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 2zkf_1_A DATA FIRST_RESID 405 DATA SEQUENCE GMACVGRTTE CTIVPANHFG PIPGVPVGTM WRFRVQVSES GVHRPHVAGI DATA SEQUENCE HGRSNDGAYS LVLAGGYEDD VDNGNYFTYT GSGGRDLSGN KRTAGQSSDQ DATA SEQUENCE KLTNNNRALA LNCHSPINEK GAEAEDWRQG KPVRVVRNMK GGKHSKYAPA DATA SEQUENCE EGNRYDGIYK VVKYWPERGK SGFLVWRYLL RRDDTEPEPW TREGKDRTRQ DATA SEQUENCE LGLTMQYPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 405 G HA2 0.000 nan 3.960 nan 0.000 0.244 405 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 405 G C 0.000 174.824 174.900 -0.127 0.000 0.946 405 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 406 M N 0.685 120.159 119.600 -0.208 0.000 2.556 406 M HA 0.200 4.676 4.480 -0.007 0.000 0.245 406 M C 2.397 178.583 176.300 -0.189 0.000 1.128 406 M CA 0.766 55.866 55.300 -0.333 0.000 1.069 406 M CB -0.217 31.909 32.600 -0.791 0.000 1.469 406 M HN 0.507 nan 8.290 nan 0.000 0.494 407 A N -0.708 122.048 122.820 -0.107 0.000 2.019 407 A HA -0.140 4.176 4.320 -0.007 0.000 0.219 407 A C 1.957 179.507 177.584 -0.057 0.000 1.164 407 A CA 1.439 53.434 52.037 -0.070 0.000 0.644 407 A CB -0.567 18.411 19.000 -0.037 0.000 0.805 407 A HN 0.580 nan 8.150 nan 0.000 0.449 408 C N -0.773 118.501 119.300 -0.042 0.000 3.385 408 C HA 0.396 4.852 4.460 -0.007 0.000 0.288 408 C C 0.820 175.822 174.990 0.019 0.000 1.429 408 C CA -0.350 58.666 59.018 -0.004 0.000 1.778 408 C CB -1.272 26.464 27.740 -0.007 0.000 2.503 408 C HN 0.495 nan 8.230 nan 0.000 0.646 409 V N 0.773 120.686 119.914 -0.002 0.000 2.811 409 V HA 0.780 4.896 4.120 -0.007 0.000 0.302 409 V C 0.546 176.692 176.094 0.086 0.000 1.063 409 V CA 0.465 62.769 62.300 0.006 0.000 1.088 409 V CB 0.514 32.305 31.823 -0.053 0.000 0.982 409 V HN 0.325 nan 8.190 nan 0.000 0.485 410 G N 3.831 112.644 108.800 0.021 0.000 2.753 410 G HA2 0.587 4.543 3.960 -0.007 0.000 0.285 410 G HA3 0.587 4.543 3.960 -0.007 0.000 0.285 410 G C -0.344 174.524 174.900 -0.053 0.000 1.344 410 G CA -1.378 43.692 45.100 -0.050 0.000 1.050 410 G HN 0.899 nan 8.290 nan 0.000 0.532 411 R N -1.240 119.195 120.500 -0.107 0.000 2.615 411 R HA 0.386 4.722 4.340 -0.007 0.000 0.270 411 R C 0.936 177.207 176.300 -0.048 0.000 1.081 411 R CA -0.132 55.924 56.100 -0.073 0.000 1.154 411 R CB 0.762 30.998 30.300 -0.107 0.000 1.063 411 R HN 0.450 nan 8.270 nan 0.000 0.519 412 T N -0.279 114.259 114.554 -0.027 0.000 3.010 412 T HA -0.018 4.328 4.350 -0.007 0.000 0.252 412 T C 0.860 175.546 174.700 -0.022 0.000 1.047 412 T CA 1.210 63.300 62.100 -0.018 0.000 1.140 412 T CB 0.268 69.137 68.868 0.002 0.000 0.885 412 T HN 0.837 nan 8.240 nan 0.000 0.464 413 T N -0.826 113.713 114.554 -0.025 0.000 2.573 413 T HA 0.722 5.068 4.350 -0.007 0.000 0.259 413 T C -1.320 173.352 174.700 -0.047 0.000 0.886 413 T CA -0.821 61.262 62.100 -0.028 0.000 1.110 413 T CB 2.659 71.520 68.868 -0.012 0.000 1.421 413 T HN 0.161 nan 8.240 nan 0.000 0.523 414 E N -1.589 118.583 120.200 -0.047 0.000 2.389 414 E HA 0.338 4.683 4.350 -0.007 0.000 0.281 414 E C -1.803 174.762 176.600 -0.059 0.000 1.072 414 E CA -0.919 55.442 56.400 -0.066 0.000 0.845 414 E CB 2.181 31.838 29.700 -0.072 0.000 1.239 414 E HN 0.904 nan 8.360 nan 0.000 0.434 415 C N 2.918 122.174 119.300 -0.073 0.000 2.499 415 C HA 0.468 4.924 4.460 -0.007 0.000 0.386 415 C C 1.455 176.400 174.990 -0.075 0.000 1.293 415 C CA 0.769 59.745 59.018 -0.070 0.000 1.884 415 C CB -0.820 26.870 27.740 -0.083 0.000 2.509 415 C HN 0.737 nan 8.230 nan 0.000 0.566 416 T N 2.250 116.764 114.554 -0.066 0.000 2.980 416 T HA 0.068 4.414 4.350 -0.007 0.000 0.252 416 T C 1.509 176.165 174.700 -0.073 0.000 0.962 416 T CA 0.432 62.492 62.100 -0.067 0.000 0.932 416 T CB -0.310 68.527 68.868 -0.052 0.000 1.188 416 T HN 0.488 nan 8.240 nan 0.000 0.500 417 I N 3.353 123.882 120.570 -0.069 0.000 3.052 417 I HA -0.261 3.905 4.170 -0.007 0.000 0.209 417 I C 1.216 177.259 176.117 -0.123 0.000 0.835 417 I CA 2.090 63.340 61.300 -0.083 0.000 1.156 417 I CB -1.485 36.465 38.000 -0.082 0.000 0.899 417 I HN 0.557 nan 8.210 nan 0.000 0.353 418 V N -5.704 114.114 119.914 -0.160 0.000 3.159 418 V HA 0.744 4.860 4.120 -0.007 0.000 0.308 418 V C -2.829 173.173 176.094 -0.153 0.000 1.190 418 V CA -1.844 60.329 62.300 -0.212 0.000 1.037 418 V CB 1.615 33.152 31.823 -0.477 0.000 1.060 418 V HN -0.042 nan 8.190 nan 0.000 0.437 419 P HA 0.480 nan 4.420 nan 0.000 0.278 419 P C 0.761 177.973 177.300 -0.147 0.000 1.266 419 P CA 0.146 63.180 63.100 -0.110 0.000 0.807 419 P CB 1.224 32.870 31.700 -0.089 0.000 1.094 420 A N 1.628 124.352 122.820 -0.160 0.000 1.986 420 A HA -0.208 4.108 4.320 -0.007 0.000 0.220 420 A C 1.182 178.486 177.584 -0.466 0.000 1.171 420 A CA 2.027 53.953 52.037 -0.185 0.000 0.640 420 A CB -1.414 17.519 19.000 -0.113 0.000 0.811 420 A HN 0.747 nan 8.150 nan 0.000 0.451 421 N N -0.601 117.766 118.700 -0.556 0.000 2.546 421 N HA 0.106 4.842 4.740 -0.007 0.000 0.286 421 N C -0.315 174.721 175.510 -0.791 0.000 1.259 421 N CA -0.404 52.000 53.050 -1.076 0.000 0.939 421 N CB -0.915 37.253 38.487 -0.532 0.000 1.243 421 N HN 0.513 nan 8.380 nan 0.000 0.511 422 H N 0.434 119.117 119.070 -0.645 0.000 2.742 422 H HA 0.322 4.875 4.556 -0.006 0.000 0.302 422 H C -1.030 174.133 175.328 -0.274 0.000 1.069 422 H CA -0.520 55.336 56.048 -0.320 0.000 1.446 422 H CB 0.143 29.799 29.762 -0.176 0.000 1.462 422 H HN 0.006 nan 8.280 nan 0.000 0.499 423 F N 4.405 124.079 119.950 -0.460 0.000 2.404 423 F HA 0.485 5.010 4.527 -0.004 0.000 0.345 423 F C 1.231 176.682 175.800 -0.581 0.000 1.110 423 F CA 1.066 58.902 58.000 -0.273 0.000 1.130 423 F CB 1.210 40.162 39.000 -0.081 0.000 1.129 423 F HN 0.943 nan 8.300 nan 0.000 0.500 424 G N 3.786 112.572 108.800 -0.022 0.000 2.373 424 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.634 424 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.634 424 G C -3.272 171.755 174.900 0.212 0.000 1.267 424 G CA -1.483 43.661 45.100 0.074 0.000 1.008 424 G HN 0.397 nan 8.290 nan 0.000 0.497 425 P HA 0.384 nan 4.420 nan 0.000 0.269 425 P C 0.313 177.761 177.300 0.246 0.000 1.209 425 P CA -0.408 62.849 63.100 0.262 0.000 0.776 425 P CB 0.367 32.227 31.700 0.266 0.000 0.876 426 I N 4.296 124.917 120.570 0.085 0.000 2.517 426 I HA 0.095 4.260 4.170 -0.007 0.000 0.285 426 I C -1.858 174.265 176.117 0.010 0.000 1.106 426 I CA -2.871 58.432 61.300 0.005 0.000 1.402 426 I CB -0.612 37.363 38.000 -0.042 0.000 1.399 426 I HN 0.177 nan 8.210 nan 0.000 0.535 427 P HA 0.044 nan 4.420 nan 0.000 0.262 427 P C 0.847 178.155 177.300 0.014 0.000 1.182 427 P CA 0.306 63.412 63.100 0.010 0.000 0.761 427 P CB 0.414 32.099 31.700 -0.024 0.000 0.795 428 G N 2.001 110.822 108.800 0.035 0.000 2.321 428 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.287 428 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.287 428 G C -0.052 174.873 174.900 0.042 0.000 1.018 428 G CA 0.010 45.131 45.100 0.036 0.000 0.855 428 G HN 0.511 nan 8.290 nan 0.000 0.507 429 V N 2.303 122.248 119.914 0.052 0.000 2.284 429 V HA 0.427 4.542 4.120 -0.007 0.000 0.274 429 V C -1.235 174.930 176.094 0.118 0.000 1.023 429 V CA -1.298 61.042 62.300 0.066 0.000 0.808 429 V CB 1.549 33.407 31.823 0.059 0.000 1.035 429 V HN 0.300 nan 8.190 nan 0.000 0.445 430 P HA 0.330 nan 4.420 nan 0.000 0.278 430 P C -0.167 177.320 177.300 0.311 0.000 1.266 430 P CA -0.428 62.787 63.100 0.191 0.000 0.807 430 P CB 1.378 33.130 31.700 0.087 0.000 1.094 431 V N 0.898 120.953 119.914 0.234 0.000 2.557 431 V HA 0.283 4.399 4.120 -0.007 0.000 0.301 431 V C 1.684 177.795 176.094 0.028 0.000 1.026 431 V CA 2.215 64.552 62.300 0.063 0.000 1.137 431 V CB -0.466 31.281 31.823 -0.126 0.000 0.917 431 V HN 1.110 nan 8.190 nan 0.000 0.484 432 G N 3.544 112.357 108.800 0.022 0.000 2.211 432 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.201 432 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.201 432 G C 0.314 175.161 174.900 -0.089 0.000 0.997 432 G CA -0.058 45.025 45.100 -0.028 0.000 0.652 432 G HN 0.730 nan 8.290 nan 0.000 0.500 433 T N 1.878 116.361 114.554 -0.118 0.000 2.946 433 T HA 0.480 4.826 4.350 -0.007 0.000 0.311 433 T C 0.414 174.734 174.700 -0.634 0.000 1.063 433 T CA 0.770 62.620 62.100 -0.418 0.000 1.139 433 T CB 0.758 69.317 68.868 -0.515 0.000 0.994 433 T HN 0.318 nan 8.240 nan 0.000 0.547 434 M N 3.025 122.177 119.600 -0.747 0.000 2.395 434 M HA 0.461 4.937 4.480 -0.007 0.000 0.307 434 M C -1.096 174.819 176.300 -0.642 0.000 1.091 434 M CA -0.477 54.500 55.300 -0.538 0.000 0.919 434 M CB 2.246 34.676 32.600 -0.282 0.000 1.662 434 M HN 0.534 nan 8.290 nan 0.000 0.440 435 W N 1.324 122.577 121.300 -0.079 0.000 2.839 435 W HA 0.396 5.050 4.660 -0.010 0.000 0.334 435 W C 0.471 176.862 176.519 -0.214 0.000 1.064 435 W CA -0.839 56.438 57.345 -0.114 0.000 1.236 435 W CB 1.526 30.971 29.460 -0.024 0.000 1.405 435 W HN 0.685 nan 8.180 nan 0.000 0.478 436 R N 1.797 122.194 120.500 -0.171 0.000 2.073 436 R HA -0.046 4.290 4.340 -0.007 0.000 0.234 436 R C 0.040 176.068 176.300 -0.453 0.000 1.134 436 R CA 1.669 57.476 56.100 -0.488 0.000 0.952 436 R CB -0.415 29.420 30.300 -0.775 0.000 0.850 436 R HN 0.261 nan 8.270 nan 0.000 0.433 437 F N -0.660 119.328 119.950 0.064 0.000 2.579 437 F HA 0.464 4.989 4.527 -0.003 0.000 0.324 437 F C 1.365 177.187 175.800 0.037 0.000 1.058 437 F CA -1.101 56.928 58.000 0.049 0.000 0.944 437 F CB 1.183 40.211 39.000 0.046 0.000 1.245 437 F HN -0.290 nan 8.300 nan 0.000 0.477 438 R N 0.388 121.024 120.500 0.227 0.000 2.127 438 R HA -0.104 4.232 4.340 -0.007 0.000 0.238 438 R C 2.025 178.371 176.300 0.077 0.000 1.134 438 R CA 0.988 57.148 56.100 0.100 0.000 0.975 438 R CB -0.653 29.686 30.300 0.064 0.000 0.865 438 R HN 0.571 nan 8.270 nan 0.000 0.447 439 V N 1.160 121.153 119.914 0.132 0.000 2.407 439 V HA -0.284 3.831 4.120 -0.007 0.000 0.248 439 V C 1.940 178.048 176.094 0.024 0.000 1.055 439 V CA 1.819 64.205 62.300 0.144 0.000 1.049 439 V CB -0.139 31.786 31.823 0.171 0.000 0.662 439 V HN 0.303 nan 8.190 nan 0.000 0.455 440 Q N -0.774 119.048 119.800 0.037 0.000 2.170 440 Q HA -0.139 4.197 4.340 -0.007 0.000 0.203 440 Q C 2.052 177.765 176.000 -0.478 0.000 0.976 440 Q CA 1.991 57.766 55.803 -0.047 0.000 0.858 440 Q CB -0.240 28.608 28.738 0.184 0.000 0.907 440 Q HN 0.631 nan 8.270 nan 0.000 0.433 441 V N -0.366 119.197 119.914 -0.585 0.000 2.548 441 V HA -0.215 3.901 4.120 -0.007 0.000 0.249 441 V C 2.172 177.938 176.094 -0.546 0.000 1.055 441 V CA 1.660 63.362 62.300 -0.995 0.000 1.065 441 V CB -0.673 30.793 31.823 -0.594 0.000 0.681 441 V HN 0.369 nan 8.190 nan 0.000 0.462 442 S N 0.149 115.686 115.700 -0.271 0.000 2.356 442 S HA -0.250 4.216 4.470 -0.007 0.000 0.223 442 S C 1.962 176.442 174.600 -0.199 0.000 1.032 442 S CA 1.981 60.063 58.200 -0.196 0.000 1.005 442 S CB -0.246 62.885 63.200 -0.114 0.000 0.867 442 S HN 0.719 nan 8.310 nan 0.000 0.449 443 E N 0.909 121.006 120.200 -0.172 0.000 2.153 443 E HA -0.107 4.239 4.350 -0.007 0.000 0.194 443 E C 2.354 178.892 176.600 -0.103 0.000 0.988 443 E CA 1.317 57.650 56.400 -0.112 0.000 0.811 443 E CB -0.226 29.442 29.700 -0.053 0.000 0.746 443 E HN 0.761 nan 8.360 nan 0.000 0.466 444 S N -0.501 115.100 115.700 -0.165 0.000 2.419 444 S HA -0.076 4.389 4.470 -0.007 0.000 0.233 444 S C 1.847 176.394 174.600 -0.089 0.000 1.016 444 S CA 1.026 59.181 58.200 -0.074 0.000 0.974 444 S CB -0.187 62.931 63.200 -0.135 0.000 0.786 444 S HN 0.434 nan 8.310 nan 0.000 0.492 445 G N -0.364 108.347 108.800 -0.148 0.000 2.175 445 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.244 445 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.244 445 G C 0.734 175.573 174.900 -0.101 0.000 0.982 445 G CA 0.298 45.327 45.100 -0.117 0.000 0.641 445 G HN 0.685 nan 8.290 nan 0.000 0.527 446 V N -0.453 119.364 119.914 -0.162 0.000 2.488 446 V HA 0.175 4.291 4.120 -0.007 0.000 0.246 446 V C 1.007 177.113 176.094 0.020 0.000 1.046 446 V CA 2.193 64.419 62.300 -0.123 0.000 1.053 446 V CB -0.012 31.678 31.823 -0.223 0.000 0.679 446 V HN 0.658 nan 8.190 nan 0.000 0.458 447 H N -1.109 117.859 119.070 -0.170 0.000 3.162 447 H HA 0.428 4.980 4.556 -0.007 0.000 0.309 447 H C 0.897 176.135 175.328 -0.151 0.000 1.156 447 H CA -0.498 55.499 56.048 -0.086 0.000 1.586 447 H CB 0.654 30.377 29.762 -0.065 0.000 1.740 447 H HN -0.053 nan 8.280 nan 0.000 0.525 448 R N 2.694 122.925 120.500 -0.447 0.000 2.066 448 R HA 0.024 4.360 4.340 -0.007 0.000 0.232 448 R C -1.468 174.572 176.300 -0.434 0.000 1.131 448 R CA 0.440 56.268 56.100 -0.453 0.000 0.955 448 R CB -0.912 29.059 30.300 -0.548 0.000 0.851 448 R HN 0.425 nan 8.270 nan 0.000 0.432 449 P HA -0.061 nan 4.420 nan 0.000 0.261 449 P C -0.258 177.015 177.300 -0.046 0.000 1.203 449 P CA 0.488 63.406 63.100 -0.304 0.000 0.767 449 P CB 0.557 32.076 31.700 -0.302 0.000 0.785 450 H N 3.357 122.364 119.070 -0.106 0.000 2.304 450 H HA -0.195 4.358 4.556 -0.006 0.000 0.287 450 H C 1.379 176.725 175.328 0.031 0.000 1.112 450 H CA 2.326 58.354 56.048 -0.032 0.000 1.200 450 H CB -0.222 29.514 29.762 -0.043 0.000 1.349 450 H HN 0.165 nan 8.280 nan 0.000 0.477 451 V N -1.435 118.547 119.914 0.113 0.000 3.058 451 V HA 0.348 4.463 4.120 -0.007 0.000 0.233 451 V C 1.010 177.178 176.094 0.123 0.000 1.255 451 V CA 0.401 62.736 62.300 0.059 0.000 1.267 451 V CB -0.331 31.511 31.823 0.033 0.000 1.049 451 V HN 0.531 nan 8.190 nan 0.000 0.486 452 A N 0.796 123.699 122.820 0.137 0.000 2.520 452 A HA 0.434 4.750 4.320 -0.007 0.000 0.235 452 A C 1.659 179.408 177.584 0.275 0.000 1.065 452 A CA 0.686 52.823 52.037 0.166 0.000 0.764 452 A CB 0.144 19.214 19.000 0.117 0.000 1.002 452 A HN 0.473 nan 8.150 nan 0.000 0.502 453 G N 0.957 109.896 108.800 0.232 0.000 2.421 453 G HA2 0.151 4.107 3.960 -0.007 0.000 0.217 453 G HA3 0.151 4.107 3.960 -0.007 0.000 0.217 453 G C 0.486 175.566 174.900 0.299 0.000 1.143 453 G CA 0.660 45.908 45.100 0.246 0.000 0.784 453 G HN 0.672 nan 8.290 nan 0.000 0.541 454 I N -0.774 119.958 120.570 0.271 0.000 2.530 454 I HA 0.309 4.475 4.170 -0.007 0.000 0.297 454 I C -0.757 175.499 176.117 0.231 0.000 1.011 454 I CA -0.921 60.515 61.300 0.228 0.000 1.107 454 I CB 2.326 40.363 38.000 0.061 0.000 1.285 454 I HN 0.032 nan 8.210 nan 0.000 0.436 455 H N 4.269 123.387 119.070 0.080 0.000 2.504 455 H HA 0.712 5.266 4.556 -0.004 0.000 0.322 455 H C -0.661 174.650 175.328 -0.029 0.000 1.055 455 H CA -0.540 55.500 56.048 -0.013 0.000 1.231 455 H CB 1.495 31.221 29.762 -0.060 0.000 1.417 455 H HN 0.851 nan 8.280 nan 0.000 0.472 456 G N 4.057 112.809 108.800 -0.080 0.000 2.601 456 G HA2 0.296 4.252 3.960 -0.007 0.000 0.291 456 G HA3 0.296 4.252 3.960 -0.007 0.000 0.291 456 G C -1.654 173.156 174.900 -0.151 0.000 1.456 456 G CA -0.997 43.870 45.100 -0.389 0.000 0.804 456 G HN 0.603 nan 8.290 nan 0.000 0.499 457 R N 0.285 120.670 120.500 -0.191 0.000 2.445 457 R HA 0.444 4.780 4.340 -0.007 0.000 0.308 457 R C 1.359 177.618 176.300 -0.069 0.000 0.961 457 R CA -0.171 55.905 56.100 -0.040 0.000 0.862 457 R CB 1.868 32.199 30.300 0.052 0.000 1.144 457 R HN 0.636 nan 8.270 nan 0.000 0.447 458 S N 1.496 117.169 115.700 -0.046 0.000 2.507 458 S HA -0.078 4.388 4.470 -0.007 0.000 0.235 458 S C 0.733 175.305 174.600 -0.045 0.000 0.988 458 S CA 0.699 58.863 58.200 -0.060 0.000 0.944 458 S CB -0.050 63.120 63.200 -0.049 0.000 0.762 458 S HN 0.605 nan 8.310 nan 0.000 0.526 459 N N 0.406 119.095 118.700 -0.018 0.000 2.203 459 N HA 0.140 4.876 4.740 -0.007 0.000 0.207 459 N C 0.229 175.751 175.510 0.020 0.000 1.130 459 N CA 0.547 53.595 53.050 -0.003 0.000 0.861 459 N CB 0.655 39.147 38.487 0.008 0.000 1.005 459 N HN 0.539 nan 8.380 nan 0.000 0.507 460 D N -0.509 119.909 120.400 0.030 0.000 2.971 460 D HA 0.213 4.848 4.640 -0.007 0.000 0.221 460 D C 0.455 176.836 176.300 0.134 0.000 1.406 460 D CA 0.736 54.801 54.000 0.110 0.000 1.328 460 D CB 0.869 41.769 40.800 0.166 0.000 1.369 460 D HN 0.157 nan 8.370 nan 0.000 0.364 461 G N -0.447 108.377 108.800 0.040 0.000 2.341 461 G HA2 0.508 4.464 3.960 -0.007 0.000 0.293 461 G HA3 0.508 4.464 3.960 -0.007 0.000 0.293 461 G C -1.575 173.114 174.900 -0.351 0.000 1.298 461 G CA -0.144 44.951 45.100 -0.008 0.000 0.868 461 G HN 0.538 nan 8.290 nan 0.000 0.540 462 A N -0.854 121.801 122.820 -0.276 0.000 2.292 462 A HA 0.757 5.073 4.320 -0.007 0.000 0.319 462 A C 0.175 177.558 177.584 -0.335 0.000 1.206 462 A CA -0.476 51.280 52.037 -0.468 0.000 0.835 462 A CB 0.641 19.494 19.000 -0.244 0.000 1.164 462 A HN 0.945 nan 8.150 nan 0.000 0.505 463 Y N 1.632 121.866 120.300 -0.111 0.000 2.436 463 Y HA 0.209 4.756 4.550 -0.005 0.000 0.288 463 Y C 1.257 177.202 175.900 0.076 0.000 1.112 463 Y CA 0.643 58.674 58.100 -0.116 0.000 1.220 463 Y CB 0.039 38.268 38.460 -0.384 0.000 1.073 463 Y HN 0.757 nan 8.280 nan 0.000 0.552 464 S N -0.087 115.748 115.700 0.224 0.000 2.611 464 S HA 0.725 5.191 4.470 -0.007 0.000 0.268 464 S C -1.482 173.269 174.600 0.252 0.000 1.156 464 S CA -0.931 57.440 58.200 0.284 0.000 0.817 464 S CB 1.851 65.312 63.200 0.435 0.000 1.122 464 S HN 0.271 nan 8.310 nan 0.000 0.466 465 L N -1.849 119.424 121.223 0.084 0.000 2.622 465 L HA 0.967 5.303 4.340 -0.007 0.000 0.258 465 L C -1.850 174.811 176.870 -0.347 0.000 0.996 465 L CA -0.871 53.877 54.840 -0.153 0.000 0.858 465 L CB 1.303 43.128 42.059 -0.391 0.000 1.449 465 L HN 0.602 nan 8.230 nan 0.000 0.411 466 V N 2.173 121.880 119.914 -0.345 0.000 2.487 466 V HA 0.506 4.622 4.120 -0.007 0.000 0.298 466 V C -0.276 175.819 176.094 0.002 0.000 1.028 466 V CA -0.394 61.766 62.300 -0.233 0.000 0.860 466 V CB 1.624 33.282 31.823 -0.274 0.000 0.991 466 V HN 0.699 nan 8.190 nan 0.000 0.427 467 L N 4.443 125.633 121.223 -0.055 0.000 2.268 467 L HA 0.596 4.932 4.340 -0.007 0.000 0.289 467 L C 0.809 177.670 176.870 -0.014 0.000 1.064 467 L CA 0.110 54.941 54.840 -0.015 0.000 0.824 467 L CB 1.178 43.106 42.059 -0.217 0.000 1.202 467 L HN 0.814 nan 8.230 nan 0.000 0.433 468 A N 2.437 125.274 122.820 0.030 0.000 2.609 468 A HA 0.631 4.946 4.320 -0.007 0.000 0.286 468 A C 1.004 178.615 177.584 0.044 0.000 1.138 468 A CA 0.272 52.329 52.037 0.033 0.000 0.960 468 A CB 0.176 19.203 19.000 0.045 0.000 1.208 468 A HN 0.880 nan 8.150 nan 0.000 0.541 469 G N 0.107 108.934 108.800 0.046 0.000 2.866 469 G HA2 0.087 4.043 3.960 -0.007 0.000 0.274 469 G HA3 0.087 4.043 3.960 -0.007 0.000 0.274 469 G C 1.684 176.635 174.900 0.084 0.000 1.413 469 G CA 1.446 46.583 45.100 0.062 0.000 0.997 469 G HN 2.053 nan 8.290 nan 0.000 0.559 470 G N -1.016 107.826 108.800 0.071 0.000 3.019 470 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.231 470 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.231 470 G C 0.534 175.441 174.900 0.010 0.000 1.225 470 G CA 1.930 47.081 45.100 0.085 0.000 0.845 470 G HN 1.825 nan 8.290 nan 0.000 0.527 471 Y N 1.200 121.464 120.300 -0.060 0.000 2.322 471 Y HA 0.439 4.984 4.550 -0.008 0.000 0.324 471 Y C 1.230 177.089 175.900 -0.068 0.000 1.027 471 Y CA -0.312 57.745 58.100 -0.073 0.000 1.179 471 Y CB 1.376 39.757 38.460 -0.131 0.000 1.136 471 Y HN 0.453 nan 8.280 nan 0.000 0.449 472 E N 0.044 120.269 120.200 0.042 0.000 2.233 472 E HA -0.261 4.084 4.350 -0.007 0.000 0.199 472 E C 0.021 176.619 176.600 -0.002 0.000 1.004 472 E CA 2.006 58.405 56.400 -0.001 0.000 0.819 472 E CB 0.142 29.830 29.700 -0.020 0.000 0.738 472 E HN 0.598 nan 8.360 nan 0.000 0.478 473 D N 1.154 121.578 120.400 0.040 0.000 2.339 473 D HA 0.024 4.660 4.640 -0.007 0.000 0.217 473 D C -0.311 175.995 176.300 0.010 0.000 1.050 473 D CA 0.143 54.154 54.000 0.018 0.000 0.856 473 D CB 0.037 40.851 40.800 0.023 0.000 0.922 473 D HN 0.146 nan 8.370 nan 0.000 0.518 474 D N 0.866 121.267 120.400 0.002 0.000 2.414 474 D HA 0.107 4.742 4.640 -0.007 0.000 0.242 474 D C 0.110 176.436 176.300 0.044 0.000 1.129 474 D CA 0.232 54.237 54.000 0.009 0.000 0.885 474 D CB 1.976 42.757 40.800 -0.032 0.000 1.198 474 D HN -0.201 nan 8.370 nan 0.000 0.437 475 V N 2.486 122.462 119.914 0.103 0.000 2.531 475 V HA 0.185 4.301 4.120 -0.007 0.000 0.301 475 V C -0.364 175.798 176.094 0.113 0.000 1.034 475 V CA -0.873 61.480 62.300 0.088 0.000 0.865 475 V CB 2.095 33.975 31.823 0.096 0.000 0.995 475 V HN 0.397 nan 8.190 nan 0.000 0.424 476 D N 3.556 123.986 120.400 0.051 0.000 2.349 476 D HA 0.351 4.987 4.640 -0.007 0.000 0.232 476 D C 0.097 176.352 176.300 -0.075 0.000 1.071 476 D CA -0.222 53.776 54.000 -0.004 0.000 0.832 476 D CB 1.250 42.017 40.800 -0.055 0.000 1.086 476 D HN 0.423 nan 8.370 nan 0.000 0.504 477 N N 2.428 120.961 118.700 -0.278 0.000 2.291 477 N HA 0.233 4.969 4.740 -0.007 0.000 0.244 477 N C 1.000 176.042 175.510 -0.781 0.000 1.216 477 N CA 0.420 53.158 53.050 -0.519 0.000 0.879 477 N CB 1.213 39.065 38.487 -1.059 0.000 1.167 477 N HN 0.728 nan 8.380 nan 0.000 0.515 478 G N 2.058 110.181 108.800 -1.127 0.000 4.163 478 G HA2 -0.387 3.568 3.960 -0.007 0.000 0.300 478 G HA3 -0.387 3.568 3.960 -0.007 0.000 0.300 478 G C 0.778 175.644 174.900 -0.057 0.000 1.488 478 G CA 0.321 44.615 45.100 -1.342 0.000 1.052 478 G HN 0.416 nan 8.290 nan 0.000 0.687 479 N N 0.669 119.443 118.700 0.124 0.000 2.457 479 N HA 0.070 4.806 4.740 -0.007 0.000 0.180 479 N C 0.556 176.340 175.510 0.456 0.000 1.050 479 N CA 1.615 54.867 53.050 0.337 0.000 0.906 479 N CB 0.147 38.805 38.487 0.286 0.000 0.968 479 N HN 0.777 nan 8.380 nan 0.000 0.445 480 Y N -1.168 119.268 120.300 0.226 0.000 2.609 480 Y HA 0.602 5.148 4.550 -0.007 0.000 0.342 480 Y C -1.180 174.867 175.900 0.245 0.000 1.058 480 Y CA -1.657 56.553 58.100 0.184 0.000 1.055 480 Y CB 0.705 39.178 38.460 0.022 0.000 1.292 480 Y HN -0.054 nan 8.280 nan 0.000 0.476 481 F N -2.093 117.932 119.950 0.124 0.000 2.703 481 F HA 0.701 5.224 4.527 -0.007 0.000 0.308 481 F C -1.604 174.292 175.800 0.161 0.000 1.126 481 F CA -1.212 56.798 58.000 0.017 0.000 0.959 481 F CB 1.440 40.394 39.000 -0.077 0.000 1.297 481 F HN 0.531 nan 8.300 nan 0.000 0.441 482 T N 2.373 117.123 114.554 0.327 0.000 2.749 482 T HA 0.349 4.695 4.350 -0.007 0.000 0.287 482 T C -1.560 173.375 174.700 0.391 0.000 0.970 482 T CA -0.171 62.098 62.100 0.282 0.000 0.980 482 T CB 0.329 69.341 68.868 0.241 0.000 0.924 482 T HN 0.581 nan 8.240 nan 0.000 0.456 483 Y N 2.229 122.670 120.300 0.235 0.000 2.457 483 Y HA 0.485 5.030 4.550 -0.008 0.000 0.333 483 Y C 0.404 176.401 175.900 0.162 0.000 1.119 483 Y CA -0.652 57.584 58.100 0.227 0.000 1.143 483 Y CB 1.365 39.977 38.460 0.254 0.000 1.230 483 Y HN 0.521 nan 8.280 nan 0.000 0.469 484 T N 3.822 118.180 114.554 -0.327 0.000 2.837 484 T HA 0.462 4.808 4.350 -0.007 0.000 0.285 484 T C 0.341 174.885 174.700 -0.261 0.000 0.984 484 T CA -0.315 61.654 62.100 -0.218 0.000 1.049 484 T CB 1.039 69.736 68.868 -0.285 0.000 0.947 484 T HN 0.956 nan 8.240 nan 0.000 0.472 485 G N 1.889 110.770 108.800 0.134 0.000 2.732 485 G HA2 0.372 4.328 3.960 -0.007 0.000 0.244 485 G HA3 0.372 4.328 3.960 -0.007 0.000 0.244 485 G C 0.347 175.152 174.900 -0.157 0.000 1.226 485 G CA -0.521 44.650 45.100 0.118 0.000 0.860 485 G HN 0.850 nan 8.290 nan 0.000 0.583 486 S N -0.771 114.889 115.700 -0.066 0.000 2.687 486 S HA 0.835 5.301 4.470 -0.007 0.000 0.283 486 S C 0.665 175.357 174.600 0.153 0.000 1.170 486 S CA 0.510 58.720 58.200 0.016 0.000 1.008 486 S CB 1.305 64.530 63.200 0.041 0.000 1.026 486 S HN 2.590 nan 8.310 nan 0.000 0.541 487 G N 0.342 109.274 108.800 0.219 0.000 2.512 487 G HA2 0.368 4.324 3.960 -0.007 0.000 0.210 487 G HA3 0.368 4.324 3.960 -0.007 0.000 0.210 487 G C 0.652 175.638 174.900 0.143 0.000 1.295 487 G CA 0.259 45.449 45.100 0.150 0.000 0.934 487 G HN 2.500 nan 8.290 nan 0.000 0.554 488 G N -1.110 107.733 108.800 0.071 0.000 2.221 488 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.265 488 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.265 488 G C 0.248 175.114 174.900 -0.057 0.000 1.041 488 G CA 1.747 46.848 45.100 0.002 0.000 0.807 488 G HN 1.162 nan 8.290 nan 0.000 0.502 489 R N -0.432 120.045 120.500 -0.039 0.000 2.621 489 R HA 0.397 4.732 4.340 -0.007 0.000 0.284 489 R C -1.577 174.692 176.300 -0.051 0.000 0.998 489 R CA -1.032 55.035 56.100 -0.054 0.000 0.895 489 R CB 1.508 31.788 30.300 -0.034 0.000 1.195 489 R HN 0.126 nan 8.270 nan 0.000 0.450 490 D N 3.705 124.069 120.400 -0.060 0.000 2.380 490 D HA 0.114 4.750 4.640 -0.007 0.000 0.230 490 D C 0.252 176.534 176.300 -0.030 0.000 1.154 490 D CA -0.178 53.796 54.000 -0.043 0.000 0.859 490 D CB 0.880 41.652 40.800 -0.046 0.000 1.045 490 D HN 0.476 nan 8.370 nan 0.000 0.495 491 L N 2.709 123.920 121.223 -0.019 0.000 2.728 491 L HA 0.123 4.459 4.340 -0.007 0.000 0.235 491 L C 0.726 177.590 176.870 -0.010 0.000 1.197 491 L CA -0.329 54.504 54.840 -0.013 0.000 0.992 491 L CB -0.328 41.728 42.059 -0.004 0.000 1.263 491 L HN 0.230 nan 8.230 nan 0.000 0.484 492 S N -0.172 115.521 115.700 -0.012 0.000 2.576 492 S HA 0.373 4.839 4.470 -0.007 0.000 0.272 492 S C 1.301 175.897 174.600 -0.007 0.000 1.352 492 S CA 0.147 58.342 58.200 -0.008 0.000 1.021 492 S CB 1.063 64.258 63.200 -0.009 0.000 0.887 492 S HN 0.515 nan 8.310 nan 0.000 0.542 493 G N 0.998 109.795 108.800 -0.005 0.000 2.142 493 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.225 493 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.225 493 G C 0.167 175.065 174.900 -0.003 0.000 1.015 493 G CA 0.040 45.137 45.100 -0.004 0.000 0.716 493 G HN 1.318 nan 8.290 nan 0.000 0.508 494 N N -1.283 117.416 118.700 -0.002 0.000 2.735 494 N HA -0.198 4.538 4.740 -0.007 0.000 0.248 494 N C 0.510 176.020 175.510 -0.000 0.000 1.083 494 N CA 1.367 54.417 53.050 0.000 0.000 0.703 494 N CB -0.492 37.996 38.487 0.001 0.000 1.005 494 N HN 0.773 nan 8.380 nan 0.000 0.550 495 K N 0.099 120.498 120.400 -0.002 0.000 2.098 495 K HA 0.273 4.588 4.320 -0.007 0.000 0.257 495 K C 0.968 177.568 176.600 -0.000 0.000 0.999 495 K CA -0.617 55.668 56.287 -0.004 0.000 0.924 495 K CB 0.802 33.296 32.500 -0.010 0.000 1.028 495 K HN 0.149 nan 8.250 nan 0.000 0.466 496 R N 0.150 120.650 120.500 -0.001 0.000 2.250 496 R HA 0.055 4.391 4.340 -0.007 0.000 0.194 496 R C 0.758 177.060 176.300 0.003 0.000 0.927 496 R CA 0.627 56.731 56.100 0.007 0.000 1.052 496 R CB 0.431 30.736 30.300 0.008 0.000 1.055 496 R HN 0.872 nan 8.270 nan 0.000 0.537 497 T N -2.004 112.539 114.554 -0.018 0.000 2.883 497 T HA 0.865 5.211 4.350 -0.007 0.000 0.296 497 T C -0.699 173.962 174.700 -0.065 0.000 1.117 497 T CA -0.594 61.476 62.100 -0.050 0.000 1.006 497 T CB 2.742 71.575 68.868 -0.058 0.000 1.191 497 T HN 0.168 nan 8.240 nan 0.000 0.508 498 A N 0.129 122.885 122.820 -0.106 0.000 2.515 498 A HA 0.867 5.183 4.320 -0.007 0.000 0.292 498 A C -0.051 177.454 177.584 -0.132 0.000 1.065 498 A CA -0.538 51.444 52.037 -0.091 0.000 0.641 498 A CB 0.427 19.390 19.000 -0.062 0.000 1.306 498 A HN 1.555 nan 8.150 nan 0.000 0.441 499 G N -0.410 108.337 108.800 -0.089 0.000 2.562 499 G HA2 0.519 4.475 3.960 -0.007 0.000 0.275 499 G HA3 0.519 4.475 3.960 -0.007 0.000 0.275 499 G C -0.604 174.265 174.900 -0.051 0.000 1.196 499 G CA -0.365 44.688 45.100 -0.079 0.000 0.908 499 G HN 0.615 nan 8.290 nan 0.000 0.524 500 Q N -0.313 119.488 119.800 0.001 0.000 2.304 500 Q HA 0.214 4.550 4.340 -0.007 0.000 0.260 500 Q C 0.785 176.807 176.000 0.037 0.000 0.965 500 Q CA 0.138 55.964 55.803 0.039 0.000 0.898 500 Q CB 1.399 30.234 28.738 0.161 0.000 1.196 500 Q HN 0.626 nan 8.270 nan 0.000 0.402 501 S N -0.744 114.821 115.700 -0.225 0.000 2.733 501 S HA 0.240 4.706 4.470 -0.007 0.000 0.247 501 S C 0.272 174.120 174.600 -1.254 0.000 1.043 501 S CA -0.120 57.782 58.200 -0.496 0.000 1.066 501 S CB 0.469 63.546 63.200 -0.206 0.000 1.045 501 S HN 0.499 nan 8.310 nan 0.000 0.586 502 S N 0.526 115.620 115.700 -1.010 0.000 2.596 502 S HA 0.582 5.048 4.470 -0.007 0.000 0.270 502 S C -1.963 172.433 174.600 -0.341 0.000 1.155 502 S CA -0.934 56.771 58.200 -0.826 0.000 0.827 502 S CB 0.736 63.719 63.200 -0.362 0.000 1.130 502 S HN 0.029 nan 8.310 nan 0.000 0.467 503 D N 2.051 122.400 120.400 -0.085 0.000 2.455 503 D HA 0.163 4.799 4.640 -0.007 0.000 0.241 503 D C 0.359 176.705 176.300 0.077 0.000 1.138 503 D CA 0.394 54.441 54.000 0.078 0.000 0.877 503 D CB 0.315 41.178 40.800 0.105 0.000 1.187 503 D HN 0.450 nan 8.370 nan 0.000 0.451 504 Q N 1.481 121.360 119.800 0.132 0.000 2.443 504 Q HA 0.272 4.608 4.340 -0.007 0.000 0.232 504 Q C 0.038 176.228 176.000 0.317 0.000 1.026 504 Q CA 0.049 55.982 55.803 0.216 0.000 0.924 504 Q CB 1.018 29.928 28.738 0.288 0.000 1.256 504 Q HN 0.263 nan 8.270 nan 0.000 0.519 505 K N 0.534 121.135 120.400 0.336 0.000 2.443 505 K HA 0.344 4.660 4.320 -0.007 0.000 0.251 505 K C -1.044 175.622 176.600 0.110 0.000 0.972 505 K CA -1.023 55.458 56.287 0.323 0.000 0.833 505 K CB 1.130 33.722 32.500 0.154 0.000 1.317 505 K HN 0.226 nan 8.250 nan 0.000 0.441 506 L N 2.710 123.877 121.223 -0.092 0.000 2.437 506 L HA 0.123 4.458 4.340 -0.007 0.000 0.243 506 L C -0.597 176.129 176.870 -0.240 0.000 1.346 506 L CA 0.705 55.224 54.840 -0.536 0.000 1.233 506 L CB -1.235 40.399 42.059 -0.709 0.000 1.436 506 L HN 0.749 nan 8.230 nan 0.000 0.416 507 T N -1.819 112.646 114.554 -0.149 0.000 2.901 507 T HA 0.642 4.988 4.350 -0.007 0.000 0.293 507 T C 0.414 175.069 174.700 -0.074 0.000 1.084 507 T CA -0.747 61.303 62.100 -0.084 0.000 1.008 507 T CB 1.898 70.750 68.868 -0.026 0.000 1.170 507 T HN 0.261 nan 8.240 nan 0.000 0.509 508 N N 1.424 120.091 118.700 -0.055 0.000 1.192 508 N HA -0.260 4.476 4.740 -0.007 0.000 0.127 508 N C 1.024 176.495 175.510 -0.065 0.000 0.811 508 N CA 1.672 54.698 53.050 -0.040 0.000 0.897 508 N CB -1.422 37.057 38.487 -0.013 0.000 1.110 508 N HN 0.894 nan 8.380 nan 0.000 0.573 509 N N 1.098 119.768 118.700 -0.050 0.000 2.244 509 N HA -0.013 4.723 4.740 -0.007 0.000 0.183 509 N C 1.049 176.483 175.510 -0.127 0.000 1.016 509 N CA 1.032 54.035 53.050 -0.079 0.000 0.866 509 N CB -0.203 38.261 38.487 -0.038 0.000 0.980 509 N HN 0.369 nan 8.380 nan 0.000 0.430 510 N N 1.107 119.748 118.700 -0.098 0.000 2.061 510 N HA -0.183 4.553 4.740 -0.007 0.000 0.193 510 N C 1.612 177.021 175.510 -0.168 0.000 1.030 510 N CA 0.936 53.934 53.050 -0.086 0.000 0.856 510 N CB -0.244 38.210 38.487 -0.055 0.000 1.023 510 N HN 0.296 nan 8.380 nan 0.000 0.424 511 R N 0.595 120.966 120.500 -0.214 0.000 2.066 511 R HA 0.016 4.352 4.340 -0.007 0.000 0.232 511 R C 2.069 178.245 176.300 -0.206 0.000 1.131 511 R CA 1.248 57.201 56.100 -0.244 0.000 0.955 511 R CB -0.254 29.936 30.300 -0.184 0.000 0.851 511 R HN 0.191 nan 8.270 nan 0.000 0.432 512 A N 1.193 123.911 122.820 -0.170 0.000 1.892 512 A HA -0.227 4.089 4.320 -0.007 0.000 0.218 512 A C 2.033 179.502 177.584 -0.192 0.000 1.188 512 A CA 1.576 53.509 52.037 -0.172 0.000 0.631 512 A CB -0.748 18.138 19.000 -0.189 0.000 0.822 512 A HN 0.381 nan 8.150 nan 0.000 0.447 513 L N -0.479 120.610 121.223 -0.225 0.000 2.093 513 L HA -0.025 4.310 4.340 -0.007 0.000 0.208 513 L C 2.750 179.520 176.870 -0.166 0.000 1.085 513 L CA 2.039 56.733 54.840 -0.244 0.000 0.755 513 L CB -0.834 40.919 42.059 -0.510 0.000 0.904 513 L HN 0.377 nan 8.230 nan 0.000 0.435 514 A N -0.552 122.127 122.820 -0.234 0.000 1.917 514 A HA -0.224 4.092 4.320 -0.007 0.000 0.219 514 A C 2.263 179.637 177.584 -0.350 0.000 1.182 514 A CA 2.101 53.753 52.037 -0.641 0.000 0.633 514 A CB -0.974 17.450 19.000 -0.960 0.000 0.819 514 A HN 0.490 nan 8.150 nan 0.000 0.448 515 L N -0.508 120.589 121.223 -0.210 0.000 2.191 515 L HA -0.202 4.134 4.340 -0.007 0.000 0.212 515 L C 1.985 178.810 176.870 -0.077 0.000 1.103 515 L CA 1.185 55.958 54.840 -0.111 0.000 0.769 515 L CB -0.575 41.428 42.059 -0.093 0.000 0.908 515 L HN 0.373 nan 8.230 nan 0.000 0.438 516 N N -0.920 117.731 118.700 -0.082 0.000 2.364 516 N HA -0.114 4.622 4.740 -0.007 0.000 0.183 516 N C 0.689 176.221 175.510 0.037 0.000 1.022 516 N CA 0.463 53.476 53.050 -0.061 0.000 0.883 516 N CB -0.326 38.135 38.487 -0.043 0.000 0.965 516 N HN 0.295 nan 8.380 nan 0.000 0.438 517 C N 1.400 120.763 119.300 0.105 0.000 2.593 517 C HA 0.061 4.517 4.460 -0.007 0.000 0.409 517 C C 0.770 175.886 174.990 0.210 0.000 1.304 517 C CA -0.881 58.270 59.018 0.223 0.000 2.007 517 C CB -0.729 27.243 27.740 0.386 0.000 2.614 517 C HN 0.491 nan 8.230 nan 0.000 0.585 518 H N 4.426 123.563 119.070 0.112 0.000 3.198 518 H HA 0.346 4.898 4.556 -0.007 0.000 0.255 518 H C -0.053 175.320 175.328 0.076 0.000 1.729 518 H CA 0.748 56.836 56.048 0.066 0.000 1.495 518 H CB -0.223 29.569 29.762 0.049 0.000 1.807 518 H HN 0.808 nan 8.280 nan 0.000 0.554 519 S N 4.603 120.261 115.700 -0.070 0.000 2.604 519 S HA 0.204 4.670 4.470 -0.007 0.000 0.296 519 S C -3.004 171.601 174.600 0.008 0.000 1.097 519 S CA -1.087 57.081 58.200 -0.054 0.000 0.883 519 S CB 1.127 64.347 63.200 0.032 0.000 1.081 519 S HN 0.376 nan 8.310 nan 0.000 0.448 520 P HA 0.219 nan 4.420 nan 0.000 0.266 520 P C -0.162 177.186 177.300 0.080 0.000 1.195 520 P CA -0.383 62.727 63.100 0.016 0.000 0.768 520 P CB 0.128 31.828 31.700 0.002 0.000 0.838 521 I N 2.966 123.581 120.570 0.075 0.000 2.845 521 I HA 0.025 4.191 4.170 -0.007 0.000 0.296 521 I C 0.135 176.324 176.117 0.121 0.000 1.216 521 I CA 0.660 62.028 61.300 0.112 0.000 1.438 521 I CB -0.510 37.502 38.000 0.020 0.000 1.342 521 I HN 0.296 nan 8.210 nan 0.000 0.577 522 N N 5.326 124.144 118.700 0.196 0.000 2.478 522 N HA 0.143 4.879 4.740 -0.007 0.000 0.291 522 N C 0.304 175.932 175.510 0.197 0.000 1.090 522 N CA -0.379 52.759 53.050 0.148 0.000 0.911 522 N CB 1.440 39.990 38.487 0.103 0.000 1.546 522 N HN 0.539 nan 8.380 nan 0.000 0.500 523 E N 2.083 122.378 120.200 0.159 0.000 2.219 523 E HA -0.084 4.261 4.350 -0.007 0.000 0.198 523 E C 0.409 177.248 176.600 0.399 0.000 0.998 523 E CA 1.581 58.115 56.400 0.223 0.000 0.818 523 E CB 0.243 30.039 29.700 0.160 0.000 0.741 523 E HN 0.564 nan 8.360 nan 0.000 0.477 524 K N -1.111 119.462 120.400 0.288 0.000 2.374 524 K HA 0.312 4.628 4.320 -0.007 0.000 0.196 524 K C 0.226 176.981 176.600 0.258 0.000 1.023 524 K CA 0.342 56.782 56.287 0.256 0.000 1.103 524 K CB 1.015 33.586 32.500 0.118 0.000 0.848 524 K HN 0.175 nan 8.250 nan 0.000 0.528 525 G N 0.430 109.399 108.800 0.282 0.000 2.612 525 G HA2 0.213 4.169 3.960 -0.007 0.000 0.686 525 G HA3 0.213 4.169 3.960 -0.007 0.000 0.686 525 G C -1.349 173.359 174.900 -0.319 0.000 1.274 525 G CA -0.713 44.362 45.100 -0.041 0.000 0.849 525 G HN 0.294 nan 8.290 nan 0.000 0.595 526 A N -0.066 122.309 122.820 -0.741 0.000 2.612 526 A HA 0.968 5.284 4.320 -0.007 0.000 0.293 526 A C -0.493 176.901 177.584 -0.317 0.000 1.075 526 A CA 0.417 52.196 52.037 -0.430 0.000 0.680 526 A CB 1.679 20.509 19.000 -0.284 0.000 1.279 526 A HN 2.066 nan 8.150 nan 0.000 0.411 527 E N 0.481 120.612 120.200 -0.114 0.000 2.317 527 E HA 0.742 5.088 4.350 -0.007 0.000 0.270 527 E C -0.371 176.263 176.600 0.055 0.000 0.885 527 E CA -0.813 55.579 56.400 -0.013 0.000 0.760 527 E CB 2.132 31.815 29.700 -0.028 0.000 1.227 527 E HN 1.176 nan 8.360 nan 0.000 0.434 528 A N 2.658 125.558 122.820 0.134 0.000 2.362 528 A HA 0.191 4.507 4.320 -0.007 0.000 0.276 528 A C 1.041 178.740 177.584 0.190 0.000 1.153 528 A CA -0.500 51.652 52.037 0.193 0.000 0.813 528 A CB 0.395 19.574 19.000 0.299 0.000 1.081 528 A HN 0.830 nan 8.150 nan 0.000 0.507 529 E N 2.348 122.647 120.200 0.165 0.000 2.005 529 E HA -0.187 4.158 4.350 -0.007 0.000 0.198 529 E C -0.006 176.712 176.600 0.195 0.000 1.010 529 E CA 1.644 58.138 56.400 0.156 0.000 0.825 529 E CB -0.523 29.243 29.700 0.111 0.000 0.769 529 E HN 0.543 nan 8.360 nan 0.000 0.456 530 D N 1.444 121.951 120.400 0.179 0.000 2.563 530 D HA 0.015 4.651 4.640 -0.007 0.000 0.222 530 D C 1.043 177.338 176.300 -0.009 0.000 1.145 530 D CA -0.408 53.599 54.000 0.011 0.000 1.001 530 D CB -0.293 40.446 40.800 -0.100 0.000 1.049 530 D HN 0.392 nan 8.370 nan 0.000 0.515 531 W N 3.005 124.315 121.300 0.017 0.000 2.325 531 W HA -0.178 4.477 4.660 -0.008 0.000 0.299 531 W C 1.129 177.629 176.519 -0.032 0.000 1.215 531 W CA 0.126 57.485 57.345 0.022 0.000 1.244 531 W CB -0.782 28.695 29.460 0.029 0.000 1.140 531 W HN 0.215 nan 8.180 nan 0.000 0.523 532 R N 0.875 120.850 120.500 -0.875 0.000 2.152 532 R HA -0.131 4.205 4.340 -0.007 0.000 0.232 532 R C 2.364 178.408 176.300 -0.427 0.000 1.117 532 R CA 1.858 57.451 56.100 -0.845 0.000 0.981 532 R CB -0.392 29.313 30.300 -0.991 0.000 0.870 532 R HN 0.371 nan 8.270 nan 0.000 0.451 533 Q N -0.282 119.258 119.800 -0.435 0.000 2.444 533 Q HA 0.067 4.403 4.340 -0.007 0.000 0.206 533 Q C 0.742 176.512 176.000 -0.383 0.000 0.948 533 Q CA 0.189 55.702 55.803 -0.485 0.000 0.946 533 Q CB 0.621 28.882 28.738 -0.795 0.000 1.027 533 Q HN 0.278 nan 8.270 nan 0.000 0.513 534 G N 0.933 109.634 108.800 -0.165 0.000 2.616 534 G HA2 0.133 4.089 3.960 -0.007 0.000 0.268 534 G HA3 0.133 4.089 3.960 -0.007 0.000 0.268 534 G C -0.407 174.446 174.900 -0.079 0.000 1.213 534 G CA -0.630 44.466 45.100 -0.006 0.000 0.926 534 G HN 0.017 nan 8.290 nan 0.000 0.523 535 K N 1.534 121.854 120.400 -0.134 0.000 2.350 535 K HA 0.178 4.494 4.320 -0.007 0.000 0.279 535 K C -2.195 174.334 176.600 -0.118 0.000 1.027 535 K CA -1.147 54.968 56.287 -0.287 0.000 0.969 535 K CB 1.195 33.299 32.500 -0.660 0.000 0.954 535 K HN 0.296 nan 8.250 nan 0.000 0.474 536 P HA 0.069 nan 4.420 nan 0.000 0.271 536 P C -0.636 176.783 177.300 0.199 0.000 1.218 536 P CA -0.284 62.878 63.100 0.102 0.000 0.780 536 P CB 0.770 32.541 31.700 0.118 0.000 0.901 537 V N 4.106 124.153 119.914 0.222 0.000 2.483 537 V HA 0.315 4.431 4.120 -0.007 0.000 0.297 537 V C 0.645 176.924 176.094 0.307 0.000 1.027 537 V CA -0.798 61.644 62.300 0.236 0.000 0.855 537 V CB 1.613 33.527 31.823 0.151 0.000 0.995 537 V HN 0.452 nan 8.190 nan 0.000 0.424 538 R N 2.954 123.653 120.500 0.332 0.000 2.347 538 R HA 0.516 4.852 4.340 -0.007 0.000 0.304 538 R C -0.852 175.665 176.300 0.361 0.000 1.072 538 R CA -0.285 56.093 56.100 0.463 0.000 0.980 538 R CB 1.192 31.758 30.300 0.443 0.000 0.986 538 R HN 0.492 nan 8.270 nan 0.000 0.448 539 V N 4.412 124.547 119.914 0.368 0.000 2.459 539 V HA 0.302 4.418 4.120 -0.007 0.000 0.295 539 V C -0.051 176.151 176.094 0.181 0.000 1.029 539 V CA -0.741 61.646 62.300 0.145 0.000 0.874 539 V CB 1.945 33.741 31.823 -0.044 0.000 0.985 539 V HN 0.441 nan 8.190 nan 0.000 0.438 540 V N 5.807 125.762 119.914 0.069 0.000 2.513 540 V HA 0.547 4.663 4.120 -0.007 0.000 0.299 540 V C 0.040 176.132 176.094 -0.003 0.000 1.035 540 V CA -0.791 61.579 62.300 0.116 0.000 0.889 540 V CB 1.995 33.867 31.823 0.082 0.000 0.988 540 V HN 0.782 nan 8.190 nan 0.000 0.440 541 R N 3.367 123.896 120.500 0.050 0.000 2.393 541 R HA 0.439 4.775 4.340 -0.007 0.000 0.310 541 R C -0.511 175.815 176.300 0.044 0.000 0.968 541 R CA -0.528 55.575 56.100 0.006 0.000 0.867 541 R CB 1.568 31.879 30.300 0.017 0.000 1.124 541 R HN 0.766 nan 8.270 nan 0.000 0.450 542 N N 2.797 121.506 118.700 0.015 0.000 2.362 542 N HA 0.094 4.830 4.740 -0.007 0.000 0.299 542 N C 0.746 176.262 175.510 0.010 0.000 1.170 542 N CA -0.442 52.622 53.050 0.023 0.000 0.825 542 N CB 1.579 40.077 38.487 0.018 0.000 1.299 542 N HN 0.495 nan 8.380 nan 0.000 0.502 543 M N 1.796 121.398 119.600 0.005 0.000 2.254 543 M HA 0.121 4.597 4.480 -0.007 0.000 0.265 543 M C 1.172 177.467 176.300 -0.007 0.000 1.066 543 M CA 1.324 56.621 55.300 -0.005 0.000 1.123 543 M CB -0.332 32.259 32.600 -0.014 0.000 1.388 543 M HN 0.295 nan 8.290 nan 0.000 0.425 544 K N 1.143 121.544 120.400 0.001 0.000 2.360 544 K HA -0.001 4.315 4.320 -0.007 0.000 0.201 544 K C 2.027 178.632 176.600 0.008 0.000 1.046 544 K CA 1.338 57.628 56.287 0.005 0.000 0.940 544 K CB -1.017 31.493 32.500 0.016 0.000 0.748 544 K HN 0.688 nan 8.250 nan 0.000 0.465 545 G N 0.994 109.796 108.800 0.004 0.000 2.509 545 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.218 545 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.218 545 G C 1.472 176.372 174.900 -0.000 0.000 1.124 545 G CA 0.711 45.815 45.100 0.006 0.000 0.776 545 G HN 0.413 nan 8.290 nan 0.000 0.547 546 G N 0.183 108.970 108.800 -0.022 0.000 2.744 546 G HA2 -0.017 3.938 3.960 -0.007 0.000 0.211 546 G HA3 -0.017 3.938 3.960 -0.007 0.000 0.211 546 G C 1.645 176.496 174.900 -0.082 0.000 1.143 546 G CA 0.668 45.740 45.100 -0.047 0.000 0.788 546 G HN 0.359 nan 8.290 nan 0.000 0.534 547 K N 0.203 120.547 120.400 -0.093 0.000 2.097 547 K HA -0.038 4.278 4.320 -0.007 0.000 0.206 547 K C 1.780 178.145 176.600 -0.391 0.000 1.049 547 K CA 1.257 57.412 56.287 -0.221 0.000 0.933 547 K CB -0.220 32.160 32.500 -0.201 0.000 0.717 547 K HN 0.514 nan 8.250 nan 0.000 0.442 548 H N -2.513 116.541 119.070 -0.027 0.000 2.855 548 H HA 0.293 4.845 4.556 -0.007 0.000 0.259 548 H C -0.264 175.041 175.328 -0.039 0.000 0.972 548 H CA 0.106 56.137 56.048 -0.028 0.000 1.213 548 H CB 0.891 30.645 29.762 -0.013 0.000 1.451 548 H HN -0.056 nan 8.280 nan 0.000 0.484 549 S N 1.071 116.801 115.700 0.049 0.000 2.489 549 S HA 0.119 4.585 4.470 -0.007 0.000 0.291 549 S C 0.983 175.521 174.600 -0.103 0.000 1.151 549 S CA -0.868 57.334 58.200 0.003 0.000 1.082 549 S CB 0.762 63.983 63.200 0.035 0.000 1.019 549 S HN 0.509 nan 8.310 nan 0.000 0.492 550 K N 3.220 123.472 120.400 -0.246 0.000 2.487 550 K HA 0.021 4.337 4.320 -0.007 0.000 0.192 550 K C 0.023 176.323 176.600 -0.500 0.000 1.027 550 K CA 0.737 56.805 56.287 -0.365 0.000 1.054 550 K CB -0.199 32.033 32.500 -0.446 0.000 0.824 550 K HN 0.697 nan 8.250 nan 0.000 0.510 551 Y N 1.349 121.455 120.300 -0.323 0.000 2.478 551 Y HA 0.291 4.837 4.550 -0.007 0.000 0.261 551 Y C 1.181 176.926 175.900 -0.259 0.000 1.127 551 Y CA -0.360 57.435 58.100 -0.508 0.000 1.288 551 Y CB 0.251 38.204 38.460 -0.846 0.000 1.084 551 Y HN 0.105 nan 8.280 nan 0.000 0.530 552 A N 2.687 125.483 122.820 -0.039 0.000 2.407 552 A HA 0.314 4.630 4.320 -0.007 0.000 0.248 552 A C -2.126 175.466 177.584 0.013 0.000 1.082 552 A CA -1.288 50.745 52.037 -0.007 0.000 0.785 552 A CB -0.396 18.591 19.000 -0.020 0.000 1.020 552 A HN 0.009 nan 8.150 nan 0.000 0.489 553 P HA 0.227 nan 4.420 nan 0.000 0.274 553 P C 0.732 178.038 177.300 0.009 0.000 1.231 553 P CA 0.365 63.489 63.100 0.039 0.000 0.790 553 P CB 1.148 32.875 31.700 0.045 0.000 0.951 554 A N 2.169 124.992 122.820 0.005 0.000 1.908 554 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 554 A C 1.056 178.632 177.584 -0.013 0.000 1.181 554 A CA 1.478 53.511 52.037 -0.006 0.000 0.627 554 A CB -0.614 18.386 19.000 -0.002 0.000 0.818 554 A HN 0.717 nan 8.150 nan 0.000 0.445 555 E N -2.504 117.684 120.200 -0.020 0.000 2.266 555 E HA 0.460 4.806 4.350 -0.007 0.000 0.268 555 E C 0.585 177.145 176.600 -0.067 0.000 0.879 555 E CA -0.134 56.239 56.400 -0.044 0.000 0.762 555 E CB 1.523 31.199 29.700 -0.040 0.000 1.199 555 E HN 0.696 nan 8.360 nan 0.000 0.422 556 G N 3.766 112.508 108.800 -0.097 0.000 2.582 556 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.288 556 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.288 556 G C -0.347 174.549 174.900 -0.006 0.000 1.247 556 G CA 0.069 45.108 45.100 -0.102 0.000 0.972 556 G HN 0.670 nan 8.290 nan 0.000 0.557 557 N N 0.422 119.160 118.700 0.064 0.000 2.335 557 N HA 0.631 5.367 4.740 -0.007 0.000 0.304 557 N C -0.300 175.343 175.510 0.221 0.000 1.135 557 N CA -0.597 52.557 53.050 0.172 0.000 0.817 557 N CB 2.319 40.966 38.487 0.266 0.000 1.294 557 N HN 0.730 nan 8.380 nan 0.000 0.497 558 R N 1.213 121.856 120.500 0.239 0.000 2.564 558 R HA 0.184 4.520 4.340 -0.007 0.000 0.284 558 R C -1.629 174.866 176.300 0.324 0.000 1.031 558 R CA -0.648 55.571 56.100 0.197 0.000 0.904 558 R CB 1.432 31.806 30.300 0.123 0.000 1.199 558 R HN 0.543 nan 8.270 nan 0.000 0.443 559 Y N 3.957 124.385 120.300 0.214 0.000 2.404 559 Y HA 0.189 4.737 4.550 -0.004 0.000 0.344 559 Y C -0.242 175.762 175.900 0.173 0.000 0.995 559 Y CA -0.123 58.131 58.100 0.256 0.000 1.201 559 Y CB 1.057 39.702 38.460 0.308 0.000 1.151 559 Y HN 0.663 nan 8.280 nan 0.000 0.517 560 D N 3.703 123.994 120.400 -0.181 0.000 2.398 560 D HA 0.311 4.946 4.640 -0.007 0.000 0.210 560 D C 0.945 177.062 176.300 -0.304 0.000 1.094 560 D CA 1.100 55.020 54.000 -0.133 0.000 0.839 560 D CB 0.520 41.441 40.800 0.202 0.000 0.963 560 D HN 0.874 nan 8.370 nan 0.000 0.506 561 G N 0.596 108.885 108.800 -0.851 0.000 2.483 561 G HA2 -0.150 3.805 3.960 -0.007 0.000 0.521 561 G HA3 -0.150 3.805 3.960 -0.007 0.000 0.521 561 G C -0.984 173.946 174.900 0.051 0.000 1.278 561 G CA -0.961 43.770 45.100 -0.615 0.000 0.965 561 G HN -0.003 nan 8.290 nan 0.000 0.504 562 I N 1.274 121.909 120.570 0.107 0.000 2.396 562 I HA 0.441 4.607 4.170 -0.007 0.000 0.289 562 I C 0.358 176.564 176.117 0.148 0.000 1.056 562 I CA -0.169 61.263 61.300 0.220 0.000 1.365 562 I CB -0.314 37.780 38.000 0.156 0.000 1.407 562 I HN 0.475 nan 8.210 nan 0.000 0.509 563 Y N 5.358 125.756 120.300 0.165 0.000 2.650 563 Y HA 0.577 5.123 4.550 -0.007 0.000 0.331 563 Y C 0.200 176.193 175.900 0.156 0.000 1.082 563 Y CA -0.915 57.285 58.100 0.167 0.000 1.171 563 Y CB 1.945 40.499 38.460 0.157 0.000 1.326 563 Y HN 0.365 nan 8.280 nan 0.000 0.513 564 K N 0.044 120.650 120.400 0.344 0.000 2.502 564 K HA 0.505 4.820 4.320 -0.007 0.000 0.257 564 K C -1.828 174.907 176.600 0.225 0.000 0.938 564 K CA -0.865 55.591 56.287 0.282 0.000 0.819 564 K CB 2.491 35.214 32.500 0.371 0.000 1.333 564 K HN 0.254 nan 8.250 nan 0.000 0.434 565 V N 3.564 123.595 119.914 0.194 0.000 2.387 565 V HA 0.003 4.119 4.120 -0.007 0.000 0.260 565 V C 1.050 177.284 176.094 0.234 0.000 1.054 565 V CA -0.054 62.363 62.300 0.195 0.000 0.967 565 V CB 0.744 32.696 31.823 0.215 0.000 1.036 565 V HN 0.668 nan 8.190 nan 0.000 0.481 566 V N 4.183 124.187 119.914 0.150 0.000 2.488 566 V HA 0.045 4.161 4.120 -0.007 0.000 0.246 566 V C 0.784 176.967 176.094 0.149 0.000 1.046 566 V CA 1.528 63.886 62.300 0.096 0.000 1.053 566 V CB -0.259 31.463 31.823 -0.168 0.000 0.679 566 V HN 0.921 nan 8.190 nan 0.000 0.458 567 K N -0.347 120.182 120.400 0.215 0.000 2.587 567 K HA 0.452 4.768 4.320 -0.007 0.000 0.276 567 K C -1.918 174.942 176.600 0.433 0.000 0.956 567 K CA -0.798 55.633 56.287 0.240 0.000 0.857 567 K CB 2.068 34.643 32.500 0.125 0.000 1.431 567 K HN 0.163 nan 8.250 nan 0.000 0.420 568 Y N -0.502 119.972 120.300 0.290 0.000 2.544 568 Y HA 0.837 5.383 4.550 -0.006 0.000 0.342 568 Y C -1.608 174.543 175.900 0.418 0.000 1.062 568 Y CA -1.019 57.193 58.100 0.186 0.000 1.023 568 Y CB 1.188 39.555 38.460 -0.154 0.000 1.308 568 Y HN 0.809 nan 8.280 nan 0.000 0.457 569 W N 1.840 123.191 121.300 0.085 0.000 3.153 569 W HA 0.857 5.513 4.660 -0.006 0.000 0.316 569 W C -3.615 172.713 176.519 -0.318 0.000 1.255 569 W CA -2.197 55.126 57.345 -0.036 0.000 1.192 569 W CB 1.344 30.732 29.460 -0.121 0.000 1.400 569 W HN 0.465 nan 8.180 nan 0.000 0.568 570 P HA 0.448 nan 4.420 nan 0.000 0.298 570 P C -1.327 175.729 177.300 -0.406 0.000 1.314 570 P CA -0.128 62.357 63.100 -1.026 0.000 0.854 570 P CB 2.279 33.184 31.700 -1.324 0.000 1.019 571 E N 1.034 121.021 120.200 -0.356 0.000 2.429 571 E HA 0.447 4.793 4.350 -0.007 0.000 0.280 571 E C -0.971 175.553 176.600 -0.126 0.000 1.068 571 E CA -1.248 55.075 56.400 -0.128 0.000 0.837 571 E CB 0.915 30.651 29.700 0.059 0.000 1.357 571 E HN 0.163 nan 8.360 nan 0.000 0.455 572 R N 0.547 121.008 120.500 -0.066 0.000 2.590 572 R HA 0.362 4.698 4.340 -0.007 0.000 0.274 572 R C 0.563 176.840 176.300 -0.039 0.000 1.061 572 R CA 0.455 56.523 56.100 -0.054 0.000 1.081 572 R CB 0.581 30.846 30.300 -0.059 0.000 0.984 572 R HN 0.617 nan 8.270 nan 0.000 0.448 573 G N 1.063 109.850 108.800 -0.022 0.000 2.563 573 G HA2 0.038 3.994 3.960 -0.007 0.000 0.283 573 G HA3 0.038 3.994 3.960 -0.007 0.000 0.283 573 G C 0.287 175.177 174.900 -0.017 0.000 1.309 573 G CA -0.594 44.503 45.100 -0.005 0.000 1.022 573 G HN 0.562 nan 8.290 nan 0.000 0.501 574 K N -0.475 119.919 120.400 -0.009 0.000 2.152 574 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 574 K C 2.772 179.351 176.600 -0.035 0.000 1.048 574 K CA 1.709 57.983 56.287 -0.022 0.000 0.933 574 K CB -0.095 32.394 32.500 -0.019 0.000 0.721 574 K HN 0.470 nan 8.250 nan 0.000 0.447 575 S N -0.797 114.895 115.700 -0.013 0.000 2.481 575 S HA 0.019 4.485 4.470 -0.007 0.000 0.231 575 S C 1.611 176.102 174.600 -0.181 0.000 0.996 575 S CA 0.803 58.993 58.200 -0.016 0.000 0.942 575 S CB 0.103 63.383 63.200 0.132 0.000 0.768 575 S HN 0.489 nan 8.310 nan 0.000 0.520 576 G N 0.106 108.783 108.800 -0.204 0.000 2.254 576 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.225 576 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.225 576 G C -0.065 174.595 174.900 -0.400 0.000 1.003 576 G CA -0.061 44.829 45.100 -0.351 0.000 0.622 576 G HN 0.472 nan 8.290 nan 0.000 0.507 577 F N 1.177 121.117 119.950 -0.016 0.000 2.370 577 F HA 0.670 5.193 4.527 -0.007 0.000 0.324 577 F C 1.014 176.793 175.800 -0.035 0.000 1.116 577 F CA -0.943 57.047 58.000 -0.017 0.000 1.123 577 F CB 0.897 39.896 39.000 -0.002 0.000 1.238 577 F HN 0.146 nan 8.300 nan 0.000 0.536 578 L N 3.539 124.857 121.223 0.158 0.000 2.490 578 L HA 0.417 4.753 4.340 -0.007 0.000 0.274 578 L C -0.636 176.226 176.870 -0.015 0.000 1.201 578 L CA -0.444 54.391 54.840 -0.008 0.000 0.869 578 L CB 0.364 42.389 42.059 -0.057 0.000 1.123 578 L HN 0.536 nan 8.230 nan 0.000 0.484 579 V N 1.237 121.079 119.914 -0.119 0.000 2.914 579 V HA 0.500 4.616 4.120 -0.007 0.000 0.314 579 V C -1.097 174.824 176.094 -0.289 0.000 1.084 579 V CA -0.985 61.267 62.300 -0.079 0.000 0.963 579 V CB 1.569 33.381 31.823 -0.019 0.000 1.025 579 V HN 0.825 nan 8.190 nan 0.000 0.432 580 W N 2.213 123.474 121.300 -0.065 0.000 2.338 580 W HA 0.696 5.352 4.660 -0.007 0.000 0.307 580 W C 0.610 176.948 176.519 -0.301 0.000 1.167 580 W CA -0.277 56.955 57.345 -0.188 0.000 1.208 580 W CB 1.230 30.666 29.460 -0.040 0.000 1.228 580 W HN 0.466 nan 8.180 nan 0.000 0.499 581 R N 3.369 123.533 120.500 -0.560 0.000 2.514 581 R HA 0.456 4.792 4.340 -0.007 0.000 0.301 581 R C -1.608 174.232 176.300 -0.765 0.000 0.962 581 R CA -1.190 54.476 56.100 -0.724 0.000 0.882 581 R CB 1.739 31.242 30.300 -1.328 0.000 1.143 581 R HN 0.471 nan 8.270 nan 0.000 0.452 582 Y N 2.159 122.375 120.300 -0.140 0.000 2.326 582 Y HA 0.257 4.804 4.550 -0.005 0.000 0.329 582 Y C -0.266 175.687 175.900 0.089 0.000 0.973 582 Y CA -1.051 57.093 58.100 0.074 0.000 1.162 582 Y CB 1.629 40.159 38.460 0.116 0.000 1.147 582 Y HN 0.361 nan 8.280 nan 0.000 0.456 583 L N 5.152 126.561 121.223 0.311 0.000 2.313 583 L HA 0.453 4.789 4.340 -0.007 0.000 0.282 583 L C -1.275 175.596 176.870 0.001 0.000 1.092 583 L CA -0.062 54.884 54.840 0.175 0.000 0.831 583 L CB 0.205 42.393 42.059 0.215 0.000 1.159 583 L HN 0.577 nan 8.230 nan 0.000 0.442 584 L N 5.611 126.675 121.223 -0.265 0.000 2.313 584 L HA 0.585 4.921 4.340 -0.007 0.000 0.283 584 L C -0.228 176.569 176.870 -0.121 0.000 1.013 584 L CA -0.359 54.283 54.840 -0.330 0.000 0.816 584 L CB 1.667 43.176 42.059 -0.916 0.000 1.236 584 L HN 0.578 nan 8.230 nan 0.000 0.419 585 R N 2.311 122.812 120.500 0.002 0.000 2.514 585 R HA 0.499 4.834 4.340 -0.007 0.000 0.301 585 R C -0.436 175.926 176.300 0.103 0.000 0.962 585 R CA -0.709 55.379 56.100 -0.020 0.000 0.882 585 R CB 1.191 31.117 30.300 -0.623 0.000 1.143 585 R HN 0.493 nan 8.270 nan 0.000 0.452 586 R N 1.910 122.312 120.500 -0.164 0.000 2.442 586 R HA 0.056 4.391 4.340 -0.007 0.000 0.291 586 R C -0.976 175.267 176.300 -0.094 0.000 1.069 586 R CA 0.305 56.005 56.100 -0.665 0.000 1.022 586 R CB 0.523 30.377 30.300 -0.743 0.000 0.976 586 R HN 0.519 nan 8.270 nan 0.000 0.443 587 D N 2.865 123.223 120.400 -0.069 0.000 2.405 587 D HA 0.205 4.841 4.640 -0.007 0.000 0.264 587 D C -1.780 174.497 176.300 -0.038 0.000 1.240 587 D CA -0.235 53.784 54.000 0.032 0.000 0.893 587 D CB 0.486 41.334 40.800 0.079 0.000 1.198 587 D HN 0.454 nan 8.370 nan 0.000 0.514 588 D N 0.404 120.763 120.400 -0.069 0.000 2.819 588 D HA 0.130 4.766 4.640 -0.007 0.000 0.232 588 D C 1.040 177.311 176.300 -0.049 0.000 1.160 588 D CA -0.334 53.630 54.000 -0.059 0.000 0.858 588 D CB 2.045 42.782 40.800 -0.107 0.000 1.610 588 D HN 0.224 nan 8.370 nan 0.000 0.481 589 T N -0.547 113.990 114.554 -0.027 0.000 3.118 589 T HA 0.082 4.428 4.350 -0.007 0.000 0.260 589 T C 0.430 175.109 174.700 -0.035 0.000 1.139 589 T CA 0.376 62.461 62.100 -0.025 0.000 1.085 589 T CB 0.320 69.182 68.868 -0.010 0.000 0.934 589 T HN 0.205 nan 8.240 nan 0.000 0.518 590 E N 2.350 122.521 120.200 -0.049 0.000 2.207 590 E HA 0.420 4.766 4.350 -0.007 0.000 0.270 590 E C -2.690 173.843 176.600 -0.112 0.000 0.927 590 E CA -2.764 53.597 56.400 -0.064 0.000 0.799 590 E CB 1.593 31.265 29.700 -0.046 0.000 1.172 590 E HN 0.186 nan 8.360 nan 0.000 0.404 591 P HA 0.011 nan 4.420 nan 0.000 0.268 591 P C -0.563 176.562 177.300 -0.293 0.000 1.208 591 P CA 0.023 63.016 63.100 -0.178 0.000 0.777 591 P CB 0.540 32.152 31.700 -0.147 0.000 0.875 592 E N 3.276 123.201 120.200 -0.458 0.000 2.414 592 E HA 0.021 4.367 4.350 -0.007 0.000 0.263 592 E C -1.464 174.649 176.600 -0.811 0.000 1.000 592 E CA -0.988 54.888 56.400 -0.873 0.000 0.914 592 E CB -0.207 28.496 29.700 -1.661 0.000 0.948 592 E HN 0.371 nan 8.360 nan 0.000 0.444 593 P HA -0.117 nan 4.420 nan 0.000 0.226 593 P C 0.317 177.540 177.300 -0.129 0.000 1.153 593 P CA 0.762 63.707 63.100 -0.258 0.000 0.777 593 P CB -0.032 31.617 31.700 -0.084 0.000 0.794 594 W N -1.544 119.791 121.300 0.058 0.000 2.905 594 W HA 0.285 4.940 4.660 -0.008 0.000 0.251 594 W C 0.389 176.942 176.519 0.057 0.000 1.305 594 W CA -0.084 57.300 57.345 0.066 0.000 1.465 594 W CB -1.724 27.806 29.460 0.117 0.000 1.122 594 W HN -0.300 nan 8.180 nan 0.000 0.659 595 T N 1.924 116.331 114.554 -0.245 0.000 2.898 595 T HA 0.066 4.412 4.350 -0.007 0.000 0.301 595 T C 1.530 176.202 174.700 -0.045 0.000 1.049 595 T CA -0.404 61.630 62.100 -0.110 0.000 1.095 595 T CB 1.005 69.713 68.868 -0.267 0.000 0.976 595 T HN -0.035 nan 8.240 nan 0.000 0.539 596 R N 1.614 122.112 120.500 -0.003 0.000 2.105 596 R HA -0.078 4.258 4.340 -0.007 0.000 0.239 596 R C 2.207 178.491 176.300 -0.027 0.000 1.135 596 R CA 1.631 57.729 56.100 -0.004 0.000 0.967 596 R CB -0.302 30.003 30.300 0.008 0.000 0.861 596 R HN 0.762 nan 8.270 nan 0.000 0.442 597 E N -1.179 118.995 120.200 -0.044 0.000 2.051 597 E HA -0.126 4.220 4.350 -0.007 0.000 0.192 597 E C 1.836 178.395 176.600 -0.068 0.000 0.991 597 E CA 1.219 57.589 56.400 -0.051 0.000 0.799 597 E CB -0.228 29.438 29.700 -0.057 0.000 0.748 597 E HN 0.461 nan 8.360 nan 0.000 0.449 598 G N 1.144 109.879 108.800 -0.109 0.000 2.418 598 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.217 598 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.217 598 G C 1.500 176.356 174.900 -0.073 0.000 1.158 598 G CA 0.843 45.870 45.100 -0.121 0.000 0.771 598 G HN 0.175 nan 8.290 nan 0.000 0.545 599 K N 0.213 120.582 120.400 -0.051 0.000 2.097 599 K HA -0.055 4.261 4.320 -0.007 0.000 0.206 599 K C 2.121 178.709 176.600 -0.020 0.000 1.049 599 K CA 1.249 57.523 56.287 -0.022 0.000 0.933 599 K CB -0.078 32.422 32.500 0.000 0.000 0.717 599 K HN 0.120 nan 8.250 nan 0.000 0.442 600 D N 0.305 120.692 120.400 -0.022 0.000 2.144 600 D HA -0.142 4.493 4.640 -0.007 0.000 0.199 600 D C 1.879 178.166 176.300 -0.021 0.000 0.984 600 D CA 1.020 55.010 54.000 -0.017 0.000 0.834 600 D CB -0.017 40.773 40.800 -0.016 0.000 0.955 600 D HN 0.133 nan 8.370 nan 0.000 0.465 601 R N 0.115 120.597 120.500 -0.029 0.000 2.073 601 R HA -0.072 4.264 4.340 -0.007 0.000 0.229 601 R C 2.071 178.356 176.300 -0.026 0.000 1.120 601 R CA 1.377 57.460 56.100 -0.028 0.000 0.967 601 R CB -0.187 30.091 30.300 -0.037 0.000 0.862 601 R HN 0.039 nan 8.270 nan 0.000 0.436 602 T N 0.572 115.107 114.554 -0.032 0.000 2.665 602 T HA -0.221 4.125 4.350 -0.007 0.000 0.268 602 T C 1.762 176.446 174.700 -0.026 0.000 1.035 602 T CA 1.713 63.793 62.100 -0.033 0.000 1.151 602 T CB -0.232 68.616 68.868 -0.034 0.000 0.862 602 T HN 0.312 nan 8.240 nan 0.000 0.438 603 R N 0.503 120.992 120.500 -0.019 0.000 2.066 603 R HA -0.057 4.279 4.340 -0.007 0.000 0.232 603 R C 2.640 178.933 176.300 -0.012 0.000 1.131 603 R CA 1.182 57.274 56.100 -0.013 0.000 0.955 603 R CB -0.234 30.061 30.300 -0.009 0.000 0.851 603 R HN 0.331 nan 8.270 nan 0.000 0.432 604 Q N 0.677 120.469 119.800 -0.012 0.000 2.226 604 Q HA -0.143 4.193 4.340 -0.007 0.000 0.204 604 Q C 1.635 177.629 176.000 -0.009 0.000 0.975 604 Q CA 1.285 57.082 55.803 -0.010 0.000 0.866 604 Q CB 0.114 28.846 28.738 -0.010 0.000 0.915 604 Q HN 0.439 nan 8.270 nan 0.000 0.440 605 L N -1.029 120.187 121.223 -0.012 0.000 2.592 605 L HA 0.197 4.532 4.340 -0.007 0.000 0.227 605 L C 1.172 178.033 176.870 -0.015 0.000 1.127 605 L CA 0.416 55.249 54.840 -0.012 0.000 0.884 605 L CB 0.162 42.213 42.059 -0.013 0.000 1.065 605 L HN 0.342 nan 8.230 nan 0.000 0.457 606 G N 1.043 109.833 108.800 -0.016 0.000 2.176 606 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.252 606 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.252 606 G C 0.218 175.102 174.900 -0.026 0.000 1.024 606 G CA -0.198 44.892 45.100 -0.015 0.000 0.755 606 G HN 0.236 nan 8.290 nan 0.000 0.507 607 L N 1.191 122.390 121.223 -0.040 0.000 2.455 607 L HA 0.525 4.861 4.340 -0.007 0.000 0.272 607 L C 1.092 177.924 176.870 -0.063 0.000 1.174 607 L CA 0.703 55.502 54.840 -0.069 0.000 0.869 607 L CB 0.627 42.633 42.059 -0.088 0.000 1.130 607 L HN 0.477 nan 8.230 nan 0.000 0.474 608 T N 0.473 114.981 114.554 -0.076 0.000 2.883 608 T HA 0.454 4.800 4.350 -0.007 0.000 0.301 608 T C -0.389 174.252 174.700 -0.098 0.000 1.158 608 T CA -1.055 61.015 62.100 -0.050 0.000 1.007 608 T CB 1.641 70.512 68.868 0.004 0.000 1.186 608 T HN 0.399 nan 8.240 nan 0.000 0.499 609 M N 3.089 122.635 119.600 -0.090 0.000 2.286 609 M HA 0.120 4.596 4.480 -0.007 0.000 0.365 609 M C -0.138 176.040 176.300 -0.203 0.000 1.443 609 M CA 0.502 55.670 55.300 -0.219 0.000 0.951 609 M CB -0.007 32.419 32.600 -0.291 0.000 1.961 609 M HN 0.532 nan 8.290 nan 0.000 0.468 610 Q N 5.525 125.173 119.800 -0.254 0.000 2.331 610 Q HA 0.254 4.589 4.340 -0.007 0.000 0.257 610 Q C -1.405 174.543 176.000 -0.086 0.000 0.957 610 Q CA -0.148 55.614 55.803 -0.069 0.000 0.923 610 Q CB 0.519 29.264 28.738 0.011 0.000 1.212 610 Q HN 0.682 nan 8.270 nan 0.000 0.443 611 Y N 1.618 121.980 120.300 0.104 0.000 2.432 611 Y HA 0.335 4.878 4.550 -0.012 0.000 0.322 611 Y C -1.659 174.353 175.900 0.185 0.000 1.246 611 Y CA -2.227 55.961 58.100 0.146 0.000 1.268 611 Y CB 0.265 38.787 38.460 0.103 0.000 1.276 611 Y HN 0.473 nan 8.280 nan 0.000 0.499 612 P HA -0.012 nan 4.420 nan 0.000 0.267 612 P C -0.357 177.058 177.300 0.192 0.000 1.200 612 P CA 0.021 63.282 63.100 0.269 0.000 0.772 612 P CB 0.596 32.443 31.700 0.244 0.000 0.855 613 E N 0.000 120.280 120.200 0.133 0.000 2.725 613 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 613 E CA 0.000 56.456 56.400 0.093 0.000 0.976 613 E CB 0.000 29.741 29.700 0.069 0.000 0.812 613 E HN 0.000 nan 8.360 nan 0.000 0.440