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 3a1d_1_B DATA FIRST_RESID 399 DATA SEQUENCE GAELGILIKN ADALEVAEKV TAVIFDKTGT LTKGKPEVTD LVPLNGDERE DATA SEQUENCE LLRLAAIAER RSEHPIAEAI VKKALEHGIE LGEPEKVEVI AGEGVVADGI DATA SEQUENCE LVGNKRLMED FGVAVSNEVE LALEKLEREA KTAVIVARNG RVEGIIAVSD DATA SEQUENCE TLKESAKPAV QELKRMGIKV GMITGDNWRS AEAISRELNL DLVIAEVLPH DATA SEQUENCE QKSEEVKKLQ AKEVVAFVGD GINDAPALAQ ADLGIAVGSG SDVAVESGDI DATA SEQUENCE VLIRDDLRDV VAAIQLSRKT MS 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 399 G HA2 0.000 nan 3.960 nan 0.000 0.244 399 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 399 G C 0.000 174.898 174.900 -0.003 0.000 0.946 399 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 400 A N 0.443 123.261 122.820 -0.003 0.000 2.498 400 A HA 0.570 4.890 4.320 0.000 0.000 0.239 400 A C 0.033 177.617 177.584 -0.001 0.000 1.068 400 A CA 0.517 52.553 52.037 -0.002 0.000 0.766 400 A CB -0.060 18.939 19.000 -0.002 0.000 1.003 400 A HN 0.500 nan 8.150 nan 0.000 0.497 401 E N 0.607 120.807 120.200 -0.000 0.000 2.313 401 E HA 0.418 4.768 4.350 0.000 0.000 0.272 401 E C -0.212 176.389 176.600 0.002 0.000 1.038 401 E CA -0.781 55.620 56.400 0.001 0.000 0.863 401 E CB 0.862 30.562 29.700 0.001 0.000 1.060 401 E HN 0.567 nan 8.360 nan 0.000 0.402 402 L N 1.779 123.003 121.223 0.002 0.000 2.559 402 L HA 0.273 4.613 4.340 0.000 0.000 0.282 402 L C 0.121 176.993 176.870 0.004 0.000 1.232 402 L CA 1.204 56.046 54.840 0.004 0.000 0.885 402 L CB 0.003 42.065 42.059 0.004 0.000 1.131 402 L HN 0.569 nan 8.230 nan 0.000 0.498 403 G N 6.414 115.218 108.800 0.005 0.000 2.704 403 G HA2 0.547 4.507 3.960 0.000 0.000 0.280 403 G HA3 0.547 4.507 3.960 0.000 0.000 0.280 403 G C -1.181 173.723 174.900 0.007 0.000 1.499 403 G CA -0.471 44.632 45.100 0.005 0.000 1.146 403 G HN 0.588 nan 8.290 nan 0.000 0.558 404 I N 3.116 123.690 120.570 0.006 0.000 2.371 404 I HA 0.240 4.410 4.170 0.000 0.000 0.282 404 I C -0.539 175.582 176.117 0.006 0.000 1.031 404 I CA -0.757 60.547 61.300 0.007 0.000 1.180 404 I CB 1.813 39.817 38.000 0.006 0.000 1.336 404 I HN 0.272 nan 8.210 nan 0.000 0.467 405 L N 8.496 129.723 121.223 0.006 0.000 2.261 405 L HA 0.482 4.822 4.340 0.000 0.000 0.289 405 L C -0.375 176.498 176.870 0.006 0.000 1.059 405 L CA 0.138 54.982 54.840 0.006 0.000 0.816 405 L CB 0.413 42.476 42.059 0.007 0.000 1.191 405 L HN 0.396 nan 8.230 nan 0.000 0.431 406 I N 6.220 126.792 120.570 0.005 0.000 2.325 406 I HA 0.238 4.409 4.170 0.000 0.000 0.291 406 I C 0.823 176.943 176.117 0.004 0.000 1.019 406 I CA -0.181 61.122 61.300 0.004 0.000 1.302 406 I CB 0.722 38.724 38.000 0.003 0.000 1.401 406 I HN 0.587 nan 8.210 nan 0.000 0.485 407 K N 4.243 124.646 120.400 0.005 0.000 2.358 407 K HA 0.226 4.546 4.320 0.000 0.000 0.200 407 K C 0.005 176.607 176.600 0.004 0.000 1.030 407 K CA 0.062 56.352 56.287 0.005 0.000 1.097 407 K CB 0.276 32.779 32.500 0.007 0.000 0.862 407 K HN 0.549 nan 8.250 nan 0.000 0.534 408 N N 0.058 118.760 118.700 0.003 0.000 2.406 408 N HA 0.173 4.913 4.740 0.000 0.000 0.283 408 N C -0.081 175.430 175.510 0.002 0.000 1.074 408 N CA 0.056 53.108 53.050 0.002 0.000 0.916 408 N CB 2.085 40.574 38.487 0.003 0.000 1.639 408 N HN -0.087 nan 8.380 nan 0.000 0.485 409 A N 2.175 124.996 122.820 0.002 0.000 2.076 409 A HA -0.117 4.203 4.320 0.000 0.000 0.220 409 A C 0.778 178.363 177.584 0.001 0.000 1.160 409 A CA 1.442 53.480 52.037 0.001 0.000 0.653 409 A CB -0.060 18.941 19.000 0.001 0.000 0.801 409 A HN 0.706 nan 8.150 nan 0.000 0.455 410 D N -0.802 119.599 120.400 0.001 0.000 2.363 410 D HA 0.347 4.987 4.640 0.000 0.000 0.214 410 D C 1.741 178.041 176.300 0.001 0.000 1.093 410 D CA 0.720 54.720 54.000 0.001 0.000 0.837 410 D CB 0.108 40.909 40.800 0.001 0.000 0.948 410 D HN 0.393 nan 8.370 nan 0.000 0.507 411 A N 0.628 123.449 122.820 0.001 0.000 1.940 411 A HA -0.126 4.194 4.320 0.000 0.000 0.219 411 A C 2.155 179.739 177.584 -0.000 0.000 1.176 411 A CA 0.912 52.949 52.037 0.001 0.000 0.631 411 A CB -0.484 18.517 19.000 0.002 0.000 0.814 411 A HN 0.237 nan 8.150 nan 0.000 0.446 412 L N -1.170 120.054 121.223 0.000 0.000 2.131 412 L HA -0.119 4.221 4.340 0.000 0.000 0.206 412 L C 2.578 179.448 176.870 0.000 0.000 1.087 412 L CA 1.487 56.327 54.840 0.000 0.000 0.767 412 L CB -0.541 41.518 42.059 0.001 0.000 0.917 412 L HN 0.598 nan 8.230 nan 0.000 0.441 413 E N 0.550 120.750 120.200 0.000 0.000 2.085 413 E HA -0.200 4.150 4.350 0.000 0.000 0.194 413 E C 2.172 178.772 176.600 0.000 0.000 0.994 413 E CA 1.574 57.975 56.400 0.000 0.000 0.801 413 E CB 0.134 29.834 29.700 0.001 0.000 0.743 413 E HN 0.236 nan 8.360 nan 0.000 0.453 414 V N 1.124 121.038 119.914 -0.000 0.000 2.358 414 V HA -0.214 3.906 4.120 0.000 0.000 0.246 414 V C 2.478 178.571 176.094 -0.003 0.000 1.047 414 V CA 1.624 63.923 62.300 -0.001 0.000 1.035 414 V CB -0.769 31.053 31.823 -0.001 0.000 0.658 414 V HN 0.469 nan 8.190 nan 0.000 0.452 415 A N -0.398 122.420 122.820 -0.004 0.000 1.948 415 A HA -0.283 4.037 4.320 0.000 0.000 0.220 415 A C 2.309 179.890 177.584 -0.005 0.000 1.177 415 A CA 2.003 54.036 52.037 -0.006 0.000 0.636 415 A CB -0.487 18.509 19.000 -0.006 0.000 0.815 415 A HN 0.517 nan 8.150 nan 0.000 0.449 416 E N 0.141 120.340 120.200 -0.002 0.000 2.268 416 E HA -0.124 4.226 4.350 0.000 0.000 0.195 416 E C 1.526 178.126 176.600 0.000 0.000 0.995 416 E CA 1.029 57.429 56.400 -0.000 0.000 0.836 416 E CB -0.086 29.614 29.700 0.001 0.000 0.763 416 E HN 0.677 nan 8.360 nan 0.000 0.491 417 K N -0.071 120.329 120.400 -0.001 0.000 2.379 417 K HA 0.106 4.426 4.320 0.000 0.000 0.194 417 K C 0.467 177.067 176.600 -0.000 0.000 1.031 417 K CA -0.144 56.143 56.287 0.000 0.000 1.037 417 K CB 0.761 33.262 32.500 0.001 0.000 0.824 417 K HN -0.100 nan 8.250 nan 0.000 0.516 418 V N 2.578 122.490 119.914 -0.003 0.000 2.557 418 V HA -0.098 4.022 4.120 0.000 0.000 0.301 418 V C 1.482 177.574 176.094 -0.004 0.000 1.026 418 V CA 1.044 63.340 62.300 -0.007 0.000 1.137 418 V CB 0.964 32.777 31.823 -0.017 0.000 0.917 418 V HN 0.453 nan 8.190 nan 0.000 0.484 419 T N 1.149 115.702 114.554 -0.001 0.000 2.971 419 T HA 0.538 4.888 4.350 0.000 0.000 0.252 419 T C 0.348 175.051 174.700 0.005 0.000 1.022 419 T CA 0.459 62.561 62.100 0.004 0.000 0.980 419 T CB 0.514 69.386 68.868 0.007 0.000 1.044 419 T HN 0.966 nan 8.240 nan 0.000 0.501 420 A N 0.792 123.610 122.820 -0.002 0.000 2.459 420 A HA 0.705 5.025 4.320 0.000 0.000 0.296 420 A C -1.226 176.337 177.584 -0.036 0.000 1.039 420 A CA -0.647 51.388 52.037 -0.003 0.000 0.698 420 A CB 1.953 20.961 19.000 0.012 0.000 1.261 420 A HN 0.226 nan 8.150 nan 0.000 0.405 421 V N 3.200 123.075 119.914 -0.065 0.000 2.409 421 V HA 0.474 4.594 4.120 0.000 0.000 0.291 421 V C -0.852 175.105 176.094 -0.229 0.000 1.020 421 V CA -0.202 61.979 62.300 -0.198 0.000 0.848 421 V CB 1.189 32.850 31.823 -0.269 0.000 0.990 421 V HN 0.696 nan 8.190 nan 0.000 0.430 422 I N 5.520 125.921 120.570 -0.283 0.000 2.389 422 I HA 0.464 4.634 4.170 0.000 0.000 0.288 422 I C -0.555 175.291 176.117 -0.450 0.000 0.999 422 I CA 0.023 61.209 61.300 -0.189 0.000 1.129 422 I CB 1.277 39.276 38.000 -0.002 0.000 1.288 422 I HN 0.350 nan 8.210 nan 0.000 0.444 423 F N 3.734 123.549 119.950 -0.226 0.000 2.410 423 F HA 0.278 4.805 4.527 0.000 0.000 0.349 423 F C 0.738 176.354 175.800 -0.306 0.000 1.117 423 F CA -0.661 57.157 58.000 -0.303 0.000 1.104 423 F CB 0.818 39.714 39.000 -0.174 0.000 1.122 423 F HN 0.424 nan 8.300 nan 0.000 0.483 424 D N 3.115 123.350 120.400 -0.274 0.000 2.417 424 D HA 0.023 4.663 4.640 0.000 0.000 0.250 424 D C 1.154 177.446 176.300 -0.014 0.000 1.166 424 D CA 0.173 54.110 54.000 -0.105 0.000 0.881 424 D CB 0.934 41.700 40.800 -0.057 0.000 1.164 424 D HN 0.569 nan 8.370 nan 0.000 0.467 425 K N 1.924 122.323 120.400 -0.003 0.000 1.985 425 K HA -0.152 4.168 4.320 0.000 0.000 0.210 425 K C 1.443 178.026 176.600 -0.028 0.000 1.047 425 K CA 1.494 57.769 56.287 -0.019 0.000 0.932 425 K CB -0.048 32.435 32.500 -0.028 0.000 0.716 425 K HN 0.470 nan 8.250 nan 0.000 0.439 426 T N -0.103 114.436 114.554 -0.026 0.000 2.857 426 T HA -0.038 4.312 4.350 0.000 0.000 0.266 426 T C 1.727 176.409 174.700 -0.031 0.000 1.048 426 T CA 1.142 63.217 62.100 -0.041 0.000 1.139 426 T CB -0.360 68.471 68.868 -0.062 0.000 0.874 426 T HN 0.540 nan 8.240 nan 0.000 0.455 427 G N 0.972 109.767 108.800 -0.008 0.000 2.448 427 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 427 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 427 G C 1.555 176.455 174.900 0.000 0.000 1.127 427 G CA 1.845 46.948 45.100 0.005 0.000 0.766 427 G HN 0.631 nan 8.290 nan 0.000 0.552 428 T N -4.120 110.432 114.554 -0.003 0.000 3.211 428 T HA 0.218 4.568 4.350 0.000 0.000 0.261 428 T C 1.974 176.655 174.700 -0.031 0.000 0.880 428 T CA -0.076 62.031 62.100 0.012 0.000 0.903 428 T CB -0.273 68.650 68.868 0.092 0.000 1.264 428 T HN 0.083 nan 8.240 nan 0.000 0.532 429 L N 2.499 123.685 121.223 -0.061 0.000 2.307 429 L HA 0.303 4.643 4.340 0.000 0.000 0.211 429 L C 1.434 178.245 176.870 -0.099 0.000 1.099 429 L CA 0.999 55.763 54.840 -0.127 0.000 0.816 429 L CB -0.093 41.882 42.059 -0.140 0.000 0.952 429 L HN 0.520 nan 8.230 nan 0.000 0.455 430 T N -4.261 110.252 114.554 -0.069 0.000 2.948 430 T HA 0.247 4.597 4.350 0.000 0.000 0.285 430 T C 0.643 175.312 174.700 -0.051 0.000 1.019 430 T CA -0.794 61.271 62.100 -0.059 0.000 1.013 430 T CB 1.892 70.729 68.868 -0.052 0.000 1.117 430 T HN -0.073 nan 8.240 nan 0.000 0.533 431 K N 0.025 120.397 120.400 -0.045 0.000 2.418 431 K HA 0.233 4.553 4.320 0.000 0.000 0.195 431 K C 1.384 177.962 176.600 -0.036 0.000 1.035 431 K CA 0.505 56.769 56.287 -0.039 0.000 1.003 431 K CB -0.302 32.177 32.500 -0.035 0.000 0.793 431 K HN 1.030 nan 8.250 nan 0.000 0.494 432 G N 2.950 111.726 108.800 -0.041 0.000 2.176 432 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 432 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 432 G C -0.214 174.663 174.900 -0.038 0.000 1.024 432 G CA 0.477 45.551 45.100 -0.043 0.000 0.755 432 G HN 0.409 nan 8.290 nan 0.000 0.507 433 K N -0.045 120.334 120.400 -0.035 0.000 2.682 433 K HA 0.419 4.739 4.320 0.000 0.000 0.189 433 K C -2.885 173.697 176.600 -0.030 0.000 1.062 433 K CA -1.800 54.468 56.287 -0.031 0.000 0.997 433 K CB 2.529 35.013 32.500 -0.026 0.000 1.405 433 K HN 0.216 nan 8.250 nan 0.000 0.588 434 P HA 0.157 nan 4.420 nan 0.000 0.275 434 P C -0.795 176.491 177.300 -0.023 0.000 1.227 434 P CA 0.075 63.159 63.100 -0.027 0.000 0.781 434 P CB 1.067 32.750 31.700 -0.029 0.000 0.906 435 E N 0.459 120.648 120.200 -0.019 0.000 2.356 435 E HA 0.317 4.667 4.350 0.000 0.000 0.275 435 E C -0.873 175.718 176.600 -0.016 0.000 0.904 435 E CA -1.232 55.155 56.400 -0.021 0.000 0.757 435 E CB 2.409 32.096 29.700 -0.022 0.000 1.232 435 E HN 0.086 nan 8.360 nan 0.000 0.442 436 V N 2.311 122.212 119.914 -0.022 0.000 2.529 436 V HA -0.013 4.107 4.120 0.000 0.000 0.292 436 V C 1.265 177.356 176.094 -0.005 0.000 1.028 436 V CA 1.111 63.403 62.300 -0.013 0.000 1.074 436 V CB 0.761 32.571 31.823 -0.023 0.000 0.958 436 V HN 0.967 nan 8.190 nan 0.000 0.481 437 T N 0.121 114.677 114.554 0.003 0.000 2.969 437 T HA 0.244 4.594 4.350 0.000 0.000 0.250 437 T C 0.104 174.813 174.700 0.015 0.000 1.021 437 T CA -0.059 62.045 62.100 0.008 0.000 1.003 437 T CB 0.247 69.118 68.868 0.005 0.000 1.040 437 T HN 0.619 nan 8.240 nan 0.000 0.492 438 D N 0.224 120.634 120.400 0.016 0.000 2.947 438 D HA 0.603 5.243 4.640 0.000 0.000 0.224 438 D C -1.570 174.743 176.300 0.022 0.000 1.230 438 D CA -0.459 53.553 54.000 0.019 0.000 0.871 438 D CB 2.267 43.077 40.800 0.015 0.000 1.671 438 D HN 0.142 nan 8.370 nan 0.000 0.507 439 L N 1.806 123.045 121.223 0.027 0.000 2.343 439 L HA 0.601 4.941 4.340 0.000 0.000 0.278 439 L C -0.941 175.941 176.870 0.020 0.000 0.996 439 L CA -0.955 53.901 54.840 0.027 0.000 0.831 439 L CB 1.746 43.831 42.059 0.043 0.000 1.232 439 L HN 0.215 nan 8.230 nan 0.000 0.413 440 V N 3.711 123.634 119.914 0.015 0.000 2.315 440 V HA 0.288 4.408 4.120 0.000 0.000 0.265 440 V C -2.211 173.888 176.094 0.009 0.000 1.019 440 V CA -1.394 60.913 62.300 0.011 0.000 0.824 440 V CB 0.758 32.587 31.823 0.010 0.000 1.072 440 V HN 0.535 nan 8.190 nan 0.000 0.448 441 P HA 0.301 nan 4.420 nan 0.000 0.279 441 P C 0.873 178.175 177.300 0.004 0.000 1.239 441 P CA -0.245 62.858 63.100 0.006 0.000 0.789 441 P CB 1.831 33.534 31.700 0.005 0.000 0.933 442 L N 1.810 123.035 121.223 0.003 0.000 2.376 442 L HA -0.101 4.239 4.340 0.000 0.000 0.219 442 L C 1.620 178.491 176.870 0.002 0.000 1.133 442 L CA 1.173 56.015 54.840 0.003 0.000 0.816 442 L CB -0.810 41.251 42.059 0.003 0.000 0.933 442 L HN 0.470 nan 8.230 nan 0.000 0.449 443 N N -0.626 118.074 118.700 0.001 0.000 2.254 443 N HA 0.049 4.789 4.740 0.000 0.000 0.190 443 N C 1.285 176.794 175.510 -0.000 0.000 1.107 443 N CA 0.826 53.876 53.050 0.000 0.000 0.869 443 N CB 0.631 39.118 38.487 -0.000 0.000 0.983 443 N HN 0.152 nan 8.380 nan 0.000 0.487 444 G N -0.121 108.680 108.800 0.000 0.000 2.213 444 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 444 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 444 G C -0.527 174.371 174.900 -0.003 0.000 0.991 444 G CA 0.178 45.278 45.100 -0.001 0.000 0.629 444 G HN 0.508 nan 8.290 nan 0.000 0.517 445 D N 1.233 121.632 120.400 -0.002 0.000 2.453 445 D HA 0.359 4.999 4.640 0.000 0.000 0.223 445 D C 1.486 177.787 176.300 0.002 0.000 1.183 445 D CA -0.143 53.856 54.000 -0.002 0.000 0.933 445 D CB 0.253 41.052 40.800 -0.002 0.000 1.038 445 D HN 0.544 nan 8.370 nan 0.000 0.513 446 E N 2.312 122.513 120.200 0.001 0.000 2.106 446 E HA -0.151 4.200 4.350 0.000 0.000 0.192 446 E C 1.733 178.348 176.600 0.024 0.000 0.984 446 E CA 0.435 56.843 56.400 0.013 0.000 0.806 446 E CB 0.371 30.077 29.700 0.010 0.000 0.750 446 E HN 0.390 nan 8.360 nan 0.000 0.458 447 R N 0.878 121.385 120.500 0.012 0.000 2.075 447 R HA -0.173 4.167 4.340 0.000 0.000 0.232 447 R C 2.191 178.506 176.300 0.024 0.000 1.126 447 R CA 1.405 57.520 56.100 0.024 0.000 0.963 447 R CB 0.050 30.352 30.300 0.003 0.000 0.858 447 R HN -0.009 nan 8.270 nan 0.000 0.435 448 E N 0.554 120.762 120.200 0.012 0.000 2.047 448 E HA -0.187 4.163 4.350 0.000 0.000 0.191 448 E C 1.812 178.417 176.600 0.008 0.000 0.987 448 E CA 0.971 57.376 56.400 0.008 0.000 0.799 448 E CB -0.283 29.419 29.700 0.003 0.000 0.752 448 E HN 0.209 nan 8.360 nan 0.000 0.449 449 L N 0.314 121.543 121.223 0.010 0.000 2.013 449 L HA -0.163 4.177 4.340 0.000 0.000 0.212 449 L C 2.280 179.157 176.870 0.011 0.000 1.073 449 L CA 1.773 56.618 54.840 0.008 0.000 0.753 449 L CB -0.586 41.479 42.059 0.010 0.000 0.890 449 L HN 0.316 nan 8.230 nan 0.000 0.432 450 L N -0.766 120.473 121.223 0.025 0.000 2.056 450 L HA -0.220 4.120 4.340 0.000 0.000 0.207 450 L C 2.851 179.732 176.870 0.019 0.000 1.078 450 L CA 1.593 56.450 54.840 0.029 0.000 0.749 450 L CB -0.372 41.726 42.059 0.066 0.000 0.901 450 L HN 0.405 nan 8.230 nan 0.000 0.433 451 R N 0.194 120.706 120.500 0.020 0.000 2.080 451 R HA -0.209 4.131 4.340 0.000 0.000 0.236 451 R C 2.305 178.605 176.300 0.001 0.000 1.137 451 R CA 1.628 57.736 56.100 0.012 0.000 0.943 451 R CB -0.350 29.958 30.300 0.012 0.000 0.846 451 R HN 0.327 nan 8.270 nan 0.000 0.431 452 L N 0.384 121.606 121.223 -0.003 0.000 2.012 452 L HA -0.158 4.182 4.340 0.000 0.000 0.210 452 L C 2.826 179.686 176.870 -0.017 0.000 1.073 452 L CA 1.511 56.344 54.840 -0.012 0.000 0.748 452 L CB -0.603 41.447 42.059 -0.015 0.000 0.891 452 L HN 0.361 nan 8.230 nan 0.000 0.431 453 A N -0.140 122.672 122.820 -0.014 0.000 1.902 453 A HA -0.151 4.169 4.320 0.000 0.000 0.217 453 A C 2.508 180.083 177.584 -0.016 0.000 1.181 453 A CA 1.695 53.722 52.037 -0.018 0.000 0.623 453 A CB -0.724 18.269 19.000 -0.013 0.000 0.818 453 A HN 0.412 nan 8.150 nan 0.000 0.443 454 A N -0.177 122.636 122.820 -0.010 0.000 1.933 454 A HA -0.053 4.267 4.320 0.000 0.000 0.218 454 A C 2.090 179.667 177.584 -0.011 0.000 1.175 454 A CA 1.420 53.451 52.037 -0.010 0.000 0.628 454 A CB -0.577 18.418 19.000 -0.007 0.000 0.814 454 A HN 0.495 nan 8.150 nan 0.000 0.444 455 I N -0.255 120.307 120.570 -0.012 0.000 2.163 455 I HA -0.306 3.864 4.170 0.000 0.000 0.243 455 I C 2.926 179.032 176.117 -0.019 0.000 1.085 455 I CA 1.291 62.582 61.300 -0.014 0.000 1.347 455 I CB -0.240 37.752 38.000 -0.014 0.000 1.044 455 I HN 0.352 nan 8.210 nan 0.000 0.408 456 A N -0.318 122.487 122.820 -0.026 0.000 1.968 456 A HA -0.119 4.201 4.320 0.000 0.000 0.217 456 A C 2.063 179.630 177.584 -0.028 0.000 1.169 456 A CA 1.229 53.245 52.037 -0.034 0.000 0.638 456 A CB -0.253 18.716 19.000 -0.051 0.000 0.812 456 A HN 0.347 nan 8.150 nan 0.000 0.446 457 E N -0.672 119.515 120.200 -0.021 0.000 2.479 457 E HA 0.006 4.356 4.350 0.000 0.000 0.193 457 E C 1.784 178.382 176.600 -0.004 0.000 1.049 457 E CA -0.079 56.314 56.400 -0.012 0.000 0.870 457 E CB -0.089 29.607 29.700 -0.008 0.000 0.944 457 E HN 0.630 nan 8.360 nan 0.000 0.492 458 R N 1.589 122.085 120.500 -0.006 0.000 2.103 458 R HA -0.149 4.191 4.340 0.000 0.000 0.242 458 R C 1.954 178.254 176.300 0.000 0.000 1.142 458 R CA 1.765 57.862 56.100 -0.004 0.000 0.960 458 R CB 0.102 30.399 30.300 -0.005 0.000 0.858 458 R HN 0.088 nan 8.270 nan 0.000 0.439 459 R N -0.828 119.673 120.500 0.001 0.000 2.334 459 R HA 0.194 4.534 4.340 0.000 0.000 0.216 459 R C 0.557 176.864 176.300 0.011 0.000 0.905 459 R CA 0.027 56.130 56.100 0.005 0.000 1.064 459 R CB 0.323 30.625 30.300 0.004 0.000 1.046 459 R HN -0.087 nan 8.270 nan 0.000 0.508 460 S N 1.197 116.907 115.700 0.016 0.000 2.584 460 S HA 0.074 4.544 4.470 0.000 0.000 0.273 460 S C 0.457 175.082 174.600 0.043 0.000 1.311 460 S CA -0.578 57.641 58.200 0.032 0.000 1.034 460 S CB 1.234 64.454 63.200 0.034 0.000 0.939 460 S HN 0.352 nan 8.310 nan 0.000 0.513 461 E N 1.573 121.805 120.200 0.053 0.000 2.463 461 E HA 0.046 4.396 4.350 0.000 0.000 0.193 461 E C 0.042 176.671 176.600 0.047 0.000 1.041 461 E CA -0.131 56.292 56.400 0.039 0.000 0.879 461 E CB 0.103 29.817 29.700 0.023 0.000 0.997 461 E HN 0.632 nan 8.360 nan 0.000 0.478 462 H N 1.107 120.170 119.070 -0.011 0.000 2.732 462 H HA 0.028 4.585 4.556 0.000 0.000 0.351 462 H C -1.700 173.619 175.328 -0.015 0.000 1.090 462 H CA -1.631 54.410 56.048 -0.013 0.000 1.431 462 H CB 1.447 31.201 29.762 -0.014 0.000 1.447 462 H HN -0.139 nan 8.280 nan 0.000 0.582 463 P HA -0.205 nan 4.420 nan 0.000 0.216 463 P C 1.596 178.915 177.300 0.033 0.000 1.154 463 P CA 1.494 64.512 63.100 -0.137 0.000 0.865 463 P CB 0.171 31.730 31.700 -0.235 0.000 0.789 464 I N -0.909 119.802 120.570 0.235 0.000 2.179 464 I HA -0.273 3.897 4.170 0.000 0.000 0.242 464 I C 2.400 178.575 176.117 0.098 0.000 1.088 464 I CA 1.629 63.034 61.300 0.174 0.000 1.357 464 I CB -0.957 37.152 38.000 0.180 0.000 1.051 464 I HN -0.083 nan 8.210 nan 0.000 0.409 465 A N 0.375 123.268 122.820 0.121 0.000 1.858 465 A HA -0.285 4.035 4.320 0.000 0.000 0.216 465 A C 2.354 179.956 177.584 0.029 0.000 1.190 465 A CA 2.034 54.105 52.037 0.058 0.000 0.617 465 A CB -0.779 18.261 19.000 0.067 0.000 0.827 465 A HN 0.513 nan 8.150 nan 0.000 0.443 466 E N -0.067 120.149 120.200 0.027 0.000 2.070 466 E HA -0.213 4.137 4.350 0.000 0.000 0.197 466 E C 2.160 178.755 176.600 -0.008 0.000 1.004 466 E CA 1.377 57.778 56.400 0.001 0.000 0.805 466 E CB -0.297 29.397 29.700 -0.011 0.000 0.744 466 E HN 0.523 nan 8.360 nan 0.000 0.451 467 A N 1.042 123.859 122.820 -0.005 0.000 1.877 467 A HA -0.164 4.156 4.320 0.000 0.000 0.216 467 A C 2.212 179.781 177.584 -0.025 0.000 1.186 467 A CA 1.553 53.580 52.037 -0.016 0.000 0.620 467 A CB -0.652 18.343 19.000 -0.008 0.000 0.822 467 A HN 0.354 nan 8.150 nan 0.000 0.443 468 I N -0.490 120.072 120.570 -0.013 0.000 2.226 468 I HA -0.202 3.968 4.170 0.000 0.000 0.245 468 I C 2.334 178.433 176.117 -0.030 0.000 1.100 468 I CA 1.058 62.346 61.300 -0.020 0.000 1.374 468 I CB -0.340 37.654 38.000 -0.008 0.000 1.057 468 I HN 0.151 nan 8.210 nan 0.000 0.413 469 V N 1.053 120.954 119.914 -0.021 0.000 2.295 469 V HA -0.305 3.815 4.120 0.000 0.000 0.246 469 V C 2.554 178.626 176.094 -0.037 0.000 1.049 469 V CA 1.931 64.217 62.300 -0.023 0.000 1.024 469 V CB -0.727 31.089 31.823 -0.013 0.000 0.648 469 V HN 0.424 nan 8.190 nan 0.000 0.447 470 K N 0.400 120.776 120.400 -0.041 0.000 2.074 470 K HA -0.313 4.007 4.320 0.000 0.000 0.209 470 K C 2.259 178.804 176.600 -0.092 0.000 1.048 470 K CA 2.159 58.414 56.287 -0.053 0.000 0.926 470 K CB -0.137 32.335 32.500 -0.046 0.000 0.713 470 K HN 0.271 nan 8.250 nan 0.000 0.444 471 K N 0.694 121.024 120.400 -0.116 0.000 2.025 471 K HA -0.040 4.280 4.320 0.000 0.000 0.207 471 K C 1.784 178.221 176.600 -0.271 0.000 1.049 471 K CA 1.640 57.794 56.287 -0.221 0.000 0.933 471 K CB -0.552 31.839 32.500 -0.181 0.000 0.714 471 K HN 0.247 nan 8.250 nan 0.000 0.438 472 A N 0.545 123.289 122.820 -0.127 0.000 1.972 472 A HA -0.085 4.235 4.320 0.000 0.000 0.219 472 A C 2.238 179.801 177.584 -0.034 0.000 1.169 472 A CA 1.495 53.499 52.037 -0.055 0.000 0.635 472 A CB -0.617 18.373 19.000 -0.017 0.000 0.810 472 A HN 0.329 nan 8.150 nan 0.000 0.446 473 L N -1.066 120.128 121.223 -0.048 0.000 2.109 473 L HA -0.153 4.187 4.340 0.000 0.000 0.207 473 L C 2.496 179.350 176.870 -0.026 0.000 1.086 473 L CA 1.369 56.193 54.840 -0.026 0.000 0.760 473 L CB -0.448 41.595 42.059 -0.026 0.000 0.910 473 L HN 0.447 nan 8.230 nan 0.000 0.437 474 E N -0.767 119.385 120.200 -0.080 0.000 2.204 474 E HA -0.199 4.151 4.350 0.000 0.000 0.195 474 E C 1.315 177.934 176.600 0.033 0.000 0.990 474 E CA 0.956 57.313 56.400 -0.073 0.000 0.821 474 E CB 0.018 29.623 29.700 -0.159 0.000 0.750 474 E HN 0.644 nan 8.360 nan 0.000 0.477 475 H N -1.370 117.698 119.070 -0.002 0.000 2.529 475 H HA 0.213 4.769 4.556 0.000 0.000 0.277 475 H C 0.770 176.097 175.328 -0.002 0.000 1.004 475 H CA -0.204 55.842 56.048 -0.002 0.000 1.167 475 H CB 0.871 30.631 29.762 -0.002 0.000 1.445 475 H HN 0.205 nan 8.280 nan 0.000 0.554 476 G N 1.963 110.821 108.800 0.097 0.000 2.305 476 G HA2 -0.306 3.654 3.960 0.000 0.000 0.287 476 G HA3 -0.306 3.654 3.960 0.000 0.000 0.287 476 G C 0.031 174.958 174.900 0.046 0.000 1.036 476 G CA 0.029 45.161 45.100 0.053 0.000 0.887 476 G HN 0.397 nan 8.290 nan 0.000 0.505 477 I N 0.517 121.116 120.570 0.049 0.000 2.396 477 I HA 0.146 4.316 4.170 0.000 0.000 0.289 477 I C 0.851 176.980 176.117 0.020 0.000 1.056 477 I CA -0.211 61.112 61.300 0.037 0.000 1.365 477 I CB 0.679 38.706 38.000 0.044 0.000 1.407 477 I HN 0.204 nan 8.210 nan 0.000 0.509 478 E N 6.596 126.805 120.200 0.015 0.000 2.299 478 E HA 0.084 4.434 4.350 0.000 0.000 0.272 478 E C 0.491 177.095 176.600 0.007 0.000 1.043 478 E CA -0.058 56.348 56.400 0.009 0.000 0.895 478 E CB 0.942 30.646 29.700 0.007 0.000 1.011 478 E HN 0.600 nan 8.360 nan 0.000 0.432 479 L N 2.792 124.018 121.223 0.004 0.000 2.529 479 L HA 0.161 4.501 4.340 0.000 0.000 0.223 479 L C 1.221 178.091 176.870 -0.000 0.000 1.113 479 L CA 0.305 55.145 54.840 0.001 0.000 0.861 479 L CB -0.522 41.537 42.059 -0.001 0.000 1.012 479 L HN 0.861 nan 8.230 nan 0.000 0.461 480 G N 1.543 110.344 108.800 0.001 0.000 2.598 480 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 480 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 480 G C -0.208 174.692 174.900 -0.001 0.000 1.302 480 G CA -0.123 44.977 45.100 -0.000 0.000 0.903 480 G HN 0.353 nan 8.290 nan 0.000 0.575 481 E N 1.162 121.362 120.200 -0.001 0.000 2.338 481 E HA 0.436 4.786 4.350 0.000 0.000 0.272 481 E C -2.467 174.132 176.600 -0.002 0.000 1.029 481 E CA -1.483 54.917 56.400 -0.001 0.000 0.872 481 E CB 0.261 29.961 29.700 -0.001 0.000 1.015 481 E HN 0.328 nan 8.360 nan 0.000 0.417 482 P HA 0.061 nan 4.420 nan 0.000 0.264 482 P C -0.505 176.794 177.300 -0.003 0.000 1.193 482 P CA 0.388 63.487 63.100 -0.002 0.000 0.763 482 P CB 0.515 32.215 31.700 -0.001 0.000 0.810 483 E N 1.453 121.650 120.200 -0.005 0.000 2.227 483 E HA 0.242 4.592 4.350 0.000 0.000 0.268 483 E C -0.232 176.365 176.600 -0.005 0.000 0.990 483 E CA -1.146 55.250 56.400 -0.006 0.000 0.856 483 E CB 1.032 30.726 29.700 -0.010 0.000 1.159 483 E HN 0.138 nan 8.360 nan 0.000 0.401 484 K N 1.576 121.974 120.400 -0.003 0.000 2.383 484 K HA 0.128 4.448 4.320 0.000 0.000 0.286 484 K C -1.322 175.276 176.600 -0.004 0.000 1.051 484 K CA 0.068 56.355 56.287 -0.001 0.000 0.974 484 K CB 0.209 32.711 32.500 0.004 0.000 0.968 484 K HN 0.160 nan 8.250 nan 0.000 0.475 485 V N 4.048 123.960 119.914 -0.003 0.000 2.769 485 V HA 0.431 4.551 4.120 0.000 0.000 0.312 485 V C -0.377 175.718 176.094 0.001 0.000 1.061 485 V CA -0.898 61.397 62.300 -0.009 0.000 0.931 485 V CB 1.737 33.551 31.823 -0.014 0.000 1.010 485 V HN 0.850 nan 8.190 nan 0.000 0.433 486 E N 1.906 122.108 120.200 0.003 0.000 2.212 486 E HA 0.647 4.997 4.350 0.000 0.000 0.268 486 E C -1.758 174.850 176.600 0.012 0.000 0.902 486 E CA -0.524 55.888 56.400 0.019 0.000 0.779 486 E CB 2.421 32.147 29.700 0.044 0.000 1.172 486 E HN 0.457 nan 8.360 nan 0.000 0.409 487 V N 5.106 125.030 119.914 0.016 0.000 2.472 487 V HA 0.389 4.509 4.120 0.000 0.000 0.290 487 V C 0.059 176.168 176.094 0.024 0.000 1.037 487 V CA -0.553 61.751 62.300 0.006 0.000 0.908 487 V CB 1.345 33.169 31.823 0.001 0.000 0.985 487 V HN 0.577 nan 8.190 nan 0.000 0.454 488 I N 3.977 124.561 120.570 0.024 0.000 2.354 488 I HA 0.512 4.682 4.170 0.000 0.000 0.286 488 I C 0.746 176.867 176.117 0.007 0.000 1.007 488 I CA -0.543 60.780 61.300 0.038 0.000 1.167 488 I CB 1.543 39.593 38.000 0.083 0.000 1.320 488 I HN 0.712 nan 8.210 nan 0.000 0.458 489 A N 4.641 127.464 122.820 0.004 0.000 2.567 489 A HA 0.378 4.698 4.320 0.000 0.000 0.240 489 A C 1.401 178.966 177.584 -0.032 0.000 1.053 489 A CA 0.803 52.827 52.037 -0.023 0.000 0.755 489 A CB -0.363 18.621 19.000 -0.027 0.000 0.978 489 A HN 1.289 nan 8.150 nan 0.000 0.507 490 G N 1.707 110.476 108.800 -0.052 0.000 2.155 490 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 490 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 490 G C 0.379 175.257 174.900 -0.037 0.000 0.983 490 G CA 1.047 46.118 45.100 -0.047 0.000 0.676 490 G HN 0.853 nan 8.290 nan 0.000 0.528 491 E N -1.850 118.326 120.200 -0.040 0.000 3.203 491 E HA 0.468 4.818 4.350 0.000 0.000 0.200 491 E C 1.226 177.799 176.600 -0.045 0.000 1.089 491 E CA 0.372 56.761 56.400 -0.019 0.000 1.430 491 E CB 1.058 30.773 29.700 0.026 0.000 1.328 491 E HN 1.176 nan 8.360 nan 0.000 0.580 492 G N 0.809 109.573 108.800 -0.061 0.000 2.373 492 G HA2 0.203 4.163 3.960 0.000 0.000 0.250 492 G HA3 0.203 4.163 3.960 0.000 0.000 0.250 492 G C -1.512 173.344 174.900 -0.073 0.000 1.304 492 G CA -0.370 44.674 45.100 -0.093 0.000 0.948 492 G HN 0.368 nan 8.290 nan 0.000 0.474 493 V N -2.043 117.822 119.914 -0.082 0.000 2.715 493 V HA 0.917 5.037 4.120 0.000 0.000 0.310 493 V C -0.286 175.743 176.094 -0.108 0.000 1.054 493 V CA -1.057 61.199 62.300 -0.073 0.000 0.928 493 V CB 1.547 33.332 31.823 -0.063 0.000 1.007 493 V HN 1.139 nan 8.190 nan 0.000 0.437 494 V N 3.133 122.987 119.914 -0.101 0.000 2.531 494 V HA 0.931 5.051 4.120 0.000 0.000 0.301 494 V C 0.384 176.416 176.094 -0.103 0.000 1.034 494 V CA 0.312 62.511 62.300 -0.168 0.000 0.865 494 V CB 1.051 32.775 31.823 -0.165 0.000 0.995 494 V HN 1.488 nan 8.190 nan 0.000 0.424 495 A N 2.781 125.532 122.820 -0.115 0.000 2.486 495 A HA 0.787 5.107 4.320 0.000 0.000 0.289 495 A C -0.896 176.645 177.584 -0.071 0.000 1.176 495 A CA -0.779 51.217 52.037 -0.069 0.000 0.757 495 A CB 0.966 19.934 19.000 -0.054 0.000 1.337 495 A HN 0.719 nan 8.150 nan 0.000 0.423 496 D N 1.088 121.464 120.400 -0.040 0.000 2.419 496 D HA 0.378 5.018 4.640 0.000 0.000 0.281 496 D C 1.283 177.560 176.300 -0.038 0.000 1.398 496 D CA 2.184 56.167 54.000 -0.029 0.000 1.047 496 D CB -0.246 40.546 40.800 -0.014 0.000 1.115 496 D HN 1.285 nan 8.370 nan 0.000 0.540 497 G N 1.835 110.604 108.800 -0.051 0.000 2.253 497 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 497 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 497 G C 0.317 175.170 174.900 -0.079 0.000 0.998 497 G CA -0.114 44.954 45.100 -0.053 0.000 0.621 497 G HN 0.486 nan 8.290 nan 0.000 0.524 498 I N 1.252 121.765 120.570 -0.094 0.000 2.339 498 I HA 0.649 4.819 4.170 0.000 0.000 0.290 498 I C -0.297 175.727 176.117 -0.155 0.000 0.994 498 I CA -1.003 60.237 61.300 -0.101 0.000 1.191 498 I CB 1.658 39.616 38.000 -0.069 0.000 1.343 498 I HN -0.052 nan 8.210 nan 0.000 0.458 499 L N 7.561 128.685 121.223 -0.165 0.000 2.322 499 L HA 0.651 4.991 4.340 0.000 0.000 0.281 499 L C -0.454 176.345 176.870 -0.118 0.000 1.014 499 L CA -0.595 54.126 54.840 -0.199 0.000 0.815 499 L CB 1.953 43.860 42.059 -0.252 0.000 1.247 499 L HN 0.284 nan 8.230 nan 0.000 0.421 500 V N 2.881 122.731 119.914 -0.105 0.000 2.447 500 V HA 0.973 5.093 4.120 0.000 0.000 0.292 500 V C 0.220 176.271 176.094 -0.071 0.000 1.021 500 V CA -0.170 62.087 62.300 -0.072 0.000 0.850 500 V CB 1.015 32.803 31.823 -0.059 0.000 1.005 500 V HN 0.935 nan 8.190 nan 0.000 0.426 501 G N 4.297 113.065 108.800 -0.054 0.000 2.335 501 G HA2 0.323 4.283 3.960 0.000 0.000 0.291 501 G HA3 0.323 4.283 3.960 0.000 0.000 0.291 501 G C -1.263 173.623 174.900 -0.024 0.000 1.261 501 G CA -0.439 44.632 45.100 -0.049 0.000 0.871 501 G HN 0.783 nan 8.290 nan 0.000 0.491 502 N N -0.169 118.521 118.700 -0.016 0.000 2.364 502 N HA 0.302 5.042 4.740 0.000 0.000 0.264 502 N C 0.993 176.514 175.510 0.018 0.000 1.263 502 N CA -0.265 52.785 53.050 0.001 0.000 0.959 502 N CB 0.768 39.255 38.487 0.001 0.000 1.204 502 N HN 0.577 nan 8.380 nan 0.000 0.550 503 K N -0.569 119.846 120.400 0.026 0.000 2.211 503 K HA -0.062 4.258 4.320 0.000 0.000 0.204 503 K C 1.766 178.392 176.600 0.043 0.000 1.047 503 K CA 1.129 57.436 56.287 0.034 0.000 0.935 503 K CB -0.098 32.423 32.500 0.036 0.000 0.728 503 K HN 0.410 nan 8.250 nan 0.000 0.452 504 R N 0.320 120.845 120.500 0.041 0.000 2.115 504 R HA -0.109 4.231 4.340 0.000 0.000 0.230 504 R C 2.275 178.618 176.300 0.071 0.000 1.111 504 R CA 0.807 56.935 56.100 0.047 0.000 0.976 504 R CB -0.283 30.039 30.300 0.036 0.000 0.870 504 R HN 0.107 nan 8.270 nan 0.000 0.445 505 L N 0.572 121.841 121.223 0.078 0.000 2.056 505 L HA -0.136 4.204 4.340 0.000 0.000 0.207 505 L C 2.109 179.096 176.870 0.194 0.000 1.078 505 L CA 1.680 56.603 54.840 0.137 0.000 0.749 505 L CB -0.227 41.873 42.059 0.068 0.000 0.901 505 L HN 0.085 nan 8.230 nan 0.000 0.433 506 M N -0.646 119.020 119.600 0.110 0.000 2.108 506 M HA -0.234 4.246 4.480 0.000 0.000 0.261 506 M C 2.225 178.601 176.300 0.126 0.000 1.066 506 M CA 1.758 57.122 55.300 0.106 0.000 1.107 506 M CB -1.383 31.251 32.600 0.056 0.000 1.356 506 M HN 0.466 nan 8.290 nan 0.000 0.406 507 E N 0.505 120.760 120.200 0.092 0.000 2.051 507 E HA -0.231 4.120 4.350 0.000 0.000 0.192 507 E C 1.422 178.051 176.600 0.049 0.000 0.991 507 E CA 1.512 57.949 56.400 0.062 0.000 0.799 507 E CB 0.060 29.783 29.700 0.039 0.000 0.748 507 E HN 0.328 nan 8.360 nan 0.000 0.449 508 D N -0.511 119.925 120.400 0.060 0.000 2.172 508 D HA -0.181 4.459 4.640 0.000 0.000 0.196 508 D C 0.831 176.974 176.300 -0.261 0.000 0.999 508 D CA 1.154 55.105 54.000 -0.080 0.000 0.856 508 D CB -0.096 40.686 40.800 -0.031 0.000 0.934 508 D HN 0.263 nan 8.370 nan 0.000 0.453 509 F N -1.279 118.671 119.950 -0.000 0.000 2.654 509 F HA 0.333 4.860 4.527 0.000 0.000 0.303 509 F C 1.578 177.379 175.800 0.001 0.000 1.099 509 F CA 0.010 58.010 58.000 -0.000 0.000 1.270 509 F CB 0.583 39.582 39.000 -0.001 0.000 1.024 509 F HN -0.073 nan 8.300 nan 0.000 0.548 510 G N 1.411 110.281 108.800 0.116 0.000 2.305 510 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 510 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 510 G C -0.075 174.872 174.900 0.077 0.000 1.036 510 G CA 0.167 45.309 45.100 0.071 0.000 0.887 510 G HN 0.167 nan 8.290 nan 0.000 0.505 511 V N 0.519 120.488 119.914 0.092 0.000 2.461 511 V HA 0.636 4.756 4.120 0.000 0.000 0.275 511 V C 1.026 177.147 176.094 0.045 0.000 1.047 511 V CA -0.257 62.081 62.300 0.063 0.000 0.955 511 V CB 1.256 33.112 31.823 0.056 0.000 0.988 511 V HN 1.039 nan 8.190 nan 0.000 0.471 512 A N 5.390 128.230 122.820 0.033 0.000 2.401 512 A HA 0.598 4.918 4.320 0.000 0.000 0.259 512 A C -0.306 177.291 177.584 0.022 0.000 1.103 512 A CA -0.231 51.822 52.037 0.026 0.000 0.789 512 A CB 0.428 19.440 19.000 0.021 0.000 1.035 512 A HN 0.703 nan 8.150 nan 0.000 0.491 513 V N 3.444 123.371 119.914 0.022 0.000 2.409 513 V HA 0.399 4.519 4.120 0.000 0.000 0.291 513 V C 0.606 176.710 176.094 0.017 0.000 1.020 513 V CA -0.250 62.062 62.300 0.019 0.000 0.848 513 V CB 1.255 33.091 31.823 0.022 0.000 0.990 513 V HN 1.100 nan 8.190 nan 0.000 0.430 514 S N 3.575 119.284 115.700 0.014 0.000 2.614 514 S HA 0.234 4.704 4.470 0.000 0.000 0.265 514 S C 0.988 175.596 174.600 0.013 0.000 1.303 514 S CA -0.513 57.694 58.200 0.013 0.000 1.000 514 S CB 0.721 63.927 63.200 0.011 0.000 0.935 514 S HN 0.615 nan 8.310 nan 0.000 0.551 515 N N 1.486 120.193 118.700 0.012 0.000 2.149 515 N HA -0.116 4.624 4.740 0.000 0.000 0.188 515 N C 1.502 177.019 175.510 0.011 0.000 1.019 515 N CA 1.731 54.788 53.050 0.011 0.000 0.857 515 N CB -0.682 37.811 38.487 0.010 0.000 0.997 515 N HN 0.759 nan 8.380 nan 0.000 0.426 516 E N 0.048 120.254 120.200 0.010 0.000 2.077 516 E HA -0.066 4.284 4.350 0.000 0.000 0.193 516 E C 2.043 178.649 176.600 0.010 0.000 0.989 516 E CA 0.637 57.043 56.400 0.009 0.000 0.800 516 E CB -0.261 29.444 29.700 0.008 0.000 0.746 516 E HN 0.076 nan 8.360 nan 0.000 0.452 517 V N 0.925 120.845 119.914 0.011 0.000 2.358 517 V HA -0.220 3.900 4.120 0.000 0.000 0.246 517 V C 2.334 178.437 176.094 0.014 0.000 1.047 517 V CA 1.879 64.186 62.300 0.012 0.000 1.035 517 V CB -0.415 31.415 31.823 0.012 0.000 0.658 517 V HN 0.218 nan 8.190 nan 0.000 0.452 518 E N 0.753 120.963 120.200 0.016 0.000 2.051 518 E HA -0.207 4.143 4.350 0.000 0.000 0.192 518 E C 2.033 178.644 176.600 0.019 0.000 0.991 518 E CA 1.638 58.049 56.400 0.019 0.000 0.799 518 E CB -0.509 29.203 29.700 0.020 0.000 0.748 518 E HN 0.533 nan 8.360 nan 0.000 0.449 519 L N -0.090 121.143 121.223 0.016 0.000 2.046 519 L HA -0.165 4.175 4.340 0.000 0.000 0.208 519 L C 2.526 179.406 176.870 0.016 0.000 1.077 519 L CA 1.217 56.067 54.840 0.015 0.000 0.747 519 L CB -0.586 41.481 42.059 0.012 0.000 0.896 519 L HN 0.259 nan 8.230 nan 0.000 0.432 520 A N -0.067 122.761 122.820 0.014 0.000 1.930 520 A HA -0.150 4.170 4.320 0.000 0.000 0.217 520 A C 2.234 179.828 177.584 0.016 0.000 1.175 520 A CA 1.282 53.327 52.037 0.014 0.000 0.627 520 A CB -0.592 18.415 19.000 0.012 0.000 0.815 520 A HN 0.342 nan 8.150 nan 0.000 0.443 521 L N -0.755 120.479 121.223 0.018 0.000 1.994 521 L HA -0.224 4.116 4.340 0.000 0.000 0.208 521 L C 2.650 179.536 176.870 0.026 0.000 1.071 521 L CA 1.817 56.670 54.840 0.021 0.000 0.745 521 L CB -0.658 41.415 42.059 0.023 0.000 0.892 521 L HN 0.456 nan 8.230 nan 0.000 0.431 522 E N 0.042 120.259 120.200 0.028 0.000 2.058 522 E HA -0.302 4.048 4.350 0.000 0.000 0.194 522 E C 2.182 178.799 176.600 0.028 0.000 0.997 522 E CA 1.440 57.859 56.400 0.032 0.000 0.801 522 E CB -0.072 29.646 29.700 0.030 0.000 0.746 522 E HN 0.308 nan 8.360 nan 0.000 0.450 523 K N 0.824 121.237 120.400 0.022 0.000 2.044 523 K HA -0.189 4.131 4.320 0.000 0.000 0.210 523 K C 2.158 178.770 176.600 0.019 0.000 1.049 523 K CA 1.197 57.495 56.287 0.019 0.000 0.927 523 K CB -0.093 32.416 32.500 0.015 0.000 0.713 523 K HN 0.068 nan 8.250 nan 0.000 0.443 524 L N 0.672 121.906 121.223 0.019 0.000 2.056 524 L HA -0.168 4.172 4.340 0.000 0.000 0.207 524 L C 2.338 179.221 176.870 0.021 0.000 1.078 524 L CA 1.367 56.218 54.840 0.018 0.000 0.749 524 L CB -0.388 41.681 42.059 0.017 0.000 0.901 524 L HN 0.265 nan 8.230 nan 0.000 0.433 525 E N 0.132 120.349 120.200 0.027 0.000 2.085 525 E HA -0.240 4.110 4.350 0.000 0.000 0.194 525 E C 2.276 178.898 176.600 0.036 0.000 0.994 525 E CA 1.103 57.523 56.400 0.034 0.000 0.801 525 E CB -0.096 29.631 29.700 0.046 0.000 0.743 525 E HN 0.411 nan 8.360 nan 0.000 0.453 526 R N 0.765 121.285 120.500 0.035 0.000 2.237 526 R HA -0.090 4.250 4.340 0.000 0.000 0.219 526 R C 1.287 177.602 176.300 0.025 0.000 1.080 526 R CA 0.745 56.865 56.100 0.033 0.000 0.995 526 R CB 0.003 30.320 30.300 0.029 0.000 0.875 526 R HN 0.221 nan 8.270 nan 0.000 0.462 527 E N 0.221 120.433 120.200 0.020 0.000 2.445 527 E HA 0.143 4.493 4.350 0.000 0.000 0.189 527 E C -0.012 176.595 176.600 0.013 0.000 1.069 527 E CA 0.243 56.652 56.400 0.015 0.000 0.871 527 E CB 0.575 30.282 29.700 0.012 0.000 0.991 527 E HN 0.296 nan 8.360 nan 0.000 0.481 528 A N 1.399 124.229 122.820 0.017 0.000 2.876 528 A HA -0.252 4.068 4.320 0.000 0.000 0.287 528 A C -0.239 177.350 177.584 0.009 0.000 1.455 528 A CA 1.053 53.098 52.037 0.013 0.000 0.744 528 A CB -1.804 17.200 19.000 0.007 0.000 1.041 528 A HN 0.220 nan 8.150 nan 0.000 0.500 529 K N -0.544 119.864 120.400 0.013 0.000 2.340 529 K HA 0.685 5.005 4.320 0.000 0.000 0.244 529 K C -0.286 176.322 176.600 0.014 0.000 0.973 529 K CA -0.559 55.735 56.287 0.011 0.000 0.828 529 K CB 1.663 34.170 32.500 0.011 0.000 1.226 529 K HN 0.236 nan 8.250 nan 0.000 0.437 530 T N 1.386 115.948 114.554 0.013 0.000 2.733 530 T HA 0.420 4.770 4.350 0.000 0.000 0.294 530 T C -0.742 173.967 174.700 0.016 0.000 0.956 530 T CA -0.568 61.542 62.100 0.017 0.000 0.987 530 T CB 0.938 69.821 68.868 0.026 0.000 0.920 530 T HN 0.590 nan 8.240 nan 0.000 0.470 531 A N 3.602 126.431 122.820 0.015 0.000 2.287 531 A HA 0.749 5.069 4.320 0.000 0.000 0.317 531 A C 0.144 177.733 177.584 0.009 0.000 1.220 531 A CA -0.744 51.301 52.037 0.013 0.000 0.835 531 A CB 0.464 19.474 19.000 0.016 0.000 1.180 531 A HN 0.824 nan 8.150 nan 0.000 0.500 532 V N 0.890 120.806 119.914 0.003 0.000 2.815 532 V HA 0.776 4.896 4.120 0.000 0.000 0.314 532 V C -0.301 175.790 176.094 -0.005 0.000 1.064 532 V CA -0.936 61.361 62.300 -0.005 0.000 0.952 532 V CB 1.367 33.180 31.823 -0.016 0.000 1.020 532 V HN 0.650 nan 8.190 nan 0.000 0.439 533 I N 2.628 123.192 120.570 -0.009 0.000 2.385 533 I HA 0.509 4.679 4.170 0.000 0.000 0.294 533 I C -0.462 175.642 176.117 -0.020 0.000 0.988 533 I CA -0.769 60.526 61.300 -0.009 0.000 1.265 533 I CB 1.828 39.827 38.000 -0.003 0.000 1.388 533 I HN 0.419 nan 8.210 nan 0.000 0.480 534 V N 5.669 125.572 119.914 -0.019 0.000 2.357 534 V HA 0.665 4.785 4.120 0.000 0.000 0.284 534 V C 0.204 176.281 176.094 -0.029 0.000 1.018 534 V CA -0.456 61.827 62.300 -0.028 0.000 0.841 534 V CB 1.266 33.076 31.823 -0.021 0.000 0.991 534 V HN 0.844 nan 8.190 nan 0.000 0.437 535 A N 5.425 128.218 122.820 -0.045 0.000 2.342 535 A HA 0.883 5.203 4.320 0.000 0.000 0.323 535 A C -0.323 177.231 177.584 -0.050 0.000 1.125 535 A CA -0.808 51.205 52.037 -0.041 0.000 0.785 535 A CB 1.195 20.169 19.000 -0.043 0.000 1.221 535 A HN 0.819 nan 8.150 nan 0.000 0.463 536 R N 1.919 122.398 120.500 -0.034 0.000 2.480 536 R HA 0.429 4.769 4.340 0.000 0.000 0.306 536 R C -0.431 175.856 176.300 -0.022 0.000 0.958 536 R CA -0.237 55.844 56.100 -0.032 0.000 0.861 536 R CB 0.237 30.523 30.300 -0.023 0.000 1.171 536 R HN 0.959 nan 8.270 nan 0.000 0.445 537 N N 2.954 121.639 118.700 -0.024 0.000 2.708 537 N HA -0.244 4.496 4.740 0.000 0.000 0.249 537 N C 0.380 175.892 175.510 0.002 0.000 1.097 537 N CA 0.665 53.710 53.050 -0.009 0.000 0.710 537 N CB -0.662 37.823 38.487 -0.004 0.000 1.032 537 N HN 1.064 nan 8.380 nan 0.000 0.551 538 G N -1.191 107.609 108.800 -0.000 0.000 2.157 538 G HA2 -0.343 3.618 3.960 0.000 0.000 0.248 538 G HA3 -0.343 3.618 3.960 0.000 0.000 0.248 538 G C 0.022 174.930 174.900 0.014 0.000 0.979 538 G CA 0.459 45.570 45.100 0.019 0.000 0.650 538 G HN 0.399 nan 8.290 nan 0.000 0.529 539 R N -0.447 120.055 120.500 0.003 0.000 2.534 539 R HA 0.610 4.950 4.340 0.000 0.000 0.301 539 R C 0.280 176.578 176.300 -0.003 0.000 0.961 539 R CA -0.591 55.510 56.100 0.003 0.000 0.871 539 R CB 1.922 32.224 30.300 0.003 0.000 1.170 539 R HN 0.152 nan 8.270 nan 0.000 0.446 540 V N 4.532 124.446 119.914 0.001 0.000 2.493 540 V HA -0.040 4.080 4.120 0.000 0.000 0.292 540 V C 1.009 177.101 176.094 -0.003 0.000 1.016 540 V CA 0.579 62.878 62.300 -0.002 0.000 1.097 540 V CB 0.806 32.631 31.823 0.003 0.000 0.947 540 V HN 0.761 nan 8.190 nan 0.000 0.479 541 E N 3.231 123.427 120.200 -0.006 0.000 2.140 541 E HA 0.244 4.594 4.350 0.000 0.000 0.191 541 E C 0.945 177.544 176.600 -0.001 0.000 0.973 541 E CA 1.026 57.423 56.400 -0.005 0.000 0.829 541 E CB 0.680 30.375 29.700 -0.008 0.000 0.781 541 E HN 0.910 nan 8.360 nan 0.000 0.466 542 G N 0.098 108.897 108.800 -0.002 0.000 2.323 542 G HA2 0.378 4.338 3.960 0.000 0.000 0.291 542 G HA3 0.378 4.338 3.960 0.000 0.000 0.291 542 G C -1.581 173.320 174.900 0.001 0.000 1.278 542 G CA -0.887 44.214 45.100 0.002 0.000 0.860 542 G HN -0.009 nan 8.290 nan 0.000 0.504 543 I N 0.527 121.100 120.570 0.005 0.000 2.509 543 I HA 0.555 4.725 4.170 0.000 0.000 0.293 543 I C -0.569 175.552 176.117 0.007 0.000 1.020 543 I CA -0.798 60.506 61.300 0.005 0.000 1.088 543 I CB 2.174 40.179 38.000 0.008 0.000 1.267 543 I HN 0.283 nan 8.210 nan 0.000 0.430 544 I N 4.793 125.367 120.570 0.005 0.000 2.436 544 I HA 0.603 4.773 4.170 0.000 0.000 0.289 544 I C -0.109 176.013 176.117 0.008 0.000 1.010 544 I CA -0.575 60.729 61.300 0.008 0.000 1.098 544 I CB 1.999 40.002 38.000 0.005 0.000 1.266 544 I HN 0.593 nan 8.210 nan 0.000 0.434 545 A N 6.359 129.185 122.820 0.010 0.000 2.317 545 A HA 0.853 5.173 4.320 0.000 0.000 0.327 545 A C -0.746 176.844 177.584 0.009 0.000 1.178 545 A CA -0.481 51.562 52.037 0.011 0.000 0.817 545 A CB 1.343 20.350 19.000 0.012 0.000 1.189 545 A HN 0.452 nan 8.150 nan 0.000 0.489 546 V N 1.016 120.936 119.914 0.010 0.000 2.823 546 V HA 0.797 4.917 4.120 0.000 0.000 0.312 546 V C 0.066 176.164 176.094 0.006 0.000 1.072 546 V CA -0.421 61.884 62.300 0.008 0.000 0.937 546 V CB 2.088 33.920 31.823 0.016 0.000 1.013 546 V HN 0.966 nan 8.190 nan 0.000 0.430 547 S N 1.588 117.287 115.700 -0.001 0.000 2.540 547 S HA 0.526 4.996 4.470 0.000 0.000 0.275 547 S C -1.283 173.309 174.600 -0.014 0.000 1.123 547 S CA -0.562 57.634 58.200 -0.006 0.000 0.907 547 S CB 1.851 65.048 63.200 -0.005 0.000 1.081 547 S HN 0.863 nan 8.310 nan 0.000 0.476 548 D N 1.000 121.388 120.400 -0.019 0.000 2.529 548 D HA 0.612 5.252 4.640 0.000 0.000 0.273 548 D C -0.507 175.778 176.300 -0.026 0.000 1.197 548 D CA 0.031 54.015 54.000 -0.026 0.000 1.070 548 D CB 1.835 42.614 40.800 -0.035 0.000 1.134 548 D HN 0.506 nan 8.370 nan 0.000 0.590 549 T N 0.495 115.031 114.554 -0.030 0.000 2.885 549 T HA 0.430 4.781 4.350 0.000 0.000 0.285 549 T C 0.028 174.703 174.700 -0.041 0.000 1.019 549 T CA -0.615 61.466 62.100 -0.032 0.000 1.010 549 T CB 0.947 69.798 68.868 -0.028 0.000 1.022 549 T HN 0.151 nan 8.240 nan 0.000 0.466 550 L N 2.526 123.722 121.223 -0.046 0.000 2.456 550 L HA 0.229 4.569 4.340 0.000 0.000 0.272 550 L C 0.937 177.769 176.870 -0.063 0.000 1.189 550 L CA -0.281 54.521 54.840 -0.063 0.000 0.846 550 L CB 0.289 42.306 42.059 -0.070 0.000 1.111 550 L HN 0.494 nan 8.230 nan 0.000 0.475 551 K N 2.345 122.699 120.400 -0.076 0.000 2.469 551 K HA -0.051 4.269 4.320 0.000 0.000 0.274 551 K C 0.917 177.476 176.600 -0.069 0.000 0.983 551 K CA -0.381 55.864 56.287 -0.070 0.000 0.974 551 K CB 0.589 33.041 32.500 -0.080 0.000 0.913 551 K HN 0.475 nan 8.250 nan 0.000 0.493 552 E N 0.801 120.969 120.200 -0.053 0.000 2.160 552 E HA -0.170 4.180 4.350 0.000 0.000 0.195 552 E C 1.666 178.232 176.600 -0.056 0.000 0.991 552 E CA 1.645 58.016 56.400 -0.048 0.000 0.810 552 E CB -0.143 29.536 29.700 -0.035 0.000 0.742 552 E HN 0.662 nan 8.360 nan 0.000 0.466 553 S N -0.019 115.643 115.700 -0.064 0.000 2.562 553 S HA 0.237 4.707 4.470 0.000 0.000 0.221 553 S C 2.007 176.542 174.600 -0.109 0.000 0.975 553 S CA 0.453 58.612 58.200 -0.069 0.000 0.918 553 S CB 0.262 63.429 63.200 -0.055 0.000 0.772 553 S HN 0.241 nan 8.310 nan 0.000 0.531 554 A N 2.826 125.561 122.820 -0.140 0.000 1.858 554 A HA -0.067 4.253 4.320 0.000 0.000 0.216 554 A C 2.168 179.645 177.584 -0.179 0.000 1.190 554 A CA 1.897 53.802 52.037 -0.221 0.000 0.617 554 A CB -0.856 18.012 19.000 -0.221 0.000 0.827 554 A HN 0.496 nan 8.150 nan 0.000 0.443 555 K N 0.304 120.634 120.400 -0.117 0.000 2.009 555 K HA -0.107 4.213 4.320 0.000 0.000 0.210 555 K C -0.759 175.803 176.600 -0.064 0.000 1.049 555 K CA 2.107 58.345 56.287 -0.082 0.000 0.929 555 K CB -1.154 31.312 32.500 -0.057 0.000 0.714 555 K HN 0.412 nan 8.250 nan 0.000 0.440 556 P HA -0.113 nan 4.420 nan 0.000 0.217 556 P C 0.916 178.198 177.300 -0.030 0.000 1.150 556 P CA 1.827 64.906 63.100 -0.034 0.000 0.832 556 P CB -0.124 31.559 31.700 -0.028 0.000 0.787 557 A N 0.150 122.940 122.820 -0.050 0.000 1.877 557 A HA -0.124 4.196 4.320 0.000 0.000 0.216 557 A C 2.488 180.074 177.584 0.003 0.000 1.186 557 A CA 1.939 53.963 52.037 -0.022 0.000 0.620 557 A CB -1.678 17.289 19.000 -0.056 0.000 0.822 557 A HN 0.052 nan 8.150 nan 0.000 0.443 558 V N -0.012 119.871 119.914 -0.052 0.000 2.295 558 V HA -0.342 3.778 4.120 0.000 0.000 0.246 558 V C 2.664 178.768 176.094 0.017 0.000 1.049 558 V CA 2.325 64.622 62.300 -0.005 0.000 1.024 558 V CB -1.023 30.767 31.823 -0.055 0.000 0.648 558 V HN 0.641 nan 8.190 nan 0.000 0.447 559 Q N -0.494 119.305 119.800 -0.003 0.000 2.096 559 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 559 Q C 2.365 178.374 176.000 0.014 0.000 0.982 559 Q CA 1.996 57.802 55.803 0.004 0.000 0.850 559 Q CB -0.202 28.533 28.738 -0.005 0.000 0.901 559 Q HN 0.609 nan 8.270 nan 0.000 0.422 560 E N 0.925 121.134 120.200 0.015 0.000 2.072 560 E HA -0.121 4.229 4.350 0.000 0.000 0.191 560 E C 1.805 178.424 176.600 0.031 0.000 0.985 560 E CA 0.918 57.330 56.400 0.020 0.000 0.801 560 E CB -0.246 29.465 29.700 0.019 0.000 0.750 560 E HN 0.286 nan 8.360 nan 0.000 0.452 561 L N 0.264 121.516 121.223 0.048 0.000 2.042 561 L HA -0.221 4.119 4.340 0.000 0.000 0.210 561 L C 2.493 179.389 176.870 0.043 0.000 1.076 561 L CA 1.715 56.589 54.840 0.056 0.000 0.749 561 L CB -0.380 41.737 42.059 0.097 0.000 0.893 561 L HN 0.109 nan 8.230 nan 0.000 0.432 562 K N -0.333 120.091 120.400 0.041 0.000 2.057 562 K HA -0.144 4.176 4.320 0.000 0.000 0.207 562 K C 2.203 178.817 176.600 0.023 0.000 1.049 562 K CA 1.107 57.413 56.287 0.032 0.000 0.931 562 K CB -0.141 32.376 32.500 0.029 0.000 0.714 562 K HN 0.241 nan 8.250 nan 0.000 0.440 563 R N 0.426 120.938 120.500 0.020 0.000 2.127 563 R HA -0.071 4.269 4.340 0.000 0.000 0.238 563 R C 1.967 178.276 176.300 0.015 0.000 1.134 563 R CA 1.373 57.482 56.100 0.015 0.000 0.975 563 R CB -0.225 30.082 30.300 0.013 0.000 0.865 563 R HN 0.222 nan 8.270 nan 0.000 0.447 564 M N -0.583 119.028 119.600 0.018 0.000 2.659 564 M HA 0.107 4.587 4.480 0.000 0.000 0.243 564 M C 0.856 177.165 176.300 0.015 0.000 1.111 564 M CA 0.734 56.044 55.300 0.016 0.000 1.070 564 M CB 0.713 33.323 32.600 0.017 0.000 1.525 564 M HN 0.412 nan 8.290 nan 0.000 0.517 565 G N 1.692 110.502 108.800 0.016 0.000 2.147 565 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 565 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 565 G C -0.050 174.860 174.900 0.017 0.000 1.005 565 G CA -0.270 44.840 45.100 0.016 0.000 0.713 565 G HN 0.473 nan 8.290 nan 0.000 0.515 566 I N 0.605 121.187 120.570 0.021 0.000 2.359 566 I HA 0.315 4.485 4.170 0.000 0.000 0.294 566 I C 0.720 176.856 176.117 0.030 0.000 0.987 566 I CA -0.760 60.553 61.300 0.022 0.000 1.225 566 I CB 1.276 39.288 38.000 0.020 0.000 1.366 566 I HN -0.043 nan 8.210 nan 0.000 0.466 567 K N 4.921 125.338 120.400 0.028 0.000 2.350 567 K HA 0.420 4.740 4.320 0.000 0.000 0.279 567 K C -0.926 175.703 176.600 0.048 0.000 1.027 567 K CA -0.288 56.021 56.287 0.036 0.000 0.969 567 K CB 1.068 33.587 32.500 0.032 0.000 0.954 567 K HN 0.299 nan 8.250 nan 0.000 0.474 568 V N 1.821 121.778 119.914 0.071 0.000 2.540 568 V HA 0.596 4.716 4.120 0.000 0.000 0.302 568 V C 0.314 176.477 176.094 0.117 0.000 1.035 568 V CA -0.823 61.546 62.300 0.116 0.000 0.873 568 V CB 1.818 33.742 31.823 0.168 0.000 0.992 568 V HN 0.974 nan 8.190 nan 0.000 0.428 569 G N 3.096 111.976 108.800 0.132 0.000 2.730 569 G HA2 0.792 4.752 3.960 0.000 0.000 0.289 569 G HA3 0.792 4.752 3.960 0.000 0.000 0.289 569 G C -1.365 173.628 174.900 0.155 0.000 1.341 569 G CA -0.762 44.410 45.100 0.119 0.000 0.932 569 G HN 0.651 nan 8.290 nan 0.000 0.481 570 M N 0.674 120.339 119.600 0.110 0.000 2.530 570 M HA 0.775 5.255 4.480 0.000 0.000 0.307 570 M C -1.836 174.496 176.300 0.054 0.000 1.161 570 M CA -1.000 54.353 55.300 0.089 0.000 0.903 570 M CB 2.379 35.011 32.600 0.053 0.000 1.711 570 M HN 0.514 nan 8.290 nan 0.000 0.451 571 I N 2.476 123.071 120.570 0.042 0.000 2.608 571 I HA 0.704 4.874 4.170 0.000 0.000 0.295 571 I C -1.375 174.745 176.117 0.005 0.000 1.049 571 I CA -0.034 61.287 61.300 0.036 0.000 1.063 571 I CB 2.416 40.496 38.000 0.133 0.000 1.248 571 I HN 0.824 nan 8.210 nan 0.000 0.424 572 T N 3.019 117.537 114.554 -0.059 0.000 2.885 572 T HA 0.394 4.744 4.350 0.000 0.000 0.322 572 T C 0.395 175.021 174.700 -0.122 0.000 1.387 572 T CA 0.012 62.067 62.100 -0.075 0.000 1.041 572 T CB 1.414 70.228 68.868 -0.090 0.000 1.287 572 T HN 0.745 nan 8.240 nan 0.000 0.491 573 G N 1.714 110.467 108.800 -0.078 0.000 2.920 573 G HA2 0.170 4.130 3.960 0.000 0.000 0.208 573 G HA3 0.170 4.130 3.960 0.000 0.000 0.208 573 G C 0.196 175.033 174.900 -0.105 0.000 1.159 573 G CA -0.021 45.025 45.100 -0.090 0.000 0.784 573 G HN 0.666 nan 8.290 nan 0.000 0.535 574 D N 0.471 120.808 120.400 -0.105 0.000 2.398 574 D HA 0.172 4.812 4.640 0.000 0.000 0.247 574 D C 0.704 176.913 176.300 -0.153 0.000 1.227 574 D CA -0.390 53.559 54.000 -0.086 0.000 0.980 574 D CB 0.505 41.274 40.800 -0.052 0.000 1.106 574 D HN 0.379 nan 8.370 nan 0.000 0.493 575 N N -1.214 117.435 118.700 -0.084 0.000 2.482 575 N HA -0.010 4.730 4.740 0.000 0.000 0.260 575 N C 0.445 175.931 175.510 -0.041 0.000 1.236 575 N CA -0.395 52.621 53.050 -0.056 0.000 0.938 575 N CB 0.528 39.031 38.487 0.026 0.000 1.128 575 N HN 0.494 nan 8.380 nan 0.000 0.448 576 W N 0.196 121.507 121.300 0.018 0.000 2.358 576 W HA -0.013 4.647 4.660 0.000 0.000 0.303 576 W C 2.349 178.876 176.519 0.015 0.000 1.208 576 W CA 0.405 57.760 57.345 0.017 0.000 1.274 576 W CB -0.021 29.449 29.460 0.016 0.000 1.138 576 W HN 0.548 nan 8.180 nan 0.000 0.515 577 R N -0.439 120.212 120.500 0.251 0.000 2.075 577 R HA -0.150 4.190 4.340 0.000 0.000 0.232 577 R C 2.449 178.815 176.300 0.110 0.000 1.126 577 R CA 1.625 57.818 56.100 0.155 0.000 0.963 577 R CB -0.897 29.466 30.300 0.106 0.000 0.858 577 R HN 0.041 nan 8.270 nan 0.000 0.435 578 S N 0.330 116.079 115.700 0.082 0.000 2.368 578 S HA -0.116 4.354 4.470 0.000 0.000 0.224 578 S C 2.036 176.665 174.600 0.048 0.000 1.029 578 S CA 1.202 59.431 58.200 0.048 0.000 0.988 578 S CB -0.091 63.123 63.200 0.024 0.000 0.838 578 S HN 0.427 nan 8.310 nan 0.000 0.462 579 A N 0.961 123.815 122.820 0.056 0.000 1.930 579 A HA -0.054 4.266 4.320 0.000 0.000 0.217 579 A C 1.993 179.641 177.584 0.107 0.000 1.175 579 A CA 1.973 54.040 52.037 0.049 0.000 0.627 579 A CB -0.863 18.128 19.000 -0.016 0.000 0.815 579 A HN 0.651 nan 8.150 nan 0.000 0.443 580 E N 0.564 120.862 120.200 0.162 0.000 2.072 580 E HA -0.042 4.308 4.350 0.000 0.000 0.191 580 E C 1.955 178.604 176.600 0.081 0.000 0.985 580 E CA 1.618 58.103 56.400 0.141 0.000 0.801 580 E CB -0.532 29.255 29.700 0.145 0.000 0.750 580 E HN 0.431 nan 8.360 nan 0.000 0.452 581 A N 0.700 123.559 122.820 0.065 0.000 1.908 581 A HA -0.157 4.163 4.320 0.000 0.000 0.218 581 A C 2.402 180.003 177.584 0.028 0.000 1.181 581 A CA 1.699 53.759 52.037 0.040 0.000 0.627 581 A CB -0.746 18.274 19.000 0.033 0.000 0.818 581 A HN 0.386 nan 8.150 nan 0.000 0.445 582 I N -1.007 119.579 120.570 0.026 0.000 2.353 582 I HA -0.169 4.001 4.170 0.000 0.000 0.248 582 I C 2.791 178.916 176.117 0.014 0.000 1.119 582 I CA 1.317 62.623 61.300 0.009 0.000 1.417 582 I CB -0.206 37.794 38.000 -0.002 0.000 1.078 582 I HN 0.407 nan 8.210 nan 0.000 0.421 583 S N 0.821 116.543 115.700 0.037 0.000 2.368 583 S HA -0.167 4.303 4.470 0.000 0.000 0.225 583 S C 2.179 176.799 174.600 0.032 0.000 1.030 583 S CA 1.344 59.571 58.200 0.044 0.000 0.999 583 S CB -0.110 63.135 63.200 0.076 0.000 0.844 583 S HN 0.323 nan 8.310 nan 0.000 0.459 584 R N 0.408 120.927 120.500 0.031 0.000 2.073 584 R HA -0.065 4.275 4.340 0.000 0.000 0.234 584 R C 2.451 178.757 176.300 0.011 0.000 1.134 584 R CA 1.594 57.707 56.100 0.022 0.000 0.952 584 R CB -0.452 29.861 30.300 0.022 0.000 0.850 584 R HN 0.393 nan 8.270 nan 0.000 0.433 585 E N 1.267 121.471 120.200 0.006 0.000 2.058 585 E HA -0.151 4.199 4.350 0.000 0.000 0.194 585 E C 1.605 178.198 176.600 -0.011 0.000 0.997 585 E CA 1.404 57.801 56.400 -0.004 0.000 0.801 585 E CB -0.139 29.555 29.700 -0.010 0.000 0.746 585 E HN 0.268 nan 8.360 nan 0.000 0.450 586 L N 0.212 121.427 121.223 -0.014 0.000 2.591 586 L HA 0.095 4.435 4.340 0.000 0.000 0.228 586 L C -0.001 176.864 176.870 -0.008 0.000 1.133 586 L CA 0.121 54.947 54.840 -0.024 0.000 0.880 586 L CB -0.317 41.715 42.059 -0.044 0.000 1.033 586 L HN 0.131 nan 8.230 nan 0.000 0.450 587 N N 0.560 119.263 118.700 0.005 0.000 2.758 587 N HA -0.168 4.573 4.740 0.000 0.000 0.248 587 N C -0.218 175.306 175.510 0.024 0.000 1.076 587 N CA 0.688 53.745 53.050 0.013 0.000 0.696 587 N CB -1.778 36.714 38.487 0.009 0.000 0.979 587 N HN 0.280 nan 8.380 nan 0.000 0.550 588 L N 0.237 121.478 121.223 0.031 0.000 2.467 588 L HA 0.063 4.403 4.340 0.000 0.000 0.270 588 L C 1.723 178.624 176.870 0.051 0.000 1.205 588 L CA 0.055 54.923 54.840 0.047 0.000 0.828 588 L CB 0.398 42.492 42.059 0.058 0.000 1.101 588 L HN 0.090 nan 8.230 nan 0.000 0.479 589 D N 1.519 121.953 120.400 0.056 0.000 2.234 589 D HA 0.061 4.701 4.640 0.000 0.000 0.205 589 D C -0.013 176.323 176.300 0.060 0.000 0.962 589 D CA 1.086 55.117 54.000 0.051 0.000 0.855 589 D CB 0.363 41.191 40.800 0.048 0.000 0.951 589 D HN 0.305 nan 8.370 nan 0.000 0.500 590 L N -3.006 118.262 121.223 0.075 0.000 2.710 590 L HA 0.632 4.972 4.340 0.000 0.000 0.260 590 L C -1.277 175.661 176.870 0.113 0.000 0.993 590 L CA -1.080 53.816 54.840 0.092 0.000 0.877 590 L CB 2.474 44.586 42.059 0.088 0.000 1.461 590 L HN -0.317 nan 8.230 nan 0.000 0.413 591 V N 2.067 122.075 119.914 0.157 0.000 2.808 591 V HA 0.723 4.843 4.120 0.000 0.000 0.308 591 V C -1.393 174.850 176.094 0.248 0.000 1.099 591 V CA -0.289 62.115 62.300 0.173 0.000 0.920 591 V CB 2.197 34.125 31.823 0.175 0.000 1.014 591 V HN 0.771 nan 8.190 nan 0.000 0.425 592 I N 6.104 126.726 120.570 0.086 0.000 2.468 592 I HA 0.810 4.980 4.170 0.000 0.000 0.285 592 I C 0.075 175.965 176.117 -0.378 0.000 1.039 592 I CA -0.255 61.042 61.300 -0.005 0.000 1.074 592 I CB 1.744 39.785 38.000 0.068 0.000 1.228 592 I HN 0.800 nan 8.210 nan 0.000 0.436 593 A N 3.843 125.987 122.820 -1.126 0.000 2.437 593 A HA 0.702 5.022 4.320 0.000 0.000 0.288 593 A C 0.178 177.154 177.584 -1.014 0.000 1.201 593 A CA -0.448 50.899 52.037 -1.151 0.000 0.795 593 A CB 0.899 19.072 19.000 -1.378 0.000 1.359 593 A HN 0.779 nan 8.150 nan 0.000 0.435 594 E N -1.195 118.610 120.200 -0.657 0.000 2.494 594 E HA -0.155 4.195 4.350 0.000 0.000 0.249 594 E C -0.549 175.948 176.600 -0.171 0.000 1.184 594 E CA 0.536 56.734 56.400 -0.338 0.000 0.727 594 E CB -1.679 27.859 29.700 -0.270 0.000 1.281 594 E HN 0.390 nan 8.360 nan 0.000 0.405 595 V N 1.579 121.393 119.914 -0.166 0.000 2.479 595 V HA 0.022 4.142 4.120 0.000 0.000 0.281 595 V C 1.063 177.128 176.094 -0.049 0.000 1.031 595 V CA 0.240 62.495 62.300 -0.075 0.000 1.038 595 V CB 0.537 32.324 31.823 -0.060 0.000 0.981 595 V HN 0.185 nan 8.190 nan 0.000 0.478 596 L N 7.351 128.564 121.223 -0.017 0.000 2.482 596 L HA 0.199 4.539 4.340 0.000 0.000 0.273 596 L C -1.913 174.932 176.870 -0.042 0.000 1.228 596 L CA -1.403 53.428 54.840 -0.015 0.000 0.827 596 L CB -0.032 42.037 42.059 0.016 0.000 1.099 596 L HN 0.439 nan 8.230 nan 0.000 0.494 597 P HA -0.083 nan 4.420 nan 0.000 0.260 597 P C -0.371 176.831 177.300 -0.164 0.000 1.172 597 P CA 0.700 63.658 63.100 -0.237 0.000 0.760 597 P CB 0.128 31.694 31.700 -0.224 0.000 0.773 598 H N 0.745 119.809 119.070 -0.009 0.000 3.642 598 H HA -0.140 4.416 4.556 0.000 0.000 0.185 598 H C 0.622 175.933 175.328 -0.029 0.000 0.992 598 H CA 0.763 56.798 56.048 -0.020 0.000 1.216 598 H CB -1.333 28.419 29.762 -0.016 0.000 1.055 598 H HN 0.520 nan 8.280 nan 0.000 0.351 599 Q N 1.057 120.882 119.800 0.042 0.000 2.360 599 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 599 Q C 1.875 177.871 176.000 -0.006 0.000 0.915 599 Q CA 0.133 55.951 55.803 0.025 0.000 0.943 599 Q CB 0.246 29.000 28.738 0.026 0.000 1.064 599 Q HN 0.533 nan 8.270 nan 0.000 0.511 600 K N 0.207 120.588 120.400 -0.032 0.000 2.097 600 K HA -0.053 4.267 4.320 0.000 0.000 0.206 600 K C 2.073 178.604 176.600 -0.114 0.000 1.049 600 K CA 1.233 57.483 56.287 -0.061 0.000 0.933 600 K CB 0.099 32.547 32.500 -0.085 0.000 0.717 600 K HN 0.011 nan 8.250 nan 0.000 0.442 601 S N 1.146 116.769 115.700 -0.129 0.000 2.382 601 S HA -0.122 4.348 4.470 0.000 0.000 0.228 601 S C 1.702 176.263 174.600 -0.064 0.000 1.027 601 S CA 1.116 59.239 58.200 -0.128 0.000 0.991 601 S CB -0.104 63.034 63.200 -0.104 0.000 0.823 601 S HN 0.262 nan 8.310 nan 0.000 0.469 602 E N 1.073 121.255 120.200 -0.031 0.000 2.106 602 E HA -0.072 4.278 4.350 0.000 0.000 0.192 602 E C 2.110 178.713 176.600 0.005 0.000 0.984 602 E CA 0.676 57.071 56.400 -0.007 0.000 0.806 602 E CB -0.197 29.507 29.700 0.007 0.000 0.750 602 E HN 0.480 nan 8.360 nan 0.000 0.458 603 E N 0.487 120.694 120.200 0.010 0.000 2.072 603 E HA -0.102 4.248 4.350 0.000 0.000 0.191 603 E C 2.342 178.963 176.600 0.035 0.000 0.985 603 E CA 0.545 56.966 56.400 0.035 0.000 0.801 603 E CB -0.251 29.479 29.700 0.049 0.000 0.750 603 E HN 0.091 nan 8.360 nan 0.000 0.452 604 V N 1.818 121.740 119.914 0.012 0.000 2.295 604 V HA -0.260 3.860 4.120 0.000 0.000 0.246 604 V C 2.572 178.671 176.094 0.009 0.000 1.049 604 V CA 1.982 64.291 62.300 0.016 0.000 1.024 604 V CB -0.475 31.326 31.823 -0.038 0.000 0.648 604 V HN 0.231 nan 8.190 nan 0.000 0.447 605 K N 0.378 120.775 120.400 -0.005 0.000 2.103 605 K HA -0.296 4.024 4.320 0.000 0.000 0.207 605 K C 2.214 178.820 176.600 0.010 0.000 1.048 605 K CA 2.010 58.296 56.287 -0.002 0.000 0.930 605 K CB -0.130 32.365 32.500 -0.008 0.000 0.716 605 K HN 0.316 nan 8.250 nan 0.000 0.444 606 K N 1.140 121.551 120.400 0.018 0.000 2.032 606 K HA -0.108 4.212 4.320 0.000 0.000 0.209 606 K C 1.914 178.531 176.600 0.028 0.000 1.048 606 K CA 1.470 57.773 56.287 0.026 0.000 0.927 606 K CB -0.340 32.182 32.500 0.035 0.000 0.712 606 K HN 0.203 nan 8.250 nan 0.000 0.441 607 L N 0.565 121.809 121.223 0.034 0.000 2.083 607 L HA -0.192 4.148 4.340 0.000 0.000 0.209 607 L C 2.387 179.273 176.870 0.026 0.000 1.083 607 L CA 1.391 56.252 54.840 0.036 0.000 0.752 607 L CB -0.403 41.684 42.059 0.046 0.000 0.899 607 L HN 0.344 nan 8.230 nan 0.000 0.433 608 Q N -0.471 119.341 119.800 0.021 0.000 2.500 608 Q HA -0.098 4.242 4.340 0.000 0.000 0.213 608 Q C 2.292 178.299 176.000 0.012 0.000 0.974 608 Q CA 0.760 56.572 55.803 0.015 0.000 0.918 608 Q CB -0.099 28.645 28.738 0.009 0.000 0.980 608 Q HN 0.544 nan 8.270 nan 0.000 0.505 609 A N 2.331 125.159 122.820 0.014 0.000 1.933 609 A HA -0.208 4.113 4.320 0.000 0.000 0.218 609 A C 1.911 179.502 177.584 0.012 0.000 1.175 609 A CA 1.723 53.767 52.037 0.012 0.000 0.628 609 A CB -0.112 18.896 19.000 0.013 0.000 0.814 609 A HN 0.376 nan 8.150 nan 0.000 0.444 610 K N -1.648 118.760 120.400 0.014 0.000 2.438 610 K HA 0.246 4.566 4.320 0.000 0.000 0.206 610 K C -0.743 175.865 176.600 0.014 0.000 1.081 610 K CA -0.216 56.079 56.287 0.013 0.000 1.053 610 K CB 0.636 33.144 32.500 0.014 0.000 0.908 610 K HN 0.215 nan 8.250 nan 0.000 0.556 611 E N 1.525 121.734 120.200 0.015 0.000 2.256 611 E HA 0.282 4.632 4.350 0.000 0.000 0.267 611 E C -0.848 175.759 176.600 0.012 0.000 0.892 611 E CA -0.993 55.416 56.400 0.014 0.000 0.775 611 E CB 2.750 32.461 29.700 0.018 0.000 1.207 611 E HN -0.105 nan 8.360 nan 0.000 0.420 612 V N 2.080 121.999 119.914 0.009 0.000 2.368 612 V HA 0.188 4.308 4.120 0.000 0.000 0.266 612 V C 0.020 176.117 176.094 0.005 0.000 1.045 612 V CA -0.589 61.715 62.300 0.006 0.000 0.899 612 V CB 1.032 32.857 31.823 0.003 0.000 1.006 612 V HN 0.340 nan 8.190 nan 0.000 0.470 613 V N 4.660 124.580 119.914 0.010 0.000 2.398 613 V HA 0.716 4.836 4.120 0.000 0.000 0.286 613 V C 0.461 176.563 176.094 0.014 0.000 1.026 613 V CA -0.543 61.765 62.300 0.014 0.000 0.868 613 V CB 1.700 33.543 31.823 0.034 0.000 0.982 613 V HN 0.933 nan 8.190 nan 0.000 0.443 614 A N 5.155 127.966 122.820 -0.015 0.000 2.276 614 A HA 0.753 5.073 4.320 0.000 0.000 0.316 614 A C -0.973 176.593 177.584 -0.031 0.000 1.229 614 A CA -0.331 51.688 52.037 -0.031 0.000 0.851 614 A CB 0.390 19.335 19.000 -0.091 0.000 1.165 614 A HN 0.768 nan 8.150 nan 0.000 0.513 615 F N 3.702 123.579 119.950 -0.121 0.000 2.427 615 F HA 0.575 5.102 4.527 0.000 0.000 0.346 615 F C -0.571 175.140 175.800 -0.149 0.000 1.120 615 F CA -0.517 57.405 58.000 -0.129 0.000 1.033 615 F CB 1.556 40.513 39.000 -0.072 0.000 1.126 615 F HN 0.308 nan 8.300 nan 0.000 0.462 616 V N 6.499 125.926 119.914 -0.812 0.000 2.357 616 V HA 0.803 4.923 4.120 0.000 0.000 0.284 616 V C 0.263 175.991 176.094 -0.610 0.000 1.018 616 V CA -0.144 61.827 62.300 -0.550 0.000 0.841 616 V CB 0.526 31.983 31.823 -0.609 0.000 0.991 616 V HN 1.015 nan 8.190 nan 0.000 0.437 617 G N 2.939 111.612 108.800 -0.211 0.000 2.975 617 G HA2 0.505 4.466 3.960 0.000 0.000 0.291 617 G HA3 0.505 4.466 3.960 0.000 0.000 0.291 617 G C -0.066 174.862 174.900 0.046 0.000 1.334 617 G CA 0.104 45.188 45.100 -0.026 0.000 0.843 617 G HN 0.592 nan 8.290 nan 0.000 0.548 618 D N -1.937 118.508 120.400 0.076 0.000 2.348 618 D HA 0.225 4.865 4.640 0.000 0.000 0.211 618 D C 1.714 178.047 176.300 0.056 0.000 0.998 618 D CA 1.120 55.150 54.000 0.050 0.000 0.873 618 D CB -0.051 40.769 40.800 0.033 0.000 0.925 618 D HN 1.544 nan 8.370 nan 0.000 0.524 619 G N 0.155 109.005 108.800 0.082 0.000 2.184 619 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 619 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 619 G C 0.814 175.742 174.900 0.047 0.000 0.975 619 G CA 0.614 45.753 45.100 0.065 0.000 0.642 619 G HN 0.376 nan 8.290 nan 0.000 0.536 620 I N -0.393 120.205 120.570 0.046 0.000 3.366 620 I HA 0.150 4.320 4.170 0.000 0.000 0.267 620 I C 1.874 178.012 176.117 0.035 0.000 1.149 620 I CA 1.376 62.695 61.300 0.033 0.000 1.436 620 I CB -0.955 37.059 38.000 0.024 0.000 1.379 620 I HN 0.157 nan 8.210 nan 0.000 0.460 621 N N 1.078 119.803 118.700 0.041 0.000 2.280 621 N HA -0.040 4.700 4.740 0.000 0.000 0.192 621 N C -0.441 175.097 175.510 0.048 0.000 1.109 621 N CA 0.298 53.371 53.050 0.039 0.000 0.855 621 N CB 0.333 38.838 38.487 0.030 0.000 0.974 621 N HN 0.381 nan 8.380 nan 0.000 0.482 622 D N -1.094 119.346 120.400 0.067 0.000 2.760 622 D HA 0.266 4.906 4.640 0.000 0.000 0.314 622 D C 0.918 177.224 176.300 0.009 0.000 1.464 622 D CA -0.468 53.569 54.000 0.060 0.000 0.797 622 D CB -0.313 40.610 40.800 0.205 0.000 1.149 622 D HN 0.006 nan 8.370 nan 0.000 0.455 623 A N 1.263 124.089 122.820 0.010 0.000 1.908 623 A HA -0.048 4.272 4.320 0.000 0.000 0.218 623 A C -0.214 177.337 177.584 -0.054 0.000 1.181 623 A CA 1.303 53.337 52.037 -0.005 0.000 0.627 623 A CB -1.295 17.709 19.000 0.006 0.000 0.818 623 A HN 0.273 nan 8.150 nan 0.000 0.445 624 P HA -0.095 nan 4.420 nan 0.000 0.217 624 P C 1.714 178.904 177.300 -0.184 0.000 1.150 624 P CA 1.812 64.857 63.100 -0.093 0.000 0.832 624 P CB -0.086 31.578 31.700 -0.059 0.000 0.787 625 A N -0.638 121.981 122.820 -0.334 0.000 1.898 625 A HA -0.144 4.176 4.320 0.000 0.000 0.216 625 A C 2.196 179.430 177.584 -0.584 0.000 1.181 625 A CA 1.287 52.926 52.037 -0.663 0.000 0.620 625 A CB -1.630 16.554 19.000 -1.360 0.000 0.819 625 A HN 0.097 nan 8.150 nan 0.000 0.442 626 L N -0.743 120.284 121.223 -0.328 0.000 2.042 626 L HA -0.235 4.105 4.340 0.000 0.000 0.210 626 L C 3.098 179.944 176.870 -0.041 0.000 1.076 626 L CA 1.218 56.042 54.840 -0.028 0.000 0.749 626 L CB -0.533 41.569 42.059 0.072 0.000 0.893 626 L HN 0.449 nan 8.230 nan 0.000 0.432 627 A N -0.601 122.179 122.820 -0.067 0.000 1.930 627 A HA -0.261 4.059 4.320 0.000 0.000 0.217 627 A C 2.196 179.749 177.584 -0.053 0.000 1.175 627 A CA 1.715 53.725 52.037 -0.046 0.000 0.627 627 A CB -0.475 18.500 19.000 -0.042 0.000 0.815 627 A HN 0.404 nan 8.150 nan 0.000 0.443 628 Q N 0.468 120.215 119.800 -0.087 0.000 2.124 628 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 628 Q C 1.078 177.049 176.000 -0.048 0.000 0.977 628 Q CA 1.104 56.862 55.803 -0.074 0.000 0.850 628 Q CB -0.727 27.949 28.738 -0.102 0.000 0.901 628 Q HN 0.595 nan 8.270 nan 0.000 0.429 629 A N 0.757 123.550 122.820 -0.045 0.000 2.466 629 A HA -0.027 4.293 4.320 0.000 0.000 0.238 629 A C 0.630 178.218 177.584 0.007 0.000 1.074 629 A CA 0.335 52.375 52.037 0.005 0.000 0.774 629 A CB 0.001 19.044 19.000 0.071 0.000 1.015 629 A HN 0.491 nan 8.150 nan 0.000 0.498 630 D N -0.644 119.762 120.400 0.010 0.000 2.149 630 D HA -0.100 4.540 4.640 0.000 0.000 0.198 630 D C 0.091 176.396 176.300 0.007 0.000 0.990 630 D CA 1.599 55.603 54.000 0.006 0.000 0.839 630 D CB 0.028 40.831 40.800 0.005 0.000 0.948 630 D HN 0.308 nan 8.370 nan 0.000 0.460 631 L N 0.167 121.398 121.223 0.014 0.000 2.441 631 L HA 0.471 4.811 4.340 0.000 0.000 0.270 631 L C -0.485 176.404 176.870 0.032 0.000 0.973 631 L CA -0.456 54.391 54.840 0.012 0.000 0.842 631 L CB 2.123 44.181 42.059 -0.002 0.000 1.239 631 L HN -0.166 nan 8.230 nan 0.000 0.406 632 G N 6.051 114.875 108.800 0.040 0.000 2.319 632 G HA2 0.598 4.558 3.960 0.000 0.000 0.308 632 G HA3 0.598 4.558 3.960 0.000 0.000 0.308 632 G C -0.759 174.170 174.900 0.049 0.000 1.117 632 G CA -0.357 44.790 45.100 0.078 0.000 0.903 632 G HN 0.563 nan 8.290 nan 0.000 0.436 633 I N 2.219 122.810 120.570 0.035 0.000 2.382 633 I HA 0.439 4.609 4.170 0.000 0.000 0.286 633 I C 0.535 176.658 176.117 0.011 0.000 1.002 633 I CA -0.761 60.539 61.300 -0.001 0.000 1.135 633 I CB 1.970 39.938 38.000 -0.052 0.000 1.288 633 I HN 0.517 nan 8.210 nan 0.000 0.448 634 A N 6.552 129.388 122.820 0.025 0.000 2.309 634 A HA 0.742 5.062 4.320 0.000 0.000 0.298 634 A C -0.430 177.166 177.584 0.020 0.000 1.165 634 A CA -0.393 51.662 52.037 0.031 0.000 0.821 634 A CB 0.975 19.997 19.000 0.037 0.000 1.102 634 A HN 0.476 nan 8.150 nan 0.000 0.500 635 V N 1.314 121.241 119.914 0.023 0.000 2.555 635 V HA 0.663 4.783 4.120 0.000 0.000 0.302 635 V C 1.011 177.116 176.094 0.019 0.000 1.038 635 V CA 0.645 62.961 62.300 0.026 0.000 0.887 635 V CB 1.292 33.140 31.823 0.042 0.000 0.991 635 V HN 1.964 nan 8.190 nan 0.000 0.434 636 G N 3.711 112.520 108.800 0.015 0.000 2.256 636 G HA2 -0.248 3.712 3.960 0.000 0.000 0.272 636 G HA3 -0.248 3.712 3.960 0.000 0.000 0.272 636 G C 0.909 175.814 174.900 0.008 0.000 1.076 636 G CA 0.676 45.781 45.100 0.008 0.000 0.882 636 G HN 1.218 nan 8.290 nan 0.000 0.497 637 S N -0.621 115.085 115.700 0.010 0.000 2.423 637 S HA 0.380 4.850 4.470 0.000 0.000 0.231 637 S C 2.219 176.822 174.600 0.006 0.000 1.014 637 S CA 1.276 59.481 58.200 0.009 0.000 0.965 637 S CB -0.088 63.119 63.200 0.010 0.000 0.785 637 S HN 2.589 nan 8.310 nan 0.000 0.495 638 G N 1.148 109.950 108.800 0.004 0.000 2.698 638 G HA2 -0.273 3.687 3.960 0.000 0.000 0.233 638 G HA3 -0.273 3.687 3.960 0.000 0.000 0.233 638 G C 0.598 175.500 174.900 0.003 0.000 1.352 638 G CA 0.460 45.562 45.100 0.003 0.000 0.879 638 G HN 1.290 nan 8.290 nan 0.000 0.567 639 S N -0.792 114.910 115.700 0.002 0.000 2.561 639 S HA 0.172 4.642 4.470 0.000 0.000 0.225 639 S C 0.569 175.171 174.600 0.003 0.000 0.977 639 S CA 1.424 59.625 58.200 0.003 0.000 0.926 639 S CB 0.256 63.457 63.200 0.002 0.000 0.769 639 S HN 0.820 nan 8.310 nan 0.000 0.533 640 D N 1.976 122.378 120.400 0.003 0.000 2.349 640 D HA 0.285 4.925 4.640 0.000 0.000 0.232 640 D C 0.479 176.782 176.300 0.005 0.000 1.071 640 D CA -0.350 53.653 54.000 0.004 0.000 0.832 640 D CB 2.032 42.834 40.800 0.003 0.000 1.086 640 D HN 0.184 nan 8.370 nan 0.000 0.504 641 V N 1.902 121.819 119.914 0.006 0.000 3.121 641 V HA 0.372 4.492 4.120 0.000 0.000 0.344 641 V C 1.564 177.662 176.094 0.007 0.000 1.390 641 V CA 0.347 62.651 62.300 0.007 0.000 1.177 641 V CB 0.061 31.889 31.823 0.007 0.000 1.163 641 V HN 0.480 nan 8.190 nan 0.000 0.484 642 A N 1.811 124.635 122.820 0.006 0.000 1.877 642 A HA -0.054 4.266 4.320 0.000 0.000 0.216 642 A C 2.179 179.768 177.584 0.007 0.000 1.186 642 A CA 2.536 54.577 52.037 0.006 0.000 0.620 642 A CB -0.511 18.492 19.000 0.005 0.000 0.822 642 A HN 1.301 nan 8.150 nan 0.000 0.443 643 V N -2.800 117.119 119.914 0.009 0.000 3.471 643 V HA 0.183 4.303 4.120 0.000 0.000 0.258 643 V C 0.232 176.334 176.094 0.013 0.000 1.192 643 V CA 0.281 62.587 62.300 0.010 0.000 1.116 643 V CB -0.704 31.125 31.823 0.010 0.000 0.792 643 V HN 0.327 nan 8.190 nan 0.000 0.459 644 E N 2.413 122.622 120.200 0.014 0.000 2.366 644 E HA 0.356 4.706 4.350 0.000 0.000 0.266 644 E C 0.297 176.909 176.600 0.020 0.000 1.015 644 E CA 0.305 56.717 56.400 0.019 0.000 0.906 644 E CB 0.831 30.543 29.700 0.019 0.000 0.979 644 E HN 0.499 nan 8.360 nan 0.000 0.443 645 S N 1.438 117.152 115.700 0.025 0.000 2.652 645 S HA 0.811 5.281 4.470 0.000 0.000 0.270 645 S C 0.206 174.825 174.600 0.031 0.000 1.243 645 S CA 0.028 58.242 58.200 0.023 0.000 0.999 645 S CB 1.301 64.514 63.200 0.022 0.000 0.973 645 S HN 0.741 nan 8.310 nan 0.000 0.544 646 G N 0.791 109.607 108.800 0.026 0.000 2.334 646 G HA2 0.003 3.963 3.960 0.000 0.000 0.566 646 G HA3 0.003 3.963 3.960 0.000 0.000 0.566 646 G C -0.432 174.480 174.900 0.020 0.000 1.413 646 G CA -0.651 44.467 45.100 0.031 0.000 0.993 646 G HN 0.550 nan 8.290 nan 0.000 0.642 647 D N -0.659 119.752 120.400 0.018 0.000 2.183 647 D HA 0.033 4.673 4.640 0.000 0.000 0.203 647 D C 1.126 177.432 176.300 0.009 0.000 0.969 647 D CA 1.338 55.345 54.000 0.011 0.000 0.842 647 D CB 0.567 41.373 40.800 0.009 0.000 0.957 647 D HN 0.381 nan 8.370 nan 0.000 0.484 648 I N 0.852 121.428 120.570 0.010 0.000 2.533 648 I HA 0.194 4.364 4.170 0.000 0.000 0.290 648 I C -0.899 175.225 176.117 0.011 0.000 1.056 648 I CA -0.762 60.543 61.300 0.008 0.000 1.057 648 I CB 3.138 41.139 38.000 0.003 0.000 1.240 648 I HN -0.394 nan 8.210 nan 0.000 0.423 649 V N 6.757 126.678 119.914 0.011 0.000 2.448 649 V HA 0.453 4.573 4.120 0.000 0.000 0.295 649 V C -0.182 175.919 176.094 0.011 0.000 1.025 649 V CA -0.562 61.746 62.300 0.013 0.000 0.859 649 V CB 1.942 33.773 31.823 0.013 0.000 0.988 649 V HN 0.453 nan 8.190 nan 0.000 0.431 650 L N 5.263 126.493 121.223 0.013 0.000 2.282 650 L HA 0.438 4.778 4.340 0.000 0.000 0.288 650 L C 1.025 177.903 176.870 0.012 0.000 1.033 650 L CA -0.635 54.213 54.840 0.013 0.000 0.807 650 L CB 1.464 43.534 42.059 0.018 0.000 1.209 650 L HN 0.503 nan 8.230 nan 0.000 0.423 651 I N 1.294 121.870 120.570 0.009 0.000 2.252 651 I HA -0.074 4.096 4.170 0.000 0.000 0.245 651 I C 1.572 177.692 176.117 0.006 0.000 1.102 651 I CA 1.219 62.523 61.300 0.007 0.000 1.385 651 I CB -0.699 37.304 38.000 0.005 0.000 1.064 651 I HN 0.670 nan 8.210 nan 0.000 0.414 652 R N 1.182 121.686 120.500 0.007 0.000 2.577 652 R HA 0.069 4.410 4.340 0.000 0.000 0.269 652 R C 0.670 176.974 176.300 0.005 0.000 1.084 652 R CA -0.479 55.623 56.100 0.004 0.000 1.163 652 R CB 0.656 30.958 30.300 0.003 0.000 1.100 652 R HN 0.095 nan 8.270 nan 0.000 0.547 653 D N 0.126 120.526 120.400 0.000 0.000 2.347 653 D HA -0.072 4.568 4.640 0.000 0.000 0.213 653 D C -0.084 176.214 176.300 -0.005 0.000 0.985 653 D CA 0.811 54.809 54.000 -0.003 0.000 0.879 653 D CB -0.014 40.780 40.800 -0.010 0.000 0.919 653 D HN 0.384 nan 8.370 nan 0.000 0.526 654 D N 0.946 121.344 120.400 -0.004 0.000 2.412 654 D HA -0.026 4.614 4.640 0.000 0.000 0.257 654 D C 1.442 177.744 176.300 0.004 0.000 1.217 654 D CA -0.018 53.978 54.000 -0.008 0.000 0.897 654 D CB 0.777 41.573 40.800 -0.005 0.000 1.132 654 D HN 0.061 nan 8.370 nan 0.000 0.493 655 L N 3.876 125.092 121.223 -0.011 0.000 2.275 655 L HA -0.092 4.248 4.340 0.000 0.000 0.215 655 L C 2.344 179.239 176.870 0.042 0.000 1.119 655 L CA 0.646 55.494 54.840 0.014 0.000 0.790 655 L CB -0.142 41.860 42.059 -0.096 0.000 0.919 655 L HN 0.313 nan 8.230 nan 0.000 0.443 656 R N -0.129 120.379 120.500 0.013 0.000 2.237 656 R HA -0.125 4.215 4.340 0.000 0.000 0.219 656 R C 1.373 177.692 176.300 0.031 0.000 1.080 656 R CA 0.823 56.937 56.100 0.022 0.000 0.995 656 R CB -0.276 30.027 30.300 0.005 0.000 0.875 656 R HN 0.320 nan 8.270 nan 0.000 0.462 657 D N -0.029 120.390 120.400 0.031 0.000 2.264 657 D HA -0.091 4.549 4.640 0.000 0.000 0.208 657 D C 1.742 178.065 176.300 0.038 0.000 0.966 657 D CA 0.729 54.746 54.000 0.029 0.000 0.864 657 D CB 0.071 40.884 40.800 0.023 0.000 0.933 657 D HN 0.001 nan 8.370 nan 0.000 0.499 658 V N 0.283 120.236 119.914 0.065 0.000 2.307 658 V HA -0.192 3.928 4.120 0.000 0.000 0.245 658 V C 2.580 178.705 176.094 0.051 0.000 1.045 658 V CA 0.956 63.295 62.300 0.066 0.000 1.024 658 V CB -0.416 31.489 31.823 0.137 0.000 0.651 658 V HN 0.076 nan 8.190 nan 0.000 0.449 659 V N 0.463 120.417 119.914 0.066 0.000 2.332 659 V HA -0.289 3.831 4.120 0.000 0.000 0.248 659 V C 2.753 178.863 176.094 0.028 0.000 1.055 659 V CA 2.069 64.397 62.300 0.047 0.000 1.038 659 V CB -1.229 30.622 31.823 0.047 0.000 0.651 659 V HN 0.561 nan 8.190 nan 0.000 0.450 660 A N 0.073 122.907 122.820 0.024 0.000 1.892 660 A HA -0.219 4.101 4.320 0.000 0.000 0.218 660 A C 2.440 180.032 177.584 0.013 0.000 1.188 660 A CA 2.504 54.551 52.037 0.016 0.000 0.631 660 A CB -0.895 18.113 19.000 0.014 0.000 0.822 660 A HN 0.606 nan 8.150 nan 0.000 0.447 661 A N -0.231 122.597 122.820 0.013 0.000 1.877 661 A HA -0.074 4.246 4.320 0.000 0.000 0.216 661 A C 2.134 179.721 177.584 0.005 0.000 1.186 661 A CA 1.571 53.612 52.037 0.007 0.000 0.620 661 A CB -0.622 18.381 19.000 0.005 0.000 0.822 661 A HN 0.514 nan 8.150 nan 0.000 0.443 662 I N -0.667 119.906 120.570 0.005 0.000 2.315 662 I HA -0.293 3.877 4.170 0.000 0.000 0.248 662 I C 2.737 178.857 176.117 0.006 0.000 1.117 662 I CA 1.412 62.713 61.300 0.003 0.000 1.404 662 I CB -0.428 37.573 38.000 0.002 0.000 1.071 662 I HN 0.420 nan 8.210 nan 0.000 0.419 663 Q N 0.167 119.972 119.800 0.009 0.000 2.167 663 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 663 Q C 2.270 178.273 176.000 0.006 0.000 0.970 663 Q CA 1.222 57.031 55.803 0.008 0.000 0.855 663 Q CB -0.151 28.593 28.738 0.010 0.000 0.911 663 Q HN 0.383 nan 8.270 nan 0.000 0.438 664 L N 0.662 121.889 121.223 0.006 0.000 2.046 664 L HA -0.184 4.156 4.340 0.000 0.000 0.208 664 L C 2.372 179.244 176.870 0.004 0.000 1.077 664 L CA 2.187 57.030 54.840 0.005 0.000 0.747 664 L CB -0.723 41.339 42.059 0.005 0.000 0.896 664 L HN 0.209 nan 8.230 nan 0.000 0.432 665 S N -0.630 115.072 115.700 0.003 0.000 2.368 665 S HA -0.222 4.248 4.470 0.000 0.000 0.225 665 S C 2.140 176.741 174.600 0.003 0.000 1.030 665 S CA 1.108 59.309 58.200 0.002 0.000 0.999 665 S CB -0.550 62.651 63.200 0.001 0.000 0.844 665 S HN 0.542 nan 8.310 nan 0.000 0.459 666 R N 1.309 121.811 120.500 0.003 0.000 2.070 666 R HA 0.011 4.351 4.340 0.000 0.000 0.233 666 R C 2.658 178.960 176.300 0.004 0.000 1.137 666 R CA 1.631 57.733 56.100 0.004 0.000 0.945 666 R CB -0.408 29.895 30.300 0.005 0.000 0.845 666 R HN 0.507 nan 8.270 nan 0.000 0.430 667 K N 0.222 120.625 120.400 0.004 0.000 2.063 667 K HA -0.146 4.174 4.320 0.000 0.000 0.208 667 K C 1.857 178.459 176.600 0.003 0.000 1.048 667 K CA 1.998 58.287 56.287 0.003 0.000 0.928 667 K CB -0.014 32.488 32.500 0.004 0.000 0.713 667 K HN 0.102 nan 8.250 nan 0.000 0.442 668 T N 0.913 115.469 114.554 0.003 0.000 2.777 668 T HA -0.079 4.271 4.350 0.000 0.000 0.266 668 T C 1.608 176.310 174.700 0.002 0.000 1.040 668 T CA 1.115 63.217 62.100 0.002 0.000 1.141 668 T CB -0.008 68.861 68.868 0.002 0.000 0.868 668 T HN 0.166 nan 8.240 nan 0.000 0.444 669 M N 1.947 121.549 119.600 0.002 0.000 2.492 669 M HA 0.169 4.649 4.480 0.000 0.000 0.262 669 M C 1.521 177.823 176.300 0.002 0.000 1.090 669 M CA 0.241 55.542 55.300 0.002 0.000 1.110 669 M CB -1.268 31.334 32.600 0.002 0.000 1.407 669 M HN 0.265 nan 8.290 nan 0.000 0.470 670 S N 0.000 115.701 115.700 0.002 0.000 2.498 670 S HA 0.000 4.470 4.470 0.000 0.000 0.327 670 S CA 0.000 58.202 58.200 0.002 0.000 1.107 670 S CB 0.000 63.202 63.200 0.003 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517