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 3bg8_1_A DATA FIRST_RESID 370 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TSPTQRHLcG GSIIGNQWIL TAAHcFYGVE DATA SEQUENCE SPKILRVYSG ILNQSEIKED TSFFGVQEII IHDQYKMAES GYDIALLKLE DATA SEQUENCE TTVNYTDSQR PISLPSKGER NVIYTDcWVT GWGYRKLRDK IQNTLQKAKI DATA SEQUENCE PLVTNEEcQK RYRGHKITHK MIcAGYREGG KDAcKGDSGG PLScKHNEVW DATA SEQUENCE HLVGITSWGE GcAQRERPGV YTNVVEYVDW ILEKTQAV 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 370 I HA 0.000 nan 4.170 nan 0.000 0.288 370 I C 0.000 176.146 176.117 0.048 0.000 1.063 370 I CA 0.000 61.320 61.300 0.034 0.000 1.566 370 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 371 V N 4.327 124.272 119.914 0.052 0.000 2.439 371 V HA 0.654 4.773 4.120 -0.000 0.000 0.282 371 V C 1.180 177.297 176.094 0.038 0.000 1.039 371 V CA 0.758 63.087 62.300 0.049 0.000 0.913 371 V CB 1.215 33.069 31.823 0.052 0.000 0.983 371 V HN 1.156 nan 8.190 nan 0.000 0.460 372 G N 3.567 112.383 108.800 0.027 0.000 2.143 372 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.248 372 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.248 372 G C 0.452 175.367 174.900 0.026 0.000 0.991 372 G CA 0.116 45.224 45.100 0.014 0.000 0.689 372 G HN 1.295 nan 8.290 nan 0.000 0.522 373 G N -1.224 107.600 108.800 0.041 0.000 2.642 373 G HA2 0.931 4.891 3.960 -0.000 0.000 0.291 373 G HA3 0.931 4.891 3.960 -0.000 0.000 0.291 373 G C 0.140 175.082 174.900 0.069 0.000 1.345 373 G CA 0.673 45.813 45.100 0.067 0.000 1.043 373 G HN 1.436 nan 8.290 nan 0.000 0.528 374 T N -3.761 110.850 114.554 0.096 0.000 2.865 374 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 374 T C -0.032 174.707 174.700 0.065 0.000 1.119 374 T CA -0.059 62.089 62.100 0.080 0.000 1.007 374 T CB 1.403 70.333 68.868 0.104 0.000 1.225 374 T HN 1.318 nan 8.240 nan 0.000 0.515 375 A N 1.633 124.479 122.820 0.043 0.000 2.477 375 A HA 0.555 4.875 4.320 -0.000 0.000 0.246 375 A C 0.701 178.306 177.584 0.035 0.000 1.078 375 A CA -0.390 51.660 52.037 0.023 0.000 0.770 375 A CB -0.534 18.477 19.000 0.018 0.000 1.011 375 A HN 0.844 nan 8.150 nan 0.000 0.494 376 S N 0.489 116.205 115.700 0.026 0.000 2.592 376 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 376 S C 0.343 174.924 174.600 -0.031 0.000 1.326 376 S CA -0.632 57.596 58.200 0.046 0.000 1.024 376 S CB 0.967 64.243 63.200 0.127 0.000 0.921 376 S HN 0.568 nan 8.310 nan 0.000 0.527 377 V N 3.074 122.923 119.914 -0.108 0.000 2.614 377 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 377 V C 0.949 176.953 176.094 -0.149 0.000 1.049 377 V CA -0.332 61.887 62.300 -0.134 0.000 1.038 377 V CB 0.442 32.152 31.823 -0.188 0.000 0.980 377 V HN 0.741 nan 8.190 nan 0.000 0.481 378 R N 3.243 123.686 120.500 -0.094 0.000 2.504 378 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 378 R C 1.259 177.479 176.300 -0.133 0.000 0.974 378 R CA 1.133 57.187 56.100 -0.077 0.000 1.077 378 R CB -0.256 30.023 30.300 -0.035 0.000 0.926 378 R HN 1.166 nan 8.270 nan 0.000 0.407 379 G N 3.278 111.991 108.800 -0.144 0.000 2.184 379 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 379 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 379 G C 0.550 175.231 174.900 -0.365 0.000 0.975 379 G CA 0.695 45.678 45.100 -0.195 0.000 0.642 379 G HN 0.850 nan 8.290 nan 0.000 0.536 380 E N -1.091 118.793 120.200 -0.527 0.000 2.427 380 E HA 0.097 4.446 4.350 -0.000 0.000 0.196 380 E C 0.798 176.550 176.600 -1.413 0.000 1.028 380 E CA 0.155 56.008 56.400 -0.911 0.000 0.864 380 E CB -0.071 29.020 29.700 -1.015 0.000 0.813 380 E HN 0.709 nan 8.360 nan 0.000 0.514 381 W N 1.412 122.252 121.300 -0.767 0.000 1.950 381 W HA 0.353 5.013 4.660 -0.001 0.000 0.289 381 W C -2.059 173.747 176.519 -1.189 0.000 0.883 381 W CA -1.900 54.647 57.345 -1.330 0.000 2.031 381 W CB 1.310 30.181 29.460 -0.982 0.000 2.266 381 W HN -0.005 nan 8.180 nan 0.000 0.400 382 P HA -0.133 nan 4.420 nan 0.000 0.237 382 P C 0.770 178.015 177.300 -0.091 0.000 1.178 382 P CA 1.088 64.008 63.100 -0.300 0.000 0.766 382 P CB -0.019 31.590 31.700 -0.151 0.000 0.876 383 W N -0.124 121.194 121.300 0.031 0.000 3.003 383 W HA 0.301 4.961 4.660 -0.001 0.000 0.257 383 W C 0.716 177.296 176.519 0.102 0.000 1.308 383 W CA -0.430 56.942 57.345 0.046 0.000 1.529 383 W CB -1.300 28.173 29.460 0.022 0.000 1.115 383 W HN -0.133 nan 8.180 nan 0.000 0.659 384 Q N 2.905 122.646 119.800 -0.098 0.000 2.304 384 Q HA 0.334 4.674 4.340 -0.000 0.000 0.260 384 Q C -0.190 175.963 176.000 0.256 0.000 0.965 384 Q CA -0.332 55.525 55.803 0.090 0.000 0.898 384 Q CB 1.184 29.875 28.738 -0.078 0.000 1.196 384 Q HN 0.226 nan 8.270 nan 0.000 0.402 385 V N 0.840 120.953 119.914 0.333 0.000 3.019 385 V HA 0.779 4.898 4.120 -0.000 0.000 0.317 385 V C -0.330 176.029 176.094 0.442 0.000 1.094 385 V CA -0.671 61.844 62.300 0.359 0.000 1.000 385 V CB 1.857 33.841 31.823 0.268 0.000 1.060 385 V HN 0.789 nan 8.190 nan 0.000 0.443 386 T N 3.028 117.753 114.554 0.286 0.000 2.758 386 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 386 T C -0.952 173.904 174.700 0.261 0.000 0.981 386 T CA -0.393 61.825 62.100 0.198 0.000 0.965 386 T CB 0.773 69.462 68.868 -0.299 0.000 0.927 386 T HN 0.956 nan 8.240 nan 0.000 0.448 387 L N 6.699 128.034 121.223 0.186 0.000 2.264 387 L HA 0.512 4.851 4.340 -0.000 0.000 0.289 387 L C -0.384 176.588 176.870 0.170 0.000 1.044 387 L CA -0.160 54.778 54.840 0.163 0.000 0.807 387 L CB 0.577 42.680 42.059 0.074 0.000 1.192 387 L HN 0.755 nan 8.230 nan 0.000 0.425 388 H N 2.402 121.495 119.070 0.038 0.000 2.533 388 H HA 0.367 4.923 4.556 -0.000 0.000 0.343 388 H C -0.653 174.665 175.328 -0.016 0.000 1.160 388 H CA -0.781 55.269 56.048 0.002 0.000 1.218 388 H CB 2.035 31.852 29.762 0.090 0.000 1.566 388 H HN 0.599 nan 8.280 nan 0.000 0.522 389 T N -0.016 114.559 114.554 0.035 0.000 2.895 389 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 389 T C 1.105 175.812 174.700 0.012 0.000 1.014 389 T CA -0.521 61.590 62.100 0.019 0.000 1.037 389 T CB 0.914 69.776 68.868 -0.010 0.000 1.006 389 T HN 0.785 nan 8.240 nan 0.000 0.468 390 T N 0.215 114.770 114.554 0.001 0.000 3.086 390 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 390 T C 0.724 175.419 174.700 -0.008 0.000 1.074 390 T CA -0.289 61.804 62.100 -0.010 0.000 0.988 390 T CB 0.134 68.982 68.868 -0.034 0.000 0.988 390 T HN 0.399 nan 8.240 nan 0.000 0.530 391 S N 2.274 117.972 115.700 -0.004 0.000 2.449 391 S HA 0.513 4.983 4.470 -0.000 0.000 0.310 391 S C -1.531 173.067 174.600 -0.003 0.000 1.096 391 S CA -1.562 56.636 58.200 -0.002 0.000 1.095 391 S CB 1.674 64.875 63.200 0.002 0.000 1.007 391 S HN 0.094 nan 8.310 nan 0.000 0.474 392 P HA 0.091 nan 4.420 nan 0.000 0.219 392 P C 0.448 177.746 177.300 -0.002 0.000 1.154 392 P CA 0.747 63.847 63.100 0.000 0.000 0.826 392 P CB -0.152 31.550 31.700 0.003 0.000 0.795 393 T N -3.910 110.641 114.554 -0.005 0.000 2.907 393 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 393 T C -0.449 174.243 174.700 -0.013 0.000 1.066 393 T CA -0.895 61.201 62.100 -0.007 0.000 1.012 393 T CB 1.777 70.641 68.868 -0.006 0.000 1.184 393 T HN -0.081 nan 8.240 nan 0.000 0.522 394 Q N 0.899 120.695 119.800 -0.007 0.000 2.332 394 Q HA 0.414 4.753 4.340 -0.000 0.000 0.263 394 Q C -0.217 175.753 176.000 -0.049 0.000 0.979 394 Q CA -0.379 55.425 55.803 0.002 0.000 0.885 394 Q CB 0.427 29.195 28.738 0.051 0.000 1.218 394 Q HN 0.766 nan 8.270 nan 0.000 0.405 395 R N 1.326 121.739 120.500 -0.145 0.000 2.692 395 R HA 0.237 4.577 4.340 -0.000 0.000 0.269 395 R C -1.455 174.482 176.300 -0.605 0.000 1.030 395 R CA -0.993 54.933 56.100 -0.290 0.000 0.882 395 R CB 0.495 30.715 30.300 -0.133 0.000 1.250 395 R HN 0.706 nan 8.270 nan 0.000 0.465 396 H N 1.200 119.776 119.070 -0.823 0.000 2.964 396 H HA 0.077 4.633 4.556 -0.000 0.000 0.328 396 H C 0.192 175.367 175.328 -0.255 0.000 1.030 396 H CA 0.134 55.804 56.048 -0.631 0.000 1.445 396 H CB 1.066 30.601 29.762 -0.377 0.000 1.449 396 H HN 0.584 nan 8.280 nan 0.000 0.581 397 L N 3.992 124.856 121.223 -0.598 0.000 2.349 397 L HA 0.320 4.659 4.340 -0.000 0.000 0.200 397 L C -0.205 176.326 176.870 -0.566 0.000 1.064 397 L CA 0.884 55.465 54.840 -0.432 0.000 0.821 397 L CB 0.451 42.339 42.059 -0.285 0.000 1.027 397 L HN 0.699 nan 8.230 nan 0.000 0.476 398 c N -1.757 116.399 118.600 -0.741 0.000 3.306 398 c HA 0.691 5.261 4.570 -0.000 0.000 0.335 398 c C 0.403 174.412 174.090 -0.135 0.000 1.382 398 c CA -0.805 55.301 56.329 -0.372 0.000 1.254 398 c CB 0.923 43.246 42.510 -0.311 0.000 1.555 398 c HN 0.534 nan 8.230 nan 0.000 0.463 399 G N -0.075 108.806 108.800 0.135 0.000 2.547 399 G HA2 0.711 4.671 3.960 -0.000 0.000 0.291 399 G HA3 0.711 4.671 3.960 -0.000 0.000 0.291 399 G C -0.156 174.855 174.900 0.184 0.000 1.211 399 G CA 0.405 45.672 45.100 0.278 0.000 0.950 399 G HN 1.454 nan 8.290 nan 0.000 0.504 400 G N -1.751 107.190 108.800 0.235 0.000 2.559 400 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 400 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 400 G C -1.354 173.695 174.900 0.248 0.000 1.424 400 G CA -0.327 44.900 45.100 0.212 0.000 0.786 400 G HN 0.848 nan 8.290 nan 0.000 0.485 401 S N -0.483 115.362 115.700 0.242 0.000 2.538 401 S HA 0.514 4.983 4.470 -0.000 0.000 0.288 401 S C -0.123 174.624 174.600 0.246 0.000 1.108 401 S CA -0.467 57.907 58.200 0.290 0.000 0.971 401 S CB 1.410 64.772 63.200 0.270 0.000 1.041 401 S HN 0.552 nan 8.310 nan 0.000 0.483 402 I N 3.869 124.597 120.570 0.264 0.000 2.505 402 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 402 I C 1.061 177.286 176.117 0.180 0.000 1.104 402 I CA 0.280 61.706 61.300 0.209 0.000 1.387 402 I CB 0.256 38.374 38.000 0.197 0.000 1.404 402 I HN 0.724 nan 8.210 nan 0.000 0.528 403 I N 2.486 123.168 120.570 0.186 0.000 4.227 403 I HA 0.571 4.741 4.170 -0.000 0.000 0.334 403 I C 0.685 176.911 176.117 0.182 0.000 1.341 403 I CA -0.140 61.246 61.300 0.143 0.000 1.123 403 I CB 0.605 38.676 38.000 0.118 0.000 1.097 403 I HN 0.523 nan 8.210 nan 0.000 0.399 404 G N 0.618 109.587 108.800 0.281 0.000 2.608 404 G HA2 0.204 4.164 3.960 -0.000 0.000 0.291 404 G HA3 0.204 4.164 3.960 -0.000 0.000 0.291 404 G C -0.930 174.179 174.900 0.349 0.000 1.425 404 G CA -0.556 44.756 45.100 0.353 0.000 0.787 404 G HN -0.018 nan 8.290 nan 0.000 0.484 405 N N -0.790 118.062 118.700 0.254 0.000 2.381 405 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 405 N C 1.564 177.008 175.510 -0.110 0.000 1.025 405 N CA 1.056 54.105 53.050 -0.001 0.000 0.888 405 N CB 0.302 38.683 38.487 -0.178 0.000 0.965 405 N HN 0.481 nan 8.380 nan 0.000 0.438 406 Q N -1.405 118.316 119.800 -0.131 0.000 2.139 406 Q HA 0.167 4.506 4.340 -0.000 0.000 0.219 406 Q C -1.269 174.343 176.000 -0.646 0.000 0.805 406 Q CA -0.267 55.267 55.803 -0.448 0.000 1.024 406 Q CB 0.547 28.920 28.738 -0.608 0.000 1.163 406 Q HN 0.263 nan 8.270 nan 0.000 0.485 407 W N 0.814 122.098 121.300 -0.027 0.000 2.781 407 W HA 0.497 5.157 4.660 -0.000 0.000 0.333 407 W C -0.662 175.871 176.519 0.024 0.000 1.047 407 W CA -0.713 56.631 57.345 -0.002 0.000 1.236 407 W CB 1.291 30.757 29.460 0.010 0.000 1.394 407 W HN -0.112 nan 8.180 nan 0.000 0.466 408 I N 4.340 125.082 120.570 0.286 0.000 2.474 408 I HA 0.367 4.537 4.170 -0.000 0.000 0.294 408 I C -0.651 175.621 176.117 0.257 0.000 1.005 408 I CA -1.267 60.170 61.300 0.228 0.000 1.113 408 I CB 1.383 39.486 38.000 0.172 0.000 1.289 408 I HN 0.245 nan 8.210 nan 0.000 0.436 409 L N 5.534 126.892 121.223 0.225 0.000 2.295 409 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 409 L C 0.095 177.078 176.870 0.188 0.000 1.035 409 L CA 0.636 55.601 54.840 0.209 0.000 0.806 409 L CB 1.510 43.675 42.059 0.178 0.000 1.214 409 L HN 0.828 nan 8.230 nan 0.000 0.426 410 T N 2.899 117.563 114.554 0.184 0.000 2.618 410 T HA 0.830 5.180 4.350 -0.000 0.000 0.293 410 T C -1.448 173.306 174.700 0.090 0.000 1.093 410 T CA -0.030 62.160 62.100 0.150 0.000 1.061 410 T CB 1.118 70.108 68.868 0.203 0.000 1.498 410 T HN 0.768 nan 8.240 nan 0.000 0.494 411 A N 0.393 123.216 122.820 0.005 0.000 2.305 411 A HA 0.762 5.082 4.320 -0.000 0.000 0.322 411 A C 1.313 178.828 177.584 -0.115 0.000 1.187 411 A CA 0.170 52.147 52.037 -0.100 0.000 0.825 411 A CB 0.656 19.529 19.000 -0.212 0.000 1.164 411 A HN 1.157 nan 8.150 nan 0.000 0.498 412 A N 1.210 123.912 122.820 -0.196 0.000 1.972 412 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 412 A C 1.778 179.180 177.584 -0.304 0.000 1.169 412 A CA 1.763 53.623 52.037 -0.294 0.000 0.635 412 A CB -0.986 17.439 19.000 -0.958 0.000 0.810 412 A HN 1.093 nan 8.150 nan 0.000 0.446 413 H N -1.766 117.120 119.070 -0.307 0.000 2.521 413 H HA -0.073 4.483 4.556 -0.000 0.000 0.286 413 H C 1.670 176.957 175.328 -0.069 0.000 1.034 413 H CA 1.313 57.332 56.048 -0.048 0.000 1.278 413 H CB -0.736 29.074 29.762 0.079 0.000 1.386 413 H HN 0.407 nan 8.280 nan 0.000 0.567 414 c N 0.639 118.841 118.600 -0.663 0.000 2.437 414 c HA -0.036 4.534 4.570 -0.000 0.000 0.283 414 c C 1.624 175.256 174.090 -0.763 0.000 1.424 414 c CA 0.420 56.283 56.329 -0.777 0.000 1.782 414 c CB -1.692 40.175 42.510 -1.073 0.000 1.833 414 c HN 0.474 nan 8.230 nan 0.000 0.532 415 F N -1.638 118.303 119.950 -0.015 0.000 2.641 415 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 415 F C 0.826 176.673 175.800 0.077 0.000 1.098 415 F CA -0.703 57.309 58.000 0.019 0.000 1.318 415 F CB -0.600 38.396 39.000 -0.006 0.000 1.035 415 F HN 0.151 nan 8.300 nan 0.000 0.551 416 Y N 1.627 121.984 120.300 0.096 0.000 2.805 416 Y HA 0.258 4.807 4.550 -0.000 0.000 0.331 416 Y C 1.338 177.287 175.900 0.082 0.000 1.241 416 Y CA 0.537 58.704 58.100 0.111 0.000 1.546 416 Y CB 0.296 38.813 38.460 0.094 0.000 1.248 416 Y HN 0.389 nan 8.280 nan 0.000 0.559 417 G N 3.573 111.974 108.800 -0.664 0.000 2.189 417 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 417 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 417 G C -0.267 174.549 174.900 -0.140 0.000 0.975 417 G CA 0.249 45.070 45.100 -0.465 0.000 0.644 417 G HN 0.760 nan 8.290 nan 0.000 0.537 418 V N 1.228 121.128 119.914 -0.022 0.000 2.389 418 V HA 0.328 4.448 4.120 -0.000 0.000 0.264 418 V C 1.061 177.176 176.094 0.035 0.000 1.049 418 V CA 0.008 62.343 62.300 0.060 0.000 0.932 418 V CB 1.453 33.403 31.823 0.212 0.000 1.011 418 V HN 0.276 nan 8.190 nan 0.000 0.475 419 E N 2.138 122.343 120.200 0.009 0.000 2.452 419 E HA 0.155 4.505 4.350 -0.000 0.000 0.197 419 E C 0.620 177.223 176.600 0.005 0.000 1.022 419 E CA 0.244 56.644 56.400 -0.001 0.000 0.890 419 E CB 1.071 30.763 29.700 -0.014 0.000 0.918 419 E HN 0.583 nan 8.360 nan 0.000 0.496 420 S N 0.354 116.062 115.700 0.014 0.000 2.533 420 S HA 0.324 4.794 4.470 -0.000 0.000 0.271 420 S C -2.424 172.185 174.600 0.016 0.000 1.143 420 S CA -1.252 56.953 58.200 0.008 0.000 0.891 420 S CB 1.757 64.962 63.200 0.007 0.000 1.105 420 S HN -0.240 nan 8.310 nan 0.000 0.468 421 P HA 0.040 nan 4.420 nan 0.000 0.234 421 P C 0.639 177.952 177.300 0.022 0.000 1.167 421 P CA 0.522 63.625 63.100 0.004 0.000 0.763 421 P CB 0.046 31.732 31.700 -0.024 0.000 0.835 422 K N 0.429 120.840 120.400 0.018 0.000 2.283 422 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 422 K C 1.984 178.597 176.600 0.021 0.000 1.048 422 K CA 1.110 57.410 56.287 0.022 0.000 0.948 422 K CB -0.433 32.076 32.500 0.016 0.000 0.742 422 K HN 0.346 nan 8.250 nan 0.000 0.458 423 I N -1.626 118.957 120.570 0.022 0.000 3.793 423 I HA 0.108 4.278 4.170 -0.000 0.000 0.315 423 I C -0.006 176.120 176.117 0.016 0.000 1.275 423 I CA -0.099 61.209 61.300 0.013 0.000 1.214 423 I CB 0.027 38.037 38.000 0.018 0.000 1.018 423 I HN -0.129 nan 8.210 nan 0.000 0.439 424 L N 2.200 123.444 121.223 0.036 0.000 2.325 424 L HA 0.572 4.912 4.340 -0.000 0.000 0.279 424 L C -0.059 176.815 176.870 0.006 0.000 1.054 424 L CA -0.469 54.405 54.840 0.056 0.000 0.804 424 L CB 1.317 43.445 42.059 0.116 0.000 1.200 424 L HN 0.172 nan 8.230 nan 0.000 0.436 425 R N 1.912 122.403 120.500 -0.015 0.000 2.574 425 R HA 0.586 4.926 4.340 -0.000 0.000 0.288 425 R C -1.477 174.798 176.300 -0.042 0.000 1.004 425 R CA -0.745 55.263 56.100 -0.153 0.000 0.895 425 R CB 2.669 32.644 30.300 -0.541 0.000 1.191 425 R HN 0.282 nan 8.270 nan 0.000 0.444 426 V N 4.061 123.977 119.914 0.004 0.000 2.398 426 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 426 V C -1.005 175.095 176.094 0.011 0.000 1.026 426 V CA -0.632 61.730 62.300 0.104 0.000 0.868 426 V CB 1.081 33.020 31.823 0.193 0.000 0.982 426 V HN 0.582 nan 8.190 nan 0.000 0.443 427 Y N 2.683 123.062 120.300 0.132 0.000 2.335 427 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 427 Y C 0.672 176.678 175.900 0.176 0.000 0.977 427 Y CA -0.465 57.705 58.100 0.117 0.000 1.114 427 Y CB 2.092 40.496 38.460 -0.094 0.000 1.182 427 Y HN 0.695 nan 8.280 nan 0.000 0.463 428 S N 0.387 116.321 115.700 0.390 0.000 2.664 428 S HA 0.701 5.171 4.470 -0.000 0.000 0.304 428 S C 0.717 175.476 174.600 0.265 0.000 1.099 428 S CA -0.392 58.002 58.200 0.324 0.000 1.003 428 S CB 1.561 64.969 63.200 0.347 0.000 1.092 428 S HN 1.440 nan 8.310 nan 0.000 0.525 429 G N 0.378 109.305 108.800 0.212 0.000 2.198 429 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 429 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 429 G C -0.151 174.842 174.900 0.156 0.000 1.025 429 G CA 0.219 45.413 45.100 0.157 0.000 0.769 429 G HN 0.677 nan 8.290 nan 0.000 0.507 430 I N -0.135 120.564 120.570 0.214 0.000 2.392 430 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 430 I C 1.177 177.498 176.117 0.341 0.000 0.985 430 I CA -0.783 60.649 61.300 0.219 0.000 1.221 430 I CB 1.370 39.452 38.000 0.137 0.000 1.366 430 I HN 0.084 nan 8.210 nan 0.000 0.467 431 L N 6.712 128.088 121.223 0.256 0.000 2.356 431 L HA 0.304 4.644 4.340 -0.000 0.000 0.193 431 L C 0.416 177.529 176.870 0.404 0.000 1.087 431 L CA 1.199 56.204 54.840 0.274 0.000 0.817 431 L CB 0.024 42.157 42.059 0.123 0.000 1.035 431 L HN 0.590 nan 8.230 nan 0.000 0.482 432 N N -0.286 118.561 118.700 0.245 0.000 2.400 432 N HA 0.172 4.912 4.740 -0.000 0.000 0.288 432 N C 0.232 175.783 175.510 0.068 0.000 1.024 432 N CA -0.534 52.638 53.050 0.203 0.000 0.894 432 N CB 1.214 39.763 38.487 0.103 0.000 1.173 432 N HN 0.115 nan 8.380 nan 0.000 0.487 433 Q N 1.378 121.173 119.800 -0.010 0.000 2.234 433 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 433 Q C 2.057 177.990 176.000 -0.112 0.000 0.980 433 Q CA 1.444 57.139 55.803 -0.180 0.000 0.869 433 Q CB -0.624 27.992 28.738 -0.204 0.000 0.912 433 Q HN 0.890 nan 8.270 nan 0.000 0.436 434 S N 1.238 116.912 115.700 -0.044 0.000 2.465 434 S HA -0.182 4.288 4.470 -0.000 0.000 0.241 434 S C 1.693 176.265 174.600 -0.047 0.000 1.000 434 S CA 1.161 59.339 58.200 -0.037 0.000 0.964 434 S CB -0.236 62.959 63.200 -0.008 0.000 0.763 434 S HN 0.411 nan 8.310 nan 0.000 0.512 435 E N -0.081 120.088 120.200 -0.052 0.000 2.268 435 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 435 E C -0.204 176.336 176.600 -0.099 0.000 0.995 435 E CA 0.207 56.576 56.400 -0.051 0.000 0.836 435 E CB -0.062 29.622 29.700 -0.026 0.000 0.763 435 E HN 0.661 nan 8.360 nan 0.000 0.491 436 I N 1.492 121.948 120.570 -0.190 0.000 2.301 436 I HA 0.201 4.370 4.170 -0.000 0.000 0.292 436 I C 0.412 176.424 176.117 -0.175 0.000 1.046 436 I CA -0.131 60.980 61.300 -0.317 0.000 1.282 436 I CB 0.817 38.411 38.000 -0.677 0.000 1.409 436 I HN -0.074 nan 8.210 nan 0.000 0.484 437 K N 4.226 124.572 120.400 -0.090 0.000 2.349 437 K HA 0.465 4.785 4.320 -0.000 0.000 0.243 437 K C 0.581 177.192 176.600 0.019 0.000 1.058 437 K CA -0.557 55.712 56.287 -0.030 0.000 0.871 437 K CB 0.517 33.010 32.500 -0.011 0.000 1.337 437 K HN 0.609 nan 8.250 nan 0.000 0.469 438 E N 0.788 121.004 120.200 0.027 0.000 2.204 438 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 438 E C 0.475 177.125 176.600 0.085 0.000 0.990 438 E CA 1.607 58.039 56.400 0.054 0.000 0.821 438 E CB 0.216 29.938 29.700 0.035 0.000 0.750 438 E HN 0.733 nan 8.360 nan 0.000 0.477 439 D N -0.040 120.398 120.400 0.065 0.000 2.328 439 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 439 D C 0.069 176.417 176.300 0.079 0.000 1.072 439 D CA 0.058 54.095 54.000 0.063 0.000 0.850 439 D CB -0.109 40.711 40.800 0.033 0.000 0.922 439 D HN -0.234 nan 8.370 nan 0.000 0.516 440 T N 0.963 115.593 114.554 0.126 0.000 2.869 440 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 440 T C 0.390 175.231 174.700 0.236 0.000 0.987 440 T CA -0.542 61.656 62.100 0.164 0.000 1.109 440 T CB 1.144 70.115 68.868 0.171 0.000 0.932 440 T HN 0.276 nan 8.240 nan 0.000 0.518 441 S N 3.112 118.858 115.700 0.078 0.000 2.572 441 S HA 0.581 5.051 4.470 -0.000 0.000 0.279 441 S C -0.336 174.173 174.600 -0.153 0.000 1.341 441 S CA -0.718 57.407 58.200 -0.125 0.000 1.043 441 S CB -0.221 62.834 63.200 -0.242 0.000 0.887 441 S HN 0.647 nan 8.310 nan 0.000 0.516 442 F N -1.338 118.316 119.950 -0.493 0.000 2.664 442 F HA 0.809 5.336 4.527 -0.000 0.000 0.317 442 F C -1.577 173.788 175.800 -0.725 0.000 1.108 442 F CA -2.121 55.416 58.000 -0.773 0.000 0.957 442 F CB 0.741 39.088 39.000 -1.088 0.000 1.365 442 F HN 0.414 nan 8.300 nan 0.000 0.475 443 F N 1.396 121.279 119.950 -0.111 0.000 2.415 443 F HA 0.653 5.179 4.527 -0.000 0.000 0.348 443 F C 0.942 176.797 175.800 0.091 0.000 1.119 443 F CA -0.733 57.214 58.000 -0.089 0.000 1.069 443 F CB 1.470 40.430 39.000 -0.067 0.000 1.124 443 F HN 0.830 nan 8.300 nan 0.000 0.472 444 G N 1.708 110.621 108.800 0.189 0.000 2.606 444 G HA2 0.457 4.417 3.960 -0.000 0.000 0.252 444 G HA3 0.457 4.417 3.960 -0.000 0.000 0.252 444 G C -1.018 173.949 174.900 0.110 0.000 1.206 444 G CA -0.480 44.738 45.100 0.197 0.000 0.861 444 G HN 0.463 nan 8.290 nan 0.000 0.561 445 V N 0.901 120.857 119.914 0.071 0.000 2.384 445 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 445 V C 0.995 177.076 176.094 -0.021 0.000 1.020 445 V CA -0.385 61.922 62.300 0.012 0.000 0.850 445 V CB 1.346 33.183 31.823 0.023 0.000 0.987 445 V HN 0.989 nan 8.190 nan 0.000 0.436 446 Q N 3.192 122.952 119.800 -0.067 0.000 2.163 446 Q HA 0.140 4.480 4.340 -0.000 0.000 0.198 446 Q C 0.560 176.519 176.000 -0.067 0.000 0.954 446 Q CA 0.990 56.750 55.803 -0.071 0.000 0.851 446 Q CB 0.630 29.302 28.738 -0.110 0.000 0.928 446 Q HN 0.821 nan 8.270 nan 0.000 0.459 447 E N -0.247 119.902 120.200 -0.084 0.000 2.352 447 E HA 0.346 4.696 4.350 -0.000 0.000 0.280 447 E C -1.624 174.927 176.600 -0.081 0.000 0.930 447 E CA -0.427 55.934 56.400 -0.065 0.000 0.765 447 E CB 1.553 31.230 29.700 -0.039 0.000 1.219 447 E HN 0.155 nan 8.360 nan 0.000 0.434 448 I N 5.031 125.533 120.570 -0.113 0.000 2.339 448 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 448 I C -0.365 175.693 176.117 -0.099 0.000 0.994 448 I CA -0.581 60.591 61.300 -0.214 0.000 1.191 448 I CB 1.156 38.913 38.000 -0.406 0.000 1.343 448 I HN 0.393 nan 8.210 nan 0.000 0.458 449 I N 7.602 128.162 120.570 -0.016 0.000 2.359 449 I HA 0.404 4.574 4.170 -0.000 0.000 0.284 449 I C -0.258 175.972 176.117 0.188 0.000 1.018 449 I CA -0.304 61.051 61.300 0.091 0.000 1.173 449 I CB 1.017 39.081 38.000 0.107 0.000 1.326 449 I HN 0.402 nan 8.210 nan 0.000 0.462 450 I N 4.923 125.592 120.570 0.164 0.000 2.392 450 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 450 I C 0.647 176.947 176.117 0.305 0.000 0.985 450 I CA -0.734 60.678 61.300 0.186 0.000 1.221 450 I CB 1.012 39.077 38.000 0.109 0.000 1.366 450 I HN 0.522 nan 8.210 nan 0.000 0.467 451 H N 5.667 124.811 119.070 0.122 0.000 3.094 451 H HA -0.075 4.480 4.556 -0.000 0.000 0.320 451 H C 0.403 175.801 175.328 0.116 0.000 1.000 451 H CA 0.353 56.406 56.048 0.009 0.000 1.413 451 H CB 0.890 30.407 29.762 -0.408 0.000 1.405 451 H HN 0.693 nan 8.280 nan 0.000 0.586 452 D N 2.366 122.822 120.400 0.092 0.000 2.350 452 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 452 D C 1.089 177.459 176.300 0.117 0.000 0.968 452 D CA 1.011 55.083 54.000 0.121 0.000 0.894 452 D CB -0.049 40.784 40.800 0.055 0.000 0.909 452 D HN 0.596 nan 8.370 nan 0.000 0.520 453 Q N -1.288 118.626 119.800 0.191 0.000 2.360 453 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 453 Q C -0.329 175.572 176.000 -0.164 0.000 0.915 453 Q CA -0.381 55.290 55.803 -0.219 0.000 0.943 453 Q CB 0.100 28.295 28.738 -0.905 0.000 1.064 453 Q HN 0.428 nan 8.270 nan 0.000 0.511 454 Y N 1.597 121.889 120.300 -0.014 0.000 2.526 454 Y HA -0.085 4.465 4.550 -0.000 0.000 0.330 454 Y C 0.610 176.533 175.900 0.038 0.000 1.156 454 Y CA 0.781 58.910 58.100 0.049 0.000 1.419 454 Y CB 0.479 38.996 38.460 0.095 0.000 1.250 454 Y HN -0.176 nan 8.280 nan 0.000 0.540 455 K N 5.188 125.042 120.400 -0.910 0.000 2.494 455 K HA 0.272 4.592 4.320 -0.000 0.000 0.201 455 K C -0.721 175.264 176.600 -1.025 0.000 1.338 455 K CA 0.423 56.248 56.287 -0.770 0.000 0.935 455 K CB 0.641 32.936 32.500 -0.342 0.000 1.514 455 K HN 0.767 nan 8.250 nan 0.000 0.490 456 M N -2.413 116.683 119.600 -0.840 0.000 2.644 456 M HA 0.559 5.039 4.480 -0.000 0.000 0.273 456 M C -0.050 176.190 176.300 -0.101 0.000 1.253 456 M CA -0.641 54.412 55.300 -0.412 0.000 0.852 456 M CB 1.729 34.179 32.600 -0.249 0.000 1.708 456 M HN -0.032 nan 8.290 nan 0.000 0.471 457 A N 0.725 123.574 122.820 0.047 0.000 1.892 457 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 457 A C 1.617 179.004 177.584 -0.329 0.000 1.188 457 A CA 2.460 54.498 52.037 0.002 0.000 0.631 457 A CB -1.076 17.800 19.000 -0.206 0.000 0.822 457 A HN 0.976 nan 8.150 nan 0.000 0.447 458 E N -0.261 119.510 120.200 -0.715 0.000 2.418 458 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 458 E C 1.457 177.756 176.600 -0.501 0.000 1.026 458 E CA 0.795 56.460 56.400 -1.226 0.000 0.862 458 E CB -0.021 28.978 29.700 -1.167 0.000 0.799 458 E HN 0.487 nan 8.360 nan 0.000 0.518 459 S N -0.205 115.343 115.700 -0.255 0.000 2.556 459 S HA 0.264 4.734 4.470 -0.000 0.000 0.216 459 S C 0.535 175.142 174.600 0.012 0.000 0.970 459 S CA 0.299 58.440 58.200 -0.098 0.000 0.912 459 S CB 0.623 63.759 63.200 -0.106 0.000 0.790 459 S HN 0.490 nan 8.310 nan 0.000 0.504 460 G N 0.520 109.340 108.800 0.033 0.000 2.660 460 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.247 460 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.247 460 G C -0.354 174.627 174.900 0.136 0.000 1.328 460 G CA -0.396 44.726 45.100 0.036 0.000 0.884 460 G HN 0.334 nan 8.290 nan 0.000 0.531 461 Y N -1.628 118.663 120.300 -0.015 0.000 4.079 461 Y HA -0.187 4.363 4.550 -0.000 0.000 0.223 461 Y C 1.053 176.879 175.900 -0.123 0.000 1.155 461 Y CA 1.343 59.328 58.100 -0.192 0.000 1.805 461 Y CB -1.199 37.118 38.460 -0.239 0.000 1.571 461 Y HN 0.766 nan 8.280 nan 0.000 0.654 462 D N 1.702 122.102 120.400 -0.000 0.000 2.558 462 D HA 0.445 5.085 4.640 -0.000 0.000 0.221 462 D C -0.237 175.942 176.300 -0.201 0.000 1.143 462 D CA 0.321 54.313 54.000 -0.013 0.000 1.010 462 D CB -0.263 40.628 40.800 0.153 0.000 1.068 462 D HN 0.432 nan 8.370 nan 0.000 0.511 463 I N 1.062 121.452 120.570 -0.300 0.000 2.722 463 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 463 I C -1.831 174.198 176.117 -0.146 0.000 1.267 463 I CA -0.528 60.590 61.300 -0.302 0.000 1.036 463 I CB 1.654 39.257 38.000 -0.661 0.000 1.281 463 I HN 0.257 nan 8.210 nan 0.000 0.423 464 A N 7.141 130.006 122.820 0.076 0.000 2.572 464 A HA 0.838 5.157 4.320 -0.000 0.000 0.295 464 A C -2.093 175.675 177.584 0.307 0.000 1.072 464 A CA -0.541 51.632 52.037 0.227 0.000 0.691 464 A CB 1.795 20.883 19.000 0.147 0.000 1.291 464 A HN 0.621 nan 8.150 nan 0.000 0.404 465 L N 1.143 122.556 121.223 0.317 0.000 2.334 465 L HA 0.584 4.923 4.340 -0.000 0.000 0.276 465 L C -0.918 176.081 176.870 0.214 0.000 1.014 465 L CA -0.502 54.511 54.840 0.287 0.000 0.815 465 L CB 1.768 43.977 42.059 0.250 0.000 1.268 465 L HN 0.609 nan 8.230 nan 0.000 0.428 466 L N 3.415 124.772 121.223 0.223 0.000 2.287 466 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 466 L C -0.128 176.755 176.870 0.022 0.000 1.022 466 L CA -0.510 54.382 54.840 0.086 0.000 0.814 466 L CB 1.513 43.616 42.059 0.072 0.000 1.217 466 L HN 0.504 nan 8.230 nan 0.000 0.420 467 K N 4.621 124.914 120.400 -0.179 0.000 2.262 467 K HA 0.471 4.790 4.320 -0.000 0.000 0.282 467 K C -0.602 175.755 176.600 -0.404 0.000 1.066 467 K CA -0.546 55.343 56.287 -0.664 0.000 0.901 467 K CB 0.729 32.808 32.500 -0.703 0.000 1.089 467 K HN 0.528 nan 8.250 nan 0.000 0.476 468 L N 3.728 124.698 121.223 -0.421 0.000 2.436 468 L HA 0.104 4.444 4.340 -0.000 0.000 0.265 468 L C 1.450 178.210 176.870 -0.184 0.000 1.168 468 L CA -0.116 54.592 54.840 -0.220 0.000 0.815 468 L CB 0.731 42.661 42.059 -0.214 0.000 1.109 468 L HN 0.767 nan 8.230 nan 0.000 0.462 469 E N 0.056 120.214 120.200 -0.070 0.000 2.152 469 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 469 E C 0.217 176.784 176.600 -0.054 0.000 0.983 469 E CA 1.161 57.525 56.400 -0.061 0.000 0.818 469 E CB 0.256 29.940 29.700 -0.027 0.000 0.758 469 E HN 0.817 nan 8.360 nan 0.000 0.467 470 T N -1.676 112.879 114.554 0.000 0.000 2.887 470 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 470 T C -0.012 174.695 174.700 0.013 0.000 1.087 470 T CA -1.020 61.092 62.100 0.018 0.000 1.009 470 T CB 1.813 70.714 68.868 0.056 0.000 1.203 470 T HN -0.034 nan 8.240 nan 0.000 0.518 471 T N -0.840 113.707 114.554 -0.012 0.000 2.907 471 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 471 T C 0.092 174.768 174.700 -0.039 0.000 1.004 471 T CA -0.798 61.244 62.100 -0.097 0.000 1.063 471 T CB 0.852 69.644 68.868 -0.126 0.000 0.992 471 T HN 0.597 nan 8.240 nan 0.000 0.483 472 V N 3.604 123.376 119.914 -0.236 0.000 2.508 472 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 472 V C 0.454 176.449 176.094 -0.165 0.000 1.041 472 V CA -0.767 61.427 62.300 -0.178 0.000 1.016 472 V CB 0.001 31.683 31.823 -0.235 0.000 0.984 472 V HN 0.831 nan 8.190 nan 0.000 0.478 473 N N 4.209 122.917 118.700 0.013 0.000 2.406 473 N HA 0.246 4.986 4.740 -0.000 0.000 0.251 473 N C -0.560 174.998 175.510 0.080 0.000 1.069 473 N CA -0.280 52.746 53.050 -0.040 0.000 0.947 473 N CB 0.654 39.157 38.487 0.027 0.000 1.111 473 N HN 0.474 nan 8.380 nan 0.000 0.497 474 Y N 1.574 121.910 120.300 0.059 0.000 2.480 474 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 474 Y C 1.597 177.531 175.900 0.058 0.000 1.220 474 Y CA -0.348 57.788 58.100 0.062 0.000 1.430 474 Y CB -0.177 38.318 38.460 0.059 0.000 1.311 474 Y HN 0.555 nan 8.280 nan 0.000 0.575 475 T N -0.240 114.455 114.554 0.234 0.000 2.739 475 T HA 0.278 4.627 4.350 -0.000 0.000 0.303 475 T C 0.572 175.327 174.700 0.091 0.000 1.389 475 T CA -0.759 61.421 62.100 0.133 0.000 1.001 475 T CB 0.609 69.544 68.868 0.111 0.000 1.436 475 T HN 0.341 nan 8.240 nan 0.000 0.500 476 D N 1.019 121.452 120.400 0.055 0.000 2.228 476 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 476 D C 2.294 178.598 176.300 0.006 0.000 0.988 476 D CA 2.130 56.143 54.000 0.023 0.000 0.864 476 D CB 0.035 40.839 40.800 0.008 0.000 0.928 476 D HN 0.618 nan 8.370 nan 0.000 0.469 477 S N -0.517 115.202 115.700 0.031 0.000 2.501 477 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 477 S C 0.758 175.388 174.600 0.051 0.000 0.997 477 S CA -0.172 58.044 58.200 0.027 0.000 0.919 477 S CB 0.069 63.299 63.200 0.050 0.000 0.778 477 S HN 0.378 nan 8.310 nan 0.000 0.523 478 Q N 0.445 120.297 119.800 0.087 0.000 2.371 478 Q HA 0.679 5.019 4.340 -0.000 0.000 0.244 478 Q C -1.239 174.839 176.000 0.130 0.000 0.882 478 Q CA -1.030 54.851 55.803 0.130 0.000 0.866 478 Q CB 1.389 30.245 28.738 0.196 0.000 1.399 478 Q HN 0.408 nan 8.270 nan 0.000 0.432 479 R N 0.031 120.551 120.500 0.034 0.000 2.712 479 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 479 R C -3.242 172.956 176.300 -0.170 0.000 1.032 479 R CA -1.436 54.505 56.100 -0.264 0.000 0.874 479 R CB 0.671 30.865 30.300 -0.177 0.000 1.256 479 R HN 0.343 nan 8.270 nan 0.000 0.468 480 P HA 0.301 nan 4.420 nan 0.000 0.279 480 P C -0.766 176.497 177.300 -0.061 0.000 1.252 480 P CA -0.547 62.475 63.100 -0.130 0.000 0.811 480 P CB 1.206 32.802 31.700 -0.174 0.000 1.035 481 I N 0.722 121.231 120.570 -0.102 0.000 2.437 481 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 481 I C 0.141 176.129 176.117 -0.215 0.000 0.984 481 I CA -0.545 60.527 61.300 -0.381 0.000 1.214 481 I CB 1.284 38.706 38.000 -0.963 0.000 1.365 481 I HN 0.241 nan 8.210 nan 0.000 0.469 482 S N 7.033 122.605 115.700 -0.213 0.000 2.562 482 S HA 0.288 4.758 4.470 -0.000 0.000 0.281 482 S C -0.060 174.560 174.600 0.032 0.000 1.333 482 S CA -0.477 57.677 58.200 -0.078 0.000 1.052 482 S CB 0.396 63.513 63.200 -0.139 0.000 0.884 482 S HN 0.397 nan 8.310 nan 0.000 0.506 483 L N 4.675 125.955 121.223 0.094 0.000 2.436 483 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 483 L C -1.779 175.216 176.870 0.209 0.000 1.168 483 L CA -1.915 52.998 54.840 0.121 0.000 0.815 483 L CB -0.018 42.094 42.059 0.088 0.000 1.109 483 L HN 0.389 nan 8.230 nan 0.000 0.462 484 P HA 0.018 nan 4.420 nan 0.000 0.272 484 P C -0.697 176.597 177.300 -0.009 0.000 1.223 484 P CA -0.303 62.799 63.100 0.002 0.000 0.784 484 P CB 1.083 32.794 31.700 0.019 0.000 0.923 485 S N 1.071 116.717 115.700 -0.091 0.000 2.562 485 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 485 S C 1.284 175.868 174.600 -0.026 0.000 1.281 485 S CA -0.603 57.575 58.200 -0.037 0.000 1.045 485 S CB 0.210 63.380 63.200 -0.050 0.000 0.962 485 S HN 0.258 nan 8.310 nan 0.000 0.503 486 K N 3.042 123.438 120.400 -0.006 0.000 2.211 486 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 486 K C 2.019 178.604 176.600 -0.025 0.000 1.047 486 K CA 1.349 57.632 56.287 -0.007 0.000 0.935 486 K CB -0.487 32.013 32.500 0.001 0.000 0.728 486 K HN 0.800 nan 8.250 nan 0.000 0.452 487 G N 1.312 110.094 108.800 -0.031 0.000 2.471 487 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 487 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 487 G C 1.082 175.935 174.900 -0.079 0.000 1.125 487 G CA 0.428 45.502 45.100 -0.044 0.000 0.775 487 G HN 0.209 nan 8.290 nan 0.000 0.548 488 E N 0.131 120.267 120.200 -0.105 0.000 2.437 488 E HA 0.122 4.471 4.350 -0.000 0.000 0.189 488 E C 2.143 178.622 176.600 -0.201 0.000 1.054 488 E CA -0.253 56.029 56.400 -0.198 0.000 0.874 488 E CB 0.138 29.687 29.700 -0.252 0.000 1.011 488 E HN 0.402 nan 8.360 nan 0.000 0.474 489 R N 0.986 121.425 120.500 -0.102 0.000 2.127 489 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 489 R C 2.037 178.270 176.300 -0.111 0.000 1.134 489 R CA 1.865 57.926 56.100 -0.066 0.000 0.975 489 R CB -0.286 29.994 30.300 -0.035 0.000 0.865 489 R HN 0.329 nan 8.270 nan 0.000 0.447 490 N N -0.457 118.162 118.700 -0.134 0.000 2.409 490 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 490 N C 0.177 175.563 175.510 -0.208 0.000 1.032 490 N CA 0.043 53.012 53.050 -0.135 0.000 0.898 490 N CB 0.086 38.511 38.487 -0.103 0.000 0.971 490 N HN -0.148 nan 8.380 nan 0.000 0.441 491 V N 1.928 121.636 119.914 -0.343 0.000 2.673 491 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 491 V C 0.426 176.204 176.094 -0.527 0.000 1.046 491 V CA -0.005 61.973 62.300 -0.537 0.000 1.126 491 V CB 0.584 31.825 31.823 -0.970 0.000 0.934 491 V HN 0.299 nan 8.190 nan 0.000 0.487 492 I N 5.981 126.325 120.570 -0.378 0.000 2.281 492 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 492 I C -0.099 175.876 176.117 -0.236 0.000 1.085 492 I CA -0.245 60.917 61.300 -0.231 0.000 1.257 492 I CB -0.289 37.645 38.000 -0.111 0.000 1.430 492 I HN 0.516 nan 8.210 nan 0.000 0.489 493 Y N 4.610 124.837 120.300 -0.121 0.000 2.537 493 Y HA 0.062 4.612 4.550 0.000 0.000 0.339 493 Y C 1.827 177.703 175.900 -0.039 0.000 1.066 493 Y CA -0.117 57.936 58.100 -0.078 0.000 1.357 493 Y CB 0.622 39.040 38.460 -0.070 0.000 1.175 493 Y HN 0.597 nan 8.280 nan 0.000 0.525 494 T N -2.875 111.763 114.554 0.139 0.000 3.044 494 T HA 0.079 4.429 4.350 -0.000 0.000 0.260 494 T C 0.087 174.837 174.700 0.084 0.000 1.019 494 T CA -0.148 61.998 62.100 0.076 0.000 0.921 494 T CB 0.105 69.005 68.868 0.053 0.000 1.053 494 T HN 0.438 nan 8.240 nan 0.000 0.533 495 D N 1.179 121.666 120.400 0.145 0.000 2.607 495 D HA 0.348 4.987 4.640 -0.000 0.000 0.318 495 D C -1.132 175.351 176.300 0.306 0.000 1.212 495 D CA -0.502 53.621 54.000 0.206 0.000 0.861 495 D CB -0.160 40.766 40.800 0.210 0.000 1.064 495 D HN 0.299 nan 8.370 nan 0.000 0.500 496 c N 1.843 120.510 118.600 0.112 0.000 2.382 496 c HA 0.654 5.224 4.570 -0.000 0.000 0.327 496 c C -0.575 173.487 174.090 -0.048 0.000 1.250 496 c CA -0.730 55.675 56.329 0.126 0.000 1.707 496 c CB -0.052 42.424 42.510 -0.057 0.000 2.272 496 c HN 0.480 nan 8.230 nan 0.000 0.506 497 W N 1.558 122.926 121.300 0.114 0.000 2.819 497 W HA 0.654 5.314 4.660 -0.001 0.000 0.337 497 W C -0.436 175.968 176.519 -0.192 0.000 1.077 497 W CA -0.600 56.738 57.345 -0.012 0.000 1.226 497 W CB 1.340 30.809 29.460 0.014 0.000 1.419 497 W HN 0.441 nan 8.180 nan 0.000 0.502 498 V N 3.624 123.535 119.914 -0.005 0.000 2.547 498 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 498 V C -0.399 175.588 176.094 -0.178 0.000 1.040 498 V CA -0.327 61.931 62.300 -0.069 0.000 0.913 498 V CB 1.592 33.439 31.823 0.040 0.000 0.992 498 V HN 0.597 nan 8.190 nan 0.000 0.449 499 T N 2.506 116.895 114.554 -0.275 0.000 2.903 499 T HA 0.974 5.324 4.350 -0.000 0.000 0.299 499 T C -0.227 174.292 174.700 -0.302 0.000 1.093 499 T CA -0.181 61.657 62.100 -0.436 0.000 1.002 499 T CB 1.707 70.050 68.868 -0.876 0.000 1.127 499 T HN 1.685 nan 8.240 nan 0.000 0.488 500 G N -0.199 108.369 108.800 -0.386 0.000 2.320 500 G HA2 0.345 4.305 3.960 -0.000 0.000 0.297 500 G HA3 0.345 4.305 3.960 -0.000 0.000 0.297 500 G C -1.212 173.480 174.900 -0.346 0.000 1.344 500 G CA -0.862 44.059 45.100 -0.299 0.000 0.851 500 G HN 0.682 nan 8.290 nan 0.000 0.567 501 W N 1.165 122.412 121.300 -0.088 0.000 3.223 501 W HA 0.384 5.045 4.660 0.000 0.000 0.389 501 W C 1.118 177.563 176.519 -0.124 0.000 1.118 501 W CA -0.028 57.215 57.345 -0.169 0.000 1.902 501 W CB 0.780 30.015 29.460 -0.375 0.000 1.094 501 W HN 0.801 nan 8.180 nan 0.000 0.666 502 G N 0.067 108.947 108.800 0.134 0.000 2.588 502 G HA2 0.122 4.082 3.960 -0.000 0.000 0.278 502 G HA3 0.122 4.082 3.960 -0.000 0.000 0.278 502 G C -0.767 174.281 174.900 0.246 0.000 1.307 502 G CA -0.390 44.804 45.100 0.157 0.000 1.016 502 G HN -0.100 nan 8.290 nan 0.000 0.503 503 Y N -0.608 119.720 120.300 0.047 0.000 2.683 503 Y HA 0.115 4.665 4.550 -0.000 0.000 0.340 503 Y C 1.998 177.913 175.900 0.024 0.000 1.245 503 Y CA -0.103 58.017 58.100 0.033 0.000 1.485 503 Y CB 0.616 39.096 38.460 0.033 0.000 1.328 503 Y HN 0.443 nan 8.280 nan 0.000 0.603 504 R N 0.923 121.515 120.500 0.153 0.000 2.312 504 R HA 0.112 4.452 4.340 -0.000 0.000 0.205 504 R C -0.173 176.171 176.300 0.073 0.000 0.904 504 R CA 0.247 56.398 56.100 0.085 0.000 1.052 504 R CB 0.340 30.665 30.300 0.043 0.000 1.014 504 R HN 0.613 nan 8.270 nan 0.000 0.503 505 K N -1.161 119.294 120.400 0.091 0.000 2.522 505 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 505 K C 0.265 176.956 176.600 0.152 0.000 1.006 505 K CA -0.869 55.467 56.287 0.082 0.000 0.890 505 K CB 0.842 33.359 32.500 0.030 0.000 1.475 505 K HN -0.204 nan 8.250 nan 0.000 0.441 506 L N 0.002 121.304 121.223 0.132 0.000 2.081 506 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 506 L C 0.109 177.134 176.870 0.259 0.000 1.080 506 L CA 1.512 56.459 54.840 0.179 0.000 0.754 506 L CB 0.059 42.181 42.059 0.105 0.000 0.893 506 L HN 0.553 nan 8.230 nan 0.000 0.433 507 R N 0.386 120.958 120.500 0.121 0.000 2.320 507 R HA 0.395 4.735 4.340 -0.000 0.000 0.319 507 R C -1.100 175.096 176.300 -0.173 0.000 0.969 507 R CA -0.288 55.835 56.100 0.039 0.000 0.857 507 R CB 1.377 31.694 30.300 0.029 0.000 1.160 507 R HN 0.113 nan 8.270 nan 0.000 0.491 508 D N 1.125 121.163 120.400 -0.603 0.000 3.650 508 D HA 0.357 4.997 4.640 -0.000 0.000 0.341 508 D C -1.168 174.445 176.300 -1.144 0.000 1.479 508 D CA -0.243 53.328 54.000 -0.716 0.000 0.963 508 D CB 1.095 41.590 40.800 -0.509 0.000 1.449 508 D HN 0.356 nan 8.370 nan 0.000 0.601 509 K N -0.021 119.878 120.400 -0.834 0.000 2.522 509 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 509 K C -0.720 175.869 176.600 -0.018 0.000 1.006 509 K CA -0.888 55.156 56.287 -0.404 0.000 0.890 509 K CB 1.217 33.614 32.500 -0.171 0.000 1.475 509 K HN 0.243 nan 8.250 nan 0.000 0.441 510 I N 2.537 123.207 120.570 0.166 0.000 2.710 510 I HA -0.003 4.167 4.170 -0.000 0.000 0.286 510 I C 0.474 176.643 176.117 0.086 0.000 1.181 510 I CA 0.310 61.708 61.300 0.162 0.000 1.430 510 I CB 0.292 38.339 38.000 0.079 0.000 1.367 510 I HN 0.554 nan 8.210 nan 0.000 0.577 511 Q N 4.488 124.362 119.800 0.123 0.000 2.259 511 Q HA 0.125 4.465 4.340 -0.000 0.000 0.246 511 Q C 0.853 176.968 176.000 0.191 0.000 0.920 511 Q CA -0.296 55.583 55.803 0.126 0.000 0.895 511 Q CB 0.891 29.699 28.738 0.118 0.000 1.220 511 Q HN 0.473 nan 8.270 nan 0.000 0.439 512 N N 0.970 119.755 118.700 0.141 0.000 2.080 512 N HA -0.085 4.654 4.740 -0.000 0.000 0.189 512 N C -0.322 175.364 175.510 0.293 0.000 1.036 512 N CA 1.118 54.260 53.050 0.153 0.000 0.846 512 N CB 0.314 38.849 38.487 0.080 0.000 1.015 512 N HN 0.402 nan 8.380 nan 0.000 0.423 513 T N 1.525 116.202 114.554 0.205 0.000 2.806 513 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 513 T C -0.286 174.405 174.700 -0.015 0.000 0.966 513 T CA -0.684 61.510 62.100 0.157 0.000 1.060 513 T CB 1.171 70.079 68.868 0.067 0.000 0.927 513 T HN 0.149 nan 8.240 nan 0.000 0.485 514 L N 4.689 125.772 121.223 -0.232 0.000 2.628 514 L HA 0.049 4.389 4.340 -0.000 0.000 0.274 514 L C 0.261 176.898 176.870 -0.390 0.000 1.209 514 L CA 0.758 55.105 54.840 -0.821 0.000 0.930 514 L CB 0.043 41.610 42.059 -0.821 0.000 1.183 514 L HN 0.517 nan 8.230 nan 0.000 0.492 515 Q N 5.259 124.835 119.800 -0.373 0.000 2.214 515 Q HA 0.471 4.811 4.340 -0.000 0.000 0.251 515 Q C -0.712 175.187 176.000 -0.169 0.000 0.936 515 Q CA -0.592 55.109 55.803 -0.169 0.000 0.894 515 Q CB 1.895 30.576 28.738 -0.095 0.000 1.252 515 Q HN 0.682 nan 8.270 nan 0.000 0.448 516 K N -1.175 119.219 120.400 -0.010 0.000 2.426 516 K HA 0.898 5.218 4.320 -0.000 0.000 0.251 516 K C -1.523 175.221 176.600 0.239 0.000 0.941 516 K CA -1.037 55.296 56.287 0.076 0.000 0.808 516 K CB 2.137 34.792 32.500 0.258 0.000 1.265 516 K HN 0.490 nan 8.250 nan 0.000 0.432 517 A N 1.963 124.936 122.820 0.256 0.000 2.488 517 A HA 0.427 4.747 4.320 -0.000 0.000 0.298 517 A C -1.523 175.981 177.584 -0.134 0.000 1.044 517 A CA -0.895 51.219 52.037 0.128 0.000 0.693 517 A CB 1.650 20.685 19.000 0.058 0.000 1.272 517 A HN 0.760 nan 8.150 nan 0.000 0.402 518 K N 2.370 122.391 120.400 -0.632 0.000 2.258 518 K HA 0.678 4.997 4.320 -0.000 0.000 0.284 518 K C -1.291 175.065 176.600 -0.407 0.000 1.051 518 K CA -0.091 55.522 56.287 -1.125 0.000 0.923 518 K CB 0.348 31.937 32.500 -1.517 0.000 1.046 518 K HN 0.621 nan 8.250 nan 0.000 0.474 519 I N 6.683 127.021 120.570 -0.386 0.000 2.569 519 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 519 I C -2.259 173.620 176.117 -0.397 0.000 1.088 519 I CA -2.511 58.581 61.300 -0.348 0.000 1.047 519 I CB 2.292 40.169 38.000 -0.205 0.000 1.237 519 I HN 0.598 nan 8.210 nan 0.000 0.421 520 P HA 0.264 nan 4.420 nan 0.000 0.279 520 P C -0.679 176.464 177.300 -0.262 0.000 1.239 520 P CA -0.309 62.584 63.100 -0.344 0.000 0.789 520 P CB 0.902 32.377 31.700 -0.374 0.000 0.933 521 L N 2.356 123.479 121.223 -0.167 0.000 2.461 521 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 521 L C 0.992 177.802 176.870 -0.100 0.000 1.197 521 L CA -0.405 54.361 54.840 -0.123 0.000 0.836 521 L CB 0.439 42.459 42.059 -0.066 0.000 1.105 521 L HN 0.257 nan 8.230 nan 0.000 0.477 522 V N -1.272 118.597 119.914 -0.074 0.000 2.864 522 V HA 0.623 4.742 4.120 -0.000 0.000 0.314 522 V C 0.215 176.294 176.094 -0.024 0.000 1.073 522 V CA -0.713 61.558 62.300 -0.049 0.000 0.956 522 V CB 1.682 33.479 31.823 -0.044 0.000 1.023 522 V HN 0.855 nan 8.190 nan 0.000 0.435 523 T N 0.166 114.711 114.554 -0.015 0.000 2.898 523 T HA 0.196 4.546 4.350 -0.000 0.000 0.301 523 T C 0.927 175.633 174.700 0.010 0.000 1.049 523 T CA 0.419 62.517 62.100 -0.003 0.000 1.095 523 T CB 0.152 69.018 68.868 -0.003 0.000 0.976 523 T HN 0.777 nan 8.240 nan 0.000 0.539 524 N N 0.513 119.224 118.700 0.018 0.000 2.223 524 N HA -0.156 4.583 4.740 -0.000 0.000 0.185 524 N C 1.861 177.396 175.510 0.040 0.000 1.016 524 N CA 1.265 54.335 53.050 0.032 0.000 0.863 524 N CB -0.066 38.447 38.487 0.043 0.000 0.983 524 N HN 0.849 nan 8.380 nan 0.000 0.429 525 E N 1.350 121.568 120.200 0.031 0.000 2.077 525 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 525 E C 1.800 178.420 176.600 0.032 0.000 0.989 525 E CA 1.209 57.628 56.400 0.031 0.000 0.800 525 E CB 0.081 29.793 29.700 0.020 0.000 0.746 525 E HN 0.226 nan 8.360 nan 0.000 0.452 526 E N 0.227 120.441 120.200 0.023 0.000 2.072 526 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 526 E C 2.014 178.635 176.600 0.034 0.000 0.985 526 E CA 1.443 57.854 56.400 0.018 0.000 0.801 526 E CB -0.748 28.955 29.700 0.004 0.000 0.750 526 E HN 0.351 nan 8.360 nan 0.000 0.452 527 c N 0.379 119.009 118.600 0.050 0.000 2.429 527 c HA -0.084 4.486 4.570 -0.000 0.000 0.277 527 c C 2.705 176.890 174.090 0.159 0.000 1.262 527 c CA 1.428 57.815 56.329 0.098 0.000 1.733 527 c CB -1.035 41.519 42.510 0.072 0.000 2.010 527 c HN 0.599 nan 8.230 nan 0.000 0.483 528 Q N 1.122 120.995 119.800 0.122 0.000 2.124 528 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 528 Q C 2.124 178.196 176.000 0.121 0.000 0.977 528 Q CA 1.908 57.797 55.803 0.143 0.000 0.850 528 Q CB -0.340 28.460 28.738 0.104 0.000 0.901 528 Q HN 0.668 nan 8.270 nan 0.000 0.429 529 K N -0.620 119.822 120.400 0.070 0.000 2.209 529 K HA -0.074 4.245 4.320 -0.000 0.000 0.204 529 K C 1.734 178.338 176.600 0.007 0.000 1.048 529 K CA 0.947 57.256 56.287 0.037 0.000 0.940 529 K CB 0.105 32.615 32.500 0.017 0.000 0.729 529 K HN 0.083 nan 8.250 nan 0.000 0.451 530 R N -0.408 120.081 120.500 -0.018 0.000 2.280 530 R HA 0.047 4.387 4.340 -0.000 0.000 0.195 530 R C 0.205 176.291 176.300 -0.356 0.000 0.935 530 R CA 0.664 56.654 56.100 -0.184 0.000 1.033 530 R CB 0.139 30.289 30.300 -0.250 0.000 0.964 530 R HN 0.252 nan 8.270 nan 0.000 0.489 531 Y N 0.314 120.665 120.300 0.086 0.000 2.495 531 Y HA 0.335 4.885 4.550 -0.001 0.000 0.362 531 Y C 1.125 177.147 175.900 0.204 0.000 0.956 531 Y CA -0.530 57.678 58.100 0.180 0.000 1.127 531 Y CB 0.615 39.195 38.460 0.201 0.000 1.173 531 Y HN -0.230 nan 8.280 nan 0.000 0.639 532 R N -0.013 120.612 120.500 0.208 0.000 2.193 532 R HA -0.093 4.246 4.340 -0.000 0.000 0.229 532 R C 1.862 178.239 176.300 0.129 0.000 1.110 532 R CA 1.221 57.406 56.100 0.141 0.000 0.988 532 R CB -0.130 30.214 30.300 0.072 0.000 0.871 532 R HN 0.635 nan 8.270 nan 0.000 0.458 533 G N -0.223 108.667 108.800 0.150 0.000 3.042 533 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.212 533 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.212 533 G C -0.191 174.614 174.900 -0.160 0.000 1.166 533 G CA -0.066 45.029 45.100 -0.007 0.000 0.767 533 G HN 0.283 nan 8.290 nan 0.000 0.546 534 H N -1.299 117.849 119.070 0.131 0.000 2.771 534 H HA 0.545 5.101 4.556 -0.000 0.000 0.367 534 H C -0.479 174.911 175.328 0.104 0.000 1.172 534 H CA -0.742 55.365 56.048 0.099 0.000 1.186 534 H CB 1.874 31.747 29.762 0.185 0.000 1.790 534 H HN -0.068 nan 8.280 nan 0.000 0.556 535 K N 2.197 122.720 120.400 0.205 0.000 2.281 535 K HA 0.245 4.565 4.320 -0.000 0.000 0.272 535 K C -0.981 175.724 176.600 0.175 0.000 1.048 535 K CA -0.578 55.800 56.287 0.151 0.000 0.898 535 K CB 0.389 32.941 32.500 0.087 0.000 1.128 535 K HN 0.415 nan 8.250 nan 0.000 0.460 536 I N 5.318 125.989 120.570 0.168 0.000 2.308 536 I HA 0.035 4.205 4.170 -0.000 0.000 0.293 536 I C 1.010 177.179 176.117 0.087 0.000 1.078 536 I CA -0.121 61.257 61.300 0.131 0.000 1.292 536 I CB 0.189 38.255 38.000 0.110 0.000 1.423 536 I HN 0.668 nan 8.210 nan 0.000 0.493 537 T N 2.880 117.465 114.554 0.051 0.000 2.862 537 T HA 0.247 4.597 4.350 -0.000 0.000 0.276 537 T C 1.499 176.193 174.700 -0.010 0.000 0.974 537 T CA -0.417 61.690 62.100 0.012 0.000 0.966 537 T CB 0.994 69.806 68.868 -0.094 0.000 1.072 537 T HN 0.671 nan 8.240 nan 0.000 0.538 538 H N 0.046 119.105 119.070 -0.018 0.000 2.561 538 H HA 0.149 4.705 4.556 -0.000 0.000 0.278 538 H C 0.776 176.074 175.328 -0.050 0.000 1.014 538 H CA 0.462 56.492 56.048 -0.029 0.000 1.211 538 H CB -0.161 29.580 29.762 -0.034 0.000 1.365 538 H HN 0.652 nan 8.280 nan 0.000 0.594 539 K N 0.510 120.646 120.400 -0.439 0.000 2.387 539 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 539 K C 0.069 176.620 176.600 -0.081 0.000 1.022 539 K CA -0.009 56.090 56.287 -0.314 0.000 1.128 539 K CB 0.524 32.718 32.500 -0.510 0.000 0.853 539 K HN 0.257 nan 8.250 nan 0.000 0.523 540 M N 0.842 120.411 119.600 -0.051 0.000 2.598 540 M HA 0.472 4.952 4.480 -0.000 0.000 0.317 540 M C -0.884 175.421 176.300 0.009 0.000 1.179 540 M CA -0.844 54.455 55.300 -0.001 0.000 0.936 540 M CB 2.434 35.034 32.600 -0.000 0.000 1.713 540 M HN -0.057 nan 8.290 nan 0.000 0.460 541 I N 0.507 121.091 120.570 0.023 0.000 2.647 541 I HA 0.577 4.746 4.170 -0.000 0.000 0.295 541 I C -1.519 174.626 176.117 0.047 0.000 1.078 541 I CA -0.424 60.888 61.300 0.021 0.000 1.048 541 I CB 1.547 39.551 38.000 0.006 0.000 1.239 541 I HN 0.772 nan 8.210 nan 0.000 0.421 542 c N 5.520 124.128 118.600 0.013 0.000 2.529 542 c HA 0.993 5.563 4.570 -0.000 0.000 0.329 542 c C -0.071 174.020 174.090 0.002 0.000 1.194 542 c CA -0.418 55.930 56.329 0.032 0.000 1.779 542 c CB 0.995 43.494 42.510 -0.018 0.000 2.322 542 c HN 0.838 nan 8.230 nan 0.000 0.500 543 A N 1.272 124.119 122.820 0.045 0.000 2.517 543 A HA 0.984 5.304 4.320 -0.000 0.000 0.297 543 A C -0.485 177.077 177.584 -0.037 0.000 1.050 543 A CA 0.335 52.332 52.037 -0.066 0.000 0.694 543 A CB 1.329 20.203 19.000 -0.209 0.000 1.277 543 A HN 1.968 nan 8.150 nan 0.000 0.400 544 G N -0.074 108.633 108.800 -0.155 0.000 2.316 544 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 544 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 544 G C -1.917 172.825 174.900 -0.263 0.000 1.399 544 G CA -0.699 44.317 45.100 -0.139 0.000 0.833 544 G HN 0.712 nan 8.290 nan 0.000 0.565 545 Y N 0.393 120.678 120.300 -0.025 0.000 2.323 545 Y HA 0.548 5.098 4.550 -0.001 0.000 0.331 545 Y C 1.934 177.820 175.900 -0.024 0.000 1.092 545 Y CA -0.516 57.568 58.100 -0.027 0.000 1.150 545 Y CB 1.922 40.364 38.460 -0.030 0.000 1.200 545 Y HN 0.683 nan 8.280 nan 0.000 0.472 546 R N 1.652 122.223 120.500 0.119 0.000 2.119 546 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 546 R C 1.681 178.015 176.300 0.057 0.000 1.146 546 R CA 2.133 58.268 56.100 0.058 0.000 0.962 546 R CB 0.040 30.364 30.300 0.040 0.000 0.863 546 R HN 0.873 nan 8.270 nan 0.000 0.442 547 E N 0.138 120.385 120.200 0.077 0.000 2.502 547 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 547 E C 0.850 177.470 176.600 0.032 0.000 1.062 547 E CA 0.762 57.183 56.400 0.035 0.000 0.867 547 E CB -0.002 29.704 29.700 0.009 0.000 0.888 547 E HN 0.451 nan 8.360 nan 0.000 0.510 548 G N 0.496 109.343 108.800 0.078 0.000 2.598 548 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 548 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 548 G C 0.846 175.770 174.900 0.040 0.000 1.302 548 G CA 0.936 46.081 45.100 0.074 0.000 0.903 548 G HN 1.124 nan 8.290 nan 0.000 0.575 549 G N -2.150 106.664 108.800 0.023 0.000 2.258 549 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.233 549 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.233 549 G C 0.251 175.149 174.900 -0.004 0.000 1.006 549 G CA 1.511 46.600 45.100 -0.018 0.000 0.620 549 G HN 1.338 nan 8.290 nan 0.000 0.511 550 K N 0.493 120.930 120.400 0.063 0.000 2.507 550 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 550 K C -1.701 174.981 176.600 0.136 0.000 0.943 550 K CA -0.731 55.618 56.287 0.103 0.000 0.794 550 K CB 2.388 34.980 32.500 0.153 0.000 1.188 550 K HN 0.161 nan 8.250 nan 0.000 0.428 551 D N 0.632 121.086 120.400 0.091 0.000 2.798 551 D HA 0.306 4.946 4.640 -0.000 0.000 0.265 551 D C -1.433 174.905 176.300 0.064 0.000 1.223 551 D CA -0.424 53.625 54.000 0.082 0.000 0.743 551 D CB 1.486 42.324 40.800 0.063 0.000 1.276 551 D HN 0.509 nan 8.370 nan 0.000 0.421 552 A N 0.268 123.124 122.820 0.060 0.000 2.346 552 A HA 0.617 4.936 4.320 -0.000 0.000 0.252 552 A C 0.224 177.810 177.584 0.004 0.000 1.089 552 A CA -0.003 52.050 52.037 0.027 0.000 0.797 552 A CB 0.446 19.447 19.000 0.002 0.000 1.047 552 A HN 0.666 nan 8.150 nan 0.000 0.494 553 c N -0.289 118.313 118.600 0.004 0.000 3.316 553 c HA 0.581 5.151 4.570 -0.000 0.000 0.360 553 c C 0.003 174.044 174.090 -0.082 0.000 1.560 553 c CA -0.855 55.467 56.329 -0.011 0.000 1.229 553 c CB 1.038 43.584 42.510 0.060 0.000 1.823 553 c HN 1.054 nan 8.230 nan 0.000 0.440 554 K N 0.591 120.856 120.400 -0.226 0.000 2.504 554 K HA 0.353 4.673 4.320 -0.000 0.000 0.278 554 K C 1.044 177.419 176.600 -0.375 0.000 1.025 554 K CA 1.833 57.867 56.287 -0.422 0.000 1.093 554 K CB -0.184 31.804 32.500 -0.852 0.000 0.873 554 K HN 1.472 nan 8.250 nan 0.000 0.483 555 G N 3.664 112.385 108.800 -0.132 0.000 2.234 555 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 555 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 555 G C 0.457 175.497 174.900 0.234 0.000 0.997 555 G CA 0.266 45.425 45.100 0.098 0.000 0.623 555 G HN 0.768 nan 8.290 nan 0.000 0.514 556 D N 1.027 121.492 120.400 0.109 0.000 2.348 556 D HA 0.180 4.820 4.640 -0.000 0.000 0.211 556 D C 1.356 177.714 176.300 0.096 0.000 0.998 556 D CA 0.699 54.769 54.000 0.117 0.000 0.873 556 D CB 0.077 40.910 40.800 0.055 0.000 0.925 556 D HN 0.354 nan 8.370 nan 0.000 0.524 557 S N -0.416 115.323 115.700 0.065 0.000 2.573 557 S HA 0.247 4.716 4.470 -0.000 0.000 0.297 557 S C 1.566 176.158 174.600 -0.013 0.000 1.280 557 S CA 0.916 59.142 58.200 0.043 0.000 1.061 557 S CB 0.785 64.028 63.200 0.070 0.000 0.812 557 S HN 0.497 nan 8.310 nan 0.000 0.500 558 G N 2.357 111.153 108.800 -0.007 0.000 2.241 558 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 558 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 558 G C 0.455 175.409 174.900 0.090 0.000 0.998 558 G CA 0.017 45.118 45.100 0.001 0.000 0.621 558 G HN 1.131 nan 8.290 nan 0.000 0.519 559 G N 0.913 109.782 108.800 0.115 0.000 2.616 559 G HA2 0.598 4.557 3.960 -0.000 0.000 0.268 559 G HA3 0.598 4.557 3.960 -0.000 0.000 0.268 559 G C -1.956 173.030 174.900 0.144 0.000 1.213 559 G CA -0.206 44.980 45.100 0.143 0.000 0.926 559 G HN 0.378 nan 8.290 nan 0.000 0.523 560 P HA 0.275 nan 4.420 nan 0.000 0.284 560 P C -0.990 176.358 177.300 0.080 0.000 1.258 560 P CA -0.607 62.580 63.100 0.143 0.000 0.824 560 P CB 1.905 33.760 31.700 0.258 0.000 1.038 561 L N 2.118 123.357 121.223 0.026 0.000 2.277 561 L HA 0.373 4.712 4.340 -0.000 0.000 0.284 561 L C -0.548 176.306 176.870 -0.028 0.000 1.028 561 L CA 0.089 54.862 54.840 -0.111 0.000 0.835 561 L CB 0.505 42.298 42.059 -0.443 0.000 1.215 561 L HN 0.210 nan 8.230 nan 0.000 0.425 562 S N 3.925 119.693 115.700 0.112 0.000 2.451 562 S HA 0.641 5.111 4.470 -0.000 0.000 0.301 562 S C -0.794 174.111 174.600 0.509 0.000 1.116 562 S CA -0.537 57.841 58.200 0.295 0.000 1.093 562 S CB 0.893 64.372 63.200 0.466 0.000 1.017 562 S HN 0.694 nan 8.310 nan 0.000 0.482 563 c N 2.846 121.665 118.600 0.366 0.000 2.498 563 c HA 0.557 5.127 4.570 -0.000 0.000 0.316 563 c C 0.167 174.359 174.090 0.169 0.000 1.209 563 c CA -1.061 55.416 56.329 0.246 0.000 1.518 563 c CB 0.993 43.365 42.510 -0.231 0.000 2.147 563 c HN 0.841 nan 8.230 nan 0.000 0.483 564 K N 2.009 122.315 120.400 -0.155 0.000 2.263 564 K HA 0.497 4.816 4.320 -0.000 0.000 0.272 564 K C -1.195 175.362 176.600 -0.072 0.000 1.033 564 K CA -0.085 55.833 56.287 -0.616 0.000 0.884 564 K CB 0.432 32.129 32.500 -1.338 0.000 1.107 564 K HN 0.920 nan 8.250 nan 0.000 0.460 565 H N 3.722 122.756 119.070 -0.059 0.000 2.877 565 H HA 0.250 4.806 4.556 -0.001 0.000 0.347 565 H C -0.811 174.523 175.328 0.011 0.000 1.042 565 H CA -0.362 55.713 56.048 0.045 0.000 1.276 565 H CB 0.751 30.624 29.762 0.186 0.000 1.681 565 H HN 0.727 nan 8.280 nan 0.000 0.521 566 N N 4.629 123.011 118.700 -0.530 0.000 2.725 566 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 566 N C -0.554 174.851 175.510 -0.175 0.000 1.031 566 N CA 1.338 54.181 53.050 -0.345 0.000 0.720 566 N CB -0.687 37.604 38.487 -0.325 0.000 0.930 566 N HN 0.849 nan 8.380 nan 0.000 0.543 567 E N -4.049 116.042 120.200 -0.182 0.000 3.170 567 E HA -0.214 4.135 4.350 -0.000 0.000 0.284 567 E C -0.327 176.168 176.600 -0.174 0.000 0.967 567 E CA 0.959 57.259 56.400 -0.166 0.000 0.919 567 E CB -1.684 27.956 29.700 -0.099 0.000 1.469 567 E HN 0.426 nan 8.360 nan 0.000 0.444 568 V N 0.197 119.998 119.914 -0.189 0.000 2.540 568 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 568 V C 0.124 176.038 176.094 -0.301 0.000 1.035 568 V CA -0.822 61.360 62.300 -0.195 0.000 0.873 568 V CB 1.315 33.050 31.823 -0.146 0.000 0.992 568 V HN 0.164 nan 8.190 nan 0.000 0.428 569 W N 3.747 124.916 121.300 -0.219 0.000 2.272 569 W HA 0.484 5.144 4.660 0.001 0.000 0.318 569 W C 0.468 176.677 176.519 -0.517 0.000 1.255 569 W CA 0.041 57.236 57.345 -0.248 0.000 1.200 569 W CB 0.436 29.708 29.460 -0.313 0.000 1.170 569 W HN 0.513 nan 8.180 nan 0.000 0.549 570 H N 3.054 122.174 119.070 0.083 0.000 2.622 570 H HA 0.270 4.826 4.556 -0.001 0.000 0.363 570 H C -0.834 174.425 175.328 -0.114 0.000 1.151 570 H CA -1.184 54.840 56.048 -0.040 0.000 1.184 570 H CB 2.301 32.067 29.762 0.007 0.000 1.643 570 H HN 0.176 nan 8.280 nan 0.000 0.531 571 L N 3.916 125.124 121.223 -0.025 0.000 2.401 571 L HA 0.075 4.415 4.340 -0.000 0.000 0.283 571 L C 0.371 177.219 176.870 -0.037 0.000 1.151 571 L CA 0.237 55.040 54.840 -0.061 0.000 0.942 571 L CB -0.286 41.735 42.059 -0.064 0.000 1.283 571 L HN 0.448 nan 8.230 nan 0.000 0.442 572 V N 3.825 123.675 119.914 -0.108 0.000 2.446 572 V HA 0.307 4.426 4.120 -0.000 0.000 0.244 572 V C 1.229 177.272 176.094 -0.085 0.000 1.039 572 V CA 1.131 63.327 62.300 -0.173 0.000 1.045 572 V CB -0.397 31.177 31.823 -0.415 0.000 0.681 572 V HN 0.810 nan 8.190 nan 0.000 0.459 573 G N -0.937 107.818 108.800 -0.075 0.000 2.642 573 G HA2 0.704 4.664 3.960 -0.000 0.000 0.293 573 G HA3 0.704 4.664 3.960 -0.000 0.000 0.293 573 G C -1.545 173.415 174.900 0.101 0.000 1.341 573 G CA -0.612 44.493 45.100 0.007 0.000 0.916 573 G HN 0.074 nan 8.290 nan 0.000 0.474 574 I N 0.899 121.573 120.570 0.173 0.000 2.406 574 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 574 I C 0.275 176.525 176.117 0.221 0.000 0.999 574 I CA -0.596 60.806 61.300 0.170 0.000 1.124 574 I CB 2.213 40.260 38.000 0.078 0.000 1.289 574 I HN 0.285 nan 8.210 nan 0.000 0.441 575 T N 4.041 118.725 114.554 0.217 0.000 2.831 575 T HA 0.006 4.356 4.350 -0.000 0.000 0.291 575 T C 0.755 175.424 174.700 -0.051 0.000 0.981 575 T CA 0.406 62.488 62.100 -0.031 0.000 1.174 575 T CB 0.841 69.731 68.868 0.036 0.000 0.929 575 T HN 0.772 nan 8.240 nan 0.000 0.532 576 S N 3.068 118.649 115.700 -0.197 0.000 3.526 576 S HA 0.435 4.905 4.470 -0.000 0.000 0.222 576 S C -0.790 173.847 174.600 0.063 0.000 1.001 576 S CA -0.463 57.763 58.200 0.045 0.000 0.831 576 S CB 0.476 63.724 63.200 0.079 0.000 0.941 576 S HN 0.859 nan 8.310 nan 0.000 0.585 577 W N 0.116 121.230 121.300 -0.310 0.000 2.959 577 W HA 0.649 5.310 4.660 0.000 0.000 0.358 577 W C -0.552 175.777 176.519 -0.318 0.000 1.228 577 W CA -0.522 56.637 57.345 -0.311 0.000 1.183 577 W CB 0.359 29.626 29.460 -0.322 0.000 1.467 577 W HN 0.601 nan 8.180 nan 0.000 0.578 578 G N 0.474 109.276 108.800 0.004 0.000 2.466 578 G HA2 0.365 4.325 3.960 -0.000 0.000 0.291 578 G HA3 0.365 4.325 3.960 -0.000 0.000 0.291 578 G C -2.178 172.839 174.900 0.195 0.000 1.460 578 G CA -0.918 44.120 45.100 -0.104 0.000 0.791 578 G HN 0.458 nan 8.290 nan 0.000 0.505 579 E N 0.408 120.792 120.200 0.306 0.000 2.044 579 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 579 E C 0.979 177.659 176.600 0.133 0.000 1.031 579 E CA 1.270 57.824 56.400 0.258 0.000 0.824 579 E CB 0.253 30.133 29.700 0.300 0.000 1.076 579 E HN 1.910 nan 8.360 nan 0.000 0.395 580 G N 3.173 112.031 108.800 0.098 0.000 2.569 580 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.259 580 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.259 580 G C -0.572 174.360 174.900 0.053 0.000 1.263 580 G CA -0.187 44.953 45.100 0.067 0.000 0.928 580 G HN 0.815 nan 8.290 nan 0.000 0.572 581 c N -0.487 118.143 118.600 0.050 0.000 2.551 581 c HA 0.846 5.416 4.570 -0.000 0.000 0.332 581 c C 1.100 175.216 174.090 0.044 0.000 1.139 581 c CA 0.773 57.127 56.329 0.043 0.000 1.328 581 c CB 0.452 42.994 42.510 0.053 0.000 1.903 581 c HN 2.708 nan 8.230 nan 0.000 0.459 582 A N 2.248 125.094 122.820 0.042 0.000 2.847 582 A HA -0.211 4.109 4.320 -0.000 0.000 0.263 582 A C 0.307 177.913 177.584 0.036 0.000 1.391 582 A CA 1.076 53.142 52.037 0.047 0.000 0.866 582 A CB -2.057 16.970 19.000 0.046 0.000 1.057 582 A HN 0.907 nan 8.150 nan 0.000 0.673 583 Q N -0.658 119.160 119.800 0.029 0.000 2.354 583 Q HA 0.314 4.654 4.340 -0.000 0.000 0.244 583 Q C 0.659 176.664 176.000 0.008 0.000 0.969 583 Q CA -0.449 55.364 55.803 0.015 0.000 0.885 583 Q CB 0.727 29.471 28.738 0.009 0.000 1.241 583 Q HN 0.586 nan 8.270 nan 0.000 0.461 584 R N 1.563 122.064 120.500 0.002 0.000 2.537 584 R HA -0.163 4.177 4.340 -0.000 0.000 0.281 584 R C -0.430 175.853 176.300 -0.028 0.000 0.988 584 R CA 0.764 56.862 56.100 -0.004 0.000 1.077 584 R CB 0.122 30.418 30.300 -0.007 0.000 0.932 584 R HN 0.758 nan 8.270 nan 0.000 0.409 585 E N 1.729 121.912 120.200 -0.029 0.000 2.586 585 E HA -0.250 4.099 4.350 -0.000 0.000 0.259 585 E C -0.814 175.703 176.600 -0.139 0.000 1.107 585 E CA 0.626 56.986 56.400 -0.067 0.000 0.754 585 E CB -0.408 29.251 29.700 -0.068 0.000 1.335 585 E HN 0.539 nan 8.360 nan 0.000 0.411 586 R N -0.073 120.364 120.500 -0.106 0.000 2.639 586 R HA 0.243 4.583 4.340 -0.000 0.000 0.273 586 R C -2.603 173.699 176.300 0.003 0.000 1.732 586 R CA -1.792 54.213 56.100 -0.157 0.000 1.586 586 R CB 0.769 31.007 30.300 -0.104 0.000 1.263 586 R HN 0.022 nan 8.270 nan 0.000 0.615 587 P HA 0.048 nan 4.420 nan 0.000 0.269 587 P C 0.575 177.895 177.300 0.033 0.000 1.215 587 P CA -0.068 63.066 63.100 0.057 0.000 0.780 587 P CB 0.740 32.467 31.700 0.045 0.000 0.898 588 G N 0.566 109.354 108.800 -0.019 0.000 2.483 588 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 588 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 588 G C -0.665 174.018 174.900 -0.362 0.000 1.248 588 G CA -0.344 44.622 45.100 -0.223 0.000 0.838 588 G HN 0.351 nan 8.290 nan 0.000 0.566 589 V N 1.941 121.353 119.914 -0.836 0.000 2.459 589 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 589 V C -0.939 174.664 176.094 -0.819 0.000 1.029 589 V CA -0.652 61.115 62.300 -0.887 0.000 0.874 589 V CB 0.916 31.689 31.823 -1.749 0.000 0.985 589 V HN 0.635 nan 8.190 nan 0.000 0.438 590 Y N 0.638 120.765 120.300 -0.289 0.000 2.536 590 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 590 Y C 0.775 176.625 175.900 -0.084 0.000 1.000 590 Y CA -0.914 57.100 58.100 -0.144 0.000 1.051 590 Y CB 1.858 40.253 38.460 -0.108 0.000 1.259 590 Y HN 0.528 nan 8.280 nan 0.000 0.468 591 T N 2.018 116.631 114.554 0.098 0.000 2.888 591 T HA -0.010 4.340 4.350 -0.000 0.000 0.301 591 T C 0.097 174.855 174.700 0.096 0.000 1.001 591 T CA -0.252 61.878 62.100 0.050 0.000 1.147 591 T CB -0.119 68.711 68.868 -0.063 0.000 0.931 591 T HN 0.381 nan 8.240 nan 0.000 0.541 592 N N 3.490 122.267 118.700 0.128 0.000 2.448 592 N HA 0.069 4.809 4.740 -0.000 0.000 0.250 592 N C 1.066 176.697 175.510 0.202 0.000 1.136 592 N CA -0.258 52.863 53.050 0.118 0.000 0.953 592 N CB 0.268 38.796 38.487 0.068 0.000 1.251 592 N HN 0.330 nan 8.380 nan 0.000 0.502 593 V N 3.511 123.519 119.914 0.157 0.000 2.490 593 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 593 V C 2.213 178.436 176.094 0.215 0.000 1.061 593 V CA 1.268 63.692 62.300 0.207 0.000 1.064 593 V CB -0.414 31.479 31.823 0.116 0.000 0.670 593 V HN 0.555 nan 8.190 nan 0.000 0.461 594 V N 0.011 120.000 119.914 0.125 0.000 2.594 594 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 594 V C 2.375 178.501 176.094 0.053 0.000 1.069 594 V CA 1.806 64.158 62.300 0.086 0.000 1.082 594 V CB -0.370 31.487 31.823 0.058 0.000 0.680 594 V HN 0.585 nan 8.190 nan 0.000 0.469 595 E N -0.961 119.241 120.200 0.003 0.000 2.516 595 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 595 E C 0.771 177.115 176.600 -0.428 0.000 1.069 595 E CA 0.755 57.022 56.400 -0.222 0.000 0.876 595 E CB 0.046 29.508 29.700 -0.397 0.000 0.843 595 E HN 0.851 nan 8.360 nan 0.000 0.530 596 Y N -1.166 119.189 120.300 0.091 0.000 2.588 596 Y HA 0.012 4.562 4.550 -0.000 0.000 0.247 596 Y C 1.865 177.912 175.900 0.244 0.000 1.157 596 Y CA -0.207 58.007 58.100 0.190 0.000 1.215 596 Y CB 0.261 38.815 38.460 0.158 0.000 1.245 596 Y HN -0.094 nan 8.280 nan 0.000 0.534 597 V N -2.597 117.460 119.914 0.238 0.000 2.490 597 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 597 V C 1.662 177.842 176.094 0.144 0.000 1.061 597 V CA 2.182 64.586 62.300 0.173 0.000 1.064 597 V CB -0.125 31.761 31.823 0.105 0.000 0.670 597 V HN 0.159 nan 8.190 nan 0.000 0.461 598 D N -0.511 119.977 120.400 0.146 0.000 2.117 598 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 598 D C 1.645 178.040 176.300 0.159 0.000 0.987 598 D CA 1.861 55.933 54.000 0.120 0.000 0.829 598 D CB -0.382 40.483 40.800 0.109 0.000 0.961 598 D HN 0.750 nan 8.370 nan 0.000 0.460 599 W N 1.729 123.085 121.300 0.094 0.000 2.355 599 W HA -0.132 4.528 4.660 -0.001 0.000 0.309 599 W C 2.135 178.674 176.519 0.034 0.000 1.206 599 W CA 1.218 58.627 57.345 0.108 0.000 1.284 599 W CB -0.438 29.199 29.460 0.295 0.000 1.145 599 W HN -0.136 nan 8.180 nan 0.000 0.502 600 I N 0.225 120.892 120.570 0.163 0.000 2.163 600 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 600 I C 2.412 178.341 176.117 -0.314 0.000 1.085 600 I CA 1.430 62.640 61.300 -0.150 0.000 1.347 600 I CB -0.986 37.047 38.000 0.055 0.000 1.044 600 I HN 0.083 nan 8.210 nan 0.000 0.408 601 L N 0.955 122.080 121.223 -0.163 0.000 2.017 601 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 601 L C 2.476 179.208 176.870 -0.231 0.000 1.073 601 L CA 1.954 56.688 54.840 -0.176 0.000 0.745 601 L CB -0.771 41.241 42.059 -0.077 0.000 0.894 601 L HN 0.275 nan 8.230 nan 0.000 0.432 602 E N -0.735 119.329 120.200 -0.227 0.000 2.085 602 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 602 E C 1.754 178.146 176.600 -0.347 0.000 0.994 602 E CA 1.231 57.490 56.400 -0.235 0.000 0.801 602 E CB 0.071 29.655 29.700 -0.193 0.000 0.743 602 E HN 0.382 nan 8.360 nan 0.000 0.453 603 K N -0.253 119.802 120.400 -0.575 0.000 2.305 603 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 603 K C 2.054 178.298 176.600 -0.593 0.000 1.047 603 K CA 1.360 57.270 56.287 -0.629 0.000 0.976 603 K CB 0.134 32.015 32.500 -1.031 0.000 0.765 603 K HN 0.308 nan 8.250 nan 0.000 0.474 604 T N -1.494 112.634 114.554 -0.712 0.000 3.060 604 T HA 0.101 4.450 4.350 -0.000 0.000 0.249 604 T C 0.747 175.266 174.700 -0.303 0.000 1.079 604 T CA -0.269 61.284 62.100 -0.913 0.000 1.013 604 T CB 0.256 68.310 68.868 -1.357 0.000 0.975 604 T HN -0.108 nan 8.240 nan 0.000 0.518 605 Q N 1.615 121.289 119.800 -0.209 0.000 2.352 605 Q HA 0.546 4.886 4.340 -0.000 0.000 0.260 605 Q C 0.077 176.072 176.000 -0.008 0.000 0.976 605 Q CA -0.099 55.657 55.803 -0.078 0.000 0.881 605 Q CB 1.031 29.720 28.738 -0.082 0.000 1.235 605 Q HN 0.539 nan 8.270 nan 0.000 0.419 606 A N 2.355 125.193 122.820 0.030 0.000 2.425 606 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 606 A C -0.087 177.507 177.584 0.016 0.000 1.084 606 A CA -0.256 51.808 52.037 0.044 0.000 0.781 606 A CB 0.504 19.531 19.000 0.045 0.000 1.019 606 A HN 0.485 nan 8.150 nan 0.000 0.490 607 V N 0.000 119.925 119.914 0.018 0.000 2.409 607 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 607 V CA 0.000 62.303 62.300 0.006 0.000 1.235 607 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 607 V HN 0.000 nan 8.190 nan 0.000 0.556