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 2h8q_1_D DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGTVNGHE FEIEGEGEGR PYEGHNTVKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYMKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEAS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER TEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.077 176.094 -0.029 0.000 1.182 7 V CA 0.000 62.311 62.300 0.018 0.000 1.235 7 V CB 0.000 31.860 31.823 0.061 0.000 1.184 8 I N 4.980 125.585 120.570 0.057 0.000 2.241 8 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 8 I C 0.363 176.594 176.117 0.190 0.000 1.145 8 I CA -0.300 61.039 61.300 0.066 0.000 1.261 8 I CB 0.458 38.521 38.000 0.106 0.000 1.475 8 I HN 0.243 nan 8.210 nan 0.000 0.533 9 K N 2.827 123.271 120.400 0.074 0.000 2.276 9 K HA 0.037 4.357 4.320 -0.000 0.000 0.259 9 K C 0.995 177.764 176.600 0.282 0.000 1.001 9 K CA -0.181 56.190 56.287 0.141 0.000 0.927 9 K CB 0.312 32.861 32.500 0.082 0.000 0.969 9 K HN 0.207 nan 8.250 nan 0.000 0.490 10 E N 0.149 120.519 120.200 0.283 0.000 2.401 10 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 10 E C -0.412 176.396 176.600 0.347 0.000 1.023 10 E CA 0.679 57.290 56.400 0.352 0.000 0.859 10 E CB -0.325 29.491 29.700 0.194 0.000 0.780 10 E HN 0.448 nan 8.360 nan 0.000 0.523 11 F N -0.082 119.973 119.950 0.175 0.000 2.585 11 F HA 0.559 5.086 4.527 -0.000 0.000 0.319 11 F C -0.860 175.025 175.800 0.141 0.000 1.165 11 F CA -0.906 57.199 58.000 0.175 0.000 0.949 11 F CB 1.183 40.262 39.000 0.132 0.000 1.218 11 F HN -0.167 nan 8.300 nan 0.000 0.453 12 M N 5.233 124.391 119.600 -0.737 0.000 2.622 12 M HA 0.562 5.042 4.480 -0.000 0.000 0.276 12 M C -1.242 174.751 176.300 -0.512 0.000 1.265 12 M CA -0.764 54.241 55.300 -0.491 0.000 0.850 12 M CB 3.051 35.514 32.600 -0.229 0.000 1.720 12 M HN 0.647 nan 8.290 nan 0.000 0.465 13 R N 0.487 120.884 120.500 -0.171 0.000 2.837 13 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 13 R C -1.470 174.934 176.300 0.173 0.000 0.993 13 R CA -0.600 55.488 56.100 -0.020 0.000 0.931 13 R CB 2.719 33.001 30.300 -0.030 0.000 1.206 13 R HN 0.695 nan 8.270 nan 0.000 0.474 14 F N -1.627 118.327 119.950 0.007 0.000 2.664 14 F HA 0.684 5.211 4.527 -0.000 0.000 0.317 14 F C -1.271 174.464 175.800 -0.109 0.000 1.108 14 F CA -1.298 56.650 58.000 -0.087 0.000 0.957 14 F CB 1.562 40.353 39.000 -0.349 0.000 1.365 14 F HN 0.106 nan 8.300 nan 0.000 0.475 15 K N 1.296 121.727 120.400 0.051 0.000 2.371 15 K HA 0.763 5.083 4.320 -0.000 0.000 0.251 15 K C -1.822 174.898 176.600 0.200 0.000 0.934 15 K CA -1.108 55.201 56.287 0.037 0.000 0.798 15 K CB 2.754 35.273 32.500 0.031 0.000 1.204 15 K HN 0.649 nan 8.250 nan 0.000 0.427 16 V N 2.464 122.523 119.914 0.241 0.000 2.925 16 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 16 V C -1.620 174.632 176.094 0.264 0.000 1.104 16 V CA -0.698 61.821 62.300 0.365 0.000 0.954 16 V CB 1.991 34.186 31.823 0.620 0.000 1.022 16 V HN 0.801 nan 8.190 nan 0.000 0.427 17 R N 6.277 126.941 120.500 0.274 0.000 2.574 17 R HA 0.693 5.033 4.340 -0.000 0.000 0.288 17 R C -1.693 174.745 176.300 0.229 0.000 1.004 17 R CA -0.686 55.542 56.100 0.213 0.000 0.895 17 R CB 1.990 32.373 30.300 0.138 0.000 1.191 17 R HN 0.851 nan 8.270 nan 0.000 0.444 18 M N 3.598 123.340 119.600 0.237 0.000 2.327 18 M HA 0.389 4.869 4.480 -0.000 0.000 0.298 18 M C -1.527 174.799 176.300 0.043 0.000 1.065 18 M CA -0.430 54.979 55.300 0.182 0.000 0.916 18 M CB 2.325 35.134 32.600 0.348 0.000 1.630 18 M HN 0.655 nan 8.290 nan 0.000 0.442 19 E N 3.082 123.245 120.200 -0.061 0.000 2.129 19 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 19 E C -0.571 175.821 176.600 -0.346 0.000 0.900 19 E CA -0.622 55.666 56.400 -0.186 0.000 0.755 19 E CB 2.111 31.742 29.700 -0.115 0.000 1.117 19 E HN 0.870 nan 8.360 nan 0.000 0.410 20 G N 1.370 109.645 108.800 -0.875 0.000 2.658 20 G HA2 0.638 4.598 3.960 -0.000 0.000 0.292 20 G HA3 0.638 4.598 3.960 -0.000 0.000 0.292 20 G C -0.874 173.531 174.900 -0.824 0.000 1.320 20 G CA -0.428 44.059 45.100 -1.022 0.000 0.933 20 G HN 0.301 nan 8.290 nan 0.000 0.476 21 T N -0.120 114.400 114.554 -0.057 0.000 2.991 21 T HA 0.505 4.855 4.350 -0.000 0.000 0.303 21 T C -1.061 173.861 174.700 0.370 0.000 1.015 21 T CA -0.308 61.918 62.100 0.210 0.000 1.007 21 T CB 1.762 70.686 68.868 0.093 0.000 1.034 21 T HN 0.462 nan 8.240 nan 0.000 0.446 22 V N 3.988 124.120 119.914 0.364 0.000 2.447 22 V HA 0.400 4.520 4.120 -0.000 0.000 0.292 22 V C -0.117 176.065 176.094 0.146 0.000 1.021 22 V CA -1.088 61.264 62.300 0.086 0.000 0.850 22 V CB 1.221 32.658 31.823 -0.643 0.000 1.005 22 V HN 0.988 nan 8.190 nan 0.000 0.426 23 N N 4.159 122.956 118.700 0.163 0.000 2.688 23 N HA -0.203 4.537 4.740 -0.000 0.000 0.258 23 N C 1.215 176.822 175.510 0.162 0.000 1.016 23 N CA 1.754 54.896 53.050 0.153 0.000 0.747 23 N CB -0.920 37.654 38.487 0.144 0.000 0.895 23 N HN 1.505 nan 8.380 nan 0.000 0.543 24 G N -1.100 107.792 108.800 0.153 0.000 2.184 24 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 24 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 24 G C -0.194 174.825 174.900 0.197 0.000 0.975 24 G CA 0.665 45.850 45.100 0.142 0.000 0.642 24 G HN 0.826 nan 8.290 nan 0.000 0.536 25 H N 1.476 120.657 119.070 0.185 0.000 2.541 25 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 25 H C -0.060 175.497 175.328 0.381 0.000 1.043 25 H CA -0.346 55.851 56.048 0.249 0.000 1.232 25 H CB 0.692 30.617 29.762 0.271 0.000 1.406 25 H HN 0.496 nan 8.280 nan 0.000 0.469 26 E N 5.078 125.200 120.200 -0.131 0.000 2.349 26 E HA 0.278 4.628 4.350 -0.000 0.000 0.265 26 E C -0.609 176.076 176.600 0.140 0.000 1.064 26 E CA -0.335 56.058 56.400 -0.013 0.000 0.886 26 E CB 1.443 31.089 29.700 -0.091 0.000 1.036 26 E HN 0.467 nan 8.360 nan 0.000 0.413 27 F N -1.699 118.267 119.950 0.027 0.000 2.773 27 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 27 F C -1.259 174.600 175.800 0.098 0.000 1.160 27 F CA -1.129 56.929 58.000 0.098 0.000 0.920 27 F CB 1.389 40.529 39.000 0.232 0.000 1.323 27 F HN 0.213 nan 8.300 nan 0.000 0.457 28 E N 1.716 122.060 120.200 0.239 0.000 2.331 28 E HA 0.707 5.057 4.350 -0.000 0.000 0.275 28 E C -1.549 175.213 176.600 0.270 0.000 0.895 28 E CA -0.823 55.660 56.400 0.139 0.000 0.753 28 E CB 3.464 33.206 29.700 0.070 0.000 1.216 28 E HN 0.607 nan 8.360 nan 0.000 0.434 29 I N 1.159 121.889 120.570 0.267 0.000 2.785 29 I HA 0.394 4.564 4.170 -0.000 0.000 0.302 29 I C -0.625 175.608 176.117 0.193 0.000 1.069 29 I CA -0.705 60.764 61.300 0.282 0.000 1.045 29 I CB 2.365 40.616 38.000 0.418 0.000 1.236 29 I HN 0.427 nan 8.210 nan 0.000 0.429 30 E N 1.602 121.878 120.200 0.128 0.000 2.293 30 E HA 0.773 5.123 4.350 -0.000 0.000 0.270 30 E C -0.801 175.819 176.600 0.034 0.000 0.879 30 E CA -0.573 55.880 56.400 0.089 0.000 0.756 30 E CB 2.646 32.389 29.700 0.072 0.000 1.208 30 E HN 0.796 nan 8.360 nan 0.000 0.428 31 G N 1.506 110.323 108.800 0.030 0.000 2.682 31 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 31 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 31 G C -1.404 173.463 174.900 -0.055 0.000 1.425 31 G CA -0.604 44.477 45.100 -0.031 0.000 0.807 31 G HN 0.383 nan 8.290 nan 0.000 0.482 32 E N -1.029 119.080 120.200 -0.151 0.000 2.321 32 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 32 E C -0.529 175.783 176.600 -0.480 0.000 0.902 32 E CA -0.893 55.331 56.400 -0.292 0.000 0.758 32 E CB 2.652 32.249 29.700 -0.172 0.000 1.213 32 E HN 0.859 nan 8.360 nan 0.000 0.426 33 G N 1.290 109.467 108.800 -1.038 0.000 2.727 33 G HA2 0.694 4.654 3.960 -0.000 0.000 0.289 33 G HA3 0.694 4.654 3.960 -0.000 0.000 0.289 33 G C -1.325 173.039 174.900 -0.893 0.000 1.418 33 G CA -0.562 43.894 45.100 -1.074 0.000 0.818 33 G HN 0.575 nan 8.290 nan 0.000 0.486 34 E N -1.877 118.111 120.200 -0.352 0.000 2.422 34 E HA 0.657 5.007 4.350 -0.000 0.000 0.280 34 E C -0.511 176.081 176.600 -0.013 0.000 1.091 34 E CA -0.606 55.720 56.400 -0.122 0.000 0.849 34 E CB 1.377 31.060 29.700 -0.028 0.000 1.353 34 E HN 1.680 nan 8.360 nan 0.000 0.449 35 G N 0.317 109.116 108.800 -0.002 0.000 2.427 35 G HA2 0.394 4.354 3.960 -0.000 0.000 0.306 35 G HA3 0.394 4.354 3.960 -0.000 0.000 0.306 35 G C -1.531 173.576 174.900 0.344 0.000 1.280 35 G CA -1.026 44.208 45.100 0.223 0.000 0.837 35 G HN 0.353 nan 8.290 nan 0.000 0.482 36 R N 1.116 121.902 120.500 0.476 0.000 2.505 36 R HA 0.296 4.636 4.340 -0.000 0.000 0.284 36 R C -1.911 174.576 176.300 0.311 0.000 1.324 36 R CA -1.589 54.746 56.100 0.391 0.000 1.432 36 R CB 2.037 32.582 30.300 0.409 0.000 1.107 36 R HN 0.195 nan 8.270 nan 0.000 0.587 37 P HA -0.235 nan 4.420 nan 0.000 0.220 37 P C 0.367 177.482 177.300 -0.308 0.000 1.155 37 P CA 1.714 64.615 63.100 -0.330 0.000 0.880 37 P CB 0.078 31.366 31.700 -0.687 0.000 0.790 38 Y N -1.185 119.160 120.300 0.076 0.000 2.544 38 Y HA 0.055 4.605 4.550 -0.000 0.000 0.286 38 Y C 2.079 178.031 175.900 0.087 0.000 1.141 38 Y CA 0.534 58.680 58.100 0.076 0.000 1.299 38 Y CB -0.919 37.582 38.460 0.068 0.000 1.030 38 Y HN 0.096 nan 8.280 nan 0.000 0.543 39 E N -0.604 119.731 120.200 0.226 0.000 2.415 39 E HA 0.218 4.568 4.350 -0.000 0.000 0.197 39 E C 1.147 177.743 176.600 -0.007 0.000 1.007 39 E CA 0.418 56.938 56.400 0.199 0.000 0.890 39 E CB 0.359 30.276 29.700 0.361 0.000 0.891 39 E HN 0.356 nan 8.360 nan 0.000 0.496 40 G N 2.163 110.941 108.800 -0.036 0.000 2.341 40 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.278 40 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.278 40 G C -0.691 173.934 174.900 -0.458 0.000 1.111 40 G CA -0.103 44.885 45.100 -0.188 0.000 0.982 40 G HN 0.242 nan 8.290 nan 0.000 0.502 41 H N 0.196 119.338 119.070 0.120 0.000 2.865 41 H HA 0.619 5.175 4.556 -0.000 0.000 0.362 41 H C -0.075 175.274 175.328 0.035 0.000 1.114 41 H CA -0.191 55.904 56.048 0.077 0.000 1.208 41 H CB 2.246 32.149 29.762 0.236 0.000 1.727 41 H HN 0.655 nan 8.280 nan 0.000 0.534 42 N N 0.565 119.277 118.700 0.020 0.000 2.745 42 N HA 0.242 4.982 4.740 -0.000 0.000 0.256 42 N C -1.278 174.257 175.510 0.042 0.000 1.268 42 N CA -0.549 52.452 53.050 -0.081 0.000 0.887 42 N CB 2.674 40.798 38.487 -0.605 0.000 1.575 42 N HN 0.562 nan 8.380 nan 0.000 0.496 43 T N -2.473 112.157 114.554 0.126 0.000 2.903 43 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 43 T C -1.012 173.764 174.700 0.126 0.000 1.093 43 T CA -0.744 61.466 62.100 0.183 0.000 1.002 43 T CB 1.540 70.545 68.868 0.229 0.000 1.127 43 T HN 0.780 nan 8.240 nan 0.000 0.488 44 V N 0.595 120.594 119.914 0.141 0.000 3.087 44 V HA 0.869 4.989 4.120 -0.000 0.000 0.306 44 V C -1.857 174.258 176.094 0.035 0.000 1.187 44 V CA -0.978 61.355 62.300 0.055 0.000 0.999 44 V CB 2.234 34.219 31.823 0.269 0.000 1.049 44 V HN 1.325 nan 8.190 nan 0.000 0.431 45 K N 5.649 126.024 120.400 -0.041 0.000 2.463 45 K HA 0.725 5.045 4.320 -0.000 0.000 0.255 45 K C -1.917 174.641 176.600 -0.071 0.000 0.942 45 K CA -0.678 55.582 56.287 -0.044 0.000 0.814 45 K CB 1.549 34.022 32.500 -0.046 0.000 1.122 45 K HN 0.619 nan 8.250 nan 0.000 0.425 46 L N 2.210 123.386 121.223 -0.078 0.000 2.319 46 L HA 0.629 4.969 4.340 -0.000 0.000 0.267 46 L C -0.605 176.241 176.870 -0.040 0.000 1.011 46 L CA -0.847 53.946 54.840 -0.079 0.000 0.818 46 L CB 1.315 43.336 42.059 -0.063 0.000 1.316 46 L HN 0.734 nan 8.230 nan 0.000 0.432 47 K N 0.288 120.701 120.400 0.022 0.000 2.525 47 K HA 0.577 4.897 4.320 -0.000 0.000 0.254 47 K C -1.363 175.310 176.600 0.121 0.000 0.934 47 K CA -0.684 55.625 56.287 0.037 0.000 0.802 47 K CB 1.358 33.862 32.500 0.006 0.000 1.295 47 K HN 0.296 nan 8.250 nan 0.000 0.433 48 V N 4.037 124.040 119.914 0.148 0.000 2.415 48 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 48 V C 1.816 177.997 176.094 0.146 0.000 1.042 48 V CA 0.675 63.099 62.300 0.206 0.000 1.000 48 V CB 0.231 32.196 31.823 0.235 0.000 1.015 48 V HN 1.125 nan 8.190 nan 0.000 0.478 49 T N 1.147 115.792 114.554 0.153 0.000 3.022 49 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 49 T C 0.374 175.141 174.700 0.111 0.000 1.060 49 T CA 0.031 62.196 62.100 0.108 0.000 1.013 49 T CB 0.166 69.088 68.868 0.089 0.000 0.982 49 T HN 0.602 nan 8.240 nan 0.000 0.508 50 K N -0.605 119.886 120.400 0.151 0.000 2.562 50 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 50 K C 0.502 177.224 176.600 0.204 0.000 0.938 50 K CA -0.123 56.246 56.287 0.137 0.000 0.840 50 K CB 1.113 33.671 32.500 0.097 0.000 1.390 50 K HN 0.187 nan 8.250 nan 0.000 0.428 51 G N 1.117 110.021 108.800 0.174 0.000 2.166 51 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 51 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 51 G C 0.336 175.442 174.900 0.344 0.000 0.986 51 G CA 0.323 45.566 45.100 0.238 0.000 0.683 51 G HN 0.910 nan 8.290 nan 0.000 0.527 52 G N 0.069 108.995 108.800 0.210 0.000 2.537 52 G HA2 0.674 4.634 3.960 -0.000 0.000 0.273 52 G HA3 0.674 4.634 3.960 -0.000 0.000 0.273 52 G C -1.307 173.645 174.900 0.086 0.000 1.189 52 G CA -0.356 44.821 45.100 0.129 0.000 0.881 52 G HN 0.336 nan 8.290 nan 0.000 0.535 53 P HA 0.282 nan 4.420 nan 0.000 0.278 53 P C -0.155 177.072 177.300 -0.122 0.000 1.238 53 P CA -0.499 62.590 63.100 -0.019 0.000 0.794 53 P CB 1.067 32.753 31.700 -0.022 0.000 0.955 54 L N 4.009 125.082 121.223 -0.249 0.000 2.453 54 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 54 L C -1.261 175.236 176.870 -0.621 0.000 1.182 54 L CA -1.355 53.112 54.840 -0.621 0.000 0.858 54 L CB 0.037 41.411 42.059 -1.141 0.000 1.120 54 L HN 0.315 nan 8.230 nan 0.000 0.474 55 P HA 0.086 nan 4.420 nan 0.000 0.253 55 P C -0.777 176.369 177.300 -0.257 0.000 1.459 55 P CA 0.250 63.131 63.100 -0.366 0.000 0.908 55 P CB -0.234 31.293 31.700 -0.288 0.000 1.470 56 F N -2.722 117.065 119.950 -0.273 0.000 2.715 56 F HA 0.798 5.325 4.527 -0.000 0.000 0.318 56 F C -0.787 174.844 175.800 -0.282 0.000 1.141 56 F CA -2.581 55.245 58.000 -0.290 0.000 0.950 56 F CB 0.341 39.129 39.000 -0.354 0.000 1.374 56 F HN -0.222 nan 8.300 nan 0.000 0.477 57 A N 2.557 125.345 122.820 -0.053 0.000 2.545 57 A HA 0.031 4.351 4.320 -0.000 0.000 0.253 57 A C 0.770 178.341 177.584 -0.022 0.000 1.074 57 A CA -0.056 51.910 52.037 -0.119 0.000 0.760 57 A CB -0.483 18.453 19.000 -0.108 0.000 1.005 57 A HN 1.052 nan 8.150 nan 0.000 0.506 58 W N 2.949 124.057 121.300 -0.320 0.000 2.363 58 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 58 W C 0.483 177.048 176.519 0.076 0.000 1.212 58 W CA 1.957 59.209 57.345 -0.155 0.000 1.260 58 W CB -0.145 29.157 29.460 -0.264 0.000 1.131 58 W HN 0.852 nan 8.180 nan 0.000 0.530 59 D N 1.325 121.762 120.400 0.061 0.000 2.220 59 D HA -0.268 4.372 4.640 -0.000 0.000 0.198 59 D C 1.954 178.451 176.300 0.329 0.000 1.001 59 D CA 2.391 56.461 54.000 0.118 0.000 0.875 59 D CB -0.729 39.957 40.800 -0.191 0.000 0.921 59 D HN 0.521 nan 8.370 nan 0.000 0.454 60 I N -2.444 118.274 120.570 0.246 0.000 2.830 60 I HA -0.087 4.083 4.170 -0.000 0.000 0.263 60 I C 1.867 178.207 176.117 0.371 0.000 1.230 60 I CA 0.792 62.380 61.300 0.481 0.000 1.480 60 I CB -0.186 38.022 38.000 0.347 0.000 1.095 60 I HN -0.093 nan 8.210 nan 0.000 0.455 61 L N 0.947 122.155 121.223 -0.026 0.000 2.354 61 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 61 L C 2.895 179.632 176.870 -0.222 0.000 1.091 61 L CA 0.859 55.504 54.840 -0.326 0.000 0.828 61 L CB -0.459 41.171 42.059 -0.715 0.000 0.973 61 L HN 0.417 nan 8.230 nan 0.000 0.461 62 S N 1.523 117.255 115.700 0.053 0.000 2.368 62 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 62 S C -0.549 174.211 174.600 0.266 0.000 1.044 62 S CA 1.482 59.907 58.200 0.376 0.000 1.062 62 S CB -1.844 61.730 63.200 0.625 0.000 0.931 62 S HN 0.227 nan 8.310 nan 0.000 0.440 63 P HA 0.117 nan 4.420 nan 0.000 0.242 63 P C 0.653 177.977 177.300 0.040 0.000 1.197 63 P CA 0.573 63.701 63.100 0.047 0.000 0.765 63 P CB -0.105 31.573 31.700 -0.037 0.000 0.936 64 Q N -1.327 118.456 119.800 -0.029 0.000 2.360 64 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 64 Q C 0.435 176.386 176.000 -0.082 0.000 0.915 64 Q CA 0.203 56.019 55.803 0.023 0.000 0.943 64 Q CB -0.339 28.364 28.738 -0.057 0.000 1.064 64 Q HN 0.338 nan 8.270 nan 0.000 0.511 70 K N 0.418 120.796 120.400 -0.038 0.000 2.160 70 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 70 K C 1.793 178.378 176.600 -0.026 0.000 1.047 70 K CA 1.588 57.837 56.287 -0.064 0.000 0.930 70 K CB -0.199 32.134 32.500 -0.278 0.000 0.720 70 K HN 0.465 nan 8.250 nan 0.000 0.450 71 V N 0.593 120.534 119.914 0.045 0.000 2.867 71 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 71 V C 0.762 176.690 176.094 -0.278 0.000 1.099 71 V CA 1.479 63.688 62.300 -0.152 0.000 1.122 71 V CB -0.332 31.231 31.823 -0.432 0.000 0.708 71 V HN 0.282 nan 8.190 nan 0.000 0.490 72 Y N -0.921 119.297 120.300 -0.137 0.000 2.470 72 Y HA 0.297 4.847 4.550 -0.000 0.000 0.284 72 Y C 0.773 176.591 175.900 -0.137 0.000 1.188 72 Y CA -0.476 57.556 58.100 -0.114 0.000 1.269 72 Y CB -0.279 38.147 38.460 -0.058 0.000 1.094 72 Y HN -0.011 nan 8.280 nan 0.000 0.518 73 V N 2.084 121.980 119.914 -0.031 0.000 2.488 73 V HA 0.053 4.173 4.120 -0.000 0.000 0.277 73 V C 0.261 176.250 176.094 -0.175 0.000 1.046 73 V CA -1.128 61.080 62.300 -0.153 0.000 0.986 73 V CB 0.846 32.514 31.823 -0.257 0.000 0.989 73 V HN 0.223 nan 8.190 nan 0.000 0.475 74 K N 4.678 124.958 120.400 -0.200 0.000 2.297 74 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 74 K C -0.643 175.841 176.600 -0.193 0.000 1.053 74 K CA 0.006 56.228 56.287 -0.109 0.000 0.940 74 K CB 0.376 32.847 32.500 -0.047 0.000 1.019 74 K HN 0.797 nan 8.250 nan 0.000 0.475 75 H N 2.768 121.828 119.070 -0.018 0.000 2.529 75 H HA 0.380 4.936 4.556 -0.000 0.000 0.348 75 H C -2.145 173.175 175.328 -0.012 0.000 1.152 75 H CA -1.760 54.269 56.048 -0.032 0.000 1.202 75 H CB 1.334 31.051 29.762 -0.076 0.000 1.562 75 H HN 0.647 nan 8.280 nan 0.000 0.515 76 P HA 0.053 nan 4.420 nan 0.000 0.270 76 P C 0.305 177.646 177.300 0.068 0.000 1.223 76 P CA -0.144 62.996 63.100 0.067 0.000 0.785 76 P CB 0.703 32.432 31.700 0.049 0.000 0.923 77 A N 2.173 125.034 122.820 0.069 0.000 1.892 77 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 77 A C 1.419 179.028 177.584 0.043 0.000 1.188 77 A CA 2.159 54.229 52.037 0.057 0.000 0.631 77 A CB -1.288 17.746 19.000 0.057 0.000 0.822 77 A HN 0.700 nan 8.150 nan 0.000 0.447 78 D N -0.818 119.621 120.400 0.065 0.000 2.325 78 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 78 D C 0.110 176.436 176.300 0.044 0.000 1.122 78 D CA 0.052 54.093 54.000 0.068 0.000 0.850 78 D CB -0.373 40.502 40.800 0.125 0.000 0.921 78 D HN 0.451 nan 8.370 nan 0.000 0.513 79 I N 1.363 121.910 120.570 -0.038 0.000 2.411 79 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 79 I C -2.359 173.615 176.117 -0.238 0.000 1.012 79 I CA -2.468 58.720 61.300 -0.187 0.000 1.119 79 I CB 1.913 39.679 38.000 -0.389 0.000 1.261 79 I HN -0.381 nan 8.210 nan 0.000 0.448 80 P HA -0.099 nan 4.420 nan 0.000 0.261 80 P C -0.367 176.705 177.300 -0.380 0.000 1.173 80 P CA 0.167 63.139 63.100 -0.213 0.000 0.760 80 P CB 0.478 32.098 31.700 -0.133 0.000 0.783 81 D N 2.422 122.622 120.400 -0.335 0.000 3.057 81 D HA -0.010 4.630 4.640 -0.000 0.000 0.246 81 D C 1.130 177.244 176.300 -0.310 0.000 1.238 81 D CA -0.575 53.141 54.000 -0.475 0.000 0.949 81 D CB -0.917 39.511 40.800 -0.620 0.000 1.086 81 D HN 0.266 nan 8.370 nan 0.000 0.487 82 Y N 1.556 121.601 120.300 -0.426 0.000 2.038 82 Y HA -0.418 4.132 4.550 -0.000 0.000 0.266 82 Y C 1.778 177.465 175.900 -0.355 0.000 1.220 82 Y CA 2.202 60.103 58.100 -0.330 0.000 1.107 82 Y CB -0.248 38.031 38.460 -0.302 0.000 0.932 82 Y HN 0.254 nan 8.280 nan 0.000 0.500 83 M N 0.130 119.465 119.600 -0.441 0.000 2.086 83 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 83 M C 2.190 178.328 176.300 -0.270 0.000 1.067 83 M CA 1.803 56.681 55.300 -0.705 0.000 1.116 83 M CB -0.450 31.692 32.600 -0.763 0.000 1.348 83 M HN 0.109 nan 8.290 nan 0.000 0.407 84 K N -0.188 120.152 120.400 -0.100 0.000 1.991 84 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 84 K C 1.748 178.414 176.600 0.111 0.000 1.049 84 K CA 1.645 57.997 56.287 0.108 0.000 0.932 84 K CB -0.549 31.938 32.500 -0.021 0.000 0.717 84 K HN 0.287 nan 8.250 nan 0.000 0.441 85 L N 1.048 122.233 121.223 -0.064 0.000 2.137 85 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 85 L C 2.450 179.245 176.870 -0.124 0.000 1.085 85 L CA 1.540 56.332 54.840 -0.079 0.000 0.760 85 L CB -0.994 40.995 42.059 -0.117 0.000 0.893 85 L HN 0.283 nan 8.230 nan 0.000 0.434 86 S N -0.720 114.815 115.700 -0.275 0.000 2.500 86 S HA -0.073 4.397 4.470 -0.000 0.000 0.239 86 S C 0.647 175.075 174.600 -0.287 0.000 0.989 86 S CA 0.080 58.066 58.200 -0.357 0.000 0.951 86 S CB -0.700 62.176 63.200 -0.540 0.000 0.759 86 S HN 0.214 nan 8.310 nan 0.000 0.523 87 F N 2.678 122.650 119.950 0.036 0.000 2.418 87 F HA 0.370 4.897 4.527 -0.000 0.000 0.341 87 F C -1.188 174.650 175.800 0.063 0.000 1.120 87 F CA -2.037 56.026 58.000 0.105 0.000 1.232 87 F CB 1.183 40.298 39.000 0.191 0.000 1.175 87 F HN 0.022 nan 8.300 nan 0.000 0.569 88 P HA 0.008 nan 4.420 nan 0.000 0.267 88 P C 0.394 177.861 177.300 0.278 0.000 1.289 88 P CA 0.338 63.689 63.100 0.418 0.000 0.866 88 P CB 0.300 32.148 31.700 0.248 0.000 1.309 89 E N 0.649 120.891 120.200 0.069 0.000 2.204 89 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 89 E C 1.355 177.900 176.600 -0.092 0.000 0.989 89 E CA 1.115 57.519 56.400 0.007 0.000 0.824 89 E CB -1.234 28.456 29.700 -0.017 0.000 0.756 89 E HN 0.247 nan 8.360 nan 0.000 0.477 90 G N 1.330 109.874 108.800 -0.426 0.000 2.632 90 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.224 90 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.224 90 G C -0.243 174.472 174.900 -0.307 0.000 1.341 90 G CA -0.049 44.501 45.100 -0.916 0.000 0.880 90 G HN 0.471 nan 8.290 nan 0.000 0.566 91 F N -2.422 117.283 119.950 -0.409 0.000 2.715 91 F HA 0.891 5.418 4.527 -0.000 0.000 0.318 91 F C -0.305 175.469 175.800 -0.045 0.000 1.141 91 F CA -1.472 56.414 58.000 -0.190 0.000 0.950 91 F CB 1.251 40.157 39.000 -0.157 0.000 1.374 91 F HN 0.583 nan 8.300 nan 0.000 0.477 92 K N 1.324 121.845 120.400 0.201 0.000 2.166 92 K HA 0.417 4.737 4.320 -0.000 0.000 0.245 92 K C -1.599 175.225 176.600 0.374 0.000 0.967 92 K CA -0.755 55.581 56.287 0.082 0.000 0.863 92 K CB 2.364 34.864 32.500 -0.001 0.000 1.107 92 K HN 0.842 nan 8.250 nan 0.000 0.436 93 W N 1.423 122.767 121.300 0.072 0.000 3.022 93 W HA 0.522 5.182 4.660 -0.000 0.000 0.335 93 W C -1.320 175.144 176.519 -0.092 0.000 1.133 93 W CA -0.594 56.781 57.345 0.050 0.000 1.219 93 W CB 1.117 30.711 29.460 0.224 0.000 1.409 93 W HN 0.556 nan 8.180 nan 0.000 0.507 94 E N 2.599 122.925 120.200 0.209 0.000 2.343 94 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 94 E C -1.282 175.384 176.600 0.111 0.000 0.895 94 E CA -1.107 55.316 56.400 0.037 0.000 0.767 94 E CB 3.646 33.300 29.700 -0.077 0.000 1.248 94 E HN 0.442 nan 8.360 nan 0.000 0.440 95 R N 1.316 121.837 120.500 0.035 0.000 2.643 95 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 95 R C -1.975 174.230 176.300 -0.158 0.000 1.037 95 R CA -0.552 55.526 56.100 -0.037 0.000 0.894 95 R CB 1.808 32.170 30.300 0.103 0.000 1.238 95 R HN 0.327 nan 8.270 nan 0.000 0.459 96 V N 4.633 124.421 119.914 -0.210 0.000 2.495 96 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 96 V C -0.207 175.685 176.094 -0.337 0.000 1.031 96 V CA -0.632 61.530 62.300 -0.230 0.000 0.871 96 V CB 1.830 33.553 31.823 -0.168 0.000 0.988 96 V HN 0.717 nan 8.190 nan 0.000 0.432 97 M N 4.823 124.211 119.600 -0.352 0.000 2.125 97 M HA 0.488 4.968 4.480 -0.000 0.000 0.321 97 M C -0.738 175.395 176.300 -0.280 0.000 0.983 97 M CA -0.374 54.641 55.300 -0.475 0.000 0.934 97 M CB 1.350 33.587 32.600 -0.606 0.000 1.542 97 M HN 0.498 nan 8.290 nan 0.000 0.424 98 N N 3.716 122.245 118.700 -0.285 0.000 2.546 98 N HA 0.387 5.127 4.740 -0.000 0.000 0.238 98 N C -1.368 174.032 175.510 -0.183 0.000 0.984 98 N CA -0.064 52.902 53.050 -0.140 0.000 0.935 98 N CB 0.766 39.201 38.487 -0.087 0.000 1.122 98 N HN 0.397 nan 8.380 nan 0.000 0.510 99 F N 0.920 120.834 119.950 -0.060 0.000 2.384 99 F HA 0.116 4.643 4.527 -0.000 0.000 0.338 99 F C 2.114 177.895 175.800 -0.031 0.000 1.103 99 F CA -0.774 57.188 58.000 -0.063 0.000 1.157 99 F CB 1.027 40.057 39.000 0.050 0.000 1.167 99 F HN 0.475 nan 8.300 nan 0.000 0.529 100 E N 0.306 120.574 120.200 0.112 0.000 2.219 100 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 100 E C 0.669 177.387 176.600 0.196 0.000 0.998 100 E CA 1.850 58.332 56.400 0.136 0.000 0.818 100 E CB -0.384 29.383 29.700 0.111 0.000 0.741 100 E HN 0.700 nan 8.360 nan 0.000 0.477 101 D N -0.847 119.741 120.400 0.313 0.000 2.328 101 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 101 D C 1.292 177.668 176.300 0.126 0.000 1.072 101 D CA 0.482 54.621 54.000 0.232 0.000 0.850 101 D CB 0.666 41.625 40.800 0.265 0.000 0.922 101 D HN 0.401 nan 8.370 nan 0.000 0.516 102 G N -0.731 108.126 108.800 0.094 0.000 2.231 102 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 102 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 102 G C 0.697 175.513 174.900 -0.140 0.000 0.996 102 G CA -0.199 44.895 45.100 -0.010 0.000 0.645 102 G HN 0.724 nan 8.290 nan 0.000 0.498 103 G N -0.137 108.513 108.800 -0.250 0.000 2.380 103 G HA2 0.550 4.510 3.960 -0.000 0.000 0.242 103 G HA3 0.550 4.510 3.960 -0.000 0.000 0.242 103 G C -0.205 174.470 174.900 -0.374 0.000 1.298 103 G CA 0.735 45.270 45.100 -0.940 0.000 0.878 103 G HN 1.134 nan 8.290 nan 0.000 0.542 104 V N 2.575 122.204 119.914 -0.475 0.000 2.638 104 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 104 V C -0.323 175.698 176.094 -0.121 0.000 1.052 104 V CA -0.704 61.510 62.300 -0.144 0.000 0.885 104 V CB 1.951 33.697 31.823 -0.128 0.000 0.999 104 V HN 0.589 nan 8.190 nan 0.000 0.424 105 V N 3.216 123.108 119.914 -0.037 0.000 2.588 105 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 105 V C 0.020 175.945 176.094 -0.281 0.000 1.042 105 V CA -0.450 61.734 62.300 -0.193 0.000 0.877 105 V CB 2.463 34.133 31.823 -0.255 0.000 0.996 105 V HN 1.028 nan 8.190 nan 0.000 0.425 106 T N 1.665 116.020 114.554 -0.332 0.000 2.807 106 T HA 0.849 5.199 4.350 -0.000 0.000 0.279 106 T C -0.859 173.634 174.700 -0.344 0.000 0.993 106 T CA -0.649 61.284 62.100 -0.278 0.000 0.970 106 T CB 1.582 70.339 68.868 -0.186 0.000 0.950 106 T HN 0.411 nan 8.240 nan 0.000 0.441 107 V N 2.051 121.800 119.914 -0.275 0.000 2.789 107 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 107 V C 0.047 175.967 176.094 -0.290 0.000 1.073 107 V CA -0.817 61.329 62.300 -0.256 0.000 0.921 107 V CB 1.979 33.708 31.823 -0.157 0.000 1.009 107 V HN 1.087 nan 8.190 nan 0.000 0.426 108 T N 3.605 117.945 114.554 -0.355 0.000 2.881 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 108 T C -1.124 173.248 174.700 -0.547 0.000 0.990 108 T CA -0.347 61.513 62.100 -0.401 0.000 0.976 108 T CB 1.280 70.003 68.868 -0.242 0.000 0.970 108 T HN 0.767 nan 8.240 nan 0.000 0.438 109 Q N 3.516 122.840 119.800 -0.793 0.000 2.372 109 Q HA 0.345 4.685 4.340 -0.000 0.000 0.273 109 Q C -1.827 173.837 176.000 -0.559 0.000 1.078 109 Q CA -0.584 54.715 55.803 -0.840 0.000 0.806 109 Q CB 2.366 30.045 28.738 -1.765 0.000 1.332 109 Q HN 0.761 nan 8.270 nan 0.000 0.435 110 D N 1.596 121.785 120.400 -0.352 0.000 2.391 110 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 110 D C -1.260 174.927 176.300 -0.187 0.000 1.069 110 D CA -0.141 53.718 54.000 -0.235 0.000 0.831 110 D CB 1.458 42.183 40.800 -0.124 0.000 1.204 110 D HN 0.345 nan 8.370 nan 0.000 0.503 111 S N 1.660 117.182 115.700 -0.296 0.000 2.456 111 S HA 0.534 5.004 4.470 -0.000 0.000 0.316 111 S C -0.606 174.014 174.600 0.034 0.000 1.089 111 S CA -0.621 57.470 58.200 -0.181 0.000 1.101 111 S CB 1.564 64.275 63.200 -0.815 0.000 0.995 111 S HN 0.441 nan 8.310 nan 0.000 0.468 112 S N 2.406 118.288 115.700 0.302 0.000 2.704 112 S HA 0.661 5.131 4.470 -0.000 0.000 0.296 112 S C -1.102 173.847 174.600 0.582 0.000 1.138 112 S CA -0.849 57.586 58.200 0.391 0.000 0.875 112 S CB 1.034 64.368 63.200 0.225 0.000 1.151 112 S HN 0.581 nan 8.310 nan 0.000 0.500 113 L N 1.868 123.375 121.223 0.473 0.000 2.313 113 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 113 L C -1.104 175.842 176.870 0.126 0.000 1.013 113 L CA -0.203 54.793 54.840 0.259 0.000 0.816 113 L CB 1.597 43.751 42.059 0.159 0.000 1.236 113 L HN 0.665 nan 8.230 nan 0.000 0.419 114 Q N 1.016 120.839 119.800 0.039 0.000 2.285 114 Q HA 0.311 4.651 4.340 -0.000 0.000 0.269 114 Q C 0.175 176.164 176.000 -0.018 0.000 1.030 114 Q CA -0.368 55.451 55.803 0.027 0.000 0.788 114 Q CB 1.488 30.254 28.738 0.046 0.000 1.266 114 Q HN 0.914 nan 8.270 nan 0.000 0.438 115 D N 0.042 120.437 120.400 -0.008 0.000 2.713 115 D HA -0.090 4.550 4.640 -0.000 0.000 0.231 115 D C 1.205 177.475 176.300 -0.050 0.000 1.173 115 D CA 1.692 55.681 54.000 -0.018 0.000 0.628 115 D CB -1.829 38.968 40.800 -0.005 0.000 1.033 115 D HN 2.310 nan 8.370 nan 0.000 0.419 116 G N -2.665 106.081 108.800 -0.090 0.000 2.179 116 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.260 116 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.260 116 G C 0.824 175.575 174.900 -0.249 0.000 0.977 116 G CA 1.104 46.111 45.100 -0.154 0.000 0.641 116 G HN 2.035 nan 8.290 nan 0.000 0.533 117 C N 0.874 120.053 119.300 -0.201 0.000 2.408 117 C HA 0.766 5.226 4.460 -0.000 0.000 0.321 117 C C 0.759 175.661 174.990 -0.146 0.000 1.245 117 C CA -1.568 57.334 59.018 -0.194 0.000 1.523 117 C CB -0.381 27.324 27.740 -0.058 0.000 2.178 117 C HN 0.308 nan 8.230 nan 0.000 0.488 118 F N 5.771 125.706 119.950 -0.024 0.000 2.518 118 F HA 0.401 4.928 4.527 -0.000 0.000 0.359 118 F C 0.763 176.534 175.800 -0.049 0.000 1.118 118 F CA -0.156 57.820 58.000 -0.040 0.000 1.287 118 F CB 0.518 39.467 39.000 -0.086 0.000 1.132 118 F HN 0.278 nan 8.300 nan 0.000 0.587 119 I N 4.400 125.136 120.570 0.276 0.000 2.448 119 I HA 0.176 4.346 4.170 -0.000 0.000 0.281 119 I C -0.943 175.381 176.117 0.344 0.000 1.027 119 I CA -1.063 60.358 61.300 0.202 0.000 1.111 119 I CB 0.540 38.641 38.000 0.168 0.000 1.236 119 I HN 0.350 nan 8.210 nan 0.000 0.452 120 Y N 3.844 124.263 120.300 0.198 0.000 2.326 120 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 120 Y C 0.601 176.560 175.900 0.098 0.000 1.023 120 Y CA -1.359 56.812 58.100 0.119 0.000 1.143 120 Y CB 1.129 39.703 38.460 0.190 0.000 1.183 120 Y HN 0.296 nan 8.280 nan 0.000 0.485 121 K N 2.268 122.761 120.400 0.156 0.000 2.358 121 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 121 K C -0.930 175.640 176.600 -0.050 0.000 0.956 121 K CA -0.893 55.434 56.287 0.065 0.000 0.834 121 K CB 1.835 34.352 32.500 0.029 0.000 1.102 121 K HN 0.385 nan 8.250 nan 0.000 0.431 122 V N 2.028 121.932 119.914 -0.017 0.000 2.656 122 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 122 V C -0.449 175.606 176.094 -0.065 0.000 1.051 122 V CA -1.100 61.139 62.300 -0.101 0.000 0.893 122 V CB 1.768 33.570 31.823 -0.035 0.000 0.999 122 V HN 0.775 nan 8.190 nan 0.000 0.426 123 K N 3.627 123.960 120.400 -0.111 0.000 2.270 123 K HA 0.722 5.042 4.320 -0.000 0.000 0.255 123 K C -1.508 175.096 176.600 0.006 0.000 0.936 123 K CA -0.455 55.792 56.287 -0.066 0.000 0.809 123 K CB 2.581 35.029 32.500 -0.087 0.000 1.131 123 K HN 0.651 nan 8.250 nan 0.000 0.427 124 F N 3.899 123.756 119.950 -0.155 0.000 2.588 124 F HA 0.488 5.015 4.527 -0.000 0.000 0.318 124 F C -1.508 174.240 175.800 -0.087 0.000 1.155 124 F CA -0.829 57.104 58.000 -0.112 0.000 0.967 124 F CB 1.081 40.038 39.000 -0.072 0.000 1.236 124 F HN 0.346 nan 8.300 nan 0.000 0.455 125 I N 5.642 126.171 120.570 -0.069 0.000 2.439 125 I HA 0.455 4.625 4.170 -0.000 0.000 0.283 125 I C -0.098 175.942 176.117 -0.127 0.000 1.023 125 I CA -0.810 60.477 61.300 -0.022 0.000 1.100 125 I CB 1.818 39.792 38.000 -0.043 0.000 1.238 125 I HN 0.748 nan 8.210 nan 0.000 0.445 126 G N 6.077 114.936 108.800 0.098 0.000 2.422 126 G HA2 0.651 4.611 3.960 -0.000 0.000 0.317 126 G HA3 0.651 4.611 3.960 -0.000 0.000 0.317 126 G C -0.617 174.393 174.900 0.183 0.000 1.210 126 G CA -0.454 44.768 45.100 0.203 0.000 0.930 126 G HN 0.493 nan 8.290 nan 0.000 0.468 127 V N 0.531 120.447 119.914 0.003 0.000 3.130 127 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 127 V C 0.420 176.347 176.094 -0.278 0.000 1.158 127 V CA -1.121 61.149 62.300 -0.049 0.000 1.029 127 V CB 1.830 33.621 31.823 -0.054 0.000 1.057 127 V HN 0.771 nan 8.190 nan 0.000 0.436 128 N N -0.165 118.444 118.700 -0.150 0.000 2.776 128 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 128 N C -0.923 174.440 175.510 -0.246 0.000 1.111 128 N CA 0.979 53.921 53.050 -0.180 0.000 0.711 128 N CB -1.578 36.788 38.487 -0.201 0.000 1.065 128 N HN 0.760 nan 8.380 nan 0.000 0.556 129 F N 0.921 120.832 119.950 -0.065 0.000 2.424 129 F HA 0.369 4.896 4.527 -0.000 0.000 0.356 129 F C -1.365 174.403 175.800 -0.052 0.000 1.110 129 F CA -1.774 56.173 58.000 -0.088 0.000 1.161 129 F CB 0.886 39.796 39.000 -0.150 0.000 1.115 129 F HN -0.066 nan 8.300 nan 0.000 0.507 130 P HA -0.034 nan 4.420 nan 0.000 0.265 130 P C 0.570 177.903 177.300 0.054 0.000 1.193 130 P CA 0.191 63.330 63.100 0.064 0.000 0.765 130 P CB 0.808 32.535 31.700 0.045 0.000 0.823 131 S N 1.513 117.234 115.700 0.036 0.000 2.419 131 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 131 S C 1.161 175.760 174.600 -0.001 0.000 1.016 131 S CA 1.439 59.652 58.200 0.021 0.000 0.974 131 S CB -0.692 62.519 63.200 0.019 0.000 0.786 131 S HN 0.594 nan 8.310 nan 0.000 0.492 132 D N 1.209 121.605 120.400 -0.006 0.000 2.349 132 D HA 0.218 4.858 4.640 -0.000 0.000 0.214 132 D C 0.923 177.194 176.300 -0.049 0.000 1.063 132 D CA 0.134 54.119 54.000 -0.024 0.000 0.847 132 D CB -0.542 40.248 40.800 -0.017 0.000 0.933 132 D HN 0.437 nan 8.370 nan 0.000 0.513 133 G N 1.749 110.519 108.800 -0.051 0.000 2.651 133 G HA2 0.256 4.216 3.960 -0.000 0.000 0.260 133 G HA3 0.256 4.216 3.960 -0.000 0.000 0.260 133 G C -1.408 173.377 174.900 -0.192 0.000 1.216 133 G CA -0.881 44.150 45.100 -0.116 0.000 0.913 133 G HN -0.095 nan 8.290 nan 0.000 0.535 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 1.878 179.011 177.300 -0.278 0.000 1.148 134 P CA 0.633 63.517 63.100 -0.360 0.000 0.822 134 P CB 0.065 31.431 31.700 -0.557 0.000 0.784 135 V N -0.272 119.470 119.914 -0.287 0.000 2.255 135 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 135 V C 2.544 178.520 176.094 -0.196 0.000 1.038 135 V CA 1.717 63.848 62.300 -0.282 0.000 1.008 135 V CB -1.154 30.308 31.823 -0.601 0.000 0.645 135 V HN 0.013 nan 8.190 nan 0.000 0.449 136 M N -0.316 119.188 119.600 -0.161 0.000 2.279 136 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 136 M C 1.823 178.074 176.300 -0.081 0.000 1.062 136 M CA 1.339 56.590 55.300 -0.081 0.000 1.099 136 M CB -1.021 31.560 32.600 -0.033 0.000 1.394 136 M HN 0.358 nan 8.290 nan 0.000 0.426 137 Q N 0.508 120.248 119.800 -0.101 0.000 2.282 137 Q HA 0.133 4.473 4.340 -0.000 0.000 0.206 137 Q C -0.162 175.775 176.000 -0.105 0.000 0.878 137 Q CA -0.006 55.743 55.803 -0.091 0.000 0.944 137 Q CB 0.327 29.015 28.738 -0.084 0.000 1.100 137 Q HN 0.487 nan 8.270 nan 0.000 0.509 138 K N 0.961 121.282 120.400 -0.131 0.000 3.419 138 K HA -0.200 4.120 4.320 -0.000 0.000 0.272 138 K C -0.081 176.442 176.600 -0.129 0.000 0.973 138 K CA 0.549 56.747 56.287 -0.148 0.000 0.749 138 K CB -1.232 31.173 32.500 -0.157 0.000 1.403 138 K HN 0.212 nan 8.250 nan 0.000 0.456 139 K N 0.245 120.565 120.400 -0.132 0.000 2.399 139 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 139 K C 0.673 177.211 176.600 -0.103 0.000 1.023 139 K CA 0.263 56.485 56.287 -0.108 0.000 1.127 139 K CB 0.756 33.189 32.500 -0.112 0.000 0.856 139 K HN 0.479 nan 8.250 nan 0.000 0.514 140 T N -1.655 112.827 114.554 -0.120 0.000 2.918 140 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 140 T C 0.358 174.997 174.700 -0.101 0.000 1.001 140 T CA -0.682 61.352 62.100 -0.110 0.000 1.041 140 T CB 1.164 69.955 68.868 -0.130 0.000 1.028 140 T HN -0.005 nan 8.240 nan 0.000 0.511 141 M N 2.244 121.795 119.600 -0.081 0.000 3.287 141 M HA 0.390 4.870 4.480 -0.000 0.000 0.336 141 M C 0.518 176.809 176.300 -0.015 0.000 1.573 141 M CA -0.236 55.043 55.300 -0.034 0.000 0.609 141 M CB 0.585 33.177 32.600 -0.013 0.000 1.421 141 M HN 1.337 nan 8.290 nan 0.000 0.476 142 G N 0.480 109.244 108.800 -0.060 0.000 2.787 142 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.685 142 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.685 142 G C -1.259 173.604 174.900 -0.061 0.000 1.437 142 G CA -0.927 44.165 45.100 -0.013 0.000 0.872 142 G HN 0.589 nan 8.290 nan 0.000 0.566 143 W N 0.709 122.094 121.300 0.140 0.000 2.381 143 W HA 0.589 5.249 4.660 -0.000 0.000 0.329 143 W C 0.912 177.485 176.519 0.090 0.000 1.157 143 W CA -0.687 56.723 57.345 0.109 0.000 1.240 143 W CB 0.767 30.266 29.460 0.065 0.000 1.199 143 W HN 0.540 nan 8.180 nan 0.000 0.579 144 E N 0.986 121.395 120.200 0.348 0.000 2.391 144 E HA 0.322 4.672 4.350 -0.000 0.000 0.255 144 E C 0.038 176.733 176.600 0.159 0.000 1.187 144 E CA -0.151 56.381 56.400 0.220 0.000 0.941 144 E CB 0.569 30.361 29.700 0.154 0.000 1.010 144 E HN 0.476 nan 8.360 nan 0.000 0.458 145 A N 1.163 124.036 122.820 0.088 0.000 2.407 145 A HA 0.365 4.685 4.320 -0.000 0.000 0.248 145 A C 0.220 177.783 177.584 -0.036 0.000 1.082 145 A CA -0.044 52.006 52.037 0.022 0.000 0.785 145 A CB 0.203 19.216 19.000 0.021 0.000 1.020 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 S N 0.097 115.736 115.700 -0.103 0.000 2.667 146 S HA 0.825 5.295 4.470 -0.000 0.000 0.292 146 S C -0.597 173.913 174.600 -0.149 0.000 1.126 146 S CA -0.590 57.522 58.200 -0.148 0.000 0.881 146 S CB 1.766 64.807 63.200 -0.264 0.000 1.132 146 S HN 0.711 nan 8.310 nan 0.000 0.492 147 T N 1.298 115.771 114.554 -0.136 0.000 2.864 147 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 147 T C -0.897 173.761 174.700 -0.070 0.000 1.011 147 T CA -0.456 61.586 62.100 -0.097 0.000 0.975 147 T CB 1.099 69.907 68.868 -0.099 0.000 0.962 147 T HN 0.736 nan 8.240 nan 0.000 0.448 148 E N 2.548 122.683 120.200 -0.108 0.000 2.283 148 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 148 E C -0.066 176.435 176.600 -0.164 0.000 1.027 148 E CA -0.915 55.390 56.400 -0.158 0.000 0.843 148 E CB 0.693 30.250 29.700 -0.238 0.000 1.062 148 E HN 0.247 nan 8.360 nan 0.000 0.401 149 R N 5.441 125.808 120.500 -0.221 0.000 2.215 149 R HA 0.259 4.599 4.340 -0.000 0.000 0.336 149 R C -1.581 174.428 176.300 -0.486 0.000 0.996 149 R CA -0.526 55.270 56.100 -0.506 0.000 0.847 149 R CB -0.342 29.802 30.300 -0.260 0.000 1.127 149 R HN 0.454 nan 8.270 nan 0.000 0.465 150 L N 6.256 127.036 121.223 -0.738 0.000 2.331 150 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 150 L C -0.579 176.037 176.870 -0.424 0.000 1.022 150 L CA -0.850 53.637 54.840 -0.588 0.000 0.812 150 L CB 1.285 42.900 42.059 -0.740 0.000 1.257 150 L HN 0.607 nan 8.230 nan 0.000 0.435 151 Y N 0.284 120.404 120.300 -0.300 0.000 2.604 151 Y HA 0.716 5.266 4.550 -0.000 0.000 0.331 151 Y C -3.164 172.680 175.900 -0.092 0.000 1.158 151 Y CA -2.531 55.478 58.100 -0.151 0.000 1.056 151 Y CB 1.080 39.489 38.460 -0.084 0.000 1.330 151 Y HN 0.325 nan 8.280 nan 0.000 0.457 152 P HA 0.498 nan 4.420 nan 0.000 0.284 152 P C -1.195 176.121 177.300 0.027 0.000 1.253 152 P CA -0.200 62.839 63.100 -0.102 0.000 0.800 152 P CB 2.009 33.679 31.700 -0.051 0.000 0.961 153 R N 2.090 122.559 120.500 -0.052 0.000 2.579 153 R HA 0.292 4.632 4.340 -0.000 0.000 0.260 153 R C -0.799 175.494 176.300 -0.012 0.000 1.103 153 R CA -0.147 55.975 56.100 0.036 0.000 0.942 153 R CB 0.057 30.468 30.300 0.185 0.000 1.251 153 R HN 0.417 nan 8.270 nan 0.000 0.450 154 D N 2.936 123.342 120.400 0.009 0.000 2.911 154 D HA -0.152 4.488 4.640 -0.000 0.000 0.227 154 D C 0.743 177.038 176.300 -0.008 0.000 1.164 154 D CA 2.909 56.908 54.000 -0.001 0.000 0.782 154 D CB -0.949 39.848 40.800 -0.005 0.000 1.094 154 D HN 1.271 nan 8.370 nan 0.000 0.425 155 G N -2.265 106.528 108.800 -0.012 0.000 2.155 155 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.257 155 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.257 155 G C 0.529 175.420 174.900 -0.015 0.000 0.983 155 G CA 1.131 46.227 45.100 -0.007 0.000 0.676 155 G HN 1.452 nan 8.290 nan 0.000 0.528 156 V N -3.512 116.362 119.914 -0.066 0.000 3.119 156 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 156 V C -0.084 175.842 176.094 -0.279 0.000 1.259 156 V CA -1.547 60.685 62.300 -0.114 0.000 1.067 156 V CB 1.939 33.747 31.823 -0.025 0.000 1.123 156 V HN 0.704 nan 8.190 nan 0.000 0.463 157 L N 1.924 122.930 121.223 -0.362 0.000 2.282 157 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 157 L C -0.189 176.538 176.870 -0.238 0.000 1.033 157 L CA -0.059 54.545 54.840 -0.393 0.000 0.807 157 L CB 0.734 42.466 42.059 -0.545 0.000 1.209 157 L HN 0.779 nan 8.230 nan 0.000 0.423 158 K N 3.487 123.584 120.400 -0.505 0.000 2.328 158 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 158 K C -0.618 175.623 176.600 -0.598 0.000 0.955 158 K CA -0.906 55.043 56.287 -0.563 0.000 0.817 158 K CB 2.297 34.405 32.500 -0.654 0.000 1.208 158 K HN 0.779 nan 8.250 nan 0.000 0.432 159 G N 1.186 109.808 108.800 -0.296 0.000 2.718 159 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 159 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 159 G C -1.579 173.259 174.900 -0.103 0.000 1.421 159 G CA -0.467 44.526 45.100 -0.178 0.000 0.902 159 G HN 0.382 nan 8.290 nan 0.000 0.501 160 E N -0.409 119.737 120.200 -0.090 0.000 2.317 160 E HA 0.710 5.060 4.350 -0.000 0.000 0.270 160 E C -0.598 175.901 176.600 -0.169 0.000 0.885 160 E CA -0.546 55.786 56.400 -0.112 0.000 0.760 160 E CB 2.765 32.392 29.700 -0.123 0.000 1.227 160 E HN 0.544 nan 8.360 nan 0.000 0.434 161 I N 0.553 121.000 120.570 -0.204 0.000 2.686 161 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 161 I C -0.831 175.098 176.117 -0.312 0.000 1.114 161 I CA -0.927 60.217 61.300 -0.260 0.000 1.038 161 I CB 2.001 39.783 38.000 -0.362 0.000 1.238 161 I HN 0.467 nan 8.210 nan 0.000 0.420 162 H N 4.622 123.619 119.070 -0.121 0.000 2.724 162 H HA 0.394 4.950 4.556 -0.000 0.000 0.278 162 H C -0.669 174.574 175.328 -0.143 0.000 1.159 162 H CA -0.351 55.637 56.048 -0.100 0.000 1.254 162 H CB 0.818 30.538 29.762 -0.069 0.000 1.412 162 H HN 0.355 nan 8.280 nan 0.000 0.488 163 K N 1.589 121.951 120.400 -0.064 0.000 2.168 163 K HA 0.854 5.174 4.320 -0.000 0.000 0.239 163 K C -0.794 175.876 176.600 0.117 0.000 0.999 163 K CA -1.095 55.143 56.287 -0.083 0.000 0.900 163 K CB 1.874 34.092 32.500 -0.470 0.000 1.111 163 K HN 0.517 nan 8.250 nan 0.000 0.452 164 A N 1.637 124.612 122.820 0.258 0.000 2.488 164 A HA 0.470 4.790 4.320 -0.000 0.000 0.295 164 A C -1.409 176.351 177.584 0.294 0.000 1.045 164 A CA -0.724 51.454 52.037 0.235 0.000 0.703 164 A CB 0.746 19.780 19.000 0.056 0.000 1.271 164 A HN 0.568 nan 8.150 nan 0.000 0.400 165 L N 2.190 123.477 121.223 0.106 0.000 2.312 165 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 165 L C 0.355 177.294 176.870 0.114 0.000 1.070 165 L CA -0.508 54.270 54.840 -0.103 0.000 0.805 165 L CB 1.487 43.398 42.059 -0.245 0.000 1.174 165 L HN 0.682 nan 8.230 nan 0.000 0.434 166 K N 3.880 124.309 120.400 0.049 0.000 2.322 166 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 166 K C -0.819 175.749 176.600 -0.054 0.000 1.042 166 K CA -0.257 56.016 56.287 -0.023 0.000 0.958 166 K CB 0.799 33.292 32.500 -0.013 0.000 0.984 166 K HN 0.420 nan 8.250 nan 0.000 0.473 167 L N 3.858 125.028 121.223 -0.089 0.000 2.289 167 L HA 0.164 4.504 4.340 -0.000 0.000 0.285 167 L C 1.432 178.263 176.870 -0.065 0.000 1.049 167 L CA -0.328 54.475 54.840 -0.062 0.000 0.804 167 L CB 1.134 43.165 42.059 -0.046 0.000 1.195 167 L HN 0.621 nan 8.230 nan 0.000 0.428 168 K N 1.097 121.465 120.400 -0.053 0.000 2.107 168 K HA -0.187 4.133 4.320 -0.000 0.000 0.211 168 K C 0.297 176.877 176.600 -0.035 0.000 1.049 168 K CA 1.681 57.945 56.287 -0.038 0.000 0.927 168 K CB 0.060 32.538 32.500 -0.036 0.000 0.714 168 K HN 0.647 nan 8.250 nan 0.000 0.452 169 D N -0.199 120.177 120.400 -0.039 0.000 2.491 169 D HA 0.164 4.804 4.640 -0.000 0.000 0.228 169 D C 0.268 176.546 176.300 -0.038 0.000 1.183 169 D CA 0.264 54.244 54.000 -0.033 0.000 0.827 169 D CB 0.577 41.362 40.800 -0.026 0.000 0.989 169 D HN 0.324 nan 8.370 nan 0.000 0.494 170 G N -0.026 108.741 108.800 -0.056 0.000 2.697 170 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 170 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 170 G C 0.191 175.035 174.900 -0.093 0.000 1.179 170 G CA -0.373 44.685 45.100 -0.070 0.000 0.765 170 G HN 0.703 nan 8.290 nan 0.000 0.649 171 G N 1.322 110.030 108.800 -0.153 0.000 2.796 171 G HA2 0.328 4.288 3.960 -0.000 0.000 0.571 171 G HA3 0.328 4.288 3.960 -0.000 0.000 0.571 171 G C -0.507 174.223 174.900 -0.283 0.000 1.370 171 G CA 0.238 45.252 45.100 -0.144 0.000 0.856 171 G HN 1.826 nan 8.290 nan 0.000 0.538 172 H N -1.317 117.801 119.070 0.080 0.000 2.747 172 H HA 0.547 5.103 4.556 -0.000 0.000 0.371 172 H C -1.274 174.170 175.328 0.194 0.000 1.161 172 H CA -0.412 55.703 56.048 0.112 0.000 1.167 172 H CB 2.144 31.960 29.762 0.089 0.000 1.732 172 H HN 0.597 nan 8.280 nan 0.000 0.544 173 Y N 2.676 123.086 120.300 0.183 0.000 2.328 173 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 173 Y C -1.116 174.903 175.900 0.197 0.000 0.958 173 Y CA -0.956 57.242 58.100 0.164 0.000 1.167 173 Y CB 0.252 38.789 38.460 0.128 0.000 1.151 173 Y HN 0.404 nan 8.280 nan 0.000 0.470 174 L N 6.719 127.919 121.223 -0.039 0.000 2.350 174 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 174 L C -0.750 175.994 176.870 -0.211 0.000 1.099 174 L CA -1.035 53.760 54.840 -0.074 0.000 0.808 174 L CB 1.099 43.162 42.059 0.007 0.000 1.149 174 L HN 0.355 nan 8.230 nan 0.000 0.442 175 V N 1.276 121.134 119.914 -0.095 0.000 2.733 175 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 175 V C -0.573 175.527 176.094 0.009 0.000 1.084 175 V CA -0.714 61.478 62.300 -0.181 0.000 0.905 175 V CB 1.955 33.664 31.823 -0.190 0.000 1.010 175 V HN 0.760 nan 8.190 nan 0.000 0.424 176 E N 3.035 123.216 120.200 -0.030 0.000 2.156 176 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 176 E C -1.749 174.899 176.600 0.079 0.000 0.965 176 E CA -0.548 55.859 56.400 0.013 0.000 0.789 176 E CB 1.076 30.756 29.700 -0.034 0.000 1.098 176 E HN 0.483 nan 8.360 nan 0.000 0.397 177 F N 3.085 122.876 119.950 -0.266 0.000 2.421 177 F HA 0.392 4.919 4.527 -0.000 0.000 0.337 177 F C 0.174 175.837 175.800 -0.228 0.000 1.105 177 F CA -0.765 57.083 58.000 -0.253 0.000 1.049 177 F CB 1.416 40.251 39.000 -0.275 0.000 1.139 177 F HN 0.234 nan 8.300 nan 0.000 0.479 178 K N 2.560 122.907 120.400 -0.088 0.000 2.502 178 K HA 0.619 4.939 4.320 -0.000 0.000 0.254 178 K C -1.137 175.366 176.600 -0.162 0.000 0.947 178 K CA -0.609 55.612 56.287 -0.110 0.000 0.834 178 K CB 1.973 34.410 32.500 -0.105 0.000 1.112 178 K HN 0.532 nan 8.250 nan 0.000 0.427 179 S N 2.364 117.936 115.700 -0.213 0.000 2.568 179 S HA 0.633 5.103 4.470 -0.000 0.000 0.293 179 S C -0.608 173.654 174.600 -0.564 0.000 1.089 179 S CA -0.891 57.077 58.200 -0.387 0.000 0.945 179 S CB 1.201 64.091 63.200 -0.517 0.000 1.077 179 S HN 0.392 nan 8.310 nan 0.000 0.485 180 I N 1.750 121.949 120.570 -0.618 0.000 2.447 180 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 180 I C -1.532 174.271 176.117 -0.523 0.000 1.023 180 I CA -0.461 60.545 61.300 -0.488 0.000 1.083 180 I CB 0.933 38.809 38.000 -0.208 0.000 1.245 180 I HN 0.574 nan 8.210 nan 0.000 0.434 181 Y N 6.253 126.564 120.300 0.020 0.000 2.342 181 Y HA 0.694 5.244 4.550 -0.000 0.000 0.338 181 Y C -0.215 175.805 175.900 0.200 0.000 0.965 181 Y CA -0.808 57.372 58.100 0.134 0.000 1.159 181 Y CB 1.358 39.826 38.460 0.013 0.000 1.157 181 Y HN 0.409 nan 8.280 nan 0.000 0.486 182 M N 3.494 123.326 119.600 0.387 0.000 2.046 182 M HA 0.550 5.030 4.480 -0.000 0.000 0.309 182 M C -0.181 176.256 176.300 0.230 0.000 0.935 182 M CA -0.571 54.900 55.300 0.285 0.000 0.915 182 M CB 1.546 34.240 32.600 0.157 0.000 1.474 182 M HN 0.713 nan 8.290 nan 0.000 0.415 183 A N 2.660 125.546 122.820 0.110 0.000 2.540 183 A HA 0.118 4.438 4.320 -0.000 0.000 0.239 183 A C 0.906 178.462 177.584 -0.046 0.000 1.061 183 A CA 0.136 52.074 52.037 -0.164 0.000 0.758 183 A CB 0.264 18.918 19.000 -0.577 0.000 0.991 183 A HN 0.940 nan 8.150 nan 0.000 0.502 184 K N 0.400 120.761 120.400 -0.066 0.000 2.365 184 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 184 K C 0.665 177.238 176.600 -0.044 0.000 1.045 184 K CA 1.443 57.705 56.287 -0.042 0.000 0.962 184 K CB 0.008 32.477 32.500 -0.051 0.000 0.759 184 K HN 0.787 nan 8.250 nan 0.000 0.469 185 K N 0.285 120.642 120.400 -0.071 0.000 2.426 185 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 185 K C -3.080 173.486 176.600 -0.057 0.000 0.941 185 K CA -2.338 53.918 56.287 -0.051 0.000 0.808 185 K CB 1.758 34.227 32.500 -0.051 0.000 1.265 185 K HN -0.343 nan 8.250 nan 0.000 0.432 186 P HA -0.008 nan 4.420 nan 0.000 0.264 186 P C -0.624 176.662 177.300 -0.022 0.000 1.193 186 P CA -0.391 62.708 63.100 -0.003 0.000 0.763 186 P CB 0.862 32.568 31.700 0.010 0.000 0.810 187 V N 0.529 120.439 119.914 -0.008 0.000 3.188 187 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 187 V C -0.734 175.408 176.094 0.079 0.000 1.232 187 V CA -1.406 60.878 62.300 -0.026 0.000 1.043 187 V CB 1.943 33.666 31.823 -0.167 0.000 1.068 187 V HN 0.369 nan 8.190 nan 0.000 0.439 188 Q N 1.818 121.650 119.800 0.052 0.000 2.289 188 Q HA 0.442 4.782 4.340 -0.000 0.000 0.273 188 Q C -0.918 175.168 176.000 0.144 0.000 1.029 188 Q CA 0.403 56.248 55.803 0.069 0.000 0.896 188 Q CB 0.536 29.285 28.738 0.018 0.000 1.182 188 Q HN 0.791 nan 8.270 nan 0.000 0.385 189 L N 7.112 128.378 121.223 0.072 0.000 2.399 189 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 189 L C -1.800 175.016 176.870 -0.091 0.000 1.114 189 L CA -2.030 52.771 54.840 -0.064 0.000 0.804 189 L CB 1.038 43.016 42.059 -0.134 0.000 1.146 189 L HN 0.764 nan 8.230 nan 0.000 0.451 190 P HA 0.340 nan 4.420 nan 0.000 0.304 190 P C -0.480 176.788 177.300 -0.053 0.000 1.310 190 P CA -0.406 62.603 63.100 -0.151 0.000 0.796 190 P CB 1.046 32.548 31.700 -0.330 0.000 1.297 191 G N -1.459 107.346 108.800 0.008 0.000 2.695 191 G HA2 0.233 4.193 3.960 -0.000 0.000 0.213 191 G HA3 0.233 4.193 3.960 -0.000 0.000 0.213 191 G C -1.133 173.910 174.900 0.237 0.000 1.406 191 G CA -0.507 44.666 45.100 0.122 0.000 1.049 191 G HN 0.421 nan 8.290 nan 0.000 0.573 192 Y N 1.421 121.808 120.300 0.145 0.000 2.537 192 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 192 Y C 0.043 176.047 175.900 0.175 0.000 1.066 192 Y CA 0.020 58.198 58.100 0.129 0.000 1.357 192 Y CB -0.322 38.184 38.460 0.077 0.000 1.175 192 Y HN 0.476 nan 8.280 nan 0.000 0.525 193 Y N 2.844 122.935 120.300 -0.347 0.000 2.829 193 Y HA 0.716 5.266 4.550 -0.000 0.000 0.322 193 Y C -2.175 173.311 175.900 -0.689 0.000 1.357 193 Y CA -1.888 56.039 58.100 -0.289 0.000 1.081 193 Y CB 1.314 39.686 38.460 -0.146 0.000 1.339 193 Y HN 0.310 nan 8.280 nan 0.000 0.469 194 Y N 0.056 120.181 120.300 -0.291 0.000 2.545 194 Y HA 0.680 5.230 4.550 -0.000 0.000 0.348 194 Y C -1.071 174.593 175.900 -0.393 0.000 1.002 194 Y CA -1.287 56.593 58.100 -0.367 0.000 1.039 194 Y CB 2.619 40.987 38.460 -0.153 0.000 1.271 194 Y HN 0.498 nan 8.280 nan 0.000 0.467 195 V N 2.936 122.721 119.914 -0.215 0.000 2.482 195 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 195 V C -1.114 174.883 176.094 -0.162 0.000 1.026 195 V CA -0.957 61.208 62.300 -0.225 0.000 0.856 195 V CB 1.481 33.110 31.823 -0.323 0.000 1.001 195 V HN 0.676 nan 8.190 nan 0.000 0.424 196 D N 3.112 123.431 120.400 -0.135 0.000 2.264 196 D HA 0.598 5.238 4.640 -0.000 0.000 0.250 196 D C -0.113 176.100 176.300 -0.146 0.000 1.113 196 D CA 0.199 54.122 54.000 -0.128 0.000 0.871 196 D CB 1.824 42.563 40.800 -0.102 0.000 1.167 196 D HN 0.555 nan 8.370 nan 0.000 0.447 197 S N 1.688 117.298 115.700 -0.150 0.000 2.599 197 S HA 0.633 5.103 4.470 -0.000 0.000 0.287 197 S C -0.385 174.152 174.600 -0.106 0.000 1.105 197 S CA -1.019 57.088 58.200 -0.155 0.000 0.899 197 S CB 2.631 65.709 63.200 -0.203 0.000 1.100 197 S HN 0.354 nan 8.310 nan 0.000 0.482 198 K N 1.800 122.154 120.400 -0.077 0.000 2.731 198 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 198 K C -1.975 174.638 176.600 0.022 0.000 1.032 198 K CA -0.304 55.985 56.287 0.003 0.000 0.983 198 K CB 0.944 33.479 32.500 0.058 0.000 1.248 198 K HN 0.702 nan 8.250 nan 0.000 0.484 199 L N 3.510 124.770 121.223 0.061 0.000 2.307 199 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 199 L C -1.320 175.699 176.870 0.247 0.000 1.023 199 L CA -0.386 54.525 54.840 0.119 0.000 0.810 199 L CB 1.158 43.271 42.059 0.090 0.000 1.231 199 L HN 0.602 nan 8.230 nan 0.000 0.423 200 D N 5.388 125.959 120.400 0.285 0.000 2.649 200 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 200 D C -0.412 176.076 176.300 0.313 0.000 1.112 200 D CA -0.227 53.956 54.000 0.304 0.000 0.850 200 D CB 2.610 43.602 40.800 0.321 0.000 1.399 200 D HN 0.239 nan 8.370 nan 0.000 0.503 201 I N 2.481 123.231 120.570 0.299 0.000 2.421 201 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 201 I C 1.999 178.248 176.117 0.221 0.000 1.089 201 I CA 0.183 61.653 61.300 0.284 0.000 1.354 201 I CB 0.202 38.377 38.000 0.292 0.000 1.413 201 I HN 0.407 nan 8.210 nan 0.000 0.513 202 T N 1.457 116.123 114.554 0.186 0.000 3.014 202 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 202 T C 0.679 175.421 174.700 0.071 0.000 1.078 202 T CA 0.529 62.705 62.100 0.126 0.000 1.135 202 T CB 0.142 69.079 68.868 0.115 0.000 0.895 202 T HN 0.634 nan 8.240 nan 0.000 0.480 203 S N 0.323 116.060 115.700 0.060 0.000 2.611 203 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 203 S C -1.537 173.028 174.600 -0.058 0.000 1.131 203 S CA -0.932 57.247 58.200 -0.034 0.000 0.826 203 S CB 1.387 64.542 63.200 -0.075 0.000 1.095 203 S HN 1.020 nan 8.310 nan 0.000 0.461 204 H N -0.635 118.278 119.070 -0.262 0.000 3.037 204 H HA 0.677 5.233 4.556 -0.000 0.000 0.336 204 H C -0.564 174.512 175.328 -0.421 0.000 1.323 204 H CA -0.847 54.944 56.048 -0.428 0.000 1.159 204 H CB 0.089 29.395 29.762 -0.761 0.000 1.882 204 H HN 0.770 nan 8.280 nan 0.000 0.535 205 N N 0.426 118.906 118.700 -0.367 0.000 2.285 205 N HA -0.030 4.710 4.740 -0.000 0.000 0.262 205 N C 0.861 176.191 175.510 -0.300 0.000 1.299 205 N CA -0.159 52.702 53.050 -0.316 0.000 0.930 205 N CB 0.383 38.749 38.487 -0.201 0.000 1.157 205 N HN 0.858 nan 8.380 nan 0.000 0.532 206 E N -0.704 119.377 120.200 -0.199 0.000 2.051 206 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 206 E C -0.099 176.479 176.600 -0.038 0.000 0.991 206 E CA 1.560 57.894 56.400 -0.109 0.000 0.799 206 E CB -0.261 29.398 29.700 -0.069 0.000 0.748 206 E HN 0.805 nan 8.360 nan 0.000 0.449 207 D N -1.583 118.794 120.400 -0.038 0.000 2.460 207 D HA -0.078 4.562 4.640 -0.000 0.000 0.229 207 D C -0.376 175.976 176.300 0.086 0.000 1.170 207 D CA -0.593 53.430 54.000 0.039 0.000 0.827 207 D CB -0.998 39.810 40.800 0.013 0.000 0.973 207 D HN 0.087 nan 8.370 nan 0.000 0.496 208 Y N 0.199 120.467 120.300 -0.054 0.000 3.225 208 Y HA -0.288 4.262 4.550 -0.000 0.000 0.211 208 Y C 1.349 177.132 175.900 -0.195 0.000 1.223 208 Y CA 1.064 59.051 58.100 -0.187 0.000 1.284 208 Y CB -2.558 35.776 38.460 -0.210 0.000 1.367 208 Y HN 0.318 nan 8.280 nan 0.000 0.566 209 T N -3.446 111.055 114.554 -0.088 0.000 3.040 209 T HA 0.469 4.819 4.350 -0.000 0.000 0.250 209 T C 0.385 175.031 174.700 -0.089 0.000 1.058 209 T CA 0.128 62.205 62.100 -0.039 0.000 0.988 209 T CB 0.780 69.643 68.868 -0.009 0.000 0.993 209 T HN 0.297 nan 8.240 nan 0.000 0.519 210 I N 1.714 122.172 120.570 -0.187 0.000 2.571 210 I HA 0.509 4.679 4.170 -0.000 0.000 0.286 210 I C -1.431 174.511 176.117 -0.292 0.000 1.134 210 I CA -1.089 60.097 61.300 -0.190 0.000 1.052 210 I CB 2.539 40.459 38.000 -0.133 0.000 1.237 210 I HN -0.092 nan 8.210 nan 0.000 0.435 211 V N 4.698 124.409 119.914 -0.339 0.000 3.049 211 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 211 V C -0.750 175.245 176.094 -0.166 0.000 1.148 211 V CA -0.731 61.345 62.300 -0.373 0.000 0.990 211 V CB 2.701 33.959 31.823 -0.942 0.000 1.039 211 V HN 0.640 nan 8.190 nan 0.000 0.430 212 E N 1.723 121.882 120.200 -0.069 0.000 2.256 212 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 212 E C -1.423 175.256 176.600 0.130 0.000 0.877 212 E CA -0.659 55.759 56.400 0.031 0.000 0.757 212 E CB 2.539 32.249 29.700 0.017 0.000 1.183 212 E HN 0.711 nan 8.360 nan 0.000 0.418 213 Q N 1.714 121.636 119.800 0.204 0.000 2.413 213 Q HA 0.475 4.815 4.340 -0.000 0.000 0.276 213 Q C -1.470 174.710 176.000 0.300 0.000 1.099 213 Q CA -1.089 54.884 55.803 0.283 0.000 0.814 213 Q CB 2.682 31.638 28.738 0.364 0.000 1.379 213 Q HN 0.552 nan 8.270 nan 0.000 0.436 214 Y N 0.467 120.873 120.300 0.176 0.000 2.361 214 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 214 Y C -1.336 174.660 175.900 0.161 0.000 0.965 214 Y CA -0.536 57.657 58.100 0.155 0.000 1.091 214 Y CB 1.767 40.304 38.460 0.128 0.000 1.182 214 Y HN 0.700 nan 8.280 nan 0.000 0.450 215 E N 6.817 126.585 120.200 -0.720 0.000 2.234 215 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 215 E C -1.552 174.594 176.600 -0.756 0.000 0.877 215 E CA -1.125 54.933 56.400 -0.570 0.000 0.758 215 E CB 1.414 30.987 29.700 -0.213 0.000 1.170 215 E HN 0.838 nan 8.360 nan 0.000 0.415 216 R N 3.045 123.266 120.500 -0.464 0.000 2.310 216 R HA 0.350 4.690 4.340 -0.000 0.000 0.324 216 R C -1.451 174.727 176.300 -0.204 0.000 0.955 216 R CA -0.191 55.753 56.100 -0.260 0.000 0.830 216 R CB 1.712 32.029 30.300 0.029 0.000 1.154 216 R HN 0.445 nan 8.270 nan 0.000 0.458 217 T N 3.228 117.642 114.554 -0.232 0.000 2.921 217 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 217 T C -1.576 172.995 174.700 -0.216 0.000 1.013 217 T CA -0.575 61.402 62.100 -0.205 0.000 0.990 217 T CB 1.153 69.899 68.868 -0.203 0.000 1.023 217 T HN 0.745 nan 8.240 nan 0.000 0.447 218 E N 2.138 122.218 120.200 -0.201 0.000 2.292 218 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 218 E C -0.179 176.292 176.600 -0.216 0.000 0.881 218 E CA -1.231 55.042 56.400 -0.212 0.000 0.754 218 E CB 1.953 31.571 29.700 -0.137 0.000 1.201 218 E HN 0.731 nan 8.360 nan 0.000 0.425 219 G N 2.102 110.713 108.800 -0.315 0.000 2.467 219 G HA2 0.541 4.501 3.960 -0.000 0.000 0.257 219 G HA3 0.541 4.501 3.960 -0.000 0.000 0.257 219 G C -0.197 174.699 174.900 -0.007 0.000 1.227 219 G CA -0.092 44.920 45.100 -0.147 0.000 0.835 219 G HN 0.605 nan 8.290 nan 0.000 0.556 220 R N 0.055 120.626 120.500 0.119 0.000 2.789 220 R HA 0.297 4.637 4.340 -0.000 0.000 0.279 220 R C -1.383 174.959 176.300 0.069 0.000 1.010 220 R CA -0.995 55.125 56.100 0.033 0.000 0.855 220 R CB 0.689 31.013 30.300 0.039 0.000 1.312 220 R HN 0.504 nan 8.270 nan 0.000 0.479 221 H N 0.105 119.335 119.070 0.267 0.000 2.495 221 H HA 0.201 4.757 4.556 -0.000 0.000 0.350 221 H C -0.319 175.209 175.328 0.333 0.000 1.202 221 H CA -0.334 55.913 56.048 0.332 0.000 1.322 221 H CB 0.726 30.634 29.762 0.242 0.000 1.544 221 H HN 0.431 nan 8.280 nan 0.000 0.565 222 H N 1.841 121.179 119.070 0.446 0.000 2.928 222 H HA -0.095 4.461 4.556 -0.000 0.000 0.338 222 H C 0.752 176.165 175.328 0.141 0.000 1.047 222 H CA -0.359 55.797 56.048 0.181 0.000 1.435 222 H CB 0.847 30.743 29.762 0.223 0.000 1.428 222 H HN 0.322 nan 8.280 nan 0.000 0.590 223 L N 5.040 126.137 121.223 -0.211 0.000 2.021 223 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 223 L C 2.042 179.143 176.870 0.384 0.000 1.074 223 L CA 1.533 56.377 54.840 0.007 0.000 0.760 223 L CB -1.067 40.888 42.059 -0.175 0.000 0.889 223 L HN 0.602 nan 8.230 nan 0.000 0.433 224 F N -0.806 119.353 119.950 0.347 0.000 2.805 224 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 224 F C 1.296 177.212 175.800 0.193 0.000 1.196 224 F CA -0.391 57.776 58.000 0.279 0.000 1.439 224 F CB -1.354 37.811 39.000 0.275 0.000 1.117 224 F HN -0.033 nan 8.300 nan 0.000 0.581 225 L N 0.000 121.453 121.223 0.383 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.965 54.840 0.209 0.000 0.813 225 L CB 0.000 42.175 42.059 0.194 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502