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 3ms5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMACTIQKAE ALDGAHLMQI LWYDEEESLY PAVWLRDNCP CSDCYLDSAK DATA SEQUENCE ARKLLVEALD VNIGIKGLIF DRKKVYITWP DEHYSEFQAD WLKKRCFSKQ DATA SEQUENCE ARAKLQRELF FPECQYWGSE LQLPTLDFED VLRYDEHAYK WLSTLKKVGI DATA SEQUENCE VRLTGASDKP GEVSKLGKRM GFLYLTFYGH TWQVQDKIDA NNVAYTTGKL DATA SEQUENCE SFHTDYPALH HPPGVQLLHC IKQTVTGGDS EIVDGFNVCQ KLKKNNPQAF DATA SEQUENCE QILSSTFVDF TDIGVDYCDF SVQSKHKIIE LDDKGQVVRI NFNNATRDTI DATA SEQUENCE FDVPVERVQP FYAALKEFVD LMNSKESKFT FKMNPGDVIT FDNWRLLHGR DATA SEQUENCE RSYEAGTEIS RHLEGAYADW DVVMSRLRIL RQRVE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.045 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 1 M N 1.134 120.765 119.600 0.053 0.000 2.195 1 M HA -0.146 4.335 4.480 0.000 0.000 0.260 1 M C 2.374 178.777 176.300 0.172 0.000 1.066 1 M CA 2.232 57.607 55.300 0.126 0.000 1.089 1 M CB -1.422 31.247 32.600 0.117 0.000 1.377 1 M HN 1.036 nan 8.290 nan 0.000 0.411 2 A N -1.087 121.763 122.820 0.050 0.000 1.972 2 A HA -0.156 4.165 4.320 0.000 0.000 0.219 2 A C 2.177 179.626 177.584 -0.225 0.000 1.169 2 A CA 1.455 53.449 52.037 -0.071 0.000 0.635 2 A CB -0.816 18.097 19.000 -0.144 0.000 0.810 2 A HN 0.603 nan 8.150 nan 0.000 0.446 3 C N -0.151 119.092 119.300 -0.095 0.000 2.754 3 C HA 0.270 4.730 4.460 0.000 0.000 0.276 3 C C 0.701 175.866 174.990 0.292 0.000 1.264 3 C CA -0.167 58.807 59.018 -0.073 0.000 1.700 3 C CB -1.339 26.378 27.740 -0.039 0.000 1.885 3 C HN 0.428 nan 8.230 nan 0.000 0.607 4 T N 1.736 116.539 114.554 0.414 0.000 2.767 4 T HA 0.453 4.803 4.350 0.000 0.000 0.284 4 T C -0.038 175.025 174.700 0.604 0.000 0.973 4 T CA 0.055 62.426 62.100 0.451 0.000 0.996 4 T CB 0.987 70.052 68.868 0.328 0.000 0.927 4 T HN 0.139 nan 8.240 nan 0.000 0.456 5 I N 3.420 124.240 120.570 0.416 0.000 2.452 5 I HA 0.098 4.268 4.170 0.000 0.000 0.287 5 I C 1.670 177.879 176.117 0.154 0.000 1.079 5 I CA -0.034 61.339 61.300 0.123 0.000 1.387 5 I CB 0.965 38.955 38.000 -0.017 0.000 1.404 5 I HN 0.759 nan 8.210 nan 0.000 0.522 6 Q N 6.435 126.131 119.800 -0.173 0.000 2.165 6 Q HA 0.080 4.420 4.340 0.000 0.000 0.197 6 Q C 0.405 176.252 176.000 -0.256 0.000 0.952 6 Q CA 0.935 56.486 55.803 -0.420 0.000 0.848 6 Q CB 0.602 28.814 28.738 -0.876 0.000 0.931 6 Q HN 0.612 nan 8.270 nan 0.000 0.470 7 K N -0.592 119.518 120.400 -0.484 0.000 2.542 7 K HA 0.622 4.942 4.320 0.000 0.000 0.259 7 K C -2.099 173.937 176.600 -0.941 0.000 0.932 7 K CA -0.488 55.367 56.287 -0.719 0.000 0.820 7 K CB 2.094 34.406 32.500 -0.314 0.000 1.345 7 K HN 0.123 nan 8.250 nan 0.000 0.432 8 A N 2.828 124.845 122.820 -1.339 0.000 2.365 8 A HA 0.649 4.970 4.320 0.000 0.000 0.318 8 A C -1.396 175.995 177.584 -0.321 0.000 1.091 8 A CA -0.499 51.116 52.037 -0.704 0.000 0.763 8 A CB 1.541 20.179 19.000 -0.603 0.000 1.248 8 A HN 0.781 nan 8.150 nan 0.000 0.442 9 E N 1.081 121.179 120.200 -0.169 0.000 2.352 9 E HA 0.576 4.926 4.350 0.000 0.000 0.280 9 E C -0.831 175.746 176.600 -0.037 0.000 0.930 9 E CA -0.747 55.613 56.400 -0.065 0.000 0.765 9 E CB 1.992 31.650 29.700 -0.071 0.000 1.219 9 E HN 1.011 nan 8.360 nan 0.000 0.434 10 A N 4.695 127.506 122.820 -0.015 0.000 2.409 10 A HA 0.572 4.892 4.320 0.000 0.000 0.262 10 A C -0.643 176.934 177.584 -0.011 0.000 1.113 10 A CA -0.094 51.937 52.037 -0.010 0.000 0.790 10 A CB 0.121 19.110 19.000 -0.018 0.000 1.046 10 A HN 0.534 nan 8.150 nan 0.000 0.496 11 L N 0.837 122.059 121.223 -0.002 0.000 2.257 11 L HA 0.509 4.849 4.340 0.000 0.000 0.257 11 L C -0.093 176.787 176.870 0.016 0.000 1.033 11 L CA -0.836 54.004 54.840 -0.001 0.000 0.835 11 L CB 1.443 43.499 42.059 -0.005 0.000 1.398 11 L HN 0.825 nan 8.230 nan 0.000 0.429 12 D N 1.246 121.660 120.400 0.024 0.000 2.718 12 D HA -0.138 4.502 4.640 0.000 0.000 0.242 12 D C 0.781 177.137 176.300 0.094 0.000 1.123 12 D CA 1.288 55.326 54.000 0.063 0.000 0.690 12 D CB -0.894 39.951 40.800 0.075 0.000 1.059 12 D HN 1.037 nan 8.370 nan 0.000 0.429 13 G N -0.082 108.732 108.800 0.023 0.000 2.249 13 G HA2 0.050 4.010 3.960 0.000 0.000 0.273 13 G HA3 0.050 4.010 3.960 0.000 0.000 0.273 13 G C 1.136 175.866 174.900 -0.284 0.000 1.036 13 G CA 1.033 46.098 45.100 -0.058 0.000 0.824 13 G HN 1.971 nan 8.290 nan 0.000 0.504 14 A N -2.247 120.476 122.820 -0.162 0.000 3.172 14 A HA -0.274 4.046 4.320 0.000 0.000 0.263 14 A C 1.371 178.870 177.584 -0.142 0.000 1.215 14 A CA 2.162 54.110 52.037 -0.148 0.000 1.065 14 A CB -2.039 16.876 19.000 -0.141 0.000 1.148 14 A HN 1.314 nan 8.150 nan 0.000 0.904 15 H N -1.239 117.874 119.070 0.071 0.000 2.551 15 H HA 0.403 4.959 4.556 0.000 0.000 0.266 15 H C 0.631 176.005 175.328 0.077 0.000 0.977 15 H CA 1.192 57.289 56.048 0.082 0.000 1.163 15 H CB 0.169 29.961 29.762 0.050 0.000 1.381 15 H HN 0.584 nan 8.280 nan 0.000 0.581 16 L N 0.740 122.047 121.223 0.141 0.000 2.370 16 L HA 0.368 4.708 4.340 0.000 0.000 0.266 16 L C -0.398 176.525 176.870 0.087 0.000 1.002 16 L CA -0.669 54.230 54.840 0.097 0.000 0.818 16 L CB 3.136 45.219 42.059 0.040 0.000 1.325 16 L HN -0.018 nan 8.230 nan 0.000 0.418 17 M N 3.176 122.850 119.600 0.123 0.000 2.336 17 M HA 0.379 4.859 4.480 0.000 0.000 0.342 17 M C -0.974 175.389 176.300 0.104 0.000 1.128 17 M CA -0.300 55.057 55.300 0.096 0.000 1.016 17 M CB 1.733 34.397 32.600 0.107 0.000 1.665 17 M HN 0.598 nan 8.290 nan 0.000 0.445 18 Q N 4.746 124.553 119.800 0.011 0.000 2.316 18 Q HA 0.458 4.799 4.340 0.000 0.000 0.264 18 Q C -1.696 174.224 176.000 -0.133 0.000 0.987 18 Q CA -0.801 54.980 55.803 -0.037 0.000 0.852 18 Q CB 1.456 30.152 28.738 -0.071 0.000 1.287 18 Q HN 0.689 nan 8.270 nan 0.000 0.448 19 I N 4.914 125.376 120.570 -0.180 0.000 2.339 19 I HA 0.226 4.397 4.170 0.000 0.000 0.290 19 I C -0.453 175.302 176.117 -0.604 0.000 0.994 19 I CA -0.814 60.177 61.300 -0.515 0.000 1.191 19 I CB 1.177 38.683 38.000 -0.823 0.000 1.343 19 I HN 0.637 nan 8.210 nan 0.000 0.458 20 L N 7.545 128.443 121.223 -0.541 0.000 2.260 20 L HA 0.415 4.755 4.340 0.000 0.000 0.289 20 L C -0.908 175.684 176.870 -0.465 0.000 1.057 20 L CA 0.034 54.634 54.840 -0.401 0.000 0.811 20 L CB 0.508 42.403 42.059 -0.274 0.000 1.184 20 L HN 0.409 nan 8.230 nan 0.000 0.429 21 W N 3.604 124.861 121.300 -0.072 0.000 2.213 21 W HA 0.261 4.921 4.660 0.000 0.000 0.356 21 W C 0.594 177.076 176.519 -0.061 0.000 1.273 21 W CA -0.190 57.142 57.345 -0.022 0.000 1.391 21 W CB 0.214 29.694 29.460 0.035 0.000 1.187 21 W HN 0.486 nan 8.180 nan 0.000 0.649 22 Y N 1.302 121.783 120.300 0.303 0.000 2.497 22 Y HA -0.211 4.339 4.550 0.000 0.000 0.292 22 Y C 1.990 177.973 175.900 0.139 0.000 1.137 22 Y CA 1.670 59.874 58.100 0.174 0.000 1.285 22 Y CB -0.340 38.206 38.460 0.143 0.000 0.991 22 Y HN 0.347 nan 8.280 nan 0.000 0.556 23 D N -1.483 119.075 120.400 0.263 0.000 2.340 23 D HA -0.078 4.562 4.640 0.000 0.000 0.220 23 D C 0.488 176.860 176.300 0.119 0.000 1.039 23 D CA 0.707 54.803 54.000 0.161 0.000 0.866 23 D CB -0.178 40.686 40.800 0.107 0.000 0.913 23 D HN 0.241 nan 8.370 nan 0.000 0.523 24 E N -1.055 119.214 120.200 0.116 0.000 4.129 24 E HA -0.172 4.178 4.350 0.000 0.000 0.354 24 E C -0.438 176.213 176.600 0.085 0.000 0.673 24 E CA 0.665 57.101 56.400 0.060 0.000 1.347 24 E CB -1.752 27.969 29.700 0.035 0.000 1.722 24 E HN 0.621 nan 8.360 nan 0.000 0.410 25 E N 1.009 121.305 120.200 0.159 0.000 2.392 25 E HA 0.296 4.646 4.350 0.000 0.000 0.259 25 E C 0.126 176.879 176.600 0.256 0.000 1.108 25 E CA 0.350 56.863 56.400 0.189 0.000 0.916 25 E CB 0.583 30.388 29.700 0.176 0.000 0.989 25 E HN 0.117 nan 8.360 nan 0.000 0.432 26 E N 0.463 120.766 120.200 0.172 0.000 2.222 26 E HA 0.365 4.715 4.350 0.000 0.000 0.267 26 E C -1.287 175.388 176.600 0.125 0.000 0.884 26 E CA -0.451 55.996 56.400 0.078 0.000 0.764 26 E CB 2.097 31.793 29.700 -0.007 0.000 1.169 26 E HN 0.216 nan 8.360 nan 0.000 0.413 27 S N 1.938 117.701 115.700 0.105 0.000 2.566 27 S HA 0.598 5.068 4.470 0.000 0.000 0.298 27 S C -0.859 173.656 174.600 -0.142 0.000 1.083 27 S CA -0.710 57.520 58.200 0.050 0.000 0.978 27 S CB 0.930 64.327 63.200 0.329 0.000 1.073 27 S HN 0.305 nan 8.310 nan 0.000 0.491 28 L N 2.276 123.274 121.223 -0.376 0.000 2.386 28 L HA 0.597 4.937 4.340 0.000 0.000 0.271 28 L C -1.759 174.746 176.870 -0.608 0.000 0.993 28 L CA -0.709 53.944 54.840 -0.312 0.000 0.819 28 L CB 1.437 43.379 42.059 -0.195 0.000 1.294 28 L HN 0.672 nan 8.230 nan 0.000 0.414 29 Y N 2.217 122.514 120.300 -0.006 0.000 2.329 29 Y HA 0.380 4.930 4.550 0.000 0.000 0.328 29 Y C -2.384 173.519 175.900 0.005 0.000 0.992 29 Y CA -2.535 55.572 58.100 0.013 0.000 1.151 29 Y CB 1.646 40.233 38.460 0.212 0.000 1.150 29 Y HN 0.351 nan 8.280 nan 0.000 0.450 30 P HA 0.032 nan 4.420 nan 0.000 0.267 30 P C 0.414 177.881 177.300 0.278 0.000 1.205 30 P CA 0.407 63.547 63.100 0.067 0.000 0.765 30 P CB 1.226 32.881 31.700 -0.074 0.000 0.828 31 A N 4.022 127.007 122.820 0.275 0.000 1.917 31 A HA -0.209 4.111 4.320 0.000 0.000 0.219 31 A C 2.159 179.921 177.584 0.296 0.000 1.182 31 A CA 2.214 54.483 52.037 0.387 0.000 0.633 31 A CB -1.613 17.635 19.000 0.413 0.000 0.819 31 A HN 0.464 nan 8.150 nan 0.000 0.448 32 V N -1.659 118.373 119.914 0.197 0.000 2.407 32 V HA -0.218 3.902 4.120 0.000 0.000 0.248 32 V C 2.022 178.196 176.094 0.133 0.000 1.055 32 V CA 2.368 64.725 62.300 0.094 0.000 1.049 32 V CB -0.513 31.356 31.823 0.076 0.000 0.662 32 V HN 0.818 nan 8.190 nan 0.000 0.455 33 W N 0.121 121.461 121.300 0.066 0.000 2.381 33 W HA -0.096 4.564 4.660 0.000 0.000 0.301 33 W C 2.039 178.664 176.519 0.177 0.000 1.205 33 W CA 1.889 59.315 57.345 0.136 0.000 1.285 33 W CB -0.191 29.380 29.460 0.185 0.000 1.133 33 W HN 0.229 nan 8.180 nan 0.000 0.521 34 L N 0.574 121.935 121.223 0.230 0.000 2.017 34 L HA -0.210 4.130 4.340 0.000 0.000 0.208 34 L C 2.674 179.630 176.870 0.144 0.000 1.073 34 L CA 1.793 56.631 54.840 -0.004 0.000 0.745 34 L CB -0.973 41.162 42.059 0.126 0.000 0.894 34 L HN -0.064 nan 8.230 nan 0.000 0.432 35 R N 0.621 121.101 120.500 -0.033 0.000 2.075 35 R HA -0.211 4.129 4.340 0.000 0.000 0.232 35 R C 1.878 178.042 176.300 -0.228 0.000 1.126 35 R CA 1.924 57.781 56.100 -0.405 0.000 0.963 35 R CB -0.667 29.012 30.300 -1.035 0.000 0.858 35 R HN 0.309 nan 8.270 nan 0.000 0.435 36 D N -0.452 119.844 120.400 -0.173 0.000 2.221 36 D HA -0.123 4.517 4.640 0.000 0.000 0.204 36 D C 0.426 176.665 176.300 -0.103 0.000 0.982 36 D CA 1.102 55.028 54.000 -0.123 0.000 0.857 36 D CB -0.105 40.649 40.800 -0.076 0.000 0.934 36 D HN 0.251 nan 8.370 nan 0.000 0.475 37 N N -0.197 118.415 118.700 -0.147 0.000 2.275 37 N HA 0.032 4.772 4.740 0.000 0.000 0.236 37 N C -0.542 174.976 175.510 0.013 0.000 1.154 37 N CA -0.190 52.809 53.050 -0.085 0.000 0.866 37 N CB -0.124 38.197 38.487 -0.278 0.000 1.093 37 N HN 0.172 nan 8.380 nan 0.000 0.515 38 C N 3.460 122.783 119.300 0.038 0.000 2.437 38 C HA 0.016 4.476 4.460 0.000 0.000 0.399 38 C C -0.821 174.038 174.990 -0.219 0.000 1.478 38 C CA -0.736 58.233 59.018 -0.082 0.000 1.538 38 C CB 0.211 27.973 27.740 0.037 0.000 2.506 38 C HN 0.353 nan 8.230 nan 0.000 0.603 39 P HA 0.123 nan 4.420 nan 0.000 0.257 39 P C 0.646 177.807 177.300 -0.232 0.000 1.281 39 P CA -0.005 62.781 63.100 -0.524 0.000 0.826 39 P CB -0.785 30.459 31.700 -0.761 0.000 1.237 40 C N -0.052 119.172 119.300 -0.127 0.000 2.639 40 C HA 0.352 4.812 4.460 0.000 0.000 0.360 40 C C 2.401 177.430 174.990 0.065 0.000 1.351 40 C CA 0.381 59.377 59.018 -0.036 0.000 2.408 40 C CB 0.009 27.741 27.740 -0.012 0.000 2.517 40 C HN 0.303 nan 8.230 nan 0.000 0.696 41 S N 0.089 115.825 115.700 0.060 0.000 2.442 41 S HA -0.148 4.322 4.470 0.000 0.000 0.236 41 S C 1.010 175.656 174.600 0.077 0.000 1.007 41 S CA 1.726 59.970 58.200 0.073 0.000 0.965 41 S CB -0.576 62.653 63.200 0.049 0.000 0.773 41 S HN 0.875 nan 8.310 nan 0.000 0.504 42 D N 1.106 121.563 120.400 0.095 0.000 2.149 42 D HA 0.038 4.678 4.640 0.000 0.000 0.201 42 D C 1.622 177.970 176.300 0.080 0.000 0.972 42 D CA 0.891 54.950 54.000 0.098 0.000 0.835 42 D CB -0.475 40.422 40.800 0.162 0.000 0.966 42 D HN 0.508 nan 8.370 nan 0.000 0.476 43 C N -1.020 118.342 119.300 0.104 0.000 2.735 43 C HA 0.185 4.645 4.460 0.000 0.000 0.271 43 C C 0.345 175.419 174.990 0.140 0.000 1.281 43 C CA -0.566 58.501 59.018 0.081 0.000 1.719 43 C CB -0.545 27.234 27.740 0.065 0.000 2.024 43 C HN 0.202 nan 8.230 nan 0.000 0.566 44 Y N 0.233 120.526 120.300 -0.013 0.000 2.362 44 Y HA 0.577 5.127 4.550 0.000 0.000 0.326 44 Y C -1.093 174.802 175.900 -0.007 0.000 1.083 44 Y CA -1.096 56.996 58.100 -0.014 0.000 1.073 44 Y CB 0.763 39.202 38.460 -0.036 0.000 1.211 44 Y HN -0.019 nan 8.280 nan 0.000 0.433 45 L N 6.311 127.308 121.223 -0.376 0.000 2.302 45 L HA 0.295 4.635 4.340 0.000 0.000 0.285 45 L C 0.782 177.451 176.870 -0.335 0.000 1.090 45 L CA 0.406 55.095 54.840 -0.251 0.000 0.866 45 L CB 0.235 42.181 42.059 -0.188 0.000 1.244 45 L HN 0.855 nan 8.230 nan 0.000 0.435 46 D N 0.656 121.006 120.400 -0.084 0.000 2.149 46 D HA -0.208 4.432 4.640 0.000 0.000 0.198 46 D C 1.953 178.248 176.300 -0.007 0.000 0.990 46 D CA 1.749 55.775 54.000 0.043 0.000 0.839 46 D CB 0.499 41.381 40.800 0.137 0.000 0.948 46 D HN 0.696 nan 8.370 nan 0.000 0.460 47 S N -0.504 115.181 115.700 -0.026 0.000 2.399 47 S HA -0.092 4.378 4.470 0.000 0.000 0.231 47 S C 2.021 176.604 174.600 -0.030 0.000 1.022 47 S CA 1.054 59.246 58.200 -0.014 0.000 0.983 47 S CB -0.318 62.875 63.200 -0.011 0.000 0.803 47 S HN 0.300 nan 8.310 nan 0.000 0.480 48 A N 0.813 123.585 122.820 -0.080 0.000 2.195 48 A HA 0.315 4.635 4.320 0.000 0.000 0.210 48 A C 0.697 178.221 177.584 -0.101 0.000 1.165 48 A CA -0.075 51.913 52.037 -0.082 0.000 0.806 48 A CB -0.201 18.738 19.000 -0.100 0.000 0.847 48 A HN 0.244 nan 8.150 nan 0.000 0.482 49 K N -1.059 119.246 120.400 -0.159 0.000 3.148 49 K HA -0.195 4.126 4.320 0.000 0.000 0.267 49 K C -0.076 176.371 176.600 -0.256 0.000 0.996 49 K CA 0.955 57.164 56.287 -0.129 0.000 0.737 49 K CB -2.529 30.039 32.500 0.113 0.000 1.308 49 K HN 1.016 nan 8.250 nan 0.000 0.470 50 A N 0.585 123.047 122.820 -0.595 0.000 2.498 50 A HA 0.675 4.995 4.320 0.000 0.000 0.298 50 A C -0.306 177.049 177.584 -0.381 0.000 1.075 50 A CA -0.834 51.014 52.037 -0.316 0.000 0.714 50 A CB 1.385 20.293 19.000 -0.153 0.000 1.299 50 A HN 0.306 nan 8.150 nan 0.000 0.407 51 R N 1.071 121.524 120.500 -0.079 0.000 2.316 51 R HA 0.260 4.600 4.340 0.000 0.000 0.314 51 R C 0.144 176.432 176.300 -0.021 0.000 1.069 51 R CA -0.053 56.059 56.100 0.021 0.000 0.959 51 R CB 0.415 30.770 30.300 0.091 0.000 0.987 51 R HN 0.772 nan 8.270 nan 0.000 0.446 52 K N 3.276 123.665 120.400 -0.018 0.000 2.262 52 K HA 0.005 4.326 4.320 0.000 0.000 0.200 52 K C 0.484 177.080 176.600 -0.006 0.000 1.049 52 K CA 0.057 56.334 56.287 -0.016 0.000 0.979 52 K CB 0.056 32.548 32.500 -0.014 0.000 0.773 52 K HN 0.374 nan 8.250 nan 0.000 0.474 53 L N 2.447 123.670 121.223 -0.000 0.000 2.578 53 L HA -0.018 4.322 4.340 0.000 0.000 0.279 53 L C -0.387 176.470 176.870 -0.022 0.000 1.227 53 L CA 0.623 55.448 54.840 -0.026 0.000 0.900 53 L CB 0.189 42.221 42.059 -0.044 0.000 1.144 53 L HN 0.001 nan 8.230 nan 0.000 0.496 54 L N 5.457 126.662 121.223 -0.031 0.000 2.379 54 L HA 0.231 4.571 4.340 0.000 0.000 0.269 54 L C 1.368 178.221 176.870 -0.027 0.000 1.084 54 L CA -0.903 53.924 54.840 -0.021 0.000 0.802 54 L CB 1.244 43.292 42.059 -0.018 0.000 1.175 54 L HN 0.499 nan 8.230 nan 0.000 0.448 55 V N 1.226 121.132 119.914 -0.014 0.000 2.324 55 V HA -0.279 3.841 4.120 0.000 0.000 0.250 55 V C 2.089 178.170 176.094 -0.022 0.000 1.060 55 V CA 1.939 64.231 62.300 -0.013 0.000 1.042 55 V CB -0.630 31.193 31.823 0.000 0.000 0.650 55 V HN 0.808 nan 8.190 nan 0.000 0.450 56 E N 0.537 120.725 120.200 -0.019 0.000 2.209 56 E HA -0.151 4.199 4.350 0.000 0.000 0.196 56 E C 2.075 178.656 176.600 -0.032 0.000 0.993 56 E CA 1.337 57.725 56.400 -0.020 0.000 0.819 56 E CB -0.453 29.239 29.700 -0.014 0.000 0.745 56 E HN 0.643 nan 8.360 nan 0.000 0.477 57 A N 0.051 122.842 122.820 -0.047 0.000 2.169 57 A HA 0.091 4.411 4.320 0.000 0.000 0.212 57 A C 0.740 178.265 177.584 -0.098 0.000 1.153 57 A CA -0.083 51.911 52.037 -0.072 0.000 0.756 57 A CB 0.061 19.006 19.000 -0.092 0.000 0.813 57 A HN 0.187 nan 8.150 nan 0.000 0.471 58 L N 1.056 122.227 121.223 -0.086 0.000 2.257 58 L HA 0.380 4.720 4.340 0.000 0.000 0.290 58 L C -0.659 176.166 176.870 -0.074 0.000 1.044 58 L CA -0.693 54.083 54.840 -0.106 0.000 0.810 58 L CB 0.892 42.899 42.059 -0.086 0.000 1.193 58 L HN 0.161 nan 8.230 nan 0.000 0.425 59 D N 3.401 123.752 120.400 -0.083 0.000 2.344 59 D HA 0.023 4.663 4.640 0.000 0.000 0.253 59 D C 1.223 177.508 176.300 -0.025 0.000 1.255 59 D CA 0.039 54.016 54.000 -0.038 0.000 0.894 59 D CB 1.138 41.926 40.800 -0.020 0.000 1.067 59 D HN 0.422 nan 8.370 nan 0.000 0.492 60 V N 1.835 121.743 119.914 -0.011 0.000 2.913 60 V HA -0.077 4.043 4.120 0.000 0.000 0.260 60 V C 0.838 176.937 176.094 0.008 0.000 1.098 60 V CA 1.263 63.561 62.300 -0.003 0.000 1.121 60 V CB -0.829 30.991 31.823 -0.005 0.000 0.714 60 V HN 0.430 nan 8.190 nan 0.000 0.487 61 N N 0.281 118.996 118.700 0.026 0.000 2.268 61 N HA 0.374 5.114 4.740 0.000 0.000 0.204 61 N C 0.356 175.978 175.510 0.187 0.000 1.124 61 N CA -0.143 52.940 53.050 0.055 0.000 0.838 61 N CB 0.341 38.857 38.487 0.048 0.000 0.994 61 N HN 0.564 nan 8.380 nan 0.000 0.489 62 I N 0.941 121.603 120.570 0.153 0.000 2.813 62 I HA 0.120 4.291 4.170 0.000 0.000 0.287 62 I C 0.589 176.901 176.117 0.325 0.000 1.196 62 I CA 0.128 61.541 61.300 0.190 0.000 1.421 62 I CB 0.446 38.478 38.000 0.054 0.000 1.365 62 I HN 0.073 nan 8.210 nan 0.000 0.591 63 G N 6.707 115.670 108.800 0.273 0.000 2.569 63 G HA2 0.552 4.512 3.960 0.000 0.000 0.300 63 G HA3 0.552 4.512 3.960 0.000 0.000 0.300 63 G C -0.936 174.142 174.900 0.297 0.000 1.269 63 G CA -0.863 44.339 45.100 0.170 0.000 0.959 63 G HN 0.595 nan 8.290 nan 0.000 0.478 64 I N 0.911 121.582 120.570 0.168 0.000 2.533 64 I HA 0.076 4.246 4.170 0.000 0.000 0.284 64 I C 1.592 177.692 176.117 -0.028 0.000 1.109 64 I CA 0.008 61.292 61.300 -0.026 0.000 1.412 64 I CB 1.594 39.525 38.000 -0.115 0.000 1.396 64 I HN 0.701 nan 8.210 nan 0.000 0.543 65 K N 4.714 125.088 120.400 -0.043 0.000 2.067 65 K HA 0.148 4.468 4.320 0.000 0.000 0.203 65 K C 0.685 177.262 176.600 -0.038 0.000 1.048 65 K CA 0.660 56.943 56.287 -0.007 0.000 0.954 65 K CB 0.273 32.796 32.500 0.039 0.000 0.737 65 K HN 0.827 nan 8.250 nan 0.000 0.444 66 G N 0.378 109.129 108.800 -0.081 0.000 2.696 66 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 66 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 66 G C -2.181 172.682 174.900 -0.063 0.000 1.398 66 G CA -0.686 44.385 45.100 -0.049 0.000 0.920 66 G HN 0.150 nan 8.290 nan 0.000 0.492 67 L N 1.737 122.959 121.223 -0.001 0.000 2.505 67 L HA 0.783 5.123 4.340 0.000 0.000 0.266 67 L C -0.832 176.114 176.870 0.127 0.000 0.954 67 L CA -1.008 53.864 54.840 0.052 0.000 0.852 67 L CB 1.788 43.873 42.059 0.043 0.000 1.282 67 L HN 0.716 nan 8.230 nan 0.000 0.403 68 I N 0.927 121.612 120.570 0.191 0.000 3.108 68 I HA 0.804 4.974 4.170 0.000 0.000 0.312 68 I C -1.365 174.994 176.117 0.404 0.000 1.095 68 I CA -0.767 60.643 61.300 0.182 0.000 1.000 68 I CB 2.339 40.339 38.000 -0.001 0.000 1.229 68 I HN 0.653 nan 8.210 nan 0.000 0.454 69 F N 0.793 120.862 119.950 0.197 0.000 2.713 69 F HA 0.796 5.323 4.527 0.000 0.000 0.311 69 F C -1.807 174.120 175.800 0.212 0.000 1.141 69 F CA -0.723 57.426 58.000 0.249 0.000 0.939 69 F CB 1.068 40.130 39.000 0.104 0.000 1.325 69 F HN 0.731 nan 8.300 nan 0.000 0.453 70 D N -0.431 120.211 120.400 0.402 0.000 2.801 70 D HA 0.419 5.059 4.640 0.000 0.000 0.277 70 D C 0.441 176.983 176.300 0.403 0.000 1.125 70 D CA -0.865 53.298 54.000 0.272 0.000 1.102 70 D CB 0.893 41.808 40.800 0.191 0.000 1.400 70 D HN 0.562 nan 8.370 nan 0.000 0.601 71 R N -1.038 119.641 120.500 0.298 0.000 2.193 71 R HA 0.009 4.349 4.340 0.000 0.000 0.229 71 R C 0.750 177.203 176.300 0.255 0.000 1.110 71 R CA 0.929 57.205 56.100 0.294 0.000 0.988 71 R CB 0.030 30.460 30.300 0.217 0.000 0.871 71 R HN 0.231 nan 8.270 nan 0.000 0.458 72 K N -0.397 120.133 120.400 0.216 0.000 2.440 72 K HA 0.236 4.556 4.320 0.000 0.000 0.207 72 K C -0.141 176.533 176.600 0.123 0.000 1.112 72 K CA 0.323 56.713 56.287 0.172 0.000 1.036 72 K CB 1.292 33.872 32.500 0.134 0.000 0.935 72 K HN 0.026 nan 8.250 nan 0.000 0.564 73 K N 0.166 120.627 120.400 0.101 0.000 2.575 73 K HA 0.445 4.765 4.320 0.000 0.000 0.279 73 K C -1.187 175.347 176.600 -0.111 0.000 0.969 73 K CA -0.752 55.476 56.287 -0.099 0.000 0.868 73 K CB 2.732 35.006 32.500 -0.378 0.000 1.457 73 K HN -0.303 nan 8.250 nan 0.000 0.426 74 V N 1.714 121.492 119.914 -0.227 0.000 2.628 74 V HA 0.480 4.601 4.120 0.000 0.000 0.306 74 V C -1.477 174.408 176.094 -0.347 0.000 1.045 74 V CA -0.781 61.471 62.300 -0.080 0.000 0.905 74 V CB 1.265 33.117 31.823 0.049 0.000 0.997 74 V HN 0.599 nan 8.190 nan 0.000 0.436 75 Y N 4.021 124.362 120.300 0.068 0.000 2.331 75 Y HA 0.693 5.244 4.550 0.000 0.000 0.334 75 Y C -0.117 175.770 175.900 -0.021 0.000 0.960 75 Y CA -0.585 57.515 58.100 0.001 0.000 1.130 75 Y CB 1.600 40.131 38.460 0.119 0.000 1.164 75 Y HN 0.388 nan 8.280 nan 0.000 0.458 76 I N 3.471 124.000 120.570 -0.068 0.000 2.465 76 I HA 0.376 4.546 4.170 0.000 0.000 0.291 76 I C -0.378 175.556 176.117 -0.305 0.000 1.014 76 I CA -0.772 60.383 61.300 -0.242 0.000 1.093 76 I CB 2.303 40.053 38.000 -0.418 0.000 1.267 76 I HN 0.625 nan 8.210 nan 0.000 0.431 77 T N 0.878 115.291 114.554 -0.236 0.000 2.867 77 T HA 0.527 4.877 4.350 0.000 0.000 0.282 77 T C -0.899 173.611 174.700 -0.316 0.000 1.000 77 T CA -0.605 61.406 62.100 -0.148 0.000 1.042 77 T CB 0.975 69.854 68.868 0.019 0.000 0.973 77 T HN 0.397 nan 8.240 nan 0.000 0.465 78 W N 1.676 123.068 121.300 0.153 0.000 2.578 78 W HA 0.427 5.088 4.660 0.000 0.000 0.353 78 W C -1.775 174.808 176.519 0.107 0.000 1.088 78 W CA -2.594 54.831 57.345 0.133 0.000 1.235 78 W CB 0.985 30.543 29.460 0.164 0.000 1.362 78 W HN 0.454 nan 8.180 nan 0.000 0.592 79 P HA -0.205 nan 4.420 nan 0.000 0.218 79 P C 0.849 178.257 177.300 0.180 0.000 1.148 79 P CA 1.784 65.011 63.100 0.212 0.000 0.822 79 P CB 0.134 31.943 31.700 0.183 0.000 0.784 80 D N -1.253 119.274 120.400 0.211 0.000 2.328 80 D HA -0.056 4.584 4.640 0.000 0.000 0.226 80 D C 0.428 176.841 176.300 0.187 0.000 1.066 80 D CA -0.003 54.095 54.000 0.165 0.000 0.861 80 D CB -0.726 40.151 40.800 0.129 0.000 0.912 80 D HN 0.159 nan 8.370 nan 0.000 0.521 81 E N -1.696 118.637 120.200 0.221 0.000 4.129 81 E HA -0.265 4.086 4.350 0.000 0.000 0.354 81 E C -0.249 176.502 176.600 0.252 0.000 0.673 81 E CA 0.454 56.969 56.400 0.192 0.000 1.347 81 E CB -2.084 27.687 29.700 0.118 0.000 1.722 81 E HN 0.584 nan 8.360 nan 0.000 0.410 82 H N -0.479 118.751 119.070 0.266 0.000 2.836 82 H HA 0.287 4.843 4.556 0.000 0.000 0.368 82 H C -0.712 174.894 175.328 0.463 0.000 1.164 82 H CA 0.818 57.060 56.048 0.323 0.000 1.425 82 H CB 0.446 30.376 29.762 0.280 0.000 1.414 82 H HN 0.173 nan 8.280 nan 0.000 0.614 83 Y N 1.924 122.137 120.300 -0.145 0.000 2.421 83 Y HA 0.448 4.999 4.550 0.000 0.000 0.339 83 Y C -1.475 174.394 175.900 -0.052 0.000 0.996 83 Y CA -0.670 57.392 58.100 -0.064 0.000 1.046 83 Y CB 1.481 39.868 38.460 -0.122 0.000 1.226 83 Y HN 0.652 nan 8.280 nan 0.000 0.445 84 S N 4.701 119.979 115.700 -0.704 0.000 2.548 84 S HA 0.560 5.030 4.470 0.000 0.000 0.286 84 S C -1.463 172.541 174.600 -0.993 0.000 1.098 84 S CA -1.070 56.714 58.200 -0.694 0.000 0.930 84 S CB 1.999 65.099 63.200 -0.165 0.000 1.070 84 S HN 0.650 nan 8.310 nan 0.000 0.480 85 E N 0.973 120.566 120.200 -1.012 0.000 2.210 85 E HA 0.531 4.881 4.350 0.000 0.000 0.266 85 E C -1.610 174.349 176.600 -1.069 0.000 0.883 85 E CA -0.455 55.434 56.400 -0.851 0.000 0.761 85 E CB 1.554 30.917 29.700 -0.562 0.000 1.156 85 E HN 0.421 nan 8.360 nan 0.000 0.412 86 F N 1.251 120.944 119.950 -0.428 0.000 2.529 86 F HA 0.274 4.801 4.527 0.000 0.000 0.320 86 F C 0.365 176.005 175.800 -0.267 0.000 1.118 86 F CA -0.905 56.859 58.000 -0.393 0.000 0.915 86 F CB 1.666 40.510 39.000 -0.260 0.000 1.161 86 F HN 0.195 nan 8.300 nan 0.000 0.445 87 Q N 1.466 121.240 119.800 -0.043 0.000 2.293 87 Q HA 0.464 4.805 4.340 0.000 0.000 0.251 87 Q C 0.922 177.054 176.000 0.220 0.000 0.930 87 Q CA -0.158 55.675 55.803 0.051 0.000 0.893 87 Q CB 1.797 30.560 28.738 0.042 0.000 1.215 87 Q HN 0.918 nan 8.270 nan 0.000 0.425 88 A N 3.023 125.972 122.820 0.214 0.000 1.892 88 A HA -0.282 4.038 4.320 0.000 0.000 0.218 88 A C 1.569 179.364 177.584 0.353 0.000 1.188 88 A CA 2.283 54.525 52.037 0.342 0.000 0.631 88 A CB -0.596 18.621 19.000 0.361 0.000 0.822 88 A HN 0.965 nan 8.150 nan 0.000 0.447 89 D N -1.850 118.694 120.400 0.240 0.000 2.144 89 D HA -0.236 4.405 4.640 0.000 0.000 0.199 89 D C 1.785 178.206 176.300 0.201 0.000 0.984 89 D CA 1.362 55.456 54.000 0.157 0.000 0.834 89 D CB -0.962 39.906 40.800 0.113 0.000 0.955 89 D HN 0.685 nan 8.370 nan 0.000 0.465 90 W N 1.115 122.460 121.300 0.075 0.000 2.335 90 W HA -0.057 4.603 4.660 0.000 0.000 0.311 90 W C 2.155 178.755 176.519 0.133 0.000 1.213 90 W CA 1.446 58.843 57.345 0.087 0.000 1.274 90 W CB -0.267 29.240 29.460 0.078 0.000 1.148 90 W HN -0.059 nan 8.180 nan 0.000 0.498 91 L N 0.550 122.067 121.223 0.490 0.000 2.027 91 L HA -0.221 4.119 4.340 0.000 0.000 0.206 91 L C 2.517 179.579 176.870 0.320 0.000 1.074 91 L CA 1.746 56.770 54.840 0.308 0.000 0.745 91 L CB -1.022 41.148 42.059 0.186 0.000 0.898 91 L HN -0.108 nan 8.230 nan 0.000 0.433 92 K N 0.856 121.418 120.400 0.269 0.000 2.032 92 K HA -0.247 4.073 4.320 0.000 0.000 0.209 92 K C 2.112 178.667 176.600 -0.074 0.000 1.048 92 K CA 1.669 57.937 56.287 -0.031 0.000 0.927 92 K CB -0.203 32.046 32.500 -0.419 0.000 0.712 92 K HN 0.009 nan 8.250 nan 0.000 0.441 93 K N 0.023 120.368 120.400 -0.091 0.000 2.152 93 K HA -0.111 4.209 4.320 0.000 0.000 0.206 93 K C 1.274 177.762 176.600 -0.187 0.000 1.048 93 K CA 1.378 57.577 56.287 -0.146 0.000 0.933 93 K CB 0.058 32.466 32.500 -0.153 0.000 0.721 93 K HN 0.101 nan 8.250 nan 0.000 0.447 94 R N -0.064 120.327 120.500 -0.183 0.000 2.427 94 R HA 0.093 4.433 4.340 0.000 0.000 0.262 94 R C 0.206 176.323 176.300 -0.305 0.000 0.943 94 R CA -0.416 55.512 56.100 -0.286 0.000 1.081 94 R CB -0.009 30.101 30.300 -0.317 0.000 1.166 94 R HN 0.158 nan 8.270 nan 0.000 0.534 95 C N 0.843 120.080 119.300 -0.106 0.000 2.502 95 C HA -0.077 4.383 4.460 0.000 0.000 0.404 95 C C 1.420 176.172 174.990 -0.397 0.000 1.409 95 C CA -0.061 58.850 59.018 -0.179 0.000 1.648 95 C CB -0.587 27.125 27.740 -0.048 0.000 2.571 95 C HN 0.551 nan 8.230 nan 0.000 0.601 96 F N 3.659 123.366 119.950 -0.406 0.000 2.811 96 F HA 0.094 4.621 4.527 0.000 0.000 0.301 96 F C 1.955 177.619 175.800 -0.226 0.000 1.151 96 F CA 0.599 58.397 58.000 -0.337 0.000 1.412 96 F CB -0.391 38.366 39.000 -0.405 0.000 1.113 96 F HN 0.746 nan 8.300 nan 0.000 0.579 97 S N -0.087 115.571 115.700 -0.069 0.000 2.563 97 S HA -0.052 4.418 4.470 0.000 0.000 0.284 97 S C 1.404 175.964 174.600 -0.067 0.000 1.331 97 S CA -0.656 57.509 58.200 -0.058 0.000 1.047 97 S CB 1.100 64.267 63.200 -0.055 0.000 0.859 97 S HN 0.189 nan 8.310 nan 0.000 0.514 98 K N 1.731 122.101 120.400 -0.050 0.000 2.063 98 K HA -0.162 4.158 4.320 0.000 0.000 0.208 98 K C 2.237 178.800 176.600 -0.062 0.000 1.048 98 K CA 1.950 58.207 56.287 -0.051 0.000 0.928 98 K CB -0.657 31.819 32.500 -0.040 0.000 0.713 98 K HN 0.808 nan 8.250 nan 0.000 0.442 99 Q N -0.797 118.967 119.800 -0.060 0.000 2.096 99 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 99 Q C 2.033 177.984 176.000 -0.082 0.000 0.982 99 Q CA 1.754 57.519 55.803 -0.065 0.000 0.850 99 Q CB -0.240 28.463 28.738 -0.059 0.000 0.901 99 Q HN 0.462 nan 8.270 nan 0.000 0.422 100 A N 1.020 123.781 122.820 -0.098 0.000 1.873 100 A HA -0.177 4.143 4.320 0.000 0.000 0.215 100 A C 1.986 179.487 177.584 -0.139 0.000 1.186 100 A CA 1.191 53.153 52.037 -0.125 0.000 0.616 100 A CB -0.399 18.515 19.000 -0.142 0.000 0.823 100 A HN 0.221 nan 8.150 nan 0.000 0.442 101 R N -0.483 119.929 120.500 -0.147 0.000 2.091 101 R HA -0.127 4.213 4.340 0.000 0.000 0.238 101 R C 2.452 178.698 176.300 -0.091 0.000 1.136 101 R CA 1.316 57.329 56.100 -0.145 0.000 0.959 101 R CB -0.482 29.734 30.300 -0.139 0.000 0.856 101 R HN 0.517 nan 8.270 nan 0.000 0.437 102 A N 1.368 124.144 122.820 -0.074 0.000 1.930 102 A HA -0.196 4.124 4.320 0.000 0.000 0.217 102 A C 2.072 179.621 177.584 -0.058 0.000 1.175 102 A CA 1.436 53.442 52.037 -0.053 0.000 0.627 102 A CB -0.336 18.634 19.000 -0.050 0.000 0.815 102 A HN 0.242 nan 8.150 nan 0.000 0.443 103 K N -0.804 119.550 120.400 -0.077 0.000 2.057 103 K HA -0.142 4.178 4.320 0.000 0.000 0.207 103 K C 1.874 178.416 176.600 -0.097 0.000 1.049 103 K CA 1.550 57.785 56.287 -0.087 0.000 0.931 103 K CB -0.269 32.173 32.500 -0.096 0.000 0.714 103 K HN 0.317 nan 8.250 nan 0.000 0.440 104 L N 1.465 122.627 121.223 -0.101 0.000 2.056 104 L HA -0.149 4.191 4.340 0.000 0.000 0.207 104 L C 2.199 179.023 176.870 -0.077 0.000 1.078 104 L CA 1.674 56.449 54.840 -0.108 0.000 0.749 104 L CB -0.588 41.397 42.059 -0.124 0.000 0.901 104 L HN 0.253 nan 8.230 nan 0.000 0.433 105 Q N -0.229 119.560 119.800 -0.019 0.000 2.135 105 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 105 Q C 2.360 178.415 176.000 0.092 0.000 0.981 105 Q CA 1.514 57.379 55.803 0.104 0.000 0.856 105 Q CB -0.331 28.477 28.738 0.116 0.000 0.902 105 Q HN 0.558 nan 8.270 nan 0.000 0.425 106 R N 0.582 121.077 120.500 -0.008 0.000 2.083 106 R HA -0.146 4.194 4.340 0.000 0.000 0.237 106 R C 2.152 178.333 176.300 -0.198 0.000 1.137 106 R CA 1.374 57.437 56.100 -0.062 0.000 0.951 106 R CB -0.151 30.099 30.300 -0.084 0.000 0.851 106 R HN 0.410 nan 8.270 nan 0.000 0.434 107 E N 0.452 120.516 120.200 -0.226 0.000 2.150 107 E HA -0.137 4.213 4.350 0.000 0.000 0.193 107 E C 2.012 178.394 176.600 -0.362 0.000 0.985 107 E CA 0.851 57.048 56.400 -0.339 0.000 0.814 107 E CB 0.026 29.592 29.700 -0.223 0.000 0.752 107 E HN 0.306 nan 8.360 nan 0.000 0.466 108 L N -0.852 120.203 121.223 -0.281 0.000 2.131 108 L HA -0.037 4.303 4.340 0.000 0.000 0.206 108 L C 1.401 178.033 176.870 -0.398 0.000 1.087 108 L CA 0.804 55.386 54.840 -0.430 0.000 0.767 108 L CB 0.068 41.697 42.059 -0.716 0.000 0.917 108 L HN 0.122 nan 8.230 nan 0.000 0.441 109 F N -2.300 117.710 119.950 0.100 0.000 2.706 109 F HA 0.280 4.807 4.527 0.000 0.000 0.313 109 F C 0.123 176.096 175.800 0.287 0.000 1.096 109 F CA -1.000 57.112 58.000 0.187 0.000 1.219 109 F CB 0.079 39.122 39.000 0.070 0.000 1.051 109 F HN -0.197 nan 8.300 nan 0.000 0.568 110 F N 0.632 120.640 119.950 0.096 0.000 2.891 110 F HA -0.207 4.320 4.527 0.000 0.000 0.272 110 F C -1.638 174.184 175.800 0.037 0.000 1.004 110 F CA -0.499 57.529 58.000 0.047 0.000 0.938 110 F CB -1.294 37.724 39.000 0.029 0.000 0.939 110 F HN -0.015 nan 8.300 nan 0.000 0.833 111 P HA -0.149 nan 4.420 nan 0.000 0.233 111 P C 0.487 177.827 177.300 0.066 0.000 1.167 111 P CA 0.770 63.925 63.100 0.092 0.000 0.770 111 P CB 0.163 31.894 31.700 0.052 0.000 0.837 112 E N 0.176 120.416 120.200 0.067 0.000 2.558 112 E HA -0.006 4.344 4.350 0.000 0.000 0.255 112 E C -1.037 175.600 176.600 0.063 0.000 0.968 112 E CA -0.065 56.361 56.400 0.043 0.000 0.939 112 E CB 0.070 29.796 29.700 0.045 0.000 0.921 112 E HN 0.067 nan 8.360 nan 0.000 0.477 113 C N 5.051 124.372 119.300 0.036 0.000 2.431 113 C HA 0.330 4.790 4.460 0.000 0.000 0.321 113 C C -0.889 174.134 174.990 0.055 0.000 1.202 113 C CA -0.480 58.592 59.018 0.090 0.000 1.398 113 C CB 1.174 28.991 27.740 0.128 0.000 2.047 113 C HN 0.809 nan 8.230 nan 0.000 0.465 114 Q N 4.846 124.740 119.800 0.158 0.000 2.425 114 Q HA 0.361 4.701 4.340 0.000 0.000 0.254 114 Q C -1.133 175.078 176.000 0.353 0.000 1.032 114 Q CA -0.434 55.473 55.803 0.173 0.000 0.798 114 Q CB 1.196 30.025 28.738 0.151 0.000 1.210 114 Q HN 0.666 nan 8.270 nan 0.000 0.491 115 Y N 2.902 123.257 120.300 0.091 0.000 2.397 115 Y HA 0.144 4.694 4.550 0.000 0.000 0.335 115 Y C 0.286 176.233 175.900 0.079 0.000 1.213 115 Y CA -0.949 57.146 58.100 -0.008 0.000 1.391 115 Y CB 0.401 38.843 38.460 -0.029 0.000 1.293 115 Y HN 0.522 nan 8.280 nan 0.000 0.557 116 W N 0.689 122.062 121.300 0.122 0.000 3.167 116 W HA 0.698 5.358 4.660 0.000 0.000 0.324 116 W C -0.730 175.793 176.519 0.008 0.000 1.230 116 W CA -1.351 56.017 57.345 0.039 0.000 1.184 116 W CB 1.050 30.497 29.460 -0.021 0.000 1.414 116 W HN 0.705 nan 8.180 nan 0.000 0.551 117 G N 0.312 109.331 108.800 0.365 0.000 3.122 117 G HA2 0.334 4.294 3.960 0.000 0.000 0.180 117 G HA3 0.334 4.294 3.960 0.000 0.000 0.180 117 G C 0.668 175.816 174.900 0.413 0.000 1.279 117 G CA 0.059 45.327 45.100 0.280 0.000 0.987 117 G HN 0.697 nan 8.290 nan 0.000 0.589 118 S N -0.063 115.815 115.700 0.296 0.000 2.493 118 S HA -0.135 4.335 4.470 0.000 0.000 0.243 118 S C 1.643 176.417 174.600 0.291 0.000 0.991 118 S CA 1.869 60.261 58.200 0.321 0.000 0.957 118 S CB -0.208 63.124 63.200 0.220 0.000 0.756 118 S HN 0.673 nan 8.310 nan 0.000 0.521 119 E N 1.362 121.688 120.200 0.210 0.000 2.511 119 E HA 0.020 4.371 4.350 0.000 0.000 0.196 119 E C 0.649 177.283 176.600 0.056 0.000 1.066 119 E CA -0.331 56.153 56.400 0.139 0.000 0.871 119 E CB -0.820 28.944 29.700 0.107 0.000 0.863 119 E HN 0.559 nan 8.360 nan 0.000 0.520 120 L N 2.858 124.066 121.223 -0.025 0.000 2.678 120 L HA -0.117 4.223 4.340 0.000 0.000 0.285 120 L C -0.216 176.380 176.870 -0.458 0.000 1.233 120 L CA 0.776 55.359 54.840 -0.427 0.000 0.920 120 L CB 0.305 41.711 42.059 -1.089 0.000 1.176 120 L HN -0.035 nan 8.230 nan 0.000 0.495 121 Q N 5.396 124.975 119.800 -0.369 0.000 2.430 121 Q HA 0.242 4.582 4.340 0.000 0.000 0.245 121 Q C -0.715 175.044 176.000 -0.401 0.000 1.021 121 Q CA -0.809 54.829 55.803 -0.274 0.000 0.867 121 Q CB 1.246 29.896 28.738 -0.147 0.000 1.210 121 Q HN 0.612 nan 8.270 nan 0.000 0.487 122 L N 5.941 126.875 121.223 -0.480 0.000 2.530 122 L HA 0.180 4.520 4.340 0.000 0.000 0.273 122 L C -2.272 174.419 176.870 -0.299 0.000 1.141 122 L CA -1.000 53.518 54.840 -0.538 0.000 0.905 122 L CB 0.106 41.857 42.059 -0.513 0.000 1.202 122 L HN 0.273 nan 8.230 nan 0.000 0.473 123 P HA 0.218 nan 4.420 nan 0.000 0.268 123 P C -1.214 176.031 177.300 -0.092 0.000 1.204 123 P CA -0.017 62.999 63.100 -0.139 0.000 0.768 123 P CB 0.639 32.277 31.700 -0.104 0.000 0.842 124 T N 3.514 118.036 114.554 -0.054 0.000 2.928 124 T HA 0.595 4.946 4.350 0.000 0.000 0.296 124 T C -0.435 174.265 174.700 -0.000 0.000 1.000 124 T CA -0.441 61.641 62.100 -0.030 0.000 0.989 124 T CB 0.578 69.424 68.868 -0.036 0.000 1.005 124 T HN 0.134 nan 8.240 nan 0.000 0.442 125 L N 1.547 122.774 121.223 0.007 0.000 2.327 125 L HA 0.603 4.943 4.340 0.000 0.000 0.258 125 L C -0.512 176.359 176.870 0.000 0.000 1.024 125 L CA -1.218 53.638 54.840 0.026 0.000 0.825 125 L CB 2.142 44.228 42.059 0.045 0.000 1.386 125 L HN 0.552 nan 8.230 nan 0.000 0.417 126 D N -0.555 119.850 120.400 0.009 0.000 2.308 126 D HA 0.094 4.734 4.640 0.000 0.000 0.251 126 D C 0.583 176.854 176.300 -0.048 0.000 1.127 126 D CA -0.053 53.942 54.000 -0.009 0.000 0.876 126 D CB 0.922 41.709 40.800 -0.020 0.000 1.176 126 D HN 0.340 nan 8.370 nan 0.000 0.446 127 F N 3.234 123.078 119.950 -0.178 0.000 2.069 127 F HA -0.166 4.361 4.527 0.000 0.000 0.298 127 F C 1.951 177.612 175.800 -0.232 0.000 1.113 127 F CA 1.496 59.347 58.000 -0.247 0.000 1.214 127 F CB 0.145 39.010 39.000 -0.225 0.000 0.978 127 F HN 0.455 nan 8.300 nan 0.000 0.474 128 E N 0.289 120.461 120.200 -0.046 0.000 2.150 128 E HA -0.180 4.171 4.350 0.000 0.000 0.193 128 E C 1.913 178.373 176.600 -0.234 0.000 0.985 128 E CA 1.266 57.570 56.400 -0.159 0.000 0.814 128 E CB -0.547 29.136 29.700 -0.028 0.000 0.752 128 E HN 0.503 nan 8.360 nan 0.000 0.466 129 D N 0.328 120.624 120.400 -0.173 0.000 2.117 129 D HA -0.113 4.527 4.640 0.000 0.000 0.197 129 D C 2.076 178.286 176.300 -0.149 0.000 0.987 129 D CA 0.621 54.523 54.000 -0.162 0.000 0.829 129 D CB -0.154 40.412 40.800 -0.390 0.000 0.961 129 D HN 0.004 nan 8.370 nan 0.000 0.460 130 V N 0.876 120.660 119.914 -0.216 0.000 2.427 130 V HA -0.184 3.936 4.120 0.000 0.000 0.248 130 V C 2.543 178.478 176.094 -0.266 0.000 1.051 130 V CA 1.022 63.196 62.300 -0.211 0.000 1.048 130 V CB -0.308 31.223 31.823 -0.486 0.000 0.666 130 V HN 0.215 nan 8.190 nan 0.000 0.456 131 L N -0.374 120.595 121.223 -0.425 0.000 2.093 131 L HA -0.146 4.195 4.340 0.000 0.000 0.208 131 L C 2.858 179.561 176.870 -0.279 0.000 1.085 131 L CA 1.698 56.314 54.840 -0.374 0.000 0.755 131 L CB -0.547 41.231 42.059 -0.468 0.000 0.904 131 L HN 0.245 nan 8.230 nan 0.000 0.435 132 R N -1.024 119.257 120.500 -0.365 0.000 2.112 132 R HA 0.011 4.351 4.340 0.000 0.000 0.216 132 R C -0.137 175.838 176.300 -0.542 0.000 1.080 132 R CA 0.398 56.169 56.100 -0.548 0.000 0.996 132 R CB -0.222 29.564 30.300 -0.857 0.000 0.902 132 R HN 0.291 nan 8.270 nan 0.000 0.449 133 Y N 0.892 121.177 120.300 -0.026 0.000 2.341 133 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 133 Y C 0.700 176.670 175.900 0.116 0.000 0.965 133 Y CA -1.594 56.542 58.100 0.060 0.000 1.108 133 Y CB 1.879 40.415 38.460 0.127 0.000 1.180 133 Y HN 0.066 nan 8.280 nan 0.000 0.458 134 D N 1.755 122.299 120.400 0.240 0.000 2.149 134 D HA -0.151 4.489 4.640 0.000 0.000 0.198 134 D C 1.347 177.782 176.300 0.226 0.000 0.990 134 D CA 1.491 55.603 54.000 0.187 0.000 0.839 134 D CB 0.175 41.042 40.800 0.112 0.000 0.948 134 D HN 0.716 nan 8.370 nan 0.000 0.460 135 E N -0.152 120.182 120.200 0.223 0.000 2.085 135 E HA -0.155 4.195 4.350 0.000 0.000 0.194 135 E C 2.073 178.751 176.600 0.131 0.000 0.994 135 E CA 0.939 57.433 56.400 0.157 0.000 0.801 135 E CB -0.220 29.505 29.700 0.043 0.000 0.743 135 E HN 0.540 nan 8.360 nan 0.000 0.453 136 H N -0.433 118.743 119.070 0.175 0.000 2.363 136 H HA 0.107 4.664 4.556 0.000 0.000 0.301 136 H C 2.083 177.526 175.328 0.192 0.000 1.074 136 H CA 1.149 57.286 56.048 0.148 0.000 1.354 136 H CB -0.066 29.772 29.762 0.126 0.000 1.397 136 H HN 0.234 nan 8.280 nan 0.000 0.516 137 A N 1.122 124.142 122.820 0.334 0.000 1.933 137 A HA -0.226 4.094 4.320 0.000 0.000 0.218 137 A C 2.224 180.022 177.584 0.356 0.000 1.175 137 A CA 1.377 53.650 52.037 0.394 0.000 0.628 137 A CB -0.886 18.301 19.000 0.312 0.000 0.814 137 A HN 0.452 nan 8.150 nan 0.000 0.444 138 Y N 0.827 121.212 120.300 0.142 0.000 2.114 138 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 138 Y C 2.273 178.213 175.900 0.066 0.000 1.143 138 Y CA 2.348 60.489 58.100 0.068 0.000 1.135 138 Y CB -0.434 38.057 38.460 0.052 0.000 0.980 138 Y HN 0.250 nan 8.280 nan 0.000 0.499 139 K N -0.011 120.351 120.400 -0.064 0.000 2.103 139 K HA -0.234 4.086 4.320 0.000 0.000 0.207 139 K C 1.940 178.526 176.600 -0.022 0.000 1.048 139 K CA 1.843 58.037 56.287 -0.155 0.000 0.930 139 K CB -1.123 31.339 32.500 -0.063 0.000 0.716 139 K HN 0.552 nan 8.250 nan 0.000 0.444 140 W N 0.959 122.204 121.300 -0.093 0.000 2.332 140 W HA -0.167 4.494 4.660 0.000 0.000 0.321 140 W C 1.416 177.883 176.519 -0.087 0.000 1.219 140 W CA 1.805 59.109 57.345 -0.068 0.000 1.277 140 W CB -0.691 28.745 29.460 -0.040 0.000 1.161 140 W HN 0.074 nan 8.180 nan 0.000 0.476 141 L N 0.349 121.371 121.223 -0.336 0.000 2.156 141 L HA -0.157 4.183 4.340 0.000 0.000 0.208 141 L C 2.788 179.466 176.870 -0.320 0.000 1.095 141 L CA 1.493 56.001 54.840 -0.553 0.000 0.770 141 L CB -1.259 40.477 42.059 -0.538 0.000 0.914 141 L HN 0.076 nan 8.230 nan 0.000 0.439 142 S N -0.575 114.937 115.700 -0.314 0.000 2.368 142 S HA -0.173 4.297 4.470 0.000 0.000 0.225 142 S C 1.981 176.501 174.600 -0.134 0.000 1.030 142 S CA 2.028 60.062 58.200 -0.276 0.000 0.999 142 S CB -0.135 62.776 63.200 -0.481 0.000 0.844 142 S HN 0.414 nan 8.310 nan 0.000 0.459 143 T N 2.662 117.146 114.554 -0.117 0.000 2.857 143 T HA 0.012 4.362 4.350 0.000 0.000 0.266 143 T C 1.675 176.379 174.700 0.007 0.000 1.048 143 T CA 1.160 63.237 62.100 -0.037 0.000 1.139 143 T CB -0.463 68.394 68.868 -0.018 0.000 0.874 143 T HN 0.313 nan 8.240 nan 0.000 0.455 144 L N 1.701 122.910 121.223 -0.024 0.000 2.013 144 L HA -0.083 4.257 4.340 0.000 0.000 0.212 144 L C 2.245 179.216 176.870 0.169 0.000 1.073 144 L CA 1.942 56.799 54.840 0.029 0.000 0.753 144 L CB -0.635 41.328 42.059 -0.161 0.000 0.890 144 L HN 0.014 nan 8.230 nan 0.000 0.432 145 K N -0.015 120.468 120.400 0.139 0.000 2.026 145 K HA -0.210 4.110 4.320 0.000 0.000 0.208 145 K C 2.300 178.951 176.600 0.084 0.000 1.048 145 K CA 1.993 58.346 56.287 0.110 0.000 0.929 145 K CB -0.335 32.151 32.500 -0.023 0.000 0.713 145 K HN 0.390 nan 8.250 nan 0.000 0.439 146 K N -0.549 119.900 120.400 0.083 0.000 2.044 146 K HA -0.021 4.299 4.320 0.000 0.000 0.204 146 K C 1.711 178.405 176.600 0.156 0.000 1.049 146 K CA 1.342 57.692 56.287 0.105 0.000 0.945 146 K CB 0.147 32.693 32.500 0.076 0.000 0.724 146 K HN 0.032 nan 8.250 nan 0.000 0.440 147 V N -0.661 119.344 119.914 0.152 0.000 2.725 147 V HA 0.103 4.223 4.120 0.000 0.000 0.247 147 V C 1.461 177.757 176.094 0.337 0.000 1.058 147 V CA 1.207 63.641 62.300 0.224 0.000 1.080 147 V CB 0.370 32.238 31.823 0.074 0.000 0.713 147 V HN 0.719 nan 8.190 nan 0.000 0.465 148 G N 0.362 109.310 108.800 0.247 0.000 2.194 148 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 148 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 148 G C -0.055 175.008 174.900 0.272 0.000 0.987 148 G CA 0.224 45.492 45.100 0.279 0.000 0.635 148 G HN 0.500 nan 8.290 nan 0.000 0.520 149 I N -0.038 120.634 120.570 0.169 0.000 2.787 149 I HA 0.614 4.784 4.170 0.000 0.000 0.294 149 I C -1.304 174.839 176.117 0.044 0.000 1.365 149 I CA -1.051 60.324 61.300 0.125 0.000 1.029 149 I CB 2.145 40.154 38.000 0.015 0.000 1.313 149 I HN 0.020 nan 8.210 nan 0.000 0.431 150 V N 6.646 126.629 119.914 0.114 0.000 2.709 150 V HA 0.548 4.668 4.120 0.000 0.000 0.308 150 V C -0.430 175.721 176.094 0.095 0.000 1.062 150 V CA -0.694 61.668 62.300 0.104 0.000 0.901 150 V CB 2.037 34.020 31.823 0.267 0.000 1.003 150 V HN 0.751 nan 8.190 nan 0.000 0.425 151 R N 3.904 124.408 120.500 0.007 0.000 2.368 151 R HA 0.722 5.062 4.340 0.000 0.000 0.302 151 R C -1.519 174.784 176.300 0.005 0.000 1.002 151 R CA -0.543 55.561 56.100 0.006 0.000 0.929 151 R CB 0.962 31.229 30.300 -0.055 0.000 1.073 151 R HN 0.715 nan 8.270 nan 0.000 0.464 152 L N 4.277 125.505 121.223 0.008 0.000 2.313 152 L HA 0.417 4.757 4.340 0.000 0.000 0.283 152 L C 0.154 177.031 176.870 0.011 0.000 1.013 152 L CA -0.816 54.016 54.840 -0.013 0.000 0.816 152 L CB 1.955 43.991 42.059 -0.039 0.000 1.236 152 L HN 0.829 nan 8.230 nan 0.000 0.419 153 T N -1.839 112.720 114.554 0.009 0.000 2.952 153 T HA 0.621 4.971 4.350 0.000 0.000 0.286 153 T C 0.897 175.594 174.700 -0.006 0.000 1.024 153 T CA 0.014 62.113 62.100 -0.003 0.000 1.029 153 T CB 1.812 70.681 68.868 0.001 0.000 1.094 153 T HN 0.901 nan 8.240 nan 0.000 0.515 154 G N -0.071 108.705 108.800 -0.039 0.000 2.160 154 G HA2 0.069 4.029 3.960 0.000 0.000 0.251 154 G HA3 0.069 4.029 3.960 0.000 0.000 0.251 154 G C 0.398 175.216 174.900 -0.137 0.000 1.008 154 G CA 0.170 45.239 45.100 -0.051 0.000 0.724 154 G HN 1.389 nan 8.290 nan 0.000 0.514 155 A N -0.130 122.474 122.820 -0.360 0.000 2.310 155 A HA 0.816 5.136 4.320 0.000 0.000 0.260 155 A C 1.325 178.677 177.584 -0.387 0.000 1.112 155 A CA 0.926 52.479 52.037 -0.806 0.000 0.804 155 A CB 0.216 18.320 19.000 -1.493 0.000 1.081 155 A HN 2.005 nan 8.150 nan 0.000 0.499 156 S N -0.601 114.879 115.700 -0.367 0.000 2.640 156 S HA 0.317 4.787 4.470 0.000 0.000 0.262 156 S C 0.041 174.625 174.600 -0.027 0.000 1.232 156 S CA 0.223 58.334 58.200 -0.148 0.000 0.988 156 S CB 0.533 63.663 63.200 -0.116 0.000 1.034 156 S HN 0.748 nan 8.310 nan 0.000 0.569 157 D N -0.851 119.533 120.400 -0.027 0.000 2.615 157 D HA 0.297 4.937 4.640 0.000 0.000 0.236 157 D C -0.421 175.842 176.300 -0.061 0.000 1.233 157 D CA -0.487 53.484 54.000 -0.047 0.000 0.829 157 D CB -0.120 40.641 40.800 -0.066 0.000 1.024 157 D HN 0.138 nan 8.370 nan 0.000 0.490 158 K N 0.843 121.242 120.400 -0.001 0.000 2.328 158 K HA 0.515 4.835 4.320 0.000 0.000 0.246 158 K C -2.732 173.885 176.600 0.029 0.000 0.955 158 K CA -2.334 53.946 56.287 -0.012 0.000 0.817 158 K CB 1.330 33.822 32.500 -0.012 0.000 1.208 158 K HN -0.067 nan 8.250 nan 0.000 0.432 159 P HA 0.110 nan 4.420 nan 0.000 0.270 159 P C 0.592 177.898 177.300 0.010 0.000 1.227 159 P CA 0.543 63.647 63.100 0.007 0.000 0.788 159 P CB 0.420 32.132 31.700 0.021 0.000 0.926 160 G N 0.067 108.868 108.800 0.002 0.000 2.195 160 G HA2 -0.194 3.767 3.960 0.000 0.000 0.224 160 G HA3 -0.194 3.767 3.960 0.000 0.000 0.224 160 G C 0.993 175.874 174.900 -0.033 0.000 0.990 160 G CA -0.159 44.933 45.100 -0.013 0.000 0.639 160 G HN 0.487 nan 8.290 nan 0.000 0.514 161 E N 0.477 120.614 120.200 -0.106 0.000 2.076 161 E HA -0.008 4.342 4.350 0.000 0.000 0.190 161 E C 2.975 179.553 176.600 -0.036 0.000 0.979 161 E CA 1.604 57.896 56.400 -0.181 0.000 0.807 161 E CB -0.609 28.602 29.700 -0.814 0.000 0.761 161 E HN 0.992 nan 8.360 nan 0.000 0.454 162 V N -0.221 119.640 119.914 -0.088 0.000 2.469 162 V HA -0.188 3.932 4.120 0.000 0.000 0.251 162 V C 2.425 178.506 176.094 -0.020 0.000 1.064 162 V CA 2.185 64.456 62.300 -0.048 0.000 1.066 162 V CB -0.737 31.016 31.823 -0.116 0.000 0.667 162 V HN 0.097 nan 8.190 nan 0.000 0.461 163 S N 0.252 115.941 115.700 -0.019 0.000 2.382 163 S HA -0.213 4.258 4.470 0.000 0.000 0.228 163 S C 2.043 176.649 174.600 0.009 0.000 1.027 163 S CA 2.007 60.207 58.200 -0.000 0.000 0.991 163 S CB -0.363 62.835 63.200 -0.003 0.000 0.823 163 S HN 0.767 nan 8.310 nan 0.000 0.469 164 K N 0.502 120.911 120.400 0.014 0.000 2.057 164 K HA 0.029 4.349 4.320 0.000 0.000 0.207 164 K C 2.038 178.605 176.600 -0.056 0.000 1.049 164 K CA 1.333 57.612 56.287 -0.013 0.000 0.931 164 K CB -0.291 32.215 32.500 0.010 0.000 0.714 164 K HN 0.357 nan 8.250 nan 0.000 0.440 165 L N 0.026 121.221 121.223 -0.045 0.000 2.093 165 L HA -0.102 4.238 4.340 0.000 0.000 0.208 165 L C 2.523 179.446 176.870 0.087 0.000 1.085 165 L CA 1.231 56.052 54.840 -0.032 0.000 0.755 165 L CB -0.749 41.300 42.059 -0.017 0.000 0.904 165 L HN 0.353 nan 8.230 nan 0.000 0.435 166 G N -0.350 108.480 108.800 0.050 0.000 2.418 166 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 166 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 166 G C 1.823 176.750 174.900 0.046 0.000 1.158 166 G CA 1.021 46.148 45.100 0.045 0.000 0.771 166 G HN 0.179 nan 8.290 nan 0.000 0.545 167 K N 0.278 120.704 120.400 0.043 0.000 2.097 167 K HA -0.027 4.293 4.320 0.000 0.000 0.206 167 K C 2.655 179.273 176.600 0.030 0.000 1.049 167 K CA 1.562 57.875 56.287 0.043 0.000 0.933 167 K CB -0.361 32.154 32.500 0.025 0.000 0.717 167 K HN 0.373 nan 8.250 nan 0.000 0.442 168 R N 0.092 120.608 120.500 0.026 0.000 2.096 168 R HA 0.111 4.451 4.340 0.000 0.000 0.235 168 R C 2.319 178.660 176.300 0.068 0.000 1.127 168 R CA 2.164 58.293 56.100 0.049 0.000 0.968 168 R CB -0.385 29.951 30.300 0.060 0.000 0.861 168 R HN 0.456 nan 8.270 nan 0.000 0.440 169 M N -2.322 117.306 119.600 0.047 0.000 2.081 169 M HA 0.127 4.607 4.480 0.000 0.000 0.261 169 M C 1.531 177.759 176.300 -0.119 0.000 1.075 169 M CA 1.940 57.196 55.300 -0.074 0.000 1.133 169 M CB 0.084 32.596 32.600 -0.146 0.000 1.330 169 M HN 0.451 nan 8.290 nan 0.000 0.414 170 G N -1.056 107.679 108.800 -0.109 0.000 4.426 170 G HA2 0.084 4.044 3.960 0.000 0.000 0.182 170 G HA3 0.084 4.044 3.960 0.000 0.000 0.182 170 G C -0.564 174.390 174.900 0.089 0.000 1.373 170 G CA -0.127 44.924 45.100 -0.082 0.000 0.879 170 G HN 0.436 nan 8.290 nan 0.000 0.294 171 F N 0.171 120.139 119.950 0.029 0.000 2.693 171 F HA 0.815 5.342 4.527 0.000 0.000 0.309 171 F C -0.651 175.184 175.800 0.058 0.000 1.129 171 F CA -1.561 56.465 58.000 0.043 0.000 0.948 171 F CB 0.690 39.719 39.000 0.049 0.000 1.315 171 F HN 0.230 nan 8.300 nan 0.000 0.447 172 L N 1.209 122.611 121.223 0.298 0.000 2.468 172 L HA 0.339 4.679 4.340 0.000 0.000 0.254 172 L C -1.021 176.066 176.870 0.362 0.000 1.171 172 L CA -0.985 53.998 54.840 0.239 0.000 0.809 172 L CB 0.731 42.895 42.059 0.175 0.000 1.155 172 L HN 0.754 nan 8.230 nan 0.000 0.473 173 Y N 1.675 122.079 120.300 0.175 0.000 2.491 173 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 173 Y C -0.341 175.641 175.900 0.136 0.000 0.969 173 Y CA -0.926 57.274 58.100 0.167 0.000 1.241 173 Y CB 1.076 39.621 38.460 0.141 0.000 1.105 173 Y HN 0.332 nan 8.280 nan 0.000 0.503 174 L N 7.117 128.234 121.223 -0.175 0.000 2.410 174 L HA 0.380 4.720 4.340 0.000 0.000 0.273 174 L C 0.135 176.770 176.870 -0.393 0.000 1.152 174 L CA 0.607 55.252 54.840 -0.325 0.000 0.855 174 L CB 0.382 42.122 42.059 -0.531 0.000 1.129 174 L HN 0.786 nan 8.230 nan 0.000 0.463 175 T N 0.699 115.135 114.554 -0.196 0.000 2.831 175 T HA 0.413 4.763 4.350 0.000 0.000 0.287 175 T C 0.882 175.475 174.700 -0.178 0.000 1.070 175 T CA -0.443 61.551 62.100 -0.176 0.000 1.010 175 T CB 0.341 69.374 68.868 0.275 0.000 1.264 175 T HN 0.299 nan 8.240 nan 0.000 0.532 176 F N -0.495 119.444 119.950 -0.020 0.000 2.408 176 F HA 0.129 4.656 4.527 0.000 0.000 0.300 176 F C 1.528 177.244 175.800 -0.140 0.000 1.090 176 F CA 0.738 58.661 58.000 -0.128 0.000 1.427 176 F CB -0.775 37.906 39.000 -0.531 0.000 1.070 176 F HN 0.541 nan 8.300 nan 0.000 0.549 177 Y N 0.004 120.494 120.300 0.316 0.000 2.490 177 Y HA 0.389 4.939 4.550 0.000 0.000 0.281 177 Y C 1.399 177.545 175.900 0.410 0.000 1.174 177 Y CA 0.244 58.535 58.100 0.318 0.000 1.295 177 Y CB -0.332 38.187 38.460 0.099 0.000 1.062 177 Y HN 0.031 nan 8.280 nan 0.000 0.522 178 G N -1.124 107.885 108.800 0.349 0.000 2.462 178 G HA2 -0.206 3.754 3.960 0.000 0.000 0.685 178 G HA3 -0.206 3.754 3.960 0.000 0.000 0.685 178 G C -0.214 174.702 174.900 0.027 0.000 1.295 178 G CA -0.419 44.784 45.100 0.173 0.000 0.941 178 G HN 0.278 nan 8.290 nan 0.000 0.554 179 H N 0.097 119.174 119.070 0.012 0.000 2.357 179 H HA 0.239 4.795 4.556 0.000 0.000 0.301 179 H C 2.016 177.366 175.328 0.037 0.000 1.082 179 H CA 2.528 58.587 56.048 0.017 0.000 1.342 179 H CB 0.060 29.826 29.762 0.007 0.000 1.389 179 H HN 0.877 nan 8.280 nan 0.000 0.511 180 T N -2.289 112.355 114.554 0.150 0.000 2.887 180 T HA 0.433 4.783 4.350 0.000 0.000 0.292 180 T C -1.396 173.339 174.700 0.058 0.000 1.087 180 T CA -1.115 60.911 62.100 -0.124 0.000 1.009 180 T CB 2.247 71.034 68.868 -0.135 0.000 1.203 180 T HN 0.422 nan 8.240 nan 0.000 0.518 181 W N -0.421 120.942 121.300 0.105 0.000 3.107 181 W HA 0.560 5.220 4.660 0.000 0.000 0.331 181 W C -1.344 175.243 176.519 0.113 0.000 1.204 181 W CA -1.147 56.286 57.345 0.146 0.000 1.184 181 W CB 1.175 30.776 29.460 0.235 0.000 1.421 181 W HN 0.465 nan 8.180 nan 0.000 0.544 182 Q N 2.065 122.065 119.800 0.333 0.000 2.372 182 Q HA 0.333 4.673 4.340 0.000 0.000 0.259 182 Q C -0.216 175.866 176.000 0.136 0.000 0.993 182 Q CA -0.845 55.084 55.803 0.209 0.000 0.854 182 Q CB 2.434 31.205 28.738 0.055 0.000 1.231 182 Q HN 0.353 nan 8.270 nan 0.000 0.462 183 V N 4.199 124.329 119.914 0.360 0.000 2.356 183 V HA 0.210 4.330 4.120 0.000 0.000 0.258 183 V C 0.082 176.319 176.094 0.238 0.000 1.065 183 V CA -0.008 62.532 62.300 0.400 0.000 0.935 183 V CB -0.192 31.901 31.823 0.450 0.000 1.061 183 V HN 0.652 nan 8.190 nan 0.000 0.484 184 Q N 2.010 121.893 119.800 0.137 0.000 2.482 184 Q HA 0.360 4.700 4.340 0.000 0.000 0.286 184 Q C -1.250 174.829 176.000 0.131 0.000 1.007 184 Q CA -1.047 54.810 55.803 0.089 0.000 0.801 184 Q CB 2.175 30.856 28.738 -0.095 0.000 1.455 184 Q HN 0.610 nan 8.270 nan 0.000 0.398 185 D N 1.415 121.905 120.400 0.150 0.000 2.401 185 D HA 0.106 4.746 4.640 0.000 0.000 0.254 185 D C -1.125 175.205 176.300 0.050 0.000 1.192 185 D CA 0.584 54.647 54.000 0.104 0.000 0.885 185 D CB 0.535 41.375 40.800 0.067 0.000 1.147 185 D HN 0.208 nan 8.370 nan 0.000 0.478 186 K N 3.836 124.275 120.400 0.065 0.000 2.378 186 K HA 0.355 4.675 4.320 0.000 0.000 0.252 186 K C -0.383 176.245 176.600 0.046 0.000 0.931 186 K CA -1.138 55.172 56.287 0.039 0.000 0.794 186 K CB 1.848 34.370 32.500 0.038 0.000 1.181 186 K HN 0.334 nan 8.250 nan 0.000 0.425 187 I N 3.029 123.615 120.570 0.026 0.000 2.710 187 I HA -0.090 4.080 4.170 0.000 0.000 0.286 187 I C 0.359 176.498 176.117 0.036 0.000 1.181 187 I CA 0.600 61.914 61.300 0.023 0.000 1.430 187 I CB -0.323 37.684 38.000 0.012 0.000 1.367 187 I HN 0.762 nan 8.210 nan 0.000 0.577 188 D N 2.921 123.341 120.400 0.033 0.000 2.708 188 D HA -0.182 4.458 4.640 0.000 0.000 0.236 188 D C 0.463 176.806 176.300 0.071 0.000 1.146 188 D CA 0.885 54.909 54.000 0.039 0.000 0.662 188 D CB -0.969 39.849 40.800 0.029 0.000 1.059 188 D HN 0.762 nan 8.370 nan 0.000 0.428 189 A N 1.291 124.165 122.820 0.090 0.000 2.584 189 A HA 0.078 4.398 4.320 0.000 0.000 0.239 189 A C 1.412 179.085 177.584 0.148 0.000 1.043 189 A CA 0.699 52.830 52.037 0.156 0.000 0.756 189 A CB 0.220 19.308 19.000 0.146 0.000 0.963 189 A HN 0.401 nan 8.150 nan 0.000 0.511 190 N N 1.613 120.456 118.700 0.239 0.000 2.322 190 N HA 0.017 4.758 4.740 0.000 0.000 0.194 190 N C -0.189 175.429 175.510 0.181 0.000 1.126 190 N CA 0.166 53.346 53.050 0.217 0.000 0.845 190 N CB 0.133 38.797 38.487 0.296 0.000 0.976 190 N HN 0.579 nan 8.380 nan 0.000 0.475 191 N N -0.523 118.197 118.700 0.034 0.000 2.431 191 N HA 0.067 4.807 4.740 0.000 0.000 0.275 191 N C 0.122 175.498 175.510 -0.224 0.000 1.091 191 N CA -0.366 52.566 53.050 -0.198 0.000 0.922 191 N CB 1.987 40.122 38.487 -0.586 0.000 1.666 191 N HN -0.208 nan 8.380 nan 0.000 0.484 192 V N 2.270 122.063 119.914 -0.202 0.000 2.546 192 V HA -0.230 3.890 4.120 0.000 0.000 0.254 192 V C 2.438 178.428 176.094 -0.173 0.000 1.076 192 V CA 2.404 64.610 62.300 -0.157 0.000 1.087 192 V CB -0.888 30.842 31.823 -0.156 0.000 0.674 192 V HN 0.783 nan 8.190 nan 0.000 0.470 193 A N -0.994 121.635 122.820 -0.319 0.000 1.940 193 A HA -0.193 4.127 4.320 0.000 0.000 0.219 193 A C 1.543 179.143 177.584 0.027 0.000 1.176 193 A CA 1.502 53.389 52.037 -0.249 0.000 0.631 193 A CB -0.575 18.123 19.000 -0.502 0.000 0.814 193 A HN 0.592 nan 8.150 nan 0.000 0.446 194 Y N 1.248 121.542 120.300 -0.009 0.000 2.955 194 Y HA 0.339 4.889 4.550 0.000 0.000 0.386 194 Y C 1.086 177.001 175.900 0.026 0.000 1.069 194 Y CA -0.357 57.765 58.100 0.036 0.000 1.764 194 Y CB -1.068 37.419 38.460 0.045 0.000 1.646 194 Y HN 0.389 nan 8.280 nan 0.000 0.486 195 T N -5.276 109.364 114.554 0.143 0.000 2.804 195 T HA 0.296 4.646 4.350 0.000 0.000 0.290 195 T C 0.901 175.583 174.700 -0.031 0.000 1.099 195 T CA -0.269 61.852 62.100 0.035 0.000 1.011 195 T CB 1.651 70.510 68.868 -0.015 0.000 1.291 195 T HN 0.070 nan 8.240 nan 0.000 0.523 196 T N -1.947 112.464 114.554 -0.237 0.000 3.144 196 T HA 0.389 4.739 4.350 0.000 0.000 0.249 196 T C 1.069 175.549 174.700 -0.367 0.000 1.089 196 T CA 0.079 61.775 62.100 -0.674 0.000 0.989 196 T CB -0.812 67.489 68.868 -0.945 0.000 0.992 196 T HN 0.991 nan 8.240 nan 0.000 0.540 197 G N 1.049 109.758 108.800 -0.151 0.000 2.634 197 G HA2 0.359 4.319 3.960 0.000 0.000 0.255 197 G HA3 0.359 4.319 3.960 0.000 0.000 0.255 197 G C -0.434 174.449 174.900 -0.029 0.000 1.205 197 G CA -0.944 44.103 45.100 -0.089 0.000 0.884 197 G HN 0.582 nan 8.290 nan 0.000 0.549 198 K N -0.020 120.360 120.400 -0.032 0.000 2.401 198 K HA 0.198 4.518 4.320 0.000 0.000 0.278 198 K C -0.389 176.186 176.600 -0.042 0.000 1.018 198 K CA -0.091 56.179 56.287 -0.027 0.000 0.981 198 K CB 0.192 32.665 32.500 -0.045 0.000 0.933 198 K HN 0.267 nan 8.250 nan 0.000 0.477 199 L N 4.574 125.775 121.223 -0.037 0.000 2.280 199 L HA 0.215 4.555 4.340 0.000 0.000 0.287 199 L C 0.353 177.186 176.870 -0.061 0.000 1.023 199 L CA -0.827 53.981 54.840 -0.053 0.000 0.819 199 L CB 1.596 43.650 42.059 -0.009 0.000 1.212 199 L HN 0.822 nan 8.230 nan 0.000 0.420 200 S N 1.787 117.452 115.700 -0.059 0.000 2.617 200 S HA 0.388 4.858 4.470 0.000 0.000 0.259 200 S C -0.008 174.600 174.600 0.013 0.000 1.301 200 S CA -0.635 57.514 58.200 -0.085 0.000 0.984 200 S CB 0.389 63.590 63.200 0.003 0.000 0.954 200 S HN 0.217 nan 8.310 nan 0.000 0.572 201 F N 2.939 122.925 119.950 0.059 0.000 2.612 201 F HA 0.182 4.709 4.527 0.000 0.000 0.389 201 F C 1.381 177.230 175.800 0.082 0.000 1.055 201 F CA 0.695 58.702 58.000 0.013 0.000 1.232 201 F CB -0.332 38.661 39.000 -0.010 0.000 1.044 201 F HN 0.681 nan 8.300 nan 0.000 0.560 202 H N -0.270 118.832 119.070 0.054 0.000 3.016 202 H HA 0.506 5.062 4.556 0.000 0.000 0.362 202 H C -0.899 174.427 175.328 -0.004 0.000 1.233 202 H CA -1.034 54.983 56.048 -0.052 0.000 1.124 202 H CB 1.140 30.776 29.762 -0.211 0.000 1.850 202 H HN 0.440 nan 8.280 nan 0.000 0.549 203 T N -0.437 114.202 114.554 0.141 0.000 2.907 203 T HA 0.252 4.602 4.350 0.000 0.000 0.284 203 T C -0.242 174.650 174.700 0.319 0.000 1.004 203 T CA -0.777 61.467 62.100 0.240 0.000 1.063 203 T CB 1.118 70.111 68.868 0.207 0.000 0.992 203 T HN 0.440 nan 8.240 nan 0.000 0.483 204 D N 0.851 121.500 120.400 0.415 0.000 2.308 204 D HA 0.230 4.870 4.640 0.000 0.000 0.251 204 D C -0.112 176.285 176.300 0.163 0.000 1.127 204 D CA 0.366 54.554 54.000 0.312 0.000 0.876 204 D CB -0.068 40.967 40.800 0.392 0.000 1.176 204 D HN 0.796 nan 8.370 nan 0.000 0.446 205 Y N 0.265 120.540 120.300 -0.042 0.000 3.892 205 Y HA -0.192 4.359 4.550 0.000 0.000 0.231 205 Y C -1.376 174.454 175.900 -0.118 0.000 1.266 205 Y CA -0.415 57.634 58.100 -0.085 0.000 1.856 205 Y CB -0.548 37.827 38.460 -0.142 0.000 1.578 205 Y HN 0.518 nan 8.280 nan 0.000 0.669 206 P HA -0.141 nan 4.420 nan 0.000 0.228 206 P C 1.216 178.453 177.300 -0.105 0.000 1.151 206 P CA 1.654 64.552 63.100 -0.336 0.000 0.770 206 P CB 0.002 31.116 31.700 -0.976 0.000 0.786 207 A N -0.371 122.515 122.820 0.110 0.000 2.178 207 A HA -0.036 4.285 4.320 0.000 0.000 0.218 207 A C 1.329 178.990 177.584 0.128 0.000 1.157 207 A CA 0.689 52.860 52.037 0.223 0.000 0.689 207 A CB -0.974 18.214 19.000 0.314 0.000 0.787 207 A HN 0.211 nan 8.150 nan 0.000 0.465 208 L N -1.666 119.616 121.223 0.099 0.000 2.343 208 L HA 0.341 4.681 4.340 0.000 0.000 0.275 208 L C 1.062 177.984 176.870 0.087 0.000 1.056 208 L CA -0.676 54.174 54.840 0.016 0.000 0.804 208 L CB 0.942 42.935 42.059 -0.111 0.000 1.203 208 L HN 0.314 nan 8.230 nan 0.000 0.440 209 H N -0.977 118.197 119.070 0.175 0.000 2.491 209 H HA -0.098 4.458 4.556 0.000 0.000 0.290 209 H C 0.124 175.644 175.328 0.320 0.000 1.050 209 H CA 1.077 57.233 56.048 0.181 0.000 1.309 209 H CB 0.053 29.862 29.762 0.079 0.000 1.392 209 H HN 0.410 nan 8.280 nan 0.000 0.554 210 H N 0.489 119.708 119.070 0.247 0.000 2.539 210 H HA 0.269 4.825 4.556 0.000 0.000 0.247 210 H C -2.660 172.768 175.328 0.167 0.000 1.363 210 H CA -3.107 53.069 56.048 0.213 0.000 1.371 210 H CB 0.179 30.087 29.762 0.243 0.000 1.438 210 H HN 0.012 nan 8.280 nan 0.000 0.523 211 P HA 0.081 nan 4.420 nan 0.000 0.269 211 P C -2.646 174.597 177.300 -0.095 0.000 1.215 211 P CA -1.236 61.839 63.100 -0.042 0.000 0.780 211 P CB 0.160 31.842 31.700 -0.031 0.000 0.898 212 P HA -0.063 nan 4.420 nan 0.000 0.261 212 P C 1.157 178.195 177.300 -0.436 0.000 1.173 212 P CA 0.794 63.546 63.100 -0.579 0.000 0.760 212 P CB 0.216 31.458 31.700 -0.763 0.000 0.783 213 G N 2.602 110.941 108.800 -0.769 0.000 2.394 213 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 213 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 213 G C 0.062 174.316 174.900 -1.077 0.000 1.165 213 G CA 0.482 44.818 45.100 -1.273 0.000 0.784 213 G HN 0.465 nan 8.290 nan 0.000 0.535 214 V N -0.119 119.248 119.914 -0.912 0.000 2.656 214 V HA 0.454 4.574 4.120 0.000 0.000 0.307 214 V C -0.707 175.129 176.094 -0.429 0.000 1.051 214 V CA -0.801 61.031 62.300 -0.781 0.000 0.893 214 V CB 1.985 33.201 31.823 -1.011 0.000 0.999 214 V HN 0.337 nan 8.190 nan 0.000 0.426 215 Q N 2.873 122.351 119.800 -0.537 0.000 2.312 215 Q HA 0.750 5.090 4.340 0.000 0.000 0.263 215 Q C -1.944 173.782 176.000 -0.457 0.000 0.995 215 Q CA -0.749 54.782 55.803 -0.453 0.000 0.853 215 Q CB 1.910 30.142 28.738 -0.844 0.000 1.300 215 Q HN 0.635 nan 8.270 nan 0.000 0.448 216 L N 3.730 124.791 121.223 -0.271 0.000 2.333 216 L HA 0.538 4.878 4.340 0.000 0.000 0.280 216 L C -1.221 175.552 176.870 -0.163 0.000 1.004 216 L CA -0.541 54.205 54.840 -0.157 0.000 0.820 216 L CB 1.687 43.683 42.059 -0.105 0.000 1.247 216 L HN 0.490 nan 8.230 nan 0.000 0.416 217 L N 3.392 124.611 121.223 -0.006 0.000 2.439 217 L HA 0.457 4.797 4.340 0.000 0.000 0.270 217 L C -1.016 175.908 176.870 0.090 0.000 0.972 217 L CA -0.183 54.672 54.840 0.025 0.000 0.836 217 L CB 1.314 43.483 42.059 0.183 0.000 1.255 217 L HN 0.681 nan 8.230 nan 0.000 0.404 218 H N 4.643 123.653 119.070 -0.099 0.000 2.505 218 H HA 0.326 4.883 4.556 0.000 0.000 0.338 218 H C -1.024 174.227 175.328 -0.128 0.000 1.057 218 H CA -0.755 55.220 56.048 -0.121 0.000 1.202 218 H CB 1.610 31.261 29.762 -0.184 0.000 1.466 218 H HN 0.777 nan 8.280 nan 0.000 0.499 219 C N 7.712 126.863 119.300 -0.248 0.000 2.349 219 C HA 0.242 4.702 4.460 0.000 0.000 0.348 219 C C 1.466 176.104 174.990 -0.587 0.000 1.223 219 C CA -0.440 58.382 59.018 -0.326 0.000 1.746 219 C CB -1.970 25.694 27.740 -0.127 0.000 2.360 219 C HN 0.905 nan 8.230 nan 0.000 0.533 220 I N 3.143 123.328 120.570 -0.642 0.000 2.429 220 I HA 0.155 4.325 4.170 0.000 0.000 0.247 220 I C 1.059 177.018 176.117 -0.263 0.000 1.099 220 I CA 0.809 61.780 61.300 -0.548 0.000 1.422 220 I CB -0.065 37.495 38.000 -0.734 0.000 1.112 220 I HN 0.583 nan 8.210 nan 0.000 0.430 221 K N 0.691 120.983 120.400 -0.180 0.000 2.468 221 K HA 0.381 4.701 4.320 0.000 0.000 0.252 221 K C -1.182 175.362 176.600 -0.094 0.000 0.932 221 K CA -0.548 55.688 56.287 -0.085 0.000 0.794 221 K CB 2.082 34.577 32.500 -0.008 0.000 1.241 221 K HN -0.218 nan 8.250 nan 0.000 0.428 222 Q N 1.152 120.896 119.800 -0.092 0.000 2.387 222 Q HA 0.406 4.746 4.340 0.000 0.000 0.273 222 Q C -1.356 174.583 176.000 -0.103 0.000 1.089 222 Q CA -0.436 55.297 55.803 -0.117 0.000 0.824 222 Q CB 2.338 31.015 28.738 -0.100 0.000 1.367 222 Q HN 0.554 nan 8.270 nan 0.000 0.443 223 T N 0.767 115.236 114.554 -0.141 0.000 2.902 223 T HA 0.417 4.767 4.350 0.000 0.000 0.283 223 T C 0.678 175.343 174.700 -0.059 0.000 1.009 223 T CA -0.119 61.928 62.100 -0.087 0.000 1.051 223 T CB 0.746 69.562 68.868 -0.087 0.000 0.999 223 T HN 0.567 nan 8.240 nan 0.000 0.474 224 V N 2.015 121.916 119.914 -0.023 0.000 3.461 224 V HA 0.142 4.262 4.120 0.000 0.000 0.267 224 V C 2.006 178.101 176.094 0.003 0.000 1.186 224 V CA 1.505 63.796 62.300 -0.014 0.000 1.154 224 V CB -1.330 30.488 31.823 -0.008 0.000 0.802 224 V HN 0.997 nan 8.190 nan 0.000 0.474 225 T N -2.953 111.618 114.554 0.029 0.000 3.100 225 T HA 0.589 4.939 4.350 0.000 0.000 0.253 225 T C 0.958 175.701 174.700 0.071 0.000 1.118 225 T CA 0.772 62.906 62.100 0.057 0.000 1.058 225 T CB 0.274 69.195 68.868 0.090 0.000 0.953 225 T HN 1.261 nan 8.240 nan 0.000 0.515 226 G N -0.397 108.436 108.800 0.055 0.000 2.441 226 G HA2 0.417 4.377 3.960 0.000 0.000 0.222 226 G HA3 0.417 4.377 3.960 0.000 0.000 0.222 226 G C 0.388 175.282 174.900 -0.010 0.000 1.254 226 G CA 0.056 45.186 45.100 0.051 0.000 0.959 226 G HN 1.171 nan 8.290 nan 0.000 0.474 227 G N -0.211 108.597 108.800 0.013 0.000 2.160 227 G HA2 -0.133 3.827 3.960 0.000 0.000 0.251 227 G HA3 -0.133 3.827 3.960 0.000 0.000 0.251 227 G C 0.027 174.847 174.900 -0.133 0.000 1.008 227 G CA 1.066 46.112 45.100 -0.090 0.000 0.724 227 G HN 1.029 nan 8.290 nan 0.000 0.514 228 D N 0.464 120.789 120.400 -0.124 0.000 2.378 228 D HA 0.470 5.110 4.640 0.000 0.000 0.238 228 D C 0.798 176.943 176.300 -0.257 0.000 1.180 228 D CA 0.739 54.623 54.000 -0.195 0.000 0.895 228 D CB 0.658 41.356 40.800 -0.170 0.000 1.192 228 D HN 0.184 nan 8.370 nan 0.000 0.438 229 S N 0.608 116.029 115.700 -0.465 0.000 2.578 229 S HA 0.423 4.893 4.470 0.000 0.000 0.283 229 S C -0.265 174.053 174.600 -0.471 0.000 1.195 229 S CA -0.849 56.997 58.200 -0.589 0.000 1.050 229 S CB 1.050 63.519 63.200 -1.219 0.000 1.012 229 S HN 0.331 nan 8.310 nan 0.000 0.511 230 E N 1.521 121.613 120.200 -0.180 0.000 2.314 230 E HA 0.634 4.985 4.350 0.000 0.000 0.272 230 E C -0.870 175.974 176.600 0.406 0.000 0.884 230 E CA -0.697 55.754 56.400 0.085 0.000 0.753 230 E CB 2.175 31.842 29.700 -0.055 0.000 1.213 230 E HN 0.647 nan 8.360 nan 0.000 0.432 231 I N -1.475 119.465 120.570 0.618 0.000 2.994 231 I HA 0.811 4.981 4.170 0.000 0.000 0.306 231 I C -1.321 175.065 176.117 0.447 0.000 1.195 231 I CA -1.112 60.526 61.300 0.563 0.000 1.001 231 I CB 2.216 40.489 38.000 0.455 0.000 1.244 231 I HN 0.368 nan 8.210 nan 0.000 0.437 232 V N 1.975 121.930 119.914 0.068 0.000 3.012 232 V HA 0.396 4.516 4.120 0.000 0.000 0.307 232 V C -1.596 174.205 176.094 -0.487 0.000 1.166 232 V CA -0.306 61.843 62.300 -0.252 0.000 0.974 232 V CB 2.269 33.645 31.823 -0.745 0.000 1.040 232 V HN 0.926 nan 8.190 nan 0.000 0.428 233 D N 3.699 123.492 120.400 -1.011 0.000 2.402 233 D HA 0.320 4.961 4.640 0.000 0.000 0.235 233 D C 1.214 177.134 176.300 -0.633 0.000 1.226 233 D CA 0.749 54.076 54.000 -1.121 0.000 0.918 233 D CB 1.281 41.008 40.800 -1.787 0.000 1.043 233 D HN 0.724 nan 8.370 nan 0.000 0.506 234 G N 3.017 111.562 108.800 -0.425 0.000 2.442 234 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 234 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 234 G C 1.236 176.138 174.900 0.003 0.000 1.141 234 G CA 0.377 45.374 45.100 -0.172 0.000 0.763 234 G HN 0.464 nan 8.290 nan 0.000 0.554 235 F N 1.222 120.985 119.950 -0.311 0.000 2.146 235 F HA -0.016 4.511 4.527 0.000 0.000 0.298 235 F C 2.423 177.830 175.800 -0.656 0.000 1.096 235 F CA 0.685 58.448 58.000 -0.396 0.000 1.275 235 F CB -1.145 37.606 39.000 -0.414 0.000 1.008 235 F HN 0.156 nan 8.300 nan 0.000 0.480 236 N N 0.781 119.046 118.700 -0.724 0.000 2.084 236 N HA -0.142 4.598 4.740 0.000 0.000 0.190 236 N C 1.891 177.258 175.510 -0.238 0.000 1.030 236 N CA 1.225 53.917 53.050 -0.597 0.000 0.849 236 N CB -0.377 37.775 38.487 -0.559 0.000 1.012 236 N HN 0.036 nan 8.380 nan 0.000 0.423 237 V N -0.077 119.723 119.914 -0.191 0.000 2.343 237 V HA -0.276 3.844 4.120 0.000 0.000 0.247 237 V C 2.516 178.675 176.094 0.108 0.000 1.051 237 V CA 1.491 63.766 62.300 -0.043 0.000 1.036 237 V CB -0.675 31.101 31.823 -0.079 0.000 0.654 237 V HN 0.468 nan 8.190 nan 0.000 0.451 238 C N -0.858 118.536 119.300 0.157 0.000 2.440 238 C HA -0.166 4.294 4.460 0.000 0.000 0.278 238 C C 2.805 177.838 174.990 0.072 0.000 1.295 238 C CA 1.214 60.358 59.018 0.209 0.000 1.738 238 C CB -0.921 26.958 27.740 0.233 0.000 1.987 238 C HN 0.637 nan 8.230 nan 0.000 0.492 239 Q N 0.968 120.767 119.800 -0.002 0.000 2.061 239 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 239 Q C 2.138 178.096 176.000 -0.071 0.000 0.984 239 Q CA 1.676 57.446 55.803 -0.054 0.000 0.846 239 Q CB -0.007 28.753 28.738 0.037 0.000 0.902 239 Q HN 0.643 nan 8.270 nan 0.000 0.421 240 K N -0.001 120.384 120.400 -0.026 0.000 2.057 240 K HA -0.153 4.168 4.320 0.000 0.000 0.206 240 K C 2.087 178.680 176.600 -0.012 0.000 1.050 240 K CA 1.051 57.328 56.287 -0.016 0.000 0.935 240 K CB -0.192 32.307 32.500 -0.002 0.000 0.715 240 K HN 0.145 nan 8.250 nan 0.000 0.439 241 L N 2.060 123.303 121.223 0.033 0.000 2.046 241 L HA -0.185 4.155 4.340 0.000 0.000 0.208 241 L C 2.245 179.104 176.870 -0.019 0.000 1.077 241 L CA 1.795 56.674 54.840 0.065 0.000 0.747 241 L CB -0.283 41.878 42.059 0.171 0.000 0.896 241 L HN 0.034 nan 8.230 nan 0.000 0.432 242 K N -0.498 119.773 120.400 -0.216 0.000 2.097 242 K HA -0.265 4.056 4.320 0.000 0.000 0.206 242 K C 2.311 178.758 176.600 -0.254 0.000 1.049 242 K CA 1.808 57.783 56.287 -0.518 0.000 0.933 242 K CB -0.110 31.720 32.500 -1.117 0.000 0.717 242 K HN 0.338 nan 8.250 nan 0.000 0.442 243 K N 0.041 120.338 120.400 -0.171 0.000 2.031 243 K HA -0.093 4.227 4.320 0.000 0.000 0.205 243 K C 1.662 178.227 176.600 -0.059 0.000 1.049 243 K CA 1.547 57.773 56.287 -0.103 0.000 0.939 243 K CB 0.050 32.505 32.500 -0.075 0.000 0.717 243 K HN 0.120 nan 8.250 nan 0.000 0.438 244 N N 0.614 119.292 118.700 -0.037 0.000 2.250 244 N HA -0.097 4.643 4.740 0.000 0.000 0.181 244 N C 0.103 175.610 175.510 -0.004 0.000 1.017 244 N CA 0.806 53.849 53.050 -0.013 0.000 0.866 244 N CB 0.057 38.546 38.487 0.003 0.000 0.985 244 N HN 0.123 nan 8.380 nan 0.000 0.429 245 N N -0.119 118.582 118.700 0.002 0.000 2.707 245 N HA 0.189 4.929 4.740 0.000 0.000 0.249 245 N C -2.346 173.186 175.510 0.037 0.000 1.299 245 N CA -1.409 51.652 53.050 0.018 0.000 0.769 245 N CB 1.414 39.917 38.487 0.028 0.000 1.236 245 N HN -0.103 nan 8.380 nan 0.000 0.524 246 P HA -0.097 nan 4.420 nan 0.000 0.219 246 P C 1.373 178.728 177.300 0.091 0.000 1.150 246 P CA 1.324 64.450 63.100 0.044 0.000 0.814 246 P CB 0.352 32.050 31.700 -0.002 0.000 0.787 247 Q N 0.610 120.441 119.800 0.051 0.000 2.050 247 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 247 Q C 2.410 178.428 176.000 0.029 0.000 0.980 247 Q CA 2.376 58.202 55.803 0.038 0.000 0.840 247 Q CB -1.819 26.933 28.738 0.024 0.000 0.898 247 Q HN 0.338 nan 8.270 nan 0.000 0.424 248 A N -0.574 122.261 122.820 0.025 0.000 1.898 248 A HA 0.055 4.375 4.320 0.000 0.000 0.216 248 A C 2.121 179.679 177.584 -0.043 0.000 1.181 248 A CA 1.534 53.561 52.037 -0.017 0.000 0.620 248 A CB -0.598 18.393 19.000 -0.015 0.000 0.819 248 A HN 0.758 nan 8.150 nan 0.000 0.442 249 F N 0.800 120.676 119.950 -0.124 0.000 2.126 249 F HA -0.251 4.276 4.527 0.000 0.000 0.299 249 F C 2.461 178.180 175.800 -0.135 0.000 1.096 249 F CA 2.360 60.265 58.000 -0.159 0.000 1.255 249 F CB -0.238 38.687 39.000 -0.124 0.000 0.997 249 F HN 0.361 nan 8.300 nan 0.000 0.479 250 Q N 1.031 120.837 119.800 0.010 0.000 2.050 250 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 250 Q C 2.014 177.936 176.000 -0.130 0.000 0.980 250 Q CA 2.405 58.176 55.803 -0.054 0.000 0.840 250 Q CB -0.780 27.979 28.738 0.036 0.000 0.898 250 Q HN 0.615 nan 8.270 nan 0.000 0.424 251 I N -0.050 120.469 120.570 -0.085 0.000 2.127 251 I HA -0.291 3.879 4.170 0.000 0.000 0.241 251 I C 2.145 178.210 176.117 -0.086 0.000 1.075 251 I CA 1.239 62.512 61.300 -0.045 0.000 1.334 251 I CB -0.283 37.723 38.000 0.009 0.000 1.040 251 I HN 0.229 nan 8.210 nan 0.000 0.405 252 L N 0.142 121.236 121.223 -0.214 0.000 2.217 252 L HA -0.116 4.224 4.340 0.000 0.000 0.211 252 L C 2.419 179.085 176.870 -0.340 0.000 1.107 252 L CA 1.238 55.922 54.840 -0.259 0.000 0.783 252 L CB -0.500 41.284 42.059 -0.459 0.000 0.919 252 L HN 0.353 nan 8.230 nan 0.000 0.442 253 S N -2.149 113.262 115.700 -0.481 0.000 2.593 253 S HA -0.001 4.470 4.470 0.000 0.000 0.217 253 S C 1.536 175.936 174.600 -0.334 0.000 0.966 253 S CA 0.353 58.260 58.200 -0.489 0.000 0.914 253 S CB 0.091 62.839 63.200 -0.752 0.000 0.776 253 S HN 0.440 nan 8.310 nan 0.000 0.523 254 S N -0.554 114.992 115.700 -0.257 0.000 2.687 254 S HA 0.243 4.713 4.470 0.000 0.000 0.247 254 S C 0.203 174.679 174.600 -0.206 0.000 1.050 254 S CA -0.390 57.684 58.200 -0.210 0.000 1.063 254 S CB 0.085 63.215 63.200 -0.118 0.000 1.039 254 S HN 0.262 nan 8.310 nan 0.000 0.580 255 T N 3.407 117.864 114.554 -0.162 0.000 2.749 255 T HA 0.536 4.886 4.350 0.000 0.000 0.287 255 T C -0.898 173.732 174.700 -0.116 0.000 0.970 255 T CA -0.290 61.773 62.100 -0.061 0.000 0.980 255 T CB 0.200 69.118 68.868 0.084 0.000 0.924 255 T HN 0.188 nan 8.240 nan 0.000 0.456 256 F N 2.850 122.824 119.950 0.039 0.000 2.504 256 F HA 0.326 4.853 4.527 0.000 0.000 0.369 256 F C 0.478 176.320 175.800 0.070 0.000 1.082 256 F CA -0.360 57.681 58.000 0.068 0.000 1.216 256 F CB 0.529 39.555 39.000 0.045 0.000 1.108 256 F HN 0.184 nan 8.300 nan 0.000 0.554 257 V N 3.623 123.680 119.914 0.238 0.000 2.459 257 V HA 0.256 4.376 4.120 0.000 0.000 0.295 257 V C -0.537 175.560 176.094 0.005 0.000 1.029 257 V CA -0.999 61.304 62.300 0.004 0.000 0.874 257 V CB 1.813 33.558 31.823 -0.129 0.000 0.985 257 V HN 0.515 nan 8.190 nan 0.000 0.438 258 D N 3.373 123.697 120.400 -0.127 0.000 2.256 258 D HA 0.586 5.227 4.640 0.000 0.000 0.250 258 D C -0.797 175.307 176.300 -0.327 0.000 1.093 258 D CA 0.418 54.378 54.000 -0.068 0.000 0.882 258 D CB 0.909 41.709 40.800 -0.002 0.000 1.185 258 D HN 0.307 nan 8.370 nan 0.000 0.437 259 F N 0.339 120.328 119.950 0.066 0.000 2.561 259 F HA 0.602 5.129 4.527 0.000 0.000 0.321 259 F C 0.564 176.399 175.800 0.057 0.000 1.065 259 F CA -0.752 57.288 58.000 0.067 0.000 0.934 259 F CB 2.464 41.528 39.000 0.106 0.000 1.215 259 F HN 0.038 nan 8.300 nan 0.000 0.471 260 T N 0.736 115.434 114.554 0.241 0.000 2.894 260 T HA 0.491 4.841 4.350 0.000 0.000 0.309 260 T C -2.339 172.472 174.700 0.185 0.000 1.208 260 T CA -0.471 61.731 62.100 0.170 0.000 1.016 260 T CB 1.629 70.559 68.868 0.103 0.000 1.192 260 T HN 0.634 nan 8.240 nan 0.000 0.491 261 D N 2.173 122.694 120.400 0.202 0.000 2.891 261 D HA 0.520 5.160 4.640 0.000 0.000 0.224 261 D C -1.246 175.258 176.300 0.341 0.000 1.321 261 D CA -0.231 53.933 54.000 0.273 0.000 0.929 261 D CB 1.024 42.001 40.800 0.294 0.000 1.551 261 D HN 0.549 nan 8.370 nan 0.000 0.574 262 I N 2.524 123.223 120.570 0.214 0.000 2.582 262 I HA 0.891 5.061 4.170 0.000 0.000 0.292 262 I C 0.777 176.683 176.117 -0.351 0.000 1.066 262 I CA -0.535 60.733 61.300 -0.052 0.000 1.053 262 I CB 2.125 40.088 38.000 -0.061 0.000 1.241 262 I HN 0.539 nan 8.210 nan 0.000 0.421 263 G N 3.945 112.136 108.800 -1.014 0.000 2.351 263 G HA2 0.376 4.336 3.960 0.000 0.000 0.279 263 G HA3 0.376 4.336 3.960 0.000 0.000 0.279 263 G C -2.001 172.110 174.900 -1.314 0.000 1.297 263 G CA -0.591 43.944 45.100 -0.943 0.000 0.886 263 G HN 0.413 nan 8.290 nan 0.000 0.493 264 V N 1.011 120.554 119.914 -0.619 0.000 2.623 264 V HA 0.697 4.817 4.120 0.000 0.000 0.304 264 V C -0.215 175.929 176.094 0.083 0.000 1.054 264 V CA -0.213 61.934 62.300 -0.255 0.000 0.882 264 V CB 1.590 33.332 31.823 -0.135 0.000 1.002 264 V HN 0.985 nan 8.190 nan 0.000 0.424 265 D N 1.655 122.229 120.400 0.290 0.000 2.640 265 D HA 0.032 4.672 4.640 0.000 0.000 0.120 265 D C 1.140 177.626 176.300 0.309 0.000 1.354 265 D CA 0.086 54.279 54.000 0.321 0.000 1.528 265 D CB 0.198 41.222 40.800 0.373 0.000 1.963 265 D HN 0.351 nan 8.370 nan 0.000 0.191 266 Y N 1.283 121.732 120.300 0.249 0.000 2.165 266 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 266 Y C 1.333 177.357 175.900 0.207 0.000 1.155 266 Y CA 2.046 60.272 58.100 0.211 0.000 1.164 266 Y CB 0.148 38.715 38.460 0.177 0.000 0.978 266 Y HN 0.401 nan 8.280 nan 0.000 0.513 267 C N -0.972 118.546 119.300 0.363 0.000 3.336 267 C HA 0.403 4.863 4.460 0.000 0.000 0.352 267 C C -1.169 173.977 174.990 0.260 0.000 1.567 267 C CA -0.959 58.196 59.018 0.229 0.000 1.328 267 C CB 0.722 28.610 27.740 0.247 0.000 1.922 267 C HN 0.471 nan 8.230 nan 0.000 0.439 268 D N 1.085 121.551 120.400 0.110 0.000 2.389 268 D HA 0.492 5.133 4.640 0.000 0.000 0.247 268 D C -0.512 175.760 176.300 -0.046 0.000 1.128 268 D CA 0.208 54.176 54.000 -0.053 0.000 0.884 268 D CB 0.634 41.383 40.800 -0.086 0.000 1.194 268 D HN 0.770 nan 8.370 nan 0.000 0.441 269 F N -1.698 118.085 119.950 -0.279 0.000 2.613 269 F HA 0.620 5.147 4.527 0.000 0.000 0.310 269 F C -0.745 174.867 175.800 -0.314 0.000 1.085 269 F CA -1.301 56.382 58.000 -0.528 0.000 0.945 269 F CB 2.081 40.352 39.000 -1.216 0.000 1.298 269 F HN 0.253 nan 8.300 nan 0.000 0.455 270 S N 2.331 118.010 115.700 -0.035 0.000 2.461 270 S HA 0.610 5.080 4.470 0.000 0.000 0.216 270 S C -1.751 172.886 174.600 0.063 0.000 1.201 270 S CA -0.399 57.810 58.200 0.015 0.000 1.171 270 S CB 0.494 63.683 63.200 -0.017 0.000 1.169 270 S HN 0.652 nan 8.310 nan 0.000 0.456 271 V N 5.132 125.118 119.914 0.120 0.000 2.483 271 V HA 0.685 4.805 4.120 0.000 0.000 0.295 271 V C -0.564 175.611 176.094 0.136 0.000 1.035 271 V CA -0.511 61.869 62.300 0.133 0.000 0.896 271 V CB 1.846 33.762 31.823 0.155 0.000 0.986 271 V HN 0.712 nan 8.190 nan 0.000 0.447 272 Q N 2.556 122.431 119.800 0.124 0.000 2.315 272 Q HA 0.669 5.009 4.340 0.000 0.000 0.273 272 Q C -0.792 175.238 176.000 0.050 0.000 1.053 272 Q CA -0.435 55.432 55.803 0.107 0.000 0.817 272 Q CB 2.586 31.386 28.738 0.104 0.000 1.326 272 Q HN 0.963 nan 8.270 nan 0.000 0.423 273 S N 0.656 116.351 115.700 -0.008 0.000 2.685 273 S HA 0.812 5.282 4.470 0.000 0.000 0.282 273 S C -1.122 173.486 174.600 0.012 0.000 1.159 273 S CA -0.890 57.122 58.200 -0.313 0.000 0.833 273 S CB 2.399 65.188 63.200 -0.685 0.000 1.151 273 S HN 0.408 nan 8.310 nan 0.000 0.485 274 K N 0.769 121.179 120.400 0.017 0.000 2.443 274 K HA 0.609 4.929 4.320 0.000 0.000 0.252 274 K C -1.478 175.218 176.600 0.159 0.000 0.933 274 K CA -0.755 55.644 56.287 0.187 0.000 0.792 274 K CB 1.531 34.123 32.500 0.152 0.000 1.185 274 K HN 0.642 nan 8.250 nan 0.000 0.425 275 H N 0.970 120.386 119.070 0.577 0.000 2.961 275 H HA 0.269 4.825 4.556 0.000 0.000 0.371 275 H C -0.929 174.534 175.328 0.226 0.000 1.190 275 H CA -0.906 55.399 56.048 0.428 0.000 1.138 275 H CB 1.966 31.874 29.762 0.245 0.000 1.816 275 H HN 0.331 nan 8.280 nan 0.000 0.551 276 K N 1.828 122.238 120.400 0.017 0.000 2.276 276 K HA 0.200 4.520 4.320 0.000 0.000 0.283 276 K C 1.269 177.884 176.600 0.025 0.000 1.044 276 K CA -0.244 55.944 56.287 -0.164 0.000 0.944 276 K CB 1.422 33.669 32.500 -0.421 0.000 1.012 276 K HN 0.414 nan 8.250 nan 0.000 0.472 277 I N 2.352 122.969 120.570 0.078 0.000 2.208 277 I HA -0.216 3.954 4.170 0.000 0.000 0.245 277 I C 0.795 176.891 176.117 -0.036 0.000 1.097 277 I CA 1.290 62.663 61.300 0.122 0.000 1.363 277 I CB 0.093 38.175 38.000 0.137 0.000 1.051 277 I HN 0.494 nan 8.210 nan 0.000 0.413 278 I N 1.281 121.730 120.570 -0.203 0.000 2.330 278 I HA 0.131 4.301 4.170 0.000 0.000 0.286 278 I C 0.139 176.110 176.117 -0.244 0.000 1.025 278 I CA -0.159 60.978 61.300 -0.271 0.000 1.197 278 I CB 0.915 38.605 38.000 -0.516 0.000 1.358 278 I HN 0.086 nan 8.210 nan 0.000 0.467 279 E N 7.911 128.016 120.200 -0.159 0.000 2.109 279 E HA 0.477 4.827 4.350 0.000 0.000 0.278 279 E C -1.246 175.269 176.600 -0.142 0.000 0.954 279 E CA -0.551 55.760 56.400 -0.149 0.000 0.779 279 E CB 0.966 30.591 29.700 -0.125 0.000 1.093 279 E HN 0.548 nan 8.360 nan 0.000 0.401 280 L N 3.729 124.870 121.223 -0.136 0.000 2.334 280 L HA 0.348 4.688 4.340 0.000 0.000 0.275 280 L C 0.386 177.203 176.870 -0.089 0.000 1.036 280 L CA -1.201 53.575 54.840 -0.107 0.000 0.807 280 L CB 1.165 43.177 42.059 -0.079 0.000 1.231 280 L HN 0.674 nan 8.230 nan 0.000 0.438 281 D N -0.514 119.834 120.400 -0.087 0.000 2.380 281 D HA -0.029 4.611 4.640 0.000 0.000 0.254 281 D C 0.312 176.582 176.300 -0.050 0.000 1.288 281 D CA -0.357 53.601 54.000 -0.070 0.000 1.008 281 D CB 0.496 41.248 40.800 -0.081 0.000 1.099 281 D HN 0.375 nan 8.370 nan 0.000 0.537 282 D N -1.599 118.776 120.400 -0.042 0.000 2.348 282 D HA -0.032 4.608 4.640 0.000 0.000 0.216 282 D C 1.293 177.576 176.300 -0.029 0.000 0.970 282 D CA 1.424 55.406 54.000 -0.030 0.000 0.889 282 D CB -0.283 40.503 40.800 -0.025 0.000 0.912 282 D HN 0.611 nan 8.370 nan 0.000 0.524 283 K N -0.145 120.234 120.400 -0.037 0.000 2.372 283 K HA 0.451 4.771 4.320 0.000 0.000 0.200 283 K C 1.424 178.007 176.600 -0.028 0.000 1.022 283 K CA 0.538 56.805 56.287 -0.034 0.000 1.125 283 K CB -0.202 32.273 32.500 -0.042 0.000 0.855 283 K HN 0.166 nan 8.250 nan 0.000 0.524 284 G N 0.234 109.020 108.800 -0.023 0.000 2.176 284 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 284 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 284 G C 0.243 175.144 174.900 0.003 0.000 0.979 284 G CA 0.370 45.472 45.100 0.004 0.000 0.641 284 G HN 0.851 nan 8.290 nan 0.000 0.530 285 Q N 1.018 120.791 119.800 -0.044 0.000 2.261 285 Q HA 0.545 4.885 4.340 0.000 0.000 0.252 285 Q C 0.755 176.675 176.000 -0.133 0.000 0.915 285 Q CA -0.126 55.628 55.803 -0.081 0.000 0.915 285 Q CB 1.526 30.200 28.738 -0.107 0.000 1.204 285 Q HN 1.233 nan 8.270 nan 0.000 0.421 286 V N 3.431 123.238 119.914 -0.179 0.000 2.529 286 V HA 0.212 4.332 4.120 0.000 0.000 0.292 286 V C 0.661 176.432 176.094 -0.538 0.000 1.028 286 V CA 0.452 62.584 62.300 -0.281 0.000 1.074 286 V CB 0.365 32.051 31.823 -0.229 0.000 0.958 286 V HN 0.841 nan 8.190 nan 0.000 0.481 287 V N 1.273 120.997 119.914 -0.318 0.000 3.570 287 V HA 0.524 4.644 4.120 0.000 0.000 0.257 287 V C 0.780 176.907 176.094 0.055 0.000 1.272 287 V CA 0.482 62.659 62.300 -0.204 0.000 1.079 287 V CB -0.347 31.399 31.823 -0.128 0.000 0.829 287 V HN 1.016 nan 8.190 nan 0.000 0.454 288 R N -0.340 120.180 120.500 0.033 0.000 2.629 288 R HA 0.673 5.013 4.340 0.000 0.000 0.266 288 R C -2.188 174.169 176.300 0.094 0.000 1.051 288 R CA -0.725 55.429 56.100 0.090 0.000 0.895 288 R CB 2.230 32.327 30.300 -0.338 0.000 1.246 288 R HN 0.273 nan 8.270 nan 0.000 0.459 289 I N 2.896 123.569 120.570 0.171 0.000 2.377 289 I HA 0.346 4.516 4.170 0.000 0.000 0.293 289 I C -0.513 175.639 176.117 0.059 0.000 0.987 289 I CA -0.536 60.854 61.300 0.150 0.000 1.185 289 I CB 1.833 39.993 38.000 0.266 0.000 1.341 289 I HN 0.395 nan 8.210 nan 0.000 0.455 290 N N 7.481 126.192 118.700 0.017 0.000 2.696 290 N HA 0.376 5.116 4.740 0.000 0.000 0.246 290 N C -1.463 174.108 175.510 0.102 0.000 1.057 290 N CA -0.304 52.657 53.050 -0.148 0.000 0.867 290 N CB 1.843 40.059 38.487 -0.452 0.000 1.141 290 N HN 0.398 nan 8.380 nan 0.000 0.517 291 F N 2.424 122.353 119.950 -0.036 0.000 2.722 291 F HA 0.325 4.852 4.527 0.000 0.000 0.336 291 F C -1.658 174.248 175.800 0.177 0.000 1.216 291 F CA -0.793 57.305 58.000 0.164 0.000 1.065 291 F CB 1.191 40.352 39.000 0.269 0.000 1.325 291 F HN 0.136 nan 8.300 nan 0.000 0.524 292 N N 4.735 123.161 118.700 -0.457 0.000 2.519 292 N HA 0.206 4.946 4.740 0.000 0.000 0.286 292 N C -0.141 175.057 175.510 -0.520 0.000 1.079 292 N CA -0.290 52.482 53.050 -0.464 0.000 0.878 292 N CB 1.335 39.715 38.487 -0.180 0.000 1.375 292 N HN 0.712 nan 8.380 nan 0.000 0.514 293 N N 2.639 120.904 118.700 -0.724 0.000 2.381 293 N HA 0.014 4.754 4.740 0.000 0.000 0.182 293 N C 1.342 176.780 175.510 -0.120 0.000 1.025 293 N CA 1.435 54.293 53.050 -0.320 0.000 0.888 293 N CB 0.238 38.684 38.487 -0.067 0.000 0.965 293 N HN 0.642 nan 8.380 nan 0.000 0.438 294 A N -0.946 121.781 122.820 -0.156 0.000 1.968 294 A HA -0.051 4.269 4.320 0.000 0.000 0.217 294 A C 2.043 179.600 177.584 -0.045 0.000 1.169 294 A CA 1.821 53.795 52.037 -0.106 0.000 0.638 294 A CB -0.694 18.203 19.000 -0.171 0.000 0.812 294 A HN 0.482 nan 8.150 nan 0.000 0.446 295 T N -3.450 111.107 114.554 0.005 0.000 3.054 295 T HA 0.224 4.574 4.350 0.000 0.000 0.255 295 T C 0.742 175.555 174.700 0.190 0.000 1.035 295 T CA -0.256 61.912 62.100 0.113 0.000 0.941 295 T CB -0.312 68.643 68.868 0.146 0.000 1.026 295 T HN 0.368 nan 8.240 nan 0.000 0.533 296 R N 2.048 122.600 120.500 0.086 0.000 2.502 296 R HA 0.058 4.398 4.340 0.000 0.000 0.292 296 R C -0.351 175.845 176.300 -0.173 0.000 0.998 296 R CA -0.124 55.810 56.100 -0.276 0.000 1.056 296 R CB 0.091 30.257 30.300 -0.222 0.000 0.939 296 R HN 0.214 nan 8.270 nan 0.000 0.411 297 D N 1.604 121.875 120.400 -0.216 0.000 2.360 297 D HA -0.044 4.596 4.640 0.000 0.000 0.242 297 D C 1.049 177.312 176.300 -0.061 0.000 1.184 297 D CA 0.353 54.305 54.000 -0.081 0.000 0.930 297 D CB 1.421 42.193 40.800 -0.047 0.000 1.161 297 D HN 0.682 nan 8.370 nan 0.000 0.447 298 T N -0.363 114.188 114.554 -0.005 0.000 2.915 298 T HA -0.009 4.341 4.350 0.000 0.000 0.269 298 T C 1.388 176.120 174.700 0.053 0.000 1.071 298 T CA 0.360 62.477 62.100 0.028 0.000 1.132 298 T CB -0.183 68.705 68.868 0.033 0.000 0.878 298 T HN 0.324 nan 8.240 nan 0.000 0.479 299 I N 2.041 122.635 120.570 0.041 0.000 2.533 299 I HA 0.301 4.471 4.170 0.000 0.000 0.284 299 I C -0.577 175.614 176.117 0.124 0.000 1.109 299 I CA -0.442 60.898 61.300 0.067 0.000 1.412 299 I CB 0.404 38.429 38.000 0.042 0.000 1.396 299 I HN 0.129 nan 8.210 nan 0.000 0.543 300 F N 6.796 126.705 119.950 -0.068 0.000 2.659 300 F HA 0.272 4.799 4.527 0.000 0.000 0.342 300 F C -0.370 175.371 175.800 -0.097 0.000 1.168 300 F CA -1.779 56.147 58.000 -0.122 0.000 1.003 300 F CB 1.057 39.973 39.000 -0.140 0.000 1.267 300 F HN 0.348 nan 8.300 nan 0.000 0.463 301 D N 5.724 126.101 120.400 -0.039 0.000 2.631 301 D HA 0.409 5.049 4.640 0.000 0.000 0.227 301 D C -0.953 175.176 176.300 -0.286 0.000 1.146 301 D CA 0.212 54.132 54.000 -0.134 0.000 1.009 301 D CB 0.111 40.889 40.800 -0.037 0.000 1.057 301 D HN 0.275 nan 8.370 nan 0.000 0.509 302 V N -0.112 119.518 119.914 -0.473 0.000 3.114 302 V HA 0.748 4.868 4.120 0.000 0.000 0.308 302 V C -2.654 173.253 176.094 -0.311 0.000 1.168 302 V CA -1.916 60.111 62.300 -0.456 0.000 1.015 302 V CB 1.558 32.936 31.823 -0.741 0.000 1.050 302 V HN 0.032 nan 8.190 nan 0.000 0.433 303 P HA 0.218 nan 4.420 nan 0.000 0.272 303 P C 1.252 178.480 177.300 -0.120 0.000 1.230 303 P CA 0.355 63.380 63.100 -0.126 0.000 0.788 303 P CB 1.106 32.757 31.700 -0.082 0.000 0.949 304 V N -0.009 119.865 119.914 -0.067 0.000 2.332 304 V HA -0.254 3.866 4.120 0.000 0.000 0.248 304 V C 2.042 178.134 176.094 -0.004 0.000 1.055 304 V CA 2.189 64.472 62.300 -0.028 0.000 1.038 304 V CB -1.636 30.185 31.823 -0.004 0.000 0.651 304 V HN 0.670 nan 8.190 nan 0.000 0.450 305 E N 1.428 121.623 120.200 -0.009 0.000 2.338 305 E HA -0.223 4.127 4.350 0.000 0.000 0.197 305 E C 2.051 178.665 176.600 0.022 0.000 1.007 305 E CA 1.207 57.614 56.400 0.012 0.000 0.849 305 E CB -0.390 29.312 29.700 0.005 0.000 0.774 305 E HN 0.661 nan 8.360 nan 0.000 0.506 306 R N 0.548 121.044 120.500 -0.008 0.000 2.300 306 R HA 0.135 4.475 4.340 0.000 0.000 0.199 306 R C 2.202 178.550 176.300 0.080 0.000 0.920 306 R CA 0.230 56.336 56.100 0.009 0.000 1.046 306 R CB 0.258 30.521 30.300 -0.062 0.000 0.984 306 R HN 0.012 nan 8.270 nan 0.000 0.493 307 V N 0.880 120.852 119.914 0.096 0.000 2.244 307 V HA -0.247 3.873 4.120 0.000 0.000 0.244 307 V C 2.496 178.868 176.094 0.465 0.000 1.042 307 V CA 1.668 64.145 62.300 0.295 0.000 1.006 307 V CB -0.437 31.557 31.823 0.285 0.000 0.641 307 V HN 0.296 nan 8.190 nan 0.000 0.446 308 Q N 0.040 120.035 119.800 0.324 0.000 2.124 308 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 308 Q C 0.114 176.275 176.000 0.268 0.000 0.977 308 Q CA 2.106 58.096 55.803 0.313 0.000 0.850 308 Q CB -1.337 27.505 28.738 0.174 0.000 0.901 308 Q HN 0.470 nan 8.270 nan 0.000 0.429 309 P HA -0.126 nan 4.420 nan 0.000 0.218 309 P C 1.121 178.518 177.300 0.161 0.000 1.149 309 P CA 0.917 64.106 63.100 0.148 0.000 0.817 309 P CB -0.412 31.354 31.700 0.111 0.000 0.785 310 F N -0.834 119.175 119.950 0.098 0.000 2.095 310 F HA -0.245 4.282 4.527 0.000 0.000 0.298 310 F C 1.999 177.794 175.800 -0.009 0.000 1.104 310 F CA 1.598 59.621 58.000 0.040 0.000 1.232 310 F CB -0.923 38.143 39.000 0.110 0.000 0.987 310 F HN -0.142 nan 8.300 nan 0.000 0.475 311 Y N 0.298 120.626 120.300 0.047 0.000 2.242 311 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 311 Y C 2.615 178.430 175.900 -0.142 0.000 1.137 311 Y CA 1.280 59.318 58.100 -0.104 0.000 1.181 311 Y CB -1.186 37.322 38.460 0.080 0.000 0.989 311 Y HN 0.185 nan 8.280 nan 0.000 0.527 312 A N 0.023 122.892 122.820 0.082 0.000 1.902 312 A HA -0.145 4.175 4.320 0.000 0.000 0.217 312 A C 2.445 180.003 177.584 -0.043 0.000 1.181 312 A CA 1.769 53.824 52.037 0.030 0.000 0.623 312 A CB -1.204 17.826 19.000 0.049 0.000 0.818 312 A HN 0.400 nan 8.150 nan 0.000 0.443 313 A N -0.453 122.299 122.820 -0.113 0.000 1.877 313 A HA -0.048 4.273 4.320 0.000 0.000 0.216 313 A C 2.128 179.581 177.584 -0.217 0.000 1.186 313 A CA 1.765 53.704 52.037 -0.163 0.000 0.620 313 A CB -0.679 18.198 19.000 -0.206 0.000 0.822 313 A HN 0.679 nan 8.150 nan 0.000 0.443 314 L N -0.183 120.798 121.223 -0.403 0.000 2.042 314 L HA -0.134 4.206 4.340 0.000 0.000 0.210 314 L C 2.252 179.045 176.870 -0.127 0.000 1.076 314 L CA 2.710 57.328 54.840 -0.370 0.000 0.749 314 L CB -0.654 41.026 42.059 -0.631 0.000 0.893 314 L HN 0.397 nan 8.230 nan 0.000 0.432 315 K N -0.529 119.829 120.400 -0.070 0.000 2.057 315 K HA -0.154 4.166 4.320 0.000 0.000 0.207 315 K C 1.992 178.598 176.600 0.010 0.000 1.049 315 K CA 1.320 57.604 56.287 -0.004 0.000 0.931 315 K CB -0.097 32.416 32.500 0.021 0.000 0.714 315 K HN 0.317 nan 8.250 nan 0.000 0.440 316 E N -0.157 120.050 120.200 0.012 0.000 2.085 316 E HA -0.200 4.150 4.350 0.000 0.000 0.194 316 E C 1.857 178.515 176.600 0.096 0.000 0.994 316 E CA 0.930 57.354 56.400 0.041 0.000 0.801 316 E CB -0.374 29.345 29.700 0.031 0.000 0.743 316 E HN 0.302 nan 8.360 nan 0.000 0.453 317 F N 1.555 121.442 119.950 -0.105 0.000 2.075 317 F HA -0.186 4.341 4.527 0.000 0.000 0.297 317 F C 2.322 178.069 175.800 -0.087 0.000 1.113 317 F CA 0.881 58.812 58.000 -0.115 0.000 1.218 317 F CB -0.645 38.236 39.000 -0.198 0.000 0.984 317 F HN -0.217 nan 8.300 nan 0.000 0.472 318 V N 0.506 120.336 119.914 -0.140 0.000 2.343 318 V HA -0.298 3.822 4.120 0.000 0.000 0.247 318 V C 2.189 178.259 176.094 -0.040 0.000 1.051 318 V CA 2.176 64.392 62.300 -0.140 0.000 1.036 318 V CB -0.761 31.050 31.823 -0.020 0.000 0.654 318 V HN 0.235 nan 8.190 nan 0.000 0.451 319 D N 0.022 120.419 120.400 -0.004 0.000 2.133 319 D HA -0.166 4.474 4.640 0.000 0.000 0.195 319 D C 2.120 178.425 176.300 0.008 0.000 0.997 319 D CA 1.271 55.281 54.000 0.017 0.000 0.840 319 D CB -0.261 40.553 40.800 0.023 0.000 0.947 319 D HN 0.329 nan 8.370 nan 0.000 0.452 320 L N -0.123 121.095 121.223 -0.009 0.000 2.093 320 L HA -0.111 4.229 4.340 0.000 0.000 0.208 320 L C 2.506 179.332 176.870 -0.074 0.000 1.085 320 L CA 0.701 55.530 54.840 -0.019 0.000 0.755 320 L CB -0.221 41.847 42.059 0.015 0.000 0.904 320 L HN 0.070 nan 8.230 nan 0.000 0.435 321 M N -0.613 118.886 119.600 -0.168 0.000 2.159 321 M HA -0.203 4.277 4.480 0.000 0.000 0.263 321 M C 1.554 177.839 176.300 -0.025 0.000 1.063 321 M CA 1.499 56.642 55.300 -0.262 0.000 1.110 321 M CB -0.406 31.944 32.600 -0.416 0.000 1.374 321 M HN 0.254 nan 8.290 nan 0.000 0.411 322 N N 0.296 119.065 118.700 0.115 0.000 2.463 322 N HA -0.003 4.737 4.740 0.000 0.000 0.181 322 N C 0.614 176.199 175.510 0.124 0.000 1.078 322 N CA 0.201 53.375 53.050 0.206 0.000 0.902 322 N CB -0.098 38.475 38.487 0.143 0.000 0.970 322 N HN 0.198 nan 8.380 nan 0.000 0.451 323 S N 0.759 116.501 115.700 0.070 0.000 2.560 323 S HA 0.172 4.642 4.470 0.000 0.000 0.284 323 S C 1.509 176.155 174.600 0.077 0.000 1.327 323 S CA 0.151 58.386 58.200 0.058 0.000 1.055 323 S CB 1.097 64.317 63.200 0.035 0.000 0.868 323 S HN 0.406 nan 8.310 nan 0.000 0.506 324 K N 2.866 123.308 120.400 0.070 0.000 2.280 324 K HA -0.041 4.279 4.320 0.000 0.000 0.202 324 K C 1.626 178.280 176.600 0.090 0.000 1.047 324 K CA 1.684 58.018 56.287 0.079 0.000 0.942 324 K CB -0.767 31.769 32.500 0.060 0.000 0.739 324 K HN 0.828 nan 8.250 nan 0.000 0.457 325 E N 0.140 120.385 120.200 0.075 0.000 2.285 325 E HA -0.017 4.333 4.350 0.000 0.000 0.194 325 E C 1.792 178.449 176.600 0.094 0.000 0.997 325 E CA 1.196 57.644 56.400 0.079 0.000 0.845 325 E CB 0.240 29.974 29.700 0.056 0.000 0.782 325 E HN 0.564 nan 8.360 nan 0.000 0.491 326 S N 0.518 116.266 115.700 0.081 0.000 2.510 326 S HA 0.010 4.480 4.470 0.000 0.000 0.230 326 S C 0.906 175.590 174.600 0.141 0.000 1.066 326 S CA 0.086 58.317 58.200 0.053 0.000 0.941 326 S CB 0.313 63.489 63.200 -0.040 0.000 0.829 326 S HN 0.245 nan 8.310 nan 0.000 0.530 327 K N 0.685 121.197 120.400 0.185 0.000 2.144 327 K HA 0.415 4.735 4.320 0.000 0.000 0.270 327 K C -1.068 175.769 176.600 0.394 0.000 1.005 327 K CA -0.472 55.998 56.287 0.306 0.000 0.932 327 K CB 0.668 33.399 32.500 0.385 0.000 1.021 327 K HN 0.113 nan 8.250 nan 0.000 0.462 328 F N 1.533 121.672 119.950 0.315 0.000 2.493 328 F HA 0.366 4.893 4.527 0.000 0.000 0.329 328 F C -1.214 174.765 175.800 0.298 0.000 1.126 328 F CA -0.235 57.913 58.000 0.247 0.000 0.937 328 F CB 2.184 41.278 39.000 0.157 0.000 1.146 328 F HN 0.619 nan 8.300 nan 0.000 0.442 329 T N 7.264 121.586 114.554 -0.387 0.000 2.856 329 T HA 0.717 5.067 4.350 0.000 0.000 0.283 329 T C -1.196 173.313 174.700 -0.318 0.000 1.008 329 T CA -0.294 61.673 62.100 -0.221 0.000 0.997 329 T CB 1.166 69.943 68.868 -0.151 0.000 0.992 329 T HN 0.506 nan 8.240 nan 0.000 0.454 330 F N -0.453 119.308 119.950 -0.314 0.000 2.741 330 F HA 0.779 5.306 4.527 0.000 0.000 0.313 330 F C -1.137 174.602 175.800 -0.102 0.000 1.153 330 F CA -1.529 56.332 58.000 -0.231 0.000 0.931 330 F CB 1.669 40.581 39.000 -0.145 0.000 1.335 330 F HN 0.380 nan 8.300 nan 0.000 0.460 331 K N 2.246 122.651 120.400 0.009 0.000 2.323 331 K HA 0.566 4.886 4.320 0.000 0.000 0.259 331 K C -1.213 175.419 176.600 0.054 0.000 0.947 331 K CA -0.635 55.610 56.287 -0.069 0.000 0.819 331 K CB 1.462 33.934 32.500 -0.047 0.000 1.109 331 K HN 0.805 nan 8.250 nan 0.000 0.429 332 M N 3.485 123.080 119.600 -0.008 0.000 2.185 332 M HA 0.184 4.664 4.480 0.000 0.000 0.357 332 M C -0.168 176.136 176.300 0.007 0.000 1.260 332 M CA -0.251 55.088 55.300 0.065 0.000 1.124 332 M CB 0.740 33.369 32.600 0.048 0.000 1.600 332 M HN 0.546 nan 8.290 nan 0.000 0.467 333 N N 3.344 122.056 118.700 0.020 0.000 2.459 333 N HA 0.529 5.269 4.740 0.000 0.000 0.288 333 N C -2.636 172.854 175.510 -0.033 0.000 1.186 333 N CA -1.618 51.423 53.050 -0.014 0.000 0.917 333 N CB 0.940 39.424 38.487 -0.005 0.000 1.219 333 N HN 0.221 nan 8.380 nan 0.000 0.525 334 P HA 0.056 nan 4.420 nan 0.000 0.262 334 P C 0.766 178.039 177.300 -0.045 0.000 1.182 334 P CA 0.928 63.980 63.100 -0.080 0.000 0.761 334 P CB 0.237 31.890 31.700 -0.078 0.000 0.795 335 G N 2.054 110.843 108.800 -0.017 0.000 2.232 335 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 335 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 335 G C -0.133 174.755 174.900 -0.020 0.000 0.996 335 G CA -0.373 44.717 45.100 -0.017 0.000 0.626 335 G HN 0.496 nan 8.290 nan 0.000 0.509 336 D N 0.493 120.910 120.400 0.030 0.000 2.255 336 D HA 0.580 5.221 4.640 0.000 0.000 0.249 336 D C 0.226 176.584 176.300 0.097 0.000 1.078 336 D CA 0.082 54.110 54.000 0.046 0.000 0.896 336 D CB 2.045 42.888 40.800 0.073 0.000 1.194 336 D HN 0.254 nan 8.370 nan 0.000 0.429 337 V N 2.612 122.564 119.914 0.064 0.000 2.709 337 V HA 0.453 4.574 4.120 0.000 0.000 0.308 337 V C 0.141 176.310 176.094 0.124 0.000 1.062 337 V CA -0.963 61.390 62.300 0.089 0.000 0.901 337 V CB 1.737 33.569 31.823 0.016 0.000 1.003 337 V HN 0.396 nan 8.190 nan 0.000 0.425 338 I N 1.534 122.218 120.570 0.190 0.000 2.493 338 I HA 0.929 5.099 4.170 0.000 0.000 0.298 338 I C -0.048 176.239 176.117 0.283 0.000 0.998 338 I CA -0.371 61.081 61.300 0.253 0.000 1.137 338 I CB 2.288 40.493 38.000 0.342 0.000 1.310 338 I HN 0.703 nan 8.210 nan 0.000 0.445 339 T N 3.253 117.985 114.554 0.297 0.000 2.881 339 T HA 0.764 5.114 4.350 0.000 0.000 0.291 339 T C -0.807 174.045 174.700 0.254 0.000 0.990 339 T CA -0.552 61.676 62.100 0.213 0.000 0.976 339 T CB 1.108 70.183 68.868 0.345 0.000 0.970 339 T HN 0.738 nan 8.240 nan 0.000 0.438 340 F N -0.256 119.693 119.950 -0.003 0.000 2.645 340 F HA 0.708 5.235 4.527 0.000 0.000 0.310 340 F C -0.989 174.789 175.800 -0.036 0.000 1.102 340 F CA -1.333 56.672 58.000 0.008 0.000 0.952 340 F CB 1.078 40.113 39.000 0.058 0.000 1.326 340 F HN 0.432 nan 8.300 nan 0.000 0.456 341 D N 1.891 122.467 120.400 0.294 0.000 2.359 341 D HA 0.072 4.712 4.640 0.000 0.000 0.250 341 D C 0.446 176.918 176.300 0.287 0.000 1.264 341 D CA 0.419 54.578 54.000 0.265 0.000 0.911 341 D CB 0.494 41.545 40.800 0.418 0.000 1.056 341 D HN 0.754 nan 8.370 nan 0.000 0.499 342 N N 3.272 122.030 118.700 0.095 0.000 2.494 342 N HA -0.072 4.668 4.740 0.000 0.000 0.182 342 N C 0.767 176.512 175.510 0.391 0.000 1.076 342 N CA 0.616 53.784 53.050 0.197 0.000 0.908 342 N CB 0.067 38.555 38.487 0.003 0.000 0.967 342 N HN 0.448 nan 8.380 nan 0.000 0.449 343 W N 0.211 121.609 121.300 0.163 0.000 2.737 343 W HA 0.308 4.968 4.660 0.000 0.000 0.262 343 W C 2.280 178.839 176.519 0.066 0.000 1.282 343 W CA -0.126 57.303 57.345 0.140 0.000 1.386 343 W CB -0.302 29.286 29.460 0.213 0.000 1.099 343 W HN 0.173 nan 8.180 nan 0.000 0.621 344 R N -0.747 119.814 120.500 0.102 0.000 2.167 344 R HA 0.114 4.454 4.340 0.000 0.000 0.195 344 R C 0.302 176.430 176.300 -0.286 0.000 1.027 344 R CA 0.122 55.903 56.100 -0.531 0.000 1.114 344 R CB -0.540 29.182 30.300 -0.964 0.000 1.075 344 R HN -0.194 nan 8.270 nan 0.000 0.538 345 L N 1.946 123.149 121.223 -0.034 0.000 2.436 345 L HA 0.257 4.597 4.340 0.000 0.000 0.265 345 L C -0.507 176.422 176.870 0.099 0.000 1.168 345 L CA 0.132 54.985 54.840 0.022 0.000 0.815 345 L CB 1.106 43.263 42.059 0.163 0.000 1.109 345 L HN 0.120 nan 8.230 nan 0.000 0.462 346 L N 2.983 124.202 121.223 -0.008 0.000 2.334 346 L HA 0.601 4.942 4.340 0.000 0.000 0.272 346 L C -0.188 176.791 176.870 0.181 0.000 1.020 346 L CA -0.449 54.428 54.840 0.063 0.000 0.812 346 L CB 1.432 43.456 42.059 -0.058 0.000 1.264 346 L HN 0.640 nan 8.230 nan 0.000 0.439 347 H N -0.141 118.989 119.070 0.101 0.000 2.985 347 H HA 0.935 5.491 4.556 0.000 0.000 0.360 347 H C -0.875 174.476 175.328 0.037 0.000 1.221 347 H CA -0.953 55.163 56.048 0.112 0.000 1.121 347 H CB 1.885 31.576 29.762 -0.118 0.000 1.854 347 H HN 0.678 nan 8.280 nan 0.000 0.551 348 G N 0.217 109.024 108.800 0.011 0.000 2.600 348 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 348 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 348 G C -1.598 173.271 174.900 -0.053 0.000 1.408 348 G CA -1.104 43.938 45.100 -0.097 0.000 0.782 348 G HN 0.944 nan 8.290 nan 0.000 0.482 349 R N -0.851 119.613 120.500 -0.061 0.000 2.643 349 R HA 0.687 5.027 4.340 0.000 0.000 0.269 349 R C -0.688 175.581 176.300 -0.052 0.000 1.037 349 R CA -1.016 55.053 56.100 -0.052 0.000 0.894 349 R CB 1.507 31.822 30.300 0.025 0.000 1.238 349 R HN 0.519 nan 8.270 nan 0.000 0.459 350 R N 1.023 121.491 120.500 -0.053 0.000 2.582 350 R HA 0.270 4.610 4.340 0.000 0.000 0.271 350 R C 0.044 176.382 176.300 0.063 0.000 1.078 350 R CA -0.133 55.952 56.100 -0.025 0.000 1.127 350 R CB 1.129 31.402 30.300 -0.045 0.000 1.038 350 R HN 0.902 nan 8.270 nan 0.000 0.500 351 S N 1.399 117.127 115.700 0.047 0.000 2.576 351 S HA 0.138 4.608 4.470 0.000 0.000 0.272 351 S C -0.404 174.296 174.600 0.167 0.000 1.352 351 S CA -0.298 57.943 58.200 0.068 0.000 1.021 351 S CB 0.378 63.568 63.200 -0.017 0.000 0.887 351 S HN 0.598 nan 8.310 nan 0.000 0.542 352 Y N -1.691 118.596 120.300 -0.022 0.000 2.728 352 Y HA 0.708 5.258 4.550 0.000 0.000 0.330 352 Y C -0.957 174.936 175.900 -0.012 0.000 1.234 352 Y CA -1.473 56.617 58.100 -0.018 0.000 1.070 352 Y CB 0.655 39.106 38.460 -0.015 0.000 1.300 352 Y HN 0.599 nan 8.280 nan 0.000 0.467 353 E N 1.416 121.645 120.200 0.048 0.000 2.197 353 E HA 0.577 4.927 4.350 0.000 0.000 0.281 353 E C -0.610 175.960 176.600 -0.050 0.000 0.995 353 E CA -0.927 55.448 56.400 -0.042 0.000 0.808 353 E CB 1.683 31.395 29.700 0.020 0.000 1.093 353 E HN 0.783 nan 8.360 nan 0.000 0.394 354 A N 2.693 125.439 122.820 -0.123 0.000 2.466 354 A HA 0.528 4.848 4.320 0.000 0.000 0.238 354 A C 0.457 178.038 177.584 -0.005 0.000 1.074 354 A CA 0.548 52.544 52.037 -0.069 0.000 0.774 354 A CB 0.506 19.457 19.000 -0.082 0.000 1.015 354 A HN 0.680 nan 8.150 nan 0.000 0.498 355 G N -1.222 107.588 108.800 0.017 0.000 2.766 355 G HA2 0.478 4.438 3.960 0.000 0.000 0.288 355 G HA3 0.478 4.438 3.960 0.000 0.000 0.288 355 G C 0.652 175.560 174.900 0.014 0.000 1.408 355 G CA 0.485 45.597 45.100 0.020 0.000 0.852 355 G HN 1.191 nan 8.290 nan 0.000 0.487 356 T N -2.283 112.277 114.554 0.011 0.000 2.985 356 T HA 0.168 4.518 4.350 0.000 0.000 0.266 356 T C 0.487 175.192 174.700 0.007 0.000 1.076 356 T CA 1.025 63.128 62.100 0.006 0.000 1.135 356 T CB 0.018 68.888 68.868 0.004 0.000 0.890 356 T HN 0.347 nan 8.240 nan 0.000 0.480 357 E N 0.470 120.677 120.200 0.012 0.000 2.339 357 E HA 0.506 4.856 4.350 0.000 0.000 0.262 357 E C -0.407 176.205 176.600 0.020 0.000 0.934 357 E CA -1.214 55.192 56.400 0.010 0.000 0.802 357 E CB 1.723 31.427 29.700 0.007 0.000 1.275 357 E HN 0.308 nan 8.360 nan 0.000 0.427 358 I N 1.954 122.531 120.570 0.011 0.000 2.664 358 I HA -0.141 4.029 4.170 0.000 0.000 0.284 358 I C 1.489 177.629 176.117 0.039 0.000 1.154 358 I CA 0.611 61.924 61.300 0.021 0.000 1.402 358 I CB 0.118 38.102 38.000 -0.026 0.000 1.395 358 I HN 0.445 nan 8.210 nan 0.000 0.545 359 S N 6.156 121.899 115.700 0.072 0.000 2.511 359 S HA 0.202 4.672 4.470 0.000 0.000 0.214 359 S C 0.641 175.245 174.600 0.008 0.000 0.997 359 S CA -0.356 57.877 58.200 0.055 0.000 0.908 359 S CB 0.336 63.592 63.200 0.094 0.000 0.803 359 S HN 0.717 nan 8.310 nan 0.000 0.504 360 R N 0.211 120.717 120.500 0.010 0.000 2.548 360 R HA 0.393 4.733 4.340 0.000 0.000 0.280 360 R C -2.104 174.224 176.300 0.046 0.000 1.061 360 R CA -0.450 55.602 56.100 -0.080 0.000 0.915 360 R CB 1.370 31.429 30.300 -0.403 0.000 1.210 360 R HN 0.545 nan 8.270 nan 0.000 0.442 361 H N 5.686 124.700 119.070 -0.094 0.000 3.149 361 H HA 0.342 4.898 4.556 0.000 0.000 0.334 361 H C -1.483 173.784 175.328 -0.102 0.000 1.000 361 H CA -0.649 55.359 56.048 -0.067 0.000 1.415 361 H CB 1.059 30.779 29.762 -0.070 0.000 1.819 361 H HN 0.362 nan 8.280 nan 0.000 0.486 362 L N 3.852 125.146 121.223 0.118 0.000 2.346 362 L HA 0.426 4.766 4.340 0.000 0.000 0.274 362 L C -0.168 176.693 176.870 -0.014 0.000 1.007 362 L CA -0.779 54.032 54.840 -0.049 0.000 0.818 362 L CB 2.301 44.395 42.059 0.057 0.000 1.284 362 L HN 0.606 nan 8.230 nan 0.000 0.424 363 E N 1.018 121.103 120.200 -0.192 0.000 2.151 363 E HA 0.583 4.933 4.350 0.000 0.000 0.275 363 E C -0.697 175.695 176.600 -0.347 0.000 0.936 363 E CA -0.479 55.815 56.400 -0.176 0.000 0.777 363 E CB 1.875 31.487 29.700 -0.146 0.000 1.108 363 E HN 0.774 nan 8.360 nan 0.000 0.401 364 G N 2.037 110.340 108.800 -0.829 0.000 2.511 364 G HA2 0.804 4.764 3.960 0.000 0.000 0.318 364 G HA3 0.804 4.764 3.960 0.000 0.000 0.318 364 G C -1.302 172.496 174.900 -1.837 0.000 1.210 364 G CA -0.222 43.939 45.100 -1.564 0.000 0.969 364 G HN 0.648 nan 8.290 nan 0.000 0.484 365 A N -0.473 121.627 122.820 -1.199 0.000 2.599 365 A HA 0.797 5.117 4.320 0.000 0.000 0.290 365 A C -2.058 175.283 177.584 -0.406 0.000 1.101 365 A CA -0.700 50.910 52.037 -0.711 0.000 0.674 365 A CB 0.984 19.781 19.000 -0.338 0.000 1.277 365 A HN 0.673 nan 8.150 nan 0.000 0.419 366 Y N -0.790 119.583 120.300 0.122 0.000 2.562 366 Y HA 0.809 5.359 4.550 0.000 0.000 0.343 366 Y C 0.522 176.421 175.900 -0.002 0.000 1.025 366 Y CA -0.389 57.752 58.100 0.069 0.000 1.082 366 Y CB 2.261 40.858 38.460 0.228 0.000 1.264 366 Y HN 1.139 nan 8.280 nan 0.000 0.478 367 A N 0.807 123.619 122.820 -0.013 0.000 2.515 367 A HA 0.438 4.758 4.320 0.000 0.000 0.298 367 A C -1.529 175.828 177.584 -0.378 0.000 1.059 367 A CA -0.794 51.154 52.037 -0.149 0.000 0.698 367 A CB 1.391 20.236 19.000 -0.258 0.000 1.289 367 A HN 0.689 nan 8.150 nan 0.000 0.404 368 D N 0.855 121.086 120.400 -0.283 0.000 2.304 368 D HA 0.083 4.724 4.640 0.000 0.000 0.250 368 D C 0.417 176.534 176.300 -0.305 0.000 1.107 368 D CA -0.147 53.672 54.000 -0.303 0.000 0.885 368 D CB 0.691 41.504 40.800 0.022 0.000 1.192 368 D HN 0.602 nan 8.370 nan 0.000 0.436 369 W N 2.123 123.192 121.300 -0.385 0.000 2.364 369 W HA -0.156 4.504 4.660 0.000 0.000 0.281 369 W C 1.785 178.197 176.519 -0.177 0.000 1.219 369 W CA 0.134 57.263 57.345 -0.360 0.000 1.220 369 W CB 0.299 29.448 29.460 -0.518 0.000 1.127 369 W HN 0.480 nan 8.180 nan 0.000 0.556 370 D N -0.625 119.874 120.400 0.164 0.000 2.178 370 D HA -0.151 4.489 4.640 0.000 0.000 0.202 370 D C 2.227 178.544 176.300 0.029 0.000 0.974 370 D CA 1.242 55.326 54.000 0.139 0.000 0.841 370 D CB -0.610 40.291 40.800 0.168 0.000 0.953 370 D HN 0.020 nan 8.370 nan 0.000 0.478 371 V N 0.496 120.362 119.914 -0.079 0.000 2.307 371 V HA -0.185 3.935 4.120 0.000 0.000 0.245 371 V C 2.628 178.591 176.094 -0.219 0.000 1.045 371 V CA 0.957 63.114 62.300 -0.239 0.000 1.024 371 V CB -0.390 31.152 31.823 -0.468 0.000 0.651 371 V HN 0.051 nan 8.190 nan 0.000 0.449 372 V N -0.548 119.231 119.914 -0.225 0.000 2.295 372 V HA -0.287 3.834 4.120 0.000 0.000 0.246 372 V C 2.534 178.553 176.094 -0.124 0.000 1.049 372 V CA 1.942 64.088 62.300 -0.255 0.000 1.024 372 V CB -0.619 30.942 31.823 -0.436 0.000 0.648 372 V HN 0.396 nan 8.190 nan 0.000 0.447 373 M N -0.217 119.394 119.600 0.018 0.000 2.159 373 M HA -0.133 4.347 4.480 0.000 0.000 0.263 373 M C 2.514 178.784 176.300 -0.050 0.000 1.063 373 M CA 1.929 57.223 55.300 -0.010 0.000 1.110 373 M CB -1.614 31.041 32.600 0.092 0.000 1.374 373 M HN 0.480 nan 8.290 nan 0.000 0.411 374 S N 0.141 115.824 115.700 -0.028 0.000 2.359 374 S HA -0.221 4.249 4.470 0.000 0.000 0.223 374 S C 2.105 176.678 174.600 -0.044 0.000 1.039 374 S CA 1.862 60.048 58.200 -0.024 0.000 1.042 374 S CB -0.131 63.057 63.200 -0.021 0.000 0.915 374 S HN 0.377 nan 8.310 nan 0.000 0.439 375 R N 0.741 121.191 120.500 -0.082 0.000 2.096 375 R HA 0.037 4.377 4.340 0.000 0.000 0.235 375 R C 2.164 178.424 176.300 -0.065 0.000 1.127 375 R CA 1.532 57.587 56.100 -0.076 0.000 0.968 375 R CB -1.143 29.088 30.300 -0.115 0.000 0.861 375 R HN 0.493 nan 8.270 nan 0.000 0.440 376 L N 0.535 121.685 121.223 -0.123 0.000 2.046 376 L HA -0.042 4.298 4.340 0.000 0.000 0.208 376 L C 1.969 178.811 176.870 -0.047 0.000 1.077 376 L CA 1.781 56.532 54.840 -0.148 0.000 0.747 376 L CB -0.415 41.408 42.059 -0.393 0.000 0.896 376 L HN 0.116 nan 8.230 nan 0.000 0.432 377 R N -0.542 119.945 120.500 -0.022 0.000 2.075 377 R HA -0.088 4.252 4.340 0.000 0.000 0.232 377 R C 2.310 178.647 176.300 0.061 0.000 1.126 377 R CA 1.889 58.053 56.100 0.107 0.000 0.963 377 R CB -0.468 29.887 30.300 0.092 0.000 0.858 377 R HN 0.400 nan 8.270 nan 0.000 0.435 378 I N 0.826 121.410 120.570 0.022 0.000 2.179 378 I HA -0.306 3.865 4.170 0.000 0.000 0.242 378 I C 2.263 178.378 176.117 -0.003 0.000 1.088 378 I CA 1.322 62.629 61.300 0.011 0.000 1.357 378 I CB -0.260 37.746 38.000 0.009 0.000 1.051 378 I HN 0.157 nan 8.210 nan 0.000 0.409 379 L N 0.242 121.468 121.223 0.006 0.000 2.012 379 L HA -0.250 4.090 4.340 0.000 0.000 0.210 379 L C 2.818 179.592 176.870 -0.160 0.000 1.073 379 L CA 1.441 56.277 54.840 -0.007 0.000 0.748 379 L CB -0.575 41.543 42.059 0.098 0.000 0.891 379 L HN 0.228 nan 8.230 nan 0.000 0.431 380 R N -0.470 119.922 120.500 -0.180 0.000 2.096 380 R HA -0.255 4.085 4.340 0.000 0.000 0.240 380 R C 2.490 178.645 176.300 -0.240 0.000 1.139 380 R CA 2.186 58.045 56.100 -0.402 0.000 0.952 380 R CB -0.354 29.949 30.300 0.004 0.000 0.854 380 R HN 0.227 nan 8.270 nan 0.000 0.436 381 Q N -0.246 119.495 119.800 -0.098 0.000 2.096 381 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 381 Q C 2.578 178.533 176.000 -0.074 0.000 0.982 381 Q CA 2.398 58.162 55.803 -0.065 0.000 0.850 381 Q CB -0.546 28.178 28.738 -0.023 0.000 0.901 381 Q HN 0.731 nan 8.270 nan 0.000 0.422 382 R N -0.380 120.076 120.500 -0.072 0.000 2.081 382 R HA -0.015 4.325 4.340 0.000 0.000 0.235 382 R C 2.511 178.768 176.300 -0.072 0.000 1.131 382 R CA 1.854 57.923 56.100 -0.051 0.000 0.960 382 R CB -1.545 28.740 30.300 -0.025 0.000 0.856 382 R HN 0.467 nan 8.270 nan 0.000 0.436 383 V N 1.138 120.967 119.914 -0.142 0.000 2.488 383 V HA -0.048 4.072 4.120 0.000 0.000 0.246 383 V C 1.097 177.117 176.094 -0.124 0.000 1.046 383 V CA 0.932 63.145 62.300 -0.147 0.000 1.053 383 V CB -0.276 31.396 31.823 -0.250 0.000 0.679 383 V HN 0.661 nan 8.190 nan 0.000 0.458 384 E N 0.000 120.114 120.200 -0.143 0.000 2.725 384 E HA 0.000 4.350 4.350 0.000 0.000 0.291 384 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 384 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440