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 1k0w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 L N 2.284 123.503 121.223 -0.008 0.000 2.825 2 L HA 0.413 4.753 4.340 0.000 0.000 0.236 2 L C 0.511 177.382 176.870 0.003 0.000 1.301 2 L CA -0.477 54.362 54.840 -0.003 0.000 0.977 2 L CB 0.802 42.858 42.059 -0.005 0.000 1.300 2 L HN 0.122 nan 8.230 nan 0.000 0.486 3 E N 0.351 120.553 120.200 0.004 0.000 2.049 3 E HA -0.277 4.073 4.350 0.000 0.000 0.198 3 E C 1.540 178.148 176.600 0.013 0.000 1.007 3 E CA 1.797 58.201 56.400 0.007 0.000 0.809 3 E CB 0.095 29.799 29.700 0.007 0.000 0.749 3 E HN 0.533 nan 8.360 nan 0.000 0.450 4 D N -0.357 120.051 120.400 0.013 0.000 2.117 4 D HA -0.109 4.531 4.640 0.000 0.000 0.197 4 D C 1.884 178.198 176.300 0.023 0.000 0.987 4 D CA 0.687 54.698 54.000 0.018 0.000 0.829 4 D CB -0.089 40.720 40.800 0.016 0.000 0.961 4 D HN 0.092 nan 8.370 nan 0.000 0.460 5 L N 0.135 121.371 121.223 0.023 0.000 2.046 5 L HA -0.174 4.166 4.340 0.000 0.000 0.208 5 L C 2.192 179.085 176.870 0.038 0.000 1.077 5 L CA 1.354 56.213 54.840 0.031 0.000 0.747 5 L CB -0.225 41.850 42.059 0.026 0.000 0.896 5 L HN 0.103 nan 8.230 nan 0.000 0.432 6 K N -1.020 119.398 120.400 0.029 0.000 2.097 6 K HA -0.187 4.133 4.320 0.000 0.000 0.206 6 K C 2.208 178.831 176.600 0.039 0.000 1.049 6 K CA 0.708 57.014 56.287 0.032 0.000 0.933 6 K CB -0.088 32.424 32.500 0.019 0.000 0.717 6 K HN 0.108 nan 8.250 nan 0.000 0.442 7 R N 1.696 122.217 120.500 0.034 0.000 2.066 7 R HA -0.093 4.247 4.340 0.000 0.000 0.232 7 R C 2.043 178.370 176.300 0.044 0.000 1.131 7 R CA 1.578 57.700 56.100 0.036 0.000 0.955 7 R CB -0.328 29.990 30.300 0.029 0.000 0.851 7 R HN 0.360 nan 8.270 nan 0.000 0.432 8 Q N -0.440 119.386 119.800 0.044 0.000 2.050 8 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 8 Q C 2.137 178.175 176.000 0.064 0.000 0.980 8 Q CA 1.654 57.486 55.803 0.048 0.000 0.840 8 Q CB -0.114 28.651 28.738 0.045 0.000 0.898 8 Q HN 0.095 nan 8.270 nan 0.000 0.424 9 V N 1.631 121.590 119.914 0.075 0.000 2.343 9 V HA -0.240 3.880 4.120 0.000 0.000 0.247 9 V C 2.185 178.339 176.094 0.100 0.000 1.051 9 V CA 1.326 63.686 62.300 0.099 0.000 1.036 9 V CB -0.647 31.239 31.823 0.103 0.000 0.654 9 V HN 0.437 nan 8.190 nan 0.000 0.451 10 L N 0.624 121.897 121.223 0.083 0.000 1.994 10 L HA -0.193 4.147 4.340 0.000 0.000 0.208 10 L C 2.467 179.395 176.870 0.097 0.000 1.071 10 L CA 2.245 57.138 54.840 0.089 0.000 0.745 10 L CB -1.094 41.006 42.059 0.068 0.000 0.892 10 L HN 0.448 nan 8.230 nan 0.000 0.431 11 E N -0.028 120.218 120.200 0.077 0.000 2.110 11 E HA -0.189 4.161 4.350 0.000 0.000 0.193 11 E C 2.172 178.818 176.600 0.078 0.000 0.988 11 E CA 1.213 57.656 56.400 0.072 0.000 0.804 11 E CB -0.121 29.613 29.700 0.057 0.000 0.745 11 E HN 0.667 nan 8.360 nan 0.000 0.458 12 A N 1.766 124.634 122.820 0.079 0.000 1.902 12 A HA -0.193 4.127 4.320 0.000 0.000 0.217 12 A C 1.922 179.564 177.584 0.097 0.000 1.181 12 A CA 1.261 53.344 52.037 0.076 0.000 0.623 12 A CB -0.386 18.663 19.000 0.081 0.000 0.818 12 A HN 0.151 nan 8.150 nan 0.000 0.443 13 N N -0.338 118.446 118.700 0.140 0.000 2.188 13 N HA -0.103 4.637 4.740 0.000 0.000 0.184 13 N C 1.450 177.040 175.510 0.134 0.000 1.018 13 N CA 1.175 54.352 53.050 0.212 0.000 0.858 13 N CB -0.273 38.392 38.487 0.297 0.000 0.989 13 N HN 0.288 nan 8.380 nan 0.000 0.426 14 L N 1.291 122.587 121.223 0.122 0.000 2.201 14 L HA -0.009 4.331 4.340 0.000 0.000 0.212 14 L C 2.238 179.087 176.870 -0.035 0.000 1.105 14 L CA 0.855 55.724 54.840 0.050 0.000 0.775 14 L CB -0.828 41.281 42.059 0.084 0.000 0.913 14 L HN 0.071 nan 8.230 nan 0.000 0.440 15 A N -1.526 121.313 122.820 0.032 0.000 2.066 15 A HA -0.086 4.234 4.320 0.000 0.000 0.218 15 A C 2.093 179.749 177.584 0.120 0.000 1.157 15 A CA 0.764 52.875 52.037 0.123 0.000 0.670 15 A CB -0.410 18.696 19.000 0.177 0.000 0.804 15 A HN 0.260 nan 8.150 nan 0.000 0.453 16 L N 0.459 121.653 121.223 -0.049 0.000 1.971 16 L HA -0.128 4.212 4.340 0.000 0.000 0.215 16 L C -0.181 176.602 176.870 -0.146 0.000 1.072 16 L CA 2.686 57.466 54.840 -0.100 0.000 0.758 16 L CB -1.517 40.434 42.059 -0.180 0.000 0.889 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 P HA -0.168 nan 4.420 nan 0.000 0.221 17 P C 1.307 178.525 177.300 -0.137 0.000 1.150 17 P CA 1.363 64.317 63.100 -0.243 0.000 0.800 17 P CB 0.008 31.503 31.700 -0.341 0.000 0.787 18 K N -0.617 119.705 120.400 -0.129 0.000 2.147 18 K HA -0.135 4.185 4.320 0.000 0.000 0.205 18 K C 1.362 177.801 176.600 -0.270 0.000 1.049 18 K CA 1.241 57.420 56.287 -0.180 0.000 0.936 18 K CB -0.539 31.846 32.500 -0.192 0.000 0.722 18 K HN 0.395 nan 8.250 nan 0.000 0.446 19 H N 0.408 119.445 119.070 -0.055 0.000 2.519 19 H HA 0.193 4.749 4.556 0.000 0.000 0.289 19 H C -0.401 174.908 175.328 -0.032 0.000 1.040 19 H CA -0.273 55.754 56.048 -0.035 0.000 1.165 19 H CB 0.032 29.783 29.762 -0.019 0.000 1.462 19 H HN 0.146 nan 8.280 nan 0.000 0.555 20 N N 0.681 119.393 118.700 0.020 0.000 2.721 20 N HA -0.198 4.542 4.740 0.000 0.000 0.249 20 N C 0.216 175.755 175.510 0.049 0.000 1.072 20 N CA 0.568 53.627 53.050 0.015 0.000 0.710 20 N CB -1.276 37.219 38.487 0.014 0.000 0.993 20 N HN 0.501 nan 8.380 nan 0.000 0.547 21 L N -1.119 120.133 121.223 0.049 0.000 2.592 21 L HA 0.267 4.607 4.340 0.000 0.000 0.227 21 L C 0.887 177.800 176.870 0.071 0.000 1.127 21 L CA 0.164 55.039 54.840 0.059 0.000 0.884 21 L CB 0.490 42.573 42.059 0.041 0.000 1.065 21 L HN 0.111 nan 8.230 nan 0.000 0.457 22 V N -1.555 118.387 119.914 0.046 0.000 3.188 22 V HA 0.561 4.681 4.120 0.000 0.000 0.305 22 V C -1.035 175.058 176.094 -0.002 0.000 1.232 22 V CA -0.248 62.108 62.300 0.093 0.000 1.043 22 V CB 2.733 34.603 31.823 0.079 0.000 1.068 22 V HN 0.013 nan 8.190 nan 0.000 0.439 23 T N 4.240 118.736 114.554 -0.096 0.000 2.907 23 T HA 0.724 5.074 4.350 0.000 0.000 0.292 23 T C 0.112 174.428 174.700 -0.639 0.000 1.043 23 T CA 0.110 61.958 62.100 -0.420 0.000 1.003 23 T CB 1.550 69.994 68.868 -0.707 0.000 1.084 23 T HN 0.929 nan 8.240 nan 0.000 0.483 24 L N 0.254 121.200 121.223 -0.463 0.000 6.032 24 L HA -0.326 4.014 4.340 0.000 0.000 0.053 24 L C 1.942 178.728 176.870 -0.139 0.000 2.286 24 L CA 1.814 56.439 54.840 -0.358 0.000 1.682 24 L CB -1.694 40.022 42.059 -0.573 0.000 2.737 24 L HN 0.911 nan 8.230 nan 0.000 0.986 25 T N -3.739 110.726 114.554 -0.149 0.000 3.145 25 T HA 0.173 4.523 4.350 0.000 0.000 0.255 25 T C 0.113 174.919 174.700 0.176 0.000 1.039 25 T CA -0.518 61.567 62.100 -0.024 0.000 0.928 25 T CB -0.177 68.651 68.868 -0.066 0.000 1.029 25 T HN 0.274 nan 8.240 nan 0.000 0.554 26 W N 2.137 123.480 121.300 0.072 0.000 2.089 26 W HA 0.506 5.166 4.660 0.000 0.000 0.355 26 W C 1.225 177.778 176.519 0.056 0.000 1.305 26 W CA 0.499 57.830 57.345 -0.023 0.000 1.281 26 W CB -0.848 28.539 29.460 -0.122 0.000 1.183 26 W HN 0.710 nan 8.180 nan 0.000 0.604 27 G N 1.987 110.888 108.800 0.168 0.000 2.705 27 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 27 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 27 G C -1.018 174.023 174.900 0.235 0.000 1.285 27 G CA -0.540 44.635 45.100 0.125 0.000 0.800 27 G HN 1.250 nan 8.290 nan 0.000 0.611 28 N N -1.946 116.892 118.700 0.230 0.000 2.555 28 N HA 0.630 5.370 4.740 0.000 0.000 0.265 28 N C -1.114 174.583 175.510 0.312 0.000 1.135 28 N CA -0.701 52.509 53.050 0.268 0.000 0.925 28 N CB 2.040 40.678 38.487 0.251 0.000 1.662 28 N HN 0.914 nan 8.380 nan 0.000 0.489 29 V N 0.151 120.228 119.914 0.272 0.000 2.735 29 V HA 0.899 5.019 4.120 0.000 0.000 0.310 29 V C -0.384 175.876 176.094 0.276 0.000 1.061 29 V CA -0.588 61.892 62.300 0.300 0.000 0.913 29 V CB 1.544 33.496 31.823 0.215 0.000 1.005 29 V HN 1.037 nan 8.190 nan 0.000 0.428 30 S N 2.369 118.293 115.700 0.373 0.000 2.627 30 S HA 0.990 5.460 4.470 0.000 0.000 0.283 30 S C -0.758 174.092 174.600 0.416 0.000 1.127 30 S CA -0.238 58.189 58.200 0.377 0.000 0.863 30 S CB 2.364 65.837 63.200 0.455 0.000 1.121 30 S HN 1.724 nan 8.310 nan 0.000 0.479 31 A N 0.797 123.832 122.820 0.358 0.000 2.515 31 A HA 0.836 5.156 4.320 0.000 0.000 0.298 31 A C -0.874 176.782 177.584 0.119 0.000 1.059 31 A CA -0.760 51.433 52.037 0.261 0.000 0.698 31 A CB 1.575 20.675 19.000 0.167 0.000 1.289 31 A HN 1.422 nan 8.150 nan 0.000 0.404 32 V N 0.676 120.553 119.914 -0.063 0.000 2.966 32 V HA 0.714 4.834 4.120 0.000 0.000 0.317 32 V C -1.124 174.919 176.094 -0.087 0.000 1.070 32 V CA -0.364 61.791 62.300 -0.242 0.000 1.008 32 V CB 1.875 33.281 31.823 -0.696 0.000 1.070 32 V HN 0.933 nan 8.190 nan 0.000 0.457 33 D N 2.778 123.133 120.400 -0.075 0.000 2.363 33 D HA 0.328 4.968 4.640 0.000 0.000 0.258 33 D C 0.774 177.052 176.300 -0.037 0.000 1.259 33 D CA -0.521 53.459 54.000 -0.034 0.000 0.921 33 D CB 1.362 42.152 40.800 -0.017 0.000 1.201 33 D HN 0.415 nan 8.370 nan 0.000 0.524 34 R N 1.647 122.125 120.500 -0.037 0.000 2.096 34 R HA -0.131 4.209 4.340 0.000 0.000 0.240 34 R C 1.535 177.830 176.300 -0.008 0.000 1.139 34 R CA 1.734 57.821 56.100 -0.023 0.000 0.952 34 R CB -0.010 30.284 30.300 -0.009 0.000 0.854 34 R HN 0.528 nan 8.270 nan 0.000 0.436 35 E N -0.691 119.507 120.200 -0.004 0.000 2.085 35 E HA -0.165 4.185 4.350 0.000 0.000 0.194 35 E C 1.906 178.505 176.600 -0.002 0.000 0.994 35 E CA 0.805 57.205 56.400 -0.001 0.000 0.801 35 E CB -0.094 29.606 29.700 0.000 0.000 0.743 35 E HN 0.155 nan 8.360 nan 0.000 0.453 36 R N -0.137 120.359 120.500 -0.006 0.000 2.299 36 R HA 0.011 4.351 4.340 0.000 0.000 0.197 36 R C 0.769 177.066 176.300 -0.005 0.000 0.971 36 R CA 0.654 56.750 56.100 -0.007 0.000 1.030 36 R CB 0.291 30.584 30.300 -0.012 0.000 0.932 36 R HN 0.289 nan 8.270 nan 0.000 0.477 37 G N 1.506 110.306 108.800 -0.001 0.000 2.295 37 G HA2 -0.246 3.714 3.960 0.000 0.000 0.287 37 G HA3 -0.246 3.714 3.960 0.000 0.000 0.287 37 G C -0.251 174.663 174.900 0.023 0.000 1.055 37 G CA 0.711 45.819 45.100 0.013 0.000 0.922 37 G HN 0.292 nan 8.290 nan 0.000 0.503 38 V N -0.466 119.455 119.914 0.012 0.000 3.206 38 V HA 0.942 5.062 4.120 0.000 0.000 0.305 38 V C -0.891 175.229 176.094 0.043 0.000 1.257 38 V CA -0.695 61.606 62.300 0.002 0.000 1.057 38 V CB 2.171 33.956 31.823 -0.063 0.000 1.075 38 V HN 1.224 nan 8.190 nan 0.000 0.443 39 F N 2.137 122.027 119.950 -0.099 0.000 2.613 39 F HA 0.919 5.446 4.527 0.000 0.000 0.314 39 F C -1.215 174.569 175.800 -0.027 0.000 1.075 39 F CA -1.129 56.795 58.000 -0.126 0.000 0.945 39 F CB 1.636 40.503 39.000 -0.221 0.000 1.310 39 F HN 0.265 nan 8.300 nan 0.000 0.467 40 V N 3.799 123.795 119.914 0.135 0.000 2.459 40 V HA 0.590 4.710 4.120 0.000 0.000 0.295 40 V C -0.404 175.795 176.094 0.175 0.000 1.029 40 V CA -0.675 61.656 62.300 0.052 0.000 0.874 40 V CB 1.470 33.322 31.823 0.048 0.000 0.985 40 V HN 0.894 nan 8.190 nan 0.000 0.438 41 I N 2.816 123.441 120.570 0.093 0.000 2.969 41 I HA 0.479 4.649 4.170 0.000 0.000 0.307 41 I C -0.040 176.111 176.117 0.057 0.000 1.149 41 I CA -0.958 60.411 61.300 0.114 0.000 1.008 41 I CB 2.066 40.146 38.000 0.134 0.000 1.232 41 I HN 0.645 nan 8.210 nan 0.000 0.435 42 K N 6.369 126.809 120.400 0.066 0.000 2.485 42 K HA 0.211 4.531 4.320 0.000 0.000 0.277 42 K C -2.421 174.195 176.600 0.026 0.000 0.990 42 K CA -0.826 55.495 56.287 0.056 0.000 0.994 42 K CB 0.513 33.064 32.500 0.086 0.000 0.906 42 K HN 0.282 nan 8.250 nan 0.000 0.488 43 P HA 0.041 nan 4.420 nan 0.000 0.278 43 P C -0.980 176.316 177.300 -0.006 0.000 1.266 43 P CA -0.549 62.550 63.100 -0.002 0.000 0.807 43 P CB 1.371 33.064 31.700 -0.012 0.000 1.094 44 S N -0.595 115.109 115.700 0.007 0.000 2.585 44 S HA 0.526 4.996 4.470 0.000 0.000 0.277 44 S C 0.812 175.409 174.600 -0.004 0.000 1.241 44 S CA 0.446 58.655 58.200 0.014 0.000 1.041 44 S CB -0.790 62.434 63.200 0.040 0.000 0.987 44 S HN 0.884 nan 8.310 nan 0.000 0.512 45 G N 2.014 110.808 108.800 -0.010 0.000 2.272 45 G HA2 -0.152 3.808 3.960 0.000 0.000 0.280 45 G HA3 -0.152 3.808 3.960 0.000 0.000 0.280 45 G C -0.356 174.518 174.900 -0.044 0.000 1.067 45 G CA 0.232 45.321 45.100 -0.018 0.000 0.902 45 G HN 1.111 nan 8.290 nan 0.000 0.500 46 V N 0.399 120.260 119.914 -0.088 0.000 2.569 46 V HA 0.355 4.475 4.120 0.000 0.000 0.301 46 V C -0.306 175.677 176.094 -0.184 0.000 1.044 46 V CA -1.390 60.847 62.300 -0.104 0.000 0.874 46 V CB 1.907 33.677 31.823 -0.088 0.000 1.002 46 V HN 0.294 nan 8.190 nan 0.000 0.424 47 D N 2.465 122.787 120.400 -0.130 0.000 2.399 47 D HA 0.113 4.753 4.640 0.000 0.000 0.241 47 D C 0.643 176.867 176.300 -0.126 0.000 1.133 47 D CA 0.151 54.070 54.000 -0.135 0.000 0.890 47 D CB 1.034 41.809 40.800 -0.043 0.000 1.201 47 D HN 0.530 nan 8.370 nan 0.000 0.432 48 Y N 0.704 121.003 120.300 -0.001 0.000 2.274 48 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 48 Y C 2.600 178.503 175.900 0.003 0.000 1.145 48 Y CA 1.310 59.413 58.100 0.006 0.000 1.203 48 Y CB -0.393 38.069 38.460 0.003 0.000 0.984 48 Y HN 0.363 nan 8.280 nan 0.000 0.533 49 S N -0.928 114.853 115.700 0.136 0.000 2.481 49 S HA -0.067 4.403 4.470 0.000 0.000 0.231 49 S C 1.462 176.090 174.600 0.047 0.000 0.996 49 S CA 1.057 59.303 58.200 0.077 0.000 0.942 49 S CB -0.310 62.920 63.200 0.049 0.000 0.768 49 S HN 0.319 nan 8.310 nan 0.000 0.520 50 I N 0.254 120.843 120.570 0.032 0.000 4.181 50 I HA 0.369 4.539 4.170 0.000 0.000 0.331 50 I C 0.836 176.962 176.117 0.016 0.000 1.312 50 I CA -0.124 61.186 61.300 0.016 0.000 1.146 50 I CB -0.982 37.019 38.000 0.002 0.000 1.074 50 I HN 0.386 nan 8.210 nan 0.000 0.402 51 M N 2.874 122.487 119.600 0.022 0.000 2.284 51 M HA 0.029 4.509 4.480 0.000 0.000 0.351 51 M C 0.397 176.718 176.300 0.036 0.000 1.443 51 M CA 0.787 56.101 55.300 0.023 0.000 1.031 51 M CB 0.256 32.879 32.600 0.038 0.000 1.893 51 M HN 0.348 nan 8.290 nan 0.000 0.456 52 T N 1.672 116.242 114.554 0.025 0.000 2.907 52 T HA 0.694 5.044 4.350 0.000 0.000 0.290 52 T C 0.787 175.503 174.700 0.026 0.000 1.066 52 T CA -0.477 61.639 62.100 0.027 0.000 1.012 52 T CB 1.556 70.435 68.868 0.018 0.000 1.184 52 T HN 0.676 nan 8.240 nan 0.000 0.522 53 A N 0.639 123.475 122.820 0.026 0.000 1.948 53 A HA -0.088 4.232 4.320 0.000 0.000 0.220 53 A C 1.810 179.404 177.584 0.016 0.000 1.177 53 A CA 1.836 53.888 52.037 0.025 0.000 0.636 53 A CB -1.059 17.955 19.000 0.023 0.000 0.815 53 A HN 0.897 nan 8.150 nan 0.000 0.449 54 D N -0.042 120.364 120.400 0.011 0.000 2.348 54 D HA -0.075 4.565 4.640 0.000 0.000 0.216 54 D C 0.652 176.953 176.300 0.002 0.000 0.970 54 D CA 0.822 54.824 54.000 0.004 0.000 0.889 54 D CB -0.230 40.572 40.800 0.003 0.000 0.912 54 D HN 0.392 nan 8.370 nan 0.000 0.524 55 D N -0.135 120.268 120.400 0.005 0.000 2.323 55 D HA -0.026 4.614 4.640 0.000 0.000 0.209 55 D C 0.948 177.248 176.300 0.001 0.000 0.973 55 D CA 0.219 54.219 54.000 0.001 0.000 0.874 55 D CB 0.157 40.957 40.800 0.000 0.000 0.930 55 D HN 0.110 nan 8.370 nan 0.000 0.521 56 M N 0.850 120.454 119.600 0.008 0.000 2.252 56 M HA 0.080 4.560 4.480 0.000 0.000 0.333 56 M C 0.143 176.436 176.300 -0.012 0.000 1.111 56 M CA -0.206 55.099 55.300 0.009 0.000 1.140 56 M CB 0.694 33.307 32.600 0.021 0.000 1.538 56 M HN -0.337 nan 8.290 nan 0.000 0.448 57 V N 3.468 123.367 119.914 -0.024 0.000 2.513 57 V HA 0.439 4.559 4.120 0.000 0.000 0.299 57 V C -0.095 175.930 176.094 -0.115 0.000 1.035 57 V CA -0.949 61.315 62.300 -0.059 0.000 0.889 57 V CB 1.921 33.710 31.823 -0.057 0.000 0.988 57 V HN 0.618 nan 8.190 nan 0.000 0.440 58 V N 5.450 125.285 119.914 -0.132 0.000 2.383 58 V HA 0.445 4.565 4.120 0.000 0.000 0.275 58 V C -0.095 175.830 176.094 -0.282 0.000 1.036 58 V CA -0.363 61.822 62.300 -0.191 0.000 0.889 58 V CB 1.413 33.165 31.823 -0.119 0.000 0.985 58 V HN 0.621 nan 8.190 nan 0.000 0.459 59 V N 3.649 123.242 119.914 -0.535 0.000 2.540 59 V HA 0.427 4.547 4.120 0.000 0.000 0.302 59 V C 0.327 176.137 176.094 -0.474 0.000 1.035 59 V CA -0.531 61.411 62.300 -0.597 0.000 0.873 59 V CB 2.071 33.310 31.823 -0.973 0.000 0.992 59 V HN 0.875 nan 8.190 nan 0.000 0.428 60 S N 3.693 119.283 115.700 -0.183 0.000 2.531 60 S HA 0.304 4.774 4.470 0.000 0.000 0.279 60 S C 1.116 175.782 174.600 0.111 0.000 1.305 60 S CA -0.371 57.807 58.200 -0.037 0.000 1.058 60 S CB 0.233 63.425 63.200 -0.013 0.000 0.899 60 S HN 0.529 nan 8.310 nan 0.000 0.493 61 I N 3.866 124.552 120.570 0.193 0.000 2.252 61 I HA -0.092 4.078 4.170 0.000 0.000 0.245 61 I C 2.564 178.805 176.117 0.206 0.000 1.102 61 I CA 1.261 62.741 61.300 0.300 0.000 1.385 61 I CB -0.264 37.864 38.000 0.214 0.000 1.064 61 I HN 0.790 nan 8.210 nan 0.000 0.414 62 E N 0.708 120.982 120.200 0.123 0.000 2.107 62 E HA -0.210 4.140 4.350 0.000 0.000 0.191 62 E C 1.992 178.634 176.600 0.069 0.000 0.982 62 E CA 1.882 58.335 56.400 0.088 0.000 0.809 62 E CB 0.165 29.895 29.700 0.051 0.000 0.756 62 E HN 0.531 nan 8.360 nan 0.000 0.459 63 T N -4.477 110.111 114.554 0.056 0.000 2.971 63 T HA 0.302 4.652 4.350 0.000 0.000 0.252 63 T C 1.448 176.162 174.700 0.023 0.000 1.022 63 T CA 0.636 62.748 62.100 0.019 0.000 0.980 63 T CB 0.788 69.656 68.868 -0.000 0.000 1.044 63 T HN 0.299 nan 8.240 nan 0.000 0.501 64 G N 1.091 109.938 108.800 0.078 0.000 2.184 64 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 64 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 64 G C -0.133 174.784 174.900 0.028 0.000 0.975 64 G CA 0.328 45.487 45.100 0.098 0.000 0.642 64 G HN 0.807 nan 8.290 nan 0.000 0.536 65 E N -0.068 120.130 120.200 -0.005 0.000 2.343 65 E HA 0.519 4.869 4.350 0.000 0.000 0.269 65 E C 0.600 177.165 176.600 -0.059 0.000 1.047 65 E CA -0.294 56.090 56.400 -0.027 0.000 0.874 65 E CB 1.444 31.129 29.700 -0.026 0.000 1.033 65 E HN 0.624 nan 8.360 nan 0.000 0.409 66 V N 6.082 125.962 119.914 -0.057 0.000 2.470 66 V HA 0.034 4.154 4.120 0.000 0.000 0.276 66 V C 0.628 176.680 176.094 -0.070 0.000 1.040 66 V CA 0.158 62.411 62.300 -0.079 0.000 1.008 66 V CB 0.902 32.691 31.823 -0.057 0.000 0.990 66 V HN 0.737 nan 8.190 nan 0.000 0.477 67 V N 5.633 125.494 119.914 -0.089 0.000 2.599 67 V HA 0.191 4.311 4.120 0.000 0.000 0.245 67 V C 0.874 176.935 176.094 -0.056 0.000 1.046 67 V CA 1.490 63.749 62.300 -0.068 0.000 1.065 67 V CB -0.152 31.625 31.823 -0.077 0.000 0.703 67 V HN 0.970 nan 8.190 nan 0.000 0.464 68 E N -1.510 118.652 120.200 -0.063 0.000 2.372 68 E HA 0.515 4.865 4.350 0.000 0.000 0.279 68 E C -0.683 175.889 176.600 -0.047 0.000 0.946 68 E CA 0.145 56.516 56.400 -0.047 0.000 0.769 68 E CB 2.112 31.788 29.700 -0.041 0.000 1.230 68 E HN 0.322 nan 8.360 nan 0.000 0.442 69 G N 0.805 109.585 108.800 -0.033 0.000 2.453 69 G HA2 0.295 4.255 3.960 0.000 0.000 0.665 69 G HA3 0.295 4.255 3.960 0.000 0.000 0.665 69 G C -0.127 174.760 174.900 -0.022 0.000 1.411 69 G CA -0.104 44.979 45.100 -0.028 0.000 0.889 69 G HN 0.704 nan 8.290 nan 0.000 0.651 70 A N 0.707 123.517 122.820 -0.016 0.000 2.014 70 A HA 0.438 4.758 4.320 0.000 0.000 0.210 70 A C 1.373 178.950 177.584 -0.011 0.000 1.188 70 A CA 1.233 53.263 52.037 -0.013 0.000 0.731 70 A CB -0.031 18.963 19.000 -0.009 0.000 0.858 70 A HN 0.533 nan 8.150 nan 0.000 0.464 71 K N 1.094 121.487 120.400 -0.012 0.000 2.219 71 K HA 0.155 4.475 4.320 0.000 0.000 0.258 71 K C -0.062 176.533 176.600 -0.008 0.000 1.008 71 K CA -0.286 55.996 56.287 -0.009 0.000 0.928 71 K CB 0.627 33.121 32.500 -0.010 0.000 0.983 71 K HN 0.341 nan 8.250 nan 0.000 0.484 72 K N 3.601 124.000 120.400 -0.001 0.000 2.339 72 K HA 0.120 4.440 4.320 0.000 0.000 0.286 72 K C -2.104 174.502 176.600 0.010 0.000 1.050 72 K CA -1.357 54.934 56.287 0.006 0.000 0.956 72 K CB 0.572 33.081 32.500 0.015 0.000 0.990 72 K HN 0.254 nan 8.250 nan 0.000 0.475 73 P HA -0.060 nan 4.420 nan 0.000 0.272 73 P C -0.476 176.852 177.300 0.047 0.000 1.240 73 P CA -0.325 62.786 63.100 0.019 0.000 0.791 73 P CB 0.875 32.581 31.700 0.009 0.000 0.978 74 S N 0.452 116.186 115.700 0.057 0.000 2.558 74 S HA -0.026 4.444 4.470 0.000 0.000 0.291 74 S C 1.665 176.337 174.600 0.121 0.000 1.306 74 S CA 0.270 58.522 58.200 0.086 0.000 1.056 74 S CB -0.357 62.896 63.200 0.089 0.000 0.836 74 S HN 0.519 nan 8.310 nan 0.000 0.504 75 S N 2.413 118.195 115.700 0.136 0.000 2.474 75 S HA -0.065 4.405 4.470 0.000 0.000 0.235 75 S C 0.837 175.554 174.600 0.196 0.000 0.997 75 S CA 0.915 59.208 58.200 0.155 0.000 0.949 75 S CB -0.211 63.081 63.200 0.154 0.000 0.766 75 S HN 0.789 nan 8.310 nan 0.000 0.517 76 D N 1.330 121.868 120.400 0.230 0.000 2.340 76 D HA 0.098 4.738 4.640 0.000 0.000 0.220 76 D C 1.384 177.891 176.300 0.344 0.000 1.039 76 D CA 0.471 54.648 54.000 0.296 0.000 0.866 76 D CB -0.269 40.764 40.800 0.389 0.000 0.913 76 D HN 0.389 nan 8.370 nan 0.000 0.523 77 T N 1.484 116.193 114.554 0.259 0.000 2.685 77 T HA -0.160 4.190 4.350 0.000 0.000 0.268 77 T C -0.798 174.117 174.700 0.358 0.000 1.034 77 T CA 1.217 63.498 62.100 0.301 0.000 1.149 77 T CB -1.008 68.019 68.868 0.265 0.000 0.860 77 T HN 0.247 nan 8.240 nan 0.000 0.449 78 P HA -0.031 nan 4.420 nan 0.000 0.217 78 P C 1.598 178.998 177.300 0.166 0.000 1.150 78 P CA 1.141 64.455 63.100 0.357 0.000 0.832 78 P CB -0.258 31.668 31.700 0.375 0.000 0.787 79 T N -1.838 112.740 114.554 0.039 0.000 2.746 79 T HA -0.175 4.175 4.350 0.000 0.000 0.267 79 T C 1.617 176.129 174.700 -0.314 0.000 1.039 79 T CA 1.205 63.156 62.100 -0.249 0.000 1.142 79 T CB -1.039 67.636 68.868 -0.322 0.000 0.866 79 T HN 0.300 nan 8.240 nan 0.000 0.444 80 H N 0.837 119.778 119.070 -0.215 0.000 2.290 80 H HA -0.035 4.521 4.556 0.000 0.000 0.298 80 H C 2.750 177.738 175.328 -0.566 0.000 1.087 80 H CA 1.792 57.603 56.048 -0.395 0.000 1.291 80 H CB -0.073 29.548 29.762 -0.235 0.000 1.369 80 H HN 0.217 nan 8.280 nan 0.000 0.492 81 R N 0.823 121.210 120.500 -0.188 0.000 2.083 81 R HA -0.131 4.209 4.340 0.000 0.000 0.237 81 R C 2.472 178.679 176.300 -0.154 0.000 1.137 81 R CA 1.158 57.222 56.100 -0.058 0.000 0.951 81 R CB -0.349 30.180 30.300 0.381 0.000 0.851 81 R HN 0.192 nan 8.270 nan 0.000 0.434 82 L N 1.125 122.101 121.223 -0.412 0.000 2.012 82 L HA -0.184 4.156 4.340 0.000 0.000 0.210 82 L C 2.034 178.491 176.870 -0.687 0.000 1.073 82 L CA 1.817 56.175 54.840 -0.803 0.000 0.748 82 L CB -0.854 40.405 42.059 -1.333 0.000 0.891 82 L HN 0.405 nan 8.230 nan 0.000 0.431 83 L N -1.382 119.404 121.223 -0.728 0.000 2.079 83 L HA -0.286 4.054 4.340 0.000 0.000 0.210 83 L C 2.611 179.067 176.870 -0.690 0.000 1.081 83 L CA 1.238 55.568 54.840 -0.851 0.000 0.752 83 L CB -0.745 40.801 42.059 -0.854 0.000 0.896 83 L HN 0.222 nan 8.230 nan 0.000 0.433 84 Y N 0.288 120.337 120.300 -0.419 0.000 2.242 84 Y HA -0.222 4.328 4.550 0.000 0.000 0.291 84 Y C 2.772 178.530 175.900 -0.237 0.000 1.137 84 Y CA 0.998 58.928 58.100 -0.283 0.000 1.181 84 Y CB -0.510 37.804 38.460 -0.242 0.000 0.989 84 Y HN 0.243 nan 8.280 nan 0.000 0.527 85 Q N -0.706 119.028 119.800 -0.110 0.000 2.046 85 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 85 Q C 2.577 178.447 176.000 -0.217 0.000 0.975 85 Q CA 1.323 57.062 55.803 -0.108 0.000 0.836 85 Q CB -0.378 28.312 28.738 -0.080 0.000 0.896 85 Q HN 0.475 nan 8.270 nan 0.000 0.428 86 A N 0.626 123.174 122.820 -0.454 0.000 1.930 86 A HA -0.070 4.250 4.320 0.000 0.000 0.217 86 A C 0.356 177.618 177.584 -0.536 0.000 1.175 86 A CA 0.886 52.537 52.037 -0.643 0.000 0.627 86 A CB -0.003 18.319 19.000 -1.129 0.000 0.815 86 A HN 0.235 nan 8.150 nan 0.000 0.443 87 F N -0.982 118.795 119.950 -0.289 0.000 2.359 87 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 87 F C -2.083 173.624 175.800 -0.154 0.000 1.084 87 F CA -2.975 54.864 58.000 -0.269 0.000 1.096 87 F CB 1.073 39.782 39.000 -0.485 0.000 1.335 87 F HN -0.010 nan 8.300 nan 0.000 0.457 88 P HA -0.173 nan 4.420 nan 0.000 0.218 88 P C 1.751 179.098 177.300 0.078 0.000 1.148 88 P CA 1.652 64.793 63.100 0.068 0.000 0.822 88 P CB 0.231 31.962 31.700 0.052 0.000 0.784 89 S N -0.183 115.564 115.700 0.079 0.000 2.423 89 S HA -0.098 4.372 4.470 0.000 0.000 0.231 89 S C 1.095 175.754 174.600 0.099 0.000 1.014 89 S CA 0.149 58.396 58.200 0.079 0.000 0.965 89 S CB -1.520 61.723 63.200 0.073 0.000 0.785 89 S HN 0.259 nan 8.310 nan 0.000 0.495 90 I N -0.898 119.729 120.570 0.094 0.000 2.638 90 I HA 0.680 4.850 4.170 0.000 0.000 0.286 90 I C 1.007 177.263 176.117 0.232 0.000 1.088 90 I CA -0.201 61.183 61.300 0.140 0.000 1.397 90 I CB 1.003 39.001 38.000 -0.003 0.000 1.414 90 I HN 0.094 nan 8.210 nan 0.000 0.566 91 G N 3.712 112.662 108.800 0.250 0.000 3.104 91 G HA2 0.562 4.522 3.960 0.000 0.000 0.237 91 G HA3 0.562 4.522 3.960 0.000 0.000 0.237 91 G C 0.262 175.354 174.900 0.321 0.000 1.035 91 G CA 0.197 45.441 45.100 0.240 0.000 0.844 91 G HN 1.059 nan 8.290 nan 0.000 0.531 92 G N -0.107 108.911 108.800 0.364 0.000 2.742 92 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 92 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 92 G C -1.696 173.388 174.900 0.307 0.000 1.436 92 G CA -0.614 44.697 45.100 0.352 0.000 0.928 92 G HN 0.124 nan 8.290 nan 0.000 0.520 93 I N 0.688 121.436 120.570 0.297 0.000 2.647 93 I HA 0.553 4.723 4.170 0.000 0.000 0.295 93 I C -0.688 175.595 176.117 0.277 0.000 1.078 93 I CA -1.222 60.203 61.300 0.210 0.000 1.048 93 I CB 2.617 40.554 38.000 -0.106 0.000 1.239 93 I HN 0.193 nan 8.210 nan 0.000 0.421 94 V N 4.139 124.189 119.914 0.227 0.000 2.588 94 V HA 0.402 4.522 4.120 0.000 0.000 0.304 94 V C -1.167 175.008 176.094 0.135 0.000 1.042 94 V CA -0.617 61.802 62.300 0.198 0.000 0.877 94 V CB 1.903 33.799 31.823 0.121 0.000 0.996 94 V HN 0.690 nan 8.190 nan 0.000 0.425 95 H N 2.881 121.938 119.070 -0.021 0.000 2.609 95 H HA 0.820 5.376 4.556 0.000 0.000 0.344 95 H C -0.274 174.959 175.328 -0.158 0.000 1.040 95 H CA 0.253 56.100 56.048 -0.334 0.000 1.216 95 H CB 1.929 31.371 29.762 -0.533 0.000 1.529 95 H HN 0.865 nan 8.280 nan 0.000 0.519 96 T N 0.746 114.871 114.554 -0.715 0.000 2.681 96 T HA 0.324 4.674 4.350 0.000 0.000 0.296 96 T C -0.526 173.995 174.700 -0.298 0.000 1.157 96 T CA -0.855 60.985 62.100 -0.433 0.000 1.025 96 T CB 1.276 70.072 68.868 -0.119 0.000 1.441 96 T HN 0.804 nan 8.240 nan 0.000 0.504 97 H N 0.810 119.750 119.070 -0.217 0.000 2.587 97 H HA 0.380 4.936 4.556 0.000 0.000 0.245 97 H C 0.406 175.731 175.328 -0.005 0.000 1.238 97 H CA -0.684 55.282 56.048 -0.137 0.000 0.963 97 H CB 0.330 29.978 29.762 -0.191 0.000 1.904 97 H HN 0.777 nan 8.280 nan 0.000 0.584 98 S N 0.342 116.096 115.700 0.089 0.000 2.575 98 S HA -0.042 4.428 4.470 0.000 0.000 0.295 98 S C 1.385 176.022 174.600 0.063 0.000 1.267 98 S CA -0.420 57.833 58.200 0.089 0.000 1.074 98 S CB 1.378 64.617 63.200 0.066 0.000 0.829 98 S HN 0.506 nan 8.310 nan 0.000 0.497 99 R N 2.380 122.897 120.500 0.030 0.000 2.168 99 R HA -0.244 4.096 4.340 0.000 0.000 0.242 99 R C 1.949 178.121 176.300 -0.214 0.000 1.123 99 R CA 2.846 58.869 56.100 -0.129 0.000 0.928 99 R CB -0.797 29.341 30.300 -0.270 0.000 0.873 99 R HN 0.902 nan 8.270 nan 0.000 0.434 100 H N -1.140 118.030 119.070 0.167 0.000 2.395 100 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 100 H C 1.894 177.365 175.328 0.240 0.000 1.070 100 H CA 1.121 57.291 56.048 0.204 0.000 1.356 100 H CB -0.134 29.807 29.762 0.300 0.000 1.401 100 H HN 0.369 nan 8.280 nan 0.000 0.524 101 A N 0.213 123.167 122.820 0.223 0.000 1.930 101 A HA -0.166 4.154 4.320 0.000 0.000 0.217 101 A C 2.261 179.917 177.584 0.120 0.000 1.175 101 A CA 1.949 54.067 52.037 0.136 0.000 0.627 101 A CB -0.838 18.172 19.000 0.017 0.000 0.815 101 A HN 0.405 nan 8.150 nan 0.000 0.443 102 T N 0.089 114.674 114.554 0.052 0.000 2.951 102 T HA -0.010 4.340 4.350 0.000 0.000 0.268 102 T C 1.722 176.419 174.700 -0.005 0.000 1.073 102 T CA 1.199 63.290 62.100 -0.015 0.000 1.134 102 T CB -0.338 68.483 68.868 -0.078 0.000 0.884 102 T HN 0.416 nan 8.240 nan 0.000 0.479 103 I N -0.551 120.025 120.570 0.010 0.000 2.226 103 I HA -0.170 4.000 4.170 0.000 0.000 0.245 103 I C 2.125 178.200 176.117 -0.069 0.000 1.100 103 I CA 1.393 62.656 61.300 -0.062 0.000 1.374 103 I CB -0.194 37.743 38.000 -0.105 0.000 1.057 103 I HN 0.327 nan 8.210 nan 0.000 0.413 104 W N 0.431 121.678 121.300 -0.089 0.000 2.381 104 W HA -0.142 4.518 4.660 -0.000 0.000 0.301 104 W C 2.717 179.159 176.519 -0.128 0.000 1.205 104 W CA 1.389 58.671 57.345 -0.105 0.000 1.285 104 W CB -0.527 28.874 29.460 -0.097 0.000 1.133 104 W HN 0.060 nan 8.180 nan 0.000 0.521 105 A N -0.253 122.639 122.820 0.119 0.000 1.933 105 A HA -0.249 4.071 4.320 0.000 0.000 0.218 105 A C 1.852 179.382 177.584 -0.090 0.000 1.175 105 A CA 1.699 53.741 52.037 0.008 0.000 0.628 105 A CB -0.739 18.275 19.000 0.024 0.000 0.814 105 A HN 0.424 nan 8.150 nan 0.000 0.444 106 Q N -0.977 118.781 119.800 -0.070 0.000 2.230 106 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 106 Q C 2.170 178.093 176.000 -0.129 0.000 0.963 106 Q CA 1.004 56.756 55.803 -0.084 0.000 0.866 106 Q CB -0.252 28.447 28.738 -0.066 0.000 0.931 106 Q HN 0.682 nan 8.270 nan 0.000 0.452 107 A N 0.127 122.861 122.820 -0.144 0.000 2.167 107 A HA 0.186 4.506 4.320 0.000 0.000 0.214 107 A C 1.495 178.972 177.584 -0.179 0.000 1.151 107 A CA 0.811 52.755 52.037 -0.154 0.000 0.735 107 A CB -0.430 18.445 19.000 -0.208 0.000 0.802 107 A HN 0.439 nan 8.150 nan 0.000 0.467 108 G N -0.868 107.735 108.800 -0.328 0.000 2.221 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 108 G C -0.136 174.697 174.900 -0.111 0.000 1.041 108 G CA 0.517 45.309 45.100 -0.513 0.000 0.807 108 G HN 0.675 nan 8.290 nan 0.000 0.502 109 Q N -0.309 119.503 119.800 0.021 0.000 2.365 109 Q HA 0.625 4.965 4.340 0.000 0.000 0.269 109 Q C -0.202 175.938 176.000 0.232 0.000 1.061 109 Q CA -0.665 55.237 55.803 0.165 0.000 0.816 109 Q CB 1.955 30.830 28.738 0.229 0.000 1.325 109 Q HN 0.219 nan 8.270 nan 0.000 0.446 110 S N 1.385 117.150 115.700 0.108 0.000 2.601 110 S HA 0.385 4.855 4.470 0.000 0.000 0.271 110 S C 0.090 174.549 174.600 -0.235 0.000 1.305 110 S CA -0.516 57.651 58.200 -0.055 0.000 1.022 110 S CB 0.407 63.563 63.200 -0.073 0.000 0.940 110 S HN 0.375 nan 8.310 nan 0.000 0.525 111 I N 4.856 125.108 120.570 -0.530 0.000 2.301 111 I HA 0.254 4.424 4.170 0.000 0.000 0.292 111 I C -1.950 173.938 176.117 -0.382 0.000 1.046 111 I CA -2.121 58.649 61.300 -0.884 0.000 1.282 111 I CB 0.940 38.330 38.000 -1.016 0.000 1.409 111 I HN 0.329 nan 8.210 nan 0.000 0.484 112 P HA 0.161 nan 4.420 nan 0.000 0.277 112 P C -0.772 176.363 177.300 -0.275 0.000 1.240 112 P CA -0.494 62.492 63.100 -0.189 0.000 0.798 112 P CB 1.242 32.878 31.700 -0.106 0.000 0.979 113 A N 2.064 124.614 122.820 -0.449 0.000 2.350 113 A HA 0.423 4.743 4.320 0.000 0.000 0.293 113 A C 1.058 178.437 177.584 -0.342 0.000 1.231 113 A CA 0.057 51.618 52.037 -0.794 0.000 0.883 113 A CB -0.673 17.878 19.000 -0.749 0.000 1.133 113 A HN 0.624 nan 8.150 nan 0.000 0.533 114 T N -0.463 113.955 114.554 -0.227 0.000 3.111 114 T HA 0.525 4.875 4.350 0.000 0.000 0.284 114 T C 0.481 175.150 174.700 -0.053 0.000 0.983 114 T CA 0.360 62.402 62.100 -0.097 0.000 0.900 114 T CB 0.085 68.928 68.868 -0.042 0.000 1.132 114 T HN 1.340 nan 8.240 nan 0.000 0.531 115 G N 0.464 109.230 108.800 -0.056 0.000 2.704 115 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 115 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 115 G C 0.589 175.466 174.900 -0.037 0.000 1.421 115 G CA -0.015 45.072 45.100 -0.021 0.000 0.870 115 G HN 0.108 nan 8.290 nan 0.000 0.492 116 T N -2.203 112.273 114.554 -0.130 0.000 2.915 116 T HA -0.100 4.250 4.350 0.000 0.000 0.269 116 T C 2.164 176.794 174.700 -0.116 0.000 1.071 116 T CA 2.327 64.216 62.100 -0.351 0.000 1.132 116 T CB -0.430 67.964 68.868 -0.790 0.000 0.878 116 T HN 0.355 nan 8.240 nan 0.000 0.479 117 T N 1.111 115.679 114.554 0.023 0.000 2.652 117 T HA -0.168 4.182 4.350 0.000 0.000 0.267 117 T C 1.616 176.500 174.700 0.307 0.000 1.039 117 T CA 1.922 64.115 62.100 0.154 0.000 1.153 117 T CB -0.671 68.272 68.868 0.125 0.000 0.863 117 T HN 0.794 nan 8.240 nan 0.000 0.428 118 H N 0.649 119.810 119.070 0.151 0.000 2.353 118 H HA 0.015 4.571 4.556 0.000 0.000 0.300 118 H C 2.324 177.829 175.328 0.294 0.000 1.090 118 H CA 1.131 57.312 56.048 0.221 0.000 1.327 118 H CB -0.206 29.599 29.762 0.073 0.000 1.383 118 H HN 0.346 nan 8.280 nan 0.000 0.508 119 A N 0.667 123.719 122.820 0.386 0.000 2.019 119 A HA -0.196 4.124 4.320 0.000 0.000 0.219 119 A C 2.039 179.843 177.584 0.368 0.000 1.164 119 A CA 1.596 53.840 52.037 0.346 0.000 0.644 119 A CB -0.323 18.800 19.000 0.205 0.000 0.805 119 A HN 0.545 nan 8.150 nan 0.000 0.449 120 N N -1.726 117.138 118.700 0.273 0.000 2.459 120 N HA -0.064 4.676 4.740 0.000 0.000 0.181 120 N C 0.680 176.098 175.510 -0.154 0.000 1.046 120 N CA 1.266 54.353 53.050 0.062 0.000 0.904 120 N CB -0.242 38.223 38.487 -0.037 0.000 0.964 120 N HN 0.717 nan 8.380 nan 0.000 0.444 121 Y N -2.048 118.338 120.300 0.144 0.000 2.512 121 Y HA 0.329 4.879 4.550 -0.000 0.000 0.268 121 Y C -0.300 175.325 175.900 -0.458 0.000 1.102 121 Y CA -0.331 57.667 58.100 -0.170 0.000 1.261 121 Y CB 0.555 38.826 38.460 -0.316 0.000 1.250 121 Y HN -0.202 nan 8.280 nan 0.000 0.506 122 F N -0.625 119.480 119.950 0.258 0.000 2.496 122 F HA 0.275 4.802 4.527 -0.000 0.000 0.341 122 F C -0.617 175.227 175.800 0.074 0.000 1.134 122 F CA -1.459 56.584 58.000 0.071 0.000 0.968 122 F CB 0.742 39.670 39.000 -0.120 0.000 1.205 122 F HN -0.173 nan 8.300 nan 0.000 0.436 123 Y N 3.637 123.673 120.300 -0.439 0.000 2.758 123 Y HA 0.477 5.027 4.550 0.000 0.000 0.351 123 Y C 0.570 176.321 175.900 -0.247 0.000 1.214 123 Y CA 0.139 57.860 58.100 -0.632 0.000 1.983 123 Y CB -0.535 37.130 38.460 -1.325 0.000 2.062 123 Y HN 0.767 nan 8.280 nan 0.000 0.416 124 G N 1.143 109.923 108.800 -0.033 0.000 2.331 124 G HA2 -0.148 3.812 3.960 0.000 0.000 0.479 124 G HA3 -0.148 3.812 3.960 0.000 0.000 0.479 124 G C -0.698 174.184 174.900 -0.031 0.000 1.262 124 G CA -0.701 44.307 45.100 -0.153 0.000 1.029 124 G HN 0.290 nan 8.290 nan 0.000 0.487 125 T N 0.877 115.355 114.554 -0.127 0.000 2.902 125 T HA 0.392 4.742 4.350 0.000 0.000 0.301 125 T C 0.944 175.569 174.700 -0.124 0.000 1.012 125 T CA 0.461 62.492 62.100 -0.115 0.000 1.151 125 T CB 0.255 69.034 68.868 -0.148 0.000 0.946 125 T HN 0.527 nan 8.240 nan 0.000 0.542 126 I N 7.177 127.648 120.570 -0.166 0.000 2.322 126 I HA 0.197 4.367 4.170 0.000 0.000 0.292 126 I C -1.643 174.331 176.117 -0.238 0.000 1.060 126 I CA -2.257 58.872 61.300 -0.286 0.000 1.309 126 I CB 0.676 38.350 38.000 -0.544 0.000 1.415 126 I HN 0.357 nan 8.210 nan 0.000 0.492 127 P HA -0.018 nan 4.420 nan 0.000 0.271 127 P C -0.691 176.581 177.300 -0.047 0.000 1.216 127 P CA -0.298 62.718 63.100 -0.140 0.000 0.776 127 P CB 1.291 32.862 31.700 -0.215 0.000 0.881 128 C N 4.185 123.478 119.300 -0.012 0.000 2.355 128 C HA 0.537 4.997 4.460 0.000 0.000 0.332 128 C C 1.025 176.069 174.990 0.090 0.000 1.255 128 C CA 0.045 59.088 59.018 0.042 0.000 1.792 128 C CB 0.240 27.998 27.740 0.030 0.000 2.300 128 C HN 0.787 nan 8.230 nan 0.000 0.515 129 T N 3.297 117.934 114.554 0.138 0.000 2.813 129 T HA 0.406 4.756 4.350 0.000 0.000 0.297 129 T C 0.338 175.156 174.700 0.197 0.000 1.036 129 T CA -0.456 61.735 62.100 0.152 0.000 1.044 129 T CB 0.423 69.379 68.868 0.147 0.000 0.993 129 T HN 0.978 nan 8.240 nan 0.000 0.535 130 R N 0.742 121.321 120.500 0.132 0.000 2.738 130 R HA 0.405 4.745 4.340 0.000 0.000 0.275 130 R C -0.228 176.081 176.300 0.015 0.000 1.121 130 R CA -0.773 55.381 56.100 0.090 0.000 1.207 130 R CB 0.125 30.448 30.300 0.037 0.000 1.141 130 R HN 0.602 nan 8.270 nan 0.000 0.571 131 K N 0.649 120.935 120.400 -0.190 0.000 2.258 131 K HA 0.121 4.441 4.320 0.000 0.000 0.264 131 K C -0.057 176.494 176.600 -0.080 0.000 1.007 131 K CA -0.128 55.982 56.287 -0.295 0.000 0.941 131 K CB 0.660 32.911 32.500 -0.415 0.000 0.966 131 K HN 0.412 nan 8.250 nan 0.000 0.480 132 M N 1.317 120.907 119.600 -0.015 0.000 2.255 132 M HA 0.080 4.560 4.480 0.000 0.000 0.336 132 M C 0.662 176.971 176.300 0.015 0.000 1.135 132 M CA -0.385 54.934 55.300 0.032 0.000 1.145 132 M CB 1.183 33.846 32.600 0.105 0.000 1.473 132 M HN 0.716 nan 8.290 nan 0.000 0.462 133 T N -2.748 111.820 114.554 0.023 0.000 2.828 133 T HA 0.132 4.482 4.350 0.000 0.000 0.290 133 T C 0.626 175.340 174.700 0.023 0.000 1.019 133 T CA -0.839 61.270 62.100 0.015 0.000 1.031 133 T CB 0.715 69.593 68.868 0.016 0.000 1.001 133 T HN 0.591 nan 8.240 nan 0.000 0.531 134 D N 0.983 121.390 120.400 0.011 0.000 2.117 134 D HA -0.086 4.554 4.640 0.000 0.000 0.197 134 D C 2.351 178.663 176.300 0.020 0.000 0.987 134 D CA 1.628 55.633 54.000 0.008 0.000 0.829 134 D CB -0.635 40.164 40.800 -0.001 0.000 0.961 134 D HN 0.757 nan 8.370 nan 0.000 0.460 135 A N 1.100 123.935 122.820 0.025 0.000 1.933 135 A HA -0.210 4.110 4.320 0.000 0.000 0.218 135 A C 2.099 179.716 177.584 0.055 0.000 1.175 135 A CA 1.456 53.513 52.037 0.033 0.000 0.628 135 A CB -0.478 18.538 19.000 0.028 0.000 0.814 135 A HN 0.196 nan 8.150 nan 0.000 0.444 136 E N -0.446 119.794 120.200 0.067 0.000 2.072 136 E HA -0.118 4.232 4.350 0.000 0.000 0.191 136 E C 1.860 178.556 176.600 0.160 0.000 0.985 136 E CA 1.199 57.661 56.400 0.102 0.000 0.801 136 E CB -0.234 29.520 29.700 0.090 0.000 0.750 136 E HN 0.701 nan 8.360 nan 0.000 0.452 137 I N 1.465 122.117 120.570 0.136 0.000 2.315 137 I HA -0.205 3.965 4.170 0.000 0.000 0.248 137 I C 1.579 177.726 176.117 0.050 0.000 1.117 137 I CA 0.695 62.072 61.300 0.128 0.000 1.404 137 I CB -0.114 37.887 38.000 0.002 0.000 1.071 137 I HN 0.051 nan 8.210 nan 0.000 0.419 138 N N 0.836 119.558 118.700 0.037 0.000 2.398 138 N HA 0.051 4.791 4.740 0.000 0.000 0.188 138 N C 0.912 176.451 175.510 0.048 0.000 1.122 138 N CA 0.428 53.490 53.050 0.020 0.000 0.866 138 N CB 0.394 38.884 38.487 0.005 0.000 0.970 138 N HN 0.360 nan 8.380 nan 0.000 0.462 139 G N 0.408 109.258 108.800 0.084 0.000 3.329 139 G HA2 0.128 4.088 3.960 0.000 0.000 0.180 139 G HA3 0.128 4.088 3.960 0.000 0.000 0.180 139 G C -0.260 174.711 174.900 0.118 0.000 1.640 139 G CA -0.302 44.848 45.100 0.083 0.000 1.018 139 G HN 0.075 nan 8.290 nan 0.000 0.581 140 E N 0.616 120.897 120.200 0.135 0.000 1.932 140 E HA 0.182 4.532 4.350 0.000 0.000 0.259 140 E C 0.334 177.083 176.600 0.248 0.000 1.099 140 E CA -0.495 56.005 56.400 0.167 0.000 0.970 140 E CB 0.458 30.228 29.700 0.116 0.000 1.143 140 E HN 0.444 nan 8.360 nan 0.000 0.441 141 Y N 3.039 123.401 120.300 0.104 0.000 2.002 141 Y HA -0.388 4.162 4.550 -0.000 0.000 0.268 141 Y C 1.559 177.529 175.900 0.116 0.000 1.177 141 Y CA 2.453 60.610 58.100 0.096 0.000 1.111 141 Y CB 0.026 38.531 38.460 0.075 0.000 0.952 141 Y HN 0.386 nan 8.280 nan 0.000 0.491 142 E N -0.467 119.700 120.200 -0.056 0.000 2.085 142 E HA -0.256 4.094 4.350 0.000 0.000 0.194 142 E C 2.136 178.699 176.600 -0.062 0.000 0.994 142 E CA 1.594 57.910 56.400 -0.141 0.000 0.801 142 E CB -0.958 28.780 29.700 0.064 0.000 0.743 142 E HN 0.738 nan 8.360 nan 0.000 0.453 143 W N 1.415 122.658 121.300 -0.094 0.000 2.358 143 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 143 W C 1.669 178.112 176.519 -0.127 0.000 1.208 143 W CA 1.618 58.906 57.345 -0.096 0.000 1.274 143 W CB 0.009 29.444 29.460 -0.043 0.000 1.138 143 W HN 0.103 nan 8.180 nan 0.000 0.515 144 E N -0.061 120.181 120.200 0.070 0.000 2.106 144 E HA -0.144 4.206 4.350 0.000 0.000 0.192 144 E C 2.166 178.667 176.600 -0.164 0.000 0.984 144 E CA 2.246 58.636 56.400 -0.017 0.000 0.806 144 E CB -0.572 29.184 29.700 0.093 0.000 0.750 144 E HN 0.009 nan 8.360 nan 0.000 0.458 145 T N -0.708 113.698 114.554 -0.247 0.000 2.759 145 T HA -0.154 4.196 4.350 0.000 0.000 0.269 145 T C 1.733 176.199 174.700 -0.389 0.000 1.042 145 T CA 1.313 63.231 62.100 -0.304 0.000 1.140 145 T CB -0.662 67.963 68.868 -0.404 0.000 0.864 145 T HN 0.402 nan 8.240 nan 0.000 0.455 146 G N 2.006 110.510 108.800 -0.494 0.000 2.421 146 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 146 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 146 G C 1.672 176.251 174.900 -0.535 0.000 1.171 146 G CA 0.597 45.326 45.100 -0.618 0.000 0.775 146 G HN 0.392 nan 8.290 nan 0.000 0.543 147 N N 0.485 118.900 118.700 -0.475 0.000 2.069 147 N HA -0.114 4.626 4.740 0.000 0.000 0.191 147 N C 2.352 177.740 175.510 -0.203 0.000 1.031 147 N CA 1.274 54.125 53.050 -0.332 0.000 0.852 147 N CB -0.608 37.751 38.487 -0.214 0.000 1.018 147 N HN 0.183 nan 8.380 nan 0.000 0.423 148 V N 1.807 121.628 119.914 -0.155 0.000 2.407 148 V HA -0.172 3.948 4.120 0.000 0.000 0.248 148 V C 2.299 178.372 176.094 -0.035 0.000 1.055 148 V CA 1.115 63.374 62.300 -0.067 0.000 1.049 148 V CB -0.372 31.431 31.823 -0.035 0.000 0.662 148 V HN 0.225 nan 8.190 nan 0.000 0.455 149 I N -0.560 119.948 120.570 -0.103 0.000 2.142 149 I HA -0.215 3.955 4.170 0.000 0.000 0.240 149 I C 2.409 178.553 176.117 0.046 0.000 1.078 149 I CA 1.333 62.623 61.300 -0.015 0.000 1.343 149 I CB -0.422 37.473 38.000 -0.175 0.000 1.046 149 I HN 0.130 nan 8.210 nan 0.000 0.405 150 V N 0.788 120.615 119.914 -0.145 0.000 2.287 150 V HA -0.340 3.780 4.120 0.000 0.000 0.248 150 V C 2.515 178.647 176.094 0.063 0.000 1.053 150 V CA 2.288 64.520 62.300 -0.113 0.000 1.027 150 V CB -0.706 30.899 31.823 -0.363 0.000 0.646 150 V HN 0.522 nan 8.190 nan 0.000 0.447 151 E N -0.233 119.976 120.200 0.015 0.000 2.110 151 E HA -0.231 4.119 4.350 0.000 0.000 0.193 151 E C 2.167 178.835 176.600 0.114 0.000 0.988 151 E CA 1.819 58.248 56.400 0.048 0.000 0.804 151 E CB -0.092 29.616 29.700 0.013 0.000 0.745 151 E HN 0.654 nan 8.360 nan 0.000 0.458 152 T N 0.370 115.027 114.554 0.172 0.000 2.708 152 T HA -0.130 4.220 4.350 0.000 0.000 0.266 152 T C 1.392 176.222 174.700 0.217 0.000 1.037 152 T CA 1.325 63.539 62.100 0.190 0.000 1.146 152 T CB -0.350 68.661 68.868 0.239 0.000 0.865 152 T HN 0.155 nan 8.240 nan 0.000 0.435 153 F N 1.572 121.568 119.950 0.078 0.000 2.146 153 F HA 0.034 4.561 4.527 0.000 0.000 0.298 153 F C 2.467 178.301 175.800 0.057 0.000 1.096 153 F CA 0.622 58.669 58.000 0.078 0.000 1.275 153 F CB -0.650 38.429 39.000 0.133 0.000 1.008 153 F HN 0.230 nan 8.300 nan 0.000 0.480 154 E N 0.214 120.568 120.200 0.257 0.000 2.038 154 E HA -0.220 4.130 4.350 0.000 0.000 0.195 154 E C 2.055 178.702 176.600 0.079 0.000 1.000 154 E CA 1.366 57.852 56.400 0.142 0.000 0.803 154 E CB -0.216 29.544 29.700 0.101 0.000 0.750 154 E HN 0.357 nan 8.360 nan 0.000 0.448 155 K N 0.336 120.774 120.400 0.064 0.000 2.362 155 K HA -0.103 4.217 4.320 0.000 0.000 0.200 155 K C 1.665 178.270 176.600 0.008 0.000 1.046 155 K CA 0.734 57.039 56.287 0.031 0.000 0.952 155 K CB 0.091 32.608 32.500 0.028 0.000 0.753 155 K HN 0.161 nan 8.250 nan 0.000 0.466 156 Q N -0.508 119.289 119.800 -0.005 0.000 2.282 156 Q HA 0.101 4.441 4.340 0.000 0.000 0.206 156 Q C 0.280 176.244 176.000 -0.061 0.000 0.878 156 Q CA 0.062 55.836 55.803 -0.049 0.000 0.944 156 Q CB 1.158 29.839 28.738 -0.095 0.000 1.100 156 Q HN 0.399 nan 8.270 nan 0.000 0.509 157 G N 2.577 111.363 108.800 -0.023 0.000 2.295 157 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 157 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 157 G C -0.127 174.746 174.900 -0.045 0.000 1.055 157 G CA 0.412 45.501 45.100 -0.018 0.000 0.922 157 G HN 0.488 nan 8.290 nan 0.000 0.503 158 I N -0.828 119.709 120.570 -0.054 0.000 2.404 158 I HA 0.585 4.755 4.170 0.000 0.000 0.293 158 I C -0.769 175.385 176.117 0.061 0.000 0.992 158 I CA -1.113 60.124 61.300 -0.105 0.000 1.149 158 I CB 1.524 39.301 38.000 -0.372 0.000 1.315 158 I HN 0.000 nan 8.210 nan 0.000 0.446 159 D N 5.808 126.243 120.400 0.060 0.000 2.316 159 D HA 0.310 4.950 4.640 0.000 0.000 0.245 159 D C 0.966 177.358 176.300 0.154 0.000 1.171 159 D CA 0.070 54.132 54.000 0.104 0.000 0.856 159 D CB 1.993 42.843 40.800 0.083 0.000 1.090 159 D HN 0.703 nan 8.370 nan 0.000 0.476 160 A N 3.866 126.704 122.820 0.031 0.000 2.076 160 A HA -0.095 4.225 4.320 0.000 0.000 0.220 160 A C 1.939 179.613 177.584 0.150 0.000 1.160 160 A CA 1.800 53.767 52.037 -0.116 0.000 0.653 160 A CB -0.356 17.762 19.000 -1.471 0.000 0.801 160 A HN 0.623 nan 8.150 nan 0.000 0.455 161 A N -1.455 121.419 122.820 0.089 0.000 2.169 161 A HA 0.035 4.355 4.320 0.000 0.000 0.212 161 A C 1.863 179.556 177.584 0.182 0.000 1.153 161 A CA 1.091 53.217 52.037 0.147 0.000 0.756 161 A CB -0.159 18.908 19.000 0.112 0.000 0.813 161 A HN 0.642 nan 8.150 nan 0.000 0.471 162 Q N -2.394 117.495 119.800 0.148 0.000 2.280 162 Q HA 0.309 4.649 4.340 0.000 0.000 0.228 162 Q C -0.327 175.650 176.000 -0.038 0.000 0.857 162 Q CA 0.073 55.912 55.803 0.060 0.000 0.939 162 Q CB 0.711 29.469 28.738 0.033 0.000 1.114 162 Q HN 0.470 nan 8.270 nan 0.000 0.514 163 M N 1.895 121.560 119.600 0.110 0.000 1.986 163 M HA 0.252 4.732 4.480 0.000 0.000 0.247 163 M C -2.515 173.873 176.300 0.146 0.000 0.851 163 M CA -2.317 53.073 55.300 0.150 0.000 0.785 163 M CB 1.471 34.135 32.600 0.106 0.000 1.554 163 M HN -0.272 nan 8.290 nan 0.000 0.361 164 P HA 0.281 nan 4.420 nan 0.000 0.254 164 P C 0.020 176.786 177.300 -0.889 0.000 1.631 164 P CA 0.451 63.108 63.100 -0.738 0.000 0.861 164 P CB -0.209 31.220 31.700 -0.453 0.000 1.663 165 G N -1.631 106.781 108.800 -0.646 0.000 2.601 165 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 165 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 165 G C -2.240 172.544 174.900 -0.193 0.000 1.456 165 G CA -0.434 44.390 45.100 -0.460 0.000 0.804 165 G HN 0.078 nan 8.290 nan 0.000 0.499 166 V N 0.151 120.028 119.914 -0.062 0.000 3.098 166 V HA 0.668 4.788 4.120 0.000 0.000 0.294 166 V C -1.564 174.599 176.094 0.115 0.000 1.351 166 V CA -0.846 61.542 62.300 0.147 0.000 0.999 166 V CB 1.997 34.094 31.823 0.456 0.000 1.104 166 V HN 0.807 nan 8.190 nan 0.000 0.438 167 L N 5.368 126.642 121.223 0.084 0.000 2.313 167 L HA 0.649 4.989 4.340 0.000 0.000 0.283 167 L C -0.607 176.345 176.870 0.136 0.000 1.013 167 L CA -0.974 53.915 54.840 0.082 0.000 0.816 167 L CB 1.866 43.935 42.059 0.017 0.000 1.236 167 L HN 0.425 nan 8.230 nan 0.000 0.419 168 V N 2.769 122.787 119.914 0.175 0.000 2.364 168 V HA 0.135 4.255 4.120 0.000 0.000 0.272 168 V C 0.499 176.729 176.094 0.227 0.000 1.036 168 V CA -0.628 61.795 62.300 0.204 0.000 0.880 168 V CB 0.728 32.688 31.823 0.229 0.000 0.991 168 V HN 0.603 nan 8.190 nan 0.000 0.460 169 H N 4.235 123.386 119.070 0.135 0.000 3.209 169 H HA -0.095 4.461 4.556 0.000 0.000 0.297 169 H C 1.283 176.692 175.328 0.135 0.000 0.936 169 H CA 1.544 57.661 56.048 0.116 0.000 1.392 169 H CB 0.451 30.268 29.762 0.092 0.000 1.349 169 H HN 0.998 nan 8.280 nan 0.000 0.568 170 S N 1.753 117.566 115.700 0.188 0.000 3.358 170 S HA -0.290 4.180 4.470 0.000 0.000 0.309 170 S C 0.888 175.581 174.600 0.156 0.000 1.247 170 S CA 1.624 59.928 58.200 0.174 0.000 0.961 170 S CB -1.528 61.825 63.200 0.255 0.000 1.074 170 S HN 0.964 nan 8.310 nan 0.000 0.625 171 H N -0.622 118.470 119.070 0.037 0.000 3.287 171 H HA 0.538 5.094 4.556 -0.000 0.000 0.151 171 H C 0.862 176.082 175.328 -0.181 0.000 1.116 171 H CA 0.375 56.418 56.048 -0.009 0.000 1.132 171 H CB 0.945 30.802 29.762 0.159 0.000 1.219 171 H HN 0.463 nan 8.280 nan 0.000 0.361 172 G N 0.143 108.943 108.800 -0.001 0.000 2.342 172 G HA2 0.252 4.212 3.960 0.000 0.000 0.297 172 G HA3 0.252 4.212 3.960 0.000 0.000 0.297 172 G C -3.128 171.754 174.900 -0.030 0.000 1.313 172 G CA -0.879 44.147 45.100 -0.124 0.000 0.830 172 G HN 0.226 nan 8.290 nan 0.000 0.506 173 P HA 0.673 nan 4.420 nan 0.000 0.284 173 P C -1.493 175.783 177.300 -0.040 0.000 1.258 173 P CA -0.400 62.700 63.100 -0.000 0.000 0.824 173 P CB 1.517 33.188 31.700 -0.049 0.000 1.038 174 F N 0.564 120.553 119.950 0.065 0.000 2.547 174 F HA 0.628 5.155 4.527 0.000 0.000 0.316 174 F C 0.246 176.022 175.800 -0.039 0.000 1.121 174 F CA -0.348 57.714 58.000 0.103 0.000 0.911 174 F CB 2.216 41.289 39.000 0.121 0.000 1.179 174 F HN 0.368 nan 8.300 nan 0.000 0.443 175 A N 2.672 125.567 122.820 0.125 0.000 2.479 175 A HA 0.942 5.262 4.320 0.000 0.000 0.296 175 A C -1.959 175.685 177.584 0.098 0.000 1.121 175 A CA -0.681 51.282 52.037 -0.124 0.000 0.743 175 A CB 1.332 20.304 19.000 -0.046 0.000 1.323 175 A HN 0.890 nan 8.150 nan 0.000 0.415 176 W N -1.081 120.268 121.300 0.082 0.000 2.961 176 W HA 0.838 5.498 4.660 -0.000 0.000 0.368 176 W C -0.060 176.490 176.519 0.051 0.000 1.213 176 W CA -0.521 56.849 57.345 0.042 0.000 1.173 176 W CB 0.552 30.005 29.460 -0.013 0.000 1.487 176 W HN 1.447 nan 8.180 nan 0.000 0.585 177 G N -0.429 108.583 108.800 0.353 0.000 2.490 177 G HA2 0.245 4.205 3.960 0.000 0.000 0.308 177 G HA3 0.245 4.205 3.960 0.000 0.000 0.308 177 G C -0.424 174.603 174.900 0.212 0.000 1.286 177 G CA -0.838 44.400 45.100 0.229 0.000 0.825 177 G HN 0.468 nan 8.290 nan 0.000 0.479 178 K N -0.209 120.280 120.400 0.148 0.000 2.211 178 K HA 0.054 4.374 4.320 0.000 0.000 0.203 178 K C 0.635 177.302 176.600 0.113 0.000 1.050 178 K CA 1.645 58.004 56.287 0.120 0.000 0.945 178 K CB -0.128 32.420 32.500 0.080 0.000 0.732 178 K HN 0.569 nan 8.250 nan 0.000 0.451 179 N N -2.919 115.845 118.700 0.106 0.000 3.277 179 N HA 0.268 5.008 4.740 0.000 0.000 0.278 179 N C 0.100 175.670 175.510 0.100 0.000 1.544 179 N CA -0.217 52.892 53.050 0.098 0.000 0.869 179 N CB 0.449 38.970 38.487 0.056 0.000 1.584 179 N HN -0.193 nan 8.380 nan 0.000 0.564 180 A N -0.314 122.563 122.820 0.095 0.000 1.908 180 A HA -0.198 4.122 4.320 0.000 0.000 0.218 180 A C 1.836 179.433 177.584 0.021 0.000 1.181 180 A CA 2.031 54.125 52.037 0.095 0.000 0.627 180 A CB -1.110 17.950 19.000 0.099 0.000 0.818 180 A HN 0.825 nan 8.150 nan 0.000 0.445 181 E N -0.512 119.663 120.200 -0.041 0.000 2.047 181 E HA -0.258 4.092 4.350 0.000 0.000 0.191 181 E C 1.719 178.126 176.600 -0.323 0.000 0.987 181 E CA 1.363 57.653 56.400 -0.183 0.000 0.799 181 E CB -0.191 29.397 29.700 -0.186 0.000 0.752 181 E HN 0.573 nan 8.360 nan 0.000 0.449 182 D N -0.178 120.118 120.400 -0.172 0.000 2.144 182 D HA -0.130 4.510 4.640 0.000 0.000 0.199 182 D C 1.748 178.044 176.300 -0.007 0.000 0.984 182 D CA 1.482 55.428 54.000 -0.090 0.000 0.834 182 D CB -0.084 40.726 40.800 0.017 0.000 0.955 182 D HN 0.267 nan 8.370 nan 0.000 0.465 183 A N -0.299 122.537 122.820 0.027 0.000 1.930 183 A HA -0.061 4.259 4.320 0.000 0.000 0.217 183 A C 2.485 180.090 177.584 0.035 0.000 1.175 183 A CA 1.300 53.380 52.037 0.072 0.000 0.627 183 A CB -0.696 18.389 19.000 0.142 0.000 0.815 183 A HN 0.201 nan 8.150 nan 0.000 0.443 184 V N -0.216 119.693 119.914 -0.009 0.000 2.407 184 V HA -0.304 3.816 4.120 0.000 0.000 0.248 184 V C 2.270 178.369 176.094 0.008 0.000 1.055 184 V CA 2.270 64.555 62.300 -0.024 0.000 1.049 184 V CB -1.156 30.628 31.823 -0.066 0.000 0.662 184 V HN 0.728 nan 8.190 nan 0.000 0.455 185 H N -0.139 118.882 119.070 -0.081 0.000 2.353 185 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 185 H C 2.302 177.544 175.328 -0.143 0.000 1.090 185 H CA 1.296 57.275 56.048 -0.114 0.000 1.327 185 H CB 0.080 29.823 29.762 -0.033 0.000 1.383 185 H HN 0.399 nan 8.280 nan 0.000 0.508 186 N N 0.725 119.452 118.700 0.046 0.000 2.223 186 N HA -0.098 4.643 4.740 0.000 0.000 0.185 186 N C 1.982 177.520 175.510 0.047 0.000 1.016 186 N CA 1.002 54.034 53.050 -0.030 0.000 0.863 186 N CB -0.277 38.162 38.487 -0.080 0.000 0.983 186 N HN 0.336 nan 8.380 nan 0.000 0.429 187 A N 1.178 124.009 122.820 0.019 0.000 1.930 187 A HA -0.090 4.230 4.320 0.000 0.000 0.217 187 A C 2.199 179.771 177.584 -0.021 0.000 1.175 187 A CA 1.113 53.154 52.037 0.007 0.000 0.627 187 A CB -0.524 18.476 19.000 -0.001 0.000 0.815 187 A HN 0.385 nan 8.150 nan 0.000 0.443 188 I N -2.400 118.136 120.570 -0.057 0.000 2.353 188 I HA -0.057 4.113 4.170 0.000 0.000 0.248 188 I C 1.855 177.917 176.117 -0.091 0.000 1.119 188 I CA 1.364 62.619 61.300 -0.075 0.000 1.417 188 I CB -0.681 37.239 38.000 -0.133 0.000 1.078 188 I HN -0.023 nan 8.210 nan 0.000 0.421 189 V N 0.871 120.693 119.914 -0.153 0.000 2.427 189 V HA -0.186 3.934 4.120 0.000 0.000 0.248 189 V C 2.564 178.623 176.094 -0.059 0.000 1.051 189 V CA 1.749 63.938 62.300 -0.186 0.000 1.048 189 V CB -0.806 30.720 31.823 -0.496 0.000 0.666 189 V HN 0.547 nan 8.190 nan 0.000 0.456 190 L N 0.858 122.077 121.223 -0.008 0.000 2.042 190 L HA -0.181 4.159 4.340 0.000 0.000 0.210 190 L C 2.375 179.143 176.870 -0.169 0.000 1.076 190 L CA 2.422 57.121 54.840 -0.234 0.000 0.749 190 L CB -0.860 41.080 42.059 -0.199 0.000 0.893 190 L HN 0.426 nan 8.230 nan 0.000 0.432 191 E N -0.466 119.702 120.200 -0.053 0.000 2.072 191 E HA -0.193 4.157 4.350 0.000 0.000 0.191 191 E C 2.024 178.671 176.600 0.078 0.000 0.985 191 E CA 1.296 57.722 56.400 0.042 0.000 0.801 191 E CB -0.152 29.590 29.700 0.070 0.000 0.750 191 E HN 0.494 nan 8.360 nan 0.000 0.452 192 E N 0.003 120.214 120.200 0.019 0.000 2.051 192 E HA -0.134 4.216 4.350 0.000 0.000 0.192 192 E C 2.285 178.933 176.600 0.080 0.000 0.991 192 E CA 1.680 58.103 56.400 0.038 0.000 0.799 192 E CB -0.574 29.119 29.700 -0.012 0.000 0.748 192 E HN 0.433 nan 8.360 nan 0.000 0.449 193 V N -0.980 118.933 119.914 -0.002 0.000 2.667 193 V HA 0.034 4.154 4.120 0.000 0.000 0.252 193 V C 2.260 178.337 176.094 -0.028 0.000 1.065 193 V CA 1.499 63.793 62.300 -0.010 0.000 1.083 193 V CB -0.811 30.950 31.823 -0.103 0.000 0.692 193 V HN 0.128 nan 8.190 nan 0.000 0.468 194 A N -0.316 122.477 122.820 -0.045 0.000 1.898 194 A HA -0.108 4.212 4.320 0.000 0.000 0.216 194 A C 2.154 179.948 177.584 0.349 0.000 1.181 194 A CA 1.735 53.788 52.037 0.028 0.000 0.620 194 A CB -0.861 18.189 19.000 0.083 0.000 0.819 194 A HN 0.714 nan 8.150 nan 0.000 0.442 195 Y N 0.345 120.723 120.300 0.131 0.000 2.089 195 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 195 Y C 2.375 178.358 175.900 0.138 0.000 1.139 195 Y CA 2.329 60.434 58.100 0.008 0.000 1.123 195 Y CB -0.303 38.021 38.460 -0.228 0.000 0.980 195 Y HN 0.252 nan 8.280 nan 0.000 0.493 196 M N -0.433 119.324 119.600 0.261 0.000 2.279 196 M HA -0.134 4.346 4.480 0.000 0.000 0.264 196 M C 2.331 178.707 176.300 0.127 0.000 1.062 196 M CA 1.471 56.890 55.300 0.199 0.000 1.099 196 M CB -0.773 31.947 32.600 0.200 0.000 1.394 196 M HN 0.493 nan 8.290 nan 0.000 0.426 197 G N 0.735 109.632 108.800 0.161 0.000 2.408 197 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 197 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 197 G C 1.493 176.551 174.900 0.263 0.000 1.150 197 G CA 0.482 45.732 45.100 0.250 0.000 0.776 197 G HN 0.382 nan 8.290 nan 0.000 0.542 198 I N -0.300 120.302 120.570 0.052 0.000 2.179 198 I HA -0.115 4.055 4.170 0.000 0.000 0.242 198 I C 2.255 178.029 176.117 -0.571 0.000 1.088 198 I CA 1.048 62.075 61.300 -0.455 0.000 1.357 198 I CB -0.186 37.268 38.000 -0.910 0.000 1.051 198 I HN 0.093 nan 8.210 nan 0.000 0.409 199 F N 0.385 120.245 119.950 -0.151 0.000 2.512 199 F HA -0.081 4.446 4.527 0.000 0.000 0.296 199 F C 2.649 178.415 175.800 -0.057 0.000 1.110 199 F CA 0.569 58.490 58.000 -0.132 0.000 1.446 199 F CB -0.987 37.891 39.000 -0.203 0.000 1.092 199 F HN 0.296 nan 8.300 nan 0.000 0.554 200 C N 0.042 119.402 119.300 0.100 0.000 2.446 200 C HA 0.022 4.482 4.460 0.000 0.000 0.279 200 C C 2.705 177.723 174.990 0.046 0.000 1.366 200 C CA 0.220 59.285 59.018 0.079 0.000 1.763 200 C CB -1.348 26.437 27.740 0.075 0.000 1.929 200 C HN 0.522 nan 8.230 nan 0.000 0.509 201 R N 1.013 121.528 120.500 0.024 0.000 2.073 201 R HA -0.134 4.206 4.340 0.000 0.000 0.229 201 R C 2.523 178.810 176.300 -0.022 0.000 1.120 201 R CA 1.643 57.743 56.100 0.000 0.000 0.967 201 R CB -0.615 29.670 30.300 -0.024 0.000 0.862 201 R HN 0.736 nan 8.270 nan 0.000 0.436 202 Q N 0.554 120.333 119.800 -0.034 0.000 2.096 202 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 202 Q C 2.122 178.136 176.000 0.023 0.000 0.982 202 Q CA 1.645 57.443 55.803 -0.009 0.000 0.850 202 Q CB -0.025 28.739 28.738 0.043 0.000 0.901 202 Q HN 0.442 nan 8.270 nan 0.000 0.422 203 L N -0.487 120.761 121.223 0.042 0.000 2.109 203 L HA 0.015 4.355 4.340 0.000 0.000 0.207 203 L C 0.775 177.657 176.870 0.021 0.000 1.086 203 L CA 0.687 55.548 54.840 0.036 0.000 0.760 203 L CB 0.002 42.087 42.059 0.044 0.000 0.910 203 L HN 0.141 nan 8.230 nan 0.000 0.437 204 A N -0.511 122.320 122.820 0.018 0.000 2.943 204 A HA 0.398 4.718 4.320 0.000 0.000 0.327 204 A C -1.855 175.732 177.584 0.005 0.000 1.141 204 A CA -0.969 51.074 52.037 0.011 0.000 0.773 204 A CB 0.226 19.235 19.000 0.014 0.000 1.143 204 A HN -0.076 nan 8.150 nan 0.000 0.463 205 P HA -0.148 nan 4.420 nan 0.000 0.221 205 P C 0.423 177.720 177.300 -0.005 0.000 1.145 205 P CA 1.313 64.406 63.100 -0.010 0.000 0.795 205 P CB 0.383 32.072 31.700 -0.018 0.000 0.775 206 Q N -0.710 119.088 119.800 -0.002 0.000 2.186 206 Q HA 0.222 4.562 4.340 0.000 0.000 0.241 206 Q C 0.214 176.214 176.000 -0.000 0.000 0.849 206 Q CA -0.344 55.458 55.803 -0.002 0.000 1.053 206 Q CB -0.188 28.547 28.738 -0.004 0.000 1.146 206 Q HN 0.143 nan 8.270 nan 0.000 0.475 207 L N 3.433 124.658 121.223 0.003 0.000 2.534 207 L HA 0.209 4.549 4.340 0.000 0.000 0.271 207 L C -1.982 174.887 176.870 -0.003 0.000 1.178 207 L CA -0.825 54.017 54.840 0.003 0.000 0.907 207 L CB 0.302 42.367 42.059 0.009 0.000 1.164 207 L HN 0.210 nan 8.230 nan 0.000 0.482 208 P HA 0.183 nan 4.420 nan 0.000 0.276 208 P C -0.800 176.483 177.300 -0.028 0.000 1.244 208 P CA -0.628 62.462 63.100 -0.017 0.000 0.801 208 P CB 0.843 32.533 31.700 -0.015 0.000 1.006 209 D N 0.810 121.184 120.400 -0.043 0.000 2.400 209 D HA 0.077 4.717 4.640 0.000 0.000 0.238 209 D C 0.859 177.124 176.300 -0.058 0.000 1.157 209 D CA 0.216 54.175 54.000 -0.068 0.000 0.889 209 D CB 0.111 40.858 40.800 -0.088 0.000 1.199 209 D HN 0.385 nan 8.370 nan 0.000 0.436 210 M N -0.236 119.321 119.600 -0.071 0.000 2.245 210 M HA 0.044 4.524 4.480 0.000 0.000 0.312 210 M C -0.151 176.134 176.300 -0.026 0.000 1.070 210 M CA -0.042 55.232 55.300 -0.044 0.000 1.162 210 M CB 0.083 32.652 32.600 -0.051 0.000 1.448 210 M HN 0.162 nan 8.290 nan 0.000 0.446 211 Q N 1.876 121.674 119.800 -0.002 0.000 2.269 211 Q HA -0.118 4.222 4.340 0.000 0.000 0.300 211 Q C 0.718 176.730 176.000 0.020 0.000 1.070 211 Q CA 0.128 55.936 55.803 0.009 0.000 0.957 211 Q CB 0.667 29.419 28.738 0.024 0.000 1.131 211 Q HN 0.726 nan 8.270 nan 0.000 0.377 212 Q N 2.007 121.814 119.800 0.011 0.000 2.135 212 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 212 Q C 1.353 177.390 176.000 0.063 0.000 0.981 212 Q CA 2.440 58.256 55.803 0.022 0.000 0.856 212 Q CB -0.062 28.677 28.738 0.002 0.000 0.902 212 Q HN 0.807 nan 8.270 nan 0.000 0.425 213 T N 0.552 115.138 114.554 0.053 0.000 2.746 213 T HA -0.128 4.222 4.350 0.000 0.000 0.267 213 T C 1.506 176.257 174.700 0.085 0.000 1.039 213 T CA 1.212 63.349 62.100 0.062 0.000 1.142 213 T CB -0.309 68.584 68.868 0.042 0.000 0.866 213 T HN 0.247 nan 8.240 nan 0.000 0.444 214 L N 0.753 122.032 121.223 0.095 0.000 2.156 214 L HA 0.185 4.525 4.340 0.000 0.000 0.208 214 L C 2.071 179.070 176.870 0.216 0.000 1.095 214 L CA 1.258 56.189 54.840 0.151 0.000 0.770 214 L CB -0.622 41.515 42.059 0.129 0.000 0.914 214 L HN 0.241 nan 8.230 nan 0.000 0.439 215 L N -0.709 120.614 121.223 0.167 0.000 1.994 215 L HA -0.238 4.102 4.340 0.000 0.000 0.208 215 L C 2.221 179.268 176.870 0.294 0.000 1.071 215 L CA 1.579 56.550 54.840 0.218 0.000 0.745 215 L CB -0.455 41.699 42.059 0.158 0.000 0.892 215 L HN 0.379 nan 8.230 nan 0.000 0.431 216 N N 0.265 119.122 118.700 0.262 0.000 2.104 216 N HA -0.237 4.503 4.740 0.000 0.000 0.190 216 N C 1.763 177.334 175.510 0.102 0.000 1.024 216 N CA 1.046 54.229 53.050 0.222 0.000 0.853 216 N CB -0.395 38.196 38.487 0.173 0.000 1.008 216 N HN 0.208 nan 8.380 nan 0.000 0.424 217 K N 0.852 121.297 120.400 0.074 0.000 2.032 217 K HA -0.143 4.177 4.320 0.000 0.000 0.209 217 K C 1.764 178.296 176.600 -0.114 0.000 1.048 217 K CA 1.403 57.666 56.287 -0.039 0.000 0.927 217 K CB -0.361 32.097 32.500 -0.070 0.000 0.712 217 K HN 0.449 nan 8.250 nan 0.000 0.441 218 H N -1.864 117.231 119.070 0.042 0.000 2.403 218 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 218 H C 1.952 177.282 175.328 0.002 0.000 1.059 218 H CA 1.438 57.502 56.048 0.028 0.000 1.363 218 H CB -0.089 29.714 29.762 0.069 0.000 1.410 218 H HN 0.264 nan 8.280 nan 0.000 0.528 219 Y N 0.913 121.239 120.300 0.043 0.000 2.243 219 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 219 Y C 2.276 178.067 175.900 -0.181 0.000 1.124 219 Y CA 0.533 58.568 58.100 -0.108 0.000 1.159 219 Y CB -0.135 38.164 38.460 -0.268 0.000 1.008 219 Y HN -0.024 nan 8.280 nan 0.000 0.527 220 L N 0.554 121.690 121.223 -0.146 0.000 2.083 220 L HA -0.185 4.155 4.340 0.000 0.000 0.209 220 L C 2.426 179.194 176.870 -0.171 0.000 1.083 220 L CA 1.673 56.412 54.840 -0.168 0.000 0.752 220 L CB -1.470 40.536 42.059 -0.088 0.000 0.899 220 L HN 0.281 nan 8.230 nan 0.000 0.433 221 R N 1.003 121.410 120.500 -0.154 0.000 2.148 221 R HA -0.174 4.166 4.340 0.000 0.000 0.230 221 R C 1.132 177.318 176.300 -0.190 0.000 1.120 221 R CA 1.630 57.637 56.100 -0.155 0.000 0.902 221 R CB -0.129 30.073 30.300 -0.163 0.000 0.839 221 R HN 0.408 nan 8.270 nan 0.000 0.431 222 K N -0.213 120.044 120.400 -0.239 0.000 2.117 222 K HA 0.180 4.500 4.320 0.000 0.000 0.240 222 K C -0.539 175.826 176.600 -0.392 0.000 1.031 222 K CA -0.283 55.795 56.287 -0.349 0.000 0.909 222 K CB 0.462 32.687 32.500 -0.458 0.000 1.097 222 K HN 0.478 nan 8.250 nan 0.000 0.492 223 H N 0.000 118.844 119.070 -0.377 0.000 2.539 223 H HA 0.000 4.556 4.556 0.000 0.000 0.296 223 H CA 0.000 55.817 56.048 -0.386 0.000 1.023 223 H CB 0.000 29.287 29.762 -0.792 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496