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 3dpo_1_B DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVTI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEIAQ 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.096 176.094 0.004 0.000 1.182 389 V CA 0.000 62.303 62.300 0.004 0.000 1.235 389 V CB 0.000 31.826 31.823 0.005 0.000 1.184 390 L N 2.021 123.246 121.223 0.004 0.000 2.640 390 L HA 0.545 4.877 4.340 -0.013 0.000 0.230 390 L C 0.254 177.127 176.870 0.004 0.000 1.123 390 L CA 0.531 55.373 54.840 0.004 0.000 0.900 390 L CB 0.804 42.865 42.059 0.003 0.000 1.146 390 L HN 0.658 nan 8.230 nan 0.000 0.484 391 L N 0.957 122.183 121.223 0.005 0.000 2.439 391 L HA 0.559 4.891 4.340 -0.013 0.000 0.270 391 L C -1.647 175.227 176.870 0.007 0.000 0.972 391 L CA -0.343 54.501 54.840 0.006 0.000 0.836 391 L CB 2.187 44.249 42.059 0.006 0.000 1.255 391 L HN -0.066 nan 8.230 nan 0.000 0.404 392 L N 3.877 125.104 121.223 0.008 0.000 2.410 392 L HA 0.455 4.787 4.340 -0.013 0.000 0.270 392 L C -1.224 175.652 176.870 0.011 0.000 0.983 392 L CA -0.684 54.162 54.840 0.009 0.000 0.822 392 L CB 2.199 44.264 42.059 0.009 0.000 1.285 392 L HN 0.576 nan 8.230 nan 0.000 0.409 393 D N 2.772 123.180 120.400 0.013 0.000 2.347 393 D HA 0.427 5.059 4.640 -0.013 0.000 0.235 393 D C -0.675 175.636 176.300 0.018 0.000 1.149 393 D CA 0.027 54.036 54.000 0.015 0.000 0.850 393 D CB 1.153 41.962 40.800 0.015 0.000 1.061 393 D HN 0.236 nan 8.370 nan 0.000 0.487 394 V N 0.768 120.693 119.914 0.018 0.000 3.102 394 V HA 0.711 4.823 4.120 -0.013 0.000 0.312 394 V C 0.111 176.220 176.094 0.024 0.000 1.135 394 V CA -1.001 61.311 62.300 0.020 0.000 1.022 394 V CB 1.353 33.186 31.823 0.016 0.000 1.056 394 V HN 0.510 nan 8.190 nan 0.000 0.436 395 T N 0.487 115.059 114.554 0.030 0.000 2.799 395 T HA 0.383 4.725 4.350 -0.013 0.000 0.296 395 T C -1.414 173.302 174.700 0.027 0.000 0.947 395 T CA -0.808 61.313 62.100 0.035 0.000 1.141 395 T CB 0.912 69.809 68.868 0.049 0.000 0.891 395 T HN 0.764 nan 8.240 nan 0.000 0.533 396 P HA 0.183 nan 4.420 nan 0.000 0.231 396 P C 0.040 177.351 177.300 0.018 0.000 1.168 396 P CA 0.304 63.415 63.100 0.018 0.000 0.779 396 P CB 0.367 32.077 31.700 0.016 0.000 0.844 397 L N -1.388 119.850 121.223 0.024 0.000 2.393 397 L HA 0.326 4.658 4.340 -0.013 0.000 0.260 397 L C 0.142 177.031 176.870 0.032 0.000 1.002 397 L CA -1.011 53.844 54.840 0.024 0.000 0.818 397 L CB 2.187 44.260 42.059 0.024 0.000 1.369 397 L HN -0.355 nan 8.230 nan 0.000 0.412 398 S N 1.810 117.525 115.700 0.024 0.000 2.563 398 S HA 0.430 4.893 4.470 -0.013 0.000 0.284 398 S C -0.382 174.246 174.600 0.046 0.000 1.331 398 S CA -0.180 58.034 58.200 0.023 0.000 1.047 398 S CB 0.215 63.420 63.200 0.007 0.000 0.859 398 S HN 0.264 nan 8.310 nan 0.000 0.514 399 L N 1.743 122.997 121.223 0.051 0.000 2.386 399 L HA 0.828 5.161 4.340 -0.013 0.000 0.271 399 L C 0.566 177.417 176.870 -0.032 0.000 0.993 399 L CA -0.355 54.560 54.840 0.125 0.000 0.819 399 L CB 2.075 44.304 42.059 0.284 0.000 1.294 399 L HN 0.862 nan 8.230 nan 0.000 0.414 400 G N 2.288 111.110 108.800 0.035 0.000 2.570 400 G HA2 0.631 4.583 3.960 -0.013 0.000 0.310 400 G HA3 0.631 4.583 3.960 -0.013 0.000 0.310 400 G C -1.752 173.200 174.900 0.086 0.000 1.266 400 G CA -0.495 44.520 45.100 -0.142 0.000 0.825 400 G HN 0.686 nan 8.290 nan 0.000 0.483 401 I N -2.479 118.091 120.570 -0.001 0.000 3.042 401 I HA 0.763 4.925 4.170 -0.013 0.000 0.310 401 I C -0.692 175.419 176.117 -0.011 0.000 1.117 401 I CA -0.957 60.351 61.300 0.013 0.000 1.003 401 I CB 2.626 40.563 38.000 -0.104 0.000 1.228 401 I HN 0.552 nan 8.210 nan 0.000 0.443 402 E N 2.603 122.814 120.200 0.019 0.000 2.289 402 E HA 0.343 4.685 4.350 -0.013 0.000 0.278 402 E C -0.739 175.861 176.600 0.001 0.000 1.032 402 E CA -0.261 56.147 56.400 0.014 0.000 0.854 402 E CB 1.112 30.799 29.700 -0.023 0.000 1.046 402 E HN 0.785 nan 8.360 nan 0.000 0.409 403 T N 0.995 115.565 114.554 0.027 0.000 2.927 403 T HA 0.331 4.673 4.350 -0.013 0.000 0.286 403 T C 0.546 175.270 174.700 0.039 0.000 1.040 403 T CA -0.975 61.153 62.100 0.047 0.000 1.010 403 T CB 0.941 69.877 68.868 0.113 0.000 1.177 403 T HN 0.579 nan 8.240 nan 0.000 0.546 404 M N 1.455 121.077 119.600 0.037 0.000 2.286 404 M HA 0.277 4.749 4.480 -0.013 0.000 0.365 404 M C 1.238 177.526 176.300 -0.019 0.000 1.443 404 M CA 2.204 57.506 55.300 0.004 0.000 0.951 404 M CB -0.810 31.786 32.600 -0.006 0.000 1.961 404 M HN 1.345 nan 8.290 nan 0.000 0.468 405 G N 2.617 111.405 108.800 -0.021 0.000 2.159 405 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.227 405 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.227 405 G C 0.641 175.579 174.900 0.064 0.000 0.986 405 G CA 0.095 45.178 45.100 -0.028 0.000 0.651 405 G HN 1.867 nan 8.290 nan 0.000 0.523 406 G N -1.954 106.892 108.800 0.078 0.000 2.165 406 G HA2 0.107 4.059 3.960 -0.013 0.000 0.226 406 G HA3 0.107 4.059 3.960 -0.013 0.000 0.226 406 G C 0.147 175.182 174.900 0.225 0.000 1.035 406 G CA 0.432 45.608 45.100 0.127 0.000 0.744 406 G HN 1.568 nan 8.290 nan 0.000 0.501 407 V N 0.764 120.774 119.914 0.161 0.000 2.532 407 V HA 0.729 4.841 4.120 -0.013 0.000 0.295 407 V C 0.662 176.820 176.094 0.107 0.000 1.041 407 V CA -0.466 61.946 62.300 0.187 0.000 0.926 407 V CB 1.796 33.685 31.823 0.110 0.000 0.992 407 V HN 0.532 nan 8.190 nan 0.000 0.457 408 M N 4.503 124.165 119.600 0.104 0.000 2.120 408 M HA 0.383 4.855 4.480 -0.013 0.000 0.354 408 M C -0.246 176.096 176.300 0.069 0.000 1.287 408 M CA 0.817 56.156 55.300 0.065 0.000 1.103 408 M CB 0.724 33.353 32.600 0.048 0.000 1.623 408 M HN 0.682 nan 8.290 nan 0.000 0.471 409 T N 4.073 118.667 114.554 0.068 0.000 2.770 409 T HA 0.376 4.718 4.350 -0.013 0.000 0.283 409 T C -0.324 174.405 174.700 0.049 0.000 0.988 409 T CA -0.592 61.563 62.100 0.093 0.000 0.957 409 T CB 0.981 69.969 68.868 0.201 0.000 0.930 409 T HN 0.684 nan 8.240 nan 0.000 0.443 410 T N 3.919 118.486 114.554 0.022 0.000 2.832 410 T HA 0.276 4.619 4.350 -0.013 0.000 0.296 410 T C 1.043 175.703 174.700 -0.067 0.000 0.968 410 T CA -0.345 61.732 62.100 -0.038 0.000 1.107 410 T CB 0.708 69.559 68.868 -0.029 0.000 0.916 410 T HN 0.336 nan 8.240 nan 0.000 0.517 411 L N 3.323 124.423 121.223 -0.206 0.000 2.467 411 L HA 0.459 4.791 4.340 -0.013 0.000 0.213 411 L C 0.285 177.077 176.870 -0.131 0.000 1.053 411 L CA 0.695 55.421 54.840 -0.189 0.000 0.847 411 L CB 0.359 42.055 42.059 -0.605 0.000 1.075 411 L HN 0.568 nan 8.230 nan 0.000 0.479 412 I N -0.032 120.455 120.570 -0.138 0.000 2.418 412 I HA 0.422 4.584 4.170 -0.013 0.000 0.287 412 I C -0.028 176.065 176.117 -0.040 0.000 1.008 412 I CA -0.770 60.500 61.300 -0.049 0.000 1.104 412 I CB 1.680 39.715 38.000 0.059 0.000 1.264 412 I HN -0.079 nan 8.210 nan 0.000 0.438 413 A N 6.487 129.274 122.820 -0.055 0.000 2.445 413 A HA 0.276 4.588 4.320 -0.013 0.000 0.242 413 A C 0.271 177.849 177.584 -0.009 0.000 1.075 413 A CA -0.399 51.617 52.037 -0.035 0.000 0.777 413 A CB 0.252 19.224 19.000 -0.047 0.000 1.013 413 A HN 0.822 nan 8.150 nan 0.000 0.493 414 K N 1.103 121.501 120.400 -0.003 0.000 2.469 414 K HA 0.072 4.384 4.320 -0.013 0.000 0.274 414 K C -0.067 176.536 176.600 0.004 0.000 0.983 414 K CA 0.705 56.995 56.287 0.007 0.000 0.974 414 K CB -0.168 32.336 32.500 0.006 0.000 0.913 414 K HN 0.772 nan 8.250 nan 0.000 0.493 415 N N -0.485 118.221 118.700 0.010 0.000 2.741 415 N HA -0.165 4.567 4.740 -0.013 0.000 0.251 415 N C -1.210 174.305 175.510 0.008 0.000 1.112 415 N CA 0.971 54.026 53.050 0.008 0.000 0.750 415 N CB -1.174 37.316 38.487 0.004 0.000 1.119 415 N HN 0.726 nan 8.380 nan 0.000 0.561 416 T N 1.029 115.589 114.554 0.010 0.000 2.851 416 T HA 0.244 4.587 4.350 -0.013 0.000 0.298 416 T C 0.968 175.681 174.700 0.020 0.000 0.977 416 T CA -0.084 62.023 62.100 0.011 0.000 1.126 416 T CB 0.786 69.661 68.868 0.012 0.000 0.916 416 T HN 0.252 nan 8.240 nan 0.000 0.529 417 T N 1.464 116.028 114.554 0.018 0.000 2.928 417 T HA 0.347 4.689 4.350 -0.013 0.000 0.305 417 T C 0.329 175.047 174.700 0.030 0.000 1.035 417 T CA -0.882 61.231 62.100 0.022 0.000 1.145 417 T CB -0.352 68.526 68.868 0.018 0.000 0.963 417 T HN 0.510 nan 8.240 nan 0.000 0.545 418 I N 1.065 121.654 120.570 0.032 0.000 2.499 418 I HA 0.676 4.838 4.170 -0.013 0.000 0.296 418 I C -2.264 173.874 176.117 0.034 0.000 0.992 418 I CA -2.644 58.679 61.300 0.039 0.000 1.297 418 I CB 0.239 38.264 38.000 0.042 0.000 1.410 418 I HN 0.444 nan 8.210 nan 0.000 0.507 419 P HA 0.406 nan 4.420 nan 0.000 0.276 419 P C -0.601 176.733 177.300 0.057 0.000 1.244 419 P CA -0.245 62.886 63.100 0.051 0.000 0.801 419 P CB 1.505 33.234 31.700 0.048 0.000 1.006 420 T N -0.616 113.983 114.554 0.075 0.000 2.802 420 T HA 0.510 4.852 4.350 -0.013 0.000 0.311 420 T C -1.920 172.852 174.700 0.120 0.000 1.405 420 T CA -0.720 61.432 62.100 0.088 0.000 1.016 420 T CB 1.363 70.279 68.868 0.080 0.000 1.352 420 T HN 0.623 nan 8.240 nan 0.000 0.498 421 K N 1.960 122.443 120.400 0.137 0.000 2.561 421 K HA 0.543 4.855 4.320 -0.013 0.000 0.254 421 K C -2.201 174.535 176.600 0.226 0.000 0.942 421 K CA -0.633 55.756 56.287 0.170 0.000 0.818 421 K CB 1.555 34.127 32.500 0.119 0.000 1.306 421 K HN 0.805 nan 8.250 nan 0.000 0.435 422 H N 0.179 119.324 119.070 0.125 0.000 2.996 422 H HA 0.536 5.085 4.556 -0.012 0.000 0.368 422 H C -1.717 173.685 175.328 0.123 0.000 1.185 422 H CA -0.191 55.913 56.048 0.092 0.000 1.160 422 H CB 2.286 32.079 29.762 0.050 0.000 1.820 422 H HN 0.485 nan 8.280 nan 0.000 0.547 423 S N 2.442 117.807 115.700 -0.559 0.000 2.542 423 S HA 0.486 4.948 4.470 -0.013 0.000 0.293 423 S C -1.421 172.932 174.600 -0.410 0.000 1.089 423 S CA -0.774 57.252 58.200 -0.290 0.000 0.961 423 S CB 1.973 65.084 63.200 -0.148 0.000 1.062 423 S HN 0.626 nan 8.310 nan 0.000 0.483 424 Q N 1.616 121.363 119.800 -0.089 0.000 2.353 424 Q HA 0.549 4.881 4.340 -0.013 0.000 0.275 424 Q C -2.019 173.937 176.000 -0.074 0.000 1.029 424 Q CA -0.612 55.123 55.803 -0.114 0.000 0.848 424 Q CB 1.451 30.131 28.738 -0.096 0.000 1.390 424 Q HN 0.478 nan 8.270 nan 0.000 0.401 425 V N 4.382 124.165 119.914 -0.219 0.000 2.498 425 V HA 0.476 4.589 4.120 -0.013 0.000 0.279 425 V C -0.568 175.271 176.094 -0.425 0.000 1.048 425 V CA 0.114 62.324 62.300 -0.150 0.000 0.967 425 V CB 0.308 32.075 31.823 -0.093 0.000 0.988 425 V HN 0.596 nan 8.190 nan 0.000 0.473 426 F N 1.992 121.948 119.950 0.010 0.000 2.639 426 F HA 0.772 5.297 4.527 -0.004 0.000 0.339 426 F C 0.558 176.363 175.800 0.008 0.000 1.071 426 F CA -0.428 57.578 58.000 0.010 0.000 0.994 426 F CB 2.111 41.120 39.000 0.014 0.000 1.341 426 F HN 0.486 nan 8.300 nan 0.000 0.498 427 S N -1.278 114.545 115.700 0.205 0.000 2.911 427 S HA 0.630 5.092 4.470 -0.013 0.000 0.319 427 S C -1.110 173.550 174.600 0.100 0.000 1.154 427 S CA -0.547 57.719 58.200 0.111 0.000 0.857 427 S CB 1.173 64.404 63.200 0.051 0.000 1.279 427 S HN 0.713 nan 8.310 nan 0.000 0.593 428 T N 0.390 114.978 114.554 0.057 0.000 2.882 428 T HA 0.668 5.010 4.350 -0.013 0.000 0.287 428 T C 1.088 175.813 174.700 0.042 0.000 0.992 428 T CA -0.129 61.995 62.100 0.040 0.000 1.076 428 T CB 1.246 70.126 68.868 0.020 0.000 0.961 428 T HN 0.728 nan 8.240 nan 0.000 0.490 429 A N 1.854 124.703 122.820 0.049 0.000 1.929 429 A HA 0.136 4.448 4.320 -0.013 0.000 0.216 429 A C 1.004 178.640 177.584 0.087 0.000 1.176 429 A CA 0.687 52.780 52.037 0.093 0.000 0.628 429 A CB -0.185 18.842 19.000 0.046 0.000 0.816 429 A HN 0.814 nan 8.150 nan 0.000 0.444 430 E N 0.631 120.826 120.200 -0.008 0.000 2.312 430 E HA 0.323 4.666 4.350 -0.013 0.000 0.267 430 E C -1.579 174.999 176.600 -0.037 0.000 0.894 430 E CA -0.924 55.442 56.400 -0.057 0.000 0.773 430 E CB 0.708 30.342 29.700 -0.111 0.000 1.241 430 E HN 0.180 nan 8.360 nan 0.000 0.432 431 D N 1.856 122.232 120.400 -0.040 0.000 2.488 431 D HA -0.003 4.629 4.640 -0.013 0.000 0.238 431 D C 0.493 176.796 176.300 0.006 0.000 1.138 431 D CA 0.576 54.564 54.000 -0.020 0.000 0.873 431 D CB 0.187 40.980 40.800 -0.011 0.000 1.183 431 D HN 0.348 nan 8.370 nan 0.000 0.458 432 N N 0.619 119.321 118.700 0.004 0.000 2.753 432 N HA -0.242 4.490 4.740 -0.013 0.000 0.251 432 N C 0.001 175.521 175.510 0.017 0.000 1.097 432 N CA 0.596 53.653 53.050 0.012 0.000 0.786 432 N CB -1.157 37.341 38.487 0.017 0.000 1.137 432 N HN 0.657 nan 8.380 nan 0.000 0.566 433 Q N 0.750 120.559 119.800 0.015 0.000 2.263 433 Q HA 0.134 4.466 4.340 -0.013 0.000 0.289 433 Q C 1.223 177.233 176.000 0.016 0.000 1.061 433 Q CA 0.817 56.630 55.803 0.018 0.000 0.927 433 Q CB 0.483 29.229 28.738 0.013 0.000 1.154 433 Q HN 0.409 nan 8.270 nan 0.000 0.378 434 S N 2.134 117.844 115.700 0.018 0.000 2.517 434 S HA 0.416 4.878 4.470 -0.013 0.000 0.214 434 S C 0.151 174.760 174.600 0.015 0.000 0.991 434 S CA 0.037 58.246 58.200 0.016 0.000 0.906 434 S CB 0.702 63.912 63.200 0.017 0.000 0.789 434 S HN 0.611 nan 8.310 nan 0.000 0.513 435 A N 0.975 123.802 122.820 0.011 0.000 2.572 435 A HA 0.733 5.045 4.320 -0.013 0.000 0.295 435 A C -0.777 176.802 177.584 -0.008 0.000 1.072 435 A CA -0.555 51.484 52.037 0.004 0.000 0.691 435 A CB 1.554 20.556 19.000 0.004 0.000 1.291 435 A HN 0.999 nan 8.150 nan 0.000 0.404 436 V N -1.226 118.671 119.914 -0.028 0.000 2.769 436 V HA 0.903 5.015 4.120 -0.013 0.000 0.312 436 V C -0.300 175.714 176.094 -0.135 0.000 1.061 436 V CA -0.483 61.780 62.300 -0.063 0.000 0.931 436 V CB 1.529 33.316 31.823 -0.060 0.000 1.010 436 V HN 0.835 nan 8.190 nan 0.000 0.433 437 T N 5.647 120.096 114.554 -0.176 0.000 2.795 437 T HA 0.610 4.952 4.350 -0.013 0.000 0.282 437 T C -0.264 174.169 174.700 -0.444 0.000 0.980 437 T CA -0.195 61.698 62.100 -0.345 0.000 1.012 437 T CB 0.949 69.584 68.868 -0.388 0.000 0.936 437 T HN 0.583 nan 8.240 nan 0.000 0.457 438 I N 4.692 124.858 120.570 -0.673 0.000 2.307 438 I HA 0.187 4.349 4.170 -0.013 0.000 0.287 438 I C 0.374 176.166 176.117 -0.542 0.000 1.054 438 I CA -0.640 60.260 61.300 -0.667 0.000 1.218 438 I CB 0.006 37.334 38.000 -1.119 0.000 1.398 438 I HN 0.574 nan 8.210 nan 0.000 0.475 439 H N 5.369 124.318 119.070 -0.202 0.000 2.652 439 H HA 0.321 4.868 4.556 -0.014 0.000 0.298 439 H C -0.254 175.058 175.328 -0.026 0.000 1.076 439 H CA -0.424 55.568 56.048 -0.093 0.000 1.360 439 H CB 1.856 31.582 29.762 -0.060 0.000 1.421 439 H HN 0.187 nan 8.280 nan 0.000 0.464 440 V N 6.526 126.507 119.914 0.112 0.000 2.432 440 V HA 0.213 4.325 4.120 -0.013 0.000 0.275 440 V C 0.456 176.638 176.094 0.146 0.000 1.043 440 V CA -0.387 62.011 62.300 0.163 0.000 0.925 440 V CB 1.016 32.893 31.823 0.090 0.000 0.985 440 V HN 0.510 nan 8.190 nan 0.000 0.466 441 L N 4.539 125.863 121.223 0.168 0.000 2.370 441 L HA 0.644 4.977 4.340 -0.013 0.000 0.266 441 L C -0.448 176.493 176.870 0.118 0.000 1.002 441 L CA -0.507 54.400 54.840 0.111 0.000 0.818 441 L CB 2.189 44.294 42.059 0.076 0.000 1.325 441 L HN 0.604 nan 8.230 nan 0.000 0.418 442 Q N 1.390 121.237 119.800 0.078 0.000 2.330 442 Q HA 0.712 5.045 4.340 -0.013 0.000 0.269 442 Q C -0.715 175.308 176.000 0.039 0.000 1.022 442 Q CA -0.324 55.520 55.803 0.067 0.000 0.796 442 Q CB 2.343 31.116 28.738 0.059 0.000 1.271 442 Q HN 0.861 nan 8.270 nan 0.000 0.450 443 G N 2.219 111.039 108.800 0.033 0.000 2.368 443 G HA2 -0.013 3.939 3.960 -0.013 0.000 0.302 443 G HA3 -0.013 3.939 3.960 -0.013 0.000 0.302 443 G C -0.727 174.181 174.900 0.013 0.000 1.329 443 G CA -0.534 44.577 45.100 0.017 0.000 0.935 443 G HN 0.504 nan 8.290 nan 0.000 0.590 444 E N -0.326 119.877 120.200 0.006 0.000 2.511 444 E HA 0.144 4.486 4.350 -0.013 0.000 0.209 444 E C 0.804 177.406 176.600 0.003 0.000 0.986 444 E CA -0.028 56.375 56.400 0.005 0.000 0.974 444 E CB 0.457 30.159 29.700 0.003 0.000 1.030 444 E HN 0.344 nan 8.360 nan 0.000 0.490 445 R N 1.522 122.019 120.500 -0.005 0.000 2.390 445 R HA 0.187 4.519 4.340 -0.013 0.000 0.291 445 R C 1.186 177.487 176.300 0.002 0.000 1.070 445 R CA -0.291 55.800 56.100 -0.016 0.000 1.014 445 R CB 0.683 30.955 30.300 -0.047 0.000 1.007 445 R HN -0.168 nan 8.270 nan 0.000 0.466 446 K N 2.011 122.425 120.400 0.023 0.000 2.211 446 K HA -0.039 4.273 4.320 -0.013 0.000 0.203 446 K C 0.498 177.168 176.600 0.116 0.000 1.050 446 K CA 0.924 57.268 56.287 0.096 0.000 0.945 446 K CB 0.087 32.688 32.500 0.169 0.000 0.732 446 K HN 0.337 nan 8.250 nan 0.000 0.451 447 R N 0.750 121.201 120.500 -0.082 0.000 2.248 447 R HA 0.216 4.549 4.340 -0.013 0.000 0.328 447 R C 1.143 177.379 176.300 -0.108 0.000 1.067 447 R CA -0.036 55.905 56.100 -0.264 0.000 0.924 447 R CB 0.881 30.835 30.300 -0.577 0.000 1.013 447 R HN 0.035 nan 8.270 nan 0.000 0.454 448 A N 3.514 126.317 122.820 -0.028 0.000 1.948 448 A HA -0.238 4.074 4.320 -0.013 0.000 0.220 448 A C 2.097 179.642 177.584 -0.065 0.000 1.177 448 A CA 2.047 54.066 52.037 -0.029 0.000 0.636 448 A CB -0.366 18.619 19.000 -0.024 0.000 0.815 448 A HN 0.810 nan 8.150 nan 0.000 0.449 449 A N -0.797 121.967 122.820 -0.094 0.000 2.121 449 A HA -0.078 4.234 4.320 -0.013 0.000 0.218 449 A C 1.391 178.926 177.584 -0.083 0.000 1.154 449 A CA 1.570 53.552 52.037 -0.091 0.000 0.679 449 A CB -0.275 18.666 19.000 -0.099 0.000 0.795 449 A HN 0.426 nan 8.150 nan 0.000 0.458 450 D N -0.121 120.222 120.400 -0.095 0.000 2.349 450 D HA 0.075 4.707 4.640 -0.013 0.000 0.214 450 D C -0.101 176.170 176.300 -0.049 0.000 1.063 450 D CA 0.064 54.017 54.000 -0.079 0.000 0.847 450 D CB 0.062 40.801 40.800 -0.103 0.000 0.933 450 D HN 0.317 nan 8.370 nan 0.000 0.513 451 N N 0.721 119.398 118.700 -0.038 0.000 2.485 451 N HA 0.177 4.910 4.740 -0.013 0.000 0.280 451 N C -0.010 175.496 175.510 -0.006 0.000 1.205 451 N CA -0.487 52.554 53.050 -0.015 0.000 0.959 451 N CB 1.304 39.790 38.487 -0.002 0.000 1.206 451 N HN -0.196 nan 8.380 nan 0.000 0.545 452 K N 0.076 120.481 120.400 0.008 0.000 2.276 452 K HA 0.256 4.569 4.320 -0.013 0.000 0.285 452 K C -0.693 175.924 176.600 0.027 0.000 1.062 452 K CA -0.112 56.183 56.287 0.013 0.000 0.918 452 K CB 0.282 32.791 32.500 0.015 0.000 1.055 452 K HN 0.317 nan 8.250 nan 0.000 0.477 453 S N 5.043 120.758 115.700 0.026 0.000 2.505 453 S HA 0.211 4.673 4.470 -0.013 0.000 0.276 453 S C 0.795 175.420 174.600 0.041 0.000 1.274 453 S CA -0.528 57.698 58.200 0.043 0.000 1.053 453 S CB 0.325 63.552 63.200 0.044 0.000 0.919 453 S HN 0.622 nan 8.310 nan 0.000 0.490 454 L N 2.483 123.736 121.223 0.050 0.000 2.609 454 L HA 0.388 4.720 4.340 -0.013 0.000 0.230 454 L C 1.090 177.977 176.870 0.029 0.000 1.087 454 L CA -0.064 54.796 54.840 0.033 0.000 0.874 454 L CB -0.016 42.063 42.059 0.033 0.000 1.114 454 L HN 0.828 nan 8.230 nan 0.000 0.488 455 G N 0.517 109.346 108.800 0.049 0.000 2.350 455 G HA2 0.288 4.240 3.960 -0.013 0.000 0.304 455 G HA3 0.288 4.240 3.960 -0.013 0.000 0.304 455 G C -1.944 172.995 174.900 0.066 0.000 1.421 455 G CA -0.661 44.471 45.100 0.053 0.000 0.934 455 G HN 0.068 nan 8.290 nan 0.000 0.632 456 Q N -1.277 118.561 119.800 0.063 0.000 2.418 456 Q HA 0.853 5.185 4.340 -0.013 0.000 0.282 456 Q C -1.271 174.788 176.000 0.097 0.000 1.044 456 Q CA -1.217 54.573 55.803 -0.021 0.000 0.813 456 Q CB 2.679 31.341 28.738 -0.126 0.000 1.428 456 Q HN 1.667 nan 8.270 nan 0.000 0.402 457 F N -1.463 118.405 119.950 -0.137 0.000 2.668 457 F HA 0.598 5.117 4.527 -0.014 0.000 0.309 457 F C -1.605 174.124 175.800 -0.120 0.000 1.117 457 F CA -1.067 56.869 58.000 -0.107 0.000 0.951 457 F CB 1.442 40.396 39.000 -0.076 0.000 1.323 457 F HN 0.615 nan 8.300 nan 0.000 0.451 458 N N 0.936 119.667 118.700 0.051 0.000 2.492 458 N HA 0.637 5.369 4.740 -0.013 0.000 0.289 458 N C -1.876 173.701 175.510 0.112 0.000 1.133 458 N CA -0.919 52.116 53.050 -0.024 0.000 0.961 458 N CB 2.159 40.640 38.487 -0.010 0.000 1.186 458 N HN 0.658 nan 8.380 nan 0.000 0.493 459 L N 1.605 122.848 121.223 0.033 0.000 2.343 459 L HA 0.499 4.831 4.340 -0.013 0.000 0.278 459 L C -1.227 175.665 176.870 0.037 0.000 0.996 459 L CA -0.413 54.475 54.840 0.080 0.000 0.831 459 L CB 0.946 43.060 42.059 0.092 0.000 1.232 459 L HN 0.520 nan 8.230 nan 0.000 0.413 460 D N 2.982 123.407 120.400 0.042 0.000 2.569 460 D HA 0.617 5.249 4.640 -0.013 0.000 0.266 460 D C 0.767 177.084 176.300 0.027 0.000 1.164 460 D CA 0.422 54.439 54.000 0.027 0.000 1.071 460 D CB 1.197 42.012 40.800 0.025 0.000 1.183 460 D HN 0.800 nan 8.370 nan 0.000 0.613 461 G N -0.087 108.726 108.800 0.021 0.000 2.179 461 G HA2 -0.266 3.687 3.960 -0.013 0.000 0.257 461 G HA3 -0.266 3.687 3.960 -0.013 0.000 0.257 461 G C 0.211 175.123 174.900 0.020 0.000 1.010 461 G CA -0.046 45.066 45.100 0.020 0.000 0.736 461 G HN 0.416 nan 8.290 nan 0.000 0.513 462 I N 0.925 121.507 120.570 0.020 0.000 2.517 462 I HA 0.069 4.231 4.170 -0.013 0.000 0.285 462 I C 0.947 177.073 176.117 0.016 0.000 1.106 462 I CA -0.236 61.076 61.300 0.020 0.000 1.402 462 I CB 0.194 38.206 38.000 0.020 0.000 1.399 462 I HN 0.180 nan 8.210 nan 0.000 0.535 463 N N 7.761 126.470 118.700 0.015 0.000 2.453 463 N HA 0.151 4.883 4.740 -0.013 0.000 0.253 463 N C -2.405 173.112 175.510 0.010 0.000 1.252 463 N CA -0.944 52.113 53.050 0.012 0.000 0.917 463 N CB 0.223 38.716 38.487 0.010 0.000 1.117 463 N HN 0.371 nan 8.380 nan 0.000 0.442 464 P HA 0.082 nan 4.420 nan 0.000 0.262 464 P C -1.279 176.023 177.300 0.004 0.000 1.182 464 P CA 0.437 63.542 63.100 0.007 0.000 0.761 464 P CB 0.525 32.229 31.700 0.007 0.000 0.795 465 A N 4.286 127.107 122.820 0.002 0.000 2.599 465 A HA 0.606 4.918 4.320 -0.013 0.000 0.294 465 A C -3.044 174.533 177.584 -0.011 0.000 1.055 465 A CA -1.423 50.612 52.037 -0.003 0.000 0.683 465 A CB 0.511 19.510 19.000 -0.002 0.000 1.278 465 A HN 0.231 nan 8.150 nan 0.000 0.412 466 P HA 0.220 nan 4.420 nan 0.000 0.267 466 P C -0.287 176.988 177.300 -0.042 0.000 1.200 466 P CA -0.103 62.978 63.100 -0.033 0.000 0.772 466 P CB 0.332 32.011 31.700 -0.036 0.000 0.855 467 R N 1.796 122.254 120.500 -0.069 0.000 2.638 467 R HA 0.244 4.576 4.340 -0.013 0.000 0.268 467 R C 0.964 177.221 176.300 -0.072 0.000 1.006 467 R CA 0.375 56.426 56.100 -0.082 0.000 1.088 467 R CB -1.098 29.104 30.300 -0.164 0.000 0.950 467 R HN 0.770 nan 8.270 nan 0.000 0.419 468 G N 2.095 110.874 108.800 -0.036 0.000 2.225 468 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.254 468 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.254 468 G C 0.707 175.598 174.900 -0.015 0.000 0.988 468 G CA 0.361 45.447 45.100 -0.022 0.000 0.625 468 G HN 0.527 nan 8.290 nan 0.000 0.527 469 M N 0.297 119.887 119.600 -0.016 0.000 2.429 469 M HA 0.188 4.660 4.480 -0.013 0.000 0.265 469 M C -1.447 174.853 176.300 0.001 0.000 1.120 469 M CA 0.389 55.683 55.300 -0.010 0.000 1.173 469 M CB -1.994 30.598 32.600 -0.013 0.000 1.343 469 M HN 0.091 nan 8.290 nan 0.000 0.464 470 P HA 0.044 nan 4.420 nan 0.000 0.268 470 P C -0.747 176.569 177.300 0.027 0.000 1.208 470 P CA 0.358 63.469 63.100 0.018 0.000 0.777 470 P CB 0.290 32.004 31.700 0.024 0.000 0.875 471 Q N 1.854 121.672 119.800 0.030 0.000 2.425 471 Q HA 0.393 4.725 4.340 -0.013 0.000 0.254 471 Q C -0.773 175.264 176.000 0.061 0.000 1.032 471 Q CA -0.513 55.312 55.803 0.037 0.000 0.798 471 Q CB 1.035 29.785 28.738 0.020 0.000 1.210 471 Q HN 0.301 nan 8.270 nan 0.000 0.491 472 I N 2.269 122.898 120.570 0.098 0.000 2.306 472 I HA 0.189 4.351 4.170 -0.013 0.000 0.288 472 I C 0.335 176.562 176.117 0.183 0.000 1.036 472 I CA -0.297 61.081 61.300 0.129 0.000 1.221 472 I CB 0.979 39.059 38.000 0.134 0.000 1.385 472 I HN 0.584 nan 8.210 nan 0.000 0.472 473 E N 5.766 126.050 120.200 0.140 0.000 2.152 473 E HA 0.333 4.676 4.350 -0.013 0.000 0.285 473 E C -1.083 175.634 176.600 0.195 0.000 1.043 473 E CA -0.323 56.166 56.400 0.149 0.000 0.839 473 E CB 1.352 31.102 29.700 0.083 0.000 1.069 473 E HN 0.296 nan 8.360 nan 0.000 0.399 474 V N 4.189 124.274 119.914 0.285 0.000 2.427 474 V HA 0.299 4.411 4.120 -0.013 0.000 0.286 474 V C 0.034 176.309 176.094 0.300 0.000 1.034 474 V CA -0.446 62.036 62.300 0.304 0.000 0.893 474 V CB 1.836 33.836 31.823 0.295 0.000 0.982 474 V HN 0.656 nan 8.190 nan 0.000 0.452 475 T N 5.432 120.172 114.554 0.310 0.000 2.848 475 T HA 0.621 4.963 4.350 -0.013 0.000 0.285 475 T C -0.965 173.995 174.700 0.432 0.000 0.995 475 T CA -0.200 62.079 62.100 0.297 0.000 0.970 475 T CB 0.905 69.869 68.868 0.160 0.000 0.976 475 T HN 0.267 nan 8.240 nan 0.000 0.441 476 F N 2.676 122.699 119.950 0.122 0.000 2.426 476 F HA 0.465 4.985 4.527 -0.013 0.000 0.348 476 F C 0.263 176.137 175.800 0.124 0.000 1.124 476 F CA -1.451 56.626 58.000 0.129 0.000 1.008 476 F CB 1.428 40.508 39.000 0.135 0.000 1.139 476 F HN 0.419 nan 8.300 nan 0.000 0.452 477 D N 5.202 125.738 120.400 0.227 0.000 2.549 477 D HA 0.382 5.014 4.640 -0.013 0.000 0.251 477 D C -0.898 175.515 176.300 0.188 0.000 1.153 477 D CA -0.173 53.943 54.000 0.192 0.000 0.861 477 D CB 1.219 42.106 40.800 0.145 0.000 1.207 477 D HN 0.393 nan 8.370 nan 0.000 0.543 478 I N 3.432 124.099 120.570 0.161 0.000 2.339 478 I HA 0.182 4.344 4.170 -0.013 0.000 0.290 478 I C 0.393 176.578 176.117 0.114 0.000 0.994 478 I CA -0.919 60.455 61.300 0.123 0.000 1.191 478 I CB 1.390 39.449 38.000 0.100 0.000 1.343 478 I HN 0.320 nan 8.210 nan 0.000 0.458 479 D N 5.278 125.751 120.400 0.122 0.000 2.451 479 D HA 0.297 4.929 4.640 -0.013 0.000 0.259 479 D C 1.057 177.395 176.300 0.063 0.000 1.201 479 D CA -0.632 53.427 54.000 0.098 0.000 1.028 479 D CB 1.006 41.882 40.800 0.125 0.000 1.095 479 D HN 0.490 nan 8.370 nan 0.000 0.539 480 A N -0.310 122.541 122.820 0.051 0.000 2.121 480 A HA -0.123 4.189 4.320 -0.013 0.000 0.218 480 A C 1.314 178.916 177.584 0.031 0.000 1.154 480 A CA 1.123 53.182 52.037 0.036 0.000 0.679 480 A CB -0.517 18.501 19.000 0.030 0.000 0.795 480 A HN 0.547 nan 8.150 nan 0.000 0.458 481 D N -1.264 119.156 120.400 0.034 0.000 2.340 481 D HA 0.222 4.854 4.640 -0.013 0.000 0.220 481 D C 1.410 177.718 176.300 0.014 0.000 1.039 481 D CA 1.038 55.052 54.000 0.023 0.000 0.866 481 D CB 0.158 40.973 40.800 0.025 0.000 0.913 481 D HN 0.557 nan 8.370 nan 0.000 0.523 482 G N 1.327 110.139 108.800 0.020 0.000 2.159 482 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.256 482 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.256 482 G C 0.364 175.254 174.900 -0.017 0.000 0.977 482 G CA -0.158 44.948 45.100 0.010 0.000 0.652 482 G HN 0.356 nan 8.290 nan 0.000 0.531 483 I N 0.765 121.314 120.570 -0.035 0.000 2.496 483 I HA 0.389 4.551 4.170 -0.013 0.000 0.285 483 I C 0.551 176.553 176.117 -0.191 0.000 1.080 483 I CA -0.709 60.510 61.300 -0.134 0.000 1.404 483 I CB 1.127 39.026 38.000 -0.168 0.000 1.403 483 I HN 0.149 nan 8.210 nan 0.000 0.539 484 L N 7.903 128.985 121.223 -0.236 0.000 2.264 484 L HA 0.380 4.713 4.340 -0.013 0.000 0.289 484 L C -0.638 176.012 176.870 -0.366 0.000 1.044 484 L CA 0.087 54.807 54.840 -0.200 0.000 0.807 484 L CB 0.391 42.375 42.059 -0.124 0.000 1.192 484 L HN 0.434 nan 8.230 nan 0.000 0.425 485 H N 5.005 124.013 119.070 -0.103 0.000 2.476 485 H HA 0.529 5.077 4.556 -0.014 0.000 0.328 485 H C -1.014 174.200 175.328 -0.190 0.000 1.073 485 H CA -0.623 55.349 56.048 -0.126 0.000 1.229 485 H CB 1.856 31.574 29.762 -0.073 0.000 1.432 485 H HN 0.420 nan 8.280 nan 0.000 0.477 486 V N 3.333 123.158 119.914 -0.149 0.000 2.487 486 V HA 0.286 4.398 4.120 -0.013 0.000 0.298 486 V C 0.002 176.064 176.094 -0.054 0.000 1.028 486 V CA -0.690 61.490 62.300 -0.200 0.000 0.860 486 V CB 1.664 33.272 31.823 -0.358 0.000 0.991 486 V HN 0.888 nan 8.190 nan 0.000 0.427 487 S N 3.331 119.077 115.700 0.076 0.000 2.568 487 S HA 0.964 5.427 4.470 -0.013 0.000 0.293 487 S C -0.612 174.145 174.600 0.262 0.000 1.089 487 S CA -0.468 57.790 58.200 0.095 0.000 0.945 487 S CB 2.330 65.549 63.200 0.031 0.000 1.077 487 S HN 1.402 nan 8.310 nan 0.000 0.485 488 A N 1.580 124.583 122.820 0.305 0.000 2.374 488 A HA 0.816 5.129 4.320 -0.013 0.000 0.305 488 A C -0.722 176.964 177.584 0.169 0.000 1.053 488 A CA -0.794 51.395 52.037 0.254 0.000 0.726 488 A CB 1.455 20.610 19.000 0.257 0.000 1.229 488 A HN 0.894 nan 8.150 nan 0.000 0.431 489 K N 1.925 122.401 120.400 0.126 0.000 2.443 489 K HA 0.352 4.664 4.320 -0.013 0.000 0.252 489 K C -1.670 174.976 176.600 0.076 0.000 0.933 489 K CA -0.547 55.791 56.287 0.086 0.000 0.792 489 K CB 1.554 34.093 32.500 0.064 0.000 1.185 489 K HN 0.707 nan 8.250 nan 0.000 0.425 490 D N 3.950 124.387 120.400 0.062 0.000 2.347 490 D HA 0.115 4.747 4.640 -0.013 0.000 0.235 490 D C 0.288 176.610 176.300 0.038 0.000 1.149 490 D CA 0.021 54.051 54.000 0.050 0.000 0.850 490 D CB 1.277 42.103 40.800 0.044 0.000 1.061 490 D HN 0.521 nan 8.370 nan 0.000 0.487 491 K N 2.885 123.306 120.400 0.035 0.000 2.283 491 K HA -0.149 4.163 4.320 -0.013 0.000 0.202 491 K C 1.355 177.967 176.600 0.019 0.000 1.048 491 K CA 0.805 57.107 56.287 0.025 0.000 0.948 491 K CB 0.178 32.691 32.500 0.022 0.000 0.742 491 K HN 0.387 nan 8.250 nan 0.000 0.458 492 N N 0.371 119.083 118.700 0.019 0.000 2.278 492 N HA -0.115 4.617 4.740 -0.013 0.000 0.181 492 N C 1.656 177.175 175.510 0.015 0.000 1.023 492 N CA 1.389 54.448 53.050 0.015 0.000 0.862 492 N CB 0.134 38.630 38.487 0.014 0.000 1.003 492 N HN 0.029 nan 8.380 nan 0.000 0.431 493 S N -1.763 113.948 115.700 0.018 0.000 2.503 493 S HA 0.277 4.739 4.470 -0.013 0.000 0.217 493 S C 1.646 176.256 174.600 0.017 0.000 0.999 493 S CA 0.463 58.673 58.200 0.017 0.000 0.914 493 S CB -0.169 63.042 63.200 0.019 0.000 0.782 493 S HN 0.599 nan 8.310 nan 0.000 0.520 494 G N 1.498 110.309 108.800 0.019 0.000 2.184 494 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.264 494 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.264 494 G C 0.023 174.936 174.900 0.021 0.000 0.975 494 G CA 0.436 45.547 45.100 0.018 0.000 0.642 494 G HN 0.588 nan 8.290 nan 0.000 0.536 495 K N 0.756 121.172 120.400 0.025 0.000 2.382 495 K HA 0.441 4.754 4.320 -0.013 0.000 0.275 495 K C 0.220 176.844 176.600 0.040 0.000 1.009 495 K CA 0.265 56.569 56.287 0.029 0.000 0.970 495 K CB 0.933 33.452 32.500 0.031 0.000 0.934 495 K HN 0.485 nan 8.250 nan 0.000 0.479 496 E N 1.825 122.046 120.200 0.035 0.000 2.383 496 E HA 0.187 4.529 4.350 -0.013 0.000 0.275 496 E C -1.352 175.266 176.600 0.029 0.000 0.918 496 E CA -0.685 55.741 56.400 0.043 0.000 0.764 496 E CB 1.672 31.387 29.700 0.025 0.000 1.252 496 E HN 0.317 nan 8.360 nan 0.000 0.449 497 Q N 1.867 121.692 119.800 0.042 0.000 2.379 497 Q HA 0.475 4.807 4.340 -0.013 0.000 0.278 497 Q C -1.432 174.363 176.000 -0.342 0.000 1.068 497 Q CA -0.671 55.089 55.803 -0.070 0.000 0.816 497 Q CB 2.573 31.361 28.738 0.085 0.000 1.387 497 Q HN 0.469 nan 8.270 nan 0.000 0.413 498 K N 1.490 121.540 120.400 -0.583 0.000 2.469 498 K HA 0.702 5.014 4.320 -0.013 0.000 0.254 498 K C -0.592 175.547 176.600 -0.769 0.000 0.939 498 K CA -0.539 55.361 56.287 -0.644 0.000 0.812 498 K CB 2.235 34.571 32.500 -0.273 0.000 1.301 498 K HN 0.633 nan 8.250 nan 0.000 0.433 499 I N -2.291 117.881 120.570 -0.663 0.000 3.145 499 I HA 0.606 4.768 4.170 -0.013 0.000 0.313 499 I C -0.908 175.088 176.117 -0.202 0.000 1.122 499 I CA -0.732 60.359 61.300 -0.348 0.000 0.987 499 I CB 2.556 40.408 38.000 -0.247 0.000 1.236 499 I HN 0.297 nan 8.210 nan 0.000 0.453 500 T N 3.983 118.439 114.554 -0.163 0.000 2.812 500 T HA 0.645 4.987 4.350 -0.013 0.000 0.282 500 T C -0.479 174.112 174.700 -0.183 0.000 0.990 500 T CA -0.218 61.756 62.100 -0.209 0.000 0.960 500 T CB 1.335 70.112 68.868 -0.153 0.000 0.948 500 T HN 0.398 nan 8.240 nan 0.000 0.438 501 I N 3.907 124.346 120.570 -0.219 0.000 2.410 501 I HA 0.333 4.495 4.170 -0.013 0.000 0.286 501 I C 0.439 176.472 176.117 -0.140 0.000 1.009 501 I CA -1.060 60.154 61.300 -0.143 0.000 1.111 501 I CB 1.671 39.599 38.000 -0.120 0.000 1.262 501 I HN 0.555 nan 8.210 nan 0.000 0.443 502 K N 5.230 125.572 120.400 -0.096 0.000 2.319 502 K HA 0.382 4.694 4.320 -0.013 0.000 0.265 502 K C 0.915 177.482 176.600 -0.056 0.000 1.000 502 K CA -0.138 56.102 56.287 -0.077 0.000 0.943 502 K CB 1.150 33.618 32.500 -0.053 0.000 0.950 502 K HN 0.625 nan 8.250 nan 0.000 0.485 503 A N 1.842 124.634 122.820 -0.045 0.000 2.024 503 A HA -0.187 4.126 4.320 -0.013 0.000 0.220 503 A C 2.088 179.662 177.584 -0.016 0.000 1.164 503 A CA 1.985 54.006 52.037 -0.026 0.000 0.643 503 A CB -0.871 18.119 19.000 -0.017 0.000 0.806 503 A HN 0.903 nan 8.150 nan 0.000 0.451 504 S N -0.606 115.084 115.700 -0.016 0.000 2.593 504 S HA 0.159 4.621 4.470 -0.013 0.000 0.217 504 S C 0.824 175.419 174.600 -0.008 0.000 0.966 504 S CA 0.340 58.534 58.200 -0.010 0.000 0.914 504 S CB -0.367 62.827 63.200 -0.009 0.000 0.776 504 S HN 0.339 nan 8.310 nan 0.000 0.523 505 S N 1.296 116.989 115.700 -0.012 0.000 2.596 505 S HA 0.589 5.051 4.470 -0.013 0.000 0.260 505 S C 1.196 175.797 174.600 0.001 0.000 1.336 505 S CA -0.013 58.182 58.200 -0.007 0.000 0.993 505 S CB -0.016 63.176 63.200 -0.014 0.000 0.923 505 S HN 1.161 nan 8.310 nan 0.000 0.567 506 G N 0.166 108.970 108.800 0.006 0.000 2.539 506 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.256 506 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.256 506 G C -0.635 174.270 174.900 0.009 0.000 1.233 506 G CA -0.256 44.851 45.100 0.012 0.000 0.936 506 G HN 0.710 nan 8.290 nan 0.000 0.571 507 L N 1.780 123.010 121.223 0.011 0.000 2.350 507 L HA 0.400 4.732 4.340 -0.013 0.000 0.275 507 L C 0.980 177.854 176.870 0.006 0.000 1.099 507 L CA -0.595 54.250 54.840 0.007 0.000 0.808 507 L CB 1.019 43.083 42.059 0.008 0.000 1.149 507 L HN 0.907 nan 8.230 nan 0.000 0.442 508 N N 0.837 119.540 118.700 0.004 0.000 2.364 508 N HA 0.049 4.781 4.740 -0.013 0.000 0.264 508 N C 0.475 175.987 175.510 0.003 0.000 1.263 508 N CA -0.438 52.614 53.050 0.003 0.000 0.959 508 N CB 0.432 38.920 38.487 0.002 0.000 1.204 508 N HN 0.539 nan 8.380 nan 0.000 0.550 509 E N -1.002 119.200 120.200 0.003 0.000 2.085 509 E HA -0.259 4.083 4.350 -0.013 0.000 0.194 509 E C 0.607 177.208 176.600 0.002 0.000 0.994 509 E CA 1.692 58.094 56.400 0.003 0.000 0.801 509 E CB -0.175 29.526 29.700 0.003 0.000 0.743 509 E HN 0.766 nan 8.360 nan 0.000 0.453 510 D N 0.578 120.979 120.400 0.001 0.000 2.117 510 D HA -0.155 4.477 4.640 -0.013 0.000 0.197 510 D C 1.618 177.918 176.300 -0.000 0.000 0.987 510 D CA 1.143 55.143 54.000 0.000 0.000 0.829 510 D CB 0.135 40.935 40.800 -0.001 0.000 0.961 510 D HN 0.141 nan 8.370 nan 0.000 0.460 511 E N -0.492 119.708 120.200 0.000 0.000 2.150 511 E HA -0.078 4.264 4.350 -0.013 0.000 0.193 511 E C 2.197 178.798 176.600 0.000 0.000 0.985 511 E CA 0.424 56.823 56.400 -0.001 0.000 0.814 511 E CB 0.086 29.786 29.700 -0.000 0.000 0.752 511 E HN 0.426 nan 8.360 nan 0.000 0.466 512 I N 0.962 121.534 120.570 0.002 0.000 2.202 512 I HA -0.289 3.873 4.170 -0.013 0.000 0.242 512 I C 2.740 178.859 176.117 0.002 0.000 1.091 512 I CA 1.138 62.440 61.300 0.004 0.000 1.368 512 I CB -0.118 37.886 38.000 0.006 0.000 1.058 512 I HN 0.122 nan 8.210 nan 0.000 0.410 513 Q N 1.191 120.992 119.800 0.001 0.000 2.084 513 Q HA -0.255 4.077 4.340 -0.013 0.000 0.202 513 Q C 2.155 178.154 176.000 -0.001 0.000 0.978 513 Q CA 1.692 57.495 55.803 0.000 0.000 0.844 513 Q CB 0.079 28.817 28.738 0.000 0.000 0.898 513 Q HN 0.400 nan 8.270 nan 0.000 0.426 514 K N -0.139 120.260 120.400 -0.002 0.000 2.097 514 K HA -0.191 4.121 4.320 -0.013 0.000 0.206 514 K C 2.060 178.657 176.600 -0.006 0.000 1.049 514 K CA 1.526 57.810 56.287 -0.005 0.000 0.933 514 K CB -0.172 32.325 32.500 -0.006 0.000 0.717 514 K HN 0.242 nan 8.250 nan 0.000 0.442 515 M N 0.845 120.442 119.600 -0.005 0.000 2.132 515 M HA -0.111 4.362 4.480 -0.013 0.000 0.263 515 M C 1.800 178.097 176.300 -0.005 0.000 1.065 515 M CA 1.539 56.835 55.300 -0.006 0.000 1.122 515 M CB -0.129 32.469 32.600 -0.002 0.000 1.365 515 M HN -0.125 nan 8.290 nan 0.000 0.411 516 V N 0.529 120.441 119.914 -0.002 0.000 2.343 516 V HA -0.239 3.873 4.120 -0.013 0.000 0.247 516 V C 2.514 178.606 176.094 -0.003 0.000 1.051 516 V CA 2.023 64.323 62.300 -0.002 0.000 1.036 516 V CB -0.786 31.037 31.823 0.000 0.000 0.654 516 V HN 0.490 nan 8.190 nan 0.000 0.451 517 R N -0.161 120.337 120.500 -0.004 0.000 2.075 517 R HA -0.170 4.162 4.340 -0.013 0.000 0.232 517 R C 2.151 178.447 176.300 -0.007 0.000 1.126 517 R CA 1.758 57.855 56.100 -0.005 0.000 0.963 517 R CB -0.459 29.838 30.300 -0.005 0.000 0.858 517 R HN 0.562 nan 8.270 nan 0.000 0.435 518 D N 0.501 120.896 120.400 -0.009 0.000 2.123 518 D HA -0.135 4.497 4.640 -0.013 0.000 0.196 518 D C 1.733 178.025 176.300 -0.014 0.000 0.992 518 D CA 1.558 55.549 54.000 -0.014 0.000 0.833 518 D CB 0.039 40.829 40.800 -0.018 0.000 0.954 518 D HN 0.225 nan 8.370 nan 0.000 0.455 519 A N -0.032 122.781 122.820 -0.011 0.000 1.930 519 A HA -0.019 4.293 4.320 -0.013 0.000 0.217 519 A C 2.265 179.846 177.584 -0.005 0.000 1.175 519 A CA 2.265 54.297 52.037 -0.009 0.000 0.627 519 A CB -1.194 17.803 19.000 -0.005 0.000 0.815 519 A HN 0.372 nan 8.150 nan 0.000 0.443 520 E N -0.344 119.854 120.200 -0.004 0.000 2.106 520 E HA 0.101 4.443 4.350 -0.013 0.000 0.192 520 E C 2.144 178.743 176.600 -0.002 0.000 0.984 520 E CA 1.658 58.057 56.400 -0.002 0.000 0.806 520 E CB -0.974 28.724 29.700 -0.002 0.000 0.750 520 E HN 0.960 nan 8.360 nan 0.000 0.458 521 A N 0.346 123.163 122.820 -0.005 0.000 2.119 521 A HA -0.010 4.302 4.320 -0.013 0.000 0.216 521 A C 1.787 179.367 177.584 -0.006 0.000 1.152 521 A CA 1.116 53.150 52.037 -0.005 0.000 0.708 521 A CB 0.086 19.081 19.000 -0.008 0.000 0.805 521 A HN 0.385 nan 8.150 nan 0.000 0.460 522 N N -0.678 118.017 118.700 -0.007 0.000 2.235 522 N HA 0.256 4.988 4.740 -0.013 0.000 0.231 522 N C 1.352 176.863 175.510 0.001 0.000 1.177 522 N CA 0.711 53.755 53.050 -0.008 0.000 0.874 522 N CB 0.603 39.076 38.487 -0.023 0.000 1.097 522 N HN 0.387 nan 8.380 nan 0.000 0.518 523 A N 1.078 123.901 122.820 0.005 0.000 1.908 523 A HA -0.208 4.104 4.320 -0.013 0.000 0.218 523 A C 2.169 179.765 177.584 0.020 0.000 1.181 523 A CA 1.662 53.706 52.037 0.012 0.000 0.627 523 A CB -0.198 18.807 19.000 0.009 0.000 0.818 523 A HN 0.244 nan 8.150 nan 0.000 0.445 524 E N 0.031 120.242 120.200 0.017 0.000 2.076 524 E HA 0.074 4.416 4.350 -0.013 0.000 0.190 524 E C 1.971 178.591 176.600 0.033 0.000 0.979 524 E CA 1.423 57.836 56.400 0.022 0.000 0.807 524 E CB -0.513 29.196 29.700 0.015 0.000 0.761 524 E HN 0.415 nan 8.360 nan 0.000 0.454 525 A N 0.646 123.483 122.820 0.029 0.000 1.972 525 A HA -0.180 4.133 4.320 -0.013 0.000 0.219 525 A C 1.797 179.429 177.584 0.079 0.000 1.169 525 A CA 1.888 53.950 52.037 0.041 0.000 0.635 525 A CB -0.603 18.407 19.000 0.016 0.000 0.810 525 A HN 0.262 nan 8.150 nan 0.000 0.446 526 D N -1.027 119.413 120.400 0.068 0.000 2.194 526 D HA -0.081 4.552 4.640 -0.013 0.000 0.204 526 D C 2.077 178.468 176.300 0.152 0.000 0.964 526 D CA 0.801 54.871 54.000 0.117 0.000 0.846 526 D CB -0.262 40.577 40.800 0.065 0.000 0.962 526 D HN 0.506 nan 8.370 nan 0.000 0.490 527 R N 0.866 121.419 120.500 0.088 0.000 2.092 527 R HA -0.091 4.241 4.340 -0.013 0.000 0.231 527 R C 1.577 177.913 176.300 0.060 0.000 1.119 527 R CA 0.976 57.113 56.100 0.062 0.000 0.970 527 R CB 0.192 30.514 30.300 0.037 0.000 0.864 527 R HN -0.030 nan 8.270 nan 0.000 0.440 528 K N -0.088 120.359 120.400 0.077 0.000 2.167 528 K HA -0.112 4.200 4.320 -0.013 0.000 0.203 528 K C 1.818 178.472 176.600 0.090 0.000 1.052 528 K CA 0.757 57.083 56.287 0.065 0.000 0.956 528 K CB -0.358 32.180 32.500 0.063 0.000 0.735 528 K HN 0.184 nan 8.250 nan 0.000 0.451 529 F N 3.144 123.090 119.950 -0.006 0.000 2.186 529 F HA -0.118 4.402 4.527 -0.012 0.000 0.299 529 F C 1.948 177.743 175.800 -0.008 0.000 1.090 529 F CA 1.377 59.372 58.000 -0.008 0.000 1.307 529 F CB 0.091 39.086 39.000 -0.009 0.000 1.019 529 F HN -0.015 nan 8.300 nan 0.000 0.489 530 E N 0.449 120.603 120.200 -0.077 0.000 2.106 530 E HA -0.205 4.137 4.350 -0.013 0.000 0.192 530 E C 2.052 178.537 176.600 -0.192 0.000 0.984 530 E CA 1.545 57.839 56.400 -0.177 0.000 0.806 530 E CB -0.319 29.366 29.700 -0.026 0.000 0.750 530 E HN 0.642 nan 8.360 nan 0.000 0.458 531 E N 0.710 120.840 120.200 -0.115 0.000 2.046 531 E HA -0.150 4.192 4.350 -0.013 0.000 0.190 531 E C 2.158 178.684 176.600 -0.123 0.000 0.982 531 E CA 0.414 56.761 56.400 -0.088 0.000 0.800 531 E CB -0.127 29.548 29.700 -0.043 0.000 0.756 531 E HN 0.027 nan 8.360 nan 0.000 0.449 532 L N 0.874 122.009 121.223 -0.147 0.000 2.043 532 L HA -0.187 4.145 4.340 -0.013 0.000 0.212 532 L C 2.136 178.872 176.870 -0.223 0.000 1.075 532 L CA 1.523 56.271 54.840 -0.153 0.000 0.752 532 L CB -0.301 41.682 42.059 -0.126 0.000 0.891 532 L HN -0.032 nan 8.230 nan 0.000 0.432 533 V N -0.548 119.142 119.914 -0.374 0.000 2.591 533 V HA -0.253 3.859 4.120 -0.013 0.000 0.249 533 V C 2.525 178.486 176.094 -0.221 0.000 1.053 533 V CA 1.611 63.682 62.300 -0.381 0.000 1.068 533 V CB -0.450 31.025 31.823 -0.580 0.000 0.689 533 V HN 0.686 nan 8.190 nan 0.000 0.462 534 Q N 0.063 119.757 119.800 -0.177 0.000 2.096 534 Q HA -0.227 4.105 4.340 -0.013 0.000 0.204 534 Q C 2.107 178.051 176.000 -0.094 0.000 0.982 534 Q CA 2.537 58.273 55.803 -0.111 0.000 0.850 534 Q CB -0.201 28.490 28.738 -0.079 0.000 0.901 534 Q HN 0.622 nan 8.270 nan 0.000 0.422 535 T N 0.258 114.757 114.554 -0.092 0.000 2.851 535 T HA -0.021 4.321 4.350 -0.013 0.000 0.262 535 T C 1.719 176.375 174.700 -0.074 0.000 1.043 535 T CA 1.036 63.097 62.100 -0.065 0.000 1.140 535 T CB -0.148 68.689 68.868 -0.052 0.000 0.872 535 T HN 0.300 nan 8.240 nan 0.000 0.446 536 R N 1.235 121.677 120.500 -0.097 0.000 2.103 536 R HA -0.079 4.253 4.340 -0.013 0.000 0.242 536 R C 2.340 178.566 176.300 -0.123 0.000 1.142 536 R CA 1.463 57.507 56.100 -0.093 0.000 0.960 536 R CB -0.266 29.973 30.300 -0.102 0.000 0.858 536 R HN 0.310 nan 8.270 nan 0.000 0.439 537 N N 0.682 119.282 118.700 -0.167 0.000 2.188 537 N HA -0.141 4.591 4.740 -0.013 0.000 0.184 537 N C 1.706 177.016 175.510 -0.334 0.000 1.018 537 N CA 1.155 54.031 53.050 -0.289 0.000 0.858 537 N CB -0.150 38.180 38.487 -0.262 0.000 0.989 537 N HN 0.321 nan 8.380 nan 0.000 0.426 538 Q N -0.168 119.553 119.800 -0.131 0.000 2.124 538 Q HA -0.033 4.300 4.340 -0.013 0.000 0.202 538 Q C 2.085 178.084 176.000 -0.002 0.000 0.977 538 Q CA 1.492 57.286 55.803 -0.015 0.000 0.850 538 Q CB -0.299 28.443 28.738 0.008 0.000 0.901 538 Q HN 0.418 nan 8.270 nan 0.000 0.429 539 G N 0.456 109.235 108.800 -0.035 0.000 2.403 539 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.216 539 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.216 539 G C 1.046 175.960 174.900 0.024 0.000 1.154 539 G CA 0.858 45.956 45.100 -0.002 0.000 0.784 539 G HN 0.236 nan 8.290 nan 0.000 0.538 540 D N 0.095 120.479 120.400 -0.027 0.000 2.144 540 D HA -0.059 4.573 4.640 -0.013 0.000 0.200 540 D C 2.079 178.493 176.300 0.191 0.000 0.978 540 D CA 0.742 54.777 54.000 0.058 0.000 0.833 540 D CB -0.281 40.464 40.800 -0.092 0.000 0.961 540 D HN 0.556 nan 8.370 nan 0.000 0.470 541 H N -1.078 118.029 119.070 0.062 0.000 2.389 541 H HA -0.051 4.499 4.556 -0.011 0.000 0.299 541 H C 1.903 177.281 175.328 0.082 0.000 1.081 541 H CA 0.612 56.684 56.048 0.039 0.000 1.345 541 H CB 0.294 30.053 29.762 -0.004 0.000 1.393 541 H HN 0.084 nan 8.280 nan 0.000 0.520 542 L N 0.358 121.694 121.223 0.189 0.000 2.072 542 L HA -0.078 4.255 4.340 -0.013 0.000 0.205 542 L C 2.063 178.996 176.870 0.106 0.000 1.079 542 L CA 1.064 55.974 54.840 0.117 0.000 0.752 542 L CB -0.523 41.580 42.059 0.074 0.000 0.906 542 L HN 0.172 nan 8.230 nan 0.000 0.436 543 L N -0.536 120.757 121.223 0.116 0.000 2.013 543 L HA -0.274 4.058 4.340 -0.013 0.000 0.212 543 L C 2.459 179.354 176.870 0.041 0.000 1.073 543 L CA 2.074 56.951 54.840 0.062 0.000 0.753 543 L CB -0.756 41.336 42.059 0.055 0.000 0.890 543 L HN 0.412 nan 8.230 nan 0.000 0.432 544 H N -1.821 117.280 119.070 0.052 0.000 2.389 544 H HA -0.026 4.524 4.556 -0.011 0.000 0.299 544 H C 2.370 177.721 175.328 0.037 0.000 1.081 544 H CA 1.511 57.589 56.048 0.051 0.000 1.345 544 H CB -0.192 29.617 29.762 0.079 0.000 1.393 544 H HN 0.306 nan 8.280 nan 0.000 0.520 545 S N -0.691 115.104 115.700 0.159 0.000 2.387 545 S HA -0.116 4.346 4.470 -0.013 0.000 0.226 545 S C 2.072 176.703 174.600 0.052 0.000 1.026 545 S CA 1.459 59.711 58.200 0.086 0.000 0.972 545 S CB -0.126 63.113 63.200 0.065 0.000 0.814 545 S HN 0.481 nan 8.310 nan 0.000 0.477 546 T N 1.631 116.212 114.554 0.046 0.000 2.812 546 T HA 0.010 4.353 4.350 -0.013 0.000 0.264 546 T C 1.918 176.624 174.700 0.010 0.000 1.042 546 T CA 0.922 63.035 62.100 0.023 0.000 1.140 546 T CB -0.107 68.772 68.868 0.018 0.000 0.870 546 T HN 0.235 nan 8.240 nan 0.000 0.445 547 R N 0.907 121.407 120.500 0.001 0.000 2.073 547 R HA -0.078 4.254 4.340 -0.013 0.000 0.234 547 R C 2.458 178.757 176.300 -0.001 0.000 1.134 547 R CA 1.419 57.509 56.100 -0.017 0.000 0.952 547 R CB -0.134 30.132 30.300 -0.056 0.000 0.850 547 R HN 0.071 nan 8.270 nan 0.000 0.433 548 K N 0.692 121.101 120.400 0.015 0.000 2.063 548 K HA -0.173 4.139 4.320 -0.013 0.000 0.208 548 K C 1.864 178.472 176.600 0.014 0.000 1.048 548 K CA 1.774 58.073 56.287 0.020 0.000 0.928 548 K CB -0.031 32.489 32.500 0.034 0.000 0.713 548 K HN 0.259 nan 8.250 nan 0.000 0.442 549 Q N -0.628 119.180 119.800 0.014 0.000 2.172 549 Q HA -0.052 4.280 4.340 -0.013 0.000 0.200 549 Q C 2.024 178.028 176.000 0.006 0.000 0.964 549 Q CA 1.202 57.011 55.803 0.010 0.000 0.855 549 Q CB 0.107 28.851 28.738 0.011 0.000 0.918 549 Q HN 0.101 nan 8.270 nan 0.000 0.444 550 V N 1.197 121.113 119.914 0.004 0.000 2.307 550 V HA -0.267 3.845 4.120 -0.013 0.000 0.245 550 V C 2.215 178.309 176.094 0.001 0.000 1.045 550 V CA 1.985 64.286 62.300 0.001 0.000 1.024 550 V CB -0.470 31.352 31.823 -0.002 0.000 0.651 550 V HN 0.412 nan 8.190 nan 0.000 0.449 551 E N 0.129 120.330 120.200 0.001 0.000 2.038 551 E HA -0.284 4.059 4.350 -0.013 0.000 0.195 551 E C 2.198 178.800 176.600 0.003 0.000 1.000 551 E CA 1.756 58.157 56.400 0.002 0.000 0.803 551 E CB -0.148 29.554 29.700 0.003 0.000 0.750 551 E HN 0.676 nan 8.360 nan 0.000 0.448 552 E N -0.453 119.750 120.200 0.005 0.000 2.187 552 E HA -0.228 4.114 4.350 -0.013 0.000 0.199 552 E C 1.707 178.309 176.600 0.004 0.000 1.004 552 E CA 1.078 57.481 56.400 0.005 0.000 0.813 552 E CB -0.067 29.637 29.700 0.006 0.000 0.736 552 E HN 0.335 nan 8.360 nan 0.000 0.468 553 A N -0.068 122.754 122.820 0.003 0.000 2.063 553 A HA 0.277 4.589 4.320 -0.013 0.000 0.211 553 A C 1.969 179.554 177.584 0.002 0.000 1.177 553 A CA 0.981 53.019 52.037 0.003 0.000 0.759 553 A CB -0.358 18.643 19.000 0.003 0.000 0.857 553 A HN 0.327 nan 8.150 nan 0.000 0.468 554 G N 0.413 109.214 108.800 0.002 0.000 3.344 554 G HA2 -0.522 3.430 3.960 -0.013 0.000 0.370 554 G HA3 -0.522 3.430 3.960 -0.013 0.000 0.370 554 G C 1.108 176.008 174.900 0.001 0.000 1.646 554 G CA 1.607 46.708 45.100 0.001 0.000 1.686 554 G HN 0.468 nan 8.290 nan 0.000 0.823 555 D N 0.457 120.858 120.400 0.001 0.000 2.327 555 D HA 0.127 4.759 4.640 -0.013 0.000 0.205 555 D C 2.413 178.714 176.300 0.001 0.000 0.989 555 D CA 0.848 54.849 54.000 0.001 0.000 0.873 555 D CB -0.062 40.738 40.800 0.001 0.000 0.955 555 D HN 0.551 nan 8.370 nan 0.000 0.515 556 K N -0.189 120.212 120.400 0.001 0.000 2.426 556 K HA 0.046 4.358 4.320 -0.013 0.000 0.193 556 K C 0.418 177.019 176.600 0.001 0.000 1.028 556 K CA -0.212 56.075 56.287 0.001 0.000 1.047 556 K CB 0.838 33.339 32.500 0.001 0.000 0.821 556 K HN 0.053 nan 8.250 nan 0.000 0.513 557 L N 3.123 124.347 121.223 0.001 0.000 2.260 557 L HA 0.273 4.605 4.340 -0.013 0.000 0.289 557 L C -2.640 174.230 176.870 0.000 0.000 1.057 557 L CA -2.307 52.533 54.840 0.001 0.000 0.811 557 L CB 0.595 42.655 42.059 0.001 0.000 1.184 557 L HN -0.172 nan 8.230 nan 0.000 0.429 558 P HA 0.061 nan 4.420 nan 0.000 0.265 558 P C 0.155 177.455 177.300 -0.000 0.000 1.193 558 P CA 0.155 63.255 63.100 0.000 0.000 0.765 558 P CB 0.797 32.498 31.700 0.000 0.000 0.823 559 A N 2.996 125.816 122.820 -0.000 0.000 2.019 559 A HA -0.200 4.112 4.320 -0.013 0.000 0.219 559 A C 1.580 179.164 177.584 -0.001 0.000 1.164 559 A CA 1.812 53.848 52.037 -0.001 0.000 0.644 559 A CB -1.068 17.932 19.000 -0.001 0.000 0.805 559 A HN 0.504 nan 8.150 nan 0.000 0.449 560 D N 0.492 120.892 120.400 -0.000 0.000 2.092 560 D HA -0.140 4.492 4.640 -0.013 0.000 0.193 560 D C 1.395 177.695 176.300 -0.000 0.000 0.994 560 D CA 1.599 55.599 54.000 -0.000 0.000 0.828 560 D CB -0.211 40.589 40.800 0.000 0.000 0.963 560 D HN 0.405 nan 8.370 nan 0.000 0.450 561 D N 0.016 120.416 120.400 -0.000 0.000 2.117 561 D HA -0.129 4.503 4.640 -0.013 0.000 0.198 561 D C 1.771 178.070 176.300 -0.000 0.000 0.982 561 D CA 0.744 54.745 54.000 0.000 0.000 0.828 561 D CB -0.118 40.682 40.800 0.000 0.000 0.967 561 D HN 0.191 nan 8.370 nan 0.000 0.464 562 K N 0.509 120.909 120.400 -0.001 0.000 2.366 562 K HA -0.031 4.281 4.320 -0.013 0.000 0.198 562 K C 1.460 178.058 176.600 -0.002 0.000 1.044 562 K CA 0.680 56.966 56.287 -0.002 0.000 0.973 562 K CB 0.248 32.747 32.500 -0.002 0.000 0.767 562 K HN -0.021 nan 8.250 nan 0.000 0.475 563 T N 0.150 114.703 114.554 -0.002 0.000 2.937 563 T HA 0.044 4.386 4.350 -0.013 0.000 0.260 563 T C 1.754 176.452 174.700 -0.002 0.000 1.051 563 T CA 0.929 63.027 62.100 -0.002 0.000 1.141 563 T CB 0.066 68.933 68.868 -0.002 0.000 0.879 563 T HN 0.290 nan 8.240 nan 0.000 0.459 564 A N 0.831 123.650 122.820 -0.002 0.000 1.968 564 A HA 0.133 4.445 4.320 -0.013 0.000 0.217 564 A C 2.172 179.755 177.584 -0.001 0.000 1.169 564 A CA 0.872 52.908 52.037 -0.001 0.000 0.638 564 A CB -0.578 18.422 19.000 -0.000 0.000 0.812 564 A HN 0.486 nan 8.150 nan 0.000 0.446 565 I N -0.722 119.846 120.570 -0.002 0.000 2.333 565 I HA -0.111 4.051 4.170 -0.013 0.000 0.246 565 I C 2.237 178.351 176.117 -0.005 0.000 1.106 565 I CA 0.763 62.061 61.300 -0.002 0.000 1.411 565 I CB -0.170 37.829 38.000 -0.002 0.000 1.082 565 I HN 0.197 nan 8.210 nan 0.000 0.420 566 E N 0.615 120.812 120.200 -0.006 0.000 2.153 566 E HA -0.150 4.192 4.350 -0.013 0.000 0.194 566 E C 2.330 178.925 176.600 -0.008 0.000 0.988 566 E CA 1.156 57.550 56.400 -0.008 0.000 0.811 566 E CB -0.200 29.495 29.700 -0.008 0.000 0.746 566 E HN 0.364 nan 8.360 nan 0.000 0.466 567 S N 0.603 116.300 115.700 -0.005 0.000 2.395 567 S HA -0.011 4.451 4.470 -0.013 0.000 0.225 567 S C 2.040 176.637 174.600 -0.004 0.000 1.027 567 S CA 0.828 59.026 58.200 -0.004 0.000 0.965 567 S CB 0.012 63.211 63.200 -0.003 0.000 0.812 567 S HN 0.383 nan 8.310 nan 0.000 0.482 568 A N 1.341 124.159 122.820 -0.003 0.000 1.929 568 A HA 0.126 4.438 4.320 -0.013 0.000 0.216 568 A C 2.057 179.639 177.584 -0.003 0.000 1.176 568 A CA 0.816 52.852 52.037 -0.002 0.000 0.628 568 A CB -0.601 18.399 19.000 -0.000 0.000 0.816 568 A HN 0.423 nan 8.150 nan 0.000 0.444 569 L N -0.665 120.554 121.223 -0.006 0.000 2.046 569 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 569 L C 2.728 179.591 176.870 -0.012 0.000 1.077 569 L CA 1.765 56.599 54.840 -0.011 0.000 0.747 569 L CB -0.686 41.362 42.059 -0.019 0.000 0.896 569 L HN 0.344 nan 8.230 nan 0.000 0.432 570 T N -0.375 114.173 114.554 -0.011 0.000 2.857 570 T HA -0.087 4.256 4.350 -0.013 0.000 0.266 570 T C 1.990 176.687 174.700 -0.006 0.000 1.048 570 T CA 1.104 63.198 62.100 -0.010 0.000 1.139 570 T CB -0.158 68.705 68.868 -0.008 0.000 0.874 570 T HN 0.419 nan 8.240 nan 0.000 0.455 571 A N 1.470 124.288 122.820 -0.004 0.000 1.933 571 A HA -0.001 4.311 4.320 -0.013 0.000 0.218 571 A C 2.212 179.795 177.584 -0.001 0.000 1.175 571 A CA 1.179 53.215 52.037 -0.002 0.000 0.628 571 A CB -0.695 18.305 19.000 -0.001 0.000 0.814 571 A HN 0.408 nan 8.150 nan 0.000 0.444 572 L N 0.043 121.266 121.223 -0.001 0.000 2.109 572 L HA -0.059 4.273 4.340 -0.013 0.000 0.207 572 L C 2.105 178.976 176.870 0.001 0.000 1.086 572 L CA 2.540 57.381 54.840 0.001 0.000 0.760 572 L CB -0.749 41.312 42.059 0.004 0.000 0.910 572 L HN 0.585 nan 8.230 nan 0.000 0.437 573 E N -1.112 119.087 120.200 -0.002 0.000 2.051 573 E HA -0.207 4.135 4.350 -0.013 0.000 0.192 573 E C 1.865 178.466 176.600 0.001 0.000 0.991 573 E CA 1.760 58.159 56.400 -0.002 0.000 0.799 573 E CB -0.050 29.645 29.700 -0.009 0.000 0.748 573 E HN 0.553 nan 8.360 nan 0.000 0.449 574 T N 0.736 115.291 114.554 0.000 0.000 2.622 574 T HA -0.211 4.131 4.350 -0.013 0.000 0.266 574 T C 1.892 176.594 174.700 0.004 0.000 1.047 574 T CA 1.672 63.774 62.100 0.002 0.000 1.159 574 T CB -0.507 68.362 68.868 0.001 0.000 0.863 574 T HN 0.368 nan 8.240 nan 0.000 0.422 575 A N 1.138 123.959 122.820 0.003 0.000 1.958 575 A HA -0.105 4.207 4.320 -0.013 0.000 0.221 575 A C 2.265 179.851 177.584 0.003 0.000 1.178 575 A CA 1.481 53.520 52.037 0.003 0.000 0.642 575 A CB -1.024 17.976 19.000 0.001 0.000 0.816 575 A HN 0.533 nan 8.150 nan 0.000 0.453 576 L N -1.224 120.000 121.223 0.003 0.000 2.265 576 L HA -0.147 4.185 4.340 -0.013 0.000 0.215 576 L C 2.134 179.008 176.870 0.008 0.000 1.117 576 L CA 1.282 56.123 54.840 0.001 0.000 0.782 576 L CB -0.251 41.809 42.059 0.003 0.000 0.914 576 L HN 0.367 nan 8.230 nan 0.000 0.441 577 K N -0.175 120.232 120.400 0.012 0.000 2.459 577 K HA 0.097 4.409 4.320 -0.013 0.000 0.193 577 K C 1.027 177.640 176.600 0.022 0.000 1.030 577 K CA 0.118 56.415 56.287 0.018 0.000 1.026 577 K CB 0.209 32.718 32.500 0.014 0.000 0.809 577 K HN 0.272 nan 8.250 nan 0.000 0.504 578 G N 0.700 109.511 108.800 0.018 0.000 2.531 578 G HA2 0.116 4.068 3.960 -0.013 0.000 0.313 578 G HA3 0.116 4.068 3.960 -0.013 0.000 0.313 578 G C -0.637 174.279 174.900 0.028 0.000 1.238 578 G CA -0.384 44.728 45.100 0.021 0.000 0.994 578 G HN 0.100 nan 8.290 nan 0.000 0.493 579 E N -0.835 119.384 120.200 0.031 0.000 2.685 579 E HA 0.088 4.430 4.350 -0.013 0.000 0.208 579 E C -0.798 175.815 176.600 0.023 0.000 0.996 579 E CA -0.297 56.127 56.400 0.039 0.000 1.054 579 E CB 0.351 30.092 29.700 0.068 0.000 1.075 579 E HN 0.333 nan 8.360 nan 0.000 0.460 580 D N 0.824 121.232 120.400 0.013 0.000 2.359 580 D HA 0.083 4.716 4.640 -0.013 0.000 0.230 580 D C 0.700 177.000 176.300 -0.001 0.000 1.118 580 D CA -0.053 53.951 54.000 0.007 0.000 0.844 580 D CB 1.394 42.198 40.800 0.006 0.000 1.059 580 D HN -0.048 nan 8.370 nan 0.000 0.493 581 K N 2.646 123.043 120.400 -0.005 0.000 2.025 581 K HA -0.087 4.225 4.320 -0.013 0.000 0.207 581 K C 1.827 178.421 176.600 -0.010 0.000 1.049 581 K CA 1.334 57.613 56.287 -0.013 0.000 0.933 581 K CB 0.044 32.535 32.500 -0.015 0.000 0.714 581 K HN 0.460 nan 8.250 nan 0.000 0.438 582 A N 0.892 123.709 122.820 -0.005 0.000 1.883 582 A HA -0.163 4.149 4.320 -0.013 0.000 0.217 582 A C 2.318 179.900 177.584 -0.003 0.000 1.186 582 A CA 2.068 54.103 52.037 -0.004 0.000 0.624 582 A CB -0.999 18.000 19.000 -0.002 0.000 0.822 582 A HN 0.435 nan 8.150 nan 0.000 0.444 583 A N -0.305 122.514 122.820 -0.002 0.000 1.940 583 A HA -0.096 4.216 4.320 -0.013 0.000 0.219 583 A C 2.118 179.701 177.584 -0.002 0.000 1.176 583 A CA 1.590 53.627 52.037 -0.000 0.000 0.631 583 A CB -0.589 18.412 19.000 0.001 0.000 0.814 583 A HN 0.522 nan 8.150 nan 0.000 0.446 584 I N -0.605 119.962 120.570 -0.004 0.000 2.163 584 I HA -0.232 3.930 4.170 -0.013 0.000 0.240 584 I C 2.461 178.575 176.117 -0.004 0.000 1.081 584 I CA 1.546 62.842 61.300 -0.006 0.000 1.353 584 I CB -0.413 37.579 38.000 -0.013 0.000 1.054 584 I HN 0.388 nan 8.210 nan 0.000 0.407 585 E N 0.832 121.029 120.200 -0.005 0.000 2.204 585 E HA -0.202 4.140 4.350 -0.013 0.000 0.195 585 E C 2.266 178.866 176.600 0.000 0.000 0.990 585 E CA 1.158 57.557 56.400 -0.003 0.000 0.821 585 E CB -0.141 29.557 29.700 -0.004 0.000 0.750 585 E HN 0.526 nan 8.360 nan 0.000 0.477 586 A N 1.420 124.240 122.820 -0.000 0.000 1.897 586 A HA -0.137 4.175 4.320 -0.013 0.000 0.215 586 A C 1.949 179.534 177.584 0.002 0.000 1.181 586 A CA 1.013 53.050 52.037 0.001 0.000 0.620 586 A CB -0.046 18.954 19.000 0.000 0.000 0.821 586 A HN -0.065 nan 8.150 nan 0.000 0.443 587 K N -0.327 120.074 120.400 0.001 0.000 2.148 587 K HA 0.042 4.354 4.320 -0.013 0.000 0.204 587 K C 1.844 178.446 176.600 0.004 0.000 1.050 587 K CA 1.262 57.550 56.287 0.002 0.000 0.942 587 K CB -0.544 31.957 32.500 0.002 0.000 0.724 587 K HN 0.613 nan 8.250 nan 0.000 0.446 588 M N 0.237 119.840 119.600 0.005 0.000 2.132 588 M HA -0.180 4.292 4.480 -0.013 0.000 0.263 588 M C 2.239 178.544 176.300 0.008 0.000 1.065 588 M CA 1.453 56.759 55.300 0.009 0.000 1.122 588 M CB -0.220 32.386 32.600 0.010 0.000 1.365 588 M HN -0.028 nan 8.290 nan 0.000 0.411 589 Q N 1.216 121.020 119.800 0.006 0.000 2.096 589 Q HA -0.187 4.145 4.340 -0.013 0.000 0.204 589 Q C 1.529 177.532 176.000 0.004 0.000 0.982 589 Q CA 1.901 57.707 55.803 0.005 0.000 0.850 589 Q CB -0.172 28.568 28.738 0.003 0.000 0.901 589 Q HN 0.526 nan 8.270 nan 0.000 0.422 590 E N -0.661 119.541 120.200 0.004 0.000 2.204 590 E HA -0.147 4.196 4.350 -0.013 0.000 0.194 590 E C 1.750 178.352 176.600 0.003 0.000 0.989 590 E CA 0.860 57.261 56.400 0.003 0.000 0.824 590 E CB -0.101 29.600 29.700 0.002 0.000 0.756 590 E HN 0.291 nan 8.360 nan 0.000 0.477 591 L N 0.531 121.756 121.223 0.005 0.000 2.131 591 L HA 0.037 4.369 4.340 -0.013 0.000 0.206 591 L C 2.122 178.996 176.870 0.006 0.000 1.087 591 L CA 1.590 56.433 54.840 0.005 0.000 0.767 591 L CB -0.394 41.669 42.059 0.007 0.000 0.917 591 L HN -0.014 nan 8.230 nan 0.000 0.441 592 A N -1.165 121.659 122.820 0.007 0.000 1.969 592 A HA -0.216 4.096 4.320 -0.013 0.000 0.218 592 A C 2.232 179.819 177.584 0.005 0.000 1.169 592 A CA 1.573 53.614 52.037 0.008 0.000 0.635 592 A CB -0.500 18.505 19.000 0.008 0.000 0.810 592 A HN 0.615 nan 8.150 nan 0.000 0.445 593 Q N -0.628 119.175 119.800 0.004 0.000 2.297 593 Q HA -0.039 4.293 4.340 -0.013 0.000 0.204 593 Q C 1.505 177.507 176.000 0.003 0.000 0.962 593 Q CA 1.406 57.211 55.803 0.003 0.000 0.879 593 Q CB 0.029 28.768 28.738 0.003 0.000 0.947 593 Q HN 0.702 nan 8.270 nan 0.000 0.462 594 V N -4.343 115.573 119.914 0.003 0.000 3.376 594 V HA 0.289 4.401 4.120 -0.013 0.000 0.313 594 V C 0.810 176.905 176.094 0.003 0.000 1.393 594 V CA 0.075 62.377 62.300 0.002 0.000 1.125 594 V CB 1.093 32.917 31.823 0.002 0.000 1.037 594 V HN -0.018 nan 8.190 nan 0.000 0.440 595 S N 0.303 116.005 115.700 0.004 0.000 2.578 595 S HA 0.180 4.642 4.470 -0.013 0.000 0.231 595 S C 1.570 176.173 174.600 0.004 0.000 0.994 595 S CA -0.248 57.955 58.200 0.004 0.000 0.956 595 S CB 0.255 63.459 63.200 0.007 0.000 0.870 595 S HN 0.505 nan 8.310 nan 0.000 0.494 596 Q N 1.824 121.626 119.800 0.004 0.000 2.124 596 Q HA -0.020 4.312 4.340 -0.013 0.000 0.202 596 Q C 1.964 177.966 176.000 0.003 0.000 0.977 596 Q CA 1.219 57.024 55.803 0.003 0.000 0.850 596 Q CB -0.290 28.450 28.738 0.003 0.000 0.901 596 Q HN 0.287 nan 8.270 nan 0.000 0.429 597 K N 0.763 121.164 120.400 0.002 0.000 2.228 597 K HA -0.050 4.262 4.320 -0.013 0.000 0.202 597 K C 1.791 178.392 176.600 0.002 0.000 1.051 597 K CA 0.303 56.591 56.287 0.002 0.000 0.960 597 K CB -0.349 32.152 32.500 0.002 0.000 0.743 597 K HN 0.131 nan 8.250 nan 0.000 0.458 598 L N 0.058 121.283 121.223 0.003 0.000 2.093 598 L HA -0.016 4.317 4.340 -0.013 0.000 0.208 598 L C 1.705 178.578 176.870 0.004 0.000 1.085 598 L CA 1.609 56.452 54.840 0.004 0.000 0.755 598 L CB -0.386 41.676 42.059 0.004 0.000 0.904 598 L HN 0.148 nan 8.230 nan 0.000 0.435 599 M N -0.750 118.852 119.600 0.004 0.000 2.254 599 M HA -0.106 4.367 4.480 -0.013 0.000 0.265 599 M C 2.128 178.430 176.300 0.003 0.000 1.066 599 M CA 1.300 56.602 55.300 0.004 0.000 1.123 599 M CB -1.072 31.531 32.600 0.005 0.000 1.388 599 M HN 0.350 nan 8.290 nan 0.000 0.425 600 E N 0.205 120.407 120.200 0.003 0.000 2.046 600 E HA -0.098 4.244 4.350 -0.013 0.000 0.190 600 E C 2.124 178.725 176.600 0.002 0.000 0.982 600 E CA 0.956 57.357 56.400 0.002 0.000 0.800 600 E CB -0.031 29.670 29.700 0.002 0.000 0.756 600 E HN 0.406 nan 8.360 nan 0.000 0.449 601 I N 1.290 121.862 120.570 0.002 0.000 2.113 601 I HA -0.290 3.872 4.170 -0.013 0.000 0.238 601 I C 2.591 178.709 176.117 0.003 0.000 1.070 601 I CA 1.114 62.415 61.300 0.002 0.000 1.332 601 I CB -0.377 37.624 38.000 0.002 0.000 1.044 601 I HN 0.082 nan 8.210 nan 0.000 0.402 602 A N 0.119 122.941 122.820 0.003 0.000 1.986 602 A HA -0.206 4.106 4.320 -0.013 0.000 0.220 602 A C 1.746 179.332 177.584 0.003 0.000 1.171 602 A CA 2.111 54.150 52.037 0.004 0.000 0.640 602 A CB -1.269 17.734 19.000 0.005 0.000 0.811 602 A HN 0.528 nan 8.150 nan 0.000 0.451 603 Q N 0.000 119.801 119.800 0.002 0.000 2.315 603 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 603 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 603 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481