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 3dxx_1_A DATA FIRST_RESID 35 DATA SEQUENCE EHALENYWPV MGVEFSEDML DFPALFGREA PVTLEIGFGM GASLVAMAKD DATA SEQUENCE RPEQDFLGIE VHSPGVGACL ASAHEEGLSN LRVMCHDAVE VLHKMIPDNS DATA SEQUENCE LRMVQLFFPD PWHKARHNKR RIVQVPFAEL VKSKLQLGGV FHMATDWEPY DATA SEQUENCE AEHMLEVMSS IDGYKNLSES NDYVPRPASR PVTKFEQRGH RLGHGVWDLM DATA SEQUENCE FERVKLEH 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.646 176.600 0.077 0.000 1.382 35 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 35 E CB 0.000 29.730 29.700 0.051 0.000 0.812 36 H N 0.059 119.096 119.070 -0.056 0.000 2.355 36 H HA 0.445 4.996 4.556 -0.008 0.000 0.232 36 H C 0.195 175.414 175.328 -0.182 0.000 1.422 36 H CA 0.185 56.176 56.048 -0.095 0.000 1.261 36 H CB 0.927 30.632 29.762 -0.095 0.000 1.595 36 H HN 0.486 nan 8.280 nan 0.000 0.529 37 A N 1.336 124.166 122.820 0.016 0.000 1.855 37 A HA -0.106 4.209 4.320 -0.008 0.000 0.215 37 A C 2.198 179.791 177.584 0.016 0.000 1.191 37 A CA 0.723 52.761 52.037 0.002 0.000 0.613 37 A CB -0.384 18.760 19.000 0.240 0.000 0.829 37 A HN 0.523 nan 8.150 nan 0.000 0.442 38 L N -0.498 120.756 121.223 0.052 0.000 1.978 38 L HA -0.280 4.055 4.340 -0.008 0.000 0.218 38 L C 2.795 179.686 176.870 0.034 0.000 1.075 38 L CA 2.113 56.992 54.840 0.066 0.000 0.767 38 L CB -0.679 41.348 42.059 -0.054 0.000 0.890 38 L HN 0.523 nan 8.230 nan 0.000 0.434 39 E N -0.240 119.904 120.200 -0.093 0.000 2.070 39 E HA -0.244 4.101 4.350 -0.008 0.000 0.197 39 E C 1.910 178.450 176.600 -0.100 0.000 1.004 39 E CA 1.511 57.849 56.400 -0.103 0.000 0.805 39 E CB -0.150 29.439 29.700 -0.185 0.000 0.744 39 E HN 0.537 nan 8.360 nan 0.000 0.451 40 N N -0.334 118.204 118.700 -0.270 0.000 2.171 40 N HA -0.106 4.630 4.740 -0.008 0.000 0.184 40 N C 1.459 176.780 175.510 -0.314 0.000 1.021 40 N CA 1.175 53.945 53.050 -0.466 0.000 0.854 40 N CB -0.127 37.758 38.487 -1.004 0.000 0.994 40 N HN 0.263 nan 8.380 nan 0.000 0.426 41 Y N -1.316 119.018 120.300 0.057 0.000 2.442 41 Y HA 0.179 4.724 4.550 -0.007 0.000 0.250 41 Y C 2.001 177.976 175.900 0.125 0.000 1.113 41 Y CA -1.199 56.936 58.100 0.059 0.000 1.273 41 Y CB -0.642 37.839 38.460 0.035 0.000 1.138 41 Y HN 0.145 nan 8.280 nan 0.000 0.522 42 W N 3.423 124.791 121.300 0.112 0.000 2.338 42 W HA -0.134 4.523 4.660 -0.006 0.000 0.304 42 W C -1.216 175.346 176.519 0.072 0.000 1.212 42 W CA 1.656 59.053 57.345 0.088 0.000 1.264 42 W CB -1.158 28.333 29.460 0.051 0.000 1.142 42 W HN 0.101 nan 8.180 nan 0.000 0.512 43 P HA -0.181 nan 4.420 nan 0.000 0.219 43 P C 1.833 179.096 177.300 -0.062 0.000 1.146 43 P CA 1.557 64.661 63.100 0.007 0.000 0.808 43 P CB -0.322 31.422 31.700 0.074 0.000 0.779 44 V N -1.748 118.159 119.914 -0.012 0.000 2.426 44 V HA -0.006 4.109 4.120 -0.008 0.000 0.242 44 V C 1.785 177.829 176.094 -0.083 0.000 1.036 44 V CA 1.601 63.893 62.300 -0.013 0.000 1.044 44 V CB -0.438 31.428 31.823 0.073 0.000 0.688 44 V HN -0.021 nan 8.190 nan 0.000 0.462 45 M N -0.115 119.422 119.600 -0.104 0.000 2.367 45 M HA 0.341 4.816 4.480 -0.008 0.000 0.256 45 M C 1.094 177.205 176.300 -0.316 0.000 1.091 45 M CA 0.466 55.687 55.300 -0.132 0.000 1.049 45 M CB 0.469 33.057 32.600 -0.021 0.000 1.406 45 M HN 0.446 nan 8.290 nan 0.000 0.498 46 G N 0.894 109.289 108.800 -0.674 0.000 2.467 46 G HA2 0.440 4.395 3.960 -0.008 0.000 0.257 46 G HA3 0.440 4.395 3.960 -0.008 0.000 0.257 46 G C -0.792 173.524 174.900 -0.975 0.000 1.227 46 G CA -0.268 43.937 45.100 -1.493 0.000 0.835 46 G HN 0.047 nan 8.290 nan 0.000 0.556 47 V N 2.637 122.156 119.914 -0.659 0.000 2.444 47 V HA 0.273 4.388 4.120 -0.008 0.000 0.294 47 V C -0.396 175.716 176.094 0.030 0.000 1.022 47 V CA -1.024 61.137 62.300 -0.232 0.000 0.850 47 V CB 1.558 33.320 31.823 -0.102 0.000 0.992 47 V HN 0.718 nan 8.190 nan 0.000 0.426 48 E N 2.765 123.019 120.200 0.090 0.000 2.366 48 E HA 0.219 4.564 4.350 -0.008 0.000 0.266 48 E C -0.377 176.318 176.600 0.157 0.000 1.051 48 E CA -0.357 56.185 56.400 0.237 0.000 0.884 48 E CB 1.235 31.048 29.700 0.189 0.000 1.006 48 E HN 0.517 nan 8.360 nan 0.000 0.417 49 F N 1.561 121.528 119.950 0.028 0.000 2.518 49 F HA 0.131 4.653 4.527 -0.008 0.000 0.359 49 F C 0.373 176.112 175.800 -0.102 0.000 1.118 49 F CA 0.406 58.316 58.000 -0.150 0.000 1.287 49 F CB 0.752 39.437 39.000 -0.524 0.000 1.132 49 F HN 0.189 nan 8.300 nan 0.000 0.587 50 S N 3.194 118.231 115.700 -1.104 0.000 2.541 50 S HA 0.220 4.685 4.470 -0.008 0.000 0.271 50 S C 0.189 174.246 174.600 -0.904 0.000 1.133 50 S CA -0.311 57.452 58.200 -0.728 0.000 0.876 50 S CB 1.229 64.211 63.200 -0.362 0.000 1.105 50 S HN 0.797 nan 8.310 nan 0.000 0.470 51 E N 1.449 121.355 120.200 -0.490 0.000 2.515 51 E HA 0.014 4.360 4.350 -0.008 0.000 0.201 51 E C -0.504 175.966 176.600 -0.217 0.000 1.071 51 E CA 0.547 56.771 56.400 -0.293 0.000 0.880 51 E CB -0.115 29.504 29.700 -0.134 0.000 0.828 51 E HN 0.490 nan 8.360 nan 0.000 0.540 52 D N 0.898 121.154 120.400 -0.241 0.000 2.342 52 D HA 0.203 4.838 4.640 -0.008 0.000 0.243 52 D C 0.177 176.371 176.300 -0.177 0.000 1.019 52 D CA -0.680 53.218 54.000 -0.170 0.000 0.864 52 D CB 1.339 42.052 40.800 -0.145 0.000 1.315 52 D HN -0.014 nan 8.370 nan 0.000 0.468 53 M N 1.209 120.721 119.600 -0.147 0.000 2.239 53 M HA 0.149 4.624 4.480 -0.008 0.000 0.348 53 M C 0.286 176.461 176.300 -0.208 0.000 1.239 53 M CA -0.128 55.072 55.300 -0.166 0.000 1.114 53 M CB 0.221 32.731 32.600 -0.150 0.000 1.641 53 M HN 0.243 nan 8.290 nan 0.000 0.453 54 L N 2.419 123.480 121.223 -0.270 0.000 2.439 54 L HA 0.050 4.385 4.340 -0.008 0.000 0.269 54 L C 0.555 177.160 176.870 -0.442 0.000 1.179 54 L CA 0.001 54.643 54.840 -0.331 0.000 0.828 54 L CB 0.275 42.127 42.059 -0.344 0.000 1.106 54 L HN 0.561 nan 8.230 nan 0.000 0.467 55 D N 1.678 121.900 120.400 -0.296 0.000 2.472 55 D HA 0.153 4.788 4.640 -0.008 0.000 0.234 55 D C 0.619 176.866 176.300 -0.089 0.000 1.088 55 D CA -0.400 53.474 54.000 -0.211 0.000 0.882 55 D CB 0.707 41.439 40.800 -0.112 0.000 1.037 55 D HN 0.187 nan 8.370 nan 0.000 0.520 56 F N 3.324 123.296 119.950 0.037 0.000 2.095 56 F HA 0.000 4.522 4.527 -0.008 0.000 0.298 56 F C -0.587 175.302 175.800 0.149 0.000 1.104 56 F CA 0.324 58.403 58.000 0.132 0.000 1.232 56 F CB -1.821 37.294 39.000 0.193 0.000 0.987 56 F HN 0.405 nan 8.300 nan 0.000 0.475 57 P HA -0.210 nan 4.420 nan 0.000 0.215 57 P C 1.621 178.987 177.300 0.111 0.000 1.157 57 P CA 2.502 65.699 63.100 0.161 0.000 0.874 57 P CB -0.208 31.549 31.700 0.094 0.000 0.790 58 A N -1.004 121.851 122.820 0.058 0.000 1.898 58 A HA -0.168 4.147 4.320 -0.008 0.000 0.216 58 A C 2.149 179.726 177.584 -0.011 0.000 1.181 58 A CA 1.439 53.484 52.037 0.013 0.000 0.620 58 A CB -1.635 17.353 19.000 -0.020 0.000 0.819 58 A HN 0.155 nan 8.150 nan 0.000 0.442 59 L N -1.812 119.391 121.223 -0.033 0.000 1.994 59 L HA -0.009 4.326 4.340 -0.008 0.000 0.208 59 L C 1.796 178.521 176.870 -0.242 0.000 1.071 59 L CA 2.048 56.771 54.840 -0.194 0.000 0.745 59 L CB -0.575 41.299 42.059 -0.308 0.000 0.892 59 L HN 0.320 nan 8.230 nan 0.000 0.431 60 F N -0.114 119.871 119.950 0.058 0.000 2.727 60 F HA 0.376 4.902 4.527 -0.001 0.000 0.302 60 F C 1.866 177.676 175.800 0.016 0.000 1.097 60 F CA 0.376 58.392 58.000 0.026 0.000 1.330 60 F CB -0.309 38.694 39.000 0.004 0.000 1.084 60 F HN 0.221 nan 8.300 nan 0.000 0.578 61 G N 1.415 110.310 108.800 0.159 0.000 2.155 61 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.257 61 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.257 61 G C 0.346 175.299 174.900 0.089 0.000 0.983 61 G CA 0.497 45.655 45.100 0.097 0.000 0.676 61 G HN 0.573 nan 8.290 nan 0.000 0.528 62 R N -1.674 118.893 120.500 0.112 0.000 2.741 62 R HA 0.645 4.980 4.340 -0.008 0.000 0.274 62 R C -1.462 174.881 176.300 0.071 0.000 1.029 62 R CA -1.091 55.051 56.100 0.070 0.000 0.880 62 R CB 0.805 31.131 30.300 0.042 0.000 1.264 62 R HN 0.118 nan 8.270 nan 0.000 0.465 63 E N 0.280 120.501 120.200 0.035 0.000 2.092 63 E HA 0.599 4.944 4.350 -0.008 0.000 0.271 63 E C -1.151 175.435 176.600 -0.024 0.000 0.919 63 E CA -0.694 55.720 56.400 0.023 0.000 0.760 63 E CB 1.873 31.585 29.700 0.021 0.000 1.106 63 E HN 0.605 nan 8.360 nan 0.000 0.408 64 A N 4.164 126.942 122.820 -0.070 0.000 2.606 64 A HA 0.639 4.955 4.320 -0.008 0.000 0.293 64 A C -2.732 174.726 177.584 -0.210 0.000 1.082 64 A CA -1.521 50.432 52.037 -0.140 0.000 0.685 64 A CB 1.027 19.917 19.000 -0.183 0.000 1.284 64 A HN 0.333 nan 8.150 nan 0.000 0.408 65 P HA 0.363 nan 4.420 nan 0.000 0.266 65 P C -0.840 176.188 177.300 -0.454 0.000 1.195 65 P CA -0.018 62.926 63.100 -0.260 0.000 0.768 65 P CB 0.607 32.184 31.700 -0.205 0.000 0.838 66 V N 2.990 122.633 119.914 -0.453 0.000 2.448 66 V HA 0.379 4.494 4.120 -0.008 0.000 0.295 66 V C 0.150 175.965 176.094 -0.465 0.000 1.025 66 V CA -0.286 61.634 62.300 -0.634 0.000 0.859 66 V CB 1.911 33.246 31.823 -0.814 0.000 0.988 66 V HN 0.496 nan 8.190 nan 0.000 0.431 67 T N 5.856 120.097 114.554 -0.522 0.000 2.797 67 T HA 0.596 4.941 4.350 -0.008 0.000 0.279 67 T C -0.708 173.958 174.700 -0.057 0.000 0.991 67 T CA -0.268 61.702 62.100 -0.215 0.000 0.979 67 T CB 1.381 70.196 68.868 -0.088 0.000 0.943 67 T HN 0.450 nan 8.240 nan 0.000 0.444 68 L N 3.371 124.599 121.223 0.009 0.000 2.296 68 L HA 0.550 4.885 4.340 -0.008 0.000 0.286 68 L C -0.062 176.866 176.870 0.098 0.000 1.023 68 L CA -0.358 54.529 54.840 0.077 0.000 0.812 68 L CB 1.172 43.270 42.059 0.066 0.000 1.223 68 L HN 0.628 nan 8.230 nan 0.000 0.421 69 E N 5.325 125.615 120.200 0.150 0.000 2.134 69 E HA 0.378 4.723 4.350 -0.008 0.000 0.278 69 E C -1.110 175.601 176.600 0.185 0.000 0.959 69 E CA -0.557 55.911 56.400 0.114 0.000 0.783 69 E CB 0.893 30.672 29.700 0.132 0.000 1.095 69 E HN 0.675 nan 8.360 nan 0.000 0.399 70 I N 3.829 124.473 120.570 0.122 0.000 2.342 70 I HA 0.292 4.457 4.170 -0.008 0.000 0.291 70 I C 0.835 177.020 176.117 0.113 0.000 1.010 70 I CA 0.002 61.391 61.300 0.150 0.000 1.308 70 I CB 1.402 39.524 38.000 0.203 0.000 1.400 70 I HN 0.882 nan 8.210 nan 0.000 0.488 71 G N 5.736 114.569 108.800 0.054 0.000 2.353 71 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.294 71 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.294 71 G C 0.287 175.223 174.900 0.059 0.000 1.077 71 G CA 0.237 45.331 45.100 -0.009 0.000 1.098 71 G HN 0.817 nan 8.290 nan 0.000 0.511 72 F N -0.169 119.866 119.950 0.141 0.000 2.699 72 F HA 0.398 4.921 4.527 -0.007 0.000 0.298 72 F C 1.790 177.694 175.800 0.174 0.000 1.154 72 F CA -0.033 58.059 58.000 0.154 0.000 1.457 72 F CB -0.691 38.392 39.000 0.140 0.000 1.106 72 F HN 1.371 nan 8.300 nan 0.000 0.585 73 G N 1.835 110.753 108.800 0.197 0.000 2.565 73 G HA2 -0.399 3.556 3.960 -0.008 0.000 0.295 73 G HA3 -0.399 3.556 3.960 -0.008 0.000 0.295 73 G C 0.812 175.943 174.900 0.384 0.000 1.165 73 G CA 0.497 45.740 45.100 0.239 0.000 0.977 73 G HN 0.375 nan 8.290 nan 0.000 0.546 74 M N 2.046 121.853 119.600 0.346 0.000 2.561 74 M HA 0.340 4.815 4.480 -0.008 0.000 0.238 74 M C 1.893 178.374 176.300 0.302 0.000 1.131 74 M CA 1.345 56.833 55.300 0.312 0.000 1.046 74 M CB 0.210 32.929 32.600 0.198 0.000 1.532 74 M HN 2.028 nan 8.290 nan 0.000 0.497 75 G N 0.193 109.219 108.800 0.376 0.000 2.143 75 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.248 75 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.248 75 G C 0.913 175.841 174.900 0.047 0.000 0.991 75 G CA 0.401 45.561 45.100 0.100 0.000 0.689 75 G HN 0.543 nan 8.290 nan 0.000 0.522 76 A N 0.073 122.958 122.820 0.108 0.000 1.902 76 A HA 0.160 4.475 4.320 -0.008 0.000 0.217 76 A C 2.630 180.246 177.584 0.052 0.000 1.181 76 A CA 2.754 54.829 52.037 0.063 0.000 0.623 76 A CB -0.773 18.268 19.000 0.069 0.000 0.818 76 A HN 1.439 nan 8.150 nan 0.000 0.443 77 S N -0.913 114.857 115.700 0.116 0.000 2.368 77 S HA -0.129 4.337 4.470 -0.008 0.000 0.224 77 S C 1.940 176.576 174.600 0.059 0.000 1.029 77 S CA 1.489 59.770 58.200 0.133 0.000 0.988 77 S CB -0.438 62.941 63.200 0.298 0.000 0.838 77 S HN 0.445 nan 8.310 nan 0.000 0.462 78 L N 1.715 122.956 121.223 0.030 0.000 2.046 78 L HA 0.019 4.354 4.340 -0.008 0.000 0.208 78 L C 2.329 179.076 176.870 -0.206 0.000 1.077 78 L CA 1.670 56.453 54.840 -0.096 0.000 0.747 78 L CB -0.818 41.155 42.059 -0.144 0.000 0.896 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 V N -0.029 119.794 119.914 -0.153 0.000 2.295 79 V HA -0.285 3.830 4.120 -0.008 0.000 0.246 79 V C 2.789 178.790 176.094 -0.155 0.000 1.049 79 V CA 1.628 63.837 62.300 -0.151 0.000 1.024 79 V CB -1.408 30.357 31.823 -0.097 0.000 0.648 79 V HN 0.594 nan 8.190 nan 0.000 0.447 80 A N -0.380 122.375 122.820 -0.108 0.000 1.940 80 A HA -0.302 4.013 4.320 -0.008 0.000 0.219 80 A C 2.251 179.748 177.584 -0.145 0.000 1.176 80 A CA 2.534 54.514 52.037 -0.094 0.000 0.631 80 A CB -0.528 18.444 19.000 -0.046 0.000 0.814 80 A HN 0.564 nan 8.150 nan 0.000 0.446 81 M N -0.223 119.252 119.600 -0.208 0.000 2.067 81 M HA -0.057 4.418 4.480 -0.008 0.000 0.260 81 M C 2.227 178.160 176.300 -0.613 0.000 1.069 81 M CA 1.956 57.057 55.300 -0.332 0.000 1.117 81 M CB -0.259 32.133 32.600 -0.348 0.000 1.334 81 M HN 0.347 nan 8.290 nan 0.000 0.407 82 A N 0.227 122.552 122.820 -0.826 0.000 1.933 82 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 82 A C 2.197 179.621 177.584 -0.266 0.000 1.175 82 A CA 2.083 53.664 52.037 -0.759 0.000 0.628 82 A CB -0.849 17.861 19.000 -0.483 0.000 0.814 82 A HN 0.650 nan 8.150 nan 0.000 0.444 83 K N -0.660 119.619 120.400 -0.201 0.000 2.097 83 K HA -0.217 4.099 4.320 -0.008 0.000 0.206 83 K C 1.482 178.037 176.600 -0.075 0.000 1.049 83 K CA 1.805 58.028 56.287 -0.107 0.000 0.933 83 K CB -0.195 32.249 32.500 -0.092 0.000 0.717 83 K HN 0.390 nan 8.250 nan 0.000 0.442 84 D N -0.151 120.197 120.400 -0.087 0.000 2.317 84 D HA -0.016 4.619 4.640 -0.008 0.000 0.211 84 D C -0.055 176.242 176.300 -0.004 0.000 0.966 84 D CA 0.674 54.649 54.000 -0.041 0.000 0.876 84 D CB 0.372 41.150 40.800 -0.037 0.000 0.927 84 D HN 0.070 nan 8.370 nan 0.000 0.519 85 R N -0.088 120.418 120.500 0.012 0.000 2.748 85 R HA 0.227 4.562 4.340 -0.008 0.000 0.283 85 R C -1.933 174.455 176.300 0.147 0.000 1.507 85 R CA -1.043 55.125 56.100 0.113 0.000 1.666 85 R CB 1.343 31.799 30.300 0.261 0.000 1.237 85 R HN 0.083 nan 8.270 nan 0.000 0.633 86 P HA -0.209 nan 4.420 nan 0.000 0.225 86 P C 0.692 178.015 177.300 0.039 0.000 1.148 86 P CA 1.166 64.298 63.100 0.054 0.000 0.779 86 P CB 0.438 32.150 31.700 0.021 0.000 0.780 87 E N 0.082 120.299 120.200 0.029 0.000 2.481 87 E HA -0.054 4.291 4.350 -0.008 0.000 0.195 87 E C 0.385 176.950 176.600 -0.059 0.000 1.047 87 E CA 0.459 56.853 56.400 -0.010 0.000 0.867 87 E CB -0.145 29.550 29.700 -0.008 0.000 0.858 87 E HN 0.369 nan 8.360 nan 0.000 0.513 88 Q N 0.283 120.053 119.800 -0.050 0.000 2.359 88 Q HA 0.375 4.710 4.340 -0.008 0.000 0.275 88 Q C -0.928 174.815 176.000 -0.428 0.000 1.082 88 Q CA -0.904 54.743 55.803 -0.259 0.000 0.849 88 Q CB 1.654 30.218 28.738 -0.290 0.000 1.377 88 Q HN 0.036 nan 8.270 nan 0.000 0.452 89 D N 0.326 120.195 120.400 -0.885 0.000 2.269 89 D HA 0.536 5.171 4.640 -0.008 0.000 0.244 89 D C -1.157 174.317 176.300 -1.377 0.000 0.992 89 D CA -0.122 53.196 54.000 -1.136 0.000 0.894 89 D CB 1.319 40.979 40.800 -1.899 0.000 1.248 89 D HN 0.247 nan 8.370 nan 0.000 0.468 90 F N 0.813 120.498 119.950 -0.442 0.000 2.557 90 F HA 0.347 4.870 4.527 -0.006 0.000 0.316 90 F C -0.500 175.373 175.800 0.123 0.000 1.141 90 F CA -0.969 56.956 58.000 -0.124 0.000 0.922 90 F CB 1.696 40.653 39.000 -0.073 0.000 1.194 90 F HN 0.024 nan 8.300 nan 0.000 0.443 91 L N 2.611 123.982 121.223 0.247 0.000 2.346 91 L HA 0.955 5.290 4.340 -0.008 0.000 0.276 91 L C -0.343 176.683 176.870 0.261 0.000 1.006 91 L CA -0.198 54.808 54.840 0.276 0.000 0.817 91 L CB 1.787 43.996 42.059 0.250 0.000 1.272 91 L HN 0.652 nan 8.230 nan 0.000 0.421 92 G N 5.179 114.159 108.800 0.300 0.000 2.495 92 G HA2 0.691 4.646 3.960 -0.008 0.000 0.318 92 G HA3 0.691 4.646 3.960 -0.008 0.000 0.318 92 G C -1.334 173.931 174.900 0.609 0.000 1.257 92 G CA -0.492 44.902 45.100 0.489 0.000 0.962 92 G HN 0.578 nan 8.290 nan 0.000 0.483 93 I N 0.695 121.562 120.570 0.495 0.000 2.465 93 I HA 0.545 4.710 4.170 -0.008 0.000 0.291 93 I C -0.766 175.249 176.117 -0.169 0.000 1.014 93 I CA -0.778 60.666 61.300 0.240 0.000 1.093 93 I CB 2.471 40.590 38.000 0.198 0.000 1.267 93 I HN 0.443 nan 8.210 nan 0.000 0.431 94 E N 4.254 124.260 120.200 -0.323 0.000 2.343 94 E HA 0.231 4.576 4.350 -0.008 0.000 0.288 94 E C -0.126 176.365 176.600 -0.182 0.000 0.907 94 E CA -0.598 55.494 56.400 -0.513 0.000 0.792 94 E CB 1.724 30.610 29.700 -1.356 0.000 1.275 94 E HN 0.381 nan 8.360 nan 0.000 0.402 95 V N 1.814 121.672 119.914 -0.093 0.000 2.871 95 V HA 0.155 4.270 4.120 -0.008 0.000 0.256 95 V C 0.943 177.033 176.094 -0.006 0.000 1.082 95 V CA 1.098 63.373 62.300 -0.042 0.000 1.105 95 V CB -0.854 30.941 31.823 -0.047 0.000 0.713 95 V HN 0.718 nan 8.190 nan 0.000 0.473 96 H N 2.063 121.071 119.070 -0.102 0.000 3.004 96 H HA 0.370 4.920 4.556 -0.009 0.000 0.267 96 H C 1.610 176.910 175.328 -0.045 0.000 1.165 96 H CA 0.073 56.080 56.048 -0.069 0.000 1.450 96 H CB 0.903 30.629 29.762 -0.059 0.000 1.488 96 H HN 0.470 nan 8.280 nan 0.000 0.478 97 S N 3.791 119.341 115.700 -0.249 0.000 2.399 97 S HA -0.068 4.397 4.470 -0.008 0.000 0.231 97 S C -0.816 173.660 174.600 -0.206 0.000 1.022 97 S CA 0.587 58.668 58.200 -0.199 0.000 0.983 97 S CB -0.692 62.392 63.200 -0.193 0.000 0.803 97 S HN 0.555 nan 8.310 nan 0.000 0.480 98 P HA 0.095 nan 4.420 nan 0.000 0.218 98 P C 1.864 179.139 177.300 -0.042 0.000 1.149 98 P CA 1.441 64.411 63.100 -0.217 0.000 0.817 98 P CB -0.682 30.845 31.700 -0.289 0.000 0.785 99 G N -0.049 108.742 108.800 -0.014 0.000 2.418 99 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.217 99 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.217 99 G C 1.615 176.715 174.900 0.333 0.000 1.158 99 G CA 0.718 45.947 45.100 0.216 0.000 0.771 99 G HN 0.135 nan 8.290 nan 0.000 0.545 100 V N 1.671 121.749 119.914 0.273 0.000 2.287 100 V HA -0.124 3.992 4.120 -0.008 0.000 0.248 100 V C 3.158 179.455 176.094 0.338 0.000 1.053 100 V CA 2.138 64.698 62.300 0.435 0.000 1.027 100 V CB -1.174 30.840 31.823 0.318 0.000 0.646 100 V HN 0.443 nan 8.190 nan 0.000 0.447 101 G N -0.448 108.475 108.800 0.205 0.000 2.446 101 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 101 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 101 G C 1.785 176.804 174.900 0.197 0.000 1.168 101 G CA 1.139 46.350 45.100 0.185 0.000 0.771 101 G HN 0.631 nan 8.290 nan 0.000 0.551 102 A N -0.188 122.738 122.820 0.177 0.000 1.908 102 A HA -0.148 4.167 4.320 -0.008 0.000 0.218 102 A C 2.610 180.285 177.584 0.152 0.000 1.181 102 A CA 1.956 54.089 52.037 0.160 0.000 0.627 102 A CB -1.203 17.890 19.000 0.156 0.000 0.818 102 A HN 0.559 nan 8.150 nan 0.000 0.445 103 C N -0.638 118.771 119.300 0.181 0.000 2.446 103 C HA 0.020 4.475 4.460 -0.008 0.000 0.277 103 C C 2.626 177.646 174.990 0.050 0.000 1.275 103 C CA 1.053 60.112 59.018 0.068 0.000 1.727 103 C CB -1.574 26.132 27.740 -0.058 0.000 2.010 103 C HN 0.586 nan 8.230 nan 0.000 0.486 104 L N 1.310 122.618 121.223 0.142 0.000 2.017 104 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 104 L C 3.060 179.986 176.870 0.093 0.000 1.073 104 L CA 1.791 56.726 54.840 0.159 0.000 0.745 104 L CB -0.854 41.398 42.059 0.322 0.000 0.894 104 L HN 0.446 nan 8.230 nan 0.000 0.432 105 A N -0.933 121.996 122.820 0.181 0.000 1.883 105 A HA -0.265 4.050 4.320 -0.008 0.000 0.217 105 A C 2.550 180.163 177.584 0.048 0.000 1.186 105 A CA 2.275 54.405 52.037 0.156 0.000 0.624 105 A CB -0.801 18.325 19.000 0.210 0.000 0.822 105 A HN 0.382 nan 8.150 nan 0.000 0.444 106 S N -0.664 115.061 115.700 0.042 0.000 2.355 106 S HA -0.006 4.459 4.470 -0.008 0.000 0.222 106 S C 2.208 176.786 174.600 -0.036 0.000 1.031 106 S CA 1.517 59.721 58.200 0.006 0.000 0.993 106 S CB -0.505 62.701 63.200 0.009 0.000 0.859 106 S HN 0.827 nan 8.310 nan 0.000 0.453 107 A N 1.389 124.180 122.820 -0.048 0.000 1.908 107 A HA -0.182 4.133 4.320 -0.008 0.000 0.218 107 A C 2.146 179.671 177.584 -0.099 0.000 1.181 107 A CA 1.820 53.814 52.037 -0.072 0.000 0.627 107 A CB -1.338 17.625 19.000 -0.061 0.000 0.818 107 A HN 0.820 nan 8.150 nan 0.000 0.445 108 H N -0.481 118.428 119.070 -0.268 0.000 2.321 108 H HA -0.170 4.381 4.556 -0.008 0.000 0.300 108 H C 2.116 177.312 175.328 -0.221 0.000 1.087 108 H CA 2.133 57.954 56.048 -0.379 0.000 1.319 108 H CB -0.048 29.148 29.762 -0.942 0.000 1.379 108 H HN 0.539 nan 8.280 nan 0.000 0.501 109 E N 0.541 120.664 120.200 -0.129 0.000 2.160 109 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 109 E C 1.723 178.248 176.600 -0.124 0.000 0.991 109 E CA 1.403 57.743 56.400 -0.100 0.000 0.810 109 E CB 0.036 29.728 29.700 -0.013 0.000 0.742 109 E HN 0.470 nan 8.360 nan 0.000 0.466 110 E N -0.876 119.254 120.200 -0.116 0.000 2.479 110 E HA 0.107 4.452 4.350 -0.008 0.000 0.193 110 E C 0.847 177.378 176.600 -0.115 0.000 1.049 110 E CA 0.623 56.964 56.400 -0.098 0.000 0.870 110 E CB 0.280 29.933 29.700 -0.078 0.000 0.944 110 E HN 0.364 nan 8.360 nan 0.000 0.492 111 G N 2.094 110.791 108.800 -0.172 0.000 2.273 111 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.280 111 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.280 111 G C 0.205 175.045 174.900 -0.099 0.000 1.047 111 G CA 0.196 45.195 45.100 -0.168 0.000 0.869 111 G HN 0.221 nan 8.290 nan 0.000 0.502 112 L N 0.415 121.588 121.223 -0.084 0.000 2.380 112 L HA 0.409 4.744 4.340 -0.008 0.000 0.273 112 L C 1.665 178.532 176.870 -0.005 0.000 1.138 112 L CA 0.304 55.122 54.840 -0.038 0.000 0.832 112 L CB 1.313 43.349 42.059 -0.037 0.000 1.124 112 L HN 0.376 nan 8.230 nan 0.000 0.454 113 S N -0.334 115.381 115.700 0.026 0.000 2.540 113 S HA -0.011 4.454 4.470 -0.008 0.000 0.222 113 S C 0.879 175.554 174.600 0.125 0.000 1.008 113 S CA -0.163 58.072 58.200 0.058 0.000 0.939 113 S CB -0.035 63.192 63.200 0.045 0.000 0.865 113 S HN 0.806 nan 8.310 nan 0.000 0.499 114 N N 1.440 120.221 118.700 0.135 0.000 2.273 114 N HA 0.271 5.006 4.740 -0.008 0.000 0.231 114 N C -0.444 175.245 175.510 0.299 0.000 1.134 114 N CA -0.405 52.762 53.050 0.194 0.000 0.856 114 N CB 0.158 38.718 38.487 0.123 0.000 1.068 114 N HN 0.457 nan 8.380 nan 0.000 0.510 115 L N 0.344 121.733 121.223 0.276 0.000 2.385 115 L HA 0.618 4.953 4.340 -0.008 0.000 0.273 115 L C -1.215 175.780 176.870 0.208 0.000 0.990 115 L CA -0.368 54.630 54.840 0.263 0.000 0.821 115 L CB 1.669 43.786 42.059 0.097 0.000 1.279 115 L HN -0.056 nan 8.230 nan 0.000 0.412 116 R N 3.802 124.437 120.500 0.225 0.000 2.750 116 R HA 0.857 5.192 4.340 -0.008 0.000 0.281 116 R C -1.258 175.097 176.300 0.093 0.000 0.972 116 R CA -0.749 55.384 56.100 0.054 0.000 0.912 116 R CB 2.089 32.329 30.300 -0.100 0.000 1.187 116 R HN 0.550 nan 8.270 nan 0.000 0.464 117 V N -1.244 118.701 119.914 0.051 0.000 2.876 117 V HA 0.709 4.824 4.120 -0.008 0.000 0.312 117 V C -0.220 176.018 176.094 0.239 0.000 1.085 117 V CA -1.039 61.396 62.300 0.226 0.000 0.945 117 V CB 2.436 34.458 31.823 0.330 0.000 1.017 117 V HN 0.614 nan 8.190 nan 0.000 0.428 118 M N 3.095 122.944 119.600 0.414 0.000 2.602 118 M HA 0.566 5.041 4.480 -0.008 0.000 0.312 118 M C -1.005 175.586 176.300 0.485 0.000 1.181 118 M CA -0.303 55.273 55.300 0.459 0.000 0.910 118 M CB 2.275 35.085 32.600 0.351 0.000 1.723 118 M HN 0.812 nan 8.290 nan 0.000 0.459 119 C N 3.128 122.728 119.300 0.500 0.000 3.003 119 C HA 0.546 5.001 4.460 -0.008 0.000 0.241 119 C C -0.905 174.224 174.990 0.232 0.000 1.224 119 C CA -0.047 59.122 59.018 0.251 0.000 1.560 119 C CB -0.921 26.864 27.740 0.074 0.000 1.768 119 C HN 0.855 nan 8.230 nan 0.000 0.440 120 H N 1.067 120.193 119.070 0.094 0.000 3.064 120 H HA 0.212 4.763 4.556 -0.008 0.000 0.352 120 H C -1.235 174.095 175.328 0.002 0.000 1.260 120 H CA -0.211 55.847 56.048 0.016 0.000 1.160 120 H CB 1.765 31.552 29.762 0.041 0.000 1.879 120 H HN 0.573 nan 8.280 nan 0.000 0.544 121 D N 1.383 121.585 120.400 -0.331 0.000 2.581 121 D HA 0.073 4.708 4.640 -0.008 0.000 0.238 121 D C 1.059 177.424 176.300 0.109 0.000 1.145 121 D CA 0.966 54.896 54.000 -0.118 0.000 0.866 121 D CB 0.829 41.504 40.800 -0.209 0.000 1.151 121 D HN 0.579 nan 8.370 nan 0.000 0.500 122 A N 3.339 126.229 122.820 0.116 0.000 1.902 122 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 122 A C 2.248 179.955 177.584 0.206 0.000 1.181 122 A CA 1.295 53.440 52.037 0.181 0.000 0.623 122 A CB -0.555 18.554 19.000 0.181 0.000 0.818 122 A HN 0.549 nan 8.150 nan 0.000 0.443 123 V N 0.148 120.181 119.914 0.199 0.000 2.295 123 V HA -0.281 3.834 4.120 -0.008 0.000 0.246 123 V C 2.429 178.659 176.094 0.226 0.000 1.049 123 V CA 2.325 64.744 62.300 0.199 0.000 1.024 123 V CB -0.824 31.133 31.823 0.223 0.000 0.648 123 V HN 0.646 nan 8.190 nan 0.000 0.447 124 E N -0.222 120.139 120.200 0.269 0.000 2.085 124 E HA -0.194 4.151 4.350 -0.008 0.000 0.194 124 E C 2.236 179.102 176.600 0.443 0.000 0.994 124 E CA 1.603 58.216 56.400 0.355 0.000 0.801 124 E CB -0.243 29.611 29.700 0.257 0.000 0.743 124 E HN 0.473 nan 8.360 nan 0.000 0.453 125 V N 1.494 121.648 119.914 0.401 0.000 2.343 125 V HA -0.259 3.856 4.120 -0.008 0.000 0.247 125 V C 2.333 178.554 176.094 0.211 0.000 1.051 125 V CA 1.458 63.970 62.300 0.354 0.000 1.036 125 V CB -0.461 31.551 31.823 0.315 0.000 0.654 125 V HN 0.244 nan 8.190 nan 0.000 0.451 126 L N -1.026 120.280 121.223 0.139 0.000 2.017 126 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 126 L C 2.708 179.580 176.870 0.003 0.000 1.073 126 L CA 1.630 56.479 54.840 0.015 0.000 0.745 126 L CB -0.841 41.157 42.059 -0.102 0.000 0.894 126 L HN 0.396 nan 8.230 nan 0.000 0.432 127 H N 0.242 119.376 119.070 0.107 0.000 2.326 127 H HA -0.072 4.480 4.556 -0.008 0.000 0.301 127 H C 2.140 177.506 175.328 0.064 0.000 1.081 127 H CA 1.192 57.289 56.048 0.082 0.000 1.334 127 H CB 0.181 30.005 29.762 0.103 0.000 1.385 127 H HN 0.210 nan 8.280 nan 0.000 0.504 128 K N -0.236 120.298 120.400 0.225 0.000 2.242 128 K HA 0.133 4.449 4.320 -0.008 0.000 0.200 128 K C 1.829 178.418 176.600 -0.019 0.000 1.050 128 K CA 0.512 56.853 56.287 0.091 0.000 0.981 128 K CB 0.511 33.060 32.500 0.082 0.000 0.795 128 K HN 0.295 nan 8.250 nan 0.000 0.477 129 M N -0.105 119.499 119.600 0.007 0.000 2.296 129 M HA 0.195 4.670 4.480 -0.008 0.000 0.291 129 M C -0.177 176.088 176.300 -0.059 0.000 1.013 129 M CA 0.014 55.279 55.300 -0.058 0.000 1.089 129 M CB 1.111 33.683 32.600 -0.046 0.000 1.677 129 M HN -0.207 nan 8.290 nan 0.000 0.584 130 I N 2.679 123.250 120.570 0.002 0.000 2.304 130 I HA 0.351 4.516 4.170 -0.008 0.000 0.291 130 I C -2.403 173.696 176.117 -0.030 0.000 1.018 130 I CA -2.674 58.639 61.300 0.022 0.000 1.260 130 I CB 0.260 38.322 38.000 0.103 0.000 1.390 130 I HN -0.199 nan 8.210 nan 0.000 0.475 131 P HA 0.114 nan 4.420 nan 0.000 0.271 131 P C -0.528 176.765 177.300 -0.012 0.000 1.218 131 P CA -0.319 62.736 63.100 -0.074 0.000 0.780 131 P CB 0.578 32.198 31.700 -0.132 0.000 0.901 132 D N 2.227 122.616 120.400 -0.018 0.000 2.449 132 D HA -0.051 4.584 4.640 -0.008 0.000 0.236 132 D C 0.884 177.184 176.300 0.000 0.000 1.149 132 D CA 0.772 54.763 54.000 -0.014 0.000 0.878 132 D CB -0.241 40.547 40.800 -0.021 0.000 1.198 132 D HN 0.406 nan 8.370 nan 0.000 0.446 133 N N -0.051 118.647 118.700 -0.003 0.000 2.741 133 N HA -0.220 4.515 4.740 -0.008 0.000 0.251 133 N C 0.654 176.185 175.510 0.034 0.000 1.112 133 N CA 1.118 54.171 53.050 0.004 0.000 0.750 133 N CB -1.514 36.971 38.487 -0.004 0.000 1.119 133 N HN 0.456 nan 8.380 nan 0.000 0.561 134 S N -1.285 114.459 115.700 0.073 0.000 2.503 134 S HA 0.250 4.715 4.470 -0.008 0.000 0.215 134 S C 0.675 175.347 174.600 0.119 0.000 1.003 134 S CA -0.307 57.985 58.200 0.153 0.000 0.910 134 S CB 0.609 63.989 63.200 0.301 0.000 0.790 134 S HN 0.300 nan 8.310 nan 0.000 0.514 135 L N 1.776 123.033 121.223 0.057 0.000 2.309 135 L HA 0.597 4.932 4.340 -0.008 0.000 0.282 135 L C 1.356 178.211 176.870 -0.025 0.000 1.036 135 L CA -0.917 53.915 54.840 -0.013 0.000 0.806 135 L CB 1.541 43.595 42.059 -0.010 0.000 1.220 135 L HN 0.052 nan 8.230 nan 0.000 0.429 136 R N 2.699 123.159 120.500 -0.066 0.000 2.093 136 R HA 0.165 4.500 4.340 -0.008 0.000 0.224 136 R C 0.010 176.314 176.300 0.007 0.000 1.101 136 R CA 1.367 57.442 56.100 -0.042 0.000 0.979 136 R CB 0.240 30.486 30.300 -0.090 0.000 0.877 136 R HN 0.673 nan 8.270 nan 0.000 0.441 137 M N -0.517 119.085 119.600 0.004 0.000 2.465 137 M HA 0.401 4.876 4.480 -0.008 0.000 0.284 137 M C -1.853 174.487 176.300 0.067 0.000 1.212 137 M CA -0.777 54.568 55.300 0.075 0.000 0.910 137 M CB 2.399 35.067 32.600 0.112 0.000 1.725 137 M HN -0.190 nan 8.290 nan 0.000 0.477 138 V N 3.730 123.717 119.914 0.121 0.000 2.531 138 V HA 0.501 4.616 4.120 -0.008 0.000 0.301 138 V C -0.991 175.228 176.094 0.207 0.000 1.034 138 V CA -0.529 61.823 62.300 0.087 0.000 0.865 138 V CB 2.029 33.789 31.823 -0.106 0.000 0.995 138 V HN 0.856 nan 8.190 nan 0.000 0.424 139 Q N 3.703 123.521 119.800 0.031 0.000 2.312 139 Q HA 0.712 5.047 4.340 -0.008 0.000 0.263 139 Q C -1.279 174.550 176.000 -0.286 0.000 0.995 139 Q CA -0.759 54.859 55.803 -0.307 0.000 0.853 139 Q CB 2.906 31.209 28.738 -0.725 0.000 1.300 139 Q HN 0.559 nan 8.270 nan 0.000 0.448 140 L N 3.321 124.354 121.223 -0.317 0.000 2.485 140 L HA 0.464 4.799 4.340 -0.008 0.000 0.260 140 L C -1.972 174.844 176.870 -0.089 0.000 0.998 140 L CA -0.209 54.584 54.840 -0.079 0.000 0.883 140 L CB 0.692 42.913 42.059 0.270 0.000 1.196 140 L HN 0.414 nan 8.230 nan 0.000 0.443 141 F N 5.149 125.080 119.950 -0.031 0.000 2.411 141 F HA 0.514 5.035 4.527 -0.010 0.000 0.352 141 F C 0.138 175.931 175.800 -0.011 0.000 1.123 141 F CA -1.343 56.546 58.000 -0.184 0.000 1.044 141 F CB 0.654 39.629 39.000 -0.042 0.000 1.135 141 F HN 0.332 nan 8.300 nan 0.000 0.461 142 F N 1.970 122.063 119.950 0.238 0.000 2.969 142 F HA -0.205 4.318 4.527 -0.008 0.000 0.273 142 F C -1.945 173.917 175.800 0.104 0.000 0.986 142 F CA -1.021 57.056 58.000 0.130 0.000 0.926 142 F CB -2.224 36.831 39.000 0.092 0.000 0.887 142 F HN 0.205 nan 8.300 nan 0.000 0.816 143 P HA 0.005 nan 4.420 nan 0.000 0.269 143 P C 0.345 177.785 177.300 0.233 0.000 1.215 143 P CA -0.116 63.109 63.100 0.208 0.000 0.780 143 P CB 0.719 32.556 31.700 0.229 0.000 0.898 144 D N 3.282 123.724 120.400 0.071 0.000 2.662 144 D HA -0.086 4.549 4.640 -0.008 0.000 0.237 144 D C -1.074 175.144 176.300 -0.136 0.000 1.154 144 D CA -0.842 53.025 54.000 -0.221 0.000 0.861 144 D CB 0.491 41.002 40.800 -0.480 0.000 1.146 144 D HN 0.236 nan 8.370 nan 0.000 0.518 145 P HA -0.063 nan 4.420 nan 0.000 0.231 145 P C -0.053 177.049 177.300 -0.331 0.000 1.168 145 P CA 0.143 63.139 63.100 -0.173 0.000 0.779 145 P CB -0.146 31.481 31.700 -0.122 0.000 0.844 146 W N 0.027 121.035 121.300 -0.488 0.000 6.562 146 W HA -0.192 4.463 4.660 -0.009 0.000 0.418 146 W C 1.224 177.594 176.519 -0.249 0.000 1.645 146 W CA 0.227 57.361 57.345 -0.351 0.000 1.086 146 W CB -3.254 26.048 29.460 -0.263 0.000 2.865 146 W HN 0.318 nan 8.180 nan 0.000 1.517 147 H N -0.535 118.388 119.070 -0.246 0.000 2.330 147 H HA -0.205 4.346 4.556 -0.008 0.000 0.290 147 H C 1.371 176.703 175.328 0.006 0.000 1.111 147 H CA 1.655 57.540 56.048 -0.272 0.000 1.226 147 H CB -0.024 29.438 29.762 -0.501 0.000 1.355 147 H HN 0.164 nan 8.280 nan 0.000 0.485 148 K N 0.969 121.461 120.400 0.154 0.000 2.451 148 K HA 0.124 4.439 4.320 -0.008 0.000 0.280 148 K C 1.097 177.696 176.600 -0.002 0.000 1.020 148 K CA 0.039 56.353 56.287 0.046 0.000 1.008 148 K CB 1.034 33.476 32.500 -0.098 0.000 0.917 148 K HN 0.258 nan 8.250 nan 0.000 0.478 149 A N 4.341 127.148 122.820 -0.020 0.000 1.940 149 A HA -0.235 4.080 4.320 -0.008 0.000 0.219 149 A C 2.008 179.534 177.584 -0.097 0.000 1.176 149 A CA 1.703 53.717 52.037 -0.039 0.000 0.631 149 A CB -0.493 18.491 19.000 -0.026 0.000 0.814 149 A HN 0.922 nan 8.150 nan 0.000 0.446 150 R N -1.052 119.341 120.500 -0.179 0.000 2.237 150 R HA -0.102 4.233 4.340 -0.008 0.000 0.219 150 R C 0.867 177.034 176.300 -0.222 0.000 1.080 150 R CA 1.808 57.772 56.100 -0.228 0.000 0.995 150 R CB -0.685 29.445 30.300 -0.283 0.000 0.875 150 R HN 0.731 nan 8.270 nan 0.000 0.462 151 H N 0.228 119.242 119.070 -0.094 0.000 2.594 151 H HA 0.101 4.653 4.556 -0.008 0.000 0.279 151 H C 1.125 176.283 175.328 -0.284 0.000 1.042 151 H CA 0.048 55.964 56.048 -0.220 0.000 1.177 151 H CB 0.311 30.009 29.762 -0.107 0.000 1.524 151 H HN 0.523 nan 8.280 nan 0.000 0.537 152 N N 1.337 119.975 118.700 -0.104 0.000 2.137 152 N HA -0.200 4.535 4.740 -0.008 0.000 0.190 152 N C 1.391 176.758 175.510 -0.239 0.000 1.017 152 N CA 1.188 54.135 53.050 -0.172 0.000 0.859 152 N CB 0.050 38.446 38.487 -0.153 0.000 1.002 152 N HN 0.030 nan 8.380 nan 0.000 0.428 153 K N 0.205 120.481 120.400 -0.206 0.000 2.439 153 K HA 0.055 4.370 4.320 -0.008 0.000 0.197 153 K C 1.624 178.063 176.600 -0.268 0.000 1.041 153 K CA 0.398 56.573 56.287 -0.186 0.000 0.970 153 K CB -0.021 32.400 32.500 -0.131 0.000 0.773 153 K HN 0.459 nan 8.250 nan 0.000 0.479 154 R N 0.632 120.853 120.500 -0.466 0.000 2.236 154 R HA 0.035 4.370 4.340 -0.008 0.000 0.208 154 R C 0.491 176.485 176.300 -0.509 0.000 1.036 154 R CA 0.185 55.856 56.100 -0.716 0.000 1.001 154 R CB 0.001 29.345 30.300 -1.595 0.000 0.896 154 R HN 0.066 nan 8.270 nan 0.000 0.464 155 R N 1.329 121.627 120.500 -0.336 0.000 2.484 155 R HA -0.027 4.308 4.340 -0.008 0.000 0.293 155 R C 1.279 177.587 176.300 0.013 0.000 1.023 155 R CA -0.008 56.027 56.100 -0.107 0.000 1.037 155 R CB 0.454 30.559 30.300 -0.325 0.000 0.951 155 R HN 0.182 nan 8.270 nan 0.000 0.418 156 I N 3.140 123.750 120.570 0.066 0.000 2.394 156 I HA -0.146 4.019 4.170 -0.008 0.000 0.251 156 I C 0.209 176.236 176.117 -0.150 0.000 1.136 156 I CA 0.889 62.082 61.300 -0.178 0.000 1.425 156 I CB 0.508 38.274 38.000 -0.391 0.000 1.079 156 I HN 0.274 nan 8.210 nan 0.000 0.425 157 V N 4.348 124.391 119.914 0.215 0.000 2.397 157 V HA 0.121 4.236 4.120 -0.008 0.000 0.262 157 V C -0.194 176.136 176.094 0.394 0.000 1.047 157 V CA 0.223 62.748 62.300 0.376 0.000 1.003 157 V CB 0.017 32.038 31.823 0.331 0.000 1.037 157 V HN 0.315 nan 8.190 nan 0.000 0.480 158 Q N 2.758 122.768 119.800 0.350 0.000 2.565 158 Q HA 0.434 4.769 4.340 -0.008 0.000 0.294 158 Q C 0.835 176.978 176.000 0.240 0.000 1.005 158 Q CA -0.789 55.176 55.803 0.271 0.000 0.771 158 Q CB 2.118 30.994 28.738 0.230 0.000 1.486 158 Q HN 0.232 nan 8.270 nan 0.000 0.422 159 V N 1.377 121.389 119.914 0.163 0.000 2.255 159 V HA -0.211 3.904 4.120 -0.008 0.000 0.247 159 V C -1.016 175.170 176.094 0.152 0.000 1.051 159 V CA 2.399 64.780 62.300 0.136 0.000 1.018 159 V CB -1.398 30.483 31.823 0.096 0.000 0.641 159 V HN 0.608 nan 8.190 nan 0.000 0.445 160 P HA -0.183 nan 4.420 nan 0.000 0.216 160 P C 1.722 179.126 177.300 0.173 0.000 1.150 160 P CA 1.462 64.650 63.100 0.146 0.000 0.837 160 P CB -0.145 31.643 31.700 0.147 0.000 0.786 161 F N 0.913 120.914 119.950 0.086 0.000 2.102 161 F HA -0.136 4.387 4.527 -0.007 0.000 0.298 161 F C 2.176 178.021 175.800 0.075 0.000 1.105 161 F CA 1.637 59.681 58.000 0.072 0.000 1.239 161 F CB -0.887 38.177 39.000 0.106 0.000 0.991 161 F HN -0.136 nan 8.300 nan 0.000 0.474 162 A N 0.129 123.028 122.820 0.132 0.000 1.930 162 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 162 A C 2.162 179.809 177.584 0.104 0.000 1.175 162 A CA 1.570 53.688 52.037 0.136 0.000 0.627 162 A CB -0.722 18.465 19.000 0.313 0.000 0.815 162 A HN 0.484 nan 8.150 nan 0.000 0.443 163 E N -0.462 119.771 120.200 0.055 0.000 2.051 163 E HA -0.204 4.141 4.350 -0.008 0.000 0.192 163 E C 2.000 178.529 176.600 -0.119 0.000 0.991 163 E CA 1.368 57.749 56.400 -0.032 0.000 0.799 163 E CB -0.445 29.254 29.700 -0.002 0.000 0.748 163 E HN 0.532 nan 8.360 nan 0.000 0.449 164 L N 0.998 122.129 121.223 -0.153 0.000 2.017 164 L HA -0.159 4.176 4.340 -0.008 0.000 0.208 164 L C 2.366 179.051 176.870 -0.309 0.000 1.073 164 L CA 1.353 56.060 54.840 -0.222 0.000 0.745 164 L CB -0.570 41.326 42.059 -0.273 0.000 0.894 164 L HN -0.111 nan 8.230 nan 0.000 0.432 165 V N -0.018 119.609 119.914 -0.478 0.000 2.332 165 V HA -0.352 3.763 4.120 -0.008 0.000 0.248 165 V C 2.686 178.609 176.094 -0.286 0.000 1.055 165 V CA 2.240 64.217 62.300 -0.537 0.000 1.038 165 V CB -0.747 30.448 31.823 -1.047 0.000 0.651 165 V HN 0.545 nan 8.190 nan 0.000 0.450 166 K N 0.627 120.915 120.400 -0.188 0.000 2.097 166 K HA -0.202 4.113 4.320 -0.008 0.000 0.206 166 K C 2.336 178.824 176.600 -0.187 0.000 1.049 166 K CA 1.759 57.909 56.287 -0.228 0.000 0.933 166 K CB -0.255 31.902 32.500 -0.572 0.000 0.717 166 K HN 0.636 nan 8.250 nan 0.000 0.442 167 S N 0.163 115.763 115.700 -0.166 0.000 2.442 167 S HA -0.056 4.409 4.470 -0.008 0.000 0.236 167 S C 1.413 175.962 174.600 -0.085 0.000 1.007 167 S CA 0.747 58.879 58.200 -0.114 0.000 0.965 167 S CB -0.027 63.118 63.200 -0.092 0.000 0.773 167 S HN 0.184 nan 8.310 nan 0.000 0.504 168 K N 0.711 121.053 120.400 -0.098 0.000 2.379 168 K HA 0.392 4.707 4.320 -0.008 0.000 0.194 168 K C 0.391 176.974 176.600 -0.029 0.000 1.031 168 K CA -0.047 56.207 56.287 -0.055 0.000 1.037 168 K CB -0.287 32.173 32.500 -0.068 0.000 0.824 168 K HN 0.435 nan 8.250 nan 0.000 0.516 169 L N 3.198 124.394 121.223 -0.045 0.000 2.371 169 L HA 0.097 4.432 4.340 -0.008 0.000 0.272 169 L C 0.978 177.844 176.870 -0.008 0.000 1.124 169 L CA -0.439 54.395 54.840 -0.011 0.000 0.816 169 L CB 0.698 42.769 42.059 0.019 0.000 1.129 169 L HN 0.169 nan 8.230 nan 0.000 0.448 170 Q N 2.832 122.635 119.800 0.006 0.000 2.454 170 Q HA 0.291 4.626 4.340 -0.008 0.000 0.247 170 Q C -0.501 175.503 176.000 0.006 0.000 1.028 170 Q CA -0.643 55.162 55.803 0.004 0.000 0.910 170 Q CB 0.833 29.575 28.738 0.007 0.000 1.276 170 Q HN 0.498 nan 8.270 nan 0.000 0.489 171 L N 1.686 122.908 121.223 -0.001 0.000 2.525 171 L HA 0.033 4.368 4.340 -0.008 0.000 0.278 171 L C 1.310 178.190 176.870 0.017 0.000 1.218 171 L CA 1.608 56.450 54.840 0.004 0.000 0.878 171 L CB -0.037 42.020 42.059 -0.003 0.000 1.127 171 L HN 1.182 nan 8.230 nan 0.000 0.492 172 G N 2.191 111.011 108.800 0.033 0.000 2.225 172 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.254 172 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.254 172 G C 0.584 175.517 174.900 0.055 0.000 0.988 172 G CA -0.102 45.021 45.100 0.040 0.000 0.625 172 G HN 1.016 nan 8.290 nan 0.000 0.527 173 G N -0.844 107.992 108.800 0.060 0.000 2.636 173 G HA2 0.569 4.524 3.960 -0.008 0.000 0.246 173 G HA3 0.569 4.524 3.960 -0.008 0.000 0.246 173 G C -0.263 174.722 174.900 0.141 0.000 1.216 173 G CA 0.429 45.576 45.100 0.079 0.000 0.854 173 G HN 1.061 nan 8.290 nan 0.000 0.572 174 V N 1.313 121.326 119.914 0.165 0.000 2.588 174 V HA 0.375 4.490 4.120 -0.008 0.000 0.304 174 V C -1.007 175.286 176.094 0.333 0.000 1.042 174 V CA -0.814 61.626 62.300 0.234 0.000 0.877 174 V CB 1.718 33.643 31.823 0.171 0.000 0.996 174 V HN 0.618 nan 8.190 nan 0.000 0.425 175 F N 5.060 125.120 119.950 0.183 0.000 2.371 175 F HA 0.459 4.981 4.527 -0.009 0.000 0.363 175 F C -0.095 175.823 175.800 0.197 0.000 1.122 175 F CA -0.885 57.195 58.000 0.134 0.000 1.129 175 F CB 0.251 39.269 39.000 0.031 0.000 1.173 175 F HN 0.645 nan 8.300 nan 0.000 0.489 176 H N 8.551 127.772 119.070 0.252 0.000 2.551 176 H HA 0.504 5.055 4.556 -0.009 0.000 0.321 176 H C -0.773 174.572 175.328 0.029 0.000 1.028 176 H CA -0.941 55.178 56.048 0.118 0.000 1.215 176 H CB 1.087 31.000 29.762 0.252 0.000 1.414 176 H HN 0.716 nan 8.280 nan 0.000 0.480 177 M N 3.772 123.386 119.600 0.024 0.000 2.598 177 M HA 0.803 5.278 4.480 -0.008 0.000 0.317 177 M C -1.754 174.571 176.300 0.041 0.000 1.179 177 M CA -1.037 54.208 55.300 -0.092 0.000 0.936 177 M CB 2.620 35.019 32.600 -0.336 0.000 1.713 177 M HN 0.499 nan 8.290 nan 0.000 0.460 178 A N 1.216 123.997 122.820 -0.064 0.000 2.486 178 A HA 0.854 5.169 4.320 -0.008 0.000 0.300 178 A C -0.999 176.329 177.584 -0.427 0.000 1.048 178 A CA -0.612 51.276 52.037 -0.249 0.000 0.696 178 A CB 2.160 20.846 19.000 -0.523 0.000 1.278 178 A HN 0.931 nan 8.150 nan 0.000 0.405 179 T N -0.088 114.355 114.554 -0.186 0.000 2.923 179 T HA 0.490 4.835 4.350 -0.008 0.000 0.311 179 T C -0.912 174.060 174.700 0.452 0.000 1.183 179 T CA 0.047 62.180 62.100 0.055 0.000 1.020 179 T CB 1.344 70.236 68.868 0.040 0.000 1.165 179 T HN 0.730 nan 8.240 nan 0.000 0.482 180 D N 1.388 122.167 120.400 0.631 0.000 2.342 180 D HA 0.063 4.698 4.640 -0.008 0.000 0.221 180 D C 0.085 176.768 176.300 0.638 0.000 1.101 180 D CA -0.265 54.128 54.000 0.655 0.000 0.837 180 D CB 0.155 41.204 40.800 0.414 0.000 0.938 180 D HN 0.444 nan 8.370 nan 0.000 0.508 181 W N 2.006 123.437 121.300 0.219 0.000 2.336 181 W HA 0.244 4.898 4.660 -0.009 0.000 0.315 181 W C 0.740 177.094 176.519 -0.275 0.000 1.016 181 W CA -0.762 56.606 57.345 0.039 0.000 1.318 181 W CB 1.355 30.921 29.460 0.176 0.000 1.247 181 W HN -0.047 nan 8.180 nan 0.000 0.414 182 E N 4.679 124.291 120.200 -0.981 0.000 2.085 182 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 182 E C -0.900 175.295 176.600 -0.675 0.000 0.994 182 E CA 1.737 57.355 56.400 -1.304 0.000 0.801 182 E CB -0.305 28.701 29.700 -1.156 0.000 0.743 182 E HN 0.181 nan 8.360 nan 0.000 0.453 183 P HA -0.184 nan 4.420 nan 0.000 0.216 183 P C 0.909 178.283 177.300 0.122 0.000 1.150 183 P CA 1.060 64.058 63.100 -0.169 0.000 0.837 183 P CB -0.175 31.461 31.700 -0.107 0.000 0.786 184 Y N 0.791 121.157 120.300 0.110 0.000 2.200 184 Y HA -0.086 4.460 4.550 -0.007 0.000 0.290 184 Y C 2.404 178.368 175.900 0.106 0.000 1.137 184 Y CA 0.765 58.986 58.100 0.203 0.000 1.163 184 Y CB -1.290 37.349 38.460 0.298 0.000 0.988 184 Y HN -0.129 nan 8.280 nan 0.000 0.518 185 A N 0.156 122.990 122.820 0.023 0.000 1.908 185 A HA -0.231 4.084 4.320 -0.008 0.000 0.218 185 A C 2.171 179.817 177.584 0.104 0.000 1.181 185 A CA 1.996 53.983 52.037 -0.084 0.000 0.627 185 A CB -0.714 17.932 19.000 -0.590 0.000 0.818 185 A HN 0.588 nan 8.150 nan 0.000 0.445 186 E N -1.536 118.693 120.200 0.048 0.000 2.072 186 E HA -0.199 4.146 4.350 -0.008 0.000 0.191 186 E C 2.055 178.742 176.600 0.144 0.000 0.985 186 E CA 0.991 57.458 56.400 0.112 0.000 0.801 186 E CB -0.364 29.362 29.700 0.045 0.000 0.750 186 E HN 0.844 nan 8.360 nan 0.000 0.452 187 H N 0.854 119.997 119.070 0.121 0.000 2.321 187 H HA -0.104 4.448 4.556 -0.008 0.000 0.300 187 H C 2.128 177.538 175.328 0.136 0.000 1.087 187 H CA 1.509 57.648 56.048 0.150 0.000 1.319 187 H CB 0.017 29.916 29.762 0.228 0.000 1.379 187 H HN 0.134 nan 8.280 nan 0.000 0.501 188 M N 0.020 119.656 119.600 0.060 0.000 2.082 188 M HA -0.205 4.270 4.480 -0.008 0.000 0.258 188 M C 2.603 178.828 176.300 -0.126 0.000 1.069 188 M CA 1.403 56.650 55.300 -0.088 0.000 1.102 188 M CB -0.269 32.278 32.600 -0.088 0.000 1.336 188 M HN 0.236 nan 8.290 nan 0.000 0.404 189 L N 0.476 121.694 121.223 -0.009 0.000 2.046 189 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 189 L C 2.244 179.085 176.870 -0.048 0.000 1.077 189 L CA 1.970 56.811 54.840 0.002 0.000 0.747 189 L CB -0.671 41.388 42.059 0.000 0.000 0.896 189 L HN 0.337 nan 8.230 nan 0.000 0.432 190 E N -1.041 119.124 120.200 -0.058 0.000 2.051 190 E HA -0.196 4.149 4.350 -0.008 0.000 0.192 190 E C 2.100 178.639 176.600 -0.102 0.000 0.991 190 E CA 1.726 58.093 56.400 -0.055 0.000 0.799 190 E CB -0.066 29.621 29.700 -0.021 0.000 0.748 190 E HN 0.373 nan 8.360 nan 0.000 0.449 191 V N 1.109 120.901 119.914 -0.205 0.000 2.255 191 V HA -0.306 3.809 4.120 -0.008 0.000 0.247 191 V C 2.503 178.498 176.094 -0.165 0.000 1.051 191 V CA 1.766 63.959 62.300 -0.177 0.000 1.018 191 V CB -0.397 31.288 31.823 -0.230 0.000 0.641 191 V HN 0.431 nan 8.190 nan 0.000 0.445 192 M N -0.458 118.947 119.600 -0.325 0.000 2.175 192 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 192 M C 2.369 178.446 176.300 -0.370 0.000 1.063 192 M CA 1.565 56.486 55.300 -0.633 0.000 1.119 192 M CB -1.388 30.294 32.600 -1.531 0.000 1.377 192 M HN 0.341 nan 8.290 nan 0.000 0.415 193 S N 0.944 116.565 115.700 -0.133 0.000 2.442 193 S HA -0.070 4.395 4.470 -0.008 0.000 0.236 193 S C 1.913 176.558 174.600 0.075 0.000 1.007 193 S CA 1.399 59.648 58.200 0.080 0.000 0.965 193 S CB -0.339 62.916 63.200 0.092 0.000 0.773 193 S HN 0.653 nan 8.310 nan 0.000 0.504 194 S N 0.436 116.157 115.700 0.035 0.000 2.558 194 S HA 0.230 4.695 4.470 -0.008 0.000 0.217 194 S C 0.405 175.059 174.600 0.090 0.000 0.975 194 S CA -0.166 58.070 58.200 0.061 0.000 0.912 194 S CB -0.368 62.856 63.200 0.040 0.000 0.776 194 S HN 0.375 nan 8.310 nan 0.000 0.526 195 I N 2.835 123.467 120.570 0.103 0.000 2.307 195 I HA 0.282 4.447 4.170 -0.008 0.000 0.289 195 I C -0.349 175.826 176.117 0.097 0.000 1.021 195 I CA -0.776 60.592 61.300 0.113 0.000 1.224 195 I CB 1.057 39.169 38.000 0.186 0.000 1.376 195 I HN 0.014 nan 8.210 nan 0.000 0.470 196 D N 5.055 125.467 120.400 0.021 0.000 2.493 196 D HA 0.232 4.868 4.640 -0.008 0.000 0.240 196 D C 1.088 177.318 176.300 -0.116 0.000 1.142 196 D CA 1.642 55.586 54.000 -0.092 0.000 0.872 196 D CB 0.833 41.401 40.800 -0.387 0.000 1.173 196 D HN 0.837 nan 8.370 nan 0.000 0.467 197 G N 2.430 111.183 108.800 -0.078 0.000 2.195 197 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.224 197 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.224 197 G C -0.223 174.629 174.900 -0.082 0.000 0.990 197 G CA -0.084 44.944 45.100 -0.119 0.000 0.639 197 G HN 0.455 nan 8.290 nan 0.000 0.514 198 Y N 1.094 121.440 120.300 0.076 0.000 2.331 198 Y HA 0.647 5.191 4.550 -0.010 0.000 0.338 198 Y C 0.431 176.486 175.900 0.259 0.000 0.992 198 Y CA -1.291 56.915 58.100 0.176 0.000 1.121 198 Y CB 1.652 40.190 38.460 0.129 0.000 1.184 198 Y HN 0.121 nan 8.280 nan 0.000 0.469 199 K N 3.749 124.408 120.400 0.432 0.000 2.307 199 K HA 0.265 4.580 4.320 -0.008 0.000 0.263 199 K C -0.526 176.113 176.600 0.065 0.000 0.973 199 K CA -0.730 55.696 56.287 0.233 0.000 0.846 199 K CB 0.648 33.220 32.500 0.120 0.000 1.100 199 K HN 0.579 nan 8.250 nan 0.000 0.438 200 N N 4.575 123.171 118.700 -0.173 0.000 2.452 200 N HA -0.004 4.731 4.740 -0.008 0.000 0.266 200 N C 0.633 175.890 175.510 -0.422 0.000 1.209 200 N CA 0.226 52.797 53.050 -0.798 0.000 0.929 200 N CB 0.582 38.660 38.487 -0.683 0.000 1.063 200 N HN 0.672 nan 8.380 nan 0.000 0.472 201 L N 1.208 122.174 121.223 -0.428 0.000 2.554 201 L HA 0.066 4.401 4.340 -0.008 0.000 0.226 201 L C 1.108 177.859 176.870 -0.198 0.000 1.137 201 L CA 0.076 54.781 54.840 -0.224 0.000 0.863 201 L CB -0.258 41.706 42.059 -0.158 0.000 0.985 201 L HN 0.419 nan 8.230 nan 0.000 0.451 202 S N 0.388 115.930 115.700 -0.262 0.000 2.516 202 S HA -0.006 4.459 4.470 -0.008 0.000 0.282 202 S C 1.178 175.704 174.600 -0.123 0.000 1.286 202 S CA -0.321 57.777 58.200 -0.170 0.000 1.066 202 S CB 0.659 63.744 63.200 -0.192 0.000 0.884 202 S HN 0.296 nan 8.310 nan 0.000 0.491 203 E N 2.628 122.783 120.200 -0.075 0.000 2.347 203 E HA -0.060 4.285 4.350 -0.008 0.000 0.196 203 E C 1.243 177.818 176.600 -0.042 0.000 1.008 203 E CA 0.927 57.296 56.400 -0.052 0.000 0.852 203 E CB 0.065 29.745 29.700 -0.033 0.000 0.783 203 E HN 0.787 nan 8.360 nan 0.000 0.505 204 S N 0.461 116.136 115.700 -0.042 0.000 2.582 204 S HA 0.085 4.550 4.470 -0.008 0.000 0.234 204 S C 0.574 175.138 174.600 -0.060 0.000 0.961 204 S CA -0.263 57.919 58.200 -0.031 0.000 0.953 204 S CB 0.118 63.318 63.200 0.000 0.000 0.800 204 S HN 0.152 nan 8.310 nan 0.000 0.471 205 N N 1.841 120.486 118.700 -0.092 0.000 2.714 205 N HA -0.198 4.537 4.740 -0.008 0.000 0.250 205 N C -0.180 175.230 175.510 -0.166 0.000 1.117 205 N CA 1.723 54.706 53.050 -0.112 0.000 0.719 205 N CB -1.155 37.297 38.487 -0.059 0.000 1.081 205 N HN 0.845 nan 8.380 nan 0.000 0.557 206 D N -2.727 117.527 120.400 -0.244 0.000 2.845 206 D HA 0.156 4.791 4.640 -0.008 0.000 0.155 206 D C -0.296 175.630 176.300 -0.625 0.000 1.490 206 D CA 0.326 54.015 54.000 -0.518 0.000 1.548 206 D CB -0.107 40.327 40.800 -0.611 0.000 1.523 206 D HN 0.183 nan 8.370 nan 0.000 0.233 207 Y N 0.604 120.936 120.300 0.053 0.000 2.562 207 Y HA 0.602 5.147 4.550 -0.009 0.000 0.343 207 Y C 0.167 176.068 175.900 0.001 0.000 1.025 207 Y CA -1.624 56.516 58.100 0.067 0.000 1.082 207 Y CB 2.187 40.750 38.460 0.171 0.000 1.264 207 Y HN 0.147 nan 8.280 nan 0.000 0.478 208 V N -0.398 119.604 119.914 0.147 0.000 2.769 208 V HA 0.734 4.849 4.120 -0.008 0.000 0.312 208 V C -2.607 173.502 176.094 0.024 0.000 1.058 208 V CA -2.842 59.474 62.300 0.027 0.000 0.952 208 V CB 1.298 33.084 31.823 -0.062 0.000 1.019 208 V HN 0.614 nan 8.190 nan 0.000 0.445 209 P HA 0.091 nan 4.420 nan 0.000 0.266 209 P C -0.193 177.062 177.300 -0.076 0.000 1.195 209 P CA -0.210 62.864 63.100 -0.044 0.000 0.768 209 P CB 0.402 32.078 31.700 -0.041 0.000 0.838 210 R N 4.511 124.946 120.500 -0.108 0.000 2.486 210 R HA 0.044 4.379 4.340 -0.008 0.000 0.303 210 R C -1.799 174.457 176.300 -0.073 0.000 0.958 210 R CA -0.764 55.282 56.100 -0.090 0.000 1.077 210 R CB -0.271 29.950 30.300 -0.132 0.000 0.921 210 R HN 0.408 nan 8.270 nan 0.000 0.406 211 P HA 0.132 nan 4.420 nan 0.000 0.278 211 P C -0.248 177.057 177.300 0.009 0.000 1.266 211 P CA -0.309 62.773 63.100 -0.031 0.000 0.807 211 P CB 1.011 32.681 31.700 -0.049 0.000 1.094 212 A N 0.995 123.823 122.820 0.014 0.000 2.019 212 A HA -0.148 4.167 4.320 -0.008 0.000 0.219 212 A C 2.019 179.636 177.584 0.055 0.000 1.164 212 A CA 2.009 54.058 52.037 0.021 0.000 0.644 212 A CB -1.677 17.333 19.000 0.017 0.000 0.805 212 A HN 0.656 nan 8.150 nan 0.000 0.449 213 S N -1.271 114.493 115.700 0.107 0.000 2.595 213 S HA 0.020 4.485 4.470 -0.008 0.000 0.235 213 S C 0.797 175.539 174.600 0.237 0.000 0.974 213 S CA 0.460 58.773 58.200 0.188 0.000 0.942 213 S CB -0.179 63.176 63.200 0.259 0.000 0.766 213 S HN 0.572 nan 8.310 nan 0.000 0.536 214 R N 1.455 122.026 120.500 0.119 0.000 2.532 214 R HA 0.501 4.837 4.340 -0.008 0.000 0.297 214 R C -3.409 172.847 176.300 -0.073 0.000 0.984 214 R CA -2.039 54.013 56.100 -0.080 0.000 0.884 214 R CB 1.510 31.525 30.300 -0.476 0.000 1.182 214 R HN 0.092 nan 8.270 nan 0.000 0.442 215 P HA 0.106 nan 4.420 nan 0.000 0.276 215 P C -0.585 176.693 177.300 -0.036 0.000 1.244 215 P CA -0.595 62.486 63.100 -0.032 0.000 0.801 215 P CB 0.824 32.518 31.700 -0.010 0.000 1.006 216 V N 1.572 121.462 119.914 -0.040 0.000 2.788 216 V HA 0.140 4.255 4.120 -0.008 0.000 0.307 216 V C 1.106 177.167 176.094 -0.056 0.000 1.069 216 V CA 0.736 63.012 62.300 -0.041 0.000 1.173 216 V CB 0.031 31.823 31.823 -0.051 0.000 0.925 216 V HN 0.832 nan 8.190 nan 0.000 0.492 217 T N 1.652 116.165 114.554 -0.069 0.000 2.905 217 T HA 0.448 4.793 4.350 -0.008 0.000 0.283 217 T C 0.668 175.172 174.700 -0.327 0.000 1.031 217 T CA -0.903 61.060 62.100 -0.228 0.000 1.002 217 T CB 1.514 70.197 68.868 -0.308 0.000 1.200 217 T HN 0.502 nan 8.240 nan 0.000 0.560 218 K N -0.407 119.632 120.400 -0.601 0.000 2.365 218 K HA 0.106 4.421 4.320 -0.008 0.000 0.199 218 K C 1.157 177.515 176.600 -0.403 0.000 1.045 218 K CA 1.026 57.013 56.287 -0.499 0.000 0.962 218 K CB -0.385 31.803 32.500 -0.520 0.000 0.759 218 K HN 0.606 nan 8.250 nan 0.000 0.469 219 F N 1.200 121.090 119.950 -0.100 0.000 2.802 219 F HA 0.090 4.611 4.527 -0.009 0.000 0.300 219 F C 0.664 176.450 175.800 -0.023 0.000 1.168 219 F CA -0.125 57.837 58.000 -0.063 0.000 1.433 219 F CB 0.067 39.006 39.000 -0.101 0.000 1.115 219 F HN -0.051 nan 8.300 nan 0.000 0.582 220 E N 0.914 121.146 120.200 0.054 0.000 2.171 220 E HA 0.233 4.578 4.350 -0.008 0.000 0.271 220 E C -0.514 176.097 176.600 0.018 0.000 0.916 220 E CA -0.596 55.833 56.400 0.050 0.000 0.774 220 E CB 0.836 30.559 29.700 0.039 0.000 1.128 220 E HN -0.025 nan 8.360 nan 0.000 0.403 221 Q N 3.677 123.495 119.800 0.030 0.000 2.644 221 Q HA 0.249 4.584 4.340 -0.008 0.000 0.245 221 Q C -0.899 175.185 176.000 0.140 0.000 1.064 221 Q CA -0.656 55.186 55.803 0.064 0.000 0.860 221 Q CB 0.841 29.608 28.738 0.049 0.000 1.145 221 Q HN 0.306 nan 8.270 nan 0.000 0.515 222 R N 0.057 120.630 120.500 0.121 0.000 2.502 222 R HA 0.136 4.471 4.340 -0.008 0.000 0.292 222 R C 1.211 177.646 176.300 0.225 0.000 0.998 222 R CA 0.833 57.047 56.100 0.191 0.000 1.056 222 R CB -0.302 30.014 30.300 0.027 0.000 0.939 222 R HN 0.860 nan 8.270 nan 0.000 0.411 223 G N 1.258 110.279 108.800 0.370 0.000 2.162 223 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.260 223 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.260 223 G C 0.326 175.237 174.900 0.019 0.000 0.976 223 G CA 0.481 45.659 45.100 0.130 0.000 0.655 223 G HN 0.818 nan 8.290 nan 0.000 0.533 224 H N 1.355 120.387 119.070 -0.063 0.000 2.972 224 H HA 0.145 4.696 4.556 -0.008 0.000 0.343 224 H C 2.138 177.391 175.328 -0.124 0.000 1.054 224 H CA 0.862 56.861 56.048 -0.081 0.000 1.412 224 H CB 0.542 30.262 29.762 -0.070 0.000 1.385 224 H HN 0.551 nan 8.280 nan 0.000 0.600 225 R N 3.458 123.764 120.500 -0.323 0.000 2.189 225 R HA -0.103 4.232 4.340 -0.008 0.000 0.223 225 R C 1.310 177.607 176.300 -0.005 0.000 1.092 225 R CA 1.056 57.062 56.100 -0.156 0.000 0.989 225 R CB -0.071 30.109 30.300 -0.199 0.000 0.876 225 R HN 0.348 nan 8.270 nan 0.000 0.457 226 L N 0.619 121.977 121.223 0.225 0.000 2.653 226 L HA 0.368 4.703 4.340 -0.008 0.000 0.231 226 L C 0.103 176.978 176.870 0.008 0.000 1.153 226 L CA 1.000 55.924 54.840 0.140 0.000 0.933 226 L CB 0.416 42.567 42.059 0.153 0.000 1.175 226 L HN 0.521 nan 8.230 nan 0.000 0.473 227 G N -1.743 107.008 108.800 -0.082 0.000 2.619 227 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.686 227 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.686 227 G C 0.231 174.917 174.900 -0.356 0.000 1.256 227 G CA -0.182 44.721 45.100 -0.329 0.000 0.826 227 G HN 0.228 nan 8.290 nan 0.000 0.619 228 H N 0.838 119.760 119.070 -0.247 0.000 2.489 228 H HA 0.026 4.578 4.556 -0.007 0.000 0.293 228 H C 2.617 177.791 175.328 -0.257 0.000 1.066 228 H CA 2.265 58.187 56.048 -0.210 0.000 1.305 228 H CB -0.025 29.612 29.762 -0.208 0.000 1.386 228 H HN 2.151 nan 8.280 nan 0.000 0.551 229 G N -0.001 108.578 108.800 -0.369 0.000 2.176 229 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.253 229 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.253 229 G C 0.106 174.874 174.900 -0.220 0.000 0.979 229 G CA 0.385 45.309 45.100 -0.294 0.000 0.641 229 G HN 0.333 nan 8.290 nan 0.000 0.530 230 V N 0.767 120.493 119.914 -0.314 0.000 2.656 230 V HA 0.661 4.776 4.120 -0.008 0.000 0.307 230 V C -0.409 175.517 176.094 -0.279 0.000 1.051 230 V CA -1.022 61.268 62.300 -0.017 0.000 0.893 230 V CB 1.841 33.792 31.823 0.215 0.000 0.999 230 V HN 0.270 nan 8.190 nan 0.000 0.426 231 W N 2.339 123.610 121.300 -0.049 0.000 2.376 231 W HA 0.486 5.141 4.660 -0.009 0.000 0.312 231 W C -0.759 175.720 176.519 -0.065 0.000 1.060 231 W CA -0.513 56.725 57.345 -0.178 0.000 1.221 231 W CB 2.017 31.230 29.460 -0.413 0.000 1.281 231 W HN 0.582 nan 8.180 nan 0.000 0.456 232 D N 2.642 123.143 120.400 0.169 0.000 2.168 232 D HA 0.529 5.164 4.640 -0.008 0.000 0.246 232 D C -0.884 175.590 176.300 0.290 0.000 1.050 232 D CA -0.242 53.888 54.000 0.217 0.000 0.857 232 D CB 1.820 42.722 40.800 0.169 0.000 1.169 232 D HN -0.032 nan 8.370 nan 0.000 0.453 233 L N 2.281 123.675 121.223 0.284 0.000 2.385 233 L HA 0.584 4.919 4.340 -0.008 0.000 0.273 233 L C -0.799 176.181 176.870 0.185 0.000 0.990 233 L CA -0.391 54.596 54.840 0.245 0.000 0.821 233 L CB 1.595 43.835 42.059 0.301 0.000 1.279 233 L HN 0.294 nan 8.230 nan 0.000 0.412 234 M N 3.608 123.228 119.600 0.034 0.000 2.213 234 M HA 0.524 4.999 4.480 -0.008 0.000 0.286 234 M C -1.539 174.703 176.300 -0.097 0.000 1.008 234 M CA -0.073 55.234 55.300 0.012 0.000 0.937 234 M CB 1.985 34.510 32.600 -0.124 0.000 1.600 234 M HN 0.291 nan 8.290 nan 0.000 0.450 235 F N 0.957 120.875 119.950 -0.053 0.000 2.529 235 F HA 0.417 4.939 4.527 -0.009 0.000 0.320 235 F C 0.206 176.087 175.800 0.136 0.000 1.118 235 F CA -0.746 57.245 58.000 -0.014 0.000 0.915 235 F CB 1.755 40.631 39.000 -0.206 0.000 1.161 235 F HN 0.500 nan 8.300 nan 0.000 0.445 236 E N 3.421 123.796 120.200 0.291 0.000 2.301 236 E HA 0.237 4.582 4.350 -0.008 0.000 0.275 236 E C -0.363 176.434 176.600 0.328 0.000 1.030 236 E CA -0.829 55.724 56.400 0.255 0.000 0.852 236 E CB 1.017 30.794 29.700 0.129 0.000 1.060 236 E HN 0.568 nan 8.360 nan 0.000 0.401 237 R N 3.730 124.376 120.500 0.243 0.000 2.316 237 R HA 0.163 4.498 4.340 -0.008 0.000 0.314 237 R C -0.396 175.938 176.300 0.057 0.000 1.069 237 R CA -0.275 55.888 56.100 0.106 0.000 0.959 237 R CB 0.252 30.565 30.300 0.020 0.000 0.987 237 R HN 0.406 nan 8.270 nan 0.000 0.446 238 V N 0.625 120.557 119.914 0.031 0.000 3.113 238 V HA 0.521 4.636 4.120 -0.008 0.000 0.316 238 V C -0.360 175.720 176.094 -0.024 0.000 1.125 238 V CA -1.295 61.014 62.300 0.015 0.000 1.026 238 V CB 1.720 33.566 31.823 0.038 0.000 1.080 238 V HN 0.652 nan 8.190 nan 0.000 0.444 239 K N 1.552 121.940 120.400 -0.021 0.000 2.436 239 K HA 0.373 4.688 4.320 -0.008 0.000 0.275 239 K C -0.404 176.164 176.600 -0.053 0.000 0.999 239 K CA -0.164 56.101 56.287 -0.037 0.000 0.980 239 K CB 0.458 32.943 32.500 -0.024 0.000 0.919 239 K HN 0.548 nan 8.250 nan 0.000 0.484 240 L N 3.026 124.202 121.223 -0.079 0.000 2.514 240 L HA -0.112 4.223 4.340 -0.008 0.000 0.280 240 L C 1.532 178.343 176.870 -0.098 0.000 1.223 240 L CA 0.460 55.227 54.840 -0.121 0.000 0.864 240 L CB 0.171 42.150 42.059 -0.133 0.000 1.118 240 L HN 0.751 nan 8.230 nan 0.000 0.494 241 E N 1.242 121.360 120.200 -0.137 0.000 2.065 241 E HA -0.015 4.330 4.350 -0.008 0.000 0.191 241 E C 0.338 176.934 176.600 -0.007 0.000 0.960 241 E CA 0.284 56.659 56.400 -0.041 0.000 0.824 241 E CB 0.176 29.898 29.700 0.036 0.000 0.793 241 E HN 0.653 nan 8.360 nan 0.000 0.459 242 H N 0.000 119.075 119.070 0.008 0.000 2.539 242 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 242 H CA 0.000 56.052 56.048 0.007 0.000 1.023 242 H CB 0.000 29.768 29.762 0.010 0.000 1.292 242 H HN 0.000 nan 8.280 nan 0.000 0.496