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 1dkx_1_A DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVTI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FDELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEIAQQQHA 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 0.000 176.097 176.094 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 0.004 0.000 1.184 390 L N 0.738 121.963 121.223 0.004 0.000 2.463 390 L HA 0.510 4.850 4.340 -0.000 0.000 0.219 390 L C 0.565 177.437 176.870 0.004 0.000 1.088 390 L CA 1.494 56.336 54.840 0.004 0.000 0.849 390 L CB 0.603 42.664 42.059 0.003 0.000 1.012 390 L HN 0.423 nan 8.230 nan 0.000 0.468 391 L N -0.382 120.843 121.223 0.004 0.000 2.303 391 L HA 0.821 5.161 4.340 -0.000 0.000 0.256 391 L C -1.128 175.745 176.870 0.005 0.000 1.034 391 L CA -0.632 54.211 54.840 0.004 0.000 0.832 391 L CB 1.968 44.029 42.059 0.004 0.000 1.403 391 L HN -0.073 nan 8.230 nan 0.000 0.419 392 L N 0.639 121.866 121.223 0.006 0.000 2.526 392 L HA 0.449 4.789 4.340 -0.000 0.000 0.263 392 L C -1.659 175.215 176.870 0.007 0.000 0.943 392 L CA -0.779 54.065 54.840 0.007 0.000 0.859 392 L CB 2.195 44.259 42.059 0.008 0.000 1.313 392 L HN 0.842 nan 8.230 nan 0.000 0.406 393 D N 2.687 123.091 120.400 0.007 0.000 2.339 393 D HA 0.439 5.079 4.640 -0.000 0.000 0.241 393 D C -0.582 175.723 176.300 0.009 0.000 1.183 393 D CA 0.112 54.116 54.000 0.007 0.000 0.859 393 D CB 1.317 42.121 40.800 0.006 0.000 1.067 393 D HN 0.264 nan 8.370 nan 0.000 0.484 394 V N 0.798 120.719 119.914 0.011 0.000 3.074 394 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 394 V C 0.082 176.186 176.094 0.016 0.000 1.117 394 V CA -0.971 61.337 62.300 0.014 0.000 1.014 394 V CB 1.477 33.309 31.823 0.015 0.000 1.057 394 V HN 0.499 nan 8.190 nan 0.000 0.438 395 T N 0.588 115.155 114.554 0.021 0.000 2.761 395 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 395 T C -1.359 173.353 174.700 0.021 0.000 0.934 395 T CA -1.029 61.086 62.100 0.024 0.000 1.091 395 T CB 1.036 69.925 68.868 0.035 0.000 0.896 395 T HN 0.756 nan 8.240 nan 0.000 0.515 396 P HA 0.086 nan 4.420 nan 0.000 0.220 396 P C 0.178 177.486 177.300 0.014 0.000 1.152 396 P CA 0.489 63.597 63.100 0.014 0.000 0.812 396 P CB 0.394 32.100 31.700 0.010 0.000 0.792 397 L N -1.494 119.739 121.223 0.018 0.000 2.327 397 L HA 0.355 4.695 4.340 -0.000 0.000 0.258 397 L C 0.313 177.197 176.870 0.023 0.000 1.024 397 L CA -1.088 53.762 54.840 0.017 0.000 0.825 397 L CB 1.984 44.051 42.059 0.014 0.000 1.386 397 L HN -0.328 nan 8.230 nan 0.000 0.417 398 S N 1.237 116.947 115.700 0.017 0.000 2.576 398 S HA 0.514 4.984 4.470 -0.000 0.000 0.276 398 S C -0.429 174.184 174.600 0.022 0.000 1.339 398 S CA -0.340 57.869 58.200 0.014 0.000 1.039 398 S CB 0.365 63.565 63.200 0.000 0.000 0.902 398 S HN 0.244 nan 8.310 nan 0.000 0.516 399 L N 2.120 123.356 121.223 0.022 0.000 2.362 399 L HA 0.810 5.150 4.340 -0.000 0.000 0.275 399 L C 0.599 177.397 176.870 -0.119 0.000 0.998 399 L CA -0.329 54.555 54.840 0.074 0.000 0.820 399 L CB 1.853 44.050 42.059 0.229 0.000 1.270 399 L HN 0.857 nan 8.230 nan 0.000 0.415 400 G N 2.642 111.406 108.800 -0.061 0.000 2.570 400 G HA2 0.638 4.598 3.960 -0.000 0.000 0.310 400 G HA3 0.638 4.598 3.960 -0.000 0.000 0.310 400 G C -1.662 173.258 174.900 0.034 0.000 1.266 400 G CA -0.506 44.435 45.100 -0.265 0.000 0.825 400 G HN 0.648 nan 8.290 nan 0.000 0.483 401 I N -2.555 118.001 120.570 -0.024 0.000 3.042 401 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 401 I C -0.652 175.437 176.117 -0.046 0.000 1.117 401 I CA -1.042 60.255 61.300 -0.005 0.000 1.003 401 I CB 2.602 40.571 38.000 -0.052 0.000 1.228 401 I HN 0.567 nan 8.210 nan 0.000 0.443 402 E N 2.376 122.554 120.200 -0.037 0.000 2.259 402 E HA 0.391 4.741 4.350 -0.000 0.000 0.281 402 E C -0.725 175.877 176.600 0.004 0.000 1.037 402 E CA -0.367 56.041 56.400 0.015 0.000 0.854 402 E CB 1.020 30.781 29.700 0.102 0.000 1.051 402 E HN 0.782 nan 8.360 nan 0.000 0.409 403 T N 1.133 115.713 114.554 0.044 0.000 2.927 403 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 403 T C 0.516 175.254 174.700 0.063 0.000 1.040 403 T CA -1.014 61.120 62.100 0.057 0.000 1.010 403 T CB 0.927 69.870 68.868 0.124 0.000 1.177 403 T HN 0.603 nan 8.240 nan 0.000 0.546 404 M N 1.523 121.155 119.600 0.055 0.000 2.336 404 M HA 0.280 4.760 4.480 -0.000 0.000 0.371 404 M C 1.224 177.545 176.300 0.035 0.000 1.542 404 M CA 2.193 57.516 55.300 0.039 0.000 0.959 404 M CB -0.854 31.761 32.600 0.026 0.000 2.033 404 M HN 1.298 nan 8.290 nan 0.000 0.472 405 G N 2.431 111.258 108.800 0.046 0.000 2.211 405 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.201 405 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.201 405 G C 0.673 175.668 174.900 0.157 0.000 0.997 405 G CA 0.008 45.135 45.100 0.043 0.000 0.652 405 G HN 1.799 nan 8.290 nan 0.000 0.500 406 G N -1.408 107.490 108.800 0.165 0.000 2.182 406 G HA2 0.131 4.091 3.960 -0.000 0.000 0.248 406 G HA3 0.131 4.091 3.960 -0.000 0.000 0.248 406 G C 0.481 175.577 174.900 0.326 0.000 1.042 406 G CA 0.889 46.120 45.100 0.218 0.000 0.775 406 G HN 1.887 nan 8.290 nan 0.000 0.501 407 V N 0.652 120.728 119.914 0.269 0.000 2.630 407 V HA 0.809 4.928 4.120 -0.000 0.000 0.305 407 V C 0.737 176.923 176.094 0.154 0.000 1.046 407 V CA -0.751 61.732 62.300 0.305 0.000 0.934 407 V CB 1.748 33.684 31.823 0.189 0.000 1.003 407 V HN 0.497 nan 8.190 nan 0.000 0.451 408 M N 4.981 124.655 119.600 0.122 0.000 2.180 408 M HA 0.401 4.881 4.480 -0.000 0.000 0.358 408 M C -0.598 175.733 176.300 0.052 0.000 1.233 408 M CA 0.149 55.480 55.300 0.051 0.000 1.114 408 M CB 0.989 33.599 32.600 0.015 0.000 1.594 408 M HN 0.708 nan 8.290 nan 0.000 0.467 409 T N 3.798 118.377 114.554 0.042 0.000 2.770 409 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 409 T C -0.448 174.249 174.700 -0.005 0.000 0.988 409 T CA -0.463 61.672 62.100 0.058 0.000 0.957 409 T CB 1.068 70.038 68.868 0.169 0.000 0.930 409 T HN 0.663 nan 8.240 nan 0.000 0.443 410 T N 5.041 119.577 114.554 -0.031 0.000 2.794 410 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 410 T C 0.981 175.598 174.700 -0.139 0.000 0.949 410 T CA -0.678 61.366 62.100 -0.093 0.000 1.101 410 T CB 0.650 69.485 68.868 -0.054 0.000 0.905 410 T HN 0.256 nan 8.240 nan 0.000 0.516 411 L N 2.314 123.350 121.223 -0.312 0.000 2.362 411 L HA 0.352 4.692 4.340 -0.000 0.000 0.204 411 L C 0.472 177.286 176.870 -0.094 0.000 1.060 411 L CA 0.969 55.620 54.840 -0.315 0.000 0.827 411 L CB 0.022 41.573 42.059 -0.847 0.000 1.027 411 L HN 0.563 nan 8.230 nan 0.000 0.474 412 I N 0.330 120.840 120.570 -0.100 0.000 2.410 412 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 412 I C 0.441 176.584 176.117 0.044 0.000 1.009 412 I CA -0.567 60.789 61.300 0.093 0.000 1.111 412 I CB 1.213 39.276 38.000 0.105 0.000 1.262 412 I HN -0.079 nan 8.210 nan 0.000 0.443 413 A N 6.545 129.402 122.820 0.063 0.000 2.346 413 A HA 0.215 4.535 4.320 -0.000 0.000 0.252 413 A C 0.499 178.105 177.584 0.036 0.000 1.089 413 A CA -0.354 51.702 52.037 0.031 0.000 0.797 413 A CB 0.368 19.383 19.000 0.024 0.000 1.047 413 A HN 0.782 nan 8.150 nan 0.000 0.494 414 K N 0.493 120.907 120.400 0.023 0.000 2.436 414 K HA 0.016 4.336 4.320 -0.000 0.000 0.275 414 K C -0.117 176.498 176.600 0.024 0.000 0.999 414 K CA 0.950 57.250 56.287 0.022 0.000 0.980 414 K CB -0.305 32.203 32.500 0.014 0.000 0.919 414 K HN 0.782 nan 8.250 nan 0.000 0.484 415 N N 1.131 119.845 118.700 0.024 0.000 2.780 415 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 415 N C -1.395 174.132 175.510 0.029 0.000 1.102 415 N CA 0.722 53.786 53.050 0.023 0.000 0.697 415 N CB -1.026 37.472 38.487 0.018 0.000 1.028 415 N HN 0.529 nan 8.380 nan 0.000 0.554 416 T N 0.486 115.062 114.554 0.037 0.000 2.845 416 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 416 T C 0.841 175.559 174.700 0.030 0.000 0.980 416 T CA -0.398 61.729 62.100 0.046 0.000 1.071 416 T CB 1.181 70.090 68.868 0.068 0.000 0.941 416 T HN 0.253 nan 8.240 nan 0.000 0.487 417 T N 1.374 115.944 114.554 0.027 0.000 2.869 417 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 417 T C 0.299 175.005 174.700 0.009 0.000 0.987 417 T CA -0.920 61.191 62.100 0.017 0.000 1.109 417 T CB -0.096 68.783 68.868 0.017 0.000 0.932 417 T HN 0.599 nan 8.240 nan 0.000 0.518 418 I N 0.642 121.215 120.570 0.006 0.000 2.676 418 I HA 0.675 4.845 4.170 -0.000 0.000 0.309 418 I C -2.231 173.888 176.117 0.003 0.000 0.990 418 I CA -3.056 58.244 61.300 0.001 0.000 1.168 418 I CB 1.218 39.220 38.000 0.004 0.000 1.343 418 I HN 0.421 nan 8.210 nan 0.000 0.482 419 P HA 0.153 nan 4.420 nan 0.000 0.270 419 P C -0.472 176.814 177.300 -0.023 0.000 1.223 419 P CA 0.096 63.194 63.100 -0.003 0.000 0.785 419 P CB 1.106 32.808 31.700 0.003 0.000 0.923 420 T N -0.399 114.126 114.554 -0.048 0.000 3.087 420 T HA 0.408 4.758 4.350 -0.000 0.000 0.351 420 T C -1.854 172.746 174.700 -0.168 0.000 1.520 420 T CA -0.809 61.211 62.100 -0.135 0.000 1.111 420 T CB 1.102 69.861 68.868 -0.183 0.000 1.353 420 T HN 0.609 nan 8.240 nan 0.000 0.481 421 K N 3.100 123.356 120.400 -0.241 0.000 2.565 421 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 421 K C -1.569 174.974 176.600 -0.095 0.000 0.958 421 K CA -0.617 55.602 56.287 -0.114 0.000 0.806 421 K CB 1.081 33.580 32.500 -0.002 0.000 1.194 421 K HN 0.847 nan 8.250 nan 0.000 0.434 422 H N 0.499 119.644 119.070 0.124 0.000 2.768 422 H HA 0.481 5.037 4.556 -0.000 0.000 0.371 422 H C -0.985 174.424 175.328 0.135 0.000 1.151 422 H CA -1.135 54.971 56.048 0.097 0.000 1.165 422 H CB 2.421 32.218 29.762 0.057 0.000 1.722 422 H HN 0.465 nan 8.280 nan 0.000 0.543 423 S N 1.168 117.010 115.700 0.236 0.000 2.627 423 S HA 0.437 4.907 4.470 -0.000 0.000 0.283 423 S C -1.253 173.420 174.600 0.121 0.000 1.127 423 S CA -0.857 57.461 58.200 0.197 0.000 0.863 423 S CB 2.730 66.023 63.200 0.156 0.000 1.121 423 S HN 0.625 nan 8.310 nan 0.000 0.479 424 Q N 0.710 120.594 119.800 0.140 0.000 2.426 424 Q HA 0.542 4.882 4.340 -0.000 0.000 0.278 424 Q C -2.156 173.815 176.000 -0.049 0.000 1.007 424 Q CA -0.518 55.259 55.803 -0.044 0.000 0.850 424 Q CB 1.769 30.412 28.738 -0.159 0.000 1.427 424 Q HN 0.505 nan 8.270 nan 0.000 0.391 425 V N 4.108 123.892 119.914 -0.216 0.000 2.394 425 V HA 0.547 4.667 4.120 -0.000 0.000 0.282 425 V C -0.699 175.201 176.094 -0.323 0.000 1.031 425 V CA -0.141 62.099 62.300 -0.100 0.000 0.881 425 V CB 0.527 32.323 31.823 -0.044 0.000 0.982 425 V HN 0.578 nan 8.190 nan 0.000 0.451 426 F N 1.918 121.881 119.950 0.021 0.000 2.631 426 F HA 0.811 5.338 4.527 -0.000 0.000 0.350 426 F C 0.667 176.471 175.800 0.007 0.000 1.080 426 F CA -0.584 57.422 58.000 0.010 0.000 1.026 426 F CB 1.868 40.876 39.000 0.014 0.000 1.347 426 F HN 0.479 nan 8.300 nan 0.000 0.501 427 S N -1.485 114.338 115.700 0.206 0.000 2.840 427 S HA 0.609 5.079 4.470 -0.000 0.000 0.307 427 S C -1.048 173.602 174.600 0.084 0.000 1.180 427 S CA -0.528 57.736 58.200 0.107 0.000 0.846 427 S CB 1.073 64.307 63.200 0.057 0.000 1.233 427 S HN 0.757 nan 8.310 nan 0.000 0.548 428 T N 0.062 114.642 114.554 0.044 0.000 2.913 428 T HA 0.688 5.038 4.350 -0.000 0.000 0.287 428 T C 0.893 175.594 174.700 0.001 0.000 1.008 428 T CA -0.102 62.010 62.100 0.020 0.000 1.067 428 T CB 1.236 70.112 68.868 0.013 0.000 0.996 428 T HN 0.781 nan 8.240 nan 0.000 0.513 429 A N 0.753 123.567 122.820 -0.010 0.000 2.147 429 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 429 A C 0.757 178.302 177.584 -0.066 0.000 1.160 429 A CA 0.193 52.210 52.037 -0.033 0.000 0.781 429 A CB -0.244 18.746 19.000 -0.017 0.000 0.842 429 A HN 0.795 nan 8.150 nan 0.000 0.475 430 E N 0.490 120.668 120.200 -0.037 0.000 2.288 430 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 430 E C -1.420 175.186 176.600 0.010 0.000 0.885 430 E CA -0.736 55.652 56.400 -0.019 0.000 0.767 430 E CB 1.185 30.889 29.700 0.007 0.000 1.220 430 E HN 0.210 nan 8.360 nan 0.000 0.427 431 D N 1.970 122.407 120.400 0.062 0.000 2.443 431 D HA -0.005 4.635 4.640 -0.000 0.000 0.239 431 D C 0.297 176.628 176.300 0.051 0.000 1.136 431 D CA 0.565 54.615 54.000 0.083 0.000 0.879 431 D CB 0.536 41.418 40.800 0.137 0.000 1.195 431 D HN 0.557 nan 8.370 nan 0.000 0.443 432 N N 0.888 119.612 118.700 0.041 0.000 2.714 432 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 432 N C -0.372 175.152 175.510 0.022 0.000 1.117 432 N CA 0.620 53.688 53.050 0.029 0.000 0.719 432 N CB -0.876 37.627 38.487 0.027 0.000 1.081 432 N HN 0.539 nan 8.380 nan 0.000 0.557 433 Q N -0.062 119.750 119.800 0.020 0.000 2.289 433 Q HA 0.211 4.551 4.340 -0.000 0.000 0.273 433 Q C 1.131 177.138 176.000 0.012 0.000 1.029 433 Q CA 0.652 56.463 55.803 0.012 0.000 0.896 433 Q CB 0.462 29.204 28.738 0.007 0.000 1.182 433 Q HN 0.465 nan 8.270 nan 0.000 0.385 434 S N 2.281 117.986 115.700 0.009 0.000 2.524 434 S HA 0.409 4.879 4.470 -0.000 0.000 0.216 434 S C 0.224 174.828 174.600 0.007 0.000 0.987 434 S CA 0.077 58.282 58.200 0.010 0.000 0.909 434 S CB 0.635 63.841 63.200 0.010 0.000 0.781 434 S HN 0.612 nan 8.310 nan 0.000 0.521 435 A N 0.822 123.641 122.820 -0.001 0.000 2.606 435 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 435 A C -0.880 176.688 177.584 -0.027 0.000 1.082 435 A CA -0.534 51.496 52.037 -0.010 0.000 0.685 435 A CB 1.425 20.418 19.000 -0.012 0.000 1.284 435 A HN 0.977 nan 8.150 nan 0.000 0.408 436 V N -1.574 118.310 119.914 -0.050 0.000 2.823 436 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 436 V C -0.337 175.668 176.094 -0.148 0.000 1.072 436 V CA -0.530 61.720 62.300 -0.083 0.000 0.937 436 V CB 1.501 33.275 31.823 -0.082 0.000 1.013 436 V HN 0.842 nan 8.190 nan 0.000 0.430 437 T N 5.646 120.104 114.554 -0.161 0.000 2.771 437 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 437 T C -0.261 174.268 174.700 -0.285 0.000 0.982 437 T CA -0.190 61.781 62.100 -0.215 0.000 0.978 437 T CB 0.907 69.692 68.868 -0.138 0.000 0.930 437 T HN 0.574 nan 8.240 nan 0.000 0.447 438 I N 3.932 124.201 120.570 -0.502 0.000 2.306 438 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 438 I C 0.395 176.394 176.117 -0.196 0.000 1.036 438 I CA -0.380 60.628 61.300 -0.487 0.000 1.221 438 I CB 0.455 37.862 38.000 -0.988 0.000 1.385 438 I HN 0.739 nan 8.210 nan 0.000 0.472 439 H N 6.345 125.327 119.070 -0.147 0.000 2.623 439 H HA 0.443 4.999 4.556 -0.000 0.000 0.299 439 H C -0.987 174.359 175.328 0.030 0.000 1.052 439 H CA -0.687 55.334 56.048 -0.043 0.000 1.231 439 H CB 1.335 31.074 29.762 -0.038 0.000 1.389 439 H HN 0.312 nan 8.280 nan 0.000 0.469 440 V N 7.458 127.451 119.914 0.131 0.000 2.555 440 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 440 V C 0.242 176.303 176.094 -0.055 0.000 1.044 440 V CA -0.147 62.212 62.300 0.098 0.000 1.026 440 V CB 0.865 32.748 31.823 0.099 0.000 0.981 440 V HN 0.592 nan 8.190 nan 0.000 0.480 441 L N 4.440 125.653 121.223 -0.017 0.000 2.354 441 L HA 0.646 4.986 4.340 -0.000 0.000 0.264 441 L C -0.420 176.459 176.870 0.015 0.000 1.008 441 L CA -0.458 54.332 54.840 -0.083 0.000 0.819 441 L CB 2.109 44.075 42.059 -0.154 0.000 1.339 441 L HN 0.607 nan 8.230 nan 0.000 0.420 442 Q N 1.193 120.991 119.800 -0.003 0.000 2.310 442 Q HA 0.716 5.056 4.340 -0.000 0.000 0.270 442 Q C -0.796 175.204 176.000 -0.001 0.000 1.025 442 Q CA -0.355 55.459 55.803 0.018 0.000 0.772 442 Q CB 2.361 31.113 28.738 0.023 0.000 1.253 442 Q HN 0.865 nan 8.270 nan 0.000 0.450 443 G N 2.075 110.875 108.800 0.001 0.000 2.341 443 G HA2 0.042 4.002 3.960 -0.000 0.000 0.293 443 G HA3 0.042 4.002 3.960 -0.000 0.000 0.293 443 G C -0.868 174.029 174.900 -0.005 0.000 1.298 443 G CA -0.514 44.582 45.100 -0.006 0.000 0.868 443 G HN 0.477 nan 8.290 nan 0.000 0.540 444 E N -0.195 120.002 120.200 -0.006 0.000 2.630 444 E HA 0.159 4.509 4.350 -0.000 0.000 0.218 444 E C 0.715 177.314 176.600 -0.001 0.000 0.977 444 E CA -0.194 56.205 56.400 -0.002 0.000 1.038 444 E CB 0.703 30.404 29.700 0.000 0.000 1.051 444 E HN 0.337 nan 8.360 nan 0.000 0.487 445 R N 0.917 121.411 120.500 -0.010 0.000 2.560 445 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 445 R C 1.322 177.624 176.300 0.003 0.000 1.074 445 R CA -0.326 55.765 56.100 -0.016 0.000 1.140 445 R CB 0.942 31.215 30.300 -0.046 0.000 1.073 445 R HN -0.138 nan 8.270 nan 0.000 0.527 446 K N 1.149 121.564 120.400 0.025 0.000 2.166 446 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 446 K C 0.795 177.461 176.600 0.111 0.000 1.052 446 K CA 0.432 56.793 56.287 0.123 0.000 0.969 446 K CB 0.168 32.814 32.500 0.244 0.000 0.761 446 K HN 0.339 nan 8.250 nan 0.000 0.459 447 R N 1.149 121.530 120.500 -0.199 0.000 2.316 447 R HA 0.152 4.492 4.340 -0.000 0.000 0.314 447 R C 1.008 177.209 176.300 -0.165 0.000 1.069 447 R CA -0.023 55.791 56.100 -0.476 0.000 0.959 447 R CB 0.862 30.687 30.300 -0.793 0.000 0.987 447 R HN 0.057 nan 8.270 nan 0.000 0.446 448 A N 4.490 127.280 122.820 -0.050 0.000 1.917 448 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 448 A C 2.016 179.579 177.584 -0.035 0.000 1.182 448 A CA 1.985 54.008 52.037 -0.024 0.000 0.633 448 A CB -0.595 18.426 19.000 0.035 0.000 0.819 448 A HN 0.867 nan 8.150 nan 0.000 0.448 449 A N -0.694 122.106 122.820 -0.034 0.000 2.125 449 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 449 A C 1.405 178.963 177.584 -0.042 0.000 1.156 449 A CA 1.636 53.664 52.037 -0.014 0.000 0.671 449 A CB -0.378 18.606 19.000 -0.028 0.000 0.794 449 A HN 0.438 nan 8.150 nan 0.000 0.459 450 D N 0.080 120.430 120.400 -0.083 0.000 2.340 450 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 450 D C 0.118 176.387 176.300 -0.051 0.000 1.039 450 D CA 0.162 54.117 54.000 -0.075 0.000 0.866 450 D CB 0.026 40.760 40.800 -0.110 0.000 0.913 450 D HN 0.436 nan 8.370 nan 0.000 0.523 451 N N 0.596 119.269 118.700 -0.046 0.000 2.518 451 N HA 0.172 4.912 4.740 -0.000 0.000 0.284 451 N C -0.047 175.446 175.510 -0.029 0.000 1.230 451 N CA -0.599 52.428 53.050 -0.039 0.000 0.941 451 N CB 1.453 39.909 38.487 -0.051 0.000 1.219 451 N HN -0.198 nan 8.380 nan 0.000 0.560 452 K N 0.517 120.904 120.400 -0.022 0.000 2.312 452 K HA 0.139 4.459 4.320 -0.000 0.000 0.287 452 K C -0.350 176.243 176.600 -0.013 0.000 1.062 452 K CA -0.112 56.171 56.287 -0.006 0.000 0.934 452 K CB 0.371 32.871 32.500 0.000 0.000 1.027 452 K HN 0.376 nan 8.250 nan 0.000 0.478 453 S N 4.708 120.423 115.700 0.025 0.000 2.505 453 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 453 S C 0.712 175.351 174.600 0.066 0.000 1.274 453 S CA -0.573 57.669 58.200 0.069 0.000 1.053 453 S CB 0.110 63.473 63.200 0.271 0.000 0.919 453 S HN 0.700 nan 8.310 nan 0.000 0.490 454 L N 4.691 125.947 121.223 0.056 0.000 2.590 454 L HA 0.432 4.772 4.340 -0.000 0.000 0.227 454 L C 1.187 178.098 176.870 0.068 0.000 1.099 454 L CA 0.239 55.107 54.840 0.047 0.000 0.872 454 L CB -0.206 41.869 42.059 0.027 0.000 1.088 454 L HN 0.895 nan 8.230 nan 0.000 0.479 455 G N 0.323 109.203 108.800 0.133 0.000 2.369 455 G HA2 0.195 4.155 3.960 -0.000 0.000 0.307 455 G HA3 0.195 4.155 3.960 -0.000 0.000 0.307 455 G C -1.905 173.129 174.900 0.223 0.000 1.327 455 G CA -0.607 44.578 45.100 0.141 0.000 0.963 455 G HN 0.087 nan 8.290 nan 0.000 0.590 456 Q N -1.444 118.466 119.800 0.184 0.000 2.482 456 Q HA 0.838 5.178 4.340 -0.000 0.000 0.286 456 Q C -1.277 174.868 176.000 0.242 0.000 1.007 456 Q CA -1.175 54.731 55.803 0.171 0.000 0.801 456 Q CB 2.710 31.454 28.738 0.011 0.000 1.455 456 Q HN 1.879 nan 8.270 nan 0.000 0.398 457 F N -1.351 118.595 119.950 -0.006 0.000 2.713 457 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 457 F C -1.892 173.901 175.800 -0.013 0.000 1.141 457 F CA -0.986 57.005 58.000 -0.014 0.000 0.939 457 F CB 1.390 40.380 39.000 -0.017 0.000 1.325 457 F HN 0.652 nan 8.300 nan 0.000 0.453 458 N N 0.660 119.380 118.700 0.033 0.000 2.384 458 N HA 0.679 5.419 4.740 -0.000 0.000 0.301 458 N C -2.055 173.482 175.510 0.044 0.000 1.133 458 N CA -0.941 52.063 53.050 -0.076 0.000 0.853 458 N CB 2.402 40.878 38.487 -0.018 0.000 1.241 458 N HN 0.708 nan 8.380 nan 0.000 0.502 459 L N 2.121 123.331 121.223 -0.023 0.000 2.343 459 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 459 L C -0.991 175.893 176.870 0.023 0.000 0.996 459 L CA -0.487 54.385 54.840 0.053 0.000 0.831 459 L CB 0.500 42.589 42.059 0.050 0.000 1.232 459 L HN 0.662 nan 8.230 nan 0.000 0.413 460 D N 2.915 123.336 120.400 0.036 0.000 2.616 460 D HA 0.646 5.286 4.640 -0.000 0.000 0.260 460 D C 0.671 176.987 176.300 0.027 0.000 1.158 460 D CA -0.101 53.913 54.000 0.023 0.000 1.085 460 D CB 1.228 42.040 40.800 0.020 0.000 1.222 460 D HN 0.821 nan 8.370 nan 0.000 0.626 461 G N -0.829 107.984 108.800 0.022 0.000 2.143 461 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 461 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 461 G C 0.256 175.170 174.900 0.023 0.000 0.981 461 G CA 0.183 45.296 45.100 0.022 0.000 0.665 461 G HN 0.540 nan 8.290 nan 0.000 0.528 462 I N 1.184 121.767 120.570 0.021 0.000 2.533 462 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 462 I C 0.897 177.026 176.117 0.020 0.000 1.109 462 I CA -0.195 61.118 61.300 0.023 0.000 1.412 462 I CB 0.349 38.362 38.000 0.021 0.000 1.396 462 I HN 0.176 nan 8.210 nan 0.000 0.543 463 N N 7.720 126.433 118.700 0.021 0.000 2.482 463 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 463 N C -2.301 173.221 175.510 0.020 0.000 1.236 463 N CA -1.063 51.999 53.050 0.020 0.000 0.938 463 N CB 0.383 38.882 38.487 0.019 0.000 1.128 463 N HN 0.406 nan 8.380 nan 0.000 0.448 464 P HA 0.046 nan 4.420 nan 0.000 0.261 464 P C -1.322 175.991 177.300 0.023 0.000 1.183 464 P CA 0.273 63.385 63.100 0.020 0.000 0.761 464 P CB 0.541 32.252 31.700 0.018 0.000 0.785 465 A N 4.543 127.379 122.820 0.027 0.000 2.608 465 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 465 A C -3.059 174.549 177.584 0.040 0.000 1.066 465 A CA -1.437 50.618 52.037 0.031 0.000 0.676 465 A CB 0.650 19.667 19.000 0.029 0.000 1.277 465 A HN 0.227 nan 8.150 nan 0.000 0.413 466 P HA 0.333 nan 4.420 nan 0.000 0.272 466 P C -0.428 176.905 177.300 0.055 0.000 1.230 466 P CA -0.280 62.864 63.100 0.072 0.000 0.788 466 P CB 0.384 32.129 31.700 0.076 0.000 0.949 467 R N 1.215 121.745 120.500 0.049 0.000 2.679 467 R HA 0.368 4.708 4.340 -0.000 0.000 0.268 467 R C 0.858 177.153 176.300 -0.009 0.000 1.044 467 R CA 0.237 56.329 56.100 -0.014 0.000 1.105 467 R CB -0.897 29.332 30.300 -0.118 0.000 0.989 467 R HN 0.726 nan 8.270 nan 0.000 0.447 468 G N 1.884 110.682 108.800 -0.003 0.000 2.184 468 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 468 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 468 G C 0.594 175.506 174.900 0.021 0.000 0.975 468 G CA 0.405 45.511 45.100 0.010 0.000 0.642 468 G HN 0.537 nan 8.290 nan 0.000 0.536 469 M N -0.294 119.322 119.600 0.025 0.000 2.556 469 M HA 0.177 4.657 4.480 -0.000 0.000 0.264 469 M C -1.548 174.769 176.300 0.028 0.000 1.163 469 M CA 0.343 55.660 55.300 0.027 0.000 1.186 469 M CB -1.812 30.806 32.600 0.030 0.000 1.321 469 M HN 0.043 nan 8.290 nan 0.000 0.485 470 P HA 0.026 nan 4.420 nan 0.000 0.267 470 P C -0.743 176.584 177.300 0.045 0.000 1.200 470 P CA 0.467 63.589 63.100 0.037 0.000 0.772 470 P CB 0.286 32.008 31.700 0.037 0.000 0.855 471 Q N 2.183 122.012 119.800 0.048 0.000 2.431 471 Q HA 0.373 4.713 4.340 -0.000 0.000 0.249 471 Q C -0.703 175.344 176.000 0.080 0.000 1.025 471 Q CA -0.407 55.430 55.803 0.057 0.000 0.835 471 Q CB 0.908 29.671 28.738 0.042 0.000 1.207 471 Q HN 0.317 nan 8.270 nan 0.000 0.490 472 I N 2.530 123.169 120.570 0.116 0.000 2.337 472 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 472 I C 0.191 176.435 176.117 0.211 0.000 1.041 472 I CA -0.394 60.991 61.300 0.143 0.000 1.199 472 I CB 1.002 39.083 38.000 0.135 0.000 1.370 472 I HN 0.619 nan 8.210 nan 0.000 0.470 473 E N 5.880 126.184 120.200 0.172 0.000 2.152 473 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 473 E C -1.167 175.578 176.600 0.242 0.000 1.043 473 E CA -0.360 56.158 56.400 0.197 0.000 0.839 473 E CB 1.117 30.896 29.700 0.132 0.000 1.069 473 E HN 0.357 nan 8.360 nan 0.000 0.399 474 V N 4.761 124.885 119.914 0.350 0.000 2.398 474 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 474 V C -0.133 176.187 176.094 0.377 0.000 1.026 474 V CA -0.511 62.001 62.300 0.354 0.000 0.868 474 V CB 1.763 33.794 31.823 0.346 0.000 0.982 474 V HN 0.733 nan 8.190 nan 0.000 0.443 475 T N 5.696 120.447 114.554 0.329 0.000 2.812 475 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 475 T C -0.830 174.083 174.700 0.355 0.000 0.990 475 T CA -0.191 62.099 62.100 0.317 0.000 0.960 475 T CB 0.818 69.799 68.868 0.188 0.000 0.948 475 T HN 0.263 nan 8.240 nan 0.000 0.438 476 F N 2.570 122.593 119.950 0.120 0.000 2.411 476 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 476 F C 0.338 176.171 175.800 0.054 0.000 1.123 476 F CA -1.495 56.559 58.000 0.091 0.000 1.044 476 F CB 1.444 40.499 39.000 0.091 0.000 1.135 476 F HN 0.536 nan 8.300 nan 0.000 0.461 477 D N 4.464 124.950 120.400 0.144 0.000 2.686 477 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 477 D C -1.274 175.100 176.300 0.122 0.000 1.260 477 D CA -0.223 53.843 54.000 0.111 0.000 0.910 477 D CB 0.911 41.769 40.800 0.096 0.000 1.323 477 D HN 0.366 nan 8.370 nan 0.000 0.561 478 I N 3.818 124.431 120.570 0.072 0.000 2.330 478 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 478 I C 0.075 176.227 176.117 0.058 0.000 1.001 478 I CA -0.964 60.368 61.300 0.053 0.000 1.193 478 I CB 1.098 39.114 38.000 0.026 0.000 1.345 478 I HN 0.459 nan 8.210 nan 0.000 0.461 479 D N 5.470 125.926 120.400 0.094 0.000 2.447 479 D HA 0.207 4.847 4.640 -0.000 0.000 0.265 479 D C 1.267 177.589 176.300 0.037 0.000 1.250 479 D CA -0.513 53.531 54.000 0.073 0.000 1.046 479 D CB 0.772 41.642 40.800 0.116 0.000 1.095 479 D HN 0.470 nan 8.370 nan 0.000 0.555 480 A N -0.306 122.531 122.820 0.028 0.000 2.032 480 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 480 A C 1.470 179.063 177.584 0.014 0.000 1.165 480 A CA 1.619 53.666 52.037 0.017 0.000 0.645 480 A CB -0.646 18.361 19.000 0.013 0.000 0.807 480 A HN 0.583 nan 8.150 nan 0.000 0.453 481 D N -1.289 119.123 120.400 0.020 0.000 2.349 481 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 481 D C 1.353 177.652 176.300 -0.001 0.000 1.029 481 D CA 1.009 55.015 54.000 0.010 0.000 0.879 481 D CB -0.021 40.787 40.800 0.014 0.000 0.906 481 D HN 0.615 nan 8.370 nan 0.000 0.528 482 G N 1.461 110.261 108.800 0.000 0.000 2.143 482 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 482 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 482 G C 0.310 175.186 174.900 -0.040 0.000 0.991 482 G CA -0.154 44.939 45.100 -0.012 0.000 0.689 482 G HN 0.361 nan 8.290 nan 0.000 0.522 483 I N 0.518 121.052 120.570 -0.059 0.000 2.395 483 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 483 I C 0.451 176.411 176.117 -0.262 0.000 1.023 483 I CA -0.965 60.232 61.300 -0.172 0.000 1.350 483 I CB 1.328 39.205 38.000 -0.205 0.000 1.409 483 I HN 0.091 nan 8.210 nan 0.000 0.507 484 L N 7.601 128.648 121.223 -0.294 0.000 2.264 484 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 484 L C -0.595 176.020 176.870 -0.426 0.000 1.044 484 L CA 0.129 54.817 54.840 -0.252 0.000 0.807 484 L CB 0.195 42.162 42.059 -0.152 0.000 1.192 484 L HN 0.436 nan 8.230 nan 0.000 0.425 485 H N 5.306 124.298 119.070 -0.131 0.000 2.595 485 H HA 0.432 4.988 4.556 -0.000 0.000 0.313 485 H C -0.941 174.252 175.328 -0.225 0.000 1.023 485 H CA -0.621 55.333 56.048 -0.158 0.000 1.218 485 H CB 1.586 31.287 29.762 -0.103 0.000 1.403 485 H HN 0.386 nan 8.280 nan 0.000 0.477 486 V N 3.716 123.494 119.914 -0.227 0.000 2.398 486 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 486 V C 0.217 176.228 176.094 -0.140 0.000 1.026 486 V CA -0.607 61.517 62.300 -0.293 0.000 0.868 486 V CB 1.438 32.989 31.823 -0.453 0.000 0.982 486 V HN 0.843 nan 8.190 nan 0.000 0.443 487 S N 3.430 119.143 115.700 0.021 0.000 2.542 487 S HA 0.930 5.400 4.470 -0.000 0.000 0.293 487 S C -0.551 174.192 174.600 0.239 0.000 1.089 487 S CA -0.578 57.672 58.200 0.083 0.000 0.961 487 S CB 2.201 65.428 63.200 0.044 0.000 1.062 487 S HN 1.250 nan 8.310 nan 0.000 0.483 488 A N 2.057 125.059 122.820 0.304 0.000 2.335 488 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 488 A C -0.541 177.151 177.584 0.180 0.000 1.118 488 A CA -0.771 51.418 52.037 0.254 0.000 0.757 488 A CB 1.125 20.270 19.000 0.242 0.000 1.188 488 A HN 0.861 nan 8.150 nan 0.000 0.460 489 K N 2.565 123.049 120.400 0.140 0.000 2.426 489 K HA 0.280 4.600 4.320 -0.000 0.000 0.254 489 K C -1.454 175.201 176.600 0.091 0.000 0.936 489 K CA -0.572 55.777 56.287 0.104 0.000 0.801 489 K CB 1.343 33.896 32.500 0.089 0.000 1.139 489 K HN 0.721 nan 8.250 nan 0.000 0.424 490 D N 4.036 124.481 120.400 0.074 0.000 2.325 490 D HA 0.062 4.702 4.640 -0.000 0.000 0.251 490 D C 0.316 176.648 176.300 0.053 0.000 1.196 490 D CA 0.210 54.247 54.000 0.062 0.000 0.866 490 D CB 1.185 42.015 40.800 0.051 0.000 1.101 490 D HN 0.535 nan 8.370 nan 0.000 0.476 491 K N 2.998 123.429 120.400 0.052 0.000 2.365 491 K HA -0.132 4.188 4.320 -0.000 0.000 0.199 491 K C 1.384 178.004 176.600 0.034 0.000 1.045 491 K CA 0.471 56.784 56.287 0.043 0.000 0.962 491 K CB 0.197 32.721 32.500 0.042 0.000 0.759 491 K HN 0.394 nan 8.250 nan 0.000 0.469 492 N N 0.735 119.455 118.700 0.033 0.000 2.132 492 N HA -0.133 4.607 4.740 -0.000 0.000 0.187 492 N C 1.689 177.214 175.510 0.026 0.000 1.038 492 N CA 1.939 55.005 53.050 0.027 0.000 0.846 492 N CB 0.010 38.513 38.487 0.026 0.000 1.012 492 N HN 0.017 nan 8.380 nan 0.000 0.429 493 S N -2.003 113.714 115.700 0.028 0.000 2.458 493 S HA 0.265 4.735 4.470 -0.000 0.000 0.223 493 S C 1.663 176.279 174.600 0.027 0.000 1.019 493 S CA 0.503 58.718 58.200 0.026 0.000 0.937 493 S CB -0.272 62.944 63.200 0.027 0.000 0.788 493 S HN 0.663 nan 8.310 nan 0.000 0.511 494 G N 1.292 110.111 108.800 0.032 0.000 2.159 494 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 494 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 494 G C -0.002 174.918 174.900 0.035 0.000 0.977 494 G CA 0.342 45.462 45.100 0.032 0.000 0.652 494 G HN 0.671 nan 8.290 nan 0.000 0.531 495 K N 0.738 121.161 120.400 0.038 0.000 2.382 495 K HA 0.464 4.784 4.320 -0.000 0.000 0.275 495 K C 0.105 176.738 176.600 0.055 0.000 1.009 495 K CA 0.150 56.462 56.287 0.041 0.000 0.970 495 K CB 0.395 32.919 32.500 0.041 0.000 0.934 495 K HN 0.386 nan 8.250 nan 0.000 0.479 496 E N 2.642 122.876 120.200 0.055 0.000 2.343 496 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 496 E C -1.539 175.104 176.600 0.072 0.000 0.910 496 E CA -0.763 55.680 56.400 0.071 0.000 0.757 496 E CB 1.502 31.232 29.700 0.050 0.000 1.218 496 E HN 0.365 nan 8.360 nan 0.000 0.435 497 Q N 2.281 122.156 119.800 0.125 0.000 2.375 497 Q HA 0.509 4.849 4.340 -0.000 0.000 0.271 497 Q C -1.261 174.662 176.000 -0.129 0.000 1.074 497 Q CA -0.580 55.276 55.803 0.089 0.000 0.808 497 Q CB 2.429 31.342 28.738 0.292 0.000 1.327 497 Q HN 0.488 nan 8.270 nan 0.000 0.441 498 K N 1.304 121.453 120.400 -0.420 0.000 2.443 498 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 498 K C -0.849 175.254 176.600 -0.828 0.000 0.972 498 K CA -0.767 55.144 56.287 -0.626 0.000 0.833 498 K CB 2.704 35.045 32.500 -0.265 0.000 1.317 498 K HN 0.521 nan 8.250 nan 0.000 0.441 499 I N 0.890 120.991 120.570 -0.781 0.000 2.569 499 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 499 I C -1.319 174.626 176.117 -0.287 0.000 1.088 499 I CA -0.266 60.740 61.300 -0.491 0.000 1.047 499 I CB 2.189 39.940 38.000 -0.416 0.000 1.237 499 I HN 0.526 nan 8.210 nan 0.000 0.421 500 T N 7.952 122.386 114.554 -0.200 0.000 2.794 500 T HA 0.592 4.941 4.350 -0.000 0.000 0.280 500 T C -0.375 174.212 174.700 -0.188 0.000 0.987 500 T CA -0.250 61.726 62.100 -0.206 0.000 0.993 500 T CB 1.179 69.964 68.868 -0.139 0.000 0.939 500 T HN 0.327 nan 8.240 nan 0.000 0.449 501 I N 3.121 123.557 120.570 -0.223 0.000 2.410 501 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 501 I C 0.354 176.381 176.117 -0.151 0.000 1.009 501 I CA -0.900 60.309 61.300 -0.152 0.000 1.111 501 I CB 1.521 39.447 38.000 -0.124 0.000 1.262 501 I HN 0.359 nan 8.210 nan 0.000 0.443 502 K N 3.674 124.011 120.400 -0.105 0.000 2.469 502 K HA 0.118 4.438 4.320 -0.000 0.000 0.274 502 K C 1.188 177.747 176.600 -0.068 0.000 0.983 502 K CA 0.116 56.352 56.287 -0.084 0.000 0.974 502 K CB 0.668 33.135 32.500 -0.055 0.000 0.913 502 K HN 0.778 nan 8.250 nan 0.000 0.493 503 A N 1.664 124.449 122.820 -0.058 0.000 2.076 503 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 503 A C 1.871 179.439 177.584 -0.026 0.000 1.160 503 A CA 1.936 53.949 52.037 -0.040 0.000 0.653 503 A CB -0.455 18.527 19.000 -0.030 0.000 0.801 503 A HN 0.744 nan 8.150 nan 0.000 0.455 504 S N -0.952 114.733 115.700 -0.026 0.000 2.548 504 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 504 S C 0.789 175.379 174.600 -0.016 0.000 0.976 504 S CA 0.223 58.413 58.200 -0.018 0.000 0.908 504 S CB -0.173 63.017 63.200 -0.016 0.000 0.781 504 S HN 0.292 nan 8.310 nan 0.000 0.519 505 S N 1.273 116.960 115.700 -0.021 0.000 2.603 505 S HA 0.678 5.148 4.470 -0.000 0.000 0.268 505 S C 0.887 175.482 174.600 -0.009 0.000 1.317 505 S CA 0.105 58.295 58.200 -0.016 0.000 1.012 505 S CB 0.652 63.837 63.200 -0.024 0.000 0.926 505 S HN 1.091 nan 8.310 nan 0.000 0.539 506 G N 0.404 109.202 108.800 -0.002 0.000 2.416 506 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.203 506 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.203 506 G C -1.247 173.654 174.900 0.003 0.000 1.227 506 G CA -0.896 44.206 45.100 0.003 0.000 1.041 506 G HN 0.661 nan 8.290 nan 0.000 0.546 507 L N 1.807 123.033 121.223 0.004 0.000 2.312 507 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 507 L C 0.825 177.696 176.870 0.002 0.000 1.070 507 L CA -0.810 54.031 54.840 0.003 0.000 0.805 507 L CB 1.291 43.351 42.059 0.003 0.000 1.174 507 L HN 0.873 nan 8.230 nan 0.000 0.434 508 N N 0.791 119.492 118.700 0.001 0.000 2.408 508 N HA 0.030 4.770 4.740 -0.000 0.000 0.260 508 N C 0.539 176.050 175.510 0.001 0.000 1.242 508 N CA -0.528 52.522 53.050 0.000 0.000 0.959 508 N CB 0.475 38.962 38.487 -0.000 0.000 1.201 508 N HN 0.498 nan 8.380 nan 0.000 0.511 509 E N -0.787 119.413 120.200 0.001 0.000 2.169 509 E HA -0.259 4.090 4.350 -0.000 0.000 0.202 509 E C 0.331 176.931 176.600 0.001 0.000 1.016 509 E CA 1.732 58.133 56.400 0.001 0.000 0.817 509 E CB -0.091 29.610 29.700 0.001 0.000 0.736 509 E HN 0.591 nan 8.360 nan 0.000 0.462 510 D N 0.158 120.558 120.400 0.000 0.000 2.103 510 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 510 D C 1.763 178.063 176.300 -0.000 0.000 0.978 510 D CA 0.783 54.783 54.000 -0.000 0.000 0.829 510 D CB -0.239 40.561 40.800 -0.000 0.000 0.981 510 D HN 0.265 nan 8.370 nan 0.000 0.464 511 E N 0.419 120.619 120.200 -0.000 0.000 2.110 511 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 511 E C 2.312 178.912 176.600 -0.000 0.000 0.988 511 E CA 0.473 56.873 56.400 -0.001 0.000 0.804 511 E CB -0.045 29.655 29.700 -0.000 0.000 0.745 511 E HN 0.316 nan 8.360 nan 0.000 0.458 512 I N 1.119 121.690 120.570 0.001 0.000 2.226 512 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 512 I C 2.652 178.770 176.117 0.001 0.000 1.100 512 I CA 1.204 62.505 61.300 0.002 0.000 1.374 512 I CB -0.268 37.734 38.000 0.003 0.000 1.057 512 I HN 0.140 nan 8.210 nan 0.000 0.413 513 Q N 0.703 120.504 119.800 0.001 0.000 2.020 513 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 513 Q C 2.335 178.335 176.000 -0.001 0.000 0.982 513 Q CA 1.668 57.471 55.803 0.000 0.000 0.838 513 Q CB -0.150 28.588 28.738 0.000 0.000 0.899 513 Q HN 0.374 nan 8.270 nan 0.000 0.423 514 K N 0.294 120.694 120.400 -0.001 0.000 2.063 514 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 514 K C 2.113 178.711 176.600 -0.004 0.000 1.048 514 K CA 1.498 57.783 56.287 -0.003 0.000 0.928 514 K CB -0.087 32.411 32.500 -0.003 0.000 0.713 514 K HN 0.080 nan 8.250 nan 0.000 0.442 515 M N 0.829 120.427 119.600 -0.004 0.000 2.067 515 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 515 M C 1.797 178.094 176.300 -0.004 0.000 1.069 515 M CA 1.572 56.869 55.300 -0.005 0.000 1.117 515 M CB -0.331 32.267 32.600 -0.004 0.000 1.334 515 M HN -0.003 nan 8.290 nan 0.000 0.407 516 V N 0.533 120.446 119.914 -0.001 0.000 2.469 516 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 516 V C 2.415 178.509 176.094 -0.001 0.000 1.064 516 V CA 2.036 64.336 62.300 0.000 0.000 1.066 516 V CB -0.925 30.899 31.823 0.002 0.000 0.667 516 V HN 0.486 nan 8.190 nan 0.000 0.461 517 R N -0.103 120.396 120.500 -0.001 0.000 2.057 517 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 517 R C 2.141 178.440 176.300 -0.003 0.000 1.136 517 R CA 1.773 57.872 56.100 -0.002 0.000 0.952 517 R CB -0.508 29.791 30.300 -0.002 0.000 0.848 517 R HN 0.436 nan 8.270 nan 0.000 0.430 518 D N 0.639 121.036 120.400 -0.005 0.000 2.133 518 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 518 D C 1.802 178.098 176.300 -0.007 0.000 0.997 518 D CA 1.702 55.698 54.000 -0.008 0.000 0.840 518 D CB -0.136 40.657 40.800 -0.012 0.000 0.947 518 D HN 0.289 nan 8.370 nan 0.000 0.452 519 A N 0.398 123.214 122.820 -0.006 0.000 1.877 519 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 519 A C 2.105 179.690 177.584 0.001 0.000 1.186 519 A CA 1.503 53.538 52.037 -0.003 0.000 0.620 519 A CB -0.527 18.473 19.000 -0.001 0.000 0.822 519 A HN 0.182 nan 8.150 nan 0.000 0.443 520 E N -0.569 119.632 120.200 0.001 0.000 2.106 520 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 520 E C 2.250 178.852 176.600 0.003 0.000 0.984 520 E CA 0.793 57.195 56.400 0.003 0.000 0.806 520 E CB -0.196 29.506 29.700 0.002 0.000 0.750 520 E HN 0.583 nan 8.360 nan 0.000 0.458 521 A N 1.172 123.993 122.820 0.001 0.000 2.019 521 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 521 A C 1.428 179.013 177.584 0.001 0.000 1.164 521 A CA 1.082 53.120 52.037 0.000 0.000 0.644 521 A CB -0.015 18.984 19.000 -0.002 0.000 0.805 521 A HN 0.145 nan 8.150 nan 0.000 0.449 522 N N -0.908 117.792 118.700 0.001 0.000 2.351 522 N HA 0.321 5.060 4.740 -0.000 0.000 0.254 522 N C 1.122 176.639 175.510 0.010 0.000 1.241 522 N CA 0.672 53.724 53.050 0.003 0.000 0.883 522 N CB 0.644 39.127 38.487 -0.006 0.000 1.202 522 N HN 0.374 nan 8.380 nan 0.000 0.512 523 A N 1.170 123.997 122.820 0.012 0.000 1.940 523 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 523 A C 2.015 179.614 177.584 0.024 0.000 1.176 523 A CA 1.413 53.461 52.037 0.017 0.000 0.631 523 A CB -0.128 18.880 19.000 0.013 0.000 0.814 523 A HN 0.319 nan 8.150 nan 0.000 0.446 524 E N -0.115 120.098 120.200 0.021 0.000 2.028 524 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 524 E C 2.346 178.968 176.600 0.037 0.000 0.984 524 E CA 0.952 57.367 56.400 0.025 0.000 0.800 524 E CB -0.381 29.330 29.700 0.018 0.000 0.758 524 E HN 0.565 nan 8.360 nan 0.000 0.448 525 A N 1.694 124.535 122.820 0.035 0.000 1.940 525 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 525 A C 1.602 179.236 177.584 0.083 0.000 1.176 525 A CA 2.041 54.106 52.037 0.047 0.000 0.631 525 A CB -0.517 18.499 19.000 0.026 0.000 0.814 525 A HN 0.103 nan 8.150 nan 0.000 0.446 526 D N -1.140 119.304 120.400 0.073 0.000 2.183 526 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 526 D C 2.085 178.473 176.300 0.146 0.000 0.969 526 D CA 0.721 54.793 54.000 0.120 0.000 0.842 526 D CB -0.285 40.559 40.800 0.074 0.000 0.957 526 D HN 0.400 nan 8.370 nan 0.000 0.484 527 R N 0.761 121.312 120.500 0.086 0.000 2.092 527 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 527 R C 1.857 178.192 176.300 0.058 0.000 1.119 527 R CA 0.929 57.064 56.100 0.060 0.000 0.970 527 R CB 0.163 30.484 30.300 0.035 0.000 0.864 527 R HN 0.121 nan 8.270 nan 0.000 0.440 528 K N -0.355 120.089 120.400 0.074 0.000 2.026 528 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 528 K C 1.957 178.606 176.600 0.082 0.000 1.048 528 K CA 1.458 57.784 56.287 0.065 0.000 0.929 528 K CB -0.382 32.159 32.500 0.068 0.000 0.713 528 K HN 0.119 nan 8.250 nan 0.000 0.439 529 F N 2.909 122.861 119.950 0.002 0.000 2.126 529 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 529 F C 1.913 177.715 175.800 0.003 0.000 1.096 529 F CA 1.676 59.679 58.000 0.004 0.000 1.255 529 F CB -0.327 38.675 39.000 0.004 0.000 0.997 529 F HN 0.040 nan 8.300 nan 0.000 0.479 530 D N 0.351 120.722 120.400 -0.049 0.000 2.104 530 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 530 D C 2.181 178.380 176.300 -0.168 0.000 0.994 530 D CA 1.854 55.778 54.000 -0.126 0.000 0.830 530 D CB -0.309 40.495 40.800 0.007 0.000 0.959 530 D HN 0.700 nan 8.370 nan 0.000 0.452 531 E N -0.252 119.887 120.200 -0.101 0.000 2.152 531 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 531 E C 2.275 178.807 176.600 -0.114 0.000 0.983 531 E CA 0.430 56.778 56.400 -0.086 0.000 0.818 531 E CB -0.471 29.203 29.700 -0.043 0.000 0.758 531 E HN 0.259 nan 8.360 nan 0.000 0.467 532 L N 1.517 122.653 121.223 -0.145 0.000 2.017 532 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 532 L C 2.352 179.106 176.870 -0.194 0.000 1.073 532 L CA 1.389 56.145 54.840 -0.140 0.000 0.745 532 L CB -0.451 41.537 42.059 -0.117 0.000 0.894 532 L HN 0.056 nan 8.230 nan 0.000 0.432 533 V N -0.178 119.525 119.914 -0.351 0.000 2.332 533 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 533 V C 2.664 178.651 176.094 -0.178 0.000 1.055 533 V CA 1.957 64.063 62.300 -0.324 0.000 1.038 533 V CB -0.671 30.841 31.823 -0.519 0.000 0.651 533 V HN 0.687 nan 8.190 nan 0.000 0.450 534 Q N 0.040 119.746 119.800 -0.157 0.000 2.096 534 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 534 Q C 2.068 178.025 176.000 -0.071 0.000 0.982 534 Q CA 2.712 58.457 55.803 -0.098 0.000 0.850 534 Q CB -0.546 28.142 28.738 -0.084 0.000 0.901 534 Q HN 0.619 nan 8.270 nan 0.000 0.422 535 T N 0.104 114.616 114.554 -0.071 0.000 2.737 535 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 535 T C 1.706 176.387 174.700 -0.033 0.000 1.038 535 T CA 1.258 63.332 62.100 -0.044 0.000 1.144 535 T CB -0.189 68.654 68.868 -0.041 0.000 0.866 535 T HN 0.301 nan 8.240 nan 0.000 0.434 536 R N 0.994 121.465 120.500 -0.047 0.000 2.083 536 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 536 R C 2.406 178.698 176.300 -0.015 0.000 1.137 536 R CA 1.591 57.673 56.100 -0.030 0.000 0.951 536 R CB -0.299 29.975 30.300 -0.044 0.000 0.851 536 R HN 0.304 nan 8.270 nan 0.000 0.434 537 N N 0.666 119.349 118.700 -0.028 0.000 2.149 537 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 537 N C 1.700 177.222 175.510 0.019 0.000 1.019 537 N CA 1.291 54.334 53.050 -0.011 0.000 0.857 537 N CB -0.178 38.290 38.487 -0.032 0.000 0.997 537 N HN 0.355 nan 8.380 nan 0.000 0.426 538 Q N -0.474 119.331 119.800 0.009 0.000 2.083 538 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 538 Q C 2.136 178.186 176.000 0.083 0.000 0.969 538 Q CA 1.284 57.110 55.803 0.038 0.000 0.838 538 Q CB -0.248 28.494 28.738 0.006 0.000 0.900 538 Q HN 0.426 nan 8.270 nan 0.000 0.436 539 G N 0.758 109.586 108.800 0.047 0.000 2.422 539 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 539 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 539 G C 0.924 175.857 174.900 0.054 0.000 1.140 539 G CA 1.114 46.240 45.100 0.044 0.000 0.775 539 G HN 0.397 nan 8.290 nan 0.000 0.545 540 D N -0.742 119.693 120.400 0.058 0.000 2.144 540 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 540 D C 2.044 178.399 176.300 0.092 0.000 0.978 540 D CA 1.047 55.083 54.000 0.060 0.000 0.833 540 D CB -0.344 40.478 40.800 0.037 0.000 0.961 540 D HN 0.401 nan 8.370 nan 0.000 0.470 541 H N -0.147 118.933 119.070 0.017 0.000 2.389 541 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 541 H C 2.022 177.385 175.328 0.058 0.000 1.081 541 H CA 0.975 57.041 56.048 0.031 0.000 1.345 541 H CB -0.164 29.602 29.762 0.007 0.000 1.393 541 H HN 0.234 nan 8.280 nan 0.000 0.520 542 L N 0.826 122.050 121.223 0.002 0.000 2.027 542 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 542 L C 2.729 179.564 176.870 -0.059 0.000 1.074 542 L CA 1.191 56.001 54.840 -0.050 0.000 0.745 542 L CB -0.917 41.166 42.059 0.040 0.000 0.898 542 L HN 0.301 nan 8.230 nan 0.000 0.433 543 L N -1.227 119.993 121.223 -0.005 0.000 1.994 543 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 543 L C 2.619 179.489 176.870 -0.000 0.000 1.071 543 L CA 1.971 56.814 54.840 0.004 0.000 0.745 543 L CB -0.999 41.079 42.059 0.031 0.000 0.892 543 L HN 0.422 nan 8.230 nan 0.000 0.431 544 H N -1.097 117.925 119.070 -0.081 0.000 2.293 544 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 544 H C 2.171 177.430 175.328 -0.116 0.000 1.082 544 H CA 1.816 57.816 56.048 -0.080 0.000 1.308 544 H CB 0.232 29.957 29.762 -0.062 0.000 1.375 544 H HN 0.436 nan 8.280 nan 0.000 0.495 545 S N -0.412 115.226 115.700 -0.103 0.000 2.348 545 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 545 S C 2.221 176.744 174.600 -0.128 0.000 1.033 545 S CA 1.758 59.858 58.200 -0.167 0.000 1.010 545 S CB -0.404 62.586 63.200 -0.350 0.000 0.891 545 S HN 0.518 nan 8.310 nan 0.000 0.442 546 T N 2.232 116.719 114.554 -0.112 0.000 2.684 546 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 546 T C 1.898 176.550 174.700 -0.080 0.000 1.036 546 T CA 1.240 63.294 62.100 -0.077 0.000 1.148 546 T CB -0.240 68.595 68.868 -0.055 0.000 0.863 546 T HN 0.346 nan 8.240 nan 0.000 0.436 547 R N 0.855 121.294 120.500 -0.102 0.000 2.091 547 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 547 R C 2.612 178.842 176.300 -0.117 0.000 1.136 547 R CA 1.291 57.325 56.100 -0.109 0.000 0.959 547 R CB -0.152 30.066 30.300 -0.136 0.000 0.856 547 R HN 0.395 nan 8.270 nan 0.000 0.437 548 K N 0.554 120.865 120.400 -0.148 0.000 2.057 548 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 548 K C 2.208 178.765 176.600 -0.072 0.000 1.049 548 K CA 1.450 57.666 56.287 -0.118 0.000 0.931 548 K CB -0.047 32.382 32.500 -0.119 0.000 0.714 548 K HN 0.266 nan 8.250 nan 0.000 0.440 549 Q N 0.370 120.131 119.800 -0.065 0.000 2.124 549 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 549 Q C 2.148 178.125 176.000 -0.038 0.000 0.977 549 Q CA 1.159 56.936 55.803 -0.043 0.000 0.850 549 Q CB -0.045 28.669 28.738 -0.039 0.000 0.901 549 Q HN 0.080 nan 8.270 nan 0.000 0.429 550 V N 1.302 121.190 119.914 -0.043 0.000 2.343 550 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 550 V C 1.908 177.983 176.094 -0.033 0.000 1.051 550 V CA 1.975 64.254 62.300 -0.035 0.000 1.036 550 V CB -0.475 31.325 31.823 -0.037 0.000 0.654 550 V HN 0.367 nan 8.190 nan 0.000 0.451 551 E N 0.047 120.223 120.200 -0.040 0.000 2.031 551 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 551 E C 2.218 178.802 176.600 -0.027 0.000 0.994 551 E CA 1.603 57.982 56.400 -0.035 0.000 0.800 551 E CB -0.232 29.441 29.700 -0.044 0.000 0.752 551 E HN 0.675 nan 8.360 nan 0.000 0.447 552 E N 0.572 120.755 120.200 -0.028 0.000 2.160 552 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 552 E C 1.979 178.569 176.600 -0.017 0.000 0.991 552 E CA 0.918 57.306 56.400 -0.020 0.000 0.810 552 E CB -0.118 29.570 29.700 -0.019 0.000 0.742 552 E HN 0.253 nan 8.360 nan 0.000 0.466 553 A N 0.989 123.798 122.820 -0.018 0.000 1.872 553 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 553 A C 1.808 179.384 177.584 -0.013 0.000 1.187 553 A CA 1.409 53.437 52.037 -0.015 0.000 0.614 553 A CB -1.081 17.909 19.000 -0.015 0.000 0.826 553 A HN 0.350 nan 8.150 nan 0.000 0.442 554 G N -0.104 108.687 108.800 -0.015 0.000 2.651 554 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.315 554 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.315 554 G C 0.619 175.513 174.900 -0.011 0.000 1.258 554 G CA 0.677 45.769 45.100 -0.013 0.000 1.002 554 G HN 0.373 nan 8.290 nan 0.000 0.551 555 D N 0.919 121.314 120.400 -0.009 0.000 2.228 555 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 555 D C 2.364 178.660 176.300 -0.007 0.000 0.988 555 D CA 1.552 55.547 54.000 -0.007 0.000 0.864 555 D CB -0.184 40.612 40.800 -0.006 0.000 0.928 555 D HN 0.641 nan 8.370 nan 0.000 0.469 556 K N -0.014 120.381 120.400 -0.007 0.000 2.211 556 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 556 K C 0.885 177.481 176.600 -0.007 0.000 1.047 556 K CA 0.105 56.388 56.287 -0.007 0.000 0.935 556 K CB 0.026 32.522 32.500 -0.007 0.000 0.728 556 K HN 0.057 nan 8.250 nan 0.000 0.452 557 L N 2.348 123.566 121.223 -0.008 0.000 2.281 557 L HA 0.216 4.556 4.340 -0.000 0.000 0.285 557 L C -2.514 174.351 176.870 -0.008 0.000 1.074 557 L CA -2.305 52.530 54.840 -0.009 0.000 0.817 557 L CB 0.563 42.616 42.059 -0.011 0.000 1.168 557 L HN -0.164 nan 8.230 nan 0.000 0.434 558 P HA 0.078 nan 4.420 nan 0.000 0.267 558 P C 0.106 177.403 177.300 -0.006 0.000 1.200 558 P CA 0.203 63.299 63.100 -0.006 0.000 0.772 558 P CB 0.764 32.461 31.700 -0.005 0.000 0.855 559 A N 2.810 125.627 122.820 -0.006 0.000 1.908 559 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 559 A C 1.792 179.372 177.584 -0.006 0.000 1.181 559 A CA 1.906 53.940 52.037 -0.006 0.000 0.627 559 A CB -1.071 17.926 19.000 -0.005 0.000 0.818 559 A HN 0.505 nan 8.150 nan 0.000 0.445 560 D N 0.156 120.553 120.400 -0.005 0.000 2.097 560 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 560 D C 1.464 177.761 176.300 -0.005 0.000 0.989 560 D CA 1.717 55.714 54.000 -0.004 0.000 0.827 560 D CB -0.550 40.247 40.800 -0.004 0.000 0.966 560 D HN 0.508 nan 8.370 nan 0.000 0.456 561 D N 0.374 120.771 120.400 -0.005 0.000 2.097 561 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 561 D C 1.878 178.173 176.300 -0.008 0.000 0.989 561 D CA 0.991 54.987 54.000 -0.006 0.000 0.827 561 D CB -0.105 40.691 40.800 -0.006 0.000 0.966 561 D HN 0.152 nan 8.370 nan 0.000 0.456 562 K N 0.082 120.477 120.400 -0.009 0.000 2.103 562 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 562 K C 1.715 178.309 176.600 -0.010 0.000 1.048 562 K CA 1.373 57.654 56.287 -0.010 0.000 0.930 562 K CB -0.066 32.427 32.500 -0.011 0.000 0.716 562 K HN 0.056 nan 8.250 nan 0.000 0.444 563 T N 0.540 115.090 114.554 -0.008 0.000 2.777 563 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 563 T C 1.811 176.508 174.700 -0.006 0.000 1.040 563 T CA 1.236 63.332 62.100 -0.007 0.000 1.141 563 T CB -0.199 68.665 68.868 -0.006 0.000 0.868 563 T HN 0.421 nan 8.240 nan 0.000 0.444 564 A N 1.173 123.989 122.820 -0.006 0.000 1.873 564 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 564 A C 2.273 179.853 177.584 -0.006 0.000 1.186 564 A CA 1.053 53.087 52.037 -0.005 0.000 0.616 564 A CB -0.750 18.247 19.000 -0.004 0.000 0.823 564 A HN 0.491 nan 8.150 nan 0.000 0.442 565 I N -0.159 120.406 120.570 -0.008 0.000 2.163 565 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 565 I C 2.426 178.536 176.117 -0.011 0.000 1.085 565 I CA 1.750 63.044 61.300 -0.010 0.000 1.347 565 I CB -0.477 37.515 38.000 -0.013 0.000 1.044 565 I HN 0.433 nan 8.210 nan 0.000 0.408 566 E N 0.236 120.429 120.200 -0.012 0.000 2.268 566 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 566 E C 2.278 178.873 176.600 -0.009 0.000 0.995 566 E CA 1.088 57.480 56.400 -0.012 0.000 0.836 566 E CB 0.001 29.694 29.700 -0.013 0.000 0.763 566 E HN 0.415 nan 8.360 nan 0.000 0.491 567 S N 0.743 116.439 115.700 -0.007 0.000 2.395 567 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 567 S C 2.101 176.699 174.600 -0.004 0.000 1.027 567 S CA 0.753 58.951 58.200 -0.005 0.000 0.965 567 S CB 0.068 63.266 63.200 -0.004 0.000 0.812 567 S HN 0.342 nan 8.310 nan 0.000 0.482 568 A N 1.370 124.187 122.820 -0.004 0.000 1.969 568 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 568 A C 2.030 179.613 177.584 -0.003 0.000 1.169 568 A CA 0.896 52.931 52.037 -0.003 0.000 0.635 568 A CB -0.581 18.417 19.000 -0.003 0.000 0.810 568 A HN 0.438 nan 8.150 nan 0.000 0.445 569 L N -0.918 120.301 121.223 -0.006 0.000 2.109 569 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 569 L C 2.732 179.600 176.870 -0.003 0.000 1.086 569 L CA 1.592 56.428 54.840 -0.007 0.000 0.760 569 L CB -0.768 41.283 42.059 -0.014 0.000 0.910 569 L HN 0.312 nan 8.230 nan 0.000 0.437 570 T N -0.054 114.498 114.554 -0.003 0.000 2.708 570 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 570 T C 2.037 176.738 174.700 0.002 0.000 1.037 570 T CA 1.349 63.448 62.100 -0.001 0.000 1.146 570 T CB -0.204 68.663 68.868 -0.002 0.000 0.865 570 T HN 0.431 nan 8.240 nan 0.000 0.435 571 A N 1.435 124.256 122.820 0.001 0.000 1.877 571 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 571 A C 2.246 179.833 177.584 0.005 0.000 1.186 571 A CA 1.393 53.432 52.037 0.003 0.000 0.620 571 A CB -0.893 18.108 19.000 0.002 0.000 0.822 571 A HN 0.401 nan 8.150 nan 0.000 0.443 572 L N 0.242 121.468 121.223 0.005 0.000 2.042 572 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 572 L C 2.262 179.138 176.870 0.010 0.000 1.076 572 L CA 2.763 57.607 54.840 0.007 0.000 0.749 572 L CB -0.762 41.301 42.059 0.007 0.000 0.893 572 L HN 0.625 nan 8.230 nan 0.000 0.432 573 E N -1.487 118.719 120.200 0.009 0.000 2.110 573 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 573 E C 1.796 178.403 176.600 0.012 0.000 0.988 573 E CA 1.634 58.041 56.400 0.013 0.000 0.804 573 E CB -0.018 29.689 29.700 0.011 0.000 0.745 573 E HN 0.588 nan 8.360 nan 0.000 0.458 574 T N 0.414 114.973 114.554 0.009 0.000 2.777 574 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 574 T C 1.840 176.546 174.700 0.010 0.000 1.040 574 T CA 1.097 63.203 62.100 0.009 0.000 1.141 574 T CB -0.208 68.665 68.868 0.007 0.000 0.868 574 T HN 0.317 nan 8.240 nan 0.000 0.444 575 A N 1.500 124.326 122.820 0.009 0.000 1.902 575 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 575 A C 2.234 179.824 177.584 0.011 0.000 1.181 575 A CA 1.141 53.184 52.037 0.009 0.000 0.623 575 A CB -0.892 18.112 19.000 0.008 0.000 0.818 575 A HN 0.486 nan 8.150 nan 0.000 0.443 576 L N -0.675 120.555 121.223 0.012 0.000 2.261 576 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 576 L C 2.075 178.954 176.870 0.015 0.000 1.114 576 L CA 1.282 56.129 54.840 0.012 0.000 0.777 576 L CB -0.378 41.690 42.059 0.015 0.000 0.910 576 L HN 0.357 nan 8.230 nan 0.000 0.440 577 K N 0.148 120.558 120.400 0.015 0.000 2.525 577 K HA 0.055 4.374 4.320 -0.000 0.000 0.192 577 K C 1.116 177.727 176.600 0.019 0.000 1.029 577 K CA 0.312 56.609 56.287 0.017 0.000 1.029 577 K CB 0.046 32.555 32.500 0.015 0.000 0.814 577 K HN 0.345 nan 8.250 nan 0.000 0.503 578 G N 0.652 109.463 108.800 0.018 0.000 2.671 578 G HA2 0.138 4.098 3.960 -0.000 0.000 0.275 578 G HA3 0.138 4.098 3.960 -0.000 0.000 0.275 578 G C 0.092 175.007 174.900 0.025 0.000 1.368 578 G CA -0.412 44.699 45.100 0.020 0.000 1.044 578 G HN -0.007 nan 8.290 nan 0.000 0.543 579 E N -0.467 119.749 120.200 0.027 0.000 2.601 579 E HA 0.075 4.425 4.350 -0.000 0.000 0.219 579 E C -0.511 176.104 176.600 0.026 0.000 0.964 579 E CA -0.216 56.205 56.400 0.035 0.000 1.050 579 E CB 1.012 30.740 29.700 0.047 0.000 1.068 579 E HN 0.368 nan 8.360 nan 0.000 0.496 580 D N 2.223 122.634 120.400 0.018 0.000 2.365 580 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 580 D C 1.104 177.408 176.300 0.007 0.000 1.190 580 D CA 0.013 54.021 54.000 0.013 0.000 0.867 580 D CB 1.037 41.844 40.800 0.012 0.000 1.050 580 D HN -0.096 nan 8.370 nan 0.000 0.491 581 K N 3.214 123.616 120.400 0.004 0.000 2.063 581 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 581 K C 1.631 178.230 176.600 -0.002 0.000 1.048 581 K CA 1.419 57.704 56.287 -0.004 0.000 0.928 581 K CB 0.075 32.570 32.500 -0.008 0.000 0.713 581 K HN 0.386 nan 8.250 nan 0.000 0.442 582 A N 0.987 123.808 122.820 0.001 0.000 1.902 582 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 582 A C 2.342 179.927 177.584 0.002 0.000 1.181 582 A CA 1.857 53.895 52.037 0.002 0.000 0.623 582 A CB -0.841 18.161 19.000 0.003 0.000 0.818 582 A HN 0.508 nan 8.150 nan 0.000 0.443 583 A N -0.032 122.791 122.820 0.004 0.000 1.902 583 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 583 A C 2.122 179.709 177.584 0.004 0.000 1.181 583 A CA 1.535 53.575 52.037 0.005 0.000 0.623 583 A CB -0.613 18.391 19.000 0.006 0.000 0.818 583 A HN 0.498 nan 8.150 nan 0.000 0.443 584 I N -0.428 120.144 120.570 0.003 0.000 2.226 584 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 584 I C 2.468 178.587 176.117 0.003 0.000 1.100 584 I CA 1.575 62.877 61.300 0.003 0.000 1.374 584 I CB -0.436 37.564 38.000 0.000 0.000 1.057 584 I HN 0.417 nan 8.210 nan 0.000 0.413 585 E N 0.810 121.011 120.200 0.001 0.000 2.150 585 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 585 E C 2.318 178.920 176.600 0.003 0.000 0.985 585 E CA 1.117 57.518 56.400 0.001 0.000 0.814 585 E CB -0.100 29.600 29.700 -0.001 0.000 0.752 585 E HN 0.525 nan 8.360 nan 0.000 0.466 586 A N 1.724 124.546 122.820 0.003 0.000 1.898 586 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 586 A C 1.962 179.548 177.584 0.004 0.000 1.181 586 A CA 1.146 53.185 52.037 0.003 0.000 0.620 586 A CB -0.099 18.903 19.000 0.003 0.000 0.819 586 A HN -0.032 nan 8.150 nan 0.000 0.442 587 K N -0.295 120.108 120.400 0.004 0.000 2.148 587 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 587 K C 1.888 178.491 176.600 0.006 0.000 1.050 587 K CA 1.309 57.599 56.287 0.005 0.000 0.942 587 K CB -0.571 31.932 32.500 0.005 0.000 0.724 587 K HN 0.609 nan 8.250 nan 0.000 0.446 588 M N 0.643 120.247 119.600 0.008 0.000 2.175 588 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 588 M C 2.483 178.788 176.300 0.009 0.000 1.063 588 M CA 1.489 56.795 55.300 0.011 0.000 1.119 588 M CB -0.294 32.315 32.600 0.014 0.000 1.377 588 M HN 0.154 nan 8.290 nan 0.000 0.415 589 Q N 0.921 120.725 119.800 0.007 0.000 2.084 589 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 589 Q C 1.895 177.897 176.000 0.004 0.000 0.978 589 Q CA 1.862 57.668 55.803 0.005 0.000 0.844 589 Q CB -0.052 28.688 28.738 0.004 0.000 0.898 589 Q HN 0.552 nan 8.270 nan 0.000 0.426 590 E N -0.093 120.109 120.200 0.003 0.000 2.038 590 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 590 E C 2.068 178.669 176.600 0.001 0.000 1.000 590 E CA 1.278 57.679 56.400 0.002 0.000 0.803 590 E CB -0.192 29.509 29.700 0.002 0.000 0.750 590 E HN 0.391 nan 8.360 nan 0.000 0.448 591 L N 0.971 122.195 121.223 0.002 0.000 2.013 591 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 591 L C 2.366 179.237 176.870 0.001 0.000 1.073 591 L CA 2.357 57.197 54.840 0.000 0.000 0.753 591 L CB -0.745 41.314 42.059 0.001 0.000 0.890 591 L HN 0.242 nan 8.230 nan 0.000 0.432 592 A N -1.346 121.477 122.820 0.004 0.000 1.940 592 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 592 A C 2.179 179.765 177.584 0.003 0.000 1.176 592 A CA 1.956 53.996 52.037 0.005 0.000 0.631 592 A CB -0.594 18.411 19.000 0.008 0.000 0.814 592 A HN 0.682 nan 8.150 nan 0.000 0.446 593 Q N -0.652 119.150 119.800 0.002 0.000 2.230 593 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 593 Q C 1.819 177.819 176.000 -0.000 0.000 0.963 593 Q CA 1.642 57.446 55.803 0.001 0.000 0.866 593 Q CB -0.176 28.562 28.738 0.001 0.000 0.931 593 Q HN 0.761 nan 8.270 nan 0.000 0.452 594 V N -4.615 115.298 119.914 -0.001 0.000 3.643 594 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 594 V C 1.186 177.278 176.094 -0.004 0.000 1.351 594 V CA 0.211 62.510 62.300 -0.002 0.000 1.073 594 V CB 0.941 32.762 31.823 -0.003 0.000 0.863 594 V HN -0.015 nan 8.190 nan 0.000 0.436 595 S N 0.283 115.981 115.700 -0.003 0.000 2.577 595 S HA 0.099 4.569 4.470 -0.000 0.000 0.219 595 S C 1.499 176.097 174.600 -0.003 0.000 0.962 595 S CA 0.504 58.701 58.200 -0.005 0.000 0.921 595 S CB 0.081 63.278 63.200 -0.006 0.000 0.789 595 S HN 0.725 nan 8.310 nan 0.000 0.497 596 Q N 1.679 121.477 119.800 -0.002 0.000 2.181 596 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 596 Q C 1.960 177.959 176.000 -0.002 0.000 0.980 596 Q CA 1.380 57.182 55.803 -0.001 0.000 0.862 596 Q CB 0.006 28.744 28.738 -0.000 0.000 0.905 596 Q HN 0.229 nan 8.270 nan 0.000 0.429 597 K N 0.510 120.908 120.400 -0.003 0.000 2.076 597 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 597 K C 1.881 178.478 176.600 -0.005 0.000 1.051 597 K CA 0.831 57.116 56.287 -0.004 0.000 0.949 597 K CB -0.573 31.924 32.500 -0.004 0.000 0.726 597 K HN 0.273 nan 8.250 nan 0.000 0.443 598 L N 0.149 121.368 121.223 -0.007 0.000 2.042 598 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 598 L C 2.007 178.873 176.870 -0.007 0.000 1.076 598 L CA 1.462 56.297 54.840 -0.009 0.000 0.749 598 L CB -0.269 41.782 42.059 -0.012 0.000 0.893 598 L HN 0.329 nan 8.230 nan 0.000 0.432 599 M N -0.649 118.948 119.600 -0.005 0.000 2.108 599 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 599 M C 2.063 178.363 176.300 -0.001 0.000 1.066 599 M CA 1.583 56.882 55.300 -0.002 0.000 1.107 599 M CB -1.281 31.320 32.600 0.002 0.000 1.356 599 M HN 0.349 nan 8.290 nan 0.000 0.406 600 E N 0.569 120.768 120.200 -0.001 0.000 2.047 600 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 600 E C 2.049 178.648 176.600 -0.002 0.000 0.987 600 E CA 1.098 57.497 56.400 -0.001 0.000 0.799 600 E CB 0.001 29.700 29.700 -0.001 0.000 0.752 600 E HN 0.476 nan 8.360 nan 0.000 0.449 601 I N 1.297 121.865 120.570 -0.003 0.000 2.076 601 I HA -0.293 3.877 4.170 -0.000 0.000 0.237 601 I C 2.751 178.866 176.117 -0.004 0.000 1.059 601 I CA 1.248 62.545 61.300 -0.004 0.000 1.317 601 I CB -0.565 37.431 38.000 -0.006 0.000 1.037 601 I HN 0.159 nan 8.210 nan 0.000 0.398 602 A N 0.045 122.862 122.820 -0.005 0.000 1.927 602 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 602 A C 2.341 179.925 177.584 -0.001 0.000 1.185 602 A CA 2.054 54.088 52.037 -0.005 0.000 0.639 602 A CB -0.771 18.225 19.000 -0.007 0.000 0.820 602 A HN 0.532 nan 8.150 nan 0.000 0.451 603 Q N -1.281 118.520 119.800 0.001 0.000 2.046 603 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 603 Q C 2.522 178.523 176.000 0.002 0.000 0.975 603 Q CA 2.640 58.445 55.803 0.003 0.000 0.836 603 Q CB -0.571 28.169 28.738 0.004 0.000 0.896 603 Q HN 0.788 nan 8.270 nan 0.000 0.428 604 Q N 0.068 119.868 119.800 0.001 0.000 2.124 604 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 604 Q C 2.044 178.044 176.000 0.000 0.000 0.977 604 Q CA 2.621 58.425 55.803 0.000 0.000 0.850 604 Q CB -1.618 27.120 28.738 -0.001 0.000 0.901 604 Q HN 0.763 nan 8.270 nan 0.000 0.429 605 Q N -0.688 119.111 119.800 -0.001 0.000 2.197 605 Q HA -0.141 4.199 4.340 -0.000 0.000 0.207 605 Q C 1.841 177.841 176.000 0.000 0.000 0.984 605 Q CA 2.627 58.429 55.803 -0.001 0.000 0.869 605 Q CB -1.369 27.367 28.738 -0.003 0.000 0.906 605 Q HN 1.467 nan 8.270 nan 0.000 0.426 606 H N -2.139 116.932 119.070 0.002 0.000 2.467 606 H HA 0.827 5.383 4.556 -0.000 0.000 0.275 606 H C 0.564 175.894 175.328 0.004 0.000 1.131 606 H CA 0.589 56.639 56.048 0.003 0.000 0.989 606 H CB -0.060 29.705 29.762 0.005 0.000 1.696 606 H HN 0.950 nan 8.280 nan 0.000 0.574 607 A N 0.000 122.821 122.820 0.002 0.000 2.254 607 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 607 A CA 0.000 52.038 52.037 0.002 0.000 0.836 607 A CB 0.000 19.002 19.000 0.003 0.000 0.831 607 A HN 0.000 nan 8.150 nan 0.000 0.486