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_A 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 4.980 125.584 120.570 0.057 0.000 2.241 8 I HA 0.317 4.487 4.170 0.000 0.000 0.294 8 I C 0.365 176.596 176.117 0.190 0.000 1.145 8 I CA -0.299 61.040 61.300 0.066 0.000 1.261 8 I CB 0.454 38.518 38.000 0.106 0.000 1.475 8 I HN 0.243 nan 8.210 nan 0.000 0.533 9 K N 2.819 123.263 120.400 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 56.191 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 0.206 nan 8.250 nan 0.000 0.490 10 E N 0.147 120.517 120.200 0.283 0.000 2.401 10 E HA -0.078 4.272 4.350 0.000 0.000 0.199 10 E C -0.413 176.395 176.600 0.346 0.000 1.023 10 E CA 0.676 57.287 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 0.447 nan 8.360 nan 0.000 0.523 11 F N -0.080 119.975 119.950 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 1.182 40.261 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 3.052 35.515 32.600 -0.228 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 -1.470 174.933 176.300 0.173 0.000 0.993 13 R CA -0.600 55.488 56.100 -0.020 0.000 0.931 13 R CB 2.718 33.000 30.300 -0.030 0.000 1.206 13 R HN 0.695 nan 8.270 nan 0.000 0.474 14 F N -1.627 118.328 119.950 0.007 0.000 2.664 14 F HA 0.684 5.211 4.527 0.000 0.000 0.317 14 F C -1.270 174.465 175.800 -0.109 0.000 1.108 14 F CA -1.299 56.649 58.000 -0.087 0.000 0.957 14 F CB 1.562 40.352 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 0.762 5.082 4.320 0.000 0.000 0.251 15 K C -1.821 174.898 176.600 0.200 0.000 0.934 15 K CA -1.108 55.202 56.287 0.037 0.000 0.798 15 K CB 2.755 35.273 32.500 0.031 0.000 1.204 15 K HN 0.648 nan 8.250 nan 0.000 0.427 16 V N 2.468 122.527 119.914 0.242 0.000 2.925 16 V HA 0.615 4.735 4.120 0.000 0.000 0.311 16 V C -1.618 174.634 176.094 0.264 0.000 1.104 16 V CA -0.698 61.821 62.300 0.365 0.000 0.954 16 V CB 1.989 34.184 31.823 0.620 0.000 1.022 16 V HN 0.801 nan 8.190 nan 0.000 0.427 17 R N 6.278 126.942 120.500 0.273 0.000 2.574 17 R HA 0.694 5.034 4.340 0.000 0.000 0.288 17 R C -1.692 174.746 176.300 0.229 0.000 1.004 17 R CA -0.686 55.541 56.100 0.213 0.000 0.895 17 R CB 1.991 32.374 30.300 0.138 0.000 1.191 17 R HN 0.851 nan 8.270 nan 0.000 0.444 18 M N 3.596 123.338 119.600 0.237 0.000 2.327 18 M HA 0.389 4.869 4.480 0.000 0.000 0.298 18 M C -1.528 174.798 176.300 0.043 0.000 1.065 18 M CA -0.431 54.979 55.300 0.182 0.000 0.916 18 M CB 2.326 35.135 32.600 0.349 0.000 1.630 18 M HN 0.655 nan 8.290 nan 0.000 0.442 19 E N 3.085 123.248 120.200 -0.061 0.000 2.129 19 E HA 0.611 4.961 4.350 0.000 0.000 0.268 19 E C -0.570 175.823 176.600 -0.346 0.000 0.900 19 E CA -0.621 55.667 56.400 -0.186 0.000 0.755 19 E CB 2.108 31.739 29.700 -0.115 0.000 1.117 19 E HN 0.870 nan 8.360 nan 0.000 0.410 20 G N 1.372 109.647 108.800 -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 -0.873 173.532 174.900 -0.825 0.000 1.320 20 G CA -0.428 44.058 45.100 -1.022 0.000 0.933 20 G HN 0.301 nan 8.290 nan 0.000 0.476 21 T N -0.119 114.401 114.554 -0.057 0.000 2.991 21 T HA 0.505 4.855 4.350 0.000 0.000 0.303 21 T C -1.060 173.862 174.700 0.370 0.000 1.015 21 T CA -0.308 61.918 62.100 0.210 0.000 1.007 21 T CB 1.761 70.685 68.868 0.093 0.000 1.034 21 T HN 0.462 nan 8.240 nan 0.000 0.446 22 V N 3.987 124.119 119.914 0.364 0.000 2.447 22 V HA 0.400 4.520 4.120 0.000 0.000 0.292 22 V C -0.115 176.066 176.094 0.146 0.000 1.021 22 V CA -1.089 61.263 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 1.216 176.823 175.510 0.162 0.000 1.016 23 N CA 1.753 54.895 53.050 0.153 0.000 0.747 23 N CB -0.919 37.655 38.487 0.145 0.000 0.895 23 N HN 1.505 nan 8.380 nan 0.000 0.543 24 G N -1.098 107.794 108.800 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 -0.193 174.825 174.900 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 1.476 120.656 119.070 0.185 0.000 2.541 25 H HA 0.450 5.006 4.556 0.000 0.000 0.316 25 H C -0.059 175.497 175.328 0.381 0.000 1.043 25 H CA -0.347 55.851 56.048 0.249 0.000 1.232 25 H CB 0.691 30.616 29.762 0.271 0.000 1.406 25 H HN 0.496 nan 8.280 nan 0.000 0.469 26 E N 5.079 125.201 120.200 -0.131 0.000 2.349 26 E HA 0.277 4.627 4.350 0.000 0.000 0.265 26 E C -0.608 176.076 176.600 0.140 0.000 1.064 26 E CA -0.333 56.060 56.400 -0.013 0.000 0.886 26 E CB 1.441 31.087 29.700 -0.091 0.000 1.036 26 E HN 0.467 nan 8.360 nan 0.000 0.413 27 F N -1.697 118.269 119.950 0.027 0.000 2.773 27 F HA 0.517 5.044 4.527 0.000 0.000 0.314 27 F C -1.258 174.601 175.800 0.098 0.000 1.160 27 F CA -1.129 56.929 58.000 0.097 0.000 0.920 27 F CB 1.390 40.530 39.000 0.232 0.000 1.323 27 F HN 0.213 nan 8.300 nan 0.000 0.457 28 E N 1.714 122.058 120.200 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 -0.626 175.607 176.117 0.193 0.000 1.069 29 I CA -0.705 60.764 61.300 0.282 0.000 1.045 29 I CB 2.366 40.617 38.000 0.418 0.000 1.236 29 I HN 0.427 nan 8.210 nan 0.000 0.429 30 E N 1.598 121.875 120.200 0.127 0.000 2.293 30 E HA 0.773 5.123 4.350 0.000 0.000 0.270 30 E C -0.802 175.819 176.600 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 32.388 29.700 0.071 0.000 1.208 30 E HN 0.796 nan 8.360 nan 0.000 0.428 31 G N 1.505 110.322 108.800 0.030 0.000 2.682 31 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 31 G HA3 0.591 4.551 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 0.382 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 -0.530 175.782 176.600 -0.480 0.000 0.902 32 E CA -0.893 55.332 56.400 -0.292 0.000 0.758 32 E CB 2.651 32.248 29.700 -0.172 0.000 1.213 32 E HN 0.860 nan 8.360 nan 0.000 0.426 33 G N 1.292 109.469 108.800 -1.037 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 -1.324 173.040 174.900 -0.894 0.000 1.418 33 G CA -0.561 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 -1.878 118.110 120.200 -0.353 0.000 2.422 34 E HA 0.658 5.008 4.350 0.000 0.000 0.280 34 E C -0.510 176.082 176.600 -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 31.059 29.700 -0.029 0.000 1.353 34 E HN 1.681 nan 8.360 nan 0.000 0.449 35 G N 0.314 109.113 108.800 -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 1.117 121.903 120.500 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 2.036 32.581 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 -0.331 0.000 0.880 37 P CB 0.078 31.366 31.700 -0.687 0.000 0.790 38 Y N -1.185 119.161 120.300 0.076 0.000 2.544 38 Y HA 0.055 4.605 4.550 0.000 0.000 0.286 38 Y C 2.079 178.032 175.900 0.087 0.000 1.141 38 Y CA 0.534 58.680 58.100 0.076 0.000 1.299 38 Y CB -0.918 37.583 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 2.364 39 E HA 0.218 4.568 4.350 0.000 0.000 0.196 39 E C 1.148 177.743 176.600 -0.007 0.000 0.990 39 E CA 0.418 56.938 56.400 0.199 0.000 0.886 39 E CB 0.359 30.275 29.700 0.361 0.000 0.866 39 E HN 0.356 nan 8.360 nan 0.000 0.493 40 G N 2.162 110.940 108.800 -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 -0.692 173.933 174.900 -0.458 0.000 1.111 40 G CA -0.104 44.883 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 0.620 5.176 4.556 0.000 0.000 0.362 41 H C -0.075 175.275 175.328 0.035 0.000 1.114 41 H CA -0.190 55.904 56.048 0.077 0.000 1.208 41 H CB 2.246 32.150 29.762 0.236 0.000 1.727 41 H HN 0.655 nan 8.280 nan 0.000 0.534 42 N N 0.564 119.276 118.700 0.020 0.000 2.745 42 N HA 0.242 4.982 4.740 0.000 0.000 0.256 42 N C -1.279 174.257 175.510 0.042 0.000 1.268 42 N CA -0.549 52.453 53.050 -0.081 0.000 0.887 42 N CB 2.673 40.797 38.487 -0.605 0.000 1.575 42 N HN 0.562 nan 8.380 nan 0.000 0.496 43 T N -2.474 112.156 114.554 0.126 0.000 2.903 43 T HA 0.749 5.099 4.350 0.000 0.000 0.299 43 T C -1.013 173.763 174.700 0.126 0.000 1.093 43 T CA -0.744 61.466 62.100 0.183 0.000 1.002 43 T CB 1.539 70.545 68.868 0.229 0.000 1.127 43 T HN 0.781 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 61.354 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 5.648 126.024 120.400 -0.041 0.000 2.463 45 K HA 0.724 5.044 4.320 0.000 0.000 0.255 45 K C -1.916 174.641 176.600 -0.071 0.000 0.942 45 K CA -0.678 55.582 56.287 -0.044 0.000 0.814 45 K CB 1.548 34.021 32.500 -0.046 0.000 1.122 45 K HN 0.620 nan 8.250 nan 0.000 0.425 46 L N 2.213 123.389 121.223 -0.078 0.000 2.319 46 L HA 0.629 4.969 4.340 0.000 0.000 0.267 46 L C -0.603 176.243 176.870 -0.040 0.000 1.011 46 L CA -0.847 53.946 54.840 -0.079 0.000 0.818 46 L CB 1.314 43.335 42.059 -0.063 0.000 1.316 46 L HN 0.734 nan 8.230 nan 0.000 0.432 47 K N 0.291 120.704 120.400 0.022 0.000 2.525 47 K HA 0.578 4.898 4.320 0.000 0.000 0.254 47 K C -1.364 175.309 176.600 0.121 0.000 0.934 47 K CA -0.684 55.625 56.287 0.037 0.000 0.802 47 K CB 1.359 33.863 32.500 0.006 0.000 1.295 47 K HN 0.296 nan 8.250 nan 0.000 0.433 48 V N 4.035 124.037 119.914 0.148 0.000 2.415 48 V HA 0.197 4.317 4.120 0.000 0.000 0.267 48 V C 1.815 177.996 176.094 0.146 0.000 1.042 48 V CA 0.674 63.097 62.300 0.206 0.000 1.000 48 V CB 0.235 32.200 31.823 0.235 0.000 1.015 48 V HN 1.125 nan 8.190 nan 0.000 0.478 49 T N 1.146 115.792 114.554 0.153 0.000 3.022 49 T HA 0.216 4.566 4.350 0.000 0.000 0.250 49 T C 0.373 175.140 174.700 0.111 0.000 1.060 49 T CA 0.030 62.195 62.100 0.108 0.000 1.013 49 T CB 0.166 69.087 68.868 0.089 0.000 0.982 49 T HN 0.602 nan 8.240 nan 0.000 0.508 50 K N -0.604 119.887 120.400 0.151 0.000 2.562 50 K HA 0.479 4.799 4.320 0.000 0.000 0.267 50 K C 0.503 177.225 176.600 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 0.186 nan 8.250 nan 0.000 0.428 51 G N 1.113 110.017 108.800 0.173 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 0.325 45.568 45.100 0.238 0.000 0.683 51 G HN 0.910 nan 8.290 nan 0.000 0.527 52 G N 0.066 108.992 108.800 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 -1.310 173.642 174.900 0.086 0.000 1.189 52 G CA -0.358 44.819 45.100 0.129 0.000 0.881 52 G HN 0.335 nan 8.290 nan 0.000 0.535 53 P HA 0.283 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 -0.501 62.588 63.100 -0.019 0.000 0.794 53 P CB 1.069 32.756 31.700 -0.022 0.000 0.955 54 L N 4.007 125.080 121.223 -0.249 0.000 2.453 54 L HA 0.136 4.476 4.340 0.000 0.000 0.272 54 L C -1.262 175.236 176.870 -0.621 0.000 1.182 54 L CA -1.354 53.113 54.840 -0.622 0.000 0.858 54 L CB 0.037 41.411 42.059 -1.142 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 63.130 63.100 -0.366 0.000 0.908 55 P CB -0.233 31.294 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 -2.582 55.244 58.000 -0.290 0.000 0.950 56 F CB 0.342 39.130 39.000 -0.354 0.000 1.374 56 F HN -0.222 nan 8.300 nan 0.000 0.477 57 A N 2.560 125.349 122.820 -0.052 0.000 2.545 57 A HA 0.031 4.351 4.320 0.000 0.000 0.253 57 A C 0.772 178.343 177.584 -0.021 0.000 1.074 57 A CA -0.056 51.910 52.037 -0.118 0.000 0.760 57 A CB -0.485 18.451 19.000 -0.108 0.000 1.005 57 A HN 1.052 nan 8.150 nan 0.000 0.506 58 W N 2.952 124.060 121.300 -0.320 0.000 2.363 58 W HA -0.170 4.490 4.660 0.000 0.000 0.296 58 W C 0.484 177.049 176.519 0.077 0.000 1.212 58 W CA 1.961 59.213 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 1.322 121.759 120.400 0.062 0.000 2.220 59 D HA -0.268 4.372 4.640 0.000 0.000 0.198 59 D C 1.953 178.451 176.300 0.330 0.000 1.001 59 D CA 2.390 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 -2.443 118.275 120.570 0.247 0.000 2.830 60 I HA -0.088 4.082 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 0.793 62.382 61.300 0.481 0.000 1.480 60 I CB -0.186 38.022 38.000 0.346 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 2.894 179.631 176.870 -0.222 0.000 1.091 61 L CA 0.858 55.503 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 1.524 117.256 115.700 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 1.481 59.906 58.200 0.375 0.000 1.062 62 S CB -1.845 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 0.654 177.977 177.300 0.040 0.000 1.197 63 P CA 0.573 63.701 63.100 0.047 0.000 0.765 63 P CB -0.106 31.572 31.700 -0.037 0.000 0.936 64 Q N -1.327 118.455 119.800 -0.029 0.000 2.360 64 Q HA 0.198 4.538 4.340 0.000 0.000 0.202 64 Q C 0.436 176.387 176.000 -0.082 0.000 0.915 64 Q CA 0.203 56.020 55.803 0.022 0.000 0.943 64 Q CB -0.340 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 -0.041 4.279 4.320 0.000 0.000 0.206 70 K C 1.793 178.377 176.600 -0.026 0.000 1.047 70 K CA 1.585 57.834 56.287 -0.064 0.000 0.930 70 K CB -0.198 32.135 32.500 -0.278 0.000 0.720 70 K HN 0.466 nan 8.250 nan 0.000 0.450 71 V N 0.592 120.533 119.914 0.045 0.000 2.867 71 V HA -0.203 3.917 4.120 0.000 0.000 0.260 71 V C 0.762 176.689 176.094 -0.278 0.000 1.099 71 V CA 1.480 63.689 62.300 -0.152 0.000 1.122 71 V CB -0.332 31.232 31.823 -0.432 0.000 0.708 71 V HN 0.282 nan 8.190 nan 0.000 0.490 72 Y N -0.922 119.296 120.300 -0.137 0.000 2.470 72 Y HA 0.297 4.847 4.550 0.000 0.000 0.284 72 Y C 0.772 176.590 175.900 -0.137 0.000 1.188 72 Y CA -0.477 57.555 58.100 -0.113 0.000 1.269 72 Y CB -0.277 38.149 38.460 -0.058 0.000 1.094 72 Y HN -0.011 nan 8.280 nan 0.000 0.518 73 V N 2.083 121.978 119.914 -0.031 0.000 2.488 73 V HA 0.054 4.174 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 -1.129 61.080 62.300 -0.153 0.000 0.986 73 V CB 0.848 32.516 31.823 -0.257 0.000 0.989 73 V HN 0.223 nan 8.190 nan 0.000 0.475 74 K N 4.676 124.956 120.400 -0.200 0.000 2.297 74 K HA 0.310 4.630 4.320 0.000 0.000 0.286 74 K C -0.644 175.840 176.600 -0.193 0.000 1.053 74 K CA 0.006 56.227 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 2.770 121.829 119.070 -0.018 0.000 2.529 75 H HA 0.380 4.936 4.556 0.000 0.000 0.348 75 H C -2.145 173.176 175.328 -0.012 0.000 1.152 75 H CA -1.759 54.270 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 -0.143 62.997 63.100 0.067 0.000 0.785 76 P CB 0.702 32.431 31.700 0.049 0.000 0.923 77 A N 2.169 125.030 122.820 0.069 0.000 1.892 77 A HA -0.206 4.114 4.320 0.000 0.000 0.218 77 A C 1.420 179.029 177.584 0.043 0.000 1.188 77 A CA 2.157 54.228 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 -0.817 119.622 120.400 0.065 0.000 2.325 78 D HA 0.140 4.780 4.640 0.000 0.000 0.234 78 D C 0.112 176.438 176.300 0.044 0.000 1.122 78 D CA 0.053 54.094 54.000 0.069 0.000 0.850 78 D CB -0.372 40.503 40.800 0.125 0.000 0.921 78 D HN 0.451 nan 8.370 nan 0.000 0.513 79 I N 1.366 121.913 120.570 -0.038 0.000 2.382 79 I HA 0.223 4.393 4.170 0.000 0.000 0.285 79 I C -2.359 173.616 176.117 -0.237 0.000 1.007 79 I CA -2.468 58.720 61.300 -0.187 0.000 1.142 79 I CB 1.912 39.679 38.000 -0.388 0.000 1.289 79 I HN -0.381 nan 8.210 nan 0.000 0.453 80 P HA -0.099 nan 4.420 nan 0.000 0.261 80 P C -0.368 176.704 177.300 -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 2.420 122.619 120.400 -0.335 0.000 3.057 81 D HA -0.009 4.631 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 -0.576 53.139 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 1.557 121.602 120.300 -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 2.204 60.105 58.100 -0.330 0.000 1.107 82 Y CB -0.248 38.030 38.460 -0.302 0.000 0.932 82 Y HN 0.254 nan 8.280 nan 0.000 0.500 83 M N 0.129 119.464 119.600 -0.442 0.000 2.086 83 M HA -0.177 4.303 4.480 0.000 0.000 0.261 83 M C 2.190 178.327 176.300 -0.271 0.000 1.067 83 M CA 1.805 56.682 55.300 -0.705 0.000 1.116 83 M CB -0.451 31.691 32.600 -0.763 0.000 1.348 83 M HN 0.109 nan 8.290 nan 0.000 0.407 84 K N -0.189 120.151 120.400 -0.100 0.000 1.991 84 K HA -0.151 4.169 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 1.643 57.995 56.287 0.108 0.000 0.932 84 K CB -0.548 31.939 32.500 -0.021 0.000 0.717 84 K HN 0.287 nan 8.250 nan 0.000 0.441 85 L N 1.048 122.232 121.223 -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 1.539 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 0.648 175.076 174.600 -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 2.679 122.650 119.950 0.036 0.000 2.418 87 F HA 0.370 4.897 4.527 0.000 0.000 0.341 87 F C -1.187 174.651 175.800 0.063 0.000 1.120 87 F CA -2.036 56.026 58.000 0.105 0.000 1.232 87 F CB 1.183 40.297 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 0.339 63.690 63.100 0.418 0.000 0.866 88 P CB 0.299 32.148 31.700 0.248 0.000 1.309 89 E N 0.649 120.890 120.200 0.068 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 1.114 57.518 56.400 0.007 0.000 0.824 89 E CB -1.235 28.455 29.700 -0.017 0.000 0.756 89 E HN 0.247 nan 8.360 nan 0.000 0.477 90 G N 1.331 109.875 108.800 -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 -0.243 174.473 174.900 -0.307 0.000 1.341 90 G CA -0.048 44.502 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 -0.305 175.468 175.800 -0.045 0.000 1.141 91 F CA -1.472 56.414 58.000 -0.190 0.000 0.950 91 F CB 1.250 40.156 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 2.363 34.863 32.500 -0.001 0.000 1.107 92 K HN 0.842 nan 8.250 nan 0.000 0.436 93 W N 1.422 122.766 121.300 0.072 0.000 3.022 93 W HA 0.522 5.182 4.660 0.000 0.000 0.335 93 W C -1.320 175.143 176.519 -0.092 0.000 1.133 93 W CA -0.593 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 2.601 122.927 120.200 0.210 0.000 2.343 94 E HA 0.607 4.957 4.350 0.000 0.000 0.270 94 E C -1.283 175.384 176.600 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 32.169 30.300 0.103 0.000 1.238 95 R HN 0.327 nan 8.270 nan 0.000 0.459 96 V N 4.638 124.426 119.914 -0.210 0.000 2.495 96 V HA 0.501 4.621 4.120 0.000 0.000 0.298 96 V C -0.205 175.686 176.094 -0.337 0.000 1.031 96 V CA -0.631 61.531 62.300 -0.230 0.000 0.871 96 V CB 1.829 33.551 31.823 -0.168 0.000 0.988 96 V HN 0.717 nan 8.190 nan 0.000 0.432 97 M N 4.824 124.213 119.600 -0.352 0.000 2.125 97 M HA 0.488 4.968 4.480 0.000 0.000 0.321 97 M C -0.737 175.395 176.300 -0.279 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 -0.605 0.000 1.542 97 M HN 0.498 nan 8.290 nan 0.000 0.424 98 N N 3.716 122.246 118.700 -0.285 0.000 2.546 98 N HA 0.387 5.127 4.740 0.000 0.000 0.238 98 N C -1.369 174.031 175.510 -0.183 0.000 0.984 98 N CA -0.065 52.901 53.050 -0.140 0.000 0.935 98 N CB 0.767 39.202 38.487 -0.087 0.000 1.122 98 N HN 0.398 nan 8.380 nan 0.000 0.510 99 F N 0.922 120.836 119.950 -0.060 0.000 2.384 99 F HA 0.115 4.642 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 -0.773 57.189 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 0.309 120.577 120.200 0.112 0.000 2.219 100 E HA -0.269 4.081 4.350 0.000 0.000 0.198 100 E C 0.670 177.387 176.600 0.196 0.000 0.998 100 E CA 1.852 58.333 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 -0.848 119.739 120.400 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 0.481 54.620 54.000 0.232 0.000 0.850 101 D CB 0.665 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 -0.139 108.512 108.800 -0.249 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 -0.206 174.469 174.900 -0.375 0.000 1.298 103 G CA 0.732 45.269 45.100 -0.939 0.000 0.878 103 G HN 1.134 nan 8.290 nan 0.000 0.542 104 V N 2.573 122.202 119.914 -0.475 0.000 2.638 104 V HA 0.501 4.621 4.120 0.000 0.000 0.306 104 V C -0.324 175.698 176.094 -0.121 0.000 1.052 104 V CA -0.703 61.510 62.300 -0.144 0.000 0.885 104 V CB 1.950 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 3.217 123.109 119.914 -0.037 0.000 2.588 105 V HA 0.710 4.830 4.120 0.000 0.000 0.304 105 V C 0.020 175.946 176.094 -0.281 0.000 1.042 105 V CA -0.450 61.734 62.300 -0.193 0.000 0.877 105 V CB 2.464 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 1.667 116.022 114.554 -0.332 0.000 2.807 106 T HA 0.849 5.199 4.350 0.000 0.000 0.279 106 T C -0.858 173.636 174.700 -0.344 0.000 0.993 106 T CA -0.649 61.285 62.100 -0.278 0.000 0.970 106 T CB 1.581 70.338 68.868 -0.186 0.000 0.950 106 T HN 0.411 nan 8.240 nan 0.000 0.441 107 V N 2.054 121.802 119.914 -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 1.980 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 3.604 117.945 114.554 -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 -0.400 0.000 0.976 108 T CB 1.279 70.002 68.868 -0.242 0.000 0.970 108 T HN 0.767 nan 8.240 nan 0.000 0.438 109 Q N 3.515 122.839 119.800 -0.793 0.000 2.372 109 Q HA 0.346 4.686 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 30.046 28.738 -1.764 0.000 1.332 109 Q HN 0.761 nan 8.270 nan 0.000 0.435 110 D N 1.593 121.782 120.400 -0.352 0.000 2.391 110 D HA 0.382 5.022 4.640 0.000 0.000 0.245 110 D C -1.261 174.926 176.300 -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 42.184 40.800 -0.124 0.000 1.204 110 D HN 0.345 nan 8.370 nan 0.000 0.503 111 S N 1.659 117.182 115.700 -0.296 0.000 2.456 111 S HA 0.534 5.004 4.470 0.000 0.000 0.316 111 S C -0.607 174.013 174.600 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 2.408 118.289 115.700 0.302 0.000 2.704 112 S HA 0.661 5.131 4.470 0.000 0.000 0.296 112 S C -1.102 173.848 174.600 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 64.369 63.200 0.225 0.000 1.151 112 S HN 0.581 nan 8.310 nan 0.000 0.500 113 L N 1.866 123.374 121.223 0.474 0.000 2.313 113 L HA 0.585 4.925 4.340 0.000 0.000 0.283 113 L C -1.103 175.843 176.870 0.126 0.000 1.013 113 L CA -0.203 54.793 54.840 0.259 0.000 0.816 113 L CB 1.598 43.753 42.059 0.159 0.000 1.236 113 L HN 0.665 nan 8.230 nan 0.000 0.419 114 Q N 1.015 120.838 119.800 0.039 0.000 2.285 114 Q HA 0.311 4.651 4.340 0.000 0.000 0.269 114 Q C 0.174 176.164 176.000 -0.018 0.000 1.030 114 Q CA -0.368 55.451 55.803 0.027 0.000 0.788 114 Q CB 1.489 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 0.040 120.435 120.400 -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 1.694 55.683 54.000 -0.018 0.000 0.628 115 D CB -1.828 38.969 40.800 -0.005 0.000 1.033 115 D HN 2.309 nan 8.370 nan 0.000 0.419 116 G N -2.666 106.080 108.800 -0.090 0.000 2.179 116 G HA2 -0.045 3.915 3.960 0.000 0.000 0.260 116 G HA3 -0.045 3.915 3.960 0.000 0.000 0.260 116 G C 0.825 175.576 174.900 -0.249 0.000 0.977 116 G CA 1.102 46.110 45.100 -0.154 0.000 0.641 116 G HN 2.034 nan 8.290 nan 0.000 0.533 117 C N 0.878 120.057 119.300 -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 -1.567 57.335 59.018 -0.194 0.000 1.523 117 C CB -0.382 27.323 27.740 -0.058 0.000 2.178 117 C HN 0.308 nan 8.230 nan 0.000 0.488 118 F N 5.771 125.707 119.950 -0.024 0.000 2.518 118 F HA 0.401 4.928 4.527 0.000 0.000 0.359 118 F C 0.764 176.534 175.800 -0.049 0.000 1.118 118 F CA -0.155 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 4.401 125.136 120.570 0.276 0.000 2.448 119 I HA 0.176 4.346 4.170 0.000 0.000 0.281 119 I C -0.944 175.380 176.117 0.344 0.000 1.027 119 I CA -1.062 60.359 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 3.845 124.264 120.300 0.198 0.000 2.326 120 Y HA 0.404 4.954 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 56.813 58.100 0.119 0.000 1.143 120 Y CB 1.127 39.701 38.460 0.190 0.000 1.183 120 Y HN 0.296 nan 8.280 nan 0.000 0.485 121 K N 2.269 122.762 120.400 0.155 0.000 2.358 121 K HA 0.804 5.124 4.320 0.000 0.000 0.260 121 K C -0.929 175.641 176.600 -0.050 0.000 0.956 121 K CA -0.893 55.433 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 2.026 121.930 119.914 -0.017 0.000 2.656 122 V HA 0.538 4.658 4.120 0.000 0.000 0.307 122 V C -0.448 175.606 176.094 -0.065 0.000 1.051 122 V CA -1.100 61.139 62.300 -0.101 0.000 0.893 122 V CB 1.767 33.569 31.823 -0.035 0.000 0.999 122 V HN 0.775 nan 8.190 nan 0.000 0.426 123 K N 3.629 123.962 120.400 -0.111 0.000 2.270 123 K HA 0.722 5.042 4.320 0.000 0.000 0.255 123 K C -1.507 175.096 176.600 0.006 0.000 0.936 123 K CA -0.454 55.793 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 3.901 123.758 119.950 -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 -0.071 0.000 1.236 124 F HN 0.346 nan 8.300 nan 0.000 0.455 125 I N 5.643 126.172 120.570 -0.068 0.000 2.439 125 I HA 0.455 4.625 4.170 0.000 0.000 0.283 125 I C -0.099 175.942 176.117 -0.127 0.000 1.023 125 I CA -0.811 60.477 61.300 -0.021 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 6.078 114.937 108.800 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 -0.618 174.393 174.900 0.184 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 0.532 120.447 119.914 0.003 0.000 3.130 127 V HA 0.770 4.890 4.120 0.000 0.000 0.310 127 V C 0.421 176.348 176.094 -0.278 0.000 1.158 127 V CA -1.121 61.150 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 -0.166 118.444 118.700 -0.150 0.000 2.776 128 N HA -0.197 4.543 4.740 0.000 0.000 0.249 128 N C -0.921 174.441 175.510 -0.246 0.000 1.111 128 N CA 0.981 53.923 53.050 -0.180 0.000 0.711 128 N CB -1.579 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 1.517 117.238 115.700 0.036 0.000 2.419 131 S HA -0.184 4.286 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 1.442 59.654 58.200 0.021 0.000 0.974 131 S CB -0.693 62.518 63.200 0.019 0.000 0.786 131 S HN 0.594 nan 8.310 nan 0.000 0.492 132 D N 1.206 121.603 120.400 -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 54.120 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 1.750 110.519 108.800 -0.051 0.000 2.616 133 G HA2 0.257 4.217 3.960 0.000 0.000 0.268 133 G HA3 0.257 4.217 3.960 0.000 0.000 0.268 133 G C -1.408 173.377 174.900 -0.192 0.000 1.213 133 G CA -0.881 44.149 45.100 -0.115 0.000 0.926 133 G HN -0.096 nan 8.290 nan 0.000 0.523 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 1.879 179.013 177.300 -0.278 0.000 1.148 134 P CA 0.634 63.518 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 -0.269 119.473 119.914 -0.287 0.000 2.255 135 V HA -0.179 3.941 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 1.719 63.850 62.300 -0.282 0.000 1.008 135 V CB -1.155 30.307 31.823 -0.601 0.000 0.645 135 V HN 0.013 nan 8.190 nan 0.000 0.449 136 M N -0.315 119.188 119.600 -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 1.338 56.590 55.300 -0.081 0.000 1.099 136 M CB -1.021 31.559 32.600 -0.033 0.000 1.394 136 M HN 0.359 nan 8.290 nan 0.000 0.426 137 Q N 0.509 120.248 119.800 -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 0.326 29.014 28.738 -0.084 0.000 1.100 137 Q HN 0.487 nan 8.270 nan 0.000 0.509 138 K N 0.960 121.282 120.400 -0.131 0.000 3.419 138 K HA -0.200 4.120 4.320 0.000 0.000 0.272 138 K C -0.080 176.442 176.600 -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 31.174 32.500 -0.157 0.000 1.403 138 K HN 0.212 nan 8.250 nan 0.000 0.456 139 K N 0.244 120.564 120.400 -0.132 0.000 2.399 139 K HA 0.015 4.335 4.320 0.000 0.000 0.204 139 K C 0.674 177.212 176.600 -0.103 0.000 1.023 139 K CA 0.263 56.486 56.287 -0.108 0.000 1.127 139 K CB 0.755 33.188 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 0.358 174.998 174.700 -0.101 0.000 1.001 140 T CA -0.682 61.352 62.100 -0.110 0.000 1.041 140 T CB 1.165 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 2.240 121.791 119.600 -0.082 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 -0.237 55.043 55.300 -0.035 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 0.479 109.243 108.800 -0.061 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 -1.260 173.603 174.900 -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 0.709 122.093 121.300 0.140 0.000 2.381 143 W HA 0.589 5.249 4.660 0.000 0.000 0.329 143 W C 0.911 177.484 176.519 0.090 0.000 1.157 143 W CA -0.688 56.723 57.345 0.109 0.000 1.240 143 W CB 0.768 30.268 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 -0.150 56.382 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 1.161 124.034 122.820 0.088 0.000 2.407 145 A HA 0.366 4.686 4.320 0.000 0.000 0.248 145 A C 0.220 177.782 177.584 -0.036 0.000 1.082 145 A CA -0.046 52.005 52.037 0.022 0.000 0.785 145 A CB 0.204 19.217 19.000 0.021 0.000 1.020 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 S N 0.097 115.735 115.700 -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 -0.589 57.522 58.200 -0.148 0.000 0.881 146 S CB 1.765 64.807 63.200 -0.264 0.000 1.132 146 S HN 0.710 nan 8.310 nan 0.000 0.492 147 T N 1.299 115.772 114.554 -0.136 0.000 2.864 147 T HA 0.435 4.785 4.350 0.000 0.000 0.299 147 T C -0.895 173.763 174.700 -0.070 0.000 1.011 147 T CA -0.456 61.586 62.100 -0.097 0.000 0.975 147 T CB 1.096 69.904 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 0.298 4.648 4.350 0.000 0.000 0.278 148 E C -0.066 176.436 176.600 -0.164 0.000 1.027 148 E CA -0.916 55.390 56.400 -0.158 0.000 0.843 148 E CB 0.693 30.251 29.700 -0.238 0.000 1.062 148 E HN 0.247 nan 8.360 nan 0.000 0.401 149 R N 5.439 125.806 120.500 -0.220 0.000 2.215 149 R HA 0.260 4.600 4.340 0.000 0.000 0.336 149 R C -1.580 174.428 176.300 -0.486 0.000 0.996 149 R CA -0.527 55.270 56.100 -0.506 0.000 0.847 149 R CB -0.341 29.803 30.300 -0.260 0.000 1.127 149 R HN 0.454 nan 8.270 nan 0.000 0.465 150 L N 6.257 127.037 121.223 -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 -0.849 53.638 54.840 -0.588 0.000 0.812 150 L CB 1.285 42.900 42.059 -0.739 0.000 1.257 150 L HN 0.607 nan 8.230 nan 0.000 0.435 151 Y N 0.285 120.405 120.300 -0.300 0.000 2.604 151 Y HA 0.716 5.266 4.550 0.000 0.000 0.331 151 Y C -3.165 172.680 175.900 -0.092 0.000 1.158 151 Y CA -2.530 55.480 58.100 -0.152 0.000 1.056 151 Y CB 1.079 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 -1.197 176.119 177.300 0.027 0.000 1.253 152 P CA -0.201 62.838 63.100 -0.102 0.000 0.800 152 P CB 2.010 33.680 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 -0.797 175.495 176.300 -0.012 0.000 1.103 153 R CA -0.147 55.975 56.100 0.036 0.000 0.942 153 R CB 0.058 30.469 30.300 0.185 0.000 1.251 153 R HN 0.417 nan 8.270 nan 0.000 0.450 154 D N 2.936 123.341 120.400 0.009 0.000 2.911 154 D HA -0.152 4.488 4.640 0.000 0.000 0.227 154 D C 0.742 177.038 176.300 -0.008 0.000 1.164 154 D CA 2.909 56.909 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 1.272 nan 8.370 nan 0.000 0.425 155 G N -2.264 106.529 108.800 -0.012 0.000 2.155 155 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 155 G HA3 -0.157 3.803 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 1.128 46.224 45.100 -0.007 0.000 0.676 155 G HN 1.452 nan 8.290 nan 0.000 0.528 156 V N -3.510 116.364 119.914 -0.066 0.000 3.119 156 V HA 0.921 5.041 4.120 0.000 0.000 0.311 156 V C -0.084 175.843 176.094 -0.279 0.000 1.259 156 V CA -1.548 60.684 62.300 -0.114 0.000 1.067 156 V CB 1.940 33.748 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 -0.189 176.539 176.870 -0.238 0.000 1.033 157 L CA -0.058 54.547 54.840 -0.393 0.000 0.807 157 L CB 0.735 42.467 42.059 -0.545 0.000 1.209 157 L HN 0.779 nan 8.230 nan 0.000 0.423 158 K N 3.487 123.585 120.400 -0.504 0.000 2.328 158 K HA 0.889 5.209 4.320 0.000 0.000 0.246 158 K C -0.619 175.622 176.600 -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 34.406 32.500 -0.653 0.000 1.208 158 K HN 0.779 nan 8.250 nan 0.000 0.432 159 G N 1.186 109.809 108.800 -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 -1.579 173.260 174.900 -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 -0.410 119.737 120.200 -0.089 0.000 2.317 160 E HA 0.710 5.060 4.350 0.000 0.000 0.270 160 E C -0.599 175.900 176.600 -0.169 0.000 0.885 160 E CA -0.546 55.787 56.400 -0.112 0.000 0.760 160 E CB 2.765 32.392 29.700 -0.122 0.000 1.227 160 E HN 0.544 nan 8.360 nan 0.000 0.434 161 I N 0.552 120.999 120.570 -0.204 0.000 2.686 161 I HA 0.380 4.550 4.170 0.000 0.000 0.295 161 I C -0.831 175.099 176.117 -0.312 0.000 1.114 161 I CA -0.927 60.217 61.300 -0.260 0.000 1.038 161 I CB 2.000 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 4.624 123.621 119.070 -0.121 0.000 2.724 162 H HA 0.394 4.950 4.556 0.000 0.000 0.278 162 H C -0.669 174.573 175.328 -0.143 0.000 1.159 162 H CA -0.351 55.637 56.048 -0.100 0.000 1.254 162 H CB 0.819 30.540 29.762 -0.069 0.000 1.412 162 H HN 0.356 nan 8.280 nan 0.000 0.488 163 K N 1.590 121.951 120.400 -0.064 0.000 2.168 163 K HA 0.854 5.174 4.320 0.000 0.000 0.239 163 K C -0.795 175.875 176.600 0.117 0.000 0.999 163 K CA -1.095 55.143 56.287 -0.083 0.000 0.900 163 K CB 1.873 34.091 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 0.469 4.789 4.320 0.000 0.000 0.295 164 A C -1.408 176.353 177.584 0.294 0.000 1.045 164 A CA -0.724 51.454 52.037 0.235 0.000 0.703 164 A CB 0.745 19.779 19.000 0.057 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 0.105 0.000 2.312 165 L HA 0.381 4.721 4.340 0.000 0.000 0.281 165 L C 0.356 177.294 176.870 0.114 0.000 1.070 165 L CA -0.507 54.271 54.840 -0.103 0.000 0.805 165 L CB 1.485 43.396 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 -0.024 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 -0.327 54.475 54.840 -0.062 0.000 0.804 167 L CB 1.133 43.164 42.059 -0.046 0.000 1.195 167 L HN 0.621 nan 8.230 nan 0.000 0.428 168 K N 1.095 121.463 120.400 -0.053 0.000 2.107 168 K HA -0.187 4.133 4.320 0.000 0.000 0.211 168 K C 0.296 176.875 176.600 -0.035 0.000 1.049 168 K CA 1.679 57.943 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 -0.198 120.179 120.400 -0.039 0.000 2.491 169 D HA 0.164 4.804 4.640 0.000 0.000 0.228 169 D C 0.267 176.545 176.300 -0.038 0.000 1.183 169 D CA 0.263 54.243 54.000 -0.033 0.000 0.827 169 D CB 0.578 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 -0.025 108.741 108.800 -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 0.191 175.036 174.900 -0.093 0.000 1.179 170 G CA -0.372 44.686 45.100 -0.070 0.000 0.765 170 G HN 0.703 nan 8.290 nan 0.000 0.649 171 G N 1.321 110.029 108.800 -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 -0.506 174.224 174.900 -0.283 0.000 1.370 171 G CA 0.239 45.253 45.100 -0.144 0.000 0.856 171 G HN 1.826 nan 8.290 nan 0.000 0.538 172 H N -1.318 117.800 119.070 0.080 0.000 2.747 172 H HA 0.547 5.103 4.556 0.000 0.000 0.371 172 H C -1.273 174.171 175.328 0.193 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 2.673 123.083 120.300 0.183 0.000 2.345 173 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 173 Y C -1.116 174.903 175.900 0.197 0.000 0.959 173 Y CA -0.956 57.243 58.100 0.164 0.000 1.204 173 Y CB 0.251 38.787 38.460 0.128 0.000 1.135 173 Y HN 0.404 nan 8.280 nan 0.000 0.477 174 L N 6.721 127.921 121.223 -0.039 0.000 2.350 174 L HA 0.719 5.059 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 -1.034 53.761 54.840 -0.075 0.000 0.808 174 L CB 1.097 43.160 42.059 0.007 0.000 1.149 174 L HN 0.356 nan 8.230 nan 0.000 0.442 175 V N 1.281 121.138 119.914 -0.095 0.000 2.733 175 V HA 0.318 4.438 4.120 0.000 0.000 0.306 175 V C -0.572 175.528 176.094 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 3.035 123.217 120.200 -0.030 0.000 2.156 176 E HA 0.538 4.888 4.350 0.000 0.000 0.279 176 E C -1.749 174.898 176.600 0.079 0.000 0.965 176 E CA -0.549 55.859 56.400 0.012 0.000 0.789 176 E CB 1.078 30.758 29.700 -0.034 0.000 1.098 176 E HN 0.483 nan 8.360 nan 0.000 0.397 177 F N 3.084 122.874 119.950 -0.266 0.000 2.421 177 F HA 0.392 4.919 4.527 0.000 0.000 0.337 177 F C 0.173 175.836 175.800 -0.228 0.000 1.105 177 F CA -0.765 57.084 58.000 -0.253 0.000 1.049 177 F CB 1.418 40.253 39.000 -0.275 0.000 1.139 177 F HN 0.234 nan 8.300 nan 0.000 0.479 178 K N 2.561 122.908 120.400 -0.088 0.000 2.502 178 K HA 0.620 4.940 4.320 0.000 0.000 0.254 178 K C -1.138 175.365 176.600 -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 1.202 64.092 63.200 -0.517 0.000 1.077 179 S HN 0.392 nan 8.310 nan 0.000 0.485 180 I N 1.752 121.952 120.570 -0.618 0.000 2.447 180 I HA 0.372 4.542 4.170 0.000 0.000 0.287 180 I C -1.531 174.271 176.117 -0.524 0.000 1.023 180 I CA -0.461 60.546 61.300 -0.488 0.000 1.083 180 I CB 0.932 38.807 38.000 -0.208 0.000 1.245 180 I HN 0.574 nan 8.210 nan 0.000 0.434 181 Y N 6.254 126.566 120.300 0.020 0.000 2.342 181 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 181 Y C -0.213 175.807 175.900 0.201 0.000 0.965 181 Y CA -0.807 57.373 58.100 0.134 0.000 1.159 181 Y CB 1.356 39.824 38.460 0.014 0.000 1.157 181 Y HN 0.409 nan 8.280 nan 0.000 0.486 182 M N 3.493 123.325 119.600 0.387 0.000 2.046 182 M HA 0.550 5.030 4.480 0.000 0.000 0.309 182 M C -0.183 176.255 176.300 0.230 0.000 0.935 182 M CA -0.571 54.900 55.300 0.286 0.000 0.915 182 M CB 1.549 34.243 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 0.111 0.000 2.540 183 A HA 0.118 4.438 4.320 0.000 0.000 0.239 183 A C 0.904 178.461 177.584 -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 0.398 120.758 120.400 -0.066 0.000 2.365 184 K HA -0.052 4.268 4.320 0.000 0.000 0.199 184 K C 0.664 177.238 176.600 -0.044 0.000 1.045 184 K CA 1.442 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 0.285 120.643 120.400 -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 -2.339 53.917 56.287 -0.051 0.000 0.808 185 K CB 1.757 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 -0.009 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 -0.390 62.708 63.100 -0.003 0.000 0.763 186 P CB 0.861 32.567 31.700 0.010 0.000 0.810 187 V N 0.528 120.437 119.914 -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 1.816 121.647 119.800 0.052 0.000 2.289 188 Q HA 0.442 4.782 4.340 0.000 0.000 0.273 188 Q C -0.919 175.167 176.000 0.144 0.000 1.029 188 Q CA 0.404 56.249 55.803 0.070 0.000 0.896 188 Q CB 0.536 29.285 28.738 0.018 0.000 1.182 188 Q HN 0.790 nan 8.270 nan 0.000 0.385 189 L N 7.111 128.377 121.223 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 -2.031 52.770 54.840 -0.065 0.000 0.804 189 L CB 1.040 43.018 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 -1.458 107.346 108.800 0.007 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 -1.133 173.909 174.900 0.237 0.000 1.406 191 G CA -0.506 44.667 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 0.018 58.196 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 2.841 122.933 120.300 -0.347 0.000 2.829 193 Y HA 0.716 5.266 4.550 0.000 0.000 0.322 193 Y C -2.175 173.312 175.900 -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 39.687 38.460 -0.146 0.000 1.339 193 Y HN 0.310 nan 8.280 nan 0.000 0.469 194 Y N 0.055 120.180 120.300 -0.292 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 -0.394 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 2.935 122.720 119.914 -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 1.480 33.109 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 0.198 54.122 54.000 -0.127 0.000 0.871 196 D CB 1.825 42.563 40.800 -0.102 0.000 1.167 196 D HN 0.556 nan 8.370 nan 0.000 0.447 197 S N 1.690 117.300 115.700 -0.150 0.000 2.599 197 S HA 0.634 5.104 4.470 0.000 0.000 0.287 197 S C -0.384 174.152 174.600 -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 1.799 122.152 120.400 -0.077 0.000 2.731 198 K HA 0.415 4.735 4.320 0.000 0.000 0.257 198 K C -1.976 174.637 176.600 0.022 0.000 1.032 198 K CA -0.304 55.985 56.287 0.003 0.000 0.983 198 K CB 0.945 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 3.506 124.766 121.223 0.061 0.000 2.307 199 L HA 0.554 4.894 4.340 0.000 0.000 0.284 199 L C -1.320 175.698 176.870 0.247 0.000 1.023 199 L CA -0.386 54.525 54.840 0.119 0.000 0.810 199 L CB 1.161 43.273 42.059 0.090 0.000 1.231 199 L HN 0.602 nan 8.230 nan 0.000 0.423 200 D N 5.378 125.949 120.400 0.285 0.000 2.649 200 D HA 0.360 5.000 4.640 0.000 0.000 0.249 200 D C -0.414 176.073 176.300 0.313 0.000 1.112 200 D CA -0.226 53.956 54.000 0.304 0.000 0.850 200 D CB 2.611 43.604 40.800 0.321 0.000 1.399 200 D HN 0.239 nan 8.370 nan 0.000 0.503 201 I N 2.478 123.227 120.570 0.299 0.000 2.421 201 I HA 0.015 4.185 4.170 0.000 0.000 0.291 201 I C 1.997 178.246 176.117 0.221 0.000 1.089 201 I CA 0.182 61.652 61.300 0.284 0.000 1.354 201 I CB 0.206 38.382 38.000 0.292 0.000 1.413 201 I HN 0.407 nan 8.210 nan 0.000 0.513 202 T N 1.454 116.120 114.554 0.186 0.000 3.014 202 T HA 0.092 4.442 4.350 0.000 0.000 0.263 202 T C 0.678 175.421 174.700 0.071 0.000 1.078 202 T CA 0.527 62.703 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 0.325 116.061 115.700 0.060 0.000 2.611 203 S HA 0.563 5.033 4.470 0.000 0.000 0.270 203 S C -1.538 173.027 174.600 -0.059 0.000 1.131 203 S CA -0.933 57.247 58.200 -0.034 0.000 0.826 203 S CB 1.385 64.540 63.200 -0.075 0.000 1.095 203 S HN 1.019 nan 8.310 nan 0.000 0.461 204 H N -0.633 118.280 119.070 -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 -0.846 54.945 56.048 -0.428 0.000 1.159 204 H CB 0.090 29.396 29.762 -0.761 0.000 1.882 204 H HN 0.770 nan 8.280 nan 0.000 0.535 205 N N 0.429 118.909 118.700 -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 -0.158 52.703 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 -0.704 119.376 120.200 -0.199 0.000 2.051 206 E HA -0.204 4.146 4.350 0.000 0.000 0.192 206 E C -0.100 176.477 176.600 -0.038 0.000 0.991 206 E CA 1.559 57.894 56.400 -0.109 0.000 0.799 206 E CB -0.260 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 -0.077 4.563 4.640 0.000 0.000 0.229 207 D C -0.377 175.975 176.300 0.086 0.000 1.170 207 D CA -0.595 53.429 54.000 0.039 0.000 0.827 207 D CB -0.999 39.808 40.800 0.013 0.000 0.973 207 D HN 0.087 nan 8.370 nan 0.000 0.496 208 Y N 0.202 120.470 120.300 -0.054 0.000 3.225 208 Y HA -0.289 4.261 4.550 0.000 0.000 0.211 208 Y C 1.349 177.132 175.900 -0.194 0.000 1.223 208 Y CA 1.065 59.053 58.100 -0.187 0.000 1.284 208 Y CB -2.555 35.779 38.460 -0.210 0.000 1.367 208 Y HN 0.319 nan 8.280 nan 0.000 0.566 209 T N -3.445 111.056 114.554 -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 0.127 62.203 62.100 -0.039 0.000 0.988 209 T CB 0.779 69.641 68.868 -0.009 0.000 0.993 209 T HN 0.297 nan 8.240 nan 0.000 0.519 210 I N 1.713 122.171 120.570 -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 4.700 124.411 119.914 -0.339 0.000 3.049 211 V HA 0.517 4.637 4.120 0.000 0.000 0.309 211 V C -0.749 175.245 176.094 -0.166 0.000 1.148 211 V CA -0.731 61.345 62.300 -0.373 0.000 0.990 211 V CB 2.700 33.958 31.823 -0.942 0.000 1.039 211 V HN 0.640 nan 8.190 nan 0.000 0.430 212 E N 1.724 121.883 120.200 -0.069 0.000 2.256 212 E HA 0.616 4.966 4.350 0.000 0.000 0.268 212 E C -1.422 175.256 176.600 0.130 0.000 0.877 212 E CA -0.660 55.758 56.400 0.031 0.000 0.757 212 E CB 2.541 32.251 29.700 0.017 0.000 1.183 212 E HN 0.711 nan 8.360 nan 0.000 0.418 213 Q N 1.713 121.635 119.800 0.204 0.000 2.413 213 Q HA 0.474 4.814 4.340 0.000 0.000 0.276 213 Q C -1.471 174.709 176.000 0.300 0.000 1.099 213 Q CA -1.088 54.885 55.803 0.283 0.000 0.814 213 Q CB 2.683 31.639 28.738 0.364 0.000 1.379 213 Q HN 0.552 nan 8.270 nan 0.000 0.436 214 Y N 0.469 120.875 120.300 0.176 0.000 2.361 214 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 214 Y C -1.335 174.661 175.900 0.161 0.000 0.965 214 Y CA -0.535 57.658 58.100 0.155 0.000 1.091 214 Y CB 1.766 40.303 38.460 0.128 0.000 1.182 214 Y HN 0.700 nan 8.280 nan 0.000 0.450 215 E N 6.818 126.586 120.200 -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 -0.757 0.000 0.877 215 E CA -1.125 54.932 56.400 -0.571 0.000 0.758 215 E CB 1.415 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 3.045 123.267 120.500 -0.464 0.000 2.310 216 R HA 0.350 4.690 4.340 0.000 0.000 0.324 216 R C -1.450 174.727 176.300 -0.204 0.000 0.955 216 R CA -0.190 55.755 56.100 -0.260 0.000 0.830 216 R CB 1.710 32.027 30.300 0.029 0.000 1.154 216 R HN 0.445 nan 8.270 nan 0.000 0.458 217 T N 3.227 117.642 114.554 -0.232 0.000 2.921 217 T HA 0.358 4.708 4.350 0.000 0.000 0.297 217 T C -1.577 172.994 174.700 -0.216 0.000 1.013 217 T CA -0.576 61.401 62.100 -0.205 0.000 0.990 217 T CB 1.154 69.900 68.868 -0.203 0.000 1.023 217 T HN 0.745 nan 8.240 nan 0.000 0.447 218 E N 2.137 122.217 120.200 -0.201 0.000 2.292 218 E HA 0.544 4.894 4.350 0.000 0.000 0.272 218 E C -0.178 176.292 176.600 -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 2.105 110.716 108.800 -0.315 0.000 2.467 219 G HA2 0.540 4.500 3.960 0.000 0.000 0.257 219 G HA3 0.540 4.500 3.960 0.000 0.000 0.257 219 G C -0.196 174.700 174.900 -0.007 0.000 1.227 219 G CA -0.091 44.921 45.100 -0.147 0.000 0.835 219 G HN 0.605 nan 8.290 nan 0.000 0.556 220 R N 0.055 120.627 120.500 0.119 0.000 2.789 220 R HA 0.297 4.637 4.340 0.000 0.000 0.279 220 R C -1.384 174.958 176.300 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 31.012 30.300 0.039 0.000 1.312 220 R HN 0.504 nan 8.270 nan 0.000 0.479 221 H N 0.106 119.336 119.070 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 -0.336 55.912 56.048 0.333 0.000 1.322 221 H CB 0.728 30.636 29.762 0.242 0.000 1.544 221 H HN 0.431 nan 8.280 nan 0.000 0.565 222 H N 1.845 121.182 119.070 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 0.323 nan 8.280 nan 0.000 0.590 223 L N 5.043 126.139 121.223 -0.211 0.000 2.021 223 L HA -0.265 4.075 4.340 0.000 0.000 0.215 223 L C 2.043 179.143 176.870 0.384 0.000 1.074 223 L CA 1.534 56.378 54.840 0.007 0.000 0.760 223 L CB -1.067 40.887 42.059 -0.175 0.000 0.889 223 L HN 0.602 nan 8.230 nan 0.000 0.433 224 F N -0.805 119.354 119.950 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 -1.355 37.810 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