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 2hkh_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQVVESGGGL VQPKGSLKLS cVVSGSTLNN YAMNWVRQAP GKGLEWVARI DATA SEQUENCE RSKSNNYATY YADSVKDRFT ISRDDSQSMI YLQMNNLKTE DTAMYYcVTY DATA SEQUENCE GNHPFAYWGQ GTLVTVSAAK TTPPSVYPLA PGCXXXTGSS VTLGcLVKGY DATA SEQUENCE FPESVTVTWN XXXXXSSVHT FPALLQSGLY TMSSSVTVPS STWPSQTVTc DATA SEQUENCE SVAHPASSTT VDKKLEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.970 176.094 -0.207 0.000 1.182 2 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 2 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 3 Q N 0.942 120.656 119.800 -0.144 0.000 2.885 3 Q HA 0.843 5.195 4.340 0.021 0.000 0.353 3 Q C -2.091 173.859 176.000 -0.083 0.000 0.784 3 Q CA -0.577 55.166 55.803 -0.100 0.000 0.840 3 Q CB 2.540 31.287 28.738 0.014 0.000 1.306 3 Q HN 0.918 nan 8.270 nan 0.000 0.510 4 V N 1.215 121.114 119.914 -0.025 0.000 2.588 4 V HA 0.522 4.654 4.120 0.021 0.000 0.304 4 V C -1.026 175.078 176.094 0.016 0.000 1.042 4 V CA -0.591 61.688 62.300 -0.035 0.000 0.877 4 V CB 1.895 33.681 31.823 -0.063 0.000 0.996 4 V HN 0.499 nan 8.190 nan 0.000 0.425 5 V N 4.180 124.100 119.914 0.009 0.000 2.376 5 V HA 0.463 4.595 4.120 0.021 0.000 0.287 5 V C -0.309 175.824 176.094 0.064 0.000 1.015 5 V CA -0.796 61.531 62.300 0.045 0.000 0.834 5 V CB 1.571 33.416 31.823 0.038 0.000 1.001 5 V HN 0.937 nan 8.190 nan 0.000 0.428 6 E N 2.769 123.037 120.200 0.113 0.000 2.313 6 E HA 0.711 5.073 4.350 0.021 0.000 0.272 6 E C 0.110 176.805 176.600 0.157 0.000 1.038 6 E CA -0.172 56.352 56.400 0.205 0.000 0.863 6 E CB 1.482 31.369 29.700 0.312 0.000 1.060 6 E HN 0.869 nan 8.360 nan 0.000 0.402 7 S N -0.170 115.627 115.700 0.162 0.000 2.656 7 S HA 0.757 5.239 4.470 0.021 0.000 0.273 7 S C 0.579 175.208 174.600 0.048 0.000 1.168 7 S CA -0.395 57.859 58.200 0.089 0.000 0.817 7 S CB 1.565 64.807 63.200 0.070 0.000 1.146 7 S HN 0.958 nan 8.310 nan 0.000 0.475 8 G N -0.548 108.256 108.800 0.007 0.000 2.218 8 G HA2 0.044 4.017 3.960 0.021 0.000 0.216 8 G HA3 0.044 4.017 3.960 0.021 0.000 0.216 8 G C 0.765 175.619 174.900 -0.077 0.000 0.994 8 G CA 0.221 45.297 45.100 -0.040 0.000 0.637 8 G HN 1.524 nan 8.290 nan 0.000 0.505 9 G N -0.284 108.480 108.800 -0.059 0.000 2.590 9 G HA2 0.703 4.675 3.960 0.021 0.000 0.276 9 G HA3 0.703 4.675 3.960 0.021 0.000 0.276 9 G C 0.798 175.675 174.900 -0.039 0.000 1.337 9 G CA 1.274 46.335 45.100 -0.065 0.000 1.030 9 G HN 1.948 nan 8.290 nan 0.000 0.534 10 G N -2.319 106.471 108.800 -0.017 0.000 2.357 10 G HA2 0.406 4.379 3.960 0.021 0.000 0.289 10 G HA3 0.406 4.379 3.960 0.021 0.000 0.289 10 G C -1.499 173.414 174.900 0.021 0.000 1.302 10 G CA -0.294 44.805 45.100 -0.000 0.000 0.936 10 G HN 1.273 nan 8.290 nan 0.000 0.513 11 L N 0.493 121.739 121.223 0.038 0.000 2.290 11 L HA 0.815 5.167 4.340 0.021 0.000 0.284 11 L C 0.215 177.120 176.870 0.058 0.000 1.078 11 L CA -0.419 54.469 54.840 0.080 0.000 0.815 11 L CB 1.118 43.246 42.059 0.115 0.000 1.162 11 L HN 1.169 nan 8.230 nan 0.000 0.435 12 V N 4.932 124.881 119.914 0.058 0.000 3.078 12 V HA 0.546 4.678 4.120 0.021 0.000 0.311 12 V C -0.658 175.460 176.094 0.039 0.000 1.138 12 V CA -0.594 61.724 62.300 0.029 0.000 1.007 12 V CB 2.487 34.305 31.823 -0.009 0.000 1.045 12 V HN 0.893 nan 8.190 nan 0.000 0.432 13 Q N 3.850 123.663 119.800 0.021 0.000 2.227 13 Q HA 0.495 4.848 4.340 0.021 0.000 0.245 13 Q C -2.546 173.459 176.000 0.009 0.000 0.926 13 Q CA -1.507 54.304 55.803 0.013 0.000 0.895 13 Q CB 1.265 30.005 28.738 0.004 0.000 1.230 13 Q HN 0.537 nan 8.270 nan 0.000 0.450 14 P HA -0.096 nan 4.420 nan 0.000 0.265 14 P C -0.730 176.572 177.300 0.003 0.000 1.187 14 P CA 0.385 63.489 63.100 0.007 0.000 0.766 14 P CB 0.485 32.182 31.700 -0.004 0.000 0.820 15 K N -0.939 119.466 120.400 0.010 0.000 3.587 15 K HA -0.126 4.207 4.320 0.021 0.000 0.294 15 K C 0.918 177.517 176.600 -0.001 0.000 1.279 15 K CA 1.459 57.749 56.287 0.005 0.000 1.004 15 K CB -2.807 29.691 32.500 -0.002 0.000 1.276 15 K HN 0.718 nan 8.250 nan 0.000 0.459 16 G N 1.104 109.901 108.800 -0.004 0.000 2.712 16 G HA2 0.366 4.338 3.960 0.021 0.000 0.258 16 G HA3 0.366 4.338 3.960 0.021 0.000 0.258 16 G C 0.019 174.898 174.900 -0.035 0.000 1.241 16 G CA 0.473 45.562 45.100 -0.019 0.000 0.923 16 G HN 0.522 nan 8.290 nan 0.000 0.548 17 S N -1.599 114.065 115.700 -0.060 0.000 2.569 17 S HA 0.765 5.247 4.470 0.021 0.000 0.280 17 S C -1.068 173.452 174.600 -0.134 0.000 1.111 17 S CA -0.827 57.314 58.200 -0.098 0.000 0.887 17 S CB 2.046 65.194 63.200 -0.087 0.000 1.095 17 S HN 0.773 nan 8.310 nan 0.000 0.476 18 L N 0.888 121.989 121.223 -0.204 0.000 2.505 18 L HA 0.626 4.978 4.340 0.021 0.000 0.259 18 L C -1.428 175.269 176.870 -0.289 0.000 0.952 18 L CA -0.500 54.201 54.840 -0.231 0.000 0.840 18 L CB 2.274 44.173 42.059 -0.267 0.000 1.358 18 L HN 0.927 nan 8.230 nan 0.000 0.409 19 K N 4.583 124.842 120.400 -0.234 0.000 2.450 19 K HA 0.581 4.914 4.320 0.021 0.000 0.257 19 K C -1.572 174.910 176.600 -0.198 0.000 0.953 19 K CA -0.550 55.600 56.287 -0.228 0.000 0.844 19 K CB 1.112 33.509 32.500 -0.173 0.000 1.103 19 K HN 0.530 nan 8.250 nan 0.000 0.429 20 L N 2.692 123.739 121.223 -0.293 0.000 2.334 20 L HA 0.403 4.755 4.340 0.021 0.000 0.277 20 L C 0.260 177.139 176.870 0.015 0.000 1.075 20 L CA -0.616 54.063 54.840 -0.268 0.000 0.804 20 L CB 1.644 43.276 42.059 -0.711 0.000 1.174 20 L HN 0.677 nan 8.230 nan 0.000 0.438 21 S N 1.865 117.670 115.700 0.176 0.000 2.568 21 S HA 0.721 5.203 4.470 0.021 0.000 0.293 21 S C -0.920 173.864 174.600 0.307 0.000 1.089 21 S CA -0.702 57.659 58.200 0.269 0.000 0.945 21 S CB 2.078 65.422 63.200 0.240 0.000 1.077 21 S HN 0.850 nan 8.310 nan 0.000 0.485 22 c N 2.876 121.564 118.600 0.148 0.000 2.752 22 c HA 0.769 5.352 4.570 0.021 0.000 0.360 22 c C -1.381 172.662 174.090 -0.079 0.000 1.081 22 c CA -0.247 56.105 56.329 0.039 0.000 1.272 22 c CB 0.290 42.716 42.510 -0.139 0.000 1.754 22 c HN 0.856 nan 8.230 nan 0.000 0.483 23 V N 6.138 126.021 119.914 -0.053 0.000 2.495 23 V HA 0.570 4.703 4.120 0.021 0.000 0.298 23 V C 0.318 176.376 176.094 -0.059 0.000 1.031 23 V CA -0.214 62.053 62.300 -0.054 0.000 0.871 23 V CB 1.839 33.649 31.823 -0.023 0.000 0.988 23 V HN 0.968 nan 8.190 nan 0.000 0.432 24 V N 5.203 125.083 119.914 -0.056 0.000 3.264 24 V HA 0.381 4.513 4.120 0.021 0.000 0.304 24 V C 0.950 177.002 176.094 -0.070 0.000 1.086 24 V CA 0.602 62.854 62.300 -0.081 0.000 1.090 24 V CB 2.140 33.933 31.823 -0.050 0.000 1.112 24 V HN 1.070 nan 8.190 nan 0.000 0.472 25 S N 1.817 117.455 115.700 -0.102 0.000 3.651 25 S HA 0.484 4.966 4.470 0.021 0.000 0.201 25 S C 0.750 175.310 174.600 -0.067 0.000 1.028 25 S CA 0.114 58.269 58.200 -0.076 0.000 1.564 25 S CB 0.310 63.458 63.200 -0.086 0.000 0.787 25 S HN 1.048 nan 8.310 nan 0.000 0.627 26 G N -0.388 108.369 108.800 -0.070 0.000 3.142 26 G HA2 0.460 4.433 3.960 0.021 0.000 0.178 26 G HA3 0.460 4.433 3.960 0.021 0.000 0.178 26 G C 0.770 175.632 174.900 -0.062 0.000 1.941 26 G CA 0.968 46.037 45.100 -0.052 0.000 0.902 26 G HN 1.303 nan 8.290 nan 0.000 0.517 27 S N -2.266 113.398 115.700 -0.060 0.000 4.151 27 S HA 0.300 4.783 4.470 0.021 0.000 0.622 27 S C 1.459 176.040 174.600 -0.031 0.000 1.877 27 S CA 3.037 61.201 58.200 -0.060 0.000 4.244 27 S CB -1.645 nan 63.200 nan 0.000 0.203 27 S HN 2.572 nan 8.310 nan 0.000 0.468 28 T N -1.498 113.043 114.554 -0.021 0.000 5.407 28 T HA 0.556 4.918 4.350 0.021 0.000 0.224 28 T C -0.380 174.333 174.700 0.022 0.000 0.867 28 T CA 0.551 62.653 62.100 0.002 0.000 0.420 28 T CB -0.883 nan 68.868 nan 0.000 0.478 28 T HN 1.781 nan 8.240 nan 0.000 0.203 29 L N 0.806 122.059 121.223 0.050 0.000 2.505 29 L HA 0.634 4.987 4.340 0.021 0.000 0.259 29 L C -0.231 176.793 176.870 0.257 0.000 0.952 29 L CA -0.703 54.203 54.840 0.109 0.000 0.840 29 L CB 2.069 44.191 42.059 0.105 0.000 1.358 29 L HN 0.297 nan 8.230 nan 0.000 0.409 30 N N 1.235 120.036 118.700 0.167 0.000 2.197 30 N HA 0.042 4.794 4.740 0.021 0.000 0.228 30 N C -0.081 175.221 175.510 -0.346 0.000 1.212 30 N CA 0.045 53.093 53.050 -0.004 0.000 0.883 30 N CB 0.386 38.844 38.487 -0.049 0.000 1.107 30 N HN 0.582 nan 8.380 nan 0.000 0.519 31 N N 1.349 120.006 118.700 -0.071 0.000 2.719 31 N HA 0.116 4.869 4.740 0.021 0.000 0.243 31 N C -1.538 174.008 175.510 0.061 0.000 1.104 31 N CA -0.182 52.820 53.050 -0.080 0.000 0.981 31 N CB -0.491 37.988 38.487 -0.013 0.000 1.290 31 N HN 0.180 nan 8.380 nan 0.000 0.513 32 Y N -0.694 119.605 120.300 -0.001 0.000 2.620 32 Y HA 0.642 5.204 4.550 0.020 0.000 0.331 32 Y C -1.314 174.602 175.900 0.026 0.000 1.173 32 Y CA -1.737 56.378 58.100 0.025 0.000 1.076 32 Y CB 0.232 38.679 38.460 -0.022 0.000 1.336 32 Y HN 0.245 nan 8.280 nan 0.000 0.459 33 A N 4.456 127.452 122.820 0.293 0.000 2.310 33 A HA 0.812 5.144 4.320 0.021 0.000 0.299 33 A C -0.553 177.073 177.584 0.069 0.000 1.147 33 A CA -0.650 51.511 52.037 0.206 0.000 0.818 33 A CB 0.632 19.808 19.000 0.293 0.000 1.096 33 A HN 0.676 nan 8.150 nan 0.000 0.495 34 M N 2.056 121.678 119.600 0.036 0.000 2.535 34 M HA 0.406 4.898 4.480 0.021 0.000 0.314 34 M C -0.709 175.576 176.300 -0.024 0.000 1.153 34 M CA -0.354 54.892 55.300 -0.091 0.000 0.924 34 M CB 1.867 34.403 32.600 -0.108 0.000 1.710 34 M HN 0.775 nan 8.290 nan 0.000 0.451 35 N N 0.742 119.383 118.700 -0.098 0.000 2.265 35 N HA 0.483 5.235 4.740 0.021 0.000 0.300 35 N C -1.853 173.543 175.510 -0.189 0.000 1.148 35 N CA -0.414 52.677 53.050 0.068 0.000 0.772 35 N CB 2.206 40.964 38.487 0.451 0.000 1.434 35 N HN 0.540 nan 8.380 nan 0.000 0.481 36 W N 0.950 122.245 121.300 -0.008 0.000 2.429 36 W HA 0.520 5.190 4.660 0.016 0.000 0.314 36 W C -0.298 176.199 176.519 -0.035 0.000 1.062 36 W CA -0.550 56.800 57.345 0.008 0.000 1.211 36 W CB 1.252 30.750 29.460 0.063 0.000 1.305 36 W HN -0.011 nan 8.180 nan 0.000 0.476 37 V N 4.534 124.592 119.914 0.240 0.000 2.715 37 V HA 0.638 4.770 4.120 0.021 0.000 0.310 37 V C -0.010 176.250 176.094 0.277 0.000 1.054 37 V CA -1.270 61.153 62.300 0.206 0.000 0.928 37 V CB 1.741 33.620 31.823 0.093 0.000 1.007 37 V HN 0.595 nan 8.190 nan 0.000 0.437 38 R N 2.855 123.440 120.500 0.143 0.000 2.888 38 R HA 0.806 5.158 4.340 0.021 0.000 0.266 38 R C -1.177 175.159 176.300 0.061 0.000 1.020 38 R CA -0.921 55.124 56.100 -0.091 0.000 0.963 38 R CB 2.302 32.240 30.300 -0.604 0.000 1.197 38 R HN 0.645 nan 8.270 nan 0.000 0.481 39 Q N 1.549 121.360 119.800 0.019 0.000 2.309 39 Q HA 0.420 4.772 4.340 0.021 0.000 0.254 39 Q C -1.450 174.578 176.000 0.047 0.000 0.938 39 Q CA -0.522 55.343 55.803 0.103 0.000 0.789 39 Q CB 2.205 31.091 28.738 0.246 0.000 1.313 39 Q HN 0.861 nan 8.270 nan 0.000 0.438 40 A N 4.523 127.369 122.820 0.044 0.000 2.386 40 A HA 0.526 4.859 4.320 0.021 0.000 0.248 40 A C -2.313 175.317 177.584 0.076 0.000 1.082 40 A CA -1.031 51.040 52.037 0.057 0.000 0.789 40 A CB -0.145 18.890 19.000 0.058 0.000 1.025 40 A HN 0.543 nan 8.150 nan 0.000 0.490 41 P HA 0.253 nan 4.420 nan 0.000 0.262 41 P C 0.830 178.181 177.300 0.086 0.000 1.199 41 P CA 1.814 64.972 63.100 0.097 0.000 0.763 41 P CB 0.442 32.216 31.700 0.124 0.000 0.790 42 G N 1.587 110.434 108.800 0.078 0.000 2.153 42 G HA2 -0.218 3.754 3.960 0.021 0.000 0.252 42 G HA3 -0.218 3.754 3.960 0.021 0.000 0.252 42 G C 0.208 175.142 174.900 0.057 0.000 0.994 42 G CA 0.041 45.182 45.100 0.067 0.000 0.698 42 G HN 0.490 nan 8.290 nan 0.000 0.521 43 K N -0.499 119.937 120.400 0.059 0.000 2.246 43 K HA 0.779 5.111 4.320 0.021 0.000 0.239 43 K C 0.874 177.505 176.600 0.052 0.000 1.089 43 K CA -0.131 56.187 56.287 0.052 0.000 0.892 43 K CB 0.546 33.078 32.500 0.054 0.000 1.334 43 K HN 0.373 nan 8.250 nan 0.000 0.507 44 G N 0.056 108.886 108.800 0.049 0.000 2.537 44 G HA2 0.518 4.490 3.960 0.021 0.000 0.297 44 G HA3 0.518 4.490 3.960 0.021 0.000 0.297 44 G C -0.487 174.456 174.900 0.072 0.000 1.310 44 G CA -0.790 44.338 45.100 0.047 0.000 1.027 44 G HN 0.259 nan 8.290 nan 0.000 0.505 45 L N 0.063 121.332 121.223 0.077 0.000 2.349 45 L HA 0.393 4.745 4.340 0.021 0.000 0.275 45 L C 0.298 177.248 176.870 0.134 0.000 1.115 45 L CA -0.114 54.804 54.840 0.131 0.000 0.820 45 L CB 1.214 43.360 42.059 0.145 0.000 1.135 45 L HN 0.547 nan 8.230 nan 0.000 0.445 46 E N 2.771 123.066 120.200 0.158 0.000 2.218 46 E HA 0.133 4.496 4.350 0.021 0.000 0.263 46 E C -1.424 175.312 176.600 0.227 0.000 0.879 46 E CA -0.817 55.684 56.400 0.168 0.000 0.762 46 E CB 1.223 30.992 29.700 0.115 0.000 1.166 46 E HN 0.480 nan 8.360 nan 0.000 0.415 47 W N 5.562 126.911 121.300 0.081 0.000 2.210 47 W HA 0.167 4.835 4.660 0.013 0.000 0.330 47 W C -0.308 176.307 176.519 0.160 0.000 1.334 47 W CA 0.021 57.434 57.345 0.112 0.000 1.227 47 W CB 0.939 30.452 29.460 0.090 0.000 1.178 47 W HN 0.397 nan 8.180 nan 0.000 0.560 48 V N 4.490 124.079 119.914 -0.543 0.000 2.911 48 V HA 0.490 4.622 4.120 0.021 0.000 0.237 48 V C 0.651 176.194 176.094 -0.919 0.000 1.156 48 V CA 0.761 62.804 62.300 -0.429 0.000 1.180 48 V CB -0.548 31.295 31.823 0.033 0.000 0.932 48 V HN 0.730 nan 8.190 nan 0.000 0.483 49 A N 0.354 122.448 122.820 -1.209 0.000 2.599 49 A HA 0.799 5.131 4.320 0.021 0.000 0.294 49 A C -0.947 176.466 177.584 -0.286 0.000 1.055 49 A CA -0.596 50.943 52.037 -0.830 0.000 0.683 49 A CB 1.612 20.417 19.000 -0.326 0.000 1.278 49 A HN 0.284 nan 8.150 nan 0.000 0.412 50 R N 1.455 122.014 120.500 0.099 0.000 2.621 50 R HA 0.786 5.138 4.340 0.021 0.000 0.284 50 R C -1.942 174.495 176.300 0.228 0.000 0.998 50 R CA -0.519 55.805 56.100 0.374 0.000 0.895 50 R CB 1.449 32.184 30.300 0.724 0.000 1.195 50 R HN 0.882 nan 8.270 nan 0.000 0.450 51 I N 3.950 124.631 120.570 0.184 0.000 2.433 51 I HA 0.471 4.653 4.170 0.021 0.000 0.292 51 I C -0.250 175.974 176.117 0.179 0.000 1.001 51 I CA -0.998 60.398 61.300 0.159 0.000 1.119 51 I CB 1.309 39.386 38.000 0.128 0.000 1.289 51 I HN 0.699 nan 8.210 nan 0.000 0.438 52 R N 4.044 124.657 120.500 0.188 0.000 2.580 52 R HA 0.373 4.726 4.340 0.021 0.000 0.267 52 R C 0.266 176.606 176.300 0.068 0.000 1.125 52 R CA -0.433 55.750 56.100 0.138 0.000 1.188 52 R CB 0.808 31.193 30.300 0.141 0.000 1.155 52 R HN 0.763 nan 8.270 nan 0.000 0.586 53 S N -0.381 115.294 115.700 -0.041 0.000 2.661 53 S HA 0.064 4.546 4.470 0.021 0.000 0.265 53 S C 1.191 175.536 174.600 -0.425 0.000 1.225 53 S CA -0.480 57.619 58.200 -0.168 0.000 0.986 53 S CB 1.028 64.110 63.200 -0.197 0.000 1.008 53 S HN 0.695 nan 8.310 nan 0.000 0.565 54 K N 0.436 120.458 120.400 -0.630 0.000 2.063 54 K HA -0.123 4.209 4.320 0.021 0.000 0.208 54 K C 2.010 178.284 176.600 -0.543 0.000 1.048 54 K CA 1.860 57.533 56.287 -1.025 0.000 0.928 54 K CB -0.729 31.465 32.500 -0.511 0.000 0.713 54 K HN 0.586 nan 8.250 nan 0.000 0.442 55 S N 1.177 116.699 115.700 -0.297 0.000 2.419 55 S HA -0.050 4.432 4.470 0.021 0.000 0.233 55 S C 0.751 175.269 174.600 -0.136 0.000 1.016 55 S CA 1.112 59.210 58.200 -0.170 0.000 0.974 55 S CB -0.192 62.943 63.200 -0.109 0.000 0.786 55 S HN 0.406 nan 8.310 nan 0.000 0.492 56 N N 1.794 120.405 118.700 -0.148 0.000 2.320 56 N HA 0.183 4.936 4.740 0.021 0.000 0.237 56 N C 0.098 175.557 175.510 -0.084 0.000 1.129 56 N CA -0.073 52.932 53.050 -0.076 0.000 0.854 56 N CB -0.571 37.906 38.487 -0.017 0.000 1.083 56 N HN 0.473 nan 8.380 nan 0.000 0.504 57 N N 0.523 119.120 118.700 -0.172 0.000 2.782 57 N HA -0.279 4.473 4.740 0.021 0.000 0.251 57 N C -0.940 174.573 175.510 0.004 0.000 1.101 57 N CA 0.194 53.180 53.050 -0.107 0.000 0.764 57 N CB -1.098 37.381 38.487 -0.014 0.000 1.122 57 N HN 0.362 nan 8.380 nan 0.000 0.561 58 Y N -3.185 117.118 120.300 0.005 0.000 3.617 58 Y HA -0.322 4.240 4.550 0.020 0.000 0.215 58 Y C 1.029 176.927 175.900 -0.003 0.000 1.178 58 Y CA 0.345 58.448 58.100 0.004 0.000 1.517 58 Y CB -2.187 36.276 38.460 0.005 0.000 1.457 58 Y HN 0.438 nan 8.280 nan 0.000 0.615 59 A N 0.987 123.862 122.820 0.092 0.000 2.561 59 A HA 0.390 4.723 4.320 0.021 0.000 0.234 59 A C 0.838 178.340 177.584 -0.136 0.000 1.055 59 A CA 0.850 52.860 52.037 -0.044 0.000 0.756 59 A CB 0.115 19.093 19.000 -0.038 0.000 0.986 59 A HN 0.621 nan 8.150 nan 0.000 0.505 60 T N -0.107 114.239 114.554 -0.346 0.000 2.876 60 T HA 0.717 5.080 4.350 0.021 0.000 0.289 60 T C -0.905 173.456 174.700 -0.565 0.000 1.014 60 T CA -0.524 61.401 62.100 -0.291 0.000 0.986 60 T CB 0.991 69.846 68.868 -0.022 0.000 1.021 60 T HN 0.493 nan 8.240 nan 0.000 0.458 61 Y N 0.144 120.447 120.300 0.005 0.000 2.553 61 Y HA 0.704 5.266 4.550 0.020 0.000 0.347 61 Y C -1.026 174.828 175.900 -0.077 0.000 1.019 61 Y CA -1.426 56.783 58.100 0.182 0.000 1.032 61 Y CB 1.942 40.607 38.460 0.342 0.000 1.284 61 Y HN 0.728 nan 8.280 nan 0.000 0.466 62 Y N 0.042 120.605 120.300 0.437 0.000 2.492 62 Y HA 0.681 5.243 4.550 0.019 0.000 0.346 62 Y C -0.041 176.010 175.900 0.252 0.000 0.997 62 Y CA -1.610 56.582 58.100 0.154 0.000 1.025 62 Y CB 1.884 40.395 38.460 0.085 0.000 1.263 62 Y HN 0.778 nan 8.280 nan 0.000 0.454 63 A N 1.668 124.602 122.820 0.191 0.000 2.498 63 A HA 0.076 4.409 4.320 0.021 0.000 0.239 63 A C 0.828 178.515 177.584 0.172 0.000 1.068 63 A CA -0.049 52.145 52.037 0.262 0.000 0.766 63 A CB 0.113 19.190 19.000 0.128 0.000 1.003 63 A HN 0.928 nan 8.150 nan 0.000 0.497 64 D N 1.586 122.081 120.400 0.159 0.000 2.310 64 D HA -0.137 4.515 4.640 0.021 0.000 0.212 64 D C 2.122 178.432 176.300 0.017 0.000 0.965 64 D CA 1.625 55.679 54.000 0.090 0.000 0.879 64 D CB 0.030 40.884 40.800 0.090 0.000 0.921 64 D HN 0.742 nan 8.370 nan 0.000 0.510 65 S N 0.503 116.204 115.700 0.001 0.000 2.442 65 S HA -0.123 4.359 4.470 0.021 0.000 0.236 65 S C 1.930 176.408 174.600 -0.203 0.000 1.007 65 S CA 1.177 59.335 58.200 -0.070 0.000 0.965 65 S CB -0.197 62.975 63.200 -0.047 0.000 0.773 65 S HN 0.232 nan 8.310 nan 0.000 0.504 66 V N -3.267 116.510 119.914 -0.228 0.000 3.432 66 V HA 0.486 4.618 4.120 0.021 0.000 0.298 66 V C 0.227 176.157 176.094 -0.274 0.000 1.464 66 V CA -0.755 61.251 62.300 -0.489 0.000 1.046 66 V CB -0.677 30.722 31.823 -0.708 0.000 0.887 66 V HN 0.131 nan 8.190 nan 0.000 0.441 67 K N 2.078 122.391 120.400 -0.144 0.000 2.448 67 K HA 0.124 4.456 4.320 0.021 0.000 0.278 67 K C 0.483 176.987 176.600 -0.160 0.000 1.009 67 K CA 1.084 57.275 56.287 -0.160 0.000 0.995 67 K CB 0.011 32.475 32.500 -0.059 0.000 0.917 67 K HN 0.503 nan 8.250 nan 0.000 0.481 68 D N 1.726 122.003 120.400 -0.204 0.000 2.955 68 D HA -0.251 4.401 4.640 0.021 0.000 0.226 68 D C 0.533 176.790 176.300 -0.071 0.000 1.178 68 D CA 1.058 54.979 54.000 -0.131 0.000 0.808 68 D CB -0.374 40.374 40.800 -0.086 0.000 1.099 68 D HN 0.611 nan 8.370 nan 0.000 0.421 69 R N -1.497 118.974 120.500 -0.048 0.000 2.551 69 R HA 0.149 4.501 4.340 0.021 0.000 0.202 69 R C 0.118 176.641 176.300 0.372 0.000 0.861 69 R CA 0.091 56.246 56.100 0.092 0.000 1.018 69 R CB 0.823 31.131 30.300 0.013 0.000 1.435 69 R HN -0.104 nan 8.270 nan 0.000 0.659 70 F N 0.698 120.586 119.950 -0.104 0.000 2.480 70 F HA 0.447 4.986 4.527 0.020 0.000 0.329 70 F C -0.066 175.714 175.800 -0.033 0.000 1.091 70 F CA -1.055 56.916 58.000 -0.049 0.000 0.972 70 F CB 2.090 41.110 39.000 0.033 0.000 1.150 70 F HN -0.293 nan 8.300 nan 0.000 0.467 71 T N 4.559 119.232 114.554 0.199 0.000 2.815 71 T HA 0.449 4.812 4.350 0.021 0.000 0.289 71 T C -0.264 174.595 174.700 0.264 0.000 1.000 71 T CA -0.382 61.868 62.100 0.250 0.000 0.958 71 T CB 1.172 70.096 68.868 0.094 0.000 0.944 71 T HN 0.515 nan 8.240 nan 0.000 0.442 72 I N 2.910 123.712 120.570 0.386 0.000 2.428 72 I HA 0.624 4.807 4.170 0.021 0.000 0.289 72 I C 0.063 176.306 176.117 0.210 0.000 1.019 72 I CA 0.394 61.840 61.300 0.244 0.000 1.351 72 I CB 0.800 38.919 38.000 0.198 0.000 1.412 72 I HN 0.606 nan 8.210 nan 0.000 0.513 73 S N 6.199 122.035 115.700 0.226 0.000 2.705 73 S HA 0.826 5.308 4.470 0.021 0.000 0.280 73 S C -1.151 173.567 174.600 0.197 0.000 1.174 73 S CA -0.795 57.514 58.200 0.181 0.000 0.823 73 S CB 1.551 64.849 63.200 0.163 0.000 1.162 73 S HN 0.884 nan 8.310 nan 0.000 0.487 74 R N 0.620 121.195 120.500 0.126 0.000 2.728 74 R HA 0.693 5.045 4.340 0.021 0.000 0.274 74 R C -2.530 173.797 176.300 0.044 0.000 1.030 74 R CA -0.805 55.326 56.100 0.051 0.000 0.876 74 R CB 0.893 31.176 30.300 -0.027 0.000 1.259 74 R HN 0.470 nan 8.270 nan 0.000 0.468 75 D N -0.141 120.279 120.400 0.033 0.000 2.602 75 D HA 0.241 4.894 4.640 0.021 0.000 0.245 75 D C -0.578 175.727 176.300 0.008 0.000 1.325 75 D CA -0.476 53.553 54.000 0.048 0.000 0.952 75 D CB 1.782 42.686 40.800 0.172 0.000 1.317 75 D HN 0.565 nan 8.370 nan 0.000 0.577 76 D N 1.197 121.605 120.400 0.014 0.000 2.224 76 D HA -0.122 4.531 4.640 0.021 0.000 0.205 76 D C 1.835 178.146 176.300 0.018 0.000 0.965 76 D CA 0.980 54.988 54.000 0.014 0.000 0.852 76 D CB 0.265 41.093 40.800 0.047 0.000 0.947 76 D HN 0.491 nan 8.370 nan 0.000 0.494 77 S N 0.031 115.747 115.700 0.027 0.000 2.428 77 S HA -0.087 4.395 4.470 0.021 0.000 0.230 77 S C 1.700 176.316 174.600 0.026 0.000 1.014 77 S CA 0.605 58.821 58.200 0.026 0.000 0.957 77 S CB -0.017 63.200 63.200 0.027 0.000 0.784 77 S HN 0.085 nan 8.310 nan 0.000 0.499 78 Q N 1.514 121.333 119.800 0.031 0.000 2.424 78 Q HA 0.112 4.465 4.340 0.021 0.000 0.204 78 Q C 0.768 176.772 176.000 0.006 0.000 0.933 78 Q CA 0.837 56.659 55.803 0.032 0.000 0.929 78 Q CB 0.127 28.908 28.738 0.072 0.000 1.037 78 Q HN 0.913 nan 8.270 nan 0.000 0.511 79 S N -0.412 115.286 115.700 -0.002 0.000 3.631 79 S HA -0.191 4.292 4.470 0.021 0.000 0.366 79 S C 0.049 174.622 174.600 -0.046 0.000 0.993 79 S CA 0.562 58.759 58.200 -0.005 0.000 1.167 79 S CB -1.815 61.395 63.200 0.015 0.000 0.909 79 S HN 0.316 nan 8.310 nan 0.000 0.478 80 M N 0.648 120.181 119.600 -0.111 0.000 2.386 80 M HA 0.620 5.112 4.480 0.021 0.000 0.293 80 M C -0.781 175.261 176.300 -0.430 0.000 1.120 80 M CA -0.540 54.595 55.300 -0.275 0.000 0.909 80 M CB 1.991 34.393 32.600 -0.331 0.000 1.661 80 M HN 0.363 nan 8.290 nan 0.000 0.452 81 I N 2.348 122.653 120.570 -0.443 0.000 2.569 81 I HA 0.502 4.684 4.170 0.021 0.000 0.296 81 I C -1.219 174.739 176.117 -0.266 0.000 1.028 81 I CA -0.178 60.945 61.300 -0.296 0.000 1.082 81 I CB 1.948 39.875 38.000 -0.121 0.000 1.264 81 I HN 0.441 nan 8.210 nan 0.000 0.429 82 Y N 5.430 125.896 120.300 0.277 0.000 2.598 82 Y HA 0.754 5.316 4.550 0.020 0.000 0.340 82 Y C -0.787 175.204 175.900 0.152 0.000 1.038 82 Y CA -1.175 57.047 58.100 0.203 0.000 1.100 82 Y CB 1.571 40.058 38.460 0.046 0.000 1.281 82 Y HN 0.286 nan 8.280 nan 0.000 0.488 83 L N 2.085 123.271 121.223 -0.063 0.000 2.457 83 L HA 0.434 4.787 4.340 0.021 0.000 0.266 83 L C -1.185 175.449 176.870 -0.394 0.000 0.979 83 L CA -0.546 54.045 54.840 -0.414 0.000 0.857 83 L CB 1.486 42.814 42.059 -1.219 0.000 1.213 83 L HN 0.634 nan 8.230 nan 0.000 0.418 84 Q N 5.788 125.446 119.800 -0.238 0.000 2.344 84 Q HA 0.467 4.820 4.340 0.021 0.000 0.253 84 Q C -0.962 174.798 176.000 -0.400 0.000 1.050 84 Q CA 0.258 55.911 55.803 -0.250 0.000 0.912 84 Q CB 0.856 29.519 28.738 -0.125 0.000 1.258 84 Q HN 0.602 nan 8.270 nan 0.000 0.443 85 M N 2.705 121.955 119.600 -0.583 0.000 2.149 85 M HA 0.448 4.941 4.480 0.021 0.000 0.342 85 M C -0.492 175.596 176.300 -0.353 0.000 1.068 85 M CA -0.405 54.373 55.300 -0.870 0.000 0.991 85 M CB 1.175 33.001 32.600 -1.291 0.000 1.596 85 M HN 0.390 nan 8.290 nan 0.000 0.439 86 N N 1.828 120.469 118.700 -0.100 0.000 2.357 86 N HA 0.294 5.047 4.740 0.021 0.000 0.284 86 N C -0.589 174.972 175.510 0.085 0.000 1.236 86 N CA -0.624 52.417 53.050 -0.014 0.000 0.774 86 N CB 1.879 40.355 38.487 -0.019 0.000 1.534 86 N HN 0.874 nan 8.380 nan 0.000 0.478 87 N N 1.045 119.771 118.700 0.042 0.000 2.740 87 N HA -0.188 4.565 4.740 0.021 0.000 0.248 87 N C -0.957 174.605 175.510 0.087 0.000 1.062 87 N CA 0.055 53.135 53.050 0.050 0.000 0.704 87 N CB -0.629 37.883 38.487 0.041 0.000 0.968 87 N HN 0.395 nan 8.380 nan 0.000 0.547 88 L N 1.241 122.515 121.223 0.084 0.000 2.525 88 L HA 0.113 4.466 4.340 0.021 0.000 0.278 88 L C 0.860 177.779 176.870 0.081 0.000 1.218 88 L CA 1.263 56.171 54.840 0.113 0.000 0.878 88 L CB 0.346 42.435 42.059 0.049 0.000 1.127 88 L HN 0.124 nan 8.230 nan 0.000 0.492 89 K N 0.433 120.891 120.400 0.097 0.000 2.340 89 K HA 0.367 4.699 4.320 0.021 0.000 0.244 89 K C 1.097 177.740 176.600 0.071 0.000 0.973 89 K CA -0.062 56.262 56.287 0.061 0.000 0.828 89 K CB 1.633 34.159 32.500 0.042 0.000 1.226 89 K HN 0.691 nan 8.250 nan 0.000 0.437 90 T N -1.606 112.976 114.554 0.046 0.000 2.737 90 T HA -0.187 4.175 4.350 0.021 0.000 0.269 90 T C 1.058 175.800 174.700 0.069 0.000 1.040 90 T CA 1.530 63.660 62.100 0.049 0.000 1.142 90 T CB -0.257 68.620 68.868 0.016 0.000 0.861 90 T HN 0.584 nan 8.240 nan 0.000 0.456 91 E N 1.462 121.698 120.200 0.060 0.000 2.516 91 E HA 0.023 4.386 4.350 0.021 0.000 0.199 91 E C 1.400 178.059 176.600 0.099 0.000 1.069 91 E CA 0.557 56.995 56.400 0.065 0.000 0.876 91 E CB -0.198 29.526 29.700 0.040 0.000 0.843 91 E HN 0.608 nan 8.360 nan 0.000 0.530 92 D N 0.418 120.904 120.400 0.143 0.000 2.349 92 D HA -0.025 4.627 4.640 0.021 0.000 0.224 92 D C -0.078 176.400 176.300 0.296 0.000 1.029 92 D CA 0.396 54.547 54.000 0.253 0.000 0.879 92 D CB 0.024 41.030 40.800 0.343 0.000 0.906 92 D HN 0.042 nan 8.370 nan 0.000 0.528 93 T N 1.634 116.307 114.554 0.199 0.000 2.793 93 T HA 0.396 4.758 4.350 0.021 0.000 0.289 93 T C 0.247 175.044 174.700 0.163 0.000 0.956 93 T CA 0.027 62.245 62.100 0.196 0.000 1.177 93 T CB 0.736 69.699 68.868 0.159 0.000 0.897 93 T HN 0.145 nan 8.240 nan 0.000 0.533 94 A N 3.917 126.846 122.820 0.181 0.000 2.567 94 A HA 0.652 4.984 4.320 0.021 0.000 0.291 94 A C -0.903 176.688 177.584 0.012 0.000 1.048 94 A CA -1.025 51.017 52.037 0.008 0.000 0.661 94 A CB 1.025 19.868 19.000 -0.261 0.000 1.288 94 A HN 0.677 nan 8.150 nan 0.000 0.424 95 M N 1.147 120.705 119.600 -0.070 0.000 2.200 95 M HA 0.563 5.056 4.480 0.021 0.000 0.355 95 M C -1.635 174.473 176.300 -0.320 0.000 1.283 95 M CA 0.333 55.547 55.300 -0.144 0.000 1.124 95 M CB -0.271 32.193 32.600 -0.226 0.000 1.625 95 M HN 0.475 nan 8.290 nan 0.000 0.463 96 Y N 5.038 125.246 120.300 -0.153 0.000 2.328 96 Y HA 0.433 5.001 4.550 0.030 0.000 0.337 96 Y C -1.256 174.678 175.900 0.057 0.000 1.008 96 Y CA -0.064 58.056 58.100 0.032 0.000 1.129 96 Y CB 0.715 39.196 38.460 0.036 0.000 1.185 96 Y HN 0.548 nan 8.280 nan 0.000 0.476 97 Y N 2.087 122.662 120.300 0.458 0.000 2.364 97 Y HA 0.478 5.037 4.550 0.015 0.000 0.340 97 Y C 0.048 175.968 175.900 0.033 0.000 0.975 97 Y CA -1.281 56.979 58.100 0.268 0.000 1.089 97 Y CB 1.309 39.892 38.460 0.206 0.000 1.192 97 Y HN 0.692 nan 8.280 nan 0.000 0.454 98 c N 2.116 120.573 118.600 -0.238 0.000 2.350 98 c HA 0.928 5.511 4.570 0.021 0.000 0.348 98 c C -0.509 173.292 174.090 -0.483 0.000 1.260 98 c CA -0.887 54.970 56.329 -0.787 0.000 1.966 98 c CB -0.179 41.394 42.510 -1.562 0.000 2.380 98 c HN 0.598 nan 8.230 nan 0.000 0.535 99 V N 4.589 124.214 119.914 -0.482 0.000 2.577 99 V HA 0.800 4.933 4.120 0.021 0.000 0.303 99 V C 0.246 176.120 176.094 -0.366 0.000 1.042 99 V CA 0.176 62.176 62.300 -0.499 0.000 0.872 99 V CB 1.709 33.091 31.823 -0.734 0.000 0.998 99 V HN 1.176 nan 8.190 nan 0.000 0.423 100 T N 2.674 116.997 114.554 -0.384 0.000 2.612 100 T HA 0.741 5.104 4.350 0.021 0.000 0.296 100 T C -1.869 172.622 174.700 -0.347 0.000 1.148 100 T CA -0.595 61.016 62.100 -0.814 0.000 1.077 100 T CB 1.926 70.321 68.868 -0.789 0.000 1.591 100 T HN 0.626 nan 8.240 nan 0.000 0.479 101 Y N -1.811 118.537 120.300 0.081 0.000 2.480 101 Y HA 0.617 5.178 4.550 0.019 0.000 0.329 101 Y C 0.790 176.724 175.900 0.057 0.000 1.127 101 Y CA -1.147 57.047 58.100 0.156 0.000 1.037 101 Y CB 0.594 39.042 38.460 -0.021 0.000 1.320 101 Y HN 0.670 nan 8.280 nan 0.000 0.446 102 G N 1.104 110.103 108.800 0.332 0.000 2.464 102 G HA2 -0.153 3.819 3.960 0.021 0.000 0.214 102 G HA3 -0.153 3.819 3.960 0.021 0.000 0.214 102 G C 0.561 175.427 174.900 -0.057 0.000 1.218 102 G CA 1.188 46.292 45.100 0.008 0.000 0.794 102 G HN 0.590 nan 8.290 nan 0.000 0.542 103 N N -0.525 117.989 118.700 -0.309 0.000 2.361 103 N HA 0.121 4.873 4.740 0.021 0.000 0.253 103 N C -1.364 173.867 175.510 -0.465 0.000 1.413 103 N CA -0.166 52.666 53.050 -0.363 0.000 0.821 103 N CB 0.514 38.794 38.487 -0.345 0.000 1.380 103 N HN 0.499 nan 8.380 nan 0.000 0.493 104 H N -0.328 118.805 119.070 0.106 0.000 3.036 104 H HA 0.358 4.925 4.556 0.020 0.000 0.295 104 H C -2.581 172.777 175.328 0.050 0.000 1.124 104 H CA -1.508 54.560 56.048 0.034 0.000 1.507 104 H CB 1.269 31.042 29.762 0.019 0.000 1.591 104 H HN -0.100 nan 8.280 nan 0.000 0.510 105 P HA -0.149 nan 4.420 nan 0.000 0.264 105 P C -0.070 177.375 177.300 0.241 0.000 1.179 105 P CA 0.382 63.339 63.100 -0.238 0.000 0.763 105 P CB 0.196 31.671 31.700 -0.374 0.000 0.806 106 F N -0.491 119.788 119.950 0.547 0.000 3.105 106 F HA -0.325 4.221 4.527 0.030 0.000 0.280 106 F C 1.723 177.706 175.800 0.305 0.000 0.894 106 F CA 0.766 58.976 58.000 0.350 0.000 0.992 106 F CB -2.338 36.847 39.000 0.308 0.000 1.047 106 F HN 0.377 nan 8.300 nan 0.000 0.607 107 A N -1.404 121.594 122.820 0.298 0.000 1.841 107 A HA -0.049 4.283 4.320 0.021 0.000 0.214 107 A C 0.623 178.164 177.584 -0.072 0.000 1.195 107 A CA 1.353 53.364 52.037 -0.042 0.000 0.611 107 A CB -0.468 18.255 19.000 -0.463 0.000 0.835 107 A HN 0.378 nan 8.150 nan 0.000 0.443 108 Y N -1.385 119.042 120.300 0.212 0.000 2.404 108 Y HA 0.418 4.981 4.550 0.022 0.000 0.344 108 Y C -0.908 175.080 175.900 0.148 0.000 0.970 108 Y CA -0.830 57.367 58.100 0.161 0.000 1.180 108 Y CB 0.296 38.768 38.460 0.020 0.000 1.138 108 Y HN 0.308 nan 8.280 nan 0.000 0.510 109 W N 1.966 123.322 121.300 0.094 0.000 2.529 109 W HA 0.662 5.334 4.660 0.019 0.000 0.321 109 W C 0.518 177.096 176.519 0.099 0.000 1.047 109 W CA -1.197 56.184 57.345 0.060 0.000 1.216 109 W CB 1.482 30.901 29.460 -0.067 0.000 1.357 109 W HN 0.656 nan 8.180 nan 0.000 0.489 110 G N 1.010 110.017 108.800 0.345 0.000 2.535 110 G HA2 0.086 4.059 3.960 0.021 0.000 0.282 110 G HA3 0.086 4.059 3.960 0.021 0.000 0.282 110 G C 0.528 175.673 174.900 0.408 0.000 1.350 110 G CA -0.342 44.935 45.100 0.295 0.000 1.039 110 G HN 0.482 nan 8.290 nan 0.000 0.509 111 Q N -0.433 119.546 119.800 0.298 0.000 2.230 111 Q HA 0.153 4.505 4.340 0.021 0.000 0.202 111 Q C 1.327 177.506 176.000 0.298 0.000 0.963 111 Q CA 1.083 57.063 55.803 0.295 0.000 0.866 111 Q CB -0.005 28.834 28.738 0.168 0.000 0.931 111 Q HN 1.038 nan 8.270 nan 0.000 0.452 112 G N 0.309 109.231 108.800 0.203 0.000 2.661 112 G HA2 -0.183 3.790 3.960 0.021 0.000 0.685 112 G HA3 -0.183 3.790 3.960 0.021 0.000 0.685 112 G C -0.869 174.045 174.900 0.023 0.000 1.298 112 G CA -0.218 44.855 45.100 -0.046 0.000 0.855 112 G HN 0.108 nan 8.290 nan 0.000 0.560 113 T N -0.399 114.175 114.554 0.033 0.000 2.848 113 T HA 0.623 4.986 4.350 0.021 0.000 0.285 113 T C -0.271 174.468 174.700 0.064 0.000 0.995 113 T CA -0.364 61.771 62.100 0.059 0.000 0.970 113 T CB 1.143 70.060 68.868 0.082 0.000 0.976 113 T HN 1.052 nan 8.240 nan 0.000 0.441 114 L N 5.655 126.908 121.223 0.050 0.000 2.292 114 L HA 0.717 5.069 4.340 0.021 0.000 0.284 114 L C -0.767 176.156 176.870 0.090 0.000 1.065 114 L CA -0.409 54.479 54.840 0.080 0.000 0.806 114 L CB 1.169 43.260 42.059 0.054 0.000 1.175 114 L HN 0.448 nan 8.230 nan 0.000 0.431 115 V N 3.558 123.568 119.914 0.161 0.000 2.384 115 V HA 0.415 4.548 4.120 0.021 0.000 0.287 115 V C -0.248 175.935 176.094 0.148 0.000 1.020 115 V CA -0.457 61.907 62.300 0.105 0.000 0.850 115 V CB 1.802 33.635 31.823 0.017 0.000 0.987 115 V HN 0.787 nan 8.190 nan 0.000 0.436 116 T N 4.600 119.224 114.554 0.118 0.000 2.788 116 T HA 0.404 4.766 4.350 0.021 0.000 0.296 116 T C -0.255 174.534 174.700 0.147 0.000 1.009 116 T CA -0.357 61.839 62.100 0.161 0.000 0.949 116 T CB 1.206 70.189 68.868 0.192 0.000 0.946 116 T HN 0.305 nan 8.240 nan 0.000 0.453 117 V N 3.470 123.466 119.914 0.137 0.000 2.320 117 V HA 0.601 4.734 4.120 0.021 0.000 0.265 117 V C 0.322 176.467 176.094 0.085 0.000 1.048 117 V CA -0.350 62.008 62.300 0.098 0.000 0.865 117 V CB 0.587 32.462 31.823 0.085 0.000 1.043 117 V HN 0.879 nan 8.190 nan 0.000 0.474 118 S N 3.327 119.073 115.700 0.077 0.000 2.569 118 S HA 0.768 5.250 4.470 0.021 0.000 0.280 118 S C 0.461 175.032 174.600 -0.049 0.000 1.111 118 S CA 0.202 58.395 58.200 -0.011 0.000 0.887 118 S CB 2.183 65.372 63.200 -0.018 0.000 1.095 118 S HN 0.819 nan 8.310 nan 0.000 0.476 119 A N 1.851 124.598 122.820 -0.122 0.000 2.430 119 A HA 0.722 5.054 4.320 0.021 0.000 0.243 119 A C 0.817 178.301 177.584 -0.167 0.000 1.254 119 A CA 0.289 52.264 52.037 -0.103 0.000 0.914 119 A CB -0.541 18.410 19.000 -0.081 0.000 0.998 119 A HN 1.142 nan 8.150 nan 0.000 0.515 120 A N 0.536 123.147 122.820 -0.349 0.000 2.386 120 A HA 0.502 4.835 4.320 0.021 0.000 0.248 120 A C 0.313 177.765 177.584 -0.221 0.000 1.082 120 A CA -0.176 51.560 52.037 -0.501 0.000 0.789 120 A CB 0.187 18.451 19.000 -1.226 0.000 1.025 120 A HN 0.476 nan 8.150 nan 0.000 0.490 121 K N 0.817 121.178 120.400 -0.065 0.000 2.123 121 K HA 0.433 4.765 4.320 0.021 0.000 0.259 121 K C 0.234 177.005 176.600 0.286 0.000 0.960 121 K CA -0.178 56.180 56.287 0.119 0.000 0.872 121 K CB 1.233 33.770 32.500 0.063 0.000 1.079 121 K HN 0.727 nan 8.250 nan 0.000 0.440 122 T N 1.518 116.268 114.554 0.326 0.000 2.933 122 T HA 0.048 4.410 4.350 0.021 0.000 0.306 122 T C -0.704 174.161 174.700 0.275 0.000 1.045 122 T CA 0.415 62.721 62.100 0.343 0.000 1.143 122 T CB -0.081 68.911 68.868 0.208 0.000 1.003 122 T HN 0.595 nan 8.240 nan 0.000 0.540 123 T N 8.135 122.886 114.554 0.327 0.000 2.991 123 T HA 0.489 4.851 4.350 0.021 0.000 0.303 123 T C -2.814 172.002 174.700 0.192 0.000 1.015 123 T CA -0.919 61.311 62.100 0.217 0.000 1.007 123 T CB 2.000 70.969 68.868 0.169 0.000 1.034 123 T HN 0.537 nan 8.240 nan 0.000 0.446 124 P HA 0.263 nan 4.420 nan 0.000 0.272 124 P C -2.720 174.583 177.300 0.005 0.000 1.223 124 P CA -1.531 61.631 63.100 0.103 0.000 0.784 124 P CB -0.319 31.432 31.700 0.084 0.000 0.923 125 P HA 0.107 nan 4.420 nan 0.000 0.275 125 P C -0.428 176.813 177.300 -0.098 0.000 1.228 125 P CA -0.023 63.045 63.100 -0.053 0.000 0.786 125 P CB 0.500 32.103 31.700 -0.163 0.000 0.927 126 S N 0.850 116.460 115.700 -0.150 0.000 2.513 126 S HA 0.343 4.825 4.470 0.021 0.000 0.276 126 S C 0.023 174.258 174.600 -0.608 0.000 1.254 126 S CA -0.534 57.446 58.200 -0.368 0.000 1.053 126 S CB 0.500 63.472 63.200 -0.381 0.000 0.958 126 S HN 0.207 nan 8.310 nan 0.000 0.491 127 V N 4.823 124.374 119.914 -0.604 0.000 2.350 127 V HA 0.394 4.526 4.120 0.021 0.000 0.285 127 V C -1.413 174.465 176.094 -0.360 0.000 1.014 127 V CA -0.683 61.362 62.300 -0.426 0.000 0.831 127 V CB 0.388 32.081 31.823 -0.216 0.000 1.000 127 V HN 0.758 nan 8.190 nan 0.000 0.433 128 Y N 6.119 126.431 120.300 0.020 0.000 2.377 128 Y HA 0.587 5.149 4.550 0.019 0.000 0.339 128 Y C -2.160 173.765 175.900 0.041 0.000 1.011 128 Y CA -3.463 54.657 58.100 0.032 0.000 1.093 128 Y CB 1.782 40.265 38.460 0.039 0.000 1.201 128 Y HN 0.399 nan 8.280 nan 0.000 0.455 129 P HA 0.251 nan 4.420 nan 0.000 0.279 129 P C -0.954 176.443 177.300 0.162 0.000 1.239 129 P CA -0.161 63.040 63.100 0.168 0.000 0.789 129 P CB 1.438 33.230 31.700 0.153 0.000 0.933 130 L N 2.497 123.814 121.223 0.157 0.000 2.337 130 L HA 0.633 4.985 4.340 0.021 0.000 0.269 130 L C 0.315 177.215 176.870 0.050 0.000 1.018 130 L CA -0.603 54.302 54.840 0.109 0.000 0.876 130 L CB 1.177 43.306 42.059 0.117 0.000 1.236 130 L HN 0.382 nan 8.230 nan 0.000 0.436 131 A N 4.629 127.480 122.820 0.051 0.000 2.374 131 A HA 0.978 5.311 4.320 0.021 0.000 0.317 131 A C -2.401 175.217 177.584 0.056 0.000 1.094 131 A CA -1.117 50.931 52.037 0.018 0.000 0.765 131 A CB 1.183 20.273 19.000 0.150 0.000 1.268 131 A HN 0.454 nan 8.150 nan 0.000 0.438 132 P HA 0.697 nan 4.420 nan 0.000 0.278 132 P C 0.176 177.577 177.300 0.168 0.000 1.266 132 P CA 0.015 63.170 63.100 0.091 0.000 0.807 132 P CB 1.535 33.277 31.700 0.070 0.000 1.094 133 G N -1.453 107.421 108.800 0.125 0.000 3.003 133 G HA2 0.570 4.542 3.960 0.021 0.000 0.243 133 G HA3 0.570 4.542 3.960 0.021 0.000 0.243 133 G C -1.477 173.461 174.900 0.062 0.000 1.176 133 G CA -0.386 44.761 45.100 0.078 0.000 0.812 133 G HN 0.679 nan 8.290 nan 0.000 0.584 139 G N 1.106 109.930 108.800 0.040 0.000 2.990 139 G HA2 0.578 4.550 3.960 0.021 0.000 0.208 139 G HA3 0.578 4.550 3.960 0.021 0.000 0.208 139 G C 0.811 175.731 174.900 0.034 0.000 1.334 139 G CA 0.274 45.392 45.100 0.031 0.000 1.024 139 G HN 0.148 nan 8.290 nan 0.000 0.574 140 S N -0.627 115.088 115.700 0.025 0.000 2.388 140 S HA 0.147 4.629 4.470 0.021 0.000 0.223 140 S C 1.192 175.807 174.600 0.024 0.000 1.034 140 S CA 0.426 58.639 58.200 0.023 0.000 0.963 140 S CB -0.011 63.198 63.200 0.015 0.000 0.827 140 S HN 0.332 nan 8.310 nan 0.000 0.481 141 S N 0.675 116.385 115.700 0.018 0.000 2.565 141 S HA 0.632 5.114 4.470 0.021 0.000 0.290 141 S C -0.832 173.775 174.600 0.012 0.000 1.150 141 S CA -0.579 57.626 58.200 0.008 0.000 1.058 141 S CB 2.050 65.245 63.200 -0.008 0.000 1.032 141 S HN 0.213 nan 8.310 nan 0.000 0.510 142 V N 3.282 123.195 119.914 -0.002 0.000 2.487 142 V HA 0.587 4.719 4.120 0.021 0.000 0.298 142 V C -0.612 175.401 176.094 -0.135 0.000 1.028 142 V CA -0.207 62.076 62.300 -0.029 0.000 0.860 142 V CB 1.831 33.691 31.823 0.060 0.000 0.991 142 V HN 0.897 nan 8.190 nan 0.000 0.427 143 T N 8.544 123.012 114.554 -0.144 0.000 2.767 143 T HA 0.670 5.032 4.350 0.021 0.000 0.284 143 T C -0.343 174.200 174.700 -0.262 0.000 0.973 143 T CA -0.059 61.931 62.100 -0.185 0.000 0.996 143 T CB 0.878 69.691 68.868 -0.092 0.000 0.927 143 T HN 0.547 nan 8.240 nan 0.000 0.456 144 L N 1.764 122.772 121.223 -0.360 0.000 2.279 144 L HA 0.972 5.325 4.340 0.021 0.000 0.262 144 L C 0.586 177.334 176.870 -0.202 0.000 1.019 144 L CA -0.879 53.750 54.840 -0.352 0.000 0.823 144 L CB 2.153 43.889 42.059 -0.538 0.000 1.358 144 L HN 0.803 nan 8.230 nan 0.000 0.432 145 G N -0.869 107.992 108.800 0.101 0.000 2.646 145 G HA2 0.562 4.534 3.960 0.021 0.000 0.291 145 G HA3 0.562 4.534 3.960 0.021 0.000 0.291 145 G C -2.195 173.013 174.900 0.514 0.000 1.445 145 G CA -0.377 44.963 45.100 0.401 0.000 0.814 145 G HN 0.589 nan 8.290 nan 0.000 0.495 146 c N -0.013 118.863 118.600 0.461 0.000 2.498 146 c HA 0.713 5.295 4.570 0.021 0.000 0.316 146 c C -0.376 173.815 174.090 0.167 0.000 1.209 146 c CA -0.614 55.822 56.329 0.178 0.000 1.518 146 c CB 0.943 43.398 42.510 -0.091 0.000 2.147 146 c HN 0.760 nan 8.230 nan 0.000 0.483 147 L N 4.365 125.679 121.223 0.151 0.000 2.265 147 L HA 0.698 5.050 4.340 0.021 0.000 0.289 147 L C -0.656 176.258 176.870 0.074 0.000 1.033 147 L CA 0.202 55.138 54.840 0.160 0.000 0.814 147 L CB 1.049 43.252 42.059 0.240 0.000 1.203 147 L HN 0.514 nan 8.230 nan 0.000 0.423 148 V N 5.720 125.685 119.914 0.085 0.000 2.326 148 V HA 0.499 4.632 4.120 0.021 0.000 0.281 148 V C -0.239 175.971 176.094 0.192 0.000 1.015 148 V CA -0.663 61.660 62.300 0.039 0.000 0.823 148 V CB 1.179 32.991 31.823 -0.018 0.000 1.009 148 V HN 0.774 nan 8.190 nan 0.000 0.436 149 K N 3.511 123.975 120.400 0.107 0.000 2.471 149 K HA 0.644 4.977 4.320 0.021 0.000 0.252 149 K C 0.344 177.001 176.600 0.094 0.000 0.938 149 K CA 0.131 56.489 56.287 0.118 0.000 0.796 149 K CB 1.720 34.284 32.500 0.107 0.000 1.161 149 K HN 0.964 nan 8.250 nan 0.000 0.425 150 G N 3.820 112.636 108.800 0.026 0.000 2.368 150 G HA2 -0.256 3.716 3.960 0.021 0.000 0.290 150 G HA3 -0.256 3.716 3.960 0.021 0.000 0.290 150 G C -0.949 173.964 174.900 0.021 0.000 1.098 150 G CA 0.704 45.791 45.100 -0.021 0.000 1.073 150 G HN 0.638 nan 8.290 nan 0.000 0.511 151 Y N -1.772 118.545 120.300 0.027 0.000 2.524 151 Y HA 0.883 5.445 4.550 0.020 0.000 0.344 151 Y C -0.474 175.574 175.900 0.247 0.000 1.012 151 Y CA -3.148 54.923 58.100 -0.048 0.000 1.068 151 Y CB 1.602 39.815 38.460 -0.411 0.000 1.249 151 Y HN 0.407 nan 8.280 nan 0.000 0.468 152 F N 3.445 123.533 119.950 0.229 0.000 2.635 152 F HA 0.628 5.165 4.527 0.017 0.000 0.314 152 F C -2.909 173.147 175.800 0.427 0.000 1.119 152 F CA -2.201 56.002 58.000 0.339 0.000 1.000 152 F CB 2.400 41.515 39.000 0.192 0.000 1.278 152 F HN 0.413 nan 8.300 nan 0.000 0.446 153 P HA 0.160 nan 4.420 nan 0.000 0.293 153 P C -0.643 176.623 177.300 -0.056 0.000 1.304 153 P CA -0.171 62.492 63.100 -0.728 0.000 0.767 153 P CB 0.707 31.978 31.700 -0.715 0.000 1.247 154 E N -0.293 119.731 120.200 -0.293 0.000 2.447 154 E HA 0.105 4.467 4.350 0.021 0.000 0.259 154 E C -0.356 176.209 176.600 -0.059 0.000 1.196 154 E CA 0.722 56.984 56.400 -0.230 0.000 0.995 154 E CB -0.322 29.080 29.700 -0.497 0.000 0.974 154 E HN 0.421 nan 8.360 nan 0.000 0.465 155 S N -1.025 114.648 115.700 -0.044 0.000 3.866 155 S HA -0.062 4.420 4.470 0.021 0.000 0.740 155 S C -0.463 174.105 174.600 -0.054 0.000 0.503 155 S CA 0.390 58.554 58.200 -0.060 0.000 1.385 155 S CB -1.499 61.649 63.200 -0.086 0.000 0.755 155 S HN 0.513 nan 8.310 nan 0.000 0.987 156 V N -0.197 119.624 119.914 -0.155 0.000 2.919 156 V HA 1.033 5.165 4.120 0.021 0.000 0.316 156 V C 0.107 176.112 176.094 -0.148 0.000 1.077 156 V CA -0.615 61.549 62.300 -0.227 0.000 0.977 156 V CB 2.420 33.919 31.823 -0.541 0.000 1.039 156 V HN 0.549 nan 8.190 nan 0.000 0.441 157 T N 2.228 116.701 114.554 -0.136 0.000 2.949 157 T HA 0.527 4.889 4.350 0.021 0.000 0.300 157 T C -0.682 173.939 174.700 -0.132 0.000 0.988 157 T CA -0.336 61.700 62.100 -0.106 0.000 0.993 157 T CB 1.422 70.241 68.868 -0.082 0.000 0.984 157 T HN 0.734 nan 8.240 nan 0.000 0.442 158 V N 4.296 124.131 119.914 -0.132 0.000 2.348 158 V HA 0.383 4.515 4.120 0.021 0.000 0.270 158 V C 0.411 176.391 176.094 -0.191 0.000 1.037 158 V CA -0.530 61.644 62.300 -0.211 0.000 0.872 158 V CB 0.905 32.597 31.823 -0.217 0.000 1.002 158 V HN 0.953 nan 8.190 nan 0.000 0.464 159 T N 4.626 119.047 114.554 -0.221 0.000 2.749 159 T HA 0.385 4.747 4.350 0.021 0.000 0.287 159 T C -0.586 174.001 174.700 -0.188 0.000 0.970 159 T CA -0.231 61.794 62.100 -0.125 0.000 0.980 159 T CB 0.539 69.362 68.868 -0.076 0.000 0.924 159 T HN 0.584 nan 8.240 nan 0.000 0.456 160 W N 3.714 124.998 121.300 -0.026 0.000 2.351 160 W HA 0.398 5.069 4.660 0.018 0.000 0.311 160 W C 0.736 177.247 176.519 -0.014 0.000 1.168 160 W CA -0.656 56.677 57.345 -0.021 0.000 1.200 160 W CB 0.708 30.149 29.460 -0.031 0.000 1.221 160 W HN 0.593 nan 8.180 nan 0.000 0.519 168 S N 2.707 118.308 115.700 -0.166 0.000 3.812 168 S HA 0.414 4.896 4.470 0.021 0.000 0.195 168 S C -0.246 174.158 174.600 -0.327 0.000 1.460 168 S CA -0.327 57.733 58.200 -0.234 0.000 1.052 168 S CB -0.379 62.719 63.200 -0.170 0.000 1.385 168 S HN 0.657 nan 8.310 nan 0.000 0.490 169 V N 2.174 121.875 119.914 -0.355 0.000 2.555 169 V HA 0.401 4.533 4.120 0.021 0.000 0.302 169 V C -0.576 175.245 176.094 -0.456 0.000 1.038 169 V CA -0.835 61.270 62.300 -0.325 0.000 0.887 169 V CB 1.607 33.354 31.823 -0.128 0.000 0.991 169 V HN 0.567 nan 8.190 nan 0.000 0.434 170 H N 1.396 120.342 119.070 -0.208 0.000 2.466 170 H HA 0.587 5.156 4.556 0.021 0.000 0.338 170 H C -0.274 174.789 175.328 -0.441 0.000 1.091 170 H CA -0.431 55.381 56.048 -0.395 0.000 1.207 170 H CB 1.516 30.933 29.762 -0.574 0.000 1.466 170 H HN 0.665 nan 8.280 nan 0.000 0.493 171 T N 3.398 117.784 114.554 -0.279 0.000 2.821 171 T HA 0.287 4.649 4.350 0.021 0.000 0.307 171 T C -0.352 174.225 174.700 -0.206 0.000 1.034 171 T CA -0.778 61.227 62.100 -0.158 0.000 0.953 171 T CB -0.136 68.715 68.868 -0.029 0.000 0.968 171 T HN 0.256 nan 8.240 nan 0.000 0.462 172 F N 3.649 123.673 119.950 0.123 0.000 2.445 172 F HA 0.358 4.894 4.527 0.015 0.000 0.359 172 F C -1.796 174.062 175.800 0.097 0.000 1.101 172 F CA -2.354 55.705 58.000 0.099 0.000 1.177 172 F CB 0.142 39.196 39.000 0.090 0.000 1.110 172 F HN 0.318 nan 8.300 nan 0.000 0.522 173 P HA 0.111 nan 4.420 nan 0.000 0.267 173 P C -0.667 176.755 177.300 0.203 0.000 1.200 173 P CA -0.258 62.947 63.100 0.175 0.000 0.772 173 P CB 0.602 32.384 31.700 0.137 0.000 0.855 174 A N 3.277 126.216 122.820 0.199 0.000 2.351 174 A HA 0.481 4.813 4.320 0.021 0.000 0.257 174 A C -0.527 177.202 177.584 0.243 0.000 1.087 174 A CA -0.057 52.129 52.037 0.248 0.000 0.798 174 A CB -0.132 19.047 19.000 0.298 0.000 1.033 174 A HN 0.444 nan 8.150 nan 0.000 0.488 175 L N 1.948 123.301 121.223 0.218 0.000 2.362 175 L HA 0.376 4.728 4.340 0.021 0.000 0.271 175 L C -0.175 176.736 176.870 0.069 0.000 1.002 175 L CA -0.508 54.417 54.840 0.141 0.000 0.818 175 L CB 1.478 43.581 42.059 0.074 0.000 1.298 175 L HN 0.635 nan 8.230 nan 0.000 0.420 176 L N 3.418 124.629 121.223 -0.020 0.000 2.313 176 L HA 0.210 4.563 4.340 0.021 0.000 0.282 176 L C -0.149 176.615 176.870 -0.176 0.000 1.092 176 L CA -0.142 54.548 54.840 -0.250 0.000 0.831 176 L CB 1.249 43.173 42.059 -0.226 0.000 1.159 176 L HN 0.807 nan 8.230 nan 0.000 0.442 177 Q N 4.055 123.725 119.800 -0.217 0.000 2.381 177 Q HA 0.192 4.544 4.340 0.021 0.000 0.263 177 Q C 0.055 175.959 176.000 -0.159 0.000 1.030 177 Q CA -0.185 55.534 55.803 -0.141 0.000 0.772 177 Q CB 1.225 29.904 28.738 -0.099 0.000 1.232 177 Q HN 0.643 nan 8.270 nan 0.000 0.476 178 S N 3.816 119.438 115.700 -0.130 0.000 3.229 178 S HA -0.207 4.275 4.470 0.021 0.000 0.319 178 S C 1.065 175.561 174.600 -0.173 0.000 0.897 178 S CA 1.668 59.793 58.200 -0.125 0.000 1.333 178 S CB -1.703 61.444 63.200 -0.089 0.000 0.914 178 S HN 2.119 nan 8.310 nan 0.000 0.498 179 G N 1.339 110.002 108.800 -0.229 0.000 2.284 179 G HA2 -0.267 3.706 3.960 0.021 0.000 0.247 179 G HA3 -0.267 3.706 3.960 0.021 0.000 0.247 179 G C 0.060 174.713 174.900 -0.410 0.000 1.012 179 G CA 0.379 45.291 45.100 -0.313 0.000 0.618 179 G HN 1.093 nan 8.290 nan 0.000 0.521 180 L N -0.416 120.598 121.223 -0.348 0.000 2.333 180 L HA 0.725 5.077 4.340 0.021 0.000 0.269 180 L C -0.062 176.525 176.870 -0.471 0.000 1.010 180 L CA -1.587 53.056 54.840 -0.329 0.000 0.818 180 L CB 1.424 43.378 42.059 -0.174 0.000 1.306 180 L HN 0.063 nan 8.230 nan 0.000 0.430 181 Y N -0.182 119.879 120.300 -0.397 0.000 2.320 181 Y HA 0.466 5.025 4.550 0.015 0.000 0.324 181 Y C 0.282 175.769 175.900 -0.689 0.000 1.190 181 Y CA -0.295 57.430 58.100 -0.625 0.000 1.215 181 Y CB 1.768 39.676 38.460 -0.920 0.000 1.221 181 Y HN 0.378 nan 8.280 nan 0.000 0.486 182 T N 4.745 119.241 114.554 -0.098 0.000 2.921 182 T HA 0.623 4.985 4.350 0.021 0.000 0.297 182 T C -0.731 174.111 174.700 0.237 0.000 1.013 182 T CA -0.826 61.331 62.100 0.095 0.000 0.990 182 T CB 0.947 69.852 68.868 0.062 0.000 1.023 182 T HN 0.558 nan 8.240 nan 0.000 0.447 183 M N 0.761 120.563 119.600 0.338 0.000 2.704 183 M HA 0.929 5.421 4.480 0.021 0.000 0.284 183 M C -0.693 175.750 176.300 0.238 0.000 1.275 183 M CA -0.804 54.666 55.300 0.282 0.000 0.811 183 M CB 1.833 34.613 32.600 0.299 0.000 1.741 183 M HN 0.451 nan 8.290 nan 0.000 0.458 184 S N -0.486 115.385 115.700 0.284 0.000 2.588 184 S HA 0.889 5.371 4.470 0.021 0.000 0.275 184 S C -1.123 173.747 174.600 0.451 0.000 1.130 184 S CA -0.459 57.926 58.200 0.307 0.000 0.855 184 S CB 1.536 64.881 63.200 0.242 0.000 1.116 184 S HN 1.262 nan 8.310 nan 0.000 0.472 185 S N 1.002 116.954 115.700 0.420 0.000 2.538 185 S HA 0.752 5.235 4.470 0.021 0.000 0.288 185 S C -0.623 174.298 174.600 0.536 0.000 1.108 185 S CA -0.332 58.138 58.200 0.450 0.000 0.971 185 S CB 1.257 64.713 63.200 0.427 0.000 1.041 185 S HN 1.508 nan 8.310 nan 0.000 0.483 186 S N 3.136 119.046 115.700 0.350 0.000 2.509 186 S HA 0.821 5.304 4.470 0.021 0.000 0.297 186 S C -0.599 173.814 174.600 -0.312 0.000 1.118 186 S CA -0.665 57.605 58.200 0.118 0.000 1.074 186 S CB 1.482 64.814 63.200 0.219 0.000 1.038 186 S HN 0.917 nan 8.310 nan 0.000 0.498 187 V N 1.852 121.318 119.914 -0.746 0.000 2.769 187 V HA 0.780 4.912 4.120 0.021 0.000 0.312 187 V C -0.887 174.906 176.094 -0.502 0.000 1.061 187 V CA -0.224 61.565 62.300 -0.851 0.000 0.931 187 V CB 2.472 33.385 31.823 -1.518 0.000 1.010 187 V HN 1.147 nan 8.190 nan 0.000 0.433 188 T N 5.074 119.421 114.554 -0.345 0.000 2.881 188 T HA 0.628 4.991 4.350 0.021 0.000 0.291 188 T C -0.687 173.903 174.700 -0.184 0.000 0.990 188 T CA -0.323 61.645 62.100 -0.221 0.000 0.976 188 T CB 1.317 70.110 68.868 -0.125 0.000 0.970 188 T HN 0.966 nan 8.240 nan 0.000 0.438 189 V N 1.386 121.212 119.914 -0.147 0.000 3.046 189 V HA 0.865 4.997 4.120 0.021 0.000 0.316 189 V C -2.892 173.190 176.094 -0.021 0.000 1.104 189 V CA -3.310 58.945 62.300 -0.075 0.000 1.006 189 V CB 1.507 33.300 31.823 -0.049 0.000 1.058 189 V HN 0.481 nan 8.190 nan 0.000 0.440 190 P HA 0.220 nan 4.420 nan 0.000 0.269 190 P C 0.731 178.070 177.300 0.065 0.000 1.215 190 P CA 0.192 63.308 63.100 0.026 0.000 0.780 190 P CB 0.759 32.473 31.700 0.024 0.000 0.898 191 S N 0.866 116.609 115.700 0.071 0.000 2.402 191 S HA -0.121 4.361 4.470 0.021 0.000 0.229 191 S C 1.822 176.480 174.600 0.096 0.000 1.021 191 S CA 1.552 59.818 58.200 0.111 0.000 0.974 191 S CB -0.795 62.458 63.200 0.088 0.000 0.800 191 S HN 0.708 nan 8.310 nan 0.000 0.484 192 S N 1.188 116.925 115.700 0.061 0.000 2.528 192 S HA -0.107 4.375 4.470 0.021 0.000 0.244 192 S C 1.524 176.156 174.600 0.053 0.000 0.982 192 S CA 1.501 59.727 58.200 0.043 0.000 0.953 192 S CB -0.651 62.567 63.200 0.029 0.000 0.754 192 S HN 0.669 nan 8.310 nan 0.000 0.529 193 T N -4.956 109.651 114.554 0.089 0.000 2.985 193 T HA 0.315 4.678 4.350 0.021 0.000 0.254 193 T C -0.386 174.430 174.700 0.193 0.000 1.021 193 T CA -0.617 61.548 62.100 0.108 0.000 0.957 193 T CB -0.260 68.663 68.868 0.092 0.000 1.047 193 T HN 0.555 nan 8.240 nan 0.000 0.511 194 W N 2.386 123.689 121.300 0.004 0.000 3.259 194 W HA 0.522 5.195 4.660 0.023 0.000 0.331 194 W C -2.617 173.908 176.519 0.011 0.000 1.144 194 W CA -1.999 55.353 57.345 0.011 0.000 1.227 194 W CB 2.116 31.582 29.460 0.010 0.000 1.371 194 W HN -0.239 nan 8.180 nan 0.000 0.491 195 P HA -0.035 nan 4.420 nan 0.000 0.257 195 P C 1.307 178.302 177.300 -0.509 0.000 1.281 195 P CA 1.007 63.300 63.100 -1.345 0.000 0.826 195 P CB 0.276 31.118 31.700 -1.430 0.000 1.237 196 S N -0.685 114.867 115.700 -0.246 0.000 2.419 196 S HA -0.151 4.331 4.470 0.021 0.000 0.235 196 S C 1.072 175.630 174.600 -0.069 0.000 1.019 196 S CA 0.606 58.732 58.200 -0.123 0.000 0.982 196 S CB -0.654 62.510 63.200 -0.060 0.000 0.789 196 S HN 0.426 nan 8.310 nan 0.000 0.490 197 Q N -0.299 119.485 119.800 -0.027 0.000 2.553 197 Q HA 0.332 4.685 4.340 0.021 0.000 0.293 197 Q C -1.588 174.479 176.000 0.110 0.000 1.038 197 Q CA -0.696 55.124 55.803 0.029 0.000 0.777 197 Q CB 0.706 29.470 28.738 0.043 0.000 1.487 197 Q HN 0.083 nan 8.270 nan 0.000 0.426 198 T N 1.233 115.856 114.554 0.115 0.000 2.817 198 T HA 0.321 4.684 4.350 0.021 0.000 0.295 198 T C -0.205 174.629 174.700 0.224 0.000 0.958 198 T CA -0.084 62.114 62.100 0.163 0.000 1.157 198 T CB 0.102 69.035 68.868 0.108 0.000 0.898 198 T HN 0.331 nan 8.240 nan 0.000 0.536 199 V N 4.849 124.957 119.914 0.322 0.000 2.448 199 V HA 0.673 4.806 4.120 0.021 0.000 0.295 199 V C 0.320 176.591 176.094 0.296 0.000 1.025 199 V CA -0.857 61.626 62.300 0.305 0.000 0.859 199 V CB 1.856 33.838 31.823 0.265 0.000 0.988 199 V HN 1.092 nan 8.190 nan 0.000 0.431 200 T N 0.600 115.310 114.554 0.260 0.000 2.916 200 T HA 0.503 4.866 4.350 0.021 0.000 0.298 200 T C -0.417 174.264 174.700 -0.031 0.000 1.031 200 T CA -0.778 61.395 62.100 0.123 0.000 0.993 200 T CB 1.255 70.160 68.868 0.061 0.000 1.045 200 T HN 0.940 nan 8.240 nan 0.000 0.454 201 c N 1.662 120.038 118.600 -0.373 0.000 2.295 201 c HA 0.828 5.411 4.570 0.021 0.000 0.331 201 c C 0.218 174.052 174.090 -0.426 0.000 1.280 201 c CA -0.652 55.183 56.329 -0.822 0.000 1.746 201 c CB -0.314 41.311 42.510 -1.475 0.000 2.328 201 c HN 0.857 nan 8.230 nan 0.000 0.521 202 S N 2.883 118.379 115.700 -0.340 0.000 2.429 202 S HA 0.575 5.058 4.470 0.021 0.000 0.302 202 S C -0.208 174.257 174.600 -0.225 0.000 1.115 202 S CA -0.426 57.647 58.200 -0.211 0.000 1.095 202 S CB 1.174 64.295 63.200 -0.132 0.000 0.987 202 S HN 0.757 nan 8.310 nan 0.000 0.474 203 V N 3.048 122.848 119.914 -0.189 0.000 2.357 203 V HA 0.665 4.798 4.120 0.021 0.000 0.284 203 V C 0.144 176.162 176.094 -0.126 0.000 1.018 203 V CA -0.732 61.462 62.300 -0.178 0.000 0.841 203 V CB 1.146 32.854 31.823 -0.193 0.000 0.991 203 V HN 0.951 nan 8.190 nan 0.000 0.437 204 A N 3.329 126.082 122.820 -0.113 0.000 2.276 204 A HA 0.687 5.020 4.320 0.021 0.000 0.316 204 A C -0.584 176.969 177.584 -0.053 0.000 1.229 204 A CA -0.356 51.634 52.037 -0.077 0.000 0.851 204 A CB 0.244 19.198 19.000 -0.077 0.000 1.165 204 A HN 1.001 nan 8.150 nan 0.000 0.513 205 H N 3.895 122.880 119.070 -0.140 0.000 2.645 205 H HA 0.438 5.006 4.556 0.020 0.000 0.257 205 H C -2.428 172.846 175.328 -0.089 0.000 1.269 205 H CA -1.983 53.978 56.048 -0.145 0.000 1.409 205 H CB 1.181 30.853 29.762 -0.150 0.000 1.434 205 H HN 0.339 nan 8.280 nan 0.000 0.505 206 P HA -0.178 nan 4.420 nan 0.000 0.216 206 P C 1.222 178.339 177.300 -0.305 0.000 1.150 206 P CA 1.914 64.873 63.100 -0.234 0.000 0.843 206 P CB 0.240 31.835 31.700 -0.174 0.000 0.787 207 A N -0.243 122.262 122.820 -0.525 0.000 2.015 207 A HA -0.112 4.220 4.320 0.021 0.000 0.219 207 A C 2.044 179.489 177.584 -0.233 0.000 1.163 207 A CA 1.926 53.742 52.037 -0.369 0.000 0.646 207 A CB -1.170 17.614 19.000 -0.360 0.000 0.806 207 A HN 0.344 nan 8.150 nan 0.000 0.448 208 S N -2.417 113.132 115.700 -0.251 0.000 2.568 208 S HA 0.327 4.809 4.470 0.021 0.000 0.232 208 S C 0.527 175.129 174.600 0.003 0.000 0.975 208 S CA 0.683 58.891 58.200 0.013 0.000 0.949 208 S CB -0.235 63.102 63.200 0.228 0.000 0.829 208 S HN 0.632 nan 8.310 nan 0.000 0.479 209 S N 1.308 116.973 115.700 -0.059 0.000 3.561 209 S HA -0.137 4.346 4.470 0.021 0.000 0.318 209 S C 0.360 174.951 174.600 -0.015 0.000 1.181 209 S CA 1.040 59.217 58.200 -0.039 0.000 0.916 209 S CB -2.382 60.803 63.200 -0.024 0.000 0.966 209 S HN 1.115 nan 8.310 nan 0.000 0.550 210 T N -0.244 114.312 114.554 0.003 0.000 2.829 210 T HA 0.653 5.016 4.350 0.021 0.000 0.282 210 T C -0.237 174.456 174.700 -0.010 0.000 0.990 210 T CA -0.512 61.598 62.100 0.017 0.000 1.028 210 T CB 1.877 70.781 68.868 0.060 0.000 0.951 210 T HN 0.111 nan 8.240 nan 0.000 0.460 211 T N 2.435 116.974 114.554 -0.024 0.000 3.066 211 T HA 0.430 4.793 4.350 0.021 0.000 0.318 211 T C -0.459 174.212 174.700 -0.047 0.000 0.979 211 T CA -0.653 61.421 62.100 -0.043 0.000 1.025 211 T CB 1.029 69.871 68.868 -0.043 0.000 1.002 211 T HN 0.620 nan 8.240 nan 0.000 0.453 212 V N 3.280 123.154 119.914 -0.066 0.000 2.394 212 V HA 0.394 4.527 4.120 0.021 0.000 0.282 212 V C -0.366 175.677 176.094 -0.085 0.000 1.031 212 V CA -0.768 61.490 62.300 -0.069 0.000 0.881 212 V CB 1.510 33.283 31.823 -0.083 0.000 0.982 212 V HN 0.771 nan 8.190 nan 0.000 0.451 213 D N 4.100 124.463 120.400 -0.063 0.000 2.329 213 D HA 0.367 5.019 4.640 0.021 0.000 0.232 213 D C -0.219 176.052 176.300 -0.049 0.000 1.088 213 D CA -0.361 53.600 54.000 -0.065 0.000 0.835 213 D CB 1.895 42.672 40.800 -0.038 0.000 1.078 213 D HN 0.405 nan 8.370 nan 0.000 0.495 214 K N 2.000 122.357 120.400 -0.071 0.000 2.425 214 K HA 0.192 4.524 4.320 0.021 0.000 0.259 214 K C -0.367 176.242 176.600 0.014 0.000 0.978 214 K CA -0.726 55.545 56.287 -0.027 0.000 0.883 214 K CB 1.060 33.535 32.500 -0.041 0.000 1.110 214 K HN 0.070 nan 8.250 nan 0.000 0.436 215 K N 4.398 124.835 120.400 0.062 0.000 2.298 215 K HA 0.196 4.528 4.320 0.021 0.000 0.280 215 K C -0.822 175.881 176.600 0.173 0.000 1.032 215 K CA -0.556 55.803 56.287 0.120 0.000 0.958 215 K CB 0.529 33.096 32.500 0.111 0.000 0.978 215 K HN 0.471 nan 8.250 nan 0.000 0.472 216 L N 3.915 125.295 121.223 0.261 0.000 2.265 216 L HA 0.227 4.580 4.340 0.021 0.000 0.288 216 L C -0.271 176.893 176.870 0.490 0.000 1.058 216 L CA 0.059 55.097 54.840 0.331 0.000 0.809 216 L CB 1.305 43.523 42.059 0.264 0.000 1.179 216 L HN 0.608 nan 8.230 nan 0.000 0.429 217 E N 5.102 125.528 120.200 0.377 0.000 2.179 217 E HA 0.459 4.822 4.350 0.021 0.000 0.275 217 E C -2.056 174.779 176.600 0.391 0.000 0.945 217 E CA -1.634 54.944 56.400 0.297 0.000 0.792 217 E CB 1.020 30.817 29.700 0.161 0.000 1.125 217 E HN 0.297 nan 8.360 nan 0.000 0.397 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.201 63.100 0.169 0.000 0.800 218 P CB 0.000 31.590 31.700 -0.183 0.000 0.726