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 2ijm_1_A DATA FIRST_RESID 414 DATA SEQUENCE DYEIQRERIE LGRCIGEGQF GDVHQGIYMS PENPALAVAI KTCKNCTSDS DATA SEQUENCE VREKFLQEAL TMRQFDHPHI VKLIGVITEN PVWIIMELCT LGELRSFLQV DATA SEQUENCE RKYSLDLASL ILYAYQLSTA LAYLESKRFV HRDIAARNVL VSSNDCVKLG DATA SEQUENCE DFGLSXXXXX XXXXXXXXXX LPIKWMAPES INFRRFTSAS DVWMFGVCMW DATA SEQUENCE EILMHGVKPF QGVKNNDVIG RIENGERLPM PPNCPPTLYS LMTKCWAYDP DATA SEQUENCE SRRPRFTELK AQLSTILEEE KAQQE 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.168 176.300 -0.221 0.000 2.045 414 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 414 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 415 Y N 1.049 121.320 120.300 -0.050 0.000 2.444 415 Y HA 0.303 4.662 4.550 -0.318 0.000 0.249 415 Y C 0.638 176.510 175.900 -0.047 0.000 1.134 415 Y CA -0.304 57.759 58.100 -0.061 0.000 1.261 415 Y CB 0.950 39.367 38.460 -0.072 0.000 1.143 415 Y HN -0.136 nan 8.280 nan 0.000 0.523 416 E N 1.742 121.996 120.200 0.090 0.000 2.376 416 E HA 0.192 4.349 4.350 -0.322 0.000 0.266 416 E C -0.800 175.832 176.600 0.052 0.000 1.009 416 E CA 0.350 56.787 56.400 0.060 0.000 0.902 416 E CB 0.246 29.967 29.700 0.035 0.000 0.972 416 E HN 0.224 nan 8.360 nan 0.000 0.439 417 I N 3.665 124.277 120.570 0.069 0.000 2.603 417 I HA 0.225 4.201 4.170 -0.322 0.000 0.300 417 I C -0.060 176.113 176.117 0.093 0.000 1.017 417 I CA -1.101 60.260 61.300 0.102 0.000 1.098 417 I CB 1.873 39.953 38.000 0.134 0.000 1.279 417 I HN 0.391 nan 8.210 nan 0.000 0.437 418 Q N 4.284 124.148 119.800 0.107 0.000 2.294 418 Q HA 0.235 4.382 4.340 -0.322 0.000 0.257 418 Q C 0.656 176.705 176.000 0.082 0.000 0.955 418 Q CA -0.482 55.359 55.803 0.063 0.000 0.936 418 Q CB 1.320 30.088 28.738 0.050 0.000 1.188 418 Q HN 0.588 nan 8.270 nan 0.000 0.420 419 R N 2.340 122.855 120.500 0.025 0.000 2.316 419 R HA -0.101 4.046 4.340 -0.322 0.000 0.202 419 R C 1.146 177.494 176.300 0.080 0.000 1.029 419 R CA 1.017 57.145 56.100 0.046 0.000 1.018 419 R CB 0.115 30.311 30.300 -0.175 0.000 0.888 419 R HN 0.584 nan 8.270 nan 0.000 0.471 420 E N 2.020 122.245 120.200 0.042 0.000 2.482 420 E HA -0.143 4.014 4.350 -0.322 0.000 0.196 420 E C 0.812 177.433 176.600 0.035 0.000 1.047 420 E CA 0.531 56.953 56.400 0.036 0.000 0.869 420 E CB -0.020 29.686 29.700 0.010 0.000 0.836 420 E HN 0.543 nan 8.360 nan 0.000 0.520 421 R N 0.426 120.958 120.500 0.054 0.000 2.317 421 R HA 0.322 4.469 4.340 -0.322 0.000 0.208 421 R C 0.056 176.385 176.300 0.048 0.000 0.914 421 R CA 0.014 56.110 56.100 -0.006 0.000 1.060 421 R CB 0.182 30.463 30.300 -0.031 0.000 1.015 421 R HN 0.079 nan 8.270 nan 0.000 0.498 422 I N 0.714 121.378 120.570 0.156 0.000 2.509 422 I HA 0.171 4.148 4.170 -0.322 0.000 0.293 422 I C -0.558 175.661 176.117 0.170 0.000 1.020 422 I CA -0.520 60.906 61.300 0.210 0.000 1.088 422 I CB 2.325 40.538 38.000 0.355 0.000 1.267 422 I HN -0.119 nan 8.210 nan 0.000 0.430 423 E N 5.780 126.039 120.200 0.099 0.000 2.165 423 E HA 0.485 4.642 4.350 -0.322 0.000 0.266 423 E C -1.066 175.532 176.600 -0.003 0.000 0.889 423 E CA -0.695 55.741 56.400 0.060 0.000 0.756 423 E CB 1.720 31.440 29.700 0.034 0.000 1.131 423 E HN 0.426 nan 8.360 nan 0.000 0.411 424 L N 2.552 123.736 121.223 -0.065 0.000 2.490 424 L HA 0.219 4.366 4.340 -0.322 0.000 0.274 424 L C 0.913 177.725 176.870 -0.097 0.000 1.201 424 L CA 0.318 55.037 54.840 -0.203 0.000 0.869 424 L CB 0.377 42.207 42.059 -0.382 0.000 1.123 424 L HN 0.669 nan 8.230 nan 0.000 0.484 425 G N 2.545 111.318 108.800 -0.046 0.000 3.212 425 G HA2 0.418 4.184 3.960 -0.322 0.000 0.188 425 G HA3 0.418 4.184 3.960 -0.322 0.000 0.188 425 G C -0.811 174.173 174.900 0.140 0.000 1.254 425 G CA -0.971 44.147 45.100 0.030 0.000 0.957 425 G HN 0.677 nan 8.290 nan 0.000 0.596 426 R N -1.500 119.066 120.500 0.111 0.000 2.619 426 R HA 0.055 4.202 4.340 -0.322 0.000 0.268 426 R C -0.104 176.252 176.300 0.094 0.000 0.990 426 R CA -0.223 55.941 56.100 0.106 0.000 1.092 426 R CB -0.332 29.995 30.300 0.044 0.000 0.935 426 R HN 0.345 nan 8.270 nan 0.000 0.415 427 C N 6.443 125.715 119.300 -0.046 0.000 2.540 427 C HA 0.222 4.489 4.460 -0.322 0.000 0.377 427 C C 1.776 176.662 174.990 -0.174 0.000 1.274 427 C CA -0.690 58.107 59.018 -0.368 0.000 1.718 427 C CB -1.693 25.818 27.740 -0.382 0.000 2.391 427 C HN 0.955 nan 8.230 nan 0.000 0.565 428 I N 4.306 124.784 120.570 -0.154 0.000 3.956 428 I HA 0.519 4.495 4.170 -0.322 0.000 0.333 428 I C 0.747 176.828 176.117 -0.060 0.000 1.302 428 I CA 0.328 61.587 61.300 -0.069 0.000 1.122 428 I CB -0.399 37.581 38.000 -0.032 0.000 1.013 428 I HN 0.738 nan 8.210 nan 0.000 0.405 429 G N 1.013 109.758 108.800 -0.092 0.000 2.338 429 G HA2 0.320 4.087 3.960 -0.322 0.000 0.295 429 G HA3 0.320 4.087 3.960 -0.322 0.000 0.295 429 G C -1.961 172.897 174.900 -0.071 0.000 1.461 429 G CA -0.776 44.289 45.100 -0.058 0.000 0.817 429 G HN 0.237 nan 8.290 nan 0.000 0.556 430 E N -0.354 119.823 120.200 -0.039 0.000 2.165 430 E HA 0.560 4.717 4.350 -0.322 0.000 0.266 430 E C 0.318 176.915 176.600 -0.005 0.000 0.889 430 E CA -0.739 55.644 56.400 -0.029 0.000 0.756 430 E CB 2.284 31.968 29.700 -0.027 0.000 1.131 430 E HN 0.702 nan 8.360 nan 0.000 0.411 431 G N 1.012 109.827 108.800 0.024 0.000 2.511 431 G HA2 0.009 3.776 3.960 -0.322 0.000 0.316 431 G HA3 0.009 3.776 3.960 -0.322 0.000 0.316 431 G C 0.478 175.385 174.900 0.011 0.000 1.210 431 G CA -0.313 44.818 45.100 0.053 0.000 0.969 431 G HN 0.570 nan 8.290 nan 0.000 0.492 432 Q N -0.996 118.778 119.800 -0.043 0.000 2.181 432 Q HA -0.094 4.053 4.340 -0.322 0.000 0.205 432 Q C 1.582 177.363 176.000 -0.364 0.000 0.980 432 Q CA 1.662 57.310 55.803 -0.259 0.000 0.862 432 Q CB -0.088 28.384 28.738 -0.442 0.000 0.905 432 Q HN 0.639 nan 8.270 nan 0.000 0.429 433 F N -1.814 118.179 119.950 0.072 0.000 2.653 433 F HA 0.322 4.652 4.527 -0.329 0.000 0.288 433 F C 1.086 176.854 175.800 -0.053 0.000 1.121 433 F CA 0.311 58.320 58.000 0.016 0.000 1.384 433 F CB 1.217 40.256 39.000 0.064 0.000 1.115 433 F HN 0.070 nan 8.300 nan 0.000 0.599 434 G N -0.965 107.924 108.800 0.147 0.000 2.428 434 G HA2 0.226 3.993 3.960 -0.322 0.000 0.304 434 G HA3 0.226 3.993 3.960 -0.322 0.000 0.304 434 G C -2.053 172.884 174.900 0.061 0.000 1.303 434 G CA -0.874 44.270 45.100 0.073 0.000 0.825 434 G HN -0.266 nan 8.290 nan 0.000 0.484 435 D N -0.351 120.067 120.400 0.031 0.000 2.372 435 D HA 0.444 4.891 4.640 -0.322 0.000 0.243 435 D C 0.248 176.518 176.300 -0.050 0.000 1.121 435 D CA 0.156 54.123 54.000 -0.054 0.000 0.898 435 D CB 1.819 42.538 40.800 -0.136 0.000 1.202 435 D HN 0.199 nan 8.370 nan 0.000 0.428 436 V N 3.121 122.963 119.914 -0.120 0.000 2.435 436 V HA 0.235 4.162 4.120 -0.322 0.000 0.290 436 V C 0.068 176.021 176.094 -0.234 0.000 1.030 436 V CA -0.606 61.645 62.300 -0.080 0.000 0.881 436 V CB 1.362 33.174 31.823 -0.018 0.000 0.983 436 V HN 0.470 nan 8.190 nan 0.000 0.445 437 H N 3.059 122.075 119.070 -0.091 0.000 2.569 437 H HA 0.406 4.769 4.556 -0.321 0.000 0.357 437 H C -0.439 174.840 175.328 -0.083 0.000 1.153 437 H CA -0.497 55.492 56.048 -0.100 0.000 1.193 437 H CB 2.445 32.104 29.762 -0.172 0.000 1.602 437 H HN 0.668 nan 8.280 nan 0.000 0.523 438 Q N 0.958 120.796 119.800 0.065 0.000 2.317 438 Q HA 0.485 4.632 4.340 -0.322 0.000 0.229 438 Q C -0.383 175.637 176.000 0.033 0.000 0.984 438 Q CA -0.378 55.448 55.803 0.038 0.000 0.911 438 Q CB 1.165 29.922 28.738 0.031 0.000 1.217 438 Q HN 0.937 nan 8.270 nan 0.000 0.501 439 G N 1.259 110.072 108.800 0.022 0.000 2.364 439 G HA2 0.330 4.097 3.960 -0.322 0.000 0.286 439 G HA3 0.330 4.097 3.960 -0.322 0.000 0.286 439 G C -1.941 172.982 174.900 0.040 0.000 1.241 439 G CA -0.558 44.551 45.100 0.015 0.000 0.887 439 G HN 0.602 nan 8.290 nan 0.000 0.484 440 I N 0.178 120.781 120.570 0.055 0.000 2.607 440 I HA 0.541 4.518 4.170 -0.322 0.000 0.290 440 I C -1.889 174.304 176.117 0.127 0.000 1.129 440 I CA -0.851 60.496 61.300 0.078 0.000 1.042 440 I CB 2.164 40.188 38.000 0.041 0.000 1.242 440 I HN 0.692 nan 8.210 nan 0.000 0.421 441 Y N 8.840 129.161 120.300 0.035 0.000 2.328 441 Y HA 0.653 5.011 4.550 -0.320 0.000 0.337 441 Y C -0.917 175.002 175.900 0.032 0.000 1.008 441 Y CA -0.815 57.311 58.100 0.044 0.000 1.129 441 Y CB 1.209 39.699 38.460 0.049 0.000 1.185 441 Y HN 0.465 nan 8.280 nan 0.000 0.476 442 M N 5.398 124.603 119.600 -0.658 0.000 2.204 442 M HA 0.584 4.871 4.480 -0.322 0.000 0.293 442 M C -1.321 174.602 176.300 -0.628 0.000 0.994 442 M CA -0.905 54.092 55.300 -0.506 0.000 0.925 442 M CB 1.923 34.396 32.600 -0.212 0.000 1.577 442 M HN 0.543 nan 8.290 nan 0.000 0.439 443 S N 1.396 116.804 115.700 -0.487 0.000 2.519 443 S HA 0.579 4.856 4.470 -0.322 0.000 0.309 443 S C -2.293 172.233 174.600 -0.123 0.000 1.100 443 S CA -1.267 56.775 58.200 -0.263 0.000 1.059 443 S CB 1.462 64.570 63.200 -0.154 0.000 1.008 443 S HN 0.556 nan 8.310 nan 0.000 0.478 444 P HA -0.250 nan 4.420 nan 0.000 0.233 444 P C 0.247 177.524 177.300 -0.037 0.000 1.146 444 P CA 1.886 64.955 63.100 -0.053 0.000 0.931 444 P CB 0.036 31.714 31.700 -0.036 0.000 0.777 445 E N 0.282 120.465 120.200 -0.028 0.000 2.155 445 E HA 0.439 4.596 4.350 -0.322 0.000 0.264 445 E C -0.371 176.225 176.600 -0.008 0.000 0.886 445 E CA -0.909 55.481 56.400 -0.016 0.000 0.752 445 E CB 0.096 29.791 29.700 -0.008 0.000 1.133 445 E HN 0.433 nan 8.360 nan 0.000 0.414 446 N N 1.643 120.339 118.700 -0.007 0.000 6.061 446 N HA -0.051 4.496 4.740 -0.322 0.000 0.355 446 N C -2.492 173.019 175.510 0.002 0.000 1.346 446 N CA -1.071 51.982 53.050 0.005 0.000 1.608 446 N CB -1.190 37.311 38.487 0.023 0.000 1.283 446 N HN 0.317 nan 8.380 nan 0.000 0.471 447 P HA 0.129 nan 4.420 nan 0.000 0.272 447 P C 0.182 177.488 177.300 0.011 0.000 1.194 447 P CA 2.173 65.284 63.100 0.018 0.000 0.777 447 P CB -0.039 31.681 31.700 0.034 0.000 0.814 448 A N -0.077 122.745 122.820 0.003 0.000 3.002 448 A HA -0.167 3.960 4.320 -0.322 0.000 0.272 448 A C -0.159 177.453 177.584 0.045 0.000 1.421 448 A CA 0.260 52.308 52.037 0.018 0.000 0.766 448 A CB -2.340 16.667 19.000 0.012 0.000 1.034 448 A HN 0.430 nan 8.150 nan 0.000 0.541 449 L N 0.656 121.928 121.223 0.080 0.000 2.264 449 L HA 0.721 4.868 4.340 -0.322 0.000 0.287 449 L C 0.686 177.617 176.870 0.102 0.000 1.039 449 L CA 0.481 55.388 54.840 0.111 0.000 0.829 449 L CB 0.817 42.997 42.059 0.202 0.000 1.211 449 L HN 1.146 nan 8.230 nan 0.000 0.427 450 A N 5.198 128.058 122.820 0.067 0.000 2.511 450 A HA 0.539 4.666 4.320 -0.322 0.000 0.242 450 A C -0.244 177.376 177.584 0.060 0.000 1.069 450 A CA 0.338 52.408 52.037 0.056 0.000 0.763 450 A CB -0.032 18.991 19.000 0.038 0.000 1.001 450 A HN 1.102 nan 8.150 nan 0.000 0.498 451 V N -0.982 118.968 119.914 0.060 0.000 3.114 451 V HA 0.911 4.838 4.120 -0.322 0.000 0.308 451 V C 0.036 176.150 176.094 0.033 0.000 1.168 451 V CA -0.543 61.788 62.300 0.052 0.000 1.015 451 V CB 1.260 33.129 31.823 0.078 0.000 1.050 451 V HN 1.688 nan 8.190 nan 0.000 0.433 452 A N 2.852 125.687 122.820 0.025 0.000 2.306 452 A HA 0.921 5.048 4.320 -0.322 0.000 0.314 452 A C -0.654 176.935 177.584 0.008 0.000 1.164 452 A CA -0.544 51.503 52.037 0.016 0.000 0.822 452 A CB 0.544 19.555 19.000 0.018 0.000 1.130 452 A HN 0.965 nan 8.150 nan 0.000 0.496 453 I N 2.057 122.614 120.570 -0.022 0.000 2.448 453 I HA 0.226 4.203 4.170 -0.322 0.000 0.281 453 I C -0.160 175.933 176.117 -0.040 0.000 1.027 453 I CA 0.002 61.250 61.300 -0.087 0.000 1.111 453 I CB 1.761 39.558 38.000 -0.339 0.000 1.236 453 I HN 0.541 nan 8.210 nan 0.000 0.452 454 K N 4.759 125.208 120.400 0.082 0.000 2.312 454 K HA 0.428 4.555 4.320 -0.322 0.000 0.287 454 K C 0.310 177.106 176.600 0.326 0.000 1.062 454 K CA -0.360 56.059 56.287 0.221 0.000 0.934 454 K CB 0.877 33.555 32.500 0.297 0.000 1.027 454 K HN 0.671 nan 8.250 nan 0.000 0.478 455 T N -1.393 113.269 114.554 0.181 0.000 2.944 455 T HA 0.376 4.533 4.350 -0.322 0.000 0.284 455 T C -0.380 174.254 174.700 -0.111 0.000 1.010 455 T CA -0.874 61.300 62.100 0.123 0.000 1.025 455 T CB 1.446 70.370 68.868 0.093 0.000 1.079 455 T HN 0.649 nan 8.240 nan 0.000 0.516 456 C N 3.724 122.845 119.300 -0.298 0.000 2.654 456 C HA 0.492 4.759 4.460 -0.322 0.000 0.315 456 C C 1.425 176.302 174.990 -0.189 0.000 1.054 456 C CA -0.802 57.892 59.018 -0.540 0.000 1.419 456 C CB -0.591 26.284 27.740 -1.442 0.000 1.889 456 C HN 1.179 nan 8.230 nan 0.000 0.447 457 K N 2.462 122.831 120.400 -0.053 0.000 2.147 457 K HA -0.079 4.048 4.320 -0.322 0.000 0.205 457 K C 0.764 177.361 176.600 -0.006 0.000 1.049 457 K CA 1.864 58.150 56.287 -0.001 0.000 0.936 457 K CB -0.138 32.376 32.500 0.024 0.000 0.722 457 K HN 0.764 nan 8.250 nan 0.000 0.446 458 N N 0.850 119.548 118.700 -0.002 0.000 2.279 458 N HA 0.066 4.613 4.740 -0.322 0.000 0.226 458 N C 1.234 176.738 175.510 -0.011 0.000 1.126 458 N CA 0.027 53.083 53.050 0.011 0.000 0.846 458 N CB 0.360 38.874 38.487 0.045 0.000 1.050 458 N HN 0.440 nan 8.380 nan 0.000 0.502 459 C N -0.834 118.428 119.300 -0.063 0.000 2.410 459 C HA -0.135 4.132 4.460 -0.322 0.000 0.281 459 C C 2.997 177.966 174.990 -0.035 0.000 1.318 459 C CA 1.036 60.005 59.018 -0.082 0.000 1.776 459 C CB -1.658 26.002 27.740 -0.132 0.000 1.942 459 C HN 0.473 nan 8.230 nan 0.000 0.508 460 T N -0.345 114.194 114.554 -0.024 0.000 2.833 460 T HA -0.130 4.027 4.350 -0.322 0.000 0.269 460 T C 1.042 175.739 174.700 -0.005 0.000 1.054 460 T CA 1.566 63.657 62.100 -0.015 0.000 1.135 460 T CB -0.870 67.991 68.868 -0.013 0.000 0.869 460 T HN 0.645 nan 8.240 nan 0.000 0.466 461 S N 1.520 117.222 115.700 0.003 0.000 2.481 461 S HA 0.090 4.367 4.470 -0.322 0.000 0.282 461 S C 0.863 175.472 174.600 0.015 0.000 1.243 461 S CA -0.194 58.014 58.200 0.013 0.000 1.078 461 S CB 0.312 63.527 63.200 0.026 0.000 0.916 461 S HN 0.506 nan 8.310 nan 0.000 0.495 462 D N 4.173 124.580 120.400 0.013 0.000 2.178 462 D HA -0.066 4.380 4.640 -0.322 0.000 0.202 462 D C 1.838 178.151 176.300 0.022 0.000 0.974 462 D CA 1.496 55.504 54.000 0.012 0.000 0.841 462 D CB -0.020 40.785 40.800 0.007 0.000 0.953 462 D HN 0.543 nan 8.370 nan 0.000 0.478 463 S N -0.692 115.026 115.700 0.030 0.000 2.365 463 S HA -0.189 4.088 4.470 -0.322 0.000 0.225 463 S C 2.134 176.776 174.600 0.069 0.000 1.039 463 S CA 1.470 59.697 58.200 0.045 0.000 1.033 463 S CB -0.463 62.765 63.200 0.047 0.000 0.887 463 S HN 0.433 nan 8.310 nan 0.000 0.447 464 V N 1.151 121.113 119.914 0.080 0.000 2.719 464 V HA 0.071 3.998 4.120 -0.322 0.000 0.252 464 V C 2.112 178.218 176.094 0.020 0.000 1.065 464 V CA 1.522 63.901 62.300 0.130 0.000 1.086 464 V CB -0.586 31.357 31.823 0.199 0.000 0.700 464 V HN 0.369 nan 8.190 nan 0.000 0.467 465 R N 0.472 120.978 120.500 0.008 0.000 2.075 465 R HA -0.204 3.943 4.340 -0.322 0.000 0.232 465 R C 2.438 178.750 176.300 0.019 0.000 1.126 465 R CA 2.088 58.197 56.100 0.015 0.000 0.963 465 R CB -0.431 29.879 30.300 0.016 0.000 0.858 465 R HN 0.799 nan 8.270 nan 0.000 0.435 466 E N 0.652 120.855 120.200 0.006 0.000 2.110 466 E HA -0.199 3.958 4.350 -0.322 0.000 0.193 466 E C 1.560 178.146 176.600 -0.023 0.000 0.988 466 E CA 1.353 57.749 56.400 -0.007 0.000 0.804 466 E CB 0.144 29.847 29.700 0.005 0.000 0.745 466 E HN 0.341 nan 8.360 nan 0.000 0.458 467 K N -0.407 119.990 120.400 -0.005 0.000 2.217 467 K HA -0.087 4.040 4.320 -0.322 0.000 0.202 467 K C 1.936 178.439 176.600 -0.162 0.000 1.051 467 K CA 0.916 57.216 56.287 0.023 0.000 0.952 467 K CB -0.175 32.443 32.500 0.198 0.000 0.736 467 K HN 0.135 nan 8.250 nan 0.000 0.453 468 F N 1.618 121.193 119.950 -0.625 0.000 2.098 468 F HA -0.040 4.296 4.527 -0.318 0.000 0.294 468 F C 1.603 177.178 175.800 -0.375 0.000 1.107 468 F CA 1.182 58.623 58.000 -0.932 0.000 1.234 468 F CB -0.153 38.295 39.000 -0.921 0.000 1.002 468 F HN -0.170 nan 8.300 nan 0.000 0.472 469 L N 0.287 121.319 121.223 -0.319 0.000 2.465 469 L HA -0.122 4.025 4.340 -0.322 0.000 0.224 469 L C 2.263 178.982 176.870 -0.251 0.000 1.145 469 L CA 0.642 55.288 54.840 -0.323 0.000 0.834 469 L CB -0.663 41.321 42.059 -0.125 0.000 0.944 469 L HN 0.249 nan 8.230 nan 0.000 0.451 470 Q N 1.042 120.731 119.800 -0.186 0.000 2.135 470 Q HA -0.279 3.868 4.340 -0.322 0.000 0.204 470 Q C 1.935 177.865 176.000 -0.117 0.000 0.981 470 Q CA 1.959 57.692 55.803 -0.116 0.000 0.856 470 Q CB -0.082 28.626 28.738 -0.049 0.000 0.902 470 Q HN 0.530 nan 8.270 nan 0.000 0.425 471 E N -0.979 119.135 120.200 -0.143 0.000 2.058 471 E HA -0.226 3.931 4.350 -0.322 0.000 0.194 471 E C 1.710 178.225 176.600 -0.141 0.000 0.997 471 E CA 1.310 57.664 56.400 -0.076 0.000 0.801 471 E CB -0.301 29.345 29.700 -0.089 0.000 0.746 471 E HN 0.453 nan 8.360 nan 0.000 0.450 472 A N 0.955 123.629 122.820 -0.243 0.000 1.898 472 A HA -0.116 4.011 4.320 -0.322 0.000 0.216 472 A C 2.229 179.624 177.584 -0.315 0.000 1.181 472 A CA 1.176 53.050 52.037 -0.272 0.000 0.620 472 A CB -0.672 18.159 19.000 -0.283 0.000 0.819 472 A HN 0.322 nan 8.150 nan 0.000 0.442 473 L N -0.605 120.458 121.223 -0.268 0.000 2.042 473 L HA -0.199 3.948 4.340 -0.322 0.000 0.210 473 L C 2.748 179.418 176.870 -0.332 0.000 1.076 473 L CA 1.855 56.535 54.840 -0.267 0.000 0.749 473 L CB -1.181 40.769 42.059 -0.182 0.000 0.893 473 L HN 0.345 nan 8.230 nan 0.000 0.432 474 T N -0.476 113.892 114.554 -0.310 0.000 2.732 474 T HA -0.127 4.030 4.350 -0.322 0.000 0.261 474 T C 1.971 176.202 174.700 -0.781 0.000 1.040 474 T CA 1.206 63.046 62.100 -0.432 0.000 1.145 474 T CB -0.190 68.577 68.868 -0.169 0.000 0.866 474 T HN 0.196 nan 8.240 nan 0.000 0.427 475 M N 0.686 119.910 119.600 -0.626 0.000 2.195 475 M HA -0.154 4.133 4.480 -0.322 0.000 0.260 475 M C 2.501 178.477 176.300 -0.540 0.000 1.066 475 M CA 1.444 56.387 55.300 -0.595 0.000 1.089 475 M CB -0.407 32.038 32.600 -0.259 0.000 1.377 475 M HN 0.107 nan 8.290 nan 0.000 0.411 476 R N 0.532 120.700 120.500 -0.554 0.000 2.127 476 R HA -0.189 3.958 4.340 -0.322 0.000 0.238 476 R C 1.932 177.952 176.300 -0.466 0.000 1.134 476 R CA 1.566 57.353 56.100 -0.521 0.000 0.975 476 R CB -0.075 29.893 30.300 -0.554 0.000 0.865 476 R HN 0.544 nan 8.270 nan 0.000 0.447 477 Q N -0.928 118.425 119.800 -0.746 0.000 2.369 477 Q HA -0.050 4.097 4.340 -0.322 0.000 0.206 477 Q C -0.190 175.438 176.000 -0.619 0.000 0.963 477 Q CA 0.561 55.892 55.803 -0.786 0.000 0.894 477 Q CB 0.165 28.191 28.738 -1.187 0.000 0.965 477 Q HN 0.249 nan 8.270 nan 0.000 0.475 478 F N 0.447 120.286 119.950 -0.186 0.000 2.450 478 F HA 0.360 4.705 4.527 -0.302 0.000 0.332 478 F C -0.028 175.770 175.800 -0.002 0.000 1.093 478 F CA -1.371 56.612 58.000 -0.027 0.000 1.003 478 F CB 1.430 40.361 39.000 -0.116 0.000 1.151 478 F HN -0.203 nan 8.300 nan 0.000 0.474 479 D N 2.049 122.599 120.400 0.250 0.000 2.336 479 D HA 0.175 4.622 4.640 -0.322 0.000 0.248 479 D C -1.554 174.611 176.300 -0.226 0.000 1.326 479 D CA -0.150 53.862 54.000 0.021 0.000 0.973 479 D CB 0.447 41.273 40.800 0.044 0.000 1.255 479 D HN 0.590 nan 8.370 nan 0.000 0.558 480 H N 3.067 121.925 119.070 -0.353 0.000 3.038 480 H HA 0.278 4.645 4.556 -0.316 0.000 0.362 480 H C -2.199 172.962 175.328 -0.278 0.000 1.167 480 H CA -1.389 54.368 56.048 -0.485 0.000 1.197 480 H CB 2.539 31.830 29.762 -0.786 0.000 1.840 480 H HN 0.073 nan 8.280 nan 0.000 0.540 481 P HA -0.068 nan 4.420 nan 0.000 0.221 481 P C 0.397 177.378 177.300 -0.532 0.000 1.145 481 P CA 1.258 64.034 63.100 -0.542 0.000 0.795 481 P CB 0.202 31.515 31.700 -0.645 0.000 0.775 482 H N -1.558 117.587 119.070 0.125 0.000 2.467 482 H HA 0.381 4.738 4.556 -0.332 0.000 0.275 482 H C 0.249 175.639 175.328 0.102 0.000 1.131 482 H CA -0.259 55.864 56.048 0.125 0.000 0.989 482 H CB 0.409 30.242 29.762 0.118 0.000 1.696 482 H HN 0.193 nan 8.280 nan 0.000 0.574 483 I N 1.096 121.760 120.570 0.156 0.000 2.499 483 I HA 0.114 4.091 4.170 -0.322 0.000 0.288 483 I C 0.242 176.432 176.117 0.123 0.000 1.048 483 I CA -0.976 60.415 61.300 0.152 0.000 1.062 483 I CB 3.111 41.215 38.000 0.174 0.000 1.238 483 I HN -0.216 nan 8.210 nan 0.000 0.426 484 V N 6.314 126.317 119.914 0.147 0.000 2.625 484 V HA -0.114 3.813 4.120 -0.322 0.000 0.305 484 V C 0.635 176.792 176.094 0.104 0.000 1.055 484 V CA 0.560 62.928 62.300 0.112 0.000 1.209 484 V CB 0.248 32.144 31.823 0.122 0.000 0.877 484 V HN 0.649 nan 8.190 nan 0.000 0.489 485 K N 5.229 125.657 120.400 0.047 0.000 2.201 485 K HA 0.366 4.493 4.320 -0.322 0.000 0.278 485 K C -0.582 176.026 176.600 0.013 0.000 1.027 485 K CA -0.843 55.459 56.287 0.026 0.000 0.909 485 K CB 1.146 33.652 32.500 0.010 0.000 1.062 485 K HN 0.515 nan 8.250 nan 0.000 0.465 486 L N 5.684 126.894 121.223 -0.022 0.000 2.367 486 L HA 0.159 4.306 4.340 -0.322 0.000 0.275 486 L C 0.582 177.491 176.870 0.065 0.000 1.129 486 L CA 0.577 55.381 54.840 -0.059 0.000 0.839 486 L CB 0.631 42.531 42.059 -0.265 0.000 1.133 486 L HN 0.824 nan 8.230 nan 0.000 0.453 487 I N 3.130 123.732 120.570 0.052 0.000 3.039 487 I HA 0.392 4.369 4.170 -0.322 0.000 0.270 487 I C 1.040 177.230 176.117 0.122 0.000 1.150 487 I CA 0.570 61.899 61.300 0.048 0.000 1.448 487 I CB 0.184 38.137 38.000 -0.079 0.000 1.197 487 I HN 0.770 nan 8.210 nan 0.000 0.450 488 G N 0.229 109.089 108.800 0.101 0.000 2.342 488 G HA2 0.477 4.244 3.960 -0.322 0.000 0.297 488 G HA3 0.477 4.244 3.960 -0.322 0.000 0.297 488 G C -1.721 173.222 174.900 0.072 0.000 1.313 488 G CA -0.092 45.098 45.100 0.149 0.000 0.830 488 G HN -0.017 nan 8.290 nan 0.000 0.506 489 V N -2.333 117.632 119.914 0.085 0.000 2.962 489 V HA 0.870 4.797 4.120 -0.322 0.000 0.313 489 V C -0.856 175.298 176.094 0.100 0.000 1.099 489 V CA -1.200 61.149 62.300 0.082 0.000 0.971 489 V CB 1.787 33.624 31.823 0.022 0.000 1.028 489 V HN 0.749 nan 8.190 nan 0.000 0.430 490 I N 2.990 123.635 120.570 0.125 0.000 2.355 490 I HA 0.484 4.461 4.170 -0.322 0.000 0.288 490 I C 1.184 177.308 176.117 0.011 0.000 0.999 490 I CA 0.077 61.398 61.300 0.036 0.000 1.163 490 I CB 2.177 40.146 38.000 -0.052 0.000 1.316 490 I HN 0.919 nan 8.210 nan 0.000 0.454 491 T N 0.184 114.734 114.554 -0.006 0.000 3.069 491 T HA 0.198 4.355 4.350 -0.322 0.000 0.252 491 T C 0.510 175.191 174.700 -0.031 0.000 1.053 491 T CA -0.243 61.857 62.100 0.000 0.000 0.964 491 T CB -0.133 68.737 68.868 0.004 0.000 1.005 491 T HN 0.511 nan 8.240 nan 0.000 0.532 492 E N 2.764 122.920 120.200 -0.072 0.000 2.283 492 E HA 0.335 4.492 4.350 -0.322 0.000 0.278 492 E C -0.220 176.297 176.600 -0.138 0.000 1.027 492 E CA -0.764 55.580 56.400 -0.094 0.000 0.843 492 E CB 0.574 30.211 29.700 -0.105 0.000 1.062 492 E HN 0.477 nan 8.360 nan 0.000 0.401 493 N N 4.620 123.255 118.700 -0.109 0.000 2.488 493 N HA 0.207 4.754 4.740 -0.322 0.000 0.274 493 N C -2.349 173.071 175.510 -0.149 0.000 1.111 493 N CA -1.326 51.653 53.050 -0.119 0.000 0.974 493 N CB 0.783 39.228 38.487 -0.069 0.000 1.089 493 N HN 0.206 nan 8.380 nan 0.000 0.465 494 P HA -0.007 nan 4.420 nan 0.000 0.259 494 P C -0.611 176.494 177.300 -0.324 0.000 1.211 494 P CA -0.171 62.815 63.100 -0.191 0.000 0.810 494 P CB 0.114 31.740 31.700 -0.123 0.000 0.815 495 V N 4.858 124.713 119.914 -0.099 0.000 2.529 495 V HA 0.058 3.985 4.120 -0.322 0.000 0.292 495 V C 0.240 176.545 176.094 0.352 0.000 1.028 495 V CA 0.192 62.517 62.300 0.043 0.000 1.074 495 V CB -0.375 31.516 31.823 0.114 0.000 0.958 495 V HN 0.519 nan 8.190 nan 0.000 0.481 496 W N 4.587 126.003 121.300 0.193 0.000 2.761 496 W HA 0.669 5.136 4.660 -0.321 0.000 0.340 496 W C -0.411 176.235 176.519 0.212 0.000 1.072 496 W CA -1.666 55.824 57.345 0.242 0.000 1.215 496 W CB 1.346 30.888 29.460 0.136 0.000 1.420 496 W HN 0.309 nan 8.180 nan 0.000 0.519 497 I N 4.893 125.708 120.570 0.410 0.000 2.354 497 I HA 0.276 4.253 4.170 -0.322 0.000 0.292 497 I C -0.342 175.852 176.117 0.127 0.000 0.989 497 I CA -0.900 60.475 61.300 0.125 0.000 1.188 497 I CB 1.069 38.993 38.000 -0.127 0.000 1.342 497 I HN -0.027 nan 8.210 nan 0.000 0.457 498 I N 7.566 128.193 120.570 0.096 0.000 2.354 498 I HA 0.491 4.468 4.170 -0.322 0.000 0.292 498 I C 0.021 176.152 176.117 0.023 0.000 0.989 498 I CA -0.465 60.879 61.300 0.072 0.000 1.188 498 I CB 1.122 39.173 38.000 0.085 0.000 1.342 498 I HN 0.652 nan 8.210 nan 0.000 0.457 499 M N 2.568 122.180 119.600 0.020 0.000 2.716 499 M HA 0.582 4.869 4.480 -0.322 0.000 0.278 499 M C -0.280 176.029 176.300 0.015 0.000 1.281 499 M CA -0.954 54.353 55.300 0.011 0.000 0.814 499 M CB 2.228 34.837 32.600 0.014 0.000 1.719 499 M HN 0.427 nan 8.290 nan 0.000 0.457 500 E N 1.462 121.670 120.200 0.013 0.000 2.529 500 E HA 0.054 4.211 4.350 -0.322 0.000 0.259 500 E C -1.457 175.150 176.600 0.013 0.000 0.966 500 E CA -0.092 56.315 56.400 0.011 0.000 0.937 500 E CB 0.649 30.353 29.700 0.007 0.000 0.923 500 E HN 0.633 nan 8.360 nan 0.000 0.468 501 L N 5.784 127.014 121.223 0.013 0.000 2.290 501 L HA 0.190 4.337 4.340 -0.322 0.000 0.284 501 L C -0.866 176.003 176.870 -0.002 0.000 1.078 501 L CA -0.639 54.207 54.840 0.010 0.000 0.815 501 L CB 0.645 42.715 42.059 0.018 0.000 1.162 501 L HN 0.711 nan 8.230 nan 0.000 0.435 502 C N 3.268 122.562 119.300 -0.010 0.000 2.146 502 C HA 0.148 4.415 4.460 -0.322 0.000 0.338 502 C C 1.845 176.819 174.990 -0.027 0.000 1.074 502 C CA -0.444 58.556 59.018 -0.031 0.000 1.527 502 C CB -0.205 27.506 27.740 -0.049 0.000 1.915 502 C HN 0.936 nan 8.230 nan 0.000 0.453 503 T N -0.198 114.348 114.554 -0.014 0.000 2.778 503 T HA -0.168 3.989 4.350 -0.322 0.000 0.269 503 T C 1.291 175.999 174.700 0.013 0.000 1.050 503 T CA 1.408 63.511 62.100 0.005 0.000 1.137 503 T CB -0.232 68.646 68.868 0.017 0.000 0.860 503 T HN 0.662 nan 8.240 nan 0.000 0.468 504 L N 0.820 122.039 121.223 -0.006 0.000 2.554 504 L HA 0.335 4.482 4.340 -0.322 0.000 0.226 504 L C 1.796 178.679 176.870 0.021 0.000 1.137 504 L CA 0.203 55.060 54.840 0.028 0.000 0.863 504 L CB -1.365 40.695 42.059 0.001 0.000 0.985 504 L HN 0.740 nan 8.230 nan 0.000 0.451 505 G N 0.961 109.747 108.800 -0.022 0.000 2.642 505 G HA2 -0.309 3.458 3.960 -0.322 0.000 0.231 505 G HA3 -0.309 3.458 3.960 -0.322 0.000 0.231 505 G C -0.179 174.706 174.900 -0.024 0.000 1.338 505 G CA -0.240 44.856 45.100 -0.006 0.000 0.883 505 G HN 0.321 nan 8.290 nan 0.000 0.570 506 E N -0.189 120.016 120.200 0.009 0.000 2.529 506 E HA 0.150 4.307 4.350 -0.322 0.000 0.259 506 E C 1.766 178.387 176.600 0.035 0.000 0.966 506 E CA 0.102 56.509 56.400 0.013 0.000 0.937 506 E CB 0.486 30.205 29.700 0.032 0.000 0.923 506 E HN 0.803 nan 8.360 nan 0.000 0.468 507 L N 6.480 127.702 121.223 -0.002 0.000 2.012 507 L HA -0.227 3.920 4.340 -0.322 0.000 0.210 507 L C 2.248 179.207 176.870 0.149 0.000 1.073 507 L CA 1.768 56.617 54.840 0.015 0.000 0.748 507 L CB -0.320 41.721 42.059 -0.029 0.000 0.891 507 L HN 0.620 nan 8.230 nan 0.000 0.431 508 R N -0.516 120.059 120.500 0.126 0.000 2.097 508 R HA -0.169 3.978 4.340 -0.322 0.000 0.236 508 R C 2.234 178.620 176.300 0.143 0.000 1.135 508 R CA 1.980 58.165 56.100 0.142 0.000 0.934 508 R CB -1.009 29.369 30.300 0.131 0.000 0.846 508 R HN 0.490 nan 8.270 nan 0.000 0.431 509 S N 0.882 116.661 115.700 0.131 0.000 2.356 509 S HA -0.165 4.112 4.470 -0.322 0.000 0.223 509 S C 1.646 176.327 174.600 0.136 0.000 1.032 509 S CA 1.319 59.587 58.200 0.113 0.000 1.005 509 S CB -0.524 62.733 63.200 0.095 0.000 0.867 509 S HN 0.361 nan 8.310 nan 0.000 0.449 510 F N 2.139 122.103 119.950 0.023 0.000 2.192 510 F HA -0.136 4.204 4.527 -0.313 0.000 0.301 510 F C 1.728 177.557 175.800 0.048 0.000 1.079 510 F CA 1.253 59.267 58.000 0.025 0.000 1.303 510 F CB -0.221 38.778 39.000 -0.002 0.000 1.024 510 F HN 0.106 nan 8.300 nan 0.000 0.494 511 L N -0.563 120.774 121.223 0.190 0.000 2.162 511 L HA -0.127 4.020 4.340 -0.322 0.000 0.205 511 L C 2.450 179.331 176.870 0.019 0.000 1.086 511 L CA 0.939 55.852 54.840 0.122 0.000 0.778 511 L CB -0.668 41.513 42.059 0.203 0.000 0.928 511 L HN 0.132 nan 8.230 nan 0.000 0.446 512 Q N -0.587 119.229 119.800 0.026 0.000 2.079 512 Q HA -0.166 3.981 4.340 -0.322 0.000 0.200 512 Q C 2.315 178.280 176.000 -0.059 0.000 0.974 512 Q CA 1.425 57.223 55.803 -0.009 0.000 0.840 512 Q CB -0.091 28.663 28.738 0.027 0.000 0.898 512 Q HN 0.306 nan 8.270 nan 0.000 0.430 513 V N 0.703 120.578 119.914 -0.064 0.000 2.358 513 V HA -0.194 3.733 4.120 -0.322 0.000 0.246 513 V C 1.480 177.498 176.094 -0.126 0.000 1.047 513 V CA 1.628 63.882 62.300 -0.076 0.000 1.035 513 V CB -0.261 31.521 31.823 -0.069 0.000 0.658 513 V HN 0.247 nan 8.190 nan 0.000 0.452 514 R N -0.165 120.198 120.500 -0.229 0.000 2.568 514 R HA 0.118 4.265 4.340 -0.322 0.000 0.288 514 R C 1.802 177.976 176.300 -0.209 0.000 1.077 514 R CA -0.161 55.794 56.100 -0.241 0.000 1.102 514 R CB -0.140 29.900 30.300 -0.433 0.000 1.278 514 R HN 0.430 nan 8.270 nan 0.000 0.560 515 K N 0.546 120.778 120.400 -0.281 0.000 2.107 515 K HA -0.222 3.904 4.320 -0.322 0.000 0.211 515 K C 0.399 176.529 176.600 -0.784 0.000 1.049 515 K CA 1.844 57.755 56.287 -0.627 0.000 0.927 515 K CB 0.032 32.017 32.500 -0.860 0.000 0.714 515 K HN 0.308 nan 8.250 nan 0.000 0.452 516 Y N -0.951 119.234 120.300 -0.192 0.000 2.531 516 Y HA 0.196 4.555 4.550 -0.318 0.000 0.249 516 Y C 1.447 177.289 175.900 -0.097 0.000 1.168 516 Y CA -0.086 57.923 58.100 -0.152 0.000 1.226 516 Y CB 0.832 39.217 38.460 -0.126 0.000 1.177 516 Y HN 0.106 nan 8.280 nan 0.000 0.527 517 S N -1.139 114.564 115.700 0.006 0.000 2.526 517 S HA 0.290 4.567 4.470 -0.322 0.000 0.220 517 S C 0.093 174.688 174.600 -0.009 0.000 1.017 517 S CA -0.242 57.958 58.200 0.001 0.000 0.930 517 S CB 0.208 63.400 63.200 -0.013 0.000 0.856 517 S HN 0.189 nan 8.310 nan 0.000 0.497 518 L N 4.351 125.562 121.223 -0.019 0.000 2.265 518 L HA 0.374 4.520 4.340 -0.322 0.000 0.289 518 L C -0.479 176.402 176.870 0.017 0.000 1.033 518 L CA -0.848 54.002 54.840 0.017 0.000 0.814 518 L CB 0.902 42.995 42.059 0.057 0.000 1.203 518 L HN 0.287 nan 8.230 nan 0.000 0.423 519 D N 2.799 123.200 120.400 0.002 0.000 2.378 519 D HA -0.093 4.353 4.640 -0.322 0.000 0.238 519 D C 1.014 177.291 176.300 -0.037 0.000 1.180 519 D CA -0.478 53.514 54.000 -0.013 0.000 0.895 519 D CB 1.299 42.087 40.800 -0.021 0.000 1.192 519 D HN 0.263 nan 8.370 nan 0.000 0.438 520 L N 1.807 123.009 121.223 -0.035 0.000 2.079 520 L HA -0.130 4.017 4.340 -0.322 0.000 0.210 520 L C 2.352 179.164 176.870 -0.096 0.000 1.081 520 L CA 2.324 57.127 54.840 -0.060 0.000 0.752 520 L CB -1.144 40.887 42.059 -0.046 0.000 0.896 520 L HN 0.612 nan 8.230 nan 0.000 0.433 521 A N -1.499 121.269 122.820 -0.085 0.000 1.948 521 A HA -0.241 3.886 4.320 -0.322 0.000 0.220 521 A C 2.402 179.886 177.584 -0.166 0.000 1.177 521 A CA 2.230 54.208 52.037 -0.099 0.000 0.636 521 A CB -0.946 18.012 19.000 -0.071 0.000 0.815 521 A HN 0.555 nan 8.150 nan 0.000 0.449 522 S N -0.295 115.272 115.700 -0.221 0.000 2.387 522 S HA -0.009 4.268 4.470 -0.322 0.000 0.226 522 S C 1.792 175.891 174.600 -0.835 0.000 1.026 522 S CA 1.194 59.115 58.200 -0.465 0.000 0.972 522 S CB -0.400 62.594 63.200 -0.344 0.000 0.814 522 S HN 0.524 nan 8.310 nan 0.000 0.477 523 L N 0.996 121.947 121.223 -0.453 0.000 2.017 523 L HA -0.096 4.051 4.340 -0.322 0.000 0.208 523 L C 2.165 178.928 176.870 -0.178 0.000 1.073 523 L CA 1.307 55.972 54.840 -0.292 0.000 0.745 523 L CB -0.657 41.310 42.059 -0.152 0.000 0.894 523 L HN 0.298 nan 8.230 nan 0.000 0.432 524 I N -0.474 120.011 120.570 -0.141 0.000 2.394 524 I HA -0.265 3.712 4.170 -0.322 0.000 0.251 524 I C 2.473 178.599 176.117 0.015 0.000 1.136 524 I CA 0.737 62.010 61.300 -0.045 0.000 1.425 524 I CB -0.169 37.802 38.000 -0.048 0.000 1.079 524 I HN 0.215 nan 8.210 nan 0.000 0.425 525 L N 0.378 121.558 121.223 -0.072 0.000 2.083 525 L HA -0.224 3.923 4.340 -0.322 0.000 0.209 525 L C 2.387 179.366 176.870 0.182 0.000 1.083 525 L CA 1.917 56.775 54.840 0.031 0.000 0.752 525 L CB -0.734 41.288 42.059 -0.061 0.000 0.899 525 L HN 0.206 nan 8.230 nan 0.000 0.433 526 Y N -0.700 119.650 120.300 0.082 0.000 2.163 526 Y HA -0.213 4.148 4.550 -0.315 0.000 0.288 526 Y C 2.592 178.540 175.900 0.079 0.000 1.136 526 Y CA 0.368 58.501 58.100 0.055 0.000 1.147 526 Y CB -0.626 37.865 38.460 0.052 0.000 0.987 526 Y HN 0.353 nan 8.280 nan 0.000 0.509 527 A N 0.311 123.278 122.820 0.245 0.000 1.873 527 A HA -0.311 3.816 4.320 -0.322 0.000 0.218 527 A C 2.021 179.811 177.584 0.343 0.000 1.193 527 A CA 1.991 54.173 52.037 0.242 0.000 0.629 527 A CB -1.504 17.564 19.000 0.113 0.000 0.826 527 A HN 0.650 nan 8.150 nan 0.000 0.447 528 Y N 0.499 120.887 120.300 0.146 0.000 2.128 528 Y HA -0.283 4.081 4.550 -0.311 0.000 0.284 528 Y C 2.596 178.507 175.900 0.019 0.000 1.154 528 Y CA 2.416 60.574 58.100 0.097 0.000 1.149 528 Y CB -0.400 38.085 38.460 0.042 0.000 0.976 528 Y HN 0.444 nan 8.280 nan 0.000 0.505 529 Q N 0.061 119.784 119.800 -0.129 0.000 2.135 529 Q HA -0.207 3.940 4.340 -0.322 0.000 0.204 529 Q C 2.252 178.023 176.000 -0.381 0.000 0.981 529 Q CA 2.065 57.573 55.803 -0.492 0.000 0.856 529 Q CB -0.270 28.122 28.738 -0.575 0.000 0.902 529 Q HN 0.550 nan 8.270 nan 0.000 0.425 530 L N 0.476 121.624 121.223 -0.125 0.000 2.156 530 L HA -0.128 4.019 4.340 -0.322 0.000 0.208 530 L C 2.644 179.325 176.870 -0.315 0.000 1.095 530 L CA 1.096 55.885 54.840 -0.085 0.000 0.770 530 L CB -0.537 41.619 42.059 0.162 0.000 0.914 530 L HN 0.255 nan 8.230 nan 0.000 0.439 531 S N -0.814 114.694 115.700 -0.320 0.000 2.423 531 S HA -0.184 4.093 4.470 -0.322 0.000 0.231 531 S C 2.087 176.422 174.600 -0.440 0.000 1.014 531 S CA 1.422 59.316 58.200 -0.510 0.000 0.965 531 S CB -0.784 62.307 63.200 -0.182 0.000 0.785 531 S HN 0.585 nan 8.310 nan 0.000 0.495 532 T N -0.148 114.146 114.554 -0.433 0.000 2.812 532 T HA 0.225 4.382 4.350 -0.322 0.000 0.264 532 T C 2.053 176.529 174.700 -0.374 0.000 1.042 532 T CA 1.006 62.933 62.100 -0.288 0.000 1.140 532 T CB -0.953 67.817 68.868 -0.163 0.000 0.870 532 T HN 0.537 nan 8.240 nan 0.000 0.445 533 A N 1.589 124.148 122.820 -0.434 0.000 1.902 533 A HA 0.167 4.293 4.320 -0.322 0.000 0.217 533 A C 2.446 179.723 177.584 -0.513 0.000 1.181 533 A CA 1.417 53.080 52.037 -0.624 0.000 0.623 533 A CB -0.888 17.946 19.000 -0.277 0.000 0.818 533 A HN 0.555 nan 8.150 nan 0.000 0.443 534 L N -1.130 119.703 121.223 -0.650 0.000 2.179 534 L HA -0.063 4.084 4.340 -0.322 0.000 0.208 534 L C 3.053 179.447 176.870 -0.793 0.000 1.096 534 L CA 0.713 54.979 54.840 -0.956 0.000 0.779 534 L CB -0.488 40.458 42.059 -1.855 0.000 0.922 534 L HN 0.417 nan 8.230 nan 0.000 0.443 535 A N -0.141 122.373 122.820 -0.509 0.000 1.908 535 A HA -0.313 3.814 4.320 -0.322 0.000 0.218 535 A C 2.208 179.734 177.584 -0.097 0.000 1.181 535 A CA 1.906 53.864 52.037 -0.132 0.000 0.627 535 A CB -0.928 18.048 19.000 -0.040 0.000 0.818 535 A HN 0.508 nan 8.150 nan 0.000 0.445 536 Y N 0.474 120.602 120.300 -0.287 0.000 2.145 536 Y HA -0.150 4.198 4.550 -0.337 0.000 0.286 536 Y C 1.920 177.703 175.900 -0.196 0.000 1.145 536 Y CA 1.895 59.859 58.100 -0.226 0.000 1.148 536 Y CB -0.353 37.873 38.460 -0.390 0.000 0.981 536 Y HN 0.205 nan 8.280 nan 0.000 0.507 537 L N 0.332 121.337 121.223 -0.363 0.000 2.046 537 L HA -0.207 3.940 4.340 -0.322 0.000 0.208 537 L C 2.595 179.364 176.870 -0.168 0.000 1.077 537 L CA 1.915 56.534 54.840 -0.369 0.000 0.747 537 L CB -0.701 41.239 42.059 -0.198 0.000 0.896 537 L HN 0.325 nan 8.230 nan 0.000 0.432 538 E N 0.362 120.492 120.200 -0.117 0.000 2.085 538 E HA -0.279 3.878 4.350 -0.322 0.000 0.194 538 E C 2.259 178.846 176.600 -0.023 0.000 0.994 538 E CA 1.681 58.082 56.400 0.002 0.000 0.801 538 E CB 0.017 29.780 29.700 0.106 0.000 0.743 538 E HN 0.495 nan 8.360 nan 0.000 0.453 539 S N 0.056 115.706 115.700 -0.084 0.000 2.419 539 S HA -0.098 4.179 4.470 -0.322 0.000 0.233 539 S C 1.554 176.098 174.600 -0.094 0.000 1.016 539 S CA 0.809 58.964 58.200 -0.076 0.000 0.974 539 S CB -0.065 63.089 63.200 -0.077 0.000 0.786 539 S HN 0.141 nan 8.310 nan 0.000 0.492 540 K N 0.853 121.159 120.400 -0.156 0.000 2.417 540 K HA 0.240 4.367 4.320 -0.322 0.000 0.196 540 K C 0.112 176.742 176.600 0.050 0.000 1.023 540 K CA -0.070 56.175 56.287 -0.071 0.000 1.122 540 K CB -0.072 32.361 32.500 -0.111 0.000 0.850 540 K HN 0.441 nan 8.250 nan 0.000 0.521 541 R N 0.309 120.837 120.500 0.046 0.000 3.525 541 R HA -0.191 3.956 4.340 -0.322 0.000 0.276 541 R C -0.510 175.873 176.300 0.139 0.000 1.116 541 R CA 0.369 56.515 56.100 0.076 0.000 0.745 541 R CB -2.401 27.934 30.300 0.058 0.000 1.185 541 R HN 0.141 nan 8.270 nan 0.000 0.454 542 F N 0.442 120.397 119.950 0.009 0.000 2.415 542 F HA 0.408 4.721 4.527 -0.357 0.000 0.348 542 F C 0.232 176.069 175.800 0.062 0.000 1.119 542 F CA -0.835 57.200 58.000 0.058 0.000 1.069 542 F CB 1.150 40.195 39.000 0.075 0.000 1.124 542 F HN -0.199 nan 8.300 nan 0.000 0.472 543 V N 7.240 126.815 119.914 -0.564 0.000 2.350 543 V HA 0.091 4.018 4.120 -0.322 0.000 0.276 543 V C 0.985 176.750 176.094 -0.549 0.000 1.028 543 V CA -0.366 61.739 62.300 -0.326 0.000 0.860 543 V CB 0.939 32.682 31.823 -0.132 0.000 0.990 543 V HN 0.880 nan 8.190 nan 0.000 0.453 544 H N 5.107 124.045 119.070 -0.221 0.000 2.343 544 H HA 0.045 4.549 4.556 -0.086 0.000 0.303 544 H C 1.655 176.959 175.328 -0.039 0.000 1.068 544 H CA 1.923 57.951 56.048 -0.034 0.000 1.359 544 H CB 0.434 30.266 29.762 0.116 0.000 1.402 544 H HN 0.743 nan 8.280 nan 0.000 0.515 545 R N -1.018 119.610 120.500 0.213 0.000 3.205 545 R HA -0.156 3.991 4.340 -0.322 0.000 0.425 545 R C -0.656 175.786 176.300 0.237 0.000 0.465 545 R CA 1.283 57.478 56.100 0.158 0.000 1.455 545 R CB -1.314 28.854 30.300 -0.219 0.000 1.999 545 R HN 0.326 nan 8.270 nan 0.000 0.317 546 D N 0.488 121.120 120.400 0.387 0.000 2.621 546 D HA 0.318 4.765 4.640 -0.322 0.000 0.274 546 D C -0.949 175.490 176.300 0.232 0.000 1.215 546 D CA -0.251 53.905 54.000 0.260 0.000 0.810 546 D CB 0.352 41.205 40.800 0.089 0.000 1.248 546 D HN 0.146 nan 8.370 nan 0.000 0.517 547 I N 1.801 122.478 120.570 0.178 0.000 2.337 547 I HA 0.612 4.589 4.170 -0.322 0.000 0.291 547 I C 0.223 176.465 176.117 0.209 0.000 1.046 547 I CA -0.142 61.195 61.300 0.062 0.000 1.324 547 I CB 1.136 39.212 38.000 0.126 0.000 1.409 547 I HN 0.306 nan 8.210 nan 0.000 0.494 548 A N 4.533 127.433 122.820 0.133 0.000 2.594 548 A HA 0.704 4.831 4.320 -0.322 0.000 0.296 548 A C 0.428 178.107 177.584 0.159 0.000 1.061 548 A CA -0.091 52.069 52.037 0.205 0.000 0.689 548 A CB 1.049 19.940 19.000 -0.180 0.000 1.280 548 A HN 0.731 nan 8.150 nan 0.000 0.406 549 A N 1.449 124.423 122.820 0.256 0.000 1.948 549 A HA -0.195 3.932 4.320 -0.322 0.000 0.220 549 A C 1.970 179.614 177.584 0.100 0.000 1.177 549 A CA 2.189 54.330 52.037 0.173 0.000 0.636 549 A CB -0.654 18.475 19.000 0.214 0.000 0.815 549 A HN 1.270 nan 8.150 nan 0.000 0.449 550 R N -0.681 119.870 120.500 0.085 0.000 2.200 550 R HA -0.088 4.059 4.340 -0.322 0.000 0.234 550 R C 0.618 176.911 176.300 -0.013 0.000 1.127 550 R CA 1.736 57.848 56.100 0.019 0.000 0.989 550 R CB -0.484 29.792 30.300 -0.039 0.000 0.869 550 R HN 0.377 nan 8.270 nan 0.000 0.459 551 N N 0.396 119.085 118.700 -0.019 0.000 2.230 551 N HA 0.120 4.667 4.740 -0.322 0.000 0.202 551 N C -0.932 174.553 175.510 -0.042 0.000 1.119 551 N CA 0.091 53.120 53.050 -0.035 0.000 0.851 551 N CB 1.134 39.602 38.487 -0.032 0.000 0.990 551 N HN -0.013 nan 8.380 nan 0.000 0.497 552 V N 1.688 121.587 119.914 -0.026 0.000 2.483 552 V HA 0.443 4.369 4.120 -0.322 0.000 0.295 552 V C 0.229 176.287 176.094 -0.061 0.000 1.035 552 V CA -0.718 61.556 62.300 -0.042 0.000 0.896 552 V CB 2.223 34.029 31.823 -0.028 0.000 0.986 552 V HN -0.037 nan 8.190 nan 0.000 0.447 553 L N 3.987 125.164 121.223 -0.078 0.000 2.334 553 L HA 0.691 4.838 4.340 -0.322 0.000 0.270 553 L C -0.694 176.064 176.870 -0.187 0.000 1.018 553 L CA -0.940 53.839 54.840 -0.102 0.000 0.811 553 L CB 2.172 44.196 42.059 -0.059 0.000 1.271 553 L HN 0.335 nan 8.230 nan 0.000 0.443 554 V N 0.775 120.535 119.914 -0.255 0.000 2.384 554 V HA 0.229 4.156 4.120 -0.322 0.000 0.287 554 V C 0.447 176.381 176.094 -0.267 0.000 1.020 554 V CA -0.068 61.975 62.300 -0.428 0.000 0.850 554 V CB 1.415 32.730 31.823 -0.847 0.000 0.987 554 V HN 0.893 nan 8.190 nan 0.000 0.436 555 S N 2.660 118.236 115.700 -0.206 0.000 2.412 555 S HA 0.142 4.419 4.470 -0.322 0.000 0.223 555 S C 0.829 175.382 174.600 -0.078 0.000 1.048 555 S CA 0.826 58.964 58.200 -0.105 0.000 0.954 555 S CB 0.290 63.451 63.200 -0.064 0.000 0.840 555 S HN 0.975 nan 8.310 nan 0.000 0.503 556 S N -0.144 115.506 115.700 -0.083 0.000 2.705 556 S HA 0.472 4.749 4.470 -0.322 0.000 0.280 556 S C -0.167 174.440 174.600 0.012 0.000 1.174 556 S CA -0.732 57.465 58.200 -0.006 0.000 0.823 556 S CB 0.627 63.851 63.200 0.040 0.000 1.162 556 S HN 0.110 nan 8.310 nan 0.000 0.487 557 N N 1.470 120.263 118.700 0.155 0.000 2.453 557 N HA 0.006 4.553 4.740 -0.322 0.000 0.183 557 N C 0.327 176.059 175.510 0.370 0.000 1.041 557 N CA 1.461 54.707 53.050 0.327 0.000 0.900 557 N CB -0.202 38.477 38.487 0.320 0.000 0.961 557 N HN 0.761 nan 8.380 nan 0.000 0.443 558 D N -1.875 118.675 120.400 0.250 0.000 2.538 558 D HA 0.156 4.603 4.640 -0.322 0.000 0.231 558 D C -0.767 175.688 176.300 0.258 0.000 1.229 558 D CA -0.539 53.626 54.000 0.276 0.000 0.828 558 D CB -0.728 40.175 40.800 0.171 0.000 1.035 558 D HN -0.048 nan 8.370 nan 0.000 0.495 559 C N 0.733 120.137 119.300 0.173 0.000 2.705 559 C HA 0.670 4.937 4.460 -0.322 0.000 0.369 559 C C -1.182 173.785 174.990 -0.039 0.000 1.069 559 C CA -0.533 58.568 59.018 0.138 0.000 1.260 559 C CB 0.529 28.333 27.740 0.108 0.000 1.764 559 C HN 0.160 nan 8.230 nan 0.000 0.469 560 V N 6.005 125.928 119.914 0.015 0.000 2.715 560 V HA 0.733 4.660 4.120 -0.322 0.000 0.310 560 V C -0.685 175.462 176.094 0.087 0.000 1.054 560 V CA -0.373 61.853 62.300 -0.124 0.000 0.928 560 V CB 2.201 33.858 31.823 -0.275 0.000 1.007 560 V HN 0.884 nan 8.190 nan 0.000 0.437 561 K N 4.653 125.058 120.400 0.007 0.000 2.513 561 K HA 0.491 4.618 4.320 -0.322 0.000 0.251 561 K C -1.263 175.345 176.600 0.012 0.000 0.939 561 K CA -0.660 55.661 56.287 0.057 0.000 0.793 561 K CB 2.405 34.924 32.500 0.031 0.000 1.241 561 K HN 0.542 nan 8.250 nan 0.000 0.431 562 L N 1.529 122.765 121.223 0.022 0.000 2.453 562 L HA 0.148 4.295 4.340 -0.322 0.000 0.272 562 L C 0.882 177.747 176.870 -0.009 0.000 1.182 562 L CA 0.710 55.528 54.840 -0.037 0.000 0.858 562 L CB 0.686 42.704 42.059 -0.069 0.000 1.120 562 L HN 1.047 nan 8.230 nan 0.000 0.474 563 G N 1.860 110.613 108.800 -0.079 0.000 2.989 563 G HA2 -0.042 3.724 3.960 -0.322 0.000 0.221 563 G HA3 -0.042 3.724 3.960 -0.322 0.000 0.221 563 G C -0.085 174.714 174.900 -0.169 0.000 1.050 563 G CA -0.172 44.902 45.100 -0.043 0.000 0.913 563 G HN 0.617 nan 8.290 nan 0.000 0.587 564 D N 0.909 121.106 120.400 -0.338 0.000 2.479 564 D HA 0.475 4.922 4.640 -0.322 0.000 0.218 564 D C -0.652 175.269 176.300 -0.632 0.000 1.131 564 D CA -0.448 53.381 54.000 -0.286 0.000 0.916 564 D CB -0.063 40.695 40.800 -0.070 0.000 1.022 564 D HN 0.028 nan 8.370 nan 0.000 0.515 565 F N 0.956 120.930 119.950 0.039 0.000 2.538 565 F HA 0.556 4.981 4.527 -0.170 0.000 0.325 565 F C 1.723 177.524 175.800 0.001 0.000 1.066 565 F CA -0.587 57.416 58.000 0.004 0.000 0.946 565 F CB 2.237 41.271 39.000 0.056 0.000 1.199 565 F HN 0.372 nan 8.300 nan 0.000 0.473 566 G N 0.853 109.755 108.800 0.169 0.000 2.205 566 G HA2 -0.238 3.528 3.960 -0.322 0.000 0.261 566 G HA3 -0.238 3.528 3.960 -0.322 0.000 0.261 566 G C 0.187 175.140 174.900 0.088 0.000 0.980 566 G CA -0.171 44.999 45.100 0.117 0.000 0.632 566 G HN 0.675 nan 8.290 nan 0.000 0.533 567 L N -1.185 120.048 121.223 0.016 0.000 7.734 567 L HA -0.212 3.935 4.340 -0.322 0.000 0.095 567 L C 1.979 178.826 176.870 -0.038 0.000 1.227 567 L CA 2.084 56.897 54.840 -0.045 0.000 1.430 567 L CB -2.242 39.763 42.059 -0.091 0.000 2.866 567 L HN 2.075 nan 8.230 nan 0.000 1.178 585 P HA 0.108 nan 4.420 nan 0.000 0.238 585 P C 1.196 178.680 177.300 0.307 0.000 1.714 585 P CA 0.102 63.281 63.100 0.132 0.000 0.908 585 P CB -0.196 31.481 31.700 -0.038 0.000 1.893 586 I N 0.653 121.350 120.570 0.213 0.000 2.185 586 I HA -0.255 3.722 4.170 -0.322 0.000 0.246 586 I C 1.866 178.073 176.117 0.150 0.000 1.088 586 I CA 1.675 63.047 61.300 0.120 0.000 1.347 586 I CB -0.990 37.027 38.000 0.029 0.000 1.041 586 I HN 0.222 nan 8.210 nan 0.000 0.415 587 K N -0.811 119.745 120.400 0.260 0.000 2.439 587 K HA -0.127 4.000 4.320 -0.322 0.000 0.197 587 K C 1.898 178.542 176.600 0.074 0.000 1.041 587 K CA 0.833 57.178 56.287 0.096 0.000 0.970 587 K CB -0.007 32.470 32.500 -0.038 0.000 0.773 587 K HN 0.460 nan 8.250 nan 0.000 0.479 588 W N 0.340 121.731 121.300 0.152 0.000 2.996 588 W HA 0.223 4.691 4.660 -0.320 0.000 0.270 588 W C 0.451 177.141 176.519 0.285 0.000 1.280 588 W CA -0.424 57.054 57.345 0.221 0.000 1.549 588 W CB 0.223 29.797 29.460 0.189 0.000 1.079 588 W HN 0.009 nan 8.180 nan 0.000 0.629 589 M N 0.531 120.333 119.600 0.338 0.000 2.274 589 M HA 0.369 4.656 4.480 -0.322 0.000 0.344 589 M C 0.554 176.587 176.300 -0.445 0.000 1.161 589 M CA -0.239 55.096 55.300 0.059 0.000 1.126 589 M CB 1.107 33.702 32.600 -0.008 0.000 1.522 589 M HN -0.276 nan 8.290 nan 0.000 0.461 590 A N 3.631 126.015 122.820 -0.727 0.000 2.445 590 A HA 0.314 4.441 4.320 -0.322 0.000 0.242 590 A C -1.844 175.097 177.584 -1.072 0.000 1.075 590 A CA -1.302 49.873 52.037 -1.436 0.000 0.777 590 A CB -0.413 18.138 19.000 -0.748 0.000 1.013 590 A HN 0.620 nan 8.150 nan 0.000 0.493 591 P HA -0.275 nan 4.420 nan 0.000 0.217 591 P C 1.430 178.255 177.300 -0.792 0.000 1.162 591 P CA 1.930 64.507 63.100 -0.871 0.000 0.901 591 P CB -0.003 31.064 31.700 -1.054 0.000 0.793 592 E N -0.208 119.546 120.200 -0.743 0.000 2.209 592 E HA -0.149 4.008 4.350 -0.322 0.000 0.196 592 E C 1.577 177.825 176.600 -0.586 0.000 0.993 592 E CA 1.634 57.661 56.400 -0.623 0.000 0.819 592 E CB -1.145 28.445 29.700 -0.183 0.000 0.745 592 E HN 0.199 nan 8.360 nan 0.000 0.477 593 S N 0.865 116.171 115.700 -0.656 0.000 2.395 593 S HA 0.048 4.325 4.470 -0.322 0.000 0.225 593 S C 2.123 176.399 174.600 -0.539 0.000 1.027 593 S CA 0.849 58.549 58.200 -0.833 0.000 0.965 593 S CB -0.168 62.425 63.200 -1.010 0.000 0.812 593 S HN 0.232 nan 8.310 nan 0.000 0.482 594 I N 2.085 122.381 120.570 -0.456 0.000 2.162 594 I HA -0.163 3.814 4.170 -0.322 0.000 0.238 594 I C 2.154 178.082 176.117 -0.313 0.000 1.076 594 I CA 0.901 62.018 61.300 -0.305 0.000 1.353 594 I CB -0.414 37.404 38.000 -0.304 0.000 1.063 594 I HN 0.196 nan 8.210 nan 0.000 0.408 595 N N 1.162 119.551 118.700 -0.518 0.000 2.047 595 N HA -0.110 4.437 4.740 -0.322 0.000 0.193 595 N C 1.571 176.869 175.510 -0.354 0.000 1.055 595 N CA 1.741 54.438 53.050 -0.588 0.000 0.847 595 N CB -0.577 37.205 38.487 -1.175 0.000 1.038 595 N HN 0.318 nan 8.380 nan 0.000 0.427 596 F N -0.065 119.809 119.950 -0.126 0.000 2.727 596 F HA 0.393 4.728 4.527 -0.321 0.000 0.302 596 F C 0.504 176.254 175.800 -0.085 0.000 1.097 596 F CA -0.534 57.410 58.000 -0.092 0.000 1.330 596 F CB 0.179 39.123 39.000 -0.094 0.000 1.084 596 F HN -0.215 nan 8.300 nan 0.000 0.578 597 R N 0.351 120.827 120.500 -0.040 0.000 3.953 597 R HA -0.158 3.989 4.340 -0.322 0.000 0.340 597 R C -0.582 175.698 176.300 -0.034 0.000 1.195 597 R CA 0.270 56.376 56.100 0.009 0.000 0.929 597 R CB -1.478 28.919 30.300 0.162 0.000 1.402 597 R HN 0.121 nan 8.270 nan 0.000 0.540 598 R N 0.797 121.195 120.500 -0.170 0.000 2.316 598 R HA 0.196 4.343 4.340 -0.322 0.000 0.314 598 R C -0.356 175.718 176.300 -0.377 0.000 1.069 598 R CA 0.291 56.325 56.100 -0.109 0.000 0.959 598 R CB 0.026 30.323 30.300 -0.005 0.000 0.987 598 R HN -0.035 nan 8.270 nan 0.000 0.446 599 F N 1.117 121.067 119.950 0.000 0.000 2.427 599 F HA 0.324 4.653 4.527 -0.329 0.000 0.348 599 F C 0.861 176.659 175.800 -0.003 0.000 1.125 599 F CA -0.455 57.541 58.000 -0.006 0.000 0.989 599 F CB 1.889 40.878 39.000 -0.017 0.000 1.165 599 F HN 0.447 nan 8.300 nan 0.000 0.442 600 T N -2.245 112.386 114.554 0.129 0.000 2.838 600 T HA 0.308 4.465 4.350 -0.322 0.000 0.292 600 T C 0.999 175.765 174.700 0.110 0.000 1.113 600 T CA -0.084 62.070 62.100 0.090 0.000 1.008 600 T CB 1.305 70.203 68.868 0.050 0.000 1.259 600 T HN 0.428 nan 8.240 nan 0.000 0.520 601 S N 0.816 116.575 115.700 0.097 0.000 2.374 601 S HA -0.135 4.141 4.470 -0.322 0.000 0.227 601 S C 2.405 177.086 174.600 0.136 0.000 1.037 601 S CA 1.291 59.572 58.200 0.134 0.000 1.024 601 S CB -1.392 61.875 63.200 0.112 0.000 0.861 601 S HN 1.231 nan 8.310 nan 0.000 0.456 602 A N 1.970 124.840 122.820 0.084 0.000 1.972 602 A HA -0.024 4.103 4.320 -0.322 0.000 0.219 602 A C 2.551 180.210 177.584 0.124 0.000 1.169 602 A CA 2.066 54.145 52.037 0.070 0.000 0.635 602 A CB -1.179 17.848 19.000 0.046 0.000 0.810 602 A HN 0.913 nan 8.150 nan 0.000 0.446 603 S N -0.306 115.465 115.700 0.118 0.000 2.414 603 S HA -0.129 4.148 4.470 -0.322 0.000 0.227 603 S C 1.404 176.171 174.600 0.277 0.000 1.022 603 S CA 1.231 59.513 58.200 0.136 0.000 0.958 603 S CB -0.406 62.785 63.200 -0.015 0.000 0.797 603 S HN 0.434 nan 8.310 nan 0.000 0.493 604 D N 1.566 122.139 120.400 0.290 0.000 2.149 604 D HA -0.034 4.412 4.640 -0.322 0.000 0.198 604 D C 2.016 178.600 176.300 0.473 0.000 0.990 604 D CA 0.895 55.124 54.000 0.381 0.000 0.839 604 D CB -0.478 40.549 40.800 0.378 0.000 0.948 604 D HN 0.321 nan 8.370 nan 0.000 0.460 605 V N 0.620 120.721 119.914 0.311 0.000 2.358 605 V HA -0.191 3.736 4.120 -0.322 0.000 0.246 605 V C 2.148 178.405 176.094 0.272 0.000 1.047 605 V CA 1.228 63.596 62.300 0.113 0.000 1.035 605 V CB -0.439 31.244 31.823 -0.234 0.000 0.658 605 V HN 0.408 nan 8.190 nan 0.000 0.452 606 W N 0.639 122.035 121.300 0.159 0.000 2.317 606 W HA -0.269 4.190 4.660 -0.335 0.000 0.318 606 W C 2.368 179.105 176.519 0.363 0.000 1.227 606 W CA 2.442 59.942 57.345 0.259 0.000 1.269 606 W CB -0.531 29.035 29.460 0.177 0.000 1.155 606 W HN 0.256 nan 8.180 nan 0.000 0.484 607 M N -0.736 119.269 119.600 0.675 0.000 2.117 607 M HA -0.225 4.062 4.480 -0.322 0.000 0.262 607 M C 2.221 178.812 176.300 0.484 0.000 1.065 607 M CA 1.930 57.584 55.300 0.589 0.000 1.114 607 M CB -1.253 31.656 32.600 0.514 0.000 1.361 607 M HN -0.098 nan 8.290 nan 0.000 0.408 608 F N 1.438 121.580 119.950 0.320 0.000 2.161 608 F HA -0.075 4.230 4.527 -0.369 0.000 0.300 608 F C 2.192 178.096 175.800 0.174 0.000 1.089 608 F CA 1.607 59.765 58.000 0.263 0.000 1.282 608 F CB -0.887 38.349 39.000 0.394 0.000 1.010 608 F HN 0.079 nan 8.300 nan 0.000 0.485 609 G N 0.068 108.881 108.800 0.021 0.000 2.476 609 G HA2 -0.250 3.517 3.960 -0.322 0.000 0.218 609 G HA3 -0.250 3.517 3.960 -0.322 0.000 0.218 609 G C 1.754 176.752 174.900 0.163 0.000 1.164 609 G CA 1.444 46.392 45.100 -0.254 0.000 0.768 609 G HN 0.349 nan 8.290 nan 0.000 0.560 610 V N 0.078 120.233 119.914 0.401 0.000 2.358 610 V HA -0.191 3.736 4.120 -0.322 0.000 0.246 610 V C 2.937 179.188 176.094 0.260 0.000 1.047 610 V CA 1.566 64.040 62.300 0.292 0.000 1.035 610 V CB -0.767 31.120 31.823 0.106 0.000 0.658 610 V HN 0.584 nan 8.190 nan 0.000 0.452 611 C N 0.039 119.482 119.300 0.238 0.000 2.413 611 C HA -0.243 4.024 4.460 -0.322 0.000 0.276 611 C C 2.878 177.898 174.990 0.050 0.000 1.236 611 C CA 1.763 60.897 59.018 0.193 0.000 1.735 611 C CB -0.869 26.988 27.740 0.195 0.000 2.031 611 C HN 0.556 nan 8.230 nan 0.000 0.474 612 M N -1.116 118.374 119.600 -0.183 0.000 2.082 612 M HA -0.224 4.063 4.480 -0.322 0.000 0.258 612 M C 2.101 178.401 176.300 -0.001 0.000 1.069 612 M CA 2.612 57.786 55.300 -0.210 0.000 1.102 612 M CB -0.787 31.555 32.600 -0.429 0.000 1.336 612 M HN 0.753 nan 8.290 nan 0.000 0.404 613 W N 1.559 122.828 121.300 -0.051 0.000 2.318 613 W HA -0.234 4.226 4.660 -0.335 0.000 0.313 613 W C 2.095 178.589 176.519 -0.040 0.000 1.221 613 W CA 1.984 59.338 57.345 0.016 0.000 1.266 613 W CB -0.166 29.374 29.460 0.134 0.000 1.150 613 W HN 0.229 nan 8.180 nan 0.000 0.496 614 E N 0.032 120.445 120.200 0.355 0.000 2.058 614 E HA -0.280 3.877 4.350 -0.322 0.000 0.194 614 E C 2.077 178.661 176.600 -0.026 0.000 0.997 614 E CA 2.022 58.540 56.400 0.197 0.000 0.801 614 E CB -0.555 29.324 29.700 0.297 0.000 0.746 614 E HN 0.394 nan 8.360 nan 0.000 0.450 615 I N 0.923 121.490 120.570 -0.005 0.000 2.163 615 I HA -0.270 3.707 4.170 -0.322 0.000 0.243 615 I C 2.212 178.195 176.117 -0.223 0.000 1.085 615 I CA 0.762 62.044 61.300 -0.031 0.000 1.347 615 I CB -0.181 37.846 38.000 0.046 0.000 1.044 615 I HN 0.175 nan 8.210 nan 0.000 0.408 616 L N -0.071 120.969 121.223 -0.305 0.000 2.291 616 L HA -0.075 4.072 4.340 -0.322 0.000 0.214 616 L C 1.986 178.432 176.870 -0.707 0.000 1.120 616 L CA 1.336 55.900 54.840 -0.460 0.000 0.799 616 L CB -0.595 41.258 42.059 -0.343 0.000 0.925 616 L HN 0.365 nan 8.230 nan 0.000 0.446 617 M N -0.949 118.237 119.600 -0.691 0.000 2.505 617 M HA 0.095 4.382 4.480 -0.322 0.000 0.230 617 M C 0.080 176.178 176.300 -0.337 0.000 1.153 617 M CA 0.080 54.984 55.300 -0.659 0.000 0.997 617 M CB -0.722 31.259 32.600 -1.031 0.000 1.606 617 M HN 0.254 nan 8.290 nan 0.000 0.481 618 H N -0.327 118.630 119.070 -0.187 0.000 2.770 618 H HA -0.162 4.202 4.556 -0.320 0.000 0.309 618 H C 1.193 176.486 175.328 -0.058 0.000 1.206 618 H CA 0.821 56.798 56.048 -0.119 0.000 1.147 618 H CB -2.207 27.441 29.762 -0.191 0.000 1.422 618 H HN 0.705 nan 8.280 nan 0.000 0.420 619 G N -1.094 107.729 108.800 0.037 0.000 2.143 619 G HA2 -0.294 3.473 3.960 -0.322 0.000 0.248 619 G HA3 -0.294 3.473 3.960 -0.322 0.000 0.248 619 G C 0.336 175.299 174.900 0.106 0.000 0.991 619 G CA 0.202 45.360 45.100 0.097 0.000 0.689 619 G HN 0.482 nan 8.290 nan 0.000 0.522 620 V N 1.002 120.951 119.914 0.058 0.000 2.583 620 V HA 0.273 4.200 4.120 -0.322 0.000 0.287 620 V C 1.124 177.368 176.094 0.251 0.000 1.051 620 V CA -0.228 62.136 62.300 0.106 0.000 1.010 620 V CB 1.376 33.217 31.823 0.030 0.000 0.988 620 V HN 0.337 nan 8.190 nan 0.000 0.478 621 K N 6.296 126.842 120.400 0.242 0.000 2.326 621 K HA 0.251 4.378 4.320 -0.322 0.000 0.275 621 K C -2.298 174.347 176.600 0.075 0.000 1.018 621 K CA -1.230 55.180 56.287 0.204 0.000 0.962 621 K CB 0.501 33.130 32.500 0.215 0.000 0.953 621 K HN 0.456 nan 8.250 nan 0.000 0.475 622 P HA -0.018 nan 4.420 nan 0.000 0.271 622 P C -0.413 176.607 177.300 -0.466 0.000 1.218 622 P CA 0.006 62.614 63.100 -0.820 0.000 0.780 622 P CB 0.156 31.193 31.700 -1.105 0.000 0.901 623 F N -2.383 117.300 119.950 -0.445 0.000 3.090 623 F HA -0.223 4.108 4.527 -0.326 0.000 0.282 623 F C 0.921 176.635 175.800 -0.142 0.000 0.923 623 F CA 0.396 58.232 58.000 -0.273 0.000 0.977 623 F CB -1.820 37.006 39.000 -0.290 0.000 0.954 623 F HN 0.315 nan 8.300 nan 0.000 0.695 624 Q N 1.241 121.057 119.800 0.027 0.000 2.286 624 Q HA 0.442 4.589 4.340 -0.322 0.000 0.267 624 Q C 0.970 177.008 176.000 0.064 0.000 1.028 624 Q CA 1.139 56.979 55.803 0.061 0.000 0.901 624 Q CB 0.971 29.753 28.738 0.073 0.000 1.183 624 Q HN 0.609 nan 8.270 nan 0.000 0.392 625 G N 2.205 111.043 108.800 0.062 0.000 2.141 625 G HA2 -0.174 3.593 3.960 -0.322 0.000 0.231 625 G HA3 -0.174 3.593 3.960 -0.322 0.000 0.231 625 G C -0.457 174.469 174.900 0.044 0.000 0.984 625 G CA -0.025 45.104 45.100 0.049 0.000 0.660 625 G HN 0.579 nan 8.290 nan 0.000 0.525 626 V N 0.451 120.395 119.914 0.050 0.000 2.628 626 V HA 0.520 4.447 4.120 -0.322 0.000 0.306 626 V C 0.549 176.642 176.094 -0.002 0.000 1.045 626 V CA -1.131 61.184 62.300 0.024 0.000 0.905 626 V CB 1.857 33.704 31.823 0.040 0.000 0.997 626 V HN 0.313 nan 8.190 nan 0.000 0.436 627 K N 2.894 123.281 120.400 -0.022 0.000 2.326 627 K HA 0.193 4.320 4.320 -0.322 0.000 0.275 627 K C 0.988 177.550 176.600 -0.063 0.000 1.018 627 K CA -0.319 55.952 56.287 -0.027 0.000 0.962 627 K CB 0.341 32.825 32.500 -0.027 0.000 0.953 627 K HN 0.518 nan 8.250 nan 0.000 0.475 628 N N 1.975 120.647 118.700 -0.046 0.000 2.069 628 N HA -0.247 4.300 4.740 -0.322 0.000 0.196 628 N C 1.205 176.649 175.510 -0.111 0.000 1.024 628 N CA 1.612 54.619 53.050 -0.071 0.000 0.869 628 N CB -0.313 38.158 38.487 -0.026 0.000 1.035 628 N HN 0.521 nan 8.380 nan 0.000 0.434 629 N N 0.666 119.316 118.700 -0.083 0.000 2.289 629 N HA -0.086 4.461 4.740 -0.322 0.000 0.184 629 N C 0.737 176.182 175.510 -0.108 0.000 1.016 629 N CA 0.856 53.853 53.050 -0.088 0.000 0.872 629 N CB 0.019 38.471 38.487 -0.059 0.000 0.973 629 N HN 0.195 nan 8.380 nan 0.000 0.433 630 D N -1.017 119.314 120.400 -0.115 0.000 2.162 630 D HA -0.026 4.421 4.640 -0.322 0.000 0.203 630 D C 1.938 178.114 176.300 -0.207 0.000 0.967 630 D CA 0.441 54.367 54.000 -0.123 0.000 0.840 630 D CB -0.184 40.563 40.800 -0.089 0.000 0.972 630 D HN 0.043 nan 8.370 nan 0.000 0.482 631 V N 1.526 121.249 119.914 -0.318 0.000 2.295 631 V HA -0.231 3.696 4.120 -0.322 0.000 0.246 631 V C 2.542 178.381 176.094 -0.425 0.000 1.049 631 V CA 1.144 63.082 62.300 -0.604 0.000 1.024 631 V CB -0.427 30.917 31.823 -0.799 0.000 0.648 631 V HN 0.173 nan 8.190 nan 0.000 0.447 632 I N 0.887 121.289 120.570 -0.279 0.000 2.118 632 I HA -0.249 3.728 4.170 -0.322 0.000 0.241 632 I C 2.571 178.606 176.117 -0.137 0.000 1.070 632 I CA 2.039 63.222 61.300 -0.194 0.000 1.327 632 I CB -0.974 36.933 38.000 -0.155 0.000 1.034 632 I HN 0.429 nan 8.210 nan 0.000 0.405 633 G N 0.174 108.899 108.800 -0.126 0.000 2.421 633 G HA2 -0.165 3.602 3.960 -0.322 0.000 0.217 633 G HA3 -0.165 3.602 3.960 -0.322 0.000 0.217 633 G C 1.794 176.645 174.900 -0.081 0.000 1.143 633 G CA 0.276 45.322 45.100 -0.089 0.000 0.784 633 G HN 0.281 nan 8.290 nan 0.000 0.541 634 R N -0.125 120.308 120.500 -0.113 0.000 2.070 634 R HA 0.013 4.160 4.340 -0.322 0.000 0.233 634 R C 2.536 178.813 176.300 -0.038 0.000 1.137 634 R CA 1.132 57.184 56.100 -0.081 0.000 0.945 634 R CB -0.386 29.848 30.300 -0.111 0.000 0.845 634 R HN 0.225 nan 8.270 nan 0.000 0.430 635 I N 1.644 122.180 120.570 -0.057 0.000 2.145 635 I HA -0.306 3.671 4.170 -0.322 0.000 0.244 635 I C 1.890 178.083 176.117 0.127 0.000 1.075 635 I CA 1.784 63.132 61.300 0.079 0.000 1.332 635 I CB -1.124 36.929 38.000 0.088 0.000 1.033 635 I HN 0.315 nan 8.210 nan 0.000 0.410 636 E N 0.506 120.735 120.200 0.048 0.000 2.333 636 E HA -0.156 4.001 4.350 -0.322 0.000 0.198 636 E C 1.095 177.630 176.600 -0.109 0.000 1.007 636 E CA 0.491 56.841 56.400 -0.083 0.000 0.845 636 E CB -0.146 29.496 29.700 -0.096 0.000 0.766 636 E HN 0.519 nan 8.360 nan 0.000 0.507 637 N N -0.287 118.387 118.700 -0.044 0.000 2.276 637 N HA 0.034 4.581 4.740 -0.322 0.000 0.212 637 N C 0.844 176.353 175.510 -0.002 0.000 1.127 637 N CA 0.745 53.775 53.050 -0.034 0.000 0.834 637 N CB 1.394 39.866 38.487 -0.025 0.000 1.014 637 N HN 0.274 nan 8.380 nan 0.000 0.491 638 G N 0.995 109.810 108.800 0.025 0.000 2.199 638 G HA2 -0.284 3.483 3.960 -0.322 0.000 0.254 638 G HA3 -0.284 3.483 3.960 -0.322 0.000 0.254 638 G C 0.077 175.026 174.900 0.081 0.000 0.982 638 G CA -0.022 45.115 45.100 0.061 0.000 0.632 638 G HN 0.447 nan 8.290 nan 0.000 0.529 639 E N 0.661 120.903 120.200 0.069 0.000 2.373 639 E HA 0.535 4.692 4.350 -0.322 0.000 0.267 639 E C 0.520 177.172 176.600 0.088 0.000 1.032 639 E CA -0.308 56.137 56.400 0.076 0.000 0.889 639 E CB 0.374 30.111 29.700 0.062 0.000 0.984 639 E HN 0.232 nan 8.360 nan 0.000 0.425 640 R N 2.317 122.853 120.500 0.061 0.000 2.817 640 R HA 0.390 4.537 4.340 -0.322 0.000 0.268 640 R C -0.784 175.393 176.300 -0.205 0.000 1.027 640 R CA -1.018 55.036 56.100 -0.076 0.000 0.928 640 R CB 0.537 30.840 30.300 0.006 0.000 1.228 640 R HN 0.548 nan 8.270 nan 0.000 0.469 641 L N 3.220 124.047 121.223 -0.659 0.000 2.490 641 L HA 0.142 4.289 4.340 -0.322 0.000 0.274 641 L C -1.767 175.095 176.870 -0.014 0.000 1.201 641 L CA -1.182 53.192 54.840 -0.776 0.000 0.869 641 L CB 0.029 41.102 42.059 -1.643 0.000 1.123 641 L HN 0.186 nan 8.230 nan 0.000 0.484 642 P HA 0.039 nan 4.420 nan 0.000 0.272 642 P C -0.413 176.921 177.300 0.058 0.000 1.240 642 P CA -0.582 62.577 63.100 0.099 0.000 0.791 642 P CB 0.507 32.236 31.700 0.048 0.000 0.978 643 M N 2.683 121.946 119.600 -0.562 0.000 2.303 643 M HA 0.158 4.445 4.480 -0.322 0.000 0.350 643 M C -2.201 173.921 176.300 -0.297 0.000 1.518 643 M CA -1.438 53.385 55.300 -0.795 0.000 1.070 643 M CB -0.087 31.939 32.600 -0.957 0.000 1.910 643 M HN 0.153 nan 8.290 nan 0.000 0.458 644 P HA 0.136 nan 4.420 nan 0.000 0.266 644 P C -2.524 174.648 177.300 -0.212 0.000 1.195 644 P CA -0.556 62.350 63.100 -0.322 0.000 0.768 644 P CB -0.267 31.157 31.700 -0.459 0.000 0.838 645 P HA -0.133 nan 4.420 nan 0.000 0.263 645 P C 0.247 177.494 177.300 -0.090 0.000 1.168 645 P CA 0.891 63.931 63.100 -0.099 0.000 0.759 645 P CB -0.038 31.624 31.700 -0.063 0.000 0.782 646 N N -1.682 116.978 118.700 -0.067 0.000 2.815 646 N HA -0.208 4.338 4.740 -0.322 0.000 0.247 646 N C 0.111 175.579 175.510 -0.071 0.000 1.030 646 N CA 0.642 53.661 53.050 -0.051 0.000 0.881 646 N CB -2.162 36.313 38.487 -0.019 0.000 1.134 646 N HN 0.456 nan 8.380 nan 0.000 0.582 647 C N 2.834 122.075 119.300 -0.100 0.000 2.632 647 C HA 0.270 4.537 4.460 -0.322 0.000 0.415 647 C C -1.670 173.291 174.990 -0.049 0.000 1.332 647 C CA -1.097 57.868 59.018 -0.088 0.000 1.874 647 C CB -0.327 27.354 27.740 -0.099 0.000 2.596 647 C HN 0.180 nan 8.230 nan 0.000 0.590 648 P HA 0.163 nan 4.420 nan 0.000 0.265 648 P C -2.034 175.277 177.300 0.018 0.000 1.193 648 P CA -0.746 62.347 63.100 -0.013 0.000 0.765 648 P CB 0.191 31.881 31.700 -0.017 0.000 0.823 649 P HA -0.162 nan 4.420 nan 0.000 0.218 649 P C 1.206 178.544 177.300 0.063 0.000 1.148 649 P CA 1.662 64.801 63.100 0.064 0.000 0.822 649 P CB -0.262 31.461 31.700 0.039 0.000 0.784 650 T N -0.376 114.192 114.554 0.023 0.000 2.821 650 T HA -0.121 4.036 4.350 -0.322 0.000 0.267 650 T C 1.603 176.294 174.700 -0.014 0.000 1.046 650 T CA 0.891 62.991 62.100 0.001 0.000 1.139 650 T CB -0.724 68.139 68.868 -0.007 0.000 0.871 650 T HN 0.027 nan 8.240 nan 0.000 0.454 651 L N 0.098 121.320 121.223 -0.003 0.000 2.131 651 L HA 0.130 4.277 4.340 -0.322 0.000 0.206 651 L C 2.050 178.900 176.870 -0.033 0.000 1.087 651 L CA 1.448 56.272 54.840 -0.026 0.000 0.767 651 L CB -0.821 41.225 42.059 -0.022 0.000 0.917 651 L HN 0.233 nan 8.230 nan 0.000 0.441 652 Y N -0.655 119.590 120.300 -0.092 0.000 2.242 652 Y HA -0.187 4.169 4.550 -0.324 0.000 0.291 652 Y C 2.884 178.707 175.900 -0.128 0.000 1.137 652 Y CA 1.556 59.603 58.100 -0.089 0.000 1.181 652 Y CB -0.459 37.989 38.460 -0.019 0.000 0.989 652 Y HN 0.355 nan 8.280 nan 0.000 0.527 653 S N -0.376 115.232 115.700 -0.153 0.000 2.368 653 S HA -0.187 4.090 4.470 -0.322 0.000 0.225 653 S C 2.103 176.529 174.600 -0.290 0.000 1.030 653 S CA 1.378 59.449 58.200 -0.215 0.000 0.999 653 S CB -0.753 62.398 63.200 -0.082 0.000 0.844 653 S HN 0.462 nan 8.310 nan 0.000 0.459 654 L N 1.587 122.666 121.223 -0.240 0.000 2.012 654 L HA -0.034 4.113 4.340 -0.322 0.000 0.210 654 L C 2.500 179.095 176.870 -0.459 0.000 1.073 654 L CA 2.138 56.822 54.840 -0.260 0.000 0.748 654 L CB -0.656 41.309 42.059 -0.158 0.000 0.891 654 L HN 0.414 nan 8.230 nan 0.000 0.431 655 M N -1.704 117.519 119.600 -0.628 0.000 2.106 655 M HA -0.248 4.039 4.480 -0.322 0.000 0.259 655 M C 2.045 177.385 176.300 -1.600 0.000 1.068 655 M CA 2.330 56.920 55.300 -1.183 0.000 1.100 655 M CB -0.810 31.075 32.600 -1.190 0.000 1.351 655 M HN 0.272 nan 8.290 nan 0.000 0.404 656 T N 0.543 114.468 114.554 -1.049 0.000 2.788 656 T HA -0.138 4.019 4.350 -0.322 0.000 0.268 656 T C 1.713 176.172 174.700 -0.400 0.000 1.044 656 T CA 1.323 63.059 62.100 -0.606 0.000 1.139 656 T CB -0.158 68.444 68.868 -0.443 0.000 0.867 656 T HN 0.397 nan 8.240 nan 0.000 0.454 657 K N 0.424 120.591 120.400 -0.388 0.000 2.097 657 K HA -0.020 4.107 4.320 -0.322 0.000 0.205 657 K C 2.499 178.941 176.600 -0.262 0.000 1.050 657 K CA 1.109 57.249 56.287 -0.246 0.000 0.938 657 K CB -0.370 32.010 32.500 -0.201 0.000 0.718 657 K HN 0.317 nan 8.250 nan 0.000 0.442 658 C N -0.040 118.983 119.300 -0.462 0.000 2.419 658 C HA -0.075 4.192 4.460 -0.322 0.000 0.283 658 C C 1.087 175.887 174.990 -0.315 0.000 1.373 658 C CA 0.072 58.841 59.018 -0.415 0.000 1.781 658 C CB -0.776 26.599 27.740 -0.609 0.000 1.886 658 C HN 0.563 nan 8.230 nan 0.000 0.520 659 W N 0.953 121.993 121.300 -0.434 0.000 3.015 659 W HA 0.550 5.009 4.660 -0.335 0.000 0.429 659 W C 0.697 177.124 176.519 -0.152 0.000 0.976 659 W CA -1.458 55.419 57.345 -0.781 0.000 2.086 659 W CB -1.239 27.621 29.460 -1.000 0.000 1.125 659 W HN 0.184 nan 8.180 nan 0.000 0.721 660 A N 0.492 123.423 122.820 0.186 0.000 2.524 660 A HA -0.046 4.081 4.320 -0.322 0.000 0.250 660 A C 0.841 178.678 177.584 0.421 0.000 1.078 660 A CA 0.034 52.219 52.037 0.246 0.000 0.761 660 A CB 0.159 19.244 19.000 0.141 0.000 1.012 660 A HN 0.395 nan 8.150 nan 0.000 0.500 661 Y N 2.047 122.532 120.300 0.307 0.000 2.165 661 Y HA -0.163 4.196 4.550 -0.318 0.000 0.286 661 Y C 1.092 177.084 175.900 0.154 0.000 1.155 661 Y CA 2.233 60.487 58.100 0.257 0.000 1.164 661 Y CB 0.190 38.739 38.460 0.149 0.000 0.978 661 Y HN 0.706 nan 8.280 nan 0.000 0.513 662 D N 0.378 120.939 120.400 0.267 0.000 2.336 662 D HA 0.078 4.525 4.640 -0.322 0.000 0.249 662 D C -1.979 174.381 176.300 0.101 0.000 1.213 662 D CA -2.445 51.654 54.000 0.164 0.000 0.870 662 D CB 1.324 42.221 40.800 0.160 0.000 1.076 662 D HN 0.069 nan 8.370 nan 0.000 0.483 663 P HA -0.146 nan 4.420 nan 0.000 0.219 663 P C 1.190 178.519 177.300 0.048 0.000 1.146 663 P CA 1.033 64.161 63.100 0.048 0.000 0.808 663 P CB 0.061 31.768 31.700 0.011 0.000 0.779 664 S N -1.073 114.654 115.700 0.045 0.000 2.522 664 S HA -0.010 4.267 4.470 -0.322 0.000 0.227 664 S C 1.728 176.347 174.600 0.030 0.000 0.986 664 S CA 0.322 58.542 58.200 0.033 0.000 0.929 664 S CB -0.667 62.552 63.200 0.031 0.000 0.769 664 S HN 0.122 nan 8.310 nan 0.000 0.529 665 R N 0.678 121.205 120.500 0.045 0.000 2.300 665 R HA 0.257 4.404 4.340 -0.322 0.000 0.199 665 R C 0.267 176.577 176.300 0.017 0.000 0.920 665 R CA -0.051 56.071 56.100 0.036 0.000 1.046 665 R CB 0.099 30.433 30.300 0.057 0.000 0.984 665 R HN 0.395 nan 8.270 nan 0.000 0.493 666 R N 2.151 122.663 120.500 0.021 0.000 2.490 666 R HA 0.147 4.294 4.340 -0.322 0.000 0.280 666 R C -2.037 174.227 176.300 -0.061 0.000 1.077 666 R CA -1.500 54.591 56.100 -0.014 0.000 1.065 666 R CB 0.151 30.463 30.300 0.020 0.000 1.003 666 R HN -0.029 nan 8.270 nan 0.000 0.470 667 P HA 0.070 nan 4.420 nan 0.000 0.273 667 P C -0.567 176.618 177.300 -0.191 0.000 1.250 667 P CA -0.103 62.920 63.100 -0.128 0.000 0.793 667 P CB 0.761 32.377 31.700 -0.140 0.000 1.011 668 R N -0.632 119.769 120.500 -0.166 0.000 2.700 668 R HA 0.370 4.517 4.340 -0.322 0.000 0.253 668 R C 1.320 177.476 176.300 -0.240 0.000 1.091 668 R CA -0.660 55.324 56.100 -0.194 0.000 1.104 668 R CB 0.250 30.517 30.300 -0.055 0.000 1.202 668 R HN 0.368 nan 8.270 nan 0.000 0.532 669 F N 0.016 119.929 119.950 -0.063 0.000 2.407 669 F HA -0.132 4.217 4.527 -0.297 0.000 0.299 669 F C 2.324 178.076 175.800 -0.080 0.000 1.097 669 F CA 1.063 58.993 58.000 -0.117 0.000 1.422 669 F CB 0.067 38.956 39.000 -0.186 0.000 1.067 669 F HN 0.566 nan 8.300 nan 0.000 0.539 670 T N -0.552 114.061 114.554 0.098 0.000 2.684 670 T HA -0.275 3.882 4.350 -0.322 0.000 0.267 670 T C 1.883 176.613 174.700 0.051 0.000 1.036 670 T CA 1.755 63.895 62.100 0.066 0.000 1.148 670 T CB -0.310 68.588 68.868 0.051 0.000 0.863 670 T HN 0.379 nan 8.240 nan 0.000 0.436 671 E N 0.484 120.695 120.200 0.019 0.000 2.072 671 E HA -0.078 4.079 4.350 -0.322 0.000 0.191 671 E C 2.209 178.821 176.600 0.021 0.000 0.985 671 E CA 0.714 57.120 56.400 0.009 0.000 0.801 671 E CB -0.172 29.515 29.700 -0.021 0.000 0.750 671 E HN 0.435 nan 8.360 nan 0.000 0.452 672 L N 0.909 122.136 121.223 0.007 0.000 2.017 672 L HA -0.186 3.961 4.340 -0.322 0.000 0.208 672 L C 2.853 179.803 176.870 0.134 0.000 1.073 672 L CA 1.455 56.330 54.840 0.059 0.000 0.745 672 L CB -0.481 41.603 42.059 0.042 0.000 0.894 672 L HN 0.122 nan 8.230 nan 0.000 0.432 673 K N 0.363 120.835 120.400 0.120 0.000 2.020 673 K HA -0.256 3.871 4.320 -0.322 0.000 0.212 673 K C 2.114 178.854 176.600 0.233 0.000 1.050 673 K CA 1.735 58.107 56.287 0.141 0.000 0.929 673 K CB -0.157 32.378 32.500 0.059 0.000 0.714 673 K HN 0.290 nan 8.250 nan 0.000 0.443 674 A N 0.949 123.858 122.820 0.149 0.000 1.902 674 A HA -0.203 3.924 4.320 -0.322 0.000 0.217 674 A C 2.040 179.682 177.584 0.098 0.000 1.181 674 A CA 1.535 53.645 52.037 0.120 0.000 0.623 674 A CB -0.500 18.544 19.000 0.074 0.000 0.818 674 A HN 0.488 nan 8.150 nan 0.000 0.443 675 Q N -0.754 119.096 119.800 0.084 0.000 2.119 675 Q HA -0.024 4.123 4.340 -0.322 0.000 0.201 675 Q C 2.070 178.115 176.000 0.076 0.000 0.972 675 Q CA 1.099 56.937 55.803 0.058 0.000 0.847 675 Q CB -0.221 28.536 28.738 0.031 0.000 0.903 675 Q HN 0.679 nan 8.270 nan 0.000 0.433 676 L N -0.108 121.205 121.223 0.149 0.000 2.093 676 L HA -0.171 3.976 4.340 -0.322 0.000 0.208 676 L C 2.610 179.539 176.870 0.098 0.000 1.085 676 L CA 0.845 55.795 54.840 0.183 0.000 0.755 676 L CB -0.396 41.866 42.059 0.339 0.000 0.904 676 L HN 0.179 nan 8.230 nan 0.000 0.435 677 S N -0.824 114.927 115.700 0.084 0.000 2.370 677 S HA -0.217 4.060 4.470 -0.322 0.000 0.226 677 S C 1.987 176.515 174.600 -0.119 0.000 1.033 677 S CA 2.206 60.292 58.200 -0.189 0.000 1.011 677 S CB -0.182 62.986 63.200 -0.052 0.000 0.852 677 S HN 0.445 nan 8.310 nan 0.000 0.457 678 T N 1.943 116.476 114.554 -0.035 0.000 2.812 678 T HA 0.132 4.289 4.350 -0.322 0.000 0.264 678 T C 1.724 176.405 174.700 -0.032 0.000 1.042 678 T CA 1.292 63.374 62.100 -0.029 0.000 1.140 678 T CB -0.297 68.568 68.868 -0.006 0.000 0.870 678 T HN 0.395 nan 8.240 nan 0.000 0.445 679 I N 0.816 121.374 120.570 -0.020 0.000 2.286 679 I HA -0.127 3.850 4.170 -0.322 0.000 0.248 679 I C 2.233 178.325 176.117 -0.042 0.000 1.115 679 I CA 0.717 62.004 61.300 -0.022 0.000 1.392 679 I CB -0.295 37.701 38.000 -0.008 0.000 1.065 679 I HN 0.163 nan 8.210 nan 0.000 0.418 680 L N 1.399 122.582 121.223 -0.066 0.000 2.027 680 L HA -0.225 3.922 4.340 -0.322 0.000 0.206 680 L C 2.592 179.409 176.870 -0.089 0.000 1.074 680 L CA 2.111 56.894 54.840 -0.094 0.000 0.745 680 L CB -0.826 41.133 42.059 -0.168 0.000 0.898 680 L HN 0.433 nan 8.230 nan 0.000 0.433 681 E N -0.845 119.300 120.200 -0.092 0.000 2.085 681 E HA -0.288 3.869 4.350 -0.322 0.000 0.194 681 E C 1.793 178.363 176.600 -0.049 0.000 0.994 681 E CA 1.802 58.159 56.400 -0.071 0.000 0.801 681 E CB -0.629 29.032 29.700 -0.066 0.000 0.743 681 E HN 0.658 nan 8.360 nan 0.000 0.453 682 E N 0.378 120.552 120.200 -0.043 0.000 2.208 682 E HA -0.176 3.981 4.350 -0.322 0.000 0.193 682 E C 1.894 178.475 176.600 -0.032 0.000 0.988 682 E CA 1.104 57.484 56.400 -0.032 0.000 0.828 682 E CB 0.060 29.744 29.700 -0.026 0.000 0.763 682 E HN 0.249 nan 8.360 nan 0.000 0.478 683 E N 1.459 121.636 120.200 -0.039 0.000 2.158 683 E HA -0.100 4.057 4.350 -0.322 0.000 0.191 683 E C 1.437 178.015 176.600 -0.037 0.000 0.982 683 E CA 1.131 57.508 56.400 -0.038 0.000 0.823 683 E CB 0.143 29.815 29.700 -0.046 0.000 0.766 683 E HN 0.063 nan 8.360 nan 0.000 0.468 684 K N -0.139 120.236 120.400 -0.042 0.000 2.057 684 K HA 0.024 4.150 4.320 -0.322 0.000 0.206 684 K C 2.030 178.613 176.600 -0.028 0.000 1.050 684 K CA 1.095 57.360 56.287 -0.037 0.000 0.935 684 K CB -0.120 32.354 32.500 -0.043 0.000 0.715 684 K HN 0.156 nan 8.250 nan 0.000 0.439 685 A N 1.048 123.852 122.820 -0.027 0.000 2.119 685 A HA -0.117 4.010 4.320 -0.322 0.000 0.217 685 A C 1.896 179.469 177.584 -0.019 0.000 1.153 685 A CA 0.820 52.845 52.037 -0.021 0.000 0.692 685 A CB -0.169 18.819 19.000 -0.021 0.000 0.799 685 A HN 0.189 nan 8.150 nan 0.000 0.458 686 Q N -0.802 118.986 119.800 -0.021 0.000 2.515 686 Q HA 0.001 4.148 4.340 -0.322 0.000 0.212 686 Q C 0.092 176.082 176.000 -0.016 0.000 0.970 686 Q CA 0.745 56.537 55.803 -0.018 0.000 0.941 686 Q CB 0.084 28.810 28.738 -0.020 0.000 0.998 686 Q HN 0.773 nan 8.270 nan 0.000 0.518 687 Q N 0.221 120.012 119.800 -0.016 0.000 3.557 687 Q HA 0.227 4.374 4.340 -0.322 0.000 0.264 687 Q C -1.379 174.614 176.000 -0.012 0.000 0.850 687 Q CA -0.058 55.737 55.803 -0.013 0.000 0.833 687 Q CB 0.891 29.622 28.738 -0.013 0.000 1.505 687 Q HN 0.083 nan 8.270 nan 0.000 0.402 688 E N 0.000 120.194 120.200 -0.011 0.000 2.725 688 E HA 0.000 4.157 4.350 -0.322 0.000 0.291 688 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 688 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 688 E HN 0.000 nan 8.360 nan 0.000 0.440