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 3ggw_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 I N 1.177 121.719 120.570 -0.046 0.000 2.598 2 I HA 0.085 4.247 4.170 -0.013 0.000 0.284 2 I C 0.187 176.318 176.117 0.024 0.000 1.140 2 I CA -0.049 61.207 61.300 -0.074 0.000 1.420 2 I CB 0.524 38.341 38.000 -0.305 0.000 1.387 2 I HN 0.058 nan 8.210 nan 0.000 0.553 3 V N 7.994 127.926 119.914 0.030 0.000 2.383 3 V HA 0.269 4.381 4.120 -0.013 0.000 0.275 3 V C 0.335 176.480 176.094 0.085 0.000 1.036 3 V CA -0.505 61.832 62.300 0.061 0.000 0.889 3 V CB 1.141 32.992 31.823 0.047 0.000 0.985 3 V HN 0.545 nan 8.190 nan 0.000 0.459 4 M N 4.151 123.820 119.600 0.114 0.000 2.088 4 M HA 0.372 4.844 4.480 -0.013 0.000 0.346 4 M C -0.099 176.280 176.300 0.132 0.000 1.111 4 M CA -0.091 55.291 55.300 0.137 0.000 1.017 4 M CB 1.027 33.716 32.600 0.149 0.000 1.568 4 M HN 0.485 nan 8.290 nan 0.000 0.445 5 T N 4.409 119.036 114.554 0.122 0.000 2.756 5 T HA 0.530 4.872 4.350 -0.013 0.000 0.290 5 T C -0.003 174.772 174.700 0.126 0.000 0.985 5 T CA -0.546 61.618 62.100 0.106 0.000 0.955 5 T CB 1.203 70.116 68.868 0.075 0.000 0.930 5 T HN 0.510 nan 8.240 nan 0.000 0.451 6 Q N 1.294 121.168 119.800 0.123 0.000 2.394 6 Q HA 0.692 5.024 4.340 -0.013 0.000 0.273 6 Q C -0.610 175.438 176.000 0.079 0.000 1.089 6 Q CA -1.083 54.797 55.803 0.128 0.000 0.812 6 Q CB 2.514 31.343 28.738 0.153 0.000 1.353 6 Q HN 0.779 nan 8.270 nan 0.000 0.438 7 A N 0.909 123.774 122.820 0.074 0.000 2.407 7 A HA 0.445 4.757 4.320 -0.013 0.000 0.248 7 A C 0.930 178.502 177.584 -0.020 0.000 1.082 7 A CA 0.539 52.604 52.037 0.047 0.000 0.785 7 A CB 0.392 19.435 19.000 0.073 0.000 1.020 7 A HN 0.938 nan 8.150 nan 0.000 0.489 8 A N 1.757 124.520 122.820 -0.094 0.000 1.969 8 A HA 0.306 4.618 4.320 -0.013 0.000 0.218 8 A C 0.333 177.521 177.584 -0.659 0.000 1.169 8 A CA 0.968 52.771 52.037 -0.390 0.000 0.635 8 A CB -0.294 18.406 19.000 -0.499 0.000 0.810 8 A HN 0.695 nan 8.150 nan 0.000 0.445 9 F N -1.048 118.926 119.950 0.040 0.000 2.577 9 F HA 0.485 5.005 4.527 -0.012 0.000 0.318 9 F C 0.664 176.488 175.800 0.039 0.000 1.065 9 F CA -0.608 57.418 58.000 0.042 0.000 0.929 9 F CB 1.662 40.681 39.000 0.033 0.000 1.237 9 F HN 0.018 nan 8.300 nan 0.000 0.468 10 S N 1.366 117.210 115.700 0.238 0.000 2.617 10 S HA 0.375 4.837 4.470 -0.013 0.000 0.269 10 S C -0.272 174.408 174.600 0.133 0.000 1.292 10 S CA -1.054 57.226 58.200 0.135 0.000 1.010 10 S CB 0.539 63.791 63.200 0.087 0.000 0.944 10 S HN 0.552 nan 8.310 nan 0.000 0.536 11 N N 2.404 121.151 118.700 0.080 0.000 2.454 11 N HA 0.225 4.957 4.740 -0.013 0.000 0.254 11 N C -2.654 172.898 175.510 0.070 0.000 1.228 11 N CA -0.973 52.114 53.050 0.062 0.000 0.900 11 N CB -0.304 38.205 38.487 0.038 0.000 1.089 11 N HN 0.484 nan 8.380 nan 0.000 0.449 12 P HA -0.025 nan 4.420 nan 0.000 0.262 12 P C -0.513 176.829 177.300 0.069 0.000 1.182 12 P CA 0.219 63.385 63.100 0.110 0.000 0.761 12 P CB 0.507 32.302 31.700 0.158 0.000 0.795 13 V N 4.453 124.398 119.914 0.052 0.000 2.398 13 V HA 0.202 4.314 4.120 -0.013 0.000 0.286 13 V C 0.520 176.613 176.094 -0.000 0.000 1.026 13 V CA -0.382 61.925 62.300 0.012 0.000 0.868 13 V CB 1.495 33.311 31.823 -0.012 0.000 0.982 13 V HN 0.470 nan 8.190 nan 0.000 0.443 14 T N 6.303 120.850 114.554 -0.011 0.000 2.916 14 T HA 0.295 4.637 4.350 -0.013 0.000 0.303 14 T C 0.310 174.989 174.700 -0.036 0.000 1.025 14 T CA -0.131 61.955 62.100 -0.024 0.000 1.142 14 T CB 0.199 69.055 68.868 -0.020 0.000 0.947 14 T HN 0.360 nan 8.240 nan 0.000 0.544 15 L N 2.650 123.847 121.223 -0.043 0.000 2.514 15 L HA 0.236 4.568 4.340 -0.013 0.000 0.280 15 L C 1.730 178.574 176.870 -0.044 0.000 1.223 15 L CA 0.631 55.444 54.840 -0.045 0.000 0.864 15 L CB -0.111 41.921 42.059 -0.046 0.000 1.118 15 L HN 1.076 nan 8.230 nan 0.000 0.494 16 G N 1.210 109.980 108.800 -0.050 0.000 2.205 16 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.261 16 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.261 16 G C 0.364 175.229 174.900 -0.059 0.000 0.980 16 G CA 0.456 45.525 45.100 -0.052 0.000 0.632 16 G HN 0.805 nan 8.290 nan 0.000 0.533 17 T N -1.589 112.929 114.554 -0.060 0.000 2.884 17 T HA 0.707 5.049 4.350 -0.013 0.000 0.277 17 T C 0.369 175.017 174.700 -0.087 0.000 0.976 17 T CA 0.448 62.511 62.100 -0.063 0.000 0.956 17 T CB 1.817 70.656 68.868 -0.048 0.000 1.113 17 T HN 0.488 nan 8.240 nan 0.000 0.554 18 S N 0.636 116.282 115.700 -0.089 0.000 2.480 18 S HA 0.672 5.134 4.470 -0.013 0.000 0.286 18 S C 0.023 174.552 174.600 -0.119 0.000 1.180 18 S CA -0.791 57.337 58.200 -0.120 0.000 1.075 18 S CB 0.787 63.921 63.200 -0.109 0.000 0.996 18 S HN 1.038 nan 8.310 nan 0.000 0.487 19 A N 2.645 125.368 122.820 -0.161 0.000 2.312 19 A HA 0.774 5.086 4.320 -0.013 0.000 0.328 19 A C 0.043 177.515 177.584 -0.187 0.000 1.158 19 A CA -0.734 51.208 52.037 -0.159 0.000 0.821 19 A CB 0.680 19.567 19.000 -0.188 0.000 1.170 19 A HN 0.846 nan 8.150 nan 0.000 0.490 20 S N 0.959 116.569 115.700 -0.150 0.000 2.521 20 S HA 0.783 5.245 4.470 -0.013 0.000 0.295 20 S C -0.767 173.744 174.600 -0.149 0.000 1.098 20 S CA -0.493 57.614 58.200 -0.154 0.000 0.999 20 S CB 1.007 64.154 63.200 -0.090 0.000 1.034 20 S HN 0.534 nan 8.310 nan 0.000 0.483 21 I N 2.238 122.684 120.570 -0.207 0.000 2.436 21 I HA 0.362 4.524 4.170 -0.013 0.000 0.289 21 I C -0.247 175.879 176.117 0.015 0.000 1.010 21 I CA -0.466 60.747 61.300 -0.145 0.000 1.098 21 I CB 2.231 40.059 38.000 -0.287 0.000 1.266 21 I HN 0.612 nan 8.210 nan 0.000 0.434 22 S N 4.448 120.242 115.700 0.157 0.000 2.578 22 S HA 0.519 4.981 4.470 -0.013 0.000 0.283 22 S C -0.810 174.042 174.600 0.419 0.000 1.195 22 S CA -0.512 57.850 58.200 0.270 0.000 1.050 22 S CB 1.737 65.025 63.200 0.147 0.000 1.012 22 S HN 0.723 nan 8.310 nan 0.000 0.511 23 c N 3.560 122.441 118.600 0.468 0.000 2.783 23 c HA 0.694 5.256 4.570 -0.013 0.000 0.312 23 c C -1.161 173.068 174.090 0.231 0.000 1.182 23 c CA -0.655 55.897 56.329 0.371 0.000 1.432 23 c CB 0.814 43.516 42.510 0.319 0.000 1.933 23 c HN 1.003 nan 8.230 nan 0.000 0.473 24 R N 2.774 123.352 120.500 0.130 0.000 2.686 24 R HA 0.698 5.030 4.340 -0.013 0.000 0.286 24 R C -0.684 175.671 176.300 0.092 0.000 0.969 24 R CA -0.263 55.819 56.100 -0.029 0.000 0.898 24 R CB 2.310 32.578 30.300 -0.053 0.000 1.183 24 R HN 0.884 nan 8.270 nan 0.000 0.456 25 S N -0.510 115.234 115.700 0.074 0.000 2.537 25 S HA 0.148 4.610 4.470 -0.013 0.000 0.301 25 S C 0.871 175.497 174.600 0.043 0.000 1.092 25 S CA -0.733 57.551 58.200 0.140 0.000 1.048 25 S CB 1.866 65.232 63.200 0.276 0.000 1.053 25 S HN 0.670 nan 8.310 nan 0.000 0.501 26 S N 0.837 116.557 115.700 0.033 0.000 2.555 26 S HA -0.005 4.457 4.470 -0.013 0.000 0.230 26 S C 1.137 175.734 174.600 -0.004 0.000 0.978 26 S CA 0.657 58.862 58.200 0.008 0.000 0.934 26 S CB -0.720 62.484 63.200 0.005 0.000 0.766 26 S HN 1.222 nan 8.310 nan 0.000 0.533 27 S N 0.261 115.995 115.700 0.057 0.000 2.560 27 S HA 0.074 4.536 4.470 -0.013 0.000 0.281 27 S C 0.823 175.447 174.600 0.040 0.000 1.075 27 S CA 0.207 58.430 58.200 0.038 0.000 1.295 27 S CB -0.288 62.927 63.200 0.024 0.000 1.156 27 S HN 0.507 nan 8.310 nan 0.000 0.627 28 D N 2.011 122.447 120.400 0.061 0.000 2.363 28 D HA 0.293 4.925 4.640 -0.013 0.000 0.226 28 D C 1.546 177.859 176.300 0.022 0.000 1.020 28 D CA 0.977 55.007 54.000 0.049 0.000 0.892 28 D CB -0.604 40.242 40.800 0.077 0.000 0.900 28 D HN 0.783 nan 8.370 nan 0.000 0.531 29 G N 0.026 108.839 108.800 0.020 0.000 2.175 29 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.244 29 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.244 29 G C 0.145 175.010 174.900 -0.058 0.000 0.982 29 G CA 0.118 45.212 45.100 -0.010 0.000 0.641 29 G HN 0.427 nan 8.290 nan 0.000 0.527 30 I N 1.908 122.420 120.570 -0.097 0.000 2.396 30 I HA 0.394 4.556 4.170 -0.013 0.000 0.292 30 I C 0.289 176.264 176.117 -0.235 0.000 0.999 30 I CA -0.346 60.757 61.300 -0.328 0.000 1.310 30 I CB 1.613 39.169 38.000 -0.740 0.000 1.404 30 I HN -0.008 nan 8.210 nan 0.000 0.496 31 T N 5.671 120.068 114.554 -0.262 0.000 2.743 31 T HA 0.283 4.625 4.350 -0.013 0.000 0.292 31 T C -0.327 174.241 174.700 -0.219 0.000 0.972 31 T CA -0.176 61.863 62.100 -0.103 0.000 0.967 31 T CB 0.014 68.866 68.868 -0.026 0.000 0.926 31 T HN 0.214 nan 8.240 nan 0.000 0.459 32 Y N 3.756 124.044 120.300 -0.020 0.000 2.826 32 Y HA 0.327 4.869 4.550 -0.014 0.000 0.371 32 Y C 0.244 176.197 175.900 0.089 0.000 1.252 32 Y CA -0.703 57.456 58.100 0.099 0.000 1.813 32 Y CB 0.080 38.654 38.460 0.190 0.000 1.913 32 Y HN 0.339 nan 8.280 nan 0.000 0.447 33 L N 2.269 123.410 121.223 -0.136 0.000 2.341 33 L HA 0.514 4.846 4.340 -0.013 0.000 0.278 33 L C -1.737 174.880 176.870 -0.422 0.000 1.005 33 L CA -0.758 53.873 54.840 -0.349 0.000 0.818 33 L CB 1.078 42.624 42.059 -0.855 0.000 1.259 33 L HN 0.224 nan 8.230 nan 0.000 0.418 34 Y N 2.903 122.985 120.300 -0.363 0.000 2.499 34 Y HA 0.439 4.982 4.550 -0.011 0.000 0.347 34 Y C -0.907 174.734 175.900 -0.433 0.000 0.987 34 Y CA -0.536 57.389 58.100 -0.291 0.000 1.044 34 Y CB 1.814 40.181 38.460 -0.155 0.000 1.245 34 Y HN 0.533 nan 8.280 nan 0.000 0.461 35 W N 2.350 123.584 121.300 -0.110 0.000 2.632 35 W HA 0.652 5.303 4.660 -0.014 0.000 0.328 35 W C -1.409 174.924 176.519 -0.311 0.000 1.044 35 W CA -0.720 56.589 57.345 -0.060 0.000 1.225 35 W CB 1.201 30.671 29.460 0.016 0.000 1.396 35 W HN 0.353 nan 8.180 nan 0.000 0.499 36 Y N 2.659 123.205 120.300 0.410 0.000 2.536 36 Y HA 0.650 5.193 4.550 -0.011 0.000 0.347 36 Y C -0.574 175.390 175.900 0.106 0.000 1.000 36 Y CA -1.427 56.781 58.100 0.181 0.000 1.051 36 Y CB 1.719 40.270 38.460 0.152 0.000 1.259 36 Y HN 0.167 nan 8.280 nan 0.000 0.468 37 L N 2.491 123.656 121.223 -0.096 0.000 2.362 37 L HA 0.553 4.885 4.340 -0.013 0.000 0.275 37 L C -1.113 175.635 176.870 -0.202 0.000 0.998 37 L CA -0.688 53.944 54.840 -0.347 0.000 0.820 37 L CB 2.031 43.709 42.059 -0.634 0.000 1.270 37 L HN 0.748 nan 8.230 nan 0.000 0.415 38 Q N 4.078 123.847 119.800 -0.052 0.000 2.357 38 Q HA 0.431 4.763 4.340 -0.013 0.000 0.266 38 Q C -1.133 174.867 176.000 -0.001 0.000 1.021 38 Q CA -0.584 55.242 55.803 0.038 0.000 0.784 38 Q CB 1.107 29.925 28.738 0.132 0.000 1.243 38 Q HN 0.651 nan 8.270 nan 0.000 0.465 39 K N 3.888 124.308 120.400 0.033 0.000 2.154 39 K HA 0.335 4.647 4.320 -0.013 0.000 0.264 39 K C -2.401 174.223 176.600 0.040 0.000 1.008 39 K CA -1.825 54.482 56.287 0.033 0.000 0.937 39 K CB 0.445 32.980 32.500 0.059 0.000 1.002 39 K HN 0.439 nan 8.250 nan 0.000 0.469 40 P HA -0.084 nan 4.420 nan 0.000 0.260 40 P C 0.416 177.734 177.300 0.031 0.000 1.185 40 P CA 1.039 64.163 63.100 0.040 0.000 0.763 40 P CB 0.276 32.001 31.700 0.041 0.000 0.776 41 G N 1.860 110.677 108.800 0.028 0.000 2.168 41 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.263 41 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.263 41 G C 0.123 175.031 174.900 0.013 0.000 0.977 41 G CA -0.120 44.990 45.100 0.018 0.000 0.659 41 G HN 0.564 nan 8.290 nan 0.000 0.533 42 Q N -0.083 119.730 119.800 0.022 0.000 2.306 42 Q HA 0.623 4.955 4.340 -0.013 0.000 0.269 42 Q C 0.658 176.673 176.000 0.026 0.000 1.053 42 Q CA -0.113 55.705 55.803 0.025 0.000 0.879 42 Q CB 1.556 30.321 28.738 0.045 0.000 1.344 42 Q HN 0.573 nan 8.270 nan 0.000 0.464 43 S N 0.782 116.498 115.700 0.027 0.000 2.576 43 S HA 0.348 4.810 4.470 -0.013 0.000 0.276 43 S C -2.406 172.237 174.600 0.072 0.000 1.339 43 S CA -1.188 57.024 58.200 0.020 0.000 1.039 43 S CB 0.328 63.535 63.200 0.012 0.000 0.902 43 S HN 0.257 nan 8.310 nan 0.000 0.516 44 P HA 0.184 nan 4.420 nan 0.000 0.267 44 P C -0.463 176.933 177.300 0.160 0.000 1.200 44 P CA 0.179 63.297 63.100 0.029 0.000 0.772 44 P CB 0.175 31.788 31.700 -0.145 0.000 0.855 45 H N 0.567 119.727 119.070 0.150 0.000 2.961 45 H HA 0.432 4.979 4.556 -0.015 0.000 0.371 45 H C -1.258 174.231 175.328 0.267 0.000 1.190 45 H CA -1.326 54.829 56.048 0.179 0.000 1.138 45 H CB 0.712 30.514 29.762 0.066 0.000 1.816 45 H HN 0.206 nan 8.280 nan 0.000 0.551 46 L N 2.229 123.624 121.223 0.287 0.000 2.410 46 L HA 0.118 4.450 4.340 -0.013 0.000 0.273 46 L C 0.137 176.999 176.870 -0.014 0.000 1.152 46 L CA 0.088 54.935 54.840 0.012 0.000 0.855 46 L CB 0.064 42.161 42.059 0.063 0.000 1.129 46 L HN 0.762 nan 8.230 nan 0.000 0.463 47 L N 4.895 126.048 121.223 -0.117 0.000 2.349 47 L HA 0.302 4.635 4.340 -0.013 0.000 0.200 47 L C -0.095 176.766 176.870 -0.014 0.000 1.064 47 L CA 0.134 54.919 54.840 -0.091 0.000 0.821 47 L CB 0.236 42.224 42.059 -0.118 0.000 1.027 47 L HN 0.451 nan 8.230 nan 0.000 0.476 48 I N -0.464 120.126 120.570 0.033 0.000 2.619 48 I HA 0.257 4.419 4.170 -0.013 0.000 0.292 48 I C -1.142 174.948 176.117 -0.045 0.000 1.100 48 I CA -0.623 60.695 61.300 0.030 0.000 1.043 48 I CB 1.813 39.922 38.000 0.182 0.000 1.239 48 I HN 0.005 nan 8.210 nan 0.000 0.420 49 Y N 2.086 122.229 120.300 -0.262 0.000 2.524 49 Y HA 0.577 5.120 4.550 -0.012 0.000 0.344 49 Y C 0.324 175.886 175.900 -0.563 0.000 1.012 49 Y CA -1.178 56.540 58.100 -0.637 0.000 1.068 49 Y CB 0.848 39.005 38.460 -0.506 0.000 1.249 49 Y HN 0.706 nan 8.280 nan 0.000 0.468 50 H N 2.997 121.574 119.070 -0.822 0.000 2.756 50 H HA -0.237 4.312 4.556 -0.013 0.000 0.315 50 H C 0.629 175.675 175.328 -0.470 0.000 1.210 50 H CA 0.426 56.107 56.048 -0.611 0.000 1.150 50 H CB -0.700 28.802 29.762 -0.434 0.000 1.463 50 H HN 0.896 nan 8.280 nan 0.000 0.427 51 L N -0.921 120.111 121.223 -0.319 0.000 3.417 51 L HA -0.399 3.933 4.340 -0.013 0.000 0.368 51 L C 1.413 178.237 176.870 -0.076 0.000 0.810 51 L CA 2.887 57.623 54.840 -0.173 0.000 3.108 51 L CB -1.566 40.428 42.059 -0.108 0.000 0.687 51 L HN 0.573 nan 8.230 nan 0.000 0.756 52 S N -2.211 113.397 115.700 -0.152 0.000 2.817 52 S HA 0.417 4.879 4.470 -0.013 0.000 0.262 52 S C 0.247 174.728 174.600 -0.198 0.000 1.051 52 S CA -0.183 57.952 58.200 -0.108 0.000 1.185 52 S CB -0.126 63.034 63.200 -0.067 0.000 1.152 52 S HN 0.515 nan 8.310 nan 0.000 0.653 53 N N 2.117 120.566 118.700 -0.419 0.000 2.438 53 N HA 0.385 5.117 4.740 -0.013 0.000 0.282 53 N C -1.218 174.014 175.510 -0.463 0.000 1.037 53 N CA -0.467 52.232 53.050 -0.585 0.000 0.942 53 N CB 1.859 39.646 38.487 -1.168 0.000 1.136 53 N HN 0.206 nan 8.380 nan 0.000 0.481 54 L N 2.245 123.361 121.223 -0.178 0.000 2.410 54 L HA 0.269 4.601 4.340 -0.013 0.000 0.273 54 L C 0.403 177.337 176.870 0.107 0.000 1.152 54 L CA -0.022 54.805 54.840 -0.021 0.000 0.855 54 L CB 0.376 42.447 42.059 0.020 0.000 1.129 54 L HN 0.602 nan 8.230 nan 0.000 0.463 55 A N 3.564 126.461 122.820 0.128 0.000 2.287 55 A HA 0.511 4.823 4.320 -0.013 0.000 0.273 55 A C 0.421 178.060 177.584 0.092 0.000 1.091 55 A CA -0.424 51.716 52.037 0.171 0.000 0.817 55 A CB 0.170 19.248 19.000 0.131 0.000 1.069 55 A HN 0.746 nan 8.150 nan 0.000 0.492 56 S N -0.507 115.233 115.700 0.068 0.000 2.552 56 S HA 0.387 4.849 4.470 -0.013 0.000 0.289 56 S C 1.409 176.026 174.600 0.029 0.000 1.304 56 S CA 1.185 59.408 58.200 0.039 0.000 1.063 56 S CB 0.286 63.497 63.200 0.018 0.000 0.848 56 S HN 2.208 nan 8.310 nan 0.000 0.499 57 G N 1.721 110.532 108.800 0.018 0.000 2.162 57 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.260 57 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.260 57 G C -0.015 174.886 174.900 0.002 0.000 0.976 57 G CA 0.162 45.263 45.100 0.002 0.000 0.655 57 G HN 0.753 nan 8.290 nan 0.000 0.533 58 V N 2.605 122.526 119.914 0.012 0.000 2.417 58 V HA 0.564 4.676 4.120 -0.013 0.000 0.291 58 V C -1.363 174.777 176.094 0.076 0.000 1.024 58 V CA -1.559 60.733 62.300 -0.013 0.000 0.861 58 V CB 1.844 33.611 31.823 -0.092 0.000 0.985 58 V HN 0.223 nan 8.190 nan 0.000 0.436 59 P HA 0.194 nan 4.420 nan 0.000 0.274 59 P C -0.048 177.388 177.300 0.227 0.000 1.231 59 P CA -0.262 62.949 63.100 0.185 0.000 0.790 59 P CB 0.834 32.655 31.700 0.201 0.000 0.951 60 D N 1.489 121.965 120.400 0.128 0.000 2.392 60 D HA -0.167 4.465 4.640 -0.013 0.000 0.228 60 D C 1.330 177.670 176.300 0.067 0.000 1.003 60 D CA 0.576 54.634 54.000 0.096 0.000 0.917 60 D CB -0.484 40.346 40.800 0.050 0.000 0.890 60 D HN 0.467 nan 8.370 nan 0.000 0.532 61 R N -0.511 120.020 120.500 0.051 0.000 2.280 61 R HA 0.032 4.364 4.340 -0.013 0.000 0.207 61 R C -0.162 176.016 176.300 -0.203 0.000 1.043 61 R CA 0.110 56.155 56.100 -0.092 0.000 1.006 61 R CB -0.585 29.615 30.300 -0.165 0.000 0.885 61 R HN 0.059 nan 8.270 nan 0.000 0.467 62 F N 2.070 121.998 119.950 -0.036 0.000 2.404 62 F HA 0.294 4.814 4.527 -0.011 0.000 0.345 62 F C 0.600 176.357 175.800 -0.070 0.000 1.110 62 F CA -0.249 57.713 58.000 -0.064 0.000 1.130 62 F CB 1.588 40.567 39.000 -0.035 0.000 1.129 62 F HN 0.082 nan 8.300 nan 0.000 0.500 63 S N 1.156 116.883 115.700 0.045 0.000 2.638 63 S HA 0.837 5.300 4.470 -0.013 0.000 0.274 63 S C -0.932 173.650 174.600 -0.030 0.000 1.157 63 S CA -0.838 57.367 58.200 0.007 0.000 0.826 63 S CB 1.943 65.133 63.200 -0.017 0.000 1.139 63 S HN 0.624 nan 8.310 nan 0.000 0.474 64 S N 0.114 115.816 115.700 0.004 0.000 2.550 64 S HA 0.876 5.338 4.470 -0.013 0.000 0.270 64 S C -1.243 173.413 174.600 0.093 0.000 1.145 64 S CA -0.004 58.231 58.200 0.058 0.000 0.852 64 S CB 1.289 64.594 63.200 0.175 0.000 1.119 64 S HN 1.910 nan 8.310 nan 0.000 0.465 65 S N 1.369 117.160 115.700 0.151 0.000 2.625 65 S HA 1.010 5.472 4.470 -0.013 0.000 0.271 65 S C -0.150 174.584 174.600 0.223 0.000 1.161 65 S CA -0.284 57.998 58.200 0.136 0.000 0.820 65 S CB 1.054 64.299 63.200 0.076 0.000 1.137 65 S HN 1.871 nan 8.310 nan 0.000 0.470 66 G N 0.326 109.242 108.800 0.193 0.000 2.328 66 G HA2 0.522 4.474 3.960 -0.013 0.000 0.295 66 G HA3 0.522 4.474 3.960 -0.013 0.000 0.295 66 G C -0.450 174.543 174.900 0.155 0.000 1.413 66 G CA -0.074 45.159 45.100 0.222 0.000 0.817 66 G HN 1.512 nan 8.290 nan 0.000 0.546 67 S N -0.988 114.751 115.700 0.065 0.000 2.477 67 S HA 0.587 5.049 4.470 -0.013 0.000 0.261 67 S C 1.878 176.552 174.600 0.123 0.000 1.197 67 S CA 0.774 58.997 58.200 0.038 0.000 1.015 67 S CB 0.637 63.813 63.200 -0.041 0.000 1.077 67 S HN 1.900 nan 8.310 nan 0.000 0.505 68 G N -0.399 108.449 108.800 0.080 0.000 2.572 68 G HA2 0.126 4.079 3.960 -0.013 0.000 0.216 68 G HA3 0.126 4.079 3.960 -0.013 0.000 0.216 68 G C 1.121 176.120 174.900 0.165 0.000 1.133 68 G CA 0.964 46.164 45.100 0.166 0.000 0.791 68 G HN 0.980 nan 8.290 nan 0.000 0.538 69 T N -4.489 109.958 114.554 -0.178 0.000 3.016 69 T HA 0.220 4.562 4.350 -0.013 0.000 0.271 69 T C -0.271 173.858 174.700 -0.951 0.000 0.968 69 T CA -0.009 61.852 62.100 -0.397 0.000 0.891 69 T CB 0.937 69.703 68.868 -0.171 0.000 1.149 69 T HN -0.001 nan 8.240 nan 0.000 0.524 70 D N 0.566 120.302 120.400 -1.106 0.000 2.575 70 D HA 0.480 5.112 4.640 -0.013 0.000 0.250 70 D C -1.673 174.258 176.300 -0.614 0.000 1.279 70 D CA -0.578 52.969 54.000 -0.756 0.000 0.925 70 D CB 1.016 41.635 40.800 -0.302 0.000 1.261 70 D HN 0.167 nan 8.370 nan 0.000 0.567 71 F N 0.852 120.881 119.950 0.132 0.000 2.551 71 F HA 0.533 5.053 4.527 -0.012 0.000 0.316 71 F C 0.480 176.480 175.800 0.333 0.000 1.089 71 F CA -0.789 57.343 58.000 0.220 0.000 0.915 71 F CB 2.370 41.496 39.000 0.210 0.000 1.186 71 F HN -0.087 nan 8.300 nan 0.000 0.456 72 T N 3.643 118.474 114.554 0.462 0.000 2.881 72 T HA 0.449 4.791 4.350 -0.013 0.000 0.291 72 T C -1.141 173.608 174.700 0.081 0.000 0.990 72 T CA -0.423 61.830 62.100 0.256 0.000 0.976 72 T CB 1.397 70.327 68.868 0.104 0.000 0.970 72 T HN 0.488 nan 8.240 nan 0.000 0.438 73 L N 3.716 124.751 121.223 -0.314 0.000 2.305 73 L HA 0.602 4.934 4.340 -0.013 0.000 0.281 73 L C 0.208 176.842 176.870 -0.393 0.000 1.085 73 L CA -0.202 54.237 54.840 -0.668 0.000 0.813 73 L CB 0.539 41.693 42.059 -1.510 0.000 1.157 73 L HN 0.574 nan 8.230 nan 0.000 0.436 74 R N 5.726 126.064 120.500 -0.270 0.000 2.437 74 R HA 0.606 4.938 4.340 -0.013 0.000 0.310 74 R C -1.396 174.733 176.300 -0.284 0.000 0.955 74 R CA -0.558 55.404 56.100 -0.229 0.000 0.851 74 R CB 0.853 31.066 30.300 -0.146 0.000 1.161 74 R HN 0.767 nan 8.270 nan 0.000 0.446 75 I N 4.441 124.798 120.570 -0.355 0.000 2.359 75 I HA 0.190 4.352 4.170 -0.013 0.000 0.284 75 I C 0.221 176.113 176.117 -0.374 0.000 1.018 75 I CA -0.643 60.346 61.300 -0.517 0.000 1.173 75 I CB 1.591 39.241 38.000 -0.583 0.000 1.326 75 I HN 0.640 nan 8.210 nan 0.000 0.462 76 S N 5.233 120.728 115.700 -0.342 0.000 2.632 76 S HA 0.479 4.941 4.470 -0.013 0.000 0.271 76 S C 0.513 174.984 174.600 -0.215 0.000 1.260 76 S CA -0.631 57.435 58.200 -0.223 0.000 1.010 76 S CB 0.867 63.970 63.200 -0.162 0.000 0.965 76 S HN 0.733 nan 8.310 nan 0.000 0.534 77 R N -0.122 120.291 120.500 -0.145 0.000 3.188 77 R HA -0.105 4.227 4.340 -0.013 0.000 0.247 77 R C -0.511 175.715 176.300 -0.123 0.000 0.918 77 R CA 0.380 56.412 56.100 -0.112 0.000 0.629 77 R CB -2.496 27.750 30.300 -0.089 0.000 1.087 77 R HN 0.507 nan 8.270 nan 0.000 0.462 78 V N 1.299 121.136 119.914 -0.128 0.000 2.694 78 V HA -0.079 4.033 4.120 -0.013 0.000 0.306 78 V C 1.156 177.213 176.094 -0.063 0.000 1.054 78 V CA 0.871 63.104 62.300 -0.112 0.000 1.161 78 V CB 0.805 32.567 31.823 -0.102 0.000 0.916 78 V HN 0.340 nan 8.190 nan 0.000 0.490 79 E N 2.508 122.687 120.200 -0.035 0.000 2.281 79 E HA 0.609 4.951 4.350 -0.013 0.000 0.262 79 E C 0.903 177.507 176.600 0.005 0.000 0.933 79 E CA -0.291 56.102 56.400 -0.011 0.000 0.809 79 E CB 1.647 31.353 29.700 0.010 0.000 1.242 79 E HN 0.622 nan 8.360 nan 0.000 0.418 80 A N 1.305 124.123 122.820 -0.004 0.000 1.940 80 A HA -0.243 4.069 4.320 -0.013 0.000 0.219 80 A C 1.909 179.504 177.584 0.018 0.000 1.176 80 A CA 2.063 54.096 52.037 -0.008 0.000 0.631 80 A CB -0.465 18.519 19.000 -0.027 0.000 0.814 80 A HN 0.660 nan 8.150 nan 0.000 0.446 81 E N 0.488 120.708 120.200 0.032 0.000 2.515 81 E HA -0.118 4.224 4.350 -0.013 0.000 0.201 81 E C 0.544 177.208 176.600 0.106 0.000 1.071 81 E CA 0.935 57.368 56.400 0.056 0.000 0.880 81 E CB -0.291 29.440 29.700 0.052 0.000 0.828 81 E HN 0.511 nan 8.360 nan 0.000 0.540 82 D N 0.032 120.510 120.400 0.130 0.000 2.349 82 D HA -0.031 4.601 4.640 -0.013 0.000 0.224 82 D C 0.227 176.680 176.300 0.255 0.000 1.029 82 D CA 0.455 54.594 54.000 0.233 0.000 0.879 82 D CB 0.030 40.950 40.800 0.201 0.000 0.906 82 D HN 0.202 nan 8.370 nan 0.000 0.528 83 V N -1.214 118.793 119.914 0.156 0.000 2.763 83 V HA 0.586 4.698 4.120 -0.013 0.000 0.306 83 V C 0.781 176.951 176.094 0.126 0.000 1.059 83 V CA 0.131 62.522 62.300 0.152 0.000 1.138 83 V CB 0.706 32.581 31.823 0.086 0.000 0.940 83 V HN 0.224 nan 8.190 nan 0.000 0.489 84 G N 3.275 112.150 108.800 0.124 0.000 2.343 84 G HA2 0.358 4.310 3.960 -0.013 0.000 0.289 84 G HA3 0.358 4.310 3.960 -0.013 0.000 0.289 84 G C -1.482 173.400 174.900 -0.028 0.000 1.295 84 G CA -0.722 44.378 45.100 -0.000 0.000 0.869 84 G HN 0.905 nan 8.290 nan 0.000 0.522 85 I N 0.606 121.079 120.570 -0.162 0.000 2.362 85 I HA 0.413 4.575 4.170 -0.013 0.000 0.289 85 I C -1.079 174.800 176.117 -0.396 0.000 0.994 85 I CA -0.695 60.474 61.300 -0.219 0.000 1.158 85 I CB 1.637 39.492 38.000 -0.242 0.000 1.315 85 I HN 0.387 nan 8.210 nan 0.000 0.451 86 Y N 5.756 125.948 120.300 -0.179 0.000 2.331 86 Y HA 0.454 4.997 4.550 -0.011 0.000 0.338 86 Y C -0.662 175.259 175.900 0.036 0.000 0.976 86 Y CA -0.446 57.667 58.100 0.023 0.000 1.137 86 Y CB 0.991 39.479 38.460 0.046 0.000 1.172 86 Y HN 0.344 nan 8.280 nan 0.000 0.478 87 Y N 1.998 122.578 120.300 0.467 0.000 2.393 87 Y HA 0.510 5.054 4.550 -0.010 0.000 0.341 87 Y C 0.244 176.411 175.900 0.445 0.000 0.988 87 Y CA -1.365 56.985 58.100 0.417 0.000 1.078 87 Y CB 1.202 39.841 38.460 0.298 0.000 1.203 87 Y HN 0.693 nan 8.280 nan 0.000 0.453 88 c N 0.855 119.633 118.600 0.297 0.000 2.364 88 c HA 1.000 5.562 4.570 -0.013 0.000 0.356 88 c C 0.076 174.205 174.090 0.065 0.000 1.201 88 c CA -0.700 55.506 56.329 -0.204 0.000 2.227 88 c CB 0.202 42.327 42.510 -0.641 0.000 2.387 88 c HN 1.011 nan 8.230 nan 0.000 0.546 89 A N 1.677 124.457 122.820 -0.067 0.000 2.547 89 A HA 0.737 5.049 4.320 -0.013 0.000 0.297 89 A C -0.542 176.957 177.584 -0.142 0.000 1.056 89 A CA -0.500 51.439 52.037 -0.163 0.000 0.688 89 A CB 0.853 19.778 19.000 -0.125 0.000 1.282 89 A HN 1.277 nan 8.150 nan 0.000 0.400 90 H N 0.656 119.615 119.070 -0.185 0.000 2.508 90 H HA 0.521 5.070 4.556 -0.012 0.000 0.344 90 H C -0.960 174.314 175.328 -0.091 0.000 1.192 90 H CA -0.457 55.548 56.048 -0.072 0.000 1.290 90 H CB 1.744 31.470 29.762 -0.061 0.000 1.571 90 H HN 0.687 nan 8.280 nan 0.000 0.555 91 N N 1.896 120.712 118.700 0.194 0.000 2.672 91 N HA 0.150 4.883 4.740 -0.013 0.000 0.295 91 N C -0.011 175.561 175.510 0.103 0.000 1.924 91 N CA -0.093 53.008 53.050 0.084 0.000 0.851 91 N CB 0.655 39.186 38.487 0.073 0.000 1.281 91 N HN 0.486 nan 8.380 nan 0.000 0.494 92 V N -1.978 118.065 119.914 0.215 0.000 3.502 92 V HA 0.408 4.520 4.120 -0.013 0.000 0.288 92 V C 0.001 176.081 176.094 -0.022 0.000 1.461 92 V CA 0.144 62.438 62.300 -0.009 0.000 1.029 92 V CB -0.078 31.731 31.823 -0.024 0.000 0.843 92 V HN 0.437 nan 8.190 nan 0.000 0.438 93 E N 0.207 120.451 120.200 0.073 0.000 2.432 93 E HA 0.528 4.870 4.350 -0.013 0.000 0.279 93 E C -1.723 174.932 176.600 0.090 0.000 1.099 93 E CA -1.131 55.287 56.400 0.030 0.000 0.859 93 E CB 1.285 30.971 29.700 -0.025 0.000 1.402 93 E HN 0.184 nan 8.360 nan 0.000 0.451 94 L N 1.251 122.493 121.223 0.032 0.000 2.322 94 L HA 0.574 4.907 4.340 -0.013 0.000 0.279 94 L C -1.942 174.947 176.870 0.030 0.000 1.036 94 L CA -2.000 52.855 54.840 0.026 0.000 0.807 94 L CB 1.029 43.086 42.059 -0.003 0.000 1.226 94 L HN 0.529 nan 8.230 nan 0.000 0.433 95 P HA 0.240 nan 4.420 nan 0.000 0.277 95 P C -1.019 176.303 177.300 0.036 0.000 1.240 95 P CA -0.642 62.475 63.100 0.028 0.000 0.798 95 P CB 0.742 32.460 31.700 0.030 0.000 0.979 96 R N 0.707 121.162 120.500 -0.076 0.000 2.442 96 R HA 0.388 4.720 4.340 -0.013 0.000 0.291 96 R C 0.590 176.706 176.300 -0.306 0.000 1.069 96 R CA 0.096 56.007 56.100 -0.316 0.000 1.022 96 R CB 0.195 30.301 30.300 -0.322 0.000 0.976 96 R HN 0.605 nan 8.270 nan 0.000 0.443 97 T N -0.546 113.704 114.554 -0.506 0.000 2.901 97 T HA 0.684 5.026 4.350 -0.013 0.000 0.293 97 T C -0.605 173.755 174.700 -0.567 0.000 1.084 97 T CA -0.801 61.137 62.100 -0.271 0.000 1.008 97 T CB 1.233 70.150 68.868 0.083 0.000 1.170 97 T HN 0.301 nan 8.240 nan 0.000 0.509 98 F N -0.438 119.511 119.950 -0.002 0.000 2.588 98 F HA 0.726 5.245 4.527 -0.014 0.000 0.314 98 F C 0.984 176.846 175.800 0.103 0.000 1.069 98 F CA -0.832 57.183 58.000 0.026 0.000 0.931 98 F CB 1.949 40.925 39.000 -0.040 0.000 1.260 98 F HN 1.031 nan 8.300 nan 0.000 0.465 99 G N -0.147 108.856 108.800 0.338 0.000 2.580 99 G HA2 0.412 4.364 3.960 -0.013 0.000 0.278 99 G HA3 0.412 4.364 3.960 -0.013 0.000 0.278 99 G C 0.847 175.952 174.900 0.342 0.000 1.212 99 G CA -0.242 45.024 45.100 0.277 0.000 0.939 99 G HN 0.940 nan 8.290 nan 0.000 0.513 100 G N -1.549 107.385 108.800 0.223 0.000 2.813 100 G HA2 0.479 4.431 3.960 -0.013 0.000 0.209 100 G HA3 0.479 4.431 3.960 -0.013 0.000 0.209 100 G C 0.939 175.918 174.900 0.133 0.000 1.150 100 G CA 0.888 46.098 45.100 0.183 0.000 0.785 100 G HN 1.960 nan 8.290 nan 0.000 0.535 101 G N -1.250 107.561 108.800 0.019 0.000 2.895 101 G HA2 0.086 4.038 3.960 -0.013 0.000 0.686 101 G HA3 0.086 4.038 3.960 -0.013 0.000 0.686 101 G C -0.507 174.259 174.900 -0.224 0.000 1.108 101 G CA -0.367 44.479 45.100 -0.424 0.000 0.761 101 G HN 0.538 nan 8.290 nan 0.000 0.611 102 T N 2.720 117.192 114.554 -0.137 0.000 2.770 102 T HA 0.501 4.843 4.350 -0.013 0.000 0.283 102 T C 0.449 175.143 174.700 -0.010 0.000 0.988 102 T CA -0.548 61.518 62.100 -0.057 0.000 0.957 102 T CB 1.577 70.479 68.868 0.057 0.000 0.930 102 T HN 0.699 nan 8.240 nan 0.000 0.443 103 K N 3.301 123.663 120.400 -0.064 0.000 2.297 103 K HA 0.341 4.653 4.320 -0.013 0.000 0.286 103 K C -0.438 176.278 176.600 0.193 0.000 1.053 103 K CA -0.746 55.584 56.287 0.072 0.000 0.940 103 K CB 0.420 32.960 32.500 0.067 0.000 1.019 103 K HN 0.347 nan 8.250 nan 0.000 0.475 104 L N 4.212 125.584 121.223 0.249 0.000 2.319 104 L HA 0.213 4.545 4.340 -0.013 0.000 0.280 104 L C -0.439 176.555 176.870 0.207 0.000 1.099 104 L CA 0.480 55.442 54.840 0.203 0.000 0.828 104 L CB 0.960 43.152 42.059 0.222 0.000 1.150 104 L HN 0.692 nan 8.230 nan 0.000 0.442 105 E N 4.907 125.223 120.200 0.194 0.000 2.179 105 E HA 0.371 4.713 4.350 -0.013 0.000 0.275 105 E C -1.081 175.612 176.600 0.154 0.000 0.945 105 E CA -0.895 55.633 56.400 0.213 0.000 0.792 105 E CB 1.128 30.982 29.700 0.256 0.000 1.125 105 E HN 0.500 nan 8.360 nan 0.000 0.397 106 I N 3.662 124.313 120.570 0.134 0.000 2.396 106 I HA 0.213 4.375 4.170 -0.013 0.000 0.292 106 I C 0.385 176.542 176.117 0.067 0.000 0.999 106 I CA -0.360 60.977 61.300 0.062 0.000 1.310 106 I CB 1.105 39.104 38.000 -0.002 0.000 1.404 106 I HN 0.523 nan 8.210 nan 0.000 0.496 107 K N 6.701 127.111 120.400 0.016 0.000 2.234 107 K HA 0.485 4.797 4.320 -0.013 0.000 0.282 107 K C -0.279 176.176 176.600 -0.241 0.000 1.039 107 K CA -0.423 55.843 56.287 -0.035 0.000 0.928 107 K CB 1.113 33.637 32.500 0.039 0.000 1.039 107 K HN 0.767 nan 8.250 nan 0.000 0.470 108 R N 1.586 121.739 120.500 -0.579 0.000 2.846 108 R HA 0.626 4.958 4.340 -0.013 0.000 0.263 108 R C -1.291 174.799 176.300 -0.350 0.000 1.080 108 R CA -1.103 54.718 56.100 -0.466 0.000 0.961 108 R CB 0.661 30.664 30.300 -0.496 0.000 1.231 108 R HN 0.453 nan 8.270 nan 0.000 0.465 109 A N 1.002 123.732 122.820 -0.151 0.000 2.445 109 A HA 0.203 4.515 4.320 -0.013 0.000 0.242 109 A C -0.591 177.063 177.584 0.116 0.000 1.075 109 A CA -0.214 51.824 52.037 0.002 0.000 0.777 109 A CB -0.138 18.868 19.000 0.010 0.000 1.013 109 A HN 0.662 nan 8.150 nan 0.000 0.493 110 D N 0.419 120.951 120.400 0.219 0.000 2.472 110 D HA 0.426 5.058 4.640 -0.013 0.000 0.237 110 D C 0.120 176.583 176.300 0.271 0.000 1.141 110 D CA 1.505 55.702 54.000 0.328 0.000 0.875 110 D CB 0.861 41.797 40.800 0.227 0.000 1.192 110 D HN 0.753 nan 8.370 nan 0.000 0.450 111 A N 1.059 124.094 122.820 0.359 0.000 2.408 111 A HA 0.669 4.981 4.320 -0.013 0.000 0.295 111 A C -0.417 177.334 177.584 0.279 0.000 1.040 111 A CA -0.698 51.500 52.037 0.269 0.000 0.707 111 A CB 1.401 20.543 19.000 0.236 0.000 1.235 111 A HN 0.545 nan 8.150 nan 0.000 0.418 112 A N 3.969 126.898 122.820 0.181 0.000 2.425 112 A HA 0.692 5.004 4.320 -0.013 0.000 0.249 112 A C -2.205 175.417 177.584 0.062 0.000 1.084 112 A CA -1.184 50.915 52.037 0.103 0.000 0.781 112 A CB -0.344 18.709 19.000 0.088 0.000 1.019 112 A HN 0.597 nan 8.150 nan 0.000 0.490 113 P HA 0.190 nan 4.420 nan 0.000 0.275 113 P C -0.467 176.868 177.300 0.059 0.000 1.228 113 P CA 0.011 63.144 63.100 0.055 0.000 0.786 113 P CB 0.603 32.230 31.700 -0.121 0.000 0.927 114 T N 2.035 116.653 114.554 0.106 0.000 2.729 114 T HA 0.277 4.619 4.350 -0.013 0.000 0.296 114 T C 0.196 174.956 174.700 0.100 0.000 0.928 114 T CA -0.238 61.913 62.100 0.086 0.000 1.045 114 T CB 0.080 69.002 68.868 0.091 0.000 0.902 114 T HN 0.094 nan 8.240 nan 0.000 0.500 115 V N 3.674 123.624 119.914 0.059 0.000 2.427 115 V HA 0.561 4.673 4.120 -0.013 0.000 0.286 115 V C 0.139 176.260 176.094 0.046 0.000 1.034 115 V CA -0.663 61.668 62.300 0.051 0.000 0.893 115 V CB 1.673 33.486 31.823 -0.017 0.000 0.982 115 V HN 0.899 nan 8.190 nan 0.000 0.452 116 S N 4.912 120.667 115.700 0.091 0.000 2.557 116 S HA 0.697 5.159 4.470 -0.013 0.000 0.291 116 S C -0.647 173.874 174.600 -0.132 0.000 1.116 116 S CA -0.394 57.805 58.200 -0.002 0.000 0.992 116 S CB 1.854 65.202 63.200 0.246 0.000 1.028 116 S HN 0.678 nan 8.310 nan 0.000 0.484 117 I N 2.710 123.033 120.570 -0.412 0.000 2.603 117 I HA 0.698 4.860 4.170 -0.013 0.000 0.300 117 I C -1.871 173.798 176.117 -0.748 0.000 1.017 117 I CA -1.084 60.028 61.300 -0.312 0.000 1.098 117 I CB 1.143 39.108 38.000 -0.058 0.000 1.279 117 I HN 0.580 nan 8.210 nan 0.000 0.437 118 F N 6.753 126.681 119.950 -0.035 0.000 2.561 118 F HA 0.529 5.049 4.527 -0.012 0.000 0.313 118 F C -2.301 173.315 175.800 -0.306 0.000 1.126 118 F CA -1.762 56.156 58.000 -0.136 0.000 0.918 118 F CB 1.735 40.672 39.000 -0.106 0.000 1.199 118 F HN 0.235 nan 8.300 nan 0.000 0.444 119 P HA 0.304 nan 4.420 nan 0.000 0.278 119 P C -2.753 174.293 177.300 -0.424 0.000 1.266 119 P CA -1.875 60.757 63.100 -0.779 0.000 0.807 119 P CB 0.248 31.040 31.700 -1.514 0.000 1.094 120 P HA 0.011 nan 4.420 nan 0.000 0.265 120 P C 0.282 177.446 177.300 -0.226 0.000 1.193 120 P CA 0.380 63.255 63.100 -0.375 0.000 0.765 120 P CB -0.046 31.304 31.700 -0.584 0.000 0.823 121 S N 1.097 116.698 115.700 -0.164 0.000 2.585 121 S HA 0.075 4.537 4.470 -0.013 0.000 0.273 121 S C 1.546 176.101 174.600 -0.074 0.000 1.339 121 S CA 0.131 58.273 58.200 -0.097 0.000 1.028 121 S CB 0.409 63.561 63.200 -0.080 0.000 0.906 121 S HN 0.509 nan 8.310 nan 0.000 0.528 122 S N 1.525 117.205 115.700 -0.034 0.000 2.383 122 S HA -0.236 4.226 4.470 -0.013 0.000 0.229 122 S C 1.388 175.971 174.600 -0.028 0.000 1.030 122 S CA 1.455 59.646 58.200 -0.016 0.000 1.002 122 S CB -0.892 62.309 63.200 0.002 0.000 0.829 122 S HN 0.813 nan 8.310 nan 0.000 0.467 123 E N 1.396 121.575 120.200 -0.035 0.000 2.058 123 E HA -0.180 4.162 4.350 -0.013 0.000 0.194 123 E C 2.303 178.874 176.600 -0.048 0.000 0.997 123 E CA 1.588 57.966 56.400 -0.036 0.000 0.801 123 E CB -0.362 29.315 29.700 -0.038 0.000 0.746 123 E HN 0.791 nan 8.360 nan 0.000 0.450 124 Q N 0.221 119.979 119.800 -0.070 0.000 2.079 124 Q HA -0.117 4.215 4.340 -0.013 0.000 0.200 124 Q C 2.087 178.037 176.000 -0.083 0.000 0.974 124 Q CA 0.906 56.657 55.803 -0.087 0.000 0.840 124 Q CB -0.046 28.616 28.738 -0.126 0.000 0.898 124 Q HN 0.299 nan 8.270 nan 0.000 0.430 125 L N 0.367 121.543 121.223 -0.079 0.000 2.187 125 L HA -0.186 4.147 4.340 -0.013 0.000 0.213 125 L C 2.315 179.168 176.870 -0.027 0.000 1.100 125 L CA 1.375 56.182 54.840 -0.055 0.000 0.765 125 L CB -0.583 41.463 42.059 -0.023 0.000 0.904 125 L HN 0.289 nan 8.230 nan 0.000 0.437 126 T N -0.886 113.654 114.554 -0.024 0.000 2.778 126 T HA -0.216 4.126 4.350 -0.013 0.000 0.269 126 T C 2.013 176.702 174.700 -0.019 0.000 1.050 126 T CA 1.682 63.772 62.100 -0.016 0.000 1.137 126 T CB -0.339 68.519 68.868 -0.016 0.000 0.860 126 T HN 0.590 nan 8.240 nan 0.000 0.468 127 S N 0.573 116.255 115.700 -0.031 0.000 2.515 127 S HA 0.240 4.702 4.470 -0.013 0.000 0.231 127 S C 1.985 176.569 174.600 -0.027 0.000 0.987 127 S CA 0.777 58.958 58.200 -0.031 0.000 0.936 127 S CB -0.587 62.587 63.200 -0.044 0.000 0.766 127 S HN 0.814 nan 8.310 nan 0.000 0.528 128 G N 0.035 108.821 108.800 -0.023 0.000 2.162 128 G HA2 -0.081 3.871 3.960 -0.013 0.000 0.260 128 G HA3 -0.081 3.871 3.960 -0.013 0.000 0.260 128 G C 0.297 175.182 174.900 -0.025 0.000 0.976 128 G CA -0.024 45.068 45.100 -0.013 0.000 0.655 128 G HN 1.193 nan 8.290 nan 0.000 0.533 129 G N -0.993 107.775 108.800 -0.054 0.000 2.473 129 G HA2 0.910 4.862 3.960 -0.013 0.000 0.321 129 G HA3 0.910 4.862 3.960 -0.013 0.000 0.321 129 G C -0.461 174.350 174.900 -0.149 0.000 1.200 129 G CA -0.026 45.023 45.100 -0.085 0.000 0.963 129 G HN 1.623 nan 8.290 nan 0.000 0.483 130 A N 0.455 123.145 122.820 -0.216 0.000 2.408 130 A HA 0.770 5.082 4.320 -0.013 0.000 0.295 130 A C -0.391 176.952 177.584 -0.402 0.000 1.040 130 A CA -0.505 51.292 52.037 -0.399 0.000 0.707 130 A CB 1.597 20.203 19.000 -0.658 0.000 1.235 130 A HN 0.796 nan 8.150 nan 0.000 0.418 131 S N 0.786 116.249 115.700 -0.394 0.000 2.473 131 S HA 0.629 5.091 4.470 -0.013 0.000 0.307 131 S C -0.389 173.969 174.600 -0.404 0.000 1.094 131 S CA -0.539 57.439 58.200 -0.369 0.000 1.070 131 S CB 1.612 64.651 63.200 -0.269 0.000 1.019 131 S HN 0.710 nan 8.310 nan 0.000 0.480 132 V N 3.316 122.962 119.914 -0.446 0.000 2.398 132 V HA 0.520 4.632 4.120 -0.013 0.000 0.286 132 V C -0.254 175.723 176.094 -0.196 0.000 1.026 132 V CA -0.681 61.421 62.300 -0.330 0.000 0.868 132 V CB 1.350 32.984 31.823 -0.315 0.000 0.982 132 V HN 0.661 nan 8.190 nan 0.000 0.443 133 V N 3.366 123.278 119.914 -0.004 0.000 2.513 133 V HA 0.465 4.577 4.120 -0.013 0.000 0.299 133 V C -0.238 175.938 176.094 0.137 0.000 1.035 133 V CA -0.378 61.918 62.300 -0.005 0.000 0.889 133 V CB 1.874 33.554 31.823 -0.238 0.000 0.988 133 V HN 0.997 nan 8.190 nan 0.000 0.440 134 c N 4.975 123.625 118.600 0.082 0.000 2.396 134 c HA 0.675 5.237 4.570 -0.013 0.000 0.321 134 c C -0.481 173.521 174.090 -0.148 0.000 1.233 134 c CA -0.818 55.503 56.329 -0.012 0.000 1.440 134 c CB 0.531 42.989 42.510 -0.087 0.000 2.110 134 c HN 0.687 nan 8.230 nan 0.000 0.473 135 F N 3.864 123.937 119.950 0.205 0.000 2.421 135 F HA 0.665 5.184 4.527 -0.013 0.000 0.337 135 F C 0.040 175.907 175.800 0.111 0.000 1.105 135 F CA -0.926 57.166 58.000 0.153 0.000 1.049 135 F CB 0.872 39.983 39.000 0.185 0.000 1.139 135 F HN 0.217 nan 8.300 nan 0.000 0.479 136 L N 4.505 125.913 121.223 0.309 0.000 2.417 136 L HA 0.414 4.746 4.340 -0.013 0.000 0.259 136 L C -0.736 176.375 176.870 0.400 0.000 1.023 136 L CA -0.308 54.671 54.840 0.232 0.000 0.901 136 L CB 0.504 42.615 42.059 0.085 0.000 1.227 136 L HN 0.438 nan 8.230 nan 0.000 0.454 137 N N 1.739 120.628 118.700 0.315 0.000 2.417 137 N HA 0.391 5.123 4.740 -0.013 0.000 0.300 137 N C -0.233 175.412 175.510 0.224 0.000 1.102 137 N CA -0.801 52.396 53.050 0.245 0.000 0.886 137 N CB 1.349 39.916 38.487 0.133 0.000 1.203 137 N HN 0.397 nan 8.380 nan 0.000 0.496 138 N N -0.331 118.421 118.700 0.086 0.000 2.746 138 N HA -0.203 4.529 4.740 -0.013 0.000 0.250 138 N C -1.287 174.301 175.510 0.129 0.000 1.055 138 N CA 0.563 53.633 53.050 0.034 0.000 0.699 138 N CB -1.594 36.917 38.487 0.041 0.000 0.919 138 N HN 0.486 nan 8.380 nan 0.000 0.548 139 F N -1.786 118.234 119.950 0.117 0.000 2.541 139 F HA 0.853 5.372 4.527 -0.013 0.000 0.331 139 F C -0.259 175.738 175.800 0.327 0.000 1.057 139 F CA -1.429 56.633 58.000 0.102 0.000 0.975 139 F CB 1.226 40.129 39.000 -0.162 0.000 1.246 139 F HN 0.021 nan 8.300 nan 0.000 0.484 140 Y N 1.914 122.507 120.300 0.488 0.000 2.480 140 Y HA 0.494 5.036 4.550 -0.014 0.000 0.329 140 Y C -2.931 173.274 175.900 0.509 0.000 1.127 140 Y CA -2.269 56.114 58.100 0.472 0.000 1.037 140 Y CB 2.397 41.023 38.460 0.277 0.000 1.320 140 Y HN 0.524 nan 8.280 nan 0.000 0.446 141 P HA 0.139 nan 4.420 nan 0.000 0.277 141 P C -0.329 176.878 177.300 -0.155 0.000 1.276 141 P CA -0.133 62.445 63.100 -0.870 0.000 0.788 141 P CB 0.976 32.296 31.700 -0.634 0.000 1.114 142 K N -0.560 119.549 120.400 -0.486 0.000 2.217 142 K HA -0.056 4.256 4.320 -0.013 0.000 0.202 142 K C -0.427 176.139 176.600 -0.057 0.000 1.051 142 K CA 0.897 56.854 56.287 -0.550 0.000 0.952 142 K CB -0.829 30.823 32.500 -1.413 0.000 0.736 142 K HN 0.286 nan 8.250 nan 0.000 0.453 143 D N 1.636 121.960 120.400 -0.127 0.000 2.401 143 D HA 0.246 4.878 4.640 -0.013 0.000 0.254 143 D C -0.541 175.777 176.300 0.030 0.000 1.192 143 D CA 0.361 54.304 54.000 -0.094 0.000 0.885 143 D CB 0.854 41.558 40.800 -0.161 0.000 1.147 143 D HN 0.244 nan 8.370 nan 0.000 0.478 144 I N 1.614 122.205 120.570 0.034 0.000 3.004 144 I HA 0.324 4.486 4.170 -0.013 0.000 0.305 144 I C -1.790 174.347 176.117 0.033 0.000 1.312 144 I CA -0.810 60.495 61.300 0.008 0.000 0.992 144 I CB 2.060 39.954 38.000 -0.175 0.000 1.282 144 I HN 0.311 nan 8.210 nan 0.000 0.449 145 N N 5.009 123.710 118.700 0.002 0.000 2.352 145 N HA 0.502 5.234 4.740 -0.013 0.000 0.291 145 N C -2.000 173.501 175.510 -0.016 0.000 1.040 145 N CA -0.301 52.764 53.050 0.024 0.000 0.864 145 N CB 2.389 40.879 38.487 0.005 0.000 1.440 145 N HN 0.306 nan 8.380 nan 0.000 0.483 146 V N 3.009 122.922 119.914 -0.001 0.000 2.581 146 V HA 0.502 4.614 4.120 -0.013 0.000 0.303 146 V C -0.128 175.928 176.094 -0.063 0.000 1.041 146 V CA -0.585 61.665 62.300 -0.084 0.000 0.907 146 V CB 1.772 33.522 31.823 -0.122 0.000 0.994 146 V HN 0.551 nan 8.190 nan 0.000 0.442 147 K N 2.617 122.938 120.400 -0.130 0.000 2.375 147 K HA 0.502 4.814 4.320 -0.013 0.000 0.249 147 K C -1.704 174.793 176.600 -0.172 0.000 0.942 147 K CA -0.542 55.712 56.287 -0.054 0.000 0.806 147 K CB 2.504 34.995 32.500 -0.016 0.000 1.227 147 K HN 0.562 nan 8.250 nan 0.000 0.430 148 W N 2.285 123.596 121.300 0.019 0.000 2.433 148 W HA 0.362 5.014 4.660 -0.014 0.000 0.315 148 W C -0.072 176.460 176.519 0.021 0.000 1.087 148 W CA -0.419 56.945 57.345 0.031 0.000 1.205 148 W CB 1.305 30.791 29.460 0.044 0.000 1.288 148 W HN 0.187 nan 8.180 nan 0.000 0.504 149 K N 4.130 124.692 120.400 0.269 0.000 2.426 149 K HA 0.650 4.962 4.320 -0.013 0.000 0.251 149 K C -1.102 175.553 176.600 0.091 0.000 0.941 149 K CA -1.071 55.294 56.287 0.131 0.000 0.808 149 K CB 2.563 35.087 32.500 0.041 0.000 1.265 149 K HN 0.349 nan 8.250 nan 0.000 0.432 150 I N 2.148 122.688 120.570 -0.049 0.000 2.411 150 I HA 0.096 4.258 4.170 -0.013 0.000 0.284 150 I C -0.544 175.397 176.117 -0.293 0.000 1.012 150 I CA -0.494 60.644 61.300 -0.269 0.000 1.119 150 I CB 1.373 39.164 38.000 -0.349 0.000 1.261 150 I HN 0.635 nan 8.210 nan 0.000 0.448 151 D N 5.608 125.843 120.400 -0.276 0.000 2.701 151 D HA -0.211 4.421 4.640 -0.013 0.000 0.235 151 D C 1.236 177.479 176.300 -0.096 0.000 1.155 151 D CA 1.690 55.596 54.000 -0.155 0.000 0.649 151 D CB -0.645 40.097 40.800 -0.097 0.000 1.050 151 D HN 1.161 nan 8.370 nan 0.000 0.425 152 G N -1.378 107.375 108.800 -0.079 0.000 2.234 152 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.260 152 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.260 152 G C 0.405 175.282 174.900 -0.038 0.000 0.987 152 G CA 0.496 45.568 45.100 -0.047 0.000 0.625 152 G HN 0.556 nan 8.290 nan 0.000 0.532 153 S N 0.819 116.486 115.700 -0.056 0.000 2.457 153 S HA 0.479 4.941 4.470 -0.013 0.000 0.289 153 S C 0.123 174.715 174.600 -0.014 0.000 1.163 153 S CA -0.420 57.757 58.200 -0.038 0.000 1.078 153 S CB 1.863 65.031 63.200 -0.054 0.000 0.987 153 S HN 0.505 nan 8.310 nan 0.000 0.482 154 E N 2.024 122.231 120.200 0.012 0.000 2.376 154 E HA 0.089 4.431 4.350 -0.013 0.000 0.266 154 E C -0.067 176.565 176.600 0.053 0.000 1.009 154 E CA -0.280 56.148 56.400 0.046 0.000 0.902 154 E CB 0.470 30.196 29.700 0.044 0.000 0.972 154 E HN 0.325 nan 8.360 nan 0.000 0.439 155 R N 3.375 123.932 120.500 0.095 0.000 2.393 155 R HA 0.142 4.474 4.340 -0.013 0.000 0.315 155 R C 0.051 176.417 176.300 0.111 0.000 0.952 155 R CA -0.030 56.119 56.100 0.082 0.000 0.842 155 R CB 0.987 31.329 30.300 0.070 0.000 1.163 155 R HN 0.651 nan 8.270 nan 0.000 0.450 156 Q N 1.950 121.797 119.800 0.078 0.000 2.349 156 Q HA 0.114 4.446 4.340 -0.013 0.000 0.209 156 Q C 0.016 176.050 176.000 0.057 0.000 0.920 156 Q CA 0.246 56.099 55.803 0.084 0.000 0.901 156 Q CB 0.252 29.032 28.738 0.070 0.000 1.021 156 Q HN 0.699 nan 8.270 nan 0.000 0.519 157 N N -0.037 118.682 118.700 0.033 0.000 2.503 157 N HA 0.117 4.849 4.740 -0.013 0.000 0.267 157 N C 0.624 176.124 175.510 -0.017 0.000 1.214 157 N CA 0.964 54.022 53.050 0.014 0.000 0.959 157 N CB 1.148 39.643 38.487 0.012 0.000 1.142 157 N HN 0.225 nan 8.380 nan 0.000 0.455 158 G N -0.493 108.289 108.800 -0.030 0.000 2.137 158 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.237 158 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.237 158 G C -0.556 174.273 174.900 -0.119 0.000 1.002 158 G CA 0.233 45.289 45.100 -0.072 0.000 0.702 158 G HN 0.583 nan 8.290 nan 0.000 0.515 159 V N 0.525 120.398 119.914 -0.068 0.000 2.483 159 V HA 0.778 4.891 4.120 -0.013 0.000 0.295 159 V C 0.339 176.420 176.094 -0.021 0.000 1.035 159 V CA -0.714 61.548 62.300 -0.063 0.000 0.896 159 V CB 1.968 33.829 31.823 0.063 0.000 0.986 159 V HN 0.477 nan 8.190 nan 0.000 0.447 160 L N 5.066 126.265 121.223 -0.040 0.000 2.376 160 L HA 0.664 4.996 4.340 -0.013 0.000 0.275 160 L C -0.879 175.945 176.870 -0.077 0.000 0.987 160 L CA -0.227 54.588 54.840 -0.041 0.000 0.828 160 L CB 1.620 43.645 42.059 -0.058 0.000 1.249 160 L HN 0.579 nan 8.230 nan 0.000 0.409 161 N N 2.601 121.214 118.700 -0.145 0.000 2.314 161 N HA 0.563 5.295 4.740 -0.013 0.000 0.304 161 N C -1.444 173.646 175.510 -0.699 0.000 1.073 161 N CA -0.440 52.346 53.050 -0.440 0.000 0.822 161 N CB 2.237 40.426 38.487 -0.497 0.000 1.280 161 N HN 0.509 nan 8.380 nan 0.000 0.489 162 S N 0.959 116.165 115.700 -0.824 0.000 2.546 162 S HA 0.695 5.157 4.470 -0.013 0.000 0.274 162 S C -1.874 172.403 174.600 -0.538 0.000 1.121 162 S CA -0.698 57.194 58.200 -0.514 0.000 0.887 162 S CB 0.860 63.983 63.200 -0.129 0.000 1.094 162 S HN 0.414 nan 8.310 nan 0.000 0.474 163 W N 2.895 124.280 121.300 0.141 0.000 2.785 163 W HA 0.337 4.989 4.660 -0.014 0.000 0.333 163 W C 0.216 176.821 176.519 0.143 0.000 1.062 163 W CA -0.728 56.714 57.345 0.161 0.000 1.233 163 W CB 1.528 31.083 29.460 0.158 0.000 1.413 163 W HN 0.812 nan 8.180 nan 0.000 0.489 164 T N -1.125 113.625 114.554 0.327 0.000 2.849 164 T HA 0.169 4.511 4.350 -0.013 0.000 0.284 164 T C 0.168 175.022 174.700 0.256 0.000 1.004 164 T CA -0.571 61.660 62.100 0.219 0.000 1.021 164 T CB 1.398 70.334 68.868 0.114 0.000 1.013 164 T HN 0.180 nan 8.240 nan 0.000 0.527 165 D N 0.906 121.408 120.400 0.171 0.000 2.368 165 D HA 0.060 4.692 4.640 -0.013 0.000 0.240 165 D C 0.441 176.745 176.300 0.007 0.000 1.169 165 D CA -0.069 54.020 54.000 0.149 0.000 0.906 165 D CB 0.471 41.331 40.800 0.099 0.000 1.187 165 D HN 0.693 nan 8.370 nan 0.000 0.435 166 Q N 1.075 120.814 119.800 -0.101 0.000 2.286 166 Q HA -0.064 4.268 4.340 -0.013 0.000 0.290 166 Q C -0.155 175.689 176.000 -0.260 0.000 1.049 166 Q CA 0.101 55.598 55.803 -0.510 0.000 0.923 166 Q CB 0.587 29.066 28.738 -0.432 0.000 1.183 166 Q HN 0.325 nan 8.270 nan 0.000 0.383 167 D N 2.355 122.584 120.400 -0.285 0.000 2.425 167 D HA -0.020 4.612 4.640 -0.013 0.000 0.247 167 D C -0.083 176.152 176.300 -0.109 0.000 1.147 167 D CA 0.134 54.043 54.000 -0.152 0.000 0.879 167 D CB 1.135 41.850 40.800 -0.142 0.000 1.179 167 D HN 0.613 nan 8.370 nan 0.000 0.456 168 S N 2.953 118.617 115.700 -0.060 0.000 2.515 168 S HA -0.055 4.407 4.470 -0.013 0.000 0.231 168 S C 1.542 176.124 174.600 -0.031 0.000 0.987 168 S CA 0.539 58.721 58.200 -0.030 0.000 0.936 168 S CB 0.344 63.539 63.200 -0.007 0.000 0.766 168 S HN 0.481 nan 8.310 nan 0.000 0.528 169 K N 1.205 121.580 120.400 -0.043 0.000 2.172 169 K HA 0.040 4.352 4.320 -0.013 0.000 0.203 169 K C 1.131 177.701 176.600 -0.050 0.000 1.040 169 K CA 1.294 57.558 56.287 -0.038 0.000 0.974 169 K CB -0.233 32.248 32.500 -0.032 0.000 0.857 169 K HN 0.375 nan 8.250 nan 0.000 0.464 170 D N -0.629 119.732 120.400 -0.064 0.000 2.398 170 D HA 0.064 4.696 4.640 -0.013 0.000 0.210 170 D C -0.022 176.217 176.300 -0.103 0.000 1.094 170 D CA 0.024 53.981 54.000 -0.070 0.000 0.839 170 D CB 0.546 41.315 40.800 -0.053 0.000 0.963 170 D HN -0.075 nan 8.370 nan 0.000 0.506 171 S N -1.076 114.545 115.700 -0.130 0.000 3.382 171 S HA -0.188 4.274 4.470 -0.013 0.000 0.293 171 S C 0.615 175.087 174.600 -0.214 0.000 1.262 171 S CA 1.103 59.197 58.200 -0.177 0.000 0.969 171 S CB -2.593 60.506 63.200 -0.168 0.000 1.136 171 S HN 0.858 nan 8.310 nan 0.000 0.635 172 T N -1.391 113.041 114.554 -0.203 0.000 2.884 172 T HA 0.763 5.105 4.350 -0.013 0.000 0.277 172 T C -0.315 174.126 174.700 -0.433 0.000 0.976 172 T CA -0.572 61.439 62.100 -0.148 0.000 0.956 172 T CB 1.042 69.876 68.868 -0.056 0.000 1.113 172 T HN 0.178 nan 8.240 nan 0.000 0.554 173 Y N -0.950 119.150 120.300 -0.333 0.000 2.562 173 Y HA 0.668 5.210 4.550 -0.013 0.000 0.343 173 Y C 0.345 175.758 175.900 -0.812 0.000 1.025 173 Y CA -0.818 56.969 58.100 -0.521 0.000 1.082 173 Y CB 2.757 40.840 38.460 -0.628 0.000 1.264 173 Y HN 0.807 nan 8.280 nan 0.000 0.478 174 S N 2.187 117.762 115.700 -0.208 0.000 2.588 174 S HA 0.707 5.169 4.470 -0.013 0.000 0.275 174 S C -1.407 173.364 174.600 0.285 0.000 1.130 174 S CA -0.901 57.318 58.200 0.032 0.000 0.855 174 S CB 2.124 65.359 63.200 0.060 0.000 1.116 174 S HN 0.646 nan 8.310 nan 0.000 0.472 175 M N 1.794 121.628 119.600 0.391 0.000 2.484 175 M HA 0.624 5.096 4.480 -0.013 0.000 0.289 175 M C -1.582 174.816 176.300 0.163 0.000 1.206 175 M CA -0.315 55.110 55.300 0.208 0.000 0.892 175 M CB 2.152 34.909 32.600 0.262 0.000 1.712 175 M HN 0.638 nan 8.290 nan 0.000 0.462 176 S N 1.691 117.394 115.700 0.005 0.000 2.500 176 S HA 0.739 5.201 4.470 -0.013 0.000 0.301 176 S C -1.507 173.028 174.600 -0.108 0.000 1.092 176 S CA -0.432 57.789 58.200 0.036 0.000 1.030 176 S CB 1.791 65.059 63.200 0.113 0.000 1.031 176 S HN 0.716 nan 8.310 nan 0.000 0.483 177 S N 2.765 118.445 115.700 -0.033 0.000 2.614 177 S HA 0.702 5.164 4.470 -0.013 0.000 0.288 177 S C -1.254 173.476 174.600 0.217 0.000 1.137 177 S CA -0.369 57.889 58.200 0.098 0.000 0.992 177 S CB 1.436 64.746 63.200 0.183 0.000 1.026 177 S HN 0.715 nan 8.310 nan 0.000 0.486 178 T N 4.741 119.338 114.554 0.071 0.000 2.841 178 T HA 0.471 4.813 4.350 -0.013 0.000 0.285 178 T C -1.088 173.386 174.700 -0.376 0.000 0.991 178 T CA -0.398 61.625 62.100 -0.128 0.000 0.966 178 T CB 1.136 69.913 68.868 -0.152 0.000 0.962 178 T HN 0.547 nan 8.240 nan 0.000 0.438 179 L N 3.868 124.585 121.223 -0.843 0.000 2.282 179 L HA 0.677 5.009 4.340 -0.013 0.000 0.288 179 L C -0.340 176.200 176.870 -0.550 0.000 1.033 179 L CA 0.306 54.580 54.840 -0.944 0.000 0.807 179 L CB 1.165 42.252 42.059 -1.620 0.000 1.209 179 L HN 0.577 nan 8.230 nan 0.000 0.423 180 T N 6.183 120.527 114.554 -0.351 0.000 2.824 180 T HA 0.768 5.110 4.350 -0.013 0.000 0.282 180 T C -0.686 173.909 174.700 -0.175 0.000 0.993 180 T CA -0.288 61.661 62.100 -0.252 0.000 0.967 180 T CB 1.203 69.959 68.868 -0.186 0.000 0.960 180 T HN 0.417 nan 8.240 nan 0.000 0.441 181 L N 1.458 122.593 121.223 -0.147 0.000 2.322 181 L HA 0.678 5.010 4.340 -0.013 0.000 0.252 181 L C 0.736 177.585 176.870 -0.035 0.000 1.055 181 L CA -1.233 53.577 54.840 -0.051 0.000 0.849 181 L CB 1.236 43.313 42.059 0.031 0.000 1.446 181 L HN 0.677 nan 8.230 nan 0.000 0.416 182 T N -3.209 111.356 114.554 0.018 0.000 2.860 182 T HA 0.163 4.505 4.350 -0.013 0.000 0.299 182 T C 0.891 175.634 174.700 0.071 0.000 1.045 182 T CA -0.392 61.724 62.100 0.026 0.000 1.071 182 T CB 0.900 69.789 68.868 0.036 0.000 0.985 182 T HN 0.705 nan 8.240 nan 0.000 0.537 183 K N 0.529 120.963 120.400 0.057 0.000 2.074 183 K HA -0.239 4.073 4.320 -0.013 0.000 0.209 183 K C 1.813 178.503 176.600 0.150 0.000 1.048 183 K CA 2.148 58.506 56.287 0.117 0.000 0.926 183 K CB -0.410 32.132 32.500 0.069 0.000 0.713 183 K HN 0.828 nan 8.250 nan 0.000 0.444 184 D N 0.411 120.867 120.400 0.093 0.000 2.097 184 D HA -0.215 4.417 4.640 -0.013 0.000 0.195 184 D C 1.867 178.221 176.300 0.090 0.000 0.989 184 D CA 1.636 55.679 54.000 0.072 0.000 0.827 184 D CB -0.008 40.819 40.800 0.046 0.000 0.966 184 D HN 0.386 nan 8.370 nan 0.000 0.456 185 E N -1.692 118.583 120.200 0.125 0.000 2.072 185 E HA -0.233 4.109 4.350 -0.013 0.000 0.191 185 E C 2.020 178.785 176.600 0.276 0.000 0.985 185 E CA 0.682 57.188 56.400 0.177 0.000 0.801 185 E CB -0.368 29.443 29.700 0.184 0.000 0.750 185 E HN 0.461 nan 8.360 nan 0.000 0.452 186 Y N 1.757 122.150 120.300 0.157 0.000 2.165 186 Y HA -0.172 4.371 4.550 -0.013 0.000 0.286 186 Y C 1.400 177.440 175.900 0.234 0.000 1.155 186 Y CA 1.992 60.213 58.100 0.201 0.000 1.164 186 Y CB -0.051 38.422 38.460 0.020 0.000 0.978 186 Y HN 0.041 nan 8.280 nan 0.000 0.513 187 E N -0.076 120.100 120.200 -0.039 0.000 2.485 187 E HA -0.024 4.318 4.350 -0.013 0.000 0.194 187 E C 1.447 177.978 176.600 -0.115 0.000 1.098 187 E CA 0.013 56.335 56.400 -0.129 0.000 0.878 187 E CB 0.010 29.705 29.700 -0.009 0.000 0.939 187 E HN 0.511 nan 8.360 nan 0.000 0.503 188 R N -0.442 119.976 120.500 -0.137 0.000 2.397 188 R HA 0.170 4.502 4.340 -0.013 0.000 0.241 188 R C -0.103 175.844 176.300 -0.587 0.000 0.914 188 R CA 0.177 56.083 56.100 -0.323 0.000 1.071 188 R CB 0.461 30.542 30.300 -0.365 0.000 1.116 188 R HN 0.160 nan 8.270 nan 0.000 0.524 189 H N -2.223 116.816 119.070 -0.052 0.000 2.946 189 H HA 0.228 4.777 4.556 -0.013 0.000 0.365 189 H C 0.029 175.271 175.328 -0.143 0.000 1.197 189 H CA -0.783 55.196 56.048 -0.115 0.000 1.131 189 H CB 1.847 31.506 29.762 -0.171 0.000 1.849 189 H HN -0.214 nan 8.280 nan 0.000 0.555 190 N N -0.501 118.158 118.700 -0.069 0.000 2.607 190 N HA 0.033 4.765 4.740 -0.013 0.000 0.207 190 N C -0.190 175.232 175.510 -0.146 0.000 1.040 190 N CA 0.323 53.319 53.050 -0.091 0.000 0.947 190 N CB 0.753 39.187 38.487 -0.089 0.000 1.293 190 N HN 0.317 nan 8.380 nan 0.000 0.446 191 S N -0.046 115.509 115.700 -0.242 0.000 2.422 191 S HA 0.369 4.831 4.470 -0.013 0.000 0.308 191 S C -1.587 172.844 174.600 -0.282 0.000 1.097 191 S CA -0.463 57.635 58.200 -0.169 0.000 1.099 191 S CB -0.321 62.812 63.200 -0.111 0.000 0.976 191 S HN 0.224 nan 8.310 nan 0.000 0.471 192 Y N 2.883 123.283 120.300 0.166 0.000 2.328 192 Y HA 0.436 4.978 4.550 -0.013 0.000 0.337 192 Y C 0.828 176.892 175.900 0.274 0.000 0.966 192 Y CA -0.634 57.636 58.100 0.284 0.000 1.136 192 Y CB 1.844 40.557 38.460 0.421 0.000 1.170 192 Y HN 0.626 nan 8.280 nan 0.000 0.470 193 T N -0.369 114.387 114.554 0.335 0.000 2.861 193 T HA 0.576 4.918 4.350 -0.013 0.000 0.287 193 T C -0.559 174.065 174.700 -0.127 0.000 1.003 193 T CA -0.955 61.211 62.100 0.110 0.000 0.977 193 T CB 0.468 69.346 68.868 0.016 0.000 0.996 193 T HN 0.781 nan 8.240 nan 0.000 0.448 194 c N 2.172 120.510 118.600 -0.437 0.000 2.303 194 c HA 0.811 5.373 4.570 -0.013 0.000 0.326 194 c C -0.295 173.542 174.090 -0.422 0.000 1.285 194 c CA -0.723 55.101 56.329 -0.841 0.000 1.675 194 c CB -0.263 41.485 42.510 -1.270 0.000 2.289 194 c HN 0.974 nan 8.230 nan 0.000 0.512 195 E N 2.433 122.412 120.200 -0.368 0.000 2.220 195 E HA 0.587 4.929 4.350 -0.013 0.000 0.256 195 E C -0.630 175.861 176.600 -0.182 0.000 0.881 195 E CA -0.269 56.007 56.400 -0.207 0.000 0.766 195 E CB 1.970 31.587 29.700 -0.139 0.000 1.187 195 E HN 0.957 nan 8.360 nan 0.000 0.419 196 A N 2.619 125.347 122.820 -0.153 0.000 2.317 196 A HA 0.607 4.919 4.320 -0.013 0.000 0.327 196 A C -0.220 177.314 177.584 -0.083 0.000 1.178 196 A CA -0.538 51.419 52.037 -0.132 0.000 0.817 196 A CB 1.224 20.125 19.000 -0.165 0.000 1.189 196 A HN 0.436 nan 8.150 nan 0.000 0.489 197 T N 2.997 117.515 114.554 -0.060 0.000 2.758 197 T HA 0.536 4.878 4.350 -0.013 0.000 0.285 197 T C -0.644 174.059 174.700 0.004 0.000 0.981 197 T CA -0.028 62.054 62.100 -0.031 0.000 0.965 197 T CB 0.174 69.020 68.868 -0.035 0.000 0.927 197 T HN 0.697 nan 8.240 nan 0.000 0.448 198 H N 2.022 121.025 119.070 -0.112 0.000 3.012 198 H HA 0.232 4.780 4.556 -0.013 0.000 0.367 198 H C 0.567 175.852 175.328 -0.072 0.000 1.211 198 H CA -0.787 55.188 56.048 -0.123 0.000 1.139 198 H CB 1.803 31.460 29.762 -0.174 0.000 1.838 198 H HN 0.594 nan 8.280 nan 0.000 0.550 199 K N 0.273 120.304 120.400 -0.614 0.000 2.360 199 K HA -0.090 4.222 4.320 -0.013 0.000 0.201 199 K C 1.178 177.687 176.600 -0.152 0.000 1.046 199 K CA 1.961 58.049 56.287 -0.331 0.000 0.945 199 K CB -0.154 32.146 32.500 -0.333 0.000 0.750 199 K HN 0.444 nan 8.250 nan 0.000 0.464 200 T N -2.646 111.887 114.554 -0.035 0.000 3.148 200 T HA 0.060 4.402 4.350 -0.013 0.000 0.253 200 T C 0.435 175.181 174.700 0.077 0.000 1.134 200 T CA -0.158 62.007 62.100 0.108 0.000 1.051 200 T CB 0.081 69.113 68.868 0.273 0.000 0.959 200 T HN 0.148 nan 8.240 nan 0.000 0.525 201 S N 0.552 116.279 115.700 0.045 0.000 2.548 201 S HA 0.461 4.923 4.470 -0.013 0.000 0.276 201 S C 1.024 175.623 174.600 -0.000 0.000 1.129 201 S CA -0.174 58.040 58.200 0.024 0.000 0.931 201 S CB 1.780 64.995 63.200 0.026 0.000 1.068 201 S HN 0.393 nan 8.310 nan 0.000 0.480 202 T N 0.641 115.193 114.554 -0.004 0.000 3.067 202 T HA 0.167 4.509 4.350 -0.013 0.000 0.261 202 T C 0.813 175.505 174.700 -0.014 0.000 1.110 202 T CA 0.713 62.806 62.100 -0.012 0.000 1.113 202 T CB -0.364 68.498 68.868 -0.010 0.000 0.917 202 T HN 0.695 nan 8.240 nan 0.000 0.499 203 S N 0.955 116.649 115.700 -0.011 0.000 2.607 203 S HA 0.687 5.149 4.470 -0.013 0.000 0.303 203 S C -3.217 171.371 174.600 -0.020 0.000 1.086 203 S CA -1.926 56.264 58.200 -0.016 0.000 0.995 203 S CB 1.395 64.587 63.200 -0.014 0.000 1.084 203 S HN -0.022 nan 8.310 nan 0.000 0.507 204 P HA 0.150 nan 4.420 nan 0.000 0.263 204 P C -0.901 176.374 177.300 -0.041 0.000 1.175 204 P CA 0.235 63.312 63.100 -0.039 0.000 0.761 204 P CB 0.069 31.743 31.700 -0.044 0.000 0.794 205 I N 3.138 123.676 120.570 -0.053 0.000 2.312 205 I HA 0.198 4.360 4.170 -0.013 0.000 0.291 205 I C -0.100 175.969 176.117 -0.079 0.000 1.031 205 I CA -0.365 60.901 61.300 -0.056 0.000 1.293 205 I CB 0.807 38.770 38.000 -0.061 0.000 1.403 205 I HN -0.016 nan 8.210 nan 0.000 0.484 206 V N 6.813 126.687 119.914 -0.067 0.000 2.604 206 V HA 0.536 4.648 4.120 -0.013 0.000 0.305 206 V C -0.110 175.944 176.094 -0.066 0.000 1.043 206 V CA -0.874 61.378 62.300 -0.080 0.000 0.888 206 V CB 2.075 33.860 31.823 -0.062 0.000 0.995 206 V HN 0.535 nan 8.190 nan 0.000 0.429 207 K N 2.391 122.743 120.400 -0.081 0.000 2.371 207 K HA 0.721 5.033 4.320 -0.013 0.000 0.251 207 K C -0.596 175.996 176.600 -0.013 0.000 0.934 207 K CA -0.371 55.887 56.287 -0.048 0.000 0.798 207 K CB 2.416 34.879 32.500 -0.062 0.000 1.204 207 K HN 0.894 nan 8.250 nan 0.000 0.427 208 S N 1.357 117.077 115.700 0.034 0.000 2.568 208 S HA 0.703 5.165 4.470 -0.013 0.000 0.293 208 S C -1.017 173.693 174.600 0.182 0.000 1.089 208 S CA -0.802 57.458 58.200 0.101 0.000 0.945 208 S CB 1.279 64.508 63.200 0.047 0.000 1.077 208 S HN 0.469 nan 8.310 nan 0.000 0.485 209 F N 2.367 122.401 119.950 0.139 0.000 2.493 209 F HA 0.599 5.118 4.527 -0.013 0.000 0.329 209 F C -1.104 174.818 175.800 0.204 0.000 1.126 209 F CA -0.872 57.219 58.000 0.151 0.000 0.937 209 F CB 1.572 40.677 39.000 0.176 0.000 1.146 209 F HN 0.628 nan 8.300 nan 0.000 0.442 210 N N 5.962 124.207 118.700 -0.758 0.000 2.425 210 N HA 0.254 4.986 4.740 -0.013 0.000 0.268 210 N C 0.921 175.846 175.510 -0.975 0.000 0.991 210 N CA -0.393 52.299 53.050 -0.597 0.000 0.931 210 N CB 1.848 40.148 38.487 -0.312 0.000 1.130 210 N HN 0.799 nan 8.380 nan 0.000 0.493 211 R N 1.787 122.007 120.500 -0.467 0.000 2.096 211 R HA -0.080 4.253 4.340 -0.013 0.000 0.235 211 R C 0.184 176.410 176.300 -0.123 0.000 1.127 211 R CA 0.957 56.953 56.100 -0.173 0.000 0.968 211 R CB 0.041 30.343 30.300 0.004 0.000 0.861 211 R HN 0.417 nan 8.270 nan 0.000 0.440 212 N N 1.454 120.071 118.700 -0.137 0.000 2.466 212 N HA -0.075 4.657 4.740 -0.013 0.000 0.263 212 N C 0.136 175.582 175.510 -0.106 0.000 1.178 212 N CA 0.185 53.185 53.050 -0.083 0.000 0.983 212 N CB 0.818 39.264 38.487 -0.068 0.000 1.331 212 N HN 0.471 nan 8.380 nan 0.000 0.500 213 E N 1.632 121.798 120.200 -0.056 0.000 2.399 213 E HA 0.109 4.451 4.350 -0.013 0.000 0.205 213 E C 0.325 176.933 176.600 0.015 0.000 0.906 213 E CA -0.166 56.211 56.400 -0.038 0.000 0.998 213 E CB 0.054 29.780 29.700 0.044 0.000 1.002 213 E HN 0.511 nan 8.360 nan 0.000 0.501 214 C N 0.000 119.318 119.300 0.030 0.000 2.653 214 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 214 C CA 0.000 59.035 59.018 0.029 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568