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 2qr7_1_A DATA FIRST_RESID 417 DATA SEQUENCE QFTDGYEVKE DIGVGSYSVC KRCIHKATNX EFAVKIIDKS KRDPTEEIEI DATA SEQUENCE LLRYGQHPNI ITLKDVYDDG KYVYVVTELX KGGELLDKIL RQKFFSEREA DATA SEQUENCE SAVLFTITKT VEYLHAQGVV HRDLKPSNIL YVDESGNPES IRICDFGFAK DATA SEQUENCE QLRAENGLLX TPCYTANFVA PEVLERQGYD AACDIWSLGV LLYTXLTGYT DATA SEQUENCE PFANGPDDTP EEILARIGSG KFSLSGGYWN SVSDTAKDLV SKXLHVDPHQ DATA SEQUENCE RLTAALVLRH PWIVHWDQLP QYQLNRQDAP HLVKGAXAAT YSALNRNQ 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 417 Q HA 0.000 nan 4.340 nan 0.000 0.214 417 Q C 0.000 175.799 176.000 -0.335 0.000 1.003 417 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 417 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 418 F N 3.241 122.707 119.950 -0.806 0.000 2.046 418 F HA -0.195 4.332 4.527 0.000 0.000 0.297 418 F C 2.354 177.897 175.800 -0.429 0.000 1.123 418 F CA 2.848 60.217 58.000 -1.052 0.000 1.199 418 F CB -0.352 37.922 39.000 -1.209 0.000 0.972 418 F HN 0.271 nan 8.300 nan 0.000 0.474 419 T N -2.386 111.880 114.554 -0.479 0.000 3.025 419 T HA -0.145 4.205 4.350 0.000 0.000 0.270 419 T C 1.508 176.029 174.700 -0.298 0.000 1.126 419 T CA 1.315 63.171 62.100 -0.407 0.000 1.105 419 T CB -0.671 68.083 68.868 -0.190 0.000 0.884 419 T HN 0.291 nan 8.240 nan 0.000 0.522 420 D N 1.702 121.950 120.400 -0.253 0.000 2.149 420 D HA 0.045 4.685 4.640 0.000 0.000 0.201 420 D C 2.219 178.380 176.300 -0.232 0.000 0.972 420 D CA 1.370 55.258 54.000 -0.188 0.000 0.835 420 D CB -0.566 40.161 40.800 -0.123 0.000 0.966 420 D HN 0.623 nan 8.370 nan 0.000 0.476 421 G N -1.835 106.794 108.800 -0.285 0.000 2.921 421 G HA2 0.070 4.030 3.960 0.000 0.000 0.213 421 G HA3 0.070 4.030 3.960 0.000 0.000 0.213 421 G C -0.154 174.340 174.900 -0.677 0.000 1.143 421 G CA -0.041 44.817 45.100 -0.403 0.000 0.764 421 G HN 0.133 nan 8.290 nan 0.000 0.542 422 Y N -0.390 119.608 120.300 -0.503 0.000 2.421 422 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 422 Y C -0.394 175.240 175.900 -0.443 0.000 0.996 422 Y CA -1.234 56.571 58.100 -0.492 0.000 1.046 422 Y CB 1.959 39.906 38.460 -0.854 0.000 1.226 422 Y HN -0.035 nan 8.280 nan 0.000 0.445 423 E N 2.790 122.936 120.200 -0.089 0.000 2.194 423 E HA 0.441 4.791 4.350 0.000 0.000 0.284 423 E C -1.236 175.373 176.600 0.014 0.000 1.035 423 E CA -0.463 55.901 56.400 -0.060 0.000 0.836 423 E CB 0.942 30.621 29.700 -0.035 0.000 1.070 423 E HN 0.455 nan 8.360 nan 0.000 0.401 424 V N 6.009 125.933 119.914 0.017 0.000 2.530 424 V HA 0.142 4.262 4.120 0.000 0.000 0.282 424 V C 0.654 176.795 176.094 0.078 0.000 1.048 424 V CA -0.135 62.226 62.300 0.101 0.000 0.997 424 V CB 1.104 33.010 31.823 0.140 0.000 0.987 424 V HN 0.686 nan 8.190 nan 0.000 0.477 425 K N 3.044 123.499 120.400 0.092 0.000 2.367 425 K HA 0.493 4.813 4.320 0.000 0.000 0.260 425 K C -0.188 176.450 176.600 0.062 0.000 0.980 425 K CA -0.652 55.675 56.287 0.066 0.000 1.412 425 K CB 0.232 32.771 32.500 0.065 0.000 2.934 425 K HN 0.711 nan 8.250 nan 0.000 0.985 426 E N 1.263 121.495 120.200 0.053 0.000 2.280 426 E HA 0.259 4.609 4.350 0.000 0.000 0.264 426 E C -0.909 175.718 176.600 0.045 0.000 1.064 426 E CA -0.633 55.792 56.400 0.042 0.000 0.900 426 E CB 0.083 29.803 29.700 0.033 0.000 1.123 426 E HN 0.108 nan 8.360 nan 0.000 0.418 427 D N 0.400 120.821 120.400 0.034 0.000 2.458 427 D HA 0.043 4.683 4.640 0.000 0.000 0.243 427 D C 0.412 176.732 176.300 0.033 0.000 1.146 427 D CA 0.302 54.320 54.000 0.030 0.000 0.877 427 D CB 0.513 41.325 40.800 0.020 0.000 1.176 427 D HN 0.472 nan 8.370 nan 0.000 0.461 428 I N 0.566 121.158 120.570 0.037 0.000 3.172 428 I HA 0.190 4.360 4.170 0.000 0.000 0.278 428 I C 1.232 177.368 176.117 0.033 0.000 1.174 428 I CA 0.341 61.663 61.300 0.038 0.000 1.445 428 I CB 0.407 38.435 38.000 0.047 0.000 1.175 428 I HN 0.369 nan 8.210 nan 0.000 0.447 429 G N 0.431 109.248 108.800 0.029 0.000 2.746 429 G HA2 0.580 4.540 3.960 0.000 0.000 0.297 429 G HA3 0.580 4.540 3.960 0.000 0.000 0.297 429 G C -1.653 173.258 174.900 0.018 0.000 1.426 429 G CA -0.235 44.880 45.100 0.026 0.000 0.989 429 G HN -0.219 nan 8.290 nan 0.000 0.520 430 V N 0.666 120.588 119.914 0.013 0.000 2.581 430 V HA 0.936 5.056 4.120 0.000 0.000 0.303 430 V C 0.778 176.871 176.094 -0.001 0.000 1.041 430 V CA 0.291 62.592 62.300 0.003 0.000 0.907 430 V CB 1.594 33.416 31.823 -0.001 0.000 0.994 430 V HN 1.154 nan 8.190 nan 0.000 0.442 431 G N 1.725 110.517 108.800 -0.012 0.000 2.949 431 G HA2 0.464 4.424 3.960 0.000 0.000 0.285 431 G HA3 0.464 4.424 3.960 0.000 0.000 0.285 431 G C 0.426 175.261 174.900 -0.108 0.000 1.395 431 G CA 0.023 45.105 45.100 -0.031 0.000 0.901 431 G HN 0.527 nan 8.290 nan 0.000 0.519 432 S N -1.241 114.306 115.700 -0.254 0.000 2.489 432 S HA 0.041 4.511 4.470 0.000 0.000 0.228 432 S C 0.847 175.112 174.600 -0.558 0.000 0.995 432 S CA 0.943 58.838 58.200 -0.507 0.000 0.934 432 S CB -0.201 62.479 63.200 -0.867 0.000 0.771 432 S HN 0.520 nan 8.310 nan 0.000 0.522 433 Y N 0.944 121.245 120.300 0.001 0.000 2.563 433 Y HA 0.321 4.871 4.550 0.000 0.000 0.250 433 Y C 0.685 176.574 175.900 -0.018 0.000 1.126 433 Y CA -0.372 57.718 58.100 -0.017 0.000 1.231 433 Y CB 0.761 39.197 38.460 -0.041 0.000 1.288 433 Y HN 0.224 nan 8.280 nan 0.000 0.537 434 S N -0.992 114.759 115.700 0.085 0.000 2.595 434 S HA 0.682 5.152 4.470 0.000 0.000 0.270 434 S C -1.527 173.079 174.600 0.010 0.000 1.145 434 S CA -0.894 57.332 58.200 0.044 0.000 0.825 434 S CB 1.787 65.004 63.200 0.029 0.000 1.107 434 S HN -0.188 nan 8.310 nan 0.000 0.461 435 V N 0.470 120.374 119.914 -0.017 0.000 2.604 435 V HA 0.564 4.684 4.120 0.000 0.000 0.305 435 V C -0.463 175.617 176.094 -0.024 0.000 1.043 435 V CA -0.630 61.658 62.300 -0.020 0.000 0.888 435 V CB 1.531 33.334 31.823 -0.033 0.000 0.995 435 V HN 1.178 nan 8.190 nan 0.000 0.429 436 C N 4.815 124.115 119.300 -0.000 0.000 2.295 436 C HA 0.645 5.105 4.460 0.000 0.000 0.331 436 C C 0.215 175.221 174.990 0.027 0.000 1.280 436 C CA -0.916 58.109 59.018 0.012 0.000 1.746 436 C CB 0.101 27.858 27.740 0.027 0.000 2.328 436 C HN 0.868 nan 8.230 nan 0.000 0.521 437 K N 1.804 122.230 120.400 0.044 0.000 2.385 437 K HA 0.531 4.851 4.320 0.000 0.000 0.248 437 K C -0.477 176.185 176.600 0.103 0.000 0.955 437 K CA -0.790 55.539 56.287 0.070 0.000 0.816 437 K CB 2.035 34.584 32.500 0.083 0.000 1.250 437 K HN 0.601 nan 8.250 nan 0.000 0.434 438 R N 0.977 121.539 120.500 0.103 0.000 2.594 438 R HA 0.241 4.581 4.340 0.000 0.000 0.272 438 R C -0.518 175.884 176.300 0.171 0.000 1.074 438 R CA -0.059 56.117 56.100 0.126 0.000 1.105 438 R CB 0.278 30.633 30.300 0.092 0.000 1.008 438 R HN 0.873 nan 8.270 nan 0.000 0.472 439 C N 2.194 121.634 119.300 0.233 0.000 3.241 439 C HA 0.682 5.142 4.460 0.000 0.000 0.312 439 C C -0.652 174.538 174.990 0.334 0.000 1.350 439 C CA -1.202 57.987 59.018 0.284 0.000 1.415 439 C CB 0.686 28.659 27.740 0.388 0.000 1.770 439 C HN 0.759 nan 8.230 nan 0.000 0.466 440 I N 1.621 122.376 120.570 0.308 0.000 2.436 440 I HA 0.301 4.471 4.170 0.000 0.000 0.289 440 I C 0.127 176.427 176.117 0.304 0.000 1.010 440 I CA -0.208 61.258 61.300 0.276 0.000 1.098 440 I CB 1.190 39.260 38.000 0.117 0.000 1.266 440 I HN 0.810 nan 8.210 nan 0.000 0.434 441 H N 6.401 125.633 119.070 0.271 0.000 3.082 441 H HA 0.030 4.586 4.556 0.000 0.000 0.275 441 H C 0.770 176.022 175.328 -0.126 0.000 1.032 441 H CA 0.365 56.348 56.048 -0.108 0.000 1.477 441 H CB 0.921 30.748 29.762 0.109 0.000 1.520 441 H HN 0.588 nan 8.280 nan 0.000 0.521 442 K N 3.799 123.876 120.400 -0.539 0.000 2.044 442 K HA -0.173 4.147 4.320 0.000 0.000 0.210 442 K C 2.034 178.441 176.600 -0.321 0.000 1.049 442 K CA 1.894 57.965 56.287 -0.361 0.000 0.927 442 K CB -0.114 32.165 32.500 -0.369 0.000 0.713 442 K HN 0.703 nan 8.250 nan 0.000 0.443 443 A N -0.697 121.831 122.820 -0.488 0.000 2.016 443 A HA -0.068 4.252 4.320 0.000 0.000 0.217 443 A C 1.906 179.455 177.584 -0.058 0.000 1.162 443 A CA 1.770 53.666 52.037 -0.234 0.000 0.662 443 A CB -0.423 18.449 19.000 -0.213 0.000 0.812 443 A HN 0.505 nan 8.150 nan 0.000 0.450 444 T N -4.291 110.300 114.554 0.061 0.000 2.985 444 T HA 0.290 4.640 4.350 0.000 0.000 0.254 444 T C 0.497 175.262 174.700 0.108 0.000 1.021 444 T CA 0.306 62.504 62.100 0.163 0.000 0.957 444 T CB -0.435 68.624 68.868 0.319 0.000 1.047 444 T HN 0.509 nan 8.240 nan 0.000 0.511 448 F N 0.244 120.295 119.950 0.169 0.000 2.692 448 F HA 0.778 5.305 4.527 0.000 0.000 0.320 448 F C -0.541 175.335 175.800 0.127 0.000 1.123 448 F CA -0.987 57.107 58.000 0.157 0.000 0.961 448 F CB 1.748 40.878 39.000 0.218 0.000 1.383 448 F HN 0.557 nan 8.300 nan 0.000 0.483 449 A N 0.897 123.898 122.820 0.303 0.000 2.324 449 A HA 0.737 5.057 4.320 0.000 0.000 0.330 449 A C -1.554 176.120 177.584 0.150 0.000 1.165 449 A CA -0.750 51.398 52.037 0.185 0.000 0.813 449 A CB 1.500 20.580 19.000 0.134 0.000 1.197 449 A HN 0.628 nan 8.150 nan 0.000 0.484 450 V N 2.606 122.579 119.914 0.098 0.000 2.487 450 V HA 0.514 4.634 4.120 0.000 0.000 0.298 450 V C -0.251 175.820 176.094 -0.038 0.000 1.028 450 V CA -0.728 61.567 62.300 -0.009 0.000 0.860 450 V CB 1.526 33.316 31.823 -0.055 0.000 0.991 450 V HN 0.911 nan 8.190 nan 0.000 0.427 451 K N 7.108 127.467 120.400 -0.069 0.000 2.253 451 K HA 0.546 4.866 4.320 0.000 0.000 0.277 451 K C -0.920 175.585 176.600 -0.159 0.000 1.053 451 K CA -0.501 55.742 56.287 -0.073 0.000 0.892 451 K CB 0.803 33.283 32.500 -0.035 0.000 1.102 451 K HN 0.730 nan 8.250 nan 0.000 0.469 452 I N 6.924 127.377 120.570 -0.195 0.000 2.307 452 I HA 0.261 4.431 4.170 0.000 0.000 0.289 452 I C -0.303 175.717 176.117 -0.162 0.000 1.021 452 I CA -0.679 60.412 61.300 -0.349 0.000 1.224 452 I CB 0.943 38.672 38.000 -0.451 0.000 1.376 452 I HN 0.462 nan 8.210 nan 0.000 0.470 453 I N 5.090 125.588 120.570 -0.120 0.000 2.339 453 I HA 0.171 4.341 4.170 0.000 0.000 0.290 453 I C 0.199 176.329 176.117 0.022 0.000 0.994 453 I CA -0.534 60.752 61.300 -0.024 0.000 1.191 453 I CB 1.256 39.225 38.000 -0.053 0.000 1.343 453 I HN 0.473 nan 8.210 nan 0.000 0.458 454 D N 6.552 126.978 120.400 0.043 0.000 2.363 454 D HA 0.015 4.655 4.640 0.000 0.000 0.263 454 D C 0.957 177.177 176.300 -0.134 0.000 1.258 454 D CA 0.354 54.285 54.000 -0.115 0.000 0.907 454 D CB 0.914 41.691 40.800 -0.038 0.000 1.107 454 D HN 0.442 nan 8.370 nan 0.000 0.495 455 K N 1.332 121.614 120.400 -0.196 0.000 2.211 455 K HA -0.119 4.201 4.320 0.000 0.000 0.203 455 K C 1.963 178.496 176.600 -0.111 0.000 1.050 455 K CA 1.032 57.242 56.287 -0.128 0.000 0.945 455 K CB 0.117 32.547 32.500 -0.115 0.000 0.732 455 K HN 0.413 nan 8.250 nan 0.000 0.451 456 S N 0.913 116.535 115.700 -0.130 0.000 2.428 456 S HA -0.078 4.392 4.470 0.000 0.000 0.230 456 S C 1.670 176.243 174.600 -0.045 0.000 1.014 456 S CA 0.823 58.973 58.200 -0.084 0.000 0.957 456 S CB 0.042 63.188 63.200 -0.090 0.000 0.784 456 S HN 0.219 nan 8.310 nan 0.000 0.499 457 K N 0.230 120.616 120.400 -0.023 0.000 2.308 457 K HA 0.280 4.600 4.320 0.000 0.000 0.197 457 K C 0.865 177.443 176.600 -0.037 0.000 1.049 457 K CA 0.126 56.444 56.287 0.052 0.000 0.991 457 K CB 0.357 32.971 32.500 0.191 0.000 0.836 457 K HN 0.372 nan 8.250 nan 0.000 0.500 458 R N 0.968 121.416 120.500 -0.086 0.000 2.643 458 R HA 0.104 4.444 4.340 0.000 0.000 0.269 458 R C -2.202 174.021 176.300 -0.129 0.000 1.037 458 R CA -0.557 55.436 56.100 -0.177 0.000 0.894 458 R CB 1.696 31.858 30.300 -0.230 0.000 1.238 458 R HN -0.202 nan 8.270 nan 0.000 0.459 459 D N 4.675 124.995 120.400 -0.134 0.000 2.412 459 D HA 0.267 4.907 4.640 0.000 0.000 0.224 459 D C -1.664 174.573 176.300 -0.105 0.000 1.093 459 D CA -2.139 51.801 54.000 -0.100 0.000 0.850 459 D CB 1.707 42.457 40.800 -0.084 0.000 1.046 459 D HN 0.409 nan 8.370 nan 0.000 0.507 460 P HA 0.089 nan 4.420 nan 0.000 0.256 460 P C 0.822 178.084 177.300 -0.063 0.000 1.384 460 P CA -0.071 62.978 63.100 -0.084 0.000 0.879 460 P CB 0.417 32.073 31.700 -0.072 0.000 1.403 461 T N 0.408 114.928 114.554 -0.057 0.000 2.746 461 T HA -0.174 4.176 4.350 0.000 0.000 0.267 461 T C 1.732 176.409 174.700 -0.039 0.000 1.039 461 T CA 1.810 63.883 62.100 -0.044 0.000 1.142 461 T CB -0.262 68.583 68.868 -0.039 0.000 0.866 461 T HN 0.270 nan 8.240 nan 0.000 0.444 462 E N 1.197 121.374 120.200 -0.038 0.000 2.051 462 E HA -0.169 4.181 4.350 0.000 0.000 0.192 462 E C 2.166 178.759 176.600 -0.012 0.000 0.991 462 E CA 1.503 57.891 56.400 -0.020 0.000 0.799 462 E CB -0.135 29.553 29.700 -0.020 0.000 0.748 462 E HN 0.627 nan 8.360 nan 0.000 0.449 463 E N 0.069 120.255 120.200 -0.024 0.000 2.058 463 E HA -0.209 4.141 4.350 0.000 0.000 0.194 463 E C 2.124 178.710 176.600 -0.023 0.000 0.997 463 E CA 1.625 58.022 56.400 -0.006 0.000 0.801 463 E CB -0.210 29.474 29.700 -0.026 0.000 0.746 463 E HN 0.407 nan 8.360 nan 0.000 0.450 464 I N 1.071 121.619 120.570 -0.037 0.000 2.286 464 I HA -0.219 3.951 4.170 0.000 0.000 0.248 464 I C 2.413 178.494 176.117 -0.059 0.000 1.115 464 I CA 0.914 62.184 61.300 -0.049 0.000 1.392 464 I CB -0.239 37.732 38.000 -0.048 0.000 1.065 464 I HN 0.154 nan 8.210 nan 0.000 0.418 465 E N 0.771 120.942 120.200 -0.049 0.000 2.106 465 E HA -0.149 4.201 4.350 0.000 0.000 0.192 465 E C 2.300 178.858 176.600 -0.070 0.000 0.984 465 E CA 1.149 57.513 56.400 -0.060 0.000 0.806 465 E CB -0.080 29.594 29.700 -0.042 0.000 0.750 465 E HN 0.539 nan 8.360 nan 0.000 0.458 466 I N 0.898 121.456 120.570 -0.019 0.000 2.179 466 I HA -0.279 3.891 4.170 0.000 0.000 0.242 466 I C 2.466 178.544 176.117 -0.066 0.000 1.088 466 I CA 0.882 62.212 61.300 0.050 0.000 1.357 466 I CB -0.261 37.788 38.000 0.082 0.000 1.051 466 I HN 0.054 nan 8.210 nan 0.000 0.409 467 L N 0.105 121.237 121.223 -0.151 0.000 2.042 467 L HA -0.242 4.098 4.340 0.000 0.000 0.210 467 L C 2.557 179.352 176.870 -0.124 0.000 1.076 467 L CA 1.334 56.068 54.840 -0.177 0.000 0.749 467 L CB -0.556 41.425 42.059 -0.129 0.000 0.893 467 L HN 0.279 nan 8.230 nan 0.000 0.432 468 L N -0.478 120.673 121.223 -0.119 0.000 2.017 468 L HA -0.245 4.095 4.340 0.000 0.000 0.208 468 L C 2.872 179.640 176.870 -0.169 0.000 1.073 468 L CA 1.479 56.247 54.840 -0.121 0.000 0.745 468 L CB -0.391 41.601 42.059 -0.113 0.000 0.894 468 L HN 0.255 nan 8.230 nan 0.000 0.432 469 R N -1.230 119.099 120.500 -0.285 0.000 2.093 469 R HA -0.134 4.206 4.340 0.000 0.000 0.224 469 R C 1.572 177.574 176.300 -0.496 0.000 1.101 469 R CA 1.305 57.111 56.100 -0.490 0.000 0.979 469 R CB 0.079 29.869 30.300 -0.851 0.000 0.877 469 R HN 0.278 nan 8.270 nan 0.000 0.441 470 Y N -1.816 118.474 120.300 -0.018 0.000 2.445 470 Y HA 0.376 4.926 4.550 0.000 0.000 0.247 470 Y C 1.826 177.738 175.900 0.020 0.000 1.129 470 Y CA 0.026 58.159 58.100 0.055 0.000 1.251 470 Y CB 0.492 38.969 38.460 0.028 0.000 1.176 470 Y HN 0.140 nan 8.280 nan 0.000 0.522 471 G N -0.228 108.600 108.800 0.045 0.000 2.509 471 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 471 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 471 G C 1.499 176.435 174.900 0.060 0.000 1.124 471 G CA 0.457 45.570 45.100 0.021 0.000 0.776 471 G HN 0.186 nan 8.290 nan 0.000 0.547 472 Q N 0.075 119.909 119.800 0.056 0.000 2.472 472 Q HA -0.028 4.312 4.340 0.000 0.000 0.208 472 Q C 0.461 176.481 176.000 0.034 0.000 0.958 472 Q CA -0.082 55.740 55.803 0.033 0.000 0.932 472 Q CB -0.244 28.497 28.738 0.004 0.000 1.007 472 Q HN 0.595 nan 8.270 nan 0.000 0.508 473 H N 2.346 121.416 119.070 -0.000 0.000 3.034 473 H HA -0.029 4.527 4.556 0.000 0.000 0.324 473 H C -1.486 173.827 175.328 -0.024 0.000 1.015 473 H CA -1.042 54.974 56.048 -0.053 0.000 1.429 473 H CB 1.216 30.960 29.762 -0.030 0.000 1.429 473 H HN -0.033 nan 8.280 nan 0.000 0.585 474 P HA -0.123 nan 4.420 nan 0.000 0.219 474 P C -0.018 177.360 177.300 0.130 0.000 1.146 474 P CA 1.406 64.484 63.100 -0.037 0.000 0.808 474 P CB 0.366 31.983 31.700 -0.138 0.000 0.779 475 N N -1.098 117.823 118.700 0.368 0.000 2.275 475 N HA 0.248 4.988 4.740 0.000 0.000 0.236 475 N C 0.043 175.668 175.510 0.192 0.000 1.154 475 N CA -0.171 53.026 53.050 0.246 0.000 0.866 475 N CB 0.353 38.962 38.487 0.203 0.000 1.093 475 N HN 0.136 nan 8.380 nan 0.000 0.515 476 I N 0.831 121.533 120.570 0.219 0.000 2.493 476 I HA 0.307 4.477 4.170 0.000 0.000 0.298 476 I C 0.099 176.308 176.117 0.153 0.000 0.998 476 I CA -1.120 60.289 61.300 0.182 0.000 1.137 476 I CB 2.216 40.297 38.000 0.135 0.000 1.310 476 I HN 0.027 nan 8.210 nan 0.000 0.445 477 I N 4.679 125.353 120.570 0.172 0.000 2.826 477 I HA -0.072 4.099 4.170 0.000 0.000 0.295 477 I C 0.017 176.185 176.117 0.085 0.000 1.213 477 I CA 0.893 62.275 61.300 0.136 0.000 1.436 477 I CB 0.491 38.592 38.000 0.168 0.000 1.348 477 I HN 0.584 nan 8.210 nan 0.000 0.570 478 T N 8.642 123.248 114.554 0.086 0.000 2.799 478 T HA 0.320 4.670 4.350 0.000 0.000 0.286 478 T C -0.271 174.463 174.700 0.056 0.000 0.973 478 T CA -0.476 61.662 62.100 0.063 0.000 1.035 478 T CB 1.158 70.070 68.868 0.074 0.000 0.932 478 T HN 0.414 nan 8.240 nan 0.000 0.469 479 L N 3.939 125.172 121.223 0.017 0.000 2.367 479 L HA 0.335 4.675 4.340 0.000 0.000 0.275 479 L C 1.008 177.872 176.870 -0.010 0.000 1.129 479 L CA 0.392 55.231 54.840 -0.003 0.000 0.839 479 L CB 0.422 42.460 42.059 -0.035 0.000 1.133 479 L HN 0.444 nan 8.230 nan 0.000 0.453 480 K N 2.130 122.513 120.400 -0.029 0.000 2.399 480 K HA 0.327 4.647 4.320 0.000 0.000 0.196 480 K C -0.463 176.077 176.600 -0.099 0.000 1.103 480 K CA 0.079 56.318 56.287 -0.081 0.000 0.986 480 K CB 0.463 32.849 32.500 -0.190 0.000 0.952 480 K HN 0.642 nan 8.250 nan 0.000 0.541 481 D N -0.874 119.478 120.400 -0.081 0.000 2.766 481 D HA 0.209 4.849 4.640 0.000 0.000 0.244 481 D C -1.767 174.470 176.300 -0.106 0.000 1.198 481 D CA -0.256 53.699 54.000 -0.075 0.000 0.739 481 D CB 1.777 42.631 40.800 0.089 0.000 1.379 481 D HN -0.286 nan 8.370 nan 0.000 0.437 482 V N 2.386 122.147 119.914 -0.256 0.000 2.808 482 V HA 0.604 4.724 4.120 0.000 0.000 0.308 482 V C -1.171 174.673 176.094 -0.416 0.000 1.099 482 V CA -0.579 61.605 62.300 -0.193 0.000 0.920 482 V CB 1.878 33.625 31.823 -0.127 0.000 1.014 482 V HN 0.521 nan 8.190 nan 0.000 0.425 483 Y N 1.303 121.624 120.300 0.036 0.000 2.576 483 Y HA 0.707 5.257 4.550 0.000 0.000 0.346 483 Y C -0.426 175.565 175.900 0.151 0.000 1.018 483 Y CA -0.870 57.270 58.100 0.066 0.000 1.050 483 Y CB 2.198 40.655 38.460 -0.005 0.000 1.280 483 Y HN 0.563 nan 8.280 nan 0.000 0.474 484 D N 1.391 121.963 120.400 0.286 0.000 2.736 484 D HA 0.125 4.765 4.640 0.000 0.000 0.243 484 D C -0.947 175.493 176.300 0.232 0.000 1.304 484 D CA -0.476 53.672 54.000 0.247 0.000 0.934 484 D CB 1.307 42.182 40.800 0.125 0.000 1.382 484 D HN 0.761 nan 8.370 nan 0.000 0.571 485 D N 2.675 123.251 120.400 0.293 0.000 2.388 485 D HA 0.238 4.878 4.640 0.000 0.000 0.221 485 D C 1.305 177.705 176.300 0.168 0.000 1.133 485 D CA 0.374 54.506 54.000 0.219 0.000 0.831 485 D CB 0.295 41.247 40.800 0.254 0.000 0.962 485 D HN 0.672 nan 8.370 nan 0.000 0.502 486 G N 1.396 110.273 108.800 0.128 0.000 3.586 486 G HA2 -0.393 3.567 3.960 0.000 0.000 0.212 486 G HA3 -0.393 3.567 3.960 0.000 0.000 0.212 486 G C 1.235 176.148 174.900 0.022 0.000 1.411 486 G CA 0.264 45.404 45.100 0.066 0.000 0.898 486 G HN 0.406 nan 8.290 nan 0.000 0.575 487 K N -0.451 119.964 120.400 0.024 0.000 2.128 487 K HA 0.313 4.633 4.320 0.000 0.000 0.202 487 K C 0.308 176.681 176.600 -0.379 0.000 1.050 487 K CA 0.870 57.050 56.287 -0.179 0.000 0.966 487 K CB 0.188 32.592 32.500 -0.161 0.000 0.759 487 K HN 0.446 nan 8.250 nan 0.000 0.454 488 Y N -0.005 120.317 120.300 0.036 0.000 2.446 488 Y HA 0.339 4.889 4.550 0.000 0.000 0.345 488 Y C -0.289 175.575 175.900 -0.060 0.000 0.984 488 Y CA -1.308 56.730 58.100 -0.104 0.000 1.058 488 Y CB 1.636 39.905 38.460 -0.319 0.000 1.220 488 Y HN -0.359 nan 8.280 nan 0.000 0.455 489 V N 3.198 123.109 119.914 -0.004 0.000 2.481 489 V HA 0.258 4.378 4.120 0.000 0.000 0.286 489 V C -1.141 174.866 176.094 -0.146 0.000 1.042 489 V CA -0.930 61.392 62.300 0.036 0.000 0.928 489 V CB 0.653 32.476 31.823 -0.000 0.000 0.986 489 V HN 0.547 nan 8.190 nan 0.000 0.462 490 Y N 3.062 123.318 120.300 -0.074 0.000 2.345 490 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 490 Y C -0.013 175.768 175.900 -0.199 0.000 0.959 490 Y CA -0.916 57.024 58.100 -0.266 0.000 1.204 490 Y CB 1.699 39.797 38.460 -0.604 0.000 1.135 490 Y HN 0.318 nan 8.280 nan 0.000 0.477 491 V N 5.322 125.187 119.914 -0.081 0.000 2.304 491 V HA 0.282 4.402 4.120 0.000 0.000 0.269 491 V C -0.175 175.879 176.094 -0.066 0.000 1.036 491 V CA -0.854 61.413 62.300 -0.056 0.000 0.840 491 V CB 0.788 32.585 31.823 -0.043 0.000 1.036 491 V HN 0.498 nan 8.190 nan 0.000 0.466 492 V N 5.401 125.273 119.914 -0.070 0.000 2.432 492 V HA 0.566 4.686 4.120 0.000 0.000 0.275 492 V C 0.639 176.731 176.094 -0.003 0.000 1.043 492 V CA -0.044 62.215 62.300 -0.068 0.000 0.925 492 V CB 1.322 33.041 31.823 -0.173 0.000 0.985 492 V HN 0.996 nan 8.190 nan 0.000 0.466 493 T N 0.952 115.559 114.554 0.088 0.000 2.864 493 T HA 0.578 4.928 4.350 0.000 0.000 0.289 493 T C -0.307 174.559 174.700 0.277 0.000 1.082 493 T CA -0.953 61.228 62.100 0.136 0.000 1.009 493 T CB 1.714 70.647 68.868 0.108 0.000 1.234 493 T HN 0.792 nan 8.240 nan 0.000 0.526 494 E N 0.602 120.957 120.200 0.259 0.000 2.437 494 E HA 0.291 4.641 4.350 0.000 0.000 0.263 494 E C -0.467 176.238 176.600 0.175 0.000 1.030 494 E CA -0.805 55.750 56.400 0.257 0.000 0.934 494 E CB 0.484 30.289 29.700 0.174 0.000 0.943 494 E HN 0.518 nan 8.360 nan 0.000 0.444 498 G N 0.936 109.790 108.800 0.090 0.000 3.159 498 G HA2 0.464 4.424 3.960 0.000 0.000 0.232 498 G HA3 0.464 4.424 3.960 0.000 0.000 0.232 498 G C 0.673 175.668 174.900 0.158 0.000 1.116 498 G CA 0.402 45.565 45.100 0.106 0.000 0.767 498 G HN 0.425 nan 8.290 nan 0.000 0.547 499 G N 0.130 109.008 108.800 0.130 0.000 2.642 499 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 499 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 499 G C -0.335 174.631 174.900 0.110 0.000 1.338 499 G CA -0.113 45.051 45.100 0.107 0.000 0.883 499 G HN 0.505 nan 8.290 nan 0.000 0.570 500 E N -0.390 119.848 120.200 0.063 0.000 2.313 500 E HA 0.394 4.744 4.350 0.000 0.000 0.276 500 E C 1.681 178.271 176.600 -0.017 0.000 1.031 500 E CA -0.097 56.302 56.400 -0.002 0.000 0.857 500 E CB 1.191 30.883 29.700 -0.013 0.000 1.040 500 E HN 0.644 nan 8.360 nan 0.000 0.408 501 L N 5.461 126.569 121.223 -0.191 0.000 2.017 501 L HA -0.167 4.173 4.340 0.000 0.000 0.208 501 L C 2.079 178.876 176.870 -0.121 0.000 1.073 501 L CA 1.257 55.896 54.840 -0.335 0.000 0.745 501 L CB -0.252 41.445 42.059 -0.604 0.000 0.894 501 L HN 0.654 nan 8.230 nan 0.000 0.432 502 L N 0.072 121.217 121.223 -0.130 0.000 2.056 502 L HA -0.219 4.121 4.340 0.000 0.000 0.207 502 L C 2.017 178.830 176.870 -0.094 0.000 1.078 502 L CA 2.266 57.032 54.840 -0.122 0.000 0.749 502 L CB -0.828 41.165 42.059 -0.109 0.000 0.901 502 L HN 0.419 nan 8.230 nan 0.000 0.433 503 D N -1.002 119.367 120.400 -0.051 0.000 2.117 503 D HA -0.184 4.456 4.640 0.000 0.000 0.197 503 D C 2.055 178.345 176.300 -0.017 0.000 0.987 503 D CA 1.076 55.059 54.000 -0.028 0.000 0.829 503 D CB 0.130 40.931 40.800 0.001 0.000 0.961 503 D HN 0.126 nan 8.370 nan 0.000 0.460 504 K N 0.157 120.575 120.400 0.029 0.000 2.057 504 K HA -0.099 4.221 4.320 0.000 0.000 0.207 504 K C 2.335 178.925 176.600 -0.017 0.000 1.049 504 K CA 0.684 57.003 56.287 0.053 0.000 0.931 504 K CB -0.427 32.178 32.500 0.175 0.000 0.714 504 K HN 0.370 nan 8.250 nan 0.000 0.440 505 I N 1.059 121.574 120.570 -0.091 0.000 2.315 505 I HA -0.242 3.928 4.170 0.000 0.000 0.248 505 I C 2.186 178.086 176.117 -0.362 0.000 1.117 505 I CA 0.851 61.935 61.300 -0.361 0.000 1.404 505 I CB -0.177 37.478 38.000 -0.576 0.000 1.071 505 I HN 0.054 nan 8.210 nan 0.000 0.419 506 L N 0.104 121.189 121.223 -0.229 0.000 2.201 506 L HA -0.137 4.203 4.340 0.000 0.000 0.212 506 L C 2.218 179.024 176.870 -0.107 0.000 1.105 506 L CA 1.105 55.842 54.840 -0.171 0.000 0.775 506 L CB -0.449 41.536 42.059 -0.124 0.000 0.913 506 L HN 0.194 nan 8.230 nan 0.000 0.440 507 R N -0.419 120.038 120.500 -0.071 0.000 2.310 507 R HA 0.049 4.389 4.340 0.000 0.000 0.202 507 R C 0.200 176.493 176.300 -0.011 0.000 0.933 507 R CA 0.005 56.086 56.100 -0.032 0.000 1.054 507 R CB 0.145 30.439 30.300 -0.010 0.000 0.985 507 R HN 0.408 nan 8.270 nan 0.000 0.489 508 Q N 0.749 120.542 119.800 -0.012 0.000 2.406 508 Q HA 0.108 4.448 4.340 0.000 0.000 0.242 508 Q C 0.193 176.228 176.000 0.059 0.000 1.036 508 Q CA -0.074 55.770 55.803 0.068 0.000 0.904 508 Q CB 1.333 30.151 28.738 0.133 0.000 1.244 508 Q HN 0.000 nan 8.270 nan 0.000 0.478 509 K N 1.100 121.502 120.400 0.003 0.000 2.362 509 K HA -0.076 4.244 4.320 0.000 0.000 0.200 509 K C 0.181 176.545 176.600 -0.393 0.000 1.046 509 K CA 1.054 57.210 56.287 -0.218 0.000 0.952 509 K CB 0.296 32.594 32.500 -0.337 0.000 0.753 509 K HN 0.437 nan 8.250 nan 0.000 0.466 510 F N -0.620 119.396 119.950 0.110 0.000 2.684 510 F HA 0.206 4.733 4.527 0.000 0.000 0.298 510 F C 0.284 176.171 175.800 0.145 0.000 1.120 510 F CA -1.015 57.052 58.000 0.111 0.000 1.332 510 F CB 0.027 39.074 39.000 0.078 0.000 0.986 510 F HN -0.152 nan 8.300 nan 0.000 0.524 511 F N 1.851 121.857 119.950 0.093 0.000 2.563 511 F HA 0.285 4.812 4.527 0.000 0.000 0.363 511 F C 0.847 176.684 175.800 0.062 0.000 1.123 511 F CA -0.476 57.566 58.000 0.071 0.000 1.307 511 F CB 0.539 39.560 39.000 0.035 0.000 1.115 511 F HN 0.024 nan 8.300 nan 0.000 0.592 512 S N 3.309 118.747 115.700 -0.436 0.000 2.638 512 S HA 0.362 4.832 4.470 0.000 0.000 0.302 512 S C 0.649 175.067 174.600 -0.304 0.000 1.096 512 S CA -0.772 57.270 58.200 -0.263 0.000 0.953 512 S CB 1.674 64.737 63.200 -0.229 0.000 1.107 512 S HN 0.773 nan 8.310 nan 0.000 0.503 513 E N 0.543 120.684 120.200 -0.098 0.000 2.097 513 E HA -0.219 4.131 4.350 0.000 0.000 0.196 513 E C 2.109 178.654 176.600 -0.092 0.000 1.000 513 E CA 1.158 57.598 56.400 0.068 0.000 0.804 513 E CB -0.125 29.676 29.700 0.168 0.000 0.740 513 E HN 0.640 nan 8.360 nan 0.000 0.454 514 R N 0.894 121.281 120.500 -0.189 0.000 2.081 514 R HA -0.179 4.161 4.340 0.000 0.000 0.235 514 R C 1.919 178.074 176.300 -0.242 0.000 1.131 514 R CA 1.621 57.603 56.100 -0.196 0.000 0.960 514 R CB 0.044 30.284 30.300 -0.101 0.000 0.856 514 R HN 0.179 nan 8.270 nan 0.000 0.436 515 E N -0.260 119.729 120.200 -0.352 0.000 2.106 515 E HA -0.148 4.202 4.350 0.000 0.000 0.192 515 E C 1.942 178.414 176.600 -0.213 0.000 0.984 515 E CA 0.994 57.163 56.400 -0.385 0.000 0.806 515 E CB -0.071 29.181 29.700 -0.746 0.000 0.750 515 E HN 0.441 nan 8.360 nan 0.000 0.458 516 A N 0.948 123.668 122.820 -0.167 0.000 1.883 516 A HA -0.239 4.081 4.320 0.000 0.000 0.217 516 A C 2.282 179.999 177.584 0.221 0.000 1.186 516 A CA 1.881 54.109 52.037 0.320 0.000 0.624 516 A CB -0.746 18.573 19.000 0.530 0.000 0.822 516 A HN 0.229 nan 8.150 nan 0.000 0.444 517 S N -0.517 115.073 115.700 -0.183 0.000 2.368 517 S HA -0.065 4.405 4.470 0.000 0.000 0.225 517 S C 2.178 176.693 174.600 -0.142 0.000 1.030 517 S CA 1.630 59.527 58.200 -0.504 0.000 0.999 517 S CB -0.499 62.044 63.200 -1.095 0.000 0.844 517 S HN 0.840 nan 8.310 nan 0.000 0.459 518 A N 0.650 123.377 122.820 -0.155 0.000 1.902 518 A HA -0.012 4.308 4.320 0.000 0.000 0.217 518 A C 2.337 179.957 177.584 0.061 0.000 1.181 518 A CA 1.795 53.762 52.037 -0.117 0.000 0.623 518 A CB -0.988 17.890 19.000 -0.203 0.000 0.818 518 A HN 0.451 nan 8.150 nan 0.000 0.443 519 V N -0.478 119.499 119.914 0.105 0.000 2.307 519 V HA -0.205 3.915 4.120 0.000 0.000 0.245 519 V C 2.464 178.635 176.094 0.128 0.000 1.045 519 V CA 1.896 64.281 62.300 0.142 0.000 1.024 519 V CB -0.712 31.235 31.823 0.207 0.000 0.651 519 V HN 0.557 nan 8.190 nan 0.000 0.449 520 L N -0.435 120.894 121.223 0.175 0.000 2.083 520 L HA -0.154 4.186 4.340 0.000 0.000 0.209 520 L C 2.125 179.087 176.870 0.152 0.000 1.083 520 L CA 1.906 56.850 54.840 0.173 0.000 0.752 520 L CB -0.905 41.333 42.059 0.299 0.000 0.899 520 L HN 0.388 nan 8.230 nan 0.000 0.433 521 F N -0.178 119.792 119.950 0.032 0.000 2.102 521 F HA -0.235 4.292 4.527 0.000 0.000 0.298 521 F C 2.266 178.068 175.800 0.002 0.000 1.105 521 F CA 2.246 60.250 58.000 0.006 0.000 1.239 521 F CB -0.764 38.203 39.000 -0.056 0.000 0.991 521 F HN 0.052 nan 8.300 nan 0.000 0.474 522 T N 1.378 115.916 114.554 -0.027 0.000 2.777 522 T HA -0.127 4.223 4.350 0.000 0.000 0.266 522 T C 2.114 176.732 174.700 -0.137 0.000 1.040 522 T CA 1.921 63.952 62.100 -0.116 0.000 1.141 522 T CB -0.415 68.475 68.868 0.038 0.000 0.868 522 T HN 0.274 nan 8.240 nan 0.000 0.444 523 I N 1.035 121.553 120.570 -0.086 0.000 2.252 523 I HA -0.132 4.038 4.170 0.000 0.000 0.245 523 I C 2.644 178.679 176.117 -0.137 0.000 1.102 523 I CA 1.073 62.313 61.300 -0.101 0.000 1.385 523 I CB -0.526 37.426 38.000 -0.080 0.000 1.064 523 I HN 0.211 nan 8.210 nan 0.000 0.414 524 T N 0.311 114.787 114.554 -0.129 0.000 2.904 524 T HA -0.093 4.257 4.350 0.000 0.000 0.267 524 T C 1.978 176.571 174.700 -0.180 0.000 1.059 524 T CA 0.753 62.778 62.100 -0.125 0.000 1.137 524 T CB -0.054 68.788 68.868 -0.043 0.000 0.879 524 T HN 0.109 nan 8.240 nan 0.000 0.467 525 K N 1.147 121.368 120.400 -0.299 0.000 2.063 525 K HA -0.070 4.250 4.320 0.000 0.000 0.208 525 K C 2.440 178.962 176.600 -0.131 0.000 1.048 525 K CA 1.384 57.500 56.287 -0.285 0.000 0.928 525 K CB -0.784 31.411 32.500 -0.508 0.000 0.713 525 K HN 0.345 nan 8.250 nan 0.000 0.442 526 T N 0.948 115.406 114.554 -0.159 0.000 2.777 526 T HA -0.080 4.270 4.350 0.000 0.000 0.266 526 T C 2.034 176.613 174.700 -0.201 0.000 1.040 526 T CA 1.182 63.130 62.100 -0.253 0.000 1.141 526 T CB -0.147 68.548 68.868 -0.288 0.000 0.868 526 T HN -0.071 nan 8.240 nan 0.000 0.444 527 V N 1.417 121.195 119.914 -0.225 0.000 2.548 527 V HA -0.110 4.010 4.120 0.000 0.000 0.249 527 V C 2.550 178.392 176.094 -0.421 0.000 1.055 527 V CA 1.504 63.584 62.300 -0.366 0.000 1.065 527 V CB -0.525 31.065 31.823 -0.387 0.000 0.681 527 V HN 0.542 nan 8.190 nan 0.000 0.462 528 E N -0.347 119.728 120.200 -0.210 0.000 2.077 528 E HA -0.286 4.064 4.350 0.000 0.000 0.193 528 E C 2.209 178.797 176.600 -0.019 0.000 0.989 528 E CA 1.737 58.084 56.400 -0.088 0.000 0.800 528 E CB -0.254 29.436 29.700 -0.017 0.000 0.746 528 E HN 0.674 nan 8.360 nan 0.000 0.452 529 Y N 1.328 121.566 120.300 -0.105 0.000 2.097 529 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 529 Y C 2.024 177.861 175.900 -0.106 0.000 1.152 529 Y CA 1.835 59.900 58.100 -0.059 0.000 1.136 529 Y CB -0.474 37.976 38.460 -0.016 0.000 0.975 529 Y HN 0.026 nan 8.280 nan 0.000 0.498 530 L N -0.797 120.243 121.223 -0.305 0.000 1.994 530 L HA -0.298 4.042 4.340 0.000 0.000 0.208 530 L C 2.535 179.284 176.870 -0.201 0.000 1.071 530 L CA 1.997 56.604 54.840 -0.390 0.000 0.745 530 L CB -0.863 41.088 42.059 -0.180 0.000 0.892 530 L HN 0.366 nan 8.230 nan 0.000 0.431 531 H N -0.866 118.103 119.070 -0.168 0.000 2.353 531 H HA -0.139 4.417 4.556 0.000 0.000 0.300 531 H C 2.293 177.547 175.328 -0.123 0.000 1.090 531 H CA 0.660 56.638 56.048 -0.116 0.000 1.327 531 H CB 0.040 29.763 29.762 -0.065 0.000 1.383 531 H HN 0.419 nan 8.280 nan 0.000 0.508 532 A N 0.847 123.662 122.820 -0.008 0.000 2.019 532 A HA -0.158 4.162 4.320 0.000 0.000 0.219 532 A C 1.983 179.509 177.584 -0.097 0.000 1.164 532 A CA 1.236 53.250 52.037 -0.038 0.000 0.644 532 A CB -0.028 18.960 19.000 -0.021 0.000 0.805 532 A HN 0.348 nan 8.150 nan 0.000 0.449 533 Q N -1.494 118.173 119.800 -0.222 0.000 2.360 533 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 533 Q C 1.048 176.988 176.000 -0.101 0.000 0.915 533 Q CA 0.702 56.390 55.803 -0.191 0.000 0.943 533 Q CB 0.248 28.753 28.738 -0.388 0.000 1.064 533 Q HN 0.981 nan 8.270 nan 0.000 0.511 534 G N 0.306 109.057 108.800 -0.082 0.000 2.132 534 G HA2 -0.222 3.738 3.960 0.000 0.000 0.234 534 G HA3 -0.222 3.738 3.960 0.000 0.000 0.234 534 G C -0.048 174.825 174.900 -0.044 0.000 0.989 534 G CA 0.170 45.245 45.100 -0.042 0.000 0.676 534 G HN 0.200 nan 8.290 nan 0.000 0.522 535 V N 1.177 121.042 119.914 -0.081 0.000 2.417 535 V HA 0.693 4.813 4.120 0.000 0.000 0.291 535 V C 0.703 176.840 176.094 0.072 0.000 1.024 535 V CA -0.352 61.924 62.300 -0.039 0.000 0.861 535 V CB 1.703 33.423 31.823 -0.171 0.000 0.985 535 V HN 1.001 nan 8.190 nan 0.000 0.436 536 V N 1.615 121.575 119.914 0.076 0.000 2.581 536 V HA 0.522 4.642 4.120 0.000 0.000 0.303 536 V C 0.886 177.062 176.094 0.136 0.000 1.041 536 V CA -0.384 61.987 62.300 0.119 0.000 0.907 536 V CB 1.586 33.406 31.823 -0.005 0.000 0.994 536 V HN 0.870 nan 8.190 nan 0.000 0.442 537 H N 3.650 122.747 119.070 0.045 0.000 2.370 537 H HA 0.182 4.738 4.556 0.000 0.000 0.304 537 H C 1.437 176.745 175.328 -0.033 0.000 1.055 537 H CA 1.713 57.718 56.048 -0.070 0.000 1.373 537 H CB 0.384 30.018 29.762 -0.213 0.000 1.423 537 H HN 0.874 nan 8.280 nan 0.000 0.533 538 R N -0.372 120.243 120.500 0.191 0.000 3.922 538 R HA -0.190 4.150 4.340 0.000 0.000 0.447 538 R C -0.564 175.792 176.300 0.092 0.000 1.035 538 R CA 1.210 57.373 56.100 0.105 0.000 1.289 538 R CB -1.557 28.789 30.300 0.077 0.000 1.906 538 R HN 0.347 nan 8.270 nan 0.000 0.540 539 D N -0.278 120.283 120.400 0.268 0.000 3.007 539 D HA 0.120 4.760 4.640 0.000 0.000 0.363 539 D C -0.623 175.668 176.300 -0.015 0.000 1.474 539 D CA -0.332 53.717 54.000 0.082 0.000 0.767 539 D CB 0.418 41.279 40.800 0.102 0.000 1.227 539 D HN 0.009 nan 8.370 nan 0.000 0.471 540 L N 1.829 122.955 121.223 -0.162 0.000 2.919 540 L HA 0.207 4.547 4.340 0.000 0.000 0.242 540 L C 0.564 177.237 176.870 -0.329 0.000 1.366 540 L CA 0.129 54.713 54.840 -0.427 0.000 1.212 540 L CB -1.126 40.724 42.059 -0.350 0.000 1.604 540 L HN 0.105 nan 8.230 nan 0.000 0.433 541 K N -1.016 119.102 120.400 -0.469 0.000 2.219 541 K HA 0.245 4.565 4.320 0.000 0.000 0.258 541 K C -1.865 174.547 176.600 -0.313 0.000 1.008 541 K CA -1.339 54.584 56.287 -0.607 0.000 0.928 541 K CB -0.002 31.857 32.500 -1.069 0.000 0.983 541 K HN -0.106 nan 8.250 nan 0.000 0.484 542 P HA -0.265 nan 4.420 nan 0.000 0.216 542 P C 1.253 178.470 177.300 -0.137 0.000 1.154 542 P CA 1.959 64.971 63.100 -0.146 0.000 0.865 542 P CB -0.022 31.622 31.700 -0.093 0.000 0.789 543 S N -2.175 113.448 115.700 -0.128 0.000 2.500 543 S HA -0.073 4.397 4.470 0.000 0.000 0.239 543 S C 1.413 175.966 174.600 -0.079 0.000 0.989 543 S CA 0.908 59.057 58.200 -0.085 0.000 0.951 543 S CB -0.929 62.233 63.200 -0.064 0.000 0.759 543 S HN 0.108 nan 8.310 nan 0.000 0.523 544 N N 0.755 119.385 118.700 -0.116 0.000 2.214 544 N HA 0.389 5.129 4.740 0.000 0.000 0.214 544 N C -0.675 174.766 175.510 -0.114 0.000 1.132 544 N CA 0.050 53.049 53.050 -0.086 0.000 0.856 544 N CB 0.478 38.917 38.487 -0.081 0.000 1.020 544 N HN 0.494 nan 8.380 nan 0.000 0.509 545 I N 1.692 122.176 120.570 -0.143 0.000 2.382 545 I HA 0.348 4.518 4.170 0.000 0.000 0.285 545 I C -0.552 175.458 176.117 -0.179 0.000 1.007 545 I CA -0.407 60.796 61.300 -0.163 0.000 1.142 545 I CB 1.124 39.006 38.000 -0.196 0.000 1.289 545 I HN -0.311 nan 8.210 nan 0.000 0.453 546 L N 5.404 126.534 121.223 -0.156 0.000 2.327 546 L HA 0.552 4.892 4.340 0.000 0.000 0.258 546 L C -1.310 175.472 176.870 -0.146 0.000 1.024 546 L CA -1.033 53.731 54.840 -0.127 0.000 0.825 546 L CB 1.915 43.967 42.059 -0.012 0.000 1.386 546 L HN 0.271 nan 8.230 nan 0.000 0.417 547 Y N -0.259 120.051 120.300 0.017 0.000 2.330 547 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 547 Y C 0.673 176.588 175.900 0.025 0.000 1.036 547 Y CA -0.335 57.777 58.100 0.020 0.000 1.125 547 Y CB 1.893 40.361 38.460 0.015 0.000 1.194 547 Y HN 0.220 nan 8.280 nan 0.000 0.469 548 V N 2.339 122.376 119.914 0.206 0.000 2.871 548 V HA -0.043 4.077 4.120 0.000 0.000 0.256 548 V C -0.157 175.991 176.094 0.089 0.000 1.082 548 V CA 1.984 64.357 62.300 0.122 0.000 1.105 548 V CB -0.480 31.402 31.823 0.099 0.000 0.713 548 V HN 0.987 nan 8.190 nan 0.000 0.473 549 D N -2.270 118.180 120.400 0.084 0.000 2.825 549 D HA 0.205 4.845 4.640 0.000 0.000 0.327 549 D C -0.124 176.157 176.300 -0.031 0.000 1.277 549 D CA -0.551 53.463 54.000 0.024 0.000 0.950 549 D CB 0.424 41.229 40.800 0.008 0.000 1.438 549 D HN 0.043 nan 8.370 nan 0.000 0.526 550 E N -0.620 119.543 120.200 -0.060 0.000 2.437 550 E HA 0.122 4.472 4.350 0.000 0.000 0.195 550 E C 0.759 177.280 176.600 -0.132 0.000 1.029 550 E CA 0.083 56.415 56.400 -0.114 0.000 0.948 550 E CB 0.265 29.925 29.700 -0.067 0.000 1.082 550 E HN 0.447 nan 8.360 nan 0.000 0.456 551 S N -0.331 115.299 115.700 -0.117 0.000 2.423 551 S HA -0.039 4.431 4.470 0.000 0.000 0.231 551 S C 1.894 176.413 174.600 -0.135 0.000 1.014 551 S CA 0.708 58.851 58.200 -0.094 0.000 0.965 551 S CB -0.190 62.977 63.200 -0.054 0.000 0.785 551 S HN 0.399 nan 8.310 nan 0.000 0.495 552 G N 1.732 110.377 108.800 -0.259 0.000 2.184 552 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 552 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 552 G C -0.129 174.698 174.900 -0.122 0.000 0.975 552 G CA 0.341 45.264 45.100 -0.296 0.000 0.642 552 G HN 0.982 nan 8.290 nan 0.000 0.536 553 N N -0.172 118.497 118.700 -0.052 0.000 2.478 553 N HA 0.698 5.438 4.740 0.000 0.000 0.275 553 N C -1.114 174.451 175.510 0.092 0.000 1.221 553 N CA -1.682 51.379 53.050 0.017 0.000 0.979 553 N CB 1.166 39.651 38.487 -0.003 0.000 1.202 553 N HN 0.045 nan 8.380 nan 0.000 0.564 554 P HA -0.051 nan 4.420 nan 0.000 0.224 554 P C 0.105 177.464 177.300 0.099 0.000 1.157 554 P CA 1.142 64.306 63.100 0.107 0.000 0.799 554 P CB 0.129 31.867 31.700 0.064 0.000 0.809 555 E N 0.503 120.745 120.200 0.070 0.000 2.409 555 E HA -0.060 4.290 4.350 0.000 0.000 0.198 555 E C 1.630 178.281 176.600 0.086 0.000 1.024 555 E CA 1.128 57.563 56.400 0.059 0.000 0.861 555 E CB -0.407 29.312 29.700 0.031 0.000 0.788 555 E HN 0.369 nan 8.360 nan 0.000 0.521 556 S N 0.412 116.190 115.700 0.130 0.000 2.575 556 S HA 0.112 4.583 4.470 0.000 0.000 0.215 556 S C 0.841 175.583 174.600 0.236 0.000 0.966 556 S CA -0.427 57.874 58.200 0.170 0.000 0.911 556 S CB -0.256 63.041 63.200 0.161 0.000 0.780 556 S HN 0.047 nan 8.310 nan 0.000 0.514 557 I N 2.933 123.615 120.570 0.187 0.000 2.588 557 I HA 0.298 4.468 4.170 0.000 0.000 0.283 557 I C 0.322 176.466 176.117 0.044 0.000 1.119 557 I CA -0.187 61.145 61.300 0.053 0.000 1.419 557 I CB 0.465 38.463 38.000 -0.003 0.000 1.394 557 I HN 0.064 nan 8.210 nan 0.000 0.562 558 R N 6.764 127.269 120.500 0.008 0.000 2.532 558 R HA 0.535 4.875 4.340 0.000 0.000 0.297 558 R C -0.927 175.389 176.300 0.027 0.000 0.984 558 R CA -0.843 55.288 56.100 0.053 0.000 0.884 558 R CB 1.772 32.123 30.300 0.084 0.000 1.182 558 R HN 0.550 nan 8.270 nan 0.000 0.442 559 I N 2.766 123.375 120.570 0.065 0.000 2.416 559 I HA 0.212 4.382 4.170 0.000 0.000 0.288 559 I C 0.344 176.600 176.117 0.232 0.000 1.051 559 I CA -0.125 61.209 61.300 0.057 0.000 1.375 559 I CB 0.622 38.642 38.000 0.034 0.000 1.407 559 I HN 0.369 nan 8.210 nan 0.000 0.516 560 C N 3.752 123.145 119.300 0.154 0.000 2.871 560 C HA 0.383 4.843 4.460 0.000 0.000 0.351 560 C C 0.146 175.264 174.990 0.212 0.000 1.338 560 C CA -0.322 58.842 59.018 0.244 0.000 1.686 560 C CB 1.308 29.130 27.740 0.136 0.000 2.135 560 C HN 0.896 nan 8.230 nan 0.000 0.476 561 D N -0.116 120.421 120.400 0.228 0.000 3.278 561 D HA -0.170 4.470 4.640 0.000 0.000 0.233 561 D C -0.483 175.792 176.300 -0.042 0.000 1.149 561 D CA 0.436 54.518 54.000 0.135 0.000 0.957 561 D CB -0.792 40.074 40.800 0.109 0.000 0.913 561 D HN 0.502 nan 8.370 nan 0.000 0.409 562 F N 0.074 119.970 119.950 -0.090 0.000 2.660 562 F HA 0.335 4.862 4.527 0.000 0.000 0.297 562 F C 2.296 177.986 175.800 -0.182 0.000 1.132 562 F CA 0.247 58.111 58.000 -0.227 0.000 1.372 562 F CB 0.474 39.405 39.000 -0.115 0.000 1.003 562 F HN 0.354 nan 8.300 nan 0.000 0.524 563 G N -0.814 107.949 108.800 -0.062 0.000 2.559 563 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 563 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 563 G C 1.120 175.730 174.900 -0.482 0.000 1.126 563 G CA 0.585 45.540 45.100 -0.242 0.000 0.778 563 G HN 0.389 nan 8.290 nan 0.000 0.543 564 F N 0.592 120.475 119.950 -0.111 0.000 2.682 564 F HA 0.543 5.070 4.527 0.000 0.000 0.308 564 F C 1.583 177.323 175.800 -0.100 0.000 1.093 564 F CA -0.677 57.268 58.000 -0.092 0.000 1.244 564 F CB 0.485 39.441 39.000 -0.074 0.000 1.052 564 F HN 0.134 nan 8.300 nan 0.000 0.573 565 A N 1.177 123.992 122.820 -0.008 0.000 2.366 565 A HA 0.488 4.808 4.320 0.000 0.000 0.249 565 A C -0.018 177.598 177.584 0.053 0.000 1.084 565 A CA -0.117 51.927 52.037 0.011 0.000 0.794 565 A CB 0.474 19.527 19.000 0.089 0.000 1.034 565 A HN 0.267 nan 8.150 nan 0.000 0.491 566 K N 0.418 120.854 120.400 0.059 0.000 2.468 566 K HA 0.335 4.655 4.320 0.000 0.000 0.252 566 K C -1.007 175.621 176.600 0.046 0.000 0.932 566 K CA -0.371 55.943 56.287 0.045 0.000 0.794 566 K CB 1.474 33.994 32.500 0.033 0.000 1.241 566 K HN 0.835 nan 8.250 nan 0.000 0.428 567 Q N 2.782 122.611 119.800 0.047 0.000 2.256 567 Q HA 0.216 4.556 4.340 0.000 0.000 0.254 567 Q C -0.611 175.405 176.000 0.026 0.000 0.916 567 Q CA -0.933 54.899 55.803 0.049 0.000 0.932 567 Q CB 1.470 30.255 28.738 0.078 0.000 1.207 567 Q HN 0.443 nan 8.270 nan 0.000 0.426 568 L N 3.893 125.125 121.223 0.014 0.000 2.455 568 L HA 0.120 4.460 4.340 0.000 0.000 0.272 568 L C -0.675 176.201 176.870 0.011 0.000 1.174 568 L CA 0.884 55.724 54.840 0.000 0.000 0.869 568 L CB 0.218 42.270 42.059 -0.012 0.000 1.130 568 L HN 0.547 nan 8.230 nan 0.000 0.474 569 R N 4.134 124.634 120.500 0.001 0.000 2.771 569 R HA 0.832 5.172 4.340 0.000 0.000 0.274 569 R C -0.587 175.708 176.300 -0.008 0.000 0.987 569 R CA -0.655 55.450 56.100 0.009 0.000 0.908 569 R CB 1.140 31.448 30.300 0.013 0.000 1.213 569 R HN 0.749 nan 8.270 nan 0.000 0.468 570 A N 0.858 123.680 122.820 0.004 0.000 2.260 570 A HA 0.103 4.423 4.320 0.000 0.000 0.278 570 A C 0.980 178.558 177.584 -0.010 0.000 1.269 570 A CA -0.163 51.863 52.037 -0.019 0.000 0.824 570 A CB 0.118 19.131 19.000 0.022 0.000 1.238 570 A HN 0.888 nan 8.150 nan 0.000 0.507 571 E N 0.090 120.296 120.200 0.009 0.000 2.051 571 E HA -0.210 4.140 4.350 0.000 0.000 0.192 571 E C 1.567 178.207 176.600 0.067 0.000 0.991 571 E CA 1.813 58.253 56.400 0.067 0.000 0.799 571 E CB -0.339 29.500 29.700 0.232 0.000 0.748 571 E HN 0.810 nan 8.360 nan 0.000 0.449 572 N N -1.181 117.563 118.700 0.073 0.000 2.515 572 N HA -0.002 4.738 4.740 0.000 0.000 0.191 572 N C 1.102 176.636 175.510 0.040 0.000 1.182 572 N CA 0.910 53.994 53.050 0.056 0.000 0.879 572 N CB 0.329 38.852 38.487 0.060 0.000 0.984 572 N HN 0.159 nan 8.380 nan 0.000 0.453 573 G N -0.081 108.739 108.800 0.034 0.000 2.176 573 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 573 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 573 G C -0.024 174.893 174.900 0.027 0.000 0.979 573 G CA 0.070 45.184 45.100 0.023 0.000 0.641 573 G HN 0.300 nan 8.290 nan 0.000 0.530 574 L N 0.938 122.184 121.223 0.038 0.000 2.485 574 L HA 0.334 4.674 4.340 0.000 0.000 0.275 574 L C 1.703 178.600 176.870 0.045 0.000 1.207 574 L CA -0.453 54.413 54.840 0.042 0.000 0.855 574 L CB 0.439 42.533 42.059 0.060 0.000 1.114 574 L HN 0.208 nan 8.230 nan 0.000 0.485 578 P HA 0.107 nan 4.420 nan 0.000 0.234 578 P C 1.665 178.974 177.300 0.016 0.000 1.167 578 P CA 0.688 63.788 63.100 0.000 0.000 0.763 578 P CB -0.684 31.006 31.700 -0.016 0.000 0.835 579 C N -3.321 116.009 119.300 0.049 0.000 2.538 579 C HA 0.121 4.581 4.460 0.000 0.000 0.281 579 C C 1.935 176.986 174.990 0.103 0.000 1.320 579 C CA -0.670 58.387 59.018 0.065 0.000 1.714 579 C CB -2.067 25.718 27.740 0.076 0.000 2.095 579 C HN 0.105 nan 8.230 nan 0.000 0.497 580 Y N 3.581 123.884 120.300 0.005 0.000 2.643 580 Y HA 0.133 4.683 4.550 0.000 0.000 0.353 580 Y C 0.633 176.534 175.900 0.001 0.000 1.257 580 Y CA 0.205 58.309 58.100 0.008 0.000 1.779 580 Y CB -0.030 38.436 38.460 0.010 0.000 1.495 580 Y HN 0.389 nan 8.280 nan 0.000 0.466 581 T N 3.419 117.816 114.554 -0.261 0.000 3.145 581 T HA 0.156 4.506 4.350 0.000 0.000 0.255 581 T C 1.505 175.963 174.700 -0.404 0.000 1.039 581 T CA 0.445 62.374 62.100 -0.284 0.000 0.928 581 T CB 0.403 69.191 68.868 -0.133 0.000 1.029 581 T HN 0.674 nan 8.240 nan 0.000 0.554 582 A N 1.410 123.788 122.820 -0.736 0.000 2.238 582 A HA 0.225 4.545 4.320 0.000 0.000 0.208 582 A C 0.868 178.134 177.584 -0.529 0.000 1.177 582 A CA 0.022 51.747 52.037 -0.519 0.000 0.804 582 A CB -0.066 18.794 19.000 -0.234 0.000 0.823 582 A HN 0.262 nan 8.150 nan 0.000 0.482 583 N N -0.844 117.429 118.700 -0.712 0.000 2.417 583 N HA 0.394 5.134 4.740 0.000 0.000 0.300 583 N C -1.122 174.340 175.510 -0.081 0.000 1.102 583 N CA -0.630 52.307 53.050 -0.188 0.000 0.886 583 N CB 0.902 39.393 38.487 0.007 0.000 1.203 583 N HN 0.172 nan 8.380 nan 0.000 0.496 584 F N 2.458 122.356 119.950 -0.088 0.000 2.543 584 F HA 0.222 4.749 4.527 0.000 0.000 0.375 584 F C -0.376 175.394 175.800 -0.049 0.000 1.075 584 F CA -0.185 57.776 58.000 -0.066 0.000 1.225 584 F CB 0.303 39.280 39.000 -0.039 0.000 1.099 584 F HN 0.065 nan 8.300 nan 0.000 0.561 585 V N 5.951 125.403 119.914 -0.769 0.000 2.604 585 V HA 0.625 4.745 4.120 0.000 0.000 0.305 585 V C 0.085 175.544 176.094 -1.058 0.000 1.043 585 V CA -1.204 60.684 62.300 -0.687 0.000 0.888 585 V CB 1.131 32.753 31.823 -0.335 0.000 0.995 585 V HN 1.032 nan 8.190 nan 0.000 0.429 586 A N 6.496 128.861 122.820 -0.759 0.000 2.566 586 A HA 0.311 4.631 4.320 0.000 0.000 0.245 586 A C -0.733 176.683 177.584 -0.279 0.000 1.056 586 A CA -0.524 51.252 52.037 -0.434 0.000 0.757 586 A CB -0.173 18.749 19.000 -0.130 0.000 0.979 586 A HN 0.761 nan 8.150 nan 0.000 0.508 587 P HA -0.241 nan 4.420 nan 0.000 0.218 587 P C 1.245 178.501 177.300 -0.073 0.000 1.146 587 P CA 1.363 64.399 63.100 -0.107 0.000 0.813 587 P CB 0.108 31.782 31.700 -0.043 0.000 0.778 588 E N 0.229 120.393 120.200 -0.061 0.000 2.110 588 E HA -0.233 4.117 4.350 0.000 0.000 0.225 588 E C 1.698 178.262 176.600 -0.060 0.000 1.063 588 E CA 2.820 59.190 56.400 -0.050 0.000 0.906 588 E CB -0.467 29.208 29.700 -0.041 0.000 0.795 588 E HN 0.046 nan 8.360 nan 0.000 0.479 589 V N 0.632 120.499 119.914 -0.078 0.000 2.591 589 V HA -0.187 3.933 4.120 0.000 0.000 0.249 589 V C 2.500 178.552 176.094 -0.070 0.000 1.053 589 V CA 1.070 63.330 62.300 -0.067 0.000 1.068 589 V CB -0.428 31.352 31.823 -0.070 0.000 0.689 589 V HN 0.247 nan 8.190 nan 0.000 0.462 590 L N 0.484 121.653 121.223 -0.090 0.000 2.013 590 L HA -0.231 4.109 4.340 0.000 0.000 0.212 590 L C 2.551 179.387 176.870 -0.058 0.000 1.073 590 L CA 2.264 57.056 54.840 -0.080 0.000 0.753 590 L CB -0.643 41.360 42.059 -0.094 0.000 0.890 590 L HN 0.441 nan 8.230 nan 0.000 0.432 591 E N -0.887 119.285 120.200 -0.046 0.000 2.106 591 E HA -0.273 4.077 4.350 0.000 0.000 0.192 591 E C 2.412 178.999 176.600 -0.022 0.000 0.984 591 E CA 0.987 57.368 56.400 -0.031 0.000 0.806 591 E CB -0.030 29.661 29.700 -0.016 0.000 0.750 591 E HN 0.386 nan 8.360 nan 0.000 0.458 592 R N 0.075 120.561 120.500 -0.024 0.000 2.092 592 R HA -0.121 4.219 4.340 0.000 0.000 0.231 592 R C 2.422 178.743 176.300 0.035 0.000 1.119 592 R CA 1.347 57.450 56.100 0.005 0.000 0.970 592 R CB 0.046 30.333 30.300 -0.021 0.000 0.864 592 R HN 0.179 nan 8.270 nan 0.000 0.440 593 Q N -0.545 119.243 119.800 -0.018 0.000 2.119 593 Q HA -0.077 4.264 4.340 0.000 0.000 0.201 593 Q C 2.009 177.953 176.000 -0.093 0.000 0.972 593 Q CA 1.576 57.347 55.803 -0.053 0.000 0.847 593 Q CB -0.154 28.543 28.738 -0.069 0.000 0.903 593 Q HN 0.568 nan 8.270 nan 0.000 0.433 594 G N -0.027 108.726 108.800 -0.078 0.000 2.421 594 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 594 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 594 G C 1.319 176.150 174.900 -0.114 0.000 1.171 594 G CA 0.899 45.934 45.100 -0.108 0.000 0.775 594 G HN 0.416 nan 8.290 nan 0.000 0.543 595 Y N 1.870 122.066 120.300 -0.173 0.000 2.145 595 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 595 Y C 2.408 178.229 175.900 -0.132 0.000 1.145 595 Y CA 2.112 60.113 58.100 -0.165 0.000 1.148 595 Y CB -0.134 38.237 38.460 -0.148 0.000 0.981 595 Y HN 0.185 nan 8.280 nan 0.000 0.507 596 D N 0.213 120.529 120.400 -0.140 0.000 2.144 596 D HA -0.157 4.483 4.640 0.000 0.000 0.199 596 D C 2.270 178.422 176.300 -0.247 0.000 0.984 596 D CA 1.436 55.315 54.000 -0.201 0.000 0.834 596 D CB -0.573 40.206 40.800 -0.035 0.000 0.955 596 D HN 0.505 nan 8.370 nan 0.000 0.465 597 A N 1.005 123.643 122.820 -0.303 0.000 1.898 597 A HA -0.009 4.311 4.320 0.000 0.000 0.216 597 A C 2.307 179.775 177.584 -0.193 0.000 1.181 597 A CA 2.009 53.761 52.037 -0.475 0.000 0.620 597 A CB -0.675 17.889 19.000 -0.727 0.000 0.819 597 A HN 0.225 nan 8.150 nan 0.000 0.442 598 A N -1.096 121.598 122.820 -0.209 0.000 1.972 598 A HA -0.151 4.169 4.320 0.000 0.000 0.219 598 A C 2.225 179.722 177.584 -0.146 0.000 1.169 598 A CA 1.637 53.588 52.037 -0.144 0.000 0.635 598 A CB -1.164 17.723 19.000 -0.189 0.000 0.810 598 A HN 0.601 nan 8.150 nan 0.000 0.446 599 C N -0.579 118.533 119.300 -0.314 0.000 2.440 599 C HA -0.059 4.401 4.460 0.000 0.000 0.278 599 C C 2.302 177.318 174.990 0.043 0.000 1.295 599 C CA 0.881 59.767 59.018 -0.220 0.000 1.738 599 C CB -1.095 26.405 27.740 -0.400 0.000 1.987 599 C HN 0.597 nan 8.230 nan 0.000 0.492 600 D N 1.214 121.641 120.400 0.045 0.000 2.123 600 D HA -0.100 4.540 4.640 0.000 0.000 0.196 600 D C 1.997 178.369 176.300 0.120 0.000 0.992 600 D CA 1.164 55.231 54.000 0.112 0.000 0.833 600 D CB -0.287 40.649 40.800 0.226 0.000 0.954 600 D HN 0.271 nan 8.370 nan 0.000 0.455 601 I N -0.480 120.173 120.570 0.138 0.000 2.252 601 I HA -0.181 3.989 4.170 0.000 0.000 0.245 601 I C 2.343 178.545 176.117 0.142 0.000 1.102 601 I CA 0.485 61.855 61.300 0.117 0.000 1.385 601 I CB -1.328 36.741 38.000 0.115 0.000 1.064 601 I HN 0.212 nan 8.210 nan 0.000 0.414 602 W N 2.038 123.328 121.300 -0.018 0.000 2.321 602 W HA -0.258 4.402 4.660 0.000 0.000 0.306 602 W C 2.780 179.302 176.519 0.005 0.000 1.217 602 W CA 2.223 59.561 57.345 -0.011 0.000 1.257 602 W CB -0.152 29.284 29.460 -0.041 0.000 1.145 602 W HN -0.047 nan 8.180 nan 0.000 0.509 603 S N 0.717 116.608 115.700 0.319 0.000 2.368 603 S HA -0.203 4.267 4.470 0.000 0.000 0.225 603 S C 1.836 176.412 174.600 -0.040 0.000 1.030 603 S CA 1.608 59.904 58.200 0.160 0.000 0.999 603 S CB -0.622 62.720 63.200 0.237 0.000 0.844 603 S HN 0.292 nan 8.310 nan 0.000 0.459 604 L N 0.731 121.935 121.223 -0.031 0.000 2.141 604 L HA -0.056 4.284 4.340 0.000 0.000 0.209 604 L C 2.702 179.513 176.870 -0.097 0.000 1.094 604 L CA 1.127 55.931 54.840 -0.060 0.000 0.763 604 L CB -1.067 40.973 42.059 -0.032 0.000 0.908 604 L HN 0.407 nan 8.230 nan 0.000 0.437 605 G N -0.326 108.387 108.800 -0.145 0.000 2.402 605 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 605 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 605 G C 1.605 176.324 174.900 -0.301 0.000 1.162 605 G CA 0.733 45.709 45.100 -0.206 0.000 0.777 605 G HN 0.173 nan 8.290 nan 0.000 0.539 606 V N 0.747 120.380 119.914 -0.468 0.000 2.343 606 V HA -0.137 3.983 4.120 0.000 0.000 0.247 606 V C 2.678 178.635 176.094 -0.228 0.000 1.051 606 V CA 1.623 63.638 62.300 -0.475 0.000 1.036 606 V CB -0.449 31.008 31.823 -0.609 0.000 0.654 606 V HN 0.362 nan 8.190 nan 0.000 0.451 607 L N -0.172 120.955 121.223 -0.159 0.000 2.012 607 L HA -0.167 4.173 4.340 0.000 0.000 0.210 607 L C 2.226 179.052 176.870 -0.073 0.000 1.073 607 L CA 2.088 56.868 54.840 -0.100 0.000 0.748 607 L CB -0.665 41.343 42.059 -0.085 0.000 0.891 607 L HN 0.303 nan 8.230 nan 0.000 0.431 608 L N -1.500 119.687 121.223 -0.059 0.000 2.056 608 L HA -0.223 4.117 4.340 0.000 0.000 0.207 608 L C 2.386 179.231 176.870 -0.041 0.000 1.078 608 L CA 1.883 56.704 54.840 -0.032 0.000 0.749 608 L CB -1.136 40.888 42.059 -0.058 0.000 0.901 608 L HN 0.459 nan 8.230 nan 0.000 0.433 609 Y N 0.542 120.735 120.300 -0.178 0.000 2.165 609 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 609 Y C 1.392 177.122 175.900 -0.284 0.000 1.155 609 Y CA 1.497 59.510 58.100 -0.146 0.000 1.164 609 Y CB -0.721 37.583 38.460 -0.260 0.000 0.978 609 Y HN 0.214 nan 8.280 nan 0.000 0.513 613 T N -4.149 109.994 114.554 -0.684 0.000 2.958 613 T HA 0.364 4.714 4.350 0.000 0.000 0.256 613 T C 1.367 175.748 174.700 -0.532 0.000 0.983 613 T CA 0.830 62.465 62.100 -0.775 0.000 0.924 613 T CB 1.300 69.351 68.868 -1.361 0.000 1.136 613 T HN 0.430 nan 8.240 nan 0.000 0.506 614 G N 1.549 110.114 108.800 -0.393 0.000 2.143 614 G HA2 -0.192 3.768 3.960 0.000 0.000 0.249 614 G HA3 -0.192 3.768 3.960 0.000 0.000 0.249 614 G C -0.089 174.738 174.900 -0.123 0.000 0.981 614 G CA 0.551 45.497 45.100 -0.256 0.000 0.665 614 G HN 1.162 nan 8.290 nan 0.000 0.528 615 Y N -2.056 118.137 120.300 -0.178 0.000 2.615 615 Y HA 0.808 5.358 4.550 0.000 0.000 0.341 615 Y C -0.003 175.920 175.900 0.037 0.000 1.089 615 Y CA -0.972 57.087 58.100 -0.069 0.000 1.049 615 Y CB 0.677 39.109 38.460 -0.046 0.000 1.296 615 Y HN 0.104 nan 8.280 nan 0.000 0.470 616 T N 3.769 118.375 114.554 0.088 0.000 2.909 616 T HA 0.265 4.615 4.350 0.000 0.000 0.286 616 T C -1.830 172.684 174.700 -0.311 0.000 1.002 616 T CA -1.503 60.530 62.100 -0.112 0.000 1.074 616 T CB 1.241 70.076 68.868 -0.056 0.000 0.984 616 T HN 0.618 nan 8.240 nan 0.000 0.495 617 P HA 0.082 nan 4.420 nan 0.000 0.225 617 P C 0.377 177.061 177.300 -1.026 0.000 1.156 617 P CA 0.921 63.097 63.100 -1.540 0.000 0.787 617 P CB 0.162 30.337 31.700 -2.542 0.000 0.802 618 F N -0.894 118.933 119.950 -0.206 0.000 2.798 618 F HA 0.538 5.065 4.527 0.000 0.000 0.328 618 F C 0.861 176.643 175.800 -0.030 0.000 1.098 618 F CA -0.669 57.283 58.000 -0.080 0.000 1.172 618 F CB 0.246 39.209 39.000 -0.061 0.000 1.072 618 F HN -0.158 nan 8.300 nan 0.000 0.555 619 A N -0.014 122.853 122.820 0.078 0.000 2.520 619 A HA 0.586 4.906 4.320 0.000 0.000 0.298 619 A C 0.023 177.639 177.584 0.054 0.000 1.051 619 A CA -0.546 51.531 52.037 0.066 0.000 0.690 619 A CB 1.009 20.039 19.000 0.051 0.000 1.281 619 A HN -0.010 nan 8.150 nan 0.000 0.402 620 N N 0.424 119.150 118.700 0.045 0.000 2.388 620 N HA 0.304 5.044 4.740 0.000 0.000 0.176 620 N C 0.697 176.218 175.510 0.019 0.000 1.062 620 N CA 1.383 54.454 53.050 0.034 0.000 0.895 620 N CB 0.972 39.472 38.487 0.021 0.000 1.018 620 N HN 1.080 nan 8.380 nan 0.000 0.456 621 G N -0.117 108.690 108.800 0.011 0.000 2.430 621 G HA2 0.194 4.154 3.960 0.000 0.000 0.300 621 G HA3 0.194 4.154 3.960 0.000 0.000 0.300 621 G C -2.475 172.419 174.900 -0.010 0.000 1.330 621 G CA -0.534 44.561 45.100 -0.008 0.000 0.813 621 G HN -0.234 nan 8.290 nan 0.000 0.487 622 P HA 0.082 nan 4.420 nan 0.000 0.230 622 P C 0.178 177.476 177.300 -0.002 0.000 1.158 622 P CA 0.951 64.039 63.100 -0.020 0.000 0.769 622 P CB 0.329 32.006 31.700 -0.039 0.000 0.807 623 D N -0.552 119.850 120.400 0.003 0.000 2.339 623 D HA 0.035 4.675 4.640 0.000 0.000 0.217 623 D C 0.020 176.327 176.300 0.011 0.000 1.050 623 D CA 0.254 54.259 54.000 0.008 0.000 0.856 623 D CB -0.440 40.367 40.800 0.010 0.000 0.922 623 D HN 0.116 nan 8.370 nan 0.000 0.518 624 D N 1.134 121.542 120.400 0.013 0.000 2.458 624 D HA 0.015 4.655 4.640 0.000 0.000 0.243 624 D C 0.811 177.120 176.300 0.015 0.000 1.146 624 D CA 0.383 54.394 54.000 0.018 0.000 0.877 624 D CB 0.715 41.530 40.800 0.026 0.000 1.176 624 D HN 0.050 nan 8.370 nan 0.000 0.461 625 T N 0.237 114.799 114.554 0.013 0.000 2.860 625 T HA 0.210 4.560 4.350 0.000 0.000 0.299 625 T C -1.625 173.078 174.700 0.006 0.000 1.045 625 T CA -1.322 60.783 62.100 0.009 0.000 1.071 625 T CB 1.339 70.211 68.868 0.007 0.000 0.985 625 T HN 0.117 nan 8.240 nan 0.000 0.537 626 P HA -0.071 nan 4.420 nan 0.000 0.218 626 P C 1.010 178.302 177.300 -0.014 0.000 1.149 626 P CA 1.097 64.192 63.100 -0.009 0.000 0.817 626 P CB 0.153 31.847 31.700 -0.011 0.000 0.785 627 E N 0.483 120.677 120.200 -0.010 0.000 2.072 627 E HA -0.185 4.165 4.350 0.000 0.000 0.191 627 E C 2.177 178.774 176.600 -0.005 0.000 0.985 627 E CA 1.347 57.740 56.400 -0.012 0.000 0.801 627 E CB -0.731 28.964 29.700 -0.008 0.000 0.750 627 E HN 0.559 nan 8.360 nan 0.000 0.452 628 E N 0.830 121.034 120.200 0.006 0.000 2.106 628 E HA -0.172 4.178 4.350 0.000 0.000 0.192 628 E C 2.086 178.703 176.600 0.028 0.000 0.984 628 E CA 1.025 57.437 56.400 0.019 0.000 0.806 628 E CB -0.391 29.325 29.700 0.026 0.000 0.750 628 E HN 0.264 nan 8.360 nan 0.000 0.458 629 I N 1.283 121.867 120.570 0.023 0.000 2.179 629 I HA -0.267 3.903 4.170 0.000 0.000 0.242 629 I C 2.617 178.720 176.117 -0.022 0.000 1.088 629 I CA 1.118 62.437 61.300 0.031 0.000 1.357 629 I CB -0.264 37.748 38.000 0.020 0.000 1.051 629 I HN 0.109 nan 8.210 nan 0.000 0.409 630 L N 0.482 121.674 121.223 -0.052 0.000 2.131 630 L HA -0.178 4.162 4.340 0.000 0.000 0.210 630 L C 2.807 179.631 176.870 -0.076 0.000 1.092 630 L CA 1.132 55.916 54.840 -0.093 0.000 0.759 630 L CB -0.715 41.294 42.059 -0.082 0.000 0.903 630 L HN 0.242 nan 8.230 nan 0.000 0.435 631 A N 0.299 123.100 122.820 -0.032 0.000 1.898 631 A HA -0.181 4.139 4.320 0.000 0.000 0.216 631 A C 2.394 179.983 177.584 0.007 0.000 1.181 631 A CA 1.321 53.350 52.037 -0.012 0.000 0.620 631 A CB -0.372 18.632 19.000 0.006 0.000 0.819 631 A HN 0.306 nan 8.150 nan 0.000 0.442 632 R N -0.358 120.167 120.500 0.042 0.000 2.073 632 R HA -0.046 4.294 4.340 0.000 0.000 0.234 632 R C 2.006 178.321 176.300 0.024 0.000 1.134 632 R CA 1.676 57.855 56.100 0.133 0.000 0.952 632 R CB -0.555 29.911 30.300 0.277 0.000 0.850 632 R HN 0.560 nan 8.270 nan 0.000 0.433 633 I N 0.140 120.541 120.570 -0.282 0.000 2.163 633 I HA -0.235 3.935 4.170 0.000 0.000 0.243 633 I C 2.521 178.507 176.117 -0.219 0.000 1.085 633 I CA 1.649 62.591 61.300 -0.597 0.000 1.347 633 I CB -0.712 36.927 38.000 -0.603 0.000 1.044 633 I HN 0.365 nan 8.210 nan 0.000 0.408 634 G N 0.410 109.136 108.800 -0.123 0.000 2.422 634 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 634 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 634 G C 1.784 176.683 174.900 -0.002 0.000 1.140 634 G CA 0.959 46.025 45.100 -0.056 0.000 0.775 634 G HN 0.522 nan 8.290 nan 0.000 0.545 635 S N 0.016 115.733 115.700 0.029 0.000 2.400 635 S HA 0.160 4.630 4.470 0.000 0.000 0.232 635 S C 2.209 176.844 174.600 0.058 0.000 1.025 635 S CA 1.363 59.592 58.200 0.049 0.000 0.993 635 S CB -0.609 62.638 63.200 0.077 0.000 0.808 635 S HN 1.619 nan 8.310 nan 0.000 0.478 636 G N 0.663 109.526 108.800 0.105 0.000 2.184 636 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 636 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 636 G C -0.018 174.914 174.900 0.053 0.000 0.975 636 G CA 0.659 45.824 45.100 0.108 0.000 0.642 636 G HN 0.666 nan 8.290 nan 0.000 0.536 637 K N -0.455 119.983 120.400 0.064 0.000 2.259 637 K HA 0.770 5.090 4.320 0.000 0.000 0.249 637 K C -0.320 176.306 176.600 0.044 0.000 0.942 637 K CA -0.786 55.428 56.287 -0.121 0.000 0.816 637 K CB 1.396 33.842 32.500 -0.090 0.000 1.155 637 K HN 0.359 nan 8.250 nan 0.000 0.428 638 F N -2.125 117.845 119.950 0.033 0.000 2.711 638 F HA 0.436 4.963 4.527 0.000 0.000 0.313 638 F C -0.388 175.413 175.800 0.003 0.000 1.141 638 F CA -1.322 56.689 58.000 0.018 0.000 0.941 638 F CB 1.128 40.072 39.000 -0.093 0.000 1.349 638 F HN 0.276 nan 8.300 nan 0.000 0.464 639 S N 0.610 116.481 115.700 0.286 0.000 2.513 639 S HA 0.581 5.051 4.470 0.000 0.000 0.276 639 S C -0.372 174.191 174.600 -0.062 0.000 1.254 639 S CA -0.496 57.793 58.200 0.149 0.000 1.053 639 S CB 0.190 63.566 63.200 0.293 0.000 0.958 639 S HN 0.684 nan 8.310 nan 0.000 0.491 640 L N 4.430 125.405 121.223 -0.412 0.000 3.288 640 L HA 0.337 4.677 4.340 0.000 0.000 0.293 640 L C 0.083 176.610 176.870 -0.571 0.000 1.294 640 L CA -0.321 53.882 54.840 -1.062 0.000 1.006 640 L CB 0.311 41.903 42.059 -0.779 0.000 1.407 640 L HN 0.703 nan 8.230 nan 0.000 0.592 641 S N -1.194 114.411 115.700 -0.160 0.000 2.588 641 S HA 0.936 5.406 4.470 0.000 0.000 0.275 641 S C -0.165 174.562 174.600 0.212 0.000 1.130 641 S CA -0.064 58.170 58.200 0.058 0.000 0.855 641 S CB 2.756 65.957 63.200 0.003 0.000 1.116 641 S HN 0.406 nan 8.310 nan 0.000 0.472 642 G N 0.753 109.657 108.800 0.173 0.000 2.566 642 G HA2 0.314 4.274 3.960 0.000 0.000 0.599 642 G HA3 0.314 4.274 3.960 0.000 0.000 0.599 642 G C 0.748 175.714 174.900 0.110 0.000 1.292 642 G CA -0.001 45.172 45.100 0.123 0.000 0.922 642 G HN 1.887 nan 8.290 nan 0.000 0.514 643 G N -0.678 108.099 108.800 -0.039 0.000 2.703 643 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 643 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 643 G C 1.513 176.318 174.900 -0.158 0.000 1.183 643 G CA 2.340 47.322 45.100 -0.196 0.000 0.775 643 G HN 0.851 nan 8.290 nan 0.000 0.615 644 Y N -1.734 118.607 120.300 0.068 0.000 2.420 644 Y HA 0.100 4.650 4.550 0.000 0.000 0.292 644 Y C 2.580 178.395 175.900 -0.142 0.000 1.119 644 Y CA 0.291 58.363 58.100 -0.047 0.000 1.229 644 Y CB -0.018 38.417 38.460 -0.041 0.000 1.026 644 Y HN 0.298 nan 8.280 nan 0.000 0.554 645 W N 0.369 121.757 121.300 0.146 0.000 2.481 645 W HA -0.090 4.570 4.660 0.000 0.000 0.293 645 W C 1.917 178.456 176.519 0.033 0.000 1.201 645 W CA 0.334 57.703 57.345 0.041 0.000 1.328 645 W CB -0.335 29.133 29.460 0.014 0.000 1.112 645 W HN -0.071 nan 8.180 nan 0.000 0.546 646 N N 0.376 119.241 118.700 0.275 0.000 2.133 646 N HA -0.224 4.516 4.740 0.000 0.000 0.193 646 N C 1.613 177.216 175.510 0.155 0.000 1.012 646 N CA 2.340 55.493 53.050 0.172 0.000 0.871 646 N CB -1.105 37.444 38.487 0.102 0.000 1.011 646 N HN 0.187 nan 8.380 nan 0.000 0.435 647 S N -0.721 115.070 115.700 0.152 0.000 2.501 647 S HA 0.133 4.603 4.470 0.000 0.000 0.220 647 S C 0.915 175.624 174.600 0.182 0.000 0.997 647 S CA -0.353 57.937 58.200 0.149 0.000 0.919 647 S CB -0.173 63.108 63.200 0.135 0.000 0.778 647 S HN -0.045 nan 8.310 nan 0.000 0.523 648 V N 3.336 123.364 119.914 0.190 0.000 2.901 648 V HA 0.089 4.209 4.120 0.000 0.000 0.307 648 V C 0.758 176.971 176.094 0.197 0.000 1.084 648 V CA -0.131 62.287 62.300 0.196 0.000 1.184 648 V CB 0.572 32.533 31.823 0.230 0.000 0.941 648 V HN 0.460 nan 8.190 nan 0.000 0.493 649 S N 3.177 118.995 115.700 0.197 0.000 2.573 649 S HA -0.074 4.396 4.470 0.000 0.000 0.297 649 S C 1.017 175.696 174.600 0.133 0.000 1.280 649 S CA -0.243 58.069 58.200 0.186 0.000 1.061 649 S CB 0.162 63.531 63.200 0.282 0.000 0.812 649 S HN 0.880 nan 8.310 nan 0.000 0.500 650 D N 2.199 122.666 120.400 0.111 0.000 2.182 650 D HA -0.106 4.534 4.640 0.000 0.000 0.201 650 D C 2.217 178.564 176.300 0.079 0.000 0.986 650 D CA 1.818 55.861 54.000 0.071 0.000 0.847 650 D CB -0.390 40.448 40.800 0.064 0.000 0.942 650 D HN 0.780 nan 8.370 nan 0.000 0.467 651 T N -1.532 113.113 114.554 0.151 0.000 2.788 651 T HA -0.080 4.271 4.350 0.000 0.000 0.268 651 T C 2.085 176.826 174.700 0.069 0.000 1.044 651 T CA 1.411 63.660 62.100 0.249 0.000 1.139 651 T CB -0.458 68.648 68.868 0.396 0.000 0.867 651 T HN 0.090 nan 8.240 nan 0.000 0.454 652 A N 2.290 124.978 122.820 -0.219 0.000 1.877 652 A HA -0.061 4.259 4.320 0.000 0.000 0.216 652 A C 2.425 179.756 177.584 -0.422 0.000 1.186 652 A CA 1.739 53.280 52.037 -0.826 0.000 0.620 652 A CB -0.621 17.947 19.000 -0.720 0.000 0.822 652 A HN 0.561 nan 8.150 nan 0.000 0.443 653 K N -0.562 119.723 120.400 -0.191 0.000 2.097 653 K HA -0.168 4.152 4.320 0.000 0.000 0.206 653 K C 1.828 178.330 176.600 -0.164 0.000 1.049 653 K CA 1.547 57.700 56.287 -0.223 0.000 0.933 653 K CB -0.236 32.139 32.500 -0.207 0.000 0.717 653 K HN 0.609 nan 8.250 nan 0.000 0.442 654 D N 0.866 121.222 120.400 -0.073 0.000 2.104 654 D HA -0.169 4.471 4.640 0.000 0.000 0.194 654 D C 1.786 178.060 176.300 -0.044 0.000 0.994 654 D CA 0.853 54.861 54.000 0.014 0.000 0.830 654 D CB 0.049 40.947 40.800 0.163 0.000 0.959 654 D HN 0.051 nan 8.370 nan 0.000 0.452 655 L N -0.089 120.970 121.223 -0.273 0.000 2.017 655 L HA -0.163 4.177 4.340 0.000 0.000 0.208 655 L C 2.324 179.057 176.870 -0.228 0.000 1.073 655 L CA 1.086 55.630 54.840 -0.493 0.000 0.745 655 L CB -0.312 41.294 42.059 -0.756 0.000 0.894 655 L HN 0.085 nan 8.230 nan 0.000 0.432 656 V N 0.122 119.907 119.914 -0.215 0.000 2.287 656 V HA -0.306 3.814 4.120 0.000 0.000 0.248 656 V C 2.777 178.893 176.094 0.037 0.000 1.053 656 V CA 1.987 64.225 62.300 -0.105 0.000 1.027 656 V CB -0.752 31.014 31.823 -0.096 0.000 0.646 656 V HN 0.709 nan 8.190 nan 0.000 0.447 657 S N -0.712 115.038 115.700 0.084 0.000 2.399 657 S HA -0.139 4.331 4.470 0.000 0.000 0.231 657 S C 1.095 175.817 174.600 0.204 0.000 1.022 657 S CA 0.833 59.165 58.200 0.219 0.000 0.983 657 S CB -0.248 62.976 63.200 0.039 0.000 0.803 657 S HN 0.639 nan 8.310 nan 0.000 0.480 661 H N 1.463 120.706 119.070 0.288 0.000 3.094 661 H HA -0.021 4.535 4.556 0.000 0.000 0.320 661 H C 1.065 176.545 175.328 0.252 0.000 1.000 661 H CA 1.564 57.764 56.048 0.253 0.000 1.413 661 H CB 1.858 31.723 29.762 0.171 0.000 1.405 661 H HN 0.022 nan 8.280 nan 0.000 0.586 662 V N 4.352 124.457 119.914 0.319 0.000 2.594 662 V HA -0.166 3.954 4.120 0.000 0.000 0.253 662 V C 0.621 176.880 176.094 0.274 0.000 1.069 662 V CA 1.967 64.420 62.300 0.255 0.000 1.082 662 V CB -0.210 31.700 31.823 0.146 0.000 0.680 662 V HN 0.710 nan 8.190 nan 0.000 0.469 663 D N -0.648 120.030 120.400 0.463 0.000 2.347 663 D HA 0.237 4.877 4.640 0.000 0.000 0.235 663 D C -1.643 174.747 176.300 0.151 0.000 1.149 663 D CA -2.450 51.702 54.000 0.253 0.000 0.850 663 D CB 1.703 42.618 40.800 0.192 0.000 1.061 663 D HN 0.170 nan 8.370 nan 0.000 0.487 664 P HA -0.157 nan 4.420 nan 0.000 0.218 664 P C 1.042 178.313 177.300 -0.048 0.000 1.146 664 P CA 1.149 64.253 63.100 0.006 0.000 0.813 664 P CB 0.102 31.796 31.700 -0.010 0.000 0.778 665 H N -0.837 118.227 119.070 -0.010 0.000 2.428 665 H HA 0.027 4.583 4.556 0.000 0.000 0.296 665 H C 1.675 176.953 175.328 -0.083 0.000 1.062 665 H CA 1.085 57.113 56.048 -0.033 0.000 1.350 665 H CB -0.023 29.722 29.762 -0.029 0.000 1.403 665 H HN 0.347 nan 8.280 nan 0.000 0.533 666 Q N 0.546 120.306 119.800 -0.067 0.000 2.384 666 Q HA 0.063 4.403 4.340 0.000 0.000 0.207 666 Q C 0.756 176.640 176.000 -0.195 0.000 0.904 666 Q CA -0.273 55.378 55.803 -0.253 0.000 0.933 666 Q CB 0.731 29.054 28.738 -0.692 0.000 1.077 666 Q HN 0.175 nan 8.270 nan 0.000 0.522 667 R N 1.313 121.773 120.500 -0.066 0.000 2.638 667 R HA 0.015 4.355 4.340 0.000 0.000 0.268 667 R C -0.329 176.011 176.300 0.066 0.000 1.006 667 R CA -0.004 56.140 56.100 0.074 0.000 1.088 667 R CB 0.325 30.685 30.300 0.101 0.000 0.950 667 R HN 0.114 nan 8.270 nan 0.000 0.419 668 L N 3.119 124.400 121.223 0.098 0.000 2.506 668 L HA 0.023 4.363 4.340 0.000 0.000 0.281 668 L C 1.102 178.023 176.870 0.084 0.000 1.228 668 L CA 0.184 55.081 54.840 0.094 0.000 0.850 668 L CB 0.482 42.609 42.059 0.113 0.000 1.110 668 L HN 0.810 nan 8.230 nan 0.000 0.496 669 T N -0.726 113.877 114.554 0.082 0.000 2.816 669 T HA 0.367 4.717 4.350 0.000 0.000 0.282 669 T C 1.135 175.896 174.700 0.102 0.000 0.993 669 T CA -0.239 61.914 62.100 0.088 0.000 0.994 669 T CB 1.463 70.378 68.868 0.077 0.000 1.025 669 T HN 0.636 nan 8.240 nan 0.000 0.529 670 A N 0.989 123.879 122.820 0.116 0.000 1.908 670 A HA 0.125 4.445 4.320 0.000 0.000 0.218 670 A C 2.682 180.311 177.584 0.075 0.000 1.181 670 A CA 2.042 54.122 52.037 0.071 0.000 0.627 670 A CB -1.642 17.364 19.000 0.011 0.000 0.818 670 A HN 1.287 nan 8.150 nan 0.000 0.445 671 A N -0.837 122.033 122.820 0.083 0.000 1.917 671 A HA -0.077 4.243 4.320 0.000 0.000 0.219 671 A C 2.013 179.657 177.584 0.101 0.000 1.182 671 A CA 1.901 53.989 52.037 0.085 0.000 0.633 671 A CB -0.497 18.551 19.000 0.079 0.000 0.819 671 A HN 0.418 nan 8.150 nan 0.000 0.448 672 L N -0.794 120.492 121.223 0.105 0.000 2.179 672 L HA -0.028 4.312 4.340 0.000 0.000 0.208 672 L C 2.515 179.483 176.870 0.163 0.000 1.096 672 L CA 1.003 55.917 54.840 0.123 0.000 0.779 672 L CB -0.623 41.504 42.059 0.114 0.000 0.922 672 L HN 0.185 nan 8.230 nan 0.000 0.443 673 V N -0.330 119.676 119.914 0.153 0.000 2.324 673 V HA -0.307 3.813 4.120 0.000 0.000 0.250 673 V C 2.360 178.588 176.094 0.224 0.000 1.060 673 V CA 1.709 64.116 62.300 0.179 0.000 1.042 673 V CB -0.499 31.400 31.823 0.128 0.000 0.650 673 V HN 0.359 nan 8.190 nan 0.000 0.450 674 L N -0.498 120.836 121.223 0.185 0.000 2.456 674 L HA -0.046 4.294 4.340 0.000 0.000 0.224 674 L C 2.313 179.305 176.870 0.204 0.000 1.148 674 L CA 0.932 55.902 54.840 0.217 0.000 0.825 674 L CB -0.394 41.768 42.059 0.173 0.000 0.937 674 L HN 0.270 nan 8.230 nan 0.000 0.450 675 R N -1.740 118.867 120.500 0.177 0.000 2.334 675 R HA 0.099 4.439 4.340 0.000 0.000 0.216 675 R C 0.447 176.834 176.300 0.144 0.000 0.905 675 R CA -0.100 56.080 56.100 0.134 0.000 1.064 675 R CB -0.132 30.232 30.300 0.105 0.000 1.046 675 R HN 0.294 nan 8.270 nan 0.000 0.508 676 H N 2.435 121.588 119.070 0.138 0.000 2.732 676 H HA 0.062 4.618 4.556 0.000 0.000 0.351 676 H C -1.638 173.794 175.328 0.174 0.000 1.090 676 H CA -1.537 54.610 56.048 0.164 0.000 1.431 676 H CB 1.836 31.720 29.762 0.204 0.000 1.447 676 H HN -0.214 nan 8.280 nan 0.000 0.582 677 P HA -0.186 nan 4.420 nan 0.000 0.216 677 P C 1.389 178.895 177.300 0.343 0.000 1.153 677 P CA 1.307 64.500 63.100 0.154 0.000 0.858 677 P CB -0.178 31.574 31.700 0.087 0.000 0.789 678 W N -0.171 121.371 121.300 0.405 0.000 2.374 678 W HA -0.136 4.524 4.660 0.000 0.000 0.288 678 W C 1.810 178.471 176.519 0.236 0.000 1.218 678 W CA 1.260 58.787 57.345 0.304 0.000 1.245 678 W CB -0.381 29.248 29.460 0.281 0.000 1.126 678 W HN -0.182 nan 8.180 nan 0.000 0.545 679 I N -0.936 119.841 120.570 0.346 0.000 2.429 679 I HA -0.160 4.010 4.170 0.000 0.000 0.247 679 I C 2.086 178.257 176.117 0.089 0.000 1.099 679 I CA 0.894 62.299 61.300 0.174 0.000 1.422 679 I CB -1.453 36.729 38.000 0.304 0.000 1.112 679 I HN -0.203 nan 8.210 nan 0.000 0.430 680 V N 0.574 120.506 119.914 0.029 0.000 2.358 680 V HA -0.188 3.932 4.120 0.000 0.000 0.246 680 V C 1.429 177.311 176.094 -0.353 0.000 1.047 680 V CA 1.408 63.599 62.300 -0.180 0.000 1.035 680 V CB -0.760 30.852 31.823 -0.351 0.000 0.658 680 V HN 0.401 nan 8.190 nan 0.000 0.452 681 H N 0.488 119.530 119.070 -0.045 0.000 2.579 681 H HA 0.049 4.605 4.556 0.000 0.000 0.289 681 H C 1.416 176.566 175.328 -0.296 0.000 1.270 681 H CA -0.511 55.409 56.048 -0.214 0.000 1.060 681 H CB -0.561 29.120 29.762 -0.136 0.000 1.554 681 H HN 0.738 nan 8.280 nan 0.000 0.515 682 W N 1.714 122.910 121.300 -0.173 0.000 2.331 682 W HA -0.169 4.491 4.660 0.000 0.000 0.291 682 W C 0.816 177.220 176.519 -0.191 0.000 1.214 682 W CA 1.107 58.287 57.345 -0.276 0.000 1.228 682 W CB -0.557 28.707 29.460 -0.327 0.000 1.135 682 W HN 0.247 nan 8.180 nan 0.000 0.537 683 D N 0.819 120.431 120.400 -1.314 0.000 2.310 683 D HA -0.217 4.423 4.640 0.000 0.000 0.212 683 D C 1.520 177.537 176.300 -0.472 0.000 0.965 683 D CA 1.094 54.386 54.000 -1.181 0.000 0.879 683 D CB -0.781 39.178 40.800 -1.402 0.000 0.921 683 D HN 0.406 nan 8.370 nan 0.000 0.510 684 Q N -0.096 119.512 119.800 -0.319 0.000 2.360 684 Q HA 0.246 4.586 4.340 0.000 0.000 0.202 684 Q C 0.567 176.502 176.000 -0.109 0.000 0.915 684 Q CA -0.161 55.538 55.803 -0.174 0.000 0.943 684 Q CB 0.791 29.450 28.738 -0.131 0.000 1.064 684 Q HN 0.316 nan 8.270 nan 0.000 0.511 685 L N 2.580 123.733 121.223 -0.116 0.000 2.436 685 L HA 0.252 4.592 4.340 0.000 0.000 0.265 685 L C -2.010 174.783 176.870 -0.129 0.000 1.168 685 L CA -2.156 52.630 54.840 -0.091 0.000 0.815 685 L CB 0.019 41.988 42.059 -0.150 0.000 1.109 685 L HN -0.094 nan 8.230 nan 0.000 0.462 686 P HA 0.023 nan 4.420 nan 0.000 0.268 686 P C -0.731 176.323 177.300 -0.410 0.000 1.205 686 P CA -0.012 62.819 63.100 -0.448 0.000 0.771 686 P CB 0.559 31.750 31.700 -0.849 0.000 0.858 687 Q N 0.892 120.477 119.800 -0.358 0.000 2.217 687 Q HA 0.072 4.412 4.340 0.000 0.000 0.217 687 Q C 0.157 176.093 176.000 -0.106 0.000 0.844 687 Q CA -0.123 55.569 55.803 -0.185 0.000 0.957 687 Q CB -0.021 28.675 28.738 -0.071 0.000 1.127 687 Q HN 0.578 nan 8.270 nan 0.000 0.503 688 Y N 0.802 121.125 120.300 0.038 0.000 2.295 688 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 688 Y C 0.526 176.473 175.900 0.079 0.000 1.311 688 Y CA -1.596 56.544 58.100 0.067 0.000 1.430 688 Y CB 0.083 38.582 38.460 0.064 0.000 1.339 688 Y HN -0.054 nan 8.280 nan 0.000 0.552 689 Q N 1.209 121.232 119.800 0.373 0.000 2.364 689 Q HA 0.328 4.668 4.340 0.000 0.000 0.267 689 Q C -0.883 175.253 176.000 0.226 0.000 0.999 689 Q CA -0.479 55.470 55.803 0.242 0.000 0.886 689 Q CB 0.656 29.505 28.738 0.185 0.000 1.243 689 Q HN 0.750 nan 8.270 nan 0.000 0.415 690 L N 2.069 123.376 121.223 0.141 0.000 2.473 690 L HA 0.063 4.403 4.340 0.000 0.000 0.268 690 L C 0.757 177.677 176.870 0.082 0.000 1.215 690 L CA -0.005 54.901 54.840 0.110 0.000 0.823 690 L CB 0.205 42.311 42.059 0.077 0.000 1.099 690 L HN 0.812 nan 8.230 nan 0.000 0.483 691 N N 2.262 121.014 118.700 0.086 0.000 2.527 691 N HA 0.291 5.032 4.740 0.000 0.000 0.236 691 N C -1.009 174.595 175.510 0.156 0.000 0.999 691 N CA -0.532 52.590 53.050 0.121 0.000 0.935 691 N CB 0.478 39.048 38.487 0.138 0.000 1.132 691 N HN 0.557 nan 8.380 nan 0.000 0.511 692 R N 1.639 122.147 120.500 0.014 0.000 2.854 692 R HA 0.206 4.547 4.340 0.000 0.000 0.271 692 R C -0.556 175.436 176.300 -0.513 0.000 0.994 692 R CA -0.825 55.104 56.100 -0.286 0.000 0.945 692 R CB 1.750 31.906 30.300 -0.241 0.000 1.194 692 R HN 0.533 nan 8.270 nan 0.000 0.476 693 Q N 1.118 120.322 119.800 -0.993 0.000 2.361 693 Q HA -0.061 4.279 4.340 0.000 0.000 0.276 693 Q C -0.813 175.041 176.000 -0.242 0.000 1.022 693 Q CA 0.474 55.938 55.803 -0.566 0.000 0.898 693 Q CB 0.648 29.110 28.738 -0.459 0.000 1.246 693 Q HN 0.435 nan 8.270 nan 0.000 0.410 694 D N 2.433 122.760 120.400 -0.121 0.000 2.514 694 D HA 0.411 5.051 4.640 0.000 0.000 0.267 694 D C -1.434 174.840 176.300 -0.043 0.000 1.165 694 D CA -0.270 53.684 54.000 -0.078 0.000 0.958 694 D CB 0.280 41.049 40.800 -0.052 0.000 0.992 694 D HN 0.512 nan 8.370 nan 0.000 0.506 695 A N 3.826 126.621 122.820 -0.042 0.000 3.415 695 A HA 0.344 4.664 4.320 0.000 0.000 0.244 695 A C -1.837 175.750 177.584 0.005 0.000 0.988 695 A CA -0.718 51.316 52.037 -0.004 0.000 0.991 695 A CB 0.684 19.682 19.000 -0.003 0.000 1.240 695 A HN 0.320 nan 8.150 nan 0.000 0.541 696 P HA -0.226 nan 4.420 nan 0.000 0.218 696 P C 1.160 178.488 177.300 0.046 0.000 1.148 696 P CA 1.632 64.737 63.100 0.008 0.000 0.822 696 P CB 0.155 31.859 31.700 0.007 0.000 0.784 697 H N -0.392 118.669 119.070 -0.014 0.000 2.395 697 H HA -0.017 4.539 4.556 0.000 0.000 0.299 697 H C 1.880 177.208 175.328 -0.000 0.000 1.070 697 H CA 0.819 56.863 56.048 -0.005 0.000 1.356 697 H CB -0.836 28.924 29.762 -0.003 0.000 1.401 697 H HN -0.137 nan 8.280 nan 0.000 0.524 698 L N -0.080 121.116 121.223 -0.046 0.000 2.042 698 L HA -0.139 4.201 4.340 0.000 0.000 0.210 698 L C 2.288 179.106 176.870 -0.086 0.000 1.076 698 L CA 1.327 56.118 54.840 -0.081 0.000 0.749 698 L CB -0.740 41.314 42.059 -0.008 0.000 0.893 698 L HN 0.226 nan 8.230 nan 0.000 0.432 699 V N -0.387 119.495 119.914 -0.052 0.000 2.343 699 V HA -0.347 3.773 4.120 0.000 0.000 0.247 699 V C 2.616 178.676 176.094 -0.056 0.000 1.051 699 V CA 2.093 64.369 62.300 -0.041 0.000 1.036 699 V CB -0.686 31.115 31.823 -0.037 0.000 0.654 699 V HN 0.505 nan 8.190 nan 0.000 0.451 700 K N 0.120 120.470 120.400 -0.084 0.000 2.044 700 K HA -0.206 4.114 4.320 0.000 0.000 0.210 700 K C 2.129 178.672 176.600 -0.095 0.000 1.049 700 K CA 1.892 58.130 56.287 -0.082 0.000 0.927 700 K CB -0.636 31.808 32.500 -0.094 0.000 0.713 700 K HN 0.524 nan 8.250 nan 0.000 0.443 701 G N 0.378 109.076 108.800 -0.168 0.000 2.394 701 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 701 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 701 G C 0.618 175.490 174.900 -0.048 0.000 1.165 701 G CA 0.628 45.654 45.100 -0.124 0.000 0.784 701 G HN 0.524 nan 8.290 nan 0.000 0.535 705 A N 0.048 122.900 122.820 0.053 0.000 1.902 705 A HA 0.033 4.353 4.320 0.000 0.000 0.217 705 A C 2.127 179.727 177.584 0.026 0.000 1.181 705 A CA 2.779 54.836 52.037 0.034 0.000 0.623 705 A CB -1.109 17.903 19.000 0.020 0.000 0.818 705 A HN 0.522 nan 8.150 nan 0.000 0.443 706 T N -1.318 113.246 114.554 0.017 0.000 2.708 706 T HA -0.131 4.219 4.350 0.000 0.000 0.266 706 T C 1.717 176.322 174.700 -0.158 0.000 1.037 706 T CA 1.835 63.895 62.100 -0.067 0.000 1.146 706 T CB -0.415 68.397 68.868 -0.093 0.000 0.865 706 T HN 0.555 nan 8.240 nan 0.000 0.435 707 Y N 0.844 121.176 120.300 0.054 0.000 2.395 707 Y HA 0.044 4.594 4.550 0.000 0.000 0.293 707 Y C 2.943 178.839 175.900 -0.007 0.000 1.123 707 Y CA 0.605 58.722 58.100 0.027 0.000 1.227 707 Y CB -0.476 37.994 38.460 0.017 0.000 1.012 707 Y HN 0.161 nan 8.280 nan 0.000 0.552 708 S N 0.057 115.824 115.700 0.111 0.000 2.356 708 S HA -0.251 4.219 4.470 0.000 0.000 0.223 708 S C 2.413 177.023 174.600 0.016 0.000 1.032 708 S CA 1.267 59.500 58.200 0.055 0.000 1.005 708 S CB -0.622 62.604 63.200 0.043 0.000 0.867 708 S HN 0.456 nan 8.310 nan 0.000 0.449 709 A N 1.502 124.319 122.820 -0.006 0.000 1.884 709 A HA -0.087 4.233 4.320 0.000 0.000 0.219 709 A C 2.272 179.822 177.584 -0.057 0.000 1.197 709 A CA 1.892 53.909 52.037 -0.033 0.000 0.637 709 A CB -1.026 17.947 19.000 -0.046 0.000 0.827 709 A HN 0.599 nan 8.150 nan 0.000 0.450 710 L N -0.720 120.455 121.223 -0.081 0.000 2.217 710 L HA -0.087 4.253 4.340 0.000 0.000 0.211 710 L C 1.091 177.921 176.870 -0.066 0.000 1.107 710 L CA 0.829 55.602 54.840 -0.113 0.000 0.783 710 L CB -0.324 41.629 42.059 -0.177 0.000 0.919 710 L HN 0.366 nan 8.230 nan 0.000 0.442 711 N N 0.128 118.811 118.700 -0.028 0.000 2.251 711 N HA 0.020 4.760 4.740 0.000 0.000 0.217 711 N C 1.278 176.778 175.510 -0.018 0.000 1.124 711 N CA 0.045 53.075 53.050 -0.033 0.000 0.843 711 N CB 0.224 38.687 38.487 -0.040 0.000 1.024 711 N HN 0.424 nan 8.380 nan 0.000 0.501 712 R N -0.534 119.956 120.500 -0.017 0.000 2.323 712 R HA 0.168 4.508 4.340 0.000 0.000 0.198 712 R C 0.291 176.588 176.300 -0.004 0.000 0.988 712 R CA 0.624 56.721 56.100 -0.005 0.000 1.041 712 R CB -0.056 30.238 30.300 -0.010 0.000 0.926 712 R HN -0.053 nan 8.270 nan 0.000 0.476 713 N N 0.764 119.457 118.700 -0.012 0.000 2.204 713 N HA 0.015 4.755 4.740 0.000 0.000 0.219 713 N C 0.209 175.720 175.510 0.002 0.000 1.151 713 N CA 0.307 53.351 53.050 -0.009 0.000 0.867 713 N CB 1.116 39.588 38.487 -0.025 0.000 1.043 713 N HN 0.464 nan 8.380 nan 0.000 0.516 714 Q N 0.000 119.808 119.800 0.013 0.000 2.315 714 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 714 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 714 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 714 Q HN 0.000 nan 8.270 nan 0.000 0.481