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 2z60_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEXX DATA SEQUENCE XEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIIIEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.785 3.960 -0.292 0.000 0.244 228 G C 0.000 174.891 174.900 -0.016 0.000 0.946 228 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 229 S N 2.090 117.783 115.700 -0.011 0.000 2.531 229 S HA 0.328 4.623 4.470 -0.292 0.000 0.279 229 S C -0.547 174.098 174.600 0.075 0.000 1.305 229 S CA -0.488 57.734 58.200 0.035 0.000 1.058 229 S CB 1.631 64.863 63.200 0.054 0.000 0.899 229 S HN 0.579 nan 8.310 nan 0.000 0.493 230 P HA -0.153 nan 4.420 nan 0.000 0.216 230 P C 0.271 177.615 177.300 0.074 0.000 1.157 230 P CA 1.272 64.407 63.100 0.058 0.000 0.880 230 P CB 0.074 31.798 31.700 0.039 0.000 0.791 231 N N -1.388 117.359 118.700 0.078 0.000 2.327 231 N HA 0.038 4.603 4.740 -0.292 0.000 0.231 231 N C -0.031 175.531 175.510 0.085 0.000 1.130 231 N CA -0.351 52.739 53.050 0.065 0.000 0.845 231 N CB -0.745 37.768 38.487 0.042 0.000 1.073 231 N HN 0.270 nan 8.380 nan 0.000 0.496 232 Y N 1.621 121.927 120.300 0.010 0.000 2.425 232 Y HA 0.206 4.581 4.550 -0.292 0.000 0.331 232 Y C -0.153 175.753 175.900 0.010 0.000 1.157 232 Y CA -0.054 58.051 58.100 0.008 0.000 1.372 232 Y CB 0.594 39.055 38.460 0.001 0.000 1.253 232 Y HN -0.019 nan 8.280 nan 0.000 0.536 233 D N 5.438 125.328 120.400 -0.851 0.000 2.616 233 D HA 0.112 4.577 4.640 -0.292 0.000 0.238 233 D C 0.147 175.924 176.300 -0.872 0.000 1.354 233 D CA -0.525 53.101 54.000 -0.624 0.000 0.970 233 D CB 1.302 41.960 40.800 -0.235 0.000 1.369 233 D HN 0.782 nan 8.370 nan 0.000 0.585 234 K N 1.870 121.768 120.400 -0.837 0.000 2.218 234 K HA -0.127 4.018 4.320 -0.292 0.000 0.205 234 K C 1.149 177.471 176.600 -0.463 0.000 1.046 234 K CA 1.076 57.011 56.287 -0.586 0.000 0.933 234 K CB -0.061 32.200 32.500 -0.398 0.000 0.728 234 K HN 0.374 nan 8.250 nan 0.000 0.454 235 W N 1.837 123.028 121.300 -0.180 0.000 2.737 235 W HA 0.133 4.616 4.660 -0.294 0.000 0.262 235 W C 0.232 176.674 176.519 -0.128 0.000 1.282 235 W CA -0.565 56.705 57.345 -0.124 0.000 1.386 235 W CB 0.432 29.824 29.460 -0.113 0.000 1.099 235 W HN -0.097 nan 8.180 nan 0.000 0.621 236 E N 1.228 121.450 120.200 0.037 0.000 2.324 236 E HA 0.140 4.315 4.350 -0.292 0.000 0.271 236 E C -0.087 176.506 176.600 -0.012 0.000 1.028 236 E CA 0.613 57.011 56.400 -0.003 0.000 0.890 236 E CB 0.726 30.397 29.700 -0.048 0.000 1.004 236 E HN 0.121 nan 8.360 nan 0.000 0.431 237 M N 1.548 121.141 119.600 -0.012 0.000 2.724 237 M HA 0.235 4.540 4.480 -0.292 0.000 0.310 237 M C 0.130 176.426 176.300 -0.007 0.000 1.217 237 M CA -0.935 54.352 55.300 -0.022 0.000 0.894 237 M CB 1.627 34.148 32.600 -0.131 0.000 1.719 237 M HN 0.097 nan 8.290 nan 0.000 0.479 238 E N 1.584 121.796 120.200 0.020 0.000 2.194 238 E HA 0.118 4.293 4.350 -0.292 0.000 0.284 238 E C 0.559 177.168 176.600 0.015 0.000 1.035 238 E CA -0.067 56.346 56.400 0.020 0.000 0.836 238 E CB 1.001 30.732 29.700 0.052 0.000 1.070 238 E HN 0.572 nan 8.360 nan 0.000 0.401 239 R N 1.318 121.800 120.500 -0.031 0.000 2.200 239 R HA -0.130 4.035 4.340 -0.292 0.000 0.234 239 R C 1.334 177.677 176.300 0.071 0.000 1.127 239 R CA 1.862 57.949 56.100 -0.021 0.000 0.989 239 R CB -0.691 29.443 30.300 -0.278 0.000 0.869 239 R HN 0.383 nan 8.270 nan 0.000 0.459 240 T N -2.479 112.103 114.554 0.045 0.000 3.072 240 T HA -0.006 4.169 4.350 -0.292 0.000 0.266 240 T C 0.831 175.586 174.700 0.093 0.000 1.127 240 T CA 0.933 63.070 62.100 0.062 0.000 1.107 240 T CB -0.001 68.892 68.868 0.042 0.000 0.910 240 T HN 0.148 nan 8.240 nan 0.000 0.513 241 D N 0.630 121.098 120.400 0.114 0.000 2.317 241 D HA 0.134 4.599 4.640 -0.292 0.000 0.211 241 D C 0.250 176.671 176.300 0.201 0.000 0.966 241 D CA 0.425 54.535 54.000 0.183 0.000 0.876 241 D CB 0.056 40.988 40.800 0.219 0.000 0.927 241 D HN 0.396 nan 8.370 nan 0.000 0.519 242 I N 0.773 121.424 120.570 0.135 0.000 2.377 242 I HA 0.197 4.192 4.170 -0.292 0.000 0.293 242 I C 0.156 176.328 176.117 0.091 0.000 0.987 242 I CA -0.286 61.081 61.300 0.113 0.000 1.185 242 I CB 1.571 39.616 38.000 0.075 0.000 1.341 242 I HN -0.325 nan 8.210 nan 0.000 0.455 243 T N 6.938 121.532 114.554 0.066 0.000 2.744 243 T HA 0.440 4.615 4.350 -0.292 0.000 0.291 243 T C 0.360 175.052 174.700 -0.013 0.000 0.957 243 T CA -0.527 61.593 62.100 0.034 0.000 1.002 243 T CB 0.793 69.683 68.868 0.036 0.000 0.919 243 T HN 0.259 nan 8.240 nan 0.000 0.468 244 M N 3.676 123.253 119.600 -0.037 0.000 2.233 244 M HA 0.380 4.685 4.480 -0.292 0.000 0.355 244 M C 0.879 177.156 176.300 -0.039 0.000 1.191 244 M CA -0.280 54.963 55.300 -0.095 0.000 1.101 244 M CB 1.503 33.990 32.600 -0.188 0.000 1.592 244 M HN 0.598 nan 8.290 nan 0.000 0.461 245 K N 1.755 122.137 120.400 -0.030 0.000 2.323 245 K HA 0.231 4.376 4.320 -0.292 0.000 0.232 245 K C 0.243 176.934 176.600 0.151 0.000 1.068 245 K CA 0.346 56.652 56.287 0.032 0.000 0.892 245 K CB 0.479 32.964 32.500 -0.025 0.000 1.207 245 K HN 0.790 nan 8.250 nan 0.000 0.456 246 H N 0.111 119.296 119.070 0.193 0.000 3.037 246 H HA 0.353 4.734 4.556 -0.292 0.000 0.355 246 H C -1.256 174.158 175.328 0.143 0.000 1.263 246 H CA -0.881 55.292 56.048 0.209 0.000 1.129 246 H CB 1.171 30.990 29.762 0.095 0.000 1.861 246 H HN -0.128 nan 8.280 nan 0.000 0.546 247 K N 1.717 122.107 120.400 -0.016 0.000 2.489 247 K HA 0.094 4.239 4.320 -0.292 0.000 0.278 247 K C 0.238 176.832 176.600 -0.010 0.000 1.000 247 K CA -0.148 55.900 56.287 -0.398 0.000 1.012 247 K CB 0.438 32.694 32.500 -0.406 0.000 0.903 247 K HN 0.338 nan 8.250 nan 0.000 0.485 248 L N -0.685 120.527 121.223 -0.019 0.000 2.472 248 L HA 0.545 4.710 4.340 -0.292 0.000 0.256 248 L C 1.054 178.022 176.870 0.163 0.000 1.111 248 L CA -0.203 54.729 54.840 0.153 0.000 0.800 248 L CB -0.139 42.039 42.059 0.199 0.000 1.286 248 L HN 0.777 nan 8.230 nan 0.000 0.479 249 G N -1.096 107.825 108.800 0.202 0.000 2.296 249 G HA2 0.045 3.830 3.960 -0.292 0.000 0.282 249 G HA3 0.045 3.830 3.960 -0.292 0.000 0.282 249 G C 1.002 175.930 174.900 0.047 0.000 1.014 249 G CA 0.715 45.924 45.100 0.182 0.000 0.812 249 G HN 2.159 nan 8.290 nan 0.000 0.508 250 G N -1.317 107.518 108.800 0.059 0.000 2.305 250 G HA2 0.223 4.008 3.960 -0.292 0.000 0.287 250 G HA3 0.223 4.008 3.960 -0.292 0.000 0.287 250 G C 2.049 176.931 174.900 -0.031 0.000 1.036 250 G CA 0.833 45.941 45.100 0.012 0.000 0.887 250 G HN 2.535 nan 8.290 nan 0.000 0.505 251 G N -1.063 107.714 108.800 -0.039 0.000 2.189 251 G HA2 -0.402 3.383 3.960 -0.292 0.000 0.267 251 G HA3 -0.402 3.383 3.960 -0.292 0.000 0.267 251 G C 1.125 175.958 174.900 -0.111 0.000 0.975 251 G CA 1.462 46.517 45.100 -0.075 0.000 0.644 251 G HN 1.443 nan 8.290 nan 0.000 0.537 252 Q N -0.901 118.784 119.800 -0.191 0.000 2.197 252 Q HA -0.113 4.052 4.340 -0.292 0.000 0.207 252 Q C 1.547 177.244 176.000 -0.505 0.000 0.984 252 Q CA 1.819 57.385 55.803 -0.395 0.000 0.869 252 Q CB -0.138 28.242 28.738 -0.597 0.000 0.906 252 Q HN 0.761 nan 8.270 nan 0.000 0.426 253 Y N -0.751 119.518 120.300 -0.052 0.000 2.607 253 Y HA 0.355 4.730 4.550 -0.292 0.000 0.266 253 Y C 1.124 176.998 175.900 -0.044 0.000 1.178 253 Y CA 0.135 58.203 58.100 -0.053 0.000 1.226 253 Y CB 0.657 39.081 38.460 -0.060 0.000 1.144 253 Y HN 0.306 nan 8.280 nan 0.000 0.528 254 G N 0.562 109.382 108.800 0.033 0.000 2.498 254 G HA2 -0.255 3.530 3.960 -0.292 0.000 0.251 254 G HA3 -0.255 3.530 3.960 -0.292 0.000 0.251 254 G C -0.053 174.844 174.900 -0.004 0.000 1.170 254 G CA -0.381 44.733 45.100 0.025 0.000 0.944 254 G HN 0.142 nan 8.290 nan 0.000 0.567 255 E N 1.114 121.354 120.200 0.067 0.000 2.515 255 E HA 0.397 4.572 4.350 -0.292 0.000 0.315 255 E C -0.030 176.669 176.600 0.164 0.000 1.523 255 E CA 0.197 56.677 56.400 0.135 0.000 1.704 255 E CB 0.197 30.057 29.700 0.267 0.000 1.395 255 E HN 0.505 nan 8.360 nan 0.000 0.490 256 V N 2.269 122.155 119.914 -0.048 0.000 2.444 256 V HA 0.310 4.255 4.120 -0.292 0.000 0.294 256 V C -0.640 175.370 176.094 -0.140 0.000 1.022 256 V CA -0.845 61.476 62.300 0.035 0.000 0.850 256 V CB 0.528 32.375 31.823 0.039 0.000 0.992 256 V HN 0.211 nan 8.190 nan 0.000 0.426 257 Y N 1.394 121.686 120.300 -0.013 0.000 2.528 257 Y HA 0.516 4.891 4.550 -0.292 0.000 0.335 257 Y C 0.434 176.278 175.900 -0.094 0.000 1.093 257 Y CA -1.152 56.907 58.100 -0.067 0.000 1.134 257 Y CB 1.349 39.744 38.460 -0.109 0.000 1.253 257 Y HN 0.626 nan 8.280 nan 0.000 0.478 258 E N 0.697 120.850 120.200 -0.077 0.000 2.283 258 E HA 0.571 4.746 4.350 -0.292 0.000 0.278 258 E C -0.433 176.062 176.600 -0.174 0.000 1.027 258 E CA -0.250 56.045 56.400 -0.175 0.000 0.843 258 E CB 0.768 30.201 29.700 -0.445 0.000 1.062 258 E HN 0.891 nan 8.360 nan 0.000 0.401 259 G N 1.524 110.240 108.800 -0.140 0.000 2.727 259 G HA2 0.534 4.319 3.960 -0.292 0.000 0.289 259 G HA3 0.534 4.319 3.960 -0.292 0.000 0.289 259 G C -1.503 173.359 174.900 -0.064 0.000 1.418 259 G CA -0.506 44.537 45.100 -0.096 0.000 0.818 259 G HN 0.442 nan 8.290 nan 0.000 0.486 260 V N 0.065 119.981 119.914 0.003 0.000 2.638 260 V HA 0.414 4.359 4.120 -0.292 0.000 0.306 260 V C -1.230 174.985 176.094 0.201 0.000 1.052 260 V CA -0.740 61.604 62.300 0.074 0.000 0.885 260 V CB 2.188 34.038 31.823 0.045 0.000 0.999 260 V HN 0.729 nan 8.190 nan 0.000 0.424 261 W N 5.425 126.752 121.300 0.044 0.000 2.247 261 W HA 0.375 4.859 4.660 -0.294 0.000 0.394 261 W C 1.113 177.682 176.519 0.085 0.000 0.939 261 W CA -1.321 56.082 57.345 0.096 0.000 1.548 261 W CB 0.097 29.651 29.460 0.156 0.000 1.610 261 W HN 0.733 nan 8.180 nan 0.000 0.336 262 K N 2.727 123.320 120.400 0.323 0.000 2.052 262 K HA -0.340 3.805 4.320 -0.292 0.000 0.215 262 K C 1.988 178.572 176.600 -0.026 0.000 1.053 262 K CA 2.415 58.776 56.287 0.124 0.000 0.934 262 K CB -0.097 32.466 32.500 0.105 0.000 0.717 262 K HN 0.298 nan 8.250 nan 0.000 0.450 263 K N 0.335 120.675 120.400 -0.100 0.000 2.077 263 K HA -0.223 3.922 4.320 -0.292 0.000 0.213 263 K C 1.173 177.348 176.600 -0.708 0.000 1.051 263 K CA 1.951 57.961 56.287 -0.461 0.000 0.929 263 K CB -0.104 32.012 32.500 -0.640 0.000 0.715 263 K HN 0.264 nan 8.250 nan 0.000 0.451 264 Y N -0.040 119.999 120.300 -0.435 0.000 2.555 264 Y HA 0.267 4.642 4.550 -0.291 0.000 0.259 264 Y C 0.332 176.120 175.900 -0.185 0.000 1.179 264 Y CA -0.199 57.682 58.100 -0.365 0.000 1.230 264 Y CB 0.700 38.809 38.460 -0.585 0.000 1.146 264 Y HN -0.062 nan 8.280 nan 0.000 0.526 265 S N 1.035 116.726 115.700 -0.015 0.000 3.521 265 S HA -0.225 4.070 4.470 -0.292 0.000 0.362 265 S C -0.316 174.313 174.600 0.049 0.000 1.044 265 S CA 0.419 58.630 58.200 0.018 0.000 1.091 265 S CB -1.471 61.727 63.200 -0.002 0.000 0.908 265 S HN 0.395 nan 8.310 nan 0.000 0.473 266 L N 1.750 123.035 121.223 0.103 0.000 2.296 266 L HA 0.534 4.699 4.340 -0.292 0.000 0.286 266 L C 0.341 177.284 176.870 0.123 0.000 1.023 266 L CA 0.147 55.060 54.840 0.122 0.000 0.812 266 L CB 1.499 43.662 42.059 0.174 0.000 1.223 266 L HN 0.124 nan 8.230 nan 0.000 0.421 267 T N 4.799 119.372 114.554 0.031 0.000 2.884 267 T HA 0.542 4.717 4.350 -0.292 0.000 0.298 267 T C -0.144 174.554 174.700 -0.003 0.000 0.998 267 T CA -0.037 62.007 62.100 -0.094 0.000 1.124 267 T CB 0.810 69.485 68.868 -0.321 0.000 0.931 267 T HN 0.585 nan 8.240 nan 0.000 0.531 268 V N -0.517 119.391 119.914 -0.010 0.000 3.167 268 V HA 1.011 4.956 4.120 -0.292 0.000 0.310 268 V C -0.720 175.467 176.094 0.155 0.000 1.207 268 V CA -1.668 60.710 62.300 0.130 0.000 1.059 268 V CB 1.671 33.566 31.823 0.119 0.000 1.079 268 V HN 0.980 nan 8.190 nan 0.000 0.446 269 A N 0.847 123.791 122.820 0.207 0.000 2.318 269 A HA 0.872 5.017 4.320 -0.292 0.000 0.324 269 A C -0.739 176.878 177.584 0.055 0.000 1.170 269 A CA -0.648 51.497 52.037 0.179 0.000 0.810 269 A CB 1.362 20.449 19.000 0.144 0.000 1.198 269 A HN 1.455 nan 8.150 nan 0.000 0.484 270 V N 2.946 122.878 119.914 0.030 0.000 2.443 270 V HA 0.384 4.329 4.120 -0.292 0.000 0.293 270 V C 0.014 176.143 176.094 0.057 0.000 1.021 270 V CA -0.695 61.580 62.300 -0.041 0.000 0.848 270 V CB 1.438 33.108 31.823 -0.255 0.000 0.998 270 V HN 0.939 nan 8.190 nan 0.000 0.424 271 K N 2.710 123.171 120.400 0.102 0.000 2.156 271 K HA 0.698 4.843 4.320 -0.292 0.000 0.271 271 K C -0.340 176.515 176.600 0.426 0.000 0.995 271 K CA -0.103 56.322 56.287 0.230 0.000 0.890 271 K CB 1.678 34.272 32.500 0.156 0.000 1.073 271 K HN 0.801 nan 8.250 nan 0.000 0.454 272 T N 2.765 117.569 114.554 0.417 0.000 2.804 272 T HA 0.510 4.685 4.350 -0.292 0.000 0.290 272 T C -1.437 173.324 174.700 0.103 0.000 1.099 272 T CA -0.809 61.481 62.100 0.316 0.000 1.011 272 T CB 0.745 69.740 68.868 0.212 0.000 1.291 272 T HN 0.478 nan 8.240 nan 0.000 0.523 273 L N 2.522 123.630 121.223 -0.193 0.000 2.333 273 L HA 0.541 4.706 4.340 -0.292 0.000 0.280 273 L C 0.299 177.099 176.870 -0.116 0.000 1.004 273 L CA -0.938 53.769 54.840 -0.223 0.000 0.820 273 L CB 1.758 43.530 42.059 -0.478 0.000 1.247 273 L HN 0.629 nan 8.230 nan 0.000 0.416 274 K N 1.502 121.878 120.400 -0.039 0.000 2.276 274 K HA 0.075 4.220 4.320 -0.292 0.000 0.259 274 K C -0.089 176.468 176.600 -0.072 0.000 1.001 274 K CA -0.229 56.043 56.287 -0.025 0.000 0.927 274 K CB 0.740 33.246 32.500 0.010 0.000 0.969 274 K HN 0.369 nan 8.250 nan 0.000 0.490 280 V N -0.491 119.481 119.914 0.097 0.000 2.332 280 V HA -0.209 3.736 4.120 -0.292 0.000 0.248 280 V C 1.907 178.146 176.094 0.242 0.000 1.055 280 V CA 2.445 64.861 62.300 0.193 0.000 1.038 280 V CB -0.648 31.296 31.823 0.201 0.000 0.651 280 V HN 0.717 nan 8.190 nan 0.000 0.450 281 E N 0.382 120.679 120.200 0.163 0.000 2.086 281 E HA -0.303 3.872 4.350 -0.292 0.000 0.200 281 E C 2.217 178.900 176.600 0.138 0.000 1.012 281 E CA 2.266 58.748 56.400 0.136 0.000 0.812 281 E CB -0.149 29.613 29.700 0.104 0.000 0.743 281 E HN 0.815 nan 8.360 nan 0.000 0.453 282 E N -0.046 120.242 120.200 0.146 0.000 2.110 282 E HA -0.167 4.008 4.350 -0.292 0.000 0.193 282 E C 1.648 178.329 176.600 0.135 0.000 0.988 282 E CA 0.838 57.308 56.400 0.118 0.000 0.804 282 E CB -0.293 29.472 29.700 0.108 0.000 0.745 282 E HN 0.242 nan 8.360 nan 0.000 0.458 283 F N 0.917 120.901 119.950 0.056 0.000 2.075 283 F HA -0.160 4.192 4.527 -0.291 0.000 0.297 283 F C 1.798 177.605 175.800 0.012 0.000 1.113 283 F CA 1.407 59.444 58.000 0.061 0.000 1.218 283 F CB -0.129 38.955 39.000 0.141 0.000 0.984 283 F HN -0.058 nan 8.300 nan 0.000 0.472 284 L N 0.025 121.389 121.223 0.234 0.000 2.079 284 L HA -0.254 3.911 4.340 -0.292 0.000 0.210 284 L C 2.446 179.283 176.870 -0.054 0.000 1.081 284 L CA 1.446 56.309 54.840 0.039 0.000 0.752 284 L CB -0.708 41.376 42.059 0.043 0.000 0.896 284 L HN 0.125 nan 8.230 nan 0.000 0.433 285 K N -0.092 120.296 120.400 -0.019 0.000 2.057 285 K HA -0.227 3.918 4.320 -0.292 0.000 0.206 285 K C 2.040 178.579 176.600 -0.101 0.000 1.050 285 K CA 1.399 57.657 56.287 -0.047 0.000 0.935 285 K CB -0.077 32.414 32.500 -0.015 0.000 0.715 285 K HN 0.319 nan 8.250 nan 0.000 0.439 286 E N 0.661 120.781 120.200 -0.133 0.000 2.077 286 E HA -0.201 3.974 4.350 -0.292 0.000 0.193 286 E C 1.907 178.360 176.600 -0.245 0.000 0.989 286 E CA 1.083 57.377 56.400 -0.178 0.000 0.800 286 E CB -0.019 29.547 29.700 -0.224 0.000 0.746 286 E HN 0.298 nan 8.360 nan 0.000 0.452 287 A N 1.230 123.861 122.820 -0.316 0.000 1.877 287 A HA -0.127 4.018 4.320 -0.292 0.000 0.216 287 A C 2.411 179.799 177.584 -0.327 0.000 1.186 287 A CA 1.907 53.737 52.037 -0.346 0.000 0.620 287 A CB -0.847 17.953 19.000 -0.332 0.000 0.822 287 A HN 0.421 nan 8.150 nan 0.000 0.443 288 A N -0.743 121.934 122.820 -0.239 0.000 1.908 288 A HA -0.036 4.109 4.320 -0.292 0.000 0.218 288 A C 2.251 179.713 177.584 -0.203 0.000 1.181 288 A CA 1.827 53.741 52.037 -0.205 0.000 0.627 288 A CB -0.995 17.934 19.000 -0.118 0.000 0.818 288 A HN 0.408 nan 8.150 nan 0.000 0.445 289 V N -0.054 119.760 119.914 -0.167 0.000 2.407 289 V HA -0.284 3.661 4.120 -0.292 0.000 0.248 289 V C 2.574 178.476 176.094 -0.320 0.000 1.055 289 V CA 2.159 64.374 62.300 -0.142 0.000 1.049 289 V CB -0.554 31.222 31.823 -0.079 0.000 0.662 289 V HN 0.590 nan 8.190 nan 0.000 0.455 290 M N -0.992 118.378 119.600 -0.384 0.000 2.460 290 M HA -0.144 4.161 4.480 -0.292 0.000 0.263 290 M C 1.946 177.921 176.300 -0.542 0.000 1.071 290 M CA 1.431 56.441 55.300 -0.483 0.000 1.096 290 M CB -0.329 32.035 32.600 -0.393 0.000 1.408 290 M HN 0.272 nan 8.290 nan 0.000 0.463 291 K N -0.189 119.859 120.400 -0.586 0.000 2.366 291 K HA -0.041 4.104 4.320 -0.292 0.000 0.198 291 K C 1.438 177.908 176.600 -0.217 0.000 1.044 291 K CA 0.564 56.448 56.287 -0.671 0.000 0.973 291 K CB 0.193 32.245 32.500 -0.747 0.000 0.767 291 K HN 0.251 nan 8.250 nan 0.000 0.475 292 E N 0.740 120.818 120.200 -0.203 0.000 2.415 292 E HA 0.066 4.241 4.350 -0.292 0.000 0.197 292 E C 0.782 177.287 176.600 -0.158 0.000 1.007 292 E CA 0.282 56.625 56.400 -0.095 0.000 0.890 292 E CB 0.383 30.085 29.700 0.004 0.000 0.891 292 E HN 0.393 nan 8.360 nan 0.000 0.496 293 I N -1.646 118.754 120.570 -0.284 0.000 2.474 293 I HA 0.542 4.537 4.170 -0.292 0.000 0.294 293 I C -0.532 175.492 176.117 -0.156 0.000 1.005 293 I CA -0.939 60.223 61.300 -0.230 0.000 1.113 293 I CB 1.934 39.639 38.000 -0.492 0.000 1.289 293 I HN -0.308 nan 8.210 nan 0.000 0.436 294 K N 5.186 125.535 120.400 -0.085 0.000 2.581 294 K HA 0.440 4.585 4.320 -0.292 0.000 0.249 294 K C -1.809 174.545 176.600 -0.410 0.000 0.966 294 K CA -0.546 55.637 56.287 -0.174 0.000 0.811 294 K CB 1.357 33.820 32.500 -0.062 0.000 1.223 294 K HN 0.886 nan 8.250 nan 0.000 0.438 295 H N 4.010 122.788 119.070 -0.487 0.000 3.079 295 H HA 0.212 4.590 4.556 -0.296 0.000 0.356 295 H C -2.530 172.618 175.328 -0.300 0.000 1.221 295 H CA -1.417 54.291 56.048 -0.565 0.000 1.185 295 H CB 2.408 31.623 29.762 -0.912 0.000 1.882 295 H HN 0.322 nan 8.280 nan 0.000 0.543 296 P HA -0.085 nan 4.420 nan 0.000 0.217 296 P C -0.067 177.208 177.300 -0.041 0.000 1.148 296 P CA 1.521 64.468 63.100 -0.256 0.000 0.828 296 P CB 0.265 31.758 31.700 -0.345 0.000 0.783 297 N N -1.383 117.451 118.700 0.223 0.000 2.328 297 N HA 0.216 4.781 4.740 -0.292 0.000 0.247 297 N C -0.507 175.030 175.510 0.045 0.000 1.165 297 N CA -0.067 53.042 53.050 0.098 0.000 0.873 297 N CB 0.174 38.687 38.487 0.044 0.000 1.125 297 N HN 0.075 nan 8.380 nan 0.000 0.513 298 L N 0.809 122.070 121.223 0.064 0.000 2.349 298 L HA 0.431 4.596 4.340 -0.292 0.000 0.278 298 L C -0.237 176.690 176.870 0.094 0.000 0.996 298 L CA -1.049 53.850 54.840 0.098 0.000 0.825 298 L CB 2.144 44.206 42.059 0.005 0.000 1.243 298 L HN -0.067 nan 8.230 nan 0.000 0.412 299 V N 3.580 123.584 119.914 0.150 0.000 2.617 299 V HA -0.060 3.885 4.120 -0.292 0.000 0.304 299 V C 0.243 176.394 176.094 0.094 0.000 1.040 299 V CA 0.176 62.525 62.300 0.082 0.000 1.149 299 V CB 1.390 33.225 31.823 0.020 0.000 0.914 299 V HN 0.807 nan 8.190 nan 0.000 0.487 300 Q N 5.030 124.853 119.800 0.039 0.000 2.295 300 Q HA 0.340 4.505 4.340 -0.292 0.000 0.259 300 Q C -0.663 175.357 176.000 0.033 0.000 0.976 300 Q CA -0.169 55.650 55.803 0.026 0.000 0.923 300 Q CB 1.229 29.988 28.738 0.036 0.000 1.185 300 Q HN 0.761 nan 8.270 nan 0.000 0.410 301 L N 4.481 125.694 121.223 -0.016 0.000 2.490 301 L HA 0.041 4.206 4.340 -0.292 0.000 0.274 301 L C -0.329 176.627 176.870 0.143 0.000 1.201 301 L CA 0.483 55.294 54.840 -0.047 0.000 0.869 301 L CB 0.424 42.294 42.059 -0.316 0.000 1.123 301 L HN 0.870 nan 8.230 nan 0.000 0.484 302 L N 4.194 125.498 121.223 0.135 0.000 2.467 302 L HA 0.595 4.760 4.340 -0.292 0.000 0.213 302 L C 0.895 177.891 176.870 0.210 0.000 1.053 302 L CA 0.841 55.794 54.840 0.188 0.000 0.847 302 L CB -0.405 41.708 42.059 0.090 0.000 1.075 302 L HN 0.837 nan 8.230 nan 0.000 0.479 303 G N -1.371 107.506 108.800 0.129 0.000 2.441 303 G HA2 0.533 4.318 3.960 -0.292 0.000 0.294 303 G HA3 0.533 4.318 3.960 -0.292 0.000 0.294 303 G C -1.903 173.027 174.900 0.049 0.000 1.393 303 G CA 0.148 45.337 45.100 0.149 0.000 0.796 303 G HN 0.155 nan 8.290 nan 0.000 0.494 304 V N -4.004 115.948 119.914 0.062 0.000 3.159 304 V HA 0.830 4.775 4.120 -0.292 0.000 0.308 304 V C -0.732 175.389 176.094 0.044 0.000 1.190 304 V CA -1.101 61.222 62.300 0.039 0.000 1.037 304 V CB 1.615 33.419 31.823 -0.032 0.000 1.060 304 V HN 1.255 nan 8.190 nan 0.000 0.437 305 C N 2.030 121.374 119.300 0.072 0.000 2.814 305 C HA 0.676 4.961 4.460 -0.292 0.000 0.269 305 C C 0.912 175.901 174.990 -0.002 0.000 1.090 305 C CA 0.366 59.387 59.018 0.005 0.000 1.492 305 C CB -0.153 27.526 27.740 -0.102 0.000 1.825 305 C HN 1.099 nan 8.230 nan 0.000 0.442 306 T N -1.943 112.539 114.554 -0.120 0.000 3.339 306 T HA 0.192 4.367 4.350 -0.292 0.000 0.292 306 T C 1.062 175.598 174.700 -0.273 0.000 1.012 306 T CA -0.325 61.512 62.100 -0.439 0.000 0.937 306 T CB -0.073 68.471 68.868 -0.539 0.000 1.164 306 T HN 0.549 nan 8.240 nan 0.000 0.509 307 R N 1.478 121.957 120.500 -0.035 0.000 2.090 307 R HA 0.195 4.360 4.340 -0.292 0.000 0.219 307 R C 0.765 177.154 176.300 0.147 0.000 1.100 307 R CA 0.836 56.953 56.100 0.027 0.000 0.991 307 R CB 0.131 30.438 30.300 0.012 0.000 0.893 307 R HN 0.574 nan 8.270 nan 0.000 0.443 308 E N 0.592 120.920 120.200 0.213 0.000 2.413 308 E HA 0.381 4.556 4.350 -0.292 0.000 0.277 308 E C -3.037 173.653 176.600 0.151 0.000 0.958 308 E CA -2.822 53.689 56.400 0.185 0.000 0.779 308 E CB 1.908 31.633 29.700 0.043 0.000 1.278 308 E HN -0.252 nan 8.360 nan 0.000 0.456 309 P HA 0.310 nan 4.420 nan 0.000 0.277 309 P C -2.293 174.874 177.300 -0.222 0.000 1.240 309 P CA -0.957 61.911 63.100 -0.387 0.000 0.798 309 P CB 0.035 31.419 31.700 -0.526 0.000 0.979 310 P HA 0.187 nan 4.420 nan 0.000 0.280 310 P C -0.695 176.510 177.300 -0.158 0.000 1.244 310 P CA -0.052 62.892 63.100 -0.260 0.000 0.784 310 P CB 0.560 32.182 31.700 -0.129 0.000 0.913 311 F N 1.975 121.797 119.950 -0.213 0.000 2.459 311 F HA 0.181 4.533 4.527 -0.292 0.000 0.346 311 F C 0.600 176.515 175.800 0.192 0.000 1.128 311 F CA -0.256 57.670 58.000 -0.123 0.000 1.268 311 F CB 0.473 39.307 39.000 -0.277 0.000 1.161 311 F HN 0.261 nan 8.300 nan 0.000 0.583 312 Y N 2.319 122.851 120.300 0.386 0.000 2.536 312 Y HA 0.577 4.953 4.550 -0.291 0.000 0.347 312 Y C -0.185 175.893 175.900 0.295 0.000 1.000 312 Y CA -2.093 56.207 58.100 0.334 0.000 1.051 312 Y CB 1.823 40.362 38.460 0.132 0.000 1.259 312 Y HN 0.295 nan 8.280 nan 0.000 0.468 313 I N 4.481 125.248 120.570 0.329 0.000 2.468 313 I HA 0.364 4.359 4.170 -0.292 0.000 0.284 313 I C -0.987 175.142 176.117 0.019 0.000 1.038 313 I CA -0.450 60.869 61.300 0.031 0.000 1.083 313 I CB 1.396 39.269 38.000 -0.212 0.000 1.223 313 I HN 0.362 nan 8.210 nan 0.000 0.443 314 I N 7.399 127.968 120.570 -0.002 0.000 2.304 314 I HA 0.437 4.432 4.170 -0.292 0.000 0.291 314 I C -0.177 175.929 176.117 -0.019 0.000 1.018 314 I CA -0.136 61.145 61.300 -0.030 0.000 1.260 314 I CB 0.877 38.823 38.000 -0.089 0.000 1.390 314 I HN 0.353 nan 8.210 nan 0.000 0.475 315 I N 5.279 125.852 120.570 0.005 0.000 2.740 315 I HA 0.282 4.277 4.170 -0.292 0.000 0.303 315 I C 0.084 176.245 176.117 0.074 0.000 1.044 315 I CA -0.970 60.345 61.300 0.025 0.000 1.064 315 I CB 1.965 39.963 38.000 -0.003 0.000 1.249 315 I HN 0.607 nan 8.210 nan 0.000 0.433 316 E N 3.268 123.517 120.200 0.082 0.000 2.442 316 E HA 0.043 4.218 4.350 -0.292 0.000 0.262 316 E C -1.161 175.518 176.600 0.132 0.000 1.004 316 E CA -0.165 56.307 56.400 0.120 0.000 0.928 316 E CB 0.743 30.497 29.700 0.090 0.000 0.937 316 E HN 0.399 nan 8.360 nan 0.000 0.446 317 F N 3.577 123.537 119.950 0.017 0.000 2.411 317 F HA 0.254 4.607 4.527 -0.290 0.000 0.350 317 F C -0.394 175.405 175.800 -0.001 0.000 1.114 317 F CA -1.095 56.904 58.000 -0.001 0.000 1.135 317 F CB 0.987 39.991 39.000 0.008 0.000 1.120 317 F HN 0.385 nan 8.300 nan 0.000 0.495 318 M N 6.142 125.461 119.600 -0.467 0.000 2.077 318 M HA 0.116 4.421 4.480 -0.292 0.000 0.348 318 M C 1.452 177.513 176.300 -0.397 0.000 1.252 318 M CA -0.198 54.930 55.300 -0.287 0.000 1.096 318 M CB 0.648 33.102 32.600 -0.243 0.000 1.568 318 M HN 0.800 nan 8.290 nan 0.000 0.456 319 T N 0.061 114.583 114.554 -0.055 0.000 2.822 319 T HA -0.194 3.981 4.350 -0.292 0.000 0.270 319 T C 1.118 175.674 174.700 -0.240 0.000 1.064 319 T CA 1.595 63.687 62.100 -0.013 0.000 1.131 319 T CB -0.372 68.493 68.868 -0.005 0.000 0.858 319 T HN 0.603 nan 8.240 nan 0.000 0.483 320 Y N 2.110 122.377 120.300 -0.056 0.000 2.468 320 Y HA 0.456 4.845 4.550 -0.268 0.000 0.268 320 Y C 1.888 177.774 175.900 -0.023 0.000 1.177 320 Y CA -0.128 57.958 58.100 -0.024 0.000 1.265 320 Y CB -0.197 38.189 38.460 -0.123 0.000 1.103 320 Y HN 0.654 nan 8.280 nan 0.000 0.522 321 G N 1.312 110.081 108.800 -0.052 0.000 2.593 321 G HA2 -0.343 3.442 3.960 -0.292 0.000 0.237 321 G HA3 -0.343 3.442 3.960 -0.292 0.000 0.237 321 G C -0.360 174.526 174.900 -0.024 0.000 1.312 321 G CA -0.291 44.779 45.100 -0.049 0.000 0.896 321 G HN 0.594 nan 8.290 nan 0.000 0.574 322 N N -0.389 118.344 118.700 0.055 0.000 2.515 322 N HA 0.511 5.076 4.740 -0.292 0.000 0.279 322 N C 1.232 176.812 175.510 0.115 0.000 1.164 322 N CA -0.101 52.989 53.050 0.066 0.000 0.982 322 N CB 1.355 39.943 38.487 0.168 0.000 1.170 322 N HN 0.862 nan 8.380 nan 0.000 0.474 323 L N 1.166 122.436 121.223 0.078 0.000 2.083 323 L HA 0.001 4.166 4.340 -0.292 0.000 0.209 323 L C 1.704 178.677 176.870 0.171 0.000 1.083 323 L CA 1.318 56.231 54.840 0.121 0.000 0.752 323 L CB -0.948 41.135 42.059 0.041 0.000 0.899 323 L HN 0.825 nan 8.230 nan 0.000 0.433 324 L N -0.520 120.786 121.223 0.137 0.000 2.017 324 L HA -0.211 3.954 4.340 -0.292 0.000 0.208 324 L C 2.050 179.006 176.870 0.144 0.000 1.073 324 L CA 2.010 56.934 54.840 0.139 0.000 0.745 324 L CB -0.965 41.173 42.059 0.132 0.000 0.894 324 L HN 0.301 nan 8.230 nan 0.000 0.432 325 D N -1.767 118.723 120.400 0.149 0.000 2.144 325 D HA -0.224 4.241 4.640 -0.292 0.000 0.200 325 D C 2.000 178.398 176.300 0.163 0.000 0.978 325 D CA 1.330 55.412 54.000 0.137 0.000 0.833 325 D CB -0.272 40.606 40.800 0.130 0.000 0.961 325 D HN 0.465 nan 8.370 nan 0.000 0.470 326 Y N 1.534 121.893 120.300 0.098 0.000 2.145 326 Y HA -0.159 4.210 4.550 -0.300 0.000 0.286 326 Y C 2.193 178.162 175.900 0.115 0.000 1.145 326 Y CA 1.323 59.493 58.100 0.116 0.000 1.148 326 Y CB -0.403 38.127 38.460 0.117 0.000 0.981 326 Y HN -0.096 nan 8.280 nan 0.000 0.507 327 L N -0.385 120.912 121.223 0.123 0.000 2.093 327 L HA -0.207 3.958 4.340 -0.292 0.000 0.208 327 L C 2.520 179.435 176.870 0.076 0.000 1.085 327 L CA 1.409 56.303 54.840 0.090 0.000 0.755 327 L CB -0.469 41.662 42.059 0.121 0.000 0.904 327 L HN 0.123 nan 8.230 nan 0.000 0.435 328 R N -0.020 120.519 120.500 0.065 0.000 2.189 328 R HA -0.126 4.039 4.340 -0.292 0.000 0.223 328 R C 1.369 177.666 176.300 -0.004 0.000 1.092 328 R CA 1.004 57.131 56.100 0.045 0.000 0.989 328 R CB 0.021 30.358 30.300 0.061 0.000 0.876 328 R HN 0.454 nan 8.270 nan 0.000 0.457 329 E N -0.564 119.613 120.200 -0.039 0.000 2.526 329 E HA 0.026 4.201 4.350 -0.292 0.000 0.208 329 E C 0.333 176.859 176.600 -0.123 0.000 0.997 329 E CA -0.307 56.059 56.400 -0.058 0.000 0.961 329 E CB 0.544 30.236 29.700 -0.014 0.000 1.030 329 E HN 0.317 nan 8.360 nan 0.000 0.483 330 C N 0.797 119.970 119.300 -0.212 0.000 2.649 330 C HA 0.319 4.604 4.460 -0.292 0.000 0.377 330 C C 0.578 175.474 174.990 -0.156 0.000 1.321 330 C CA -1.241 57.620 59.018 -0.261 0.000 2.368 330 C CB 0.261 27.770 27.740 -0.384 0.000 2.597 330 C HN 0.189 nan 8.230 nan 0.000 0.678 331 N N 1.071 119.706 118.700 -0.107 0.000 2.414 331 N HA 0.236 4.801 4.740 -0.292 0.000 0.256 331 N C 0.888 176.350 175.510 -0.080 0.000 1.029 331 N CA -0.213 52.790 53.050 -0.079 0.000 0.948 331 N CB 0.600 39.071 38.487 -0.026 0.000 1.102 331 N HN 0.729 nan 8.380 nan 0.000 0.496 332 R N 1.764 122.172 120.500 -0.153 0.000 2.235 332 R HA -0.102 4.063 4.340 -0.292 0.000 0.213 332 R C 1.686 177.960 176.300 -0.044 0.000 1.059 332 R CA 0.919 56.920 56.100 -0.166 0.000 0.997 332 R CB 0.143 30.201 30.300 -0.404 0.000 0.884 332 R HN 0.728 nan 8.270 nan 0.000 0.462 333 Q N 0.600 120.381 119.800 -0.032 0.000 2.245 333 Q HA -0.115 4.050 4.340 -0.292 0.000 0.201 333 Q C 1.683 177.702 176.000 0.033 0.000 0.955 333 Q CA 1.160 56.963 55.803 0.000 0.000 0.870 333 Q CB 0.023 28.758 28.738 -0.006 0.000 0.945 333 Q HN 0.400 nan 8.270 nan 0.000 0.461 334 E N 1.158 121.385 120.200 0.045 0.000 2.030 334 E HA -0.034 4.141 4.350 -0.292 0.000 0.189 334 E C 0.140 176.809 176.600 0.116 0.000 0.974 334 E CA 0.735 57.193 56.400 0.097 0.000 0.807 334 E CB 0.506 30.277 29.700 0.118 0.000 0.771 334 E HN 0.189 nan 8.360 nan 0.000 0.451 335 V N 3.659 123.628 119.914 0.091 0.000 2.153 335 V HA 0.056 4.001 4.120 -0.292 0.000 0.250 335 V C 0.291 176.466 176.094 0.134 0.000 1.334 335 V CA -0.028 62.308 62.300 0.060 0.000 1.249 335 V CB -0.359 31.529 31.823 0.108 0.000 1.371 335 V HN 0.265 nan 8.190 nan 0.000 0.498 336 S N 3.051 118.805 115.700 0.090 0.000 2.671 336 S HA 0.635 4.930 4.470 -0.292 0.000 0.272 336 S C 1.669 176.326 174.600 0.095 0.000 1.174 336 S CA -0.026 58.238 58.200 0.106 0.000 1.004 336 S CB 1.516 64.759 63.200 0.072 0.000 1.077 336 S HN 0.622 nan 8.310 nan 0.000 0.553 337 A N 0.146 123.019 122.820 0.089 0.000 1.948 337 A HA -0.082 4.063 4.320 -0.292 0.000 0.220 337 A C 2.211 179.853 177.584 0.096 0.000 1.177 337 A CA 1.933 54.014 52.037 0.073 0.000 0.636 337 A CB -1.366 17.670 19.000 0.060 0.000 0.815 337 A HN 1.056 nan 8.150 nan 0.000 0.449 338 V N -0.434 119.544 119.914 0.106 0.000 2.548 338 V HA -0.139 3.806 4.120 -0.292 0.000 0.249 338 V C 2.318 178.568 176.094 0.260 0.000 1.055 338 V CA 2.153 64.559 62.300 0.176 0.000 1.065 338 V CB -0.237 31.650 31.823 0.106 0.000 0.681 338 V HN 0.328 nan 8.190 nan 0.000 0.462 339 V N 0.220 120.221 119.914 0.146 0.000 2.427 339 V HA -0.191 3.754 4.120 -0.292 0.000 0.248 339 V C 2.390 178.520 176.094 0.061 0.000 1.051 339 V CA 2.043 64.402 62.300 0.098 0.000 1.048 339 V CB -0.520 31.226 31.823 -0.128 0.000 0.666 339 V HN 0.491 nan 8.190 nan 0.000 0.456 340 L N -0.737 120.495 121.223 0.015 0.000 2.093 340 L HA -0.152 4.013 4.340 -0.292 0.000 0.208 340 L C 2.404 179.273 176.870 -0.002 0.000 1.085 340 L CA 1.432 56.236 54.840 -0.060 0.000 0.755 340 L CB -0.547 41.433 42.059 -0.132 0.000 0.904 340 L HN 0.306 nan 8.230 nan 0.000 0.435 341 L N -1.474 119.829 121.223 0.134 0.000 2.093 341 L HA -0.252 3.913 4.340 -0.292 0.000 0.208 341 L C 2.679 179.626 176.870 0.129 0.000 1.085 341 L CA 1.131 56.117 54.840 0.243 0.000 0.755 341 L CB -0.644 41.657 42.059 0.404 0.000 0.904 341 L HN 0.215 nan 8.230 nan 0.000 0.435 342 Y N 0.722 120.976 120.300 -0.078 0.000 2.181 342 Y HA -0.257 4.476 4.550 0.305 0.000 0.288 342 Y C 2.497 178.221 175.900 -0.293 0.000 1.146 342 Y CA 1.417 59.236 58.100 -0.468 0.000 1.164 342 Y CB -0.284 37.982 38.460 -0.322 0.000 0.982 342 Y HN 0.068 nan 8.280 nan 0.000 0.515 343 M N -0.477 118.961 119.600 -0.270 0.000 2.086 343 M HA -0.194 4.111 4.480 -0.292 0.000 0.261 343 M C 2.495 178.610 176.300 -0.308 0.000 1.067 343 M CA 1.900 57.005 55.300 -0.324 0.000 1.116 343 M CB -0.614 31.867 32.600 -0.199 0.000 1.348 343 M HN 0.338 nan 8.290 nan 0.000 0.407 344 A N -0.147 122.480 122.820 -0.322 0.000 1.933 344 A HA -0.148 3.997 4.320 -0.292 0.000 0.218 344 A C 2.192 179.561 177.584 -0.358 0.000 1.175 344 A CA 2.212 53.970 52.037 -0.465 0.000 0.628 344 A CB -1.177 17.224 19.000 -0.999 0.000 0.814 344 A HN 0.481 nan 8.150 nan 0.000 0.444 345 T N 0.060 114.452 114.554 -0.270 0.000 2.708 345 T HA -0.198 3.977 4.350 -0.292 0.000 0.266 345 T C 2.076 176.758 174.700 -0.031 0.000 1.037 345 T CA 1.815 63.878 62.100 -0.060 0.000 1.146 345 T CB -0.284 68.530 68.868 -0.090 0.000 0.865 345 T HN 0.635 nan 8.240 nan 0.000 0.435 346 Q N 0.130 119.794 119.800 -0.227 0.000 2.084 346 Q HA -0.003 4.162 4.340 -0.292 0.000 0.202 346 Q C 2.388 178.300 176.000 -0.147 0.000 0.978 346 Q CA 1.231 56.905 55.803 -0.214 0.000 0.844 346 Q CB -0.347 28.156 28.738 -0.392 0.000 0.898 346 Q HN 0.519 nan 8.270 nan 0.000 0.426 347 I N 0.664 121.154 120.570 -0.134 0.000 2.179 347 I HA -0.271 3.724 4.170 -0.292 0.000 0.242 347 I C 2.506 178.547 176.117 -0.126 0.000 1.088 347 I CA 1.348 62.599 61.300 -0.082 0.000 1.357 347 I CB -0.381 37.645 38.000 0.044 0.000 1.051 347 I HN 0.223 nan 8.210 nan 0.000 0.409 348 S N -0.729 114.928 115.700 -0.071 0.000 2.447 348 S HA -0.167 4.128 4.470 -0.292 0.000 0.233 348 S C 2.071 176.542 174.600 -0.215 0.000 1.006 348 S CA 1.318 59.397 58.200 -0.203 0.000 0.957 348 S CB -0.427 62.751 63.200 -0.036 0.000 0.773 348 S HN 0.410 nan 8.310 nan 0.000 0.507 349 S N 1.869 117.446 115.700 -0.205 0.000 2.368 349 S HA 0.091 4.386 4.470 -0.292 0.000 0.224 349 S C 2.130 176.438 174.600 -0.488 0.000 1.029 349 S CA 1.022 58.963 58.200 -0.432 0.000 0.988 349 S CB -0.829 62.236 63.200 -0.225 0.000 0.838 349 S HN 0.759 nan 8.310 nan 0.000 0.462 350 A N 1.742 124.254 122.820 -0.514 0.000 1.898 350 A HA 0.007 4.152 4.320 -0.292 0.000 0.216 350 A C 2.195 179.487 177.584 -0.488 0.000 1.181 350 A CA 1.564 53.182 52.037 -0.698 0.000 0.620 350 A CB -0.535 18.232 19.000 -0.389 0.000 0.819 350 A HN 0.543 nan 8.150 nan 0.000 0.442 351 M N -0.553 118.708 119.600 -0.564 0.000 2.319 351 M HA -0.057 4.248 4.480 -0.292 0.000 0.265 351 M C 1.914 177.858 176.300 -0.592 0.000 1.068 351 M CA 1.434 56.225 55.300 -0.848 0.000 1.118 351 M CB -1.307 30.121 32.600 -1.952 0.000 1.395 351 M HN 0.713 nan 8.290 nan 0.000 0.435 352 E N -0.315 119.669 120.200 -0.359 0.000 2.072 352 E HA -0.241 3.934 4.350 -0.292 0.000 0.191 352 E C 2.077 178.635 176.600 -0.070 0.000 0.985 352 E CA 1.100 57.440 56.400 -0.100 0.000 0.801 352 E CB -0.205 29.443 29.700 -0.086 0.000 0.750 352 E HN 0.482 nan 8.360 nan 0.000 0.452 353 Y N 1.325 121.471 120.300 -0.257 0.000 2.114 353 Y HA -0.211 4.165 4.550 -0.289 0.000 0.284 353 Y C 1.935 177.754 175.900 -0.134 0.000 1.143 353 Y CA 1.805 59.798 58.100 -0.178 0.000 1.135 353 Y CB -0.327 37.966 38.460 -0.279 0.000 0.980 353 Y HN 0.017 nan 8.280 nan 0.000 0.499 354 L N 0.370 121.482 121.223 -0.185 0.000 2.046 354 L HA -0.229 3.936 4.340 -0.292 0.000 0.208 354 L C 2.610 179.439 176.870 -0.068 0.000 1.077 354 L CA 2.032 56.763 54.840 -0.182 0.000 0.747 354 L CB -0.774 41.242 42.059 -0.072 0.000 0.896 354 L HN 0.384 nan 8.230 nan 0.000 0.432 355 E N 0.967 121.148 120.200 -0.030 0.000 2.058 355 E HA -0.310 3.865 4.350 -0.292 0.000 0.194 355 E C 2.252 178.864 176.600 0.019 0.000 0.997 355 E CA 1.628 58.072 56.400 0.073 0.000 0.801 355 E CB -0.011 29.798 29.700 0.182 0.000 0.746 355 E HN 0.310 nan 8.360 nan 0.000 0.450 356 K N 0.549 120.925 120.400 -0.039 0.000 2.103 356 K HA -0.154 3.991 4.320 -0.292 0.000 0.207 356 K C 1.640 178.195 176.600 -0.075 0.000 1.048 356 K CA 1.474 57.730 56.287 -0.052 0.000 0.930 356 K CB 0.061 32.519 32.500 -0.069 0.000 0.716 356 K HN 0.011 nan 8.250 nan 0.000 0.444 357 K N 0.401 120.720 120.400 -0.134 0.000 2.487 357 K HA -0.019 4.126 4.320 -0.292 0.000 0.192 357 K C 0.180 176.830 176.600 0.084 0.000 1.027 357 K CA 0.278 56.542 56.287 -0.039 0.000 1.054 357 K CB -0.017 32.409 32.500 -0.124 0.000 0.824 357 K HN 0.216 nan 8.250 nan 0.000 0.510 358 N N 0.172 118.895 118.700 0.038 0.000 2.747 358 N HA -0.196 4.369 4.740 -0.292 0.000 0.249 358 N C -1.183 174.297 175.510 -0.050 0.000 1.107 358 N CA 0.481 53.529 53.050 -0.003 0.000 0.707 358 N CB -1.376 37.076 38.487 -0.059 0.000 1.054 358 N HN 0.075 nan 8.380 nan 0.000 0.555 359 F N 0.391 120.296 119.950 -0.075 0.000 2.440 359 F HA 0.608 4.961 4.527 -0.290 0.000 0.328 359 F C 1.113 176.902 175.800 -0.018 0.000 1.070 359 F CA -0.672 57.286 58.000 -0.070 0.000 1.011 359 F CB 0.958 39.894 39.000 -0.106 0.000 1.226 359 F HN 0.082 nan 8.300 nan 0.000 0.491 360 I N -0.750 119.926 120.570 0.176 0.000 2.689 360 I HA 0.389 4.384 4.170 -0.292 0.000 0.299 360 I C 0.149 176.361 176.117 0.159 0.000 1.059 360 I CA -0.651 60.744 61.300 0.159 0.000 1.055 360 I CB 2.069 40.130 38.000 0.101 0.000 1.243 360 I HN 0.631 nan 8.210 nan 0.000 0.425 361 H N 4.886 124.020 119.070 0.106 0.000 2.370 361 H HA 0.221 4.603 4.556 -0.290 0.000 0.304 361 H C 0.819 176.163 175.328 0.027 0.000 1.055 361 H CA 1.520 57.624 56.048 0.095 0.000 1.373 361 H CB 0.505 30.324 29.762 0.094 0.000 1.423 361 H HN 0.839 nan 8.280 nan 0.000 0.533 362 R N -0.423 120.222 120.500 0.242 0.000 3.922 362 R HA -0.159 4.006 4.340 -0.292 0.000 0.447 362 R C -0.638 175.789 176.300 0.212 0.000 1.035 362 R CA 1.137 57.301 56.100 0.107 0.000 1.289 362 R CB -1.289 28.869 30.300 -0.236 0.000 1.906 362 R HN 0.317 nan 8.270 nan 0.000 0.540 363 D N 0.162 120.840 120.400 0.463 0.000 3.118 363 D HA 0.196 4.661 4.640 -0.292 0.000 0.352 363 D C -0.588 175.805 176.300 0.156 0.000 1.498 363 D CA -0.177 53.993 54.000 0.284 0.000 0.759 363 D CB 0.311 41.212 40.800 0.169 0.000 1.251 363 D HN 0.089 nan 8.370 nan 0.000 0.504 364 L N 1.349 122.610 121.223 0.062 0.000 2.410 364 L HA 0.552 4.717 4.340 -0.292 0.000 0.273 364 L C 0.237 177.113 176.870 0.011 0.000 1.144 364 L CA 0.230 55.008 54.840 -0.103 0.000 0.863 364 L CB 0.766 42.859 42.059 0.056 0.000 1.140 364 L HN 0.259 nan 8.230 nan 0.000 0.463 365 A N 2.746 125.525 122.820 -0.069 0.000 2.583 365 A HA 0.568 4.713 4.320 -0.292 0.000 0.292 365 A C 0.181 177.760 177.584 -0.008 0.000 1.045 365 A CA 0.045 52.038 52.037 -0.074 0.000 0.672 365 A CB 0.516 19.119 19.000 -0.661 0.000 1.283 365 A HN 0.739 nan 8.150 nan 0.000 0.419 366 A N 0.927 123.816 122.820 0.114 0.000 1.940 366 A HA -0.153 3.992 4.320 -0.292 0.000 0.219 366 A C 1.950 179.565 177.584 0.050 0.000 1.176 366 A CA 2.112 54.200 52.037 0.084 0.000 0.631 366 A CB -0.649 18.439 19.000 0.147 0.000 0.814 366 A HN 1.212 nan 8.150 nan 0.000 0.446 367 R N -0.298 120.222 120.500 0.033 0.000 2.193 367 R HA -0.061 4.104 4.340 -0.292 0.000 0.229 367 R C 0.914 177.281 176.300 0.113 0.000 1.110 367 R CA 1.800 57.943 56.100 0.072 0.000 0.988 367 R CB -0.684 29.611 30.300 -0.008 0.000 0.871 367 R HN 0.616 nan 8.270 nan 0.000 0.458 368 N N -0.503 118.193 118.700 -0.007 0.000 2.270 368 N HA 0.135 4.700 4.740 -0.292 0.000 0.198 368 N C -0.804 174.622 175.510 -0.140 0.000 1.117 368 N CA -0.564 52.442 53.050 -0.073 0.000 0.845 368 N CB 0.599 39.034 38.487 -0.087 0.000 0.980 368 N HN 0.126 nan 8.380 nan 0.000 0.486 369 C N 0.966 120.208 119.300 -0.096 0.000 2.391 369 C HA 0.537 4.822 4.460 -0.292 0.000 0.339 369 C C -0.359 174.567 174.990 -0.107 0.000 1.205 369 C CA -0.852 58.097 59.018 -0.115 0.000 1.937 369 C CB 0.817 28.503 27.740 -0.089 0.000 2.341 369 C HN 0.186 nan 8.230 nan 0.000 0.516 370 L N 2.321 123.464 121.223 -0.133 0.000 2.319 370 L HA 0.761 4.926 4.340 -0.292 0.000 0.267 370 L C -0.239 176.551 176.870 -0.134 0.000 1.011 370 L CA -0.434 54.322 54.840 -0.140 0.000 0.818 370 L CB 1.812 43.762 42.059 -0.182 0.000 1.316 370 L HN 0.430 nan 8.230 nan 0.000 0.432 371 V N 0.973 120.806 119.914 -0.135 0.000 2.540 371 V HA 0.882 4.827 4.120 -0.292 0.000 0.302 371 V C 0.378 176.436 176.094 -0.060 0.000 1.035 371 V CA -0.467 61.730 62.300 -0.173 0.000 0.873 371 V CB 1.386 32.973 31.823 -0.393 0.000 0.992 371 V HN 0.886 nan 8.190 nan 0.000 0.428 372 G N 2.343 111.109 108.800 -0.056 0.000 3.107 372 G HA2 0.551 4.336 3.960 -0.292 0.000 0.232 372 G HA3 0.551 4.336 3.960 -0.292 0.000 0.232 372 G C -0.556 174.355 174.900 0.019 0.000 1.339 372 G CA -0.532 44.606 45.100 0.063 0.000 1.033 372 G HN 0.523 nan 8.290 nan 0.000 0.567 373 E N 1.008 121.253 120.200 0.074 0.000 2.404 373 E HA 0.033 4.208 4.350 -0.292 0.000 0.261 373 E C -0.036 176.492 176.600 -0.120 0.000 1.074 373 E CA -0.037 56.352 56.400 -0.018 0.000 0.917 373 E CB 0.352 30.094 29.700 0.069 0.000 0.965 373 E HN 0.470 nan 8.360 nan 0.000 0.433 374 N N 2.569 121.130 118.700 -0.232 0.000 2.721 374 N HA -0.220 4.345 4.740 -0.292 0.000 0.249 374 N C -0.560 174.899 175.510 -0.084 0.000 1.072 374 N CA 0.922 53.848 53.050 -0.207 0.000 0.710 374 N CB -1.228 37.228 38.487 -0.050 0.000 0.993 374 N HN 0.572 nan 8.380 nan 0.000 0.547 375 H N -3.629 115.407 119.070 -0.058 0.000 2.861 375 H HA -0.202 4.131 4.556 -0.371 0.000 0.289 375 H C 0.643 175.968 175.328 -0.005 0.000 1.176 375 H CA 1.078 57.111 56.048 -0.026 0.000 1.146 375 H CB -1.594 28.268 29.762 0.167 0.000 1.330 375 H HN 0.497 nan 8.280 nan 0.000 0.379 376 L N 0.459 121.702 121.223 0.034 0.000 2.453 376 L HA 0.387 4.552 4.340 -0.292 0.000 0.272 376 L C -0.018 176.779 176.870 -0.121 0.000 1.182 376 L CA 0.036 54.857 54.840 -0.031 0.000 0.858 376 L CB 0.959 43.012 42.059 -0.010 0.000 1.120 376 L HN 0.024 nan 8.230 nan 0.000 0.474 377 V N 5.198 125.001 119.914 -0.185 0.000 2.709 377 V HA 0.586 4.531 4.120 -0.292 0.000 0.308 377 V C -0.343 175.665 176.094 -0.143 0.000 1.062 377 V CA -0.879 61.315 62.300 -0.177 0.000 0.901 377 V CB 1.919 33.610 31.823 -0.220 0.000 1.003 377 V HN 0.804 nan 8.190 nan 0.000 0.425 378 K N 2.676 123.005 120.400 -0.118 0.000 2.422 378 K HA 0.692 4.837 4.320 -0.292 0.000 0.251 378 K C -1.343 175.196 176.600 -0.103 0.000 0.933 378 K CA -0.846 55.389 56.287 -0.087 0.000 0.798 378 K CB 2.893 35.358 32.500 -0.058 0.000 1.238 378 K HN 0.380 nan 8.250 nan 0.000 0.428 379 V N 1.990 121.855 119.914 -0.081 0.000 2.583 379 V HA 0.464 4.409 4.120 -0.292 0.000 0.287 379 V C 0.154 176.140 176.094 -0.180 0.000 1.051 379 V CA 0.050 62.276 62.300 -0.123 0.000 1.010 379 V CB 1.104 32.873 31.823 -0.090 0.000 0.988 379 V HN 0.991 nan 8.190 nan 0.000 0.478 380 A N 3.164 125.774 122.820 -0.350 0.000 2.507 380 A HA 0.740 4.885 4.320 -0.292 0.000 0.284 380 A C -0.210 176.926 177.584 -0.748 0.000 1.281 380 A CA -0.291 51.373 52.037 -0.621 0.000 0.744 380 A CB 0.898 19.663 19.000 -0.392 0.000 1.332 380 A HN 0.824 nan 8.150 nan 0.000 0.454 381 D N -1.512 118.445 120.400 -0.737 0.000 3.620 381 D HA -0.142 4.323 4.640 -0.292 0.000 0.237 381 D C -0.664 175.237 176.300 -0.665 0.000 1.111 381 D CA 0.703 54.397 54.000 -0.510 0.000 1.070 381 D CB -1.321 39.324 40.800 -0.259 0.000 0.891 381 D HN 0.449 nan 8.370 nan 0.000 0.412 382 F N 0.192 120.002 119.950 -0.233 0.000 2.660 382 F HA 0.321 4.671 4.527 -0.294 0.000 0.297 382 F C 2.322 177.957 175.800 -0.275 0.000 1.132 382 F CA -0.021 57.779 58.000 -0.334 0.000 1.372 382 F CB 0.501 39.343 39.000 -0.264 0.000 1.003 382 F HN 0.360 nan 8.300 nan 0.000 0.524 383 G N 0.478 109.197 108.800 -0.134 0.000 2.462 383 G HA2 -0.185 3.600 3.960 -0.292 0.000 0.220 383 G HA3 -0.185 3.600 3.960 -0.292 0.000 0.220 383 G C 1.375 176.210 174.900 -0.109 0.000 1.121 383 G CA 0.743 45.783 45.100 -0.100 0.000 0.758 383 G HN 0.433 nan 8.290 nan 0.000 0.559 384 L N 0.841 121.969 121.223 -0.158 0.000 2.693 384 L HA 0.232 4.397 4.340 -0.292 0.000 0.235 384 L C 0.571 177.303 176.870 -0.229 0.000 1.127 384 L CA -0.357 54.376 54.840 -0.179 0.000 0.914 384 L CB 0.431 42.402 42.059 -0.147 0.000 1.193 384 L HN -0.016 nan 8.230 nan 0.000 0.502 385 S N 1.253 116.840 115.700 -0.188 0.000 2.572 385 S HA 0.368 4.663 4.470 -0.292 0.000 0.279 385 S C 0.157 174.703 174.600 -0.091 0.000 1.341 385 S CA -0.160 57.975 58.200 -0.109 0.000 1.043 385 S CB 0.706 63.910 63.200 0.006 0.000 0.887 385 S HN 0.222 nan 8.310 nan 0.000 0.516 386 R N 0.757 121.210 120.500 -0.078 0.000 2.698 386 R HA 0.388 4.553 4.340 -0.292 0.000 0.275 386 R C -1.451 174.663 176.300 -0.310 0.000 1.001 386 R CA -0.936 55.047 56.100 -0.196 0.000 0.896 386 R CB 1.548 31.586 30.300 -0.436 0.000 1.218 386 R HN 0.501 nan 8.270 nan 0.000 0.462 387 L N 2.647 123.512 121.223 -0.596 0.000 2.265 387 L HA 0.434 4.599 4.340 -0.292 0.000 0.288 387 L C -0.266 176.320 176.870 -0.473 0.000 1.058 387 L CA 0.167 54.350 54.840 -1.095 0.000 0.809 387 L CB 0.790 42.172 42.059 -1.128 0.000 1.179 387 L HN 0.525 nan 8.230 nan 0.000 0.429 388 M N 3.574 122.971 119.600 -0.339 0.000 2.342 388 M HA 0.284 4.589 4.480 -0.292 0.000 0.332 388 M C 1.112 177.345 176.300 -0.112 0.000 1.166 388 M CA -0.085 55.134 55.300 -0.134 0.000 1.086 388 M CB 1.636 34.211 32.600 -0.041 0.000 1.541 388 M HN 0.826 nan 8.290 nan 0.000 0.462 389 T N -2.106 112.422 114.554 -0.044 0.000 3.042 389 T HA 0.266 4.441 4.350 -0.292 0.000 0.245 389 T C 0.827 175.517 174.700 -0.016 0.000 1.029 389 T CA 0.307 62.385 62.100 -0.037 0.000 1.120 389 T CB 0.029 68.885 68.868 -0.019 0.000 0.917 389 T HN 0.748 nan 8.240 nan 0.000 0.467 390 G N 0.363 109.166 108.800 0.005 0.000 2.828 390 G HA2 0.468 4.253 3.960 -0.292 0.000 0.244 390 G HA3 0.468 4.253 3.960 -0.292 0.000 0.244 390 G C -0.442 174.470 174.900 0.021 0.000 1.365 390 G CA -0.383 44.724 45.100 0.012 0.000 1.041 390 G HN 0.099 nan 8.290 nan 0.000 0.560 391 D N -0.358 120.057 120.400 0.025 0.000 2.339 391 D HA 0.124 4.589 4.640 -0.292 0.000 0.217 391 D C 1.026 177.360 176.300 0.057 0.000 1.050 391 D CA 0.824 54.844 54.000 0.034 0.000 0.856 391 D CB 0.500 41.314 40.800 0.024 0.000 0.922 391 D HN 0.445 nan 8.370 nan 0.000 0.518 392 T N -2.629 111.965 114.554 0.067 0.000 2.900 392 T HA 0.473 4.648 4.350 -0.292 0.000 0.303 392 T C -1.313 173.477 174.700 0.151 0.000 1.142 392 T CA -0.937 61.223 62.100 0.101 0.000 1.007 392 T CB 2.400 71.300 68.868 0.054 0.000 1.156 392 T HN -0.044 nan 8.240 nan 0.000 0.490 393 Y N 1.006 121.357 120.300 0.085 0.000 2.391 393 Y HA 0.602 4.978 4.550 -0.291 0.000 0.341 393 Y C -0.788 175.206 175.900 0.157 0.000 0.965 393 Y CA -0.498 57.656 58.100 0.091 0.000 1.067 393 Y CB 2.175 40.674 38.460 0.064 0.000 1.199 393 Y HN 0.896 nan 8.280 nan 0.000 0.450 394 T N 6.134 120.330 114.554 -0.596 0.000 2.758 394 T HA 0.705 4.880 4.350 -0.292 0.000 0.285 394 T C -0.013 174.361 174.700 -0.544 0.000 0.981 394 T CA -0.443 61.462 62.100 -0.325 0.000 0.965 394 T CB 0.878 69.646 68.868 -0.167 0.000 0.927 394 T HN 0.840 nan 8.240 nan 0.000 0.448 395 A N 3.182 126.002 122.820 0.001 0.000 2.346 395 A HA 0.463 4.608 4.320 -0.292 0.000 0.252 395 A C 0.285 177.996 177.584 0.213 0.000 1.089 395 A CA -0.473 51.683 52.037 0.198 0.000 0.797 395 A CB -0.075 19.263 19.000 0.564 0.000 1.047 395 A HN 0.849 nan 8.150 nan 0.000 0.494 396 H N -0.348 118.817 119.070 0.158 0.000 2.983 396 H HA 0.263 4.645 4.556 -0.291 0.000 0.361 396 H C 0.912 176.296 175.328 0.093 0.000 1.145 396 H CA 0.622 56.724 56.048 0.091 0.000 1.404 396 H CB 0.048 29.858 29.762 0.080 0.000 1.356 396 H HN 0.792 nan 8.280 nan 0.000 0.612 397 A N 0.472 123.400 122.820 0.181 0.000 2.354 397 A HA 0.472 4.617 4.320 -0.292 0.000 0.269 397 A C 1.518 179.158 177.584 0.093 0.000 1.109 397 A CA 0.241 52.346 52.037 0.113 0.000 0.800 397 A CB -0.182 18.855 19.000 0.062 0.000 1.045 397 A HN 1.031 nan 8.150 nan 0.000 0.489 398 G N 0.244 109.086 108.800 0.069 0.000 2.234 398 G HA2 0.088 3.873 3.960 -0.292 0.000 0.260 398 G HA3 0.088 3.873 3.960 -0.292 0.000 0.260 398 G C 0.719 175.628 174.900 0.014 0.000 0.987 398 G CA 0.571 45.692 45.100 0.035 0.000 0.625 398 G HN 2.206 nan 8.290 nan 0.000 0.532 399 A N 0.099 122.941 122.820 0.037 0.000 2.483 399 A HA 0.606 4.751 4.320 -0.292 0.000 0.238 399 A C 0.523 177.981 177.584 -0.211 0.000 1.070 399 A CA 1.017 52.996 52.037 -0.097 0.000 0.770 399 A CB 0.292 19.265 19.000 -0.046 0.000 1.008 399 A HN 0.621 nan 8.150 nan 0.000 0.497 400 K N 0.413 120.531 120.400 -0.471 0.000 2.385 400 K HA 0.747 4.892 4.320 -0.292 0.000 0.248 400 K C -1.536 174.641 176.600 -0.704 0.000 0.955 400 K CA -0.365 55.706 56.287 -0.359 0.000 0.816 400 K CB 1.938 34.352 32.500 -0.144 0.000 1.250 400 K HN 0.537 nan 8.250 nan 0.000 0.434 401 F N 0.059 120.068 119.950 0.099 0.000 2.640 401 F HA 0.381 4.733 4.527 -0.292 0.000 0.324 401 F C -2.172 173.706 175.800 0.130 0.000 1.077 401 F CA -2.621 55.458 58.000 0.131 0.000 0.965 401 F CB 0.776 39.913 39.000 0.228 0.000 1.351 401 F HN 0.269 nan 8.300 nan 0.000 0.487 402 P HA 0.213 nan 4.420 nan 0.000 0.263 402 P C 0.981 178.517 177.300 0.394 0.000 1.276 402 P CA 0.430 63.732 63.100 0.337 0.000 0.986 402 P CB -0.026 31.858 31.700 0.306 0.000 1.105 403 I N 2.027 122.762 120.570 0.274 0.000 2.143 403 I HA -0.363 3.632 4.170 -0.292 0.000 0.245 403 I C 1.883 178.101 176.117 0.169 0.000 1.068 403 I CA 1.757 63.163 61.300 0.177 0.000 1.326 403 I CB -0.401 37.650 38.000 0.084 0.000 1.028 403 I HN 0.359 nan 8.210 nan 0.000 0.412 404 K N -0.650 119.891 120.400 0.235 0.000 2.365 404 K HA -0.123 4.022 4.320 -0.292 0.000 0.199 404 K C 1.526 178.172 176.600 0.076 0.000 1.045 404 K CA 0.930 57.267 56.287 0.085 0.000 0.962 404 K CB 0.013 32.454 32.500 -0.099 0.000 0.759 404 K HN 0.505 nan 8.250 nan 0.000 0.469 405 W N 1.196 122.654 121.300 0.263 0.000 3.103 405 W HA 0.123 4.606 4.660 -0.295 0.000 0.325 405 W C -0.061 176.655 176.519 0.328 0.000 1.170 405 W CA -0.149 57.391 57.345 0.325 0.000 1.712 405 W CB 0.618 30.237 29.460 0.266 0.000 1.068 405 W HN -0.207 nan 8.180 nan 0.000 0.592 406 T N 1.691 116.462 114.554 0.362 0.000 2.771 406 T HA 0.481 4.656 4.350 -0.292 0.000 0.291 406 T C 0.447 174.919 174.700 -0.380 0.000 0.954 406 T CA -0.269 61.880 62.100 0.082 0.000 1.045 406 T CB 1.853 70.774 68.868 0.087 0.000 0.917 406 T HN -0.013 nan 8.240 nan 0.000 0.484 407 A N 5.518 127.943 122.820 -0.659 0.000 2.483 407 A HA 0.326 4.471 4.320 -0.292 0.000 0.238 407 A C -1.088 175.918 177.584 -0.964 0.000 1.070 407 A CA -1.087 50.168 52.037 -1.303 0.000 0.770 407 A CB -0.190 18.375 19.000 -0.726 0.000 1.008 407 A HN 0.529 nan 8.150 nan 0.000 0.497 408 P HA -0.247 nan 4.420 nan 0.000 0.215 408 P C 1.387 178.400 177.300 -0.479 0.000 1.163 408 P CA 1.821 64.460 63.100 -0.768 0.000 0.894 408 P CB 0.044 30.814 31.700 -1.550 0.000 0.791 409 E N -0.375 119.509 120.200 -0.525 0.000 2.268 409 E HA -0.101 4.074 4.350 -0.292 0.000 0.195 409 E C 1.567 177.983 176.600 -0.307 0.000 0.995 409 E CA 1.401 57.665 56.400 -0.226 0.000 0.836 409 E CB -1.069 28.543 29.700 -0.147 0.000 0.763 409 E HN 0.185 nan 8.360 nan 0.000 0.491 410 S N 1.117 116.498 115.700 -0.532 0.000 2.377 410 S HA 0.080 4.375 4.470 -0.292 0.000 0.223 410 S C 2.154 176.454 174.600 -0.500 0.000 1.030 410 S CA 0.609 58.342 58.200 -0.780 0.000 0.970 410 S CB -0.216 62.276 63.200 -1.181 0.000 0.830 410 S HN 0.179 nan 8.310 nan 0.000 0.473 411 L N 1.144 122.133 121.223 -0.391 0.000 2.046 411 L HA -0.121 4.044 4.340 -0.292 0.000 0.208 411 L C 2.736 179.374 176.870 -0.386 0.000 1.077 411 L CA 1.382 56.058 54.840 -0.273 0.000 0.747 411 L CB -0.574 41.352 42.059 -0.221 0.000 0.896 411 L HN 0.339 nan 8.230 nan 0.000 0.432 412 A N -1.102 121.369 122.820 -0.581 0.000 1.935 412 A HA -0.092 4.053 4.320 -0.292 0.000 0.214 412 A C 1.323 178.404 177.584 -0.837 0.000 1.178 412 A CA 1.014 52.517 52.037 -0.890 0.000 0.640 412 A CB -0.294 17.946 19.000 -1.266 0.000 0.825 412 A HN 0.506 nan 8.150 nan 0.000 0.447 413 Y N -1.333 118.880 120.300 -0.145 0.000 2.707 413 Y HA 0.314 4.689 4.550 -0.292 0.000 0.249 413 Y C 0.574 176.421 175.900 -0.089 0.000 1.166 413 Y CA -0.536 57.506 58.100 -0.098 0.000 1.184 413 Y CB -0.452 37.958 38.460 -0.085 0.000 1.240 413 Y HN 0.357 nan 8.280 nan 0.000 0.547 414 N N 1.055 119.735 118.700 -0.034 0.000 2.693 414 N HA -0.194 4.371 4.740 -0.292 0.000 0.249 414 N C -0.798 174.704 175.510 -0.013 0.000 1.119 414 N CA 0.450 53.519 53.050 0.032 0.000 0.717 414 N CB -0.268 38.343 38.487 0.207 0.000 1.071 414 N HN 0.214 nan 8.380 nan 0.000 0.555 415 K N 0.747 121.041 120.400 -0.177 0.000 2.211 415 K HA 0.368 4.513 4.320 -0.292 0.000 0.275 415 K C -0.346 176.063 176.600 -0.318 0.000 1.024 415 K CA 0.079 56.302 56.287 -0.106 0.000 0.887 415 K CB 0.654 33.126 32.500 -0.046 0.000 1.084 415 K HN 0.006 nan 8.250 nan 0.000 0.463 416 F N 0.055 120.019 119.950 0.022 0.000 2.556 416 F HA 0.438 4.789 4.527 -0.293 0.000 0.327 416 F C 0.803 176.646 175.800 0.071 0.000 1.059 416 F CA -0.332 57.687 58.000 0.031 0.000 0.953 416 F CB 2.024 41.057 39.000 0.055 0.000 1.227 416 F HN 0.619 nan 8.300 nan 0.000 0.478 417 S N 0.242 116.095 115.700 0.256 0.000 2.683 417 S HA 0.393 4.688 4.470 -0.292 0.000 0.269 417 S C 0.063 174.776 174.600 0.190 0.000 1.165 417 S CA -0.883 57.424 58.200 0.179 0.000 0.840 417 S CB 0.530 63.793 63.200 0.105 0.000 1.169 417 S HN 0.342 nan 8.310 nan 0.000 0.490 418 I N 1.141 121.809 120.570 0.163 0.000 2.286 418 I HA -0.094 3.901 4.170 -0.292 0.000 0.248 418 I C 2.204 178.427 176.117 0.176 0.000 1.115 418 I CA 1.397 62.823 61.300 0.211 0.000 1.392 418 I CB -1.419 36.688 38.000 0.179 0.000 1.065 418 I HN 0.617 nan 8.210 nan 0.000 0.418 419 K N 1.158 121.617 120.400 0.099 0.000 2.147 419 K HA -0.079 4.066 4.320 -0.292 0.000 0.205 419 K C 2.215 178.895 176.600 0.133 0.000 1.049 419 K CA 1.485 57.809 56.287 0.062 0.000 0.936 419 K CB -0.583 31.942 32.500 0.041 0.000 0.722 419 K HN 0.498 nan 8.250 nan 0.000 0.446 420 S N 0.902 116.691 115.700 0.149 0.000 2.406 420 S HA -0.089 4.206 4.470 -0.292 0.000 0.228 420 S C 1.474 176.267 174.600 0.321 0.000 1.020 420 S CA 0.899 59.201 58.200 0.169 0.000 0.965 420 S CB -0.077 63.160 63.200 0.061 0.000 0.798 420 S HN 0.115 nan 8.310 nan 0.000 0.488 421 D N 1.601 122.211 120.400 0.349 0.000 2.144 421 D HA 0.020 4.485 4.640 -0.292 0.000 0.200 421 D C 2.067 178.678 176.300 0.518 0.000 0.978 421 D CA 0.676 54.953 54.000 0.462 0.000 0.833 421 D CB -0.414 40.700 40.800 0.522 0.000 0.961 421 D HN 0.298 nan 8.370 nan 0.000 0.470 422 V N 0.939 120.998 119.914 0.240 0.000 2.343 422 V HA -0.206 3.739 4.120 -0.292 0.000 0.247 422 V C 2.178 178.431 176.094 0.266 0.000 1.051 422 V CA 1.304 63.570 62.300 -0.056 0.000 1.036 422 V CB -0.439 31.184 31.823 -0.334 0.000 0.654 422 V HN 0.403 nan 8.190 nan 0.000 0.451 423 W N 1.216 122.624 121.300 0.180 0.000 2.355 423 W HA -0.228 4.258 4.660 -0.290 0.000 0.309 423 W C 2.459 179.226 176.519 0.414 0.000 1.206 423 W CA 2.353 59.880 57.345 0.303 0.000 1.284 423 W CB -0.568 29.021 29.460 0.215 0.000 1.145 423 W HN 0.294 nan 8.180 nan 0.000 0.502 424 A N 0.221 123.475 122.820 0.723 0.000 1.933 424 A HA -0.241 3.904 4.320 -0.292 0.000 0.218 424 A C 1.942 179.844 177.584 0.530 0.000 1.175 424 A CA 1.640 54.074 52.037 0.661 0.000 0.628 424 A CB -1.597 17.747 19.000 0.574 0.000 0.814 424 A HN 0.386 nan 8.150 nan 0.000 0.444 425 F N 1.236 121.394 119.950 0.347 0.000 2.171 425 F HA -0.031 4.317 4.527 -0.298 0.000 0.300 425 F C 2.228 178.118 175.800 0.150 0.000 1.090 425 F CA 1.417 59.573 58.000 0.260 0.000 1.293 425 F CB -0.605 38.609 39.000 0.358 0.000 1.013 425 F HN 0.195 nan 8.300 nan 0.000 0.486 426 G N -0.054 108.807 108.800 0.101 0.000 2.418 426 G HA2 -0.208 3.577 3.960 -0.292 0.000 0.217 426 G HA3 -0.208 3.577 3.960 -0.292 0.000 0.217 426 G C 1.696 176.625 174.900 0.048 0.000 1.158 426 G CA 1.184 46.117 45.100 -0.278 0.000 0.771 426 G HN 0.343 nan 8.290 nan 0.000 0.545 427 V N 0.803 120.951 119.914 0.390 0.000 2.427 427 V HA -0.109 3.836 4.120 -0.292 0.000 0.248 427 V C 2.641 178.876 176.094 0.236 0.000 1.051 427 V CA 1.477 63.968 62.300 0.318 0.000 1.048 427 V CB -0.456 31.389 31.823 0.035 0.000 0.666 427 V HN 0.358 nan 8.190 nan 0.000 0.456 428 L N -0.086 121.250 121.223 0.188 0.000 2.046 428 L HA -0.136 4.029 4.340 -0.292 0.000 0.208 428 L C 2.187 179.009 176.870 -0.079 0.000 1.077 428 L CA 1.819 56.724 54.840 0.108 0.000 0.747 428 L CB -0.683 41.380 42.059 0.007 0.000 0.896 428 L HN 0.202 nan 8.230 nan 0.000 0.432 429 L N -2.022 119.030 121.223 -0.286 0.000 2.042 429 L HA -0.266 3.899 4.340 -0.292 0.000 0.210 429 L C 2.426 179.263 176.870 -0.056 0.000 1.076 429 L CA 1.871 56.539 54.840 -0.287 0.000 0.749 429 L CB -0.727 41.130 42.059 -0.337 0.000 0.893 429 L HN 0.512 nan 8.230 nan 0.000 0.432 430 W N 1.243 122.488 121.300 -0.092 0.000 2.388 430 W HA -0.172 4.315 4.660 -0.288 0.000 0.294 430 W C 2.441 178.941 176.519 -0.032 0.000 1.212 430 W CA 1.484 58.822 57.345 -0.011 0.000 1.271 430 W CB 0.052 29.572 29.460 0.100 0.000 1.126 430 W HN 0.093 nan 8.180 nan 0.000 0.535 431 E N 0.074 120.416 120.200 0.237 0.000 2.077 431 E HA -0.254 3.921 4.350 -0.292 0.000 0.193 431 E C 2.083 178.631 176.600 -0.087 0.000 0.989 431 E CA 1.821 58.298 56.400 0.129 0.000 0.800 431 E CB -0.490 29.363 29.700 0.255 0.000 0.746 431 E HN 0.378 nan 8.360 nan 0.000 0.452 432 I N 1.127 121.622 120.570 -0.124 0.000 2.202 432 I HA -0.239 3.756 4.170 -0.292 0.000 0.242 432 I C 2.574 178.464 176.117 -0.379 0.000 1.091 432 I CA 0.908 62.071 61.300 -0.228 0.000 1.368 432 I CB -0.313 37.556 38.000 -0.219 0.000 1.058 432 I HN 0.062 nan 8.210 nan 0.000 0.410 433 A N 0.573 123.189 122.820 -0.339 0.000 1.972 433 A HA -0.203 3.942 4.320 -0.292 0.000 0.219 433 A C 2.243 179.577 177.584 -0.417 0.000 1.169 433 A CA 2.253 54.071 52.037 -0.365 0.000 0.635 433 A CB -1.032 17.794 19.000 -0.291 0.000 0.810 433 A HN 0.539 nan 8.150 nan 0.000 0.446 434 T N -6.505 107.751 114.554 -0.496 0.000 3.144 434 T HA 0.215 4.390 4.350 -0.292 0.000 0.249 434 T C 0.278 174.926 174.700 -0.087 0.000 1.089 434 T CA 0.252 62.115 62.100 -0.395 0.000 0.989 434 T CB -0.683 67.729 68.868 -0.760 0.000 0.992 434 T HN 0.534 nan 8.240 nan 0.000 0.540 435 Y N 1.084 121.283 120.300 -0.168 0.000 3.389 435 Y HA -0.116 4.256 4.550 -0.297 0.000 0.213 435 Y C 1.399 177.265 175.900 -0.057 0.000 1.272 435 Y CA 0.821 58.864 58.100 -0.095 0.000 1.444 435 Y CB -1.955 36.451 38.460 -0.090 0.000 1.445 435 Y HN 0.700 nan 8.280 nan 0.000 0.583 436 G N -0.912 107.907 108.800 0.030 0.000 2.130 436 G HA2 -0.302 3.483 3.960 -0.292 0.000 0.216 436 G HA3 -0.302 3.483 3.960 -0.292 0.000 0.216 436 G C 0.231 175.200 174.900 0.115 0.000 0.999 436 G CA -0.049 45.105 45.100 0.091 0.000 0.686 436 G HN 0.397 nan 8.290 nan 0.000 0.515 437 M N 0.998 120.637 119.600 0.065 0.000 2.240 437 M HA 0.365 4.670 4.480 -0.292 0.000 0.333 437 M C 1.271 177.762 176.300 0.320 0.000 1.110 437 M CA 0.160 55.547 55.300 0.145 0.000 1.173 437 M CB 1.036 33.676 32.600 0.067 0.000 1.458 437 M HN 0.279 nan 8.290 nan 0.000 0.458 438 S N 2.681 118.555 115.700 0.291 0.000 2.531 438 S HA 0.292 4.587 4.470 -0.292 0.000 0.279 438 S C -2.336 172.409 174.600 0.242 0.000 1.305 438 S CA -1.435 56.931 58.200 0.275 0.000 1.058 438 S CB 0.359 63.684 63.200 0.208 0.000 0.899 438 S HN 0.285 nan 8.310 nan 0.000 0.493 439 P HA 0.121 nan 4.420 nan 0.000 0.269 439 P C -0.835 176.252 177.300 -0.355 0.000 1.217 439 P CA 0.157 62.937 63.100 -0.532 0.000 0.783 439 P CB -0.077 31.156 31.700 -0.778 0.000 0.898 440 Y N -1.845 118.129 120.300 -0.543 0.000 3.027 440 Y HA -0.163 4.213 4.550 -0.290 0.000 0.195 440 Y C -1.733 174.099 175.900 -0.114 0.000 1.381 440 Y CA -0.389 57.544 58.100 -0.280 0.000 1.015 440 Y CB -2.763 35.557 38.460 -0.233 0.000 1.329 440 Y HN 0.410 nan 8.280 nan 0.000 0.462 441 P HA 0.151 nan 4.420 nan 0.000 0.258 441 P C 1.199 178.544 177.300 0.076 0.000 1.172 441 P CA 2.214 65.373 63.100 0.099 0.000 0.762 441 P CB 0.633 32.425 31.700 0.153 0.000 0.764 442 G N 3.344 112.181 108.800 0.062 0.000 2.417 442 G HA2 -0.290 3.495 3.960 -0.292 0.000 0.233 442 G HA3 -0.290 3.495 3.960 -0.292 0.000 0.233 442 G C 0.348 175.255 174.900 0.012 0.000 1.103 442 G CA -0.166 44.956 45.100 0.036 0.000 0.647 442 G HN 0.519 nan 8.290 nan 0.000 0.512 443 I N 2.241 122.814 120.570 0.005 0.000 2.710 443 I HA 0.197 4.192 4.170 -0.292 0.000 0.286 443 I C 0.027 176.124 176.117 -0.033 0.000 1.181 443 I CA -0.215 61.062 61.300 -0.039 0.000 1.430 443 I CB 0.424 38.383 38.000 -0.069 0.000 1.367 443 I HN 0.058 nan 8.210 nan 0.000 0.577 444 D N 5.496 125.867 120.400 -0.049 0.000 2.312 444 D HA 0.178 4.643 4.640 -0.292 0.000 0.252 444 D C 1.195 177.463 176.300 -0.054 0.000 1.150 444 D CA -0.179 53.800 54.000 -0.036 0.000 0.870 444 D CB 1.285 42.067 40.800 -0.031 0.000 1.153 444 D HN 0.359 nan 8.370 nan 0.000 0.457 445 L N 1.822 123.024 121.223 -0.034 0.000 2.103 445 L HA -0.290 3.875 4.340 -0.292 0.000 0.215 445 L C 2.213 179.056 176.870 -0.045 0.000 1.080 445 L CA 1.530 56.345 54.840 -0.041 0.000 0.764 445 L CB -0.695 41.366 42.059 0.003 0.000 0.890 445 L HN 0.410 nan 8.230 nan 0.000 0.435 446 S N -1.376 114.305 115.700 -0.032 0.000 2.474 446 S HA -0.232 4.063 4.470 -0.292 0.000 0.235 446 S C 1.796 176.378 174.600 -0.030 0.000 0.997 446 S CA 1.039 59.223 58.200 -0.027 0.000 0.949 446 S CB -0.127 63.061 63.200 -0.021 0.000 0.766 446 S HN 0.569 nan 8.310 nan 0.000 0.517 447 Q N 0.235 120.003 119.800 -0.053 0.000 2.378 447 Q HA 0.190 4.355 4.340 -0.292 0.000 0.216 447 Q C 1.627 177.569 176.000 -0.096 0.000 0.892 447 Q CA 0.140 55.904 55.803 -0.065 0.000 0.931 447 Q CB 0.084 28.772 28.738 -0.084 0.000 1.086 447 Q HN 0.436 nan 8.270 nan 0.000 0.528 448 V N 0.851 120.680 119.914 -0.142 0.000 2.252 448 V HA -0.322 3.623 4.120 -0.292 0.000 0.249 448 V C 1.932 177.952 176.094 -0.124 0.000 1.056 448 V CA 2.296 64.448 62.300 -0.246 0.000 1.022 448 V CB -0.757 30.842 31.823 -0.372 0.000 0.641 448 V HN 0.515 nan 8.190 nan 0.000 0.445 449 Y N 1.045 121.266 120.300 -0.133 0.000 2.145 449 Y HA -0.253 4.122 4.550 -0.292 0.000 0.286 449 Y C 2.578 178.485 175.900 0.011 0.000 1.145 449 Y CA 2.229 60.296 58.100 -0.055 0.000 1.148 449 Y CB -0.243 38.178 38.460 -0.064 0.000 0.981 449 Y HN 0.376 nan 8.280 nan 0.000 0.507 450 E N 0.036 120.288 120.200 0.087 0.000 2.118 450 E HA -0.234 3.941 4.350 -0.292 0.000 0.195 450 E C 2.216 178.774 176.600 -0.070 0.000 0.992 450 E CA 1.553 57.958 56.400 0.009 0.000 0.804 450 E CB -0.314 29.404 29.700 0.030 0.000 0.741 450 E HN 0.500 nan 8.360 nan 0.000 0.458 451 L N 0.519 121.700 121.223 -0.069 0.000 2.027 451 L HA -0.191 3.974 4.340 -0.292 0.000 0.206 451 L C 2.453 179.352 176.870 0.048 0.000 1.074 451 L CA 0.895 55.708 54.840 -0.045 0.000 0.745 451 L CB -0.340 41.638 42.059 -0.135 0.000 0.898 451 L HN 0.182 nan 8.230 nan 0.000 0.433 452 L N -0.385 120.858 121.223 0.034 0.000 2.042 452 L HA -0.251 3.914 4.340 -0.292 0.000 0.210 452 L C 2.543 179.449 176.870 0.061 0.000 1.076 452 L CA 1.358 56.286 54.840 0.146 0.000 0.749 452 L CB -0.515 41.645 42.059 0.168 0.000 0.893 452 L HN 0.345 nan 8.230 nan 0.000 0.432 453 E N 0.666 120.752 120.200 -0.190 0.000 2.160 453 E HA -0.226 3.949 4.350 -0.292 0.000 0.195 453 E C 1.620 177.979 176.600 -0.401 0.000 0.991 453 E CA 1.148 57.210 56.400 -0.564 0.000 0.810 453 E CB 0.181 29.598 29.700 -0.472 0.000 0.742 453 E HN 0.388 nan 8.360 nan 0.000 0.466 454 K N 0.012 120.305 120.400 -0.179 0.000 2.458 454 K HA -0.008 4.137 4.320 -0.292 0.000 0.194 454 K C -0.107 176.467 176.600 -0.044 0.000 1.024 454 K CA 0.592 56.815 56.287 -0.107 0.000 1.108 454 K CB 0.398 32.870 32.500 -0.047 0.000 0.846 454 K HN 0.066 nan 8.250 nan 0.000 0.518 455 D N -0.982 119.402 120.400 -0.026 0.000 3.103 455 D HA -0.226 4.239 4.640 -0.292 0.000 0.211 455 D C -0.727 175.626 176.300 0.089 0.000 1.100 455 D CA 0.407 54.432 54.000 0.042 0.000 0.961 455 D CB -1.457 39.349 40.800 0.010 0.000 1.093 455 D HN 0.376 nan 8.370 nan 0.000 0.427 456 Y N 1.181 121.495 120.300 0.023 0.000 2.346 456 Y HA 0.545 4.921 4.550 -0.291 0.000 0.330 456 Y C 0.199 176.134 175.900 0.058 0.000 1.178 456 Y CA 0.172 58.294 58.100 0.037 0.000 1.331 456 Y CB 0.535 39.005 38.460 0.016 0.000 1.253 456 Y HN -0.086 nan 8.280 nan 0.000 0.529 457 R N 5.433 125.398 120.500 -0.892 0.000 2.707 457 R HA 0.314 4.479 4.340 -0.292 0.000 0.272 457 R C -0.968 174.833 176.300 -0.830 0.000 1.011 457 R CA -1.124 54.619 56.100 -0.595 0.000 0.893 457 R CB 1.747 31.949 30.300 -0.164 0.000 1.233 457 R HN 0.876 nan 8.270 nan 0.000 0.464 458 M N 1.883 121.115 119.600 -0.613 0.000 2.252 458 M HA 0.022 4.327 4.480 -0.292 0.000 0.329 458 M C 0.731 177.054 176.300 0.038 0.000 1.101 458 M CA 0.755 55.807 55.300 -0.414 0.000 1.117 458 M CB 0.293 32.345 32.600 -0.914 0.000 1.563 458 M HN 0.156 nan 8.290 nan 0.000 0.445 459 E N 1.752 122.018 120.200 0.110 0.000 2.392 459 E HA 0.113 4.288 4.350 -0.292 0.000 0.256 459 E C -0.275 176.360 176.600 0.059 0.000 1.145 459 E CA -0.301 56.164 56.400 0.108 0.000 0.929 459 E CB 0.451 30.194 29.700 0.073 0.000 0.998 459 E HN 0.463 nan 8.360 nan 0.000 0.442 460 R N 2.179 122.342 120.500 -0.561 0.000 2.421 460 R HA 0.104 4.269 4.340 -0.292 0.000 0.305 460 R C -2.176 173.980 176.300 -0.240 0.000 1.039 460 R CA -1.092 54.512 56.100 -0.825 0.000 1.003 460 R CB -0.017 29.591 30.300 -1.153 0.000 0.959 460 R HN 0.124 nan 8.270 nan 0.000 0.427 461 P HA 0.000 nan 4.420 nan 0.000 0.269 461 P C -1.112 176.111 177.300 -0.130 0.000 1.215 461 P CA -0.082 62.922 63.100 -0.160 0.000 0.780 461 P CB 0.553 32.050 31.700 -0.339 0.000 0.898 462 E N 1.109 121.252 120.200 -0.095 0.000 2.480 462 E HA 0.313 4.488 4.350 -0.292 0.000 0.258 462 E C 1.540 178.107 176.600 -0.054 0.000 0.984 462 E CA 1.338 57.700 56.400 -0.063 0.000 0.930 462 E CB -0.772 28.903 29.700 -0.041 0.000 0.936 462 E HN 0.724 nan 8.360 nan 0.000 0.466 463 G N 2.149 110.923 108.800 -0.043 0.000 2.199 463 G HA2 -0.337 3.448 3.960 -0.292 0.000 0.254 463 G HA3 -0.337 3.448 3.960 -0.292 0.000 0.254 463 G C 0.437 175.322 174.900 -0.027 0.000 0.982 463 G CA -0.027 45.059 45.100 -0.022 0.000 0.632 463 G HN 0.753 nan 8.290 nan 0.000 0.529 464 C N 4.208 123.477 119.300 -0.052 0.000 2.566 464 C HA 0.610 4.895 4.460 -0.292 0.000 0.393 464 C C -0.857 174.127 174.990 -0.010 0.000 1.309 464 C CA -1.772 57.225 59.018 -0.035 0.000 1.801 464 C CB 0.092 27.805 27.740 -0.045 0.000 2.493 464 C HN 0.470 nan 8.230 nan 0.000 0.575 465 P HA 0.052 nan 4.420 nan 0.000 0.267 465 P C 0.393 177.710 177.300 0.028 0.000 1.200 465 P CA 0.567 63.673 63.100 0.010 0.000 0.772 465 P CB 0.600 32.306 31.700 0.009 0.000 0.855 466 E N 1.691 121.904 120.200 0.023 0.000 2.118 466 E HA -0.225 3.950 4.350 -0.292 0.000 0.195 466 E C 1.704 178.329 176.600 0.042 0.000 0.992 466 E CA 1.538 57.970 56.400 0.053 0.000 0.804 466 E CB -0.031 29.688 29.700 0.031 0.000 0.741 466 E HN 0.291 nan 8.360 nan 0.000 0.458 467 K N -0.109 120.285 120.400 -0.011 0.000 2.026 467 K HA -0.115 4.030 4.320 -0.292 0.000 0.208 467 K C 2.158 178.702 176.600 -0.093 0.000 1.048 467 K CA 1.067 57.315 56.287 -0.064 0.000 0.929 467 K CB -0.643 31.799 32.500 -0.097 0.000 0.713 467 K HN 0.128 nan 8.250 nan 0.000 0.439 468 V N 0.590 120.469 119.914 -0.059 0.000 2.343 468 V HA -0.244 3.701 4.120 -0.292 0.000 0.247 468 V C 2.236 178.332 176.094 0.002 0.000 1.051 468 V CA 1.608 63.886 62.300 -0.037 0.000 1.036 468 V CB -0.641 31.219 31.823 0.062 0.000 0.654 468 V HN 0.186 nan 8.190 nan 0.000 0.451 469 Y N 1.132 121.385 120.300 -0.079 0.000 2.293 469 Y HA -0.173 4.201 4.550 -0.294 0.000 0.291 469 Y C 2.454 178.278 175.900 -0.127 0.000 1.137 469 Y CA 1.732 59.779 58.100 -0.088 0.000 1.202 469 Y CB -0.158 38.278 38.460 -0.040 0.000 0.990 469 Y HN 0.380 nan 8.280 nan 0.000 0.537 470 E N -0.187 119.927 120.200 -0.144 0.000 2.072 470 E HA -0.192 3.983 4.350 -0.292 0.000 0.191 470 E C 2.267 178.707 176.600 -0.267 0.000 0.985 470 E CA 1.202 57.474 56.400 -0.215 0.000 0.801 470 E CB -0.264 29.375 29.700 -0.103 0.000 0.750 470 E HN 0.448 nan 8.360 nan 0.000 0.452 471 L N 0.447 121.535 121.223 -0.225 0.000 2.083 471 L HA -0.190 3.975 4.340 -0.292 0.000 0.209 471 L C 2.601 179.282 176.870 -0.314 0.000 1.083 471 L CA 0.886 55.604 54.840 -0.203 0.000 0.752 471 L CB -0.202 41.773 42.059 -0.139 0.000 0.899 471 L HN 0.302 nan 8.230 nan 0.000 0.433 472 M N -0.875 118.460 119.600 -0.442 0.000 2.080 472 M HA -0.234 4.071 4.480 -0.292 0.000 0.260 472 M C 2.377 177.965 176.300 -1.187 0.000 1.068 472 M CA 1.715 56.501 55.300 -0.855 0.000 1.109 472 M CB -0.127 32.002 32.600 -0.785 0.000 1.342 472 M HN 0.115 nan 8.290 nan 0.000 0.405 473 R N -0.097 119.895 120.500 -0.846 0.000 2.148 473 R HA -0.013 4.152 4.340 -0.292 0.000 0.227 473 R C 2.089 178.190 176.300 -0.333 0.000 1.103 473 R CA 1.399 57.173 56.100 -0.542 0.000 0.983 473 R CB -1.110 28.913 30.300 -0.461 0.000 0.874 473 R HN 0.489 nan 8.270 nan 0.000 0.451 474 A N 0.298 122.927 122.820 -0.318 0.000 1.930 474 A HA -0.133 4.012 4.320 -0.292 0.000 0.217 474 A C 2.462 179.937 177.584 -0.182 0.000 1.175 474 A CA 1.257 53.184 52.037 -0.185 0.000 0.627 474 A CB -0.721 18.186 19.000 -0.154 0.000 0.815 474 A HN 0.368 nan 8.150 nan 0.000 0.443 475 C N -2.145 116.957 119.300 -0.331 0.000 2.419 475 C HA -0.086 4.199 4.460 -0.292 0.000 0.283 475 C C 1.338 176.185 174.990 -0.238 0.000 1.373 475 C CA -0.078 58.762 59.018 -0.298 0.000 1.781 475 C CB -1.414 26.072 27.740 -0.425 0.000 1.886 475 C HN 0.804 nan 8.230 nan 0.000 0.520 476 W N 0.677 121.721 121.300 -0.427 0.000 3.151 476 W HA 0.319 4.805 4.660 -0.289 0.000 0.424 476 W C 0.517 176.962 176.519 -0.123 0.000 1.012 476 W CA -0.654 56.243 57.345 -0.747 0.000 2.018 476 W CB -1.138 27.762 29.460 -0.934 0.000 1.087 476 W HN 0.343 nan 8.180 nan 0.000 0.740 477 Q N 0.297 120.227 119.800 0.217 0.000 2.337 477 Q HA -0.093 4.072 4.340 -0.292 0.000 0.270 477 Q C 1.448 177.708 176.000 0.434 0.000 1.002 477 Q CA 0.101 56.063 55.803 0.265 0.000 0.888 477 Q CB 1.019 29.851 28.738 0.156 0.000 1.222 477 Q HN 0.354 nan 8.270 nan 0.000 0.400 478 W N 4.340 125.790 121.300 0.251 0.000 2.335 478 W HA -0.176 4.309 4.660 -0.291 0.000 0.311 478 W C -0.202 176.406 176.519 0.147 0.000 1.213 478 W CA 1.017 58.489 57.345 0.212 0.000 1.274 478 W CB 0.380 29.906 29.460 0.109 0.000 1.148 478 W HN 0.516 nan 8.180 nan 0.000 0.498 479 N N 1.984 120.855 118.700 0.285 0.000 2.430 479 N HA 0.025 4.590 4.740 -0.292 0.000 0.265 479 N C -1.443 174.114 175.510 0.079 0.000 1.100 479 N CA -0.879 52.258 53.050 0.146 0.000 0.961 479 N CB 0.863 39.458 38.487 0.180 0.000 1.075 479 N HN 0.032 nan 8.380 nan 0.000 0.478 480 P HA -0.207 nan 4.420 nan 0.000 0.217 480 P C 1.195 178.517 177.300 0.037 0.000 1.151 480 P CA 1.521 64.637 63.100 0.027 0.000 0.849 480 P CB 0.185 31.878 31.700 -0.012 0.000 0.787 481 S N -1.057 114.664 115.700 0.034 0.000 2.442 481 S HA -0.127 4.168 4.470 -0.292 0.000 0.236 481 S C 1.521 176.140 174.600 0.031 0.000 1.007 481 S CA 1.134 59.352 58.200 0.029 0.000 0.965 481 S CB -0.980 62.236 63.200 0.028 0.000 0.773 481 S HN 0.069 nan 8.310 nan 0.000 0.504 482 D N 1.402 121.833 120.400 0.050 0.000 2.347 482 D HA 0.115 4.580 4.640 -0.292 0.000 0.213 482 D C 0.586 176.904 176.300 0.029 0.000 0.985 482 D CA 0.278 54.306 54.000 0.047 0.000 0.879 482 D CB -0.000 40.845 40.800 0.076 0.000 0.919 482 D HN 0.514 nan 8.370 nan 0.000 0.526 483 R N 1.756 122.274 120.500 0.030 0.000 2.490 483 R HA 0.233 4.398 4.340 -0.292 0.000 0.280 483 R C -2.080 174.189 176.300 -0.050 0.000 1.077 483 R CA -1.219 54.879 56.100 -0.004 0.000 1.065 483 R CB 0.368 30.682 30.300 0.023 0.000 1.003 483 R HN 0.042 nan 8.270 nan 0.000 0.470 484 P HA -0.004 nan 4.420 nan 0.000 0.274 484 P C -0.606 176.600 177.300 -0.156 0.000 1.256 484 P CA -0.376 62.666 63.100 -0.096 0.000 0.795 484 P CB 0.806 32.451 31.700 -0.092 0.000 1.038 485 S N -0.559 115.072 115.700 -0.115 0.000 2.652 485 S HA 0.279 4.574 4.470 -0.292 0.000 0.270 485 S C 1.058 175.570 174.600 -0.146 0.000 1.243 485 S CA -0.465 57.661 58.200 -0.123 0.000 0.999 485 S CB 0.072 63.261 63.200 -0.018 0.000 0.973 485 S HN 0.320 nan 8.310 nan 0.000 0.544 486 F N 0.560 120.479 119.950 -0.052 0.000 2.293 486 F HA 0.026 4.378 4.527 -0.293 0.000 0.300 486 F C 2.739 178.522 175.800 -0.029 0.000 1.086 486 F CA 0.978 58.913 58.000 -0.107 0.000 1.375 486 F CB -0.501 38.416 39.000 -0.138 0.000 1.045 486 F HN 0.785 nan 8.300 nan 0.000 0.516 487 A N 0.342 123.264 122.820 0.169 0.000 1.877 487 A HA -0.220 3.925 4.320 -0.292 0.000 0.216 487 A C 2.044 179.708 177.584 0.134 0.000 1.186 487 A CA 1.928 54.051 52.037 0.144 0.000 0.620 487 A CB -0.684 18.375 19.000 0.098 0.000 0.822 487 A HN 0.431 nan 8.150 nan 0.000 0.443 488 E N -0.316 119.928 120.200 0.073 0.000 2.072 488 E HA -0.117 4.058 4.350 -0.292 0.000 0.191 488 E C 1.922 178.556 176.600 0.057 0.000 0.985 488 E CA 1.122 57.548 56.400 0.043 0.000 0.801 488 E CB -0.314 29.386 29.700 0.001 0.000 0.750 488 E HN 0.681 nan 8.360 nan 0.000 0.452 489 I N 0.898 121.509 120.570 0.068 0.000 2.163 489 I HA -0.304 3.691 4.170 -0.292 0.000 0.243 489 I C 2.656 178.934 176.117 0.268 0.000 1.085 489 I CA 1.558 62.940 61.300 0.137 0.000 1.347 489 I CB -0.323 37.711 38.000 0.055 0.000 1.044 489 I HN 0.171 nan 8.210 nan 0.000 0.408 490 H N 0.702 119.862 119.070 0.150 0.000 2.387 490 H HA -0.247 4.131 4.556 -0.297 0.000 0.299 490 H C 2.135 177.562 175.328 0.165 0.000 1.090 490 H CA 2.067 58.212 56.048 0.163 0.000 1.332 490 H CB -0.047 29.770 29.762 0.091 0.000 1.386 490 H HN 0.223 nan 8.280 nan 0.000 0.516 491 Q N 0.549 120.359 119.800 0.017 0.000 2.084 491 Q HA -0.059 4.106 4.340 -0.292 0.000 0.202 491 Q C 2.411 178.375 176.000 -0.060 0.000 0.978 491 Q CA 2.021 57.793 55.803 -0.052 0.000 0.844 491 Q CB -0.835 27.917 28.738 0.023 0.000 0.898 491 Q HN 0.546 nan 8.270 nan 0.000 0.426 492 A N -0.704 122.090 122.820 -0.043 0.000 1.902 492 A HA -0.123 4.023 4.320 -0.292 0.000 0.217 492 A C 1.986 179.469 177.584 -0.169 0.000 1.181 492 A CA 1.453 53.413 52.037 -0.127 0.000 0.623 492 A CB -0.941 17.939 19.000 -0.200 0.000 0.818 492 A HN 0.482 nan 8.150 nan 0.000 0.443 493 F N -0.436 119.507 119.950 -0.011 0.000 2.206 493 F HA -0.059 4.289 4.527 -0.298 0.000 0.298 493 F C 2.371 178.194 175.800 0.038 0.000 1.090 493 F CA 1.526 59.544 58.000 0.031 0.000 1.323 493 F CB -0.101 38.938 39.000 0.065 0.000 1.028 493 F HN 0.341 nan 8.300 nan 0.000 0.492 494 E N -0.168 120.075 120.200 0.072 0.000 2.085 494 E HA -0.199 3.976 4.350 -0.292 0.000 0.194 494 E C 2.007 178.697 176.600 0.150 0.000 0.994 494 E CA 1.857 58.302 56.400 0.075 0.000 0.801 494 E CB -0.061 29.550 29.700 -0.149 0.000 0.743 494 E HN 0.252 nan 8.360 nan 0.000 0.453 495 T N 0.647 115.233 114.554 0.053 0.000 2.674 495 T HA -0.164 4.011 4.350 -0.292 0.000 0.265 495 T C 1.855 176.579 174.700 0.040 0.000 1.039 495 T CA 1.618 63.736 62.100 0.030 0.000 1.150 495 T CB -0.156 68.703 68.868 -0.015 0.000 0.864 495 T HN 0.209 nan 8.240 nan 0.000 0.427 496 M N 0.074 119.698 119.600 0.040 0.000 2.159 496 M HA -0.010 4.295 4.480 -0.292 0.000 0.263 496 M C 2.103 178.478 176.300 0.125 0.000 1.063 496 M CA 1.515 56.841 55.300 0.045 0.000 1.110 496 M CB -0.465 32.135 32.600 -0.002 0.000 1.374 496 M HN 0.237 nan 8.290 nan 0.000 0.411 497 F N 1.461 121.460 119.950 0.081 0.000 2.102 497 F HA -0.235 3.986 4.527 -0.511 0.000 0.298 497 F C 2.283 178.117 175.800 0.057 0.000 1.105 497 F CA 1.792 59.854 58.000 0.104 0.000 1.239 497 F CB -0.478 38.621 39.000 0.164 0.000 0.991 497 F HN 0.128 nan 8.300 nan 0.000 0.474 498 Q N 0.135 119.836 119.800 -0.165 0.000 2.084 498 Q HA -0.200 3.965 4.340 -0.292 0.000 0.202 498 Q C 2.120 177.982 176.000 -0.230 0.000 0.978 498 Q CA 2.058 57.688 55.803 -0.288 0.000 0.844 498 Q CB -0.308 28.392 28.738 -0.063 0.000 0.898 498 Q HN 0.590 nan 8.270 nan 0.000 0.426 499 E N 0.244 120.370 120.200 -0.123 0.000 2.072 499 E HA -0.154 4.021 4.350 -0.292 0.000 0.191 499 E C 2.100 178.634 176.600 -0.110 0.000 0.985 499 E CA 1.161 57.505 56.400 -0.093 0.000 0.801 499 E CB -0.171 29.498 29.700 -0.051 0.000 0.750 499 E HN 0.127 nan 8.360 nan 0.000 0.452 500 S N 0.579 116.214 115.700 -0.108 0.000 2.382 500 S HA -0.181 4.114 4.470 -0.292 0.000 0.228 500 S C 2.158 176.665 174.600 -0.155 0.000 1.027 500 S CA 1.499 59.647 58.200 -0.087 0.000 0.991 500 S CB -0.202 62.990 63.200 -0.014 0.000 0.823 500 S HN 0.186 nan 8.310 nan 0.000 0.469 501 S N 0.545 116.051 115.700 -0.323 0.000 2.382 501 S HA -0.009 4.286 4.470 -0.292 0.000 0.228 501 S C 1.750 176.222 174.600 -0.212 0.000 1.027 501 S CA 1.268 59.242 58.200 -0.376 0.000 0.991 501 S CB -0.555 62.210 63.200 -0.725 0.000 0.823 501 S HN 0.624 nan 8.310 nan 0.000 0.469 502 I N 1.091 121.557 120.570 -0.174 0.000 2.127 502 I HA -0.184 3.811 4.170 -0.292 0.000 0.241 502 I C 2.523 178.592 176.117 -0.079 0.000 1.075 502 I CA 1.448 62.682 61.300 -0.110 0.000 1.334 502 I CB -0.514 37.434 38.000 -0.087 0.000 1.040 502 I HN 0.289 nan 8.210 nan 0.000 0.405 503 S N 0.027 115.685 115.700 -0.071 0.000 2.399 503 S HA -0.237 4.058 4.470 -0.292 0.000 0.231 503 S C 1.593 176.167 174.600 -0.042 0.000 1.022 503 S CA 1.697 59.869 58.200 -0.048 0.000 0.983 503 S CB -0.381 62.796 63.200 -0.038 0.000 0.803 503 S HN 0.498 nan 8.310 nan 0.000 0.480 504 D N 1.139 121.506 120.400 -0.054 0.000 2.084 504 D HA -0.116 4.349 4.640 -0.292 0.000 0.196 504 D C 2.032 178.311 176.300 -0.036 0.000 0.985 504 D CA 1.059 55.035 54.000 -0.039 0.000 0.826 504 D CB -0.053 40.721 40.800 -0.044 0.000 0.978 504 D HN 0.083 nan 8.370 nan 0.000 0.456 505 E N 0.110 120.279 120.200 -0.053 0.000 2.058 505 E HA -0.130 4.045 4.350 -0.292 0.000 0.194 505 E C 2.439 179.021 176.600 -0.030 0.000 0.997 505 E CA 0.509 56.884 56.400 -0.042 0.000 0.801 505 E CB -0.651 29.017 29.700 -0.053 0.000 0.746 505 E HN 0.239 nan 8.360 nan 0.000 0.450 506 V N 1.717 121.612 119.914 -0.032 0.000 2.255 506 V HA -0.247 3.698 4.120 -0.292 0.000 0.247 506 V C 2.269 178.353 176.094 -0.017 0.000 1.051 506 V CA 1.926 64.212 62.300 -0.024 0.000 1.018 506 V CB -0.434 31.374 31.823 -0.025 0.000 0.641 506 V HN 0.143 nan 8.190 nan 0.000 0.445 507 E N 0.303 120.493 120.200 -0.017 0.000 2.070 507 E HA -0.218 3.957 4.350 -0.292 0.000 0.197 507 E C 2.191 178.787 176.600 -0.007 0.000 1.004 507 E CA 1.328 57.722 56.400 -0.010 0.000 0.805 507 E CB -0.418 29.277 29.700 -0.008 0.000 0.744 507 E HN 0.552 nan 8.360 nan 0.000 0.451 508 K N 0.288 120.684 120.400 -0.007 0.000 2.074 508 K HA -0.166 3.979 4.320 -0.292 0.000 0.209 508 K C 1.183 177.781 176.600 -0.004 0.000 1.048 508 K CA 1.195 57.480 56.287 -0.003 0.000 0.926 508 K CB -0.089 32.408 32.500 -0.004 0.000 0.713 508 K HN -0.059 nan 8.250 nan 0.000 0.444 509 E N 0.942 121.137 120.200 -0.008 0.000 2.422 509 E HA 0.075 4.250 4.350 -0.292 0.000 0.267 509 E C 0.492 177.088 176.600 -0.006 0.000 1.466 509 E CA 0.099 56.495 56.400 -0.007 0.000 1.767 509 E CB -0.281 29.413 29.700 -0.010 0.000 1.471 509 E HN 0.208 nan 8.360 nan 0.000 0.446 510 L N -1.840 119.381 121.223 -0.005 0.000 2.746 510 L HA 0.377 4.542 4.340 -0.292 0.000 0.230 510 L C 1.336 178.205 176.870 -0.002 0.000 1.034 510 L CA 0.303 55.141 54.840 -0.004 0.000 0.922 510 L CB -0.077 41.979 42.059 -0.005 0.000 1.496 510 L HN 0.266 nan 8.230 nan 0.000 0.498 511 G N 0.000 108.799 108.800 -0.001 0.000 5.446 511 G HA2 0.000 3.785 3.960 -0.292 0.000 0.244 511 G HA3 0.000 3.785 3.960 -0.292 0.000 0.244 511 G CA 0.000 45.100 45.100 0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925