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 2f9n_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.308 61.300 0.013 0.000 1.566 16 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 17 V N 4.176 124.103 119.914 0.021 0.000 2.398 17 V HA 0.702 4.821 4.120 -0.000 0.000 0.286 17 V C 1.087 177.190 176.094 0.016 0.000 1.026 17 V CA 0.494 62.808 62.300 0.023 0.000 0.868 17 V CB 1.284 33.120 31.823 0.021 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.443 18 G N 3.552 112.364 108.800 0.021 0.000 2.143 18 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.248 18 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.248 18 G C 0.464 175.380 174.900 0.027 0.000 0.991 18 G CA 0.260 45.371 45.100 0.019 0.000 0.689 18 G HN 1.290 nan 8.290 nan 0.000 0.522 19 G N -0.955 107.865 108.800 0.033 0.000 2.736 19 G HA2 0.799 4.759 3.960 -0.000 0.000 0.229 19 G HA3 0.799 4.759 3.960 -0.000 0.000 0.229 19 G C -0.099 174.837 174.900 0.060 0.000 1.380 19 G CA 0.272 45.404 45.100 0.053 0.000 1.040 19 G HN 1.169 nan 8.290 nan 0.000 0.568 20 Q N -1.175 118.670 119.800 0.075 0.000 2.495 20 Q HA 0.488 4.828 4.340 -0.000 0.000 0.287 20 Q C -1.314 174.716 176.000 0.049 0.000 1.078 20 Q CA -0.833 55.009 55.803 0.064 0.000 0.793 20 Q CB 1.938 30.724 28.738 0.079 0.000 1.459 20 Q HN 0.484 nan 8.270 nan 0.000 0.422 21 E N 0.526 120.746 120.200 0.033 0.000 2.384 21 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 21 E C -0.548 176.057 176.600 0.008 0.000 1.012 21 E CA -0.122 56.281 56.400 0.006 0.000 0.901 21 E CB 0.870 30.576 29.700 0.009 0.000 0.967 21 E HN 0.569 nan 8.360 nan 0.000 0.435 22 A N 4.890 127.705 122.820 -0.007 0.000 2.388 22 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 22 A C -2.205 175.336 177.584 -0.073 0.000 1.095 22 A CA -1.314 50.739 52.037 0.027 0.000 0.791 22 A CB 0.047 19.131 19.000 0.140 0.000 1.029 22 A HN 0.340 nan 8.150 nan 0.000 0.489 23 P HA 0.147 nan 4.420 nan 0.000 0.272 23 P C 0.567 177.747 177.300 -0.200 0.000 1.223 23 P CA -0.360 62.645 63.100 -0.159 0.000 0.784 23 P CB 0.515 32.094 31.700 -0.202 0.000 0.923 24 R N 0.969 121.379 120.500 -0.151 0.000 2.152 24 R HA -0.091 4.248 4.340 -0.000 0.000 0.232 24 R C 1.676 177.852 176.300 -0.206 0.000 1.117 24 R CA 1.880 57.893 56.100 -0.145 0.000 0.981 24 R CB -0.910 29.339 30.300 -0.085 0.000 0.870 24 R HN 0.573 nan 8.270 nan 0.000 0.451 25 S N 0.166 115.721 115.700 -0.241 0.000 2.603 25 S HA 0.082 4.551 4.470 -0.000 0.000 0.220 25 S C 0.551 174.869 174.600 -0.470 0.000 0.967 25 S CA 0.083 58.114 58.200 -0.282 0.000 0.920 25 S CB 0.180 63.249 63.200 -0.218 0.000 0.773 25 S HN -0.007 nan 8.310 nan 0.000 0.529 26 K N 0.902 120.909 120.400 -0.655 0.000 2.123 26 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 26 K C -0.709 175.186 176.600 -1.174 0.000 0.960 26 K CA -0.697 54.865 56.287 -1.208 0.000 0.872 26 K CB 0.668 32.129 32.500 -1.732 0.000 1.079 26 K HN 0.538 nan 8.250 nan 0.000 0.440 27 W N 1.181 121.869 121.300 -1.019 0.000 5.432 27 W HA -0.117 4.542 4.660 -0.000 0.000 0.413 27 W C -1.528 174.170 176.519 -1.368 0.000 1.618 27 W CA -0.544 55.889 57.345 -1.520 0.000 0.942 27 W CB -1.760 27.165 29.460 -0.892 0.000 2.830 27 W HN 0.524 nan 8.180 nan 0.000 1.362 28 P HA -0.170 nan 4.420 nan 0.000 0.230 28 P C 1.133 178.153 177.300 -0.466 0.000 1.158 28 P CA 2.169 64.830 63.100 -0.732 0.000 0.769 28 P CB -0.178 31.008 31.700 -0.857 0.000 0.807 29 W N -0.518 120.701 121.300 -0.135 0.000 3.077 29 W HA 0.381 5.040 4.660 -0.000 0.000 0.266 29 W C 0.675 177.198 176.519 0.006 0.000 1.300 29 W CA -0.599 56.720 57.345 -0.044 0.000 1.586 29 W CB -1.513 27.942 29.460 -0.008 0.000 1.103 29 W HN -0.165 nan 8.180 nan 0.000 0.652 30 Q N 2.975 122.769 119.800 -0.010 0.000 2.300 30 Q HA 0.297 4.637 4.340 -0.000 0.000 0.280 30 Q C -0.159 175.945 176.000 0.172 0.000 1.033 30 Q CA 0.133 55.994 55.803 0.096 0.000 0.903 30 Q CB 1.031 29.703 28.738 -0.109 0.000 1.195 30 Q HN 0.276 nan 8.270 nan 0.000 0.386 31 V N 0.536 120.586 119.914 0.226 0.000 3.102 31 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 31 V C -0.857 175.417 176.094 0.300 0.000 1.135 31 V CA -0.603 61.829 62.300 0.220 0.000 1.022 31 V CB 2.130 34.018 31.823 0.110 0.000 1.056 31 V HN 0.732 nan 8.190 nan 0.000 0.436 32 S N 2.457 118.239 115.700 0.136 0.000 2.473 32 S HA 0.734 5.203 4.470 -0.000 0.000 0.307 32 S C -0.780 173.744 174.600 -0.126 0.000 1.094 32 S CA -0.745 57.480 58.200 0.042 0.000 1.070 32 S CB 0.759 63.759 63.200 -0.333 0.000 1.019 32 S HN 0.817 nan 8.310 nan 0.000 0.480 33 L N 5.091 126.114 121.223 -0.333 0.000 2.307 33 L HA 0.655 4.994 4.340 -0.000 0.000 0.282 33 L C 0.244 176.847 176.870 -0.444 0.000 1.051 33 L CA -0.935 53.610 54.840 -0.492 0.000 0.804 33 L CB 0.891 42.393 42.059 -0.928 0.000 1.197 33 L HN 0.512 nan 8.230 nan 0.000 0.431 34 R N 2.370 122.885 120.500 0.025 0.000 2.670 34 R HA 0.613 4.953 4.340 -0.000 0.000 0.289 34 R C -1.042 175.641 176.300 0.640 0.000 0.965 34 R CA -0.800 55.504 56.100 0.341 0.000 0.899 34 R CB 2.535 33.010 30.300 0.291 0.000 1.173 34 R HN 0.358 nan 8.270 nan 0.000 0.456 35 V N 2.654 122.875 119.914 0.512 0.000 2.555 35 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 35 V C 0.098 176.151 176.094 -0.068 0.000 1.038 35 V CA -1.030 61.385 62.300 0.191 0.000 0.887 35 V CB 1.810 33.507 31.823 -0.210 0.000 0.991 35 V HN 0.645 nan 8.190 nan 0.000 0.434 36 R N 5.460 125.746 120.500 -0.357 0.000 2.421 36 R HA 0.165 4.505 4.340 -0.000 0.000 0.305 36 R C -0.290 175.675 176.300 -0.558 0.000 1.039 36 R CA -0.128 55.400 56.100 -0.954 0.000 1.003 36 R CB 0.051 29.790 30.300 -0.935 0.000 0.959 36 R HN 0.842 nan 8.270 nan 0.000 0.427 37 Y N 2.274 122.418 120.300 -0.261 0.000 3.142 37 Y HA -0.247 4.303 4.550 -0.000 0.000 0.353 37 Y C -0.524 175.216 175.900 -0.268 0.000 1.263 37 Y CA -0.410 57.538 58.100 -0.254 0.000 1.446 37 Y CB -0.135 38.176 38.460 -0.248 0.000 1.270 37 Y HN 0.521 nan 8.280 nan 0.000 0.658 38 W N 3.497 124.790 121.300 -0.012 0.000 2.351 38 W HA 0.269 4.928 4.660 -0.000 0.000 0.421 38 W C 0.339 176.829 176.519 -0.050 0.000 1.000 38 W CA -0.548 56.771 57.345 -0.044 0.000 1.610 38 W CB 0.112 29.603 29.460 0.052 0.000 1.700 38 W HN 0.479 nan 8.180 nan 0.000 0.351 39 M N 3.405 122.848 119.600 -0.263 0.000 2.200 39 M HA 0.123 4.603 4.480 -0.000 0.000 0.355 39 M C 0.323 176.732 176.300 0.183 0.000 1.283 39 M CA -0.353 54.781 55.300 -0.276 0.000 1.124 39 M CB 0.454 32.622 32.600 -0.719 0.000 1.625 39 M HN 0.388 nan 8.290 nan 0.000 0.463 40 H N 4.983 124.165 119.070 0.186 0.000 2.848 40 H HA 0.177 4.732 4.556 -0.000 0.000 0.341 40 H C -0.370 175.045 175.328 0.144 0.000 1.060 40 H CA 0.771 56.836 56.048 0.030 0.000 1.444 40 H CB 0.412 30.070 29.762 -0.173 0.000 1.446 40 H HN 0.662 nan 8.280 nan 0.000 0.583 41 F N 0.646 120.248 119.950 -0.579 0.000 2.876 41 F HA 0.434 4.961 4.527 -0.000 0.000 0.344 41 F C -0.547 174.999 175.800 -0.423 0.000 1.029 41 F CA -0.643 57.139 58.000 -0.363 0.000 1.154 41 F CB 0.102 39.002 39.000 -0.166 0.000 1.040 41 F HN 0.492 nan 8.300 nan 0.000 0.576 42 c N 0.478 118.382 118.600 -1.161 0.000 3.306 42 c HA 0.771 5.341 4.570 -0.000 0.000 0.335 42 c C 0.554 174.381 174.090 -0.439 0.000 1.382 42 c CA -0.470 55.481 56.329 -0.631 0.000 1.254 42 c CB 1.191 43.367 42.510 -0.557 0.000 1.555 42 c HN 0.710 nan 8.230 nan 0.000 0.463 43 G N -0.259 108.491 108.800 -0.084 0.000 2.705 43 G HA2 0.849 4.809 3.960 -0.000 0.000 0.299 43 G HA3 0.849 4.809 3.960 -0.000 0.000 0.299 43 G C -0.329 174.567 174.900 -0.008 0.000 1.315 43 G CA 0.159 45.311 45.100 0.087 0.000 1.045 43 G HN 1.466 nan 8.290 nan 0.000 0.517 44 G N -1.592 107.246 108.800 0.063 0.000 2.550 44 G HA2 0.647 4.607 3.960 -0.000 0.000 0.293 44 G HA3 0.647 4.607 3.960 -0.000 0.000 0.293 44 G C -0.997 173.977 174.900 0.122 0.000 1.402 44 G CA 0.340 45.474 45.100 0.057 0.000 0.784 44 G HN 1.538 nan 8.290 nan 0.000 0.482 45 S N -1.092 114.687 115.700 0.133 0.000 2.541 45 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 45 S C -1.175 173.540 174.600 0.192 0.000 1.112 45 S CA -0.700 57.618 58.200 0.196 0.000 0.925 45 S CB 1.982 65.264 63.200 0.137 0.000 1.067 45 S HN 1.153 nan 8.310 nan 0.000 0.479 46 L N 3.473 124.843 121.223 0.244 0.000 2.325 46 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 46 L C 0.571 177.582 176.870 0.234 0.000 1.089 46 L CA -0.204 54.775 54.840 0.231 0.000 0.836 46 L CB 0.082 42.275 42.059 0.223 0.000 1.184 46 L HN 0.848 nan 8.230 nan 0.000 0.444 47 I N 1.331 122.043 120.570 0.237 0.000 4.057 47 I HA 0.338 4.508 4.170 -0.000 0.000 0.334 47 I C 0.145 176.439 176.117 0.294 0.000 1.308 47 I CA -0.106 61.321 61.300 0.211 0.000 1.125 47 I CB -0.024 38.074 38.000 0.163 0.000 1.034 47 I HN 0.553 nan 8.210 nan 0.000 0.401 48 H N 0.968 120.171 119.070 0.222 0.000 3.079 48 H HA 0.285 4.840 4.556 -0.000 0.000 0.356 48 H C -2.700 172.763 175.328 0.226 0.000 1.221 48 H CA -1.028 55.162 56.048 0.236 0.000 1.185 48 H CB 2.434 32.381 29.762 0.308 0.000 1.882 48 H HN -0.311 nan 8.280 nan 0.000 0.543 49 P HA -0.136 nan 4.420 nan 0.000 0.218 49 P C 0.789 178.197 177.300 0.181 0.000 1.146 49 P CA 1.520 64.637 63.100 0.028 0.000 0.820 49 P CB 0.284 31.919 31.700 -0.109 0.000 0.778 50 Q N -3.275 116.808 119.800 0.471 0.000 2.171 50 Q HA 0.102 4.441 4.340 -0.000 0.000 0.218 50 Q C -0.838 175.090 176.000 -0.120 0.000 0.822 50 Q CA -0.188 55.706 55.803 0.152 0.000 0.987 50 Q CB 0.411 29.180 28.738 0.053 0.000 1.144 50 Q HN 0.171 nan 8.270 nan 0.000 0.494 51 W N -0.136 121.279 121.300 0.192 0.000 2.839 51 W HA 0.508 5.168 4.660 -0.000 0.000 0.334 51 W C -0.957 175.619 176.519 0.095 0.000 1.064 51 W CA -0.646 56.752 57.345 0.089 0.000 1.236 51 W CB 1.454 30.929 29.460 0.025 0.000 1.405 51 W HN -0.338 nan 8.180 nan 0.000 0.478 52 V N 4.706 124.788 119.914 0.280 0.000 2.459 52 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 52 V C -0.627 175.586 176.094 0.199 0.000 1.029 52 V CA -1.030 61.386 62.300 0.194 0.000 0.874 52 V CB 1.389 33.273 31.823 0.101 0.000 0.985 52 V HN 0.381 nan 8.190 nan 0.000 0.438 53 L N 4.942 126.264 121.223 0.164 0.000 2.289 53 L HA 0.826 5.165 4.340 -0.000 0.000 0.285 53 L C 0.026 176.948 176.870 0.086 0.000 1.049 53 L CA 1.105 56.030 54.840 0.141 0.000 0.804 53 L CB 1.679 43.814 42.059 0.127 0.000 1.195 53 L HN 0.859 nan 8.230 nan 0.000 0.428 54 T N 2.956 117.545 114.554 0.058 0.000 2.645 54 T HA 0.817 5.167 4.350 -0.000 0.000 0.300 54 T C -1.393 173.265 174.700 -0.070 0.000 1.210 54 T CA -0.052 62.039 62.100 -0.014 0.000 1.034 54 T CB 1.060 69.901 68.868 -0.045 0.000 1.537 54 T HN 0.866 nan 8.240 nan 0.000 0.492 55 A N 0.463 123.183 122.820 -0.166 0.000 2.306 55 A HA 0.760 5.079 4.320 -0.000 0.000 0.314 55 A C 1.441 178.799 177.584 -0.377 0.000 1.164 55 A CA 0.222 52.098 52.037 -0.268 0.000 0.822 55 A CB 0.505 19.291 19.000 -0.358 0.000 1.130 55 A HN 1.196 nan 8.150 nan 0.000 0.496 56 A N 1.135 123.646 122.820 -0.516 0.000 1.908 56 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 56 A C 1.837 178.963 177.584 -0.763 0.000 1.181 56 A CA 1.923 53.493 52.037 -0.779 0.000 0.627 56 A CB -1.134 17.001 19.000 -1.442 0.000 0.818 56 A HN 1.124 nan 8.150 nan 0.000 0.445 57 H N -1.639 117.052 119.070 -0.631 0.000 2.518 57 H HA -0.104 4.451 4.556 -0.000 0.000 0.289 57 H C 1.904 177.223 175.328 -0.014 0.000 1.051 57 H CA 1.397 57.360 56.048 -0.142 0.000 1.280 57 H CB -0.720 29.093 29.762 0.086 0.000 1.380 57 H HN 0.428 nan 8.280 nan 0.000 0.566 58 c N 1.489 119.851 118.600 -0.396 0.000 2.435 58 c HA 0.045 4.615 4.570 -0.000 0.000 0.279 58 c C 1.647 175.822 174.090 0.143 0.000 1.321 58 c CA 0.543 56.828 56.329 -0.073 0.000 1.752 58 c CB -0.556 41.877 42.510 -0.128 0.000 1.959 58 c HN 0.547 nan 8.230 nan 0.000 0.500 59 V N -1.545 118.384 119.914 0.026 0.000 3.103 59 V HA 0.480 4.600 4.120 -0.000 0.000 0.318 59 V C -0.290 175.819 176.094 0.025 0.000 1.114 59 V CA -0.944 61.384 62.300 0.046 0.000 1.020 59 V CB 0.696 32.550 31.823 0.053 0.000 1.085 59 V HN 0.173 nan 8.190 nan 0.000 0.446 60 D N 0.980 121.383 120.400 0.004 0.000 3.988 60 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 60 D C 1.119 177.434 176.300 0.025 0.000 1.147 60 D CA 0.824 54.831 54.000 0.011 0.000 0.749 60 D CB 0.277 41.080 40.800 0.006 0.000 1.190 60 D HN 0.649 nan 8.370 nan 0.000 0.621 61 L N 3.507 124.745 121.223 0.026 0.000 2.261 61 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 61 L C 2.451 179.355 176.870 0.056 0.000 1.114 61 L CA 1.155 56.015 54.840 0.032 0.000 0.777 61 L CB -0.474 41.591 42.059 0.010 0.000 0.910 61 L HN 0.504 nan 8.230 nan 0.000 0.440 62 A N 0.111 122.968 122.820 0.063 0.000 2.067 62 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 62 A C 2.264 179.967 177.584 0.199 0.000 1.158 62 A CA 1.823 53.921 52.037 0.102 0.000 0.661 62 A CB -0.664 18.380 19.000 0.074 0.000 0.801 62 A HN 0.511 nan 8.150 nan 0.000 0.452 63 T N -2.490 112.157 114.554 0.154 0.000 3.129 63 T HA 0.491 4.841 4.350 -0.000 0.000 0.251 63 T C 0.243 175.150 174.700 0.344 0.000 1.117 63 T CA -0.059 62.148 62.100 0.180 0.000 1.034 63 T CB -0.510 68.373 68.868 0.024 0.000 0.968 63 T HN 0.203 nan 8.240 nan 0.000 0.526 64 L N 0.754 122.157 121.223 0.301 0.000 2.370 64 L HA 0.767 5.107 4.340 -0.000 0.000 0.266 64 L C -0.181 176.719 176.870 0.051 0.000 1.002 64 L CA -1.335 53.666 54.840 0.268 0.000 0.818 64 L CB 1.990 44.158 42.059 0.181 0.000 1.325 64 L HN -0.109 nan 8.230 nan 0.000 0.418 65 R N 1.140 121.612 120.500 -0.047 0.000 2.774 65 R HA 0.710 5.050 4.340 -0.000 0.000 0.272 65 R C -1.502 174.706 176.300 -0.155 0.000 1.000 65 R CA -0.848 55.084 56.100 -0.280 0.000 0.906 65 R CB 2.629 32.487 30.300 -0.738 0.000 1.227 65 R HN 0.300 nan 8.270 nan 0.000 0.468 66 V N 1.882 121.697 119.914 -0.165 0.000 2.555 66 V HA 0.333 4.452 4.120 -0.000 0.000 0.302 66 V C -0.505 175.511 176.094 -0.129 0.000 1.038 66 V CA -0.696 61.533 62.300 -0.118 0.000 0.887 66 V CB 1.941 33.715 31.823 -0.081 0.000 0.991 66 V HN 0.591 nan 8.190 nan 0.000 0.434 67 Q N 4.042 123.774 119.800 -0.112 0.000 2.333 67 Q HA 0.612 4.952 4.340 -0.000 0.000 0.268 67 Q C -1.091 174.882 176.000 -0.045 0.000 1.007 67 Q CA -0.256 55.481 55.803 -0.110 0.000 0.810 67 Q CB 1.511 30.144 28.738 -0.175 0.000 1.264 67 Q HN 0.667 nan 8.270 nan 0.000 0.452 68 L N 1.709 122.921 121.223 -0.018 0.000 2.505 68 L HA 0.475 4.814 4.340 -0.000 0.000 0.226 68 L C 0.454 177.361 176.870 0.061 0.000 1.211 68 L CA -1.149 53.708 54.840 0.029 0.000 0.828 68 L CB 0.170 42.240 42.059 0.018 0.000 1.331 68 L HN 0.646 nan 8.230 nan 0.000 0.513 69 R N 1.737 122.277 120.500 0.067 0.000 2.486 69 R HA -0.068 4.272 4.340 -0.000 0.000 0.304 69 R C -0.722 175.631 176.300 0.087 0.000 0.913 69 R CA 0.686 56.835 56.100 0.082 0.000 1.124 69 R CB -0.398 29.880 30.300 -0.037 0.000 0.891 69 R HN 0.662 nan 8.270 nan 0.000 0.410 70 E N 2.252 122.561 120.200 0.181 0.000 2.366 70 E HA 0.139 4.488 4.350 -0.000 0.000 0.278 70 E C -0.572 176.168 176.600 0.233 0.000 0.923 70 E CA -0.989 55.498 56.400 0.144 0.000 0.761 70 E CB 1.366 31.111 29.700 0.075 0.000 1.231 70 E HN 0.410 nan 8.360 nan 0.000 0.443 71 Q N 0.884 120.763 119.800 0.133 0.000 2.123 71 Q HA 0.029 4.369 4.340 -0.000 0.000 0.199 71 Q C -0.459 175.501 176.000 -0.066 0.000 0.966 71 Q CA 1.789 57.594 55.803 0.003 0.000 0.845 71 Q CB 0.104 28.818 28.738 -0.041 0.000 0.907 71 Q HN 0.641 nan 8.270 nan 0.000 0.439 72 H N -0.986 118.254 119.070 0.284 0.000 2.609 72 H HA 0.381 4.937 4.556 -0.000 0.000 0.344 72 H C -0.981 174.438 175.328 0.151 0.000 1.040 72 H CA -0.715 55.540 56.048 0.345 0.000 1.216 72 H CB 1.179 31.193 29.762 0.419 0.000 1.529 72 H HN 0.048 nan 8.280 nan 0.000 0.519 73 L N 3.882 125.074 121.223 -0.051 0.000 2.525 73 L HA -0.168 4.172 4.340 -0.000 0.000 0.278 73 L C 0.290 176.798 176.870 -0.603 0.000 1.218 73 L CA 0.560 54.945 54.840 -0.759 0.000 0.878 73 L CB -0.037 41.142 42.059 -1.466 0.000 1.127 73 L HN 0.926 nan 8.230 nan 0.000 0.492 74 Y N 0.110 120.255 120.300 -0.258 0.000 4.167 74 Y HA -0.352 4.198 4.550 -0.000 0.000 0.343 74 Y C 0.233 175.987 175.900 -0.244 0.000 1.160 74 Y CA 0.769 58.700 58.100 -0.282 0.000 1.963 74 Y CB -2.168 36.035 38.460 -0.428 0.000 0.922 74 Y HN 0.432 nan 8.280 nan 0.000 0.443 80 D N 1.928 122.360 120.400 0.052 0.000 2.472 80 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 80 D C 0.235 176.530 176.300 -0.009 0.000 1.141 80 D CA 0.802 54.805 54.000 0.004 0.000 0.875 80 D CB 0.616 41.427 40.800 0.019 0.000 1.192 80 D HN 0.011 nan 8.370 nan 0.000 0.450 81 Q N 1.571 121.345 119.800 -0.044 0.000 3.255 81 Q HA 0.283 4.623 4.340 -0.000 0.000 0.231 81 Q C -0.686 175.254 176.000 -0.101 0.000 0.935 81 Q CA -0.366 55.404 55.803 -0.053 0.000 0.714 81 Q CB 1.033 29.752 28.738 -0.033 0.000 1.345 81 Q HN 0.286 nan 8.270 nan 0.000 0.463 82 L N 2.752 123.880 121.223 -0.158 0.000 2.416 82 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 82 L C -0.224 176.512 176.870 -0.224 0.000 1.161 82 L CA -0.086 54.602 54.840 -0.252 0.000 0.845 82 L CB 0.313 42.092 42.059 -0.467 0.000 1.119 82 L HN 0.361 nan 8.230 nan 0.000 0.464 83 L N 5.231 126.330 121.223 -0.206 0.000 2.329 83 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 83 L C -2.168 174.596 176.870 -0.176 0.000 1.014 83 L CA -1.994 52.751 54.840 -0.159 0.000 0.814 83 L CB 1.922 43.915 42.059 -0.110 0.000 1.257 83 L HN 0.383 nan 8.230 nan 0.000 0.424 84 P HA 0.174 nan 4.420 nan 0.000 0.276 84 P C -0.912 176.321 177.300 -0.110 0.000 1.244 84 P CA -0.365 62.656 63.100 -0.131 0.000 0.801 84 P CB 1.720 33.360 31.700 -0.100 0.000 1.006 85 V N 1.759 121.618 119.914 -0.092 0.000 2.398 85 V HA 0.128 4.248 4.120 -0.000 0.000 0.286 85 V C 1.605 177.644 176.094 -0.093 0.000 1.026 85 V CA 0.059 62.301 62.300 -0.096 0.000 0.868 85 V CB 1.009 32.794 31.823 -0.063 0.000 0.982 85 V HN 0.714 nan 8.190 nan 0.000 0.443 86 S N 3.977 119.599 115.700 -0.131 0.000 2.478 86 S HA 0.228 4.698 4.470 -0.000 0.000 0.222 86 S C 0.706 175.245 174.600 -0.102 0.000 1.008 86 S CA -0.034 58.100 58.200 -0.111 0.000 0.928 86 S CB 0.293 63.416 63.200 -0.128 0.000 0.781 86 S HN 0.696 nan 8.310 nan 0.000 0.518 87 R N -0.348 120.073 120.500 -0.133 0.000 2.594 87 R HA 0.585 4.925 4.340 -0.000 0.000 0.265 87 R C -2.268 173.990 176.300 -0.070 0.000 1.070 87 R CA -0.603 55.441 56.100 -0.094 0.000 0.909 87 R CB 1.243 31.476 30.300 -0.111 0.000 1.243 87 R HN 0.267 nan 8.270 nan 0.000 0.455 88 I N 5.349 125.909 120.570 -0.017 0.000 2.436 88 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 88 I C -0.536 175.596 176.117 0.025 0.000 1.010 88 I CA -0.788 60.522 61.300 0.016 0.000 1.098 88 I CB 2.035 40.051 38.000 0.027 0.000 1.266 88 I HN 0.450 nan 8.210 nan 0.000 0.434 89 I N 6.945 127.539 120.570 0.040 0.000 2.411 89 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 89 I C -0.554 175.684 176.117 0.201 0.000 1.012 89 I CA -0.748 60.562 61.300 0.017 0.000 1.119 89 I CB 1.796 39.608 38.000 -0.313 0.000 1.261 89 I HN 0.154 nan 8.210 nan 0.000 0.448 90 V N 5.083 125.107 119.914 0.182 0.000 2.472 90 V HA 0.225 4.344 4.120 -0.000 0.000 0.290 90 V C 0.442 176.621 176.094 0.142 0.000 1.037 90 V CA -0.696 61.684 62.300 0.134 0.000 0.908 90 V CB 1.419 33.278 31.823 0.059 0.000 0.985 90 V HN 0.614 nan 8.190 nan 0.000 0.454 91 H N 8.245 127.162 119.070 -0.254 0.000 3.125 91 H HA 0.018 4.574 4.556 -0.000 0.000 0.310 91 H C -1.424 173.857 175.328 -0.079 0.000 0.980 91 H CA -0.871 54.869 56.048 -0.513 0.000 1.422 91 H CB 1.633 30.786 29.762 -1.014 0.000 1.432 91 H HN 0.418 nan 8.280 nan 0.000 0.577 92 P HA -0.142 nan 4.420 nan 0.000 0.222 92 P C 0.982 178.412 177.300 0.215 0.000 1.147 92 P CA 0.874 64.037 63.100 0.105 0.000 0.790 92 P CB 0.451 32.185 31.700 0.058 0.000 0.780 93 Q N -1.119 118.909 119.800 0.381 0.000 2.436 93 Q HA 0.010 4.350 4.340 -0.000 0.000 0.209 93 Q C 0.632 176.800 176.000 0.281 0.000 0.965 93 Q CA 0.101 56.093 55.803 0.315 0.000 0.910 93 Q CB -0.581 28.335 28.738 0.298 0.000 0.980 93 Q HN 0.327 nan 8.270 nan 0.000 0.491 94 F N 2.060 122.081 119.950 0.118 0.000 2.456 94 F HA 0.202 4.728 4.527 -0.000 0.000 0.358 94 F C -0.301 175.588 175.800 0.148 0.000 1.095 94 F CA -0.794 57.226 58.000 0.032 0.000 1.216 94 F CB 0.185 39.164 39.000 -0.035 0.000 1.125 94 F HN -0.018 nan 8.300 nan 0.000 0.549 95 Y N 4.758 124.458 120.300 -1.001 0.000 2.655 95 Y HA 0.594 5.143 4.550 -0.000 0.000 0.336 95 Y C -0.689 174.709 175.900 -0.838 0.000 1.154 95 Y CA -2.354 55.322 58.100 -0.708 0.000 1.055 95 Y CB 0.145 38.421 38.460 -0.307 0.000 1.295 95 Y HN 0.634 nan 8.280 nan 0.000 0.465 96 I N 1.111 121.526 120.570 -0.258 0.000 2.872 96 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 96 I C 0.406 176.357 176.117 -0.276 0.000 1.216 96 I CA -0.365 60.797 61.300 -0.231 0.000 1.424 96 I CB 0.020 37.988 38.000 -0.053 0.000 1.351 96 I HN 0.814 nan 8.210 nan 0.000 0.592 97 I N 2.532 122.950 120.570 -0.253 0.000 6.347 97 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 97 I C -0.281 175.611 176.117 -0.374 0.000 1.576 97 I CA 0.553 61.702 61.300 -0.252 0.000 2.463 97 I CB -1.867 36.044 38.000 -0.147 0.000 2.990 97 I HN 0.919 nan 8.210 nan 0.000 0.281 98 Q N -0.303 119.177 119.800 -0.533 0.000 2.527 98 Q HA 0.589 4.929 4.340 -0.000 0.000 0.280 98 Q C 0.209 175.885 176.000 -0.540 0.000 0.977 98 Q CA -0.326 55.106 55.803 -0.617 0.000 0.837 98 Q CB 1.419 29.571 28.738 -0.977 0.000 1.454 98 Q HN 0.198 nan 8.270 nan 0.000 0.387 99 T N -2.450 111.810 114.554 -0.490 0.000 3.023 99 T HA 0.397 4.747 4.350 -0.000 0.000 0.253 99 T C 0.888 175.509 174.700 -0.132 0.000 1.038 99 T CA 0.178 62.049 62.100 -0.382 0.000 0.962 99 T CB 0.045 68.391 68.868 -0.869 0.000 1.018 99 T HN 0.788 nan 8.240 nan 0.000 0.521 100 G N 0.535 109.233 108.800 -0.171 0.000 2.569 100 G HA2 0.435 4.395 3.960 -0.000 0.000 0.249 100 G HA3 0.435 4.395 3.960 -0.000 0.000 0.249 100 G C 0.805 175.693 174.900 -0.019 0.000 1.216 100 G CA -0.261 44.790 45.100 -0.082 0.000 0.845 100 G HN 1.226 nan 8.290 nan 0.000 0.568 101 A N 0.512 123.290 122.820 -0.070 0.000 2.783 101 A HA -0.190 4.130 4.320 -0.000 0.000 0.292 101 A C 0.770 178.190 177.584 -0.273 0.000 1.495 101 A CA 1.035 52.872 52.037 -0.334 0.000 0.787 101 A CB -1.683 17.120 19.000 -0.328 0.000 1.017 101 A HN 0.795 nan 8.150 nan 0.000 0.516 102 D N 0.081 120.398 120.400 -0.138 0.000 2.551 102 D HA 0.511 5.151 4.640 -0.000 0.000 0.223 102 D C -0.188 175.929 176.300 -0.306 0.000 1.144 102 D CA 0.571 54.468 54.000 -0.172 0.000 1.025 102 D CB -0.376 40.464 40.800 0.066 0.000 1.085 102 D HN 0.660 nan 8.370 nan 0.000 0.506 103 I N 0.858 121.151 120.570 -0.462 0.000 2.775 103 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 103 I C -1.812 174.126 176.117 -0.297 0.000 1.287 103 I CA -0.546 60.533 61.300 -0.368 0.000 1.029 103 I CB 1.701 39.403 38.000 -0.495 0.000 1.282 103 I HN 0.247 nan 8.210 nan 0.000 0.426 104 A N 6.852 129.653 122.820 -0.031 0.000 2.606 104 A HA 0.846 5.165 4.320 -0.000 0.000 0.293 104 A C -2.204 175.538 177.584 0.264 0.000 1.082 104 A CA -0.551 51.582 52.037 0.159 0.000 0.685 104 A CB 1.804 20.801 19.000 -0.004 0.000 1.284 104 A HN 0.605 nan 8.150 nan 0.000 0.408 105 L N 0.661 122.058 121.223 0.290 0.000 2.362 105 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 105 L C -1.442 175.559 176.870 0.218 0.000 1.002 105 L CA -0.844 54.150 54.840 0.256 0.000 0.818 105 L CB 1.921 44.092 42.059 0.188 0.000 1.298 105 L HN 0.535 nan 8.230 nan 0.000 0.420 106 L N 2.741 124.084 121.223 0.199 0.000 2.325 106 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 106 L C -0.115 176.678 176.870 -0.129 0.000 1.004 106 L CA -0.150 54.714 54.840 0.040 0.000 0.823 106 L CB 1.640 43.707 42.059 0.015 0.000 1.236 106 L HN 0.505 nan 8.230 nan 0.000 0.415 107 E N 3.847 123.785 120.200 -0.437 0.000 2.130 107 E HA 0.394 4.743 4.350 -0.000 0.000 0.284 107 E C -0.806 175.490 176.600 -0.506 0.000 1.018 107 E CA -0.541 55.281 56.400 -0.963 0.000 0.817 107 E CB 0.790 29.733 29.700 -1.262 0.000 1.078 107 E HN 0.496 nan 8.360 nan 0.000 0.396 108 L N 3.643 124.614 121.223 -0.420 0.000 2.464 108 L HA 0.095 4.435 4.340 -0.000 0.000 0.264 108 L C 1.615 178.353 176.870 -0.220 0.000 1.199 108 L CA 0.113 54.812 54.840 -0.236 0.000 0.818 108 L CB 0.519 42.487 42.059 -0.151 0.000 1.102 108 L HN 0.733 nan 8.230 nan 0.000 0.473 109 E N 0.249 120.360 120.200 -0.148 0.000 2.204 109 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 109 E C -0.189 176.355 176.600 -0.094 0.000 0.989 109 E CA 0.851 57.181 56.400 -0.118 0.000 0.824 109 E CB 0.493 30.140 29.700 -0.087 0.000 0.756 109 E HN 0.455 nan 8.360 nan 0.000 0.477 110 E N 0.433 120.582 120.200 -0.084 0.000 2.340 110 E HA 0.288 4.638 4.350 -0.000 0.000 0.273 110 E C -2.615 173.962 176.600 -0.038 0.000 0.891 110 E CA -2.291 54.078 56.400 -0.051 0.000 0.757 110 E CB 1.811 31.489 29.700 -0.037 0.000 1.231 110 E HN 0.013 nan 8.360 nan 0.000 0.439 111 P HA 0.054 nan 4.420 nan 0.000 0.275 111 P C 0.212 177.520 177.300 0.014 0.000 1.227 111 P CA -0.369 62.745 63.100 0.024 0.000 0.781 111 P CB 0.794 32.525 31.700 0.052 0.000 0.906 112 V N 0.936 120.863 119.914 0.023 0.000 2.834 112 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 112 V C 0.233 176.340 176.094 0.022 0.000 1.066 112 V CA -0.718 61.594 62.300 0.020 0.000 1.052 112 V CB 0.227 32.068 31.823 0.031 0.000 1.021 112 V HN 0.447 nan 8.190 nan 0.000 0.480 113 N N 3.340 122.052 118.700 0.019 0.000 2.411 113 N HA 0.319 5.059 4.740 -0.000 0.000 0.259 113 N C -0.395 175.136 175.510 0.035 0.000 1.103 113 N CA -0.614 52.449 53.050 0.021 0.000 0.954 113 N CB 0.349 38.845 38.487 0.015 0.000 1.085 113 N HN 0.665 nan 8.380 nan 0.000 0.485 114 I N 2.608 123.201 120.570 0.040 0.000 2.496 114 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 114 I C 0.833 176.989 176.117 0.064 0.000 1.080 114 I CA 0.342 61.684 61.300 0.069 0.000 1.404 114 I CB 0.208 38.245 38.000 0.063 0.000 1.403 114 I HN 0.581 nan 8.210 nan 0.000 0.539 115 S N 3.229 118.987 115.700 0.096 0.000 2.794 115 S HA 0.394 4.864 4.470 -0.000 0.000 0.299 115 S C 0.744 175.432 174.600 0.146 0.000 1.179 115 S CA 0.008 58.254 58.200 0.078 0.000 0.838 115 S CB 1.398 64.626 63.200 0.047 0.000 1.206 115 S HN 0.548 nan 8.310 nan 0.000 0.523 116 S N 0.228 115.992 115.700 0.107 0.000 2.428 116 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 116 S C 1.708 176.377 174.600 0.115 0.000 1.014 116 S CA 0.795 59.088 58.200 0.156 0.000 0.957 116 S CB -0.529 62.705 63.200 0.057 0.000 0.784 116 S HN 0.691 nan 8.310 nan 0.000 0.499 117 R N 0.816 121.335 120.500 0.032 0.000 2.161 117 R HA 0.275 4.615 4.340 -0.000 0.000 0.213 117 R C -0.463 175.785 176.300 -0.085 0.000 1.055 117 R CA 0.604 56.676 56.100 -0.047 0.000 0.996 117 R CB 0.135 30.415 30.300 -0.033 0.000 0.901 117 R HN 0.343 nan 8.270 nan 0.000 0.456 118 V N 1.956 121.859 119.914 -0.019 0.000 2.462 118 V HA 0.319 4.439 4.120 -0.000 0.000 0.288 118 V C -1.333 174.812 176.094 0.084 0.000 1.020 118 V CA -0.863 61.420 62.300 -0.028 0.000 0.857 118 V CB 1.106 32.934 31.823 0.008 0.000 1.013 118 V HN 0.579 nan 8.190 nan 0.000 0.431 119 H N 1.170 120.282 119.070 0.070 0.000 2.933 119 H HA 0.794 5.350 4.556 -0.000 0.000 0.310 119 H C -0.067 175.406 175.328 0.242 0.000 1.351 119 H CA -0.313 55.810 56.048 0.126 0.000 1.137 119 H CB 1.199 31.025 29.762 0.107 0.000 1.853 119 H HN 0.481 nan 8.280 nan 0.000 0.539 120 T N -0.945 113.890 114.554 0.469 0.000 2.849 120 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 120 T C -0.085 174.895 174.700 0.466 0.000 1.004 120 T CA -0.443 61.894 62.100 0.394 0.000 1.021 120 T CB 1.264 70.284 68.868 0.253 0.000 1.013 120 T HN 0.603 nan 8.240 nan 0.000 0.527 121 V N 3.031 123.055 119.914 0.184 0.000 2.612 121 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 121 V C 0.015 176.057 176.094 -0.086 0.000 1.046 121 V CA -1.331 60.821 62.300 -0.247 0.000 0.946 121 V CB 1.496 32.665 31.823 -1.090 0.000 1.003 121 V HN 1.087 nan 8.190 nan 0.000 0.459 122 M N 6.008 125.571 119.600 -0.061 0.000 2.211 122 M HA 0.436 4.916 4.480 -0.000 0.000 0.356 122 M C -0.881 175.439 176.300 0.033 0.000 1.216 122 M CA -0.155 55.167 55.300 0.037 0.000 1.134 122 M CB 0.696 33.346 32.600 0.083 0.000 1.564 122 M HN 0.593 nan 8.290 nan 0.000 0.463 123 L N 6.694 127.966 121.223 0.081 0.000 2.418 123 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 123 L C -1.937 175.018 176.870 0.141 0.000 1.143 123 L CA -1.943 52.959 54.840 0.103 0.000 0.809 123 L CB 0.576 42.706 42.059 0.118 0.000 1.124 123 L HN 0.568 nan 8.230 nan 0.000 0.456 124 P HA 0.267 nan 4.420 nan 0.000 0.276 124 P C -2.714 174.663 177.300 0.128 0.000 1.252 124 P CA -1.579 61.639 63.100 0.196 0.000 0.802 124 P CB 0.276 32.197 31.700 0.367 0.000 1.035 125 P HA 0.112 nan 4.420 nan 0.000 0.277 125 P C 0.647 177.968 177.300 0.034 0.000 1.240 125 P CA -0.243 62.885 63.100 0.047 0.000 0.798 125 P CB 0.575 32.279 31.700 0.007 0.000 0.979 126 A N 2.592 125.436 122.820 0.041 0.000 2.042 126 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 126 A C 2.098 179.681 177.584 -0.003 0.000 1.167 126 A CA 2.441 54.494 52.037 0.027 0.000 0.649 126 A CB -1.572 17.439 19.000 0.019 0.000 0.809 126 A HN 0.679 nan 8.150 nan 0.000 0.457 127 S N -0.778 114.906 115.700 -0.026 0.000 2.527 127 S HA 0.043 4.513 4.470 -0.000 0.000 0.222 127 S C 0.663 175.202 174.600 -0.101 0.000 0.985 127 S CA 0.545 58.715 58.200 -0.050 0.000 0.921 127 S CB -0.176 62.996 63.200 -0.047 0.000 0.772 127 S HN 0.490 nan 8.310 nan 0.000 0.529 128 E N 2.917 123.019 120.200 -0.164 0.000 2.299 128 E HA 0.210 4.560 4.350 -0.000 0.000 0.272 128 E C 0.985 177.370 176.600 -0.358 0.000 1.043 128 E CA 0.337 56.513 56.400 -0.373 0.000 0.895 128 E CB 0.990 30.306 29.700 -0.639 0.000 1.011 128 E HN 0.377 nan 8.360 nan 0.000 0.432 129 T N 1.945 116.333 114.554 -0.277 0.000 3.044 129 T HA 0.086 4.435 4.350 -0.000 0.000 0.250 129 T C 0.217 174.942 174.700 0.041 0.000 1.081 129 T CA -0.221 61.836 62.100 -0.071 0.000 1.040 129 T CB -0.451 68.407 68.868 -0.017 0.000 0.962 129 T HN 0.465 nan 8.240 nan 0.000 0.506 130 F N 1.748 121.702 119.950 0.007 0.000 2.797 130 F HA -0.100 4.427 4.527 -0.000 0.000 0.273 130 F C -1.959 173.836 175.800 -0.008 0.000 1.020 130 F CA -0.481 57.517 58.000 -0.003 0.000 0.961 130 F CB -2.021 36.972 39.000 -0.011 0.000 1.020 130 F HN 0.260 nan 8.300 nan 0.000 0.840 131 P HA 0.196 nan 4.420 nan 0.000 0.274 131 P C -2.357 174.978 177.300 0.059 0.000 1.256 131 P CA -1.246 61.892 63.100 0.065 0.000 0.795 131 P CB 0.409 32.125 31.700 0.027 0.000 1.038 132 P HA 0.034 nan 4.420 nan 0.000 0.265 132 P C 1.058 178.368 177.300 0.017 0.000 1.187 132 P CA 1.630 64.743 63.100 0.022 0.000 0.766 132 P CB -0.281 31.430 31.700 0.019 0.000 0.820 133 G N 1.443 110.246 108.800 0.005 0.000 2.234 133 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 133 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 133 G C 0.206 175.112 174.900 0.011 0.000 0.997 133 G CA 0.072 45.174 45.100 0.003 0.000 0.623 133 G HN 0.586 nan 8.290 nan 0.000 0.514 134 M N 3.929 123.548 119.600 0.031 0.000 2.246 134 M HA 0.460 4.940 4.480 -0.000 0.000 0.350 134 M C -1.867 174.456 176.300 0.037 0.000 1.406 134 M CA -2.004 53.334 55.300 0.063 0.000 1.089 134 M CB 0.333 33.014 32.600 0.135 0.000 1.782 134 M HN 0.103 nan 8.290 nan 0.000 0.457 135 P HA 0.215 nan 4.420 nan 0.000 0.281 135 P C -1.363 176.022 177.300 0.142 0.000 1.286 135 P CA -0.282 62.840 63.100 0.037 0.000 0.772 135 P CB 0.105 31.919 31.700 0.190 0.000 0.862 136 c N 4.210 122.753 118.600 -0.095 0.000 2.712 136 c HA 0.596 5.166 4.570 -0.000 0.000 0.308 136 c C -0.358 173.632 174.090 -0.167 0.000 1.201 136 c CA -0.590 55.784 56.329 0.076 0.000 1.554 136 c CB 1.905 44.370 42.510 -0.076 0.000 2.117 136 c HN 0.598 nan 8.230 nan 0.000 0.480 137 W N 0.991 122.310 121.300 0.032 0.000 2.819 137 W HA 0.677 5.336 4.660 -0.000 0.000 0.337 137 W C -0.811 175.523 176.519 -0.307 0.000 1.077 137 W CA -0.519 56.744 57.345 -0.136 0.000 1.226 137 W CB 1.924 31.254 29.460 -0.217 0.000 1.419 137 W HN 0.453 nan 8.180 nan 0.000 0.502 138 V N 3.053 122.896 119.914 -0.118 0.000 2.628 138 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 138 V C -0.273 175.675 176.094 -0.243 0.000 1.045 138 V CA -0.176 62.034 62.300 -0.150 0.000 0.905 138 V CB 2.052 33.872 31.823 -0.005 0.000 0.997 138 V HN 0.595 nan 8.190 nan 0.000 0.436 139 T N 2.443 116.805 114.554 -0.321 0.000 2.906 139 T HA 0.991 5.341 4.350 -0.000 0.000 0.295 139 T C -0.183 174.325 174.700 -0.319 0.000 1.075 139 T CA -0.214 61.626 62.100 -0.434 0.000 1.005 139 T CB 1.738 70.130 68.868 -0.792 0.000 1.136 139 T HN 1.752 nan 8.240 nan 0.000 0.498 140 G N -0.355 108.202 108.800 -0.405 0.000 2.313 140 G HA2 0.366 4.326 3.960 -0.000 0.000 0.296 140 G HA3 0.366 4.326 3.960 -0.000 0.000 0.296 140 G C -1.343 173.347 174.900 -0.351 0.000 1.356 140 G CA -0.847 44.059 45.100 -0.323 0.000 0.833 140 G HN 0.677 nan 8.290 nan 0.000 0.552 141 W N 1.197 122.435 121.300 -0.104 0.000 2.926 141 W HA 0.409 5.069 4.660 -0.000 0.000 0.419 141 W C 1.011 177.497 176.519 -0.054 0.000 0.993 141 W CA -0.100 57.142 57.345 -0.172 0.000 2.025 141 W CB 0.900 30.048 29.460 -0.519 0.000 1.152 141 W HN 0.817 nan 8.180 nan 0.000 0.659 142 G N 0.739 109.664 108.800 0.208 0.000 2.553 142 G HA2 0.083 4.043 3.960 -0.000 0.000 0.278 142 G HA3 0.083 4.043 3.960 -0.000 0.000 0.278 142 G C -0.311 174.688 174.900 0.166 0.000 1.349 142 G CA -0.386 44.839 45.100 0.208 0.000 1.037 142 G HN -0.180 nan 8.290 nan 0.000 0.508 143 D N -0.554 119.936 120.400 0.149 0.000 2.472 143 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 143 D C 1.581 177.939 176.300 0.097 0.000 1.141 143 D CA 0.056 54.132 54.000 0.126 0.000 0.875 143 D CB 1.589 42.454 40.800 0.109 0.000 1.192 143 D HN 0.212 nan 8.370 nan 0.000 0.450 144 V N -1.499 118.470 119.914 0.093 0.000 3.649 144 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 144 V C 0.413 176.540 176.094 0.056 0.000 1.281 144 V CA 0.396 62.739 62.300 0.071 0.000 1.143 144 V CB -0.020 31.847 31.823 0.073 0.000 0.892 144 V HN 0.383 nan 8.190 nan 0.000 0.441 145 D N -0.715 119.720 120.400 0.059 0.000 2.755 145 D HA 0.185 4.825 4.640 -0.000 0.000 0.277 145 D C -1.226 175.104 176.300 0.051 0.000 1.261 145 D CA -0.634 53.395 54.000 0.047 0.000 0.759 145 D CB 1.255 42.081 40.800 0.042 0.000 1.279 145 D HN 0.077 nan 8.370 nan 0.000 0.420 146 N N 2.406 121.132 118.700 0.043 0.000 2.359 146 N HA 0.040 4.780 4.740 -0.000 0.000 0.261 146 N C -0.100 175.440 175.510 0.050 0.000 1.267 146 N CA 0.806 53.883 53.050 0.044 0.000 0.864 146 N CB 0.177 38.685 38.487 0.035 0.000 1.063 146 N HN 0.374 nan 8.380 nan 0.000 0.474 150 P HA 0.052 nan 4.420 nan 0.000 0.270 150 P C 0.269 177.685 177.300 0.192 0.000 1.223 150 P CA -0.614 62.588 63.100 0.171 0.000 0.785 150 P CB 0.866 32.682 31.700 0.193 0.000 0.923 151 L N 4.101 125.470 121.223 0.243 0.000 2.341 151 L HA 0.115 4.455 4.340 -0.000 0.000 0.185 151 L C -0.952 176.106 176.870 0.313 0.000 1.091 151 L CA -0.321 54.680 54.840 0.269 0.000 0.899 151 L CB -1.759 40.505 42.059 0.342 0.000 1.357 151 L HN 0.360 nan 8.230 nan 0.000 0.535 152 P HA -0.231 nan 4.420 nan 0.000 0.274 152 P C -0.447 177.032 177.300 0.298 0.000 1.315 152 P CA 0.532 63.610 63.100 -0.036 0.000 0.750 152 P CB -1.068 30.547 31.700 -0.142 0.000 1.153 153 F N -3.211 116.962 119.950 0.371 0.000 2.905 153 F HA -0.136 4.391 4.527 -0.000 0.000 0.291 153 F C -1.618 174.426 175.800 0.407 0.000 1.002 153 F CA -0.765 57.433 58.000 0.330 0.000 0.978 153 F CB -2.832 36.281 39.000 0.188 0.000 1.036 153 F HN 0.212 nan 8.300 nan 0.000 0.820 154 P HA 0.250 nan 4.420 nan 0.000 0.275 154 P C 0.076 177.435 177.300 0.099 0.000 1.228 154 P CA -0.413 62.762 63.100 0.125 0.000 0.786 154 P CB 1.679 33.407 31.700 0.046 0.000 0.927 155 L N 3.466 124.631 121.223 -0.096 0.000 2.455 155 L HA 0.138 4.477 4.340 -0.000 0.000 0.272 155 L C 0.268 176.915 176.870 -0.371 0.000 1.174 155 L CA 0.858 55.276 54.840 -0.703 0.000 0.869 155 L CB -0.306 41.314 42.059 -0.732 0.000 1.130 155 L HN 0.304 nan 8.230 nan 0.000 0.474 156 K N 4.393 124.569 120.400 -0.374 0.000 2.238 156 K HA 0.546 4.866 4.320 -0.000 0.000 0.239 156 K C -1.145 175.345 176.600 -0.183 0.000 0.987 156 K CA -0.834 55.352 56.287 -0.170 0.000 0.857 156 K CB 1.864 34.314 32.500 -0.083 0.000 1.154 156 K HN 0.761 nan 8.250 nan 0.000 0.439 157 Q N -0.593 119.179 119.800 -0.047 0.000 2.416 157 Q HA 0.724 5.064 4.340 -0.000 0.000 0.281 157 Q C -1.631 174.443 176.000 0.123 0.000 1.067 157 Q CA -1.050 54.749 55.803 -0.007 0.000 0.809 157 Q CB 2.399 31.245 28.738 0.179 0.000 1.418 157 Q HN 0.308 nan 8.270 nan 0.000 0.411 158 V N 0.755 120.756 119.914 0.145 0.000 2.891 158 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 158 V C -1.601 174.403 176.094 -0.150 0.000 1.171 158 V CA -0.704 61.641 62.300 0.075 0.000 0.943 158 V CB 2.305 34.126 31.823 -0.003 0.000 1.037 158 V HN 0.847 nan 8.190 nan 0.000 0.427 159 K N 4.528 124.683 120.400 -0.408 0.000 2.276 159 K HA 0.677 4.997 4.320 -0.000 0.000 0.283 159 K C -0.800 175.524 176.600 -0.461 0.000 1.044 159 K CA -0.347 55.369 56.287 -0.952 0.000 0.944 159 K CB 1.319 33.222 32.500 -0.995 0.000 1.012 159 K HN 0.775 nan 8.250 nan 0.000 0.472 160 V N 2.316 121.978 119.914 -0.419 0.000 2.588 160 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 160 V C -2.539 173.424 176.094 -0.220 0.000 1.042 160 V CA -2.526 59.630 62.300 -0.240 0.000 0.877 160 V CB 1.259 32.983 31.823 -0.164 0.000 0.996 160 V HN 0.747 nan 8.190 nan 0.000 0.425 161 P HA 0.357 nan 4.420 nan 0.000 0.281 161 P C -0.406 176.841 177.300 -0.090 0.000 1.252 161 P CA -0.180 62.852 63.100 -0.113 0.000 0.778 161 P CB 1.171 32.824 31.700 -0.079 0.000 0.895 162 I N 4.063 124.587 120.570 -0.077 0.000 2.575 162 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 162 I C 0.874 176.978 176.117 -0.021 0.000 1.085 162 I CA -0.097 61.170 61.300 -0.055 0.000 1.403 162 I CB 0.448 38.434 38.000 -0.024 0.000 1.409 162 I HN 0.429 nan 8.210 nan 0.000 0.557 163 M N 5.414 125.008 119.600 -0.009 0.000 2.311 163 M HA 0.260 4.740 4.480 -0.000 0.000 0.325 163 M C 0.047 176.360 176.300 0.021 0.000 1.061 163 M CA -0.603 54.702 55.300 0.009 0.000 0.957 163 M CB 1.616 34.225 32.600 0.015 0.000 1.646 163 M HN 0.499 nan 8.290 nan 0.000 0.434 164 E N 2.822 123.045 120.200 0.037 0.000 2.413 164 E HA -0.047 4.303 4.350 -0.000 0.000 0.263 164 E C 0.047 176.673 176.600 0.042 0.000 1.015 164 E CA 0.390 56.824 56.400 0.057 0.000 0.916 164 E CB 0.747 30.496 29.700 0.082 0.000 0.947 164 E HN 0.851 nan 8.360 nan 0.000 0.440 165 N N 2.540 121.244 118.700 0.007 0.000 2.060 165 N HA -0.221 4.518 4.740 -0.000 0.000 0.195 165 N C 1.341 176.730 175.510 -0.201 0.000 1.028 165 N CA 1.962 54.938 53.050 -0.124 0.000 0.861 165 N CB -0.363 37.988 38.487 -0.225 0.000 1.029 165 N HN 0.523 nan 8.380 nan 0.000 0.428 166 H N -0.503 118.584 119.070 0.030 0.000 2.395 166 H HA 0.099 4.654 4.556 -0.000 0.000 0.299 166 H C 1.730 177.081 175.328 0.039 0.000 1.070 166 H CA 0.708 56.776 56.048 0.033 0.000 1.356 166 H CB 0.012 29.791 29.762 0.027 0.000 1.401 166 H HN 0.158 nan 8.280 nan 0.000 0.524 167 I N -0.042 120.607 120.570 0.131 0.000 2.226 167 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 167 I C 2.650 178.811 176.117 0.075 0.000 1.100 167 I CA 0.899 62.252 61.300 0.088 0.000 1.374 167 I CB -1.062 36.978 38.000 0.068 0.000 1.057 167 I HN 0.436 nan 8.210 nan 0.000 0.413 168 c N 1.141 119.779 118.600 0.063 0.000 2.429 168 c HA -0.218 4.352 4.570 -0.000 0.000 0.277 168 c C 2.658 176.832 174.090 0.140 0.000 1.262 168 c CA 1.544 57.927 56.329 0.090 0.000 1.733 168 c CB -0.990 41.543 42.510 0.039 0.000 2.010 168 c HN 0.544 nan 8.230 nan 0.000 0.483 169 D N 0.350 120.790 120.400 0.068 0.000 2.104 169 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 169 D C 2.256 178.633 176.300 0.129 0.000 0.994 169 D CA 1.942 55.990 54.000 0.082 0.000 0.830 169 D CB -0.215 40.594 40.800 0.015 0.000 0.959 169 D HN 0.544 nan 8.370 nan 0.000 0.452 170 A N 0.446 123.328 122.820 0.103 0.000 1.902 170 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 170 A C 2.130 179.762 177.584 0.080 0.000 1.181 170 A CA 1.326 53.415 52.037 0.087 0.000 0.623 170 A CB -0.428 18.615 19.000 0.072 0.000 0.818 170 A HN 0.070 nan 8.150 nan 0.000 0.443 171 K N -1.035 119.415 120.400 0.084 0.000 2.032 171 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 171 K C 1.770 178.361 176.600 -0.016 0.000 1.048 171 K CA 1.568 57.870 56.287 0.025 0.000 0.927 171 K CB -0.633 31.875 32.500 0.014 0.000 0.712 171 K HN 0.635 nan 8.250 nan 0.000 0.441 172 Y N 1.164 121.474 120.300 0.018 0.000 2.159 172 Y HA -0.150 4.400 4.550 -0.000 0.000 0.263 172 Y C 0.929 176.853 175.900 0.040 0.000 1.082 172 Y CA 0.764 58.886 58.100 0.038 0.000 1.072 172 Y CB -0.467 38.034 38.460 0.068 0.000 1.003 172 Y HN -0.276 nan 8.280 nan 0.000 0.474 173 V N 2.048 121.980 119.914 0.030 0.000 3.790 173 V HA -0.309 3.811 4.120 -0.000 0.000 0.528 173 V C -0.129 175.983 176.094 0.030 0.000 0.682 173 V CA -0.064 62.251 62.300 0.025 0.000 2.075 173 V CB -0.553 31.282 31.823 0.019 0.000 2.474 173 V HN 0.325 nan 8.190 nan 0.000 0.516 174 R N 4.892 125.407 120.500 0.024 0.000 2.298 174 R HA 0.424 4.763 4.340 -0.000 0.000 0.310 174 R C 0.918 177.224 176.300 0.010 0.000 1.068 174 R CA -0.251 55.861 56.100 0.020 0.000 0.957 174 R CB 0.844 31.152 30.300 0.013 0.000 1.003 174 R HN 0.717 nan 8.270 nan 0.000 0.454 175 I N 2.109 122.691 120.570 0.021 0.000 2.947 175 I HA 0.025 4.195 4.170 -0.000 0.000 0.263 175 I C 0.640 176.764 176.117 0.013 0.000 1.130 175 I CA 0.399 61.712 61.300 0.022 0.000 1.448 175 I CB 0.240 38.287 38.000 0.079 0.000 1.222 175 I HN 0.347 nan 8.210 nan 0.000 0.453 176 I N 2.526 123.086 120.570 -0.016 0.000 2.325 176 I HA 0.243 4.412 4.170 -0.000 0.000 0.291 176 I C 0.335 176.410 176.117 -0.069 0.000 1.019 176 I CA 0.087 61.357 61.300 -0.049 0.000 1.302 176 I CB 0.593 38.527 38.000 -0.110 0.000 1.401 176 I HN 0.118 nan 8.210 nan 0.000 0.485 177 R N 3.626 124.091 120.500 -0.059 0.000 2.608 177 R HA 0.272 4.612 4.340 -0.000 0.000 0.255 177 R C 0.731 176.959 176.300 -0.120 0.000 1.086 177 R CA -0.675 55.373 56.100 -0.086 0.000 1.125 177 R CB 0.854 31.100 30.300 -0.090 0.000 1.193 177 R HN 0.404 nan 8.270 nan 0.000 0.553 178 D N 0.703 121.031 120.400 -0.120 0.000 2.263 178 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 178 D C 0.714 176.873 176.300 -0.234 0.000 0.971 178 D CA 1.289 55.233 54.000 -0.093 0.000 0.867 178 D CB -0.052 40.774 40.800 0.043 0.000 0.929 178 D HN 0.554 nan 8.370 nan 0.000 0.492 179 D N -0.629 119.445 120.400 -0.543 0.000 2.336 179 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 179 D C 0.445 176.623 176.300 -0.204 0.000 1.120 179 D CA -0.015 53.532 54.000 -0.755 0.000 0.839 179 D CB -0.043 40.023 40.800 -1.223 0.000 0.932 179 D HN 0.158 nan 8.370 nan 0.000 0.509 180 M N 0.287 119.820 119.600 -0.112 0.000 2.716 180 M HA 0.533 5.013 4.480 -0.000 0.000 0.307 180 M C -1.018 175.276 176.300 -0.010 0.000 1.223 180 M CA -1.089 54.197 55.300 -0.024 0.000 0.871 180 M CB 3.325 35.913 32.600 -0.019 0.000 1.739 180 M HN -0.072 nan 8.290 nan 0.000 0.475 181 L N 0.318 121.551 121.223 0.017 0.000 2.445 181 L HA 0.696 5.035 4.340 -0.000 0.000 0.262 181 L C -1.870 175.021 176.870 0.036 0.000 0.974 181 L CA -0.422 54.429 54.840 0.018 0.000 0.822 181 L CB 1.915 43.983 42.059 0.014 0.000 1.339 181 L HN 0.841 nan 8.230 nan 0.000 0.409 182 c N 3.780 122.381 118.600 0.001 0.000 2.382 182 c HA 1.005 5.574 4.570 -0.000 0.000 0.327 182 c C 0.179 174.270 174.090 0.002 0.000 1.250 182 c CA -0.363 55.976 56.329 0.017 0.000 1.707 182 c CB 0.570 43.072 42.510 -0.013 0.000 2.272 182 c HN 0.926 nan 8.230 nan 0.000 0.506 183 A N 2.117 124.970 122.820 0.053 0.000 2.589 183 A HA 0.965 5.284 4.320 -0.000 0.000 0.296 183 A C -0.430 177.181 177.584 0.046 0.000 1.062 183 A CA 0.385 52.405 52.037 -0.029 0.000 0.686 183 A CB 1.107 19.965 19.000 -0.237 0.000 1.282 183 A HN 2.525 nan 8.150 nan 0.000 0.404 184 G N 1.022 109.813 108.800 -0.015 0.000 2.459 184 G HA2 0.483 4.442 3.960 -0.000 0.000 0.685 184 G HA3 0.483 4.442 3.960 -0.000 0.000 0.685 184 G C -1.069 173.820 174.900 -0.018 0.000 1.303 184 G CA 0.066 45.160 45.100 -0.010 0.000 0.907 184 G HN 2.338 nan 8.290 nan 0.000 0.632 185 N N -2.572 116.114 118.700 -0.024 0.000 3.479 185 N HA 0.674 5.414 4.740 -0.000 0.000 0.336 185 N C 1.181 176.677 175.510 -0.024 0.000 1.623 185 N CA 0.347 53.382 53.050 -0.026 0.000 0.759 185 N CB 0.407 38.876 38.487 -0.030 0.000 2.016 185 N HN 1.224 nan 8.380 nan 0.000 0.637 186 S N -1.904 113.782 115.700 -0.024 0.000 2.607 186 S HA 0.007 4.476 4.470 -0.000 0.000 0.224 186 S C 0.604 175.196 174.600 -0.013 0.000 0.969 186 S CA 0.466 58.654 58.200 -0.020 0.000 0.927 186 S CB -0.594 62.593 63.200 -0.022 0.000 0.772 186 S HN 0.596 nan 8.310 nan 0.000 0.533 187 Q N 0.171 119.962 119.800 -0.015 0.000 2.431 187 Q HA 0.322 4.662 4.340 -0.000 0.000 0.244 187 Q C 0.103 176.097 176.000 -0.010 0.000 0.880 187 Q CA 0.150 55.947 55.803 -0.010 0.000 0.954 187 Q CB 0.625 29.357 28.738 -0.011 0.000 1.105 187 Q HN 0.386 nan 8.270 nan 0.000 0.558 188 R N 0.711 121.200 120.500 -0.019 0.000 2.532 188 R HA 0.495 4.834 4.340 -0.000 0.000 0.297 188 R C -1.563 174.725 176.300 -0.019 0.000 0.984 188 R CA -0.416 55.669 56.100 -0.024 0.000 0.884 188 R CB 1.771 32.042 30.300 -0.049 0.000 1.182 188 R HN -0.077 nan 8.270 nan 0.000 0.442 189 D N 0.302 120.699 120.400 -0.006 0.000 2.764 189 D HA 0.164 4.804 4.640 -0.000 0.000 0.293 189 D C -0.898 175.414 176.300 0.022 0.000 1.287 189 D CA -0.256 53.752 54.000 0.013 0.000 0.768 189 D CB 1.692 42.496 40.800 0.007 0.000 1.288 189 D HN 0.411 nan 8.370 nan 0.000 0.426 190 S N -0.530 115.191 115.700 0.035 0.000 2.713 190 S HA 0.835 5.305 4.470 -0.000 0.000 0.277 190 S C 0.032 174.637 174.600 0.007 0.000 1.168 190 S CA -0.464 57.749 58.200 0.022 0.000 0.994 190 S CB 1.623 64.836 63.200 0.022 0.000 1.054 190 S HN 0.748 nan 8.310 nan 0.000 0.555 191 c N -0.947 117.667 118.600 0.023 0.000 3.276 191 c HA 0.531 5.101 4.570 -0.000 0.000 0.370 191 c C -1.387 172.745 174.090 0.069 0.000 1.624 191 c CA -0.459 55.894 56.329 0.040 0.000 1.179 191 c CB 0.643 43.185 42.510 0.053 0.000 1.909 191 c HN 0.996 nan 8.230 nan 0.000 0.434 192 Q N 0.513 120.364 119.800 0.085 0.000 2.349 192 Q HA 0.420 4.760 4.340 -0.000 0.000 0.287 192 Q C 1.051 177.137 176.000 0.145 0.000 1.044 192 Q CA 2.211 58.082 55.803 0.113 0.000 0.918 192 Q CB 0.182 28.984 28.738 0.106 0.000 1.242 192 Q HN 1.613 nan 8.270 nan 0.000 0.405 193 G N 2.152 111.056 108.800 0.173 0.000 2.241 193 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 193 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 193 G C 0.472 175.535 174.900 0.272 0.000 0.998 193 G CA 0.251 45.496 45.100 0.240 0.000 0.621 193 G HN 0.642 nan 8.290 nan 0.000 0.519 194 D N 0.856 121.359 120.400 0.171 0.000 2.360 194 D HA 0.240 4.880 4.640 -0.000 0.000 0.210 194 D C 1.281 177.628 176.300 0.078 0.000 1.047 194 D CA 0.545 54.621 54.000 0.128 0.000 0.854 194 D CB 0.268 41.108 40.800 0.066 0.000 0.936 194 D HN 0.337 nan 8.370 nan 0.000 0.514 195 S N -0.489 115.260 115.700 0.081 0.000 2.558 195 S HA 0.282 4.752 4.470 -0.000 0.000 0.291 195 S C 1.573 176.144 174.600 -0.049 0.000 1.306 195 S CA 0.931 59.159 58.200 0.047 0.000 1.056 195 S CB 0.903 64.192 63.200 0.149 0.000 0.836 195 S HN 0.483 nan 8.310 nan 0.000 0.504 196 G N 2.106 110.860 108.800 -0.076 0.000 2.253 196 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 196 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 196 G C 0.463 175.354 174.900 -0.014 0.000 0.998 196 G CA 0.088 45.135 45.100 -0.088 0.000 0.621 196 G HN 1.131 nan 8.290 nan 0.000 0.524 197 G N 0.865 109.676 108.800 0.018 0.000 2.616 197 G HA2 0.602 4.562 3.960 -0.000 0.000 0.268 197 G HA3 0.602 4.562 3.960 -0.000 0.000 0.268 197 G C -2.012 172.921 174.900 0.056 0.000 1.213 197 G CA -0.213 44.914 45.100 0.045 0.000 0.926 197 G HN 0.391 nan 8.290 nan 0.000 0.523 198 P HA 0.323 nan 4.420 nan 0.000 0.286 198 P C -1.094 176.186 177.300 -0.032 0.000 1.261 198 P CA -0.613 62.495 63.100 0.014 0.000 0.821 198 P CB 2.027 33.735 31.700 0.014 0.000 1.013 199 L N 4.988 126.161 121.223 -0.084 0.000 2.298 199 L HA 0.465 4.804 4.340 -0.000 0.000 0.284 199 L C -0.711 176.038 176.870 -0.202 0.000 1.013 199 L CA -0.757 53.948 54.840 -0.224 0.000 0.824 199 L CB 1.131 42.858 42.059 -0.553 0.000 1.221 199 L HN 0.234 nan 8.230 nan 0.000 0.418 200 V N 1.952 121.819 119.914 -0.078 0.000 2.680 200 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 200 V C -0.406 175.908 176.094 0.365 0.000 1.052 200 V CA -0.637 61.712 62.300 0.080 0.000 0.908 200 V CB 1.231 33.136 31.823 0.137 0.000 1.001 200 V HN 0.854 nan 8.190 nan 0.000 0.431 201 c N 3.342 122.165 118.600 0.371 0.000 2.507 201 c HA 0.609 5.179 4.570 -0.000 0.000 0.319 201 c C 0.067 174.371 174.090 0.356 0.000 1.208 201 c CA -0.798 55.782 56.329 0.418 0.000 1.619 201 c CB 1.468 44.135 42.510 0.261 0.000 2.230 201 c HN 1.058 nan 8.230 nan 0.000 0.492 202 K N 1.942 122.367 120.400 0.042 0.000 2.250 202 K HA 0.480 4.799 4.320 -0.000 0.000 0.285 202 K C -1.069 175.462 176.600 -0.116 0.000 1.097 202 K CA -0.049 55.978 56.287 -0.434 0.000 0.913 202 K CB 0.272 32.340 32.500 -0.719 0.000 1.179 202 K HN 0.588 nan 8.250 nan 0.000 0.462 203 V N 5.736 125.618 119.914 -0.053 0.000 2.311 203 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 203 V C -0.082 175.980 176.094 -0.054 0.000 1.022 203 V CA -0.826 61.467 62.300 -0.011 0.000 0.830 203 V CB 0.540 32.382 31.823 0.032 0.000 1.012 203 V HN 1.016 nan 8.190 nan 0.000 0.452 204 N N 4.631 123.296 118.700 -0.058 0.000 2.669 204 N HA -0.263 4.476 4.740 -0.000 0.000 0.266 204 N C 1.198 176.667 175.510 -0.067 0.000 1.024 204 N CA 0.387 53.404 53.050 -0.055 0.000 0.766 204 N CB -0.649 37.814 38.487 -0.040 0.000 0.898 204 N HN 1.275 nan 8.380 nan 0.000 0.548 205 G N -1.394 107.341 108.800 -0.108 0.000 2.253 205 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.251 205 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.251 205 G C 0.177 174.992 174.900 -0.142 0.000 0.998 205 G CA 0.701 45.732 45.100 -0.116 0.000 0.621 205 G HN 0.477 nan 8.290 nan 0.000 0.524 206 T N 0.225 114.702 114.554 -0.127 0.000 2.856 206 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 206 T C -0.558 174.099 174.700 -0.071 0.000 1.008 206 T CA -0.411 61.651 62.100 -0.063 0.000 0.997 206 T CB 1.356 70.241 68.868 0.028 0.000 0.992 206 T HN 0.305 nan 8.240 nan 0.000 0.454 207 W N 2.918 124.297 121.300 0.131 0.000 2.287 207 W HA 0.588 5.248 4.660 -0.000 0.000 0.313 207 W C -0.332 176.204 176.519 0.029 0.000 1.267 207 W CA -0.686 56.736 57.345 0.127 0.000 1.201 207 W CB 0.476 30.051 29.460 0.192 0.000 1.196 207 W HN 0.247 nan 8.180 nan 0.000 0.536 208 L N 2.688 124.101 121.223 0.316 0.000 2.408 208 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 208 L C -0.132 176.788 176.870 0.084 0.000 0.986 208 L CA -1.263 53.699 54.840 0.204 0.000 0.820 208 L CB 2.044 44.314 42.059 0.351 0.000 1.303 208 L HN 0.340 nan 8.230 nan 0.000 0.411 209 Q N 1.477 121.252 119.800 -0.041 0.000 2.323 209 Q HA 0.301 4.640 4.340 -0.000 0.000 0.257 209 Q C 0.474 176.370 176.000 -0.174 0.000 1.022 209 Q CA 0.045 55.761 55.803 -0.144 0.000 0.919 209 Q CB 1.598 30.240 28.738 -0.161 0.000 1.220 209 Q HN 0.839 nan 8.270 nan 0.000 0.427 210 A N 3.562 126.106 122.820 -0.460 0.000 1.935 210 A HA 0.316 4.636 4.320 -0.000 0.000 0.214 210 A C 0.793 178.162 177.584 -0.358 0.000 1.178 210 A CA 1.104 52.629 52.037 -0.852 0.000 0.640 210 A CB 0.190 18.227 19.000 -1.605 0.000 0.825 210 A HN 0.757 nan 8.150 nan 0.000 0.447 211 G N -2.366 106.287 108.800 -0.245 0.000 2.687 211 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 211 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 211 G C -1.746 173.205 174.900 0.086 0.000 1.420 211 G CA -0.241 44.836 45.100 -0.038 0.000 0.796 211 G HN 0.346 nan 8.290 nan 0.000 0.485 212 V N 0.561 120.590 119.914 0.190 0.000 2.444 212 V HA 0.367 4.486 4.120 -0.000 0.000 0.294 212 V C 0.309 176.488 176.094 0.143 0.000 1.022 212 V CA -0.739 61.647 62.300 0.143 0.000 0.850 212 V CB 1.536 33.398 31.823 0.065 0.000 0.992 212 V HN 0.636 nan 8.190 nan 0.000 0.426 213 V N 4.046 124.008 119.914 0.081 0.000 2.539 213 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 213 V C 1.143 177.165 176.094 -0.119 0.000 1.019 213 V CA 1.393 63.565 62.300 -0.214 0.000 1.160 213 V CB 0.792 32.554 31.823 -0.102 0.000 0.901 213 V HN 1.089 nan 8.190 nan 0.000 0.481 214 S N 4.871 120.450 115.700 -0.202 0.000 3.249 214 S HA 0.346 4.816 4.470 -0.000 0.000 0.237 214 S C -0.036 174.690 174.600 0.210 0.000 1.007 214 S CA 0.140 58.407 58.200 0.112 0.000 0.811 214 S CB 0.527 63.829 63.200 0.171 0.000 0.832 214 S HN 0.900 nan 8.310 nan 0.000 0.573 215 W N -0.189 121.005 121.300 -0.176 0.000 2.826 215 W HA 0.603 5.263 4.660 -0.000 0.000 0.410 215 W C -0.595 175.847 176.519 -0.128 0.000 1.128 215 W CA -0.415 56.840 57.345 -0.150 0.000 1.176 215 W CB 0.274 29.640 29.460 -0.157 0.000 1.475 215 W HN 0.611 nan 8.180 nan 0.000 0.588 216 G N 0.177 109.086 108.800 0.182 0.000 2.338 216 G HA2 0.341 4.301 3.960 -0.000 0.000 0.295 216 G HA3 0.341 4.301 3.960 -0.000 0.000 0.295 216 G C -2.144 172.944 174.900 0.312 0.000 1.461 216 G CA -0.817 44.299 45.100 0.027 0.000 0.817 216 G HN 0.768 nan 8.290 nan 0.000 0.556 220 c N 0.421 119.035 118.600 0.023 0.000 3.114 220 c HA 0.793 5.363 4.570 -0.000 0.000 0.215 220 c C -0.117 173.977 174.090 0.007 0.000 1.759 220 c CA -0.267 56.072 56.329 0.016 0.000 1.455 220 c CB -1.109 41.417 42.510 0.026 0.000 2.528 220 c HN 0.794 nan 8.230 nan 0.000 0.511 221 Q N 0.912 120.697 119.800 -0.024 0.000 2.844 221 Q HA 0.167 4.507 4.340 -0.000 0.000 0.230 221 Q C -3.067 172.897 176.000 -0.060 0.000 1.005 221 Q CA -0.689 55.092 55.803 -0.037 0.000 1.020 221 Q CB 1.497 30.212 28.738 -0.039 0.000 1.920 221 Q HN 0.067 nan 8.270 nan 0.000 0.488 222 P HA 0.034 nan 4.420 nan 0.000 0.261 222 P C -0.842 176.398 177.300 -0.100 0.000 1.173 222 P CA 1.054 64.117 63.100 -0.062 0.000 0.760 222 P CB 0.172 31.844 31.700 -0.046 0.000 0.783 223 N N 0.456 119.094 118.700 -0.103 0.000 2.753 223 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 223 N C -0.434 174.904 175.510 -0.287 0.000 1.097 223 N CA 0.367 53.329 53.050 -0.146 0.000 0.786 223 N CB -0.694 37.714 38.487 -0.132 0.000 1.137 223 N HN 0.374 nan 8.380 nan 0.000 0.566 224 R N -0.132 120.207 120.500 -0.268 0.000 2.629 224 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 224 R C -2.593 173.651 176.300 -0.094 0.000 1.637 224 R CA -1.326 54.516 56.100 -0.431 0.000 1.663 224 R CB 0.609 30.686 30.300 -0.373 0.000 1.228 224 R HN 0.185 nan 8.270 nan 0.000 0.632 225 P HA 0.021 nan 4.420 nan 0.000 0.270 225 P C 0.481 177.799 177.300 0.031 0.000 1.223 225 P CA -0.047 63.083 63.100 0.048 0.000 0.785 225 P CB 0.855 32.590 31.700 0.057 0.000 0.923 226 G N 1.689 110.487 108.800 -0.004 0.000 2.441 226 G HA2 0.377 4.336 3.960 -0.000 0.000 0.243 226 G HA3 0.377 4.336 3.960 -0.000 0.000 0.243 226 G C -0.245 174.510 174.900 -0.242 0.000 1.281 226 G CA -0.380 44.639 45.100 -0.136 0.000 0.854 226 G HN 0.365 nan 8.290 nan 0.000 0.560 227 I N 1.456 121.629 120.570 -0.662 0.000 2.404 227 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 227 I C -0.885 174.830 176.117 -0.671 0.000 0.992 227 I CA -1.202 59.660 61.300 -0.731 0.000 1.149 227 I CB 1.117 38.178 38.000 -1.566 0.000 1.315 227 I HN 0.340 nan 8.210 nan 0.000 0.446 228 Y N 2.608 122.765 120.300 -0.239 0.000 2.524 228 Y HA 0.404 4.954 4.550 -0.000 0.000 0.344 228 Y C 0.818 176.690 175.900 -0.047 0.000 1.012 228 Y CA -0.917 57.115 58.100 -0.113 0.000 1.068 228 Y CB 1.594 39.989 38.460 -0.109 0.000 1.249 228 Y HN 0.409 nan 8.280 nan 0.000 0.468 229 T N 3.052 117.688 114.554 0.136 0.000 2.870 229 T HA 0.156 4.506 4.350 -0.000 0.000 0.300 229 T C 0.145 174.943 174.700 0.164 0.000 0.989 229 T CA -0.490 61.692 62.100 0.137 0.000 1.139 229 T CB 0.067 68.994 68.868 0.098 0.000 0.920 229 T HN 0.411 nan 8.240 nan 0.000 0.537 230 R N 3.775 124.368 120.500 0.156 0.000 2.248 230 R HA 0.217 4.557 4.340 -0.000 0.000 0.337 230 R C 1.022 177.459 176.300 0.228 0.000 1.085 230 R CA -0.304 55.886 56.100 0.149 0.000 0.934 230 R CB 0.045 30.412 30.300 0.112 0.000 1.034 230 R HN 0.516 nan 8.270 nan 0.000 0.465 231 V N 3.426 123.457 119.914 0.195 0.000 2.282 231 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 231 V C 2.395 178.624 176.094 0.225 0.000 1.057 231 V CA 2.544 64.977 62.300 0.221 0.000 1.032 231 V CB -0.706 31.203 31.823 0.143 0.000 0.645 231 V HN 0.985 nan 8.190 nan 0.000 0.447 232 T N -2.129 112.553 114.554 0.213 0.000 2.803 232 T HA -0.336 4.014 4.350 -0.000 0.000 0.269 232 T C 1.815 176.571 174.700 0.094 0.000 1.052 232 T CA 2.008 64.204 62.100 0.160 0.000 1.136 232 T CB -0.715 68.247 68.868 0.158 0.000 0.864 232 T HN 0.513 nan 8.240 nan 0.000 0.467 233 Y N 1.355 121.615 120.300 -0.067 0.000 2.274 233 Y HA -0.061 4.488 4.550 -0.000 0.000 0.290 233 Y C 1.084 176.708 175.900 -0.459 0.000 1.145 233 Y CA 0.919 58.840 58.100 -0.300 0.000 1.203 233 Y CB -0.182 37.994 38.460 -0.473 0.000 0.984 233 Y HN 0.293 nan 8.280 nan 0.000 0.533 234 Y N -0.977 119.473 120.300 0.251 0.000 2.681 234 Y HA 0.184 4.734 4.550 -0.000 0.000 0.267 234 Y C 1.403 177.433 175.900 0.216 0.000 1.166 234 Y CA -0.463 57.795 58.100 0.263 0.000 1.209 234 Y CB -0.307 38.328 38.460 0.292 0.000 1.161 234 Y HN 0.034 nan 8.280 nan 0.000 0.534 235 L N -0.374 120.942 121.223 0.155 0.000 2.042 235 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 235 L C 1.688 178.557 176.870 -0.003 0.000 1.076 235 L CA 1.454 56.293 54.840 -0.002 0.000 0.749 235 L CB -0.171 41.909 42.059 0.036 0.000 0.893 235 L HN 0.188 nan 8.230 nan 0.000 0.432 236 D N -1.041 119.434 120.400 0.124 0.000 2.144 236 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 236 D C 1.706 178.122 176.300 0.193 0.000 0.984 236 D CA 1.061 55.153 54.000 0.153 0.000 0.834 236 D CB -0.256 40.611 40.800 0.110 0.000 0.955 236 D HN 0.432 nan 8.370 nan 0.000 0.465 237 W N 1.577 122.953 121.300 0.128 0.000 2.355 237 W HA -0.081 4.579 4.660 -0.000 0.000 0.309 237 W C 2.073 178.695 176.519 0.171 0.000 1.206 237 W CA 1.060 58.513 57.345 0.180 0.000 1.284 237 W CB -0.425 29.252 29.460 0.361 0.000 1.145 237 W HN -0.145 nan 8.180 nan 0.000 0.502 238 I N -0.377 120.276 120.570 0.139 0.000 2.179 238 I HA -0.354 3.815 4.170 -0.000 0.000 0.242 238 I C 2.036 177.978 176.117 -0.291 0.000 1.088 238 I CA 1.867 63.060 61.300 -0.179 0.000 1.357 238 I CB -0.855 37.078 38.000 -0.112 0.000 1.051 238 I HN 0.030 nan 8.210 nan 0.000 0.409 239 H N -1.798 117.212 119.070 -0.099 0.000 2.559 239 H HA -0.164 4.391 4.556 -0.000 0.000 0.273 239 H C 1.886 177.061 175.328 -0.255 0.000 1.000 239 H CA 0.483 56.436 56.048 -0.159 0.000 1.195 239 H CB -0.007 29.713 29.762 -0.069 0.000 1.368 239 H HN 0.358 nan 8.280 nan 0.000 0.592 240 H N -0.818 118.045 119.070 -0.344 0.000 2.502 240 H HA -0.084 4.472 4.556 -0.000 0.000 0.283 240 H C 0.803 175.626 175.328 -0.843 0.000 1.015 240 H CA 1.308 57.006 56.048 -0.584 0.000 1.298 240 H CB 0.278 29.582 29.762 -0.764 0.000 1.411 240 H HN 0.352 nan 8.280 nan 0.000 0.556 241 Y N -1.667 118.311 120.300 -0.537 0.000 2.609 241 Y HA 0.246 4.796 4.550 -0.000 0.000 0.281 241 Y C 0.607 175.922 175.900 -0.976 0.000 1.132 241 Y CA -0.057 57.608 58.100 -0.726 0.000 1.264 241 Y CB 0.557 38.479 38.460 -0.897 0.000 1.325 241 Y HN -0.140 nan 8.280 nan 0.000 0.514 242 V N 3.821 123.236 119.914 -0.831 0.000 2.406 242 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 242 V C -2.153 173.696 176.094 -0.408 0.000 1.043 242 V CA -2.112 59.626 62.300 -0.938 0.000 0.915 242 V CB 0.632 32.014 31.823 -0.734 0.000 0.988 242 V HN -0.031 nan 8.190 nan 0.000 0.466 243 P HA 0.158 nan 4.420 nan 0.000 0.271 243 P C -0.126 177.181 177.300 0.011 0.000 1.233 243 P CA -0.405 62.628 63.100 -0.111 0.000 0.789 243 P CB 0.511 32.205 31.700 -0.011 0.000 0.951 244 K N 0.000 120.399 120.400 -0.001 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 244 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543