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 2o2r_1_B DATA FIRST_RESID 405 DATA SEQUENCE VINYVEKAVN KLTLQMPYQL FIGGEFVDAE GSKTYNTINP TDGSVICQVS DATA SEQUENCE LAQVSDVDKA VAAAKEAFEN GLWGKINARD RGRLLYRLAD VMEQHQEELA DATA SEQUENCE TIEALDAGAV YTLALKTHVG MSIQTFRYFA GWCDKIQGAT IPINQARPNR DATA SEQUENCE NLTLTKKEPV GVCGIVIPWN YPLMMLSWKT AACLAAGNTV VIKPAQVTPL DATA SEQUENCE TALKFAELTL KAGIPKGVVN ILPGSGSLVG QRLSDHPDVR KIGFTGSTEV DATA SEQUENCE GKHIMKSCAL SNVKKVSLEL GGKSPLIIFA DCDLNKAVQM GMSSVFFNKG DATA SEQUENCE ENCIAAGRLF VEESIHNQFV QKVVEEVEKM KIGNPLERDT NHGPQNHEAH DATA SEQUENCE LRKLVEYCQR GVKEGATLVC GGNQVPRPGF FFQPTVFTDV EDHMYIAKEE DATA SEQUENCE SFGPIMIISR FADGDVDAVL SRANATEFGL ASGVFTRDIN KALYVSDKLQ DATA SEQUENCE AGTVFINTYN KTDVAAPFGG FKQSGFGKDL GEAALNEYLR IKTVTFEY 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 405 V HA 0.000 nan 4.120 nan 0.000 0.244 405 V C 0.000 176.062 176.094 -0.053 0.000 1.182 405 V CA 0.000 62.308 62.300 0.013 0.000 1.235 405 V CB 0.000 31.836 31.823 0.021 0.000 1.184 406 I N 2.829 123.305 120.570 -0.157 0.000 2.392 406 I HA 0.419 4.590 4.170 0.002 0.000 0.295 406 I C 0.361 176.072 176.117 -0.677 0.000 0.985 406 I CA -0.319 60.724 61.300 -0.428 0.000 1.221 406 I CB 1.612 39.248 38.000 -0.606 0.000 1.366 406 I HN 0.667 nan 8.210 nan 0.000 0.467 407 N N 4.982 123.362 118.700 -0.533 0.000 2.497 407 N HA 0.292 5.033 4.740 0.002 0.000 0.271 407 N C -1.445 173.789 175.510 -0.460 0.000 1.142 407 N CA -0.053 52.790 53.050 -0.345 0.000 0.965 407 N CB 0.555 38.984 38.487 -0.096 0.000 1.077 407 N HN 0.331 nan 8.380 nan 0.000 0.462 408 Y N 0.111 120.462 120.300 0.085 0.000 2.562 408 Y HA 0.455 5.006 4.550 0.001 0.000 0.343 408 Y C -0.040 175.940 175.900 0.135 0.000 1.025 408 Y CA -1.113 57.039 58.100 0.088 0.000 1.082 408 Y CB 1.089 39.548 38.460 -0.001 0.000 1.264 408 Y HN 0.111 nan 8.280 nan 0.000 0.478 409 V N 1.995 122.076 119.914 0.277 0.000 2.348 409 V HA 0.195 4.316 4.120 0.002 0.000 0.270 409 V C -0.155 175.988 176.094 0.081 0.000 1.037 409 V CA -0.753 61.598 62.300 0.085 0.000 0.872 409 V CB 0.914 32.734 31.823 -0.005 0.000 1.002 409 V HN 0.718 nan 8.190 nan 0.000 0.464 410 E N 5.082 125.309 120.200 0.045 0.000 2.249 410 E HA 0.540 4.891 4.350 0.002 0.000 0.280 410 E C -0.500 176.093 176.600 -0.010 0.000 1.016 410 E CA -0.663 55.741 56.400 0.006 0.000 0.830 410 E CB 1.092 30.792 29.700 0.001 0.000 1.081 410 E HN 0.639 nan 8.360 nan 0.000 0.395 411 K N 2.543 122.932 120.400 -0.020 0.000 2.565 411 K HA 0.488 4.809 4.320 0.002 0.000 0.251 411 K C -1.911 174.672 176.600 -0.029 0.000 0.956 411 K CA -0.626 55.648 56.287 -0.023 0.000 0.809 411 K CB 1.673 34.162 32.500 -0.018 0.000 1.267 411 K HN 0.451 nan 8.250 nan 0.000 0.438 412 A N 3.576 126.377 122.820 -0.031 0.000 2.279 412 A HA 0.630 4.951 4.320 0.002 0.000 0.306 412 A C -0.667 176.893 177.584 -0.039 0.000 1.300 412 A CA -0.351 51.664 52.037 -0.036 0.000 0.925 412 A CB 0.076 19.055 19.000 -0.034 0.000 1.152 412 A HN 0.611 nan 8.150 nan 0.000 0.544 413 V N 0.120 120.006 119.914 -0.047 0.000 3.147 413 V HA 0.624 4.745 4.120 0.002 0.000 0.299 413 V C 0.183 176.228 176.094 -0.082 0.000 1.302 413 V CA -0.762 61.504 62.300 -0.058 0.000 1.015 413 V CB 1.355 33.148 31.823 -0.051 0.000 1.086 413 V HN 1.000 nan 8.190 nan 0.000 0.437 414 N N 1.617 120.252 118.700 -0.109 0.000 2.708 414 N HA -0.238 4.503 4.740 0.002 0.000 0.249 414 N C 0.451 175.878 175.510 -0.139 0.000 1.097 414 N CA 1.425 54.373 53.050 -0.170 0.000 0.710 414 N CB -1.085 37.244 38.487 -0.263 0.000 1.032 414 N HN 1.103 nan 8.380 nan 0.000 0.551 415 K N -2.560 117.785 120.400 -0.093 0.000 3.160 415 K HA -0.214 4.107 4.320 0.002 0.000 0.280 415 K C -0.505 176.061 176.600 -0.058 0.000 1.154 415 K CA 1.329 57.574 56.287 -0.069 0.000 0.822 415 K CB -1.661 30.799 32.500 -0.068 0.000 1.239 415 K HN 0.473 nan 8.250 nan 0.000 0.489 416 L N -0.635 120.553 121.223 -0.057 0.000 2.359 416 L HA 0.423 4.764 4.340 0.002 0.000 0.256 416 L C 0.068 176.912 176.870 -0.044 0.000 1.026 416 L CA -1.041 53.772 54.840 -0.045 0.000 0.828 416 L CB 2.287 44.325 42.059 -0.036 0.000 1.406 416 L HN -0.154 nan 8.230 nan 0.000 0.413 417 T N 2.585 117.113 114.554 -0.044 0.000 2.801 417 T HA 0.495 4.846 4.350 0.002 0.000 0.306 417 T C -0.091 174.576 174.700 -0.055 0.000 1.020 417 T CA -0.425 61.646 62.100 -0.049 0.000 0.948 417 T CB 0.225 69.061 68.868 -0.055 0.000 0.962 417 T HN 0.222 nan 8.240 nan 0.000 0.465 418 L N 3.421 124.618 121.223 -0.043 0.000 2.416 418 L HA 0.306 4.647 4.340 0.002 0.000 0.272 418 L C 0.622 177.449 176.870 -0.072 0.000 1.161 418 L CA -0.374 54.443 54.840 -0.037 0.000 0.845 418 L CB 0.412 42.465 42.059 -0.010 0.000 1.119 418 L HN 0.390 nan 8.230 nan 0.000 0.464 419 Q N 5.155 124.885 119.800 -0.117 0.000 2.401 419 Q HA 0.451 4.792 4.340 0.002 0.000 0.260 419 Q C -0.997 174.980 176.000 -0.038 0.000 1.034 419 Q CA -0.059 55.598 55.803 -0.243 0.000 0.737 419 Q CB 2.178 30.496 28.738 -0.700 0.000 1.227 419 Q HN 0.624 nan 8.270 nan 0.000 0.488 420 M N 3.936 123.616 119.600 0.134 0.000 2.072 420 M HA 0.378 4.859 4.480 0.002 0.000 0.331 420 M C -2.379 174.047 176.300 0.211 0.000 1.004 420 M CA -1.784 53.611 55.300 0.159 0.000 0.952 420 M CB 1.475 34.137 32.600 0.103 0.000 1.511 420 M HN 0.016 nan 8.290 nan 0.000 0.422 421 P HA 0.011 nan 4.420 nan 0.000 0.270 421 P C -0.770 176.481 177.300 -0.081 0.000 1.223 421 P CA 0.208 63.108 63.100 -0.333 0.000 0.785 421 P CB 0.204 31.341 31.700 -0.938 0.000 0.923 422 Y N -2.175 118.045 120.300 -0.133 0.000 2.729 422 Y HA 0.424 4.975 4.550 0.001 0.000 0.266 422 Y C 0.204 176.124 175.900 0.033 0.000 1.064 422 Y CA -0.466 57.613 58.100 -0.035 0.000 1.251 422 Y CB -0.307 38.116 38.460 -0.062 0.000 1.379 422 Y HN 0.178 nan 8.280 nan 0.000 0.569 423 Q N 1.385 121.017 119.800 -0.280 0.000 2.169 423 Q HA 0.551 4.892 4.340 0.002 0.000 0.234 423 Q C -0.506 175.624 176.000 0.217 0.000 0.980 423 Q CA -1.143 54.635 55.803 -0.041 0.000 0.941 423 Q CB 1.976 30.630 28.738 -0.140 0.000 1.199 423 Q HN 0.247 nan 8.270 nan 0.000 0.496 424 L N 1.177 122.495 121.223 0.158 0.000 2.456 424 L HA 0.148 4.489 4.340 0.002 0.000 0.272 424 L C -0.391 176.546 176.870 0.111 0.000 1.189 424 L CA 0.090 55.013 54.840 0.140 0.000 0.846 424 L CB -0.016 42.087 42.059 0.074 0.000 1.111 424 L HN 0.477 nan 8.230 nan 0.000 0.475 425 F N 4.780 124.640 119.950 -0.150 0.000 2.347 425 F HA 0.575 5.103 4.527 0.002 0.000 0.366 425 F C -0.371 175.278 175.800 -0.252 0.000 1.107 425 F CA -0.502 57.250 58.000 -0.412 0.000 1.058 425 F CB 0.525 39.181 39.000 -0.573 0.000 1.236 425 F HN 0.156 nan 8.300 nan 0.000 0.456 426 I N 5.083 125.272 120.570 -0.635 0.000 2.512 426 I HA 0.372 4.543 4.170 0.002 0.000 0.287 426 I C 0.590 176.376 176.117 -0.550 0.000 1.069 426 I CA -1.009 60.019 61.300 -0.454 0.000 1.056 426 I CB 1.944 39.807 38.000 -0.229 0.000 1.229 426 I HN 0.764 nan 8.210 nan 0.000 0.429 427 G N 4.138 112.651 108.800 -0.478 0.000 2.305 427 G HA2 -0.095 3.866 3.960 0.002 0.000 0.287 427 G HA3 -0.095 3.866 3.960 0.002 0.000 0.287 427 G C 0.970 175.602 174.900 -0.446 0.000 1.036 427 G CA 0.701 45.583 45.100 -0.364 0.000 0.887 427 G HN 1.649 nan 8.290 nan 0.000 0.505 428 G N -1.766 106.574 108.800 -0.766 0.000 2.159 428 G HA2 -0.197 3.764 3.960 0.002 0.000 0.256 428 G HA3 -0.197 3.764 3.960 0.002 0.000 0.256 428 G C -0.001 174.584 174.900 -0.526 0.000 0.977 428 G CA 0.997 45.736 45.100 -0.603 0.000 0.652 428 G HN 1.125 nan 8.290 nan 0.000 0.531 429 E N -1.016 118.759 120.200 -0.708 0.000 2.266 429 E HA 0.601 4.952 4.350 0.002 0.000 0.268 429 E C -0.852 175.529 176.600 -0.365 0.000 0.879 429 E CA -0.965 55.232 56.400 -0.338 0.000 0.762 429 E CB 1.306 30.886 29.700 -0.200 0.000 1.199 429 E HN 0.102 nan 8.360 nan 0.000 0.422 430 F N 2.142 122.090 119.950 -0.003 0.000 2.420 430 F HA 0.317 4.845 4.527 0.001 0.000 0.352 430 F C 0.274 176.021 175.800 -0.087 0.000 1.108 430 F CA -0.491 57.505 58.000 -0.008 0.000 1.162 430 F CB 0.995 39.955 39.000 -0.067 0.000 1.118 430 F HN 0.123 nan 8.300 nan 0.000 0.510 431 V N -0.255 119.702 119.914 0.072 0.000 3.049 431 V HA 0.533 4.654 4.120 0.002 0.000 0.309 431 V C -0.748 175.361 176.094 0.025 0.000 1.148 431 V CA -1.193 61.116 62.300 0.016 0.000 0.990 431 V CB 1.814 33.623 31.823 -0.023 0.000 1.039 431 V HN 0.455 nan 8.190 nan 0.000 0.430 432 D N 1.837 122.251 120.400 0.024 0.000 2.357 432 D HA 0.558 5.199 4.640 0.002 0.000 0.242 432 D C 0.663 176.992 176.300 0.049 0.000 1.153 432 D CA 0.686 54.714 54.000 0.047 0.000 0.918 432 D CB 1.770 42.603 40.800 0.055 0.000 1.181 432 D HN 1.128 nan 8.370 nan 0.000 0.435 433 A N 0.969 123.830 122.820 0.069 0.000 2.366 433 A HA 0.029 4.350 4.320 0.002 0.000 0.250 433 A C 0.599 178.213 177.584 0.050 0.000 1.099 433 A CA -0.234 51.842 52.037 0.065 0.000 0.794 433 A CB 0.053 19.105 19.000 0.087 0.000 1.056 433 A HN 0.610 nan 8.150 nan 0.000 0.499 434 E N -0.211 120.015 120.200 0.043 0.000 2.465 434 E HA 0.279 4.630 4.350 0.002 0.000 0.260 434 E C 1.142 177.765 176.600 0.039 0.000 0.980 434 E CA 0.955 57.376 56.400 0.035 0.000 0.927 434 E CB -0.076 29.643 29.700 0.031 0.000 0.934 434 E HN 1.455 nan 8.360 nan 0.000 0.459 435 G N 3.658 112.479 108.800 0.034 0.000 2.225 435 G HA2 -0.371 3.590 3.960 0.002 0.000 0.267 435 G HA3 -0.371 3.590 3.960 0.002 0.000 0.267 435 G C 0.485 175.411 174.900 0.043 0.000 1.024 435 G CA 0.563 45.684 45.100 0.035 0.000 0.784 435 G HN 0.771 nan 8.290 nan 0.000 0.507 436 S N -1.223 114.506 115.700 0.049 0.000 3.420 436 S HA -0.226 4.245 4.470 0.002 0.000 0.367 436 S C 1.093 175.735 174.600 0.071 0.000 1.063 436 S CA 1.880 60.117 58.200 0.061 0.000 1.073 436 S CB -0.588 62.645 63.200 0.055 0.000 0.905 436 S HN 1.001 nan 8.310 nan 0.000 0.485 437 K N 1.547 121.992 120.400 0.074 0.000 2.414 437 K HA 0.317 4.638 4.320 0.002 0.000 0.272 437 K C 0.860 177.532 176.600 0.120 0.000 0.993 437 K CA 0.722 57.061 56.287 0.087 0.000 0.964 437 K CB 0.418 32.968 32.500 0.083 0.000 0.925 437 K HN 0.561 nan 8.250 nan 0.000 0.487 438 T N -1.105 113.528 114.554 0.131 0.000 2.787 438 T HA 0.584 4.935 4.350 0.002 0.000 0.297 438 T C -1.180 173.655 174.700 0.224 0.000 1.221 438 T CA -0.968 61.223 62.100 0.150 0.000 1.006 438 T CB 1.023 69.931 68.868 0.067 0.000 1.328 438 T HN 0.670 nan 8.240 nan 0.000 0.509 439 Y N -1.064 119.262 120.300 0.044 0.000 2.655 439 Y HA 0.786 5.337 4.550 0.002 0.000 0.336 439 Y C -1.263 174.653 175.900 0.026 0.000 1.154 439 Y CA -1.425 56.692 58.100 0.029 0.000 1.055 439 Y CB 0.849 39.324 38.460 0.025 0.000 1.295 439 Y HN 0.575 nan 8.280 nan 0.000 0.465 440 N N 0.839 119.583 118.700 0.073 0.000 2.456 440 N HA 0.302 5.043 4.740 0.002 0.000 0.288 440 N C -1.075 174.433 175.510 -0.003 0.000 1.059 440 N CA -0.362 52.670 53.050 -0.029 0.000 0.946 440 N CB 1.856 40.362 38.487 0.033 0.000 1.150 440 N HN 0.757 nan 8.380 nan 0.000 0.479 441 T N 2.446 116.947 114.554 -0.088 0.000 2.829 441 T HA 0.513 4.864 4.350 0.002 0.000 0.282 441 T C -0.300 174.416 174.700 0.026 0.000 0.990 441 T CA -0.639 61.459 62.100 -0.005 0.000 1.028 441 T CB 0.217 69.062 68.868 -0.037 0.000 0.951 441 T HN 0.169 nan 8.240 nan 0.000 0.460 442 I N 4.934 125.542 120.570 0.062 0.000 2.404 442 I HA 0.363 4.534 4.170 0.002 0.000 0.293 442 I C 0.385 176.562 176.117 0.100 0.000 0.992 442 I CA -1.180 60.176 61.300 0.093 0.000 1.149 442 I CB 1.379 39.465 38.000 0.143 0.000 1.315 442 I HN 0.604 nan 8.210 nan 0.000 0.446 443 N N 8.820 127.569 118.700 0.082 0.000 2.411 443 N HA 0.229 4.970 4.740 0.002 0.000 0.259 443 N C -1.821 173.725 175.510 0.060 0.000 1.103 443 N CA -1.794 51.287 53.050 0.051 0.000 0.954 443 N CB 1.574 40.069 38.487 0.013 0.000 1.085 443 N HN 0.296 nan 8.380 nan 0.000 0.485 444 P HA 0.006 nan 4.420 nan 0.000 0.237 444 P C 0.685 177.844 177.300 -0.234 0.000 1.178 444 P CA 0.712 63.856 63.100 0.073 0.000 0.766 444 P CB 0.314 32.073 31.700 0.099 0.000 0.876 445 T N 0.484 114.955 114.554 -0.139 0.000 2.951 445 T HA -0.068 4.283 4.350 0.002 0.000 0.268 445 T C 0.886 175.583 174.700 -0.006 0.000 1.073 445 T CA 1.804 63.889 62.100 -0.025 0.000 1.134 445 T CB -0.335 68.567 68.868 0.056 0.000 0.884 445 T HN 0.350 nan 8.240 nan 0.000 0.479 446 D N -1.556 118.766 120.400 -0.131 0.000 2.497 446 D HA 0.259 4.900 4.640 0.002 0.000 0.256 446 D C 1.240 177.414 176.300 -0.211 0.000 1.273 446 D CA 0.443 54.356 54.000 -0.145 0.000 0.812 446 D CB -0.495 40.266 40.800 -0.065 0.000 1.190 446 D HN 0.280 nan 8.370 nan 0.000 0.524 447 G N 0.724 109.353 108.800 -0.286 0.000 2.184 447 G HA2 -0.289 3.672 3.960 0.002 0.000 0.264 447 G HA3 -0.289 3.672 3.960 0.002 0.000 0.264 447 G C 0.475 175.398 174.900 0.039 0.000 0.975 447 G CA 0.517 45.549 45.100 -0.113 0.000 0.642 447 G HN 0.944 nan 8.290 nan 0.000 0.536 448 S N -0.741 114.959 115.700 0.001 0.000 2.593 448 S HA 0.617 5.088 4.470 0.002 0.000 0.269 448 S C 0.466 175.084 174.600 0.030 0.000 1.334 448 S CA -0.253 57.956 58.200 0.014 0.000 1.015 448 S CB 2.291 65.487 63.200 -0.007 0.000 0.912 448 S HN 0.991 nan 8.310 nan 0.000 0.541 449 V N 3.075 123.000 119.914 0.019 0.000 2.508 449 V HA 0.131 4.252 4.120 0.002 0.000 0.281 449 V C 1.236 177.324 176.094 -0.010 0.000 1.041 449 V CA -0.168 62.137 62.300 0.009 0.000 1.016 449 V CB 0.128 31.950 31.823 -0.001 0.000 0.984 449 V HN 0.907 nan 8.190 nan 0.000 0.478 450 I N 3.904 124.466 120.570 -0.013 0.000 2.235 450 I HA 0.019 4.190 4.170 0.002 0.000 0.241 450 I C 1.018 177.104 176.117 -0.051 0.000 1.085 450 I CA 1.308 62.594 61.300 -0.023 0.000 1.378 450 I CB 0.112 38.105 38.000 -0.011 0.000 1.076 450 I HN 0.882 nan 8.210 nan 0.000 0.415 451 C N -2.020 117.236 119.300 -0.074 0.000 3.233 451 C HA 0.519 4.980 4.460 0.002 0.000 0.358 451 C C -1.410 173.488 174.990 -0.153 0.000 1.461 451 C CA -1.234 57.709 59.018 -0.124 0.000 1.180 451 C CB 0.949 28.601 27.740 -0.147 0.000 1.604 451 C HN 0.178 nan 8.230 nan 0.000 0.437 452 Q N 0.464 120.143 119.800 -0.202 0.000 2.230 452 Q HA 0.787 5.128 4.340 0.002 0.000 0.253 452 Q C -0.586 175.309 176.000 -0.175 0.000 0.919 452 Q CA -0.302 55.383 55.803 -0.197 0.000 0.908 452 Q CB 1.767 30.416 28.738 -0.148 0.000 1.245 452 Q HN 0.664 nan 8.270 nan 0.000 0.437 453 V N 1.475 121.229 119.914 -0.267 0.000 2.656 453 V HA 0.406 4.527 4.120 0.002 0.000 0.307 453 V C -0.397 175.672 176.094 -0.042 0.000 1.051 453 V CA -0.965 61.237 62.300 -0.163 0.000 0.893 453 V CB 2.264 33.829 31.823 -0.429 0.000 0.999 453 V HN 0.846 nan 8.190 nan 0.000 0.426 454 S N 3.706 119.489 115.700 0.138 0.000 2.558 454 S HA 0.198 4.669 4.470 0.002 0.000 0.291 454 S C -0.277 174.482 174.600 0.264 0.000 1.306 454 S CA -0.013 58.291 58.200 0.173 0.000 1.056 454 S CB 0.228 63.516 63.200 0.146 0.000 0.836 454 S HN 0.540 nan 8.310 nan 0.000 0.504 455 L N 3.495 124.871 121.223 0.255 0.000 2.313 455 L HA 0.558 4.899 4.340 0.002 0.000 0.273 455 L C 0.232 177.188 176.870 0.144 0.000 1.028 455 L CA -0.251 54.747 54.840 0.262 0.000 0.871 455 L CB 0.111 42.316 42.059 0.243 0.000 1.242 455 L HN 0.747 nan 8.230 nan 0.000 0.434 456 A N 4.218 127.114 122.820 0.127 0.000 2.540 456 A HA 0.414 4.735 4.320 0.002 0.000 0.239 456 A C 0.072 177.692 177.584 0.060 0.000 1.061 456 A CA -0.021 52.067 52.037 0.086 0.000 0.758 456 A CB 0.078 19.127 19.000 0.080 0.000 0.991 456 A HN 0.713 nan 8.150 nan 0.000 0.502 457 Q N 1.156 120.987 119.800 0.052 0.000 2.333 457 Q HA 0.361 4.702 4.340 0.002 0.000 0.266 457 Q C 1.517 177.541 176.000 0.040 0.000 1.053 457 Q CA -0.798 55.030 55.803 0.041 0.000 0.890 457 Q CB 1.067 29.828 28.738 0.039 0.000 1.337 457 Q HN 0.429 nan 8.270 nan 0.000 0.474 458 V N 0.978 120.914 119.914 0.037 0.000 2.324 458 V HA -0.297 3.824 4.120 0.002 0.000 0.250 458 V C 2.229 178.351 176.094 0.047 0.000 1.060 458 V CA 2.659 64.985 62.300 0.043 0.000 1.042 458 V CB -0.909 30.936 31.823 0.036 0.000 0.650 458 V HN 0.903 nan 8.190 nan 0.000 0.450 459 S N -0.495 115.228 115.700 0.037 0.000 2.419 459 S HA -0.218 4.253 4.470 0.002 0.000 0.233 459 S C 1.591 176.210 174.600 0.032 0.000 1.016 459 S CA 1.502 59.723 58.200 0.035 0.000 0.974 459 S CB -0.452 62.763 63.200 0.026 0.000 0.786 459 S HN 0.656 nan 8.310 nan 0.000 0.492 460 D N 1.576 121.994 120.400 0.031 0.000 2.123 460 D HA 0.002 4.643 4.640 0.002 0.000 0.200 460 D C 2.200 178.510 176.300 0.017 0.000 0.976 460 D CA 1.068 55.081 54.000 0.021 0.000 0.831 460 D CB -0.404 40.414 40.800 0.030 0.000 0.974 460 D HN 0.356 nan 8.370 nan 0.000 0.469 461 V N 2.079 122.012 119.914 0.032 0.000 2.287 461 V HA -0.233 3.888 4.120 0.002 0.000 0.248 461 V C 1.940 178.046 176.094 0.020 0.000 1.053 461 V CA 1.799 64.117 62.300 0.029 0.000 1.027 461 V CB -0.459 31.399 31.823 0.057 0.000 0.646 461 V HN 0.040 nan 8.190 nan 0.000 0.447 462 D N -0.097 120.346 120.400 0.072 0.000 2.144 462 D HA -0.133 4.508 4.640 0.002 0.000 0.199 462 D C 2.261 178.586 176.300 0.041 0.000 0.984 462 D CA 1.136 55.206 54.000 0.117 0.000 0.834 462 D CB -0.191 40.690 40.800 0.136 0.000 0.955 462 D HN 0.438 nan 8.370 nan 0.000 0.465 463 K N 0.534 120.941 120.400 0.012 0.000 2.097 463 K HA -0.010 4.311 4.320 0.002 0.000 0.205 463 K C 2.107 178.677 176.600 -0.050 0.000 1.050 463 K CA 1.052 57.329 56.287 -0.017 0.000 0.938 463 K CB -0.009 32.476 32.500 -0.025 0.000 0.718 463 K HN 0.013 nan 8.250 nan 0.000 0.442 464 A N 0.904 123.689 122.820 -0.059 0.000 1.873 464 A HA -0.118 4.203 4.320 0.002 0.000 0.215 464 A C 2.347 179.870 177.584 -0.102 0.000 1.186 464 A CA 1.385 53.372 52.037 -0.084 0.000 0.616 464 A CB -0.705 18.258 19.000 -0.063 0.000 0.823 464 A HN 0.063 nan 8.150 nan 0.000 0.442 465 V N -0.006 119.821 119.914 -0.145 0.000 2.407 465 V HA -0.260 3.861 4.120 0.002 0.000 0.248 465 V C 3.025 179.040 176.094 -0.132 0.000 1.055 465 V CA 1.939 64.100 62.300 -0.232 0.000 1.049 465 V CB -1.227 30.227 31.823 -0.615 0.000 0.662 465 V HN 0.618 nan 8.190 nan 0.000 0.455 466 A N -0.111 122.668 122.820 -0.069 0.000 1.930 466 A HA -0.064 4.257 4.320 0.002 0.000 0.217 466 A C 2.404 179.975 177.584 -0.021 0.000 1.175 466 A CA 1.958 53.986 52.037 -0.015 0.000 0.627 466 A CB -0.653 18.353 19.000 0.009 0.000 0.815 466 A HN 0.560 nan 8.150 nan 0.000 0.443 467 A N -0.217 122.574 122.820 -0.050 0.000 1.929 467 A HA 0.248 4.569 4.320 0.002 0.000 0.216 467 A C 2.484 180.041 177.584 -0.044 0.000 1.176 467 A CA 1.811 53.811 52.037 -0.061 0.000 0.628 467 A CB -0.933 18.002 19.000 -0.109 0.000 0.816 467 A HN 0.967 nan 8.150 nan 0.000 0.444 468 A N 0.072 122.862 122.820 -0.050 0.000 1.877 468 A HA -0.182 4.139 4.320 0.002 0.000 0.216 468 A C 2.144 179.758 177.584 0.050 0.000 1.186 468 A CA 2.037 54.060 52.037 -0.023 0.000 0.620 468 A CB -0.509 18.460 19.000 -0.052 0.000 0.822 468 A HN 0.548 nan 8.150 nan 0.000 0.443 469 K N -0.370 120.053 120.400 0.038 0.000 2.032 469 K HA -0.258 4.063 4.320 0.002 0.000 0.209 469 K C 2.062 178.747 176.600 0.142 0.000 1.048 469 K CA 1.954 58.303 56.287 0.104 0.000 0.927 469 K CB -0.170 32.369 32.500 0.066 0.000 0.712 469 K HN 0.419 nan 8.250 nan 0.000 0.441 470 E N 0.580 120.827 120.200 0.079 0.000 2.058 470 E HA -0.165 4.185 4.350 0.002 0.000 0.194 470 E C 1.664 178.312 176.600 0.080 0.000 0.997 470 E CA 1.759 58.198 56.400 0.065 0.000 0.801 470 E CB -0.359 29.357 29.700 0.027 0.000 0.746 470 E HN 0.396 nan 8.360 nan 0.000 0.450 471 A N -0.202 122.665 122.820 0.079 0.000 1.908 471 A HA -0.141 4.180 4.320 0.002 0.000 0.218 471 A C 2.223 179.922 177.584 0.192 0.000 1.181 471 A CA 1.527 53.621 52.037 0.096 0.000 0.627 471 A CB -0.971 18.051 19.000 0.037 0.000 0.818 471 A HN 0.475 nan 8.150 nan 0.000 0.445 472 F N 0.743 120.746 119.950 0.090 0.000 2.084 472 F HA -0.093 4.435 4.527 0.002 0.000 0.296 472 F C 2.261 178.124 175.800 0.106 0.000 1.111 472 F CA 2.167 60.251 58.000 0.139 0.000 1.224 472 F CB -0.247 38.821 39.000 0.113 0.000 0.991 472 F HN 0.341 nan 8.300 nan 0.000 0.471 473 E N -0.570 119.682 120.200 0.088 0.000 2.112 473 E HA -0.106 4.245 4.350 0.002 0.000 0.190 473 E C 1.306 177.876 176.600 -0.050 0.000 0.979 473 E CA 1.082 57.467 56.400 -0.025 0.000 0.814 473 E CB -0.058 29.707 29.700 0.107 0.000 0.762 473 E HN 0.451 nan 8.360 nan 0.000 0.460 474 N N -0.178 118.522 118.700 0.000 0.000 2.317 474 N HA 0.054 4.795 4.740 0.002 0.000 0.199 474 N C 0.678 176.193 175.510 0.009 0.000 1.145 474 N CA 0.277 53.326 53.050 -0.001 0.000 0.882 474 N CB 0.920 39.415 38.487 0.013 0.000 1.113 474 N HN -0.022 nan 8.380 nan 0.000 0.486 475 G N 0.942 109.762 108.800 0.033 0.000 2.621 475 G HA2 0.250 4.211 3.960 0.002 0.000 0.271 475 G HA3 0.250 4.211 3.960 0.002 0.000 0.271 475 G C 1.017 175.961 174.900 0.074 0.000 1.236 475 G CA -0.426 44.709 45.100 0.058 0.000 0.958 475 G HN 0.039 nan 8.290 nan 0.000 0.512 476 L N -0.462 120.821 121.223 0.101 0.000 2.083 476 L HA -0.005 4.336 4.340 0.002 0.000 0.209 476 L C 2.315 179.279 176.870 0.158 0.000 1.083 476 L CA 1.441 56.345 54.840 0.107 0.000 0.752 476 L CB -0.550 41.578 42.059 0.115 0.000 0.899 476 L HN 0.770 nan 8.230 nan 0.000 0.433 477 W N 0.128 121.428 121.300 0.001 0.000 2.325 477 W HA -0.211 4.450 4.660 0.002 0.000 0.299 477 W C 1.761 178.270 176.519 -0.017 0.000 1.215 477 W CA 1.333 58.688 57.345 0.017 0.000 1.244 477 W CB -0.225 29.268 29.460 0.055 0.000 1.140 477 W HN 0.387 nan 8.180 nan 0.000 0.523 478 G N -0.165 108.661 108.800 0.044 0.000 2.813 478 G HA2 -0.125 3.836 3.960 0.002 0.000 0.209 478 G HA3 -0.125 3.836 3.960 0.002 0.000 0.209 478 G C 1.402 176.209 174.900 -0.154 0.000 1.150 478 G CA 0.271 45.268 45.100 -0.171 0.000 0.785 478 G HN 0.235 nan 8.290 nan 0.000 0.535 479 K N -0.257 120.088 120.400 -0.091 0.000 2.399 479 K HA 0.254 4.575 4.320 0.002 0.000 0.196 479 K C 1.071 177.627 176.600 -0.073 0.000 1.117 479 K CA -0.267 55.976 56.287 -0.073 0.000 0.965 479 K CB 0.459 32.937 32.500 -0.038 0.000 0.983 479 K HN 0.463 nan 8.250 nan 0.000 0.531 480 I N 0.750 121.268 120.570 -0.087 0.000 2.779 480 I HA 0.087 4.258 4.170 0.002 0.000 0.285 480 I C -0.207 175.841 176.117 -0.115 0.000 1.134 480 I CA -0.760 60.489 61.300 -0.085 0.000 1.398 480 I CB 0.292 38.246 38.000 -0.076 0.000 1.404 480 I HN -0.073 nan 8.210 nan 0.000 0.587 481 N N 3.145 121.799 118.700 -0.078 0.000 2.374 481 N HA 0.005 4.746 4.740 0.002 0.000 0.241 481 N C 1.021 176.471 175.510 -0.100 0.000 1.262 481 N CA 0.593 53.601 53.050 -0.069 0.000 0.880 481 N CB 0.910 39.375 38.487 -0.036 0.000 1.105 481 N HN 0.863 nan 8.380 nan 0.000 0.438 482 A N 2.634 125.405 122.820 -0.081 0.000 1.908 482 A HA -0.223 4.098 4.320 0.002 0.000 0.218 482 A C 2.174 179.731 177.584 -0.046 0.000 1.181 482 A CA 1.699 53.688 52.037 -0.079 0.000 0.627 482 A CB -0.409 18.573 19.000 -0.030 0.000 0.818 482 A HN 0.775 nan 8.150 nan 0.000 0.445 483 R N -0.377 120.115 120.500 -0.014 0.000 2.096 483 R HA -0.167 4.174 4.340 0.002 0.000 0.235 483 R C 1.203 177.522 176.300 0.031 0.000 1.127 483 R CA 1.899 58.012 56.100 0.021 0.000 0.968 483 R CB -0.270 30.044 30.300 0.022 0.000 0.861 483 R HN 0.501 nan 8.270 nan 0.000 0.440 484 D N -0.290 120.109 120.400 -0.002 0.000 2.194 484 D HA -0.142 4.499 4.640 0.002 0.000 0.204 484 D C 1.808 178.105 176.300 -0.005 0.000 0.964 484 D CA 0.674 54.681 54.000 0.012 0.000 0.846 484 D CB -0.283 40.517 40.800 -0.000 0.000 0.962 484 D HN 0.277 nan 8.370 nan 0.000 0.490 485 R N 1.031 121.459 120.500 -0.121 0.000 2.091 485 R HA -0.122 4.219 4.340 0.002 0.000 0.238 485 R C 2.245 178.534 176.300 -0.017 0.000 1.136 485 R CA 1.798 57.748 56.100 -0.250 0.000 0.959 485 R CB -0.572 29.398 30.300 -0.551 0.000 0.856 485 R HN 0.172 nan 8.270 nan 0.000 0.437 486 G N 1.103 109.911 108.800 0.014 0.000 2.440 486 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 486 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 486 G C 1.423 176.434 174.900 0.184 0.000 1.154 486 G CA 0.393 45.525 45.100 0.054 0.000 0.767 486 G HN 0.240 nan 8.290 nan 0.000 0.552 487 R N 0.111 120.764 120.500 0.254 0.000 2.083 487 R HA 0.003 4.344 4.340 0.002 0.000 0.237 487 R C 2.692 179.149 176.300 0.262 0.000 1.137 487 R CA 0.866 57.149 56.100 0.306 0.000 0.951 487 R CB -1.017 29.386 30.300 0.170 0.000 0.851 487 R HN 0.409 nan 8.270 nan 0.000 0.434 488 L N 0.591 121.943 121.223 0.217 0.000 2.079 488 L HA -0.179 4.162 4.340 0.002 0.000 0.210 488 L C 2.492 179.504 176.870 0.236 0.000 1.081 488 L CA 1.153 56.133 54.840 0.233 0.000 0.752 488 L CB -0.442 41.810 42.059 0.322 0.000 0.896 488 L HN 0.138 nan 8.230 nan 0.000 0.433 489 L N -2.156 119.221 121.223 0.258 0.000 2.156 489 L HA -0.192 4.149 4.340 0.002 0.000 0.208 489 L C 2.454 179.450 176.870 0.209 0.000 1.095 489 L CA 1.097 56.091 54.840 0.257 0.000 0.770 489 L CB -0.509 41.729 42.059 0.298 0.000 0.914 489 L HN 0.173 nan 8.230 nan 0.000 0.439 490 Y N -0.099 120.316 120.300 0.191 0.000 2.145 490 Y HA -0.296 4.255 4.550 0.001 0.000 0.286 490 Y C 2.928 178.897 175.900 0.114 0.000 1.145 490 Y CA 1.185 59.375 58.100 0.149 0.000 1.148 490 Y CB -0.119 38.404 38.460 0.105 0.000 0.981 490 Y HN 0.059 nan 8.280 nan 0.000 0.507 491 R N 0.905 121.567 120.500 0.270 0.000 2.091 491 R HA -0.196 4.145 4.340 0.002 0.000 0.238 491 R C 2.049 178.409 176.300 0.100 0.000 1.136 491 R CA 1.515 57.709 56.100 0.157 0.000 0.959 491 R CB -1.143 29.233 30.300 0.126 0.000 0.856 491 R HN 0.374 nan 8.270 nan 0.000 0.437 492 L N 0.330 121.592 121.223 0.065 0.000 2.043 492 L HA -0.057 4.284 4.340 0.002 0.000 0.212 492 L C 2.139 178.984 176.870 -0.041 0.000 1.075 492 L CA 2.364 57.167 54.840 -0.062 0.000 0.752 492 L CB -1.125 40.827 42.059 -0.178 0.000 0.891 492 L HN 0.297 nan 8.230 nan 0.000 0.432 493 A N -1.008 121.861 122.820 0.081 0.000 1.933 493 A HA -0.208 4.113 4.320 0.002 0.000 0.218 493 A C 2.001 179.675 177.584 0.149 0.000 1.175 493 A CA 1.817 53.953 52.037 0.165 0.000 0.628 493 A CB -0.782 18.392 19.000 0.289 0.000 0.814 493 A HN 0.546 nan 8.150 nan 0.000 0.444 494 D N -0.274 120.211 120.400 0.143 0.000 2.117 494 D HA -0.093 4.548 4.640 0.002 0.000 0.198 494 D C 2.094 178.463 176.300 0.116 0.000 0.982 494 D CA 1.399 55.472 54.000 0.122 0.000 0.828 494 D CB -0.406 40.459 40.800 0.109 0.000 0.967 494 D HN 0.217 nan 8.370 nan 0.000 0.464 495 V N 1.065 121.039 119.914 0.099 0.000 2.343 495 V HA -0.254 3.867 4.120 0.002 0.000 0.247 495 V C 2.522 178.729 176.094 0.188 0.000 1.051 495 V CA 1.385 63.763 62.300 0.130 0.000 1.036 495 V CB -0.425 31.413 31.823 0.025 0.000 0.654 495 V HN 0.197 nan 8.190 nan 0.000 0.451 496 M N -0.455 119.202 119.600 0.095 0.000 2.108 496 M HA -0.233 4.248 4.480 0.002 0.000 0.261 496 M C 2.267 178.669 176.300 0.171 0.000 1.066 496 M CA 2.085 57.459 55.300 0.124 0.000 1.107 496 M CB -0.521 32.149 32.600 0.117 0.000 1.356 496 M HN 0.371 nan 8.290 nan 0.000 0.406 497 E N 0.448 120.738 120.200 0.150 0.000 2.106 497 E HA -0.228 4.123 4.350 0.002 0.000 0.192 497 E C 1.911 178.575 176.600 0.108 0.000 0.984 497 E CA 1.160 57.636 56.400 0.126 0.000 0.806 497 E CB 0.075 29.842 29.700 0.113 0.000 0.750 497 E HN 0.560 nan 8.360 nan 0.000 0.458 498 Q N -0.872 118.998 119.800 0.117 0.000 2.291 498 Q HA -0.138 4.203 4.340 0.002 0.000 0.206 498 Q C 0.648 176.601 176.000 -0.078 0.000 0.976 498 Q CA 1.128 56.944 55.803 0.022 0.000 0.875 498 Q CB 0.071 28.812 28.738 0.004 0.000 0.927 498 Q HN 0.396 nan 8.270 nan 0.000 0.450 499 H N -0.673 118.420 119.070 0.039 0.000 2.486 499 H HA 0.060 4.617 4.556 0.001 0.000 0.284 499 H C 1.232 176.595 175.328 0.057 0.000 1.103 499 H CA -0.097 55.974 56.048 0.039 0.000 1.089 499 H CB 0.314 30.095 29.762 0.031 0.000 1.603 499 H HN 0.307 nan 8.280 nan 0.000 0.557 500 Q N 0.267 120.151 119.800 0.141 0.000 2.119 500 Q HA -0.134 4.207 4.340 0.002 0.000 0.201 500 Q C 0.807 176.875 176.000 0.114 0.000 0.972 500 Q CA 1.477 57.352 55.803 0.120 0.000 0.847 500 Q CB 0.110 28.901 28.738 0.089 0.000 0.903 500 Q HN 0.320 nan 8.270 nan 0.000 0.433 501 E N 1.682 121.959 120.200 0.128 0.000 2.047 501 E HA -0.204 4.147 4.350 0.002 0.000 0.191 501 E C 1.831 178.563 176.600 0.221 0.000 0.987 501 E CA 1.510 58.038 56.400 0.214 0.000 0.799 501 E CB -0.086 29.724 29.700 0.183 0.000 0.752 501 E HN 0.587 nan 8.360 nan 0.000 0.449 502 E N 0.544 120.831 120.200 0.145 0.000 2.058 502 E HA -0.198 4.153 4.350 0.002 0.000 0.194 502 E C 1.923 178.604 176.600 0.135 0.000 0.997 502 E CA 0.991 57.466 56.400 0.125 0.000 0.801 502 E CB -0.089 29.681 29.700 0.117 0.000 0.746 502 E HN 0.206 nan 8.360 nan 0.000 0.450 503 L N 0.276 121.586 121.223 0.145 0.000 2.056 503 L HA -0.130 4.211 4.340 0.002 0.000 0.207 503 L C 2.673 179.613 176.870 0.116 0.000 1.078 503 L CA 1.033 55.950 54.840 0.128 0.000 0.749 503 L CB -0.450 41.690 42.059 0.135 0.000 0.901 503 L HN 0.232 nan 8.230 nan 0.000 0.433 504 A N -0.467 122.422 122.820 0.116 0.000 1.972 504 A HA -0.178 4.143 4.320 0.002 0.000 0.219 504 A C 2.349 180.053 177.584 0.200 0.000 1.169 504 A CA 2.222 54.303 52.037 0.074 0.000 0.635 504 A CB -0.805 18.126 19.000 -0.115 0.000 0.810 504 A HN 0.403 nan 8.150 nan 0.000 0.446 505 T N 0.409 115.128 114.554 0.276 0.000 2.737 505 T HA -0.061 4.290 4.350 0.002 0.000 0.265 505 T C 1.797 176.554 174.700 0.096 0.000 1.038 505 T CA 1.433 63.645 62.100 0.187 0.000 1.144 505 T CB -0.418 68.504 68.868 0.090 0.000 0.866 505 T HN 0.441 nan 8.240 nan 0.000 0.434 506 I N 0.979 121.601 120.570 0.087 0.000 2.208 506 I HA -0.188 3.983 4.170 0.002 0.000 0.245 506 I C 2.717 178.868 176.117 0.057 0.000 1.097 506 I CA 1.362 62.701 61.300 0.066 0.000 1.363 506 I CB -0.344 37.700 38.000 0.074 0.000 1.051 506 I HN 0.200 nan 8.210 nan 0.000 0.413 507 E N 1.065 121.299 120.200 0.056 0.000 2.106 507 E HA -0.159 4.192 4.350 0.002 0.000 0.192 507 E C 2.173 178.759 176.600 -0.024 0.000 0.984 507 E CA 1.342 57.755 56.400 0.020 0.000 0.806 507 E CB -0.109 29.592 29.700 0.001 0.000 0.750 507 E HN 0.440 nan 8.360 nan 0.000 0.458 508 A N 0.288 123.108 122.820 -0.001 0.000 1.902 508 A HA -0.146 4.175 4.320 0.002 0.000 0.217 508 A C 2.189 179.769 177.584 -0.006 0.000 1.181 508 A CA 1.276 53.310 52.037 -0.006 0.000 0.623 508 A CB -0.639 18.402 19.000 0.068 0.000 0.818 508 A HN 0.304 nan 8.150 nan 0.000 0.443 509 L N -1.023 120.207 121.223 0.012 0.000 2.056 509 L HA -0.137 4.204 4.340 0.002 0.000 0.207 509 L C 2.311 179.190 176.870 0.015 0.000 1.078 509 L CA 1.680 56.525 54.840 0.009 0.000 0.749 509 L CB -0.495 41.572 42.059 0.014 0.000 0.901 509 L HN 0.321 nan 8.230 nan 0.000 0.433 510 D N -0.510 119.906 120.400 0.027 0.000 2.213 510 D HA -0.033 4.608 4.640 0.002 0.000 0.205 510 D C 1.654 177.981 176.300 0.045 0.000 0.961 510 D CA 1.165 55.191 54.000 0.042 0.000 0.853 510 D CB 0.417 41.252 40.800 0.058 0.000 0.967 510 D HN 0.231 nan 8.370 nan 0.000 0.496 511 A N -1.524 121.314 122.820 0.030 0.000 2.456 511 A HA 0.547 4.868 4.320 0.002 0.000 0.237 511 A C 1.581 179.156 177.584 -0.013 0.000 1.217 511 A CA 0.735 52.797 52.037 0.041 0.000 0.962 511 A CB 0.364 19.406 19.000 0.071 0.000 1.079 511 A HN 0.241 nan 8.150 nan 0.000 0.536 512 G N -0.734 108.034 108.800 -0.053 0.000 2.148 512 G HA2 0.086 4.047 3.960 0.002 0.000 0.254 512 G HA3 0.086 4.047 3.960 0.002 0.000 0.254 512 G C 0.480 175.295 174.900 -0.141 0.000 0.981 512 G CA 0.326 45.359 45.100 -0.112 0.000 0.670 512 G HN 1.697 nan 8.290 nan 0.000 0.528 513 A N 0.146 122.866 122.820 -0.167 0.000 2.492 513 A HA 0.589 4.910 4.320 0.002 0.000 0.254 513 A C 1.001 178.466 177.584 -0.199 0.000 1.091 513 A CA 0.347 52.204 52.037 -0.299 0.000 0.768 513 A CB 0.595 19.172 19.000 -0.705 0.000 1.028 513 A HN 1.281 nan 8.150 nan 0.000 0.498 514 V N 4.404 124.226 119.914 -0.154 0.000 2.557 514 V HA -0.156 3.965 4.120 0.002 0.000 0.301 514 V C 1.366 177.436 176.094 -0.039 0.000 1.026 514 V CA 0.859 63.125 62.300 -0.058 0.000 1.137 514 V CB -0.592 31.207 31.823 -0.041 0.000 0.917 514 V HN 0.993 nan 8.190 nan 0.000 0.484 515 Y N 4.868 125.125 120.300 -0.072 0.000 2.128 515 Y HA -0.306 4.245 4.550 0.002 0.000 0.284 515 Y C 2.596 178.483 175.900 -0.022 0.000 1.154 515 Y CA 2.490 60.558 58.100 -0.052 0.000 1.149 515 Y CB -0.271 38.172 38.460 -0.029 0.000 0.976 515 Y HN 0.840 nan 8.280 nan 0.000 0.505 516 T N -0.988 113.551 114.554 -0.025 0.000 2.788 516 T HA -0.232 4.119 4.350 0.002 0.000 0.268 516 T C 2.029 176.672 174.700 -0.095 0.000 1.044 516 T CA 1.486 63.535 62.100 -0.085 0.000 1.139 516 T CB -0.881 68.013 68.868 0.043 0.000 0.867 516 T HN 0.463 nan 8.240 nan 0.000 0.454 517 L N 0.783 121.973 121.223 -0.054 0.000 2.056 517 L HA 0.082 4.423 4.340 0.002 0.000 0.207 517 L C 3.056 179.953 176.870 0.046 0.000 1.078 517 L CA 1.673 56.516 54.840 0.004 0.000 0.749 517 L CB -1.027 41.014 42.059 -0.030 0.000 0.901 517 L HN 0.436 nan 8.230 nan 0.000 0.433 518 A N -0.074 122.690 122.820 -0.094 0.000 1.972 518 A HA -0.206 4.115 4.320 0.002 0.000 0.219 518 A C 2.185 179.731 177.584 -0.064 0.000 1.169 518 A CA 1.326 53.302 52.037 -0.101 0.000 0.635 518 A CB -0.592 18.231 19.000 -0.295 0.000 0.810 518 A HN 0.488 nan 8.150 nan 0.000 0.446 519 L N -1.133 119.958 121.223 -0.220 0.000 2.056 519 L HA -0.174 4.167 4.340 0.002 0.000 0.207 519 L C 2.652 179.504 176.870 -0.030 0.000 1.078 519 L CA 1.976 56.710 54.840 -0.176 0.000 0.749 519 L CB -0.286 41.603 42.059 -0.283 0.000 0.901 519 L HN 0.463 nan 8.230 nan 0.000 0.433 520 K N -1.419 118.984 120.400 0.005 0.000 2.137 520 K HA -0.070 4.251 4.320 0.002 0.000 0.202 520 K C 1.625 178.284 176.600 0.098 0.000 1.052 520 K CA 1.468 57.789 56.287 0.056 0.000 0.961 520 K CB 0.264 32.805 32.500 0.069 0.000 0.741 520 K HN 0.174 nan 8.250 nan 0.000 0.452 521 T N -1.201 113.441 114.554 0.146 0.000 3.397 521 T HA 0.066 4.417 4.350 0.002 0.000 0.233 521 T C 1.263 176.027 174.700 0.107 0.000 0.969 521 T CA 0.272 62.456 62.100 0.141 0.000 1.316 521 T CB -0.460 68.541 68.868 0.223 0.000 1.175 521 T HN 0.156 nan 8.240 nan 0.000 0.381 522 H N 0.774 119.883 119.070 0.065 0.000 2.357 522 H HA -0.023 4.534 4.556 0.002 0.000 0.296 522 H C 2.052 177.406 175.328 0.044 0.000 1.108 522 H CA 1.665 57.751 56.048 0.063 0.000 1.273 522 H CB -0.427 29.387 29.762 0.087 0.000 1.367 522 H HN 0.112 nan 8.280 nan 0.000 0.498 523 V N -1.111 118.911 119.914 0.180 0.000 2.690 523 V HA 0.085 4.206 4.120 0.002 0.000 0.240 523 V C 2.586 178.758 176.094 0.130 0.000 1.078 523 V CA 1.168 63.550 62.300 0.136 0.000 1.102 523 V CB -0.632 31.251 31.823 0.099 0.000 0.800 523 V HN 0.575 nan 8.190 nan 0.000 0.479 524 G N -0.355 108.509 108.800 0.107 0.000 2.440 524 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 524 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 524 G C 1.642 176.615 174.900 0.122 0.000 1.154 524 G CA 1.299 46.461 45.100 0.103 0.000 0.767 524 G HN 0.386 nan 8.290 nan 0.000 0.552 525 M N 0.789 120.461 119.600 0.120 0.000 2.254 525 M HA -0.025 4.455 4.480 0.002 0.000 0.265 525 M C 2.641 179.065 176.300 0.207 0.000 1.066 525 M CA 1.243 56.629 55.300 0.143 0.000 1.123 525 M CB 0.054 32.735 32.600 0.136 0.000 1.388 525 M HN 0.236 nan 8.290 nan 0.000 0.425 526 S N 0.877 116.699 115.700 0.203 0.000 2.382 526 S HA -0.105 4.366 4.470 0.002 0.000 0.228 526 S C 1.673 176.500 174.600 0.380 0.000 1.027 526 S CA 1.252 59.618 58.200 0.275 0.000 0.991 526 S CB -0.431 62.908 63.200 0.231 0.000 0.823 526 S HN 0.492 nan 8.310 nan 0.000 0.469 527 I N 1.622 122.369 120.570 0.295 0.000 2.202 527 I HA -0.228 3.943 4.170 0.002 0.000 0.242 527 I C 2.745 179.034 176.117 0.287 0.000 1.091 527 I CA 1.210 62.687 61.300 0.296 0.000 1.368 527 I CB -0.423 37.701 38.000 0.206 0.000 1.058 527 I HN 0.306 nan 8.210 nan 0.000 0.410 528 Q N 0.100 120.030 119.800 0.215 0.000 2.096 528 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 528 Q C 2.236 178.354 176.000 0.197 0.000 0.982 528 Q CA 2.242 58.150 55.803 0.175 0.000 0.850 528 Q CB -0.299 28.502 28.738 0.104 0.000 0.901 528 Q HN 0.534 nan 8.270 nan 0.000 0.422 529 T N 0.576 115.261 114.554 0.219 0.000 2.674 529 T HA -0.151 4.200 4.350 0.002 0.000 0.265 529 T C 1.458 176.306 174.700 0.247 0.000 1.039 529 T CA 1.324 63.556 62.100 0.221 0.000 1.150 529 T CB -0.437 68.565 68.868 0.224 0.000 0.864 529 T HN 0.191 nan 8.240 nan 0.000 0.427 530 F N 1.245 121.370 119.950 0.291 0.000 2.134 530 F HA -0.031 4.497 4.527 0.002 0.000 0.299 530 F C 2.718 178.610 175.800 0.153 0.000 1.097 530 F CA 1.112 59.262 58.000 0.250 0.000 1.264 530 F CB -0.258 38.877 39.000 0.224 0.000 1.001 530 F HN -0.038 nan 8.300 nan 0.000 0.479 531 R N -1.265 119.422 120.500 0.310 0.000 2.081 531 R HA -0.209 4.132 4.340 0.002 0.000 0.235 531 R C 2.124 178.470 176.300 0.076 0.000 1.131 531 R CA 1.646 57.863 56.100 0.195 0.000 0.960 531 R CB -0.729 29.739 30.300 0.280 0.000 0.856 531 R HN 0.325 nan 8.270 nan 0.000 0.436 532 Y N 0.396 120.678 120.300 -0.030 0.000 2.089 532 Y HA -0.245 4.306 4.550 0.002 0.000 0.282 532 Y C 1.762 177.528 175.900 -0.223 0.000 1.139 532 Y CA 1.661 59.648 58.100 -0.189 0.000 1.123 532 Y CB -0.415 37.857 38.460 -0.314 0.000 0.980 532 Y HN -0.100 nan 8.280 nan 0.000 0.493 533 F N 0.045 120.037 119.950 0.070 0.000 2.234 533 F HA -0.080 4.448 4.527 0.002 0.000 0.299 533 F C 2.564 178.326 175.800 -0.063 0.000 1.087 533 F CA 1.025 59.054 58.000 0.049 0.000 1.340 533 F CB -1.155 37.896 39.000 0.085 0.000 1.031 533 F HN 0.174 nan 8.300 nan 0.000 0.500 534 A N 0.257 123.035 122.820 -0.070 0.000 1.940 534 A HA -0.128 4.193 4.320 0.002 0.000 0.219 534 A C 2.557 179.892 177.584 -0.415 0.000 1.176 534 A CA 1.850 53.655 52.037 -0.387 0.000 0.631 534 A CB -1.537 16.832 19.000 -1.051 0.000 0.814 534 A HN 0.397 nan 8.150 nan 0.000 0.446 535 G N -2.673 105.897 108.800 -0.384 0.000 2.572 535 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 535 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 535 G C 1.280 176.008 174.900 -0.286 0.000 1.133 535 G CA 0.524 45.490 45.100 -0.223 0.000 0.791 535 G HN 0.679 nan 8.290 nan 0.000 0.538 536 W N 0.006 121.188 121.300 -0.196 0.000 2.518 536 W HA 0.006 4.666 4.660 0.001 0.000 0.273 536 W C 2.533 179.030 176.519 -0.036 0.000 1.247 536 W CA 0.042 57.316 57.345 -0.118 0.000 1.288 536 W CB -0.136 29.281 29.460 -0.071 0.000 1.107 536 W HN 0.145 nan 8.180 nan 0.000 0.586 537 C N 0.737 120.151 119.300 0.191 0.000 2.385 537 C HA -0.249 4.212 4.460 0.002 0.000 0.275 537 C C 1.936 176.987 174.990 0.102 0.000 1.207 537 C CA 1.865 60.957 59.018 0.122 0.000 1.760 537 C CB -1.276 26.492 27.740 0.046 0.000 2.051 537 C HN 0.472 nan 8.230 nan 0.000 0.467 538 D N -0.361 120.088 120.400 0.082 0.000 2.358 538 D HA 0.022 4.663 4.640 0.002 0.000 0.224 538 D C 0.951 177.300 176.300 0.082 0.000 1.123 538 D CA 0.298 54.336 54.000 0.063 0.000 0.833 538 D CB -0.576 40.246 40.800 0.037 0.000 0.946 538 D HN 0.456 nan 8.370 nan 0.000 0.505 539 K N -0.041 120.450 120.400 0.152 0.000 2.447 539 K HA 0.308 4.629 4.320 0.002 0.000 0.205 539 K C 0.206 177.017 176.600 0.352 0.000 1.059 539 K CA -0.330 56.080 56.287 0.204 0.000 1.065 539 K CB 1.253 33.801 32.500 0.080 0.000 0.885 539 K HN 0.103 nan 8.250 nan 0.000 0.545 540 I N 2.587 123.318 120.570 0.268 0.000 2.379 540 I HA 0.023 4.194 4.170 0.002 0.000 0.290 540 I C -0.195 175.984 176.117 0.104 0.000 1.063 540 I CA 0.268 61.664 61.300 0.161 0.000 1.351 540 I CB 0.592 38.654 38.000 0.104 0.000 1.410 540 I HN 0.043 nan 8.210 nan 0.000 0.505 541 Q N 4.250 124.102 119.800 0.085 0.000 2.356 541 Q HA 0.510 4.851 4.340 0.002 0.000 0.270 541 Q C 0.138 176.165 176.000 0.044 0.000 1.058 541 Q CA -0.688 55.156 55.803 0.067 0.000 0.802 541 Q CB 2.617 31.403 28.738 0.079 0.000 1.303 541 Q HN 0.771 nan 8.270 nan 0.000 0.444 542 G N 0.636 109.460 108.800 0.040 0.000 2.531 542 G HA2 0.742 4.703 3.960 0.002 0.000 0.253 542 G HA3 0.742 4.703 3.960 0.002 0.000 0.253 542 G C -1.029 173.891 174.900 0.034 0.000 1.439 542 G CA -0.149 44.971 45.100 0.033 0.000 1.056 542 G HN 0.627 nan 8.290 nan 0.000 0.555 543 A N -1.292 121.549 122.820 0.034 0.000 2.469 543 A HA 0.816 5.137 4.320 0.002 0.000 0.299 543 A C -0.127 177.480 177.584 0.038 0.000 1.098 543 A CA -0.085 51.972 52.037 0.032 0.000 0.737 543 A CB 1.529 20.545 19.000 0.027 0.000 1.312 543 A HN 1.392 nan 8.150 nan 0.000 0.414 544 T N -0.722 113.852 114.554 0.034 0.000 2.829 544 T HA 0.749 5.100 4.350 0.002 0.000 0.280 544 T C -0.577 174.144 174.700 0.035 0.000 0.999 544 T CA -0.348 61.775 62.100 0.037 0.000 0.983 544 T CB 0.637 69.520 68.868 0.026 0.000 0.968 544 T HN 0.462 nan 8.240 nan 0.000 0.446 545 I N 4.108 124.703 120.570 0.042 0.000 2.436 545 I HA 0.364 4.535 4.170 0.002 0.000 0.289 545 I C -2.119 174.019 176.117 0.036 0.000 1.010 545 I CA -2.769 58.553 61.300 0.036 0.000 1.098 545 I CB 2.887 40.909 38.000 0.036 0.000 1.266 545 I HN 0.507 nan 8.210 nan 0.000 0.434 546 P HA 0.126 nan 4.420 nan 0.000 0.225 546 P C -0.205 177.108 177.300 0.022 0.000 1.813 546 P CA -0.204 62.911 63.100 0.024 0.000 1.013 546 P CB -0.419 31.292 31.700 0.017 0.000 1.961 547 I N -1.079 119.508 120.570 0.028 0.000 2.882 547 I HA 0.259 4.430 4.170 0.002 0.000 0.286 547 I C 0.193 176.319 176.117 0.015 0.000 1.139 547 I CA -0.536 60.778 61.300 0.023 0.000 1.379 547 I CB -0.512 37.508 38.000 0.032 0.000 1.410 547 I HN -0.083 nan 8.210 nan 0.000 0.594 548 N N 3.370 122.075 118.700 0.008 0.000 2.407 548 N HA 0.021 4.762 4.740 0.002 0.000 0.250 548 N C -0.203 175.305 175.510 -0.004 0.000 1.236 548 N CA 0.062 53.111 53.050 -0.000 0.000 0.879 548 N CB 0.250 38.735 38.487 -0.002 0.000 1.088 548 N HN 0.472 nan 8.380 nan 0.000 0.450 549 Q N 0.638 120.429 119.800 -0.016 0.000 2.257 549 Q HA 0.390 4.731 4.340 0.002 0.000 0.255 549 Q C -0.475 175.503 176.000 -0.037 0.000 0.920 549 Q CA -0.592 55.191 55.803 -0.034 0.000 0.927 549 Q CB 1.466 30.174 28.738 -0.049 0.000 1.229 549 Q HN 0.599 nan 8.270 nan 0.000 0.433 550 A N 4.567 127.362 122.820 -0.042 0.000 3.026 550 A HA 0.100 4.421 4.320 0.002 0.000 0.272 550 A C 0.252 177.807 177.584 -0.047 0.000 1.782 550 A CA -0.326 51.689 52.037 -0.036 0.000 1.451 550 A CB -0.262 18.721 19.000 -0.028 0.000 1.081 550 A HN 0.349 nan 8.150 nan 0.000 0.611 551 R N 1.738 122.212 120.500 -0.043 0.000 2.640 551 R HA 0.095 4.436 4.340 0.002 0.000 0.270 551 R C -1.525 174.753 176.300 -0.036 0.000 1.024 551 R CA -1.383 54.690 56.100 -0.045 0.000 1.085 551 R CB -0.026 30.253 30.300 -0.035 0.000 0.963 551 R HN 0.476 nan 8.270 nan 0.000 0.426 552 P HA 0.055 nan 4.420 nan 0.000 0.253 552 P C -0.493 176.767 177.300 -0.068 0.000 1.260 552 P CA 0.087 63.160 63.100 -0.045 0.000 0.800 552 P CB 0.459 32.140 31.700 -0.031 0.000 1.162 553 N N 1.139 119.790 118.700 -0.082 0.000 2.405 553 N HA 0.269 5.010 4.740 0.002 0.000 0.269 553 N C 0.365 175.747 175.510 -0.213 0.000 1.249 553 N CA -0.294 52.675 53.050 -0.134 0.000 0.974 553 N CB 1.159 39.586 38.487 -0.100 0.000 1.204 553 N HN 0.027 nan 8.380 nan 0.000 0.565 554 R N 0.174 120.428 120.500 -0.411 0.000 2.832 554 R HA 0.456 4.797 4.340 0.002 0.000 0.271 554 R C -0.855 175.146 176.300 -0.499 0.000 0.996 554 R CA -0.705 55.057 56.100 -0.563 0.000 0.977 554 R CB 1.185 30.890 30.300 -0.991 0.000 1.168 554 R HN 0.580 nan 8.270 nan 0.000 0.482 555 N N 0.471 119.046 118.700 -0.208 0.000 2.225 555 N HA 0.408 5.149 4.740 0.002 0.000 0.298 555 N C -1.852 173.780 175.510 0.203 0.000 1.076 555 N CA -0.711 52.372 53.050 0.055 0.000 0.792 555 N CB 2.073 40.590 38.487 0.050 0.000 1.498 555 N HN 0.216 nan 8.380 nan 0.000 0.474 556 L N 1.051 122.473 121.223 0.332 0.000 2.362 556 L HA 0.713 5.054 4.340 0.002 0.000 0.275 556 L C -1.111 175.933 176.870 0.290 0.000 0.998 556 L CA 0.022 55.001 54.840 0.231 0.000 0.820 556 L CB 1.914 43.994 42.059 0.034 0.000 1.270 556 L HN 0.522 nan 8.230 nan 0.000 0.415 557 T N 6.254 120.921 114.554 0.188 0.000 2.841 557 T HA 0.727 5.078 4.350 0.002 0.000 0.285 557 T C -0.920 173.864 174.700 0.140 0.000 0.991 557 T CA -0.341 61.865 62.100 0.176 0.000 0.966 557 T CB 1.209 70.141 68.868 0.108 0.000 0.962 557 T HN 0.630 nan 8.240 nan 0.000 0.438 558 L N 0.779 122.098 121.223 0.159 0.000 2.350 558 L HA 1.006 5.346 4.340 0.002 0.000 0.260 558 L C 0.003 176.925 176.870 0.086 0.000 1.015 558 L CA -0.882 54.027 54.840 0.116 0.000 0.821 558 L CB 1.504 43.647 42.059 0.139 0.000 1.370 558 L HN 0.605 nan 8.230 nan 0.000 0.416 559 T N -1.628 112.963 114.554 0.061 0.000 2.888 559 T HA 0.616 4.967 4.350 0.002 0.000 0.284 559 T C -0.589 174.138 174.700 0.045 0.000 1.017 559 T CA -0.772 61.355 62.100 0.045 0.000 1.022 559 T CB 1.602 70.489 68.868 0.031 0.000 1.013 559 T HN 0.811 nan 8.240 nan 0.000 0.465 560 K N 1.838 122.261 120.400 0.039 0.000 2.292 560 K HA 0.351 4.672 4.320 0.002 0.000 0.257 560 K C -0.600 176.019 176.600 0.033 0.000 0.940 560 K CA -0.885 55.425 56.287 0.038 0.000 0.811 560 K CB 1.039 33.562 32.500 0.038 0.000 1.120 560 K HN 0.507 nan 8.250 nan 0.000 0.428 561 K N 3.388 123.809 120.400 0.034 0.000 2.227 561 K HA 0.248 4.569 4.320 0.002 0.000 0.280 561 K C -0.512 176.115 176.600 0.045 0.000 1.041 561 K CA -0.200 56.107 56.287 0.034 0.000 0.905 561 K CB 1.445 33.962 32.500 0.029 0.000 1.068 561 K HN 0.646 nan 8.250 nan 0.000 0.470 562 E N 2.695 122.929 120.200 0.056 0.000 2.343 562 E HA 0.346 4.697 4.350 0.002 0.000 0.270 562 E C -2.564 174.103 176.600 0.112 0.000 0.895 562 E CA -2.303 54.146 56.400 0.082 0.000 0.767 562 E CB 2.103 31.852 29.700 0.082 0.000 1.248 562 E HN 0.218 nan 8.360 nan 0.000 0.440 563 P HA -0.078 nan 4.420 nan 0.000 0.269 563 P C 0.908 178.297 177.300 0.149 0.000 1.209 563 P CA -0.063 63.163 63.100 0.210 0.000 0.776 563 P CB 0.572 32.518 31.700 0.409 0.000 0.876 564 V N 0.042 119.992 119.914 0.061 0.000 2.591 564 V HA 0.242 4.363 4.120 0.002 0.000 0.249 564 V C 1.068 177.045 176.094 -0.194 0.000 1.053 564 V CA 1.680 63.969 62.300 -0.019 0.000 1.068 564 V CB -1.583 30.236 31.823 -0.007 0.000 0.689 564 V HN 0.855 nan 8.190 nan 0.000 0.462 565 G N -0.370 108.141 108.800 -0.482 0.000 2.317 565 G HA2 -0.080 3.881 3.960 0.002 0.000 0.196 565 G HA3 -0.080 3.881 3.960 0.002 0.000 0.196 565 G C -0.554 173.926 174.900 -0.700 0.000 1.255 565 G CA -0.342 44.033 45.100 -1.208 0.000 1.243 565 G HN 0.759 nan 8.290 nan 0.000 0.535 566 V N 0.951 120.594 119.914 -0.452 0.000 2.470 566 V HA 0.428 4.549 4.120 0.002 0.000 0.276 566 V C 0.630 176.660 176.094 -0.107 0.000 1.040 566 V CA -0.056 62.119 62.300 -0.209 0.000 1.008 566 V CB 0.271 32.011 31.823 -0.138 0.000 0.990 566 V HN 0.850 nan 8.190 nan 0.000 0.477 567 C N 4.034 123.309 119.300 -0.042 0.000 2.435 567 C HA 0.837 5.298 4.460 0.002 0.000 0.333 567 C C 0.825 175.836 174.990 0.035 0.000 1.202 567 C CA -0.778 58.261 59.018 0.036 0.000 1.830 567 C CB 1.163 28.989 27.740 0.144 0.000 2.326 567 C HN 1.023 nan 8.230 nan 0.000 0.507 568 G N 1.752 110.586 108.800 0.056 0.000 2.372 568 G HA2 0.720 4.681 3.960 0.002 0.000 0.323 568 G HA3 0.720 4.681 3.960 0.002 0.000 0.323 568 G C -1.038 173.923 174.900 0.101 0.000 1.152 568 G CA -0.265 44.871 45.100 0.060 0.000 0.906 568 G HN 0.710 nan 8.290 nan 0.000 0.460 569 I N 1.947 122.574 120.570 0.095 0.000 2.436 569 I HA 0.340 4.511 4.170 0.002 0.000 0.289 569 I C -0.663 175.513 176.117 0.098 0.000 1.010 569 I CA -0.933 60.431 61.300 0.107 0.000 1.098 569 I CB 2.405 40.453 38.000 0.081 0.000 1.266 569 I HN 0.062 nan 8.210 nan 0.000 0.434 570 V N 7.369 127.359 119.914 0.125 0.000 2.443 570 V HA 0.537 4.658 4.120 0.002 0.000 0.293 570 V C -0.147 175.958 176.094 0.017 0.000 1.021 570 V CA -0.461 61.923 62.300 0.139 0.000 0.848 570 V CB 1.675 33.679 31.823 0.302 0.000 0.998 570 V HN 0.564 nan 8.190 nan 0.000 0.424 571 I N 3.829 124.382 120.570 -0.027 0.000 3.002 571 I HA 0.838 5.009 4.170 0.002 0.000 0.310 571 I C -2.661 173.378 176.117 -0.130 0.000 1.087 571 I CA -2.379 58.844 61.300 -0.130 0.000 1.017 571 I CB 2.604 40.547 38.000 -0.094 0.000 1.226 571 I HN 0.377 nan 8.210 nan 0.000 0.443 572 P HA 0.222 nan 4.420 nan 0.000 0.310 572 P C -0.321 176.879 177.300 -0.166 0.000 1.309 572 P CA -0.242 62.689 63.100 -0.281 0.000 0.769 572 P CB 0.805 32.203 31.700 -0.505 0.000 1.327 573 W N 0.093 121.378 121.300 -0.026 0.000 3.177 573 W HA 0.084 4.745 4.660 0.002 0.000 0.309 573 W C 0.932 177.441 176.519 -0.016 0.000 1.224 573 W CA 0.105 57.440 57.345 -0.016 0.000 1.718 573 W CB -1.379 28.062 29.460 -0.032 0.000 1.078 573 W HN 0.218 nan 8.180 nan 0.000 0.618 574 N N 1.838 120.400 118.700 -0.230 0.000 2.216 574 N HA -0.209 4.532 4.740 0.002 0.000 0.183 574 N C -0.332 174.954 175.510 -0.374 0.000 1.017 574 N CA 0.996 53.890 53.050 -0.259 0.000 0.861 574 N CB -1.088 37.058 38.487 -0.568 0.000 0.986 574 N HN 0.226 nan 8.380 nan 0.000 0.428 575 Y N -0.155 120.076 120.300 -0.115 0.000 2.705 575 Y HA 0.415 4.966 4.550 0.002 0.000 0.355 575 Y C -1.836 173.995 175.900 -0.115 0.000 1.039 575 Y CA -1.964 56.048 58.100 -0.146 0.000 1.233 575 Y CB 2.164 40.377 38.460 -0.412 0.000 1.103 575 Y HN -0.040 nan 8.280 nan 0.000 0.624 576 P HA -0.214 nan 4.420 nan 0.000 0.215 576 P C 1.767 179.073 177.300 0.010 0.000 1.157 576 P CA 1.064 64.203 63.100 0.065 0.000 0.868 576 P CB 0.500 32.264 31.700 0.107 0.000 0.788 577 L N -1.684 119.565 121.223 0.043 0.000 2.109 577 L HA -0.007 4.334 4.340 0.002 0.000 0.207 577 L C 2.372 179.189 176.870 -0.088 0.000 1.086 577 L CA 1.765 56.600 54.840 -0.008 0.000 0.760 577 L CB -1.073 41.024 42.059 0.063 0.000 0.910 577 L HN -0.121 nan 8.230 nan 0.000 0.437 578 M N -1.815 117.704 119.600 -0.135 0.000 2.156 578 M HA -0.188 4.293 4.480 0.002 0.000 0.264 578 M C 2.017 177.932 176.300 -0.642 0.000 1.067 578 M CA 1.507 56.594 55.300 -0.355 0.000 1.131 578 M CB 0.030 32.323 32.600 -0.513 0.000 1.368 578 M HN 0.253 nan 8.290 nan 0.000 0.416 579 M N -0.018 119.255 119.600 -0.546 0.000 2.117 579 M HA -0.177 4.304 4.480 0.002 0.000 0.262 579 M C 2.244 178.412 176.300 -0.221 0.000 1.065 579 M CA 1.487 56.504 55.300 -0.471 0.000 1.114 579 M CB -1.454 30.966 32.600 -0.299 0.000 1.361 579 M HN 0.429 nan 8.290 nan 0.000 0.408 580 L N -0.202 120.913 121.223 -0.180 0.000 2.012 580 L HA -0.225 4.116 4.340 0.002 0.000 0.210 580 L C 2.450 179.229 176.870 -0.151 0.000 1.073 580 L CA 1.438 56.186 54.840 -0.154 0.000 0.748 580 L CB -0.214 41.723 42.059 -0.203 0.000 0.891 580 L HN 0.205 nan 8.230 nan 0.000 0.431 581 S N -0.870 114.750 115.700 -0.133 0.000 2.355 581 S HA -0.174 4.297 4.470 0.002 0.000 0.222 581 S C 1.447 176.004 174.600 -0.071 0.000 1.031 581 S CA 1.338 59.500 58.200 -0.064 0.000 0.993 581 S CB -0.484 62.788 63.200 0.119 0.000 0.859 581 S HN 0.541 nan 8.310 nan 0.000 0.453 582 W N 2.277 123.475 121.300 -0.169 0.000 2.301 582 W HA -0.128 4.533 4.660 0.002 0.000 0.325 582 W C 2.270 178.666 176.519 -0.205 0.000 1.250 582 W CA 0.894 58.167 57.345 -0.119 0.000 1.261 582 W CB -0.971 28.463 29.460 -0.043 0.000 1.157 582 W HN 0.333 nan 8.180 nan 0.000 0.473 583 K N -1.422 119.030 120.400 0.088 0.000 2.076 583 K HA -0.040 4.281 4.320 0.002 0.000 0.204 583 K C 1.899 178.355 176.600 -0.240 0.000 1.051 583 K CA 1.760 58.039 56.287 -0.012 0.000 0.949 583 K CB -0.755 31.797 32.500 0.087 0.000 0.726 583 K HN 0.039 nan 8.250 nan 0.000 0.443 584 T N 1.415 115.855 114.554 -0.191 0.000 2.777 584 T HA -0.081 4.270 4.350 0.002 0.000 0.266 584 T C 2.069 176.618 174.700 -0.252 0.000 1.040 584 T CA 1.246 63.252 62.100 -0.156 0.000 1.141 584 T CB -0.178 68.712 68.868 0.036 0.000 0.868 584 T HN 0.288 nan 8.240 nan 0.000 0.444 585 A N 1.633 124.123 122.820 -0.550 0.000 1.877 585 A HA 0.153 4.474 4.320 0.002 0.000 0.216 585 A C 2.660 179.924 177.584 -0.533 0.000 1.186 585 A CA 1.844 53.479 52.037 -0.670 0.000 0.620 585 A CB -1.186 17.258 19.000 -0.927 0.000 0.822 585 A HN 0.496 nan 8.150 nan 0.000 0.443 586 A N -1.078 121.169 122.820 -0.956 0.000 1.902 586 A HA -0.217 4.104 4.320 0.002 0.000 0.217 586 A C 2.431 179.596 177.584 -0.699 0.000 1.181 586 A CA 1.767 53.147 52.037 -1.095 0.000 0.623 586 A CB -1.459 16.916 19.000 -1.041 0.000 0.818 586 A HN 0.871 nan 8.150 nan 0.000 0.443 587 C N -0.463 118.246 119.300 -0.986 0.000 2.429 587 C HA -0.035 4.426 4.460 0.002 0.000 0.277 587 C C 2.594 177.435 174.990 -0.248 0.000 1.262 587 C CA 1.271 59.684 59.018 -1.010 0.000 1.733 587 C CB -1.482 25.681 27.740 -0.962 0.000 2.010 587 C HN 0.570 nan 8.230 nan 0.000 0.483 588 L N 0.962 122.152 121.223 -0.056 0.000 2.179 588 L HA 0.049 4.390 4.340 0.002 0.000 0.208 588 L C 3.022 180.101 176.870 0.348 0.000 1.096 588 L CA 1.235 56.260 54.840 0.308 0.000 0.779 588 L CB -0.800 41.490 42.059 0.385 0.000 0.922 588 L HN 0.404 nan 8.230 nan 0.000 0.443 589 A N 0.432 123.347 122.820 0.158 0.000 1.972 589 A HA -0.129 4.192 4.320 0.002 0.000 0.219 589 A C 2.391 180.039 177.584 0.108 0.000 1.169 589 A CA 1.640 53.768 52.037 0.151 0.000 0.635 589 A CB -0.509 18.604 19.000 0.188 0.000 0.810 589 A HN 0.380 nan 8.150 nan 0.000 0.446 590 A N -1.994 120.874 122.820 0.081 0.000 2.206 590 A HA 0.395 4.716 4.320 0.002 0.000 0.211 590 A C 1.767 179.427 177.584 0.127 0.000 1.158 590 A CA 1.292 53.386 52.037 0.096 0.000 0.761 590 A CB -0.813 18.254 19.000 0.111 0.000 0.801 590 A HN 1.883 nan 8.150 nan 0.000 0.473 591 G N -1.063 107.837 108.800 0.167 0.000 2.144 591 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 591 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 591 G C -0.049 175.158 174.900 0.512 0.000 0.988 591 G CA 0.034 45.239 45.100 0.175 0.000 0.659 591 G HN 0.480 nan 8.290 nan 0.000 0.522 592 N N 0.617 119.596 118.700 0.465 0.000 2.434 592 N HA 0.616 5.357 4.740 0.002 0.000 0.266 592 N C 0.559 176.300 175.510 0.385 0.000 1.223 592 N CA 0.753 54.006 53.050 0.338 0.000 0.972 592 N CB 1.106 39.667 38.487 0.123 0.000 1.207 592 N HN 0.538 nan 8.380 nan 0.000 0.525 593 T N -3.191 111.458 114.554 0.158 0.000 2.942 593 T HA 0.679 5.030 4.350 0.002 0.000 0.289 593 T C -0.374 174.315 174.700 -0.019 0.000 1.044 593 T CA -0.767 61.349 62.100 0.027 0.000 1.023 593 T CB 1.578 70.476 68.868 0.051 0.000 1.123 593 T HN 0.223 nan 8.240 nan 0.000 0.512 594 V N 0.538 120.430 119.914 -0.036 0.000 2.971 594 V HA 0.697 4.818 4.120 0.002 0.000 0.309 594 V C -1.563 174.527 176.094 -0.006 0.000 1.130 594 V CA -0.736 61.557 62.300 -0.011 0.000 0.964 594 V CB 2.363 34.188 31.823 0.003 0.000 1.029 594 V HN 0.980 nan 8.190 nan 0.000 0.427 595 V N 6.962 126.878 119.914 0.003 0.000 2.407 595 V HA 0.555 4.676 4.120 0.002 0.000 0.291 595 V C -0.263 175.856 176.094 0.042 0.000 1.018 595 V CA -0.385 61.922 62.300 0.011 0.000 0.842 595 V CB 1.462 33.271 31.823 -0.023 0.000 0.996 595 V HN 0.672 nan 8.190 nan 0.000 0.426 596 I N 4.764 125.373 120.570 0.065 0.000 2.359 596 I HA 0.498 4.669 4.170 0.002 0.000 0.294 596 I C 0.135 176.299 176.117 0.079 0.000 0.987 596 I CA -0.580 60.764 61.300 0.073 0.000 1.225 596 I CB 1.579 39.629 38.000 0.083 0.000 1.366 596 I HN 0.330 nan 8.210 nan 0.000 0.466 597 K N 8.269 128.715 120.400 0.076 0.000 2.414 597 K HA 0.435 4.756 4.320 0.002 0.000 0.251 597 K C -2.580 174.066 176.600 0.077 0.000 1.037 597 K CA -1.950 54.385 56.287 0.081 0.000 0.980 597 K CB 1.390 33.940 32.500 0.084 0.000 1.280 597 K HN 0.215 nan 8.250 nan 0.000 0.451 598 P HA 0.073 nan 4.420 nan 0.000 0.272 598 P C -0.524 176.830 177.300 0.090 0.000 1.240 598 P CA -0.446 62.702 63.100 0.080 0.000 0.791 598 P CB 0.581 32.342 31.700 0.102 0.000 0.978 599 A N 1.667 124.544 122.820 0.095 0.000 2.540 599 A HA -0.051 4.270 4.320 0.002 0.000 0.239 599 A C 1.742 179.385 177.584 0.098 0.000 1.061 599 A CA 0.033 52.139 52.037 0.116 0.000 0.758 599 A CB -0.560 18.564 19.000 0.207 0.000 0.991 599 A HN 0.686 nan 8.150 nan 0.000 0.502 600 Q N 1.293 121.112 119.800 0.032 0.000 2.112 600 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 600 Q C 1.745 177.802 176.000 0.095 0.000 0.987 600 Q CA 2.458 58.245 55.803 -0.027 0.000 0.858 600 Q CB -0.331 28.259 28.738 -0.247 0.000 0.905 600 Q HN 0.987 nan 8.270 nan 0.000 0.420 601 V N -2.154 117.754 119.914 -0.010 0.000 3.305 601 V HA -0.001 4.120 4.120 0.002 0.000 0.269 601 V C 0.925 177.046 176.094 0.045 0.000 1.157 601 V CA 1.234 63.508 62.300 -0.043 0.000 1.157 601 V CB -0.411 31.175 31.823 -0.395 0.000 0.772 601 V HN 0.391 nan 8.190 nan 0.000 0.498 602 T N -2.317 112.302 114.554 0.108 0.000 3.583 602 T HA 0.463 4.814 4.350 0.002 0.000 0.266 602 T C -1.831 172.949 174.700 0.135 0.000 1.296 602 T CA -0.629 61.545 62.100 0.123 0.000 1.668 602 T CB 1.347 70.306 68.868 0.152 0.000 0.832 602 T HN 0.366 nan 8.240 nan 0.000 0.649 603 P HA 0.288 nan 4.420 nan 0.000 0.257 603 P C 1.362 178.740 177.300 0.130 0.000 1.241 603 P CA -0.185 63.008 63.100 0.154 0.000 0.816 603 P CB 0.362 32.181 31.700 0.199 0.000 1.150 604 L N 0.166 121.454 121.223 0.109 0.000 2.095 604 L HA -0.068 4.273 4.340 0.002 0.000 0.204 604 L C 2.628 179.564 176.870 0.109 0.000 1.080 604 L CA 2.161 57.061 54.840 0.101 0.000 0.759 604 L CB -1.649 40.457 42.059 0.078 0.000 0.914 604 L HN 0.054 nan 8.230 nan 0.000 0.439 605 T N -2.111 112.507 114.554 0.107 0.000 2.788 605 T HA -0.112 4.239 4.350 0.002 0.000 0.268 605 T C 1.976 176.764 174.700 0.148 0.000 1.044 605 T CA 0.917 63.088 62.100 0.117 0.000 1.139 605 T CB -0.388 68.545 68.868 0.108 0.000 0.867 605 T HN 0.295 nan 8.240 nan 0.000 0.454 606 A N 1.940 124.840 122.820 0.133 0.000 1.902 606 A HA 0.117 4.438 4.320 0.002 0.000 0.217 606 A C 2.441 180.150 177.584 0.207 0.000 1.181 606 A CA 1.416 53.549 52.037 0.160 0.000 0.623 606 A CB -0.908 18.165 19.000 0.121 0.000 0.818 606 A HN 0.548 nan 8.150 nan 0.000 0.443 607 L N -1.185 120.144 121.223 0.178 0.000 2.093 607 L HA -0.139 4.202 4.340 0.002 0.000 0.208 607 L C 2.560 179.527 176.870 0.163 0.000 1.085 607 L CA 1.627 56.592 54.840 0.207 0.000 0.755 607 L CB -0.404 41.789 42.059 0.223 0.000 0.904 607 L HN 0.301 nan 8.230 nan 0.000 0.435 608 K N 0.668 121.140 120.400 0.120 0.000 2.025 608 K HA -0.209 4.112 4.320 0.002 0.000 0.207 608 K C 2.002 178.616 176.600 0.024 0.000 1.049 608 K CA 1.418 57.745 56.287 0.068 0.000 0.933 608 K CB -0.576 31.966 32.500 0.071 0.000 0.714 608 K HN 0.097 nan 8.250 nan 0.000 0.438 609 F N 0.974 120.886 119.950 -0.063 0.000 2.087 609 F HA -0.285 4.243 4.527 0.002 0.000 0.299 609 F C 1.836 177.511 175.800 -0.209 0.000 1.100 609 F CA 2.082 60.012 58.000 -0.117 0.000 1.226 609 F CB -0.813 38.149 39.000 -0.062 0.000 0.983 609 F HN 0.097 nan 8.300 nan 0.000 0.479 610 A N -0.143 122.496 122.820 -0.301 0.000 1.908 610 A HA -0.291 4.030 4.320 0.002 0.000 0.218 610 A C 2.293 179.350 177.584 -0.879 0.000 1.181 610 A CA 1.958 53.495 52.037 -0.833 0.000 0.627 610 A CB -1.128 17.249 19.000 -1.037 0.000 0.818 610 A HN 0.639 nan 8.150 nan 0.000 0.445 611 E N -0.094 119.925 120.200 -0.302 0.000 2.106 611 E HA -0.141 4.210 4.350 0.002 0.000 0.192 611 E C 1.906 178.370 176.600 -0.226 0.000 0.984 611 E CA 0.931 57.281 56.400 -0.083 0.000 0.806 611 E CB -0.198 29.547 29.700 0.074 0.000 0.750 611 E HN 0.660 nan 8.360 nan 0.000 0.458 612 L N 0.891 121.900 121.223 -0.357 0.000 2.131 612 L HA -0.158 4.183 4.340 0.002 0.000 0.210 612 L C 2.903 179.523 176.870 -0.416 0.000 1.092 612 L CA 1.676 56.272 54.840 -0.407 0.000 0.759 612 L CB -1.055 40.738 42.059 -0.444 0.000 0.903 612 L HN 0.347 nan 8.230 nan 0.000 0.435 613 T N -1.941 112.270 114.554 -0.573 0.000 2.833 613 T HA -0.150 4.201 4.350 0.002 0.000 0.269 613 T C 1.834 176.410 174.700 -0.206 0.000 1.054 613 T CA 0.909 62.743 62.100 -0.444 0.000 1.135 613 T CB -0.409 68.159 68.868 -0.499 0.000 0.869 613 T HN 0.253 nan 8.240 nan 0.000 0.466 614 L N 0.303 121.438 121.223 -0.147 0.000 2.056 614 L HA 0.019 4.360 4.340 0.002 0.000 0.207 614 L C 3.009 179.864 176.870 -0.025 0.000 1.078 614 L CA 1.447 56.272 54.840 -0.026 0.000 0.749 614 L CB -0.438 41.651 42.059 0.050 0.000 0.901 614 L HN 0.238 nan 8.230 nan 0.000 0.433 615 K N 0.241 120.609 120.400 -0.053 0.000 2.148 615 K HA -0.088 4.233 4.320 0.002 0.000 0.204 615 K C 2.081 178.671 176.600 -0.017 0.000 1.050 615 K CA 1.282 57.556 56.287 -0.021 0.000 0.942 615 K CB -0.198 32.286 32.500 -0.026 0.000 0.724 615 K HN 0.267 nan 8.250 nan 0.000 0.446 616 A N 0.518 123.304 122.820 -0.056 0.000 2.119 616 A HA 0.136 4.457 4.320 0.002 0.000 0.216 616 A C 1.472 179.063 177.584 0.011 0.000 1.152 616 A CA 0.970 52.992 52.037 -0.026 0.000 0.708 616 A CB -0.294 18.662 19.000 -0.072 0.000 0.805 616 A HN 0.415 nan 8.150 nan 0.000 0.460 617 G N -0.749 108.053 108.800 0.003 0.000 2.132 617 G HA2 -0.173 3.788 3.960 0.002 0.000 0.228 617 G HA3 -0.173 3.788 3.960 0.002 0.000 0.228 617 G C -0.052 174.875 174.900 0.046 0.000 1.000 617 G CA -0.016 45.103 45.100 0.032 0.000 0.693 617 G HN 0.312 nan 8.290 nan 0.000 0.515 618 I N 1.310 121.879 120.570 -0.002 0.000 2.662 618 I HA 0.161 4.332 4.170 0.002 0.000 0.285 618 I C -1.292 174.800 176.117 -0.041 0.000 1.161 618 I CA -2.324 58.952 61.300 -0.040 0.000 1.415 618 I CB -0.281 37.616 38.000 -0.171 0.000 1.385 618 I HN -0.061 nan 8.210 nan 0.000 0.552 619 P HA 0.000 nan 4.420 nan 0.000 0.266 619 P C -0.469 176.792 177.300 -0.065 0.000 1.193 619 P CA -0.263 62.843 63.100 0.010 0.000 0.770 619 P CB 0.336 32.097 31.700 0.101 0.000 0.836 620 K N 1.587 121.955 120.400 -0.054 0.000 2.448 620 K HA 0.343 4.664 4.320 0.002 0.000 0.278 620 K C 1.015 177.540 176.600 -0.124 0.000 1.009 620 K CA 0.076 56.299 56.287 -0.107 0.000 0.995 620 K CB -0.509 31.928 32.500 -0.105 0.000 0.917 620 K HN 0.697 nan 8.250 nan 0.000 0.481 621 G N 1.338 110.030 108.800 -0.181 0.000 2.241 621 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 621 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 621 G C 0.763 175.577 174.900 -0.143 0.000 0.998 621 G CA 0.115 45.123 45.100 -0.154 0.000 0.621 621 G HN 0.434 nan 8.290 nan 0.000 0.519 622 V N 0.076 119.868 119.914 -0.203 0.000 2.358 622 V HA 0.082 4.203 4.120 0.002 0.000 0.246 622 V C 1.499 177.457 176.094 -0.226 0.000 1.047 622 V CA 1.975 64.069 62.300 -0.344 0.000 1.035 622 V CB 0.013 31.387 31.823 -0.748 0.000 0.658 622 V HN 0.386 nan 8.190 nan 0.000 0.452 623 V N 1.460 121.305 119.914 -0.115 0.000 2.540 623 V HA 0.504 4.625 4.120 0.002 0.000 0.302 623 V C -0.741 175.427 176.094 0.124 0.000 1.035 623 V CA -0.732 61.590 62.300 0.036 0.000 0.873 623 V CB 1.800 33.679 31.823 0.095 0.000 0.992 623 V HN 0.455 nan 8.190 nan 0.000 0.428 624 N N 5.162 123.928 118.700 0.111 0.000 2.310 624 N HA 0.626 5.367 4.740 0.002 0.000 0.292 624 N C -1.458 174.136 175.510 0.140 0.000 1.049 624 N CA -0.436 52.662 53.050 0.080 0.000 0.849 624 N CB 3.017 41.477 38.487 -0.046 0.000 1.532 624 N HN 0.471 nan 8.380 nan 0.000 0.479 625 I N 2.238 122.921 120.570 0.189 0.000 2.466 625 I HA 0.395 4.566 4.170 0.002 0.000 0.289 625 I C -0.663 175.538 176.117 0.140 0.000 1.026 625 I CA -0.617 60.785 61.300 0.169 0.000 1.078 625 I CB 2.119 40.238 38.000 0.198 0.000 1.249 625 I HN 0.270 nan 8.210 nan 0.000 0.429 626 L N 7.483 128.776 121.223 0.117 0.000 2.433 626 L HA 0.389 4.730 4.340 0.002 0.000 0.256 626 L C -2.487 174.459 176.870 0.127 0.000 1.063 626 L CA -1.648 53.257 54.840 0.109 0.000 0.922 626 L CB 1.278 43.382 42.059 0.075 0.000 1.238 626 L HN 0.242 nan 8.230 nan 0.000 0.466 627 P HA 0.323 nan 4.420 nan 0.000 0.266 627 P C 0.313 177.726 177.300 0.188 0.000 1.195 627 P CA 0.244 63.477 63.100 0.220 0.000 0.768 627 P CB 1.135 33.024 31.700 0.315 0.000 0.838 628 G N 0.593 109.441 108.800 0.080 0.000 2.369 628 G HA2 0.317 4.278 3.960 0.002 0.000 0.293 628 G HA3 0.317 4.278 3.960 0.002 0.000 0.293 628 G C -0.999 173.845 174.900 -0.093 0.000 1.301 628 G CA -0.294 44.774 45.100 -0.054 0.000 0.913 628 G HN 0.617 nan 8.290 nan 0.000 0.540 629 S N -0.447 115.195 115.700 -0.097 0.000 2.586 629 S HA 0.589 5.060 4.470 0.002 0.000 0.274 629 S C 1.661 176.254 174.600 -0.013 0.000 1.281 629 S CA 0.746 58.901 58.200 -0.075 0.000 1.035 629 S CB 1.449 64.597 63.200 -0.086 0.000 0.962 629 S HN 2.130 nan 8.310 nan 0.000 0.512 630 G N 1.511 110.316 108.800 0.008 0.000 2.418 630 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 630 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 630 G C 1.573 176.489 174.900 0.027 0.000 1.158 630 G CA 0.889 46.014 45.100 0.041 0.000 0.771 630 G HN 1.082 nan 8.290 nan 0.000 0.545 631 S N -0.261 115.440 115.700 0.000 0.000 2.469 631 S HA 0.088 4.559 4.470 0.002 0.000 0.238 631 S C 2.072 176.677 174.600 0.009 0.000 0.998 631 S CA 1.126 59.321 58.200 -0.009 0.000 0.957 631 S CB -0.035 63.145 63.200 -0.034 0.000 0.764 631 S HN 0.364 nan 8.310 nan 0.000 0.514 632 L N 0.158 121.387 121.223 0.010 0.000 2.488 632 L HA 0.235 4.576 4.340 0.002 0.000 0.186 632 L C 2.234 179.124 176.870 0.033 0.000 1.124 632 L CA 0.485 55.336 54.840 0.018 0.000 0.838 632 L CB -0.130 41.934 42.059 0.008 0.000 1.107 632 L HN 0.176 nan 8.230 nan 0.000 0.494 633 V N 0.289 120.222 119.914 0.033 0.000 2.346 633 V HA -0.077 4.044 4.120 0.002 0.000 0.244 633 V C 2.638 178.766 176.094 0.056 0.000 1.037 633 V CA 1.727 64.054 62.300 0.046 0.000 1.029 633 V CB -1.223 30.627 31.823 0.046 0.000 0.663 633 V HN 0.620 nan 8.190 nan 0.000 0.454 634 G N -0.681 108.155 108.800 0.060 0.000 2.418 634 G HA2 -0.348 3.613 3.960 0.002 0.000 0.217 634 G HA3 -0.348 3.613 3.960 0.002 0.000 0.217 634 G C 1.535 176.475 174.900 0.067 0.000 1.158 634 G CA 1.158 46.303 45.100 0.075 0.000 0.771 634 G HN 0.483 nan 8.290 nan 0.000 0.545 635 Q N 0.310 120.150 119.800 0.066 0.000 2.050 635 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 635 Q C 2.537 178.574 176.000 0.061 0.000 0.980 635 Q CA 1.769 57.616 55.803 0.073 0.000 0.840 635 Q CB -0.295 28.492 28.738 0.083 0.000 0.898 635 Q HN 0.370 nan 8.270 nan 0.000 0.424 636 R N -0.306 120.232 120.500 0.065 0.000 2.115 636 R HA 0.006 4.347 4.340 0.002 0.000 0.230 636 R C 2.044 178.411 176.300 0.112 0.000 1.111 636 R CA 1.237 57.385 56.100 0.081 0.000 0.976 636 R CB -0.611 29.740 30.300 0.085 0.000 0.870 636 R HN 0.430 nan 8.270 nan 0.000 0.445 637 L N 0.180 121.455 121.223 0.086 0.000 2.012 637 L HA -0.193 4.148 4.340 0.002 0.000 0.210 637 L C 2.335 179.250 176.870 0.076 0.000 1.073 637 L CA 1.932 56.817 54.840 0.074 0.000 0.748 637 L CB -0.604 41.488 42.059 0.054 0.000 0.891 637 L HN 0.397 nan 8.230 nan 0.000 0.431 638 S N -1.612 114.119 115.700 0.051 0.000 2.447 638 S HA -0.134 4.337 4.470 0.002 0.000 0.233 638 S C 1.331 175.942 174.600 0.019 0.000 1.006 638 S CA 1.068 59.281 58.200 0.022 0.000 0.957 638 S CB -0.255 62.935 63.200 -0.017 0.000 0.773 638 S HN 0.382 nan 8.310 nan 0.000 0.507 639 D N 0.219 120.640 120.400 0.035 0.000 2.346 639 D HA 0.066 4.707 4.640 0.002 0.000 0.206 639 D C 0.462 176.782 176.300 0.033 0.000 1.001 639 D CA 0.306 54.316 54.000 0.016 0.000 0.871 639 D CB -0.448 40.354 40.800 0.004 0.000 0.943 639 D HN 0.484 nan 8.370 nan 0.000 0.518 640 H N 2.406 121.473 119.070 -0.006 0.000 2.964 640 H HA -0.001 4.556 4.556 0.002 0.000 0.328 640 H C -1.415 173.909 175.328 -0.007 0.000 1.030 640 H CA -0.797 55.249 56.048 -0.003 0.000 1.445 640 H CB 1.674 31.436 29.762 0.001 0.000 1.449 640 H HN -0.066 nan 8.280 nan 0.000 0.581 641 P HA -0.079 nan 4.420 nan 0.000 0.226 641 P C 0.389 177.764 177.300 0.124 0.000 1.153 641 P CA 0.848 63.955 63.100 0.012 0.000 0.777 641 P CB 0.590 32.247 31.700 -0.071 0.000 0.794 642 D N -0.617 119.989 120.400 0.344 0.000 2.360 642 D HA 0.058 4.699 4.640 0.002 0.000 0.210 642 D C 0.534 176.888 176.300 0.090 0.000 1.047 642 D CA 0.212 54.337 54.000 0.209 0.000 0.854 642 D CB 0.564 41.493 40.800 0.214 0.000 0.936 642 D HN 0.050 nan 8.370 nan 0.000 0.514 643 V N 2.017 121.994 119.914 0.105 0.000 2.498 643 V HA 0.149 4.270 4.120 0.002 0.000 0.279 643 V C 1.273 177.376 176.094 0.014 0.000 1.048 643 V CA -0.128 62.180 62.300 0.013 0.000 0.967 643 V CB 1.998 33.828 31.823 0.012 0.000 0.988 643 V HN -0.057 nan 8.190 nan 0.000 0.473 644 R N 2.598 123.086 120.500 -0.020 0.000 2.404 644 R HA 0.336 4.677 4.340 0.002 0.000 0.237 644 R C 0.277 176.566 176.300 -0.019 0.000 0.907 644 R CA -0.019 56.067 56.100 -0.023 0.000 1.063 644 R CB 0.437 30.706 30.300 -0.051 0.000 1.134 644 R HN 0.493 nan 8.270 nan 0.000 0.529 645 K N 1.033 121.430 120.400 -0.006 0.000 2.561 645 K HA 0.282 4.603 4.320 0.002 0.000 0.254 645 K C -1.574 175.044 176.600 0.030 0.000 0.942 645 K CA -0.439 55.846 56.287 -0.003 0.000 0.818 645 K CB 1.812 34.303 32.500 -0.016 0.000 1.306 645 K HN -0.158 nan 8.250 nan 0.000 0.435 646 I N 2.371 122.959 120.570 0.030 0.000 2.404 646 I HA 0.387 4.558 4.170 0.002 0.000 0.293 646 I C 0.608 176.773 176.117 0.081 0.000 0.992 646 I CA -0.539 60.801 61.300 0.068 0.000 1.149 646 I CB 1.464 39.499 38.000 0.058 0.000 1.315 646 I HN 0.698 nan 8.210 nan 0.000 0.446 647 G N 5.903 114.785 108.800 0.136 0.000 2.370 647 G HA2 0.556 4.517 3.960 0.002 0.000 0.317 647 G HA3 0.556 4.517 3.960 0.002 0.000 0.317 647 G C -1.532 173.487 174.900 0.197 0.000 1.162 647 G CA -0.266 44.922 45.100 0.148 0.000 0.922 647 G HN 0.371 nan 8.290 nan 0.000 0.454 648 F N 2.220 122.173 119.950 0.005 0.000 2.547 648 F HA 0.704 5.232 4.527 0.002 0.000 0.316 648 F C -0.347 175.440 175.800 -0.021 0.000 1.121 648 F CA -0.518 57.476 58.000 -0.010 0.000 0.911 648 F CB 2.493 41.475 39.000 -0.029 0.000 1.179 648 F HN 0.383 nan 8.300 nan 0.000 0.443 649 T N 4.368 118.386 114.554 -0.893 0.000 2.861 649 T HA 0.844 5.195 4.350 0.002 0.000 0.287 649 T C -0.196 173.738 174.700 -1.277 0.000 1.003 649 T CA -0.160 61.458 62.100 -0.804 0.000 0.977 649 T CB 1.458 70.138 68.868 -0.314 0.000 0.996 649 T HN 1.133 nan 8.240 nan 0.000 0.448 650 G N 1.703 109.976 108.800 -0.878 0.000 2.455 650 G HA2 0.403 4.364 3.960 0.002 0.000 0.223 650 G HA3 0.403 4.364 3.960 0.002 0.000 0.223 650 G C -0.701 174.108 174.900 -0.151 0.000 1.226 650 G CA -0.195 44.574 45.100 -0.551 0.000 0.948 650 G HN 1.004 nan 8.290 nan 0.000 0.478 651 S N -0.599 115.146 115.700 0.075 0.000 2.632 651 S HA 0.536 5.007 4.470 0.002 0.000 0.271 651 S C 1.335 176.041 174.600 0.175 0.000 1.260 651 S CA 0.902 59.139 58.200 0.061 0.000 1.010 651 S CB 1.456 64.682 63.200 0.043 0.000 0.965 651 S HN 0.868 nan 8.310 nan 0.000 0.534 652 T N 1.729 116.369 114.554 0.143 0.000 2.720 652 T HA -0.110 4.241 4.350 0.002 0.000 0.268 652 T C 1.603 176.359 174.700 0.093 0.000 1.037 652 T CA 1.699 63.890 62.100 0.151 0.000 1.144 652 T CB -0.400 68.602 68.868 0.223 0.000 0.864 652 T HN 0.667 nan 8.240 nan 0.000 0.444 653 E N 0.652 120.903 120.200 0.084 0.000 2.072 653 E HA -0.035 4.316 4.350 0.002 0.000 0.191 653 E C 2.533 179.148 176.600 0.024 0.000 0.985 653 E CA 0.617 57.047 56.400 0.050 0.000 0.801 653 E CB -0.629 29.099 29.700 0.047 0.000 0.750 653 E HN 0.337 nan 8.360 nan 0.000 0.452 654 V N 1.097 121.027 119.914 0.026 0.000 2.358 654 V HA -0.168 3.953 4.120 0.002 0.000 0.246 654 V C 2.418 178.336 176.094 -0.293 0.000 1.047 654 V CA 1.908 64.175 62.300 -0.055 0.000 1.035 654 V CB -1.131 30.727 31.823 0.059 0.000 0.658 654 V HN 0.317 nan 8.190 nan 0.000 0.452 655 G N -0.029 108.604 108.800 -0.278 0.000 2.446 655 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 655 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 655 G C 1.636 176.399 174.900 -0.227 0.000 1.168 655 G CA 1.027 45.884 45.100 -0.405 0.000 0.771 655 G HN 0.475 nan 8.290 nan 0.000 0.551 656 K N -0.518 119.830 120.400 -0.086 0.000 2.044 656 K HA -0.210 4.111 4.320 0.002 0.000 0.210 656 K C 2.258 178.829 176.600 -0.048 0.000 1.049 656 K CA 1.696 57.960 56.287 -0.038 0.000 0.927 656 K CB -0.348 32.157 32.500 0.007 0.000 0.713 656 K HN 0.505 nan 8.250 nan 0.000 0.443 657 H N 0.617 119.610 119.070 -0.129 0.000 2.357 657 H HA 0.021 4.578 4.556 0.002 0.000 0.301 657 H C 1.891 177.131 175.328 -0.147 0.000 1.082 657 H CA 1.443 57.422 56.048 -0.116 0.000 1.342 657 H CB 0.005 29.705 29.762 -0.102 0.000 1.389 657 H HN 0.090 nan 8.280 nan 0.000 0.511 658 I N -0.168 120.280 120.570 -0.203 0.000 2.226 658 I HA -0.303 3.868 4.170 0.002 0.000 0.245 658 I C 2.616 178.617 176.117 -0.194 0.000 1.100 658 I CA 1.601 62.747 61.300 -0.258 0.000 1.374 658 I CB -0.232 37.499 38.000 -0.448 0.000 1.057 658 I HN 0.431 nan 8.210 nan 0.000 0.413 659 M N 0.593 120.099 119.600 -0.156 0.000 2.117 659 M HA -0.251 4.230 4.480 0.002 0.000 0.262 659 M C 2.409 178.660 176.300 -0.083 0.000 1.065 659 M CA 1.763 57.023 55.300 -0.066 0.000 1.114 659 M CB -0.194 32.409 32.600 0.005 0.000 1.361 659 M HN 0.043 nan 8.290 nan 0.000 0.408 660 K N -0.260 120.064 120.400 -0.127 0.000 2.044 660 K HA -0.166 4.155 4.320 0.002 0.000 0.210 660 K C 1.712 178.211 176.600 -0.169 0.000 1.049 660 K CA 2.160 58.360 56.287 -0.145 0.000 0.927 660 K CB -0.175 32.213 32.500 -0.187 0.000 0.713 660 K HN 0.362 nan 8.250 nan 0.000 0.443 661 S N 0.498 116.051 115.700 -0.244 0.000 2.383 661 S HA -0.131 4.340 4.470 0.002 0.000 0.227 661 S C 2.203 176.740 174.600 -0.105 0.000 1.026 661 S CA 1.191 59.273 58.200 -0.197 0.000 0.981 661 S CB -0.382 62.678 63.200 -0.234 0.000 0.818 661 S HN 0.424 nan 8.310 nan 0.000 0.472 662 C N 1.896 121.144 119.300 -0.087 0.000 2.429 662 C HA -0.005 4.456 4.460 0.002 0.000 0.277 662 C C 3.064 178.030 174.990 -0.041 0.000 1.262 662 C CA 0.456 59.446 59.018 -0.046 0.000 1.733 662 C CB -1.571 26.152 27.740 -0.029 0.000 2.010 662 C HN 0.677 nan 8.230 nan 0.000 0.483 663 A N 0.663 123.454 122.820 -0.049 0.000 1.851 663 A HA -0.136 4.185 4.320 0.002 0.000 0.216 663 A C 2.066 179.623 177.584 -0.044 0.000 1.195 663 A CA 1.644 53.655 52.037 -0.043 0.000 0.622 663 A CB -0.720 18.252 19.000 -0.046 0.000 0.831 663 A HN 0.616 nan 8.150 nan 0.000 0.444 664 L N 0.420 121.610 121.223 -0.055 0.000 2.376 664 L HA -0.095 4.246 4.340 0.002 0.000 0.219 664 L C 2.661 179.506 176.870 -0.041 0.000 1.133 664 L CA 0.984 55.794 54.840 -0.049 0.000 0.816 664 L CB -0.489 41.535 42.059 -0.059 0.000 0.933 664 L HN 0.617 nan 8.230 nan 0.000 0.449 665 S N 1.123 116.799 115.700 -0.040 0.000 2.291 665 S HA -0.026 4.445 4.470 0.002 0.000 0.185 665 S C 1.127 175.713 174.600 -0.024 0.000 0.996 665 S CA 0.643 58.824 58.200 -0.031 0.000 0.997 665 S CB -0.334 62.851 63.200 -0.024 0.000 0.899 665 S HN 0.501 nan 8.310 nan 0.000 0.493 666 N N 0.904 119.593 118.700 -0.018 0.000 2.451 666 N HA 0.135 4.876 4.740 0.002 0.000 0.271 666 N C 0.211 175.712 175.510 -0.015 0.000 1.410 666 N CA 0.165 53.207 53.050 -0.013 0.000 0.884 666 N CB -0.204 38.281 38.487 -0.004 0.000 1.332 666 N HN 0.940 nan 8.380 nan 0.000 0.498 667 V N -1.480 118.422 119.914 -0.020 0.000 5.359 667 V HA -0.365 3.756 4.120 0.002 0.000 0.278 667 V C 0.275 176.357 176.094 -0.020 0.000 0.622 667 V CA 1.113 63.400 62.300 -0.023 0.000 0.649 667 V CB -2.756 29.051 31.823 -0.027 0.000 0.408 667 V HN 0.659 nan 8.190 nan 0.000 0.918 668 K N -0.077 120.314 120.400 -0.014 0.000 2.414 668 K HA 0.392 4.713 4.320 0.002 0.000 0.272 668 K C 0.261 176.853 176.600 -0.014 0.000 0.993 668 K CA -0.479 55.801 56.287 -0.012 0.000 0.964 668 K CB 0.624 33.123 32.500 -0.002 0.000 0.925 668 K HN 0.592 nan 8.250 nan 0.000 0.487 669 K N 0.930 121.317 120.400 -0.021 0.000 2.414 669 K HA 0.153 4.474 4.320 0.002 0.000 0.272 669 K C -0.518 176.081 176.600 -0.002 0.000 0.993 669 K CA -0.328 55.944 56.287 -0.026 0.000 0.964 669 K CB 1.086 33.553 32.500 -0.055 0.000 0.925 669 K HN 0.399 nan 8.250 nan 0.000 0.487 670 V N 1.380 121.320 119.914 0.044 0.000 2.971 670 V HA 0.487 4.608 4.120 0.002 0.000 0.309 670 V C -1.439 174.770 176.094 0.193 0.000 1.130 670 V CA -0.396 61.960 62.300 0.093 0.000 0.964 670 V CB 2.294 34.178 31.823 0.103 0.000 1.029 670 V HN 0.970 nan 8.190 nan 0.000 0.427 671 S N 6.276 122.036 115.700 0.100 0.000 2.570 671 S HA 0.887 5.358 4.470 0.002 0.000 0.286 671 S C -1.297 173.281 174.600 -0.037 0.000 1.099 671 S CA -0.824 57.420 58.200 0.074 0.000 0.913 671 S CB 1.877 65.086 63.200 0.016 0.000 1.085 671 S HN 0.753 nan 8.310 nan 0.000 0.480 672 L N 1.589 122.667 121.223 -0.241 0.000 2.476 672 L HA 0.563 4.904 4.340 0.002 0.000 0.269 672 L C -0.655 176.101 176.870 -0.189 0.000 0.965 672 L CA -0.360 54.370 54.840 -0.184 0.000 0.845 672 L CB 2.000 43.790 42.059 -0.449 0.000 1.259 672 L HN 0.761 nan 8.230 nan 0.000 0.403 673 E N 4.672 124.815 120.200 -0.094 0.000 2.114 673 E HA 0.356 4.707 4.350 0.002 0.000 0.266 673 E C -0.648 175.898 176.600 -0.090 0.000 0.896 673 E CA -0.389 55.936 56.400 -0.125 0.000 0.750 673 E CB 1.530 31.169 29.700 -0.103 0.000 1.121 673 E HN 0.654 nan 8.360 nan 0.000 0.413 674 L N 3.782 124.973 121.223 -0.052 0.000 3.066 674 L HA 0.349 4.690 4.340 0.002 0.000 0.265 674 L C 0.972 177.810 176.870 -0.053 0.000 1.232 674 L CA -0.064 54.778 54.840 0.003 0.000 1.031 674 L CB 0.119 42.229 42.059 0.085 0.000 1.379 674 L HN 0.778 nan 8.230 nan 0.000 0.563 675 G N 0.316 109.061 108.800 -0.091 0.000 2.752 675 G HA2 0.059 4.020 3.960 0.002 0.000 0.234 675 G HA3 0.059 4.020 3.960 0.002 0.000 0.234 675 G C -0.086 174.609 174.900 -0.342 0.000 1.367 675 G CA -0.372 44.628 45.100 -0.167 0.000 0.879 675 G HN 0.641 nan 8.290 nan 0.000 0.563 676 G N -1.787 106.672 108.800 -0.569 0.000 2.490 676 G HA2 0.717 4.678 3.960 0.002 0.000 0.308 676 G HA3 0.717 4.678 3.960 0.002 0.000 0.308 676 G C -1.244 173.286 174.900 -0.616 0.000 1.286 676 G CA 0.487 45.147 45.100 -0.734 0.000 0.825 676 G HN 1.360 nan 8.290 nan 0.000 0.479 677 K N 0.672 120.962 120.400 -0.183 0.000 2.950 677 K HA 0.545 4.866 4.320 0.002 0.000 0.199 677 K C -0.673 175.992 176.600 0.108 0.000 1.144 677 K CA -0.283 56.015 56.287 0.018 0.000 0.983 677 K CB 0.579 33.194 32.500 0.192 0.000 1.187 677 K HN 0.430 nan 8.250 nan 0.000 0.595 678 S N 4.536 120.294 115.700 0.096 0.000 2.489 678 S HA 0.422 4.893 4.470 0.002 0.000 0.277 678 S C -2.427 172.265 174.600 0.154 0.000 1.230 678 S CA -1.044 57.243 58.200 0.146 0.000 1.053 678 S CB 0.803 64.127 63.200 0.208 0.000 0.955 678 S HN 0.431 nan 8.310 nan 0.000 0.488 679 P HA 0.413 nan 4.420 nan 0.000 0.286 679 P C -1.150 176.245 177.300 0.157 0.000 1.261 679 P CA -0.778 62.450 63.100 0.213 0.000 0.821 679 P CB 0.865 32.706 31.700 0.237 0.000 1.013 680 L N 3.935 125.221 121.223 0.106 0.000 2.372 680 L HA 0.509 4.850 4.340 0.002 0.000 0.274 680 L C -1.060 175.768 176.870 -0.070 0.000 0.988 680 L CA -0.652 54.158 54.840 -0.050 0.000 0.833 680 L CB 0.864 42.779 42.059 -0.241 0.000 1.236 680 L HN 0.217 nan 8.230 nan 0.000 0.410 681 I N 6.314 126.793 120.570 -0.151 0.000 2.336 681 I HA 0.429 4.600 4.170 0.002 0.000 0.292 681 I C -0.493 175.458 176.117 -0.276 0.000 0.991 681 I CA -0.318 60.845 61.300 -0.227 0.000 1.227 681 I CB 1.365 39.123 38.000 -0.404 0.000 1.366 681 I HN 0.485 nan 8.210 nan 0.000 0.466 682 I N 6.423 126.870 120.570 -0.204 0.000 2.411 682 I HA 0.348 4.519 4.170 0.002 0.000 0.284 682 I C -0.612 175.486 176.117 -0.032 0.000 1.012 682 I CA -0.391 60.853 61.300 -0.093 0.000 1.119 682 I CB 0.950 38.829 38.000 -0.202 0.000 1.261 682 I HN 0.330 nan 8.210 nan 0.000 0.448 683 F N 3.147 123.245 119.950 0.247 0.000 2.370 683 F HA 0.393 4.921 4.527 0.002 0.000 0.324 683 F C 1.541 177.417 175.800 0.126 0.000 1.116 683 F CA -0.178 57.966 58.000 0.239 0.000 1.123 683 F CB 1.375 40.516 39.000 0.235 0.000 1.238 683 F HN 0.519 nan 8.300 nan 0.000 0.536 684 A N 0.656 123.634 122.820 0.263 0.000 2.070 684 A HA -0.167 4.154 4.320 0.002 0.000 0.220 684 A C 1.406 179.087 177.584 0.162 0.000 1.159 684 A CA 1.656 53.784 52.037 0.151 0.000 0.656 684 A CB -0.952 18.103 19.000 0.093 0.000 0.800 684 A HN 0.760 nan 8.150 nan 0.000 0.453 685 D N -0.463 120.057 120.400 0.200 0.000 2.336 685 D HA 0.080 4.721 4.640 0.002 0.000 0.228 685 D C 0.800 177.193 176.300 0.156 0.000 1.120 685 D CA 0.181 54.268 54.000 0.145 0.000 0.839 685 D CB -1.680 39.180 40.800 0.100 0.000 0.932 685 D HN 0.521 nan 8.370 nan 0.000 0.509 686 C N -0.890 118.530 119.300 0.200 0.000 2.480 686 C HA 0.473 4.934 4.460 0.002 0.000 0.344 686 C C 0.622 175.688 174.990 0.127 0.000 1.380 686 C CA -1.151 57.980 59.018 0.189 0.000 2.386 686 C CB 0.830 28.731 27.740 0.269 0.000 2.210 686 C HN 0.238 nan 8.230 nan 0.000 0.640 687 D N 0.696 121.150 120.400 0.090 0.000 2.352 687 D HA 0.133 4.774 4.640 0.002 0.000 0.245 687 D C 0.674 177.022 176.300 0.080 0.000 1.224 687 D CA -0.228 53.808 54.000 0.060 0.000 0.879 687 D CB 0.696 41.507 40.800 0.019 0.000 1.057 687 D HN 0.632 nan 8.370 nan 0.000 0.491 688 L N 5.587 126.872 121.223 0.102 0.000 2.017 688 L HA -0.130 4.211 4.340 0.002 0.000 0.208 688 L C 1.641 178.587 176.870 0.127 0.000 1.073 688 L CA 1.579 56.508 54.840 0.149 0.000 0.745 688 L CB -0.590 41.553 42.059 0.141 0.000 0.894 688 L HN 0.381 nan 8.230 nan 0.000 0.432 689 N N 0.017 118.757 118.700 0.068 0.000 2.120 689 N HA -0.216 4.525 4.740 0.002 0.000 0.188 689 N C 1.833 177.358 175.510 0.025 0.000 1.024 689 N CA 1.343 54.416 53.050 0.037 0.000 0.852 689 N CB -0.365 38.134 38.487 0.020 0.000 1.003 689 N HN 0.434 nan 8.380 nan 0.000 0.424 690 K N 1.448 121.850 120.400 0.003 0.000 2.057 690 K HA -0.036 4.285 4.320 0.002 0.000 0.207 690 K C 1.767 178.317 176.600 -0.084 0.000 1.049 690 K CA 1.342 57.597 56.287 -0.053 0.000 0.931 690 K CB -0.153 32.294 32.500 -0.089 0.000 0.714 690 K HN 0.051 nan 8.250 nan 0.000 0.440 691 A N 1.145 123.963 122.820 -0.002 0.000 1.933 691 A HA -0.073 4.248 4.320 0.002 0.000 0.218 691 A C 2.356 180.195 177.584 0.425 0.000 1.175 691 A CA 1.533 53.671 52.037 0.168 0.000 0.628 691 A CB -0.509 18.734 19.000 0.406 0.000 0.814 691 A HN 0.172 nan 8.150 nan 0.000 0.444 692 V N -0.075 120.002 119.914 0.272 0.000 2.270 692 V HA -0.251 3.870 4.120 0.002 0.000 0.245 692 V C 2.763 178.903 176.094 0.077 0.000 1.043 692 V CA 2.000 64.345 62.300 0.075 0.000 1.014 692 V CB -0.760 31.002 31.823 -0.102 0.000 0.645 692 V HN 0.531 nan 8.190 nan 0.000 0.447 693 Q N -0.862 118.970 119.800 0.054 0.000 2.045 693 Q HA -0.200 4.141 4.340 0.002 0.000 0.206 693 Q C 2.220 178.267 176.000 0.077 0.000 0.991 693 Q CA 1.619 57.453 55.803 0.052 0.000 0.851 693 Q CB -0.495 28.256 28.738 0.021 0.000 0.911 693 Q HN 0.439 nan 8.270 nan 0.000 0.418 694 M N -0.619 119.015 119.600 0.056 0.000 2.200 694 M HA 0.004 4.485 4.480 0.002 0.000 0.265 694 M C 2.172 178.630 176.300 0.264 0.000 1.066 694 M CA 1.293 56.649 55.300 0.095 0.000 1.127 694 M CB -1.518 31.011 32.600 -0.119 0.000 1.379 694 M HN 0.269 nan 8.290 nan 0.000 0.420 695 G N -0.105 108.936 108.800 0.402 0.000 2.440 695 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 695 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 695 G C 1.657 176.596 174.900 0.065 0.000 1.154 695 G CA 0.704 46.012 45.100 0.348 0.000 0.767 695 G HN 0.374 nan 8.290 nan 0.000 0.552 696 M N 0.564 120.206 119.600 0.069 0.000 2.132 696 M HA -0.028 4.453 4.480 0.002 0.000 0.263 696 M C 2.874 179.172 176.300 -0.003 0.000 1.065 696 M CA 1.365 56.657 55.300 -0.012 0.000 1.122 696 M CB -0.246 32.488 32.600 0.223 0.000 1.365 696 M HN 0.348 nan 8.290 nan 0.000 0.411 697 S N 0.591 116.348 115.700 0.095 0.000 2.365 697 S HA -0.187 4.284 4.470 0.002 0.000 0.225 697 S C 2.016 176.632 174.600 0.026 0.000 1.039 697 S CA 2.155 60.434 58.200 0.131 0.000 1.033 697 S CB -0.422 62.846 63.200 0.113 0.000 0.887 697 S HN 0.625 nan 8.310 nan 0.000 0.447 698 S N 0.163 115.782 115.700 -0.135 0.000 2.420 698 S HA -0.072 4.399 4.470 0.002 0.000 0.237 698 S C 1.671 176.069 174.600 -0.337 0.000 1.023 698 S CA 1.511 59.439 58.200 -0.454 0.000 0.991 698 S CB -0.604 61.990 63.200 -1.009 0.000 0.792 698 S HN 0.421 nan 8.310 nan 0.000 0.488 699 V N -0.612 119.098 119.914 -0.340 0.000 2.690 699 V HA 0.262 4.383 4.120 0.002 0.000 0.240 699 V C 1.782 177.764 176.094 -0.187 0.000 1.078 699 V CA 0.730 62.797 62.300 -0.388 0.000 1.102 699 V CB -0.686 30.696 31.823 -0.735 0.000 0.800 699 V HN 0.448 nan 8.190 nan 0.000 0.479 700 F N -0.521 119.489 119.950 0.100 0.000 2.743 700 F HA 0.308 4.836 4.527 0.002 0.000 0.297 700 F C 0.924 176.830 175.800 0.176 0.000 1.131 700 F CA -1.309 56.767 58.000 0.126 0.000 1.426 700 F CB -0.696 38.356 39.000 0.087 0.000 1.116 700 F HN 0.057 nan 8.300 nan 0.000 0.583 701 F N 2.211 122.270 119.950 0.182 0.000 2.607 701 F HA 0.061 4.589 4.527 0.002 0.000 0.374 701 F C 1.241 177.109 175.800 0.113 0.000 1.104 701 F CA -0.275 57.812 58.000 0.145 0.000 1.296 701 F CB 0.072 39.135 39.000 0.105 0.000 1.085 701 F HN 0.143 nan 8.300 nan 0.000 0.584 702 N N 4.230 122.603 118.700 -0.544 0.000 2.714 702 N HA -0.309 4.432 4.740 0.002 0.000 0.252 702 N C 0.176 175.597 175.510 -0.148 0.000 1.014 702 N CA 1.255 54.087 53.050 -0.363 0.000 0.735 702 N CB -0.560 37.706 38.487 -0.369 0.000 0.924 702 N HN 0.751 nan 8.380 nan 0.000 0.540 703 K N -2.320 118.069 120.400 -0.018 0.000 3.012 703 K HA -0.258 4.062 4.320 0.002 0.000 0.259 703 K C 0.950 177.619 176.600 0.115 0.000 0.989 703 K CA 1.834 58.181 56.287 0.101 0.000 0.728 703 K CB -2.379 30.052 32.500 -0.115 0.000 1.260 703 K HN 1.399 nan 8.250 nan 0.000 0.480 704 G N -0.298 108.557 108.800 0.092 0.000 2.184 704 G HA2 -0.352 3.609 3.960 0.002 0.000 0.264 704 G HA3 -0.352 3.609 3.960 0.002 0.000 0.264 704 G C -0.060 174.673 174.900 -0.277 0.000 0.975 704 G CA 0.690 45.794 45.100 0.007 0.000 0.642 704 G HN 0.620 nan 8.290 nan 0.000 0.536 705 E N 0.898 120.864 120.200 -0.389 0.000 1.979 705 E HA 0.312 4.663 4.350 0.002 0.000 0.285 705 E C 0.048 176.078 176.600 -0.949 0.000 1.188 705 E CA -0.192 55.666 56.400 -0.905 0.000 1.214 705 E CB 0.000 29.453 29.700 -0.411 0.000 1.210 705 E HN 0.459 nan 8.360 nan 0.000 0.477 706 N N 1.798 119.959 118.700 -0.898 0.000 2.572 706 N HA 0.041 4.782 4.740 0.002 0.000 0.287 706 N C 0.565 176.071 175.510 -0.006 0.000 1.136 706 N CA -0.559 52.379 53.050 -0.188 0.000 0.900 706 N CB 0.796 39.339 38.487 0.094 0.000 1.484 706 N HN 0.275 nan 8.380 nan 0.000 0.526 707 C N 2.435 121.873 119.300 0.231 0.000 2.396 707 C HA -0.129 4.332 4.460 0.002 0.000 0.277 707 C C 2.157 177.322 174.990 0.291 0.000 1.231 707 C CA 0.323 59.559 59.018 0.365 0.000 1.775 707 C CB -1.650 26.301 27.740 0.352 0.000 2.036 707 C HN 0.822 nan 8.230 nan 0.000 0.484 708 I N -0.117 120.612 120.570 0.265 0.000 3.875 708 I HA 0.443 4.614 4.170 0.002 0.000 0.329 708 I C 1.149 177.493 176.117 0.377 0.000 1.295 708 I CA -0.268 61.220 61.300 0.314 0.000 1.129 708 I CB -0.612 37.580 38.000 0.320 0.000 1.008 708 I HN 0.103 nan 8.210 nan 0.000 0.413 709 A N 2.149 125.116 122.820 0.245 0.000 2.587 709 A HA 0.402 4.723 4.320 0.002 0.000 0.233 709 A C 0.889 178.525 177.584 0.087 0.000 1.049 709 A CA 0.467 52.587 52.037 0.138 0.000 0.754 709 A CB -0.093 18.927 19.000 0.033 0.000 0.977 709 A HN 0.669 nan 8.150 nan 0.000 0.509 710 A N 2.550 125.274 122.820 -0.159 0.000 2.476 710 A HA 0.461 4.782 4.320 0.002 0.000 0.275 710 A C 1.390 178.921 177.584 -0.089 0.000 1.133 710 A CA 0.231 52.167 52.037 -0.168 0.000 0.797 710 A CB -0.419 18.302 19.000 -0.465 0.000 1.081 710 A HN 1.631 nan 8.150 nan 0.000 0.510 711 G N 2.413 111.209 108.800 -0.006 0.000 2.712 711 G HA2 0.196 4.157 3.960 0.002 0.000 0.212 711 G HA3 0.196 4.157 3.960 0.002 0.000 0.212 711 G C 0.707 175.599 174.900 -0.013 0.000 1.142 711 G CA -0.024 45.078 45.100 0.003 0.000 0.789 711 G HN 0.709 nan 8.290 nan 0.000 0.535 712 R N -0.966 119.509 120.500 -0.042 0.000 2.626 712 R HA 0.513 4.854 4.340 0.002 0.000 0.274 712 R C -2.022 174.171 176.300 -0.178 0.000 1.031 712 R CA -0.826 55.182 56.100 -0.154 0.000 0.898 712 R CB 1.893 32.049 30.300 -0.240 0.000 1.222 712 R HN -0.029 nan 8.270 nan 0.000 0.455 713 L N 2.917 123.984 121.223 -0.260 0.000 2.333 713 L HA 0.506 4.847 4.340 0.002 0.000 0.280 713 L C -1.046 175.641 176.870 -0.305 0.000 1.004 713 L CA -0.169 54.548 54.840 -0.205 0.000 0.820 713 L CB 1.090 43.053 42.059 -0.159 0.000 1.247 713 L HN 0.451 nan 8.230 nan 0.000 0.416 714 F N 3.092 122.997 119.950 -0.075 0.000 2.411 714 F HA 0.640 5.168 4.527 0.002 0.000 0.352 714 F C 0.057 175.927 175.800 0.115 0.000 1.123 714 F CA -0.841 57.190 58.000 0.051 0.000 1.044 714 F CB 1.528 40.508 39.000 -0.035 0.000 1.135 714 F HN 0.026 nan 8.300 nan 0.000 0.461 715 V N 2.458 122.521 119.914 0.249 0.000 2.540 715 V HA 0.280 4.401 4.120 0.002 0.000 0.302 715 V C -0.096 175.798 176.094 -0.334 0.000 1.035 715 V CA -1.242 61.032 62.300 -0.044 0.000 0.873 715 V CB 1.721 33.425 31.823 -0.198 0.000 0.992 715 V HN 0.689 nan 8.190 nan 0.000 0.428 716 E N 2.533 122.309 120.200 -0.707 0.000 2.413 716 E HA 0.021 4.372 4.350 0.002 0.000 0.263 716 E C 0.925 177.250 176.600 -0.457 0.000 1.015 716 E CA -0.130 55.585 56.400 -1.142 0.000 0.916 716 E CB 0.676 29.964 29.700 -0.686 0.000 0.947 716 E HN 0.687 nan 8.360 nan 0.000 0.440 717 E N 1.823 121.783 120.200 -0.399 0.000 2.065 717 E HA -0.245 4.106 4.350 0.002 0.000 0.201 717 E C 1.800 178.365 176.600 -0.058 0.000 1.016 717 E CA 1.984 58.285 56.400 -0.166 0.000 0.818 717 E CB -0.258 29.367 29.700 -0.125 0.000 0.749 717 E HN 0.613 nan 8.360 nan 0.000 0.453 718 S N -0.038 115.626 115.700 -0.059 0.000 2.507 718 S HA -0.104 4.367 4.470 0.002 0.000 0.235 718 S C 1.947 176.568 174.600 0.034 0.000 0.988 718 S CA 1.088 59.287 58.200 -0.001 0.000 0.944 718 S CB -0.587 62.615 63.200 0.003 0.000 0.762 718 S HN 0.440 nan 8.310 nan 0.000 0.526 719 I N -2.975 117.618 120.570 0.038 0.000 4.154 719 I HA 0.343 4.514 4.170 0.002 0.000 0.334 719 I C 2.076 178.273 176.117 0.132 0.000 1.371 719 I CA -0.355 60.995 61.300 0.083 0.000 1.110 719 I CB -0.470 37.580 38.000 0.084 0.000 1.085 719 I HN 0.127 nan 8.210 nan 0.000 0.398 720 H N 3.044 122.125 119.070 0.019 0.000 2.319 720 H HA -0.153 4.404 4.556 0.002 0.000 0.299 720 H C 1.379 176.789 175.328 0.136 0.000 1.092 720 H CA 2.505 58.586 56.048 0.056 0.000 1.302 720 H CB 0.114 29.874 29.762 -0.004 0.000 1.373 720 H HN 0.356 nan 8.280 nan 0.000 0.497 721 N N 0.857 119.696 118.700 0.231 0.000 2.106 721 N HA -0.149 4.592 4.740 0.002 0.000 0.188 721 N C 2.187 177.739 175.510 0.070 0.000 1.029 721 N CA 1.016 54.157 53.050 0.153 0.000 0.848 721 N CB -0.637 37.942 38.487 0.153 0.000 1.007 721 N HN 0.540 nan 8.380 nan 0.000 0.423 722 Q N -0.447 119.403 119.800 0.084 0.000 2.135 722 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 722 Q C 1.903 177.941 176.000 0.063 0.000 0.981 722 Q CA 1.121 56.962 55.803 0.064 0.000 0.856 722 Q CB -0.167 28.616 28.738 0.075 0.000 0.902 722 Q HN 0.364 nan 8.270 nan 0.000 0.425 723 F N -0.139 119.786 119.950 -0.041 0.000 2.102 723 F HA -0.224 4.304 4.527 0.002 0.000 0.298 723 F C 1.879 177.631 175.800 -0.080 0.000 1.105 723 F CA 1.395 59.364 58.000 -0.051 0.000 1.239 723 F CB -0.218 38.745 39.000 -0.063 0.000 0.991 723 F HN -0.110 nan 8.300 nan 0.000 0.474 724 V N 0.640 120.512 119.914 -0.070 0.000 2.343 724 V HA -0.335 3.786 4.120 0.002 0.000 0.247 724 V C 2.261 178.268 176.094 -0.145 0.000 1.051 724 V CA 2.328 64.542 62.300 -0.143 0.000 1.036 724 V CB -0.933 30.820 31.823 -0.117 0.000 0.654 724 V HN 0.423 nan 8.190 nan 0.000 0.451 725 Q N -0.115 119.630 119.800 -0.091 0.000 2.050 725 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 725 Q C 2.335 178.272 176.000 -0.105 0.000 0.980 725 Q CA 1.591 57.350 55.803 -0.072 0.000 0.840 725 Q CB -0.271 28.446 28.738 -0.034 0.000 0.898 725 Q HN 0.592 nan 8.270 nan 0.000 0.424 726 K N 0.121 120.439 120.400 -0.138 0.000 2.097 726 K HA -0.121 4.200 4.320 0.002 0.000 0.206 726 K C 2.095 178.576 176.600 -0.199 0.000 1.049 726 K CA 1.230 57.426 56.287 -0.151 0.000 0.933 726 K CB -0.091 32.322 32.500 -0.145 0.000 0.717 726 K HN 0.013 nan 8.250 nan 0.000 0.442 727 V N 0.881 120.604 119.914 -0.319 0.000 2.295 727 V HA -0.228 3.893 4.120 0.002 0.000 0.246 727 V C 2.229 178.250 176.094 -0.121 0.000 1.049 727 V CA 1.494 63.636 62.300 -0.262 0.000 1.024 727 V CB -0.278 31.322 31.823 -0.371 0.000 0.648 727 V HN 0.089 nan 8.190 nan 0.000 0.447 728 V N -0.124 119.722 119.914 -0.114 0.000 2.287 728 V HA -0.310 3.811 4.120 0.002 0.000 0.248 728 V C 2.403 178.447 176.094 -0.083 0.000 1.053 728 V CA 2.236 64.486 62.300 -0.085 0.000 1.027 728 V CB -0.733 31.047 31.823 -0.073 0.000 0.646 728 V HN 0.617 nan 8.190 nan 0.000 0.447 729 E N -0.354 119.798 120.200 -0.079 0.000 2.097 729 E HA -0.240 4.111 4.350 0.002 0.000 0.196 729 E C 2.295 178.856 176.600 -0.066 0.000 1.000 729 E CA 1.441 57.801 56.400 -0.067 0.000 0.804 729 E CB -0.107 29.558 29.700 -0.059 0.000 0.740 729 E HN 0.569 nan 8.360 nan 0.000 0.454 730 E N 0.119 120.278 120.200 -0.068 0.000 2.158 730 E HA -0.070 4.281 4.350 0.002 0.000 0.191 730 E C 2.281 178.839 176.600 -0.071 0.000 0.982 730 E CA 0.372 56.740 56.400 -0.053 0.000 0.823 730 E CB -0.053 29.626 29.700 -0.035 0.000 0.766 730 E HN 0.120 nan 8.360 nan 0.000 0.468 731 V N 1.755 121.613 119.914 -0.095 0.000 2.407 731 V HA -0.239 3.882 4.120 0.002 0.000 0.248 731 V C 2.070 178.063 176.094 -0.167 0.000 1.055 731 V CA 1.758 63.953 62.300 -0.174 0.000 1.049 731 V CB -0.436 31.273 31.823 -0.191 0.000 0.662 731 V HN 0.257 nan 8.190 nan 0.000 0.455 732 E N -0.106 120.021 120.200 -0.121 0.000 2.204 732 E HA -0.228 4.123 4.350 0.002 0.000 0.195 732 E C 2.075 178.621 176.600 -0.091 0.000 0.990 732 E CA 1.027 57.364 56.400 -0.105 0.000 0.821 732 E CB -0.109 29.541 29.700 -0.083 0.000 0.750 732 E HN 0.602 nan 8.360 nan 0.000 0.477 733 K N -0.016 120.336 120.400 -0.079 0.000 2.418 733 K HA 0.084 4.404 4.320 0.002 0.000 0.195 733 K C 0.487 177.051 176.600 -0.060 0.000 1.035 733 K CA 0.126 56.378 56.287 -0.059 0.000 1.003 733 K CB 0.140 32.614 32.500 -0.042 0.000 0.793 733 K HN 0.102 nan 8.250 nan 0.000 0.494 734 M N 1.952 121.499 119.600 -0.089 0.000 2.238 734 M HA 0.024 4.505 4.480 0.002 0.000 0.350 734 M C 0.044 176.309 176.300 -0.059 0.000 1.321 734 M CA -0.052 55.199 55.300 -0.082 0.000 1.097 734 M CB 0.480 32.983 32.600 -0.163 0.000 1.713 734 M HN -0.278 nan 8.290 nan 0.000 0.455 735 K N 4.963 125.354 120.400 -0.016 0.000 2.262 735 K HA 0.467 4.788 4.320 0.002 0.000 0.282 735 K C -1.275 175.347 176.600 0.036 0.000 1.066 735 K CA 0.019 56.302 56.287 -0.007 0.000 0.901 735 K CB 0.224 32.722 32.500 -0.003 0.000 1.089 735 K HN 0.574 nan 8.250 nan 0.000 0.476 736 I N 3.621 124.205 120.570 0.023 0.000 2.396 736 I HA 0.629 4.800 4.170 0.002 0.000 0.292 736 I C 0.764 176.870 176.117 -0.018 0.000 0.999 736 I CA -0.082 61.271 61.300 0.088 0.000 1.310 736 I CB 1.645 39.702 38.000 0.094 0.000 1.404 736 I HN 0.825 nan 8.210 nan 0.000 0.496 737 G N 4.416 113.246 108.800 0.050 0.000 2.321 737 G HA2 0.016 3.977 3.960 0.002 0.000 0.296 737 G HA3 0.016 3.977 3.960 0.002 0.000 0.296 737 G C -1.533 173.472 174.900 0.175 0.000 1.287 737 G CA -0.816 44.266 45.100 -0.031 0.000 0.846 737 G HN 0.496 nan 8.290 nan 0.000 0.508 738 N N 1.527 120.281 118.700 0.090 0.000 2.411 738 N HA 0.132 4.873 4.740 0.002 0.000 0.261 738 N C -0.789 174.778 175.510 0.096 0.000 1.248 738 N CA -1.059 52.068 53.050 0.128 0.000 0.885 738 N CB 1.692 40.203 38.487 0.041 0.000 1.062 738 N HN 0.139 nan 8.380 nan 0.000 0.471 739 P HA -0.129 nan 4.420 nan 0.000 0.220 739 P C 1.333 178.670 177.300 0.062 0.000 1.148 739 P CA 1.080 64.209 63.100 0.049 0.000 0.803 739 P CB 0.329 32.031 31.700 0.004 0.000 0.782 740 L N -0.998 120.242 121.223 0.029 0.000 2.478 740 L HA 0.031 4.372 4.340 0.002 0.000 0.223 740 L C 1.316 178.166 176.870 -0.034 0.000 1.140 740 L CA 0.566 55.390 54.840 -0.026 0.000 0.842 740 L CB -0.586 41.423 42.059 -0.083 0.000 0.953 740 L HN -0.070 nan 8.230 nan 0.000 0.452 741 E N 0.636 120.837 120.200 0.001 0.000 2.289 741 E HA 0.072 4.423 4.350 0.002 0.000 0.278 741 E C 0.661 177.278 176.600 0.027 0.000 1.032 741 E CA -0.262 56.138 56.400 -0.001 0.000 0.854 741 E CB 1.134 30.833 29.700 -0.003 0.000 1.046 741 E HN 0.042 nan 8.360 nan 0.000 0.409 742 R N 1.873 122.388 120.500 0.025 0.000 2.189 742 R HA -0.116 4.225 4.340 0.002 0.000 0.223 742 R C 0.983 177.310 176.300 0.045 0.000 1.092 742 R CA 0.915 57.047 56.100 0.053 0.000 0.989 742 R CB -0.219 30.110 30.300 0.047 0.000 0.876 742 R HN 0.530 nan 8.270 nan 0.000 0.457 743 D N -1.085 119.331 120.400 0.027 0.000 2.349 743 D HA -0.028 4.613 4.640 0.002 0.000 0.215 743 D C -0.061 176.255 176.300 0.027 0.000 1.016 743 D CA 0.021 54.034 54.000 0.022 0.000 0.870 743 D CB -0.375 40.430 40.800 0.008 0.000 0.917 743 D HN -0.229 nan 8.370 nan 0.000 0.524 744 T N 0.910 115.485 114.554 0.035 0.000 2.867 744 T HA 0.069 4.420 4.350 0.002 0.000 0.297 744 T C 0.751 175.484 174.700 0.055 0.000 0.989 744 T CA 0.107 62.235 62.100 0.047 0.000 1.159 744 T CB 0.659 69.563 68.868 0.059 0.000 0.928 744 T HN 0.164 nan 8.240 nan 0.000 0.538 745 N N 0.965 119.705 118.700 0.067 0.000 2.432 745 N HA 0.035 4.776 4.740 0.002 0.000 0.174 745 N C 0.137 175.721 175.510 0.125 0.000 1.037 745 N CA 0.147 53.244 53.050 0.079 0.000 0.892 745 N CB 0.341 38.866 38.487 0.062 0.000 1.049 745 N HN 0.622 nan 8.380 nan 0.000 0.442 746 H N -0.077 119.008 119.070 0.026 0.000 3.013 746 H HA 0.495 5.052 4.556 0.002 0.000 0.326 746 H C -0.199 175.199 175.328 0.117 0.000 0.973 746 H CA -0.714 55.358 56.048 0.040 0.000 1.369 746 H CB 0.628 30.396 29.762 0.010 0.000 1.598 746 H HN 0.087 nan 8.280 nan 0.000 0.518 747 G N 3.863 112.517 108.800 -0.243 0.000 2.543 747 G HA2 0.377 4.338 3.960 0.002 0.000 0.290 747 G HA3 0.377 4.338 3.960 0.002 0.000 0.290 747 G C -2.492 172.124 174.900 -0.473 0.000 1.310 747 G CA -1.695 43.297 45.100 -0.179 0.000 1.025 747 G HN 0.535 nan 8.290 nan 0.000 0.502 748 P HA 0.158 nan 4.420 nan 0.000 0.276 748 P C -0.596 176.435 177.300 -0.448 0.000 1.244 748 P CA -0.395 62.041 63.100 -1.107 0.000 0.801 748 P CB 0.941 31.820 31.700 -1.368 0.000 1.006 749 Q N 1.200 120.849 119.800 -0.251 0.000 2.535 749 Q HA 0.029 4.370 4.340 0.002 0.000 0.228 749 Q C 1.334 177.293 176.000 -0.069 0.000 1.062 749 Q CA -0.012 55.745 55.803 -0.077 0.000 0.967 749 Q CB -0.003 28.723 28.738 -0.020 0.000 1.273 749 Q HN 0.533 nan 8.270 nan 0.000 0.554 750 N N 0.501 119.166 118.700 -0.059 0.000 2.188 750 N HA -0.121 4.620 4.740 0.002 0.000 0.184 750 N C -0.033 175.466 175.510 -0.020 0.000 1.018 750 N CA 1.042 54.066 53.050 -0.044 0.000 0.858 750 N CB 0.435 38.885 38.487 -0.062 0.000 0.989 750 N HN 0.692 nan 8.380 nan 0.000 0.426 751 H N -2.720 116.167 119.070 -0.305 0.000 2.967 751 H HA 0.154 4.711 4.556 0.002 0.000 0.318 751 H C 0.283 175.236 175.328 -0.626 0.000 1.375 751 H CA -0.561 55.238 56.048 -0.415 0.000 1.132 751 H CB 0.911 30.414 29.762 -0.432 0.000 1.848 751 H HN -0.102 nan 8.280 nan 0.000 0.524 752 E N 0.881 120.517 120.200 -0.940 0.000 2.047 752 E HA -0.053 4.298 4.350 0.002 0.000 0.191 752 E C 2.046 178.342 176.600 -0.506 0.000 0.987 752 E CA 1.446 57.202 56.400 -1.073 0.000 0.799 752 E CB -0.168 28.912 29.700 -1.032 0.000 0.752 752 E HN 0.613 nan 8.360 nan 0.000 0.449 753 A N 0.374 123.002 122.820 -0.321 0.000 1.948 753 A HA -0.264 4.057 4.320 0.002 0.000 0.220 753 A C 1.999 179.436 177.584 -0.244 0.000 1.177 753 A CA 2.084 54.011 52.037 -0.183 0.000 0.636 753 A CB -0.926 18.060 19.000 -0.024 0.000 0.815 753 A HN 0.495 nan 8.150 nan 0.000 0.449 754 H N -0.692 117.980 119.070 -0.663 0.000 2.363 754 H HA -0.017 4.540 4.556 0.002 0.000 0.301 754 H C 1.766 176.880 175.328 -0.356 0.000 1.074 754 H CA 1.524 57.237 56.048 -0.558 0.000 1.354 754 H CB -0.370 28.842 29.762 -0.916 0.000 1.397 754 H HN 0.306 nan 8.280 nan 0.000 0.516 755 L N 0.559 121.510 121.223 -0.454 0.000 2.043 755 L HA -0.194 4.147 4.340 0.002 0.000 0.212 755 L C 2.158 178.891 176.870 -0.229 0.000 1.075 755 L CA 1.714 56.364 54.840 -0.317 0.000 0.752 755 L CB -0.396 41.603 42.059 -0.100 0.000 0.891 755 L HN 0.168 nan 8.230 nan 0.000 0.432 756 R N -0.008 120.387 120.500 -0.175 0.000 2.081 756 R HA -0.148 4.193 4.340 0.002 0.000 0.235 756 R C 2.286 178.541 176.300 -0.074 0.000 1.131 756 R CA 1.267 57.320 56.100 -0.079 0.000 0.960 756 R CB -0.897 29.368 30.300 -0.059 0.000 0.856 756 R HN 0.436 nan 8.270 nan 0.000 0.436 757 K N 1.607 121.938 120.400 -0.114 0.000 2.074 757 K HA -0.128 4.193 4.320 0.002 0.000 0.209 757 K C 2.136 178.687 176.600 -0.081 0.000 1.048 757 K CA 1.346 57.602 56.287 -0.053 0.000 0.926 757 K CB -0.269 32.225 32.500 -0.010 0.000 0.713 757 K HN 0.180 nan 8.250 nan 0.000 0.444 758 L N 0.646 121.673 121.223 -0.327 0.000 2.056 758 L HA -0.164 4.177 4.340 0.002 0.000 0.207 758 L C 2.599 179.357 176.870 -0.186 0.000 1.078 758 L CA 0.772 55.323 54.840 -0.482 0.000 0.749 758 L CB -0.456 40.908 42.059 -1.159 0.000 0.901 758 L HN -0.066 nan 8.230 nan 0.000 0.433 759 V N 0.048 119.950 119.914 -0.020 0.000 2.287 759 V HA -0.297 3.824 4.120 0.002 0.000 0.248 759 V C 2.379 178.590 176.094 0.196 0.000 1.053 759 V CA 1.956 64.405 62.300 0.248 0.000 1.027 759 V CB -0.545 31.405 31.823 0.212 0.000 0.646 759 V HN 0.469 nan 8.190 nan 0.000 0.447 760 E N -1.093 119.181 120.200 0.123 0.000 2.110 760 E HA -0.262 4.089 4.350 0.002 0.000 0.193 760 E C 2.096 178.781 176.600 0.142 0.000 0.988 760 E CA 1.651 58.114 56.400 0.105 0.000 0.804 760 E CB -0.291 29.448 29.700 0.065 0.000 0.745 760 E HN 0.739 nan 8.360 nan 0.000 0.458 761 Y N 0.751 121.096 120.300 0.075 0.000 2.128 761 Y HA -0.329 4.222 4.550 0.002 0.000 0.284 761 Y C 2.294 178.304 175.900 0.183 0.000 1.154 761 Y CA 1.609 59.795 58.100 0.143 0.000 1.149 761 Y CB -0.244 38.294 38.460 0.129 0.000 0.976 761 Y HN 0.075 nan 8.280 nan 0.000 0.505 762 C N 0.066 119.641 119.300 0.457 0.000 2.446 762 C HA -0.124 4.337 4.460 0.002 0.000 0.279 762 C C 2.553 177.763 174.990 0.366 0.000 1.366 762 C CA 0.803 60.150 59.018 0.547 0.000 1.763 762 C CB -1.059 27.060 27.740 0.632 0.000 1.929 762 C HN 0.616 nan 8.230 nan 0.000 0.509 763 Q N 0.556 120.487 119.800 0.218 0.000 2.050 763 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 763 Q C 2.431 178.463 176.000 0.053 0.000 0.980 763 Q CA 1.499 57.377 55.803 0.126 0.000 0.840 763 Q CB -0.257 28.530 28.738 0.082 0.000 0.898 763 Q HN 0.624 nan 8.270 nan 0.000 0.424 764 R N 0.177 120.660 120.500 -0.029 0.000 2.091 764 R HA -0.144 4.197 4.340 0.002 0.000 0.238 764 R C 2.248 178.460 176.300 -0.146 0.000 1.136 764 R CA 1.600 57.613 56.100 -0.146 0.000 0.959 764 R CB -0.553 29.548 30.300 -0.333 0.000 0.856 764 R HN 0.332 nan 8.270 nan 0.000 0.437 765 G N -0.233 108.455 108.800 -0.186 0.000 2.440 765 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 765 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 765 G C 1.381 176.214 174.900 -0.112 0.000 1.154 765 G CA 0.979 45.856 45.100 -0.371 0.000 0.767 765 G HN 0.241 nan 8.290 nan 0.000 0.552 766 V N 0.840 120.847 119.914 0.154 0.000 2.307 766 V HA -0.156 3.965 4.120 0.002 0.000 0.245 766 V C 2.662 178.804 176.094 0.079 0.000 1.045 766 V CA 2.274 64.692 62.300 0.197 0.000 1.024 766 V CB -0.447 31.502 31.823 0.210 0.000 0.651 766 V HN 0.451 nan 8.190 nan 0.000 0.449 767 K N 0.832 121.255 120.400 0.037 0.000 2.020 767 K HA -0.269 4.052 4.320 0.002 0.000 0.212 767 K C 2.110 178.713 176.600 0.004 0.000 1.050 767 K CA 2.229 58.522 56.287 0.010 0.000 0.929 767 K CB -0.270 32.219 32.500 -0.019 0.000 0.714 767 K HN 0.753 nan 8.250 nan 0.000 0.443 768 E N -0.984 119.203 120.200 -0.021 0.000 2.516 768 E HA -0.041 4.310 4.350 0.002 0.000 0.199 768 E C 0.818 177.427 176.600 0.015 0.000 1.069 768 E CA 0.810 57.207 56.400 -0.006 0.000 0.876 768 E CB 0.183 29.866 29.700 -0.028 0.000 0.843 768 E HN 0.560 nan 8.360 nan 0.000 0.530 769 G N 0.513 109.325 108.800 0.019 0.000 2.184 769 G HA2 -0.207 3.754 3.960 0.002 0.000 0.206 769 G HA3 -0.207 3.754 3.960 0.002 0.000 0.206 769 G C 0.331 175.262 174.900 0.051 0.000 0.995 769 G CA -0.152 44.975 45.100 0.045 0.000 0.651 769 G HN 0.641 nan 8.290 nan 0.000 0.511 770 A N 0.310 123.146 122.820 0.026 0.000 2.386 770 A HA 0.651 4.972 4.320 0.002 0.000 0.248 770 A C 0.764 178.497 177.584 0.248 0.000 1.082 770 A CA 1.057 53.146 52.037 0.086 0.000 0.789 770 A CB 0.301 19.263 19.000 -0.063 0.000 1.025 770 A HN 0.773 nan 8.150 nan 0.000 0.490 771 T N 2.591 117.300 114.554 0.258 0.000 2.737 771 T HA 0.324 4.675 4.350 0.002 0.000 0.296 771 T C -0.046 174.802 174.700 0.247 0.000 0.922 771 T CA 0.059 62.290 62.100 0.219 0.000 1.079 771 T CB -0.000 68.956 68.868 0.147 0.000 0.892 771 T HN 0.476 nan 8.240 nan 0.000 0.514 772 L N 6.037 127.328 121.223 0.112 0.000 2.315 772 L HA 0.258 4.599 4.340 0.002 0.000 0.283 772 L C 0.891 177.686 176.870 -0.126 0.000 1.089 772 L CA 0.383 55.099 54.840 -0.208 0.000 0.833 772 L CB 0.527 42.439 42.059 -0.245 0.000 1.170 772 L HN 0.503 nan 8.230 nan 0.000 0.442 773 V N 3.704 123.532 119.914 -0.143 0.000 2.825 773 V HA 0.069 4.189 4.120 0.002 0.000 0.246 773 V C 0.547 176.580 176.094 -0.101 0.000 1.068 773 V CA 0.924 63.180 62.300 -0.073 0.000 1.088 773 V CB 0.022 31.829 31.823 -0.027 0.000 0.733 773 V HN 0.975 nan 8.190 nan 0.000 0.468 774 C N -2.716 116.494 119.300 -0.151 0.000 3.307 774 C HA 0.810 5.271 4.460 0.002 0.000 0.333 774 C C 0.538 175.410 174.990 -0.197 0.000 1.291 774 C CA -0.509 58.419 59.018 -0.151 0.000 1.273 774 C CB 0.980 28.646 27.740 -0.124 0.000 1.580 774 C HN 1.223 nan 8.230 nan 0.000 0.481 775 G N 0.703 109.382 108.800 -0.201 0.000 2.562 775 G HA2 0.393 4.354 3.960 0.002 0.000 0.250 775 G HA3 0.393 4.354 3.960 0.002 0.000 0.250 775 G C 1.133 175.878 174.900 -0.259 0.000 1.269 775 G CA 1.928 46.875 45.100 -0.255 0.000 0.919 775 G HN 3.281 nan 8.290 nan 0.000 0.574 776 G N -1.518 107.097 108.800 -0.307 0.000 2.195 776 G HA2 -0.063 3.898 3.960 0.002 0.000 0.224 776 G HA3 -0.063 3.898 3.960 0.002 0.000 0.224 776 G C 0.207 175.017 174.900 -0.150 0.000 0.990 776 G CA 1.176 46.219 45.100 -0.095 0.000 0.639 776 G HN 2.344 nan 8.290 nan 0.000 0.514 777 N N 0.210 118.605 118.700 -0.508 0.000 2.328 777 N HA 0.462 5.203 4.740 0.002 0.000 0.299 777 N C -0.239 174.986 175.510 -0.474 0.000 1.179 777 N CA -0.667 52.202 53.050 -0.303 0.000 0.793 777 N CB 1.366 39.757 38.487 -0.160 0.000 1.366 777 N HN 0.362 nan 8.380 nan 0.000 0.493 778 Q N 0.848 120.636 119.800 -0.020 0.000 2.286 778 Q HA 0.070 4.411 4.340 0.002 0.000 0.290 778 Q C -0.550 175.448 176.000 -0.004 0.000 1.049 778 Q CA -0.290 55.571 55.803 0.097 0.000 0.923 778 Q CB 0.557 29.410 28.738 0.191 0.000 1.183 778 Q HN 0.439 nan 8.270 nan 0.000 0.383 779 V N 7.101 127.033 119.914 0.030 0.000 2.585 779 V HA 0.099 4.220 4.120 0.002 0.000 0.296 779 V C -1.979 174.108 176.094 -0.010 0.000 1.035 779 V CA -1.200 61.091 62.300 -0.014 0.000 1.084 779 V CB 0.641 32.468 31.823 0.006 0.000 0.953 779 V HN 0.849 nan 8.190 nan 0.000 0.483 780 P HA 0.306 nan 4.420 nan 0.000 0.263 780 P C -0.449 176.802 177.300 -0.081 0.000 1.601 780 P CA -0.007 63.066 63.100 -0.046 0.000 1.161 780 P CB -0.051 31.619 31.700 -0.050 0.000 1.730 781 R N 1.927 122.381 120.500 -0.076 0.000 2.774 781 R HA 0.612 4.953 4.340 0.002 0.000 0.279 781 R C -3.203 173.053 176.300 -0.073 0.000 1.022 781 R CA -1.878 54.147 56.100 -0.126 0.000 0.855 781 R CB -0.715 29.421 30.300 -0.275 0.000 1.279 781 R HN -0.096 nan 8.270 nan 0.000 0.485 782 P HA 0.316 nan 4.420 nan 0.000 0.271 782 P C 0.255 177.549 177.300 -0.010 0.000 1.233 782 P CA 1.270 64.333 63.100 -0.062 0.000 0.789 782 P CB 0.449 32.107 31.700 -0.070 0.000 0.951 783 G N 0.160 108.816 108.800 -0.239 0.000 2.584 783 G HA2 -0.179 3.782 3.960 0.002 0.000 0.229 783 G HA3 -0.179 3.782 3.960 0.002 0.000 0.229 783 G C -0.785 173.759 174.900 -0.593 0.000 1.320 783 G CA -0.529 44.211 45.100 -0.601 0.000 0.891 783 G HN 0.347 nan 8.290 nan 0.000 0.573 784 F N 0.588 120.544 119.950 0.010 0.000 2.627 784 F HA 0.580 5.108 4.527 0.002 0.000 0.329 784 F C 0.240 175.980 175.800 -0.100 0.000 1.378 784 F CA -1.030 56.950 58.000 -0.033 0.000 1.134 784 F CB 0.079 39.019 39.000 -0.099 0.000 1.229 784 F HN 0.297 nan 8.300 nan 0.000 0.537 785 F N 0.777 120.808 119.950 0.135 0.000 2.385 785 F HA 0.484 5.012 4.527 0.002 0.000 0.336 785 F C -0.193 175.746 175.800 0.231 0.000 1.100 785 F CA -0.846 57.233 58.000 0.131 0.000 1.116 785 F CB 1.101 40.133 39.000 0.053 0.000 1.166 785 F HN 0.044 nan 8.300 nan 0.000 0.511 786 F N 2.115 122.231 119.950 0.276 0.000 2.540 786 F HA 0.394 4.921 4.527 0.002 0.000 0.317 786 F C -0.403 175.530 175.800 0.222 0.000 1.104 786 F CA -1.002 57.118 58.000 0.199 0.000 0.913 786 F CB 1.456 40.530 39.000 0.123 0.000 1.170 786 F HN 0.358 nan 8.300 nan 0.000 0.450 787 Q N 6.616 126.116 119.800 -0.500 0.000 2.313 787 Q HA 0.338 4.679 4.340 0.002 0.000 0.266 787 Q C -2.505 173.289 176.000 -0.343 0.000 0.989 787 Q CA -1.837 53.736 55.803 -0.384 0.000 0.890 787 Q CB 1.001 29.481 28.738 -0.430 0.000 1.200 787 Q HN 0.234 nan 8.270 nan 0.000 0.396 788 P HA 0.008 nan 4.420 nan 0.000 0.263 788 P C -1.184 175.990 177.300 -0.209 0.000 1.195 788 P CA 0.326 63.163 63.100 -0.440 0.000 0.762 788 P CB 0.748 31.855 31.700 -0.989 0.000 0.799 789 T N 2.587 117.201 114.554 0.099 0.000 2.863 789 T HA 0.493 4.844 4.350 0.002 0.000 0.285 789 T C -0.524 174.280 174.700 0.173 0.000 1.009 789 T CA -0.464 61.685 62.100 0.081 0.000 0.989 789 T CB 1.159 70.135 68.868 0.180 0.000 1.004 789 T HN -0.043 nan 8.240 nan 0.000 0.455 790 V N 3.488 123.405 119.914 0.005 0.000 2.443 790 V HA 0.508 4.628 4.120 0.002 0.000 0.293 790 V C -1.133 174.912 176.094 -0.081 0.000 1.021 790 V CA -0.853 61.478 62.300 0.052 0.000 0.848 790 V CB 0.981 32.838 31.823 0.057 0.000 0.998 790 V HN 0.783 nan 8.190 nan 0.000 0.424 791 F N 3.096 123.114 119.950 0.114 0.000 2.421 791 F HA 0.702 5.230 4.527 0.002 0.000 0.337 791 F C 0.946 176.798 175.800 0.087 0.000 1.105 791 F CA -0.222 57.835 58.000 0.094 0.000 1.049 791 F CB 2.206 41.263 39.000 0.095 0.000 1.139 791 F HN 0.610 nan 8.300 nan 0.000 0.479 792 T N -2.138 112.594 114.554 0.297 0.000 2.841 792 T HA 0.340 4.691 4.350 0.002 0.000 0.276 792 T C -0.403 174.413 174.700 0.192 0.000 1.003 792 T CA -0.822 61.426 62.100 0.248 0.000 0.995 792 T CB 1.239 70.270 68.868 0.273 0.000 1.260 792 T HN 0.572 nan 8.240 nan 0.000 0.581 793 D N -0.413 120.070 120.400 0.138 0.000 2.751 793 D HA -0.120 4.521 4.640 0.002 0.000 0.233 793 D C -0.307 176.010 176.300 0.029 0.000 1.149 793 D CA 0.351 54.389 54.000 0.062 0.000 0.682 793 D CB -1.653 39.188 40.800 0.068 0.000 1.068 793 D HN 0.461 nan 8.370 nan 0.000 0.429 794 V N 0.724 120.642 119.914 0.007 0.000 2.530 794 V HA 0.119 4.240 4.120 0.002 0.000 0.282 794 V C 0.881 176.918 176.094 -0.095 0.000 1.048 794 V CA 0.072 62.330 62.300 -0.071 0.000 0.997 794 V CB 1.827 33.594 31.823 -0.094 0.000 0.987 794 V HN -0.004 nan 8.190 nan 0.000 0.477 795 E N 2.605 122.704 120.200 -0.168 0.000 2.221 795 E HA 0.305 4.656 4.350 0.002 0.000 0.268 795 E C 0.054 176.518 176.600 -0.227 0.000 0.933 795 E CA -0.698 55.601 56.400 -0.168 0.000 0.809 795 E CB 1.625 31.208 29.700 -0.195 0.000 1.190 795 E HN 0.573 nan 8.360 nan 0.000 0.406 796 D N 0.322 120.687 120.400 -0.059 0.000 2.218 796 D HA -0.164 4.477 4.640 0.002 0.000 0.204 796 D C 1.580 177.871 176.300 -0.016 0.000 0.976 796 D CA 1.405 55.409 54.000 0.006 0.000 0.853 796 D CB -0.237 40.624 40.800 0.101 0.000 0.939 796 D HN 0.586 nan 8.370 nan 0.000 0.481 797 H N -1.050 118.038 119.070 0.029 0.000 2.524 797 H HA 0.148 4.705 4.556 0.002 0.000 0.282 797 H C 0.890 176.231 175.328 0.022 0.000 1.016 797 H CA -0.026 56.037 56.048 0.025 0.000 1.270 797 H CB -0.386 29.389 29.762 0.022 0.000 1.394 797 H HN 0.012 nan 8.280 nan 0.000 0.568 798 M N 0.640 120.019 119.600 -0.368 0.000 2.248 798 M HA -0.033 4.448 4.480 0.002 0.000 0.337 798 M C 0.944 177.208 176.300 -0.060 0.000 1.121 798 M CA -0.048 55.131 55.300 -0.201 0.000 1.155 798 M CB 0.448 32.878 32.600 -0.284 0.000 1.514 798 M HN 0.296 nan 8.290 nan 0.000 0.452 799 Y N 3.231 123.446 120.300 -0.142 0.000 2.224 799 Y HA -0.207 4.344 4.550 0.002 0.000 0.289 799 Y C 1.758 177.555 175.900 -0.172 0.000 1.146 799 Y CA 2.181 60.203 58.100 -0.129 0.000 1.182 799 Y CB -0.112 38.255 38.460 -0.155 0.000 0.983 799 Y HN 0.704 nan 8.280 nan 0.000 0.524 800 I N -1.591 118.857 120.570 -0.203 0.000 3.111 800 I HA 0.120 4.291 4.170 0.002 0.000 0.272 800 I C 2.031 178.074 176.117 -0.123 0.000 1.268 800 I CA 1.191 62.322 61.300 -0.282 0.000 1.467 800 I CB -0.554 37.199 38.000 -0.411 0.000 1.087 800 I HN 0.164 nan 8.210 nan 0.000 0.467 801 A N 1.469 124.209 122.820 -0.134 0.000 2.123 801 A HA 0.063 4.384 4.320 0.002 0.000 0.214 801 A C 2.207 179.773 177.584 -0.030 0.000 1.152 801 A CA 0.829 52.816 52.037 -0.083 0.000 0.728 801 A CB -0.182 18.761 19.000 -0.096 0.000 0.814 801 A HN 0.506 nan 8.150 nan 0.000 0.464 802 K N -1.060 119.296 120.400 -0.073 0.000 2.387 802 K HA 0.184 4.505 4.320 0.002 0.000 0.197 802 K C 0.348 176.945 176.600 -0.004 0.000 1.127 802 K CA -0.009 56.263 56.287 -0.025 0.000 0.950 802 K CB 0.541 33.012 32.500 -0.049 0.000 1.017 802 K HN 0.217 nan 8.250 nan 0.000 0.519 803 E N 2.135 122.234 120.200 -0.168 0.000 2.204 803 E HA 0.073 4.424 4.350 0.002 0.000 0.276 803 E C -1.194 175.455 176.600 0.082 0.000 0.974 803 E CA -0.174 56.159 56.400 -0.112 0.000 0.815 803 E CB 1.658 31.028 29.700 -0.550 0.000 1.119 803 E HN 0.091 nan 8.360 nan 0.000 0.393 804 E N 1.603 121.830 120.200 0.045 0.000 2.290 804 E HA 0.023 4.374 4.350 0.002 0.000 0.277 804 E C 0.781 177.356 176.600 -0.041 0.000 1.035 804 E CA 0.029 56.418 56.400 -0.019 0.000 0.873 804 E CB 0.711 30.322 29.700 -0.148 0.000 1.029 804 E HN 0.520 nan 8.360 nan 0.000 0.419 805 S N 4.679 120.257 115.700 -0.203 0.000 2.377 805 S HA -0.117 4.354 4.470 0.002 0.000 0.223 805 S C 0.887 175.481 174.600 -0.010 0.000 1.030 805 S CA 0.311 58.186 58.200 -0.541 0.000 0.970 805 S CB -0.261 62.413 63.200 -0.878 0.000 0.830 805 S HN 0.794 nan 8.310 nan 0.000 0.473 806 F N 1.532 121.423 119.950 -0.099 0.000 3.074 806 F HA -0.016 4.512 4.527 0.002 0.000 0.289 806 F C 0.459 176.355 175.800 0.160 0.000 0.863 806 F CA 0.528 58.547 58.000 0.032 0.000 1.121 806 F CB -1.174 37.859 39.000 0.055 0.000 1.169 806 F HN 0.620 nan 8.300 nan 0.000 0.570 807 G N -0.629 108.202 108.800 0.052 0.000 2.727 807 G HA2 0.654 4.615 3.960 0.002 0.000 0.289 807 G HA3 0.654 4.615 3.960 0.002 0.000 0.289 807 G C -3.048 171.910 174.900 0.096 0.000 1.418 807 G CA -0.812 44.303 45.100 0.026 0.000 0.818 807 G HN -0.156 nan 8.290 nan 0.000 0.486 808 P HA 0.307 nan 4.420 nan 0.000 0.220 808 P C -0.659 176.947 177.300 0.511 0.000 1.806 808 P CA 0.075 63.455 63.100 0.466 0.000 0.976 808 P CB -0.482 31.534 31.700 0.527 0.000 1.952 809 I N 1.360 122.115 120.570 0.307 0.000 2.448 809 I HA 0.357 4.528 4.170 0.002 0.000 0.281 809 I C 0.391 176.625 176.117 0.196 0.000 1.027 809 I CA -0.843 60.653 61.300 0.325 0.000 1.111 809 I CB 1.989 40.193 38.000 0.340 0.000 1.236 809 I HN -0.012 nan 8.210 nan 0.000 0.452 810 M N 7.555 127.259 119.600 0.173 0.000 2.156 810 M HA 0.449 4.930 4.480 0.002 0.000 0.345 810 M C -1.073 175.332 176.300 0.175 0.000 1.398 810 M CA 0.010 55.344 55.300 0.058 0.000 1.148 810 M CB 0.337 32.936 32.600 -0.001 0.000 1.663 810 M HN 0.500 nan 8.290 nan 0.000 0.464 811 I N 7.444 128.082 120.570 0.114 0.000 2.388 811 I HA 0.332 4.503 4.170 0.002 0.000 0.281 811 I C -0.718 175.396 176.117 -0.004 0.000 1.046 811 I CA -0.297 61.074 61.300 0.119 0.000 1.187 811 I CB 0.606 38.655 38.000 0.082 0.000 1.351 811 I HN 0.630 nan 8.210 nan 0.000 0.472 812 I N 4.843 125.444 120.570 0.051 0.000 2.336 812 I HA 0.384 4.555 4.170 0.002 0.000 0.292 812 I C 0.009 176.127 176.117 0.001 0.000 0.991 812 I CA -0.126 61.183 61.300 0.015 0.000 1.227 812 I CB 1.577 39.655 38.000 0.130 0.000 1.366 812 I HN 0.448 nan 8.210 nan 0.000 0.466 813 S N 5.647 121.271 115.700 -0.126 0.000 2.536 813 S HA 0.615 5.086 4.470 0.002 0.000 0.298 813 S C -0.354 174.292 174.600 0.078 0.000 1.083 813 S CA -0.961 57.193 58.200 -0.076 0.000 0.995 813 S CB 1.879 64.938 63.200 -0.235 0.000 1.058 813 S HN 0.500 nan 8.310 nan 0.000 0.488 814 R N 0.890 121.431 120.500 0.068 0.000 2.549 814 R HA 0.714 5.055 4.340 0.002 0.000 0.267 814 R C -0.802 175.641 176.300 0.238 0.000 1.045 814 R CA -0.615 55.520 56.100 0.058 0.000 1.115 814 R CB 0.494 30.691 30.300 -0.173 0.000 1.121 814 R HN 0.659 nan 8.270 nan 0.000 0.543 815 F N -1.688 118.297 119.950 0.059 0.000 2.599 815 F HA 0.751 5.279 4.527 0.002 0.000 0.311 815 F C -0.693 175.131 175.800 0.040 0.000 1.076 815 F CA -1.693 56.341 58.000 0.058 0.000 0.937 815 F CB 1.083 40.116 39.000 0.054 0.000 1.282 815 F HN 0.605 nan 8.300 nan 0.000 0.460 816 A N 1.540 124.455 122.820 0.159 0.000 2.445 816 A HA 0.247 4.568 4.320 0.002 0.000 0.242 816 A C -0.195 177.421 177.584 0.054 0.000 1.075 816 A CA -0.436 51.637 52.037 0.060 0.000 0.777 816 A CB -0.175 18.884 19.000 0.097 0.000 1.013 816 A HN 0.765 nan 8.150 nan 0.000 0.493 817 D N 0.984 121.381 120.400 -0.004 0.000 2.531 817 D HA 0.300 4.940 4.640 0.002 0.000 0.239 817 D C 1.316 177.689 176.300 0.121 0.000 1.144 817 D CA 2.098 56.119 54.000 0.035 0.000 0.869 817 D CB 0.516 41.328 40.800 0.019 0.000 1.160 817 D HN 1.134 nan 8.370 nan 0.000 0.484 818 G N 2.965 111.884 108.800 0.198 0.000 2.159 818 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 818 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 818 G C 0.452 175.486 174.900 0.224 0.000 0.977 818 G CA -0.116 45.096 45.100 0.186 0.000 0.652 818 G HN 0.526 nan 8.290 nan 0.000 0.531 819 D N 0.724 121.326 120.400 0.336 0.000 3.060 819 D HA 0.456 5.097 4.640 0.002 0.000 0.245 819 D C 2.074 178.499 176.300 0.208 0.000 1.274 819 D CA 0.198 54.356 54.000 0.264 0.000 0.864 819 D CB 0.216 41.184 40.800 0.280 0.000 1.073 819 D HN 0.180 nan 8.370 nan 0.000 0.473 820 V N 0.389 120.432 119.914 0.215 0.000 2.231 820 V HA -0.272 3.849 4.120 0.002 0.000 0.248 820 V C 1.896 178.055 176.094 0.108 0.000 1.054 820 V CA 1.660 64.080 62.300 0.200 0.000 1.015 820 V CB -0.217 31.711 31.823 0.175 0.000 0.638 820 V HN 0.316 nan 8.190 nan 0.000 0.444 821 D N 0.060 120.526 120.400 0.111 0.000 2.178 821 D HA -0.082 4.559 4.640 0.002 0.000 0.202 821 D C 2.211 178.512 176.300 0.001 0.000 0.974 821 D CA 1.551 55.601 54.000 0.084 0.000 0.841 821 D CB -0.248 40.611 40.800 0.098 0.000 0.953 821 D HN 0.462 nan 8.370 nan 0.000 0.478 822 A N 0.778 123.599 122.820 0.001 0.000 1.877 822 A HA -0.136 4.185 4.320 0.002 0.000 0.216 822 A C 2.436 179.949 177.584 -0.119 0.000 1.186 822 A CA 1.317 53.341 52.037 -0.022 0.000 0.620 822 A CB -0.899 18.120 19.000 0.032 0.000 0.822 822 A HN 0.181 nan 8.150 nan 0.000 0.443 823 V N -0.022 119.752 119.914 -0.232 0.000 2.358 823 V HA -0.200 3.921 4.120 0.002 0.000 0.246 823 V C 2.432 178.192 176.094 -0.558 0.000 1.047 823 V CA 2.056 64.034 62.300 -0.537 0.000 1.035 823 V CB -0.460 30.722 31.823 -1.069 0.000 0.658 823 V HN 0.578 nan 8.190 nan 0.000 0.452 824 L N -0.215 120.804 121.223 -0.340 0.000 2.042 824 L HA -0.190 4.151 4.340 0.002 0.000 0.210 824 L C 2.773 179.518 176.870 -0.209 0.000 1.076 824 L CA 2.062 56.749 54.840 -0.254 0.000 0.749 824 L CB -0.693 41.285 42.059 -0.134 0.000 0.893 824 L HN 0.391 nan 8.230 nan 0.000 0.432 825 S N -0.408 115.200 115.700 -0.154 0.000 2.356 825 S HA -0.182 4.289 4.470 0.002 0.000 0.223 825 S C 2.105 176.642 174.600 -0.105 0.000 1.032 825 S CA 1.321 59.463 58.200 -0.097 0.000 1.005 825 S CB -0.062 63.105 63.200 -0.056 0.000 0.867 825 S HN 0.337 nan 8.310 nan 0.000 0.449 826 R N 0.632 121.035 120.500 -0.162 0.000 2.075 826 R HA 0.039 4.380 4.340 0.002 0.000 0.232 826 R C 2.591 178.813 176.300 -0.131 0.000 1.126 826 R CA 1.250 57.286 56.100 -0.108 0.000 0.963 826 R CB -0.503 29.739 30.300 -0.096 0.000 0.858 826 R HN 0.444 nan 8.270 nan 0.000 0.435 827 A N 1.525 124.103 122.820 -0.404 0.000 1.930 827 A HA -0.124 4.197 4.320 0.002 0.000 0.217 827 A C 1.590 179.140 177.584 -0.055 0.000 1.175 827 A CA 1.312 53.185 52.037 -0.274 0.000 0.627 827 A CB -0.264 18.472 19.000 -0.440 0.000 0.815 827 A HN 0.228 nan 8.150 nan 0.000 0.443 828 N N 0.174 118.831 118.700 -0.073 0.000 2.461 828 N HA 0.107 4.848 4.740 0.002 0.000 0.188 828 N C 0.641 176.156 175.510 0.009 0.000 1.134 828 N CA 0.805 53.844 53.050 -0.018 0.000 0.878 828 N CB -0.113 38.353 38.487 -0.035 0.000 0.972 828 N HN 0.390 nan 8.380 nan 0.000 0.456 829 A N 0.777 123.606 122.820 0.015 0.000 3.077 829 A HA 0.267 4.588 4.320 0.002 0.000 0.255 829 A C 0.442 178.050 177.584 0.040 0.000 1.728 829 A CA 0.004 52.056 52.037 0.025 0.000 1.383 829 A CB -0.411 18.607 19.000 0.031 0.000 1.097 829 A HN 0.042 nan 8.150 nan 0.000 0.634 830 T N -1.522 113.053 114.554 0.034 0.000 2.894 830 T HA 0.343 4.694 4.350 0.002 0.000 0.309 830 T C 0.089 174.763 174.700 -0.042 0.000 1.208 830 T CA -0.391 61.725 62.100 0.026 0.000 1.016 830 T CB 1.316 70.268 68.868 0.140 0.000 1.192 830 T HN 0.206 nan 8.240 nan 0.000 0.491 831 E N 1.596 121.675 120.200 -0.201 0.000 2.489 831 E HA 0.177 4.528 4.350 0.002 0.000 0.193 831 E C -0.152 176.288 176.600 -0.267 0.000 1.057 831 E CA 0.222 56.465 56.400 -0.262 0.000 0.866 831 E CB 0.039 29.529 29.700 -0.350 0.000 0.916 831 E HN 0.501 nan 8.360 nan 0.000 0.500 832 F N 0.158 120.128 119.950 0.034 0.000 2.370 832 F HA 0.524 5.052 4.527 0.002 0.000 0.319 832 F C 1.365 177.189 175.800 0.040 0.000 1.129 832 F CA -0.617 57.403 58.000 0.033 0.000 1.109 832 F CB 1.332 40.350 39.000 0.030 0.000 1.262 832 F HN -0.162 nan 8.300 nan 0.000 0.534 833 G N 1.166 110.115 108.800 0.248 0.000 4.836 833 G HA2 0.297 4.258 3.960 0.002 0.000 0.222 833 G HA3 0.297 4.258 3.960 0.002 0.000 0.222 833 G C -0.285 174.581 174.900 -0.055 0.000 1.332 833 G CA -0.194 44.970 45.100 0.107 0.000 0.606 833 G HN 0.567 nan 8.290 nan 0.000 0.357 834 L N 0.616 121.826 121.223 -0.022 0.000 2.121 834 L HA 0.833 5.174 4.340 0.002 0.000 0.200 834 L C 1.213 178.019 176.870 -0.107 0.000 1.077 834 L CA 1.999 56.786 54.840 -0.088 0.000 0.766 834 L CB 0.065 42.126 42.059 0.004 0.000 0.931 834 L HN 0.480 nan 8.230 nan 0.000 0.452 835 A N -2.077 120.739 122.820 -0.006 0.000 2.552 835 A HA 0.844 5.165 4.320 0.002 0.000 0.288 835 A C -0.960 176.650 177.584 0.044 0.000 1.193 835 A CA 0.196 52.225 52.037 -0.013 0.000 0.713 835 A CB 1.170 20.258 19.000 0.148 0.000 1.305 835 A HN 0.356 nan 8.150 nan 0.000 0.424 836 S N -1.927 113.804 115.700 0.052 0.000 2.645 836 S HA 0.790 5.261 4.470 0.002 0.000 0.268 836 S C -0.481 174.233 174.600 0.190 0.000 1.110 836 S CA -0.143 58.134 58.200 0.129 0.000 0.823 836 S CB 0.714 63.925 63.200 0.019 0.000 1.091 836 S HN 2.489 nan 8.310 nan 0.000 0.466 837 G N -0.860 108.080 108.800 0.233 0.000 2.698 837 G HA2 0.727 4.688 3.960 0.002 0.000 0.293 837 G HA3 0.727 4.688 3.960 0.002 0.000 0.293 837 G C -1.955 172.988 174.900 0.071 0.000 1.437 837 G CA -0.327 44.921 45.100 0.247 0.000 0.852 837 G HN 1.631 nan 8.290 nan 0.000 0.499 838 V N 0.508 120.495 119.914 0.122 0.000 2.777 838 V HA 0.786 4.907 4.120 0.002 0.000 0.306 838 V C -1.767 174.556 176.094 0.382 0.000 1.112 838 V CA -0.979 61.406 62.300 0.141 0.000 0.917 838 V CB 1.581 33.542 31.823 0.230 0.000 1.018 838 V HN 0.577 nan 8.190 nan 0.000 0.426 839 F N 4.196 124.291 119.950 0.242 0.000 2.467 839 F HA 0.880 5.408 4.527 0.002 0.000 0.336 839 F C 0.351 176.332 175.800 0.303 0.000 1.123 839 F CA -0.744 57.389 58.000 0.222 0.000 0.964 839 F CB 1.738 40.838 39.000 0.166 0.000 1.136 839 F HN 0.584 nan 8.300 nan 0.000 0.447 840 T N 2.492 117.298 114.554 0.419 0.000 3.003 840 T HA 0.275 4.626 4.350 0.002 0.000 0.354 840 T C 0.347 175.150 174.700 0.171 0.000 1.651 840 T CA -0.609 61.670 62.100 0.299 0.000 1.103 840 T CB 1.118 70.127 68.868 0.236 0.000 1.450 840 T HN 0.722 nan 8.240 nan 0.000 0.484 841 R N 0.970 121.542 120.500 0.120 0.000 2.297 841 R HA 0.121 4.462 4.340 0.002 0.000 0.197 841 R C -0.144 176.184 176.300 0.046 0.000 0.943 841 R CA 0.053 56.198 56.100 0.075 0.000 1.038 841 R CB 0.162 30.500 30.300 0.063 0.000 0.957 841 R HN 0.485 nan 8.270 nan 0.000 0.484 842 D N 1.046 121.462 120.400 0.026 0.000 2.339 842 D HA 0.002 4.643 4.640 0.002 0.000 0.241 842 D C 0.971 177.267 176.300 -0.007 0.000 1.183 842 D CA -0.078 53.916 54.000 -0.010 0.000 0.859 842 D CB 0.738 41.503 40.800 -0.059 0.000 1.067 842 D HN -0.005 nan 8.370 nan 0.000 0.484 843 I N 3.995 124.568 120.570 0.006 0.000 2.208 843 I HA -0.327 3.844 4.170 0.002 0.000 0.245 843 I C 1.153 177.277 176.117 0.012 0.000 1.097 843 I CA 1.079 62.389 61.300 0.016 0.000 1.363 843 I CB 0.134 38.144 38.000 0.017 0.000 1.051 843 I HN 0.332 nan 8.210 nan 0.000 0.413 844 N N 1.191 119.885 118.700 -0.009 0.000 2.120 844 N HA -0.189 4.552 4.740 0.002 0.000 0.188 844 N C 1.753 177.262 175.510 -0.002 0.000 1.024 844 N CA 1.232 54.276 53.050 -0.011 0.000 0.852 844 N CB -0.279 38.181 38.487 -0.044 0.000 1.003 844 N HN 0.386 nan 8.380 nan 0.000 0.424 845 K N 0.522 120.886 120.400 -0.060 0.000 2.057 845 K HA 0.068 4.388 4.320 0.002 0.000 0.206 845 K C 1.984 178.587 176.600 0.006 0.000 1.050 845 K CA 0.998 57.225 56.287 -0.100 0.000 0.935 845 K CB -0.129 32.156 32.500 -0.359 0.000 0.715 845 K HN 0.122 nan 8.250 nan 0.000 0.439 846 A N 1.493 124.327 122.820 0.023 0.000 1.908 846 A HA -0.155 4.166 4.320 0.002 0.000 0.218 846 A C 2.125 179.758 177.584 0.082 0.000 1.181 846 A CA 1.336 53.422 52.037 0.082 0.000 0.627 846 A CB -0.615 18.438 19.000 0.089 0.000 0.818 846 A HN 0.170 nan 8.150 nan 0.000 0.445 847 L N -2.477 118.790 121.223 0.074 0.000 2.072 847 L HA -0.144 4.197 4.340 0.002 0.000 0.205 847 L C 2.607 179.528 176.870 0.085 0.000 1.079 847 L CA 1.647 56.529 54.840 0.069 0.000 0.752 847 L CB -0.672 41.424 42.059 0.061 0.000 0.906 847 L HN 0.570 nan 8.230 nan 0.000 0.436 848 Y N 0.479 120.772 120.300 -0.011 0.000 2.145 848 Y HA -0.238 4.313 4.550 0.002 0.000 0.286 848 Y C 2.403 178.302 175.900 -0.001 0.000 1.145 848 Y CA 1.655 59.747 58.100 -0.012 0.000 1.148 848 Y CB -0.315 38.129 38.460 -0.028 0.000 0.981 848 Y HN -0.172 nan 8.280 nan 0.000 0.507 849 V N 0.169 120.111 119.914 0.046 0.000 2.343 849 V HA -0.315 3.806 4.120 0.002 0.000 0.247 849 V C 2.550 178.608 176.094 -0.061 0.000 1.051 849 V CA 2.174 64.465 62.300 -0.014 0.000 1.036 849 V CB -1.162 30.750 31.823 0.148 0.000 0.654 849 V HN 0.638 nan 8.190 nan 0.000 0.451 850 S N -0.187 115.503 115.700 -0.017 0.000 2.399 850 S HA -0.233 4.238 4.470 0.002 0.000 0.231 850 S C 1.627 176.190 174.600 -0.062 0.000 1.022 850 S CA 1.498 59.680 58.200 -0.030 0.000 0.983 850 S CB -0.530 62.667 63.200 -0.006 0.000 0.803 850 S HN 0.564 nan 8.310 nan 0.000 0.480 851 D N 1.900 122.243 120.400 -0.094 0.000 2.097 851 D HA -0.030 4.611 4.640 0.002 0.000 0.195 851 D C 1.957 178.168 176.300 -0.149 0.000 0.989 851 D CA 1.110 55.043 54.000 -0.111 0.000 0.827 851 D CB -0.148 40.566 40.800 -0.143 0.000 0.966 851 D HN 0.309 nan 8.370 nan 0.000 0.456 852 K N 0.115 120.363 120.400 -0.255 0.000 2.296 852 K HA 0.072 4.393 4.320 0.002 0.000 0.200 852 K C 0.764 177.284 176.600 -0.133 0.000 1.048 852 K CA -0.049 56.090 56.287 -0.246 0.000 0.966 852 K CB -0.061 32.192 32.500 -0.412 0.000 0.754 852 K HN 0.229 nan 8.250 nan 0.000 0.466 853 L N 2.742 123.906 121.223 -0.098 0.000 2.410 853 L HA -0.000 4.341 4.340 0.002 0.000 0.273 853 L C 0.704 177.577 176.870 0.005 0.000 1.152 853 L CA -0.030 54.778 54.840 -0.053 0.000 0.855 853 L CB 0.460 42.490 42.059 -0.049 0.000 1.129 853 L HN -0.075 nan 8.230 nan 0.000 0.463 854 Q N 4.264 124.085 119.800 0.034 0.000 3.207 854 Q HA 0.443 4.784 4.340 0.002 0.000 0.335 854 Q C -0.423 175.676 176.000 0.164 0.000 1.374 854 Q CA -0.087 55.798 55.803 0.136 0.000 1.023 854 Q CB 0.808 29.606 28.738 0.100 0.000 1.576 854 Q HN 0.623 nan 8.270 nan 0.000 0.515 855 A N -1.171 121.670 122.820 0.036 0.000 2.515 855 A HA 0.691 5.012 4.320 0.002 0.000 0.298 855 A C 0.992 178.090 177.584 -0.810 0.000 1.059 855 A CA -0.275 51.593 52.037 -0.282 0.000 0.698 855 A CB 1.166 20.072 19.000 -0.158 0.000 1.289 855 A HN 0.363 nan 8.150 nan 0.000 0.404 856 G N 0.003 108.041 108.800 -1.269 0.000 2.471 856 G HA2 0.303 4.264 3.960 0.002 0.000 0.219 856 G HA3 0.303 4.264 3.960 0.002 0.000 0.219 856 G C 0.458 175.009 174.900 -0.581 0.000 1.125 856 G CA 1.616 45.933 45.100 -1.306 0.000 0.775 856 G HN 0.841 nan 8.290 nan 0.000 0.548 857 T N -0.461 113.818 114.554 -0.459 0.000 2.971 857 T HA 0.498 4.849 4.350 0.002 0.000 0.304 857 T C -1.139 173.267 174.700 -0.491 0.000 1.038 857 T CA -0.433 61.391 62.100 -0.459 0.000 1.007 857 T CB 2.779 71.341 68.868 -0.510 0.000 1.055 857 T HN -0.107 nan 8.240 nan 0.000 0.451 858 V N 3.796 123.425 119.914 -0.474 0.000 2.444 858 V HA 0.554 4.675 4.120 0.002 0.000 0.294 858 V C -1.006 174.838 176.094 -0.417 0.000 1.022 858 V CA -0.888 61.203 62.300 -0.348 0.000 0.850 858 V CB 0.925 32.657 31.823 -0.152 0.000 0.992 858 V HN 0.780 nan 8.190 nan 0.000 0.426 859 F N 4.774 124.665 119.950 -0.098 0.000 2.404 859 F HA 0.610 5.138 4.527 0.002 0.000 0.339 859 F C 0.339 176.190 175.800 0.086 0.000 1.105 859 F CA -0.751 57.213 58.000 -0.059 0.000 1.087 859 F CB 1.237 40.128 39.000 -0.182 0.000 1.143 859 F HN 0.237 nan 8.300 nan 0.000 0.491 860 I N 4.013 124.760 120.570 0.296 0.000 2.382 860 I HA 0.223 4.393 4.170 0.002 0.000 0.285 860 I C -0.322 175.963 176.117 0.281 0.000 1.007 860 I CA -0.668 60.797 61.300 0.275 0.000 1.142 860 I CB 1.084 39.185 38.000 0.167 0.000 1.289 860 I HN 0.615 nan 8.210 nan 0.000 0.453 861 N N 2.208 121.147 118.700 0.398 0.000 2.741 861 N HA -0.175 4.566 4.740 0.002 0.000 0.250 861 N C -0.124 175.384 175.510 -0.003 0.000 1.115 861 N CA 1.395 54.533 53.050 0.147 0.000 0.724 861 N CB -0.774 37.756 38.487 0.071 0.000 1.090 861 N HN 0.799 nan 8.380 nan 0.000 0.558 862 T N -1.955 112.726 114.554 0.211 0.000 2.711 862 T HA 0.657 5.008 4.350 0.002 0.000 0.302 862 T C -2.175 172.665 174.700 0.232 0.000 1.373 862 T CA -0.480 61.676 62.100 0.094 0.000 1.000 862 T CB 1.460 70.344 68.868 0.026 0.000 1.483 862 T HN 0.113 nan 8.240 nan 0.000 0.499 863 Y N 0.582 120.739 120.300 -0.238 0.000 2.624 863 Y HA 0.365 4.916 4.550 0.002 0.000 0.334 863 Y C 0.218 175.585 175.900 -0.888 0.000 1.155 863 Y CA -0.520 57.172 58.100 -0.680 0.000 1.046 863 Y CB 1.471 39.816 38.460 -0.192 0.000 1.316 863 Y HN 0.832 nan 8.280 nan 0.000 0.457 864 N N 1.015 118.987 118.700 -1.214 0.000 2.708 864 N HA -0.229 4.512 4.740 0.002 0.000 0.251 864 N C -0.612 174.531 175.510 -0.613 0.000 1.123 864 N CA 1.198 53.798 53.050 -0.750 0.000 0.739 864 N CB -0.685 37.431 38.487 -0.619 0.000 1.113 864 N HN 0.393 nan 8.380 nan 0.000 0.561 865 K N 2.019 122.014 120.400 -0.676 0.000 2.222 865 K HA 0.172 4.493 4.320 0.002 0.000 0.243 865 K C 0.028 176.647 176.600 0.030 0.000 1.160 865 K CA -0.183 55.982 56.287 -0.203 0.000 1.090 865 K CB -0.234 32.208 32.500 -0.097 0.000 1.694 865 K HN 0.253 nan 8.250 nan 0.000 0.361 866 T N -0.636 113.879 114.554 -0.065 0.000 2.902 866 T HA 0.464 4.815 4.350 0.002 0.000 0.280 866 T C -0.502 174.129 174.700 -0.114 0.000 0.992 866 T CA -0.873 61.182 62.100 -0.074 0.000 1.015 866 T CB 1.423 70.202 68.868 -0.148 0.000 1.044 866 T HN 0.425 nan 8.240 nan 0.000 0.520 867 D N -0.135 120.158 120.400 -0.179 0.000 2.803 867 D HA 0.135 4.776 4.640 0.002 0.000 0.218 867 D C 1.283 177.380 176.300 -0.339 0.000 1.245 867 D CA -0.618 53.261 54.000 -0.202 0.000 0.821 867 D CB 2.560 43.267 40.800 -0.155 0.000 1.626 867 D HN 0.472 nan 8.370 nan 0.000 0.487 868 V N 1.344 121.022 119.914 -0.394 0.000 2.867 868 V HA -0.011 4.110 4.120 0.002 0.000 0.260 868 V C 1.643 177.150 176.094 -0.978 0.000 1.099 868 V CA 1.981 63.917 62.300 -0.605 0.000 1.122 868 V CB -0.851 30.683 31.823 -0.483 0.000 0.708 868 V HN 0.524 nan 8.190 nan 0.000 0.490 869 A N 0.023 122.355 122.820 -0.813 0.000 2.195 869 A HA 0.729 5.050 4.320 0.002 0.000 0.210 869 A C 1.435 178.861 177.584 -0.263 0.000 1.165 869 A CA 0.592 52.222 52.037 -0.678 0.000 0.806 869 A CB -0.289 18.515 19.000 -0.328 0.000 0.847 869 A HN 1.031 nan 8.150 nan 0.000 0.482 870 A N 1.819 124.491 122.820 -0.246 0.000 2.249 870 A HA 0.630 4.951 4.320 0.002 0.000 0.314 870 A C -2.731 174.776 177.584 -0.128 0.000 1.290 870 A CA -1.838 50.116 52.037 -0.139 0.000 0.893 870 A CB 0.265 19.194 19.000 -0.118 0.000 1.165 870 A HN 0.184 nan 8.150 nan 0.000 0.530 871 P HA 0.233 nan 4.420 nan 0.000 0.268 871 P C -0.950 176.350 177.300 -0.000 0.000 1.205 871 P CA 0.229 63.308 63.100 -0.034 0.000 0.771 871 P CB 0.450 32.143 31.700 -0.012 0.000 0.858 872 F N 2.473 122.322 119.950 -0.169 0.000 2.536 872 F HA 0.717 5.245 4.527 0.002 0.000 0.322 872 F C -0.555 175.195 175.800 -0.082 0.000 1.144 872 F CA -0.123 57.783 58.000 -0.157 0.000 0.924 872 F CB 1.818 40.691 39.000 -0.210 0.000 1.181 872 F HN 0.578 nan 8.300 nan 0.000 0.438 873 G N 2.558 110.888 108.800 -0.783 0.000 2.547 873 G HA2 0.513 4.474 3.960 0.002 0.000 0.291 873 G HA3 0.513 4.474 3.960 0.002 0.000 0.291 873 G C -1.463 173.114 174.900 -0.538 0.000 1.471 873 G CA -0.293 44.401 45.100 -0.678 0.000 0.798 873 G HN 1.029 nan 8.290 nan 0.000 0.504 874 G N -1.285 107.303 108.800 -0.353 0.000 2.552 874 G HA2 0.721 4.682 3.960 0.002 0.000 0.324 874 G HA3 0.721 4.682 3.960 0.002 0.000 0.324 874 G C -1.112 173.818 174.900 0.051 0.000 1.217 874 G CA -0.651 44.299 45.100 -0.250 0.000 0.989 874 G HN 0.351 nan 8.290 nan 0.000 0.490 875 F N -0.203 119.734 119.950 -0.022 0.000 2.572 875 F HA 0.571 5.098 4.527 0.002 0.000 0.342 875 F C 1.242 177.064 175.800 0.036 0.000 1.064 875 F CA -1.270 56.735 58.000 0.010 0.000 1.008 875 F CB 1.335 40.334 39.000 -0.002 0.000 1.303 875 F HN 0.666 nan 8.300 nan 0.000 0.492 876 K N -0.225 120.319 120.400 0.240 0.000 1.779 876 K HA -0.320 4.001 4.320 0.002 0.000 0.128 876 K C 0.853 177.521 176.600 0.113 0.000 1.288 876 K CA 1.635 58.000 56.287 0.130 0.000 0.398 876 K CB -0.891 31.667 32.500 0.097 0.000 0.609 876 K HN 0.649 nan 8.250 nan 0.000 0.874 877 Q N 0.750 120.590 119.800 0.066 0.000 2.444 877 Q HA 0.073 4.414 4.340 0.002 0.000 0.206 877 Q C 1.182 177.285 176.000 0.172 0.000 0.948 877 Q CA 0.542 56.378 55.803 0.055 0.000 0.946 877 Q CB 0.224 28.910 28.738 -0.087 0.000 1.027 877 Q HN 0.345 nan 8.270 nan 0.000 0.513 878 S N 0.118 115.945 115.700 0.212 0.000 2.607 878 S HA 0.162 4.633 4.470 0.002 0.000 0.224 878 S C 0.845 175.452 174.600 0.011 0.000 0.969 878 S CA 0.409 58.705 58.200 0.160 0.000 0.927 878 S CB 0.239 63.510 63.200 0.117 0.000 0.772 878 S HN 0.658 nan 8.310 nan 0.000 0.533 879 G N 1.405 110.194 108.800 -0.018 0.000 2.451 879 G HA2 0.036 3.997 3.960 0.002 0.000 0.208 879 G HA3 0.036 3.997 3.960 0.002 0.000 0.208 879 G C -0.942 173.869 174.900 -0.148 0.000 1.248 879 G CA -0.443 44.507 45.100 -0.249 0.000 0.989 879 G HN 0.676 nan 8.290 nan 0.000 0.559 880 F N -2.248 117.715 119.950 0.023 0.000 2.741 880 F HA 0.820 5.348 4.527 0.002 0.000 0.311 880 F C 0.505 176.293 175.800 -0.020 0.000 1.149 880 F CA -0.293 57.715 58.000 0.013 0.000 0.930 880 F CB 1.041 40.044 39.000 0.004 0.000 1.312 880 F HN 2.548 nan 8.300 nan 0.000 0.450 881 G N 1.571 110.524 108.800 0.256 0.000 2.712 881 G HA2 0.255 4.216 3.960 0.002 0.000 0.686 881 G HA3 0.255 4.216 3.960 0.002 0.000 0.686 881 G C -1.851 173.054 174.900 0.009 0.000 1.321 881 G CA -1.089 44.081 45.100 0.116 0.000 0.813 881 G HN 0.712 nan 8.290 nan 0.000 0.599 882 K N 0.979 121.378 120.400 -0.002 0.000 2.259 882 K HA 0.590 4.911 4.320 0.002 0.000 0.252 882 K C -0.763 175.853 176.600 0.026 0.000 0.936 882 K CA -0.887 55.388 56.287 -0.020 0.000 0.810 882 K CB 2.076 34.574 32.500 -0.003 0.000 1.143 882 K HN 0.564 nan 8.250 nan 0.000 0.427 883 D N 2.002 122.433 120.400 0.053 0.000 2.217 883 D HA 0.540 5.181 4.640 0.002 0.000 0.248 883 D C 0.475 176.769 176.300 -0.010 0.000 1.008 883 D CA -0.339 53.720 54.000 0.097 0.000 0.914 883 D CB 0.934 41.893 40.800 0.265 0.000 1.182 883 D HN 0.382 nan 8.370 nan 0.000 0.451 884 L N -0.147 121.087 121.223 0.018 0.000 0.584 884 L HA -0.109 4.232 4.340 0.002 0.000 0.356 884 L C 0.688 177.621 176.870 0.106 0.000 0.992 884 L CA 0.445 55.285 54.840 0.001 0.000 1.223 884 L CB -1.228 40.567 42.059 -0.440 0.000 0.009 884 L HN 0.844 nan 8.230 nan 0.000 0.091 885 G N 0.319 109.125 108.800 0.010 0.000 2.860 885 G HA2 -0.226 3.735 3.960 0.002 0.000 0.553 885 G HA3 -0.226 3.735 3.960 0.002 0.000 0.553 885 G C 0.388 175.451 174.900 0.272 0.000 1.439 885 G CA 0.694 45.860 45.100 0.110 0.000 0.879 885 G HN 1.149 nan 8.290 nan 0.000 0.545 886 E N 0.075 120.389 120.200 0.190 0.000 2.130 886 E HA -0.172 4.179 4.350 0.002 0.000 0.196 886 E C 2.868 179.379 176.600 -0.148 0.000 0.998 886 E CA 2.094 58.356 56.400 -0.229 0.000 0.806 886 E CB -0.353 29.207 29.700 -0.233 0.000 0.738 886 E HN 1.127 nan 8.360 nan 0.000 0.459 887 A N 1.057 123.861 122.820 -0.026 0.000 1.986 887 A HA -0.182 4.139 4.320 0.002 0.000 0.220 887 A C 2.356 179.944 177.584 0.006 0.000 1.171 887 A CA 1.858 53.884 52.037 -0.018 0.000 0.640 887 A CB -0.706 18.296 19.000 0.003 0.000 0.811 887 A HN 0.428 nan 8.150 nan 0.000 0.451 888 A N -0.372 122.495 122.820 0.077 0.000 1.972 888 A HA -0.016 4.305 4.320 0.002 0.000 0.219 888 A C 2.088 179.720 177.584 0.081 0.000 1.169 888 A CA 1.385 53.480 52.037 0.096 0.000 0.635 888 A CB -0.536 18.561 19.000 0.162 0.000 0.810 888 A HN 0.496 nan 8.150 nan 0.000 0.446 889 L N -0.086 121.161 121.223 0.038 0.000 2.131 889 L HA -0.200 4.141 4.340 0.002 0.000 0.210 889 L C 2.019 178.899 176.870 0.016 0.000 1.092 889 L CA 0.992 55.841 54.840 0.015 0.000 0.759 889 L CB -0.610 41.374 42.059 -0.125 0.000 0.903 889 L HN 0.380 nan 8.230 nan 0.000 0.435 890 N N -0.182 118.496 118.700 -0.037 0.000 2.289 890 N HA -0.161 4.580 4.740 0.002 0.000 0.184 890 N C 1.641 177.104 175.510 -0.077 0.000 1.016 890 N CA 0.897 53.916 53.050 -0.050 0.000 0.872 890 N CB -0.136 38.317 38.487 -0.057 0.000 0.973 890 N HN 0.355 nan 8.380 nan 0.000 0.433 891 E N -0.098 120.022 120.200 -0.134 0.000 2.204 891 E HA -0.108 4.243 4.350 0.002 0.000 0.194 891 E C 0.681 177.004 176.600 -0.462 0.000 0.989 891 E CA 0.855 57.060 56.400 -0.326 0.000 0.824 891 E CB -0.180 29.230 29.700 -0.483 0.000 0.756 891 E HN 0.537 nan 8.360 nan 0.000 0.477 892 Y N -0.530 119.749 120.300 -0.035 0.000 2.507 892 Y HA 0.311 4.862 4.550 0.002 0.000 0.254 892 Y C 0.597 176.488 175.900 -0.015 0.000 1.171 892 Y CA -0.094 57.988 58.100 -0.029 0.000 1.238 892 Y CB 0.604 39.037 38.460 -0.045 0.000 1.148 892 Y HN -0.162 nan 8.280 nan 0.000 0.525 893 L N 0.834 122.098 121.223 0.068 0.000 2.323 893 L HA 0.623 4.964 4.340 0.002 0.000 0.265 893 L C -0.331 176.550 176.870 0.019 0.000 1.012 893 L CA -1.207 53.665 54.840 0.054 0.000 0.820 893 L CB 2.365 44.446 42.059 0.036 0.000 1.334 893 L HN -0.037 nan 8.230 nan 0.000 0.427 894 R N 1.239 121.756 120.500 0.029 0.000 2.803 894 R HA 0.756 5.097 4.340 0.002 0.000 0.276 894 R C -1.372 174.938 176.300 0.017 0.000 0.978 894 R CA -0.777 55.331 56.100 0.014 0.000 0.939 894 R CB 1.755 32.067 30.300 0.019 0.000 1.179 894 R HN 0.462 nan 8.270 nan 0.000 0.472 895 I N 1.973 122.547 120.570 0.006 0.000 2.339 895 I HA 0.284 4.455 4.170 0.002 0.000 0.290 895 I C -0.117 176.005 176.117 0.010 0.000 0.994 895 I CA -0.659 60.646 61.300 0.008 0.000 1.191 895 I CB 1.644 39.645 38.000 0.001 0.000 1.343 895 I HN 0.548 nan 8.210 nan 0.000 0.458 896 K N 5.335 125.744 120.400 0.016 0.000 2.213 896 K HA 0.439 4.760 4.320 0.002 0.000 0.270 896 K C -0.778 175.829 176.600 0.012 0.000 1.002 896 K CA -0.359 55.934 56.287 0.011 0.000 0.868 896 K CB 1.159 33.668 32.500 0.014 0.000 1.093 896 K HN 0.519 nan 8.250 nan 0.000 0.454 897 T N 3.088 117.645 114.554 0.005 0.000 2.767 897 T HA 0.301 4.652 4.350 0.002 0.000 0.288 897 T C -0.698 173.999 174.700 -0.005 0.000 0.963 897 T CA -0.587 61.520 62.100 0.011 0.000 1.019 897 T CB 1.215 70.088 68.868 0.008 0.000 0.923 897 T HN 0.287 nan 8.240 nan 0.000 0.468 898 V N 3.831 123.750 119.914 0.009 0.000 2.444 898 V HA 0.497 4.618 4.120 0.002 0.000 0.294 898 V C 0.025 176.117 176.094 -0.003 0.000 1.022 898 V CA -0.745 61.521 62.300 -0.056 0.000 0.850 898 V CB 1.930 33.708 31.823 -0.075 0.000 0.992 898 V HN 0.959 nan 8.190 nan 0.000 0.426 899 T N 5.720 120.231 114.554 -0.073 0.000 2.815 899 T HA 0.653 5.004 4.350 0.002 0.000 0.289 899 T C -0.688 174.014 174.700 0.004 0.000 1.000 899 T CA -0.155 61.980 62.100 0.057 0.000 0.958 899 T CB 0.508 69.402 68.868 0.043 0.000 0.944 899 T HN 0.264 nan 8.240 nan 0.000 0.442 900 F N 1.688 121.684 119.950 0.077 0.000 2.397 900 F HA 0.574 5.102 4.527 0.002 0.000 0.331 900 F C 0.835 176.724 175.800 0.148 0.000 1.090 900 F CA -1.344 56.723 58.000 0.112 0.000 1.065 900 F CB 1.089 40.173 39.000 0.139 0.000 1.184 900 F HN 0.437 nan 8.300 nan 0.000 0.499 901 E N 1.720 122.110 120.200 0.316 0.000 2.199 901 E HA 0.534 4.885 4.350 0.002 0.000 0.269 901 E C -1.558 175.224 176.600 0.303 0.000 0.899 901 E CA -0.556 55.973 56.400 0.215 0.000 0.772 901 E CB 1.603 31.356 29.700 0.089 0.000 1.155 901 E HN 0.566 nan 8.360 nan 0.000 0.408 902 Y N 0.000 120.344 120.300 0.074 0.000 2.660 902 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 902 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 902 Y CB 0.000 38.484 38.460 0.041 0.000 1.050 902 Y HN 0.000 nan 8.280 nan 0.000 0.758