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 2ply_1_A DATA FIRST_RESID 392 DATA SEQUENCE EGLDXXXXXX XXXXXXXXXX XXXXXXXXXX XVTLLRVXXD LYAISTERYQ DATA SEQUENCE AWWQAVTRAL EEFHSRYPLR PGLAREELRS RYFSRLPARV YQALLEEWSR DATA SEQUENCE EGRLQLAANT VALAGFTPSF SETQKKLLKD LEDKYRVSRW QPPWVKEVAG DATA SEQUENCE SFNLDPSELE ELLHYLVREG VLVKINDEFY WHRQALGEAR EVIKNLASTG DATA SEQUENCE PFGLAEARDA LGSSRKYVLP LLEYLDQVKF TRRVGDKRVV V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 392 E HA 0.000 nan 4.350 nan 0.000 0.291 392 E C 0.000 176.850 176.600 0.416 0.000 1.382 392 E CA 0.000 56.657 56.400 0.429 0.000 0.976 392 E CB 0.000 30.317 29.700 1.029 0.000 0.812 393 G N -1.278 107.723 108.800 0.336 0.000 2.911 393 G HA2 1.107 5.068 3.960 0.002 0.000 0.299 393 G HA3 1.107 5.068 3.960 0.002 0.000 0.299 393 G C -0.123 174.624 174.900 -0.254 0.000 1.283 393 G CA 0.587 45.713 45.100 0.043 0.000 0.805 393 G HN 1.857 nan 8.290 nan 0.000 0.548 394 L N -1.194 119.762 121.223 -0.444 0.000 2.267 394 L HA 1.031 5.372 4.340 0.002 0.000 0.264 394 L C -0.334 176.172 176.870 -0.606 0.000 1.021 394 L CA -0.462 54.136 54.840 -0.403 0.000 0.861 394 L CB 1.290 43.234 42.059 -0.191 0.000 1.443 394 L HN 0.913 nan 8.230 nan 0.000 0.475 424 T N 1.688 116.155 114.554 -0.145 0.000 2.817 424 T HA 1.010 5.361 4.350 0.002 0.000 0.293 424 T C -0.107 174.505 174.700 -0.146 0.000 0.964 424 T CA 0.339 62.286 62.100 -0.254 0.000 1.085 424 T CB 0.620 69.165 68.868 -0.537 0.000 0.921 424 T HN 2.567 nan 8.240 nan 0.000 0.502 425 L N 1.514 122.663 121.223 -0.124 0.000 2.334 425 L HA 1.032 5.373 4.340 0.002 0.000 0.273 425 L C 0.528 177.397 176.870 -0.003 0.000 1.013 425 L CA -0.674 54.148 54.840 -0.031 0.000 0.816 425 L CB 0.164 42.205 42.059 -0.029 0.000 1.278 425 L HN 1.445 nan 8.230 nan 0.000 0.431 426 L N 1.546 122.821 121.223 0.087 0.000 2.670 426 L HA 1.074 5.415 4.340 0.002 0.000 0.251 426 L C 1.408 178.308 176.870 0.051 0.000 1.548 426 L CA 0.262 55.144 54.840 0.071 0.000 1.643 426 L CB 0.181 42.305 42.059 0.109 0.000 2.174 426 L HN 1.807 nan 8.230 nan 0.000 0.585 427 R N -1.764 118.751 120.500 0.025 0.000 2.599 427 R HA 0.567 4.908 4.340 0.002 0.000 0.248 427 R C 0.850 177.143 176.300 -0.011 0.000 0.970 427 R CA 0.728 56.827 56.100 -0.003 0.000 1.188 427 R CB -1.214 29.068 30.300 -0.030 0.000 1.736 427 R HN 1.487 nan 8.270 nan 0.000 0.504 432 L N -0.786 120.490 121.223 0.089 0.000 2.376 432 L HA 1.009 5.350 4.340 0.002 0.000 0.267 432 L C -0.220 176.771 176.870 0.202 0.000 1.035 432 L CA -1.130 53.777 54.840 0.111 0.000 0.800 432 L CB 1.000 43.093 42.059 0.058 0.000 1.290 432 L HN 0.646 nan 8.230 nan 0.000 0.462 433 Y N 0.625 120.935 120.300 0.017 0.000 2.278 433 Y HA 0.618 5.169 4.550 0.002 0.000 0.328 433 Y C 0.265 176.182 175.900 0.029 0.000 1.166 433 Y CA -0.573 57.551 58.100 0.039 0.000 1.211 433 Y CB 0.957 39.455 38.460 0.064 0.000 1.167 433 Y HN 1.166 nan 8.280 nan 0.000 0.434 434 A N 4.217 126.966 122.820 -0.119 0.000 2.440 434 A HA 0.746 5.067 4.320 0.002 0.000 0.251 434 A C -0.349 177.180 177.584 -0.091 0.000 1.089 434 A CA 0.545 52.529 52.037 -0.088 0.000 0.779 434 A CB -0.233 18.701 19.000 -0.110 0.000 1.022 434 A HN 1.263 nan 8.150 nan 0.000 0.492 435 I N 1.450 122.019 120.570 -0.002 0.000 2.569 435 I HA 0.636 4.807 4.170 0.002 0.000 0.290 435 I C 0.504 176.569 176.117 -0.087 0.000 1.088 435 I CA -0.400 60.880 61.300 -0.033 0.000 1.047 435 I CB 1.188 39.201 38.000 0.021 0.000 1.237 435 I HN 1.095 nan 8.210 nan 0.000 0.421 436 S N 2.925 118.563 115.700 -0.103 0.000 2.643 436 S HA 0.090 4.561 4.470 0.002 0.000 0.329 436 S C 1.386 175.943 174.600 -0.072 0.000 1.193 436 S CA 0.488 58.640 58.200 -0.080 0.000 1.293 436 S CB -0.436 62.724 63.200 -0.067 0.000 1.205 436 S HN 1.135 nan 8.310 nan 0.000 0.550 437 T N 3.048 117.569 114.554 -0.055 0.000 2.777 437 T HA -0.368 3.983 4.350 0.002 0.000 0.259 437 T C 2.245 176.964 174.700 0.031 0.000 1.034 437 T CA 2.606 64.699 62.100 -0.010 0.000 1.161 437 T CB -1.332 67.519 68.868 -0.029 0.000 0.843 437 T HN 1.009 nan 8.240 nan 0.000 0.477 438 E N 1.181 121.378 120.200 -0.005 0.000 2.132 438 E HA -0.325 4.026 4.350 0.002 0.000 0.218 438 E C 2.049 178.635 176.600 -0.023 0.000 1.058 438 E CA 2.087 58.483 56.400 -0.006 0.000 0.882 438 E CB -0.706 28.982 29.700 -0.020 0.000 0.774 438 E HN 0.605 nan 8.360 nan 0.000 0.467 439 R N -2.255 118.177 120.500 -0.114 0.000 2.290 439 R HA 0.169 4.510 4.340 0.002 0.000 0.197 439 R C 2.184 178.158 176.300 -0.543 0.000 0.913 439 R CA 0.492 56.438 56.100 -0.256 0.000 1.040 439 R CB 0.061 30.198 30.300 -0.272 0.000 0.992 439 R HN 0.663 nan 8.270 nan 0.000 0.500 440 Y N 1.836 121.851 120.300 -0.475 0.000 2.242 440 Y HA -0.278 4.273 4.550 0.002 0.000 0.291 440 Y C 2.601 178.618 175.900 0.196 0.000 1.137 440 Y CA 2.440 60.414 58.100 -0.209 0.000 1.181 440 Y CB -0.052 38.370 38.460 -0.063 0.000 0.989 440 Y HN 0.060 nan 8.280 nan 0.000 0.527 441 Q N 0.090 120.060 119.800 0.283 0.000 2.331 441 Q HA 0.221 4.562 4.340 0.002 0.000 0.203 441 Q C 2.243 178.365 176.000 0.203 0.000 0.944 441 Q CA 0.999 56.974 55.803 0.286 0.000 0.892 441 Q CB -0.968 27.927 28.738 0.262 0.000 0.983 441 Q HN 0.660 nan 8.270 nan 0.000 0.482 442 A N -0.247 122.654 122.820 0.135 0.000 1.898 442 A HA -0.054 4.267 4.320 0.002 0.000 0.216 442 A C 1.989 179.710 177.584 0.228 0.000 1.181 442 A CA 1.340 53.450 52.037 0.123 0.000 0.620 442 A CB -0.693 18.357 19.000 0.083 0.000 0.819 442 A HN 0.766 nan 8.150 nan 0.000 0.442 443 W N -0.603 120.775 121.300 0.129 0.000 2.321 443 W HA -0.172 4.489 4.660 0.002 0.000 0.306 443 W C 2.321 178.956 176.519 0.194 0.000 1.217 443 W CA 0.464 57.943 57.345 0.223 0.000 1.257 443 W CB -1.107 28.617 29.460 0.440 0.000 1.145 443 W HN 0.682 nan 8.180 nan 0.000 0.509 444 W N 0.928 122.324 121.300 0.160 0.000 2.770 444 W HA -0.116 4.545 4.660 0.002 0.000 0.256 444 W C 1.778 178.169 176.519 -0.214 0.000 1.291 444 W CA 1.006 58.198 57.345 -0.254 0.000 1.396 444 W CB -0.218 29.008 29.460 -0.389 0.000 1.114 444 W HN -0.076 nan 8.180 nan 0.000 0.637 445 Q N 1.574 121.271 119.800 -0.171 0.000 2.046 445 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 445 Q C 2.414 178.187 176.000 -0.378 0.000 0.975 445 Q CA 2.921 58.566 55.803 -0.263 0.000 0.836 445 Q CB -0.929 27.764 28.738 -0.075 0.000 0.896 445 Q HN 0.199 nan 8.270 nan 0.000 0.428 446 A N -0.544 122.069 122.820 -0.345 0.000 1.858 446 A HA -0.135 4.186 4.320 0.002 0.000 0.216 446 A C 2.327 179.523 177.584 -0.647 0.000 1.190 446 A CA 1.702 53.428 52.037 -0.518 0.000 0.617 446 A CB -1.046 17.508 19.000 -0.744 0.000 0.827 446 A HN 0.245 nan 8.150 nan 0.000 0.443 447 V N 0.845 120.385 119.914 -0.623 0.000 2.278 447 V HA -0.338 3.783 4.120 0.002 0.000 0.251 447 V C 2.901 178.579 176.094 -0.694 0.000 1.062 447 V CA 2.744 64.691 62.300 -0.589 0.000 1.038 447 V CB -1.638 29.880 31.823 -0.509 0.000 0.646 447 V HN 0.793 nan 8.190 nan 0.000 0.447 448 T N -1.089 112.881 114.554 -0.973 0.000 2.759 448 T HA -0.257 4.094 4.350 0.002 0.000 0.269 448 T C 1.960 176.428 174.700 -0.387 0.000 1.042 448 T CA 1.550 63.216 62.100 -0.724 0.000 1.140 448 T CB -0.331 68.115 68.868 -0.702 0.000 0.864 448 T HN 0.409 nan 8.240 nan 0.000 0.455 449 R N 1.092 121.388 120.500 -0.339 0.000 2.070 449 R HA 0.071 4.412 4.340 0.002 0.000 0.232 449 R C 3.054 179.273 176.300 -0.134 0.000 1.138 449 R CA 1.316 57.300 56.100 -0.192 0.000 0.936 449 R CB -0.799 29.410 30.300 -0.152 0.000 0.839 449 R HN 0.461 nan 8.270 nan 0.000 0.429 450 A N 1.452 124.189 122.820 -0.137 0.000 1.869 450 A HA -0.218 4.103 4.320 0.002 0.000 0.218 450 A C 2.216 179.750 177.584 -0.083 0.000 1.203 450 A CA 1.613 53.630 52.037 -0.033 0.000 0.638 450 A CB -0.919 18.095 19.000 0.024 0.000 0.831 450 A HN 0.247 nan 8.150 nan 0.000 0.450 451 L N -0.831 120.271 121.223 -0.202 0.000 2.083 451 L HA -0.188 4.153 4.340 0.002 0.000 0.209 451 L C 2.716 179.423 176.870 -0.272 0.000 1.083 451 L CA 1.387 56.035 54.840 -0.321 0.000 0.752 451 L CB -0.662 41.215 42.059 -0.303 0.000 0.899 451 L HN 0.456 nan 8.230 nan 0.000 0.433 452 E N 0.102 120.228 120.200 -0.124 0.000 2.072 452 E HA -0.205 4.146 4.350 0.002 0.000 0.191 452 E C 2.036 178.623 176.600 -0.023 0.000 0.985 452 E CA 0.968 57.351 56.400 -0.028 0.000 0.801 452 E CB -0.058 29.623 29.700 -0.033 0.000 0.750 452 E HN 0.536 nan 8.360 nan 0.000 0.452 453 E N 0.070 120.251 120.200 -0.031 0.000 2.051 453 E HA -0.174 4.177 4.350 0.002 0.000 0.192 453 E C 1.963 178.550 176.600 -0.021 0.000 0.991 453 E CA 0.791 57.178 56.400 -0.022 0.000 0.799 453 E CB -0.226 29.476 29.700 0.003 0.000 0.748 453 E HN 0.147 nan 8.360 nan 0.000 0.449 454 F N 1.050 120.910 119.950 -0.150 0.000 2.075 454 F HA -0.214 4.313 4.527 0.002 0.000 0.297 454 F C 2.198 177.924 175.800 -0.123 0.000 1.113 454 F CA 2.015 59.953 58.000 -0.104 0.000 1.218 454 F CB -0.249 38.635 39.000 -0.193 0.000 0.984 454 F HN 0.093 nan 8.300 nan 0.000 0.472 455 H N -1.808 117.309 119.070 0.077 0.000 2.387 455 H HA -0.181 4.376 4.556 0.002 0.000 0.299 455 H C 2.587 177.871 175.328 -0.074 0.000 1.099 455 H CA 1.261 57.214 56.048 -0.158 0.000 1.315 455 H CB -0.386 29.189 29.762 -0.312 0.000 1.380 455 H HN 0.261 nan 8.280 nan 0.000 0.513 456 S N 0.129 115.857 115.700 0.048 0.000 2.370 456 S HA -0.187 4.284 4.470 0.002 0.000 0.226 456 S C 2.157 176.681 174.600 -0.127 0.000 1.033 456 S CA 1.351 59.544 58.200 -0.013 0.000 1.011 456 S CB -0.032 63.152 63.200 -0.026 0.000 0.852 456 S HN 0.353 nan 8.310 nan 0.000 0.457 457 R N -1.258 119.068 120.500 -0.290 0.000 2.112 457 R HA 0.084 4.425 4.340 0.002 0.000 0.216 457 R C -0.006 175.902 176.300 -0.653 0.000 1.080 457 R CA 0.745 56.514 56.100 -0.553 0.000 0.996 457 R CB 0.063 29.830 30.300 -0.888 0.000 0.902 457 R HN 0.480 nan 8.270 nan 0.000 0.449 458 Y N 0.759 120.865 120.300 -0.323 0.000 2.723 458 Y HA 0.310 4.861 4.550 0.002 0.000 0.374 458 Y C -1.728 174.127 175.900 -0.075 0.000 1.062 458 Y CA -2.173 55.745 58.100 -0.302 0.000 1.321 458 Y CB 1.309 39.379 38.460 -0.651 0.000 1.405 458 Y HN 0.145 nan 8.280 nan 0.000 0.583 459 P HA -0.128 nan 4.420 nan 0.000 0.228 459 P C 0.549 177.926 177.300 0.129 0.000 1.151 459 P CA 1.227 64.443 63.100 0.193 0.000 0.770 459 P CB 0.440 32.178 31.700 0.064 0.000 0.786 460 L N -1.187 120.056 121.223 0.032 0.000 2.928 460 L HA 0.267 4.608 4.340 0.002 0.000 0.246 460 L C 1.034 178.054 176.870 0.251 0.000 1.239 460 L CA -0.171 54.585 54.840 -0.141 0.000 1.035 460 L CB -0.010 41.898 42.059 -0.253 0.000 1.360 460 L HN -0.180 nan 8.230 nan 0.000 0.529 461 R N 0.388 121.104 120.500 0.361 0.000 2.803 461 R HA 0.357 4.698 4.340 0.002 0.000 0.276 461 R C -1.785 174.765 176.300 0.416 0.000 0.978 461 R CA -1.609 54.672 56.100 0.302 0.000 0.939 461 R CB 1.927 32.300 30.300 0.122 0.000 1.179 461 R HN -0.272 nan 8.270 nan 0.000 0.472 462 P HA 0.079 nan 4.420 nan 0.000 0.231 462 P C 0.139 177.613 177.300 0.290 0.000 1.168 462 P CA 0.628 63.831 63.100 0.171 0.000 0.779 462 P CB 0.726 32.222 31.700 -0.340 0.000 0.844 463 G N -0.921 108.001 108.800 0.203 0.000 2.337 463 G HA2 0.147 4.108 3.960 0.002 0.000 0.298 463 G HA3 0.147 4.108 3.960 0.002 0.000 0.298 463 G C -2.070 172.497 174.900 -0.556 0.000 1.335 463 G CA -0.873 44.221 45.100 -0.010 0.000 0.875 463 G HN 0.130 nan 8.290 nan 0.000 0.579 464 L N 1.076 121.672 121.223 -1.045 0.000 2.380 464 L HA 0.570 4.911 4.340 0.002 0.000 0.273 464 L C 1.339 177.920 176.870 -0.482 0.000 1.138 464 L CA -0.371 53.735 54.840 -1.223 0.000 0.832 464 L CB 0.956 42.489 42.059 -0.878 0.000 1.124 464 L HN 1.026 nan 8.230 nan 0.000 0.454 465 A N 4.861 127.495 122.820 -0.311 0.000 2.498 465 A HA 0.101 4.422 4.320 0.002 0.000 0.239 465 A C 1.220 178.759 177.584 -0.075 0.000 1.068 465 A CA 0.003 51.959 52.037 -0.133 0.000 0.766 465 A CB 0.252 19.208 19.000 -0.075 0.000 1.003 465 A HN 0.975 nan 8.150 nan 0.000 0.497 466 R N 0.613 121.105 120.500 -0.012 0.000 2.096 466 R HA -0.157 4.184 4.340 0.002 0.000 0.240 466 R C 1.470 177.840 176.300 0.117 0.000 1.139 466 R CA 1.942 58.095 56.100 0.088 0.000 0.952 466 R CB -0.096 30.264 30.300 0.100 0.000 0.854 466 R HN 0.822 nan 8.270 nan 0.000 0.436 467 E N 0.308 120.534 120.200 0.044 0.000 2.152 467 E HA -0.163 4.188 4.350 0.002 0.000 0.192 467 E C 1.743 178.326 176.600 -0.029 0.000 0.983 467 E CA 0.752 57.151 56.400 -0.002 0.000 0.818 467 E CB -0.044 29.652 29.700 -0.006 0.000 0.758 467 E HN 0.450 nan 8.360 nan 0.000 0.467 468 E N 0.509 120.696 120.200 -0.022 0.000 2.031 468 E HA -0.180 4.171 4.350 0.002 0.000 0.193 468 E C 2.113 178.710 176.600 -0.006 0.000 0.994 468 E CA 0.653 57.035 56.400 -0.030 0.000 0.800 468 E CB -0.058 29.619 29.700 -0.038 0.000 0.752 468 E HN 0.033 nan 8.360 nan 0.000 0.447 469 L N 1.512 122.763 121.223 0.046 0.000 1.971 469 L HA -0.257 4.084 4.340 0.002 0.000 0.215 469 L C 2.428 179.413 176.870 0.191 0.000 1.072 469 L CA 2.027 56.978 54.840 0.185 0.000 0.758 469 L CB -0.581 41.630 42.059 0.253 0.000 0.889 469 L HN 0.019 nan 8.230 nan 0.000 0.433 470 R N -0.813 119.647 120.500 -0.068 0.000 2.113 470 R HA -0.240 4.101 4.340 0.002 0.000 0.231 470 R C 2.558 178.759 176.300 -0.166 0.000 1.129 470 R CA 2.246 58.090 56.100 -0.427 0.000 0.915 470 R CB -0.870 28.933 30.300 -0.828 0.000 0.837 470 R HN 0.587 nan 8.270 nan 0.000 0.430 471 S N -0.201 115.411 115.700 -0.146 0.000 2.400 471 S HA -0.271 4.199 4.470 0.002 0.000 0.234 471 S C 2.067 176.576 174.600 -0.152 0.000 1.049 471 S CA 1.978 60.104 58.200 -0.123 0.000 1.039 471 S CB -0.327 62.816 63.200 -0.094 0.000 0.856 471 S HN 0.485 nan 8.310 nan 0.000 0.465 472 R N -1.351 119.048 120.500 -0.168 0.000 2.090 472 R HA 0.074 4.415 4.340 0.002 0.000 0.228 472 R C 0.972 176.939 176.300 -0.554 0.000 1.110 472 R CA 1.666 57.545 56.100 -0.369 0.000 0.973 472 R CB -0.119 29.949 30.300 -0.387 0.000 0.869 472 R HN 0.644 nan 8.270 nan 0.000 0.440 473 Y N -3.035 117.128 120.300 -0.229 0.000 2.610 473 Y HA 0.285 4.836 4.550 0.002 0.000 0.254 473 Y C -0.233 175.116 175.900 -0.919 0.000 1.110 473 Y CA -0.515 57.249 58.100 -0.561 0.000 1.238 473 Y CB 1.078 39.075 38.460 -0.772 0.000 1.322 473 Y HN -0.060 nan 8.280 nan 0.000 0.547 474 F N -1.958 117.920 119.950 -0.119 0.000 2.944 474 F HA 0.082 4.610 4.527 0.002 0.000 0.332 474 F C 1.798 177.452 175.800 -0.244 0.000 1.215 474 F CA 0.033 57.887 58.000 -0.243 0.000 1.079 474 F CB 0.236 38.999 39.000 -0.393 0.000 1.272 474 F HN -0.065 nan 8.300 nan 0.000 0.509 475 S N 0.642 116.300 115.700 -0.071 0.000 2.382 475 S HA -0.213 4.258 4.470 0.002 0.000 0.228 475 S C 2.539 177.126 174.600 -0.021 0.000 1.027 475 S CA 1.353 59.512 58.200 -0.068 0.000 0.991 475 S CB -0.596 62.561 63.200 -0.072 0.000 0.823 475 S HN 0.402 nan 8.310 nan 0.000 0.469 476 R N 1.911 122.411 120.500 0.000 0.000 2.168 476 R HA 0.011 4.351 4.340 0.002 0.000 0.242 476 R C 1.690 178.039 176.300 0.083 0.000 1.123 476 R CA 1.817 57.949 56.100 0.052 0.000 0.928 476 R CB -2.082 28.270 30.300 0.086 0.000 0.873 476 R HN 0.945 nan 8.270 nan 0.000 0.434 477 L N 0.037 121.317 121.223 0.095 0.000 2.375 477 L HA 0.591 4.932 4.340 0.002 0.000 0.271 477 L C -2.309 174.592 176.870 0.052 0.000 1.107 477 L CA -2.312 52.598 54.840 0.117 0.000 0.806 477 L CB 1.557 43.702 42.059 0.142 0.000 1.146 477 L HN 0.199 nan 8.230 nan 0.000 0.447 478 P HA 0.100 nan 4.420 nan 0.000 0.272 478 P C 0.260 177.566 177.300 0.011 0.000 1.223 478 P CA -0.181 62.938 63.100 0.032 0.000 0.784 478 P CB 1.295 33.024 31.700 0.049 0.000 0.923 479 A N 3.018 125.847 122.820 0.016 0.000 1.917 479 A HA -0.253 4.068 4.320 0.002 0.000 0.219 479 A C 2.379 179.981 177.584 0.030 0.000 1.182 479 A CA 2.655 54.715 52.037 0.038 0.000 0.633 479 A CB -1.519 17.499 19.000 0.029 0.000 0.819 479 A HN 0.624 nan 8.150 nan 0.000 0.448 480 R N -0.901 119.593 120.500 -0.011 0.000 2.236 480 R HA 0.308 4.649 4.340 0.002 0.000 0.208 480 R C 1.977 178.214 176.300 -0.105 0.000 1.036 480 R CA 1.307 57.380 56.100 -0.044 0.000 1.001 480 R CB -1.396 28.885 30.300 -0.031 0.000 0.896 480 R HN 0.422 nan 8.270 nan 0.000 0.464 481 V N -0.938 118.894 119.914 -0.136 0.000 2.500 481 V HA -0.089 4.032 4.120 0.002 0.000 0.243 481 V C 2.222 178.166 176.094 -0.249 0.000 1.039 481 V CA 1.158 63.297 62.300 -0.267 0.000 1.053 481 V CB -0.672 30.885 31.823 -0.444 0.000 0.695 481 V HN 0.617 nan 8.190 nan 0.000 0.463 482 Y N 1.746 121.861 120.300 -0.309 0.000 2.102 482 Y HA -0.322 4.229 4.550 0.002 0.000 0.280 482 Y C 2.730 178.435 175.900 -0.325 0.000 1.178 482 Y CA 1.995 59.866 58.100 -0.382 0.000 1.146 482 Y CB -0.428 37.852 38.460 -0.300 0.000 0.968 482 Y HN 0.253 nan 8.280 nan 0.000 0.504 483 Q N 0.035 119.656 119.800 -0.298 0.000 2.096 483 Q HA -0.263 4.078 4.340 0.002 0.000 0.208 483 Q C 2.543 178.334 176.000 -0.347 0.000 0.993 483 Q CA 1.924 57.533 55.803 -0.323 0.000 0.862 483 Q CB -1.042 27.601 28.738 -0.158 0.000 0.915 483 Q HN 0.645 nan 8.270 nan 0.000 0.416 484 A N 0.414 123.054 122.820 -0.299 0.000 2.014 484 A HA -0.091 4.230 4.320 0.002 0.000 0.218 484 A C 2.116 179.475 177.584 -0.374 0.000 1.163 484 A CA 0.799 52.673 52.037 -0.272 0.000 0.652 484 A CB -0.407 18.464 19.000 -0.216 0.000 0.808 484 A HN 0.276 nan 8.150 nan 0.000 0.449 485 L N -0.266 120.648 121.223 -0.516 0.000 2.056 485 L HA -0.037 4.304 4.340 0.002 0.000 0.207 485 L C 2.287 178.597 176.870 -0.934 0.000 1.078 485 L CA 1.455 55.815 54.840 -0.801 0.000 0.749 485 L CB -0.367 41.183 42.059 -0.849 0.000 0.901 485 L HN 0.399 nan 8.230 nan 0.000 0.433 486 L N -1.021 119.818 121.223 -0.639 0.000 2.017 486 L HA -0.207 4.134 4.340 0.002 0.000 0.208 486 L C 2.524 179.284 176.870 -0.183 0.000 1.073 486 L CA 1.306 55.959 54.840 -0.311 0.000 0.745 486 L CB -0.586 41.242 42.059 -0.386 0.000 0.894 486 L HN 0.253 nan 8.230 nan 0.000 0.432 487 E N 0.331 120.389 120.200 -0.237 0.000 2.085 487 E HA -0.278 4.073 4.350 0.002 0.000 0.194 487 E C 1.949 178.479 176.600 -0.116 0.000 0.994 487 E CA 1.450 57.762 56.400 -0.146 0.000 0.801 487 E CB 0.057 29.667 29.700 -0.150 0.000 0.743 487 E HN 0.365 nan 8.360 nan 0.000 0.453 488 E N -0.846 119.236 120.200 -0.196 0.000 2.072 488 E HA -0.152 4.199 4.350 0.002 0.000 0.190 488 E C 1.559 178.133 176.600 -0.043 0.000 0.982 488 E CA 1.316 57.622 56.400 -0.157 0.000 0.803 488 E CB -0.405 29.148 29.700 -0.245 0.000 0.755 488 E HN 0.331 nan 8.360 nan 0.000 0.453 489 W N 0.710 121.955 121.300 -0.091 0.000 2.388 489 W HA 0.047 4.708 4.660 0.002 0.000 0.294 489 W C 2.656 179.112 176.519 -0.106 0.000 1.212 489 W CA 1.145 58.396 57.345 -0.158 0.000 1.271 489 W CB -1.281 28.077 29.460 -0.169 0.000 1.126 489 W HN 0.229 nan 8.180 nan 0.000 0.535 490 S N 0.353 116.154 115.700 0.168 0.000 2.348 490 S HA -0.214 4.257 4.470 0.002 0.000 0.221 490 S C 2.115 176.751 174.600 0.060 0.000 1.033 490 S CA 1.557 59.816 58.200 0.099 0.000 1.010 490 S CB -0.264 62.972 63.200 0.061 0.000 0.891 490 S HN 0.174 nan 8.310 nan 0.000 0.442 491 R N 0.621 121.143 120.500 0.036 0.000 2.103 491 R HA -0.111 4.230 4.340 0.002 0.000 0.242 491 R C 1.900 178.215 176.300 0.024 0.000 1.142 491 R CA 2.000 58.111 56.100 0.018 0.000 0.960 491 R CB -0.338 29.961 30.300 -0.003 0.000 0.858 491 R HN 0.581 nan 8.270 nan 0.000 0.439 492 E N -1.113 119.108 120.200 0.035 0.000 2.515 492 E HA -0.012 4.339 4.350 0.002 0.000 0.201 492 E C 0.811 177.417 176.600 0.010 0.000 1.071 492 E CA 0.401 56.812 56.400 0.020 0.000 0.880 492 E CB 0.133 29.844 29.700 0.019 0.000 0.828 492 E HN 0.653 nan 8.360 nan 0.000 0.540 493 G N 1.482 110.298 108.800 0.027 0.000 2.166 493 G HA2 -0.385 3.576 3.960 0.002 0.000 0.260 493 G HA3 -0.385 3.576 3.960 0.002 0.000 0.260 493 G C 0.990 175.915 174.900 0.041 0.000 0.986 493 G CA 0.851 45.972 45.100 0.035 0.000 0.683 493 G HN 0.233 nan 8.290 nan 0.000 0.527 494 R N -0.778 119.732 120.500 0.015 0.000 2.075 494 R HA 0.404 4.745 4.340 0.002 0.000 0.226 494 R C 1.392 177.790 176.300 0.164 0.000 1.114 494 R CA 1.012 57.120 56.100 0.014 0.000 0.972 494 R CB -0.012 30.073 30.300 -0.359 0.000 0.869 494 R HN 0.487 nan 8.270 nan 0.000 0.437 495 L N 0.799 122.124 121.223 0.171 0.000 2.334 495 L HA 0.400 4.741 4.340 0.002 0.000 0.273 495 L C -0.625 176.337 176.870 0.152 0.000 1.013 495 L CA -0.866 54.098 54.840 0.206 0.000 0.816 495 L CB 2.060 44.269 42.059 0.251 0.000 1.278 495 L HN 0.081 nan 8.230 nan 0.000 0.431 496 Q N 3.431 123.324 119.800 0.154 0.000 2.340 496 Q HA 0.534 4.875 4.340 0.002 0.000 0.259 496 Q C -1.176 174.892 176.000 0.113 0.000 0.964 496 Q CA -0.378 55.502 55.803 0.128 0.000 0.900 496 Q CB 2.079 30.905 28.738 0.147 0.000 1.228 496 Q HN 0.449 nan 8.270 nan 0.000 0.449 497 L N 1.886 123.157 121.223 0.081 0.000 2.289 497 L HA 0.764 5.105 4.340 0.002 0.000 0.285 497 L C -0.059 176.840 176.870 0.048 0.000 1.049 497 L CA -0.682 54.190 54.840 0.053 0.000 0.804 497 L CB 1.199 43.273 42.059 0.027 0.000 1.195 497 L HN 0.659 nan 8.230 nan 0.000 0.428 498 A N 2.036 124.877 122.820 0.035 0.000 2.344 498 A HA 0.762 5.083 4.320 0.002 0.000 0.307 498 A C 0.833 178.421 177.584 0.008 0.000 1.151 498 A CA 0.142 52.195 52.037 0.027 0.000 0.842 498 A CB 1.263 20.278 19.000 0.025 0.000 1.350 498 A HN 0.819 nan 8.150 nan 0.000 0.459 499 A N 0.273 123.096 122.820 0.004 0.000 1.948 499 A HA -0.160 4.161 4.320 0.002 0.000 0.220 499 A C 1.202 178.783 177.584 -0.004 0.000 1.177 499 A CA 2.532 54.569 52.037 0.000 0.000 0.636 499 A CB -0.609 18.388 19.000 -0.005 0.000 0.815 499 A HN 1.399 nan 8.150 nan 0.000 0.449 500 N N -2.379 116.314 118.700 -0.011 0.000 2.142 500 N HA 0.089 4.830 4.740 0.002 0.000 0.233 500 N C -0.266 175.228 175.510 -0.027 0.000 1.335 500 N CA 0.681 53.724 53.050 -0.012 0.000 0.837 500 N CB -0.206 38.277 38.487 -0.006 0.000 1.238 500 N HN 0.328 nan 8.380 nan 0.000 0.501 501 T N -2.403 112.131 114.554 -0.033 0.000 2.896 501 T HA 0.740 5.091 4.350 0.002 0.000 0.297 501 T C -0.832 173.850 174.700 -0.030 0.000 1.108 501 T CA -0.692 61.373 62.100 -0.058 0.000 1.004 501 T CB 1.790 70.610 68.868 -0.080 0.000 1.159 501 T HN -0.088 nan 8.240 nan 0.000 0.499 502 V N 0.672 120.553 119.914 -0.054 0.000 2.581 502 V HA 0.925 5.046 4.120 0.002 0.000 0.303 502 V C 0.249 176.355 176.094 0.019 0.000 1.041 502 V CA -0.819 61.480 62.300 -0.002 0.000 0.907 502 V CB 1.031 32.856 31.823 0.004 0.000 0.994 502 V HN 1.434 nan 8.190 nan 0.000 0.442 503 A N 3.253 126.156 122.820 0.138 0.000 2.515 503 A HA 0.858 5.179 4.320 0.002 0.000 0.296 503 A C -1.277 176.479 177.584 0.286 0.000 1.094 503 A CA -0.719 51.495 52.037 0.295 0.000 0.718 503 A CB 1.381 20.610 19.000 0.382 0.000 1.307 503 A HN 0.601 nan 8.150 nan 0.000 0.408 504 L N 1.239 122.693 121.223 0.386 0.000 2.439 504 L HA 0.376 4.717 4.340 0.002 0.000 0.269 504 L C 2.021 179.024 176.870 0.222 0.000 1.179 504 L CA 1.150 56.153 54.840 0.272 0.000 0.828 504 L CB 0.257 42.473 42.059 0.261 0.000 1.106 504 L HN 1.033 nan 8.230 nan 0.000 0.467 505 A N 3.501 126.432 122.820 0.185 0.000 1.909 505 A HA -0.208 4.113 4.320 0.002 0.000 0.221 505 A C 1.632 179.283 177.584 0.111 0.000 1.223 505 A CA 2.249 54.368 52.037 0.138 0.000 0.658 505 A CB -1.078 17.992 19.000 0.116 0.000 0.831 505 A HN 0.889 nan 8.150 nan 0.000 0.462 506 G N -2.540 106.324 108.800 0.107 0.000 3.393 506 G HA2 0.370 4.331 3.960 0.002 0.000 0.255 506 G HA3 0.370 4.331 3.960 0.002 0.000 0.255 506 G C 0.177 175.101 174.900 0.040 0.000 1.097 506 G CA -0.149 44.988 45.100 0.062 0.000 0.780 506 G HN 0.372 nan 8.290 nan 0.000 0.540 507 F N 2.776 122.682 119.950 -0.074 0.000 2.607 507 F HA 0.432 4.960 4.527 0.002 0.000 0.374 507 F C -0.177 175.564 175.800 -0.099 0.000 1.104 507 F CA 0.157 58.045 58.000 -0.188 0.000 1.296 507 F CB 0.934 39.600 39.000 -0.558 0.000 1.085 507 F HN -0.123 nan 8.300 nan 0.000 0.584 508 T N 7.714 121.504 114.554 -1.273 0.000 3.031 508 T HA 0.297 4.648 4.350 0.002 0.000 0.305 508 T C -2.769 171.303 174.700 -1.047 0.000 0.985 508 T CA -1.047 60.495 62.100 -0.930 0.000 1.008 508 T CB 1.586 70.227 68.868 -0.379 0.000 1.005 508 T HN 0.392 nan 8.240 nan 0.000 0.444 509 P HA 0.175 nan 4.420 nan 0.000 0.271 509 P C 0.164 177.260 177.300 -0.341 0.000 1.216 509 P CA -0.441 62.410 63.100 -0.416 0.000 0.776 509 P CB 0.573 32.187 31.700 -0.143 0.000 0.881 510 S N 1.993 117.506 115.700 -0.311 0.000 3.697 510 S HA 0.242 4.713 4.470 0.002 0.000 0.207 510 S C 0.158 174.626 174.600 -0.219 0.000 1.459 510 S CA -0.599 57.474 58.200 -0.212 0.000 1.122 510 S CB -1.372 61.748 63.200 -0.134 0.000 1.311 510 S HN 0.170 nan 8.310 nan 0.000 0.487 511 F N 2.468 122.362 119.950 -0.092 0.000 2.378 511 F HA 0.451 4.979 4.527 0.002 0.000 0.319 511 F C 1.481 177.237 175.800 -0.073 0.000 1.155 511 F CA -0.765 57.181 58.000 -0.091 0.000 1.157 511 F CB 0.488 39.400 39.000 -0.148 0.000 1.252 511 F HN 0.413 nan 8.300 nan 0.000 0.550 512 S N 0.316 116.112 115.700 0.159 0.000 2.596 512 S HA 0.057 4.528 4.470 0.002 0.000 0.260 512 S C 0.881 175.509 174.600 0.047 0.000 1.336 512 S CA -0.622 57.620 58.200 0.069 0.000 0.993 512 S CB 0.730 63.961 63.200 0.050 0.000 0.923 512 S HN 0.608 nan 8.310 nan 0.000 0.567 513 E N 1.107 121.319 120.200 0.020 0.000 2.150 513 E HA -0.065 4.286 4.350 0.002 0.000 0.193 513 E C 2.075 178.670 176.600 -0.008 0.000 0.985 513 E CA 1.331 57.733 56.400 0.005 0.000 0.814 513 E CB -0.985 28.716 29.700 0.001 0.000 0.752 513 E HN 0.815 nan 8.360 nan 0.000 0.466 514 T N 1.479 116.030 114.554 -0.005 0.000 2.833 514 T HA -0.144 4.207 4.350 0.002 0.000 0.269 514 T C 1.839 176.510 174.700 -0.047 0.000 1.054 514 T CA 1.143 63.236 62.100 -0.013 0.000 1.135 514 T CB -0.029 68.838 68.868 -0.001 0.000 0.869 514 T HN 0.220 nan 8.240 nan 0.000 0.466 515 Q N 0.066 119.829 119.800 -0.060 0.000 2.269 515 Q HA 0.092 4.433 4.340 0.002 0.000 0.201 515 Q C 2.316 178.160 176.000 -0.261 0.000 0.946 515 Q CA 0.730 56.433 55.803 -0.168 0.000 0.877 515 Q CB 0.042 28.694 28.738 -0.142 0.000 0.963 515 Q HN 0.388 nan 8.270 nan 0.000 0.472 516 K N 0.731 121.045 120.400 -0.142 0.000 2.097 516 K HA -0.121 4.200 4.320 0.002 0.000 0.205 516 K C 2.018 178.545 176.600 -0.122 0.000 1.050 516 K CA 0.875 57.082 56.287 -0.133 0.000 0.938 516 K CB 0.111 32.585 32.500 -0.044 0.000 0.718 516 K HN -0.022 nan 8.250 nan 0.000 0.442 517 K N 0.526 120.876 120.400 -0.085 0.000 2.031 517 K HA -0.103 4.218 4.320 0.002 0.000 0.205 517 K C 1.936 178.491 176.600 -0.074 0.000 1.049 517 K CA 0.713 56.969 56.287 -0.053 0.000 0.939 517 K CB 0.060 32.550 32.500 -0.017 0.000 0.717 517 K HN -0.004 nan 8.250 nan 0.000 0.438 518 L N 1.670 122.820 121.223 -0.121 0.000 2.081 518 L HA -0.190 4.151 4.340 0.002 0.000 0.212 518 L C 2.213 178.924 176.870 -0.266 0.000 1.080 518 L CA 1.449 56.165 54.840 -0.206 0.000 0.754 518 L CB -0.935 40.980 42.059 -0.240 0.000 0.893 518 L HN 0.234 nan 8.230 nan 0.000 0.433 519 L N -1.227 119.834 121.223 -0.270 0.000 2.131 519 L HA -0.234 4.107 4.340 0.002 0.000 0.210 519 L C 2.521 179.325 176.870 -0.111 0.000 1.092 519 L CA 0.982 55.676 54.840 -0.243 0.000 0.759 519 L CB -0.383 41.476 42.059 -0.334 0.000 0.903 519 L HN 0.170 nan 8.230 nan 0.000 0.435 520 K N 0.088 120.442 120.400 -0.078 0.000 2.025 520 K HA -0.147 4.174 4.320 0.002 0.000 0.207 520 K C 1.725 178.332 176.600 0.011 0.000 1.049 520 K CA 1.426 57.704 56.287 -0.014 0.000 0.933 520 K CB -0.049 32.445 32.500 -0.010 0.000 0.714 520 K HN 0.166 nan 8.250 nan 0.000 0.438 521 D N 0.014 120.417 120.400 0.005 0.000 2.097 521 D HA -0.127 4.514 4.640 0.002 0.000 0.197 521 D C 1.803 178.152 176.300 0.081 0.000 0.984 521 D CA 0.671 54.728 54.000 0.095 0.000 0.826 521 D CB -0.177 40.769 40.800 0.244 0.000 0.973 521 D HN 0.024 nan 8.370 nan 0.000 0.460 522 L N 1.328 122.466 121.223 -0.142 0.000 1.997 522 L HA -0.207 4.134 4.340 0.002 0.000 0.216 522 L C 2.367 179.340 176.870 0.172 0.000 1.074 522 L CA 1.589 56.386 54.840 -0.072 0.000 0.763 522 L CB -1.368 40.596 42.059 -0.158 0.000 0.890 522 L HN 0.189 nan 8.230 nan 0.000 0.434 523 E N -0.721 119.555 120.200 0.127 0.000 2.097 523 E HA -0.250 4.101 4.350 0.002 0.000 0.196 523 E C 1.849 178.580 176.600 0.217 0.000 1.000 523 E CA 1.588 58.120 56.400 0.220 0.000 0.804 523 E CB 0.030 29.837 29.700 0.178 0.000 0.740 523 E HN 0.466 nan 8.360 nan 0.000 0.454 524 D N -0.076 120.394 120.400 0.116 0.000 2.117 524 D HA -0.155 4.486 4.640 0.002 0.000 0.198 524 D C 1.960 178.276 176.300 0.025 0.000 0.982 524 D CA 1.132 55.160 54.000 0.047 0.000 0.828 524 D CB -0.019 40.802 40.800 0.035 0.000 0.967 524 D HN 0.069 nan 8.370 nan 0.000 0.464 525 K N 0.133 120.564 120.400 0.052 0.000 2.063 525 K HA -0.190 4.131 4.320 0.002 0.000 0.208 525 K C 2.037 178.551 176.600 -0.144 0.000 1.048 525 K CA 1.254 57.508 56.287 -0.054 0.000 0.928 525 K CB -0.408 32.072 32.500 -0.035 0.000 0.713 525 K HN 0.184 nan 8.250 nan 0.000 0.442 526 Y N 0.001 120.333 120.300 0.052 0.000 2.314 526 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 526 Y C 2.504 178.396 175.900 -0.013 0.000 1.129 526 Y CA 1.238 59.372 58.100 0.058 0.000 1.201 526 Y CB 0.007 38.556 38.460 0.148 0.000 0.999 526 Y HN 0.025 nan 8.280 nan 0.000 0.541 527 R N -0.325 120.195 120.500 0.033 0.000 2.066 527 R HA -0.132 4.208 4.340 0.002 0.000 0.232 527 R C 2.048 178.212 176.300 -0.227 0.000 1.131 527 R CA 1.574 57.495 56.100 -0.298 0.000 0.955 527 R CB -0.431 29.599 30.300 -0.449 0.000 0.851 527 R HN 0.171 nan 8.270 nan 0.000 0.432 528 V N -0.084 119.728 119.914 -0.170 0.000 2.379 528 V HA -0.173 3.948 4.120 0.002 0.000 0.245 528 V C 2.110 178.079 176.094 -0.210 0.000 1.044 528 V CA 1.803 63.996 62.300 -0.179 0.000 1.036 528 V CB -0.190 31.550 31.823 -0.138 0.000 0.664 528 V HN 0.324 nan 8.190 nan 0.000 0.453 529 S N -1.335 114.243 115.700 -0.203 0.000 2.419 529 S HA -0.151 4.320 4.470 0.002 0.000 0.235 529 S C 1.383 175.789 174.600 -0.324 0.000 1.019 529 S CA 1.254 59.302 58.200 -0.252 0.000 0.982 529 S CB -0.203 62.846 63.200 -0.253 0.000 0.789 529 S HN 0.498 nan 8.310 nan 0.000 0.490 530 R N -0.795 119.529 120.500 -0.293 0.000 3.923 530 R HA -0.234 4.107 4.340 0.002 0.000 0.400 530 R C 0.275 176.283 176.300 -0.486 0.000 0.241 530 R CA 1.949 57.824 56.100 -0.374 0.000 1.284 530 R CB -1.548 28.432 30.300 -0.533 0.000 1.006 530 R HN 0.442 nan 8.270 nan 0.000 0.559 531 W N 1.197 122.128 121.300 -0.615 0.000 2.848 531 W HA 0.044 4.705 4.660 0.002 0.000 0.241 531 W C 0.459 176.381 176.519 -0.996 0.000 1.289 531 W CA 0.572 57.408 57.345 -0.847 0.000 1.396 531 W CB -0.406 28.830 29.460 -0.374 0.000 1.138 531 W HN 0.307 nan 8.180 nan 0.000 0.677 532 Q N 0.096 119.404 119.800 -0.821 0.000 3.122 532 Q HA 0.212 4.553 4.340 0.002 0.000 0.282 532 Q C -2.319 173.259 176.000 -0.703 0.000 0.947 532 Q CA -1.537 53.509 55.803 -1.262 0.000 0.812 532 Q CB 1.343 29.438 28.738 -1.073 0.000 1.333 532 Q HN -0.174 nan 8.270 nan 0.000 0.430 533 P HA 0.182 nan 4.420 nan 0.000 0.274 533 P C -2.508 174.846 177.300 0.091 0.000 1.231 533 P CA -1.264 61.749 63.100 -0.145 0.000 0.790 533 P CB 0.630 32.342 31.700 0.021 0.000 0.951 534 P HA 0.112 nan 4.420 nan 0.000 0.274 534 P C -0.705 176.738 177.300 0.239 0.000 1.256 534 P CA -0.261 62.847 63.100 0.014 0.000 0.795 534 P CB 0.360 32.017 31.700 -0.072 0.000 1.038 535 W N -0.311 121.122 121.300 0.221 0.000 2.237 535 W HA 0.338 4.999 4.660 0.001 0.000 0.335 535 W C 1.368 177.986 176.519 0.165 0.000 1.230 535 W CA -0.737 56.679 57.345 0.117 0.000 1.253 535 W CB -1.309 28.090 29.460 -0.101 0.000 1.129 535 W HN 0.042 nan 8.180 nan 0.000 0.590 536 V N 2.061 122.253 119.914 0.463 0.000 2.277 536 V HA -0.402 3.719 4.120 0.002 0.000 0.253 536 V C 2.368 178.612 176.094 0.249 0.000 1.067 536 V CA 2.482 64.983 62.300 0.336 0.000 1.047 536 V CB -0.947 31.056 31.823 0.301 0.000 0.649 536 V HN 0.699 nan 8.190 nan 0.000 0.447 537 K N -0.123 120.410 120.400 0.221 0.000 2.015 537 K HA -0.276 4.045 4.320 0.002 0.000 0.216 537 K C 2.128 178.846 176.600 0.197 0.000 1.052 537 K CA 2.279 58.660 56.287 0.156 0.000 0.937 537 K CB -0.389 32.150 32.500 0.065 0.000 0.719 537 K HN 0.646 nan 8.250 nan 0.000 0.446 538 E N 0.550 120.926 120.200 0.293 0.000 2.058 538 E HA -0.197 4.154 4.350 0.002 0.000 0.194 538 E C 2.160 178.854 176.600 0.157 0.000 0.997 538 E CA 1.553 58.079 56.400 0.210 0.000 0.801 538 E CB -0.283 29.535 29.700 0.198 0.000 0.746 538 E HN 0.061 nan 8.360 nan 0.000 0.450 539 V N 1.768 121.800 119.914 0.196 0.000 2.255 539 V HA -0.310 3.810 4.120 0.002 0.000 0.247 539 V C 2.465 178.726 176.094 0.279 0.000 1.051 539 V CA 1.997 64.447 62.300 0.250 0.000 1.018 539 V CB -0.911 31.067 31.823 0.259 0.000 0.641 539 V HN 0.366 nan 8.190 nan 0.000 0.445 540 A N 0.354 123.295 122.820 0.202 0.000 1.986 540 A HA -0.139 4.182 4.320 0.002 0.000 0.220 540 A C 2.357 180.021 177.584 0.133 0.000 1.171 540 A CA 2.104 54.237 52.037 0.160 0.000 0.640 540 A CB -1.130 17.939 19.000 0.115 0.000 0.811 540 A HN 0.571 nan 8.150 nan 0.000 0.451 541 G N -0.730 108.135 108.800 0.108 0.000 2.394 541 G HA2 -0.114 3.847 3.960 0.002 0.000 0.214 541 G HA3 -0.114 3.847 3.960 0.002 0.000 0.214 541 G C 1.954 176.875 174.900 0.036 0.000 1.176 541 G CA 1.513 46.652 45.100 0.065 0.000 0.786 541 G HN 0.823 nan 8.290 nan 0.000 0.533 542 S N -0.652 115.058 115.700 0.017 0.000 2.461 542 S HA 0.162 4.633 4.470 0.002 0.000 0.228 542 S C 1.815 176.280 174.600 -0.225 0.000 1.005 542 S CA 0.382 58.513 58.200 -0.116 0.000 0.942 542 S CB -0.358 62.738 63.200 -0.173 0.000 0.776 542 S HN 0.215 nan 8.310 nan 0.000 0.514 543 F N 1.941 121.891 119.950 -0.001 0.000 2.749 543 F HA 0.423 4.951 4.527 0.002 0.000 0.300 543 F C 1.189 176.988 175.800 -0.002 0.000 1.103 543 F CA 0.082 58.078 58.000 -0.006 0.000 1.342 543 F CB -0.045 38.952 39.000 -0.006 0.000 1.098 543 F HN 0.272 nan 8.300 nan 0.000 0.586 544 N N 1.742 120.526 118.700 0.140 0.000 2.771 544 N HA -0.195 4.546 4.740 0.002 0.000 0.249 544 N C -1.144 174.418 175.510 0.087 0.000 1.069 544 N CA -0.041 53.060 53.050 0.085 0.000 0.688 544 N CB -1.074 37.443 38.487 0.050 0.000 0.928 544 N HN 0.228 nan 8.380 nan 0.000 0.551 545 L N 1.198 122.479 121.223 0.097 0.000 2.365 545 L HA 0.374 4.715 4.340 0.002 0.000 0.273 545 L C -0.047 176.857 176.870 0.058 0.000 1.000 545 L CA -0.898 53.987 54.840 0.074 0.000 0.819 545 L CB 1.447 43.551 42.059 0.076 0.000 1.284 545 L HN 0.090 nan 8.230 nan 0.000 0.418 546 D N 4.744 125.171 120.400 0.044 0.000 2.601 546 D HA -0.074 4.567 4.640 0.002 0.000 0.229 546 D C -1.290 175.036 176.300 0.043 0.000 1.140 546 D CA -0.664 53.360 54.000 0.040 0.000 0.862 546 D CB 0.551 41.372 40.800 0.036 0.000 1.192 546 D HN 0.323 nan 8.370 nan 0.000 0.480 547 P HA -0.237 nan 4.420 nan 0.000 0.216 547 P C 1.335 178.662 177.300 0.045 0.000 1.150 547 P CA 1.517 64.645 63.100 0.046 0.000 0.843 547 P CB 0.194 31.918 31.700 0.041 0.000 0.787 548 S N -0.256 115.470 115.700 0.044 0.000 2.371 548 S HA -0.182 4.289 4.470 0.002 0.000 0.224 548 S C 2.223 176.854 174.600 0.053 0.000 1.029 548 S CA 1.238 59.468 58.200 0.050 0.000 0.978 548 S CB -0.892 62.336 63.200 0.047 0.000 0.833 548 S HN 0.161 nan 8.310 nan 0.000 0.466 549 E N -0.099 120.125 120.200 0.041 0.000 2.106 549 E HA -0.110 4.241 4.350 0.002 0.000 0.192 549 E C 2.085 178.690 176.600 0.009 0.000 0.984 549 E CA 1.059 57.478 56.400 0.031 0.000 0.806 549 E CB -0.226 29.486 29.700 0.021 0.000 0.750 549 E HN 0.500 nan 8.360 nan 0.000 0.458 550 L N 1.565 122.793 121.223 0.009 0.000 2.046 550 L HA -0.177 4.163 4.340 0.002 0.000 0.208 550 L C 2.249 179.120 176.870 0.001 0.000 1.077 550 L CA 2.002 56.834 54.840 -0.014 0.000 0.747 550 L CB -0.504 41.559 42.059 0.007 0.000 0.896 550 L HN 0.117 nan 8.230 nan 0.000 0.432 551 E N 0.095 120.319 120.200 0.040 0.000 2.085 551 E HA -0.296 4.055 4.350 0.002 0.000 0.194 551 E C 2.136 178.810 176.600 0.123 0.000 0.994 551 E CA 1.811 58.252 56.400 0.070 0.000 0.801 551 E CB -0.319 29.426 29.700 0.076 0.000 0.743 551 E HN 0.628 nan 8.360 nan 0.000 0.453 552 E N -0.233 120.042 120.200 0.125 0.000 2.070 552 E HA -0.216 4.135 4.350 0.002 0.000 0.197 552 E C 2.106 178.800 176.600 0.155 0.000 1.004 552 E CA 1.661 58.168 56.400 0.178 0.000 0.805 552 E CB -0.198 29.600 29.700 0.163 0.000 0.744 552 E HN 0.379 nan 8.360 nan 0.000 0.451 553 L N 0.260 121.494 121.223 0.019 0.000 2.095 553 L HA -0.115 4.226 4.340 0.002 0.000 0.204 553 L C 2.632 179.492 176.870 -0.018 0.000 1.080 553 L CA 0.520 55.302 54.840 -0.096 0.000 0.759 553 L CB -0.346 41.573 42.059 -0.233 0.000 0.914 553 L HN 0.204 nan 8.230 nan 0.000 0.439 554 L N -0.833 120.363 121.223 -0.044 0.000 2.083 554 L HA -0.260 4.080 4.340 0.002 0.000 0.209 554 L C 2.640 179.552 176.870 0.070 0.000 1.083 554 L CA 1.359 56.124 54.840 -0.125 0.000 0.752 554 L CB -0.722 41.142 42.059 -0.324 0.000 0.899 554 L HN 0.361 nan 8.230 nan 0.000 0.433 555 H N -1.257 117.844 119.070 0.053 0.000 2.357 555 H HA -0.258 4.299 4.556 0.002 0.000 0.301 555 H C 2.316 177.730 175.328 0.144 0.000 1.082 555 H CA 1.724 57.839 56.048 0.110 0.000 1.342 555 H CB 0.130 29.965 29.762 0.121 0.000 1.389 555 H HN 0.360 nan 8.280 nan 0.000 0.511 556 Y N 1.018 121.372 120.300 0.090 0.000 2.163 556 Y HA -0.178 4.373 4.550 0.002 0.000 0.288 556 Y C 2.270 178.210 175.900 0.066 0.000 1.136 556 Y CA 1.317 59.461 58.100 0.073 0.000 1.147 556 Y CB -0.293 38.281 38.460 0.190 0.000 0.987 556 Y HN 0.111 nan 8.280 nan 0.000 0.509 557 L N -0.772 120.625 121.223 0.291 0.000 2.079 557 L HA -0.240 4.101 4.340 0.002 0.000 0.210 557 L C 2.327 179.217 176.870 0.033 0.000 1.081 557 L CA 1.066 55.986 54.840 0.133 0.000 0.752 557 L CB -0.698 41.392 42.059 0.052 0.000 0.896 557 L HN 0.189 nan 8.230 nan 0.000 0.433 558 V N -0.348 119.616 119.914 0.082 0.000 2.323 558 V HA -0.242 3.879 4.120 0.002 0.000 0.244 558 V C 2.600 178.726 176.094 0.054 0.000 1.041 558 V CA 1.576 63.938 62.300 0.103 0.000 1.025 558 V CB -0.512 31.437 31.823 0.210 0.000 0.656 558 V HN 0.388 nan 8.190 nan 0.000 0.451 559 R N -0.166 120.352 120.500 0.030 0.000 2.119 559 R HA -0.264 4.077 4.340 0.002 0.000 0.246 559 R C 2.377 178.616 176.300 -0.102 0.000 1.146 559 R CA 2.158 58.223 56.100 -0.058 0.000 0.962 559 R CB -0.350 29.856 30.300 -0.158 0.000 0.863 559 R HN 0.606 nan 8.270 nan 0.000 0.442 560 E N -0.811 119.290 120.200 -0.165 0.000 2.152 560 E HA -0.104 4.247 4.350 0.002 0.000 0.192 560 E C 0.794 177.355 176.600 -0.066 0.000 0.983 560 E CA 1.002 57.310 56.400 -0.153 0.000 0.818 560 E CB 0.265 29.848 29.700 -0.195 0.000 0.758 560 E HN 0.508 nan 8.360 nan 0.000 0.467 561 G N -0.287 108.486 108.800 -0.047 0.000 2.168 561 G HA2 -0.211 3.750 3.960 0.002 0.000 0.197 561 G HA3 -0.211 3.750 3.960 0.002 0.000 0.197 561 G C 0.823 175.685 174.900 -0.064 0.000 0.997 561 G CA 0.308 45.387 45.100 -0.034 0.000 0.658 561 G HN 0.224 nan 8.290 nan 0.000 0.513 562 V N 0.313 120.177 119.914 -0.083 0.000 2.488 562 V HA 0.281 4.402 4.120 0.002 0.000 0.246 562 V C 1.515 177.437 176.094 -0.288 0.000 1.046 562 V CA 1.826 64.016 62.300 -0.184 0.000 1.053 562 V CB -0.137 31.638 31.823 -0.081 0.000 0.679 562 V HN 0.410 nan 8.190 nan 0.000 0.458 563 L N -0.939 120.202 121.223 -0.137 0.000 2.319 563 L HA 0.651 4.992 4.340 0.002 0.000 0.267 563 L C -0.999 175.878 176.870 0.011 0.000 1.011 563 L CA -0.642 54.144 54.840 -0.090 0.000 0.818 563 L CB 2.157 44.130 42.059 -0.142 0.000 1.316 563 L HN -0.202 nan 8.230 nan 0.000 0.432 564 V N 1.063 121.004 119.914 0.045 0.000 2.709 564 V HA 0.309 4.430 4.120 0.002 0.000 0.308 564 V C -0.323 175.718 176.094 -0.089 0.000 1.062 564 V CA -0.880 61.406 62.300 -0.023 0.000 0.901 564 V CB 2.161 33.915 31.823 -0.115 0.000 1.003 564 V HN 0.616 nan 8.190 nan 0.000 0.425 565 K N 2.950 123.244 120.400 -0.176 0.000 2.273 565 K HA 0.350 4.671 4.320 0.002 0.000 0.287 565 K C 0.316 176.691 176.600 -0.375 0.000 1.089 565 K CA -0.390 55.647 56.287 -0.416 0.000 0.909 565 K CB 0.837 33.120 32.500 -0.362 0.000 1.123 565 K HN 0.547 nan 8.250 nan 0.000 0.473 566 I N 3.398 123.767 120.570 -0.335 0.000 2.277 566 I HA -0.164 4.007 4.170 0.002 0.000 0.243 566 I C 0.607 176.720 176.117 -0.007 0.000 1.094 566 I CA 0.993 62.124 61.300 -0.281 0.000 1.393 566 I CB -0.233 37.605 38.000 -0.270 0.000 1.078 566 I HN 0.791 nan 8.210 nan 0.000 0.417 567 N N -2.645 116.068 118.700 0.022 0.000 3.308 567 N HA 0.066 4.807 4.740 0.002 0.000 0.276 567 N C -0.090 175.409 175.510 -0.020 0.000 1.533 567 N CA -0.499 52.577 53.050 0.044 0.000 0.878 567 N CB 0.004 38.569 38.487 0.131 0.000 1.566 567 N HN -0.288 nan 8.380 nan 0.000 0.546 568 D N -0.571 119.823 120.400 -0.011 0.000 2.311 568 D HA -0.116 4.525 4.640 0.002 0.000 0.212 568 D C 0.683 176.988 176.300 0.009 0.000 0.972 568 D CA 1.462 55.450 54.000 -0.021 0.000 0.887 568 D CB 0.132 40.919 40.800 -0.022 0.000 0.915 568 D HN 0.797 nan 8.370 nan 0.000 0.497 569 E N -1.352 118.847 120.200 -0.001 0.000 2.572 569 E HA 0.095 4.446 4.350 0.002 0.000 0.220 569 E C -0.029 176.683 176.600 0.187 0.000 0.945 569 E CA -0.239 56.185 56.400 0.039 0.000 1.070 569 E CB 0.152 29.762 29.700 -0.150 0.000 1.090 569 E HN 0.065 nan 8.360 nan 0.000 0.506 570 F N 1.476 121.619 119.950 0.323 0.000 2.427 570 F HA 0.422 4.949 4.527 0.001 0.000 0.348 570 F C -0.703 175.233 175.800 0.228 0.000 1.125 570 F CA -1.332 56.909 58.000 0.402 0.000 0.989 570 F CB 1.044 40.310 39.000 0.443 0.000 1.165 570 F HN -0.095 nan 8.300 nan 0.000 0.442 571 Y N 1.387 121.983 120.300 0.494 0.000 2.496 571 Y HA 0.435 4.986 4.550 0.002 0.000 0.331 571 Y C -0.782 175.337 175.900 0.366 0.000 1.140 571 Y CA -1.122 57.110 58.100 0.219 0.000 1.166 571 Y CB 1.356 39.676 38.460 -0.234 0.000 1.249 571 Y HN 0.434 nan 8.280 nan 0.000 0.479 572 W N 0.283 121.635 121.300 0.087 0.000 2.844 572 W HA 0.367 5.028 4.660 0.001 0.000 0.340 572 W C -0.462 176.113 176.519 0.094 0.000 1.093 572 W CA -1.156 56.261 57.345 0.121 0.000 1.212 572 W CB 0.908 30.380 29.460 0.020 0.000 1.422 572 W HN 0.520 nan 8.180 nan 0.000 0.515 573 H N 2.098 121.321 119.070 0.254 0.000 2.615 573 H HA 0.156 4.712 4.556 0.002 0.000 0.363 573 H C 1.861 177.303 175.328 0.190 0.000 1.148 573 H CA 0.479 56.630 56.048 0.172 0.000 1.401 573 H CB 1.174 31.020 29.762 0.140 0.000 1.461 573 H HN 0.562 nan 8.280 nan 0.000 0.588 574 R N 2.550 122.961 120.500 -0.148 0.000 2.115 574 R HA -0.154 4.187 4.340 0.002 0.000 0.230 574 R C 1.748 178.176 176.300 0.213 0.000 1.111 574 R CA 1.681 57.805 56.100 0.040 0.000 0.976 574 R CB -0.178 30.087 30.300 -0.059 0.000 0.870 574 R HN 0.764 nan 8.270 nan 0.000 0.445 575 Q N 0.305 120.348 119.800 0.406 0.000 2.050 575 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 575 Q C 2.201 178.373 176.000 0.287 0.000 0.980 575 Q CA 1.909 57.891 55.803 0.298 0.000 0.840 575 Q CB -0.146 28.745 28.738 0.256 0.000 0.898 575 Q HN 0.565 nan 8.270 nan 0.000 0.424 576 A N 0.584 123.612 122.820 0.347 0.000 1.877 576 A HA -0.198 4.123 4.320 0.002 0.000 0.216 576 A C 1.971 179.981 177.584 0.711 0.000 1.186 576 A CA 1.271 53.581 52.037 0.454 0.000 0.620 576 A CB -0.737 18.461 19.000 0.331 0.000 0.822 576 A HN 0.411 nan 8.150 nan 0.000 0.443 577 L N 0.118 121.693 121.223 0.586 0.000 2.017 577 L HA -0.037 4.304 4.340 0.002 0.000 0.208 577 L C 2.455 179.422 176.870 0.162 0.000 1.073 577 L CA 2.317 57.355 54.840 0.331 0.000 0.745 577 L CB -1.084 41.050 42.059 0.126 0.000 0.894 577 L HN 0.323 nan 8.230 nan 0.000 0.432 578 G N -1.275 107.622 108.800 0.162 0.000 2.440 578 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 578 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 578 G C 1.447 176.429 174.900 0.137 0.000 1.154 578 G CA 0.852 46.008 45.100 0.094 0.000 0.767 578 G HN 0.541 nan 8.290 nan 0.000 0.552 579 E N 0.334 120.692 120.200 0.264 0.000 2.208 579 E HA 0.113 4.464 4.350 0.002 0.000 0.193 579 E C 2.759 179.573 176.600 0.356 0.000 0.988 579 E CA 0.550 57.150 56.400 0.333 0.000 0.828 579 E CB -0.048 29.892 29.700 0.399 0.000 0.763 579 E HN 0.436 nan 8.360 nan 0.000 0.478 580 A N 1.069 124.048 122.820 0.265 0.000 2.016 580 A HA -0.062 4.259 4.320 0.002 0.000 0.217 580 A C 1.963 179.474 177.584 -0.121 0.000 1.162 580 A CA 0.599 52.551 52.037 -0.142 0.000 0.662 580 A CB -0.101 18.689 19.000 -0.349 0.000 0.812 580 A HN 0.026 nan 8.150 nan 0.000 0.450 581 R N -0.198 120.245 120.500 -0.094 0.000 2.096 581 R HA -0.078 4.263 4.340 0.002 0.000 0.235 581 R C 2.030 178.364 176.300 0.057 0.000 1.127 581 R CA 1.299 57.313 56.100 -0.143 0.000 0.968 581 R CB -0.165 29.860 30.300 -0.457 0.000 0.861 581 R HN 0.469 nan 8.270 nan 0.000 0.440 582 E N 0.337 120.575 120.200 0.063 0.000 2.077 582 E HA -0.147 4.204 4.350 0.002 0.000 0.193 582 E C 2.106 178.740 176.600 0.057 0.000 0.989 582 E CA 1.183 57.634 56.400 0.086 0.000 0.800 582 E CB -0.030 29.727 29.700 0.094 0.000 0.746 582 E HN 0.117 nan 8.360 nan 0.000 0.452 583 V N 2.019 121.952 119.914 0.031 0.000 2.287 583 V HA -0.278 3.843 4.120 0.002 0.000 0.248 583 V C 2.455 178.490 176.094 -0.099 0.000 1.053 583 V CA 1.345 63.626 62.300 -0.030 0.000 1.027 583 V CB -0.427 31.331 31.823 -0.108 0.000 0.646 583 V HN 0.238 nan 8.190 nan 0.000 0.447 584 I N -0.141 120.365 120.570 -0.106 0.000 2.163 584 I HA -0.237 3.934 4.170 0.002 0.000 0.243 584 I C 2.443 178.527 176.117 -0.055 0.000 1.085 584 I CA 1.712 62.921 61.300 -0.151 0.000 1.347 584 I CB -1.275 36.733 38.000 0.014 0.000 1.044 584 I HN 0.375 nan 8.210 nan 0.000 0.408 585 K N 0.904 121.356 120.400 0.086 0.000 2.020 585 K HA -0.222 4.099 4.320 0.002 0.000 0.212 585 K C 1.879 178.488 176.600 0.014 0.000 1.050 585 K CA 2.078 58.407 56.287 0.070 0.000 0.929 585 K CB -0.316 32.255 32.500 0.118 0.000 0.714 585 K HN 0.442 nan 8.250 nan 0.000 0.443 586 N N 0.858 119.560 118.700 0.004 0.000 2.036 586 N HA -0.215 4.526 4.740 0.002 0.000 0.195 586 N C 1.764 177.250 175.510 -0.041 0.000 1.037 586 N CA 1.087 54.131 53.050 -0.010 0.000 0.855 586 N CB -0.204 38.282 38.487 -0.002 0.000 1.033 586 N HN 0.028 nan 8.380 nan 0.000 0.423 587 L N 1.126 122.284 121.223 -0.108 0.000 2.043 587 L HA -0.147 4.194 4.340 0.002 0.000 0.212 587 L C 1.959 178.789 176.870 -0.067 0.000 1.075 587 L CA 1.722 56.467 54.840 -0.159 0.000 0.752 587 L CB -0.705 41.122 42.059 -0.386 0.000 0.891 587 L HN 0.170 nan 8.230 nan 0.000 0.432 588 A N -1.489 121.314 122.820 -0.027 0.000 2.169 588 A HA -0.039 4.282 4.320 0.002 0.000 0.212 588 A C 2.378 180.008 177.584 0.077 0.000 1.153 588 A CA 1.059 53.181 52.037 0.142 0.000 0.756 588 A CB -0.807 18.309 19.000 0.194 0.000 0.813 588 A HN 0.652 nan 8.150 nan 0.000 0.471 589 S N 0.026 115.746 115.700 0.034 0.000 2.453 589 S HA -0.121 4.350 4.470 0.002 0.000 0.231 589 S C 1.633 176.248 174.600 0.025 0.000 1.005 589 S CA 1.690 59.904 58.200 0.023 0.000 0.949 589 S CB -0.978 62.231 63.200 0.015 0.000 0.774 589 S HN 0.731 nan 8.310 nan 0.000 0.510 590 T N -1.800 112.774 114.554 0.032 0.000 3.163 590 T HA 0.553 4.904 4.350 0.002 0.000 0.252 590 T C 0.945 175.671 174.700 0.043 0.000 1.056 590 T CA 0.249 62.368 62.100 0.032 0.000 0.947 590 T CB -0.472 68.413 68.868 0.027 0.000 1.016 590 T HN 1.284 nan 8.240 nan 0.000 0.554 591 G N 1.597 110.431 108.800 0.056 0.000 2.479 591 G HA2 0.124 4.085 3.960 0.002 0.000 0.686 591 G HA3 0.124 4.085 3.960 0.002 0.000 0.686 591 G C -3.118 171.839 174.900 0.096 0.000 1.295 591 G CA -1.067 44.065 45.100 0.054 0.000 0.922 591 G HN 0.270 nan 8.290 nan 0.000 0.582 592 P HA 0.478 nan 4.420 nan 0.000 0.266 592 P C -0.228 177.105 177.300 0.056 0.000 1.195 592 P CA 0.219 63.309 63.100 -0.015 0.000 0.768 592 P CB 0.097 31.756 31.700 -0.068 0.000 0.838 593 F N -0.116 119.822 119.950 -0.019 0.000 2.561 593 F HA 0.834 5.362 4.527 0.001 0.000 0.321 593 F C 0.314 176.109 175.800 -0.009 0.000 1.065 593 F CA -1.214 56.779 58.000 -0.011 0.000 0.934 593 F CB 0.857 39.851 39.000 -0.010 0.000 1.215 593 F HN 0.326 nan 8.300 nan 0.000 0.471 594 G N 1.036 109.952 108.800 0.193 0.000 2.522 594 G HA2 0.375 4.336 3.960 0.002 0.000 0.304 594 G HA3 0.375 4.336 3.960 0.002 0.000 0.304 594 G C 0.098 175.129 174.900 0.220 0.000 1.210 594 G CA -0.585 44.581 45.100 0.109 0.000 0.960 594 G HN 0.980 nan 8.290 nan 0.000 0.497 595 L N 0.865 122.165 121.223 0.128 0.000 2.017 595 L HA 0.013 4.354 4.340 0.002 0.000 0.208 595 L C 2.897 179.838 176.870 0.119 0.000 1.073 595 L CA 2.934 57.856 54.840 0.137 0.000 0.745 595 L CB -0.807 41.305 42.059 0.087 0.000 0.894 595 L HN 0.549 nan 8.230 nan 0.000 0.432 596 A N -0.558 122.317 122.820 0.091 0.000 1.940 596 A HA -0.255 4.066 4.320 0.002 0.000 0.219 596 A C 2.123 179.751 177.584 0.072 0.000 1.176 596 A CA 2.060 54.141 52.037 0.073 0.000 0.631 596 A CB -0.713 18.322 19.000 0.058 0.000 0.814 596 A HN 0.654 nan 8.150 nan 0.000 0.446 597 E N -0.428 119.829 120.200 0.095 0.000 2.285 597 E HA 0.143 4.494 4.350 0.002 0.000 0.194 597 E C 2.092 178.703 176.600 0.018 0.000 0.997 597 E CA 0.748 57.189 56.400 0.070 0.000 0.845 597 E CB -0.196 29.565 29.700 0.101 0.000 0.782 597 E HN 0.620 nan 8.360 nan 0.000 0.491 598 A N 1.358 124.202 122.820 0.040 0.000 1.898 598 A HA -0.099 4.222 4.320 0.002 0.000 0.214 598 A C 2.102 179.656 177.584 -0.050 0.000 1.183 598 A CA 0.879 52.868 52.037 -0.081 0.000 0.622 598 A CB -0.210 18.787 19.000 -0.003 0.000 0.824 598 A HN 0.011 nan 8.150 nan 0.000 0.444 599 R N 0.484 120.995 120.500 0.019 0.000 2.083 599 R HA -0.173 4.168 4.340 0.002 0.000 0.237 599 R C 1.255 177.573 176.300 0.029 0.000 1.137 599 R CA 2.168 58.289 56.100 0.035 0.000 0.951 599 R CB -0.787 29.552 30.300 0.065 0.000 0.851 599 R HN 0.457 nan 8.270 nan 0.000 0.434 600 D N 0.530 120.946 120.400 0.026 0.000 2.092 600 D HA -0.152 4.489 4.640 0.002 0.000 0.193 600 D C 1.790 178.101 176.300 0.018 0.000 0.994 600 D CA 1.918 55.934 54.000 0.027 0.000 0.828 600 D CB -0.516 40.299 40.800 0.025 0.000 0.963 600 D HN 0.351 nan 8.370 nan 0.000 0.450 601 A N 0.084 122.892 122.820 -0.021 0.000 2.032 601 A HA -0.138 4.183 4.320 0.002 0.000 0.221 601 A C 2.123 179.698 177.584 -0.016 0.000 1.165 601 A CA 1.147 53.160 52.037 -0.040 0.000 0.645 601 A CB -0.563 18.364 19.000 -0.122 0.000 0.807 601 A HN 0.285 nan 8.150 nan 0.000 0.453 602 L N -1.284 119.917 121.223 -0.037 0.000 2.693 602 L HA 0.271 4.612 4.340 0.002 0.000 0.235 602 L C 1.412 178.422 176.870 0.233 0.000 1.127 602 L CA 0.257 55.079 54.840 -0.029 0.000 0.914 602 L CB -0.029 41.823 42.059 -0.345 0.000 1.193 602 L HN 0.444 nan 8.230 nan 0.000 0.502 603 G N 0.871 109.757 108.800 0.143 0.000 2.424 603 G HA2 -0.302 3.659 3.960 0.002 0.000 0.294 603 G HA3 -0.302 3.659 3.960 0.002 0.000 0.294 603 G C 0.289 175.271 174.900 0.136 0.000 0.939 603 G CA 0.904 46.080 45.100 0.127 0.000 1.143 603 G HN 0.377 nan 8.290 nan 0.000 0.507 604 S N -1.344 114.432 115.700 0.127 0.000 2.993 604 S HA 0.914 5.385 4.470 0.002 0.000 0.281 604 S C 0.516 175.209 174.600 0.155 0.000 1.033 604 S CA 0.624 58.911 58.200 0.145 0.000 0.950 604 S CB 1.500 64.793 63.200 0.155 0.000 1.349 604 S HN 1.701 nan 8.310 nan 0.000 0.652 605 S N -0.611 115.228 115.700 0.232 0.000 2.661 605 S HA 0.544 5.015 4.470 0.002 0.000 0.285 605 S C 0.240 174.931 174.600 0.151 0.000 1.138 605 S CA -0.829 57.479 58.200 0.180 0.000 0.855 605 S CB 1.326 64.630 63.200 0.174 0.000 1.136 605 S HN 0.663 nan 8.310 nan 0.000 0.484 606 R N 0.808 121.363 120.500 0.092 0.000 2.115 606 R HA -0.036 4.305 4.340 0.002 0.000 0.230 606 R C 2.225 178.559 176.300 0.056 0.000 1.111 606 R CA 1.486 57.633 56.100 0.079 0.000 0.976 606 R CB -0.407 29.934 30.300 0.068 0.000 0.870 606 R HN 0.826 nan 8.270 nan 0.000 0.445 607 K N 0.578 120.968 120.400 -0.017 0.000 2.113 607 K HA -0.228 4.093 4.320 0.002 0.000 0.208 607 K C 1.234 177.719 176.600 -0.191 0.000 1.047 607 K CA 1.741 57.961 56.287 -0.112 0.000 0.928 607 K CB -0.136 32.210 32.500 -0.256 0.000 0.716 607 K HN 0.257 nan 8.250 nan 0.000 0.446 608 Y N 0.002 120.330 120.300 0.047 0.000 2.301 608 Y HA -0.029 4.522 4.550 0.002 0.000 0.295 608 Y C 2.331 178.272 175.900 0.068 0.000 1.119 608 Y CA 0.402 58.468 58.100 -0.057 0.000 1.162 608 Y CB 0.007 38.410 38.460 -0.095 0.000 1.046 608 Y HN -0.179 nan 8.280 nan 0.000 0.538 609 V N -0.014 120.038 119.914 0.230 0.000 2.427 609 V HA -0.249 3.872 4.120 0.002 0.000 0.248 609 V C 2.245 178.410 176.094 0.118 0.000 1.051 609 V CA 1.232 63.624 62.300 0.154 0.000 1.048 609 V CB -0.728 31.161 31.823 0.109 0.000 0.666 609 V HN 0.291 nan 8.190 nan 0.000 0.456 610 L N 1.101 122.396 121.223 0.120 0.000 1.971 610 L HA -0.092 4.249 4.340 0.002 0.000 0.215 610 L C -0.026 176.916 176.870 0.120 0.000 1.072 610 L CA 2.614 57.521 54.840 0.111 0.000 0.758 610 L CB -1.963 40.160 42.059 0.107 0.000 0.889 610 L HN 0.244 nan 8.230 nan 0.000 0.433 611 P HA -0.187 nan 4.420 nan 0.000 0.216 611 P C 1.939 179.295 177.300 0.094 0.000 1.150 611 P CA 1.332 64.544 63.100 0.187 0.000 0.843 611 P CB -0.132 31.776 31.700 0.347 0.000 0.787 612 L N -0.819 120.414 121.223 0.016 0.000 1.970 612 L HA -0.185 4.156 4.340 0.002 0.000 0.212 612 L C 2.173 179.021 176.870 -0.036 0.000 1.071 612 L CA 1.952 56.676 54.840 -0.192 0.000 0.751 612 L CB -1.379 40.487 42.059 -0.322 0.000 0.889 612 L HN -0.133 nan 8.230 nan 0.000 0.432 613 L N -0.598 120.641 121.223 0.027 0.000 2.012 613 L HA -0.224 4.117 4.340 0.002 0.000 0.210 613 L C 2.568 179.469 176.870 0.052 0.000 1.073 613 L CA 1.748 56.630 54.840 0.069 0.000 0.748 613 L CB -0.895 41.230 42.059 0.109 0.000 0.891 613 L HN 0.365 nan 8.230 nan 0.000 0.431 614 E N -0.590 119.644 120.200 0.056 0.000 2.097 614 E HA -0.300 4.051 4.350 0.002 0.000 0.196 614 E C 2.033 178.650 176.600 0.028 0.000 1.000 614 E CA 1.857 58.282 56.400 0.042 0.000 0.804 614 E CB -0.321 29.416 29.700 0.062 0.000 0.740 614 E HN 0.484 nan 8.360 nan 0.000 0.454 615 Y N 1.430 121.699 120.300 -0.051 0.000 2.114 615 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 615 Y C 1.934 177.796 175.900 -0.064 0.000 1.143 615 Y CA 1.456 59.506 58.100 -0.082 0.000 1.135 615 Y CB -0.292 38.067 38.460 -0.168 0.000 0.980 615 Y HN -0.071 nan 8.280 nan 0.000 0.499 616 L N 0.132 121.242 121.223 -0.189 0.000 2.265 616 L HA -0.202 4.139 4.340 0.002 0.000 0.215 616 L C 1.905 178.722 176.870 -0.089 0.000 1.117 616 L CA 1.226 55.975 54.840 -0.152 0.000 0.782 616 L CB -0.591 41.541 42.059 0.121 0.000 0.914 616 L HN 0.261 nan 8.230 nan 0.000 0.441 617 D N -0.302 120.049 120.400 -0.082 0.000 2.084 617 D HA -0.209 4.432 4.640 0.002 0.000 0.196 617 D C 2.102 178.335 176.300 -0.110 0.000 0.985 617 D CA 1.065 55.022 54.000 -0.071 0.000 0.826 617 D CB -0.145 40.625 40.800 -0.050 0.000 0.978 617 D HN 0.182 nan 8.370 nan 0.000 0.456 618 Q N 1.049 120.759 119.800 -0.150 0.000 2.077 618 Q HA -0.149 4.192 4.340 0.002 0.000 0.206 618 Q C 1.810 177.699 176.000 -0.186 0.000 0.989 618 Q CA 1.877 57.589 55.803 -0.152 0.000 0.853 618 Q CB -0.370 28.282 28.738 -0.143 0.000 0.907 618 Q HN 0.301 nan 8.270 nan 0.000 0.418 619 V N -2.566 117.163 119.914 -0.308 0.000 3.630 619 V HA 0.201 4.322 4.120 0.002 0.000 0.273 619 V C 0.305 176.342 176.094 -0.095 0.000 1.248 619 V CA 0.794 62.959 62.300 -0.226 0.000 1.170 619 V CB -1.004 30.618 31.823 -0.335 0.000 0.899 619 V HN 0.486 nan 8.190 nan 0.000 0.457 620 K N -1.544 118.811 120.400 -0.076 0.000 3.192 620 K HA -0.277 4.044 4.320 0.002 0.000 0.278 620 K C 0.448 177.063 176.600 0.025 0.000 1.164 620 K CA 1.067 57.334 56.287 -0.032 0.000 0.816 620 K CB -2.030 30.450 32.500 -0.034 0.000 1.256 620 K HN 0.642 nan 8.250 nan 0.000 0.497 621 F N 1.219 121.107 119.950 -0.104 0.000 2.262 621 F HA -0.025 4.503 4.527 0.002 0.000 0.292 621 F C 1.519 177.299 175.800 -0.033 0.000 1.081 621 F CA 1.324 59.286 58.000 -0.063 0.000 1.355 621 F CB 0.357 39.317 39.000 -0.068 0.000 1.069 621 F HN 0.090 nan 8.300 nan 0.000 0.506 622 T N -0.885 113.636 114.554 -0.056 0.000 2.949 622 T HA 0.555 4.906 4.350 0.002 0.000 0.287 622 T C -0.780 173.863 174.700 -0.095 0.000 1.034 622 T CA -0.916 61.112 62.100 -0.120 0.000 1.018 622 T CB 2.310 71.203 68.868 0.043 0.000 1.135 622 T HN 0.315 nan 8.240 nan 0.000 0.532 623 R N -0.088 120.340 120.500 -0.120 0.000 2.604 623 R HA 0.582 4.923 4.340 0.002 0.000 0.281 623 R C -1.140 175.082 176.300 -0.130 0.000 1.020 623 R CA -0.886 55.150 56.100 -0.107 0.000 0.899 623 R CB 1.706 31.947 30.300 -0.098 0.000 1.205 623 R HN 0.837 nan 8.270 nan 0.000 0.450 624 R N 2.635 123.069 120.500 -0.109 0.000 2.368 624 R HA 0.564 4.905 4.340 0.002 0.000 0.302 624 R C -1.611 174.628 176.300 -0.102 0.000 1.002 624 R CA -0.383 55.644 56.100 -0.122 0.000 0.929 624 R CB 1.769 32.014 30.300 -0.092 0.000 1.073 624 R HN 0.318 nan 8.270 nan 0.000 0.464 625 V N 5.441 125.288 119.914 -0.112 0.000 2.555 625 V HA 0.532 4.653 4.120 0.002 0.000 0.283 625 V C 0.729 176.776 176.094 -0.079 0.000 1.020 625 V CA 0.035 62.283 62.300 -0.087 0.000 0.883 625 V CB 0.621 32.390 31.823 -0.089 0.000 1.030 625 V HN 1.153 nan 8.190 nan 0.000 0.448 626 G N 4.679 113.443 108.800 -0.060 0.000 2.556 626 G HA2 -0.252 3.709 3.960 0.002 0.000 0.283 626 G HA3 -0.252 3.709 3.960 0.002 0.000 0.283 626 G C 0.219 175.086 174.900 -0.055 0.000 1.177 626 G CA 0.628 45.699 45.100 -0.049 0.000 0.978 626 G HN 0.611 nan 8.290 nan 0.000 0.554 627 D N 1.747 122.116 120.400 -0.052 0.000 2.336 627 D HA 0.377 5.018 4.640 0.002 0.000 0.228 627 D C 0.888 177.134 176.300 -0.090 0.000 1.120 627 D CA 0.719 54.687 54.000 -0.053 0.000 0.839 627 D CB 0.455 41.237 40.800 -0.029 0.000 0.932 627 D HN 0.224 nan 8.370 nan 0.000 0.509 628 K N -0.191 120.130 120.400 -0.132 0.000 2.350 628 K HA 0.591 4.912 4.320 0.002 0.000 0.241 628 K C -0.196 176.199 176.600 -0.342 0.000 0.994 628 K CA -0.538 55.621 56.287 -0.213 0.000 0.839 628 K CB 2.417 34.824 32.500 -0.155 0.000 1.244 628 K HN -0.199 nan 8.250 nan 0.000 0.443 629 R N -0.210 119.905 120.500 -0.642 0.000 2.867 629 R HA 0.717 5.058 4.340 0.002 0.000 0.268 629 R C -1.039 174.871 176.300 -0.651 0.000 1.014 629 R CA -1.165 54.515 56.100 -0.699 0.000 0.946 629 R CB 1.846 31.612 30.300 -0.890 0.000 1.208 629 R HN 0.448 nan 8.270 nan 0.000 0.477 630 V N -2.020 117.685 119.914 -0.347 0.000 3.141 630 V HA 0.645 4.766 4.120 0.002 0.000 0.312 630 V C -0.669 175.360 176.094 -0.108 0.000 1.157 630 V CA -0.935 61.274 62.300 -0.152 0.000 1.041 630 V CB 2.062 33.816 31.823 -0.116 0.000 1.071 630 V HN 0.383 nan 8.190 nan 0.000 0.441 631 V N 2.705 122.562 119.914 -0.095 0.000 2.383 631 V HA 0.440 4.560 4.120 0.002 0.000 0.275 631 V C 0.715 176.657 176.094 -0.253 0.000 1.036 631 V CA 0.245 62.382 62.300 -0.272 0.000 0.889 631 V CB 1.131 32.776 31.823 -0.297 0.000 0.985 631 V HN 1.056 nan 8.190 nan 0.000 0.459 632 V N 0.000 119.742 119.914 -0.287 0.000 2.409 632 V HA 0.000 4.121 4.120 0.002 0.000 0.244 632 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 632 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 632 V HN 0.000 nan 8.190 nan 0.000 0.556