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 2nqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVTDNSTGN HDGYDYEFWK DSGGSGTMIL NSGGTFSASW SSVSNILFRK DATA SEQUENCE GKKFNETQTH QQVGNMSISY GANFQPSGNA YLCVYGWTVS PLVEYYIVDS DATA SEQUENCE WGNWRPPGAT PKGTITVDGG TYDIYETDRT NQPSIKGVAT FSQYWSTRRS DATA SEQUENCE KRTSGTISVS NHFRAWESLG MNMGDMYEVA LTVEGYQSSG SANVYSNTLR DATA SEQUENCE INGNPL 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.504 176.600 -0.161 0.000 1.382 1 E CA 0.000 56.301 56.400 -0.164 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 2 I N 1.861 122.376 120.570 -0.093 0.000 2.353 2 I HA 0.458 4.629 4.170 0.002 0.000 0.293 2 I C -0.433 175.636 176.117 -0.080 0.000 0.992 2 I CA -0.709 60.555 61.300 -0.059 0.000 1.268 2 I CB 1.438 39.423 38.000 -0.024 0.000 1.387 2 I HN 0.037 nan 8.210 nan 0.000 0.478 3 V N 4.391 124.268 119.914 -0.063 0.000 2.525 3 V HA 0.366 4.487 4.120 0.002 0.000 0.299 3 V C 0.385 176.320 176.094 -0.265 0.000 1.034 3 V CA -0.437 61.770 62.300 -0.154 0.000 0.863 3 V CB 1.601 33.367 31.823 -0.095 0.000 0.999 3 V HN 0.900 nan 8.190 nan 0.000 0.423 4 T N -1.456 112.804 114.554 -0.489 0.000 3.144 4 T HA 0.314 4.665 4.350 0.002 0.000 0.290 4 T C -0.209 174.002 174.700 -0.816 0.000 0.966 4 T CA -0.043 61.768 62.100 -0.482 0.000 0.907 4 T CB 0.293 69.085 68.868 -0.128 0.000 1.152 4 T HN 0.561 nan 8.240 nan 0.000 0.532 5 D N 0.705 120.454 120.400 -1.083 0.000 2.570 5 D HA 0.393 5.034 4.640 0.002 0.000 0.244 5 D C -1.139 174.830 176.300 -0.553 0.000 1.178 5 D CA -0.605 53.007 54.000 -0.647 0.000 0.881 5 D CB 1.452 42.085 40.800 -0.278 0.000 1.453 5 D HN -0.131 nan 8.370 nan 0.000 0.447 6 N N 0.816 119.459 118.700 -0.095 0.000 2.365 6 N HA 0.266 5.007 4.740 0.002 0.000 0.265 6 N C -0.997 174.558 175.510 0.075 0.000 1.288 6 N CA 0.456 53.579 53.050 0.123 0.000 0.869 6 N CB 0.448 38.968 38.487 0.055 0.000 1.071 6 N HN 0.255 nan 8.380 nan 0.000 0.480 7 S N 0.784 116.581 115.700 0.163 0.000 2.542 7 S HA 0.534 5.005 4.470 0.002 0.000 0.276 7 S C -1.275 173.359 174.600 0.057 0.000 1.148 7 S CA -0.670 57.599 58.200 0.114 0.000 0.886 7 S CB 0.985 64.270 63.200 0.141 0.000 1.109 7 S HN 0.360 nan 8.310 nan 0.000 0.458 8 T N 2.635 117.126 114.554 -0.105 0.000 2.848 8 T HA 0.849 5.200 4.350 0.002 0.000 0.285 8 T C 0.085 174.490 174.700 -0.492 0.000 0.995 8 T CA -0.068 61.838 62.100 -0.324 0.000 0.970 8 T CB 1.416 70.189 68.868 -0.159 0.000 0.976 8 T HN 1.096 nan 8.240 nan 0.000 0.441 9 G N 2.024 110.266 108.800 -0.929 0.000 2.489 9 G HA2 0.424 4.385 3.960 0.002 0.000 0.305 9 G HA3 0.424 4.385 3.960 0.002 0.000 0.305 9 G C -1.889 172.789 174.900 -0.371 0.000 1.311 9 G CA -0.659 44.126 45.100 -0.526 0.000 0.813 9 G HN 0.619 nan 8.290 nan 0.000 0.480 10 N N 0.105 118.827 118.700 0.037 0.000 2.407 10 N HA 0.326 5.067 4.740 0.002 0.000 0.277 10 N C -1.504 174.223 175.510 0.362 0.000 0.995 10 N CA -0.360 52.788 53.050 0.165 0.000 0.903 10 N CB 1.325 39.844 38.487 0.054 0.000 1.218 10 N HN 0.599 nan 8.380 nan 0.000 0.487 11 H N 3.443 122.719 119.070 0.342 0.000 2.589 11 H HA 0.140 4.696 4.556 0.001 0.000 0.335 11 H C -0.722 174.735 175.328 0.215 0.000 1.019 11 H CA -0.042 56.152 56.048 0.243 0.000 1.213 11 H CB 0.841 30.700 29.762 0.162 0.000 1.472 11 H HN 0.624 nan 8.280 nan 0.000 0.508 12 D N 3.778 123.986 120.400 -0.320 0.000 2.751 12 D HA -0.181 4.460 4.640 0.002 0.000 0.233 12 D C 1.250 177.609 176.300 0.098 0.000 1.149 12 D CA 2.039 55.932 54.000 -0.178 0.000 0.682 12 D CB -1.218 39.423 40.800 -0.265 0.000 1.068 12 D HN 1.121 nan 8.370 nan 0.000 0.429 13 G N -1.851 107.004 108.800 0.092 0.000 2.241 13 G HA2 -0.360 3.601 3.960 0.002 0.000 0.244 13 G HA3 -0.360 3.601 3.960 0.002 0.000 0.244 13 G C 0.111 175.021 174.900 0.016 0.000 0.998 13 G CA 0.248 45.386 45.100 0.064 0.000 0.621 13 G HN 0.415 nan 8.290 nan 0.000 0.519 14 Y N 2.213 122.552 120.300 0.065 0.000 2.330 14 Y HA 0.499 5.050 4.550 0.001 0.000 0.336 14 Y C 0.198 176.162 175.900 0.107 0.000 1.036 14 Y CA -1.161 56.991 58.100 0.087 0.000 1.125 14 Y CB 1.096 39.642 38.460 0.144 0.000 1.194 14 Y HN 0.029 nan 8.280 nan 0.000 0.469 15 D N 3.758 124.218 120.400 0.100 0.000 2.339 15 D HA 0.031 4.672 4.640 0.002 0.000 0.256 15 D C -0.545 175.815 176.300 0.100 0.000 1.214 15 D CA 0.258 54.266 54.000 0.013 0.000 0.877 15 D CB 0.350 41.069 40.800 -0.135 0.000 1.111 15 D HN 0.494 nan 8.370 nan 0.000 0.478 16 Y N -0.146 120.193 120.300 0.066 0.000 2.453 16 Y HA 0.642 5.194 4.550 0.002 0.000 0.326 16 Y C -0.261 175.651 175.900 0.021 0.000 1.186 16 Y CA -1.202 56.915 58.100 0.030 0.000 1.200 16 Y CB 1.299 39.780 38.460 0.035 0.000 1.247 16 Y HN 0.248 nan 8.280 nan 0.000 0.482 17 E N 2.756 123.037 120.200 0.135 0.000 2.321 17 E HA 0.386 4.737 4.350 0.002 0.000 0.278 17 E C -2.452 174.281 176.600 0.222 0.000 0.902 17 E CA -0.841 55.630 56.400 0.118 0.000 0.758 17 E CB 1.727 31.450 29.700 0.039 0.000 1.213 17 E HN 0.655 nan 8.360 nan 0.000 0.426 18 F N 5.144 125.162 119.950 0.114 0.000 2.444 18 F HA 0.659 5.188 4.527 0.002 0.000 0.342 18 F C -1.711 174.115 175.800 0.043 0.000 1.121 18 F CA -0.613 57.392 58.000 0.008 0.000 0.997 18 F CB 0.938 39.968 39.000 0.050 0.000 1.130 18 F HN 0.542 nan 8.300 nan 0.000 0.454 19 W N 9.079 130.189 121.300 -0.316 0.000 3.042 19 W HA 0.510 5.171 4.660 0.002 0.000 0.337 19 W C -1.864 174.451 176.519 -0.340 0.000 1.086 19 W CA -0.821 56.428 57.345 -0.159 0.000 1.236 19 W CB 1.353 30.747 29.460 -0.111 0.000 1.381 19 W HN 0.608 nan 8.180 nan 0.000 0.472 20 K N 3.714 123.505 120.400 -1.015 0.000 2.512 20 K HA 0.607 4.928 4.320 0.002 0.000 0.263 20 K C -0.849 174.918 176.600 -1.389 0.000 0.966 20 K CA -0.868 54.785 56.287 -1.058 0.000 0.851 20 K CB 2.325 34.530 32.500 -0.492 0.000 1.395 20 K HN 0.353 nan 8.250 nan 0.000 0.440 21 D N 0.385 120.186 120.400 -0.998 0.000 2.478 21 D HA 0.103 4.744 4.640 0.002 0.000 0.269 21 D C -0.043 176.100 176.300 -0.261 0.000 1.232 21 D CA -0.535 53.159 54.000 -0.510 0.000 1.059 21 D CB 0.294 40.988 40.800 -0.176 0.000 1.104 21 D HN 0.604 nan 8.370 nan 0.000 0.566 22 S N -1.969 113.651 115.700 -0.133 0.000 2.579 22 S HA 0.501 4.972 4.470 0.002 0.000 0.275 22 S C 0.632 175.198 174.600 -0.058 0.000 1.345 22 S CA 0.014 58.166 58.200 -0.080 0.000 1.031 22 S CB -0.130 63.043 63.200 -0.045 0.000 0.892 22 S HN 1.471 nan 8.310 nan 0.000 0.529 23 G N 0.542 109.320 108.800 -0.037 0.000 2.906 23 G HA2 0.481 4.442 3.960 0.002 0.000 0.686 23 G HA3 0.481 4.442 3.960 0.002 0.000 0.686 23 G C 0.425 175.324 174.900 -0.003 0.000 1.170 23 G CA -0.201 44.887 45.100 -0.020 0.000 0.775 23 G HN 2.495 nan 8.290 nan 0.000 0.630 24 G N 0.298 109.107 108.800 0.015 0.000 2.692 24 G HA2 0.406 4.367 3.960 0.002 0.000 0.248 24 G HA3 0.406 4.367 3.960 0.002 0.000 0.248 24 G C 0.499 175.440 174.900 0.068 0.000 1.340 24 G CA 0.989 46.115 45.100 0.044 0.000 0.896 24 G HN 2.911 nan 8.290 nan 0.000 0.570 25 S N -1.567 114.203 115.700 0.116 0.000 2.618 25 S HA 0.947 5.418 4.470 0.002 0.000 0.277 25 S C -0.146 174.621 174.600 0.277 0.000 1.138 25 S CA 0.429 58.728 58.200 0.165 0.000 0.844 25 S CB 1.960 65.236 63.200 0.127 0.000 1.127 25 S HN 2.578 nan 8.310 nan 0.000 0.474 26 G N -0.008 109.029 108.800 0.394 0.000 2.696 26 G HA2 0.644 4.605 3.960 0.002 0.000 0.295 26 G HA3 0.644 4.605 3.960 0.002 0.000 0.295 26 G C -1.511 173.801 174.900 0.686 0.000 1.398 26 G CA -0.699 44.752 45.100 0.584 0.000 0.920 26 G HN 0.791 nan 8.290 nan 0.000 0.492 27 T N 1.516 116.454 114.554 0.641 0.000 2.840 27 T HA 0.551 4.902 4.350 0.002 0.000 0.287 27 T C -0.360 174.643 174.700 0.504 0.000 0.991 27 T CA -0.348 62.043 62.100 0.485 0.000 0.964 27 T CB 1.477 70.488 68.868 0.239 0.000 0.954 27 T HN 0.536 nan 8.240 nan 0.000 0.438 28 M N 4.510 124.433 119.600 0.539 0.000 2.243 28 M HA 0.615 5.095 4.480 0.002 0.000 0.324 28 M C -1.687 174.731 176.300 0.196 0.000 1.031 28 M CA -0.838 54.719 55.300 0.428 0.000 0.949 28 M CB 0.825 33.826 32.600 0.669 0.000 1.615 28 M HN 0.572 nan 8.290 nan 0.000 0.430 29 I N 6.006 126.665 120.570 0.149 0.000 2.362 29 I HA 0.319 4.490 4.170 0.002 0.000 0.289 29 I C -0.931 175.208 176.117 0.037 0.000 0.994 29 I CA -0.686 60.645 61.300 0.052 0.000 1.158 29 I CB 1.681 39.708 38.000 0.045 0.000 1.315 29 I HN 0.635 nan 8.210 nan 0.000 0.451 30 L N 6.911 128.052 121.223 -0.138 0.000 2.278 30 L HA 0.389 4.730 4.340 0.002 0.000 0.287 30 L C -0.106 176.674 176.870 -0.150 0.000 1.072 30 L CA -0.076 54.604 54.840 -0.267 0.000 0.819 30 L CB 0.061 41.613 42.059 -0.845 0.000 1.176 30 L HN 0.656 nan 8.230 nan 0.000 0.435 31 N N 0.569 119.317 118.700 0.080 0.000 2.741 31 N HA 0.332 5.073 4.740 0.002 0.000 0.310 31 N C -0.405 175.257 175.510 0.254 0.000 1.295 31 N CA -0.771 52.372 53.050 0.154 0.000 0.893 31 N CB 1.037 39.583 38.487 0.099 0.000 1.247 31 N HN 0.594 nan 8.380 nan 0.000 0.596 32 S N -0.291 115.507 115.700 0.163 0.000 2.552 32 S HA 0.313 4.784 4.470 0.002 0.000 0.289 32 S C 1.137 175.772 174.600 0.058 0.000 1.304 32 S CA 0.332 58.598 58.200 0.110 0.000 1.063 32 S CB -0.579 62.663 63.200 0.069 0.000 0.848 32 S HN 0.844 nan 8.310 nan 0.000 0.499 33 G N 4.107 112.927 108.800 0.033 0.000 2.629 33 G HA2 -0.265 3.696 3.960 0.002 0.000 0.313 33 G HA3 -0.265 3.696 3.960 0.002 0.000 0.313 33 G C 0.798 175.524 174.900 -0.290 0.000 1.217 33 G CA 0.400 45.482 45.100 -0.030 0.000 0.994 33 G HN 1.930 nan 8.290 nan 0.000 0.549 34 G N 0.618 108.955 108.800 -0.772 0.000 3.141 34 G HA2 0.481 4.442 3.960 0.002 0.000 0.218 34 G HA3 0.481 4.442 3.960 0.002 0.000 0.218 34 G C 0.854 175.670 174.900 -0.140 0.000 1.170 34 G CA 1.584 46.134 45.100 -0.918 0.000 0.769 34 G HN 1.656 nan 8.290 nan 0.000 0.546 35 T N -0.422 114.106 114.554 -0.043 0.000 2.910 35 T HA 0.641 4.992 4.350 0.002 0.000 0.293 35 T C -0.414 174.404 174.700 0.196 0.000 1.015 35 T CA -0.653 61.458 62.100 0.019 0.000 1.094 35 T CB 1.275 70.143 68.868 -0.000 0.000 0.968 35 T HN 0.603 nan 8.240 nan 0.000 0.521 36 F N -0.938 119.021 119.950 0.015 0.000 2.719 36 F HA 0.702 5.230 4.527 0.001 0.000 0.309 36 F C -0.730 175.083 175.800 0.022 0.000 1.138 36 F CA -1.161 56.850 58.000 0.018 0.000 0.943 36 F CB 0.870 39.894 39.000 0.041 0.000 1.304 36 F HN 0.815 nan 8.300 nan 0.000 0.445 37 S N 1.360 117.150 115.700 0.151 0.000 2.621 37 S HA 0.989 5.459 4.470 0.002 0.000 0.302 37 S C -0.895 173.775 174.600 0.117 0.000 1.093 37 S CA -0.272 57.959 58.200 0.051 0.000 1.017 37 S CB 1.713 64.932 63.200 0.032 0.000 1.077 37 S HN 1.826 nan 8.310 nan 0.000 0.517 38 A N 1.154 123.946 122.820 -0.046 0.000 2.427 38 A HA 0.791 5.112 4.320 0.002 0.000 0.298 38 A C -0.630 176.875 177.584 -0.131 0.000 1.036 38 A CA -0.704 51.098 52.037 -0.391 0.000 0.701 38 A CB 1.564 19.982 19.000 -0.970 0.000 1.250 38 A HN 0.842 nan 8.150 nan 0.000 0.412 39 S N 0.731 116.413 115.700 -0.031 0.000 2.536 39 S HA 0.822 5.292 4.470 0.002 0.000 0.287 39 S C -1.113 173.755 174.600 0.447 0.000 1.101 39 S CA -0.445 57.825 58.200 0.116 0.000 0.950 39 S CB 1.011 64.233 63.200 0.038 0.000 1.056 39 S HN 1.116 nan 8.310 nan 0.000 0.481 40 W N 0.498 121.868 121.300 0.118 0.000 3.107 40 W HA 0.840 5.501 4.660 0.001 0.000 0.331 40 W C -0.980 175.594 176.519 0.091 0.000 1.204 40 W CA -0.789 56.667 57.345 0.185 0.000 1.184 40 W CB 1.209 30.835 29.460 0.277 0.000 1.421 40 W HN 0.554 nan 8.180 nan 0.000 0.544 41 S N 1.712 117.522 115.700 0.184 0.000 2.668 41 S HA 0.466 4.937 4.470 0.002 0.000 0.277 41 S C -0.078 174.580 174.600 0.096 0.000 1.170 41 S CA -0.044 58.183 58.200 0.045 0.000 0.994 41 S CB 0.912 64.118 63.200 0.011 0.000 1.051 41 S HN 1.158 nan 8.310 nan 0.000 0.484 42 S N 1.001 116.743 115.700 0.069 0.000 3.581 42 S HA -0.155 4.316 4.470 0.002 0.000 0.354 42 S C 0.280 174.915 174.600 0.059 0.000 1.059 42 S CA 0.942 59.170 58.200 0.047 0.000 1.060 42 S CB -2.538 60.673 63.200 0.018 0.000 0.908 42 S HN 1.609 nan 8.310 nan 0.000 0.475 43 V N -1.539 118.446 119.914 0.119 0.000 3.083 43 V HA 0.745 4.866 4.120 0.002 0.000 0.306 43 V C 1.233 177.318 176.094 -0.015 0.000 1.077 43 V CA 0.235 62.576 62.300 0.068 0.000 1.073 43 V CB 1.792 33.679 31.823 0.106 0.000 1.081 43 V HN 0.290 nan 8.190 nan 0.000 0.474 44 S N 1.999 117.670 115.700 -0.048 0.000 2.297 44 S HA 0.229 4.700 4.470 0.002 0.000 0.200 44 S C 0.696 175.278 174.600 -0.031 0.000 1.011 44 S CA 0.527 58.672 58.200 -0.092 0.000 0.938 44 S CB -0.414 62.764 63.200 -0.036 0.000 0.924 44 S HN 0.958 nan 8.310 nan 0.000 0.504 45 N N -0.133 118.603 118.700 0.060 0.000 2.321 45 N HA 0.656 5.397 4.740 0.002 0.000 0.299 45 N C -1.322 174.187 175.510 -0.001 0.000 1.048 45 N CA -0.329 52.816 53.050 0.159 0.000 0.836 45 N CB 2.403 41.130 38.487 0.399 0.000 1.269 45 N HN 0.329 nan 8.380 nan 0.000 0.486 46 I N 1.705 122.232 120.570 -0.072 0.000 2.752 46 I HA 0.456 4.627 4.170 0.002 0.000 0.295 46 I C -1.964 173.936 176.117 -0.361 0.000 1.219 46 I CA -0.682 60.422 61.300 -0.328 0.000 1.030 46 I CB 1.480 39.179 38.000 -0.502 0.000 1.259 46 I HN 0.329 nan 8.210 nan 0.000 0.423 47 L N 7.042 127.982 121.223 -0.472 0.000 2.408 47 L HA 0.580 4.921 4.340 0.002 0.000 0.268 47 L C -1.422 175.048 176.870 -0.666 0.000 0.986 47 L CA -0.090 54.501 54.840 -0.416 0.000 0.820 47 L CB 1.915 43.818 42.059 -0.261 0.000 1.303 47 L HN 0.319 nan 8.230 nan 0.000 0.411 48 F N 2.356 122.187 119.950 -0.199 0.000 2.493 48 F HA 0.817 5.345 4.527 0.001 0.000 0.329 48 F C -0.150 175.485 175.800 -0.275 0.000 1.126 48 F CA -0.755 57.116 58.000 -0.215 0.000 0.937 48 F CB 1.770 40.744 39.000 -0.043 0.000 1.146 48 F HN 0.346 nan 8.300 nan 0.000 0.442 49 R N 1.110 121.455 120.500 -0.259 0.000 2.710 49 R HA 0.718 5.059 4.340 0.002 0.000 0.270 49 R C -1.885 174.284 176.300 -0.218 0.000 1.021 49 R CA -1.251 54.718 56.100 -0.219 0.000 0.889 49 R CB 1.713 32.027 30.300 0.023 0.000 1.243 49 R HN 0.468 nan 8.270 nan 0.000 0.464 50 K N 0.133 120.540 120.400 0.013 0.000 2.581 50 K HA 0.670 4.991 4.320 0.002 0.000 0.249 50 K C -0.996 175.818 176.600 0.356 0.000 0.966 50 K CA -0.402 56.014 56.287 0.214 0.000 0.811 50 K CB 2.363 35.026 32.500 0.271 0.000 1.223 50 K HN 0.857 nan 8.250 nan 0.000 0.438 51 G N 1.947 110.942 108.800 0.325 0.000 3.078 51 G HA2 0.267 4.228 3.960 0.002 0.000 0.131 51 G HA3 0.267 4.228 3.960 0.002 0.000 0.131 51 G C -1.652 173.238 174.900 -0.017 0.000 1.219 51 G CA -0.225 45.028 45.100 0.255 0.000 1.319 51 G HN 0.278 nan 8.290 nan 0.000 0.653 52 K N 0.976 121.290 120.400 -0.144 0.000 2.507 52 K HA 0.571 4.892 4.320 0.002 0.000 0.251 52 K C -1.075 175.146 176.600 -0.632 0.000 0.943 52 K CA -0.517 55.509 56.287 -0.434 0.000 0.794 52 K CB 1.616 33.797 32.500 -0.532 0.000 1.188 52 K HN 0.312 nan 8.250 nan 0.000 0.428 53 K N 3.542 123.571 120.400 -0.619 0.000 2.156 53 K HA 0.442 4.763 4.320 0.002 0.000 0.271 53 K C -0.774 175.396 176.600 -0.718 0.000 0.995 53 K CA -0.587 55.327 56.287 -0.622 0.000 0.890 53 K CB 0.734 32.943 32.500 -0.486 0.000 1.073 53 K HN 0.372 nan 8.250 nan 0.000 0.454 54 F N 0.948 120.766 119.950 -0.220 0.000 2.575 54 F HA 0.176 4.704 4.527 0.002 0.000 0.330 54 F C 1.315 177.045 175.800 -0.117 0.000 1.056 54 F CA -1.066 56.865 58.000 -0.116 0.000 0.964 54 F CB 0.807 39.785 39.000 -0.038 0.000 1.258 54 F HN 0.510 nan 8.300 nan 0.000 0.484 55 N N 0.193 118.981 118.700 0.147 0.000 2.362 55 N HA -0.031 4.710 4.740 0.002 0.000 0.211 55 N C -0.438 175.125 175.510 0.089 0.000 1.170 55 N CA 0.111 53.204 53.050 0.071 0.000 0.828 55 N CB -0.759 37.754 38.487 0.042 0.000 1.034 55 N HN 0.773 nan 8.380 nan 0.000 0.475 56 E N -1.822 118.456 120.200 0.131 0.000 2.476 56 E HA -0.224 4.127 4.350 0.002 0.000 0.251 56 E C -0.236 176.396 176.600 0.053 0.000 1.130 56 E CA 1.084 57.549 56.400 0.109 0.000 0.736 56 E CB -2.097 27.673 29.700 0.117 0.000 1.298 56 E HN 0.783 nan 8.360 nan 0.000 0.400 57 T N -4.228 110.348 114.554 0.037 0.000 2.975 57 T HA 0.130 4.481 4.350 0.002 0.000 0.261 57 T C 0.536 175.227 174.700 -0.015 0.000 0.984 57 T CA -0.189 61.918 62.100 0.011 0.000 0.911 57 T CB 0.503 69.380 68.868 0.014 0.000 1.127 57 T HN 0.122 nan 8.240 nan 0.000 0.514 58 Q N 2.132 121.909 119.800 -0.038 0.000 2.377 58 Q HA 0.542 4.883 4.340 0.002 0.000 0.271 58 Q C -0.478 175.455 176.000 -0.112 0.000 1.077 58 Q CA -0.919 54.836 55.803 -0.080 0.000 0.820 58 Q CB 2.206 30.885 28.738 -0.099 0.000 1.347 58 Q HN 0.453 nan 8.270 nan 0.000 0.444 59 T N -2.527 111.955 114.554 -0.121 0.000 2.788 59 T HA 0.041 4.392 4.350 0.002 0.000 0.287 59 T C 1.027 175.621 174.700 -0.178 0.000 1.007 59 T CA 0.056 62.065 62.100 -0.152 0.000 1.005 59 T CB 0.442 69.196 68.868 -0.190 0.000 1.012 59 T HN 0.859 nan 8.240 nan 0.000 0.530 60 H N 0.248 119.235 119.070 -0.138 0.000 2.387 60 H HA -0.073 4.484 4.556 0.002 0.000 0.299 60 H C 2.010 177.314 175.328 -0.040 0.000 1.090 60 H CA 1.723 57.721 56.048 -0.083 0.000 1.332 60 H CB -0.652 29.123 29.762 0.022 0.000 1.386 60 H HN 0.613 nan 8.280 nan 0.000 0.516 61 Q N 0.620 120.096 119.800 -0.540 0.000 2.112 61 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 61 Q C 2.448 178.367 176.000 -0.135 0.000 0.987 61 Q CA 2.272 57.906 55.803 -0.280 0.000 0.858 61 Q CB -0.129 28.418 28.738 -0.318 0.000 0.905 61 Q HN 0.712 nan 8.270 nan 0.000 0.420 62 Q N -0.610 119.104 119.800 -0.143 0.000 2.123 62 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 62 Q C 2.181 178.137 176.000 -0.074 0.000 0.966 62 Q CA 1.217 56.964 55.803 -0.093 0.000 0.845 62 Q CB 0.024 28.708 28.738 -0.090 0.000 0.907 62 Q HN 0.209 nan 8.270 nan 0.000 0.439 63 V N 0.044 119.895 119.914 -0.106 0.000 2.287 63 V HA -0.155 3.966 4.120 0.002 0.000 0.248 63 V C 1.155 177.237 176.094 -0.021 0.000 1.053 63 V CA 1.766 64.005 62.300 -0.102 0.000 1.027 63 V CB -0.846 30.812 31.823 -0.275 0.000 0.646 63 V HN 0.645 nan 8.190 nan 0.000 0.447 64 G N -0.721 108.077 108.800 -0.003 0.000 2.343 64 G HA2 -0.109 3.852 3.960 0.002 0.000 0.562 64 G HA3 -0.109 3.852 3.960 0.002 0.000 0.562 64 G C -0.798 174.129 174.900 0.045 0.000 1.269 64 G CA -0.199 44.913 45.100 0.019 0.000 1.011 64 G HN 0.471 nan 8.290 nan 0.000 0.498 65 N N -0.035 118.683 118.700 0.030 0.000 2.442 65 N HA 0.550 5.291 4.740 0.002 0.000 0.265 65 N C 0.309 175.823 175.510 0.008 0.000 1.138 65 N CA 0.285 53.344 53.050 0.015 0.000 0.956 65 N CB 0.211 38.699 38.487 0.001 0.000 1.067 65 N HN 0.536 nan 8.380 nan 0.000 0.474 66 M N 1.977 121.560 119.600 -0.028 0.000 2.336 66 M HA 0.352 4.833 4.480 0.002 0.000 0.342 66 M C -0.546 175.712 176.300 -0.069 0.000 1.128 66 M CA -0.530 54.753 55.300 -0.028 0.000 1.016 66 M CB 1.726 34.310 32.600 -0.027 0.000 1.665 66 M HN 0.482 nan 8.290 nan 0.000 0.445 67 S N 3.382 119.075 115.700 -0.011 0.000 2.533 67 S HA 0.746 5.217 4.470 0.002 0.000 0.271 67 S C -1.568 173.064 174.600 0.053 0.000 1.143 67 S CA -0.682 57.518 58.200 -0.001 0.000 0.891 67 S CB 1.152 64.357 63.200 0.008 0.000 1.105 67 S HN 0.651 nan 8.310 nan 0.000 0.468 68 I N 3.010 123.623 120.570 0.073 0.000 2.466 68 I HA 0.377 4.548 4.170 0.002 0.000 0.289 68 I C -0.313 175.909 176.117 0.176 0.000 1.026 68 I CA -0.502 60.875 61.300 0.129 0.000 1.078 68 I CB 2.341 40.412 38.000 0.118 0.000 1.249 68 I HN 0.468 nan 8.210 nan 0.000 0.429 69 S N 5.677 121.476 115.700 0.165 0.000 2.457 69 S HA 0.608 5.079 4.470 0.002 0.000 0.289 69 S C -0.993 173.717 174.600 0.185 0.000 1.163 69 S CA -0.459 57.831 58.200 0.150 0.000 1.078 69 S CB 0.744 63.992 63.200 0.080 0.000 0.987 69 S HN 0.500 nan 8.310 nan 0.000 0.482 70 Y N -0.441 119.847 120.300 -0.021 0.000 2.588 70 Y HA 0.869 5.420 4.550 0.001 0.000 0.343 70 Y C -0.396 175.408 175.900 -0.160 0.000 1.065 70 Y CA -1.359 56.686 58.100 -0.093 0.000 1.038 70 Y CB 1.008 39.422 38.460 -0.077 0.000 1.297 70 Y HN 0.674 nan 8.280 nan 0.000 0.467 71 G N 0.697 109.208 108.800 -0.483 0.000 2.740 71 G HA2 0.781 4.742 3.960 0.002 0.000 0.296 71 G HA3 0.781 4.742 3.960 0.002 0.000 0.296 71 G C -2.039 172.207 174.900 -1.090 0.000 1.439 71 G CA -0.522 44.100 45.100 -0.797 0.000 1.066 71 G HN 1.236 nan 8.290 nan 0.000 0.527 72 A N 1.842 124.342 122.820 -0.534 0.000 2.515 72 A HA 0.762 5.083 4.320 0.002 0.000 0.298 72 A C -0.872 176.802 177.584 0.149 0.000 1.059 72 A CA -0.862 51.031 52.037 -0.241 0.000 0.698 72 A CB 1.989 20.959 19.000 -0.050 0.000 1.289 72 A HN 0.637 nan 8.150 nan 0.000 0.404 73 N N 1.339 120.197 118.700 0.263 0.000 2.439 73 N HA 0.371 5.112 4.740 0.002 0.000 0.249 73 N C -1.942 173.727 175.510 0.265 0.000 1.003 73 N CA -0.157 53.047 53.050 0.257 0.000 0.942 73 N CB 0.464 39.075 38.487 0.208 0.000 1.115 73 N HN 0.451 nan 8.380 nan 0.000 0.505 74 F N 3.824 123.823 119.950 0.082 0.000 2.382 74 F HA 0.389 4.917 4.527 0.001 0.000 0.361 74 F C -0.554 175.296 175.800 0.085 0.000 1.109 74 F CA -0.665 57.395 58.000 0.100 0.000 1.031 74 F CB 1.029 40.098 39.000 0.115 0.000 1.234 74 F HN 0.324 nan 8.300 nan 0.000 0.445 75 Q N 7.833 127.488 119.800 -0.241 0.000 2.943 75 Q HA 0.302 4.643 4.340 0.002 0.000 0.327 75 Q C -2.703 173.075 176.000 -0.371 0.000 0.937 75 Q CA -1.797 53.845 55.803 -0.269 0.000 0.914 75 Q CB 0.854 29.503 28.738 -0.149 0.000 1.339 75 Q HN 0.413 nan 8.270 nan 0.000 0.417 76 P HA 0.241 nan 4.420 nan 0.000 0.282 76 P C -0.425 176.776 177.300 -0.165 0.000 1.249 76 P CA -0.410 62.532 63.100 -0.264 0.000 0.806 76 P CB 1.367 32.968 31.700 -0.165 0.000 0.984 77 S N 1.265 116.879 115.700 -0.142 0.000 2.468 77 S HA 0.647 5.118 4.470 0.002 0.000 0.190 77 S C 0.490 175.098 174.600 0.014 0.000 1.445 77 S CA -0.048 58.105 58.200 -0.080 0.000 1.084 77 S CB -0.052 63.070 63.200 -0.130 0.000 1.175 77 S HN 0.989 nan 8.310 nan 0.000 0.484 78 G N 2.633 111.481 108.800 0.080 0.000 2.265 78 G HA2 -0.114 3.847 3.960 0.002 0.000 0.246 78 G HA3 -0.114 3.847 3.960 0.002 0.000 0.246 78 G C -1.170 173.869 174.900 0.231 0.000 1.299 78 G CA -1.097 44.087 45.100 0.141 0.000 1.117 78 G HN 0.446 nan 8.290 nan 0.000 0.485 79 N N 1.519 120.375 118.700 0.259 0.000 2.442 79 N HA 0.647 5.387 4.740 0.002 0.000 0.265 79 N C 0.065 175.741 175.510 0.276 0.000 1.138 79 N CA 1.000 54.243 53.050 0.322 0.000 0.956 79 N CB 0.801 39.492 38.487 0.341 0.000 1.067 79 N HN 1.602 nan 8.380 nan 0.000 0.474 80 A N 3.108 126.102 122.820 0.290 0.000 2.612 80 A HA 0.613 4.934 4.320 0.002 0.000 0.293 80 A C -2.055 175.813 177.584 0.472 0.000 1.075 80 A CA -0.619 51.560 52.037 0.237 0.000 0.680 80 A CB 0.922 20.201 19.000 0.464 0.000 1.279 80 A HN 0.476 nan 8.150 nan 0.000 0.411 81 Y N -0.376 120.241 120.300 0.528 0.000 2.425 81 Y HA 0.670 5.221 4.550 0.002 0.000 0.344 81 Y C -0.500 175.496 175.900 0.162 0.000 0.969 81 Y CA -1.466 56.881 58.100 0.412 0.000 1.052 81 Y CB 1.889 40.553 38.460 0.340 0.000 1.215 81 Y HN 0.606 nan 8.280 nan 0.000 0.451 82 L N 5.245 126.425 121.223 -0.072 0.000 2.280 82 L HA 0.837 5.178 4.340 0.002 0.000 0.287 82 L C -0.485 176.347 176.870 -0.064 0.000 1.023 82 L CA -0.564 54.068 54.840 -0.346 0.000 0.819 82 L CB 0.106 41.587 42.059 -0.964 0.000 1.212 82 L HN 0.896 nan 8.230 nan 0.000 0.420 83 C N 2.334 121.634 119.300 -0.001 0.000 3.311 83 C HA 0.750 5.211 4.460 0.002 0.000 0.325 83 C C -0.607 174.399 174.990 0.026 0.000 1.352 83 C CA -1.084 57.977 59.018 0.071 0.000 1.308 83 C CB 0.946 28.858 27.740 0.287 0.000 1.619 83 C HN 0.531 nan 8.230 nan 0.000 0.469 84 V N 2.048 121.982 119.914 0.032 0.000 2.509 84 V HA 0.566 4.687 4.120 0.002 0.000 0.284 84 V C -0.506 175.669 176.094 0.135 0.000 1.047 84 V CA 0.096 62.439 62.300 0.071 0.000 0.952 84 V CB 1.132 32.969 31.823 0.023 0.000 0.988 84 V HN 0.927 nan 8.190 nan 0.000 0.469 85 Y N 3.004 123.239 120.300 -0.109 0.000 2.581 85 Y HA 0.870 5.421 4.550 0.002 0.000 0.345 85 Y C 0.108 175.637 175.900 -0.618 0.000 1.036 85 Y CA 0.186 58.015 58.100 -0.452 0.000 1.042 85 Y CB 2.339 40.563 38.460 -0.393 0.000 1.289 85 Y HN 0.845 nan 8.280 nan 0.000 0.471 86 G N 1.069 108.689 108.800 -1.967 0.000 2.325 86 G HA2 0.335 4.296 3.960 0.002 0.000 0.295 86 G HA3 0.335 4.296 3.960 0.002 0.000 0.295 86 G C -2.589 171.403 174.900 -1.512 0.000 1.274 86 G CA -0.938 43.341 45.100 -1.368 0.000 0.857 86 G HN 0.615 nan 8.290 nan 0.000 0.499 87 W N -0.391 120.599 121.300 -0.516 0.000 3.031 87 W HA 0.712 5.373 4.660 0.001 0.000 0.337 87 W C 0.276 176.813 176.519 0.030 0.000 1.187 87 W CA -0.056 57.113 57.345 -0.293 0.000 1.166 87 W CB 2.172 31.392 29.460 -0.400 0.000 1.437 87 W HN 0.815 nan 8.180 nan 0.000 0.551 88 T N -1.277 113.392 114.554 0.191 0.000 2.907 88 T HA 0.842 5.193 4.350 0.002 0.000 0.290 88 T C -0.830 173.913 174.700 0.071 0.000 1.066 88 T CA -0.847 61.325 62.100 0.120 0.000 1.012 88 T CB 1.314 70.192 68.868 0.016 0.000 1.184 88 T HN 0.825 nan 8.240 nan 0.000 0.522 89 V N -1.817 118.121 119.914 0.041 0.000 2.914 89 V HA 0.799 4.920 4.120 0.002 0.000 0.314 89 V C -0.055 176.041 176.094 0.003 0.000 1.084 89 V CA -0.840 61.459 62.300 -0.001 0.000 0.963 89 V CB 1.082 32.892 31.823 -0.022 0.000 1.025 89 V HN 1.347 nan 8.190 nan 0.000 0.432 90 S N 2.022 117.721 115.700 -0.001 0.000 3.572 90 S HA -0.096 4.375 4.470 0.002 0.000 0.394 90 S C -1.547 173.059 174.600 0.011 0.000 0.923 90 S CA 0.683 58.886 58.200 0.004 0.000 1.291 90 S CB -1.802 61.398 63.200 0.001 0.000 0.914 90 S HN 1.082 nan 8.310 nan 0.000 0.545 91 P HA 0.432 nan 4.420 nan 0.000 0.277 91 P C -0.124 177.178 177.300 0.004 0.000 1.240 91 P CA -0.839 62.273 63.100 0.020 0.000 0.798 91 P CB 0.689 32.411 31.700 0.037 0.000 0.979 92 L N 2.951 124.185 121.223 0.019 0.000 2.369 92 L HA 0.239 4.580 4.340 0.002 0.000 0.279 92 L C -0.683 176.196 176.870 0.015 0.000 1.108 92 L CA 0.173 55.032 54.840 0.032 0.000 0.852 92 L CB 0.039 42.127 42.059 0.048 0.000 1.169 92 L HN 0.084 nan 8.230 nan 0.000 0.452 93 V N 5.098 124.961 119.914 -0.085 0.000 2.686 93 V HA 0.379 4.500 4.120 0.002 0.000 0.306 93 V C -0.426 175.258 176.094 -0.683 0.000 1.065 93 V CA -0.848 61.226 62.300 -0.378 0.000 0.894 93 V CB 1.874 33.335 31.823 -0.603 0.000 1.004 93 V HN 0.729 nan 8.190 nan 0.000 0.424 94 E N 3.797 123.358 120.200 -1.066 0.000 2.197 94 E HA 0.565 4.916 4.350 0.002 0.000 0.281 94 E C -1.638 174.295 176.600 -1.112 0.000 0.995 94 E CA -0.490 54.863 56.400 -1.744 0.000 0.808 94 E CB 1.339 29.953 29.700 -1.811 0.000 1.093 94 E HN 0.688 nan 8.360 nan 0.000 0.394 95 Y N 2.262 121.836 120.300 -1.211 0.000 2.602 95 Y HA 0.642 5.193 4.550 0.002 0.000 0.342 95 Y C -1.843 173.551 175.900 -0.844 0.000 1.029 95 Y CA -1.220 56.382 58.100 -0.829 0.000 1.080 95 Y CB 1.046 39.280 38.460 -0.377 0.000 1.284 95 Y HN 0.366 nan 8.280 nan 0.000 0.485 96 Y N 1.792 122.007 120.300 -0.142 0.000 2.470 96 Y HA 0.632 5.183 4.550 0.001 0.000 0.341 96 Y C -1.122 174.926 175.900 0.246 0.000 1.021 96 Y CA -1.119 56.929 58.100 -0.087 0.000 1.025 96 Y CB 2.357 40.486 38.460 -0.551 0.000 1.266 96 Y HN 0.592 nan 8.280 nan 0.000 0.448 97 I N 4.305 125.079 120.570 0.340 0.000 2.466 97 I HA 0.377 4.548 4.170 0.002 0.000 0.279 97 I C -1.162 175.072 176.117 0.194 0.000 1.033 97 I CA -0.780 60.607 61.300 0.145 0.000 1.123 97 I CB 1.229 39.058 38.000 -0.285 0.000 1.237 97 I HN 0.222 nan 8.210 nan 0.000 0.460 98 V N 5.273 125.376 119.914 0.316 0.000 2.370 98 V HA 0.222 4.343 4.120 0.002 0.000 0.279 98 V C 0.208 176.541 176.094 0.398 0.000 1.029 98 V CA -0.193 62.292 62.300 0.309 0.000 0.870 98 V CB 1.464 33.424 31.823 0.229 0.000 0.984 98 V HN 0.622 nan 8.190 nan 0.000 0.451 99 D N 1.690 122.269 120.400 0.300 0.000 2.324 99 D HA 0.139 4.780 4.640 0.002 0.000 0.212 99 D C 0.861 177.302 176.300 0.236 0.000 0.984 99 D CA 0.904 55.081 54.000 0.295 0.000 0.885 99 D CB 0.797 41.751 40.800 0.257 0.000 0.996 99 D HN 0.535 nan 8.370 nan 0.000 0.505 100 S N -1.485 114.328 115.700 0.189 0.000 2.618 100 S HA 0.681 5.152 4.470 0.002 0.000 0.277 100 S C -1.888 172.968 174.600 0.428 0.000 1.138 100 S CA -0.932 57.304 58.200 0.060 0.000 0.844 100 S CB 0.831 63.967 63.200 -0.106 0.000 1.127 100 S HN 0.208 nan 8.310 nan 0.000 0.474 101 W N 0.168 121.713 121.300 0.410 0.000 2.961 101 W HA 0.804 5.465 4.660 0.002 0.000 0.368 101 W C 0.140 176.971 176.519 0.519 0.000 1.213 101 W CA -0.441 57.228 57.345 0.541 0.000 1.173 101 W CB 0.027 29.710 29.460 0.372 0.000 1.487 101 W HN 0.783 nan 8.180 nan 0.000 0.585 102 G N 0.013 109.218 108.800 0.674 0.000 3.226 102 G HA2 0.067 4.028 3.960 0.002 0.000 0.190 102 G HA3 0.067 4.028 3.960 0.002 0.000 0.190 102 G C 0.400 175.552 174.900 0.419 0.000 1.988 102 G CA 0.037 45.369 45.100 0.387 0.000 0.859 102 G HN 0.764 nan 8.290 nan 0.000 0.631 103 N N -1.860 117.084 118.700 0.407 0.000 2.398 103 N HA 0.094 4.835 4.740 0.002 0.000 0.188 103 N C -0.227 175.581 175.510 0.497 0.000 1.122 103 N CA -0.262 53.010 53.050 0.371 0.000 0.866 103 N CB 0.431 39.071 38.487 0.254 0.000 0.970 103 N HN 0.349 nan 8.380 nan 0.000 0.462 104 W N 2.009 123.520 121.300 0.353 0.000 2.968 104 W HA 0.388 5.049 4.660 0.001 0.000 0.337 104 W C -1.076 175.451 176.519 0.012 0.000 1.060 104 W CA -1.128 56.326 57.345 0.181 0.000 1.240 104 W CB 1.153 30.688 29.460 0.124 0.000 1.370 104 W HN -0.230 nan 8.180 nan 0.000 0.459 105 R N 7.558 127.520 120.500 -0.896 0.000 2.296 105 R HA 0.280 4.621 4.340 0.002 0.000 0.323 105 R C -2.021 173.164 176.300 -1.858 0.000 1.067 105 R CA -1.055 54.080 56.100 -1.609 0.000 0.946 105 R CB 0.663 30.127 30.300 -1.393 0.000 0.991 105 R HN 0.195 nan 8.270 nan 0.000 0.448 106 P HA 0.200 nan 4.420 nan 0.000 0.276 106 P C -2.520 173.787 177.300 -1.657 0.000 1.261 106 P CA -1.499 60.479 63.100 -1.869 0.000 0.800 106 P CB 1.117 31.988 31.700 -1.382 0.000 1.066 107 P HA 0.155 nan 4.420 nan 0.000 0.274 107 P C 0.482 177.382 177.300 -0.667 0.000 1.352 107 P CA 0.227 62.439 63.100 -1.481 0.000 0.947 107 P CB -0.050 30.417 31.700 -2.055 0.000 1.437 108 G N -0.074 108.330 108.800 -0.660 0.000 2.326 108 G HA2 0.070 4.031 3.960 0.002 0.000 0.286 108 G HA3 0.070 4.031 3.960 0.002 0.000 0.286 108 G C 0.049 174.831 174.900 -0.197 0.000 1.096 108 G CA -0.112 44.869 45.100 -0.198 0.000 1.003 108 G HN 0.700 nan 8.290 nan 0.000 0.503 109 A N -0.768 121.897 122.820 -0.258 0.000 2.583 109 A HA 0.953 5.274 4.320 0.002 0.000 0.289 109 A C 0.153 177.818 177.584 0.135 0.000 1.151 109 A CA 0.136 52.141 52.037 -0.055 0.000 0.695 109 A CB 0.952 19.914 19.000 -0.063 0.000 1.290 109 A HN 0.982 nan 8.150 nan 0.000 0.419 110 T N 3.225 117.850 114.554 0.118 0.000 2.794 110 T HA 0.513 4.864 4.350 0.002 0.000 0.296 110 T C -2.452 172.269 174.700 0.035 0.000 0.949 110 T CA -0.497 61.650 62.100 0.079 0.000 1.101 110 T CB 0.511 69.391 68.868 0.019 0.000 0.905 110 T HN 0.424 nan 8.240 nan 0.000 0.516 111 P HA 0.232 nan 4.420 nan 0.000 0.269 111 P C 0.300 177.449 177.300 -0.252 0.000 1.215 111 P CA -0.326 62.464 63.100 -0.518 0.000 0.780 111 P CB 0.792 32.193 31.700 -0.498 0.000 0.898 112 K N 0.433 120.686 120.400 -0.245 0.000 2.360 112 K HA 0.374 4.695 4.320 0.002 0.000 0.196 112 K C 0.896 177.434 176.600 -0.103 0.000 1.049 112 K CA 0.165 56.376 56.287 -0.127 0.000 1.049 112 K CB 0.525 32.968 32.500 -0.095 0.000 0.881 112 K HN 0.710 nan 8.250 nan 0.000 0.542 113 G N 0.180 108.902 108.800 -0.129 0.000 2.321 113 G HA2 0.207 4.168 3.960 0.002 0.000 0.296 113 G HA3 0.207 4.168 3.960 0.002 0.000 0.296 113 G C -1.378 173.483 174.900 -0.065 0.000 1.287 113 G CA -0.536 44.520 45.100 -0.073 0.000 0.846 113 G HN -0.014 nan 8.290 nan 0.000 0.508 114 T N -2.211 112.334 114.554 -0.015 0.000 2.896 114 T HA 0.775 5.126 4.350 0.002 0.000 0.297 114 T C -0.963 173.762 174.700 0.042 0.000 1.108 114 T CA -0.674 61.442 62.100 0.027 0.000 1.004 114 T CB 2.084 70.964 68.868 0.020 0.000 1.159 114 T HN 1.368 nan 8.240 nan 0.000 0.499 115 I N 1.024 121.644 120.570 0.082 0.000 2.569 115 I HA 0.536 4.707 4.170 0.002 0.000 0.290 115 I C -1.180 174.994 176.117 0.094 0.000 1.088 115 I CA -0.571 60.739 61.300 0.016 0.000 1.047 115 I CB 2.218 40.140 38.000 -0.131 0.000 1.237 115 I HN 0.813 nan 8.210 nan 0.000 0.421 116 T N 6.769 121.347 114.554 0.040 0.000 2.756 116 T HA 0.583 4.934 4.350 0.002 0.000 0.290 116 T C -0.873 173.847 174.700 0.034 0.000 0.985 116 T CA -0.353 61.790 62.100 0.073 0.000 0.955 116 T CB 1.166 70.057 68.868 0.039 0.000 0.930 116 T HN 0.414 nan 8.240 nan 0.000 0.451 117 V N 3.338 123.313 119.914 0.102 0.000 3.098 117 V HA 0.313 4.434 4.120 0.002 0.000 0.294 117 V C -1.397 174.796 176.094 0.166 0.000 1.351 117 V CA -0.812 61.512 62.300 0.040 0.000 0.999 117 V CB 2.119 33.840 31.823 -0.171 0.000 1.104 117 V HN 0.916 nan 8.190 nan 0.000 0.438 118 D N 4.133 124.598 120.400 0.108 0.000 2.689 118 D HA -0.173 4.468 4.640 0.002 0.000 0.237 118 D C 1.055 177.442 176.300 0.145 0.000 1.148 118 D CA 1.878 55.963 54.000 0.141 0.000 0.656 118 D CB -1.214 39.710 40.800 0.208 0.000 1.050 118 D HN 1.929 nan 8.370 nan 0.000 0.426 119 G N -1.411 107.448 108.800 0.097 0.000 2.166 119 G HA2 -0.086 3.875 3.960 0.002 0.000 0.260 119 G HA3 -0.086 3.875 3.960 0.002 0.000 0.260 119 G C 0.589 175.527 174.900 0.064 0.000 0.986 119 G CA 0.712 45.854 45.100 0.069 0.000 0.683 119 G HN 1.107 nan 8.290 nan 0.000 0.527 120 G N -2.371 106.484 108.800 0.091 0.000 2.727 120 G HA2 0.770 4.731 3.960 0.002 0.000 0.289 120 G HA3 0.770 4.731 3.960 0.002 0.000 0.289 120 G C -0.920 174.009 174.900 0.048 0.000 1.418 120 G CA 0.376 45.490 45.100 0.022 0.000 0.818 120 G HN 0.705 nan 8.290 nan 0.000 0.486 121 T N 0.241 114.772 114.554 -0.040 0.000 2.841 121 T HA 0.597 4.948 4.350 0.002 0.000 0.283 121 T C -1.561 173.109 174.700 -0.051 0.000 1.000 121 T CA -0.063 62.061 62.100 0.040 0.000 0.977 121 T CB 1.159 70.048 68.868 0.035 0.000 0.979 121 T HN 0.315 nan 8.240 nan 0.000 0.446 122 Y N 1.026 121.392 120.300 0.110 0.000 2.393 122 Y HA 0.352 4.903 4.550 0.001 0.000 0.341 122 Y C 0.494 176.452 175.900 0.097 0.000 0.988 122 Y CA -1.181 57.014 58.100 0.158 0.000 1.078 122 Y CB 1.196 39.818 38.460 0.270 0.000 1.203 122 Y HN 0.549 nan 8.280 nan 0.000 0.453 123 D N 3.646 124.165 120.400 0.199 0.000 2.302 123 D HA 0.333 4.974 4.640 0.002 0.000 0.248 123 D C -0.368 175.926 176.300 -0.009 0.000 1.094 123 D CA 0.183 54.172 54.000 -0.019 0.000 0.897 123 D CB 1.729 42.422 40.800 -0.178 0.000 1.200 123 D HN 0.411 nan 8.370 nan 0.000 0.429 124 I N 2.176 122.630 120.570 -0.193 0.000 2.377 124 I HA 0.281 4.452 4.170 0.002 0.000 0.293 124 I C -0.791 175.129 176.117 -0.328 0.000 0.987 124 I CA -0.663 60.621 61.300 -0.026 0.000 1.185 124 I CB 0.813 38.895 38.000 0.138 0.000 1.341 124 I HN 0.222 nan 8.210 nan 0.000 0.455 125 Y N 3.125 123.463 120.300 0.063 0.000 2.553 125 Y HA 0.530 5.081 4.550 0.002 0.000 0.347 125 Y C -0.404 175.544 175.900 0.080 0.000 1.019 125 Y CA -1.020 57.086 58.100 0.011 0.000 1.032 125 Y CB 1.695 40.087 38.460 -0.113 0.000 1.284 125 Y HN 0.432 nan 8.280 nan 0.000 0.466 126 E N 1.301 121.634 120.200 0.222 0.000 2.224 126 E HA 0.595 4.946 4.350 0.002 0.000 0.265 126 E C -1.304 175.417 176.600 0.203 0.000 0.878 126 E CA -0.606 55.927 56.400 0.222 0.000 0.759 126 E CB 1.590 31.342 29.700 0.088 0.000 1.164 126 E HN 0.787 nan 8.360 nan 0.000 0.414 127 T N 0.465 115.173 114.554 0.257 0.000 2.888 127 T HA 0.493 4.844 4.350 0.002 0.000 0.288 127 T C -0.824 173.926 174.700 0.084 0.000 1.063 127 T CA -0.933 61.256 62.100 0.149 0.000 1.010 127 T CB 1.756 70.716 68.868 0.154 0.000 1.214 127 T HN 0.291 nan 8.240 nan 0.000 0.533 128 D N -0.181 120.221 120.400 0.003 0.000 2.505 128 D HA 0.411 5.052 4.640 0.002 0.000 0.249 128 D C -0.763 175.431 176.300 -0.178 0.000 1.082 128 D CA -0.653 53.297 54.000 -0.084 0.000 0.839 128 D CB 1.208 41.976 40.800 -0.054 0.000 1.317 128 D HN 0.347 nan 8.370 nan 0.000 0.497 129 R N 2.487 122.742 120.500 -0.407 0.000 2.343 129 R HA 0.452 4.793 4.340 0.002 0.000 0.320 129 R C -0.668 175.372 176.300 -0.434 0.000 0.956 129 R CA -0.560 55.225 56.100 -0.524 0.000 0.836 129 R CB 1.484 31.151 30.300 -1.055 0.000 1.151 129 R HN 0.367 nan 8.270 nan 0.000 0.450 130 T N 3.801 118.229 114.554 -0.210 0.000 2.756 130 T HA 0.168 4.519 4.350 0.002 0.000 0.290 130 T C 0.104 174.774 174.700 -0.049 0.000 0.985 130 T CA -0.618 61.417 62.100 -0.108 0.000 0.955 130 T CB 0.287 69.118 68.868 -0.061 0.000 0.930 130 T HN 0.470 nan 8.240 nan 0.000 0.451 131 N N 3.093 121.790 118.700 -0.006 0.000 2.714 131 N HA -0.139 4.602 4.740 0.002 0.000 0.253 131 N C -0.359 175.194 175.510 0.072 0.000 1.024 131 N CA 0.735 53.812 53.050 0.045 0.000 0.726 131 N CB -0.496 38.010 38.487 0.031 0.000 0.908 131 N HN 0.611 nan 8.380 nan 0.000 0.542 132 Q N -0.704 119.170 119.800 0.123 0.000 2.297 132 Q HA 0.550 4.891 4.340 0.002 0.000 0.269 132 Q C -2.254 173.909 176.000 0.272 0.000 1.051 132 Q CA -1.758 54.155 55.803 0.184 0.000 0.869 132 Q CB 0.871 29.706 28.738 0.162 0.000 1.346 132 Q HN 0.020 nan 8.270 nan 0.000 0.457 133 P HA -0.027 nan 4.420 nan 0.000 0.264 133 P C -0.603 176.764 177.300 0.111 0.000 1.183 133 P CA 0.589 63.778 63.100 0.147 0.000 0.763 133 P CB 0.591 32.389 31.700 0.162 0.000 0.807 134 S N 1.762 117.380 115.700 -0.135 0.000 2.705 134 S HA 0.372 4.843 4.470 0.002 0.000 0.280 134 S C 1.035 175.175 174.600 -0.767 0.000 1.174 134 S CA -0.792 57.083 58.200 -0.541 0.000 0.823 134 S CB 0.352 63.174 63.200 -0.630 0.000 1.162 134 S HN 0.356 nan 8.310 nan 0.000 0.487 135 I N -1.727 118.017 120.570 -1.377 0.000 2.850 135 I HA 0.153 4.324 4.170 0.002 0.000 0.266 135 I C 0.855 176.543 176.117 -0.715 0.000 1.257 135 I CA 0.950 61.560 61.300 -1.150 0.000 1.465 135 I CB -0.388 36.517 38.000 -1.824 0.000 1.091 135 I HN 0.263 nan 8.210 nan 0.000 0.467 136 K N 2.108 122.144 120.400 -0.606 0.000 2.726 136 K HA 0.432 4.753 4.320 0.002 0.000 0.209 136 K C 0.586 177.059 176.600 -0.211 0.000 1.082 136 K CA 0.437 56.516 56.287 -0.347 0.000 1.081 136 K CB 0.400 32.719 32.500 -0.302 0.000 0.830 136 K HN 0.542 nan 8.250 nan 0.000 0.470 137 G N 0.326 109.009 108.800 -0.194 0.000 2.681 137 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 137 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 137 G C -0.459 174.416 174.900 -0.041 0.000 1.353 137 G CA -0.605 44.441 45.100 -0.089 0.000 0.872 137 G HN -0.011 nan 8.290 nan 0.000 0.557 138 V N 1.124 121.046 119.914 0.014 0.000 2.493 138 V HA 0.427 4.548 4.120 0.002 0.000 0.292 138 V C 1.129 177.267 176.094 0.074 0.000 1.016 138 V CA 1.473 63.810 62.300 0.062 0.000 1.097 138 V CB 0.029 31.886 31.823 0.056 0.000 0.947 138 V HN 2.197 nan 8.190 nan 0.000 0.479 139 A N 4.367 127.280 122.820 0.156 0.000 2.610 139 A HA 0.787 5.108 4.320 0.002 0.000 0.291 139 A C -0.454 177.297 177.584 0.278 0.000 1.086 139 A CA -0.636 51.518 52.037 0.196 0.000 0.677 139 A CB 1.859 20.965 19.000 0.175 0.000 1.278 139 A HN 0.575 nan 8.150 nan 0.000 0.414 140 T N 1.690 116.363 114.554 0.198 0.000 2.794 140 T HA 0.718 5.069 4.350 0.002 0.000 0.280 140 T C -0.932 173.884 174.700 0.194 0.000 0.987 140 T CA 0.125 62.275 62.100 0.083 0.000 0.993 140 T CB -0.058 68.821 68.868 0.018 0.000 0.939 140 T HN 1.123 nan 8.240 nan 0.000 0.449 141 F N -0.693 119.269 119.950 0.020 0.000 2.703 141 F HA 0.721 5.249 4.527 0.002 0.000 0.308 141 F C -0.485 175.290 175.800 -0.043 0.000 1.126 141 F CA -1.261 56.736 58.000 -0.005 0.000 0.959 141 F CB 0.656 39.682 39.000 0.043 0.000 1.297 141 F HN 0.324 nan 8.300 nan 0.000 0.441 142 S N 0.954 116.695 115.700 0.069 0.000 2.617 142 S HA 0.480 4.951 4.470 0.002 0.000 0.269 142 S C -0.806 173.738 174.600 -0.092 0.000 1.292 142 S CA -0.770 57.415 58.200 -0.024 0.000 1.010 142 S CB 1.137 64.359 63.200 0.037 0.000 0.944 142 S HN 0.624 nan 8.310 nan 0.000 0.536 143 Q N 0.941 120.713 119.800 -0.046 0.000 2.333 143 Q HA 0.439 4.780 4.340 0.002 0.000 0.267 143 Q C -1.627 174.363 176.000 -0.017 0.000 1.012 143 Q CA -0.655 55.059 55.803 -0.148 0.000 0.824 143 Q CB 1.405 30.175 28.738 0.055 0.000 1.290 143 Q HN 0.549 nan 8.270 nan 0.000 0.449 144 Y N 0.754 120.770 120.300 -0.473 0.000 2.341 144 Y HA 0.442 4.993 4.550 0.002 0.000 0.337 144 Y C -0.840 174.606 175.900 -0.756 0.000 1.014 144 Y CA -1.695 55.984 58.100 -0.702 0.000 1.111 144 Y CB 0.830 38.523 38.460 -1.279 0.000 1.194 144 Y HN 0.546 nan 8.280 nan 0.000 0.462 145 W N 0.667 121.838 121.300 -0.214 0.000 2.739 145 W HA 0.660 5.321 4.660 0.002 0.000 0.331 145 W C -0.617 176.083 176.519 0.302 0.000 1.049 145 W CA -0.620 56.778 57.345 0.087 0.000 1.234 145 W CB 1.982 31.482 29.460 0.066 0.000 1.404 145 W HN 0.226 nan 8.180 nan 0.000 0.477 146 S N 1.608 117.743 115.700 0.726 0.000 2.449 146 S HA 0.701 5.172 4.470 0.002 0.000 0.310 146 S C -0.569 174.404 174.600 0.621 0.000 1.096 146 S CA -0.604 58.001 58.200 0.675 0.000 1.095 146 S CB 1.252 64.786 63.200 0.557 0.000 1.007 146 S HN 0.294 nan 8.310 nan 0.000 0.474 147 T N 3.287 118.203 114.554 0.603 0.000 2.847 147 T HA 0.359 4.710 4.350 0.002 0.000 0.291 147 T C 0.068 174.938 174.700 0.282 0.000 0.998 147 T CA -0.632 61.695 62.100 0.379 0.000 0.967 147 T CB 0.943 69.834 68.868 0.038 0.000 0.954 147 T HN 0.461 nan 8.240 nan 0.000 0.441 148 R N 1.705 122.305 120.500 0.166 0.000 2.698 148 R HA 0.141 4.482 4.340 0.002 0.000 0.266 148 R C 1.374 177.695 176.300 0.035 0.000 1.026 148 R CA 0.061 55.977 56.100 -0.307 0.000 1.102 148 R CB 0.451 30.568 30.300 -0.306 0.000 0.978 148 R HN 0.589 nan 8.270 nan 0.000 0.436 149 R N 0.259 120.739 120.500 -0.034 0.000 2.200 149 R HA 0.000 4.341 4.340 0.002 0.000 0.208 149 R C 0.070 176.493 176.300 0.205 0.000 1.033 149 R CA 0.934 57.083 56.100 0.081 0.000 1.000 149 R CB 0.268 30.583 30.300 0.025 0.000 0.906 149 R HN 0.637 nan 8.270 nan 0.000 0.462 150 S N 0.017 115.814 115.700 0.162 0.000 2.547 150 S HA 0.368 4.839 4.470 0.002 0.000 0.281 150 S C -0.829 173.783 174.600 0.021 0.000 1.118 150 S CA -1.167 57.108 58.200 0.125 0.000 0.947 150 S CB 2.429 65.657 63.200 0.046 0.000 1.053 150 S HN -0.064 nan 8.310 nan 0.000 0.482 151 K N 1.513 121.784 120.400 -0.216 0.000 2.527 151 K HA 0.197 4.518 4.320 0.002 0.000 0.278 151 K C 0.141 176.676 176.600 -0.108 0.000 0.981 151 K CA 0.216 56.298 56.287 -0.341 0.000 1.009 151 K CB 0.333 32.515 32.500 -0.531 0.000 0.895 151 K HN 0.653 nan 8.250 nan 0.000 0.493 152 R N 0.747 121.227 120.500 -0.034 0.000 2.604 152 R HA 0.115 4.456 4.340 0.002 0.000 0.270 152 R C -0.515 175.840 176.300 0.091 0.000 1.052 152 R CA -0.375 55.746 56.100 0.036 0.000 0.902 152 R CB 1.424 31.770 30.300 0.077 0.000 1.233 152 R HN 0.796 nan 8.270 nan 0.000 0.455 153 T N -1.429 113.163 114.554 0.063 0.000 3.145 153 T HA 0.251 4.602 4.350 0.002 0.000 0.281 153 T C -0.266 174.360 174.700 -0.123 0.000 1.003 153 T CA 0.183 62.341 62.100 0.096 0.000 0.901 153 T CB -0.004 68.935 68.868 0.118 0.000 1.112 153 T HN 0.511 nan 8.240 nan 0.000 0.535 154 S N -1.075 114.412 115.700 -0.354 0.000 2.565 154 S HA 0.877 5.348 4.470 0.002 0.000 0.269 154 S C -0.209 174.025 174.600 -0.609 0.000 1.153 154 S CA -0.269 57.454 58.200 -0.796 0.000 0.835 154 S CB 1.594 64.590 63.200 -0.341 0.000 1.122 154 S HN 1.414 nan 8.310 nan 0.000 0.462 155 G N 0.362 108.783 108.800 -0.632 0.000 2.340 155 G HA2 0.371 4.332 3.960 0.002 0.000 0.282 155 G HA3 0.371 4.332 3.960 0.002 0.000 0.282 155 G C -1.163 173.716 174.900 -0.034 0.000 1.312 155 G CA -0.245 44.739 45.100 -0.193 0.000 0.942 155 G HN 1.092 nan 8.290 nan 0.000 0.495 156 T N 0.627 115.241 114.554 0.101 0.000 2.824 156 T HA 0.658 5.009 4.350 0.002 0.000 0.280 156 T C 0.045 174.871 174.700 0.210 0.000 0.995 156 T CA -0.111 62.081 62.100 0.153 0.000 1.009 156 T CB 1.175 70.095 68.868 0.087 0.000 0.955 156 T HN 0.504 nan 8.240 nan 0.000 0.452 157 I N 2.525 123.211 120.570 0.193 0.000 2.354 157 I HA 0.212 4.383 4.170 0.002 0.000 0.286 157 I C 0.271 176.402 176.117 0.022 0.000 1.007 157 I CA -0.538 60.829 61.300 0.112 0.000 1.167 157 I CB 1.499 39.519 38.000 0.033 0.000 1.320 157 I HN 0.537 nan 8.210 nan 0.000 0.458 158 S N 5.318 121.024 115.700 0.009 0.000 3.919 158 S HA 0.070 4.541 4.470 0.002 0.000 0.245 158 S C 1.530 176.039 174.600 -0.151 0.000 1.344 158 S CA -0.469 57.691 58.200 -0.068 0.000 0.896 158 S CB 0.270 63.423 63.200 -0.079 0.000 1.557 158 S HN 0.478 nan 8.310 nan 0.000 0.468 159 V N 2.518 122.277 119.914 -0.258 0.000 2.282 159 V HA -0.222 3.899 4.120 0.002 0.000 0.249 159 V C 2.358 177.882 176.094 -0.950 0.000 1.057 159 V CA 2.193 64.147 62.300 -0.575 0.000 1.032 159 V CB -0.823 30.665 31.823 -0.559 0.000 0.645 159 V HN 0.695 nan 8.190 nan 0.000 0.447 160 S N 0.216 115.507 115.700 -0.683 0.000 2.399 160 S HA -0.185 4.286 4.470 0.002 0.000 0.231 160 S C 1.808 176.152 174.600 -0.427 0.000 1.022 160 S CA 1.426 59.286 58.200 -0.567 0.000 0.983 160 S CB -0.526 62.551 63.200 -0.205 0.000 0.803 160 S HN 0.639 nan 8.310 nan 0.000 0.480 161 N N 1.408 119.887 118.700 -0.369 0.000 2.104 161 N HA -0.113 4.628 4.740 0.002 0.000 0.190 161 N C 1.469 176.669 175.510 -0.516 0.000 1.024 161 N CA 1.329 54.160 53.050 -0.365 0.000 0.853 161 N CB -0.577 37.698 38.487 -0.354 0.000 1.008 161 N HN 0.563 nan 8.380 nan 0.000 0.424 162 H N -0.674 117.999 119.070 -0.661 0.000 2.353 162 H HA -0.053 4.504 4.556 0.002 0.000 0.300 162 H C 1.576 176.177 175.328 -1.211 0.000 1.090 162 H CA 0.992 56.461 56.048 -0.965 0.000 1.327 162 H CB -0.264 28.827 29.762 -1.119 0.000 1.383 162 H HN 0.175 nan 8.280 nan 0.000 0.508 163 F N 1.467 120.799 119.950 -1.032 0.000 2.095 163 F HA -0.142 4.386 4.527 0.001 0.000 0.298 163 F C 2.657 178.170 175.800 -0.477 0.000 1.104 163 F CA 0.909 58.363 58.000 -0.910 0.000 1.232 163 F CB -0.863 37.403 39.000 -1.224 0.000 0.987 163 F HN 0.041 nan 8.300 nan 0.000 0.475 164 R N -0.016 120.390 120.500 -0.156 0.000 2.083 164 R HA -0.138 4.203 4.340 0.002 0.000 0.237 164 R C 2.410 178.677 176.300 -0.053 0.000 1.137 164 R CA 1.370 57.454 56.100 -0.028 0.000 0.951 164 R CB -0.837 29.444 30.300 -0.031 0.000 0.851 164 R HN 0.258 nan 8.270 nan 0.000 0.434 165 A N 0.903 123.631 122.820 -0.153 0.000 1.883 165 A HA -0.191 4.130 4.320 0.002 0.000 0.217 165 A C 1.707 179.332 177.584 0.069 0.000 1.186 165 A CA 1.316 53.300 52.037 -0.088 0.000 0.624 165 A CB -0.831 18.069 19.000 -0.167 0.000 0.822 165 A HN 0.387 nan 8.150 nan 0.000 0.444 166 W N 0.186 121.453 121.300 -0.055 0.000 2.317 166 W HA -0.157 4.504 4.660 0.001 0.000 0.318 166 W C 2.289 178.718 176.519 -0.151 0.000 1.227 166 W CA 1.139 58.407 57.345 -0.129 0.000 1.269 166 W CB -1.394 27.976 29.460 -0.149 0.000 1.155 166 W HN 0.543 nan 8.180 nan 0.000 0.484 167 E N -0.235 120.056 120.200 0.152 0.000 2.110 167 E HA -0.159 4.192 4.350 0.002 0.000 0.193 167 E C 2.223 178.846 176.600 0.039 0.000 0.988 167 E CA 1.570 58.018 56.400 0.081 0.000 0.804 167 E CB -0.540 29.230 29.700 0.117 0.000 0.745 167 E HN 0.022 nan 8.360 nan 0.000 0.458 168 S N 0.658 116.379 115.700 0.035 0.000 2.402 168 S HA -0.104 4.366 4.470 0.002 0.000 0.233 168 S C 1.653 176.256 174.600 0.004 0.000 1.030 168 S CA 0.842 59.050 58.200 0.013 0.000 1.003 168 S CB -0.034 63.169 63.200 0.004 0.000 0.813 168 S HN 0.197 nan 8.310 nan 0.000 0.477 169 L N 0.281 121.507 121.223 0.005 0.000 2.611 169 L HA 0.261 4.602 4.340 0.002 0.000 0.229 169 L C 1.479 178.323 176.870 -0.045 0.000 1.137 169 L CA 0.297 55.126 54.840 -0.018 0.000 0.901 169 L CB -0.278 41.772 42.059 -0.015 0.000 1.098 169 L HN 0.439 nan 8.230 nan 0.000 0.456 170 G N 0.469 109.246 108.800 -0.037 0.000 2.143 170 G HA2 -0.320 3.641 3.960 0.002 0.000 0.248 170 G HA3 -0.320 3.641 3.960 0.002 0.000 0.248 170 G C 0.226 175.070 174.900 -0.092 0.000 0.991 170 G CA -0.087 44.988 45.100 -0.042 0.000 0.689 170 G HN 0.328 nan 8.290 nan 0.000 0.522 171 M N 1.743 121.226 119.600 -0.195 0.000 2.664 171 M HA 0.275 4.756 4.480 0.002 0.000 0.332 171 M C 0.120 176.275 176.300 -0.241 0.000 1.354 171 M CA -0.328 54.666 55.300 -0.509 0.000 1.399 171 M CB 0.006 31.956 32.600 -1.082 0.000 1.224 171 M HN 0.337 nan 8.290 nan 0.000 0.479 172 N N 2.521 121.249 118.700 0.047 0.000 2.530 172 N HA 0.554 5.295 4.740 0.002 0.000 0.277 172 N C -0.808 174.873 175.510 0.285 0.000 1.168 172 N CA -0.169 52.970 53.050 0.149 0.000 0.979 172 N CB 1.018 39.562 38.487 0.096 0.000 1.141 172 N HN 0.488 nan 8.380 nan 0.000 0.459 173 M N 0.602 120.317 119.600 0.191 0.000 2.598 173 M HA 0.470 4.951 4.480 0.002 0.000 0.317 173 M C 0.892 177.216 176.300 0.039 0.000 1.201 173 M CA -0.665 54.700 55.300 0.109 0.000 0.971 173 M CB 1.957 34.559 32.600 0.003 0.000 1.657 173 M HN 0.744 nan 8.290 nan 0.000 0.470 174 G N -0.179 108.624 108.800 0.004 0.000 2.849 174 G HA2 0.305 4.266 3.960 0.002 0.000 0.174 174 G HA3 0.305 4.266 3.960 0.002 0.000 0.174 174 G C -0.894 173.995 174.900 -0.018 0.000 1.370 174 G CA -0.536 44.563 45.100 -0.002 0.000 1.040 174 G HN 0.618 nan 8.290 nan 0.000 0.582 175 D N 1.391 121.787 120.400 -0.006 0.000 2.390 175 D HA 0.184 4.825 4.640 0.002 0.000 0.249 175 D C 0.615 176.930 176.300 0.026 0.000 1.144 175 D CA 0.048 54.043 54.000 -0.008 0.000 0.880 175 D CB 0.987 41.792 40.800 0.009 0.000 1.182 175 D HN -0.079 nan 8.370 nan 0.000 0.451 176 M N 2.574 122.158 119.600 -0.026 0.000 2.284 176 M HA -0.092 4.388 4.480 0.002 0.000 0.351 176 M C 0.660 177.099 176.300 0.231 0.000 1.443 176 M CA 0.420 55.725 55.300 0.009 0.000 1.031 176 M CB -0.170 32.201 32.600 -0.383 0.000 1.893 176 M HN 0.546 nan 8.290 nan 0.000 0.456 177 Y N 2.107 122.532 120.300 0.208 0.000 2.500 177 Y HA 0.272 4.823 4.550 0.002 0.000 0.284 177 Y C 0.478 176.564 175.900 0.309 0.000 1.118 177 Y CA 0.555 58.782 58.100 0.212 0.000 1.241 177 Y CB 0.848 39.357 38.460 0.081 0.000 1.171 177 Y HN 0.735 nan 8.280 nan 0.000 0.540 178 E N -0.090 120.388 120.200 0.463 0.000 2.388 178 E HA 0.468 4.819 4.350 0.002 0.000 0.281 178 E C -2.302 174.557 176.600 0.432 0.000 1.046 178 E CA -0.773 55.797 56.400 0.285 0.000 0.825 178 E CB 2.061 31.833 29.700 0.121 0.000 1.243 178 E HN -0.090 nan 8.360 nan 0.000 0.438 179 V N 1.706 121.837 119.914 0.361 0.000 2.733 179 V HA 0.945 5.066 4.120 0.002 0.000 0.306 179 V C -1.831 174.391 176.094 0.213 0.000 1.084 179 V CA 0.326 62.849 62.300 0.371 0.000 0.905 179 V CB 1.490 33.617 31.823 0.506 0.000 1.010 179 V HN 0.876 nan 8.190 nan 0.000 0.424 180 A N 6.532 129.468 122.820 0.194 0.000 2.532 180 A HA 0.614 4.935 4.320 0.002 0.000 0.296 180 A C -1.461 176.234 177.584 0.185 0.000 1.058 180 A CA -0.503 51.648 52.037 0.191 0.000 0.729 180 A CB 1.545 20.649 19.000 0.173 0.000 1.285 180 A HN 1.123 nan 8.150 nan 0.000 0.396 181 L N 2.245 123.585 121.223 0.195 0.000 2.462 181 L HA 0.501 4.842 4.340 0.002 0.000 0.272 181 L C -0.515 176.513 176.870 0.262 0.000 1.166 181 L CA 1.359 56.295 54.840 0.159 0.000 0.880 181 L CB 0.321 42.459 42.059 0.131 0.000 1.142 181 L HN 0.815 nan 8.230 nan 0.000 0.473 182 T N 4.392 119.071 114.554 0.208 0.000 2.916 182 T HA 0.471 4.822 4.350 0.002 0.000 0.298 182 T C -0.644 174.198 174.700 0.237 0.000 1.031 182 T CA -0.436 61.798 62.100 0.223 0.000 0.993 182 T CB 2.204 71.121 68.868 0.081 0.000 1.045 182 T HN 0.320 nan 8.240 nan 0.000 0.454 183 V N 2.705 122.816 119.914 0.328 0.000 2.384 183 V HA 0.517 4.638 4.120 0.002 0.000 0.287 183 V C 0.037 176.234 176.094 0.171 0.000 1.020 183 V CA -0.671 61.802 62.300 0.288 0.000 0.850 183 V CB 1.472 33.512 31.823 0.360 0.000 0.987 183 V HN 0.883 nan 8.190 nan 0.000 0.436 184 E N 3.025 123.271 120.200 0.076 0.000 2.195 184 E HA 0.724 5.075 4.350 0.002 0.000 0.271 184 E C -0.224 176.198 176.600 -0.298 0.000 0.923 184 E CA -0.568 55.776 56.400 -0.093 0.000 0.790 184 E CB 2.048 31.768 29.700 0.034 0.000 1.155 184 E HN 0.804 nan 8.360 nan 0.000 0.402 185 G N 2.427 110.954 108.800 -0.455 0.000 2.513 185 G HA2 0.404 4.365 3.960 0.002 0.000 0.317 185 G HA3 0.404 4.365 3.960 0.002 0.000 0.317 185 G C -2.058 172.793 174.900 -0.082 0.000 1.277 185 G CA -0.458 44.369 45.100 -0.454 0.000 0.955 185 G HN 0.444 nan 8.290 nan 0.000 0.484 186 Y N 1.306 121.556 120.300 -0.083 0.000 2.327 186 Y HA 0.368 4.919 4.550 0.002 0.000 0.325 186 Y C 0.582 176.510 175.900 0.047 0.000 0.999 186 Y CA -0.594 57.492 58.100 -0.022 0.000 1.195 186 Y CB 1.239 39.668 38.460 -0.052 0.000 1.132 186 Y HN 0.791 nan 8.280 nan 0.000 0.455 187 Q N 3.263 122.800 119.800 -0.440 0.000 2.443 187 Q HA -0.213 4.128 4.340 0.002 0.000 0.337 187 Q C -0.530 175.421 176.000 -0.082 0.000 1.401 187 Q CA 1.328 56.921 55.803 -0.351 0.000 0.943 187 Q CB -1.351 27.017 28.738 -0.618 0.000 1.177 187 Q HN 0.769 nan 8.270 nan 0.000 0.394 188 S N -2.742 113.013 115.700 0.092 0.000 2.703 188 S HA 0.813 5.284 4.470 0.002 0.000 0.273 188 S C -0.742 174.011 174.600 0.255 0.000 1.178 188 S CA -0.564 57.743 58.200 0.179 0.000 0.838 188 S CB 2.358 65.720 63.200 0.271 0.000 1.178 188 S HN 0.114 nan 8.310 nan 0.000 0.494 189 S N -1.265 114.446 115.700 0.018 0.000 2.661 189 S HA 1.050 5.521 4.470 0.002 0.000 0.285 189 S C 0.015 174.082 174.600 -0.888 0.000 1.138 189 S CA -0.185 57.735 58.200 -0.468 0.000 0.855 189 S CB 1.366 64.395 63.200 -0.284 0.000 1.136 189 S HN 1.926 nan 8.310 nan 0.000 0.484 190 G N 0.603 108.506 108.800 -1.495 0.000 2.343 190 G HA2 0.471 4.432 3.960 0.002 0.000 0.289 190 G HA3 0.471 4.432 3.960 0.002 0.000 0.289 190 G C -1.349 172.668 174.900 -1.472 0.000 1.295 190 G CA -0.029 44.286 45.100 -1.309 0.000 0.869 190 G HN 1.376 nan 8.290 nan 0.000 0.522 191 S N -1.498 113.712 115.700 -0.817 0.000 2.638 191 S HA 1.030 5.501 4.470 0.002 0.000 0.274 191 S C -0.499 174.091 174.600 -0.016 0.000 1.157 191 S CA 0.157 58.151 58.200 -0.344 0.000 0.826 191 S CB 1.762 64.834 63.200 -0.214 0.000 1.139 191 S HN 2.620 nan 8.310 nan 0.000 0.474 192 A N 0.889 123.786 122.820 0.128 0.000 2.566 192 A HA 0.774 5.095 4.320 0.002 0.000 0.297 192 A C -1.577 176.045 177.584 0.063 0.000 1.059 192 A CA -0.658 51.494 52.037 0.193 0.000 0.691 192 A CB 1.467 20.715 19.000 0.413 0.000 1.282 192 A HN 0.818 nan 8.150 nan 0.000 0.401 193 N N 1.309 120.042 118.700 0.055 0.000 2.524 193 N HA 0.452 5.193 4.740 0.002 0.000 0.261 193 N C -1.377 174.087 175.510 -0.077 0.000 0.998 193 N CA -0.228 52.819 53.050 -0.006 0.000 0.915 193 N CB 1.554 40.084 38.487 0.071 0.000 1.187 193 N HN 0.339 nan 8.380 nan 0.000 0.507 194 V N 6.165 125.877 119.914 -0.336 0.000 2.338 194 V HA 0.067 4.188 4.120 0.002 0.000 0.255 194 V C 0.486 176.399 176.094 -0.302 0.000 1.082 194 V CA -0.252 61.769 62.300 -0.465 0.000 0.951 194 V CB -0.985 30.323 31.823 -0.858 0.000 1.102 194 V HN 0.682 nan 8.190 nan 0.000 0.489 195 Y N 2.204 122.441 120.300 -0.105 0.000 2.523 195 Y HA 0.424 4.975 4.550 0.001 0.000 0.279 195 Y C 1.000 176.871 175.900 -0.048 0.000 1.139 195 Y CA -0.111 57.949 58.100 -0.066 0.000 1.296 195 Y CB 0.227 38.661 38.460 -0.044 0.000 1.045 195 Y HN 0.475 nan 8.280 nan 0.000 0.538 196 S N 1.114 116.637 115.700 -0.296 0.000 2.575 196 S HA 0.563 5.034 4.470 0.002 0.000 0.278 196 S C -1.826 172.708 174.600 -0.110 0.000 1.139 196 S CA -0.739 57.386 58.200 -0.125 0.000 0.954 196 S CB 1.031 64.189 63.200 -0.071 0.000 1.054 196 S HN 0.437 nan 8.310 nan 0.000 0.483 197 N N 2.495 121.169 118.700 -0.042 0.000 3.049 197 N HA 0.250 4.991 4.740 0.002 0.000 0.241 197 N C -1.932 173.583 175.510 0.008 0.000 1.323 197 N CA -0.149 52.908 53.050 0.012 0.000 0.824 197 N CB 1.286 39.769 38.487 -0.007 0.000 1.557 197 N HN 0.421 nan 8.380 nan 0.000 0.612 198 T N 2.909 117.539 114.554 0.127 0.000 2.815 198 T HA 0.389 4.740 4.350 0.002 0.000 0.289 198 T C -0.616 174.239 174.700 0.259 0.000 1.000 198 T CA -0.424 61.810 62.100 0.223 0.000 0.958 198 T CB 0.957 69.919 68.868 0.156 0.000 0.944 198 T HN 0.395 nan 8.240 nan 0.000 0.442 199 L N 4.585 126.027 121.223 0.366 0.000 2.260 199 L HA 0.520 4.861 4.340 0.002 0.000 0.289 199 L C -0.062 176.886 176.870 0.131 0.000 1.057 199 L CA -0.142 54.829 54.840 0.218 0.000 0.811 199 L CB 0.213 42.385 42.059 0.189 0.000 1.184 199 L HN 0.487 nan 8.230 nan 0.000 0.429 200 R N 5.831 126.392 120.500 0.101 0.000 2.393 200 R HA 0.618 4.958 4.340 0.002 0.000 0.310 200 R C -1.029 175.309 176.300 0.063 0.000 0.968 200 R CA -0.578 55.565 56.100 0.071 0.000 0.867 200 R CB 1.495 31.832 30.300 0.062 0.000 1.124 200 R HN 0.641 nan 8.270 nan 0.000 0.450 201 I N 3.559 124.164 120.570 0.058 0.000 2.411 201 I HA 0.150 4.321 4.170 0.002 0.000 0.284 201 I C -0.249 175.895 176.117 0.046 0.000 1.012 201 I CA -0.623 60.716 61.300 0.065 0.000 1.119 201 I CB 1.525 39.584 38.000 0.098 0.000 1.261 201 I HN 0.686 nan 8.210 nan 0.000 0.448 202 N N 5.001 123.722 118.700 0.035 0.000 2.747 202 N HA -0.194 4.547 4.740 0.002 0.000 0.249 202 N C 0.952 176.476 175.510 0.023 0.000 1.107 202 N CA 1.280 54.344 53.050 0.024 0.000 0.707 202 N CB -1.008 37.493 38.487 0.022 0.000 1.054 202 N HN 1.171 nan 8.380 nan 0.000 0.555 203 G N -1.112 107.703 108.800 0.026 0.000 2.205 203 G HA2 -0.350 3.611 3.960 0.002 0.000 0.261 203 G HA3 -0.350 3.611 3.960 0.002 0.000 0.261 203 G C -0.093 174.826 174.900 0.032 0.000 0.980 203 G CA 0.489 45.605 45.100 0.027 0.000 0.632 203 G HN 0.636 nan 8.290 nan 0.000 0.533 204 N N 2.272 120.991 118.700 0.033 0.000 2.422 204 N HA 0.535 5.276 4.740 0.002 0.000 0.266 204 N C -2.841 172.693 175.510 0.039 0.000 1.007 204 N CA -1.588 51.482 53.050 0.033 0.000 0.941 204 N CB 1.753 40.256 38.487 0.026 0.000 1.115 204 N HN 0.114 nan 8.380 nan 0.000 0.492 205 P HA 0.055 nan 4.420 nan 0.000 0.271 205 P C -0.038 177.280 177.300 0.029 0.000 1.218 205 P CA -0.528 62.610 63.100 0.065 0.000 0.780 205 P CB 0.655 32.410 31.700 0.091 0.000 0.901 206 L N 0.000 121.212 121.223 -0.019 0.000 2.949 206 L HA 0.000 4.341 4.340 0.002 0.000 0.249 206 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 206 L CB 0.000 41.716 42.059 -0.571 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502