 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 312 N C 1.360 176.862 175.510 -0.013 0.000 1.019 312 N CA 1.657 54.697 53.050 -0.017 0.000 0.856 312 N CB -0.389 38.092 38.487 -0.009 0.000 0.993 312 N HN 0.444 nan 8.380 nan 0.000 0.426 313 D N 1.116 121.490 120.400 -0.042 0.000 2.183 313 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 313 D C 2.028 178.294 176.300 -0.058 0.000 0.969 313 D CA 0.625 54.599 54.000 -0.042 0.000 0.842 313 D CB -0.159 40.601 40.800 -0.067 0.000 0.957 313 D HN 0.354 nan 8.370 nan 0.000 0.484 314 Q N 0.158 119.867 119.800 -0.151 0.000 2.030 314 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 314 Q C 2.322 178.370 176.000 0.080 0.000 0.986 314 Q CA 1.054 56.747 55.803 -0.184 0.000 0.843 314 Q CB -0.073 28.482 28.738 -0.305 0.000 0.904 314 Q HN 0.153 nan 8.270 nan 0.000 0.420 315 V N 0.578 120.519 119.914 0.046 0.000 2.287 315 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 315 V C 2.242 178.394 176.094 0.096 0.000 1.053 315 V CA 2.240 64.581 62.300 0.068 0.000 1.027 315 V CB -0.916 30.929 31.823 0.037 0.000 0.646 315 V HN 0.460 nan 8.190 nan 0.000 0.447 316 T N 0.449 115.067 114.554 0.107 0.000 2.684 316 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 316 T C 1.869 176.719 174.700 0.249 0.000 1.036 316 T CA 1.679 63.890 62.100 0.186 0.000 1.148 316 T CB -0.328 68.621 68.868 0.136 0.000 0.863 316 T HN 0.311 nan 8.240 nan 0.000 0.436 317 L N 0.184 121.520 121.223 0.189 0.000 2.083 317 L HA -0.038 4.301 4.340 -0.001 0.000 0.209 317 L C 2.482 179.470 176.870 0.196 0.000 1.083 317 L CA 1.059 56.026 54.840 0.212 0.000 0.752 317 L CB -0.561 41.661 42.059 0.272 0.000 0.899 317 L HN 0.252 nan 8.230 nan 0.000 0.433 318 L N -0.267 121.064 121.223 0.181 0.000 2.027 318 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 318 L C 2.731 179.609 176.870 0.014 0.000 1.074 318 L CA 1.190 56.081 54.840 0.085 0.000 0.745 318 L CB -0.471 41.640 42.059 0.086 0.000 0.898 318 L HN 0.233 nan 8.230 nan 0.000 0.433 319 K N -0.203 120.207 120.400 0.017 0.000 2.059 319 K HA -0.252 4.068 4.320 -0.001 0.000 0.212 319 K C 1.927 178.406 176.600 -0.202 0.000 1.050 319 K CA 2.073 58.290 56.287 -0.118 0.000 0.927 319 K CB -0.169 32.252 32.500 -0.131 0.000 0.714 319 K HN 0.251 nan 8.250 nan 0.000 0.447 320 Y N -1.333 118.968 120.300 0.002 0.000 2.497 320 Y HA 0.159 4.709 4.550 -0.001 0.000 0.265 320 Y C 2.175 178.073 175.900 -0.003 0.000 1.111 320 Y CA 0.501 58.610 58.100 0.014 0.000 1.288 320 Y CB 0.470 38.944 38.460 0.023 0.000 1.082 320 Y HN 0.182 nan 8.280 nan 0.000 0.536 321 G N -0.228 108.636 108.800 0.106 0.000 2.492 321 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.214 321 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.214 321 G C 1.686 176.548 174.900 -0.063 0.000 1.147 321 G CA 0.943 46.057 45.100 0.024 0.000 0.809 321 G HN 0.274 nan 8.290 nan 0.000 0.533 322 V N -0.730 119.108 119.914 -0.128 0.000 2.287 322 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 322 V C 2.317 178.191 176.094 -0.366 0.000 1.053 322 V CA 2.465 64.611 62.300 -0.256 0.000 1.027 322 V CB -1.395 30.220 31.823 -0.347 0.000 0.646 322 V HN 0.402 nan 8.190 nan 0.000 0.447 323 H N 0.819 119.724 119.070 -0.274 0.000 2.387 323 H HA -0.052 4.504 4.556 -0.001 0.000 0.299 323 H C 2.433 177.516 175.328 -0.408 0.000 1.090 323 H CA 1.978 57.766 56.048 -0.433 0.000 1.332 323 H CB -0.113 29.477 29.762 -0.286 0.000 1.386 323 H HN 0.570 nan 8.280 nan 0.000 0.516 324 E N 0.227 120.386 120.200 -0.070 0.000 2.110 324 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 324 E C 1.921 178.442 176.600 -0.132 0.000 0.988 324 E CA 1.132 57.498 56.400 -0.056 0.000 0.804 324 E CB -0.008 29.672 29.700 -0.034 0.000 0.745 324 E HN 0.517 nan 8.360 nan 0.000 0.458 325 I N 0.699 121.167 120.570 -0.169 0.000 2.286 325 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 325 I C 2.279 178.267 176.117 -0.216 0.000 1.104 325 I CA 0.836 62.035 61.300 -0.169 0.000 1.397 325 I CB -0.101 37.819 38.000 -0.134 0.000 1.072 325 I HN 0.067 nan 8.210 nan 0.000 0.417 326 I N -0.191 120.181 120.570 -0.331 0.000 2.179 326 I HA -0.320 3.850 4.170 -0.001 0.000 0.242 326 I C 2.311 178.252 176.117 -0.293 0.000 1.088 326 I CA 1.655 62.724 61.300 -0.385 0.000 1.357 326 I CB -0.346 37.314 38.000 -0.568 0.000 1.051 326 I HN 0.161 nan 8.210 nan 0.000 0.409 327 Y N 0.370 120.593 120.300 -0.128 0.000 2.314 327 Y HA -0.144 4.406 4.550 -0.001 0.000 0.293 327 Y C 2.797 178.639 175.900 -0.097 0.000 1.129 327 Y CA 0.915 58.927 58.100 -0.147 0.000 1.201 327 Y CB -1.532 36.771 38.460 -0.261 0.000 0.999 327 Y HN 0.105 nan 8.280 nan 0.000 0.541 328 T N -0.024 114.520 114.554 -0.016 0.000 2.708 328 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 328 T C 1.954 176.649 174.700 -0.009 0.000 1.037 328 T CA 1.680 63.739 62.100 -0.068 0.000 1.146 328 T CB -0.302 68.551 68.868 -0.026 0.000 0.865 328 T HN 0.277 nan 8.240 nan 0.000 0.435 329 M N 0.209 119.789 119.600 -0.033 0.000 2.349 329 M HA 0.122 4.602 4.480 -0.001 0.000 0.266 329 M C 2.131 178.428 176.300 -0.004 0.000 1.076 329 M CA 0.626 55.900 55.300 -0.043 0.000 1.126 329 M CB -0.285 32.189 32.600 -0.210 0.000 1.392 329 M HN 0.141 nan 8.290 nan 0.000 0.440 330 L N 0.908 122.136 121.223 0.008 0.000 2.131 330 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 330 L C 2.495 179.406 176.870 0.069 0.000 1.092 330 L CA 1.719 56.580 54.840 0.035 0.000 0.759 330 L CB -0.669 41.422 42.059 0.054 0.000 0.903 330 L HN 0.200 nan 8.230 nan 0.000 0.435 331 A N -1.481 121.409 122.820 0.116 0.000 1.933 331 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 331 A C 2.380 180.054 177.584 0.151 0.000 1.175 331 A CA 1.869 53.994 52.037 0.147 0.000 0.628 331 A CB -0.901 18.214 19.000 0.191 0.000 0.814 331 A HN 0.511 nan 8.150 nan 0.000 0.444 332 S N -0.243 115.544 115.700 0.146 0.000 2.419 332 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 332 S C 1.310 175.984 174.600 0.122 0.000 1.019 332 S CA 1.392 59.672 58.200 0.133 0.000 0.982 332 S CB -0.330 62.941 63.200 0.119 0.000 0.789 332 S HN 0.560 nan 8.310 nan 0.000 0.490 333 L N -0.185 121.109 121.223 0.118 0.000 2.700 333 L HA 0.381 4.720 4.340 -0.001 0.000 0.234 333 L C 0.121 177.109 176.870 0.197 0.000 1.156 333 L CA 0.005 54.929 54.840 0.140 0.000 0.946 333 L CB -0.306 41.820 42.059 0.112 0.000 1.216 333 L HN 0.222 nan 8.230 nan 0.000 0.493 334 M N 0.906 120.622 119.600 0.194 0.000 2.528 334 M HA 0.331 4.811 4.480 -0.001 0.000 0.321 334 M C -0.634 175.833 176.300 0.278 0.000 1.153 334 M CA -0.507 54.954 55.300 0.269 0.000 0.951 334 M CB 2.239 34.961 32.600 0.204 0.000 1.705 334 M HN 0.083 nan 8.290 nan 0.000 0.451 335 N N 1.036 119.946 118.700 0.350 0.000 2.966 335 N HA 0.384 5.123 4.740 -0.001 0.000 0.314 335 N C -0.032 175.625 175.510 0.246 0.000 1.397 335 N CA -0.986 52.213 53.050 0.248 0.000 0.776 335 N CB 0.363 38.961 38.487 0.185 0.000 1.576 335 N HN 0.592 nan 8.380 nan 0.000 0.592 336 K N -1.537 118.949 120.400 0.143 0.000 2.211 336 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 336 K C -0.333 176.258 176.600 -0.014 0.000 1.047 336 K CA 1.559 57.890 56.287 0.072 0.000 0.935 336 K CB -0.182 32.340 32.500 0.038 0.000 0.728 336 K HN 0.395 nan 8.250 nan 0.000 0.452 337 D N 0.384 120.825 120.400 0.067 0.000 2.389 337 D HA 0.173 4.813 4.640 -0.001 0.000 0.206 337 D C 0.756 177.067 176.300 0.018 0.000 1.055 337 D CA 0.813 54.839 54.000 0.043 0.000 0.856 337 D CB 1.197 42.078 40.800 0.135 0.000 0.957 337 D HN 0.468 nan 8.370 nan 0.000 0.509 338 G N -0.725 108.144 108.800 0.116 0.000 2.335 338 G HA2 0.354 4.313 3.960 -0.001 0.000 0.291 338 G HA3 0.354 4.313 3.960 -0.001 0.000 0.291 338 G C -2.039 172.928 174.900 0.111 0.000 1.261 338 G CA -0.284 44.713 45.100 -0.171 0.000 0.871 338 G HN 0.034 nan 8.290 nan 0.000 0.491 339 V N 0.327 120.043 119.914 -0.330 0.000 2.760 339 V HA 0.666 4.785 4.120 -0.001 0.000 0.309 339 V C -0.361 175.742 176.094 0.015 0.000 1.077 339 V CA -0.822 61.498 62.300 0.034 0.000 0.910 339 V CB 1.526 33.388 31.823 0.065 0.000 1.008 339 V HN 0.796 nan 8.190 nan 0.000 0.424 340 L N 6.914 128.302 121.223 0.274 0.000 2.456 340 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 340 L C 0.067 177.034 176.870 0.163 0.000 1.189 340 L CA 0.292 55.304 54.840 0.286 0.000 0.846 340 L CB 0.813 43.026 42.059 0.257 0.000 1.111 340 L HN 0.702 nan 8.230 nan 0.000 0.475 341 I N -0.744 119.922 120.570 0.161 0.000 3.042 341 I HA 0.511 4.681 4.170 -0.001 0.000 0.310 341 I C 0.312 176.500 176.117 0.119 0.000 1.117 341 I CA -0.923 60.452 61.300 0.126 0.000 1.003 341 I CB 2.008 40.084 38.000 0.127 0.000 1.228 341 I HN 0.580 nan 8.210 nan 0.000 0.443 342 S N 3.275 119.033 115.700 0.097 0.000 3.608 342 S HA -0.226 4.243 4.470 -0.001 0.000 0.382 342 S C 0.667 175.310 174.600 0.072 0.000 0.945 342 S CA 1.463 59.710 58.200 0.079 0.000 1.256 342 S CB -1.483 61.766 63.200 0.081 0.000 0.913 342 S HN 1.691 nan 8.310 nan 0.000 0.518 343 E N -0.705 119.534 120.200 0.065 0.000 2.403 343 E HA -0.281 4.069 4.350 -0.001 0.000 0.241 343 E C 0.982 177.626 176.600 0.072 0.000 1.201 343 E CA 1.340 57.775 56.400 0.058 0.000 0.721 343 E CB -2.352 27.371 29.700 0.040 0.000 1.245 343 E HN 2.294 nan 8.360 nan 0.000 0.392 344 G N 0.096 108.954 108.800 0.097 0.000 2.179 344 G HA2 -0.427 3.533 3.960 -0.001 0.000 0.260 344 G HA3 -0.427 3.533 3.960 -0.001 0.000 0.260 344 G C 0.729 175.701 174.900 0.120 0.000 0.977 344 G CA 0.622 45.790 45.100 0.114 0.000 0.641 344 G HN 0.473 nan 8.290 nan 0.000 0.533 345 Q N -0.199 119.669 119.800 0.113 0.000 2.297 345 Q HA 0.279 4.619 4.340 -0.001 0.000 0.204 345 Q C 1.587 177.692 176.000 0.174 0.000 0.962 345 Q CA 0.976 56.850 55.803 0.118 0.000 0.879 345 Q CB 0.181 28.972 28.738 0.088 0.000 0.947 345 Q HN 0.685 nan 8.270 nan 0.000 0.462 346 G N -0.496 108.423 108.800 0.199 0.000 2.569 346 G HA2 0.550 4.509 3.960 -0.001 0.000 0.300 346 G HA3 0.550 4.509 3.960 -0.001 0.000 0.300 346 G C -1.947 173.149 174.900 0.326 0.000 1.269 346 G CA -0.574 44.686 45.100 0.266 0.000 0.959 346 G HN 0.121 nan 8.290 nan 0.000 0.478 347 F N 0.994 121.032 119.950 0.147 0.000 2.617 347 F HA 0.633 5.160 4.527 -0.001 0.000 0.325 347 F C -0.426 175.460 175.800 0.144 0.000 1.179 347 F CA -0.978 57.098 58.000 0.128 0.000 0.965 347 F CB 2.033 41.085 39.000 0.087 0.000 1.232 347 F HN 0.420 nan 8.300 nan 0.000 0.461 348 M N 6.516 125.925 119.600 -0.319 0.000 2.180 348 M HA 0.332 4.812 4.480 -0.001 0.000 0.350 348 M C -0.260 175.844 176.300 -0.327 0.000 1.125 348 M CA -0.522 54.691 55.300 -0.145 0.000 1.031 348 M CB 1.365 34.008 32.600 0.072 0.000 1.623 348 M HN 0.747 nan 8.290 nan 0.000 0.451 349 T N 1.243 115.728 114.554 -0.116 0.000 2.919 349 T HA 0.211 4.561 4.350 -0.001 0.000 0.302 349 T C 1.008 175.664 174.700 -0.073 0.000 1.031 349 T CA -0.475 61.562 62.100 -0.105 0.000 1.127 349 T CB 1.155 70.067 68.868 0.073 0.000 0.952 349 T HN 0.931 nan 8.240 nan 0.000 0.540 350 R N 1.450 121.775 120.500 -0.291 0.000 2.096 350 R HA -0.170 4.169 4.340 -0.001 0.000 0.240 350 R C 2.263 178.438 176.300 -0.209 0.000 1.139 350 R CA 2.116 57.896 56.100 -0.534 0.000 0.952 350 R CB -0.256 29.465 30.300 -0.965 0.000 0.854 350 R HN 0.904 nan 8.270 nan 0.000 0.436 351 E N -0.658 119.482 120.200 -0.100 0.000 2.077 351 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 351 E C 1.731 178.372 176.600 0.069 0.000 0.989 351 E CA 1.302 57.695 56.400 -0.011 0.000 0.800 351 E CB -0.206 29.510 29.700 0.028 0.000 0.746 351 E HN 0.305 nan 8.360 nan 0.000 0.452 352 F N 1.315 121.253 119.950 -0.019 0.000 2.171 352 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 352 F C 1.831 177.631 175.800 -0.000 0.000 1.090 352 F CA 1.131 59.133 58.000 0.004 0.000 1.293 352 F CB -0.167 38.843 39.000 0.018 0.000 1.013 352 F HN -0.071 nan 8.300 nan 0.000 0.486 353 L N -0.042 121.093 121.223 -0.146 0.000 2.093 353 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 353 L C 2.399 179.147 176.870 -0.202 0.000 1.085 353 L CA 1.384 56.087 54.840 -0.229 0.000 0.755 353 L CB -0.588 41.435 42.059 -0.061 0.000 0.904 353 L HN 0.016 nan 8.230 nan 0.000 0.435 354 K N -0.292 120.033 120.400 -0.125 0.000 2.211 354 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 354 K C 2.127 178.678 176.600 -0.082 0.000 1.050 354 K CA 1.433 57.668 56.287 -0.086 0.000 0.945 354 K CB -0.069 32.398 32.500 -0.055 0.000 0.732 354 K HN 0.326 nan 8.250 nan 0.000 0.451 355 S N 0.473 116.107 115.700 -0.110 0.000 2.607 355 S HA 0.058 4.528 4.470 -0.001 0.000 0.224 355 S C 0.716 175.255 174.600 -0.102 0.000 0.969 355 S CA -0.180 57.974 58.200 -0.077 0.000 0.927 355 S CB -0.385 62.800 63.200 -0.025 0.000 0.772 355 S HN 0.069 nan 8.310 nan 0.000 0.533 356 L N 1.862 122.994 121.223 -0.150 0.000 2.473 356 L HA 0.287 4.626 4.340 -0.001 0.000 0.268 356 L C 1.074 177.956 176.870 0.020 0.000 1.215 356 L CA -0.718 54.065 54.840 -0.095 0.000 0.823 356 L CB 0.230 42.243 42.059 -0.077 0.000 1.099 356 L HN 0.274 nan 8.230 nan 0.000 0.483 357 R N 1.625 122.163 120.500 0.064 0.000 2.538 357 R HA -0.118 4.222 4.340 -0.001 0.000 0.273 357 R C 1.151 177.533 176.300 0.137 0.000 0.967 357 R CA 0.351 56.516 56.100 0.109 0.000 1.101 357 R CB 0.347 30.733 30.300 0.142 0.000 0.908 357 R HN 0.539 nan 8.270 nan 0.000 0.411 358 K N 3.450 123.885 120.400 0.059 0.000 2.117 358 K HA -0.198 4.122 4.320 -0.001 0.000 0.215 358 K C -0.828 175.745 176.600 -0.045 0.000 1.053 358 K CA 2.239 58.530 56.287 0.006 0.000 0.935 358 K CB -0.596 31.895 32.500 -0.015 0.000 0.719 358 K HN 0.643 nan 8.250 nan 0.000 0.460 359 P HA -0.025 nan 4.420 nan 0.000 0.249 359 P C 0.332 177.318 177.300 -0.524 0.000 1.229 359 P CA 0.881 63.761 63.100 -0.368 0.000 0.788 359 P CB 0.109 31.474 31.700 -0.558 0.000 1.072 360 F N -1.094 118.870 119.950 0.023 0.000 2.784 360 F HA 0.380 4.907 4.527 -0.001 0.000 0.323 360 F C 2.174 178.071 175.800 0.161 0.000 1.085 360 F CA 0.042 58.148 58.000 0.177 0.000 1.196 360 F CB -0.295 38.770 39.000 0.108 0.000 1.053 360 F HN -0.110 nan 8.300 nan 0.000 0.578 361 G N -0.825 108.071 108.800 0.160 0.000 3.233 361 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.227 361 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.227 361 G C 0.966 175.851 174.900 -0.025 0.000 1.175 361 G CA 0.232 45.340 45.100 0.015 0.000 0.781 361 G HN 0.140 nan 8.290 nan 0.000 0.542 362 D N 0.200 120.616 120.400 0.026 0.000 2.463 362 D HA 0.015 4.654 4.640 -0.001 0.000 0.237 362 D C 2.042 178.368 176.300 0.043 0.000 1.013 362 D CA 0.040 54.053 54.000 0.022 0.000 0.910 362 D CB 0.109 40.925 40.800 0.025 0.000 1.080 362 D HN 0.420 nan 8.370 nan 0.000 0.498 363 F N 0.205 120.187 119.950 0.054 0.000 2.293 363 F HA 0.018 4.545 4.527 -0.001 0.000 0.300 363 F C 1.898 177.769 175.800 0.118 0.000 1.086 363 F CA 0.736 58.788 58.000 0.086 0.000 1.375 363 F CB -0.432 38.645 39.000 0.129 0.000 1.045 363 F HN -0.213 nan 8.300 nan 0.000 0.516 364 M N 0.619 119.971 119.600 -0.414 0.000 2.334 364 M HA 0.003 4.482 4.480 -0.001 0.000 0.266 364 M C 2.098 178.414 176.300 0.026 0.000 1.082 364 M CA 0.991 56.149 55.300 -0.237 0.000 1.141 364 M CB -0.934 31.489 32.600 -0.296 0.000 1.380 364 M HN 0.282 nan 8.290 nan 0.000 0.440 365 E N 1.357 121.612 120.200 0.091 0.000 2.058 365 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 365 E C -0.928 175.769 176.600 0.161 0.000 0.997 365 E CA 1.841 58.356 56.400 0.192 0.000 0.801 365 E CB -1.207 28.544 29.700 0.086 0.000 0.746 365 E HN 0.241 nan 8.360 nan 0.000 0.450 366 P HA -0.104 nan 4.420 nan 0.000 0.223 366 P C 0.652 177.980 177.300 0.047 0.000 1.151 366 P CA 1.263 64.397 63.100 0.057 0.000 0.787 366 P CB 0.127 31.832 31.700 0.009 0.000 0.788 367 K N -0.645 119.736 120.400 -0.033 0.000 2.057 367 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 367 K C 1.884 178.488 176.600 0.006 0.000 1.050 367 K CA 1.258 57.497 56.287 -0.078 0.000 0.935 367 K CB -1.113 31.262 32.500 -0.209 0.000 0.715 367 K HN 0.061 nan 8.250 nan 0.000 0.439 368 F N 1.613 121.608 119.950 0.075 0.000 2.102 368 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 368 F C 2.052 177.900 175.800 0.079 0.000 1.105 368 F CA 1.417 59.460 58.000 0.070 0.000 1.239 368 F CB -0.417 38.602 39.000 0.032 0.000 0.991 368 F HN 0.117 nan 8.300 nan 0.000 0.474 369 E N -0.784 119.575 120.200 0.266 0.000 2.110 369 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 369 E C 2.089 178.796 176.600 0.179 0.000 0.988 369 E CA 1.318 57.826 56.400 0.180 0.000 0.804 369 E CB -0.444 29.340 29.700 0.139 0.000 0.745 369 E HN 0.410 nan 8.360 nan 0.000 0.458 370 F N 1.554 121.543 119.950 0.064 0.000 2.113 370 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 370 F C 2.232 178.104 175.800 0.119 0.000 1.103 370 F CA 1.429 59.468 58.000 0.064 0.000 1.248 370 F CB -0.414 38.587 39.000 0.002 0.000 0.999 370 F HN -0.070 nan 8.300 nan 0.000 0.475 371 A N 0.050 122.896 122.820 0.042 0.000 1.908 371 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 371 A C 2.333 179.913 177.584 -0.007 0.000 1.181 371 A CA 2.062 54.097 52.037 -0.003 0.000 0.627 371 A CB -1.476 17.601 19.000 0.127 0.000 0.818 371 A HN 0.306 nan 8.150 nan 0.000 0.445 372 V N 0.206 120.148 119.914 0.047 0.000 2.332 372 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 372 V C 2.488 178.563 176.094 -0.031 0.000 1.055 372 V CA 2.397 64.717 62.300 0.033 0.000 1.038 372 V CB -0.564 31.297 31.823 0.063 0.000 0.651 372 V HN 0.558 nan 8.190 nan 0.000 0.450 373 K N -1.227 119.131 120.400 -0.070 0.000 2.076 373 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 373 K C 2.129 178.623 176.600 -0.177 0.000 1.051 373 K CA 1.221 57.448 56.287 -0.100 0.000 0.949 373 K CB -0.291 32.172 32.500 -0.060 0.000 0.726 373 K HN 0.412 nan 8.250 nan 0.000 0.443 374 F N 3.052 122.700 119.950 -0.504 0.000 2.134 374 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 374 F C 1.582 177.207 175.800 -0.291 0.000 1.097 374 F CA 1.518 59.197 58.000 -0.535 0.000 1.264 374 F CB -0.302 38.112 39.000 -0.975 0.000 1.001 374 F HN 0.063 nan 8.300 nan 0.000 0.479 375 N N -0.095 118.527 118.700 -0.130 0.000 2.289 375 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 375 N C 1.880 177.292 175.510 -0.162 0.000 1.016 375 N CA 0.619 53.600 53.050 -0.115 0.000 0.872 375 N CB -0.270 38.215 38.487 -0.004 0.000 0.973 375 N HN 0.348 nan 8.380 nan 0.000 0.433 376 A N 1.087 123.808 122.820 -0.165 0.000 2.070 376 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 376 A C 1.986 179.453 177.584 -0.195 0.000 1.159 376 A CA 0.824 52.775 52.037 -0.144 0.000 0.656 376 A CB -0.485 18.447 19.000 -0.113 0.000 0.800 376 A HN 0.226 nan 8.150 nan 0.000 0.453 377 L N -1.225 119.809 121.223 -0.315 0.000 2.275 377 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 377 L C 0.404 177.083 176.870 -0.319 0.000 1.119 377 L CA 0.831 55.448 54.840 -0.372 0.000 0.790 377 L CB -0.728 40.985 42.059 -0.576 0.000 0.919 377 L HN 0.476 nan 8.230 nan 0.000 0.443 378 E N 0.530 120.585 120.200 -0.242 0.000 2.389 378 E HA -0.203 4.147 4.350 -0.001 0.000 0.243 378 E C -0.291 176.264 176.600 -0.076 0.000 1.154 378 E CA -0.002 56.327 56.400 -0.118 0.000 0.723 378 E CB -1.725 27.951 29.700 -0.041 0.000 1.261 378 E HN 0.445 nan 8.360 nan 0.000 0.390 379 L N 1.154 122.264 121.223 -0.188 0.000 2.439 379 L HA 0.196 4.535 4.340 -0.001 0.000 0.269 379 L C 0.993 177.860 176.870 -0.006 0.000 1.179 379 L CA -0.126 54.643 54.840 -0.118 0.000 0.828 379 L CB 0.256 42.178 42.059 -0.230 0.000 1.106 379 L HN 0.143 nan 8.230 nan 0.000 0.467 380 D N -0.783 119.633 120.400 0.028 0.000 2.494 380 D HA 0.130 4.769 4.640 -0.001 0.000 0.259 380 D C 0.319 176.586 176.300 -0.056 0.000 1.109 380 D CA -0.659 53.337 54.000 -0.007 0.000 1.040 380 D CB 0.647 41.424 40.800 -0.037 0.000 1.175 380 D HN 0.352 nan 8.370 nan 0.000 0.584 381 D N -0.538 119.836 120.400 -0.043 0.000 2.133 381 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 381 D C 1.960 178.027 176.300 -0.388 0.000 0.997 381 D CA 2.187 56.117 54.000 -0.116 0.000 0.840 381 D CB -0.243 40.718 40.800 0.267 0.000 0.947 381 D HN 0.514 nan 8.370 nan 0.000 0.452 382 S N 0.763 116.153 115.700 -0.517 0.000 2.402 382 S HA -0.147 4.323 4.470 -0.001 0.000 0.229 382 S C 1.517 175.957 174.600 -0.267 0.000 1.021 382 S CA 0.935 58.743 58.200 -0.653 0.000 0.974 382 S CB -0.058 62.581 63.200 -0.937 0.000 0.800 382 S HN 0.065 nan 8.310 nan 0.000 0.484 383 D N 2.105 122.407 120.400 -0.164 0.000 2.084 383 D HA 0.001 4.641 4.640 -0.001 0.000 0.194 383 D C 2.045 178.350 176.300 0.008 0.000 0.990 383 D CA 1.150 55.130 54.000 -0.033 0.000 0.826 383 D CB -0.466 40.341 40.800 0.011 0.000 0.971 383 D HN 0.381 nan 8.370 nan 0.000 0.453 384 L N 0.938 122.132 121.223 -0.049 0.000 2.131 384 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 384 L C 2.597 179.456 176.870 -0.019 0.000 1.092 384 L CA 0.887 55.757 54.840 0.050 0.000 0.759 384 L CB -0.403 41.676 42.059 0.033 0.000 0.903 384 L HN -0.038 nan 8.230 nan 0.000 0.435 385 A N 0.697 123.331 122.820 -0.309 0.000 1.883 385 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 385 A C 2.194 179.900 177.584 0.204 0.000 1.186 385 A CA 1.902 53.858 52.037 -0.134 0.000 0.624 385 A CB -0.700 18.234 19.000 -0.110 0.000 0.822 385 A HN 0.400 nan 8.150 nan 0.000 0.444 386 I N -2.120 118.556 120.570 0.175 0.000 2.286 386 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 386 I C 2.372 178.649 176.117 0.266 0.000 1.104 386 I CA 1.372 62.806 61.300 0.224 0.000 1.397 386 I CB -0.454 37.656 38.000 0.183 0.000 1.072 386 I HN 0.400 nan 8.210 nan 0.000 0.417 387 F N 2.082 122.112 119.950 0.133 0.000 2.134 387 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 387 F C 2.202 178.092 175.800 0.149 0.000 1.097 387 F CA 1.537 59.624 58.000 0.146 0.000 1.264 387 F CB -0.340 38.754 39.000 0.156 0.000 1.001 387 F HN -0.113 nan 8.300 nan 0.000 0.479 388 I N 0.173 120.754 120.570 0.019 0.000 2.315 388 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 388 I C 2.655 178.811 176.117 0.065 0.000 1.117 388 I CA 1.107 62.375 61.300 -0.055 0.000 1.404 388 I CB -0.813 37.236 38.000 0.082 0.000 1.071 388 I HN 0.239 nan 8.210 nan 0.000 0.419 389 A N 0.281 123.228 122.820 0.212 0.000 1.883 389 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 389 A C 2.443 180.064 177.584 0.062 0.000 1.186 389 A CA 1.867 54.002 52.037 0.163 0.000 0.624 389 A CB -1.050 18.063 19.000 0.188 0.000 0.822 389 A HN 0.219 nan 8.150 nan 0.000 0.444 390 V N 0.370 120.312 119.914 0.047 0.000 2.282 390 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 390 V C 2.444 178.507 176.094 -0.051 0.000 1.057 390 V CA 2.220 64.535 62.300 0.025 0.000 1.032 390 V CB -0.691 31.178 31.823 0.076 0.000 0.645 390 V HN 0.589 nan 8.190 nan 0.000 0.447 391 I N -0.458 120.002 120.570 -0.184 0.000 2.208 391 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 391 I C 2.326 178.408 176.117 -0.060 0.000 1.097 391 I CA 1.570 62.761 61.300 -0.182 0.000 1.363 391 I CB -0.366 37.446 38.000 -0.313 0.000 1.051 391 I HN 0.252 nan 8.210 nan 0.000 0.413 392 I N 0.460 121.013 120.570 -0.029 0.000 2.226 392 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 392 I C 1.386 177.549 176.117 0.077 0.000 1.100 392 I CA 1.526 62.837 61.300 0.018 0.000 1.374 392 I CB -0.573 37.407 38.000 -0.033 0.000 1.057 392 I HN 0.193 nan 8.210 nan 0.000 0.413 393 L N 1.439 122.705 121.223 0.072 0.000 2.796 393 L HA 0.130 4.469 4.340 -0.001 0.000 0.235 393 L C 0.324 177.232 176.870 0.062 0.000 1.344 393 L CA 0.219 55.119 54.840 0.100 0.000 1.245 393 L CB -0.312 41.817 42.059 0.116 0.000 1.556 393 L HN -0.043 nan 8.230 nan 0.000 0.423 394 S N -0.016 115.711 115.700 0.045 0.000 2.411 394 S HA 0.252 4.722 4.470 -0.001 0.000 0.294 394 S C 1.418 176.024 174.600 0.009 0.000 1.115 394 S CA -0.369 57.843 58.200 0.021 0.000 1.071 394 S CB 1.389 64.593 63.200 0.007 0.000 0.967 394 S HN 0.579 nan 8.310 nan 0.000 0.488 395 G N 1.912 110.717 108.800 0.008 0.000 2.708 395 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.210 395 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.210 395 G C 0.774 175.658 174.900 -0.026 0.000 1.141 395 G CA 0.252 45.350 45.100 -0.004 0.000 0.788 395 G HN 0.772 nan 8.290 nan 0.000 0.531 396 D N -0.369 120.008 120.400 -0.038 0.000 2.368 396 D HA 0.043 4.682 4.640 -0.001 0.000 0.218 396 D C 0.641 176.869 176.300 -0.120 0.000 1.112 396 D CA -0.467 53.497 54.000 -0.060 0.000 0.834 396 D CB 0.072 40.848 40.800 -0.040 0.000 0.953 396 D HN -0.076 nan 8.370 nan 0.000 0.505 397 R N 1.553 121.957 120.500 -0.159 0.000 2.590 397 R HA 0.278 4.618 4.340 -0.001 0.000 0.274 397 R C -2.300 173.784 176.300 -0.359 0.000 1.061 397 R CA -1.863 54.029 56.100 -0.347 0.000 1.081 397 R CB -0.711 29.402 30.300 -0.311 0.000 0.984 397 R HN 0.088 nan 8.270 nan 0.000 0.448 398 P HA 0.020 nan 4.420 nan 0.000 0.264 398 P C 0.529 177.742 177.300 -0.145 0.000 1.193 398 P CA 0.829 63.761 63.100 -0.281 0.000 0.763 398 P CB 0.447 32.001 31.700 -0.244 0.000 0.810 399 G N 2.287 111.050 108.800 -0.062 0.000 2.137 399 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.237 399 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.237 399 G C -0.044 174.849 174.900 -0.011 0.000 1.002 399 G CA -0.524 44.569 45.100 -0.011 0.000 0.702 399 G HN 0.455 nan 8.290 nan 0.000 0.515 400 L N 0.106 121.309 121.223 -0.034 0.000 2.416 400 L HA 0.312 4.652 4.340 -0.001 0.000 0.272 400 L C 2.041 178.899 176.870 -0.019 0.000 1.161 400 L CA -0.526 54.299 54.840 -0.025 0.000 0.845 400 L CB 0.790 42.828 42.059 -0.035 0.000 1.119 400 L HN 0.127 nan 8.230 nan 0.000 0.464 401 L N 2.532 123.745 121.223 -0.017 0.000 2.168 401 L HA 0.013 4.352 4.340 -0.001 0.000 0.203 401 L C 0.177 177.036 176.870 -0.018 0.000 1.078 401 L CA 0.915 55.746 54.840 -0.016 0.000 0.780 401 L CB -0.043 42.005 42.059 -0.017 0.000 0.939 401 L HN 0.685 nan 8.230 nan 0.000 0.451 402 N N -1.302 117.385 118.700 -0.023 0.000 2.716 402 N HA 0.179 4.918 4.740 -0.001 0.000 0.253 402 N C 0.551 176.050 175.510 -0.019 0.000 1.170 402 N CA -0.187 52.850 53.050 -0.021 0.000 0.807 402 N CB 1.798 40.270 38.487 -0.026 0.000 1.183 402 N HN -0.229 nan 8.380 nan 0.000 0.524 403 V N 0.933 120.839 119.914 -0.014 0.000 2.407 403 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 403 V C 2.404 178.496 176.094 -0.003 0.000 1.055 403 V CA 1.728 64.022 62.300 -0.010 0.000 1.049 403 V CB -0.228 31.588 31.823 -0.011 0.000 0.662 403 V HN 0.525 nan 8.190 nan 0.000 0.455 404 K N 0.875 121.273 120.400 -0.003 0.000 2.026 404 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 404 K C -0.171 176.431 176.600 0.003 0.000 1.048 404 K CA 1.702 57.989 56.287 0.002 0.000 0.929 404 K CB -1.446 31.055 32.500 0.000 0.000 0.713 404 K HN 0.413 nan 8.250 nan 0.000 0.439 405 P HA -0.119 nan 4.420 nan 0.000 0.218 405 P C 1.293 178.597 177.300 0.007 0.000 1.149 405 P CA 1.313 64.412 63.100 -0.002 0.000 0.817 405 P CB -0.036 31.654 31.700 -0.016 0.000 0.785 406 I N 0.396 120.970 120.570 0.006 0.000 2.142 406 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 406 I C 2.454 178.593 176.117 0.036 0.000 1.078 406 I CA 1.632 62.946 61.300 0.024 0.000 1.343 406 I CB -0.792 37.219 38.000 0.019 0.000 1.046 406 I HN -0.023 nan 8.210 nan 0.000 0.405 407 E N 0.644 120.860 120.200 0.027 0.000 2.150 407 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 407 E C 1.619 178.242 176.600 0.038 0.000 0.985 407 E CA 1.009 57.429 56.400 0.033 0.000 0.814 407 E CB -0.093 29.622 29.700 0.025 0.000 0.752 407 E HN 0.467 nan 8.360 nan 0.000 0.466 408 D N 0.775 121.194 120.400 0.031 0.000 2.144 408 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 408 D C 1.955 178.280 176.300 0.041 0.000 0.984 408 D CA 0.819 54.838 54.000 0.032 0.000 0.834 408 D CB -0.091 40.722 40.800 0.022 0.000 0.955 408 D HN 0.209 nan 8.370 nan 0.000 0.465 409 I N 0.514 121.112 120.570 0.046 0.000 2.202 409 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 409 I C 2.592 178.751 176.117 0.071 0.000 1.091 409 I CA 0.872 62.208 61.300 0.060 0.000 1.368 409 I CB -0.269 37.774 38.000 0.072 0.000 1.058 409 I HN -0.031 nan 8.210 nan 0.000 0.410 410 Q N 0.920 120.763 119.800 0.072 0.000 2.135 410 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 410 Q C 1.658 177.712 176.000 0.091 0.000 0.981 410 Q CA 2.009 57.861 55.803 0.082 0.000 0.856 410 Q CB 0.027 28.809 28.738 0.073 0.000 0.902 410 Q HN 0.440 nan 8.270 nan 0.000 0.425 411 D N 0.116 120.562 120.400 0.077 0.000 2.104 411 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 411 D C 1.572 177.917 176.300 0.075 0.000 0.994 411 D CA 1.230 55.277 54.000 0.078 0.000 0.830 411 D CB -0.381 40.455 40.800 0.059 0.000 0.959 411 D HN 0.240 nan 8.370 nan 0.000 0.452 412 N N -0.050 118.688 118.700 0.065 0.000 2.188 412 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 412 N C 1.764 177.318 175.510 0.074 0.000 1.018 412 N CA 0.595 53.680 53.050 0.058 0.000 0.858 412 N CB -0.215 38.302 38.487 0.050 0.000 0.989 412 N HN 0.169 nan 8.380 nan 0.000 0.426 413 L N -0.066 121.212 121.223 0.092 0.000 2.046 413 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 413 L C 2.228 179.184 176.870 0.144 0.000 1.077 413 L CA 0.821 55.730 54.840 0.116 0.000 0.747 413 L CB -0.418 41.713 42.059 0.120 0.000 0.896 413 L HN 0.191 nan 8.230 nan 0.000 0.432 414 L N -0.895 120.427 121.223 0.165 0.000 2.046 414 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 414 L C 2.726 179.671 176.870 0.125 0.000 1.077 414 L CA 1.257 56.249 54.840 0.253 0.000 0.747 414 L CB -0.502 41.733 42.059 0.294 0.000 0.896 414 L HN 0.306 nan 8.230 nan 0.000 0.432 415 Q N -0.384 119.447 119.800 0.052 0.000 2.096 415 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 415 Q C 2.412 178.382 176.000 -0.050 0.000 0.982 415 Q CA 1.707 57.488 55.803 -0.037 0.000 0.850 415 Q CB -0.285 28.450 28.738 -0.005 0.000 0.901 415 Q HN 0.598 nan 8.270 nan 0.000 0.422 416 A N 0.670 123.500 122.820 0.017 0.000 1.897 416 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 416 A C 2.024 179.627 177.584 0.031 0.000 1.181 416 A CA 0.894 52.949 52.037 0.029 0.000 0.620 416 A CB -0.562 18.480 19.000 0.068 0.000 0.821 416 A HN 0.324 nan 8.150 nan 0.000 0.443 417 L N 0.340 121.612 121.223 0.082 0.000 1.989 417 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 417 L C 2.307 179.169 176.870 -0.013 0.000 1.071 417 L CA 2.813 57.733 54.840 0.133 0.000 0.749 417 L CB -0.791 41.470 42.059 0.336 0.000 0.890 417 L HN 0.628 nan 8.230 nan 0.000 0.431 418 E N -0.892 119.113 120.200 -0.325 0.000 2.049 418 E HA -0.307 4.043 4.350 -0.001 0.000 0.198 418 E C 2.220 178.644 176.600 -0.293 0.000 1.007 418 E CA 1.962 57.934 56.400 -0.713 0.000 0.809 418 E CB -0.366 28.709 29.700 -1.041 0.000 0.749 418 E HN 0.417 nan 8.360 nan 0.000 0.450 419 L N 1.123 122.236 121.223 -0.183 0.000 2.046 419 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 419 L C 2.507 179.346 176.870 -0.050 0.000 1.077 419 L CA 2.153 56.935 54.840 -0.097 0.000 0.747 419 L CB -0.732 41.288 42.059 -0.065 0.000 0.896 419 L HN 0.225 nan 8.230 nan 0.000 0.432 420 Q N -0.398 119.386 119.800 -0.027 0.000 2.061 420 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 420 Q C 2.104 178.123 176.000 0.031 0.000 0.984 420 Q CA 2.261 58.064 55.803 0.000 0.000 0.846 420 Q CB -0.565 28.184 28.738 0.019 0.000 0.902 420 Q HN 0.599 nan 8.270 nan 0.000 0.421 421 L N -0.108 121.147 121.223 0.053 0.000 2.046 421 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 421 L C 2.424 179.358 176.870 0.107 0.000 1.077 421 L CA 1.665 56.579 54.840 0.122 0.000 0.747 421 L CB -0.380 41.733 42.059 0.090 0.000 0.896 421 L HN 0.203 nan 8.230 nan 0.000 0.432 422 K N -0.180 120.235 120.400 0.025 0.000 2.288 422 K HA -0.052 4.268 4.320 -0.001 0.000 0.201 422 K C 2.016 178.616 176.600 0.001 0.000 1.048 422 K CA 0.809 57.102 56.287 0.011 0.000 0.956 422 K CB 0.079 32.563 32.500 -0.026 0.000 0.746 422 K HN 0.257 nan 8.250 nan 0.000 0.461 423 L N 0.118 121.334 121.223 -0.012 0.000 2.168 423 L HA -0.050 4.290 4.340 -0.001 0.000 0.203 423 L C 2.058 178.889 176.870 -0.065 0.000 1.078 423 L CA 0.638 55.458 54.840 -0.033 0.000 0.780 423 L CB -0.189 41.848 42.059 -0.036 0.000 0.939 423 L HN 0.132 nan 8.230 nan 0.000 0.451 424 N N -0.806 117.846 118.700 -0.080 0.000 2.333 424 N HA -0.094 4.646 4.740 -0.001 0.000 0.178 424 N C 0.582 175.832 175.510 -0.434 0.000 1.018 424 N CA 0.922 53.827 53.050 -0.242 0.000 0.882 424 N CB 0.291 38.629 38.487 -0.249 0.000 0.984 424 N HN 0.278 nan 8.380 nan 0.000 0.434 425 H N -0.554 118.486 119.070 -0.050 0.000 2.336 425 H HA 0.242 4.798 4.556 -0.001 0.000 0.230 425 H C -1.787 173.520 175.328 -0.036 0.000 1.426 425 H CA -1.308 54.712 56.048 -0.046 0.000 1.359 425 H CB 1.316 31.046 29.762 -0.054 0.000 1.555 425 H HN 0.303 nan 8.280 nan 0.000 0.512 426 P HA -0.154 nan 4.420 nan 0.000 0.220 426 P C 0.828 178.139 177.300 0.019 0.000 1.148 426 P CA 1.133 64.241 63.100 0.014 0.000 0.803 426 P CB 0.417 32.111 31.700 -0.011 0.000 0.782 427 E N -0.812 119.401 120.200 0.023 0.000 2.479 427 E HA 0.114 4.463 4.350 -0.001 0.000 0.193 427 E C 0.662 177.274 176.600 0.019 0.000 1.049 427 E CA -0.064 56.345 56.400 0.015 0.000 0.870 427 E CB -0.660 29.044 29.700 0.007 0.000 0.944 427 E HN -0.052 nan 8.360 nan 0.000 0.492 428 S N 0.838 116.559 115.700 0.035 0.000 2.567 428 S HA 0.280 4.749 4.470 -0.001 0.000 0.262 428 S C -0.423 174.179 174.600 0.002 0.000 1.237 428 S CA -0.561 57.647 58.200 0.012 0.000 1.093 428 S CB 0.005 63.209 63.200 0.007 0.000 1.095 428 S HN 0.212 nan 8.310 nan 0.000 0.489 429 S N 3.416 119.115 115.700 -0.001 0.000 2.525 429 S HA 0.091 4.560 4.470 -0.001 0.000 0.285 429 S C 0.580 175.183 174.600 0.005 0.000 1.283 429 S CA 0.226 58.429 58.200 0.005 0.000 1.072 429 S CB 0.016 63.218 63.200 0.003 0.000 0.867 429 S HN 0.792 nan 8.310 nan 0.000 0.492 430 Q N 1.627 121.443 119.800 0.027 0.000 2.480 430 Q HA -0.217 4.123 4.340 -0.001 0.000 0.265 430 Q C 0.633 176.649 176.000 0.025 0.000 1.072 430 Q CA 0.651 56.481 55.803 0.045 0.000 1.018 430 Q CB -2.084 26.671 28.738 0.029 0.000 1.433 430 Q HN 0.783 nan 8.270 nan 0.000 0.513 431 L N -0.503 120.724 121.223 0.007 0.000 2.079 431 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 431 L C 1.856 178.721 176.870 -0.008 0.000 1.081 431 L CA 2.348 57.155 54.840 -0.056 0.000 0.752 431 L CB -0.568 41.415 42.059 -0.127 0.000 0.896 431 L HN 0.376 nan 8.230 nan 0.000 0.433 432 F N 0.416 120.322 119.950 -0.073 0.000 2.069 432 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 432 F C 2.341 178.132 175.800 -0.016 0.000 1.113 432 F CA 1.828 59.806 58.000 -0.036 0.000 1.214 432 F CB -0.945 38.053 39.000 -0.004 0.000 0.978 432 F HN 0.154 nan 8.300 nan 0.000 0.474 433 A N 0.293 123.064 122.820 -0.082 0.000 1.883 433 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 433 A C 2.283 179.786 177.584 -0.135 0.000 1.186 433 A CA 2.116 54.060 52.037 -0.156 0.000 0.624 433 A CB -0.788 18.195 19.000 -0.029 0.000 0.822 433 A HN 0.504 nan 8.150 nan 0.000 0.444 434 K N -1.017 119.326 120.400 -0.096 0.000 2.097 434 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 434 K C 1.917 178.447 176.600 -0.116 0.000 1.050 434 K CA 1.239 57.470 56.287 -0.092 0.000 0.938 434 K CB -0.347 32.093 32.500 -0.099 0.000 0.718 434 K HN 0.391 nan 8.250 nan 0.000 0.442 435 L N 1.604 122.722 121.223 -0.175 0.000 2.017 435 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 435 L C 1.847 178.662 176.870 -0.092 0.000 1.073 435 L CA 1.567 56.270 54.840 -0.228 0.000 0.745 435 L CB -0.456 41.408 42.059 -0.325 0.000 0.894 435 L HN 0.122 nan 8.230 nan 0.000 0.432 436 L N -0.992 120.161 121.223 -0.116 0.000 2.083 436 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 436 L C 2.594 179.491 176.870 0.045 0.000 1.083 436 L CA 1.292 56.119 54.840 -0.021 0.000 0.752 436 L CB -0.652 41.281 42.059 -0.210 0.000 0.899 436 L HN 0.394 nan 8.230 nan 0.000 0.433 437 Q N -0.114 119.689 119.800 0.005 0.000 2.297 437 Q HA -0.174 4.165 4.340 -0.001 0.000 0.208 437 Q C 1.934 178.000 176.000 0.110 0.000 0.981 437 Q CA 0.873 56.701 55.803 0.041 0.000 0.876 437 Q CB 0.019 28.766 28.738 0.014 0.000 0.921 437 Q HN 0.348 nan 8.270 nan 0.000 0.446 438 K N 0.238 120.738 120.400 0.167 0.000 2.365 438 K HA -0.022 4.297 4.320 -0.001 0.000 0.199 438 K C 1.682 178.478 176.600 0.327 0.000 1.045 438 K CA 0.749 57.222 56.287 0.311 0.000 0.962 438 K CB -0.044 32.726 32.500 0.450 0.000 0.759 438 K HN 0.347 nan 8.250 nan 0.000 0.469 439 M N 0.345 120.110 119.600 0.274 0.000 2.296 439 M HA -0.120 4.360 4.480 -0.001 0.000 0.265 439 M C 1.728 178.094 176.300 0.110 0.000 1.064 439 M CA 1.323 56.743 55.300 0.201 0.000 1.109 439 M CB -0.395 32.309 32.600 0.173 0.000 1.396 439 M HN 0.030 nan 8.290 nan 0.000 0.430 440 T N 0.148 114.766 114.554 0.106 0.000 2.777 440 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 440 T C 1.096 175.835 174.700 0.065 0.000 1.040 440 T CA 1.601 63.745 62.100 0.073 0.000 1.141 440 T CB -0.402 68.507 68.868 0.069 0.000 0.868 440 T HN 0.373 nan 8.240 nan 0.000 0.444 441 D N 1.224 121.689 120.400 0.107 0.000 2.117 441 D HA -0.014 4.626 4.640 -0.001 0.000 0.197 441 D C 2.077 178.319 176.300 -0.096 0.000 0.987 441 D CA 0.691 54.745 54.000 0.090 0.000 0.829 441 D CB -0.499 40.494 40.800 0.321 0.000 0.961 441 D HN 0.270 nan 8.370 nan 0.000 0.460 442 L N 0.054 121.182 121.223 -0.158 0.000 2.017 442 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 442 L C 2.589 179.400 176.870 -0.099 0.000 1.073 442 L CA 1.160 55.842 54.840 -0.264 0.000 0.745 442 L CB -0.290 41.671 42.059 -0.163 0.000 0.894 442 L HN -0.033 nan 8.230 nan 0.000 0.432 443 R N -0.553 119.934 120.500 -0.022 0.000 2.096 443 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 443 R C 2.443 178.750 176.300 0.012 0.000 1.127 443 R CA 1.211 57.323 56.100 0.021 0.000 0.968 443 R CB 0.008 30.330 30.300 0.036 0.000 0.861 443 R HN 0.399 nan 8.270 nan 0.000 0.440 444 Q N 0.093 119.888 119.800 -0.008 0.000 2.119 444 Q HA -0.145 4.194 4.340 -0.001 0.000 0.201 444 Q C 2.182 178.160 176.000 -0.037 0.000 0.972 444 Q CA 1.231 57.029 55.803 -0.009 0.000 0.847 444 Q CB -0.068 28.670 28.738 -0.000 0.000 0.903 444 Q HN 0.431 nan 8.270 nan 0.000 0.433 445 I N 0.116 120.626 120.570 -0.099 0.000 2.226 445 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 445 I C 2.328 178.370 176.117 -0.125 0.000 1.100 445 I CA 0.773 61.962 61.300 -0.186 0.000 1.374 445 I CB -0.331 37.431 38.000 -0.397 0.000 1.057 445 I HN -0.044 nan 8.210 nan 0.000 0.413 446 V N 0.438 120.347 119.914 -0.008 0.000 2.295 446 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 446 V C 2.499 178.651 176.094 0.097 0.000 1.049 446 V CA 2.575 64.948 62.300 0.121 0.000 1.024 446 V CB -1.158 30.762 31.823 0.162 0.000 0.648 446 V HN 0.482 nan 8.190 nan 0.000 0.447 447 T N -0.613 113.975 114.554 0.056 0.000 2.652 447 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 447 T C 1.837 176.545 174.700 0.012 0.000 1.039 447 T CA 1.743 63.865 62.100 0.037 0.000 1.153 447 T CB -0.318 68.567 68.868 0.029 0.000 0.863 447 T HN 0.540 nan 8.240 nan 0.000 0.428 448 E N 0.003 120.205 120.200 0.004 0.000 2.065 448 E HA -0.260 4.090 4.350 -0.001 0.000 0.201 448 E C 2.161 178.755 176.600 -0.011 0.000 1.016 448 E CA 1.682 58.076 56.400 -0.010 0.000 0.818 448 E CB -0.219 29.473 29.700 -0.014 0.000 0.749 448 E HN 0.591 nan 8.360 nan 0.000 0.453 449 H N -0.070 118.953 119.070 -0.079 0.000 2.353 449 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 449 H C 2.007 177.251 175.328 -0.138 0.000 1.090 449 H CA 1.681 57.682 56.048 -0.077 0.000 1.327 449 H CB -0.022 29.711 29.762 -0.049 0.000 1.383 449 H HN -0.051 nan 8.280 nan 0.000 0.508 450 V N 0.645 120.507 119.914 -0.087 0.000 2.295 450 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 450 V C 2.325 178.283 176.094 -0.226 0.000 1.049 450 V CA 2.214 64.369 62.300 -0.242 0.000 1.024 450 V CB -0.598 31.147 31.823 -0.131 0.000 0.648 450 V HN 0.546 nan 8.190 nan 0.000 0.447 451 Q N -0.941 118.773 119.800 -0.143 0.000 2.112 451 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 451 Q C 2.258 178.155 176.000 -0.171 0.000 0.987 451 Q CA 1.682 57.407 55.803 -0.130 0.000 0.858 451 Q CB -0.329 28.358 28.738 -0.085 0.000 0.905 451 Q HN 0.455 nan 8.270 nan 0.000 0.420 452 L N 0.496 121.593 121.223 -0.210 0.000 2.093 452 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 452 L C 1.881 178.562 176.870 -0.315 0.000 1.085 452 L CA 1.469 56.162 54.840 -0.245 0.000 0.755 452 L CB -0.564 41.355 42.059 -0.233 0.000 0.904 452 L HN 0.220 nan 8.230 nan 0.000 0.435 453 L N -1.184 119.814 121.223 -0.374 0.000 2.093 453 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 453 L C 2.550 179.268 176.870 -0.254 0.000 1.085 453 L CA 1.022 55.664 54.840 -0.329 0.000 0.755 453 L CB -0.451 41.374 42.059 -0.390 0.000 0.904 453 L HN 0.356 nan 8.230 nan 0.000 0.435 454 Q N -0.578 119.085 119.800 -0.229 0.000 2.124 454 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 454 Q C 2.354 178.255 176.000 -0.165 0.000 0.977 454 Q CA 1.469 57.170 55.803 -0.170 0.000 0.850 454 Q CB -0.237 28.418 28.738 -0.137 0.000 0.901 454 Q HN 0.353 nan 8.270 nan 0.000 0.429 455 V N 1.155 120.956 119.914 -0.189 0.000 2.287 455 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 455 V C 2.125 178.076 176.094 -0.238 0.000 1.053 455 V CA 1.813 63.996 62.300 -0.195 0.000 1.027 455 V CB -0.520 31.180 31.823 -0.205 0.000 0.646 455 V HN 0.359 nan 8.190 nan 0.000 0.447 456 I N -0.246 120.132 120.570 -0.320 0.000 2.315 456 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 456 I C 2.558 178.530 176.117 -0.242 0.000 1.117 456 I CA 1.669 62.727 61.300 -0.404 0.000 1.404 456 I CB -0.479 37.140 38.000 -0.635 0.000 1.071 456 I HN 0.280 nan 8.210 nan 0.000 0.419 457 K N 1.685 121.979 120.400 -0.176 0.000 2.063 457 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 457 K C 2.034 178.580 176.600 -0.089 0.000 1.048 457 K CA 1.590 57.815 56.287 -0.105 0.000 0.928 457 K CB 0.051 32.499 32.500 -0.088 0.000 0.713 457 K HN 0.259 nan 8.250 nan 0.000 0.442 458 K N -0.618 119.720 120.400 -0.103 0.000 2.167 458 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 458 K C 1.990 178.543 176.600 -0.079 0.000 1.052 458 K CA 1.436 57.674 56.287 -0.081 0.000 0.956 458 K CB 0.169 32.620 32.500 -0.081 0.000 0.735 458 K HN 0.198 nan 8.250 nan 0.000 0.451 459 T N 1.265 115.756 114.554 -0.105 0.000 2.852 459 T HA -0.021 4.329 4.350 -0.001 0.000 0.256 459 T C 0.530 175.195 174.700 -0.058 0.000 1.038 459 T CA 0.920 62.966 62.100 -0.090 0.000 1.141 459 T CB 0.104 68.894 68.868 -0.130 0.000 0.869 459 T HN 0.094 nan 8.240 nan 0.000 0.439 460 E N 2.794 122.957 120.200 -0.062 0.000 2.136 460 E HA 0.203 4.552 4.350 -0.001 0.000 0.246 460 E C 0.633 177.221 176.600 -0.019 0.000 1.017 460 E CA -0.081 56.308 56.400 -0.018 0.000 0.883 460 E CB 0.394 30.105 29.700 0.019 0.000 1.199 460 E HN 0.504 nan 8.360 nan 0.000 0.447 461 T N -2.039 112.505 114.554 -0.017 0.000 3.160 461 T HA -0.113 4.236 4.350 -0.001 0.000 0.257 461 T C 0.889 175.587 174.700 -0.003 0.000 1.147 461 T CA 0.359 62.450 62.100 -0.014 0.000 1.064 461 T CB -0.040 68.819 68.868 -0.016 0.000 0.949 461 T HN 0.228 nan 8.240 nan 0.000 0.526 462 D N -0.217 120.185 120.400 0.003 0.000 2.328 462 D HA 0.160 4.799 4.640 -0.001 0.000 0.221 462 D C 0.515 176.825 176.300 0.017 0.000 1.072 462 D CA -0.210 53.795 54.000 0.008 0.000 0.850 462 D CB 0.074 40.880 40.800 0.009 0.000 0.922 462 D HN 0.392 nan 8.370 nan 0.000 0.516 463 M N 0.666 120.279 119.600 0.020 0.000 2.716 463 M HA 0.351 4.831 4.480 -0.001 0.000 0.307 463 M C -1.376 174.949 176.300 0.042 0.000 1.223 463 M CA -0.536 54.788 55.300 0.039 0.000 0.871 463 M CB 2.325 34.958 32.600 0.055 0.000 1.739 463 M HN -0.078 nan 8.290 nan 0.000 0.475 464 S N 2.474 118.211 115.700 0.061 0.000 2.677 464 S HA 0.525 4.994 4.470 -0.001 0.000 0.283 464 S C -1.090 173.549 174.600 0.066 0.000 1.159 464 S CA -0.945 57.283 58.200 0.047 0.000 1.001 464 S CB 1.473 64.684 63.200 0.019 0.000 1.032 464 S HN 0.628 nan 8.310 nan 0.000 0.487 465 L N 3.893 125.163 121.223 0.078 0.000 2.439 465 L HA 0.288 4.627 4.340 -0.001 0.000 0.269 465 L C 0.844 177.759 176.870 0.075 0.000 1.179 465 L CA 0.239 55.135 54.840 0.093 0.000 0.828 465 L CB 0.283 42.415 42.059 0.122 0.000 1.106 465 L HN 0.866 nan 8.230 nan 0.000 0.467 466 H N 5.474 124.527 119.070 -0.028 0.000 2.928 466 H HA 0.028 4.583 4.556 -0.001 0.000 0.338 466 H C -1.826 173.510 175.328 0.012 0.000 1.047 466 H CA -1.090 54.943 56.048 -0.025 0.000 1.435 466 H CB 1.209 30.935 29.762 -0.060 0.000 1.428 466 H HN 0.465 nan 8.280 nan 0.000 0.590 467 P HA -0.227 nan 4.420 nan 0.000 0.216 467 P C 1.801 179.193 177.300 0.154 0.000 1.157 467 P CA 0.899 64.022 63.100 0.039 0.000 0.880 467 P CB 0.166 31.832 31.700 -0.057 0.000 0.791 468 L N -1.065 120.360 121.223 0.337 0.000 2.042 468 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 468 L C 2.177 179.084 176.870 0.062 0.000 1.076 468 L CA 1.851 56.790 54.840 0.164 0.000 0.749 468 L CB -1.328 40.790 42.059 0.099 0.000 0.893 468 L HN -0.081 nan 8.230 nan 0.000 0.432 469 L N -1.642 119.643 121.223 0.102 0.000 2.109 469 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 469 L C 2.558 179.511 176.870 0.138 0.000 1.086 469 L CA 0.884 55.762 54.840 0.063 0.000 0.760 469 L CB -0.544 41.601 42.059 0.144 0.000 0.910 469 L HN 0.347 nan 8.230 nan 0.000 0.437 470 Q N 0.014 119.909 119.800 0.158 0.000 2.061 470 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 470 Q C 2.149 178.206 176.000 0.095 0.000 0.984 470 Q CA 1.909 57.799 55.803 0.146 0.000 0.846 470 Q CB -0.034 28.761 28.738 0.094 0.000 0.902 470 Q HN 0.287 nan 8.270 nan 0.000 0.421 471 E N 0.744 120.974 120.200 0.050 0.000 2.085 471 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 471 E C 1.656 178.238 176.600 -0.030 0.000 0.994 471 E CA 1.195 57.603 56.400 0.014 0.000 0.801 471 E CB -0.213 29.493 29.700 0.009 0.000 0.743 471 E HN 0.340 nan 8.360 nan 0.000 0.453 472 I N -0.344 120.173 120.570 -0.088 0.000 2.179 472 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 472 I C 0.395 176.378 176.117 -0.224 0.000 1.088 472 I CA 0.674 61.850 61.300 -0.208 0.000 1.357 472 I CB -0.233 37.580 38.000 -0.312 0.000 1.051 472 I HN 0.051 nan 8.210 nan 0.000 0.409 473 Y N 2.047 122.337 120.300 -0.016 0.000 2.442 473 Y HA 0.356 4.906 4.550 -0.001 0.000 0.330 473 Y C 0.291 176.164 175.900 -0.045 0.000 1.129 473 Y CA 0.117 58.192 58.100 -0.041 0.000 1.365 473 Y CB 0.319 38.767 38.460 -0.020 0.000 1.233 473 Y HN 0.064 nan 8.280 nan 0.000 0.529 474 K N 0.000 120.468 120.400 0.114 0.000 2.780 474 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 474 K CA 0.000 56.323 56.287 0.059 0.000 0.838 474 K CB 0.000 32.521 32.500 0.034 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543