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 1ezu_1_C DATA FIRST_RESID 416 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGDEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 416 I HA 0.000 nan 4.170 nan 0.000 0.288 416 I C 0.000 176.121 176.117 0.007 0.000 1.063 416 I CA 0.000 61.301 61.300 0.002 0.000 1.566 416 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 417 V N 4.404 124.336 119.914 0.030 0.000 2.732 417 V HA 0.454 4.573 4.120 -0.001 0.000 0.297 417 V C 1.440 177.554 176.094 0.034 0.000 1.060 417 V CA 1.168 63.486 62.300 0.030 0.000 1.038 417 V CB 1.376 33.220 31.823 0.035 0.000 1.003 417 V HN 1.085 nan 8.190 nan 0.000 0.481 418 G N 3.340 112.155 108.800 0.025 0.000 2.203 418 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.263 418 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.263 418 G C 0.567 175.495 174.900 0.048 0.000 1.012 418 G CA 0.454 45.569 45.100 0.025 0.000 0.749 418 G HN 1.307 nan 8.290 nan 0.000 0.512 419 G N -0.668 108.153 108.800 0.034 0.000 2.574 419 G HA2 0.800 4.759 3.960 -0.001 0.000 0.248 419 G HA3 0.800 4.759 3.960 -0.001 0.000 0.248 419 G C -0.318 174.646 174.900 0.107 0.000 1.422 419 G CA -0.372 44.742 45.100 0.024 0.000 1.051 419 G HN 1.387 nan 8.290 nan 0.000 0.560 420 Y N -3.324 116.967 120.300 -0.016 0.000 2.544 420 Y HA 0.625 5.174 4.550 -0.001 0.000 0.342 420 Y C -0.235 175.648 175.900 -0.028 0.000 1.062 420 Y CA -1.357 56.734 58.100 -0.016 0.000 1.023 420 Y CB 0.567 39.022 38.460 -0.009 0.000 1.308 420 Y HN 0.432 nan 8.280 nan 0.000 0.457 421 T N 2.945 117.574 114.554 0.125 0.000 2.867 421 T HA 0.129 4.478 4.350 -0.001 0.000 0.297 421 T C -0.073 174.693 174.700 0.111 0.000 0.989 421 T CA -0.049 62.074 62.100 0.038 0.000 1.159 421 T CB -0.518 68.395 68.868 0.075 0.000 0.928 421 T HN 0.771 nan 8.240 nan 0.000 0.538 422 c N 4.689 123.267 118.600 -0.037 0.000 2.653 422 c HA 0.145 4.714 4.570 -0.001 0.000 0.421 422 c C 1.254 175.461 174.090 0.194 0.000 1.334 422 c CA -0.719 55.632 56.329 0.037 0.000 1.885 422 c CB -0.659 41.793 42.510 -0.098 0.000 2.645 422 c HN 0.777 nan 8.230 nan 0.000 0.601 423 Q N 1.758 121.657 119.800 0.164 0.000 2.361 423 Q HA 0.101 4.441 4.340 -0.001 0.000 0.276 423 Q C 0.370 176.408 176.000 0.063 0.000 1.022 423 Q CA 0.026 55.891 55.803 0.103 0.000 0.898 423 Q CB 0.642 29.416 28.738 0.061 0.000 1.246 423 Q HN 0.799 nan 8.270 nan 0.000 0.410 424 E N 3.384 123.505 120.200 -0.131 0.000 2.565 424 E HA -0.193 4.156 4.350 -0.001 0.000 0.268 424 E C -0.363 176.148 176.600 -0.149 0.000 1.000 424 E CA 0.192 56.319 56.400 -0.456 0.000 0.964 424 E CB 0.010 29.424 29.700 -0.477 0.000 0.955 424 E HN 0.548 nan 8.360 nan 0.000 0.459 425 N N 0.837 119.487 118.700 -0.084 0.000 2.712 425 N HA -0.238 4.501 4.740 -0.001 0.000 0.263 425 N C -0.175 175.316 175.510 -0.032 0.000 0.954 425 N CA 1.280 54.319 53.050 -0.019 0.000 0.812 425 N CB -1.233 37.236 38.487 -0.030 0.000 0.912 425 N HN 0.685 nan 8.380 nan 0.000 0.551 426 S N -3.133 112.546 115.700 -0.034 0.000 2.603 426 S HA 0.238 4.707 4.470 -0.001 0.000 0.232 426 S C 0.373 174.895 174.600 -0.130 0.000 1.016 426 S CA -0.243 57.928 58.200 -0.048 0.000 0.976 426 S CB 0.864 64.060 63.200 -0.006 0.000 0.921 426 S HN 0.004 nan 8.310 nan 0.000 0.516 427 V N 3.479 123.250 119.914 -0.238 0.000 2.361 427 V HA 0.392 4.512 4.120 -0.001 0.000 0.252 427 V C -2.125 173.616 176.094 -0.588 0.000 0.986 427 V CA -1.434 60.516 62.300 -0.584 0.000 1.033 427 V CB 0.918 32.462 31.823 -0.466 0.000 1.282 427 V HN 0.186 nan 8.190 nan 0.000 0.514 428 P HA -0.151 nan 4.420 nan 0.000 0.220 428 P C 1.299 178.535 177.300 -0.107 0.000 1.148 428 P CA 1.287 64.283 63.100 -0.173 0.000 0.803 428 P CB 0.001 31.669 31.700 -0.054 0.000 0.782 429 Y N -0.750 119.575 120.300 0.042 0.000 2.395 429 Y HA 0.142 4.692 4.550 -0.001 0.000 0.293 429 Y C 1.273 177.205 175.900 0.052 0.000 1.123 429 Y CA -0.754 57.372 58.100 0.044 0.000 1.227 429 Y CB -1.881 36.599 38.460 0.033 0.000 1.012 429 Y HN -0.120 nan 8.280 nan 0.000 0.552 430 Q N 2.374 122.170 119.800 -0.006 0.000 2.349 430 Q HA 0.334 4.673 4.340 -0.001 0.000 0.287 430 Q C -0.312 175.793 176.000 0.175 0.000 1.044 430 Q CA 0.285 56.152 55.803 0.107 0.000 0.918 430 Q CB 0.961 29.642 28.738 -0.096 0.000 1.242 430 Q HN 0.396 nan 8.270 nan 0.000 0.405 431 V N 0.235 120.284 119.914 0.226 0.000 3.160 431 V HA 0.890 5.009 4.120 -0.001 0.000 0.310 431 V C -1.156 175.105 176.094 0.279 0.000 1.181 431 V CA -0.304 62.127 62.300 0.218 0.000 1.047 431 V CB 2.152 34.038 31.823 0.106 0.000 1.068 431 V HN 0.786 nan 8.190 nan 0.000 0.441 432 S N 1.939 117.711 115.700 0.119 0.000 2.561 432 S HA 0.721 5.190 4.470 -0.001 0.000 0.303 432 S C -0.907 173.571 174.600 -0.203 0.000 1.110 432 S CA -0.743 57.468 58.200 0.017 0.000 1.034 432 S CB 0.947 64.026 63.200 -0.202 0.000 1.010 432 S HN 0.884 nan 8.310 nan 0.000 0.482 433 L N 4.396 125.366 121.223 -0.421 0.000 2.292 433 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 433 L C 0.386 176.860 176.870 -0.661 0.000 1.065 433 L CA -0.600 53.876 54.840 -0.605 0.000 0.806 433 L CB 1.100 42.605 42.059 -0.924 0.000 1.175 433 L HN 0.735 nan 8.230 nan 0.000 0.431 438 G N 1.169 109.966 108.800 -0.005 0.000 3.324 438 G HA2 0.523 4.483 3.960 -0.001 0.000 0.251 438 G HA3 0.523 4.483 3.960 -0.001 0.000 0.251 438 G C -0.246 174.793 174.900 0.232 0.000 1.072 438 G CA 0.257 45.431 45.100 0.123 0.000 0.787 438 G HN 0.551 nan 8.290 nan 0.000 0.537 439 Y N -2.488 117.827 120.300 0.026 0.000 2.713 439 Y HA 0.619 5.168 4.550 -0.001 0.000 0.335 439 Y C -0.862 175.111 175.900 0.121 0.000 1.222 439 Y CA -2.650 55.481 58.100 0.051 0.000 1.061 439 Y CB 0.379 38.875 38.460 0.060 0.000 1.314 439 Y HN 0.069 nan 8.280 nan 0.000 0.453 440 H N 1.666 120.730 119.070 -0.009 0.000 2.690 440 H HA 0.393 4.948 4.556 -0.001 0.000 0.314 440 H C -0.208 175.126 175.328 0.009 0.000 1.069 440 H CA -0.042 55.920 56.048 -0.144 0.000 1.436 440 H CB 0.622 30.274 29.762 -0.184 0.000 1.462 440 H HN 0.645 nan 8.280 nan 0.000 0.511 441 F N 1.117 120.654 119.950 -0.689 0.000 2.778 441 F HA 0.438 4.965 4.527 -0.001 0.000 0.314 441 F C -0.407 175.126 175.800 -0.445 0.000 1.073 441 F CA -0.780 56.976 58.000 -0.407 0.000 1.218 441 F CB -0.026 38.761 39.000 -0.355 0.000 1.037 441 F HN 0.430 nan 8.300 nan 0.000 0.594 442 c N 0.577 118.398 118.600 -1.299 0.000 3.311 442 c HA 0.785 5.355 4.570 -0.001 0.000 0.325 442 c C 0.720 174.502 174.090 -0.513 0.000 1.352 442 c CA -0.627 55.272 56.329 -0.716 0.000 1.308 442 c CB 1.163 43.332 42.510 -0.568 0.000 1.619 442 c HN 0.686 nan 8.230 nan 0.000 0.469 443 G N -0.229 108.491 108.800 -0.134 0.000 2.557 443 G HA2 0.798 4.757 3.960 -0.001 0.000 0.302 443 G HA3 0.798 4.757 3.960 -0.001 0.000 0.302 443 G C -0.227 174.658 174.900 -0.024 0.000 1.311 443 G CA 0.217 45.343 45.100 0.044 0.000 1.030 443 G HN 1.435 nan 8.290 nan 0.000 0.509 444 G N -2.019 106.813 108.800 0.053 0.000 2.495 444 G HA2 0.541 4.501 3.960 -0.001 0.000 0.294 444 G HA3 0.541 4.501 3.960 -0.001 0.000 0.294 444 G C -1.409 173.552 174.900 0.102 0.000 1.397 444 G CA -0.254 44.870 45.100 0.040 0.000 0.790 444 G HN 0.937 nan 8.290 nan 0.000 0.486 445 S N -0.903 114.853 115.700 0.094 0.000 2.547 445 S HA 0.591 5.060 4.470 -0.001 0.000 0.281 445 S C -1.138 173.530 174.600 0.113 0.000 1.118 445 S CA -0.496 57.780 58.200 0.127 0.000 0.947 445 S CB 1.852 65.085 63.200 0.056 0.000 1.053 445 S HN 0.773 nan 8.310 nan 0.000 0.482 446 L N 4.120 125.430 121.223 0.146 0.000 2.292 446 L HA 0.561 4.901 4.340 -0.001 0.000 0.284 446 L C 0.429 177.365 176.870 0.109 0.000 1.065 446 L CA 0.045 54.961 54.840 0.126 0.000 0.806 446 L CB 0.506 42.644 42.059 0.131 0.000 1.175 446 L HN 0.843 nan 8.230 nan 0.000 0.431 447 I N 0.846 121.480 120.570 0.107 0.000 4.032 447 I HA 0.449 4.618 4.170 -0.001 0.000 0.313 447 I C -0.121 176.045 176.117 0.081 0.000 1.272 447 I CA -0.253 61.092 61.300 0.075 0.000 1.307 447 I CB 0.144 38.176 38.000 0.054 0.000 1.155 447 I HN 0.668 nan 8.210 nan 0.000 0.431 448 N N -0.019 118.755 118.700 0.123 0.000 2.825 448 N HA 0.136 4.875 4.740 -0.001 0.000 0.253 448 N C -0.434 175.152 175.510 0.127 0.000 1.426 448 N CA -0.300 52.821 53.050 0.118 0.000 0.851 448 N CB 0.740 39.303 38.487 0.127 0.000 1.470 448 N HN 0.073 nan 8.380 nan 0.000 0.517 449 D N -1.630 118.830 120.400 0.099 0.000 2.420 449 D HA -0.157 4.483 4.640 -0.001 0.000 0.233 449 D C 0.690 177.020 176.300 0.051 0.000 1.017 449 D CA 1.087 55.130 54.000 0.071 0.000 0.951 449 D CB 0.139 40.971 40.800 0.054 0.000 0.877 449 D HN 0.672 nan 8.370 nan 0.000 0.528 450 Q N -1.929 117.918 119.800 0.078 0.000 2.043 450 Q HA 0.209 4.549 4.340 -0.001 0.000 0.219 450 Q C -1.150 174.698 176.000 -0.252 0.000 0.762 450 Q CA -0.472 55.289 55.803 -0.069 0.000 0.943 450 Q CB 0.629 29.332 28.738 -0.058 0.000 1.194 450 Q HN 0.280 nan 8.270 nan 0.000 0.447 451 W N 0.321 121.614 121.300 -0.012 0.000 2.739 451 W HA 0.622 5.281 4.660 -0.001 0.000 0.331 451 W C -0.854 175.656 176.519 -0.014 0.000 1.049 451 W CA -0.633 56.698 57.345 -0.023 0.000 1.234 451 W CB 1.629 31.062 29.460 -0.045 0.000 1.404 451 W HN -0.273 nan 8.180 nan 0.000 0.477 452 V N 3.418 123.436 119.914 0.173 0.000 2.715 452 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 452 V C -0.626 175.546 176.094 0.130 0.000 1.054 452 V CA -1.193 61.176 62.300 0.114 0.000 0.928 452 V CB 1.865 33.712 31.823 0.039 0.000 1.007 452 V HN 0.240 nan 8.190 nan 0.000 0.437 453 V N 3.013 122.983 119.914 0.093 0.000 2.378 453 V HA 0.627 4.746 4.120 -0.001 0.000 0.288 453 V C 0.144 176.263 176.094 0.041 0.000 1.016 453 V CA 0.130 62.475 62.300 0.075 0.000 0.840 453 V CB 1.348 33.208 31.823 0.062 0.000 0.994 453 V HN 0.981 nan 8.190 nan 0.000 0.431 454 S N 3.621 119.334 115.700 0.021 0.000 3.137 454 S HA 0.938 5.407 4.470 -0.001 0.000 0.292 454 S C -0.340 174.223 174.600 -0.061 0.000 1.041 454 S CA 0.144 58.327 58.200 -0.029 0.000 0.956 454 S CB 1.766 64.927 63.200 -0.065 0.000 1.360 454 S HN 1.039 nan 8.310 nan 0.000 0.690 455 A N 0.136 122.869 122.820 -0.145 0.000 2.337 455 A HA 0.793 5.112 4.320 -0.001 0.000 0.329 455 A C 0.918 178.307 177.584 -0.325 0.000 1.146 455 A CA 0.000 51.905 52.037 -0.221 0.000 0.800 455 A CB 0.907 19.759 19.000 -0.247 0.000 1.220 455 A HN 1.241 nan 8.150 nan 0.000 0.472 456 A N 1.088 123.647 122.820 -0.435 0.000 1.978 456 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 456 A C 1.744 179.033 177.584 -0.492 0.000 1.170 456 A CA 1.993 53.650 52.037 -0.632 0.000 0.636 456 A CB -1.061 17.091 19.000 -1.413 0.000 0.810 456 A HN 1.113 nan 8.150 nan 0.000 0.448 457 H N -2.167 116.694 119.070 -0.350 0.000 2.546 457 H HA -0.019 4.537 4.556 -0.001 0.000 0.277 457 H C 1.395 176.777 175.328 0.091 0.000 1.004 457 H CA 1.220 57.269 56.048 0.001 0.000 1.231 457 H CB -0.750 29.087 29.762 0.124 0.000 1.382 457 H HN 0.403 nan 8.280 nan 0.000 0.580 458 c N 1.462 119.874 118.600 -0.314 0.000 2.546 458 c HA 0.049 4.619 4.570 -0.001 0.000 0.275 458 c C 0.850 175.014 174.090 0.124 0.000 1.393 458 c CA -0.634 55.675 56.329 -0.034 0.000 1.703 458 c CB -2.588 39.848 42.510 -0.123 0.000 1.710 458 c HN 0.509 nan 8.230 nan 0.000 0.581 459 Y N 2.683 122.975 120.300 -0.014 0.000 2.597 459 Y HA 0.267 4.816 4.550 -0.001 0.000 0.336 459 Y C 0.409 176.288 175.900 -0.034 0.000 1.216 459 Y CA 0.931 59.030 58.100 -0.003 0.000 1.463 459 Y CB 0.145 38.605 38.460 -0.000 0.000 1.303 459 Y HN 0.242 nan 8.280 nan 0.000 0.576 460 K N 2.489 122.336 120.400 -0.921 0.000 2.546 460 K HA 0.178 4.497 4.320 -0.001 0.000 0.264 460 K C 0.510 176.630 176.600 -0.800 0.000 0.937 460 K CA -0.086 55.790 56.287 -0.685 0.000 0.833 460 K CB 2.024 34.201 32.500 -0.539 0.000 1.378 460 K HN 0.656 nan 8.250 nan 0.000 0.432 461 S N 0.967 116.408 115.700 -0.432 0.000 2.382 461 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 461 S C 0.770 175.246 174.600 -0.207 0.000 1.027 461 S CA 0.780 58.836 58.200 -0.240 0.000 0.991 461 S CB -0.001 63.156 63.200 -0.073 0.000 0.823 461 S HN 0.372 nan 8.310 nan 0.000 0.469 462 R N 0.832 121.209 120.500 -0.205 0.000 2.393 462 R HA 0.676 5.016 4.340 -0.001 0.000 0.315 462 R C -1.151 175.050 176.300 -0.165 0.000 0.952 462 R CA -0.715 55.293 56.100 -0.153 0.000 0.842 462 R CB 1.034 31.268 30.300 -0.109 0.000 1.163 462 R HN 0.382 nan 8.270 nan 0.000 0.450 463 I N 1.859 122.356 120.570 -0.122 0.000 2.569 463 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 463 I C -0.350 175.718 176.117 -0.081 0.000 1.088 463 I CA -0.705 60.554 61.300 -0.067 0.000 1.047 463 I CB 2.778 40.757 38.000 -0.035 0.000 1.237 463 I HN 0.287 nan 8.210 nan 0.000 0.421 464 Q N 5.993 125.736 119.800 -0.094 0.000 2.322 464 Q HA 0.573 4.912 4.340 -0.001 0.000 0.265 464 Q C -1.209 174.685 176.000 -0.176 0.000 0.985 464 Q CA -0.718 55.002 55.803 -0.137 0.000 0.849 464 Q CB 2.391 31.020 28.738 -0.181 0.000 1.274 464 Q HN 0.610 nan 8.270 nan 0.000 0.449 465 V N 2.325 122.151 119.914 -0.146 0.000 2.439 465 V HA 0.652 4.771 4.120 -0.001 0.000 0.282 465 V C -0.656 175.357 176.094 -0.135 0.000 1.039 465 V CA -0.482 61.733 62.300 -0.141 0.000 0.913 465 V CB 1.400 33.171 31.823 -0.087 0.000 0.983 465 V HN 0.855 nan 8.190 nan 0.000 0.460 469 G N -0.004 108.876 108.800 0.133 0.000 2.258 469 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.274 469 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.274 469 G C 0.101 175.097 174.900 0.159 0.000 1.021 469 G CA 0.513 45.684 45.100 0.119 0.000 0.798 469 G HN 0.511 nan 8.290 nan 0.000 0.507 470 E N -1.317 119.017 120.200 0.223 0.000 2.283 470 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 470 E C 0.771 177.622 176.600 0.418 0.000 1.045 470 E CA -0.637 55.917 56.400 0.257 0.000 0.884 470 E CB 1.376 31.155 29.700 0.133 0.000 1.106 470 E HN 0.427 nan 8.360 nan 0.000 0.408 471 H N 1.359 120.602 119.070 0.288 0.000 1.933 471 H HA 0.094 4.649 4.556 -0.001 0.000 0.174 471 H C -0.257 175.283 175.328 0.354 0.000 0.918 471 H CA -0.020 56.205 56.048 0.294 0.000 0.958 471 H CB 0.986 30.829 29.762 0.134 0.000 1.056 471 H HN 0.456 nan 8.280 nan 0.000 0.350 472 N N 1.545 120.410 118.700 0.275 0.000 2.527 472 N HA 0.162 4.901 4.740 -0.001 0.000 0.236 472 N C 0.893 176.420 175.510 0.029 0.000 0.999 472 N CA -0.147 52.998 53.050 0.160 0.000 0.935 472 N CB 0.793 39.364 38.487 0.140 0.000 1.132 472 N HN 0.282 nan 8.380 nan 0.000 0.511 473 I N 3.046 123.528 120.570 -0.146 0.000 2.567 473 I HA -0.184 3.985 4.170 -0.001 0.000 0.257 473 I C 0.927 176.921 176.117 -0.204 0.000 1.184 473 I CA 0.893 61.940 61.300 -0.421 0.000 1.451 473 I CB 0.119 37.464 38.000 -1.091 0.000 1.089 473 I HN 0.640 nan 8.210 nan 0.000 0.441 474 N N -0.653 117.988 118.700 -0.098 0.000 2.388 474 N HA 0.096 4.835 4.740 -0.001 0.000 0.176 474 N C 0.342 175.853 175.510 0.002 0.000 1.062 474 N CA 0.301 53.328 53.050 -0.039 0.000 0.895 474 N CB 0.752 39.226 38.487 -0.022 0.000 1.018 474 N HN 0.117 nan 8.380 nan 0.000 0.456 475 V N 0.757 120.680 119.914 0.016 0.000 3.193 475 V HA 0.443 4.562 4.120 -0.001 0.000 0.320 475 V C -0.666 175.448 176.094 0.033 0.000 1.112 475 V CA -0.829 61.487 62.300 0.027 0.000 1.026 475 V CB 2.357 34.200 31.823 0.034 0.000 1.128 475 V HN -0.069 nan 8.190 nan 0.000 0.452 476 L N 1.953 123.188 121.223 0.020 0.000 2.298 476 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 476 L C 0.563 177.432 176.870 -0.002 0.000 1.013 476 L CA 0.002 54.842 54.840 0.000 0.000 0.824 476 L CB 1.548 43.593 42.059 -0.023 0.000 1.221 476 L HN 0.758 nan 8.230 nan 0.000 0.418 477 E N 2.164 122.365 120.200 0.001 0.000 2.307 477 E HA 0.189 4.539 4.350 -0.001 0.000 0.195 477 E C 1.284 177.873 176.600 -0.020 0.000 0.975 477 E CA 0.601 57.002 56.400 0.003 0.000 0.878 477 E CB 0.485 30.203 29.700 0.029 0.000 0.845 477 E HN 0.952 nan 8.360 nan 0.000 0.488 478 G N 1.273 110.046 108.800 -0.045 0.000 2.176 478 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.232 478 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.232 478 G C 0.532 175.403 174.900 -0.049 0.000 0.986 478 G CA 0.388 45.453 45.100 -0.059 0.000 0.643 478 G HN 0.165 nan 8.290 nan 0.000 0.522 479 D N 1.158 121.542 120.400 -0.028 0.000 2.367 479 D HA 0.120 4.759 4.640 -0.001 0.000 0.207 479 D C 1.237 177.534 176.300 -0.006 0.000 1.034 479 D CA 0.386 54.381 54.000 -0.009 0.000 0.861 479 D CB 0.178 40.987 40.800 0.016 0.000 0.943 479 D HN 0.707 nan 8.370 nan 0.000 0.515 480 E N 0.900 121.077 120.200 -0.039 0.000 2.418 480 E HA 0.123 4.472 4.350 -0.001 0.000 0.261 480 E C -0.004 176.539 176.600 -0.095 0.000 1.070 480 E CA 0.309 56.680 56.400 -0.048 0.000 0.931 480 E CB 0.942 30.537 29.700 -0.174 0.000 0.954 480 E HN 0.087 nan 8.360 nan 0.000 0.439 481 Q N 1.228 121.054 119.800 0.043 0.000 2.309 481 Q HA 0.272 4.612 4.340 -0.001 0.000 0.254 481 Q C -1.607 174.605 176.000 0.352 0.000 0.938 481 Q CA -0.454 55.394 55.803 0.075 0.000 0.789 481 Q CB 1.161 29.939 28.738 0.066 0.000 1.313 481 Q HN 0.347 nan 8.270 nan 0.000 0.438 482 F N 2.655 122.590 119.950 -0.025 0.000 2.361 482 F HA 0.434 4.961 4.527 -0.001 0.000 0.364 482 F C -0.004 175.775 175.800 -0.035 0.000 1.120 482 F CA -1.113 56.867 58.000 -0.033 0.000 1.102 482 F CB 1.242 40.221 39.000 -0.034 0.000 1.183 482 F HN 0.113 nan 8.300 nan 0.000 0.476 483 V N 3.807 123.787 119.914 0.110 0.000 2.531 483 V HA 0.366 4.485 4.120 -0.001 0.000 0.301 483 V C -0.058 176.019 176.094 -0.027 0.000 1.034 483 V CA -1.156 61.160 62.300 0.028 0.000 0.865 483 V CB 1.757 33.582 31.823 0.002 0.000 0.995 483 V HN 0.493 nan 8.190 nan 0.000 0.424 484 N N 2.821 121.502 118.700 -0.033 0.000 2.520 484 N HA 0.438 5.177 4.740 -0.001 0.000 0.273 484 N C 0.285 175.746 175.510 -0.081 0.000 1.155 484 N CA -0.045 52.970 53.050 -0.058 0.000 0.967 484 N CB 1.853 40.313 38.487 -0.045 0.000 1.092 484 N HN 0.942 nan 8.380 nan 0.000 0.457 485 A N 1.473 124.237 122.820 -0.094 0.000 2.520 485 A HA 0.379 4.698 4.320 -0.001 0.000 0.245 485 A C 1.065 178.583 177.584 -0.109 0.000 1.072 485 A CA 0.210 52.178 52.037 -0.115 0.000 0.761 485 A CB 0.114 19.050 19.000 -0.106 0.000 1.004 485 A HN 0.779 nan 8.150 nan 0.000 0.499 486 A N 2.938 125.674 122.820 -0.142 0.000 1.924 486 A HA 0.271 4.590 4.320 -0.001 0.000 0.211 486 A C 0.927 178.454 177.584 -0.095 0.000 1.198 486 A CA 0.899 52.867 52.037 -0.116 0.000 0.657 486 A CB 0.147 19.066 19.000 -0.134 0.000 0.852 486 A HN 0.706 nan 8.150 nan 0.000 0.454 487 K N 0.017 120.336 120.400 -0.134 0.000 2.507 487 K HA 0.611 4.930 4.320 -0.001 0.000 0.251 487 K C -1.762 174.820 176.600 -0.028 0.000 0.943 487 K CA -0.159 56.093 56.287 -0.059 0.000 0.794 487 K CB 2.165 34.638 32.500 -0.046 0.000 1.188 487 K HN 0.221 nan 8.250 nan 0.000 0.428 488 I N 4.932 125.545 120.570 0.072 0.000 2.354 488 I HA 0.367 4.536 4.170 -0.001 0.000 0.286 488 I C -0.456 175.806 176.117 0.242 0.000 1.007 488 I CA -0.614 60.774 61.300 0.146 0.000 1.167 488 I CB 0.943 39.033 38.000 0.151 0.000 1.320 488 I HN 0.415 nan 8.210 nan 0.000 0.458 489 I N 7.447 128.166 120.570 0.248 0.000 2.428 489 I HA 0.245 4.415 4.170 -0.001 0.000 0.279 489 I C -0.138 176.167 176.117 0.313 0.000 1.040 489 I CA -0.734 60.727 61.300 0.269 0.000 1.171 489 I CB 0.729 38.900 38.000 0.285 0.000 1.312 489 I HN 0.538 nan 8.210 nan 0.000 0.470 490 K N 4.205 124.736 120.400 0.219 0.000 2.154 490 K HA 0.297 4.616 4.320 -0.001 0.000 0.264 490 K C 0.290 177.019 176.600 0.214 0.000 1.008 490 K CA -0.733 55.657 56.287 0.172 0.000 0.937 490 K CB 0.962 33.464 32.500 0.002 0.000 1.002 490 K HN 0.423 nan 8.250 nan 0.000 0.469 491 H N 2.732 121.790 119.070 -0.020 0.000 3.094 491 H HA -0.035 4.520 4.556 -0.001 0.000 0.320 491 H C -1.701 173.546 175.328 -0.135 0.000 1.000 491 H CA -0.951 54.856 56.048 -0.401 0.000 1.413 491 H CB 0.890 30.298 29.762 -0.590 0.000 1.405 491 H HN 0.444 nan 8.280 nan 0.000 0.586 492 P HA -0.129 nan 4.420 nan 0.000 0.218 492 P C 0.791 178.085 177.300 -0.011 0.000 1.148 492 P CA 1.250 64.263 63.100 -0.146 0.000 0.822 492 P CB 0.300 31.872 31.700 -0.213 0.000 0.784 493 N N -1.278 117.498 118.700 0.128 0.000 2.320 493 N HA 0.047 4.786 4.740 -0.001 0.000 0.237 493 N C -0.649 174.977 175.510 0.194 0.000 1.129 493 N CA -0.651 52.502 53.050 0.173 0.000 0.854 493 N CB -0.817 37.773 38.487 0.171 0.000 1.083 493 N HN -0.086 nan 8.380 nan 0.000 0.504 494 F N 1.086 121.082 119.950 0.076 0.000 2.495 494 F HA 0.255 4.782 4.527 -0.001 0.000 0.365 494 F C -0.003 175.781 175.800 -0.027 0.000 1.090 494 F CA -0.861 57.134 58.000 -0.008 0.000 1.235 494 F CB 0.514 39.508 39.000 -0.008 0.000 1.119 494 F HN -0.003 nan 8.300 nan 0.000 0.562 495 D N 5.721 125.652 120.400 -0.781 0.000 2.414 495 D HA 0.203 4.842 4.640 -0.001 0.000 0.232 495 D C 0.976 176.619 176.300 -1.095 0.000 1.070 495 D CA -0.590 52.969 54.000 -0.735 0.000 0.839 495 D CB 0.874 41.459 40.800 -0.358 0.000 1.079 495 D HN 0.701 nan 8.370 nan 0.000 0.521 496 R N 2.967 122.863 120.500 -1.007 0.000 2.285 496 R HA -0.012 4.327 4.340 -0.001 0.000 0.213 496 R C 0.898 176.990 176.300 -0.347 0.000 1.068 496 R CA 0.542 56.254 56.100 -0.646 0.000 1.004 496 R CB 0.145 30.280 30.300 -0.274 0.000 0.873 496 R HN 0.085 nan 8.270 nan 0.000 0.467 497 K N 0.864 121.071 120.400 -0.322 0.000 2.262 497 K HA 0.014 4.333 4.320 -0.001 0.000 0.200 497 K C 1.372 177.818 176.600 -0.256 0.000 1.049 497 K CA 1.573 57.719 56.287 -0.233 0.000 0.979 497 K CB 0.601 32.993 32.500 -0.179 0.000 0.773 497 K HN 0.458 nan 8.250 nan 0.000 0.474 498 T N -2.707 111.673 114.554 -0.289 0.000 3.043 498 T HA 0.232 4.581 4.350 -0.001 0.000 0.272 498 T C 0.778 175.280 174.700 -0.331 0.000 0.990 498 T CA -0.277 61.650 62.100 -0.288 0.000 0.897 498 T CB 0.063 68.809 68.868 -0.202 0.000 1.111 498 T HN 0.136 nan 8.240 nan 0.000 0.529 499 L N 0.578 121.617 121.223 -0.307 0.000 3.843 499 L HA -0.173 4.166 4.340 -0.001 0.000 0.411 499 L C 0.034 176.907 176.870 0.004 0.000 1.205 499 L CA 0.012 54.776 54.840 -0.127 0.000 0.945 499 L CB -2.314 39.561 42.059 -0.307 0.000 1.929 499 L HN 0.374 nan 8.230 nan 0.000 0.934 500 N N 1.665 120.325 118.700 -0.067 0.000 2.529 500 N HA 0.237 4.976 4.740 -0.001 0.000 0.278 500 N C 0.605 176.176 175.510 0.101 0.000 1.146 500 N CA 0.130 53.184 53.050 0.008 0.000 0.980 500 N CB 0.431 38.890 38.487 -0.047 0.000 1.124 500 N HN 0.233 nan 8.380 nan 0.000 0.458 501 N N 0.783 119.527 118.700 0.074 0.000 2.714 501 N HA -0.259 4.480 4.740 -0.001 0.000 0.253 501 N C -1.179 174.303 175.510 -0.046 0.000 1.024 501 N CA 0.273 53.264 53.050 -0.098 0.000 0.726 501 N CB -1.479 36.789 38.487 -0.364 0.000 0.908 501 N HN 0.569 nan 8.380 nan 0.000 0.542 502 N N 1.199 119.915 118.700 0.027 0.000 2.739 502 N HA 0.428 5.167 4.740 -0.001 0.000 0.266 502 N C -0.459 174.916 175.510 -0.224 0.000 1.168 502 N CA -0.062 52.957 53.050 -0.051 0.000 1.055 502 N CB -0.024 38.554 38.487 0.152 0.000 1.393 502 N HN 0.588 nan 8.380 nan 0.000 0.514 503 I N 1.579 121.960 120.570 -0.316 0.000 2.827 503 I HA 0.491 4.660 4.170 -0.001 0.000 0.298 503 I C -1.617 174.477 176.117 -0.038 0.000 1.235 503 I CA -0.831 60.345 61.300 -0.208 0.000 1.021 503 I CB 1.786 39.561 38.000 -0.374 0.000 1.259 503 I HN 0.301 nan 8.210 nan 0.000 0.427 504 M N 6.979 126.625 119.600 0.078 0.000 2.520 504 M HA 0.584 5.063 4.480 -0.001 0.000 0.283 504 M C -2.312 174.104 176.300 0.194 0.000 1.237 504 M CA -0.593 54.809 55.300 0.171 0.000 0.885 504 M CB 2.310 34.941 32.600 0.052 0.000 1.727 504 M HN 0.509 nan 8.290 nan 0.000 0.468 505 L N 4.012 125.376 121.223 0.235 0.000 2.381 505 L HA 0.694 5.033 4.340 -0.001 0.000 0.268 505 L C -1.358 175.666 176.870 0.256 0.000 0.997 505 L CA -0.819 54.172 54.840 0.251 0.000 0.818 505 L CB 2.422 44.614 42.059 0.221 0.000 1.310 505 L HN 0.675 nan 8.230 nan 0.000 0.416 506 I N 2.402 123.085 120.570 0.189 0.000 2.533 506 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 506 I C -0.535 175.366 176.117 -0.360 0.000 1.056 506 I CA -0.618 60.658 61.300 -0.040 0.000 1.057 506 I CB 2.295 40.268 38.000 -0.045 0.000 1.240 506 I HN 0.448 nan 8.210 nan 0.000 0.423 507 K N 6.900 126.873 120.400 -0.711 0.000 2.213 507 K HA 0.556 4.875 4.320 -0.001 0.000 0.270 507 K C -0.923 175.335 176.600 -0.569 0.000 1.002 507 K CA -0.634 54.938 56.287 -1.192 0.000 0.868 507 K CB 1.160 32.780 32.500 -1.466 0.000 1.093 507 K HN 0.580 nan 8.250 nan 0.000 0.454 508 L N 3.300 124.246 121.223 -0.460 0.000 2.416 508 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 508 L C 1.738 178.483 176.870 -0.208 0.000 1.161 508 L CA -0.172 54.519 54.840 -0.249 0.000 0.845 508 L CB 1.190 43.147 42.059 -0.171 0.000 1.119 508 L HN 0.806 nan 8.230 nan 0.000 0.464 509 S N 0.428 116.044 115.700 -0.140 0.000 2.528 509 S HA -0.078 4.392 4.470 -0.001 0.000 0.244 509 S C 0.650 175.203 174.600 -0.078 0.000 0.982 509 S CA 0.611 58.749 58.200 -0.102 0.000 0.953 509 S CB -0.028 63.130 63.200 -0.070 0.000 0.754 509 S HN 0.657 nan 8.310 nan 0.000 0.529 510 S N 0.543 116.197 115.700 -0.078 0.000 2.552 510 S HA 0.604 5.074 4.470 -0.001 0.000 0.272 510 S C -3.238 171.333 174.600 -0.049 0.000 1.150 510 S CA -1.341 56.829 58.200 -0.050 0.000 0.849 510 S CB 1.294 64.476 63.200 -0.029 0.000 1.113 510 S HN 0.054 nan 8.310 nan 0.000 0.458 511 P HA 0.297 nan 4.420 nan 0.000 0.274 511 P C -0.641 176.657 177.300 -0.003 0.000 1.231 511 P CA -0.512 62.580 63.100 -0.014 0.000 0.790 511 P CB 0.491 32.192 31.700 0.003 0.000 0.951 512 V N -0.498 119.420 119.914 0.008 0.000 2.837 512 V HA 0.467 4.587 4.120 -0.001 0.000 0.310 512 V C -0.150 175.957 176.094 0.021 0.000 1.059 512 V CA -0.797 61.513 62.300 0.017 0.000 1.004 512 V CB 1.044 32.883 31.823 0.028 0.000 1.045 512 V HN 0.284 nan 8.190 nan 0.000 0.465 513 K N 3.926 124.338 120.400 0.019 0.000 2.267 513 K HA 0.523 4.842 4.320 -0.001 0.000 0.282 513 K C -0.820 175.794 176.600 0.023 0.000 1.078 513 K CA -0.254 56.044 56.287 0.017 0.000 0.903 513 K CB 1.007 33.513 32.500 0.010 0.000 1.111 513 K HN 0.602 nan 8.250 nan 0.000 0.475 514 L N 3.703 124.942 121.223 0.027 0.000 2.397 514 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 514 L C 0.495 177.381 176.870 0.025 0.000 1.148 514 L CA -0.084 54.775 54.840 0.032 0.000 0.825 514 L CB 0.221 42.302 42.059 0.037 0.000 1.117 514 L HN 0.838 nan 8.230 nan 0.000 0.456 515 N N 1.429 120.145 118.700 0.026 0.000 3.662 515 N HA 0.417 5.156 4.740 -0.001 0.000 0.343 515 N C 0.053 175.575 175.510 0.021 0.000 1.583 515 N CA -0.170 52.891 53.050 0.019 0.000 0.710 515 N CB 0.562 39.057 38.487 0.013 0.000 2.746 515 N HN 0.292 nan 8.380 nan 0.000 0.577 516 A N -1.337 121.491 122.820 0.014 0.000 2.030 516 A HA 0.313 4.632 4.320 -0.001 0.000 0.215 516 A C 2.283 179.871 177.584 0.008 0.000 1.164 516 A CA 1.481 53.524 52.037 0.011 0.000 0.697 516 A CB -0.958 18.045 19.000 0.004 0.000 0.827 516 A HN 0.718 nan 8.150 nan 0.000 0.457 517 R N -0.522 119.985 120.500 0.011 0.000 2.246 517 R HA 0.412 4.752 4.340 -0.001 0.000 0.199 517 R C 0.771 177.086 176.300 0.026 0.000 0.984 517 R CA 1.125 57.234 56.100 0.015 0.000 1.015 517 R CB -1.011 29.301 30.300 0.020 0.000 0.930 517 R HN 0.889 nan 8.270 nan 0.000 0.475 518 V N -0.321 119.612 119.914 0.032 0.000 2.445 518 V HA 0.823 4.942 4.120 -0.001 0.000 0.283 518 V C -1.068 175.058 176.094 0.053 0.000 1.014 518 V CA -0.405 61.923 62.300 0.046 0.000 0.852 518 V CB 0.851 32.706 31.823 0.054 0.000 1.021 518 V HN 0.729 nan 8.190 nan 0.000 0.435 519 A N 4.239 127.100 122.820 0.069 0.000 2.527 519 A HA 0.957 5.276 4.320 -0.001 0.000 0.293 519 A C -0.044 177.627 177.584 0.145 0.000 1.117 519 A CA -0.173 51.919 52.037 0.091 0.000 0.723 519 A CB 2.047 21.096 19.000 0.082 0.000 1.313 519 A HN 1.378 nan 8.150 nan 0.000 0.411 520 T N -1.435 113.196 114.554 0.129 0.000 2.922 520 T HA 0.576 4.925 4.350 -0.001 0.000 0.285 520 T C -0.162 174.613 174.700 0.125 0.000 1.005 520 T CA -0.504 61.674 62.100 0.130 0.000 1.061 520 T CB 1.253 70.172 68.868 0.085 0.000 1.007 520 T HN 1.515 nan 8.240 nan 0.000 0.502 521 V N 1.667 121.617 119.914 0.061 0.000 2.630 521 V HA 0.744 4.863 4.120 -0.001 0.000 0.305 521 V C 0.351 176.410 176.094 -0.059 0.000 1.046 521 V CA -0.794 61.462 62.300 -0.073 0.000 0.934 521 V CB 0.985 32.550 31.823 -0.430 0.000 1.003 521 V HN 1.379 nan 8.190 nan 0.000 0.451 522 A N 6.325 129.111 122.820 -0.057 0.000 2.388 522 A HA 0.602 4.921 4.320 -0.001 0.000 0.257 522 A C -0.139 177.417 177.584 -0.046 0.000 1.095 522 A CA -0.401 51.614 52.037 -0.036 0.000 0.791 522 A CB 0.107 19.094 19.000 -0.022 0.000 1.029 522 A HN 0.911 nan 8.150 nan 0.000 0.489 523 L N 2.288 123.495 121.223 -0.028 0.000 2.464 523 L HA 0.257 4.596 4.340 -0.001 0.000 0.264 523 L C -1.896 174.967 176.870 -0.012 0.000 1.199 523 L CA -1.626 53.203 54.840 -0.017 0.000 0.818 523 L CB 0.341 42.395 42.059 -0.008 0.000 1.102 523 L HN 0.463 nan 8.230 nan 0.000 0.473 524 P HA 0.061 nan 4.420 nan 0.000 0.271 524 P C -0.663 176.639 177.300 0.003 0.000 1.216 524 P CA -0.046 63.054 63.100 0.001 0.000 0.776 524 P CB 1.083 32.791 31.700 0.014 0.000 0.881 528 c N 2.144 120.744 118.600 0.000 0.000 2.388 528 c HA 0.877 5.446 4.570 -0.001 0.000 0.362 528 c C 1.217 175.305 174.090 -0.004 0.000 1.266 528 c CA 0.047 56.377 56.329 0.002 0.000 2.028 528 c CB -0.047 42.465 42.510 0.003 0.000 2.440 528 c HN 1.047 nan 8.230 nan 0.000 0.547 529 A N 4.908 127.723 122.820 -0.009 0.000 2.363 529 A HA 0.609 4.929 4.320 -0.001 0.000 0.270 529 A C -2.002 175.572 177.584 -0.017 0.000 1.121 529 A CA -0.709 51.318 52.037 -0.016 0.000 0.800 529 A CB -0.263 18.722 19.000 -0.026 0.000 1.052 529 A HN 0.750 nan 8.150 nan 0.000 0.493 533 G N 0.596 109.371 108.800 -0.042 0.000 2.213 533 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.236 533 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.236 533 G C 0.445 175.322 174.900 -0.039 0.000 0.991 533 G CA 0.532 45.609 45.100 -0.037 0.000 0.629 533 G HN 1.716 nan 8.290 nan 0.000 0.517 534 T N 2.971 117.499 114.554 -0.044 0.000 2.834 534 T HA 0.425 4.774 4.350 -0.001 0.000 0.298 534 T C 0.272 174.940 174.700 -0.054 0.000 0.966 534 T CA 0.130 62.206 62.100 -0.041 0.000 1.141 534 T CB 1.354 70.199 68.868 -0.039 0.000 0.905 534 T HN 0.245 nan 8.240 nan 0.000 0.535 535 Q N 1.940 121.719 119.800 -0.034 0.000 2.296 535 Q HA 0.305 4.644 4.340 -0.001 0.000 0.262 535 Q C -0.431 175.551 176.000 -0.030 0.000 0.981 535 Q CA -0.033 55.754 55.803 -0.027 0.000 0.905 535 Q CB 0.811 29.550 28.738 0.003 0.000 1.186 535 Q HN 0.760 nan 8.270 nan 0.000 0.399 536 c N 1.916 120.488 118.600 -0.047 0.000 2.973 536 c HA 0.630 5.199 4.570 -0.001 0.000 0.329 536 c C -0.335 173.741 174.090 -0.022 0.000 1.327 536 c CA -0.860 55.438 56.329 -0.050 0.000 1.632 536 c CB 1.680 44.126 42.510 -0.108 0.000 2.098 536 c HN 0.722 nan 8.230 nan 0.000 0.469 537 L N 2.208 123.424 121.223 -0.011 0.000 2.349 537 L HA 0.677 5.016 4.340 -0.001 0.000 0.278 537 L C -1.258 175.610 176.870 -0.003 0.000 0.996 537 L CA -0.219 54.632 54.840 0.018 0.000 0.825 537 L CB 0.868 42.967 42.059 0.068 0.000 1.243 537 L HN 0.705 nan 8.230 nan 0.000 0.412 538 I N 3.540 124.096 120.570 -0.024 0.000 2.525 538 I HA 0.563 4.732 4.170 -0.001 0.000 0.301 538 I C -0.055 176.030 176.117 -0.053 0.000 0.992 538 I CA -0.355 60.935 61.300 -0.017 0.000 1.162 538 I CB 2.159 40.159 38.000 -0.001 0.000 1.332 538 I HN 0.629 nan 8.210 nan 0.000 0.458 539 S N 2.406 118.075 115.700 -0.052 0.000 2.570 539 S HA 0.984 5.453 4.470 -0.001 0.000 0.270 539 S C -0.611 173.880 174.600 -0.181 0.000 1.149 539 S CA -0.611 57.489 58.200 -0.167 0.000 0.837 539 S CB 2.187 65.258 63.200 -0.215 0.000 1.124 539 S HN 1.278 nan 8.310 nan 0.000 0.465 540 G N -0.286 108.304 108.800 -0.349 0.000 2.339 540 G HA2 0.345 4.304 3.960 -0.001 0.000 0.302 540 G HA3 0.345 4.304 3.960 -0.001 0.000 0.302 540 G C -1.531 173.156 174.900 -0.355 0.000 1.425 540 G CA -0.880 44.033 45.100 -0.312 0.000 0.899 540 G HN 0.670 nan 8.290 nan 0.000 0.619 541 W N 1.452 122.686 121.300 -0.110 0.000 2.987 541 W HA 0.455 5.114 4.660 -0.001 0.000 0.441 541 W C 0.867 177.327 176.519 -0.097 0.000 0.853 541 W CA -0.107 57.115 57.345 -0.206 0.000 2.222 541 W CB 0.869 30.030 29.460 -0.497 0.000 1.139 541 W HN 0.789 nan 8.180 nan 0.000 0.819 542 G N 0.985 109.880 108.800 0.160 0.000 2.502 542 G HA2 0.047 4.006 3.960 -0.001 0.000 0.305 542 G HA3 0.047 4.006 3.960 -0.001 0.000 0.305 542 G C 0.056 175.014 174.900 0.098 0.000 1.190 542 G CA -0.548 44.650 45.100 0.163 0.000 0.933 542 G HN -0.035 nan 8.290 nan 0.000 0.503 543 N N -0.980 117.777 118.700 0.095 0.000 2.181 543 N HA -0.059 4.680 4.740 -0.001 0.000 0.251 543 N C 1.044 176.581 175.510 0.044 0.000 1.234 543 N CA 0.716 53.805 53.050 0.065 0.000 0.835 543 N CB 0.592 39.115 38.487 0.061 0.000 1.082 543 N HN 0.281 nan 8.380 nan 0.000 0.460 544 T N 2.224 116.797 114.554 0.033 0.000 3.040 544 T HA 0.289 4.639 4.350 -0.001 0.000 0.266 544 T C 0.070 174.782 174.700 0.020 0.000 1.005 544 T CA -0.154 61.959 62.100 0.021 0.000 0.906 544 T CB 0.109 68.986 68.868 0.015 0.000 1.082 544 T HN 0.291 nan 8.240 nan 0.000 0.531 545 L N 0.202 121.437 121.223 0.021 0.000 2.354 545 L HA 0.493 4.833 4.340 -0.001 0.000 0.269 545 L C 0.878 177.755 176.870 0.012 0.000 1.005 545 L CA -0.692 54.157 54.840 0.015 0.000 0.819 545 L CB 2.181 44.248 42.059 0.014 0.000 1.311 545 L HN -0.058 nan 8.230 nan 0.000 0.423 546 S N -0.575 115.128 115.700 0.005 0.000 2.388 546 S HA 0.021 4.490 4.470 -0.001 0.000 0.223 546 S C 0.589 175.183 174.600 -0.010 0.000 1.034 546 S CA 0.327 58.524 58.200 -0.005 0.000 0.963 546 S CB 0.160 63.355 63.200 -0.009 0.000 0.827 546 S HN 0.588 nan 8.310 nan 0.000 0.481 547 S N 0.977 116.674 115.700 -0.005 0.000 2.433 547 S HA 0.657 5.126 4.470 -0.001 0.000 0.310 547 S C 0.365 174.966 174.600 0.002 0.000 1.097 547 S CA -0.186 58.011 58.200 -0.004 0.000 1.103 547 S CB 1.072 64.270 63.200 -0.004 0.000 0.992 547 S HN 0.766 nan 8.310 nan 0.000 0.469 548 G N 1.678 110.480 108.800 0.004 0.000 2.756 548 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.678 548 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.678 548 G C -1.165 173.743 174.900 0.013 0.000 1.349 548 G CA -0.741 44.364 45.100 0.008 0.000 0.847 548 G HN 0.897 nan 8.290 nan 0.000 0.548 549 V N 0.596 120.520 119.914 0.016 0.000 2.540 549 V HA 0.744 4.864 4.120 -0.001 0.000 0.302 549 V C 0.037 176.146 176.094 0.025 0.000 1.035 549 V CA -0.374 61.941 62.300 0.024 0.000 0.873 549 V CB 2.010 33.848 31.823 0.026 0.000 0.992 549 V HN 1.124 nan 8.190 nan 0.000 0.428 550 N N 2.638 121.356 118.700 0.030 0.000 2.640 550 N HA 0.230 4.970 4.740 -0.001 0.000 0.262 550 N C -0.768 174.767 175.510 0.040 0.000 1.174 550 N CA -0.372 52.697 53.050 0.031 0.000 0.791 550 N CB 1.258 39.760 38.487 0.025 0.000 1.279 550 N HN 0.727 nan 8.380 nan 0.000 0.535 551 E N 3.252 123.480 120.200 0.046 0.000 2.070 551 E HA 0.231 4.580 4.350 -0.001 0.000 0.282 551 E C -1.979 174.654 176.600 0.055 0.000 1.104 551 E CA -1.611 54.824 56.400 0.059 0.000 0.876 551 E CB 0.523 30.262 29.700 0.064 0.000 1.055 551 E HN 0.502 nan 8.360 nan 0.000 0.401 552 P HA -0.011 nan 4.420 nan 0.000 0.270 552 P C -0.315 177.049 177.300 0.106 0.000 1.227 552 P CA -0.005 63.138 63.100 0.073 0.000 0.788 552 P CB 0.769 32.506 31.700 0.061 0.000 0.926 553 D N -0.845 119.613 120.400 0.096 0.000 2.379 553 D HA 0.130 4.769 4.640 -0.001 0.000 0.218 553 D C 0.212 176.617 176.300 0.175 0.000 1.006 553 D CA 0.619 54.675 54.000 0.093 0.000 0.893 553 D CB -0.010 40.824 40.800 0.057 0.000 1.019 553 D HN 0.189 nan 8.370 nan 0.000 0.503 554 L N 1.314 122.602 121.223 0.108 0.000 2.322 554 L HA 0.333 4.672 4.340 -0.001 0.000 0.279 554 L C -0.322 176.411 176.870 -0.229 0.000 1.036 554 L CA -1.249 53.566 54.840 -0.043 0.000 0.807 554 L CB 1.490 43.517 42.059 -0.053 0.000 1.226 554 L HN -0.061 nan 8.230 nan 0.000 0.433 555 L N 3.772 124.648 121.223 -0.577 0.000 2.615 555 L HA 0.001 4.340 4.340 -0.001 0.000 0.271 555 L C 0.189 176.701 176.870 -0.595 0.000 1.183 555 L CA 0.652 54.911 54.840 -0.969 0.000 0.933 555 L CB -0.090 41.361 42.059 -1.013 0.000 1.199 555 L HN 0.499 nan 8.230 nan 0.000 0.487 556 Q N 4.172 123.656 119.800 -0.527 0.000 2.312 556 Q HA 0.383 4.722 4.340 -0.001 0.000 0.236 556 Q C -0.593 175.148 176.000 -0.432 0.000 0.965 556 Q CA -0.233 55.345 55.803 -0.375 0.000 0.894 556 Q CB 1.629 30.216 28.738 -0.252 0.000 1.225 556 Q HN 0.756 nan 8.270 nan 0.000 0.478 557 c N 1.182 119.445 118.600 -0.561 0.000 3.080 557 c HA 0.820 5.389 4.570 -0.001 0.000 0.307 557 c C -1.043 172.636 174.090 -0.684 0.000 1.311 557 c CA -0.588 55.344 56.329 -0.662 0.000 1.533 557 c CB 2.011 43.964 42.510 -0.928 0.000 1.970 557 c HN 0.793 nan 8.230 nan 0.000 0.467 558 L N 2.063 123.084 121.223 -0.336 0.000 2.591 558 L HA 0.526 4.865 4.340 -0.001 0.000 0.257 558 L C -1.871 175.053 176.870 0.088 0.000 0.935 558 L CA 0.101 54.914 54.840 -0.045 0.000 0.873 558 L CB 2.030 44.100 42.059 0.018 0.000 1.397 558 L HN 0.681 nan 8.230 nan 0.000 0.414 559 D N 4.470 125.002 120.400 0.220 0.000 2.344 559 D HA 0.741 5.380 4.640 -0.001 0.000 0.239 559 D C -0.841 175.582 176.300 0.205 0.000 1.064 559 D CA -0.096 54.012 54.000 0.180 0.000 0.829 559 D CB 2.151 43.072 40.800 0.202 0.000 1.129 559 D HN 0.765 nan 8.370 nan 0.000 0.506 560 A N 3.488 126.338 122.820 0.050 0.000 2.572 560 A HA 0.744 5.063 4.320 -0.001 0.000 0.295 560 A C -2.921 174.534 177.584 -0.216 0.000 1.072 560 A CA -1.278 50.669 52.037 -0.149 0.000 0.691 560 A CB 2.685 21.538 19.000 -0.245 0.000 1.291 560 A HN 0.264 nan 8.150 nan 0.000 0.404 561 P HA 0.541 nan 4.420 nan 0.000 0.287 561 P C -0.869 176.292 177.300 -0.232 0.000 1.279 561 P CA -0.574 62.397 63.100 -0.215 0.000 0.867 561 P CB 1.063 32.662 31.700 -0.169 0.000 1.127 562 L N 1.896 123.022 121.223 -0.161 0.000 2.410 562 L HA 0.222 4.562 4.340 -0.001 0.000 0.273 562 L C 0.780 177.587 176.870 -0.105 0.000 1.144 562 L CA -0.310 54.449 54.840 -0.135 0.000 0.863 562 L CB -0.281 41.721 42.059 -0.094 0.000 1.140 562 L HN 0.224 nan 8.230 nan 0.000 0.463 563 L N 4.918 126.087 121.223 -0.091 0.000 2.399 563 L HA 0.398 4.738 4.340 -0.001 0.000 0.266 563 L C -2.023 174.832 176.870 -0.025 0.000 1.114 563 L CA -1.952 52.852 54.840 -0.059 0.000 0.804 563 L CB 0.778 42.807 42.059 -0.050 0.000 1.146 563 L HN 0.340 nan 8.230 nan 0.000 0.451 564 P HA -0.015 nan 4.420 nan 0.000 0.267 564 P C 0.146 177.454 177.300 0.012 0.000 1.205 564 P CA -0.036 63.063 63.100 -0.002 0.000 0.765 564 P CB 0.637 32.336 31.700 -0.002 0.000 0.828 565 Q N 3.803 123.614 119.800 0.019 0.000 2.173 565 Q HA -0.314 4.025 4.340 -0.001 0.000 0.208 565 Q C 1.689 177.711 176.000 0.037 0.000 0.989 565 Q CA 2.296 58.120 55.803 0.035 0.000 0.872 565 Q CB -0.376 28.382 28.738 0.034 0.000 0.909 565 Q HN 0.547 nan 8.270 nan 0.000 0.420 566 A N 1.370 124.205 122.820 0.025 0.000 1.873 566 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 566 A C 1.725 179.322 177.584 0.022 0.000 1.193 566 A CA 2.008 54.058 52.037 0.022 0.000 0.629 566 A CB -0.785 18.223 19.000 0.014 0.000 0.826 566 A HN 0.528 nan 8.150 nan 0.000 0.447 567 D N -0.867 119.542 120.400 0.016 0.000 2.144 567 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 567 D C 1.980 178.291 176.300 0.018 0.000 0.984 567 D CA 1.278 55.283 54.000 0.008 0.000 0.834 567 D CB -0.729 40.073 40.800 0.003 0.000 0.955 567 D HN 0.468 nan 8.370 nan 0.000 0.465 568 c N 1.081 119.709 118.600 0.047 0.000 2.436 568 c HA -0.123 4.447 4.570 -0.001 0.000 0.277 568 c C 2.605 176.773 174.090 0.129 0.000 1.241 568 c CA 0.905 57.294 56.329 0.100 0.000 1.721 568 c CB -0.845 41.728 42.510 0.105 0.000 2.043 568 c HN 0.302 nan 8.230 nan 0.000 0.472 569 E N 0.118 120.377 120.200 0.098 0.000 2.110 569 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 569 E C 2.309 178.948 176.600 0.064 0.000 0.988 569 E CA 1.354 57.813 56.400 0.100 0.000 0.804 569 E CB -0.218 29.524 29.700 0.070 0.000 0.745 569 E HN 0.732 nan 8.360 nan 0.000 0.458 570 A N 0.342 123.176 122.820 0.024 0.000 1.933 570 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 570 A C 2.279 179.825 177.584 -0.063 0.000 1.175 570 A CA 1.638 53.669 52.037 -0.011 0.000 0.628 570 A CB -0.326 18.664 19.000 -0.016 0.000 0.814 570 A HN 0.127 nan 8.150 nan 0.000 0.444 571 S N -1.869 113.761 115.700 -0.118 0.000 2.387 571 S HA 0.002 4.471 4.470 -0.001 0.000 0.226 571 S C -0.116 174.187 174.600 -0.495 0.000 1.026 571 S CA 0.774 58.758 58.200 -0.360 0.000 0.972 571 S CB -0.248 62.647 63.200 -0.508 0.000 0.814 571 S HN 0.611 nan 8.310 nan 0.000 0.477 572 Y N 0.861 121.180 120.300 0.031 0.000 2.748 572 Y HA 0.400 4.949 4.550 -0.002 0.000 0.359 572 Y C -2.948 172.997 175.900 0.076 0.000 1.030 572 Y CA -3.081 55.063 58.100 0.074 0.000 1.169 572 Y CB 0.100 38.658 38.460 0.163 0.000 1.127 572 Y HN 0.011 nan 8.280 nan 0.000 0.644 573 P HA 0.094 nan 4.420 nan 0.000 0.261 573 P C 0.902 178.257 177.300 0.092 0.000 1.203 573 P CA 1.176 64.330 63.100 0.090 0.000 0.767 573 P CB 0.565 32.290 31.700 0.041 0.000 0.785 574 G N 3.126 111.975 108.800 0.083 0.000 2.176 574 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.252 574 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.252 574 G C 0.702 175.639 174.900 0.063 0.000 1.024 574 G CA 0.111 45.246 45.100 0.059 0.000 0.755 574 G HN 0.563 nan 8.290 nan 0.000 0.507 575 K N -1.197 119.275 120.400 0.120 0.000 2.491 575 K HA 0.316 4.635 4.320 -0.001 0.000 0.211 575 K C 0.661 177.361 176.600 0.166 0.000 1.210 575 K CA -0.209 56.144 56.287 0.109 0.000 1.003 575 K CB 1.005 33.616 32.500 0.185 0.000 1.009 575 K HN 0.406 nan 8.250 nan 0.000 0.577 576 I N 3.248 123.932 120.570 0.191 0.000 2.291 576 I HA 0.016 4.185 4.170 -0.001 0.000 0.290 576 I C 0.801 176.990 176.117 0.122 0.000 1.050 576 I CA -0.347 61.069 61.300 0.194 0.000 1.245 576 I CB 1.178 39.300 38.000 0.204 0.000 1.405 576 I HN 0.098 nan 8.210 nan 0.000 0.478 577 T N 0.366 114.987 114.554 0.112 0.000 2.771 577 T HA 0.127 4.477 4.350 -0.001 0.000 0.290 577 T C 0.921 175.667 174.700 0.077 0.000 1.005 577 T CA -0.310 61.834 62.100 0.073 0.000 0.944 577 T CB 0.860 69.761 68.868 0.055 0.000 1.147 577 T HN 0.660 nan 8.240 nan 0.000 0.534 578 D N -0.678 119.752 120.400 0.050 0.000 2.347 578 D HA -0.071 4.568 4.640 -0.001 0.000 0.215 578 D C 1.085 177.417 176.300 0.053 0.000 0.976 578 D CA 0.577 54.601 54.000 0.040 0.000 0.884 578 D CB -0.739 40.067 40.800 0.010 0.000 0.915 578 D HN 0.749 nan 8.370 nan 0.000 0.526 579 N N -0.564 118.187 118.700 0.085 0.000 2.276 579 N HA 0.101 4.840 4.740 -0.001 0.000 0.212 579 N C -0.200 175.425 175.510 0.192 0.000 1.127 579 N CA -0.204 52.936 53.050 0.150 0.000 0.834 579 N CB 0.087 38.715 38.487 0.236 0.000 1.014 579 N HN 0.136 nan 8.380 nan 0.000 0.491 580 M N 0.247 119.943 119.600 0.160 0.000 2.602 580 M HA 0.525 5.004 4.480 -0.001 0.000 0.312 580 M C -1.281 175.104 176.300 0.141 0.000 1.181 580 M CA -1.203 54.205 55.300 0.180 0.000 0.910 580 M CB 2.857 35.589 32.600 0.220 0.000 1.723 580 M HN -0.084 nan 8.290 nan 0.000 0.459 581 V N 1.122 121.123 119.914 0.145 0.000 2.969 581 V HA 0.443 4.562 4.120 -0.001 0.000 0.304 581 V C -1.591 174.586 176.094 0.139 0.000 1.192 581 V CA -0.584 61.783 62.300 0.110 0.000 0.962 581 V CB 2.128 33.996 31.823 0.074 0.000 1.045 581 V HN 1.039 nan 8.190 nan 0.000 0.428 582 c N 5.517 124.175 118.600 0.095 0.000 2.347 582 c HA 0.673 5.242 4.570 -0.001 0.000 0.353 582 c C 0.179 174.283 174.090 0.023 0.000 1.273 582 c CA -0.513 55.882 56.329 0.110 0.000 1.861 582 c CB 0.506 43.071 42.510 0.092 0.000 2.420 582 c HN 0.647 nan 8.230 nan 0.000 0.542 583 V N 4.968 124.891 119.914 0.016 0.000 2.327 583 V HA 0.331 4.450 4.120 -0.001 0.000 0.272 583 V C -0.572 175.433 176.094 -0.149 0.000 1.019 583 V CA -0.247 61.914 62.300 -0.232 0.000 0.814 583 V CB -0.230 31.186 31.823 -0.678 0.000 1.040 583 V HN 0.681 nan 8.190 nan 0.000 0.440 584 F N 3.058 123.029 119.950 0.035 0.000 2.408 584 F HA 0.451 4.977 4.527 -0.001 0.000 0.344 584 F C 1.266 177.080 175.800 0.023 0.000 1.112 584 F CA -0.620 57.395 58.000 0.025 0.000 1.096 584 F CB 1.465 40.478 39.000 0.023 0.000 1.129 584 F HN 0.254 nan 8.300 nan 0.000 0.486 585 L N 2.245 123.566 121.223 0.165 0.000 2.362 585 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 585 L C 2.068 178.998 176.870 0.100 0.000 1.134 585 L CA 0.707 55.605 54.840 0.096 0.000 0.807 585 L CB -0.286 41.806 42.059 0.054 0.000 0.927 585 L HN 0.652 nan 8.230 nan 0.000 0.447 586 E N 0.547 120.829 120.200 0.137 0.000 2.299 586 E HA 0.056 4.405 4.350 -0.001 0.000 0.193 586 E C 1.020 177.664 176.600 0.074 0.000 0.998 586 E CA 0.791 57.242 56.400 0.084 0.000 0.851 586 E CB -0.192 29.541 29.700 0.056 0.000 0.795 586 E HN 0.257 nan 8.360 nan 0.000 0.492 587 G N 2.554 111.428 108.800 0.123 0.000 3.439 587 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.684 587 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.684 587 G C -0.668 174.264 174.900 0.052 0.000 1.005 587 G CA -0.211 44.948 45.100 0.099 0.000 0.837 587 G HN 0.153 nan 8.290 nan 0.000 0.470 588 K N 0.865 121.302 120.400 0.062 0.000 5.551 588 K HA -0.103 4.216 4.320 -0.001 0.000 0.637 588 K C -0.095 176.658 176.600 0.254 0.000 1.964 588 K CA 1.763 58.137 56.287 0.145 0.000 1.444 588 K CB -0.117 32.458 32.500 0.125 0.000 1.845 588 K HN 0.947 nan 8.250 nan 0.000 0.279 589 D N -0.017 120.484 120.400 0.168 0.000 2.779 589 D HA 0.403 5.042 4.640 -0.001 0.000 0.331 589 D C -1.003 175.371 176.300 0.123 0.000 1.331 589 D CA -0.374 53.722 54.000 0.160 0.000 0.866 589 D CB 1.602 42.478 40.800 0.127 0.000 1.409 589 D HN 0.258 nan 8.370 nan 0.000 0.486 590 S N -0.665 115.106 115.700 0.118 0.000 2.730 590 S HA 0.789 5.258 4.470 -0.001 0.000 0.284 590 S C -0.610 174.018 174.600 0.046 0.000 1.153 590 S CA -0.450 57.802 58.200 0.085 0.000 0.995 590 S CB 1.490 64.734 63.200 0.073 0.000 1.058 590 S HN 0.578 nan 8.310 nan 0.000 0.552 591 c N 0.010 118.639 118.600 0.048 0.000 3.272 591 c HA 0.393 4.962 4.570 -0.001 0.000 0.363 591 c C -1.568 172.568 174.090 0.076 0.000 1.514 591 c CA -0.653 55.706 56.329 0.049 0.000 1.185 591 c CB 0.750 43.287 42.510 0.046 0.000 1.716 591 c HN 0.846 nan 8.230 nan 0.000 0.440 592 Q N 0.977 120.827 119.800 0.082 0.000 2.362 592 Q HA 0.391 4.730 4.340 -0.001 0.000 0.305 592 Q C 0.937 177.031 176.000 0.156 0.000 1.120 592 Q CA 2.055 57.926 55.803 0.113 0.000 1.011 592 Q CB -0.219 28.580 28.738 0.101 0.000 1.048 592 Q HN 1.529 nan 8.270 nan 0.000 0.386 593 G N 2.675 111.586 108.800 0.186 0.000 2.211 593 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.201 593 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.201 593 G C 0.458 175.525 174.900 0.278 0.000 0.997 593 G CA 0.028 45.287 45.100 0.265 0.000 0.652 593 G HN 0.594 nan 8.290 nan 0.000 0.500 594 D N 0.977 121.486 120.400 0.181 0.000 2.346 594 D HA 0.122 4.762 4.640 -0.001 0.000 0.206 594 D C 1.754 178.121 176.300 0.111 0.000 1.001 594 D CA 0.970 55.058 54.000 0.147 0.000 0.871 594 D CB 0.282 41.144 40.800 0.104 0.000 0.943 594 D HN 0.635 nan 8.370 nan 0.000 0.518 595 S N -0.434 115.332 115.700 0.110 0.000 2.525 595 S HA 0.347 4.816 4.470 -0.001 0.000 0.285 595 S C 1.317 175.925 174.600 0.014 0.000 1.283 595 S CA 0.380 58.643 58.200 0.106 0.000 1.072 595 S CB 1.388 64.752 63.200 0.273 0.000 0.867 595 S HN 0.345 nan 8.310 nan 0.000 0.492 596 G N 2.456 111.261 108.800 0.008 0.000 2.238 596 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.217 596 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.217 596 G C 0.516 175.430 174.900 0.023 0.000 0.996 596 G CA -0.143 44.935 45.100 -0.036 0.000 0.632 596 G HN 1.385 nan 8.290 nan 0.000 0.503 597 G N 0.788 109.627 108.800 0.064 0.000 2.634 597 G HA2 0.570 4.530 3.960 -0.001 0.000 0.255 597 G HA3 0.570 4.530 3.960 -0.001 0.000 0.255 597 G C -2.151 172.812 174.900 0.105 0.000 1.205 597 G CA -0.403 44.753 45.100 0.093 0.000 0.884 597 G HN 0.294 nan 8.290 nan 0.000 0.549 598 P HA 0.353 nan 4.420 nan 0.000 0.277 598 P C -0.665 176.665 177.300 0.050 0.000 1.240 598 P CA -0.472 62.669 63.100 0.069 0.000 0.798 598 P CB 1.512 33.278 31.700 0.109 0.000 0.979 599 V N 3.176 123.082 119.914 -0.014 0.000 2.445 599 V HA 0.199 4.318 4.120 -0.001 0.000 0.283 599 V C -0.251 175.789 176.094 -0.090 0.000 1.014 599 V CA -0.547 61.707 62.300 -0.076 0.000 0.852 599 V CB 1.747 33.468 31.823 -0.171 0.000 1.021 599 V HN 0.228 nan 8.190 nan 0.000 0.435 600 V N 3.375 123.243 119.914 -0.077 0.000 2.435 600 V HA 0.543 4.662 4.120 -0.001 0.000 0.290 600 V C -0.121 175.940 176.094 -0.056 0.000 1.030 600 V CA -0.404 61.837 62.300 -0.097 0.000 0.881 600 V CB 1.724 33.469 31.823 -0.131 0.000 0.983 600 V HN 0.926 nan 8.190 nan 0.000 0.445 601 c N 3.270 121.836 118.600 -0.057 0.000 2.397 601 c HA 0.466 5.035 4.570 -0.001 0.000 0.325 601 c C 0.637 174.711 174.090 -0.027 0.000 1.201 601 c CA -1.220 55.086 56.329 -0.038 0.000 1.377 601 c CB -0.050 42.432 42.510 -0.047 0.000 2.038 601 c HN 1.081 nan 8.230 nan 0.000 0.457 602 N N 1.516 120.210 118.700 -0.010 0.000 2.735 602 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 602 N C 0.967 176.474 175.510 -0.005 0.000 1.083 602 N CA 1.166 54.214 53.050 -0.003 0.000 0.703 602 N CB -1.051 37.432 38.487 -0.006 0.000 1.005 602 N HN 1.657 nan 8.380 nan 0.000 0.550 603 G N -1.475 107.321 108.800 -0.007 0.000 2.159 603 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.256 603 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.256 603 G C -0.097 174.771 174.900 -0.053 0.000 0.977 603 G CA 0.770 45.862 45.100 -0.013 0.000 0.652 603 G HN 0.570 nan 8.290 nan 0.000 0.531 610 Q N 1.846 121.615 119.800 -0.051 0.000 2.297 610 Q HA 0.427 4.766 4.340 -0.001 0.000 0.203 610 Q C 0.713 176.717 176.000 0.007 0.000 0.931 610 Q CA 0.944 56.735 55.803 -0.020 0.000 0.885 610 Q CB 1.266 29.982 28.738 -0.037 0.000 0.991 610 Q HN 0.757 nan 8.270 nan 0.000 0.498 611 G N -0.011 108.786 108.800 -0.005 0.000 2.818 611 G HA2 0.721 4.680 3.960 -0.001 0.000 0.286 611 G HA3 0.721 4.680 3.960 -0.001 0.000 0.286 611 G C -1.206 173.760 174.900 0.109 0.000 1.364 611 G CA -0.559 44.575 45.100 0.057 0.000 0.938 611 G HN 0.040 nan 8.290 nan 0.000 0.490 612 I N 0.366 121.058 120.570 0.204 0.000 2.571 612 I HA 0.203 4.372 4.170 -0.001 0.000 0.289 612 I C -0.280 175.984 176.117 0.245 0.000 1.115 612 I CA -0.919 60.486 61.300 0.176 0.000 1.045 612 I CB 2.408 40.462 38.000 0.091 0.000 1.238 612 I HN 0.162 nan 8.210 nan 0.000 0.424 613 V N 4.759 124.810 119.914 0.228 0.000 2.557 613 V HA 0.007 4.126 4.120 -0.001 0.000 0.301 613 V C 0.763 176.853 176.094 -0.007 0.000 1.026 613 V CA 0.834 63.154 62.300 0.034 0.000 1.137 613 V CB 0.972 32.837 31.823 0.070 0.000 0.917 613 V HN 0.971 nan 8.190 nan 0.000 0.484 614 S N 4.030 119.641 115.700 -0.149 0.000 3.526 614 S HA 0.383 4.852 4.470 -0.001 0.000 0.222 614 S C -0.255 174.439 174.600 0.158 0.000 1.001 614 S CA 0.021 58.297 58.200 0.126 0.000 0.831 614 S CB 0.591 63.929 63.200 0.229 0.000 0.941 614 S HN 0.891 nan 8.310 nan 0.000 0.585 615 W N 0.198 121.373 121.300 -0.208 0.000 2.959 615 W HA 0.676 5.335 4.660 -0.001 0.000 0.358 615 W C -0.455 175.940 176.519 -0.208 0.000 1.228 615 W CA -0.458 56.774 57.345 -0.188 0.000 1.183 615 W CB 0.261 29.613 29.460 -0.179 0.000 1.467 615 W HN 0.597 nan 8.180 nan 0.000 0.578 616 G N -0.268 108.416 108.800 -0.193 0.000 2.441 616 G HA2 0.423 4.382 3.960 -0.001 0.000 0.294 616 G HA3 0.423 4.382 3.960 -0.001 0.000 0.294 616 G C -2.753 172.237 174.900 0.149 0.000 1.393 616 G CA -0.787 44.137 45.100 -0.294 0.000 0.796 616 G HN 0.800 nan 8.290 nan 0.000 0.494 620 c N 0.755 119.321 118.600 -0.057 0.000 3.246 620 c HA 0.795 5.364 4.570 -0.001 0.000 0.204 620 c C -0.387 173.709 174.090 0.009 0.000 1.879 620 c CA -0.364 55.963 56.329 -0.003 0.000 1.318 620 c CB -1.990 40.525 42.510 0.008 0.000 2.288 620 c HN 0.602 nan 8.230 nan 0.000 0.530 621 L N -0.082 121.162 121.223 0.036 0.000 3.150 621 L HA 0.243 4.582 4.340 -0.001 0.000 0.231 621 L C -2.978 173.931 176.870 0.065 0.000 0.994 621 L CA -0.941 53.921 54.840 0.036 0.000 1.050 621 L CB 1.634 43.705 42.059 0.019 0.000 1.506 621 L HN -0.085 nan 8.230 nan 0.000 0.420 622 P HA 0.284 nan 4.420 nan 0.000 0.275 622 P C -0.651 176.677 177.300 0.047 0.000 1.227 622 P CA 0.356 63.489 63.100 0.054 0.000 0.781 622 P CB 0.481 32.205 31.700 0.040 0.000 0.906 623 D N 0.453 120.870 120.400 0.028 0.000 3.090 623 D HA -0.144 4.495 4.640 -0.001 0.000 0.215 623 D C -0.511 175.741 176.300 -0.081 0.000 1.140 623 D CA 0.966 54.952 54.000 -0.023 0.000 0.937 623 D CB -1.646 39.135 40.800 -0.032 0.000 1.108 623 D HN 0.490 nan 8.370 nan 0.000 0.420 624 N N 0.525 119.223 118.700 -0.003 0.000 2.711 624 N HA 0.203 4.943 4.740 -0.001 0.000 0.263 624 N C -2.809 172.786 175.510 0.141 0.000 1.667 624 N CA -0.694 52.370 53.050 0.023 0.000 0.785 624 N CB 1.843 40.454 38.487 0.207 0.000 1.231 624 N HN 0.023 nan 8.380 nan 0.000 0.503 625 P HA 0.097 nan 4.420 nan 0.000 0.272 625 P C 0.666 178.054 177.300 0.147 0.000 1.230 625 P CA -0.009 63.176 63.100 0.141 0.000 0.788 625 P CB 0.742 32.508 31.700 0.111 0.000 0.949 626 G N 0.280 109.142 108.800 0.103 0.000 2.527 626 G HA2 0.417 4.376 3.960 -0.001 0.000 0.248 626 G HA3 0.417 4.376 3.960 -0.001 0.000 0.248 626 G C -0.803 173.963 174.900 -0.224 0.000 1.231 626 G CA -0.331 44.688 45.100 -0.135 0.000 0.838 626 G HN 0.349 nan 8.290 nan 0.000 0.570 627 V N 1.501 120.978 119.914 -0.730 0.000 2.435 627 V HA 0.488 4.607 4.120 -0.001 0.000 0.290 627 V C -0.936 174.805 176.094 -0.588 0.000 1.030 627 V CA -0.592 61.324 62.300 -0.639 0.000 0.881 627 V CB 0.829 31.879 31.823 -1.288 0.000 0.983 627 V HN 0.608 nan 8.190 nan 0.000 0.445 628 Y N 0.653 120.889 120.300 -0.107 0.000 2.570 628 Y HA 0.527 5.077 4.550 -0.001 0.000 0.345 628 Y C 0.647 176.586 175.900 0.064 0.000 1.014 628 Y CA -1.163 56.935 58.100 -0.003 0.000 1.063 628 Y CB 1.641 40.094 38.460 -0.011 0.000 1.272 628 Y HN 0.476 nan 8.280 nan 0.000 0.477 629 T N 2.400 117.091 114.554 0.229 0.000 2.761 629 T HA 0.142 4.491 4.350 -0.001 0.000 0.296 629 T C -0.066 174.749 174.700 0.192 0.000 0.934 629 T CA -0.613 61.597 62.100 0.184 0.000 1.091 629 T CB -0.018 68.906 68.868 0.093 0.000 0.896 629 T HN 0.310 nan 8.240 nan 0.000 0.515 630 K N 3.404 123.936 120.400 0.220 0.000 2.363 630 K HA 0.142 4.461 4.320 -0.001 0.000 0.289 630 K C 0.955 177.727 176.600 0.287 0.000 1.063 630 K CA -0.292 56.113 56.287 0.197 0.000 0.967 630 K CB 0.394 32.986 32.500 0.154 0.000 0.987 630 K HN 0.369 nan 8.250 nan 0.000 0.473 631 V N 3.219 123.260 119.914 0.212 0.000 2.719 631 V HA -0.238 3.881 4.120 -0.001 0.000 0.252 631 V C 2.183 178.421 176.094 0.240 0.000 1.065 631 V CA 1.336 63.788 62.300 0.253 0.000 1.086 631 V CB -0.701 31.200 31.823 0.131 0.000 0.700 631 V HN 0.976 nan 8.190 nan 0.000 0.467 632 c N 0.038 118.719 118.600 0.134 0.000 2.422 632 c HA -0.077 4.492 4.570 -0.001 0.000 0.286 632 c C 1.956 176.066 174.090 0.033 0.000 1.412 632 c CA 0.745 57.118 56.329 0.074 0.000 1.786 632 c CB -2.182 40.349 42.510 0.035 0.000 1.835 632 c HN 0.638 nan 8.230 nan 0.000 0.533 633 N N -1.063 117.627 118.700 -0.016 0.000 2.461 633 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 633 N C 0.155 175.365 175.510 -0.499 0.000 1.134 633 N CA 0.596 53.476 53.050 -0.284 0.000 0.878 633 N CB -0.009 38.191 38.487 -0.478 0.000 0.972 633 N HN 0.705 nan 8.380 nan 0.000 0.456 634 Y N -1.453 118.919 120.300 0.120 0.000 2.626 634 Y HA 0.204 4.753 4.550 -0.001 0.000 0.248 634 Y C 1.627 177.663 175.900 0.226 0.000 1.147 634 Y CA -0.350 57.887 58.100 0.228 0.000 1.219 634 Y CB 0.285 38.928 38.460 0.305 0.000 1.279 634 Y HN -0.146 nan 8.280 nan 0.000 0.541 635 V N 0.375 120.418 119.914 0.215 0.000 2.282 635 V HA -0.335 3.784 4.120 -0.001 0.000 0.249 635 V C 1.771 177.922 176.094 0.096 0.000 1.057 635 V CA 2.413 64.789 62.300 0.127 0.000 1.032 635 V CB -0.273 31.588 31.823 0.064 0.000 0.645 635 V HN 0.440 nan 8.190 nan 0.000 0.447 636 D N -1.544 118.919 120.400 0.106 0.000 2.219 636 D HA -0.200 4.440 4.640 -0.001 0.000 0.205 636 D C 1.834 178.207 176.300 0.123 0.000 0.970 636 D CA 1.451 55.499 54.000 0.081 0.000 0.851 636 D CB -0.112 40.728 40.800 0.067 0.000 0.943 636 D HN 0.712 nan 8.370 nan 0.000 0.488 637 W N 1.908 123.236 121.300 0.045 0.000 2.418 637 W HA -0.025 4.635 4.660 -0.000 0.000 0.292 637 W C 1.946 178.464 176.519 -0.001 0.000 1.213 637 W CA 0.612 57.987 57.345 0.049 0.000 1.283 637 W CB -0.429 29.127 29.460 0.160 0.000 1.119 637 W HN -0.181 nan 8.180 nan 0.000 0.542 638 I N 0.874 121.332 120.570 -0.187 0.000 2.133 638 I HA -0.337 3.832 4.170 -0.001 0.000 0.238 638 I C 2.990 178.843 176.117 -0.440 0.000 1.074 638 I CA 2.345 63.368 61.300 -0.462 0.000 1.342 638 I CB -1.473 36.422 38.000 -0.174 0.000 1.053 638 I HN 0.172 nan 8.210 nan 0.000 0.404 639 Q N 0.210 119.864 119.800 -0.243 0.000 2.248 639 Q HA -0.353 3.987 4.340 -0.001 0.000 0.208 639 Q C 1.679 177.531 176.000 -0.246 0.000 0.984 639 Q CA 2.464 58.136 55.803 -0.218 0.000 0.875 639 Q CB -1.253 27.416 28.738 -0.114 0.000 0.910 639 Q HN 0.705 nan 8.270 nan 0.000 0.433 640 D N -1.514 118.741 120.400 -0.242 0.000 2.162 640 D HA -0.073 4.566 4.640 -0.001 0.000 0.205 640 D C 1.951 178.071 176.300 -0.300 0.000 0.964 640 D CA 1.534 55.410 54.000 -0.206 0.000 0.847 640 D CB 0.295 41.035 40.800 -0.100 0.000 0.988 640 D HN 0.452 nan 8.370 nan 0.000 0.480 641 T N 0.208 114.463 114.554 -0.498 0.000 2.833 641 T HA -0.079 4.271 4.350 -0.001 0.000 0.269 641 T C 2.002 176.329 174.700 -0.620 0.000 1.054 641 T CA 0.637 62.407 62.100 -0.550 0.000 1.135 641 T CB -0.132 68.208 68.868 -0.881 0.000 0.869 641 T HN 0.193 nan 8.240 nan 0.000 0.466 642 I N 1.232 121.306 120.570 -0.828 0.000 2.163 642 I HA -0.146 4.024 4.170 -0.001 0.000 0.240 642 I C 2.947 178.799 176.117 -0.442 0.000 1.081 642 I CA 1.103 61.768 61.300 -1.059 0.000 1.353 642 I CB -0.444 36.937 38.000 -1.031 0.000 1.054 642 I HN 0.201 nan 8.210 nan 0.000 0.407 643 A N 0.549 123.189 122.820 -0.299 0.000 1.933 643 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 643 A C 2.442 179.978 177.584 -0.080 0.000 1.175 643 A CA 1.919 53.871 52.037 -0.142 0.000 0.628 643 A CB -0.714 18.215 19.000 -0.118 0.000 0.814 643 A HN 0.467 nan 8.150 nan 0.000 0.444 644 A N -0.701 122.058 122.820 -0.102 0.000 1.930 644 A HA 0.043 4.362 4.320 -0.001 0.000 0.215 644 A C 1.340 178.937 177.584 0.022 0.000 1.176 644 A CA 0.600 52.614 52.037 -0.039 0.000 0.632 644 A CB -0.207 18.764 19.000 -0.048 0.000 0.819 644 A HN 0.575 nan 8.150 nan 0.000 0.445 645 N N 0.000 118.737 118.700 0.061 0.000 1.763 645 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 645 N CA 0.000 53.172 53.050 0.203 0.000 0.885 645 N CB 0.000 38.688 38.487 0.335 0.000 1.341 645 N HN 0.000 nan 8.380 nan 0.000 0.667