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 3l9r_1_E DATA FIRST_RESID 3 DATA SEQUENCE VFQGPTSFHL MQISTFVNST WAQNQGSGWL DDLQIHGWES DSGTAIFLKP DATA SEQUENCE WSKGNFSDDE VTELVDLFRA YFIGFTREVQ DRVNEFQLEY PFVIQVTAGc DATA SEQUENCE ELHSGXAIES SLRGALGGLD FVSIQNHScV PAPDSGSRGQ KFcALTTQYQ DATA SEQUENCE GISDIIERLL SETcPRYLLG VLDAGKAELQ RQVKPEAWLS SGPTPGPGRL DATA SEQUENCE LLVcHVSGFY PKPVRVMWMR GEQEQPGTQQ GDLMPNADWT WYLRVTLNVA DATA SEQUENCE AGEAAGLNcR VKHSSLGDQD IILYWH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.134 176.094 0.066 0.000 1.182 3 V CA 0.000 62.329 62.300 0.048 0.000 1.235 3 V CB 0.000 31.844 31.823 0.036 0.000 1.184 4 F N 2.702 122.636 119.950 -0.026 0.000 2.456 4 F HA 0.630 5.157 4.527 -0.001 0.000 0.358 4 F C 0.563 176.344 175.800 -0.032 0.000 1.095 4 F CA 0.022 58.008 58.000 -0.024 0.000 1.216 4 F CB 0.964 39.952 39.000 -0.019 0.000 1.125 4 F HN 0.618 nan 8.300 nan 0.000 0.549 5 Q N 4.794 124.135 119.800 -0.765 0.000 2.274 5 Q HA 0.574 4.913 4.340 -0.001 0.000 0.260 5 Q C 0.371 176.032 176.000 -0.564 0.000 0.974 5 Q CA -0.060 55.445 55.803 -0.498 0.000 0.876 5 Q CB 1.502 30.053 28.738 -0.312 0.000 1.297 5 Q HN 1.092 nan 8.270 nan 0.000 0.446 6 G N 2.764 111.433 108.800 -0.218 0.000 2.725 6 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 6 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 6 G C -2.670 172.305 174.900 0.126 0.000 1.357 6 G CA -0.882 44.199 45.100 -0.032 0.000 0.866 6 G HN 0.507 nan 8.290 nan 0.000 0.548 7 P HA 0.337 nan 4.420 nan 0.000 0.274 7 P C 0.547 178.023 177.300 0.293 0.000 1.237 7 P CA 0.905 64.138 63.100 0.222 0.000 0.793 7 P CB 1.125 32.942 31.700 0.194 0.000 0.977 8 T N -3.807 110.850 114.554 0.172 0.000 3.111 8 T HA 0.273 4.623 4.350 -0.001 0.000 0.284 8 T C 0.279 174.977 174.700 -0.004 0.000 0.983 8 T CA -0.224 61.897 62.100 0.035 0.000 0.900 8 T CB -0.546 68.273 68.868 -0.081 0.000 1.132 8 T HN 0.551 nan 8.240 nan 0.000 0.531 9 S N 0.601 116.344 115.700 0.071 0.000 2.541 9 S HA 0.777 5.246 4.470 -0.001 0.000 0.271 9 S C -1.552 173.116 174.600 0.112 0.000 1.133 9 S CA -0.920 57.299 58.200 0.032 0.000 0.876 9 S CB 1.990 65.218 63.200 0.047 0.000 1.105 9 S HN 0.259 nan 8.310 nan 0.000 0.470 10 F N 1.756 121.613 119.950 -0.155 0.000 2.495 10 F HA 0.748 5.275 4.527 -0.001 0.000 0.327 10 F C -0.915 174.686 175.800 -0.332 0.000 1.103 10 F CA -0.365 57.611 58.000 -0.041 0.000 0.949 10 F CB 1.606 40.696 39.000 0.150 0.000 1.142 10 F HN 0.886 nan 8.300 nan 0.000 0.457 11 H N 4.889 123.474 119.070 -0.809 0.000 2.806 11 H HA 0.522 5.077 4.556 -0.001 0.000 0.367 11 H C -1.053 173.797 175.328 -0.795 0.000 1.136 11 H CA -0.783 54.867 56.048 -0.663 0.000 1.178 11 H CB 1.960 31.562 29.762 -0.266 0.000 1.718 11 H HN 0.551 nan 8.280 nan 0.000 0.540 12 L N 3.060 124.020 121.223 -0.438 0.000 2.371 12 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 12 L C -0.078 176.711 176.870 -0.136 0.000 1.124 12 L CA -0.179 54.494 54.840 -0.279 0.000 0.816 12 L CB 0.804 42.622 42.059 -0.402 0.000 1.129 12 L HN 0.483 nan 8.230 nan 0.000 0.448 13 M N 4.179 123.760 119.600 -0.032 0.000 2.393 13 M HA 0.400 4.880 4.480 -0.001 0.000 0.316 13 M C -1.242 175.052 176.300 -0.011 0.000 1.087 13 M CA -0.394 54.892 55.300 -0.024 0.000 0.937 13 M CB 2.022 34.645 32.600 0.039 0.000 1.668 13 M HN 0.637 nan 8.290 nan 0.000 0.438 14 Q N 4.934 124.713 119.800 -0.034 0.000 2.304 14 Q HA 0.600 4.939 4.340 -0.001 0.000 0.270 14 Q C -2.193 173.800 176.000 -0.011 0.000 1.035 14 Q CA -0.624 55.189 55.803 0.017 0.000 0.781 14 Q CB 1.958 30.706 28.738 0.017 0.000 1.261 14 Q HN 0.869 nan 8.270 nan 0.000 0.444 15 I N 2.478 123.039 120.570 -0.016 0.000 2.410 15 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 15 I C -0.792 175.296 176.117 -0.049 0.000 1.009 15 I CA -0.307 60.983 61.300 -0.017 0.000 1.111 15 I CB 2.261 40.254 38.000 -0.011 0.000 1.262 15 I HN 0.452 nan 8.210 nan 0.000 0.443 16 S N 3.581 119.285 115.700 0.005 0.000 2.596 16 S HA 0.506 4.975 4.470 -0.001 0.000 0.318 16 S C -0.288 174.273 174.600 -0.065 0.000 1.097 16 S CA -0.554 57.619 58.200 -0.045 0.000 1.080 16 S CB 1.434 64.765 63.200 0.219 0.000 0.991 16 S HN 0.531 nan 8.310 nan 0.000 0.471 17 T N 3.981 118.383 114.554 -0.253 0.000 2.758 17 T HA 0.462 4.812 4.350 -0.001 0.000 0.285 17 T C -0.818 173.651 174.700 -0.386 0.000 0.981 17 T CA -0.203 61.801 62.100 -0.160 0.000 0.965 17 T CB -0.028 68.832 68.868 -0.013 0.000 0.927 17 T HN 0.353 nan 8.240 nan 0.000 0.448 18 F N 3.082 122.856 119.950 -0.295 0.000 2.308 18 F HA 0.339 4.866 4.527 -0.001 0.000 0.370 18 F C 1.104 176.812 175.800 -0.152 0.000 1.100 18 F CA -0.774 57.010 58.000 -0.361 0.000 1.108 18 F CB 0.797 39.220 39.000 -0.961 0.000 1.293 18 F HN 0.341 nan 8.300 nan 0.000 0.478 19 V N 2.058 122.034 119.914 0.103 0.000 2.426 19 V HA -0.025 4.094 4.120 -0.001 0.000 0.242 19 V C 0.411 176.374 176.094 -0.219 0.000 1.036 19 V CA 1.154 63.480 62.300 0.042 0.000 1.044 19 V CB -0.329 31.534 31.823 0.066 0.000 0.688 19 V HN 0.814 nan 8.190 nan 0.000 0.462 20 N N -2.188 116.250 118.700 -0.437 0.000 3.243 20 N HA 0.083 4.823 4.740 -0.001 0.000 0.280 20 N C 0.618 175.644 175.510 -0.807 0.000 1.545 20 N CA 0.113 52.569 53.050 -0.989 0.000 0.854 20 N CB 0.701 38.939 38.487 -0.414 0.000 1.612 20 N HN -0.069 nan 8.380 nan 0.000 0.577 21 S N -2.164 113.218 115.700 -0.530 0.000 2.500 21 S HA -0.113 4.356 4.470 -0.001 0.000 0.239 21 S C 0.981 175.593 174.600 0.021 0.000 0.989 21 S CA 1.460 59.636 58.200 -0.041 0.000 0.951 21 S CB -1.149 62.108 63.200 0.095 0.000 0.759 21 S HN 0.950 nan 8.310 nan 0.000 0.523 22 T N -4.737 109.815 114.554 -0.004 0.000 3.170 22 T HA 0.374 4.723 4.350 -0.001 0.000 0.288 22 T C -0.722 174.037 174.700 0.097 0.000 0.992 22 T CA -0.740 61.388 62.100 0.046 0.000 0.909 22 T CB -0.476 68.425 68.868 0.055 0.000 1.133 22 T HN 0.478 nan 8.240 nan 0.000 0.530 23 W N 1.274 122.499 121.300 -0.125 0.000 2.934 23 W HA 0.693 5.352 4.660 -0.001 0.000 0.333 23 W C -1.419 174.994 176.519 -0.176 0.000 1.035 23 W CA -0.484 56.779 57.345 -0.136 0.000 1.256 23 W CB 1.369 30.746 29.460 -0.138 0.000 1.306 23 W HN 0.326 nan 8.180 nan 0.000 0.430 24 A N 4.075 126.591 122.820 -0.508 0.000 2.549 24 A HA 0.735 5.054 4.320 -0.001 0.000 0.297 24 A C -1.666 175.387 177.584 -0.885 0.000 1.061 24 A CA -0.731 50.939 52.037 -0.612 0.000 0.690 24 A CB 2.226 20.816 19.000 -0.684 0.000 1.287 24 A HN 0.544 nan 8.150 nan 0.000 0.402 25 Q N 1.567 120.931 119.800 -0.725 0.000 2.356 25 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 25 Q C -1.567 174.175 176.000 -0.431 0.000 1.058 25 Q CA -0.760 54.693 55.803 -0.583 0.000 0.802 25 Q CB 1.566 30.061 28.738 -0.406 0.000 1.303 25 Q HN 0.759 nan 8.270 nan 0.000 0.444 26 N N 3.015 121.471 118.700 -0.406 0.000 2.362 26 N HA 0.340 5.079 4.740 -0.001 0.000 0.298 26 N C -1.331 173.950 175.510 -0.382 0.000 1.048 26 N CA -0.411 52.359 53.050 -0.466 0.000 0.858 26 N CB 2.018 40.013 38.487 -0.821 0.000 1.218 26 N HN 0.584 nan 8.380 nan 0.000 0.488 27 Q N 0.176 119.801 119.800 -0.292 0.000 2.365 27 Q HA 0.745 5.084 4.340 -0.001 0.000 0.269 27 Q C -0.364 175.565 176.000 -0.119 0.000 1.061 27 Q CA -1.103 54.618 55.803 -0.137 0.000 0.816 27 Q CB 2.696 31.413 28.738 -0.034 0.000 1.325 27 Q HN 0.675 nan 8.270 nan 0.000 0.446 28 G N 0.394 109.195 108.800 0.001 0.000 2.660 28 G HA2 0.748 4.707 3.960 -0.001 0.000 0.294 28 G HA3 0.748 4.707 3.960 -0.001 0.000 0.294 28 G C -1.134 173.873 174.900 0.179 0.000 1.369 28 G CA -0.511 44.616 45.100 0.044 0.000 0.912 28 G HN 0.626 nan 8.290 nan 0.000 0.479 29 S N -1.239 114.569 115.700 0.179 0.000 2.615 29 S HA 0.838 5.308 4.470 -0.001 0.000 0.268 29 S C -0.493 174.226 174.600 0.199 0.000 1.146 29 S CA -0.319 58.004 58.200 0.206 0.000 0.818 29 S CB 1.448 64.839 63.200 0.319 0.000 1.111 29 S HN 1.864 nan 8.310 nan 0.000 0.465 30 G N -0.415 108.447 108.800 0.103 0.000 2.524 30 G HA2 0.689 4.649 3.960 -0.001 0.000 0.310 30 G HA3 0.689 4.649 3.960 -0.001 0.000 0.310 30 G C -2.052 172.831 174.900 -0.028 0.000 1.279 30 G CA -0.781 44.475 45.100 0.259 0.000 0.974 30 G HN 0.569 nan 8.290 nan 0.000 0.484 31 W N 0.691 122.023 121.300 0.054 0.000 3.022 31 W HA 0.551 5.211 4.660 -0.001 0.000 0.335 31 W C -0.644 176.003 176.519 0.213 0.000 1.133 31 W CA -0.781 56.634 57.345 0.116 0.000 1.219 31 W CB 1.970 31.453 29.460 0.038 0.000 1.409 31 W HN 0.232 nan 8.180 nan 0.000 0.507 32 L N 4.235 125.733 121.223 0.457 0.000 2.262 32 L HA 0.243 4.583 4.340 -0.001 0.000 0.288 32 L C 0.262 177.305 176.870 0.290 0.000 1.035 32 L CA -0.209 54.860 54.840 0.381 0.000 0.820 32 L CB 0.675 42.941 42.059 0.346 0.000 1.204 32 L HN 0.552 nan 8.230 nan 0.000 0.424 33 D N 1.875 122.436 120.400 0.268 0.000 3.910 33 D HA -0.323 4.317 4.640 -0.001 0.000 0.153 33 D C 0.657 177.101 176.300 0.240 0.000 0.802 33 D CA 2.307 56.437 54.000 0.217 0.000 1.009 33 D CB -0.277 40.619 40.800 0.160 0.000 0.453 33 D HN 0.868 nan 8.370 nan 0.000 0.422 34 D N 0.805 121.340 120.400 0.225 0.000 2.427 34 D HA 0.165 4.804 4.640 -0.001 0.000 0.224 34 D C 0.078 176.612 176.300 0.390 0.000 1.157 34 D CA -0.060 54.109 54.000 0.282 0.000 0.828 34 D CB -0.746 40.180 40.800 0.210 0.000 0.974 34 D HN 0.338 nan 8.370 nan 0.000 0.498 35 L N 0.616 121.973 121.223 0.224 0.000 2.287 35 L HA 0.333 4.673 4.340 -0.001 0.000 0.287 35 L C 0.346 177.193 176.870 -0.038 0.000 1.022 35 L CA -0.815 53.889 54.840 -0.226 0.000 0.814 35 L CB 1.906 43.394 42.059 -0.951 0.000 1.217 35 L HN -0.053 nan 8.230 nan 0.000 0.420 36 Q N 3.696 123.361 119.800 -0.225 0.000 2.293 36 Q HA 0.206 4.545 4.340 -0.001 0.000 0.263 36 Q C 0.617 176.499 176.000 -0.197 0.000 1.002 36 Q CA -0.096 55.260 55.803 -0.745 0.000 0.910 36 Q CB 1.043 29.062 28.738 -1.199 0.000 1.185 36 Q HN 0.815 nan 8.270 nan 0.000 0.401 37 I N 0.118 120.528 120.570 -0.266 0.000 4.187 37 I HA 0.279 4.448 4.170 -0.001 0.000 0.326 37 I C -0.465 175.348 176.117 -0.507 0.000 1.302 37 I CA -0.338 60.786 61.300 -0.293 0.000 1.196 37 I CB 0.459 38.331 38.000 -0.212 0.000 1.095 37 I HN 0.465 nan 8.210 nan 0.000 0.411 38 H N 0.944 119.953 119.070 -0.102 0.000 2.600 38 H HA 0.773 5.328 4.556 -0.001 0.000 0.357 38 H C -0.001 175.237 175.328 -0.150 0.000 1.106 38 H CA -0.532 55.449 56.048 -0.111 0.000 1.193 38 H CB 1.984 31.747 29.762 0.000 0.000 1.594 38 H HN 0.203 nan 8.280 nan 0.000 0.526 39 G N 0.899 109.697 108.800 -0.004 0.000 2.667 39 G HA2 0.358 4.317 3.960 -0.001 0.000 0.310 39 G HA3 0.358 4.317 3.960 -0.001 0.000 0.310 39 G C -1.621 173.369 174.900 0.151 0.000 1.259 39 G CA -0.753 44.366 45.100 0.031 0.000 1.019 39 G HN 0.590 nan 8.290 nan 0.000 0.496 40 W N 0.723 121.988 121.300 -0.059 0.000 3.216 40 W HA 0.346 5.005 4.660 -0.001 0.000 0.335 40 W C -1.053 175.436 176.519 -0.050 0.000 1.077 40 W CA -0.541 56.782 57.345 -0.037 0.000 1.252 40 W CB 1.520 30.993 29.460 0.022 0.000 1.312 40 W HN 0.544 nan 8.180 nan 0.000 0.446 41 E N 3.491 123.370 120.200 -0.535 0.000 2.052 41 E HA 0.117 4.466 4.350 -0.001 0.000 0.283 41 E C 0.761 177.001 176.600 -0.600 0.000 1.071 41 E CA -0.137 56.010 56.400 -0.422 0.000 0.851 41 E CB 1.724 31.225 29.700 -0.332 0.000 1.066 41 E HN 0.262 nan 8.360 nan 0.000 0.396 42 S N 2.898 118.441 115.700 -0.262 0.000 2.402 42 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 42 S C 1.179 175.718 174.600 -0.102 0.000 1.021 42 S CA 0.748 58.899 58.200 -0.082 0.000 0.974 42 S CB 0.066 63.250 63.200 -0.027 0.000 0.800 42 S HN 0.490 nan 8.310 nan 0.000 0.484 43 D N 1.810 122.127 120.400 -0.138 0.000 2.078 43 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 43 D C 2.286 178.527 176.300 -0.098 0.000 0.990 43 D CA 1.806 55.744 54.000 -0.104 0.000 0.827 43 D CB -0.453 40.290 40.800 -0.095 0.000 0.975 43 D HN 0.543 nan 8.370 nan 0.000 0.451 44 S N -0.704 114.905 115.700 -0.152 0.000 2.527 44 S HA 0.221 4.690 4.470 -0.001 0.000 0.222 44 S C 1.606 176.102 174.600 -0.175 0.000 0.985 44 S CA 0.661 58.779 58.200 -0.137 0.000 0.921 44 S CB 0.332 63.442 63.200 -0.149 0.000 0.772 44 S HN 0.371 nan 8.310 nan 0.000 0.529 45 G N 2.180 110.793 108.800 -0.311 0.000 2.314 45 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.292 45 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.292 45 G C 0.008 174.351 174.900 -0.929 0.000 1.059 45 G CA 0.309 45.129 45.100 -0.468 0.000 0.982 45 G HN 1.174 nan 8.290 nan 0.000 0.505 46 T N -2.349 111.598 114.554 -1.012 0.000 2.855 46 T HA 0.861 5.210 4.350 -0.001 0.000 0.281 46 T C 0.417 174.689 174.700 -0.713 0.000 1.007 46 T CA 0.196 61.892 62.100 -0.674 0.000 1.009 46 T CB 2.344 71.019 68.868 -0.321 0.000 0.983 46 T HN 1.730 nan 8.240 nan 0.000 0.455 47 A N 2.908 125.525 122.820 -0.338 0.000 2.351 47 A HA 0.691 5.011 4.320 -0.001 0.000 0.257 47 A C -0.036 177.283 177.584 -0.441 0.000 1.087 47 A CA -0.814 51.064 52.037 -0.265 0.000 0.798 47 A CB -0.177 18.650 19.000 -0.288 0.000 1.033 47 A HN 0.901 nan 8.150 nan 0.000 0.488 48 I N 1.084 121.386 120.570 -0.447 0.000 2.418 48 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 48 I C -1.335 174.530 176.117 -0.420 0.000 1.008 48 I CA -0.073 61.027 61.300 -0.333 0.000 1.104 48 I CB 1.532 39.438 38.000 -0.157 0.000 1.264 48 I HN 0.509 nan 8.210 nan 0.000 0.438 49 F N 6.420 126.392 119.950 0.037 0.000 2.335 49 F HA 0.338 4.865 4.527 -0.001 0.000 0.365 49 F C 1.022 176.756 175.800 -0.110 0.000 1.122 49 F CA -0.477 57.533 58.000 0.017 0.000 1.151 49 F CB 0.658 39.681 39.000 0.037 0.000 1.282 49 F HN 0.393 nan 8.300 nan 0.000 0.513 50 L N 1.961 123.133 121.223 -0.084 0.000 2.395 50 L HA 0.038 4.377 4.340 -0.001 0.000 0.218 50 L C 0.894 177.576 176.870 -0.313 0.000 1.130 50 L CA 0.945 55.672 54.840 -0.190 0.000 0.826 50 L CB -0.287 41.645 42.059 -0.212 0.000 0.941 50 L HN 0.338 nan 8.230 nan 0.000 0.451 51 K N -0.866 119.283 120.400 -0.418 0.000 2.385 51 K HA 0.315 4.634 4.320 -0.001 0.000 0.248 51 K C -1.877 174.394 176.600 -0.549 0.000 0.955 51 K CA -1.848 54.006 56.287 -0.721 0.000 0.816 51 K CB 1.784 33.383 32.500 -1.502 0.000 1.250 51 K HN -0.417 nan 8.250 nan 0.000 0.434 52 P HA -0.142 nan 4.420 nan 0.000 0.217 52 P C 0.469 177.720 177.300 -0.082 0.000 1.148 52 P CA 1.389 64.379 63.100 -0.184 0.000 0.828 52 P CB 0.124 31.807 31.700 -0.028 0.000 0.783 53 W N -3.571 117.737 121.300 0.013 0.000 2.991 53 W HA 0.453 5.113 4.660 -0.001 0.000 0.391 53 W C 0.651 177.201 176.519 0.052 0.000 1.054 53 W CA -0.252 57.105 57.345 0.020 0.000 1.856 53 W CB -1.172 28.294 29.460 0.011 0.000 1.132 53 W HN -0.208 nan 8.180 nan 0.000 0.601 54 S N 1.740 117.398 115.700 -0.070 0.000 2.465 54 S HA -0.163 4.306 4.470 -0.001 0.000 0.241 54 S C 1.544 176.381 174.600 0.395 0.000 1.000 54 S CA 1.346 59.597 58.200 0.085 0.000 0.964 54 S CB -0.164 63.103 63.200 0.111 0.000 0.763 54 S HN 0.324 nan 8.310 nan 0.000 0.512 55 K N 0.723 121.267 120.400 0.240 0.000 2.387 55 K HA 0.276 4.595 4.320 -0.001 0.000 0.198 55 K C 1.435 178.181 176.600 0.243 0.000 1.022 55 K CA 0.299 56.725 56.287 0.232 0.000 1.128 55 K CB 0.267 32.768 32.500 0.001 0.000 0.853 55 K HN 0.327 nan 8.250 nan 0.000 0.523 56 G N 3.364 112.277 108.800 0.188 0.000 2.611 56 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.301 56 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.301 56 G C 0.248 175.209 174.900 0.101 0.000 1.233 56 G CA 0.583 45.692 45.100 0.015 0.000 0.993 56 G HN 0.512 nan 8.290 nan 0.000 0.553 57 N N 0.801 119.583 118.700 0.135 0.000 2.295 57 N HA 0.267 5.007 4.740 -0.001 0.000 0.221 57 N C 0.092 175.836 175.510 0.390 0.000 1.129 57 N CA -0.180 52.999 53.050 0.216 0.000 0.836 57 N CB -0.231 38.352 38.487 0.160 0.000 1.040 57 N HN 0.486 nan 8.380 nan 0.000 0.494 58 F N 1.505 121.516 119.950 0.102 0.000 2.384 58 F HA 0.198 4.725 4.527 -0.001 0.000 0.338 58 F C 1.414 177.240 175.800 0.043 0.000 1.103 58 F CA -1.283 56.772 58.000 0.092 0.000 1.157 58 F CB 0.996 40.082 39.000 0.143 0.000 1.167 58 F HN -0.001 nan 8.300 nan 0.000 0.529 59 S N 1.481 117.249 115.700 0.114 0.000 2.573 59 S HA -0.026 4.443 4.470 -0.001 0.000 0.277 59 S C 0.682 175.319 174.600 0.060 0.000 1.346 59 S CA -0.817 57.417 58.200 0.056 0.000 1.034 59 S CB 0.937 64.138 63.200 0.001 0.000 0.879 59 S HN 0.611 nan 8.310 nan 0.000 0.528 60 D N 1.497 121.909 120.400 0.020 0.000 2.154 60 D HA -0.144 4.495 4.640 -0.001 0.000 0.190 60 D C 1.354 177.662 176.300 0.014 0.000 1.003 60 D CA 1.948 55.947 54.000 -0.002 0.000 0.849 60 D CB -0.522 40.268 40.800 -0.017 0.000 0.942 60 D HN 0.696 nan 8.370 nan 0.000 0.446 61 D N -0.067 120.337 120.400 0.006 0.000 2.123 61 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 61 D C 1.946 178.248 176.300 0.003 0.000 0.992 61 D CA 0.989 54.989 54.000 0.001 0.000 0.833 61 D CB -0.258 40.535 40.800 -0.011 0.000 0.954 61 D HN 0.449 nan 8.370 nan 0.000 0.455 62 E N 0.203 120.402 120.200 -0.001 0.000 2.107 62 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 62 E C 1.990 178.639 176.600 0.080 0.000 0.982 62 E CA 0.496 56.887 56.400 -0.014 0.000 0.809 62 E CB 0.159 29.771 29.700 -0.145 0.000 0.756 62 E HN -0.019 nan 8.360 nan 0.000 0.459 63 V N 0.876 120.877 119.914 0.145 0.000 2.295 63 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 63 V C 2.374 178.542 176.094 0.123 0.000 1.049 63 V CA 2.238 64.641 62.300 0.172 0.000 1.024 63 V CB -0.767 31.139 31.823 0.139 0.000 0.648 63 V HN 0.411 nan 8.190 nan 0.000 0.447 64 T N -0.392 114.213 114.554 0.085 0.000 2.720 64 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 64 T C 1.784 176.504 174.700 0.032 0.000 1.037 64 T CA 1.825 63.970 62.100 0.075 0.000 1.144 64 T CB -0.287 68.611 68.868 0.051 0.000 0.864 64 T HN 0.617 nan 8.240 nan 0.000 0.444 65 E N 0.582 120.783 120.200 0.001 0.000 2.118 65 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 65 E C 2.220 178.750 176.600 -0.117 0.000 0.992 65 E CA 0.830 57.206 56.400 -0.039 0.000 0.804 65 E CB -0.265 29.412 29.700 -0.037 0.000 0.741 65 E HN 0.436 nan 8.360 nan 0.000 0.458 66 L N 0.354 121.487 121.223 -0.149 0.000 2.044 66 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 66 L C 2.486 178.961 176.870 -0.659 0.000 1.075 66 L CA 0.629 55.214 54.840 -0.424 0.000 0.747 66 L CB -0.334 41.570 42.059 -0.259 0.000 0.903 66 L HN 0.033 nan 8.230 nan 0.000 0.435 67 V N -0.057 119.758 119.914 -0.166 0.000 2.332 67 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 67 V C 2.116 178.296 176.094 0.143 0.000 1.055 67 V CA 1.961 64.344 62.300 0.140 0.000 1.038 67 V CB -0.591 31.403 31.823 0.284 0.000 0.651 67 V HN 0.444 nan 8.190 nan 0.000 0.450 68 D N -0.195 120.232 120.400 0.045 0.000 2.123 68 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 68 D C 1.948 178.264 176.300 0.027 0.000 0.992 68 D CA 1.201 55.237 54.000 0.060 0.000 0.833 68 D CB -0.333 40.483 40.800 0.026 0.000 0.954 68 D HN 0.351 nan 8.370 nan 0.000 0.455 69 L N -0.117 121.026 121.223 -0.133 0.000 2.017 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 69 L C 1.990 178.833 176.870 -0.046 0.000 1.073 69 L CA 1.397 56.143 54.840 -0.157 0.000 0.745 69 L CB -0.424 41.422 42.059 -0.355 0.000 0.894 69 L HN -0.105 nan 8.230 nan 0.000 0.432 70 F N -0.376 119.583 119.950 0.015 0.000 2.234 70 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 70 F C 2.690 178.517 175.800 0.045 0.000 1.087 70 F CA 1.244 59.151 58.000 -0.155 0.000 1.340 70 F CB -1.126 37.607 39.000 -0.446 0.000 1.031 70 F HN 0.086 nan 8.300 nan 0.000 0.500 71 R N 0.800 121.600 120.500 0.499 0.000 2.080 71 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 71 R C 2.356 178.880 176.300 0.373 0.000 1.137 71 R CA 1.694 58.151 56.100 0.596 0.000 0.943 71 R CB -0.597 29.974 30.300 0.451 0.000 0.846 71 R HN 0.198 nan 8.270 nan 0.000 0.431 72 A N -0.191 122.779 122.820 0.250 0.000 1.933 72 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 72 A C 2.043 179.739 177.584 0.187 0.000 1.175 72 A CA 1.372 53.521 52.037 0.186 0.000 0.628 72 A CB -0.919 18.164 19.000 0.138 0.000 0.814 72 A HN 0.667 nan 8.150 nan 0.000 0.444 73 Y N -0.368 119.971 120.300 0.065 0.000 2.097 73 Y HA -0.260 4.289 4.550 -0.001 0.000 0.282 73 Y C 1.894 177.827 175.900 0.054 0.000 1.152 73 Y CA 2.055 60.153 58.100 -0.004 0.000 1.136 73 Y CB -0.591 37.779 38.460 -0.151 0.000 0.975 73 Y HN 0.253 nan 8.280 nan 0.000 0.498 74 F N 0.081 119.990 119.950 -0.068 0.000 2.134 74 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 74 F C 2.358 178.142 175.800 -0.027 0.000 1.097 74 F CA 1.415 59.330 58.000 -0.142 0.000 1.264 74 F CB -0.869 38.143 39.000 0.020 0.000 1.001 74 F HN 0.085 nan 8.300 nan 0.000 0.479 75 I N -0.538 120.172 120.570 0.233 0.000 2.142 75 I HA -0.241 3.928 4.170 -0.001 0.000 0.240 75 I C 2.791 178.965 176.117 0.096 0.000 1.078 75 I CA 1.549 62.938 61.300 0.147 0.000 1.343 75 I CB -1.286 36.795 38.000 0.136 0.000 1.046 75 I HN 0.183 nan 8.210 nan 0.000 0.405 76 G N 0.858 109.700 108.800 0.070 0.000 2.514 76 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.217 76 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.217 76 G C 1.640 176.542 174.900 0.005 0.000 1.198 76 G CA 0.957 46.081 45.100 0.040 0.000 0.780 76 G HN 0.364 nan 8.290 nan 0.000 0.565 77 F N 1.994 121.805 119.950 -0.232 0.000 2.065 77 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 77 F C 2.889 178.685 175.800 -0.007 0.000 1.112 77 F CA 2.449 60.312 58.000 -0.229 0.000 1.212 77 F CB -0.647 38.020 39.000 -0.554 0.000 0.975 77 F HN 0.136 nan 8.300 nan 0.000 0.476 78 T N 1.033 115.699 114.554 0.188 0.000 2.684 78 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 78 T C 2.085 176.836 174.700 0.084 0.000 1.036 78 T CA 1.654 63.873 62.100 0.198 0.000 1.148 78 T CB -0.320 68.632 68.868 0.139 0.000 0.863 78 T HN 0.257 nan 8.240 nan 0.000 0.436 79 R N 0.729 121.250 120.500 0.036 0.000 2.094 79 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 79 R C 2.604 178.886 176.300 -0.029 0.000 1.137 79 R CA 1.398 57.510 56.100 0.020 0.000 0.943 79 R CB -0.291 30.024 30.300 0.026 0.000 0.850 79 R HN 0.398 nan 8.270 nan 0.000 0.433 80 E N 0.241 120.381 120.200 -0.099 0.000 2.058 80 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 80 E C 2.161 178.623 176.600 -0.230 0.000 0.997 80 E CA 1.176 57.481 56.400 -0.157 0.000 0.801 80 E CB -0.299 29.265 29.700 -0.226 0.000 0.746 80 E HN 0.139 nan 8.360 nan 0.000 0.450 81 V N 1.934 121.624 119.914 -0.372 0.000 2.295 81 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 81 V C 2.505 178.452 176.094 -0.245 0.000 1.049 81 V CA 1.628 63.639 62.300 -0.482 0.000 1.024 81 V CB -0.517 30.771 31.823 -0.892 0.000 0.648 81 V HN 0.229 nan 8.190 nan 0.000 0.447 82 Q N -0.379 119.389 119.800 -0.053 0.000 2.152 82 Q HA -0.260 4.079 4.340 -0.001 0.000 0.206 82 Q C 2.075 178.110 176.000 0.058 0.000 0.985 82 Q CA 1.773 57.633 55.803 0.096 0.000 0.863 82 Q CB -0.620 28.221 28.738 0.170 0.000 0.904 82 Q HN 0.662 nan 8.270 nan 0.000 0.422 83 D N 0.169 120.578 120.400 0.015 0.000 2.178 83 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 83 D C 1.263 177.579 176.300 0.027 0.000 0.980 83 D CA 0.806 54.822 54.000 0.028 0.000 0.842 83 D CB 0.187 41.001 40.800 0.023 0.000 0.948 83 D HN 0.233 nan 8.370 nan 0.000 0.472 84 R N -0.044 120.448 120.500 -0.014 0.000 2.393 84 R HA 0.119 4.458 4.340 -0.001 0.000 0.244 84 R C 2.032 178.353 176.300 0.034 0.000 0.920 84 R CA -0.178 55.948 56.100 0.043 0.000 1.076 84 R CB 0.671 30.978 30.300 0.012 0.000 1.119 84 R HN -0.034 nan 8.270 nan 0.000 0.524 85 V N 1.816 121.702 119.914 -0.046 0.000 2.282 85 V HA -0.351 3.768 4.120 -0.001 0.000 0.249 85 V C 1.709 177.758 176.094 -0.076 0.000 1.057 85 V CA 1.979 64.206 62.300 -0.122 0.000 1.032 85 V CB -0.349 31.399 31.823 -0.125 0.000 0.645 85 V HN 0.384 nan 8.190 nan 0.000 0.447 86 N N -0.219 118.472 118.700 -0.015 0.000 2.080 86 N HA -0.173 4.567 4.740 -0.001 0.000 0.189 86 N C 1.916 177.423 175.510 -0.005 0.000 1.036 86 N CA 1.624 54.667 53.050 -0.012 0.000 0.846 86 N CB -0.446 38.047 38.487 0.008 0.000 1.015 86 N HN 0.656 nan 8.380 nan 0.000 0.423 87 E N -0.352 119.869 120.200 0.035 0.000 2.130 87 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 87 E C 0.551 177.079 176.600 -0.120 0.000 0.998 87 E CA 1.040 57.433 56.400 -0.012 0.000 0.806 87 E CB -0.091 29.647 29.700 0.064 0.000 0.738 87 E HN 0.348 nan 8.360 nan 0.000 0.459 88 F N 0.450 120.340 119.950 -0.100 0.000 2.664 88 F HA 0.207 4.734 4.527 -0.001 0.000 0.303 88 F C 0.082 175.784 175.800 -0.165 0.000 1.092 88 F CA -0.167 57.764 58.000 -0.115 0.000 1.305 88 F CB 0.410 39.319 39.000 -0.151 0.000 1.054 88 F HN -0.110 nan 8.300 nan 0.000 0.565 89 Q N 1.434 121.214 119.800 -0.035 0.000 2.431 89 Q HA -0.205 4.134 4.340 -0.001 0.000 0.344 89 Q C -0.825 175.078 176.000 -0.163 0.000 1.384 89 Q CA 0.215 55.965 55.803 -0.088 0.000 0.984 89 Q CB -1.651 27.047 28.738 -0.068 0.000 1.204 89 Q HN 0.465 nan 8.270 nan 0.000 0.392 90 L N 0.084 121.133 121.223 -0.290 0.000 2.334 90 L HA 0.641 4.980 4.340 -0.001 0.000 0.277 90 L C 0.757 177.390 176.870 -0.395 0.000 1.075 90 L CA -0.191 54.331 54.840 -0.530 0.000 0.804 90 L CB 1.073 42.456 42.059 -1.126 0.000 1.174 90 L HN 0.327 nan 8.230 nan 0.000 0.438 91 E N 2.278 122.328 120.200 -0.250 0.000 2.145 91 E HA 0.401 4.750 4.350 -0.001 0.000 0.270 91 E C -1.293 175.405 176.600 0.163 0.000 0.906 91 E CA -0.719 55.646 56.400 -0.059 0.000 0.761 91 E CB 1.023 30.725 29.700 0.003 0.000 1.116 91 E HN 0.373 nan 8.360 nan 0.000 0.408 92 Y N 2.710 123.186 120.300 0.294 0.000 2.610 92 Y HA 0.324 4.873 4.550 -0.001 0.000 0.332 92 Y C -1.254 174.747 175.900 0.169 0.000 1.201 92 Y CA -1.333 56.931 58.100 0.274 0.000 1.465 92 Y CB 0.382 38.949 38.460 0.179 0.000 1.283 92 Y HN 0.492 nan 8.280 nan 0.000 0.563 93 P HA 0.441 nan 4.420 nan 0.000 0.282 93 P C -1.321 176.188 177.300 0.348 0.000 1.259 93 P CA -0.497 62.788 63.100 0.309 0.000 0.826 93 P CB 1.136 32.931 31.700 0.158 0.000 1.064 94 F N -1.368 118.725 119.950 0.237 0.000 2.641 94 F HA 0.625 5.151 4.527 -0.001 0.000 0.308 94 F C -1.581 174.355 175.800 0.225 0.000 1.105 94 F CA -1.329 56.762 58.000 0.152 0.000 0.964 94 F CB 0.941 39.965 39.000 0.040 0.000 1.294 94 F HN 0.007 nan 8.300 nan 0.000 0.442 95 V N 3.839 123.947 119.914 0.323 0.000 2.483 95 V HA 0.518 4.638 4.120 -0.001 0.000 0.295 95 V C -0.090 176.176 176.094 0.287 0.000 1.035 95 V CA -0.713 61.737 62.300 0.251 0.000 0.896 95 V CB 1.661 33.569 31.823 0.141 0.000 0.986 95 V HN 0.761 nan 8.190 nan 0.000 0.447 96 I N 3.968 124.732 120.570 0.324 0.000 2.412 96 I HA 0.482 4.651 4.170 -0.001 0.000 0.296 96 I C -0.157 176.044 176.117 0.140 0.000 0.987 96 I CA -0.266 61.176 61.300 0.236 0.000 1.180 96 I CB 1.807 40.044 38.000 0.395 0.000 1.340 96 I HN 0.641 nan 8.210 nan 0.000 0.455 97 Q N 4.726 124.562 119.800 0.059 0.000 2.377 97 Q HA 0.761 5.100 4.340 -0.001 0.000 0.271 97 Q C -1.491 174.498 176.000 -0.019 0.000 1.077 97 Q CA -0.822 54.987 55.803 0.009 0.000 0.820 97 Q CB 3.392 32.124 28.738 -0.010 0.000 1.347 97 Q HN 0.360 nan 8.270 nan 0.000 0.444 98 V N 1.060 120.944 119.914 -0.050 0.000 2.760 98 V HA 0.605 4.725 4.120 -0.001 0.000 0.309 98 V C -0.587 175.448 176.094 -0.099 0.000 1.077 98 V CA -0.787 61.472 62.300 -0.067 0.000 0.910 98 V CB 2.160 33.934 31.823 -0.082 0.000 1.008 98 V HN 0.957 nan 8.190 nan 0.000 0.424 99 T N 0.874 115.367 114.554 -0.102 0.000 2.863 99 T HA 0.925 5.274 4.350 -0.001 0.000 0.285 99 T C -0.547 174.123 174.700 -0.050 0.000 1.009 99 T CA -0.567 61.462 62.100 -0.118 0.000 0.989 99 T CB 2.050 70.783 68.868 -0.226 0.000 1.004 99 T HN 1.384 nan 8.240 nan 0.000 0.455 100 A N 1.276 124.086 122.820 -0.015 0.000 2.437 100 A HA 1.009 5.328 4.320 -0.001 0.000 0.293 100 A C 0.142 177.750 177.584 0.039 0.000 1.038 100 A CA -0.147 51.896 52.037 0.010 0.000 0.708 100 A CB 1.298 20.242 19.000 -0.092 0.000 1.251 100 A HN 1.875 nan 8.150 nan 0.000 0.409 101 G N -0.470 108.376 108.800 0.078 0.000 2.399 101 G HA2 0.604 4.563 3.960 -0.001 0.000 0.256 101 G HA3 0.604 4.563 3.960 -0.001 0.000 0.256 101 G C -0.498 174.384 174.900 -0.030 0.000 1.236 101 G CA 0.494 45.575 45.100 -0.031 0.000 0.914 101 G HN 2.378 nan 8.290 nan 0.000 0.482 102 c N -1.804 116.723 118.600 -0.122 0.000 3.291 102 c HA 0.951 5.521 4.570 -0.001 0.000 0.316 102 c C -0.907 173.128 174.090 -0.092 0.000 1.391 102 c CA -0.841 55.470 56.329 -0.031 0.000 1.394 102 c CB 1.477 44.019 42.510 0.053 0.000 1.744 102 c HN 1.132 nan 8.230 nan 0.000 0.461 103 E N 0.255 120.408 120.200 -0.078 0.000 2.321 103 E HA 0.570 4.919 4.350 -0.001 0.000 0.278 103 E C -1.660 174.754 176.600 -0.311 0.000 0.902 103 E CA -0.576 55.717 56.400 -0.177 0.000 0.758 103 E CB 1.722 31.312 29.700 -0.184 0.000 1.213 103 E HN 0.633 nan 8.360 nan 0.000 0.426 104 L N 3.633 124.664 121.223 -0.320 0.000 2.439 104 L HA 0.219 4.558 4.340 -0.001 0.000 0.269 104 L C -0.267 176.267 176.870 -0.560 0.000 1.179 104 L CA 0.420 55.053 54.840 -0.345 0.000 0.828 104 L CB 0.377 42.240 42.059 -0.326 0.000 1.106 104 L HN 0.446 nan 8.230 nan 0.000 0.467 105 H N 1.234 120.255 119.070 -0.081 0.000 2.744 105 H HA 0.156 4.711 4.556 -0.001 0.000 0.339 105 H C -0.314 174.965 175.328 -0.082 0.000 1.004 105 H CA -0.689 55.318 56.048 -0.069 0.000 1.257 105 H CB 1.899 31.640 29.762 -0.036 0.000 1.552 105 H HN 0.501 nan 8.280 nan 0.000 0.522 106 S N 2.573 118.287 115.700 0.023 0.000 3.361 106 S HA 0.241 4.711 4.470 -0.001 0.000 0.396 106 S C 0.658 175.264 174.600 0.010 0.000 1.165 106 S CA 0.868 59.060 58.200 -0.013 0.000 1.192 106 S CB -0.724 62.475 63.200 -0.002 0.000 0.843 106 S HN 1.015 nan 8.310 nan 0.000 0.528 110 I N 1.953 122.555 120.570 0.053 0.000 2.416 110 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 110 I C 0.711 176.880 176.117 0.087 0.000 1.051 110 I CA 0.218 61.544 61.300 0.042 0.000 1.375 110 I CB 1.129 39.142 38.000 0.021 0.000 1.407 110 I HN 0.709 nan 8.210 nan 0.000 0.516 111 E N 5.987 126.255 120.200 0.113 0.000 2.179 111 E HA 0.511 4.861 4.350 -0.001 0.000 0.275 111 E C -1.335 175.324 176.600 0.099 0.000 0.945 111 E CA -0.500 55.985 56.400 0.142 0.000 0.792 111 E CB 1.485 31.346 29.700 0.268 0.000 1.125 111 E HN 0.565 nan 8.360 nan 0.000 0.397 112 S N 1.669 117.426 115.700 0.095 0.000 2.542 112 S HA 0.652 5.122 4.470 -0.001 0.000 0.293 112 S C -1.362 173.293 174.600 0.091 0.000 1.089 112 S CA -0.707 57.546 58.200 0.089 0.000 0.961 112 S CB 1.724 64.976 63.200 0.087 0.000 1.062 112 S HN 0.670 nan 8.310 nan 0.000 0.483 113 S N 1.422 117.179 115.700 0.094 0.000 2.565 113 S HA 0.607 5.077 4.470 -0.001 0.000 0.274 113 S C -1.677 172.969 174.600 0.078 0.000 1.144 113 S CA -0.882 57.369 58.200 0.084 0.000 0.849 113 S CB 0.750 63.998 63.200 0.081 0.000 1.103 113 S HN 0.695 nan 8.310 nan 0.000 0.455 114 L N 1.735 122.995 121.223 0.061 0.000 2.307 114 L HA 0.744 5.083 4.340 -0.001 0.000 0.284 114 L C -0.600 176.294 176.870 0.039 0.000 1.023 114 L CA -0.667 54.199 54.840 0.042 0.000 0.810 114 L CB 1.125 43.209 42.059 0.041 0.000 1.231 114 L HN 0.847 nan 8.230 nan 0.000 0.423 115 R N 3.725 124.233 120.500 0.013 0.000 2.561 115 R HA 0.644 4.984 4.340 -0.001 0.000 0.297 115 R C -0.582 175.718 176.300 0.001 0.000 0.969 115 R CA -0.789 55.316 56.100 0.007 0.000 0.879 115 R CB 1.993 32.282 30.300 -0.018 0.000 1.178 115 R HN 0.781 nan 8.270 nan 0.000 0.445 116 G N 0.649 109.465 108.800 0.026 0.000 2.453 116 G HA2 0.725 4.684 3.960 -0.001 0.000 0.323 116 G HA3 0.725 4.684 3.960 -0.001 0.000 0.323 116 G C -1.348 173.585 174.900 0.054 0.000 1.198 116 G CA -0.528 44.586 45.100 0.022 0.000 0.959 116 G HN 0.619 nan 8.290 nan 0.000 0.482 117 A N 0.308 123.143 122.820 0.025 0.000 2.454 117 A HA 0.819 5.138 4.320 -0.001 0.000 0.302 117 A C -1.507 176.069 177.584 -0.014 0.000 1.079 117 A CA -0.635 51.427 52.037 0.042 0.000 0.731 117 A CB 2.082 21.095 19.000 0.021 0.000 1.299 117 A HN 1.330 nan 8.150 nan 0.000 0.413 118 L N 1.217 122.435 121.223 -0.009 0.000 2.410 118 L HA 0.700 5.039 4.340 -0.001 0.000 0.270 118 L C 0.816 177.696 176.870 0.017 0.000 0.983 118 L CA 1.254 56.054 54.840 -0.067 0.000 0.822 118 L CB 1.898 43.790 42.059 -0.278 0.000 1.285 118 L HN 1.892 nan 8.230 nan 0.000 0.409 119 G N 2.996 111.829 108.800 0.055 0.000 2.179 119 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.257 119 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.257 119 G C 1.009 175.940 174.900 0.052 0.000 1.010 119 G CA 0.606 45.746 45.100 0.067 0.000 0.736 119 G HN 2.149 nan 8.290 nan 0.000 0.513 120 G N -1.994 106.833 108.800 0.046 0.000 2.148 120 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.254 120 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.254 120 G C 0.250 175.166 174.900 0.026 0.000 0.981 120 G CA 0.735 45.853 45.100 0.030 0.000 0.670 120 G HN 1.440 nan 8.290 nan 0.000 0.528 121 L N 0.363 121.609 121.223 0.038 0.000 2.346 121 L HA 0.444 4.784 4.340 -0.001 0.000 0.274 121 L C -0.264 176.644 176.870 0.063 0.000 1.007 121 L CA -1.379 53.487 54.840 0.043 0.000 0.818 121 L CB 1.330 43.418 42.059 0.049 0.000 1.284 121 L HN -0.089 nan 8.230 nan 0.000 0.424 122 D N 1.249 121.676 120.400 0.045 0.000 2.586 122 D HA -0.098 4.541 4.640 -0.001 0.000 0.234 122 D C 0.150 176.512 176.300 0.104 0.000 1.132 122 D CA 0.925 54.955 54.000 0.051 0.000 0.860 122 D CB 1.040 41.848 40.800 0.013 0.000 1.159 122 D HN 0.416 nan 8.370 nan 0.000 0.490 123 F N 2.416 122.329 119.950 -0.062 0.000 2.549 123 F HA 0.214 4.741 4.527 -0.001 0.000 0.275 123 F C 0.116 175.869 175.800 -0.079 0.000 0.990 123 F CA 0.127 58.076 58.000 -0.086 0.000 1.274 123 F CB 0.754 39.666 39.000 -0.146 0.000 1.064 123 F HN 0.244 nan 8.300 nan 0.000 0.715 124 V N 0.405 120.331 119.914 0.019 0.000 3.147 124 V HA 0.568 4.688 4.120 -0.001 0.000 0.299 124 V C -1.541 174.575 176.094 0.038 0.000 1.302 124 V CA -0.114 62.170 62.300 -0.026 0.000 1.015 124 V CB 2.229 34.072 31.823 0.033 0.000 1.086 124 V HN 0.303 nan 8.190 nan 0.000 0.437 125 S N 5.219 120.944 115.700 0.043 0.000 2.548 125 S HA 0.803 5.273 4.470 -0.001 0.000 0.286 125 S C -1.111 173.535 174.600 0.077 0.000 1.098 125 S CA -0.719 57.513 58.200 0.054 0.000 0.930 125 S CB 1.810 65.030 63.200 0.032 0.000 1.070 125 S HN 0.663 nan 8.310 nan 0.000 0.480 126 I N 2.104 122.724 120.570 0.083 0.000 2.382 126 I HA 0.475 4.645 4.170 -0.001 0.000 0.286 126 I C -0.940 175.216 176.117 0.066 0.000 1.002 126 I CA -0.475 60.873 61.300 0.080 0.000 1.135 126 I CB 1.755 39.814 38.000 0.099 0.000 1.288 126 I HN 0.605 nan 8.210 nan 0.000 0.448 127 Q N 4.217 124.053 119.800 0.059 0.000 2.416 127 Q HA 0.446 4.786 4.340 -0.001 0.000 0.281 127 Q C -0.327 175.717 176.000 0.074 0.000 1.067 127 Q CA -0.929 54.914 55.803 0.066 0.000 0.809 127 Q CB 1.372 30.146 28.738 0.060 0.000 1.418 127 Q HN 0.452 nan 8.270 nan 0.000 0.411 128 N N 2.207 120.961 118.700 0.091 0.000 2.716 128 N HA -0.251 4.489 4.740 -0.001 0.000 0.250 128 N C -0.719 174.887 175.510 0.160 0.000 1.033 128 N CA 1.352 54.465 53.050 0.106 0.000 0.727 128 N CB -1.012 37.522 38.487 0.078 0.000 0.950 128 N HN 0.898 nan 8.380 nan 0.000 0.541 129 H N -2.361 116.736 119.070 0.046 0.000 2.741 129 H HA -0.202 4.353 4.556 -0.001 0.000 0.305 129 H C -0.952 174.402 175.328 0.044 0.000 1.169 129 H CA 1.409 57.484 56.048 0.045 0.000 1.144 129 H CB -1.047 28.738 29.762 0.039 0.000 1.397 129 H HN 0.329 nan 8.280 nan 0.000 0.409 130 S N 0.116 115.812 115.700 -0.007 0.000 2.547 130 S HA 0.306 4.776 4.470 -0.001 0.000 0.281 130 S C -0.480 174.118 174.600 -0.003 0.000 1.118 130 S CA -0.333 57.858 58.200 -0.014 0.000 0.947 130 S CB 2.807 66.024 63.200 0.028 0.000 1.053 130 S HN 0.437 nan 8.310 nan 0.000 0.482 131 c N 3.993 122.591 118.600 -0.002 0.000 2.307 131 c HA 0.790 5.359 4.570 -0.001 0.000 0.340 131 c C -0.457 173.662 174.090 0.048 0.000 1.275 131 c CA -0.100 56.260 56.329 0.051 0.000 1.811 131 c CB -0.920 41.626 42.510 0.059 0.000 2.372 131 c HN 0.661 nan 8.230 nan 0.000 0.531 132 V N 8.971 128.916 119.914 0.051 0.000 2.380 132 V HA 0.369 4.489 4.120 -0.001 0.000 0.286 132 V C -2.152 173.935 176.094 -0.013 0.000 1.015 132 V CA -1.278 61.032 62.300 0.016 0.000 0.834 132 V CB 1.454 33.283 31.823 0.010 0.000 1.009 132 V HN 0.781 nan 8.190 nan 0.000 0.428 133 P HA 0.220 nan 4.420 nan 0.000 0.268 133 P C -0.017 177.199 177.300 -0.141 0.000 1.205 133 P CA 0.118 63.123 63.100 -0.159 0.000 0.771 133 P CB 0.637 32.233 31.700 -0.173 0.000 0.858 134 A N 5.220 127.928 122.820 -0.186 0.000 2.483 134 A HA 0.334 4.653 4.320 -0.001 0.000 0.238 134 A C -1.960 175.565 177.584 -0.099 0.000 1.070 134 A CA -0.959 51.011 52.037 -0.112 0.000 0.770 134 A CB -1.261 17.685 19.000 -0.091 0.000 1.008 134 A HN 0.429 nan 8.150 nan 0.000 0.497 135 P HA 0.202 nan 4.420 nan 0.000 0.271 135 P C -0.474 176.800 177.300 -0.044 0.000 1.220 135 P CA 0.330 63.401 63.100 -0.048 0.000 0.768 135 P CB 0.723 32.404 31.700 -0.031 0.000 0.848 136 D N 0.555 120.930 120.400 -0.042 0.000 2.661 136 D HA -0.135 4.504 4.640 -0.001 0.000 0.183 136 D C 1.132 177.412 176.300 -0.033 0.000 0.935 136 D CA 1.646 55.628 54.000 -0.029 0.000 1.004 136 D CB -1.718 39.074 40.800 -0.014 0.000 1.053 136 D HN 0.532 nan 8.370 nan 0.000 0.459 137 S N 0.419 116.069 115.700 -0.083 0.000 2.507 137 S HA 0.288 4.757 4.470 -0.001 0.000 0.235 137 S C 1.496 176.058 174.600 -0.064 0.000 0.988 137 S CA 1.475 59.603 58.200 -0.120 0.000 0.944 137 S CB 0.192 63.137 63.200 -0.426 0.000 0.762 137 S HN 1.049 nan 8.310 nan 0.000 0.526 138 G N 1.699 110.467 108.800 -0.054 0.000 2.601 138 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.261 138 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.261 138 G C 0.842 175.722 174.900 -0.033 0.000 1.289 138 G CA 0.772 45.855 45.100 -0.030 0.000 0.920 138 G HN 1.202 nan 8.290 nan 0.000 0.571 139 S N -0.345 115.344 115.700 -0.019 0.000 2.419 139 S HA -0.115 4.354 4.470 -0.001 0.000 0.233 139 S C 2.143 176.743 174.600 0.001 0.000 1.016 139 S CA 1.688 59.876 58.200 -0.021 0.000 0.974 139 S CB -0.206 62.974 63.200 -0.034 0.000 0.786 139 S HN 0.875 nan 8.310 nan 0.000 0.492 140 R N 1.438 121.968 120.500 0.049 0.000 2.105 140 R HA -0.062 4.278 4.340 -0.001 0.000 0.239 140 R C 2.451 178.931 176.300 0.300 0.000 1.135 140 R CA 1.451 57.668 56.100 0.195 0.000 0.967 140 R CB -1.038 29.441 30.300 0.299 0.000 0.861 140 R HN 0.562 nan 8.270 nan 0.000 0.442 141 G N 0.328 109.106 108.800 -0.036 0.000 2.421 141 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 141 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 141 G C 1.237 176.131 174.900 -0.011 0.000 1.171 141 G CA 0.276 45.163 45.100 -0.355 0.000 0.775 141 G HN 0.301 nan 8.290 nan 0.000 0.543 142 Q N 0.301 120.104 119.800 0.006 0.000 2.119 142 Q HA -0.044 4.296 4.340 -0.001 0.000 0.201 142 Q C 2.362 178.408 176.000 0.077 0.000 0.972 142 Q CA 1.285 57.106 55.803 0.031 0.000 0.847 142 Q CB -0.338 28.397 28.738 -0.004 0.000 0.903 142 Q HN 0.565 nan 8.270 nan 0.000 0.433 143 K N 0.239 120.693 120.400 0.090 0.000 2.026 143 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 143 K C 1.982 178.763 176.600 0.301 0.000 1.048 143 K CA 1.046 57.373 56.287 0.066 0.000 0.929 143 K CB -0.286 32.083 32.500 -0.217 0.000 0.713 143 K HN 0.088 nan 8.250 nan 0.000 0.439 144 F N 1.056 121.273 119.950 0.445 0.000 2.069 144 F HA -0.321 4.205 4.527 -0.001 0.000 0.298 144 F C 2.121 178.057 175.800 0.226 0.000 1.113 144 F CA 1.708 59.980 58.000 0.453 0.000 1.214 144 F CB -0.502 38.817 39.000 0.533 0.000 0.978 144 F HN 0.109 nan 8.300 nan 0.000 0.474 145 c N 0.466 119.171 118.600 0.176 0.000 2.440 145 c HA -0.054 4.516 4.570 -0.001 0.000 0.278 145 c C 3.151 177.211 174.090 -0.051 0.000 1.295 145 c CA 0.978 57.317 56.329 0.018 0.000 1.738 145 c CB -1.802 40.761 42.510 0.089 0.000 1.987 145 c HN 0.675 nan 8.230 nan 0.000 0.492 146 A N 0.219 123.041 122.820 0.004 0.000 1.883 146 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 146 A C 2.020 179.604 177.584 0.000 0.000 1.186 146 A CA 1.725 53.765 52.037 0.004 0.000 0.624 146 A CB -0.789 18.223 19.000 0.019 0.000 0.822 146 A HN 0.464 nan 8.150 nan 0.000 0.444 147 L N 0.626 121.854 121.223 0.008 0.000 2.021 147 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 147 L C 2.876 179.763 176.870 0.029 0.000 1.074 147 L CA 3.027 57.891 54.840 0.041 0.000 0.760 147 L CB -1.038 41.051 42.059 0.051 0.000 0.889 147 L HN 0.647 nan 8.230 nan 0.000 0.433 148 T N -4.669 109.774 114.554 -0.186 0.000 2.849 148 T HA -0.197 4.153 4.350 -0.001 0.000 0.270 148 T C 1.708 176.414 174.700 0.010 0.000 1.066 148 T CA 1.575 63.597 62.100 -0.130 0.000 1.130 148 T CB -1.214 67.498 68.868 -0.261 0.000 0.864 148 T HN 0.584 nan 8.240 nan 0.000 0.481 149 T N -0.870 113.684 114.554 -0.001 0.000 3.118 149 T HA 0.085 4.434 4.350 -0.001 0.000 0.260 149 T C 1.811 176.526 174.700 0.025 0.000 1.139 149 T CA 0.418 62.526 62.100 0.014 0.000 1.085 149 T CB -0.388 68.482 68.868 0.003 0.000 0.934 149 T HN 0.522 nan 8.240 nan 0.000 0.518 150 Q N -0.510 119.316 119.800 0.044 0.000 2.425 150 Q HA 0.167 4.507 4.340 -0.001 0.000 0.204 150 Q C -0.277 175.565 176.000 -0.263 0.000 0.933 150 Q CA 0.389 56.144 55.803 -0.080 0.000 0.939 150 Q CB 0.208 28.897 28.738 -0.081 0.000 1.044 150 Q HN 0.704 nan 8.270 nan 0.000 0.513 151 Y N -0.151 120.143 120.300 -0.011 0.000 2.557 151 Y HA 0.136 4.685 4.550 -0.001 0.000 0.352 151 Y C 1.102 177.018 175.900 0.026 0.000 0.918 151 Y CA -0.482 57.622 58.100 0.007 0.000 1.232 151 Y CB 0.604 39.063 38.460 -0.002 0.000 1.235 151 Y HN -0.025 nan 8.280 nan 0.000 0.596 152 Q N 0.862 120.721 119.800 0.098 0.000 2.197 152 Q HA -0.124 4.215 4.340 -0.001 0.000 0.207 152 Q C 2.247 178.330 176.000 0.139 0.000 0.984 152 Q CA 2.072 57.948 55.803 0.122 0.000 0.869 152 Q CB -0.309 28.479 28.738 0.084 0.000 0.906 152 Q HN 0.756 nan 8.270 nan 0.000 0.426 153 G N -0.522 108.347 108.800 0.115 0.000 2.394 153 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.215 153 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.215 153 G C 1.448 176.427 174.900 0.131 0.000 1.165 153 G CA 0.614 45.778 45.100 0.108 0.000 0.784 153 G HN 0.388 nan 8.290 nan 0.000 0.535 154 I N 1.111 121.782 120.570 0.168 0.000 2.202 154 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 154 I C 3.014 179.218 176.117 0.144 0.000 1.091 154 I CA 1.038 62.438 61.300 0.167 0.000 1.368 154 I CB -0.171 37.951 38.000 0.203 0.000 1.058 154 I HN 0.072 nan 8.210 nan 0.000 0.410 155 S N 0.551 116.337 115.700 0.143 0.000 2.374 155 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 155 S C 1.614 176.326 174.600 0.187 0.000 1.037 155 S CA 1.652 59.919 58.200 0.110 0.000 1.024 155 S CB -0.416 62.801 63.200 0.027 0.000 0.861 155 S HN 0.437 nan 8.310 nan 0.000 0.456 156 D N 1.167 121.699 120.400 0.219 0.000 2.144 156 D HA 0.003 4.643 4.640 -0.001 0.000 0.199 156 D C 1.828 178.203 176.300 0.125 0.000 0.984 156 D CA 0.701 54.813 54.000 0.186 0.000 0.834 156 D CB -0.344 40.528 40.800 0.120 0.000 0.955 156 D HN 0.357 nan 8.370 nan 0.000 0.465 157 I N 0.642 121.277 120.570 0.109 0.000 2.179 157 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 157 I C 2.405 178.572 176.117 0.083 0.000 1.088 157 I CA 0.728 62.078 61.300 0.084 0.000 1.357 157 I CB -0.079 37.969 38.000 0.079 0.000 1.051 157 I HN -0.047 nan 8.210 nan 0.000 0.409 158 I N 0.372 120.996 120.570 0.089 0.000 2.208 158 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 158 I C 2.849 179.022 176.117 0.092 0.000 1.097 158 I CA 1.750 63.093 61.300 0.072 0.000 1.363 158 I CB -0.407 37.631 38.000 0.063 0.000 1.051 158 I HN 0.236 nan 8.210 nan 0.000 0.413 159 E N 1.081 121.357 120.200 0.127 0.000 2.072 159 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 159 E C 2.596 179.262 176.600 0.109 0.000 0.985 159 E CA 1.619 58.106 56.400 0.145 0.000 0.801 159 E CB -0.441 29.408 29.700 0.248 0.000 0.750 159 E HN 0.610 nan 8.360 nan 0.000 0.452 160 R N 0.590 121.147 120.500 0.094 0.000 2.091 160 R HA 0.062 4.402 4.340 -0.001 0.000 0.238 160 R C 2.729 179.083 176.300 0.090 0.000 1.136 160 R CA 1.812 57.958 56.100 0.076 0.000 0.959 160 R CB -1.586 28.749 30.300 0.058 0.000 0.856 160 R HN 0.541 nan 8.270 nan 0.000 0.437 161 L N 0.088 121.368 121.223 0.096 0.000 2.046 161 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 161 L C 2.801 179.747 176.870 0.126 0.000 1.077 161 L CA 1.396 56.307 54.840 0.119 0.000 0.747 161 L CB -0.429 41.701 42.059 0.119 0.000 0.896 161 L HN 0.300 nan 8.230 nan 0.000 0.432 162 L N -0.757 120.529 121.223 0.106 0.000 2.027 162 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 162 L C 2.624 179.558 176.870 0.106 0.000 1.074 162 L CA 1.762 56.663 54.840 0.102 0.000 0.745 162 L CB -0.367 41.746 42.059 0.090 0.000 0.898 162 L HN 0.392 nan 8.230 nan 0.000 0.433 163 S N -2.452 113.308 115.700 0.099 0.000 2.511 163 S HA 0.087 4.556 4.470 -0.001 0.000 0.214 163 S C 1.370 176.022 174.600 0.088 0.000 0.997 163 S CA -0.204 58.050 58.200 0.089 0.000 0.908 163 S CB 0.418 63.666 63.200 0.080 0.000 0.803 163 S HN 0.399 nan 8.310 nan 0.000 0.504 164 E N 0.735 120.993 120.200 0.097 0.000 2.378 164 E HA 0.111 4.460 4.350 -0.001 0.000 0.200 164 E C 1.535 178.213 176.600 0.131 0.000 0.882 164 E CA 0.816 57.271 56.400 0.092 0.000 1.061 164 E CB 0.044 29.784 29.700 0.067 0.000 1.049 164 E HN 0.391 nan 8.360 nan 0.000 0.494 165 T N 0.927 115.578 114.554 0.161 0.000 2.735 165 T HA -0.154 4.195 4.350 -0.001 0.000 0.256 165 T C 2.044 176.944 174.700 0.333 0.000 1.042 165 T CA 1.015 63.269 62.100 0.257 0.000 1.147 165 T CB -0.539 68.479 68.868 0.250 0.000 0.865 165 T HN 0.231 nan 8.240 nan 0.000 0.421 166 c N 2.406 121.160 118.600 0.257 0.000 2.413 166 c HA -0.028 4.542 4.570 -0.001 0.000 0.276 166 c C -0.427 173.799 174.090 0.226 0.000 1.248 166 c CA 0.758 57.246 56.329 0.265 0.000 1.742 166 c CB -1.309 41.340 42.510 0.232 0.000 2.017 166 c HN 0.397 nan 8.230 nan 0.000 0.481 167 P HA -0.089 nan 4.420 nan 0.000 0.217 167 P C 1.732 179.108 177.300 0.125 0.000 1.150 167 P CA 1.415 64.586 63.100 0.118 0.000 0.832 167 P CB -0.219 31.537 31.700 0.094 0.000 0.787 168 R N -1.420 119.196 120.500 0.194 0.000 2.062 168 R HA -0.176 4.163 4.340 -0.001 0.000 0.231 168 R C 2.424 178.895 176.300 0.285 0.000 1.136 168 R CA 1.416 57.664 56.100 0.246 0.000 0.948 168 R CB -1.168 29.316 30.300 0.306 0.000 0.845 168 R HN 0.100 nan 8.270 nan 0.000 0.430 169 Y N 0.706 121.116 120.300 0.182 0.000 2.081 169 Y HA -0.322 4.227 4.550 -0.001 0.000 0.280 169 Y C 1.996 177.781 175.900 -0.193 0.000 1.163 169 Y CA 1.915 59.843 58.100 -0.287 0.000 1.135 169 Y CB -0.331 37.788 38.460 -0.568 0.000 0.970 169 Y HN 0.183 nan 8.280 nan 0.000 0.498 170 L N 0.275 121.399 121.223 -0.165 0.000 2.012 170 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 170 L C 2.138 178.904 176.870 -0.174 0.000 1.073 170 L CA 1.816 56.553 54.840 -0.172 0.000 0.748 170 L CB -0.894 41.177 42.059 0.020 0.000 0.891 170 L HN 0.387 nan 8.230 nan 0.000 0.431 171 L N -1.005 120.164 121.223 -0.089 0.000 2.056 171 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 171 L C 2.495 179.315 176.870 -0.083 0.000 1.078 171 L CA 1.198 56.004 54.840 -0.057 0.000 0.749 171 L CB -1.258 40.796 42.059 -0.009 0.000 0.901 171 L HN 0.453 nan 8.230 nan 0.000 0.433 172 G N -0.896 107.839 108.800 -0.109 0.000 2.408 172 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 172 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 172 G C 1.643 176.429 174.900 -0.190 0.000 1.150 172 G CA 0.885 45.926 45.100 -0.099 0.000 0.776 172 G HN 0.208 nan 8.290 nan 0.000 0.542 173 V N 0.602 120.282 119.914 -0.390 0.000 2.453 173 V HA 0.057 4.176 4.120 -0.001 0.000 0.247 173 V C 2.811 178.771 176.094 -0.223 0.000 1.048 173 V CA 1.154 63.256 62.300 -0.330 0.000 1.049 173 V CB -0.165 31.311 31.823 -0.577 0.000 0.672 173 V HN 0.394 nan 8.190 nan 0.000 0.457 174 L N -0.084 121.032 121.223 -0.179 0.000 2.141 174 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 174 L C 2.246 179.030 176.870 -0.143 0.000 1.094 174 L CA 2.087 56.854 54.840 -0.122 0.000 0.763 174 L CB -0.563 41.502 42.059 0.010 0.000 0.908 174 L HN 0.425 nan 8.230 nan 0.000 0.437 175 D N -0.069 120.262 120.400 -0.115 0.000 2.120 175 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 175 D C 2.236 178.454 176.300 -0.136 0.000 0.972 175 D CA 1.187 55.131 54.000 -0.093 0.000 0.837 175 D CB 0.141 40.913 40.800 -0.047 0.000 0.989 175 D HN 0.189 nan 8.370 nan 0.000 0.469 176 A N -0.086 122.658 122.820 -0.128 0.000 1.917 176 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 176 A C 2.137 179.546 177.584 -0.290 0.000 1.182 176 A CA 1.919 53.903 52.037 -0.089 0.000 0.633 176 A CB -0.964 18.068 19.000 0.054 0.000 0.819 176 A HN 0.354 nan 8.150 nan 0.000 0.448 177 G N -1.451 106.928 108.800 -0.702 0.000 3.502 177 G HA2 0.183 4.143 3.960 -0.001 0.000 0.267 177 G HA3 0.183 4.143 3.960 -0.001 0.000 0.267 177 G C 1.068 175.453 174.900 -0.859 0.000 1.090 177 G CA 0.590 44.710 45.100 -1.633 0.000 0.795 177 G HN 0.546 nan 8.290 nan 0.000 0.535 178 K N 0.724 120.857 120.400 -0.445 0.000 2.089 178 K HA -0.144 4.176 4.320 -0.001 0.000 0.210 178 K C 2.643 179.133 176.600 -0.184 0.000 1.048 178 K CA 1.654 57.790 56.287 -0.251 0.000 0.926 178 K CB -0.156 32.255 32.500 -0.148 0.000 0.714 178 K HN 0.209 nan 8.250 nan 0.000 0.448 179 A N 0.916 123.639 122.820 -0.162 0.000 1.877 179 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 179 A C 2.040 179.598 177.584 -0.044 0.000 1.186 179 A CA 1.897 53.888 52.037 -0.077 0.000 0.620 179 A CB -0.598 18.373 19.000 -0.049 0.000 0.822 179 A HN 0.594 nan 8.150 nan 0.000 0.443 180 E N -0.318 119.844 120.200 -0.064 0.000 2.107 180 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 180 E C 1.813 178.450 176.600 0.061 0.000 0.982 180 E CA 0.795 57.211 56.400 0.026 0.000 0.809 180 E CB -0.170 29.633 29.700 0.172 0.000 0.756 180 E HN 0.610 nan 8.360 nan 0.000 0.459 181 L N 0.313 121.540 121.223 0.007 0.000 2.291 181 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 181 L C 1.820 178.829 176.870 0.232 0.000 1.120 181 L CA 0.836 55.764 54.840 0.147 0.000 0.799 181 L CB -0.005 42.038 42.059 -0.026 0.000 0.925 181 L HN 0.141 nan 8.230 nan 0.000 0.446 182 Q N -0.528 119.333 119.800 0.101 0.000 2.179 182 Q HA 0.127 4.467 4.340 -0.001 0.000 0.213 182 Q C 0.263 176.343 176.000 0.133 0.000 0.833 182 Q CA -0.286 55.556 55.803 0.065 0.000 0.990 182 Q CB 0.839 29.524 28.738 -0.089 0.000 1.132 182 Q HN 0.217 nan 8.270 nan 0.000 0.493 183 R N 1.441 122.063 120.500 0.204 0.000 2.539 183 R HA 0.050 4.390 4.340 -0.001 0.000 0.275 183 R C -0.404 176.089 176.300 0.322 0.000 1.077 183 R CA 0.329 56.538 56.100 0.182 0.000 1.097 183 R CB 0.597 30.962 30.300 0.108 0.000 1.018 183 R HN -0.118 nan 8.270 nan 0.000 0.483 184 Q N 2.936 122.879 119.800 0.238 0.000 2.290 184 Q HA 0.345 4.684 4.340 -0.001 0.000 0.259 184 Q C -1.176 174.996 176.000 0.286 0.000 0.941 184 Q CA -0.654 55.316 55.803 0.277 0.000 0.912 184 Q CB 2.184 31.020 28.738 0.164 0.000 1.244 184 Q HN 0.391 nan 8.270 nan 0.000 0.441 185 V N 3.096 123.242 119.914 0.387 0.000 2.443 185 V HA 0.307 4.427 4.120 -0.001 0.000 0.293 185 V C -0.040 176.228 176.094 0.291 0.000 1.021 185 V CA -0.995 61.483 62.300 0.296 0.000 0.848 185 V CB 1.688 33.682 31.823 0.285 0.000 0.998 185 V HN 0.584 nan 8.190 nan 0.000 0.424 186 K N 5.939 126.467 120.400 0.213 0.000 2.401 186 K HA 0.268 4.587 4.320 -0.001 0.000 0.278 186 K C -2.348 174.338 176.600 0.143 0.000 1.018 186 K CA -1.238 55.152 56.287 0.172 0.000 0.981 186 K CB 0.493 33.076 32.500 0.138 0.000 0.933 186 K HN 0.422 nan 8.250 nan 0.000 0.477 187 P HA -0.016 nan 4.420 nan 0.000 0.268 187 P C -0.764 176.635 177.300 0.166 0.000 1.205 187 P CA 0.204 63.400 63.100 0.160 0.000 0.771 187 P CB 0.632 32.337 31.700 0.008 0.000 0.858 188 E N 0.754 121.096 120.200 0.236 0.000 2.283 188 E HA 0.514 4.864 4.350 -0.001 0.000 0.278 188 E C -0.464 176.347 176.600 0.351 0.000 1.027 188 E CA -0.582 55.981 56.400 0.272 0.000 0.843 188 E CB 0.971 30.852 29.700 0.301 0.000 1.062 188 E HN 0.505 nan 8.360 nan 0.000 0.401 189 A N 3.714 126.736 122.820 0.336 0.000 2.435 189 A HA 0.730 5.049 4.320 -0.001 0.000 0.304 189 A C -1.781 176.085 177.584 0.470 0.000 1.064 189 A CA -0.712 51.485 52.037 0.267 0.000 0.727 189 A CB 0.722 19.760 19.000 0.063 0.000 1.284 189 A HN 0.712 nan 8.150 nan 0.000 0.415 190 W N 0.501 121.860 121.300 0.099 0.000 3.005 190 W HA 0.731 5.390 4.660 -0.001 0.000 0.343 190 W C -2.405 174.260 176.519 0.244 0.000 1.243 190 W CA -1.016 56.397 57.345 0.114 0.000 1.186 190 W CB 0.761 30.253 29.460 0.052 0.000 1.453 190 W HN 0.561 nan 8.180 nan 0.000 0.575 191 L N 3.222 124.682 121.223 0.395 0.000 2.342 191 L HA 0.841 5.180 4.340 -0.001 0.000 0.271 191 L C 0.144 177.338 176.870 0.540 0.000 1.008 191 L CA -0.949 54.165 54.840 0.457 0.000 0.818 191 L CB 1.903 44.280 42.059 0.530 0.000 1.296 191 L HN 0.712 nan 8.230 nan 0.000 0.427 192 S N -0.129 115.942 115.700 0.618 0.000 2.638 192 S HA 0.677 5.147 4.470 -0.001 0.000 0.274 192 S C -0.798 174.139 174.600 0.562 0.000 1.157 192 S CA -0.732 57.808 58.200 0.568 0.000 0.826 192 S CB 1.896 65.425 63.200 0.547 0.000 1.139 192 S HN 0.610 nan 8.310 nan 0.000 0.474 193 S N 0.449 116.427 115.700 0.463 0.000 2.456 193 S HA 0.769 5.238 4.470 -0.001 0.000 0.316 193 S C 0.484 175.188 174.600 0.172 0.000 1.089 193 S CA -0.274 58.083 58.200 0.262 0.000 1.101 193 S CB 0.565 63.959 63.200 0.323 0.000 0.995 193 S HN 1.344 nan 8.310 nan 0.000 0.468 194 G N 2.631 111.483 108.800 0.086 0.000 2.535 194 G HA2 0.585 4.544 3.960 -0.001 0.000 0.282 194 G HA3 0.585 4.544 3.960 -0.001 0.000 0.282 194 G C -2.737 172.194 174.900 0.051 0.000 1.350 194 G CA -1.786 43.361 45.100 0.079 0.000 1.039 194 G HN 0.625 nan 8.290 nan 0.000 0.509 195 P HA 0.142 nan 4.420 nan 0.000 0.266 195 P C 0.122 177.426 177.300 0.008 0.000 1.195 195 P CA 0.084 63.204 63.100 0.032 0.000 0.768 195 P CB 0.234 31.952 31.700 0.030 0.000 0.838 196 T N 5.633 120.191 114.554 0.007 0.000 2.829 196 T HA 0.091 4.440 4.350 -0.001 0.000 0.293 196 T C -0.871 173.819 174.700 -0.018 0.000 0.970 196 T CA -0.297 61.797 62.100 -0.009 0.000 1.168 196 T CB -0.063 68.805 68.868 -0.001 0.000 0.911 196 T HN 0.441 nan 8.240 nan 0.000 0.535 197 P HA 0.207 nan 4.420 nan 0.000 0.227 197 P C 0.545 177.827 177.300 -0.030 0.000 1.161 197 P CA 0.349 63.428 63.100 -0.035 0.000 0.788 197 P CB 0.442 32.109 31.700 -0.054 0.000 0.822 198 G N -0.070 108.711 108.800 -0.032 0.000 2.547 198 G HA2 0.393 4.353 3.960 -0.001 0.000 0.291 198 G HA3 0.393 4.353 3.960 -0.001 0.000 0.291 198 G C -3.396 171.490 174.900 -0.024 0.000 1.471 198 G CA -0.958 44.126 45.100 -0.026 0.000 0.798 198 G HN -0.302 nan 8.290 nan 0.000 0.504 199 P HA 0.205 nan 4.420 nan 0.000 0.258 199 P C 1.170 178.459 177.300 -0.019 0.000 1.172 199 P CA 1.765 64.857 63.100 -0.014 0.000 0.762 199 P CB 0.722 32.416 31.700 -0.010 0.000 0.764 200 G N 2.609 111.399 108.800 -0.017 0.000 2.189 200 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.267 200 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.267 200 G C 0.196 175.072 174.900 -0.040 0.000 0.975 200 G CA -0.191 44.896 45.100 -0.022 0.000 0.644 200 G HN 0.587 nan 8.290 nan 0.000 0.537 201 R N -0.374 120.097 120.500 -0.048 0.000 2.604 201 R HA 0.767 5.107 4.340 -0.001 0.000 0.287 201 R C 0.078 176.323 176.300 -0.091 0.000 0.970 201 R CA -0.655 55.399 56.100 -0.077 0.000 0.946 201 R CB 1.317 31.571 30.300 -0.077 0.000 1.127 201 R HN 0.265 nan 8.270 nan 0.000 0.473 202 L N 2.053 123.187 121.223 -0.148 0.000 2.342 202 L HA 0.475 4.815 4.340 -0.001 0.000 0.271 202 L C -0.490 176.236 176.870 -0.240 0.000 1.008 202 L CA -1.286 53.442 54.840 -0.186 0.000 0.818 202 L CB 1.759 43.659 42.059 -0.266 0.000 1.296 202 L HN 0.230 nan 8.230 nan 0.000 0.427 203 L N 3.899 125.001 121.223 -0.202 0.000 2.272 203 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 203 L C -0.529 176.166 176.870 -0.292 0.000 1.045 203 L CA 0.053 54.762 54.840 -0.219 0.000 0.842 203 L CB 0.497 42.489 42.059 -0.112 0.000 1.224 203 L HN 0.378 nan 8.230 nan 0.000 0.430 204 L N 5.846 126.769 121.223 -0.501 0.000 2.290 204 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 204 L C -0.527 176.217 176.870 -0.210 0.000 1.078 204 L CA -0.691 53.793 54.840 -0.593 0.000 0.815 204 L CB 1.159 42.465 42.059 -1.255 0.000 1.162 204 L HN 0.246 nan 8.230 nan 0.000 0.435 205 V N 2.638 122.606 119.914 0.090 0.000 2.409 205 V HA 0.222 4.342 4.120 -0.001 0.000 0.291 205 V C -0.233 175.966 176.094 0.175 0.000 1.020 205 V CA -0.610 61.737 62.300 0.079 0.000 0.848 205 V CB 1.997 33.772 31.823 -0.079 0.000 0.990 205 V HN 0.909 nan 8.190 nan 0.000 0.430 206 c N 6.709 125.368 118.600 0.098 0.000 2.264 206 c HA 0.542 5.111 4.570 -0.001 0.000 0.324 206 c C 0.138 173.976 174.090 -0.421 0.000 1.267 206 c CA -0.362 55.885 56.329 -0.135 0.000 1.618 206 c CB -0.934 41.346 42.510 -0.383 0.000 2.278 206 c HN 0.926 nan 8.230 nan 0.000 0.499 207 H N 4.251 122.955 119.070 -0.610 0.000 2.458 207 H HA 0.571 5.127 4.556 -0.001 0.000 0.330 207 H C -0.638 174.192 175.328 -0.831 0.000 1.111 207 H CA -0.453 55.011 56.048 -0.973 0.000 1.245 207 H CB 1.710 30.336 29.762 -1.892 0.000 1.456 207 H HN 0.467 nan 8.280 nan 0.000 0.488 208 V N 2.254 121.863 119.914 -0.509 0.000 2.577 208 V HA 0.301 4.421 4.120 -0.001 0.000 0.303 208 V C -0.161 175.986 176.094 0.089 0.000 1.042 208 V CA -0.561 61.641 62.300 -0.163 0.000 0.872 208 V CB 1.835 33.549 31.823 -0.182 0.000 0.998 208 V HN 0.775 nan 8.190 nan 0.000 0.423 209 S N 2.454 118.361 115.700 0.345 0.000 2.536 209 S HA 0.714 5.183 4.470 -0.001 0.000 0.271 209 S C 0.467 175.284 174.600 0.362 0.000 1.134 209 S CA 0.613 59.067 58.200 0.424 0.000 0.897 209 S CB 1.699 65.283 63.200 0.640 0.000 1.094 209 S HN 2.142 nan 8.310 nan 0.000 0.473 210 G N 2.301 111.200 108.800 0.165 0.000 2.157 210 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.239 210 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.239 210 G C -0.102 174.886 174.900 0.147 0.000 0.982 210 G CA 0.319 45.493 45.100 0.123 0.000 0.650 210 G HN 1.304 nan 8.290 nan 0.000 0.527 211 F N -0.529 119.504 119.950 0.138 0.000 2.382 211 F HA 0.817 5.344 4.527 -0.001 0.000 0.331 211 F C -0.058 175.952 175.800 0.350 0.000 1.121 211 F CA -2.116 55.904 58.000 0.033 0.000 1.183 211 F CB 0.696 39.454 39.000 -0.404 0.000 1.207 211 F HN 0.247 nan 8.300 nan 0.000 0.555 212 Y N 2.206 122.766 120.300 0.433 0.000 2.424 212 Y HA 0.470 5.019 4.550 -0.001 0.000 0.323 212 Y C -3.058 173.178 175.900 0.559 0.000 1.174 212 Y CA -2.546 55.880 58.100 0.543 0.000 1.060 212 Y CB 2.056 40.741 38.460 0.375 0.000 1.314 212 Y HN 0.434 nan 8.280 nan 0.000 0.439 213 P HA 0.205 nan 4.420 nan 0.000 0.286 213 P C 0.186 177.502 177.300 0.027 0.000 1.293 213 P CA -0.183 62.526 63.100 -0.651 0.000 0.770 213 P CB 0.958 32.334 31.700 -0.540 0.000 1.206 214 K N -0.255 119.946 120.400 -0.331 0.000 2.097 214 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 214 K C -1.286 175.252 176.600 -0.103 0.000 1.050 214 K CA 0.881 56.824 56.287 -0.573 0.000 0.938 214 K CB -1.583 30.241 32.500 -1.127 0.000 0.718 214 K HN 0.451 nan 8.250 nan 0.000 0.442 215 P HA -0.018 nan 4.420 nan 0.000 0.267 215 P C -1.174 176.119 177.300 -0.012 0.000 1.205 215 P CA 0.248 63.301 63.100 -0.078 0.000 0.765 215 P CB 1.286 32.921 31.700 -0.109 0.000 0.828 216 V N 2.616 122.482 119.914 -0.079 0.000 3.147 216 V HA 0.829 4.948 4.120 -0.001 0.000 0.299 216 V C -1.055 174.938 176.094 -0.168 0.000 1.302 216 V CA -0.572 61.628 62.300 -0.167 0.000 1.015 216 V CB 2.494 34.003 31.823 -0.524 0.000 1.086 216 V HN 0.521 nan 8.190 nan 0.000 0.437 217 R N 3.484 123.880 120.500 -0.173 0.000 2.500 217 R HA 0.814 5.153 4.340 -0.001 0.000 0.299 217 R C -1.742 174.453 176.300 -0.174 0.000 1.038 217 R CA -0.145 55.867 56.100 -0.145 0.000 0.903 217 R CB 1.411 31.646 30.300 -0.108 0.000 1.177 217 R HN 0.959 nan 8.270 nan 0.000 0.455 218 V N 2.837 122.640 119.914 -0.185 0.000 2.444 218 V HA 0.791 4.910 4.120 -0.001 0.000 0.294 218 V C -0.544 175.431 176.094 -0.198 0.000 1.022 218 V CA -0.884 61.282 62.300 -0.224 0.000 0.850 218 V CB 1.446 33.112 31.823 -0.262 0.000 0.992 218 V HN 0.935 nan 8.190 nan 0.000 0.426 219 M N 4.676 124.137 119.600 -0.231 0.000 2.446 219 M HA 0.586 5.066 4.480 -0.001 0.000 0.294 219 M C -1.768 174.385 176.300 -0.244 0.000 1.158 219 M CA -0.448 54.754 55.300 -0.163 0.000 0.899 219 M CB 2.280 34.822 32.600 -0.096 0.000 1.687 219 M HN 0.581 nan 8.290 nan 0.000 0.455 220 W N 5.704 126.947 121.300 -0.094 0.000 2.287 220 W HA 0.563 5.222 4.660 -0.001 0.000 0.313 220 W C -0.621 175.845 176.519 -0.088 0.000 1.267 220 W CA -0.352 56.936 57.345 -0.096 0.000 1.201 220 W CB 0.914 30.312 29.460 -0.103 0.000 1.196 220 W HN 0.321 nan 8.180 nan 0.000 0.536 221 M N 3.508 123.205 119.600 0.163 0.000 2.530 221 M HA 0.419 4.898 4.480 -0.001 0.000 0.307 221 M C -0.693 175.653 176.300 0.077 0.000 1.161 221 M CA -1.197 54.139 55.300 0.060 0.000 0.903 221 M CB 2.261 34.837 32.600 -0.038 0.000 1.711 221 M HN 0.406 nan 8.290 nan 0.000 0.451 222 R N 0.250 120.779 120.500 0.048 0.000 2.360 222 R HA 0.556 4.896 4.340 -0.001 0.000 0.318 222 R C 0.726 177.045 176.300 0.032 0.000 0.950 222 R CA 0.791 56.917 56.100 0.044 0.000 0.837 222 R CB 0.913 31.238 30.300 0.041 0.000 1.165 222 R HN 0.963 nan 8.270 nan 0.000 0.458 223 G N 3.320 112.142 108.800 0.037 0.000 2.620 223 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.315 223 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.315 223 G C 0.366 175.276 174.900 0.016 0.000 1.179 223 G CA 0.497 45.622 45.100 0.042 0.000 0.971 223 G HN 0.648 nan 8.290 nan 0.000 0.544 224 E N 1.228 121.437 120.200 0.016 0.000 2.498 224 E HA 0.133 4.483 4.350 -0.001 0.000 0.203 224 E C 0.441 177.041 176.600 0.000 0.000 1.013 224 E CA 0.034 56.436 56.400 0.004 0.000 0.927 224 E CB 0.602 30.306 29.700 0.008 0.000 1.012 224 E HN 0.505 nan 8.360 nan 0.000 0.482 225 Q N 1.375 121.179 119.800 0.006 0.000 2.296 225 Q HA 0.195 4.534 4.340 -0.001 0.000 0.257 225 Q C -0.129 175.876 176.000 0.009 0.000 0.942 225 Q CA -0.026 55.781 55.803 0.006 0.000 0.939 225 Q CB 1.296 30.039 28.738 0.009 0.000 1.198 225 Q HN 0.189 nan 8.270 nan 0.000 0.429 226 E N 2.119 122.321 120.200 0.004 0.000 2.414 226 E HA -0.003 4.347 4.350 -0.001 0.000 0.263 226 E C -0.271 176.341 176.600 0.021 0.000 1.000 226 E CA -0.066 56.341 56.400 0.011 0.000 0.914 226 E CB 0.585 30.285 29.700 -0.001 0.000 0.948 226 E HN 0.211 nan 8.360 nan 0.000 0.444 227 Q N 3.686 123.512 119.800 0.044 0.000 2.314 227 Q HA 0.108 4.448 4.340 -0.001 0.000 0.257 227 Q C -1.603 174.406 176.000 0.016 0.000 0.975 227 Q CA -2.076 53.744 55.803 0.029 0.000 0.933 227 Q CB 0.889 29.649 28.738 0.038 0.000 1.195 227 Q HN 0.406 nan 8.270 nan 0.000 0.426 228 P HA -0.126 nan 4.420 nan 0.000 0.225 228 P C 0.931 178.222 177.300 -0.016 0.000 1.148 228 P CA 0.937 64.032 63.100 -0.009 0.000 0.779 228 P CB 0.240 31.932 31.700 -0.014 0.000 0.780 229 G N -0.336 108.447 108.800 -0.028 0.000 2.744 229 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.211 229 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.211 229 G C 0.461 175.338 174.900 -0.038 0.000 1.143 229 G CA 0.103 45.175 45.100 -0.047 0.000 0.788 229 G HN 0.209 nan 8.290 nan 0.000 0.534 230 T N 1.198 115.754 114.554 0.003 0.000 2.831 230 T HA 0.106 4.456 4.350 -0.001 0.000 0.291 230 T C 0.190 174.903 174.700 0.022 0.000 0.981 230 T CA 0.377 62.508 62.100 0.052 0.000 1.174 230 T CB 0.921 69.852 68.868 0.105 0.000 0.929 230 T HN 0.344 nan 8.240 nan 0.000 0.532 231 Q N 3.430 123.241 119.800 0.018 0.000 2.360 231 Q HA 0.105 4.444 4.340 -0.001 0.000 0.254 231 Q C -0.517 175.489 176.000 0.010 0.000 0.975 231 Q CA -0.867 54.936 55.803 0.002 0.000 0.912 231 Q CB 0.583 29.311 28.738 -0.016 0.000 1.212 231 Q HN 0.477 nan 8.270 nan 0.000 0.452 232 Q N 2.640 122.439 119.800 -0.001 0.000 2.296 232 Q HA 0.234 4.573 4.340 -0.001 0.000 0.263 232 Q C 0.132 176.128 176.000 -0.006 0.000 1.026 232 Q CA 0.088 55.884 55.803 -0.012 0.000 0.912 232 Q CB 1.258 29.984 28.738 -0.019 0.000 1.198 232 Q HN 0.754 nan 8.270 nan 0.000 0.407 233 G N 2.567 111.363 108.800 -0.007 0.000 2.616 233 G HA2 0.141 4.100 3.960 -0.001 0.000 0.268 233 G HA3 0.141 4.100 3.960 -0.001 0.000 0.268 233 G C -0.236 174.682 174.900 0.030 0.000 1.213 233 G CA -0.500 44.610 45.100 0.016 0.000 0.926 233 G HN 0.451 nan 8.290 nan 0.000 0.523 234 D N -0.616 119.817 120.400 0.056 0.000 2.304 234 D HA 0.203 4.843 4.640 -0.001 0.000 0.247 234 D C 0.241 176.607 176.300 0.112 0.000 1.089 234 D CA -0.138 53.902 54.000 0.066 0.000 0.910 234 D CB 1.790 42.630 40.800 0.067 0.000 1.199 234 D HN -0.040 nan 8.370 nan 0.000 0.426 235 L N 1.870 123.155 121.223 0.104 0.000 2.462 235 L HA 0.123 4.462 4.340 -0.001 0.000 0.272 235 L C 0.412 177.435 176.870 0.254 0.000 1.166 235 L CA 0.753 55.697 54.840 0.173 0.000 0.880 235 L CB 0.127 42.215 42.059 0.049 0.000 1.142 235 L HN 0.155 nan 8.230 nan 0.000 0.473 236 M N 6.045 125.863 119.600 0.363 0.000 2.465 236 M HA 0.466 4.945 4.480 -0.001 0.000 0.316 236 M C -2.418 174.101 176.300 0.366 0.000 1.121 236 M CA -1.801 53.698 55.300 0.333 0.000 0.934 236 M CB 2.358 35.124 32.600 0.276 0.000 1.692 236 M HN 0.275 nan 8.290 nan 0.000 0.444 237 P HA 0.181 nan 4.420 nan 0.000 0.278 237 P C -1.350 175.935 177.300 -0.025 0.000 1.238 237 P CA -0.253 62.859 63.100 0.020 0.000 0.794 237 P CB 0.771 32.486 31.700 0.025 0.000 0.955 238 N N 0.534 119.154 118.700 -0.134 0.000 2.530 238 N HA 0.332 5.072 4.740 -0.001 0.000 0.283 238 N C 1.026 176.491 175.510 -0.075 0.000 1.238 238 N CA -0.602 52.407 53.050 -0.068 0.000 0.971 238 N CB 0.775 39.234 38.487 -0.046 0.000 1.195 238 N HN 0.369 nan 8.380 nan 0.000 0.583 239 A N -0.344 122.455 122.820 -0.036 0.000 2.218 239 A HA -0.037 4.282 4.320 -0.001 0.000 0.209 239 A C 0.267 177.845 177.584 -0.010 0.000 1.168 239 A CA 0.620 52.649 52.037 -0.012 0.000 0.804 239 A CB -0.271 18.721 19.000 -0.015 0.000 0.834 239 A HN 0.647 nan 8.150 nan 0.000 0.482 240 D N -3.574 116.807 120.400 -0.031 0.000 2.772 240 D HA 0.147 4.786 4.640 -0.001 0.000 0.272 240 D C -0.610 175.706 176.300 0.026 0.000 1.314 240 D CA -0.982 52.985 54.000 -0.056 0.000 0.835 240 D CB -0.789 39.969 40.800 -0.070 0.000 1.080 240 D HN 0.203 nan 8.370 nan 0.000 0.482 241 W N 0.870 122.003 121.300 -0.278 0.000 5.361 241 W HA -0.218 4.441 4.660 -0.001 0.000 0.385 241 W C 0.130 176.378 176.519 -0.453 0.000 1.458 241 W CA 0.666 57.787 57.345 -0.373 0.000 0.922 241 W CB -2.700 26.613 29.460 -0.245 0.000 2.606 241 W HN 0.358 nan 8.180 nan 0.000 1.450 242 T N -3.989 110.324 114.554 -0.402 0.000 2.831 242 T HA 0.843 5.193 4.350 -0.001 0.000 0.287 242 T C -0.202 174.063 174.700 -0.724 0.000 1.070 242 T CA -0.917 60.943 62.100 -0.400 0.000 1.010 242 T CB 2.728 71.532 68.868 -0.107 0.000 1.264 242 T HN 0.176 nan 8.240 nan 0.000 0.532 243 W N -0.660 120.354 121.300 -0.475 0.000 2.967 243 W HA 0.630 5.289 4.660 -0.001 0.000 0.342 243 W C -1.351 174.980 176.519 -0.314 0.000 1.162 243 W CA -1.093 56.012 57.345 -0.400 0.000 1.085 243 W CB 1.986 31.208 29.460 -0.397 0.000 1.460 243 W HN 0.774 nan 8.180 nan 0.000 0.584 244 Y N 1.824 122.215 120.300 0.152 0.000 2.442 244 Y HA 0.609 5.158 4.550 -0.001 0.000 0.344 244 Y C -1.642 174.422 175.900 0.273 0.000 0.976 244 Y CA -1.017 57.216 58.100 0.221 0.000 1.040 244 Y CB 1.589 40.160 38.460 0.185 0.000 1.228 244 Y HN 0.209 nan 8.280 nan 0.000 0.451 245 L N 6.270 127.381 121.223 -0.186 0.000 2.436 245 L HA 0.631 4.970 4.340 -0.001 0.000 0.268 245 L C -1.578 175.009 176.870 -0.471 0.000 0.974 245 L CA -0.630 54.126 54.840 -0.139 0.000 0.826 245 L CB 2.005 44.084 42.059 0.033 0.000 1.291 245 L HN 0.728 nan 8.230 nan 0.000 0.406 246 R N 3.309 123.646 120.500 -0.271 0.000 2.407 246 R HA 0.821 5.161 4.340 -0.001 0.000 0.303 246 R C -1.429 174.773 176.300 -0.164 0.000 0.981 246 R CA -0.838 55.084 56.100 -0.296 0.000 0.905 246 R CB 2.126 32.327 30.300 -0.165 0.000 1.099 246 R HN 0.467 nan 8.270 nan 0.000 0.459 247 V N 2.479 122.301 119.914 -0.153 0.000 2.525 247 V HA 0.340 4.459 4.120 -0.001 0.000 0.299 247 V C -0.135 176.051 176.094 0.153 0.000 1.034 247 V CA -0.612 61.675 62.300 -0.021 0.000 0.863 247 V CB 1.973 33.750 31.823 -0.077 0.000 0.999 247 V HN 0.975 nan 8.190 nan 0.000 0.423 248 T N 3.113 117.734 114.554 0.112 0.000 2.932 248 T HA 0.859 5.208 4.350 -0.001 0.000 0.289 248 T C -1.139 173.491 174.700 -0.116 0.000 1.039 248 T CA -0.794 61.327 62.100 0.035 0.000 1.024 248 T CB 2.010 70.846 68.868 -0.054 0.000 1.090 248 T HN 0.414 nan 8.240 nan 0.000 0.496 249 L N 2.386 123.349 121.223 -0.433 0.000 2.409 249 L HA 0.525 4.865 4.340 -0.001 0.000 0.272 249 L C -0.728 175.878 176.870 -0.440 0.000 0.980 249 L CA -0.597 53.931 54.840 -0.520 0.000 0.826 249 L CB 1.946 43.458 42.059 -0.912 0.000 1.268 249 L HN 0.840 nan 8.230 nan 0.000 0.407 250 N N 4.333 122.862 118.700 -0.285 0.000 2.411 250 N HA 0.459 5.198 4.740 -0.001 0.000 0.259 250 N C -1.096 174.271 175.510 -0.239 0.000 1.103 250 N CA 0.043 52.955 53.050 -0.230 0.000 0.954 250 N CB 0.954 39.351 38.487 -0.150 0.000 1.085 250 N HN 0.502 nan 8.380 nan 0.000 0.485 251 V N 0.510 120.266 119.914 -0.262 0.000 3.007 251 V HA 0.797 4.916 4.120 -0.001 0.000 0.311 251 V C 0.098 176.084 176.094 -0.180 0.000 1.120 251 V CA -1.398 60.758 62.300 -0.240 0.000 0.980 251 V CB 1.044 32.668 31.823 -0.331 0.000 1.033 251 V HN 0.619 nan 8.190 nan 0.000 0.429 252 A N 2.168 124.908 122.820 -0.134 0.000 2.511 252 A HA 0.659 4.979 4.320 -0.001 0.000 0.242 252 A C 1.646 179.171 177.584 -0.098 0.000 1.069 252 A CA 0.350 52.330 52.037 -0.095 0.000 0.763 252 A CB 0.403 19.363 19.000 -0.067 0.000 1.001 252 A HN 2.217 nan 8.150 nan 0.000 0.498 253 A N 3.025 125.802 122.820 -0.071 0.000 1.927 253 A HA -0.054 4.266 4.320 -0.001 0.000 0.220 253 A C 2.171 179.745 177.584 -0.017 0.000 1.185 253 A CA 2.348 54.358 52.037 -0.044 0.000 0.639 253 A CB -1.157 17.837 19.000 -0.010 0.000 0.820 253 A HN 1.541 nan 8.150 nan 0.000 0.451 254 G N -1.936 106.856 108.800 -0.013 0.000 2.625 254 G HA2 0.181 4.140 3.960 -0.001 0.000 0.214 254 G HA3 0.181 4.140 3.960 -0.001 0.000 0.214 254 G C 1.109 176.008 174.900 -0.002 0.000 1.132 254 G CA 1.427 46.529 45.100 0.004 0.000 0.782 254 G HN 0.789 nan 8.290 nan 0.000 0.538 255 E N -0.055 120.124 120.200 -0.035 0.000 2.476 255 E HA 0.607 4.956 4.350 -0.001 0.000 0.199 255 E C 2.221 178.781 176.600 -0.067 0.000 1.021 255 E CA 0.900 57.272 56.400 -0.046 0.000 0.907 255 E CB -0.197 29.460 29.700 -0.071 0.000 0.974 255 E HN 0.439 nan 8.360 nan 0.000 0.489 256 A N 0.863 123.629 122.820 -0.089 0.000 1.930 256 A HA 0.499 4.819 4.320 -0.001 0.000 0.217 256 A C 2.083 179.721 177.584 0.091 0.000 1.175 256 A CA 0.834 52.766 52.037 -0.176 0.000 0.627 256 A CB -0.566 18.229 19.000 -0.341 0.000 0.815 256 A HN 1.078 nan 8.150 nan 0.000 0.443 257 A N -0.742 122.187 122.820 0.181 0.000 2.561 257 A HA 0.406 4.726 4.320 -0.001 0.000 0.251 257 A C 1.600 179.297 177.584 0.188 0.000 1.062 257 A CA 0.807 52.980 52.037 0.227 0.000 0.761 257 A CB -0.976 18.116 19.000 0.154 0.000 0.986 257 A HN 2.121 nan 8.150 nan 0.000 0.510 258 G N 1.435 110.386 108.800 0.251 0.000 2.175 258 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 258 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 258 G C 0.086 175.108 174.900 0.203 0.000 0.982 258 G CA 0.201 45.439 45.100 0.230 0.000 0.641 258 G HN 0.798 nan 8.290 nan 0.000 0.527 259 L N 1.668 123.023 121.223 0.220 0.000 2.375 259 L HA 0.523 4.862 4.340 -0.001 0.000 0.271 259 L C 0.428 177.443 176.870 0.242 0.000 1.107 259 L CA -0.714 54.259 54.840 0.222 0.000 0.806 259 L CB 0.970 43.141 42.059 0.187 0.000 1.146 259 L HN 0.515 nan 8.230 nan 0.000 0.447 260 N N 1.131 119.883 118.700 0.086 0.000 2.357 260 N HA 0.262 5.002 4.740 -0.001 0.000 0.284 260 N C -1.554 173.756 175.510 -0.335 0.000 1.236 260 N CA -0.680 52.255 53.050 -0.191 0.000 0.774 260 N CB 2.015 40.053 38.487 -0.748 0.000 1.534 260 N HN 0.511 nan 8.380 nan 0.000 0.478 261 c N 0.940 119.109 118.600 -0.719 0.000 2.319 261 c HA 0.570 5.139 4.570 -0.001 0.000 0.335 261 c C 0.307 174.088 174.090 -0.514 0.000 1.274 261 c CA -0.496 55.236 56.329 -0.995 0.000 1.806 261 c CB -0.041 41.681 42.510 -1.313 0.000 2.329 261 c HN 0.849 nan 8.230 nan 0.000 0.524 262 R N 4.426 124.680 120.500 -0.409 0.000 2.494 262 R HA 0.731 5.070 4.340 -0.001 0.000 0.305 262 R C -1.763 174.396 176.300 -0.236 0.000 0.959 262 R CA -0.415 55.533 56.100 -0.254 0.000 0.864 262 R CB 1.451 31.639 30.300 -0.187 0.000 1.159 262 R HN 0.648 nan 8.270 nan 0.000 0.446 263 V N 5.218 125.022 119.914 -0.183 0.000 2.350 263 V HA 0.338 4.458 4.120 -0.001 0.000 0.285 263 V C -0.550 175.473 176.094 -0.118 0.000 1.014 263 V CA -0.804 61.390 62.300 -0.177 0.000 0.831 263 V CB 1.465 33.183 31.823 -0.175 0.000 1.000 263 V HN 0.739 nan 8.190 nan 0.000 0.433 264 K N 4.415 124.746 120.400 -0.115 0.000 2.185 264 K HA 0.627 4.946 4.320 -0.001 0.000 0.269 264 K C -0.679 175.903 176.600 -0.030 0.000 0.987 264 K CA -0.633 55.613 56.287 -0.068 0.000 0.865 264 K CB 1.491 33.945 32.500 -0.076 0.000 1.090 264 K HN 0.767 nan 8.250 nan 0.000 0.450 265 H N 0.703 119.703 119.070 -0.116 0.000 3.038 265 H HA 0.009 4.564 4.556 -0.001 0.000 0.362 265 H C 0.573 175.872 175.328 -0.049 0.000 1.167 265 H CA -0.196 55.788 56.048 -0.107 0.000 1.197 265 H CB 1.981 31.672 29.762 -0.119 0.000 1.840 265 H HN 0.704 nan 8.280 nan 0.000 0.540 266 S N 2.143 117.477 115.700 -0.610 0.000 2.387 266 S HA -0.259 4.211 4.470 -0.001 0.000 0.230 266 S C 1.998 176.482 174.600 -0.193 0.000 1.035 266 S CA 1.819 59.795 58.200 -0.373 0.000 1.014 266 S CB -0.588 62.374 63.200 -0.397 0.000 0.836 266 S HN 0.617 nan 8.310 nan 0.000 0.466 267 S N 1.889 117.527 115.700 -0.104 0.000 2.469 267 S HA 0.080 4.549 4.470 -0.001 0.000 0.238 267 S C 1.580 176.255 174.600 0.125 0.000 0.998 267 S CA 1.010 59.310 58.200 0.166 0.000 0.957 267 S CB -0.753 62.695 63.200 0.413 0.000 0.764 267 S HN 0.616 nan 8.310 nan 0.000 0.514 268 L N 0.749 122.031 121.223 0.098 0.000 2.640 268 L HA 0.361 4.701 4.340 -0.001 0.000 0.230 268 L C 1.800 178.686 176.870 0.026 0.000 1.123 268 L CA 0.075 54.954 54.840 0.066 0.000 0.900 268 L CB -0.945 41.154 42.059 0.066 0.000 1.146 268 L HN 0.563 nan 8.230 nan 0.000 0.484 269 G N 1.200 110.002 108.800 0.003 0.000 2.596 269 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.295 269 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.295 269 G C 0.307 175.198 174.900 -0.015 0.000 1.240 269 G CA 0.464 45.557 45.100 -0.011 0.000 0.985 269 G HN 0.295 nan 8.290 nan 0.000 0.555 270 D N 1.272 121.666 120.400 -0.010 0.000 2.340 270 D HA 0.174 4.814 4.640 -0.001 0.000 0.220 270 D C 1.052 177.349 176.300 -0.006 0.000 1.039 270 D CA 0.713 54.705 54.000 -0.012 0.000 0.866 270 D CB 0.342 41.136 40.800 -0.010 0.000 0.913 270 D HN 0.315 nan 8.370 nan 0.000 0.523 271 Q N 1.734 121.535 119.800 0.001 0.000 2.509 271 Q HA 0.151 4.491 4.340 -0.001 0.000 0.230 271 Q C -0.845 175.158 176.000 0.006 0.000 1.089 271 Q CA -0.341 55.466 55.803 0.006 0.000 0.901 271 Q CB 0.852 29.598 28.738 0.014 0.000 1.208 271 Q HN -0.036 nan 8.270 nan 0.000 0.529 272 D N 1.566 121.962 120.400 -0.006 0.000 2.423 272 D HA 0.046 4.686 4.640 -0.001 0.000 0.238 272 D C 0.256 176.549 176.300 -0.011 0.000 1.142 272 D CA 0.166 54.155 54.000 -0.019 0.000 0.884 272 D CB 1.012 41.787 40.800 -0.042 0.000 1.199 272 D HN 0.407 nan 8.370 nan 0.000 0.438 273 I N 1.490 122.048 120.570 -0.019 0.000 2.529 273 I HA 0.118 4.288 4.170 -0.001 0.000 0.284 273 I C 0.209 176.303 176.117 -0.039 0.000 1.082 273 I CA -0.172 61.121 61.300 -0.011 0.000 1.406 273 I CB 0.517 38.514 38.000 -0.006 0.000 1.405 273 I HN 0.087 nan 8.210 nan 0.000 0.548 274 I N 6.935 127.502 120.570 -0.005 0.000 2.498 274 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 274 I C -0.991 175.141 176.117 0.024 0.000 1.032 274 I CA -0.195 61.086 61.300 -0.031 0.000 1.073 274 I CB 1.730 39.742 38.000 0.019 0.000 1.251 274 I HN 0.269 nan 8.210 nan 0.000 0.426 275 L N 7.038 128.222 121.223 -0.065 0.000 2.319 275 L HA 0.458 4.798 4.340 -0.001 0.000 0.281 275 L C -0.996 175.891 176.870 0.029 0.000 1.005 275 L CA -0.386 54.473 54.840 0.032 0.000 0.828 275 L CB 0.654 42.712 42.059 -0.002 0.000 1.227 275 L HN 0.334 nan 8.230 nan 0.000 0.415 276 Y N 2.013 122.368 120.300 0.090 0.000 2.304 276 Y HA 0.166 4.715 4.550 -0.001 0.000 0.328 276 Y C -0.078 175.963 175.900 0.236 0.000 1.123 276 Y CA -0.100 58.096 58.100 0.158 0.000 1.218 276 Y CB 1.145 39.666 38.460 0.102 0.000 1.207 276 Y HN 0.562 nan 8.280 nan 0.000 0.495 277 W N 5.197 126.672 121.300 0.291 0.000 2.335 277 W HA 0.467 5.126 4.660 -0.001 0.000 0.306 277 W C -0.781 175.863 176.519 0.208 0.000 1.216 277 W CA -0.031 57.467 57.345 0.256 0.000 1.237 277 W CB 0.048 29.659 29.460 0.252 0.000 1.243 277 W HN 0.821 nan 8.180 nan 0.000 0.493 278 H N 0.000 118.882 119.070 -0.313 0.000 2.539 278 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 278 H CA 0.000 55.951 56.048 -0.161 0.000 1.023 278 H CB 0.000 nan 29.762 nan 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496