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 3krt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTVKDILDA IQSPDSTPAD IAALPLPESY RAITVHKDET EMFAGLETRD DATA SEQUENCE KDPRKSIHLD DVPVPELGPG EALVAVMASS VNYNSVHTSI FEPLSTFGFL DATA SEQUENCE ERYGRVSDLA KRHDLPYHVI GSDLAGVVLR TGPGVNAWQA GDEVVAHCLS DATA SEQUENCE VELESSDGHN DTMLDPEQRI WGFETNFGGL AEIALVKSNQ LMPKPDHLSW DATA SEQUENCE EEAAAPGLVN STAYRQLVSR NGAGMKQGDN VLIWGASGGL GSYATQFALA DATA SEQUENCE GGANPICVVS SPQKAEICRA MGAEAIIDRN AEGYRFWKDE NTQDPKEWKR DATA SEQUENCE FGKRIRELTG GEDIDIVFEH PGRETFGASV FVTRKGGTIT TCASTSGYMH DATA SEQUENCE EYDNRYLWMS LKRIIGSHFA NYREAWEANR LIAKGRIHPT LSKVYSLEDT DATA SEQUENCE GQAAYDVHRN LHQGKVGVLC LAPEEGLGVR DREKRAQHLD AINRFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 L N 2.291 123.520 121.223 0.010 0.000 2.506 3 L HA 0.349 4.689 4.340 0.000 0.000 0.281 3 L C 1.227 178.105 176.870 0.013 0.000 1.228 3 L CA 0.223 55.068 54.840 0.009 0.000 0.850 3 L CB 0.235 42.298 42.059 0.007 0.000 1.110 3 L HN 0.981 nan 8.230 nan 0.000 0.496 4 T N -1.356 113.206 114.554 0.012 0.000 2.884 4 T HA 0.313 4.663 4.350 0.000 0.000 0.277 4 T C 1.246 175.954 174.700 0.014 0.000 0.976 4 T CA -0.929 61.181 62.100 0.016 0.000 0.956 4 T CB 1.388 70.264 68.868 0.015 0.000 1.113 4 T HN 0.263 nan 8.240 nan 0.000 0.554 5 V N 0.775 120.701 119.914 0.019 0.000 2.407 5 V HA -0.128 3.992 4.120 0.000 0.000 0.248 5 V C 2.713 178.805 176.094 -0.004 0.000 1.055 5 V CA 1.514 63.820 62.300 0.010 0.000 1.049 5 V CB -1.125 30.712 31.823 0.023 0.000 0.662 5 V HN 0.841 nan 8.190 nan 0.000 0.455 6 K N 0.584 120.985 120.400 0.001 0.000 2.113 6 K HA -0.254 4.066 4.320 0.000 0.000 0.208 6 K C 1.790 178.388 176.600 -0.003 0.000 1.047 6 K CA 2.228 58.514 56.287 -0.002 0.000 0.928 6 K CB -0.348 32.154 32.500 0.003 0.000 0.716 6 K HN 0.580 nan 8.250 nan 0.000 0.446 7 D N 0.323 120.723 120.400 -0.000 0.000 2.224 7 D HA -0.071 4.569 4.640 0.000 0.000 0.205 7 D C 1.675 177.973 176.300 -0.003 0.000 0.965 7 D CA 0.819 54.819 54.000 0.001 0.000 0.852 7 D CB 0.062 40.864 40.800 0.003 0.000 0.947 7 D HN 0.172 nan 8.370 nan 0.000 0.494 8 I N 0.161 120.726 120.570 -0.009 0.000 2.333 8 I HA -0.144 4.026 4.170 0.000 0.000 0.246 8 I C 2.270 178.373 176.117 -0.024 0.000 1.106 8 I CA 0.451 61.740 61.300 -0.017 0.000 1.411 8 I CB -0.127 37.857 38.000 -0.027 0.000 1.082 8 I HN 0.042 nan 8.210 nan 0.000 0.420 9 L N 0.769 121.973 121.223 -0.031 0.000 2.013 9 L HA -0.301 4.039 4.340 0.000 0.000 0.212 9 L C 2.175 179.037 176.870 -0.015 0.000 1.073 9 L CA 1.755 56.571 54.840 -0.039 0.000 0.753 9 L CB -0.400 41.635 42.059 -0.040 0.000 0.890 9 L HN 0.304 nan 8.230 nan 0.000 0.432 10 D N -0.409 119.989 120.400 -0.004 0.000 2.117 10 D HA -0.132 4.508 4.640 0.000 0.000 0.198 10 D C 2.166 178.472 176.300 0.011 0.000 0.982 10 D CA 1.390 55.394 54.000 0.007 0.000 0.828 10 D CB -0.099 40.706 40.800 0.008 0.000 0.967 10 D HN 0.418 nan 8.370 nan 0.000 0.464 11 A N 0.783 123.606 122.820 0.006 0.000 1.908 11 A HA -0.157 4.163 4.320 0.000 0.000 0.218 11 A C 2.376 179.968 177.584 0.014 0.000 1.181 11 A CA 0.927 52.970 52.037 0.009 0.000 0.627 11 A CB -0.779 18.223 19.000 0.005 0.000 0.818 11 A HN 0.192 nan 8.150 nan 0.000 0.445 12 I N -0.640 119.936 120.570 0.010 0.000 2.118 12 I HA -0.368 3.803 4.170 0.000 0.000 0.241 12 I C 2.841 178.982 176.117 0.041 0.000 1.070 12 I CA 1.936 63.248 61.300 0.020 0.000 1.327 12 I CB -0.369 37.632 38.000 0.001 0.000 1.034 12 I HN 0.438 nan 8.210 nan 0.000 0.405 13 Q N 0.294 120.118 119.800 0.040 0.000 2.119 13 Q HA -0.091 4.250 4.340 0.000 0.000 0.201 13 Q C 1.051 177.079 176.000 0.047 0.000 0.972 13 Q CA 1.048 56.885 55.803 0.056 0.000 0.847 13 Q CB -0.128 28.642 28.738 0.054 0.000 0.903 13 Q HN 0.579 nan 8.270 nan 0.000 0.433 14 S N 0.944 116.666 115.700 0.035 0.000 2.549 14 S HA 0.068 4.538 4.470 0.000 0.000 0.286 14 S C -2.085 172.534 174.600 0.032 0.000 1.314 14 S CA -1.187 57.031 58.200 0.030 0.000 1.062 14 S CB 0.787 64.001 63.200 0.023 0.000 0.865 14 S HN -0.023 nan 8.310 nan 0.000 0.498 15 P HA 0.047 nan 4.420 nan 0.000 0.231 15 P C 0.374 177.690 177.300 0.026 0.000 1.168 15 P CA 0.697 63.815 63.100 0.030 0.000 0.779 15 P CB -0.155 31.561 31.700 0.027 0.000 0.844 16 D N -1.794 118.620 120.400 0.022 0.000 2.319 16 D HA 0.019 4.660 4.640 0.000 0.000 0.230 16 D C -0.057 176.255 176.300 0.020 0.000 1.094 16 D CA -0.007 54.005 54.000 0.020 0.000 0.856 16 D CB -0.709 40.101 40.800 0.016 0.000 0.915 16 D HN -0.137 nan 8.370 nan 0.000 0.517 17 S N 0.712 116.426 115.700 0.023 0.000 2.439 17 S HA 0.336 4.806 4.470 0.000 0.000 0.282 17 S C 0.394 175.010 174.600 0.026 0.000 1.170 17 S CA -0.669 57.545 58.200 0.023 0.000 1.054 17 S CB 0.705 63.920 63.200 0.025 0.000 0.956 17 S HN 0.460 nan 8.310 nan 0.000 0.490 18 T N 2.298 116.866 114.554 0.023 0.000 2.816 18 T HA 0.324 4.674 4.350 0.000 0.000 0.282 18 T C -1.959 172.758 174.700 0.029 0.000 0.993 18 T CA -1.793 60.322 62.100 0.025 0.000 0.994 18 T CB 0.388 69.269 68.868 0.021 0.000 1.025 18 T HN 0.122 nan 8.240 nan 0.000 0.529 19 P HA -0.113 nan 4.420 nan 0.000 0.215 19 P C 1.721 179.038 177.300 0.029 0.000 1.157 19 P CA 1.841 64.963 63.100 0.037 0.000 0.874 19 P CB -0.397 31.328 31.700 0.041 0.000 0.790 20 A N -0.591 122.243 122.820 0.024 0.000 1.978 20 A HA -0.235 4.085 4.320 0.000 0.000 0.220 20 A C 2.041 179.635 177.584 0.016 0.000 1.170 20 A CA 2.031 54.079 52.037 0.019 0.000 0.636 20 A CB -1.313 17.696 19.000 0.016 0.000 0.810 20 A HN 0.110 nan 8.150 nan 0.000 0.448 21 D N 0.135 120.544 120.400 0.016 0.000 2.077 21 D HA -0.122 4.518 4.640 0.000 0.000 0.196 21 D C 1.996 178.303 176.300 0.012 0.000 0.986 21 D CA 1.131 55.139 54.000 0.014 0.000 0.829 21 D CB -0.283 40.526 40.800 0.015 0.000 0.983 21 D HN 0.297 nan 8.370 nan 0.000 0.453 22 I N 1.462 122.041 120.570 0.015 0.000 2.194 22 I HA -0.262 3.908 4.170 0.000 0.000 0.246 22 I C 2.473 178.594 176.117 0.007 0.000 1.093 22 I CA 0.949 62.256 61.300 0.012 0.000 1.355 22 I CB -1.379 36.632 38.000 0.018 0.000 1.046 22 I HN -0.104 nan 8.210 nan 0.000 0.413 23 A N 0.662 123.489 122.820 0.011 0.000 1.930 23 A HA -0.024 4.296 4.320 0.000 0.000 0.217 23 A C 2.439 180.025 177.584 0.004 0.000 1.175 23 A CA 1.649 53.691 52.037 0.008 0.000 0.627 23 A CB -0.643 18.365 19.000 0.014 0.000 0.815 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 A N -1.115 121.709 122.820 0.006 0.000 2.209 24 A HA 0.337 4.657 4.320 0.000 0.000 0.212 24 A C 0.621 178.206 177.584 0.002 0.000 1.158 24 A CA 0.092 52.131 52.037 0.004 0.000 0.742 24 A CB -0.426 18.577 19.000 0.006 0.000 0.790 24 A HN 0.335 nan 8.150 nan 0.000 0.472 25 L N 1.092 122.316 121.223 0.000 0.000 2.513 25 L HA 0.216 4.556 4.340 0.000 0.000 0.272 25 L C -2.217 174.651 176.870 -0.003 0.000 1.187 25 L CA -1.600 53.239 54.840 -0.001 0.000 0.895 25 L CB -0.047 42.010 42.059 -0.004 0.000 1.147 25 L HN 0.035 nan 8.230 nan 0.000 0.483 26 P HA 0.102 nan 4.420 nan 0.000 0.267 26 P C -0.431 176.869 177.300 -0.001 0.000 1.209 26 P CA -0.211 62.889 63.100 0.000 0.000 0.763 26 P CB 0.331 32.033 31.700 0.003 0.000 0.816 27 L N 5.960 127.182 121.223 -0.002 0.000 2.483 27 L HA 0.198 4.539 4.340 0.000 0.000 0.276 27 L C -1.428 175.452 176.870 0.016 0.000 1.213 27 L CA -1.566 53.275 54.840 0.000 0.000 0.843 27 L CB -0.357 41.700 42.059 -0.003 0.000 1.107 27 L HN 0.301 nan 8.230 nan 0.000 0.487 28 P HA 0.114 nan 4.420 nan 0.000 0.276 28 P C -0.135 177.199 177.300 0.055 0.000 1.252 28 P CA -0.458 62.667 63.100 0.042 0.000 0.802 28 P CB 0.748 32.482 31.700 0.056 0.000 1.035 29 E N -0.297 119.929 120.200 0.044 0.000 2.150 29 E HA -0.039 4.311 4.350 0.000 0.000 0.193 29 E C 0.674 177.305 176.600 0.052 0.000 0.985 29 E CA 1.051 57.475 56.400 0.040 0.000 0.814 29 E CB 0.016 29.730 29.700 0.023 0.000 0.752 29 E HN 0.583 nan 8.360 nan 0.000 0.466 30 S N -0.685 115.052 115.700 0.062 0.000 2.607 30 S HA 0.498 4.968 4.470 0.000 0.000 0.273 30 S C -1.107 173.574 174.600 0.134 0.000 1.148 30 S CA -1.130 57.101 58.200 0.052 0.000 0.833 30 S CB 1.174 64.356 63.200 -0.030 0.000 1.130 30 S HN 0.245 nan 8.310 nan 0.000 0.470 31 Y N -0.603 119.705 120.300 0.013 0.000 2.576 31 Y HA 0.763 5.313 4.550 0.001 0.000 0.346 31 Y C -0.395 175.514 175.900 0.015 0.000 1.018 31 Y CA -1.417 56.691 58.100 0.015 0.000 1.050 31 Y CB 1.106 39.581 38.460 0.025 0.000 1.280 31 Y HN 0.732 nan 8.280 nan 0.000 0.474 32 R N 1.909 122.471 120.500 0.104 0.000 2.389 32 R HA 0.692 5.032 4.340 0.000 0.000 0.295 32 R C -0.940 175.405 176.300 0.074 0.000 1.075 32 R CA -0.142 55.971 56.100 0.020 0.000 1.005 32 R CB 0.821 31.150 30.300 0.048 0.000 0.987 32 R HN 0.857 nan 8.270 nan 0.000 0.452 33 A N 4.018 126.821 122.820 -0.028 0.000 2.455 33 A HA 0.400 4.720 4.320 0.000 0.000 0.300 33 A C -0.629 176.978 177.584 0.040 0.000 1.040 33 A CA -0.845 51.220 52.037 0.047 0.000 0.697 33 A CB 1.145 20.140 19.000 -0.010 0.000 1.265 33 A HN 0.475 nan 8.150 nan 0.000 0.407 34 I N 1.861 122.465 120.570 0.058 0.000 2.588 34 I HA 0.425 4.595 4.170 0.000 0.000 0.283 34 I C 0.668 176.817 176.117 0.053 0.000 1.119 34 I CA 0.848 62.170 61.300 0.036 0.000 1.419 34 I CB 0.628 38.629 38.000 0.001 0.000 1.394 34 I HN 0.648 nan 8.210 nan 0.000 0.562 35 T N 4.998 119.607 114.554 0.092 0.000 2.868 35 T HA 0.579 4.929 4.350 0.000 0.000 0.306 35 T C -1.045 173.797 174.700 0.236 0.000 1.224 35 T CA -0.363 61.849 62.100 0.187 0.000 1.012 35 T CB 2.661 71.689 68.868 0.266 0.000 1.221 35 T HN 0.299 nan 8.240 nan 0.000 0.499 36 V N 1.726 121.851 119.914 0.352 0.000 2.823 36 V HA 0.532 4.653 4.120 0.000 0.000 0.312 36 V C -1.185 175.387 176.094 0.798 0.000 1.072 36 V CA -0.639 61.945 62.300 0.474 0.000 0.937 36 V CB 2.060 34.071 31.823 0.314 0.000 1.013 36 V HN 0.931 nan 8.190 nan 0.000 0.430 37 H N 3.666 123.049 119.070 0.521 0.000 2.459 37 H HA 0.311 4.867 4.556 0.000 0.000 0.332 37 H C 0.370 175.738 175.328 0.067 0.000 1.094 37 H CA -0.631 55.582 56.048 0.276 0.000 1.224 37 H CB 2.173 31.958 29.762 0.037 0.000 1.449 37 H HN 0.615 nan 8.280 nan 0.000 0.484 38 K N 1.970 122.164 120.400 -0.344 0.000 2.103 38 K HA -0.186 4.134 4.320 0.000 0.000 0.207 38 K C 0.855 177.205 176.600 -0.417 0.000 1.048 38 K CA 1.395 57.113 56.287 -0.948 0.000 0.930 38 K CB 0.109 31.918 32.500 -1.152 0.000 0.716 38 K HN 0.577 nan 8.250 nan 0.000 0.444 39 D N 0.914 121.181 120.400 -0.222 0.000 2.220 39 D HA -0.186 4.454 4.640 0.000 0.000 0.198 39 D C 0.571 176.789 176.300 -0.136 0.000 1.001 39 D CA 1.405 55.325 54.000 -0.132 0.000 0.875 39 D CB 0.100 40.879 40.800 -0.034 0.000 0.921 39 D HN 0.433 nan 8.370 nan 0.000 0.454 40 E N -1.404 118.712 120.200 -0.140 0.000 2.693 40 E HA 0.055 4.405 4.350 0.000 0.000 0.214 40 E C 1.222 177.531 176.600 -0.485 0.000 0.990 40 E CA 0.036 56.340 56.400 -0.161 0.000 1.047 40 E CB 0.614 30.342 29.700 0.046 0.000 1.039 40 E HN 0.228 nan 8.360 nan 0.000 0.475 41 T N -0.955 113.192 114.554 -0.679 0.000 2.962 41 T HA -0.074 4.276 4.350 0.000 0.000 0.270 41 T C 1.385 175.705 174.700 -0.633 0.000 1.088 41 T CA 0.774 62.165 62.100 -1.182 0.000 1.127 41 T CB 0.068 68.562 68.868 -0.624 0.000 0.883 41 T HN -0.045 nan 8.240 nan 0.000 0.493 42 E N 0.123 120.122 120.200 -0.336 0.000 2.474 42 E HA 0.286 4.637 4.350 0.000 0.000 0.195 42 E C 1.693 178.218 176.600 -0.124 0.000 1.039 42 E CA -0.191 56.119 56.400 -0.150 0.000 0.881 42 E CB -0.193 29.443 29.700 -0.106 0.000 0.970 42 E HN 0.536 nan 8.360 nan 0.000 0.486 43 M N -0.391 119.068 119.600 -0.235 0.000 2.108 43 M HA -0.188 4.292 4.480 0.000 0.000 0.257 43 M C 0.735 176.842 176.300 -0.322 0.000 1.071 43 M CA 1.755 56.843 55.300 -0.353 0.000 1.093 43 M CB -0.075 32.161 32.600 -0.607 0.000 1.345 43 M HN 0.048 nan 8.290 nan 0.000 0.403 44 F N -0.076 119.960 119.950 0.142 0.000 2.641 44 F HA 0.344 4.871 4.527 0.000 0.000 0.302 44 F C 1.015 176.872 175.800 0.095 0.000 1.098 44 F CA -0.762 57.315 58.000 0.128 0.000 1.318 44 F CB -0.281 38.818 39.000 0.165 0.000 1.035 44 F HN 0.005 nan 8.300 nan 0.000 0.551 45 A N 0.695 123.623 122.820 0.180 0.000 2.580 45 A HA 0.333 4.653 4.320 0.000 0.000 0.244 45 A C 1.557 179.209 177.584 0.115 0.000 1.045 45 A CA 0.985 53.097 52.037 0.124 0.000 0.761 45 A CB -0.763 18.274 19.000 0.062 0.000 0.962 45 A HN 0.981 nan 8.150 nan 0.000 0.512 46 G N 1.291 110.154 108.800 0.104 0.000 2.179 46 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 46 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 46 G C 0.093 175.047 174.900 0.090 0.000 0.977 46 G CA 0.451 45.601 45.100 0.082 0.000 0.641 46 G HN 0.823 nan 8.290 nan 0.000 0.533 47 L N 0.907 122.204 121.223 0.123 0.000 2.357 47 L HA 0.488 4.828 4.340 0.000 0.000 0.273 47 L C 0.722 177.644 176.870 0.087 0.000 1.080 47 L CA -1.038 53.871 54.840 0.114 0.000 0.803 47 L CB 0.846 43.002 42.059 0.162 0.000 1.174 47 L HN 0.061 nan 8.230 nan 0.000 0.443 48 E N 0.850 121.086 120.200 0.061 0.000 2.390 48 E HA 0.041 4.391 4.350 0.000 0.000 0.261 48 E C 0.843 177.469 176.600 0.043 0.000 1.076 48 E CA -0.060 56.365 56.400 0.043 0.000 0.905 48 E CB 1.089 30.804 29.700 0.025 0.000 0.984 48 E HN 0.606 nan 8.360 nan 0.000 0.427 49 T N 2.844 117.425 114.554 0.044 0.000 2.653 49 T HA -0.255 4.095 4.350 0.000 0.000 0.268 49 T C 1.688 176.460 174.700 0.121 0.000 1.035 49 T CA 2.174 64.315 62.100 0.068 0.000 1.154 49 T CB -0.179 68.736 68.868 0.078 0.000 0.862 49 T HN 0.535 nan 8.240 nan 0.000 0.441 50 R N 1.310 121.839 120.500 0.049 0.000 2.189 50 R HA -0.015 4.325 4.340 0.000 0.000 0.223 50 R C 1.286 177.618 176.300 0.053 0.000 1.092 50 R CA 1.504 57.597 56.100 -0.011 0.000 0.989 50 R CB -0.255 29.990 30.300 -0.092 0.000 0.876 50 R HN 0.286 nan 8.270 nan 0.000 0.457 51 D N 0.953 121.385 120.400 0.053 0.000 2.349 51 D HA 0.027 4.667 4.640 0.000 0.000 0.215 51 D C -0.182 176.126 176.300 0.014 0.000 1.016 51 D CA 0.481 54.513 54.000 0.053 0.000 0.870 51 D CB 0.220 41.055 40.800 0.057 0.000 0.917 51 D HN 0.246 nan 8.370 nan 0.000 0.524 52 K N 1.637 121.980 120.400 -0.095 0.000 2.379 52 K HA 0.077 4.397 4.320 0.000 0.000 0.284 52 K C -0.272 176.031 176.600 -0.494 0.000 1.044 52 K CA -0.116 55.853 56.287 -0.531 0.000 0.974 52 K CB 0.840 32.900 32.500 -0.734 0.000 0.962 52 K HN -0.176 nan 8.250 nan 0.000 0.474 53 D N 4.638 124.774 120.400 -0.441 0.000 2.441 53 D HA 0.195 4.835 4.640 0.000 0.000 0.231 53 D C -2.005 174.278 176.300 -0.029 0.000 1.073 53 D CA -2.633 51.338 54.000 -0.049 0.000 0.850 53 D CB 1.657 42.549 40.800 0.155 0.000 1.062 53 D HN 0.116 nan 8.370 nan 0.000 0.524 54 P HA -0.109 nan 4.420 nan 0.000 0.218 54 P C 0.955 178.254 177.300 -0.003 0.000 1.146 54 P CA 1.012 64.066 63.100 -0.077 0.000 0.813 54 P CB 0.246 31.875 31.700 -0.118 0.000 0.778 55 R N -0.419 120.093 120.500 0.020 0.000 2.237 55 R HA -0.030 4.311 4.340 0.000 0.000 0.219 55 R C 1.901 178.182 176.300 -0.032 0.000 1.080 55 R CA 0.844 56.923 56.100 -0.034 0.000 0.995 55 R CB -0.291 29.968 30.300 -0.069 0.000 0.875 55 R HN 0.301 nan 8.270 nan 0.000 0.462 56 K N -0.090 120.351 120.400 0.070 0.000 2.314 56 K HA 0.019 4.339 4.320 0.000 0.000 0.198 56 K C 1.734 178.340 176.600 0.011 0.000 1.045 56 K CA 1.225 57.557 56.287 0.076 0.000 0.988 56 K CB 0.468 33.101 32.500 0.221 0.000 0.783 56 K HN 0.153 nan 8.250 nan 0.000 0.484 57 S N -0.114 115.633 115.700 0.077 0.000 2.505 57 S HA 0.199 4.669 4.470 0.000 0.000 0.216 57 S C 0.772 175.322 174.600 -0.084 0.000 1.018 57 S CA -0.419 57.820 58.200 0.066 0.000 0.911 57 S CB 0.049 63.384 63.200 0.226 0.000 0.818 57 S HN 0.005 nan 8.310 nan 0.000 0.497 58 I N 3.508 123.975 120.570 -0.170 0.000 2.395 58 I HA 0.284 4.454 4.170 0.000 0.000 0.289 58 I C 0.141 176.048 176.117 -0.351 0.000 1.023 58 I CA -0.268 60.934 61.300 -0.164 0.000 1.350 58 I CB 0.604 38.538 38.000 -0.109 0.000 1.409 58 I HN 0.297 nan 8.210 nan 0.000 0.507 59 H N 5.915 124.927 119.070 -0.096 0.000 2.621 59 H HA 0.408 4.964 4.556 0.000 0.000 0.360 59 H C -1.013 174.287 175.328 -0.046 0.000 1.163 59 H CA -0.928 55.054 56.048 -0.109 0.000 1.194 59 H CB 2.617 32.236 29.762 -0.239 0.000 1.649 59 H HN 0.286 nan 8.280 nan 0.000 0.532 60 L N 3.135 124.405 121.223 0.079 0.000 2.277 60 L HA 0.290 4.631 4.340 0.000 0.000 0.284 60 L C -0.632 176.260 176.870 0.037 0.000 1.028 60 L CA -0.222 54.644 54.840 0.044 0.000 0.835 60 L CB 0.351 42.421 42.059 0.020 0.000 1.215 60 L HN 0.489 nan 8.230 nan 0.000 0.425 61 D N 2.721 123.122 120.400 0.002 0.000 2.299 61 D HA 0.381 5.021 4.640 0.000 0.000 0.243 61 D C -1.113 175.099 176.300 -0.146 0.000 0.982 61 D CA -0.320 53.639 54.000 -0.068 0.000 0.924 61 D CB 1.811 42.542 40.800 -0.114 0.000 1.238 61 D HN 0.459 nan 8.370 nan 0.000 0.484 62 D N 0.662 120.961 120.400 -0.169 0.000 2.280 62 D HA 0.350 4.990 4.640 0.000 0.000 0.236 62 D C -0.483 175.640 176.300 -0.295 0.000 1.082 62 D CA -0.228 53.654 54.000 -0.197 0.000 0.834 62 D CB 2.065 42.800 40.800 -0.109 0.000 1.100 62 D HN -0.090 nan 8.370 nan 0.000 0.486 63 V N 4.123 123.783 119.914 -0.424 0.000 2.735 63 V HA 0.366 4.486 4.120 0.000 0.000 0.310 63 V C -2.248 173.695 176.094 -0.253 0.000 1.061 63 V CA -1.849 60.182 62.300 -0.449 0.000 0.913 63 V CB 2.817 34.273 31.823 -0.612 0.000 1.005 63 V HN 0.391 nan 8.190 nan 0.000 0.428 64 P HA 0.153 nan 4.420 nan 0.000 0.271 64 P C -0.452 176.987 177.300 0.231 0.000 1.218 64 P CA 0.023 63.181 63.100 0.096 0.000 0.780 64 P CB 0.783 32.548 31.700 0.109 0.000 0.901 65 V N 4.927 124.984 119.914 0.239 0.000 2.529 65 V HA 0.073 4.193 4.120 0.000 0.000 0.292 65 V C -1.232 174.874 176.094 0.020 0.000 1.028 65 V CA -0.839 61.580 62.300 0.199 0.000 1.074 65 V CB -0.425 31.449 31.823 0.084 0.000 0.958 65 V HN 0.647 nan 8.190 nan 0.000 0.481 66 P HA 0.101 nan 4.420 nan 0.000 0.272 66 P C -0.148 177.006 177.300 -0.243 0.000 1.230 66 P CA -0.448 62.420 63.100 -0.387 0.000 0.788 66 P CB 0.667 31.632 31.700 -1.224 0.000 0.949 67 E N 0.722 120.815 120.200 -0.178 0.000 2.376 67 E HA 0.056 4.406 4.350 0.000 0.000 0.266 67 E C -0.632 175.891 176.600 -0.128 0.000 1.009 67 E CA -0.527 55.807 56.400 -0.110 0.000 0.902 67 E CB 0.326 29.988 29.700 -0.062 0.000 0.972 67 E HN 0.235 nan 8.360 nan 0.000 0.439 68 L N 4.904 126.072 121.223 -0.091 0.000 2.319 68 L HA 0.390 4.730 4.340 0.000 0.000 0.280 68 L C 0.119 176.966 176.870 -0.038 0.000 1.099 68 L CA 0.339 55.135 54.840 -0.073 0.000 0.828 68 L CB 1.035 43.058 42.059 -0.059 0.000 1.150 68 L HN 0.528 nan 8.230 nan 0.000 0.442 69 G N 4.496 113.282 108.800 -0.023 0.000 2.521 69 G HA2 0.596 4.556 3.960 0.000 0.000 0.323 69 G HA3 0.596 4.556 3.960 0.000 0.000 0.323 69 G C -2.852 172.054 174.900 0.010 0.000 1.211 69 G CA -1.608 43.493 45.100 0.003 0.000 0.979 69 G HN 0.531 nan 8.290 nan 0.000 0.490 70 P HA 0.189 nan 4.420 nan 0.000 0.265 70 P C 0.909 178.225 177.300 0.028 0.000 1.193 70 P CA 1.611 64.725 63.100 0.023 0.000 0.765 70 P CB 0.933 32.648 31.700 0.025 0.000 0.823 71 G N 1.245 110.063 108.800 0.030 0.000 2.168 71 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 71 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 71 G C -0.049 174.864 174.900 0.021 0.000 0.977 71 G CA -0.029 45.091 45.100 0.034 0.000 0.659 71 G HN 0.570 nan 8.290 nan 0.000 0.533 72 E N -0.493 119.713 120.200 0.011 0.000 2.281 72 E HA 0.783 5.133 4.350 0.000 0.000 0.262 72 E C 0.054 176.637 176.600 -0.028 0.000 0.933 72 E CA -0.373 56.016 56.400 -0.017 0.000 0.809 72 E CB 1.988 31.680 29.700 -0.013 0.000 1.242 72 E HN 0.759 nan 8.360 nan 0.000 0.418 73 A N 1.447 124.223 122.820 -0.072 0.000 2.454 73 A HA 0.646 4.966 4.320 0.000 0.000 0.302 73 A C -1.290 176.231 177.584 -0.106 0.000 1.079 73 A CA -0.650 51.339 52.037 -0.079 0.000 0.731 73 A CB 0.869 19.812 19.000 -0.096 0.000 1.299 73 A HN 0.488 nan 8.150 nan 0.000 0.413 74 L N 1.403 122.568 121.223 -0.095 0.000 2.309 74 L HA 0.656 4.996 4.340 0.000 0.000 0.282 74 L C -0.857 175.943 176.870 -0.116 0.000 1.036 74 L CA -0.782 53.989 54.840 -0.115 0.000 0.806 74 L CB 1.830 43.820 42.059 -0.115 0.000 1.220 74 L HN 0.458 nan 8.230 nan 0.000 0.429 75 V N 2.089 121.924 119.914 -0.132 0.000 2.588 75 V HA 0.531 4.651 4.120 0.000 0.000 0.304 75 V C 0.060 176.072 176.094 -0.137 0.000 1.042 75 V CA -0.854 61.370 62.300 -0.128 0.000 0.877 75 V CB 1.828 33.568 31.823 -0.139 0.000 0.996 75 V HN 0.819 nan 8.190 nan 0.000 0.425 76 A N 4.308 127.047 122.820 -0.135 0.000 2.350 76 A HA 0.590 4.910 4.320 0.000 0.000 0.293 76 A C -0.173 177.304 177.584 -0.178 0.000 1.231 76 A CA -0.227 51.717 52.037 -0.155 0.000 0.883 76 A CB 0.122 19.033 19.000 -0.149 0.000 1.133 76 A HN 0.785 nan 8.150 nan 0.000 0.533 77 V N 5.548 125.375 119.914 -0.146 0.000 2.389 77 V HA 0.045 4.165 4.120 0.000 0.000 0.264 77 V C 1.096 177.074 176.094 -0.192 0.000 1.049 77 V CA -0.270 61.958 62.300 -0.120 0.000 0.932 77 V CB 0.691 32.502 31.823 -0.021 0.000 1.011 77 V HN 0.974 nan 8.190 nan 0.000 0.475 78 M N 3.066 122.466 119.600 -0.332 0.000 2.334 78 M HA 0.280 4.760 4.480 0.000 0.000 0.266 78 M C 0.725 176.921 176.300 -0.174 0.000 1.082 78 M CA 0.893 55.914 55.300 -0.465 0.000 1.141 78 M CB -0.282 31.566 32.600 -1.255 0.000 1.380 78 M HN 0.752 nan 8.290 nan 0.000 0.440 79 A N -1.185 121.614 122.820 -0.035 0.000 2.612 79 A HA 0.659 4.979 4.320 0.000 0.000 0.293 79 A C -0.571 177.059 177.584 0.076 0.000 1.075 79 A CA -0.414 51.658 52.037 0.058 0.000 0.680 79 A CB 1.593 20.679 19.000 0.143 0.000 1.279 79 A HN 0.132 nan 8.150 nan 0.000 0.411 80 S N -0.735 115.008 115.700 0.072 0.000 2.973 80 S HA 0.924 5.395 4.470 0.000 0.000 0.317 80 S C -0.607 174.024 174.600 0.052 0.000 1.196 80 S CA 0.458 58.701 58.200 0.072 0.000 0.894 80 S CB 1.209 64.444 63.200 0.058 0.000 1.292 80 S HN 2.526 nan 8.310 nan 0.000 0.614 81 S N -0.080 115.637 115.700 0.028 0.000 2.596 81 S HA 0.678 5.148 4.470 0.000 0.000 0.270 81 S C -1.608 172.977 174.600 -0.025 0.000 1.155 81 S CA -0.619 57.588 58.200 0.011 0.000 0.827 81 S CB 0.905 64.113 63.200 0.013 0.000 1.130 81 S HN 0.765 nan 8.310 nan 0.000 0.467 82 V N 3.138 123.028 119.914 -0.041 0.000 2.432 82 V HA 0.502 4.623 4.120 0.000 0.000 0.275 82 V C -0.063 175.958 176.094 -0.122 0.000 1.043 82 V CA -0.606 61.645 62.300 -0.082 0.000 0.925 82 V CB 0.736 32.508 31.823 -0.085 0.000 0.985 82 V HN 0.838 nan 8.190 nan 0.000 0.466 83 N N 2.265 120.887 118.700 -0.130 0.000 2.362 83 N HA 0.379 5.119 4.740 0.000 0.000 0.299 83 N C 0.646 176.061 175.510 -0.158 0.000 1.170 83 N CA -0.628 52.328 53.050 -0.156 0.000 0.825 83 N CB 1.823 40.272 38.487 -0.064 0.000 1.299 83 N HN 0.574 nan 8.380 nan 0.000 0.502 84 Y N 1.015 121.262 120.300 -0.088 0.000 2.151 84 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 84 Y C 2.353 178.115 175.900 -0.231 0.000 1.166 84 Y CA 1.553 59.539 58.100 -0.191 0.000 1.163 84 Y CB -0.036 38.364 38.460 -0.101 0.000 0.974 84 Y HN 0.619 nan 8.280 nan 0.000 0.511 85 N N -0.117 118.624 118.700 0.068 0.000 2.205 85 N HA -0.164 4.577 4.740 0.000 0.000 0.186 85 N C 1.441 176.985 175.510 0.057 0.000 1.015 85 N CA 1.848 54.895 53.050 -0.004 0.000 0.862 85 N CB -0.990 37.292 38.487 -0.341 0.000 0.986 85 N HN 0.196 nan 8.380 nan 0.000 0.429 86 S N 0.271 115.958 115.700 -0.022 0.000 2.368 86 S HA -0.005 4.465 4.470 0.000 0.000 0.224 86 S C 2.165 176.716 174.600 -0.082 0.000 1.029 86 S CA 0.995 59.161 58.200 -0.057 0.000 0.988 86 S CB -0.377 62.760 63.200 -0.105 0.000 0.838 86 S HN 0.225 nan 8.310 nan 0.000 0.462 87 V N 2.195 122.038 119.914 -0.117 0.000 2.307 87 V HA -0.170 3.950 4.120 0.000 0.000 0.245 87 V C 2.274 178.264 176.094 -0.173 0.000 1.045 87 V CA 1.600 63.796 62.300 -0.173 0.000 1.024 87 V CB -0.847 30.880 31.823 -0.160 0.000 0.651 87 V HN 0.530 nan 8.190 nan 0.000 0.449 88 H N 0.163 119.249 119.070 0.027 0.000 2.422 88 H HA -0.141 4.415 4.556 0.000 0.000 0.298 88 H C 2.633 177.974 175.328 0.022 0.000 1.098 88 H CA 2.092 58.164 56.048 0.041 0.000 1.315 88 H CB -0.571 29.260 29.762 0.115 0.000 1.382 88 H HN 0.560 nan 8.280 nan 0.000 0.523 89 T N -0.853 113.784 114.554 0.139 0.000 2.951 89 T HA -0.064 4.286 4.350 0.000 0.000 0.268 89 T C 2.297 176.844 174.700 -0.255 0.000 1.073 89 T CA 1.191 63.300 62.100 0.015 0.000 1.134 89 T CB -0.187 68.695 68.868 0.024 0.000 0.884 89 T HN 0.166 nan 8.240 nan 0.000 0.479 90 S N 1.542 117.080 115.700 -0.271 0.000 2.374 90 S HA -0.027 4.443 4.470 0.000 0.000 0.227 90 S C 1.746 175.993 174.600 -0.589 0.000 1.037 90 S CA 1.643 59.615 58.200 -0.380 0.000 1.024 90 S CB -0.479 62.567 63.200 -0.257 0.000 0.861 90 S HN 0.854 nan 8.310 nan 0.000 0.456 91 I N -2.920 117.381 120.570 -0.449 0.000 3.928 91 I HA 0.346 4.516 4.170 0.000 0.000 0.335 91 I C -0.507 175.615 176.117 0.007 0.000 1.325 91 I CA -0.269 60.840 61.300 -0.317 0.000 1.107 91 I CB -0.352 37.400 38.000 -0.413 0.000 1.014 91 I HN 0.090 nan 8.210 nan 0.000 0.400 92 F N 0.785 120.862 119.950 0.211 0.000 3.090 92 F HA -0.227 4.300 4.527 0.000 0.000 0.282 92 F C 0.382 176.282 175.800 0.167 0.000 0.923 92 F CA 0.605 58.727 58.000 0.203 0.000 0.977 92 F CB -2.342 36.800 39.000 0.237 0.000 0.954 92 F HN 0.424 nan 8.300 nan 0.000 0.695 93 E N 1.200 121.545 120.200 0.241 0.000 2.195 93 E HA 0.238 4.588 4.350 0.000 0.000 0.271 93 E C -1.338 175.344 176.600 0.137 0.000 0.923 93 E CA -1.883 54.626 56.400 0.182 0.000 0.790 93 E CB 1.539 31.327 29.700 0.146 0.000 1.155 93 E HN -0.136 nan 8.360 nan 0.000 0.402 94 P HA -0.038 nan 4.420 nan 0.000 0.219 94 P C 0.114 177.492 177.300 0.131 0.000 1.150 94 P CA 1.041 64.198 63.100 0.096 0.000 0.814 94 P CB 0.723 32.460 31.700 0.062 0.000 0.787 95 L N -1.199 120.110 121.223 0.142 0.000 2.327 95 L HA 0.348 4.688 4.340 0.000 0.000 0.258 95 L C 0.628 177.623 176.870 0.209 0.000 1.024 95 L CA -1.219 53.716 54.840 0.157 0.000 0.825 95 L CB 1.975 44.102 42.059 0.112 0.000 1.386 95 L HN -0.151 nan 8.230 nan 0.000 0.417 96 S N -1.595 114.256 115.700 0.252 0.000 2.584 96 S HA 0.024 4.494 4.470 0.000 0.000 0.270 96 S C 1.102 175.798 174.600 0.160 0.000 1.346 96 S CA 0.118 58.524 58.200 0.344 0.000 1.018 96 S CB 1.093 64.558 63.200 0.443 0.000 0.899 96 S HN 0.813 nan 8.310 nan 0.000 0.542 97 T N -0.560 114.016 114.554 0.037 0.000 2.915 97 T HA -0.064 4.287 4.350 0.000 0.000 0.269 97 T C 1.312 175.891 174.700 -0.202 0.000 1.071 97 T CA 0.907 62.875 62.100 -0.222 0.000 1.132 97 T CB -0.898 67.788 68.868 -0.304 0.000 0.878 97 T HN 0.573 nan 8.240 nan 0.000 0.479 98 F N 2.449 122.411 119.950 0.020 0.000 2.161 98 F HA 0.065 4.592 4.527 0.000 0.000 0.300 98 F C 2.868 178.653 175.800 -0.025 0.000 1.089 98 F CA 0.986 58.968 58.000 -0.030 0.000 1.282 98 F CB -1.105 37.888 39.000 -0.013 0.000 1.010 98 F HN 0.313 nan 8.300 nan 0.000 0.485 99 G N -0.003 108.902 108.800 0.175 0.000 2.586 99 G HA2 -0.378 3.582 3.960 0.000 0.000 0.218 99 G HA3 -0.378 3.582 3.960 0.000 0.000 0.218 99 G C 1.600 176.544 174.900 0.072 0.000 1.216 99 G CA 1.142 46.305 45.100 0.105 0.000 0.786 99 G HN 0.370 nan 8.290 nan 0.000 0.583 100 F N 1.261 121.181 119.950 -0.050 0.000 2.126 100 F HA -0.049 4.478 4.527 0.000 0.000 0.299 100 F C 2.571 178.340 175.800 -0.051 0.000 1.096 100 F CA 1.417 59.379 58.000 -0.064 0.000 1.255 100 F CB -0.175 38.740 39.000 -0.141 0.000 0.997 100 F HN 0.059 nan 8.300 nan 0.000 0.479 101 L N -0.146 121.096 121.223 0.031 0.000 2.083 101 L HA -0.221 4.119 4.340 0.000 0.000 0.209 101 L C 2.347 179.186 176.870 -0.050 0.000 1.083 101 L CA 1.688 56.503 54.840 -0.042 0.000 0.752 101 L CB -0.808 41.167 42.059 -0.139 0.000 0.899 101 L HN 0.219 nan 8.230 nan 0.000 0.433 102 E N -0.099 120.083 120.200 -0.030 0.000 2.047 102 E HA -0.185 4.165 4.350 0.000 0.000 0.191 102 E C 2.388 178.935 176.600 -0.089 0.000 0.987 102 E CA 0.991 57.370 56.400 -0.035 0.000 0.799 102 E CB 0.007 29.702 29.700 -0.009 0.000 0.752 102 E HN 0.399 nan 8.360 nan 0.000 0.449 103 R N -0.307 120.109 120.500 -0.140 0.000 2.075 103 R HA -0.132 4.208 4.340 0.000 0.000 0.232 103 R C 2.256 178.420 176.300 -0.226 0.000 1.126 103 R CA 1.188 57.185 56.100 -0.172 0.000 0.963 103 R CB -0.346 29.849 30.300 -0.176 0.000 0.858 103 R HN 0.246 nan 8.270 nan 0.000 0.435 104 Y N 1.115 121.120 120.300 -0.492 0.000 2.373 104 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 104 Y C 2.186 177.963 175.900 -0.205 0.000 1.129 104 Y CA 1.130 58.968 58.100 -0.436 0.000 1.226 104 Y CB -0.337 37.707 38.460 -0.694 0.000 1.000 104 Y HN 0.062 nan 8.280 nan 0.000 0.549 105 G N 0.174 108.907 108.800 -0.112 0.000 2.479 105 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 105 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 105 G C 1.694 176.513 174.900 -0.136 0.000 1.115 105 G CA 0.596 45.652 45.100 -0.073 0.000 0.757 105 G HN 0.371 nan 8.290 nan 0.000 0.560 106 R N -0.201 120.196 120.500 -0.172 0.000 2.235 106 R HA 0.070 4.410 4.340 0.000 0.000 0.213 106 R C 2.426 178.613 176.300 -0.189 0.000 1.059 106 R CA 0.409 56.419 56.100 -0.150 0.000 0.997 106 R CB -0.299 29.925 30.300 -0.127 0.000 0.884 106 R HN 0.307 nan 8.270 nan 0.000 0.462 107 V N 0.734 120.458 119.914 -0.318 0.000 2.255 107 V HA -0.203 3.917 4.120 0.000 0.000 0.247 107 V C 1.157 177.123 176.094 -0.214 0.000 1.051 107 V CA 1.959 64.047 62.300 -0.353 0.000 1.018 107 V CB -0.210 31.160 31.823 -0.755 0.000 0.641 107 V HN 0.505 nan 8.190 nan 0.000 0.445 108 S N -2.934 112.659 115.700 -0.178 0.000 2.643 108 S HA 0.304 4.774 4.470 0.000 0.000 0.270 108 S C 0.038 174.611 174.600 -0.046 0.000 1.166 108 S CA -0.436 57.712 58.200 -0.087 0.000 0.815 108 S CB 1.370 64.534 63.200 -0.059 0.000 1.139 108 S HN 0.093 nan 8.310 nan 0.000 0.472 109 D N 0.103 120.493 120.400 -0.017 0.000 2.144 109 D HA -0.003 4.638 4.640 0.000 0.000 0.200 109 D C 1.653 177.970 176.300 0.028 0.000 0.978 109 D CA 0.950 54.951 54.000 0.001 0.000 0.833 109 D CB -0.215 40.585 40.800 0.001 0.000 0.961 109 D HN 0.276 nan 8.370 nan 0.000 0.470 110 L N 0.780 122.030 121.223 0.045 0.000 2.156 110 L HA 0.046 4.386 4.340 0.000 0.000 0.208 110 L C 2.349 179.328 176.870 0.182 0.000 1.095 110 L CA 0.727 55.621 54.840 0.090 0.000 0.770 110 L CB -1.117 40.998 42.059 0.092 0.000 0.914 110 L HN -0.096 nan 8.230 nan 0.000 0.439 111 A N -0.886 122.027 122.820 0.155 0.000 1.969 111 A HA -0.232 4.088 4.320 0.000 0.000 0.218 111 A C 2.408 180.138 177.584 0.243 0.000 1.169 111 A CA 1.630 53.811 52.037 0.239 0.000 0.635 111 A CB -0.391 18.555 19.000 -0.089 0.000 0.810 111 A HN 0.349 nan 8.150 nan 0.000 0.445 112 K N -0.292 120.173 120.400 0.108 0.000 2.217 112 K HA -0.056 4.264 4.320 0.000 0.000 0.202 112 K C 2.078 178.733 176.600 0.092 0.000 1.051 112 K CA 0.738 57.068 56.287 0.071 0.000 0.952 112 K CB -0.122 32.389 32.500 0.018 0.000 0.736 112 K HN 0.454 nan 8.250 nan 0.000 0.453 113 R N -0.607 119.955 120.500 0.102 0.000 2.133 113 R HA -0.198 4.142 4.340 0.000 0.000 0.247 113 R C 1.774 178.146 176.300 0.121 0.000 1.151 113 R CA 2.067 58.219 56.100 0.087 0.000 0.971 113 R CB -0.525 29.782 30.300 0.012 0.000 0.866 113 R HN 0.443 nan 8.270 nan 0.000 0.447 114 H N -0.756 118.421 119.070 0.178 0.000 2.547 114 H HA -0.002 4.554 4.556 0.000 0.000 0.272 114 H C 0.158 175.397 175.328 -0.149 0.000 0.989 114 H CA 0.533 56.556 56.048 -0.042 0.000 1.214 114 H CB -0.018 29.736 29.762 -0.013 0.000 1.389 114 H HN 0.048 nan 8.280 nan 0.000 0.577 115 D N 1.071 121.490 120.400 0.031 0.000 2.468 115 D HA 0.182 4.822 4.640 0.000 0.000 0.218 115 D C -0.652 175.610 176.300 -0.063 0.000 1.155 115 D CA -0.044 53.949 54.000 -0.012 0.000 0.924 115 D CB -0.235 40.569 40.800 0.006 0.000 1.029 115 D HN 0.201 nan 8.370 nan 0.000 0.515 116 L N 3.360 124.511 121.223 -0.119 0.000 2.303 116 L HA 0.476 4.816 4.340 0.000 0.000 0.256 116 L C -1.652 175.116 176.870 -0.170 0.000 1.034 116 L CA -2.205 52.483 54.840 -0.253 0.000 0.832 116 L CB 2.096 43.776 42.059 -0.633 0.000 1.403 116 L HN 0.005 nan 8.230 nan 0.000 0.419 117 P HA -0.010 nan 4.420 nan 0.000 0.233 117 P C -1.177 176.102 177.300 -0.035 0.000 1.167 117 P CA 0.891 63.883 63.100 -0.180 0.000 0.770 117 P CB -0.016 31.612 31.700 -0.120 0.000 0.837 118 Y N -2.874 117.502 120.300 0.127 0.000 2.536 118 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 118 Y C -0.634 175.489 175.900 0.371 0.000 1.000 118 Y CA -1.876 56.379 58.100 0.259 0.000 1.051 118 Y CB 0.907 39.395 38.460 0.047 0.000 1.259 118 Y HN -0.173 nan 8.280 nan 0.000 0.468 119 H N 2.128 121.419 119.070 0.368 0.000 2.800 119 H HA 0.600 5.156 4.556 0.000 0.000 0.322 119 H C -1.595 173.789 175.328 0.093 0.000 0.979 119 H CA -0.978 55.083 56.048 0.021 0.000 1.277 119 H CB 1.404 30.947 29.762 -0.364 0.000 1.484 119 H HN 0.752 nan 8.280 nan 0.000 0.512 120 V N 6.644 126.717 119.914 0.265 0.000 2.555 120 V HA 0.066 4.186 4.120 0.000 0.000 0.286 120 V C 0.402 176.427 176.094 -0.114 0.000 1.044 120 V CA 0.017 62.390 62.300 0.123 0.000 1.026 120 V CB 0.590 32.568 31.823 0.258 0.000 0.981 120 V HN 0.553 nan 8.190 nan 0.000 0.480 121 I N 2.719 123.165 120.570 -0.207 0.000 2.947 121 I HA 0.927 5.097 4.170 0.000 0.000 0.314 121 I C 0.453 176.398 176.117 -0.287 0.000 1.028 121 I CA 0.300 61.387 61.300 -0.355 0.000 1.077 121 I CB 1.888 39.699 38.000 -0.316 0.000 1.274 121 I HN 0.895 nan 8.210 nan 0.000 0.485 122 G N 1.947 110.540 108.800 -0.344 0.000 3.187 122 G HA2 0.016 3.976 3.960 0.000 0.000 0.682 122 G HA3 0.016 3.976 3.960 0.000 0.000 0.682 122 G C -0.477 174.009 174.900 -0.689 0.000 1.266 122 G CA -0.354 44.526 45.100 -0.367 0.000 0.902 122 G HN 0.528 nan 8.290 nan 0.000 0.589 123 S N 1.230 116.661 115.700 -0.447 0.000 2.749 123 S HA 0.393 4.863 4.470 0.000 0.000 0.246 123 S C -0.109 174.524 174.600 0.054 0.000 1.023 123 S CA -0.192 57.773 58.200 -0.390 0.000 1.012 123 S CB 0.531 63.627 63.200 -0.174 0.000 0.942 123 S HN 0.654 nan 8.310 nan 0.000 0.531 124 D N 1.448 121.912 120.400 0.106 0.000 2.661 124 D HA 0.712 5.353 4.640 0.000 0.000 0.228 124 D C -1.060 175.434 176.300 0.322 0.000 1.183 124 D CA -0.413 53.747 54.000 0.265 0.000 0.844 124 D CB 2.472 43.340 40.800 0.115 0.000 1.555 124 D HN 0.174 nan 8.370 nan 0.000 0.453 125 L N -1.504 119.876 121.223 0.262 0.000 2.710 125 L HA 0.946 5.286 4.340 0.000 0.000 0.260 125 L C -1.978 174.957 176.870 0.109 0.000 0.993 125 L CA -0.961 53.993 54.840 0.190 0.000 0.877 125 L CB 1.508 43.713 42.059 0.243 0.000 1.461 125 L HN 0.393 nan 8.230 nan 0.000 0.413 126 A N 0.017 122.905 122.820 0.114 0.000 2.398 126 A HA 1.058 5.378 4.320 0.000 0.000 0.301 126 A C -0.165 177.496 177.584 0.129 0.000 1.041 126 A CA 0.254 52.388 52.037 0.161 0.000 0.711 126 A CB 1.294 20.447 19.000 0.256 0.000 1.240 126 A HN 2.025 nan 8.150 nan 0.000 0.420 127 G N -0.541 108.328 108.800 0.115 0.000 2.450 127 G HA2 0.571 4.531 3.960 0.000 0.000 0.273 127 G HA3 0.571 4.531 3.960 0.000 0.000 0.273 127 G C -1.733 173.167 174.900 0.000 0.000 1.221 127 G CA 0.209 45.246 45.100 -0.104 0.000 0.900 127 G HN 1.385 nan 8.290 nan 0.000 0.483 128 V N 0.553 120.410 119.914 -0.096 0.000 2.588 128 V HA 0.529 4.649 4.120 0.000 0.000 0.304 128 V C 0.230 176.296 176.094 -0.047 0.000 1.042 128 V CA -0.783 61.503 62.300 -0.024 0.000 0.877 128 V CB 1.515 33.316 31.823 -0.038 0.000 0.996 128 V HN 0.661 nan 8.190 nan 0.000 0.425 129 V N 5.780 125.684 119.914 -0.015 0.000 2.529 129 V HA 0.079 4.199 4.120 0.000 0.000 0.292 129 V C 1.019 177.105 176.094 -0.014 0.000 1.028 129 V CA 0.582 62.867 62.300 -0.024 0.000 1.074 129 V CB 0.787 32.624 31.823 0.023 0.000 0.958 129 V HN 0.781 nan 8.190 nan 0.000 0.481 130 L N 4.046 125.246 121.223 -0.038 0.000 2.269 130 L HA 0.334 4.674 4.340 0.000 0.000 0.200 130 L C 1.170 178.028 176.870 -0.020 0.000 1.069 130 L CA 0.645 55.464 54.840 -0.035 0.000 0.804 130 L CB 0.310 42.332 42.059 -0.062 0.000 0.987 130 L HN 0.565 nan 8.230 nan 0.000 0.468 131 R N -1.457 119.028 120.500 -0.025 0.000 2.566 131 R HA 0.352 4.692 4.340 0.000 0.000 0.271 131 R C -1.362 174.933 176.300 -0.010 0.000 1.071 131 R CA -0.258 55.832 56.100 -0.016 0.000 0.915 131 R CB 2.162 32.443 30.300 -0.032 0.000 1.228 131 R HN -0.277 nan 8.270 nan 0.000 0.449 132 T N 1.532 116.093 114.554 0.011 0.000 2.824 132 T HA 0.547 4.897 4.350 0.000 0.000 0.282 132 T C -0.073 174.639 174.700 0.020 0.000 0.993 132 T CA -0.370 61.748 62.100 0.030 0.000 0.967 132 T CB 1.489 70.397 68.868 0.066 0.000 0.960 132 T HN 0.709 nan 8.240 nan 0.000 0.441 133 G N 3.597 112.408 108.800 0.018 0.000 2.563 133 G HA2 0.536 4.497 3.960 0.000 0.000 0.283 133 G HA3 0.536 4.497 3.960 0.000 0.000 0.283 133 G C -2.650 172.263 174.900 0.022 0.000 1.309 133 G CA -1.352 43.755 45.100 0.012 0.000 1.022 133 G HN 0.441 nan 8.290 nan 0.000 0.501 134 P HA 0.256 nan 4.420 nan 0.000 0.267 134 P C 0.801 178.117 177.300 0.026 0.000 1.205 134 P CA 1.395 64.507 63.100 0.020 0.000 0.765 134 P CB 1.140 32.849 31.700 0.015 0.000 0.828 135 G N 1.520 110.336 108.800 0.026 0.000 2.213 135 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 135 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 135 G C 0.045 174.967 174.900 0.038 0.000 0.991 135 G CA -0.254 44.862 45.100 0.028 0.000 0.629 135 G HN 0.508 nan 8.290 nan 0.000 0.517 136 V N 2.114 122.059 119.914 0.051 0.000 2.439 136 V HA 0.339 4.459 4.120 0.000 0.000 0.271 136 V C 0.910 177.040 176.094 0.060 0.000 1.040 136 V CA 0.481 62.829 62.300 0.080 0.000 1.002 136 V CB 1.323 33.211 31.823 0.108 0.000 1.000 136 V HN 0.385 nan 8.190 nan 0.000 0.477 137 N N 3.482 122.203 118.700 0.035 0.000 2.239 137 N HA 0.150 4.890 4.740 0.000 0.000 0.208 137 N C 1.609 177.063 175.510 -0.094 0.000 1.200 137 N CA 0.730 53.771 53.050 -0.015 0.000 0.895 137 N CB 1.024 39.495 38.487 -0.026 0.000 1.085 137 N HN 0.661 nan 8.380 nan 0.000 0.500 138 A N -0.205 122.520 122.820 -0.159 0.000 2.067 138 A HA 0.106 4.426 4.320 0.000 0.000 0.217 138 A C 0.009 177.080 177.584 -0.855 0.000 1.156 138 A CA 0.580 52.314 52.037 -0.505 0.000 0.683 138 A CB -0.091 18.583 19.000 -0.543 0.000 0.808 138 A HN 0.254 nan 8.150 nan 0.000 0.455 139 W N -0.781 120.550 121.300 0.052 0.000 2.950 139 W HA 0.576 5.237 4.660 0.001 0.000 0.340 139 W C -0.217 176.320 176.519 0.029 0.000 1.139 139 W CA -0.669 56.705 57.345 0.048 0.000 1.188 139 W CB 1.060 30.548 29.460 0.046 0.000 1.426 139 W HN 0.276 nan 8.180 nan 0.000 0.531 140 Q N 1.128 121.095 119.800 0.279 0.000 2.456 140 Q HA 0.820 5.160 4.340 0.000 0.000 0.284 140 Q C -0.713 175.372 176.000 0.141 0.000 1.061 140 Q CA -1.228 54.669 55.803 0.158 0.000 0.799 140 Q CB 1.872 30.667 28.738 0.095 0.000 1.445 140 Q HN 0.559 nan 8.270 nan 0.000 0.411 141 A N 0.256 123.129 122.820 0.088 0.000 2.561 141 A HA 0.408 4.728 4.320 0.000 0.000 0.234 141 A C 1.299 178.926 177.584 0.071 0.000 1.055 141 A CA 1.330 53.404 52.037 0.062 0.000 0.756 141 A CB -0.977 18.046 19.000 0.037 0.000 0.986 141 A HN 1.757 nan 8.150 nan 0.000 0.505 142 G N 1.464 110.303 108.800 0.065 0.000 2.268 142 G HA2 -0.210 3.750 3.960 0.000 0.000 0.240 142 G HA3 -0.210 3.750 3.960 0.000 0.000 0.240 142 G C 0.042 175.009 174.900 0.112 0.000 1.010 142 G CA 0.384 45.531 45.100 0.079 0.000 0.618 142 G HN 0.878 nan 8.290 nan 0.000 0.516 143 D N 1.975 122.460 120.400 0.141 0.000 2.458 143 D HA 0.404 5.044 4.640 0.000 0.000 0.243 143 D C 0.596 176.994 176.300 0.162 0.000 1.146 143 D CA 0.422 54.541 54.000 0.198 0.000 0.877 143 D CB 0.594 41.602 40.800 0.347 0.000 1.176 143 D HN 0.536 nan 8.370 nan 0.000 0.461 144 E N 1.109 121.416 120.200 0.178 0.000 2.130 144 E HA 0.358 4.708 4.350 0.000 0.000 0.284 144 E C -0.273 176.399 176.600 0.120 0.000 1.018 144 E CA -0.637 55.878 56.400 0.192 0.000 0.817 144 E CB 1.151 30.968 29.700 0.194 0.000 1.078 144 E HN 0.239 nan 8.360 nan 0.000 0.396 145 V N 0.359 120.313 119.914 0.067 0.000 3.040 145 V HA 0.742 4.863 4.120 0.000 0.000 0.312 145 V C -0.073 175.984 176.094 -0.063 0.000 1.115 145 V CA -1.003 61.242 62.300 -0.092 0.000 0.998 145 V CB 1.530 33.163 31.823 -0.316 0.000 1.042 145 V HN 0.391 nan 8.190 nan 0.000 0.433 146 V N -0.713 119.127 119.914 -0.124 0.000 3.166 146 V HA 1.078 5.198 4.120 0.000 0.000 0.317 146 V C 0.152 176.158 176.094 -0.148 0.000 1.136 146 V CA -0.413 61.835 62.300 -0.087 0.000 1.035 146 V CB 1.490 33.280 31.823 -0.055 0.000 1.110 146 V HN 2.022 nan 8.190 nan 0.000 0.450 147 A N 0.261 123.022 122.820 -0.098 0.000 2.371 147 A HA 0.728 5.048 4.320 0.000 0.000 0.311 147 A C -0.803 176.795 177.584 0.022 0.000 1.068 147 A CA -0.563 51.381 52.037 -0.155 0.000 0.744 147 A CB 0.851 19.605 19.000 -0.409 0.000 1.239 147 A HN 1.254 nan 8.150 nan 0.000 0.435 148 H N 0.939 119.975 119.070 -0.056 0.000 2.615 148 H HA 0.270 4.827 4.556 0.000 0.000 0.363 148 H C 1.256 176.592 175.328 0.014 0.000 1.148 148 H CA -0.176 55.891 56.048 0.030 0.000 1.401 148 H CB 1.175 31.006 29.762 0.115 0.000 1.461 148 H HN 0.759 nan 8.280 nan 0.000 0.588 149 C N 3.973 123.070 119.300 -0.338 0.000 2.697 149 C HA 0.342 4.803 4.460 0.000 0.000 0.267 149 C C 0.567 175.314 174.990 -0.404 0.000 1.278 149 C CA -0.818 58.111 59.018 -0.147 0.000 1.708 149 C CB -1.703 26.000 27.740 -0.061 0.000 1.860 149 C HN 0.517 nan 8.230 nan 0.000 0.589 150 L N 2.327 123.117 121.223 -0.721 0.000 2.276 150 L HA 0.535 4.875 4.340 0.000 0.000 0.286 150 L C 0.068 176.800 176.870 -0.229 0.000 1.061 150 L CA 0.199 54.782 54.840 -0.428 0.000 0.807 150 L CB 1.077 42.974 42.059 -0.270 0.000 1.177 150 L HN 0.273 nan 8.230 nan 0.000 0.429 151 S N 5.478 121.076 115.700 -0.169 0.000 2.498 151 S HA 0.782 5.252 4.470 0.000 0.000 0.317 151 S C -0.792 173.757 174.600 -0.084 0.000 1.090 151 S CA -0.509 57.621 58.200 -0.115 0.000 1.089 151 S CB 0.718 63.870 63.200 -0.081 0.000 0.997 151 S HN 0.681 nan 8.310 nan 0.000 0.470 152 V N 3.067 122.950 119.914 -0.052 0.000 2.769 152 V HA 0.705 4.825 4.120 0.000 0.000 0.312 152 V C 0.463 176.567 176.094 0.017 0.000 1.061 152 V CA -0.759 61.535 62.300 -0.011 0.000 0.931 152 V CB 1.780 33.602 31.823 -0.001 0.000 1.010 152 V HN 0.755 nan 8.190 nan 0.000 0.433 153 E N 1.977 122.211 120.200 0.057 0.000 2.166 153 E HA 0.212 4.562 4.350 0.000 0.000 0.192 153 E C 1.161 177.810 176.600 0.081 0.000 0.967 153 E CA 0.659 57.109 56.400 0.084 0.000 0.840 153 E CB -0.112 29.666 29.700 0.131 0.000 0.795 153 E HN 0.780 nan 8.360 nan 0.000 0.470 154 L N 1.567 122.844 121.223 0.090 0.000 3.737 154 L HA -0.277 4.063 4.340 0.000 0.000 0.418 154 L C 1.370 178.405 176.870 0.275 0.000 1.216 154 L CA 0.611 55.541 54.840 0.149 0.000 0.915 154 L CB -1.620 40.401 42.059 -0.065 0.000 1.834 154 L HN 0.187 nan 8.230 nan 0.000 0.943 155 E N 0.345 120.651 120.200 0.177 0.000 2.112 155 E HA -0.082 4.268 4.350 0.000 0.000 0.190 155 E C 1.336 178.002 176.600 0.110 0.000 0.979 155 E CA 0.795 57.276 56.400 0.135 0.000 0.814 155 E CB 0.290 30.044 29.700 0.090 0.000 0.762 155 E HN 0.490 nan 8.360 nan 0.000 0.460 156 S N -0.218 115.553 115.700 0.119 0.000 2.576 156 S HA 0.008 4.478 4.470 0.000 0.000 0.276 156 S C 1.204 175.846 174.600 0.069 0.000 1.339 156 S CA 0.202 58.449 58.200 0.079 0.000 1.039 156 S CB 1.353 64.607 63.200 0.089 0.000 0.902 156 S HN 0.344 nan 8.310 nan 0.000 0.516 157 S N 2.549 118.229 115.700 -0.034 0.000 2.453 157 S HA -0.081 4.389 4.470 0.000 0.000 0.231 157 S C 1.124 175.769 174.600 0.076 0.000 1.005 157 S CA 0.961 59.091 58.200 -0.118 0.000 0.949 157 S CB -0.573 62.547 63.200 -0.133 0.000 0.774 157 S HN 0.792 nan 8.310 nan 0.000 0.510 158 D N 2.572 123.030 120.400 0.097 0.000 2.172 158 D HA -0.083 4.558 4.640 0.000 0.000 0.196 158 D C 1.774 178.161 176.300 0.145 0.000 0.999 158 D CA 1.662 55.725 54.000 0.104 0.000 0.856 158 D CB -0.823 40.030 40.800 0.088 0.000 0.934 158 D HN 0.631 nan 8.370 nan 0.000 0.453 159 G N -1.457 107.472 108.800 0.216 0.000 3.189 159 G HA2 -0.054 3.906 3.960 0.000 0.000 0.225 159 G HA3 -0.054 3.906 3.960 0.000 0.000 0.225 159 G C 0.805 175.778 174.900 0.122 0.000 1.159 159 G CA -0.291 44.903 45.100 0.156 0.000 0.763 159 G HN 0.405 nan 8.290 nan 0.000 0.549 160 H N -0.189 118.909 119.070 0.046 0.000 2.547 160 H HA 0.081 4.637 4.556 0.000 0.000 0.266 160 H C 0.981 176.331 175.328 0.037 0.000 0.988 160 H CA 0.293 56.365 56.048 0.041 0.000 1.147 160 H CB 0.572 30.354 29.762 0.034 0.000 1.365 160 H HN 0.332 nan 8.280 nan 0.000 0.589 161 N N 0.948 119.721 118.700 0.123 0.000 2.291 161 N HA 0.016 4.756 4.740 0.000 0.000 0.244 161 N C -1.631 173.917 175.510 0.064 0.000 1.216 161 N CA -0.046 53.052 53.050 0.080 0.000 0.879 161 N CB 0.680 39.211 38.487 0.073 0.000 1.167 161 N HN 0.172 nan 8.380 nan 0.000 0.515 162 D N -1.568 118.868 120.400 0.061 0.000 3.088 162 D HA -0.109 4.531 4.640 0.000 0.000 0.114 162 D C 0.520 176.863 176.300 0.073 0.000 0.798 162 D CA 0.394 54.434 54.000 0.067 0.000 1.785 162 D CB -0.619 40.223 40.800 0.071 0.000 3.105 162 D HN 0.095 nan 8.370 nan 0.000 0.900 163 T N 0.373 114.969 114.554 0.070 0.000 3.118 163 T HA -0.026 4.324 4.350 0.000 0.000 0.260 163 T C 1.875 176.626 174.700 0.085 0.000 1.139 163 T CA 0.192 62.329 62.100 0.061 0.000 1.085 163 T CB -0.119 68.781 68.868 0.053 0.000 0.934 163 T HN 0.393 nan 8.240 nan 0.000 0.518 164 M N 0.412 120.077 119.600 0.108 0.000 2.686 164 M HA 0.191 4.672 4.480 0.000 0.000 0.246 164 M C 0.862 177.233 176.300 0.118 0.000 1.096 164 M CA 0.509 55.885 55.300 0.126 0.000 1.076 164 M CB -0.819 31.876 32.600 0.159 0.000 1.504 164 M HN 0.294 nan 8.290 nan 0.000 0.524 165 L N -0.454 120.830 121.223 0.100 0.000 2.607 165 L HA 0.116 4.456 4.340 0.000 0.000 0.228 165 L C 0.413 177.339 176.870 0.094 0.000 1.123 165 L CA 0.086 54.982 54.840 0.094 0.000 0.890 165 L CB -0.763 41.348 42.059 0.086 0.000 1.103 165 L HN 0.081 nan 8.230 nan 0.000 0.468 166 D N 1.180 121.637 120.400 0.094 0.000 2.434 166 D HA -0.002 4.638 4.640 0.000 0.000 0.252 166 D C -1.304 175.052 176.300 0.093 0.000 1.185 166 D CA -1.189 52.869 54.000 0.096 0.000 0.886 166 D CB 1.168 42.016 40.800 0.080 0.000 1.148 166 D HN 0.044 nan 8.370 nan 0.000 0.483 167 P HA -0.088 nan 4.420 nan 0.000 0.226 167 P C 0.092 177.463 177.300 0.119 0.000 1.153 167 P CA 0.796 63.956 63.100 0.100 0.000 0.777 167 P CB 0.319 32.074 31.700 0.092 0.000 0.794 168 E N 0.201 120.474 120.200 0.123 0.000 2.394 168 E HA 0.038 4.388 4.350 0.000 0.000 0.191 168 E C 0.688 177.335 176.600 0.078 0.000 1.044 168 E CA -0.275 56.217 56.400 0.153 0.000 0.939 168 E CB 0.022 29.843 29.700 0.201 0.000 1.089 168 E HN 0.517 nan 8.360 nan 0.000 0.456 169 Q N 1.044 120.871 119.800 0.045 0.000 2.392 169 Q HA 0.210 4.550 4.340 0.000 0.000 0.262 169 Q C -0.274 175.666 176.000 -0.101 0.000 1.003 169 Q CA 0.152 55.941 55.803 -0.023 0.000 0.888 169 Q CB 0.854 29.586 28.738 -0.011 0.000 1.260 169 Q HN -0.009 nan 8.270 nan 0.000 0.435 170 R N 1.517 121.918 120.500 -0.165 0.000 2.686 170 R HA 0.469 4.809 4.340 0.000 0.000 0.283 170 R C -0.835 175.319 176.300 -0.243 0.000 0.978 170 R CA -1.013 54.941 56.100 -0.242 0.000 0.897 170 R CB 1.490 31.634 30.300 -0.261 0.000 1.192 170 R HN 0.597 nan 8.270 nan 0.000 0.457 171 I N 2.270 122.681 120.570 -0.265 0.000 2.352 171 I HA 0.055 4.225 4.170 0.000 0.000 0.290 171 I C 0.186 176.254 176.117 -0.081 0.000 1.036 171 I CA -0.772 60.346 61.300 -0.304 0.000 1.336 171 I CB 0.282 38.005 38.000 -0.463 0.000 1.407 171 I HN 0.636 nan 8.210 nan 0.000 0.497 172 W N 7.566 128.735 121.300 -0.219 0.000 2.322 172 W HA 0.445 5.105 4.660 0.001 0.000 0.328 172 W C 1.140 177.649 176.519 -0.016 0.000 1.395 172 W CA 0.946 58.228 57.345 -0.104 0.000 1.267 172 W CB 0.615 30.012 29.460 -0.105 0.000 1.259 172 W HN 0.874 nan 8.180 nan 0.000 0.560 173 G N 3.920 112.394 108.800 -0.544 0.000 2.195 173 G HA2 -0.413 3.547 3.960 0.000 0.000 0.246 173 G HA3 -0.413 3.547 3.960 0.000 0.000 0.246 173 G C 0.231 175.064 174.900 -0.113 0.000 0.984 173 G CA 0.487 45.256 45.100 -0.551 0.000 0.633 173 G HN 0.921 nan 8.290 nan 0.000 0.525 174 F N 0.118 119.965 119.950 -0.172 0.000 2.421 174 F HA 0.475 5.002 4.527 0.000 0.000 0.270 174 F C 1.755 177.507 175.800 -0.081 0.000 0.894 174 F CA 1.094 59.043 58.000 -0.086 0.000 1.128 174 F CB 0.350 39.263 39.000 -0.145 0.000 1.011 174 F HN 0.073 nan 8.300 nan 0.000 0.788 175 E N 0.400 120.483 120.200 -0.195 0.000 2.498 175 E HA 0.163 4.513 4.350 0.000 0.000 0.203 175 E C -0.155 176.320 176.600 -0.209 0.000 1.013 175 E CA 0.247 56.402 56.400 -0.409 0.000 0.927 175 E CB 0.609 29.862 29.700 -0.744 0.000 1.012 175 E HN 0.355 nan 8.360 nan 0.000 0.482 176 T N -2.416 112.040 114.554 -0.164 0.000 2.916 176 T HA 0.352 4.702 4.350 0.000 0.000 0.292 176 T C -0.125 174.538 174.700 -0.062 0.000 1.064 176 T CA -1.000 60.984 62.100 -0.192 0.000 1.011 176 T CB 2.050 70.890 68.868 -0.046 0.000 1.152 176 T HN -0.204 nan 8.240 nan 0.000 0.510 177 N N -0.315 118.420 118.700 0.058 0.000 2.476 177 N HA 0.385 5.126 4.740 0.000 0.000 0.287 177 N C -0.361 175.114 175.510 -0.057 0.000 1.262 177 N CA -0.747 52.166 53.050 -0.229 0.000 0.980 177 N CB -0.106 37.837 38.487 -0.906 0.000 1.163 177 N HN 0.821 nan 8.380 nan 0.000 0.592 178 F N -2.462 117.690 119.950 0.337 0.000 3.071 178 F HA -0.134 4.394 4.527 0.000 0.000 0.295 178 F C 1.140 177.147 175.800 0.345 0.000 0.919 178 F CA 0.449 58.661 58.000 0.354 0.000 1.050 178 F CB -2.353 36.846 39.000 0.333 0.000 1.040 178 F HN 0.370 nan 8.300 nan 0.000 0.692 179 G N 0.442 109.316 108.800 0.123 0.000 2.683 179 G HA2 0.414 4.374 3.960 0.000 0.000 0.260 179 G HA3 0.414 4.374 3.960 0.000 0.000 0.260 179 G C 1.062 175.927 174.900 -0.059 0.000 1.238 179 G CA -0.211 44.669 45.100 -0.367 0.000 0.934 179 G HN 0.705 nan 8.290 nan 0.000 0.534 180 G N -1.276 107.349 108.800 -0.292 0.000 2.880 180 G HA2 0.136 4.096 3.960 0.000 0.000 0.209 180 G HA3 0.136 4.096 3.960 0.000 0.000 0.209 180 G C 0.732 175.666 174.900 0.057 0.000 1.157 180 G CA -0.302 44.862 45.100 0.107 0.000 0.779 180 G HN 0.366 nan 8.290 nan 0.000 0.539 181 L N 1.697 122.910 121.223 -0.016 0.000 2.384 181 L HA 0.580 4.921 4.340 0.000 0.000 0.258 181 L C 0.431 177.348 176.870 0.078 0.000 1.266 181 L CA -0.142 54.707 54.840 0.015 0.000 1.162 181 L CB -0.081 41.959 42.059 -0.032 0.000 1.375 181 L HN 0.198 nan 8.230 nan 0.000 0.420 182 A N 1.340 124.231 122.820 0.118 0.000 2.490 182 A HA 0.353 4.673 4.320 0.000 0.000 0.292 182 A C 0.153 177.829 177.584 0.154 0.000 1.047 182 A CA -0.623 51.538 52.037 0.208 0.000 0.632 182 A CB 0.741 19.970 19.000 0.382 0.000 1.323 182 A HN 0.421 nan 8.150 nan 0.000 0.448 183 E N -0.384 119.941 120.200 0.208 0.000 2.299 183 E HA 0.131 4.481 4.350 0.000 0.000 0.193 183 E C -0.087 176.457 176.600 -0.094 0.000 0.998 183 E CA 0.764 57.205 56.400 0.068 0.000 0.851 183 E CB 0.179 29.952 29.700 0.122 0.000 0.795 183 E HN 0.460 nan 8.360 nan 0.000 0.492 184 I N 0.100 120.487 120.570 -0.305 0.000 2.769 184 I HA 0.539 4.709 4.170 0.000 0.000 0.298 184 I C -0.585 175.324 176.117 -0.347 0.000 1.128 184 I CA -1.008 59.982 61.300 -0.517 0.000 1.031 184 I CB 1.707 39.107 38.000 -1.000 0.000 1.235 184 I HN -0.192 nan 8.210 nan 0.000 0.423 185 A N 4.706 127.443 122.820 -0.137 0.000 2.498 185 A HA 0.833 5.153 4.320 0.000 0.000 0.298 185 A C -1.723 175.879 177.584 0.030 0.000 1.075 185 A CA -0.550 51.547 52.037 0.100 0.000 0.714 185 A CB 2.124 21.326 19.000 0.337 0.000 1.299 185 A HN 0.594 nan 8.150 nan 0.000 0.407 186 L N 2.276 123.597 121.223 0.163 0.000 2.287 186 L HA 0.762 5.102 4.340 0.000 0.000 0.287 186 L C -0.357 176.526 176.870 0.022 0.000 1.022 186 L CA -0.237 54.634 54.840 0.052 0.000 0.814 186 L CB 1.500 43.568 42.059 0.015 0.000 1.217 186 L HN 0.999 nan 8.230 nan 0.000 0.420 187 V N 1.314 121.118 119.914 -0.183 0.000 3.160 187 V HA 0.634 4.754 4.120 0.000 0.000 0.310 187 V C -0.430 175.530 176.094 -0.224 0.000 1.181 187 V CA -1.222 60.854 62.300 -0.373 0.000 1.047 187 V CB 1.708 33.113 31.823 -0.697 0.000 1.068 187 V HN 0.663 nan 8.190 nan 0.000 0.441 188 K N 0.918 121.179 120.400 -0.231 0.000 2.202 188 K HA 0.316 4.636 4.320 0.000 0.000 0.264 188 K C 1.411 177.901 176.600 -0.183 0.000 1.010 188 K CA 0.451 56.648 56.287 -0.150 0.000 0.940 188 K CB 1.471 33.890 32.500 -0.136 0.000 0.983 188 K HN 1.001 nan 8.250 nan 0.000 0.475 189 S N 1.143 116.795 115.700 -0.079 0.000 2.447 189 S HA -0.142 4.328 4.470 0.000 0.000 0.233 189 S C 1.029 175.651 174.600 0.037 0.000 1.006 189 S CA 1.284 59.482 58.200 -0.003 0.000 0.957 189 S CB -0.332 62.994 63.200 0.210 0.000 0.773 189 S HN 0.719 nan 8.310 nan 0.000 0.507 190 N N 0.945 119.593 118.700 -0.087 0.000 2.413 190 N HA 0.086 4.827 4.740 0.000 0.000 0.207 190 N C 0.943 175.894 175.510 -0.932 0.000 1.206 190 N CA 0.059 52.896 53.050 -0.356 0.000 0.832 190 N CB -0.368 37.971 38.487 -0.247 0.000 1.037 190 N HN 0.612 nan 8.380 nan 0.000 0.467 191 Q N -0.379 119.124 119.800 -0.495 0.000 2.350 191 Q HA 0.314 4.654 4.340 0.000 0.000 0.225 191 Q C -0.125 175.763 176.000 -0.185 0.000 0.878 191 Q CA -0.108 55.458 55.803 -0.396 0.000 0.935 191 Q CB 0.721 29.210 28.738 -0.416 0.000 1.099 191 Q HN 0.379 nan 8.270 nan 0.000 0.527 192 L N 1.452 122.539 121.223 -0.227 0.000 2.349 192 L HA 0.315 4.655 4.340 0.000 0.000 0.275 192 L C -0.191 176.618 176.870 -0.101 0.000 1.115 192 L CA 0.205 54.755 54.840 -0.484 0.000 0.820 192 L CB 0.652 41.875 42.059 -1.393 0.000 1.135 192 L HN 0.075 nan 8.230 nan 0.000 0.445 193 M N 4.424 123.890 119.600 -0.222 0.000 2.644 193 M HA 0.484 4.964 4.480 0.000 0.000 0.304 193 M C -2.485 173.707 176.300 -0.179 0.000 1.215 193 M CA -1.823 53.378 55.300 -0.166 0.000 0.871 193 M CB 2.731 35.146 32.600 -0.307 0.000 1.740 193 M HN 0.246 nan 8.290 nan 0.000 0.464 194 P HA 0.093 nan 4.420 nan 0.000 0.275 194 P C -1.510 175.741 177.300 -0.082 0.000 1.227 194 P CA -0.237 62.888 63.100 0.042 0.000 0.781 194 P CB 0.422 32.179 31.700 0.095 0.000 0.906 195 K N 4.372 124.751 120.400 -0.036 0.000 2.322 195 K HA 0.230 4.550 4.320 0.000 0.000 0.283 195 K C -2.177 174.367 176.600 -0.092 0.000 1.042 195 K CA -1.687 54.559 56.287 -0.068 0.000 0.958 195 K CB -0.354 32.126 32.500 -0.034 0.000 0.984 195 K HN 0.268 nan 8.250 nan 0.000 0.473 196 P HA -0.001 nan 4.420 nan 0.000 0.262 196 P C -0.446 176.757 177.300 -0.162 0.000 1.199 196 P CA -0.061 62.966 63.100 -0.122 0.000 0.763 196 P CB 0.676 32.251 31.700 -0.209 0.000 0.790 197 D N 1.366 121.741 120.400 -0.042 0.000 2.158 197 D HA -0.194 4.447 4.640 0.000 0.000 0.197 197 D C 1.499 177.767 176.300 -0.053 0.000 0.995 197 D CA 1.454 55.426 54.000 -0.046 0.000 0.846 197 D CB -0.285 40.530 40.800 0.026 0.000 0.941 197 D HN 0.608 nan 8.370 nan 0.000 0.456 198 H N -0.808 118.228 119.070 -0.055 0.000 2.539 198 H HA 0.188 4.744 4.556 0.000 0.000 0.267 198 H C 0.438 175.738 175.328 -0.047 0.000 0.982 198 H CA -0.005 56.026 56.048 -0.029 0.000 1.146 198 H CB -0.168 29.619 29.762 0.042 0.000 1.382 198 H HN 0.119 nan 8.280 nan 0.000 0.577 199 L N 1.812 122.767 121.223 -0.447 0.000 2.334 199 L HA 0.276 4.617 4.340 0.000 0.000 0.273 199 L C 0.569 177.250 176.870 -0.315 0.000 1.013 199 L CA -1.063 53.549 54.840 -0.380 0.000 0.816 199 L CB 2.087 43.887 42.059 -0.431 0.000 1.278 199 L HN 0.173 nan 8.230 nan 0.000 0.431 200 S N -0.251 115.313 115.700 -0.226 0.000 2.624 200 S HA 0.141 4.611 4.470 0.000 0.000 0.263 200 S C 0.694 175.179 174.600 -0.191 0.000 1.287 200 S CA -0.440 57.614 58.200 -0.243 0.000 0.990 200 S CB 0.529 63.677 63.200 -0.087 0.000 0.950 200 S HN 0.614 nan 8.310 nan 0.000 0.561 201 W N 1.127 122.410 121.300 -0.028 0.000 2.335 201 W HA -0.100 4.560 4.660 0.000 0.000 0.311 201 W C 2.770 179.277 176.519 -0.021 0.000 1.213 201 W CA 1.051 58.382 57.345 -0.024 0.000 1.274 201 W CB -0.371 29.082 29.460 -0.012 0.000 1.148 201 W HN 0.891 nan 8.180 nan 0.000 0.498 202 E N 1.194 121.523 120.200 0.215 0.000 2.106 202 E HA -0.221 4.129 4.350 0.000 0.000 0.192 202 E C 1.515 178.153 176.600 0.064 0.000 0.984 202 E CA 1.681 58.154 56.400 0.121 0.000 0.806 202 E CB -0.903 28.853 29.700 0.092 0.000 0.750 202 E HN 0.456 nan 8.360 nan 0.000 0.458 203 E N 1.030 121.247 120.200 0.028 0.000 2.106 203 E HA -0.067 4.284 4.350 0.000 0.000 0.192 203 E C 2.079 178.666 176.600 -0.020 0.000 0.984 203 E CA 1.201 57.596 56.400 -0.007 0.000 0.806 203 E CB -0.115 29.558 29.700 -0.045 0.000 0.750 203 E HN 0.438 nan 8.360 nan 0.000 0.458 204 A N 0.970 123.772 122.820 -0.030 0.000 2.014 204 A HA 0.078 4.398 4.320 0.000 0.000 0.218 204 A C 2.237 179.824 177.584 0.004 0.000 1.163 204 A CA 1.193 53.204 52.037 -0.042 0.000 0.652 204 A CB -0.213 18.752 19.000 -0.058 0.000 0.808 204 A HN 0.262 nan 8.150 nan 0.000 0.449 205 A N -0.418 122.431 122.820 0.050 0.000 2.072 205 A HA 0.396 4.716 4.320 0.000 0.000 0.216 205 A C 2.303 179.910 177.584 0.038 0.000 1.156 205 A CA 1.317 53.391 52.037 0.061 0.000 0.701 205 A CB -0.597 18.458 19.000 0.092 0.000 0.816 205 A HN 0.804 nan 8.150 nan 0.000 0.458 206 A N 0.887 123.725 122.820 0.029 0.000 1.873 206 A HA 0.022 4.342 4.320 0.000 0.000 0.215 206 A C 0.222 177.812 177.584 0.010 0.000 1.186 206 A CA 1.733 53.792 52.037 0.037 0.000 0.616 206 A CB -1.473 17.559 19.000 0.053 0.000 0.823 206 A HN 0.454 nan 8.150 nan 0.000 0.442 207 P HA -0.003 nan 4.420 nan 0.000 0.213 207 P C 1.709 178.850 177.300 -0.266 0.000 1.170 207 P CA 1.545 64.430 63.100 -0.359 0.000 0.889 207 P CB -0.457 31.043 31.700 -0.334 0.000 0.782 208 G N 0.722 109.454 108.800 -0.114 0.000 2.990 208 G HA2 -0.421 3.539 3.960 0.000 0.000 0.359 208 G HA3 -0.421 3.539 3.960 0.000 0.000 0.359 208 G C 1.283 176.214 174.900 0.052 0.000 0.951 208 G CA 1.445 46.546 45.100 0.002 0.000 0.794 208 G HN 0.447 nan 8.290 nan 0.000 0.982 209 L N -0.091 121.193 121.223 0.102 0.000 2.012 209 L HA -0.058 4.283 4.340 0.000 0.000 0.210 209 L C 3.009 179.954 176.870 0.124 0.000 1.073 209 L CA 2.332 57.282 54.840 0.183 0.000 0.748 209 L CB -0.353 41.813 42.059 0.180 0.000 0.891 209 L HN 0.328 nan 8.230 nan 0.000 0.431 210 V N 0.218 120.146 119.914 0.023 0.000 2.323 210 V HA -0.239 3.881 4.120 0.000 0.000 0.244 210 V C 2.287 178.371 176.094 -0.016 0.000 1.041 210 V CA 1.937 64.253 62.300 0.027 0.000 1.025 210 V CB -0.783 31.078 31.823 0.063 0.000 0.656 210 V HN 0.574 nan 8.190 nan 0.000 0.451 211 N N 0.942 119.443 118.700 -0.333 0.000 2.120 211 N HA -0.190 4.550 4.740 0.000 0.000 0.188 211 N C 1.990 177.575 175.510 0.125 0.000 1.024 211 N CA 1.997 54.832 53.050 -0.357 0.000 0.852 211 N CB -0.238 37.780 38.487 -0.781 0.000 1.003 211 N HN 0.530 nan 8.380 nan 0.000 0.424 212 S N -1.970 113.776 115.700 0.077 0.000 2.406 212 S HA -0.052 4.418 4.470 0.000 0.000 0.228 212 S C 1.921 176.656 174.600 0.225 0.000 1.020 212 S CA 1.312 59.594 58.200 0.137 0.000 0.965 212 S CB -0.832 62.401 63.200 0.055 0.000 0.798 212 S HN 0.283 nan 8.310 nan 0.000 0.488 213 T N 2.908 117.585 114.554 0.205 0.000 2.674 213 T HA 0.030 4.380 4.350 0.000 0.000 0.265 213 T C 2.251 177.102 174.700 0.251 0.000 1.039 213 T CA 1.598 63.800 62.100 0.170 0.000 1.150 213 T CB -0.966 67.932 68.868 0.051 0.000 0.864 213 T HN 0.643 nan 8.240 nan 0.000 0.427 214 A N 0.376 123.415 122.820 0.365 0.000 1.940 214 A HA -0.146 4.175 4.320 0.000 0.000 0.219 214 A C 2.100 179.891 177.584 0.345 0.000 1.176 214 A CA 1.815 54.170 52.037 0.531 0.000 0.631 214 A CB -1.066 18.276 19.000 0.569 0.000 0.814 214 A HN 0.637 nan 8.150 nan 0.000 0.446 215 Y N 0.195 120.539 120.300 0.072 0.000 2.114 215 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 215 Y C 2.577 178.378 175.900 -0.165 0.000 1.143 215 Y CA 2.285 60.159 58.100 -0.377 0.000 1.135 215 Y CB -0.327 37.931 38.460 -0.337 0.000 0.980 215 Y HN 0.317 nan 8.280 nan 0.000 0.499 216 R N 0.260 120.845 120.500 0.141 0.000 2.083 216 R HA -0.269 4.071 4.340 0.000 0.000 0.237 216 R C 2.480 178.776 176.300 -0.007 0.000 1.137 216 R CA 2.197 58.337 56.100 0.067 0.000 0.951 216 R CB -0.466 29.922 30.300 0.146 0.000 0.851 216 R HN 0.557 nan 8.270 nan 0.000 0.434 217 Q N -0.262 119.582 119.800 0.073 0.000 2.079 217 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 217 Q C 1.867 177.927 176.000 0.100 0.000 0.974 217 Q CA 1.472 57.330 55.803 0.092 0.000 0.840 217 Q CB 0.104 28.920 28.738 0.130 0.000 0.898 217 Q HN 0.370 nan 8.270 nan 0.000 0.430 218 L N -1.169 120.115 121.223 0.101 0.000 2.362 218 L HA 0.069 4.410 4.340 0.000 0.000 0.204 218 L C 1.775 178.554 176.870 -0.151 0.000 1.060 218 L CA 0.799 55.676 54.840 0.062 0.000 0.827 218 L CB 0.246 42.394 42.059 0.147 0.000 1.027 218 L HN 0.018 nan 8.230 nan 0.000 0.474 219 V N -1.514 118.149 119.914 -0.419 0.000 2.685 219 V HA 0.113 4.233 4.120 0.000 0.000 0.244 219 V C 1.384 177.180 176.094 -0.497 0.000 1.054 219 V CA 0.807 62.766 62.300 -0.568 0.000 1.076 219 V CB 0.009 31.203 31.823 -1.049 0.000 0.725 219 V HN 0.377 nan 8.190 nan 0.000 0.467 220 S N -0.030 115.344 115.700 -0.543 0.000 2.579 220 S HA 0.104 4.575 4.470 0.000 0.000 0.275 220 S C 1.260 175.778 174.600 -0.137 0.000 1.345 220 S CA -0.244 57.779 58.200 -0.295 0.000 1.031 220 S CB 0.628 63.726 63.200 -0.170 0.000 0.892 220 S HN 0.371 nan 8.310 nan 0.000 0.529 221 R N 1.817 122.274 120.500 -0.071 0.000 2.280 221 R HA 0.055 4.395 4.340 0.000 0.000 0.207 221 R C 1.018 177.310 176.300 -0.013 0.000 1.043 221 R CA 0.610 56.689 56.100 -0.035 0.000 1.006 221 R CB -0.193 30.098 30.300 -0.017 0.000 0.885 221 R HN 0.565 nan 8.270 nan 0.000 0.467 222 N N -0.017 118.680 118.700 -0.004 0.000 2.515 222 N HA -0.021 4.719 4.740 0.000 0.000 0.185 222 N C 0.817 176.335 175.510 0.014 0.000 1.109 222 N CA 0.726 53.787 53.050 0.018 0.000 0.903 222 N CB 0.524 39.037 38.487 0.042 0.000 0.969 222 N HN 0.261 nan 8.380 nan 0.000 0.450 223 G N -0.340 108.454 108.800 -0.009 0.000 3.341 223 G HA2 0.490 4.450 3.960 0.000 0.000 0.177 223 G HA3 0.490 4.450 3.960 0.000 0.000 0.177 223 G C 0.702 175.597 174.900 -0.008 0.000 1.236 223 G CA 0.334 45.432 45.100 -0.003 0.000 0.888 223 G HN 0.113 nan 8.290 nan 0.000 0.644 224 A N -1.152 121.665 122.820 -0.005 0.000 2.067 224 A HA 0.417 4.737 4.320 0.000 0.000 0.217 224 A C 1.904 179.475 177.584 -0.021 0.000 1.156 224 A CA 1.638 53.676 52.037 0.001 0.000 0.683 224 A CB -0.852 18.167 19.000 0.032 0.000 0.808 224 A HN 2.334 nan 8.150 nan 0.000 0.455 225 G N -0.511 108.256 108.800 -0.054 0.000 2.314 225 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 225 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 225 G C 0.164 175.033 174.900 -0.052 0.000 1.059 225 G CA 0.434 45.496 45.100 -0.064 0.000 0.982 225 G HN 0.639 nan 8.290 nan 0.000 0.505 226 M N -0.208 119.357 119.600 -0.059 0.000 2.219 226 M HA 0.151 4.631 4.480 0.000 0.000 0.340 226 M C 1.039 177.319 176.300 -0.033 0.000 1.135 226 M CA 1.209 56.486 55.300 -0.038 0.000 0.976 226 M CB 0.175 32.748 32.600 -0.045 0.000 1.713 226 M HN 0.625 nan 8.290 nan 0.000 0.457 227 K N 4.003 124.392 120.400 -0.019 0.000 2.395 227 K HA 0.427 4.747 4.320 0.000 0.000 0.245 227 K C -1.262 175.335 176.600 -0.005 0.000 1.017 227 K CA -1.055 55.224 56.287 -0.013 0.000 0.852 227 K CB 1.114 33.607 32.500 -0.012 0.000 1.311 227 K HN 0.726 nan 8.250 nan 0.000 0.452 228 Q N 0.154 119.953 119.800 -0.001 0.000 2.337 228 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 228 Q C 0.418 176.416 176.000 -0.003 0.000 1.002 228 Q CA 0.376 56.180 55.803 0.002 0.000 0.888 228 Q CB 0.592 29.334 28.738 0.006 0.000 1.222 228 Q HN 0.997 nan 8.270 nan 0.000 0.400 229 G N 2.140 110.937 108.800 -0.004 0.000 2.213 229 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 229 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 229 G C -0.459 174.432 174.900 -0.015 0.000 0.991 229 G CA -0.018 45.076 45.100 -0.010 0.000 0.629 229 G HN 0.701 nan 8.290 nan 0.000 0.517 230 D N 1.393 121.784 120.400 -0.014 0.000 2.423 230 D HA 0.319 4.959 4.640 0.000 0.000 0.238 230 D C 0.368 176.654 176.300 -0.024 0.000 1.142 230 D CA 0.093 54.082 54.000 -0.019 0.000 0.884 230 D CB 0.384 41.176 40.800 -0.013 0.000 1.199 230 D HN 0.201 nan 8.370 nan 0.000 0.438 231 N N 0.802 119.480 118.700 -0.037 0.000 2.419 231 N HA 0.235 4.975 4.740 0.000 0.000 0.264 231 N C -0.898 174.584 175.510 -0.046 0.000 1.031 231 N CA -0.300 52.721 53.050 -0.049 0.000 0.951 231 N CB 1.436 39.881 38.487 -0.069 0.000 1.101 231 N HN 0.032 nan 8.380 nan 0.000 0.488 232 V N 3.168 123.059 119.914 -0.038 0.000 2.378 232 V HA 0.267 4.387 4.120 0.000 0.000 0.288 232 V C -0.050 176.019 176.094 -0.041 0.000 1.016 232 V CA -0.921 61.368 62.300 -0.017 0.000 0.840 232 V CB 1.646 33.476 31.823 0.012 0.000 0.994 232 V HN 0.435 nan 8.190 nan 0.000 0.431 233 L N 7.210 128.399 121.223 -0.058 0.000 2.281 233 L HA 0.555 4.895 4.340 0.000 0.000 0.285 233 L C -0.404 176.426 176.870 -0.066 0.000 1.074 233 L CA 0.543 55.297 54.840 -0.142 0.000 0.817 233 L CB 0.466 42.379 42.059 -0.243 0.000 1.168 233 L HN 0.548 nan 8.230 nan 0.000 0.434 234 I N 5.371 125.898 120.570 -0.073 0.000 2.390 234 I HA 0.210 4.380 4.170 0.000 0.000 0.283 234 I C -0.784 175.404 176.117 0.119 0.000 1.016 234 I CA -0.521 60.842 61.300 0.106 0.000 1.151 234 I CB 0.559 38.585 38.000 0.044 0.000 1.293 234 I HN 0.609 nan 8.210 nan 0.000 0.458 235 W N 4.133 125.607 121.300 0.290 0.000 2.150 235 W HA 0.376 5.036 4.660 0.000 0.000 0.341 235 W C 1.458 178.192 176.519 0.358 0.000 1.276 235 W CA 0.393 57.855 57.345 0.195 0.000 1.238 235 W CB 0.532 29.946 29.460 -0.077 0.000 1.128 235 W HN 0.744 nan 8.180 nan 0.000 0.581 236 G N 1.322 110.449 108.800 0.545 0.000 2.393 236 G HA2 -0.179 3.781 3.960 0.000 0.000 0.299 236 G HA3 -0.179 3.781 3.960 0.000 0.000 0.299 236 G C 0.850 175.978 174.900 0.381 0.000 0.990 236 G CA 0.198 45.579 45.100 0.469 0.000 1.118 236 G HN 0.976 nan 8.290 nan 0.000 0.513 237 A N 0.122 123.110 122.820 0.279 0.000 2.015 237 A HA 0.192 4.512 4.320 0.000 0.000 0.219 237 A C 2.547 180.236 177.584 0.175 0.000 1.163 237 A CA 2.279 54.431 52.037 0.192 0.000 0.646 237 A CB -0.288 18.786 19.000 0.123 0.000 0.806 237 A HN 1.797 nan 8.150 nan 0.000 0.448 238 S N -0.826 114.990 115.700 0.194 0.000 2.575 238 S HA 0.370 4.840 4.470 0.000 0.000 0.215 238 S C 1.090 175.865 174.600 0.291 0.000 0.966 238 S CA 0.266 58.619 58.200 0.255 0.000 0.911 238 S CB -0.500 62.792 63.200 0.153 0.000 0.780 238 S HN 0.628 nan 8.310 nan 0.000 0.514 239 G N 0.669 109.601 108.800 0.221 0.000 2.611 239 G HA2 0.455 4.416 3.960 0.000 0.000 0.273 239 G HA3 0.455 4.416 3.960 0.000 0.000 0.273 239 G C 1.007 175.964 174.900 0.095 0.000 1.305 239 G CA -0.347 44.864 45.100 0.185 0.000 1.010 239 G HN 0.330 nan 8.290 nan 0.000 0.509 240 G N -0.572 108.271 108.800 0.072 0.000 2.552 240 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 240 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 240 G C 1.732 176.702 174.900 0.116 0.000 1.240 240 G CA 1.237 46.359 45.100 0.037 0.000 0.796 240 G HN 0.456 nan 8.290 nan 0.000 0.568 241 L N 1.557 122.864 121.223 0.140 0.000 2.012 241 L HA 0.095 4.435 4.340 0.000 0.000 0.210 241 L C 2.931 179.894 176.870 0.154 0.000 1.073 241 L CA 2.439 57.400 54.840 0.200 0.000 0.748 241 L CB -1.031 41.105 42.059 0.128 0.000 0.891 241 L HN 0.224 nan 8.230 nan 0.000 0.431 242 G N -1.777 107.083 108.800 0.101 0.000 2.448 242 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 242 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 242 G C 1.642 176.528 174.900 -0.023 0.000 1.127 242 G CA 0.998 46.133 45.100 0.060 0.000 0.766 242 G HN 0.580 nan 8.290 nan 0.000 0.552 243 S N -0.344 115.311 115.700 -0.075 0.000 2.423 243 S HA -0.083 4.388 4.470 0.000 0.000 0.231 243 S C 2.067 176.374 174.600 -0.488 0.000 1.014 243 S CA 1.129 59.175 58.200 -0.257 0.000 0.965 243 S CB -0.495 62.337 63.200 -0.612 0.000 0.785 243 S HN 0.429 nan 8.310 nan 0.000 0.495 244 Y N 1.796 122.001 120.300 -0.158 0.000 2.301 244 Y HA 0.438 4.988 4.550 0.000 0.000 0.295 244 Y C 2.987 178.733 175.900 -0.256 0.000 1.119 244 Y CA 0.070 58.013 58.100 -0.262 0.000 1.162 244 Y CB -1.064 37.290 38.460 -0.177 0.000 1.046 244 Y HN 0.330 nan 8.280 nan 0.000 0.538 245 A N -0.065 122.717 122.820 -0.063 0.000 1.927 245 A HA -0.254 4.066 4.320 0.000 0.000 0.220 245 A C 2.250 179.746 177.584 -0.147 0.000 1.185 245 A CA 2.627 54.510 52.037 -0.257 0.000 0.639 245 A CB -1.347 16.990 19.000 -1.105 0.000 0.820 245 A HN 0.432 nan 8.150 nan 0.000 0.451 246 T N -0.138 114.333 114.554 -0.138 0.000 2.788 246 T HA -0.151 4.199 4.350 0.000 0.000 0.268 246 T C 2.049 176.719 174.700 -0.049 0.000 1.044 246 T CA 1.683 63.740 62.100 -0.071 0.000 1.139 246 T CB -0.224 68.624 68.868 -0.033 0.000 0.867 246 T HN 0.654 nan 8.240 nan 0.000 0.454 247 Q N -0.297 119.439 119.800 -0.107 0.000 2.083 247 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 247 Q C 2.036 177.987 176.000 -0.082 0.000 0.969 247 Q CA 1.057 56.785 55.803 -0.125 0.000 0.838 247 Q CB -0.261 28.337 28.738 -0.232 0.000 0.900 247 Q HN 0.448 nan 8.270 nan 0.000 0.436 248 F N 1.018 120.978 119.950 0.017 0.000 2.095 248 F HA -0.202 4.325 4.527 0.000 0.000 0.298 248 F C 2.450 178.245 175.800 -0.008 0.000 1.104 248 F CA 1.118 59.129 58.000 0.018 0.000 1.232 248 F CB -1.005 38.009 39.000 0.024 0.000 0.987 248 F HN 0.061 nan 8.300 nan 0.000 0.475 249 A N 0.088 123.001 122.820 0.154 0.000 1.883 249 A HA -0.148 4.173 4.320 0.000 0.000 0.217 249 A C 2.325 179.941 177.584 0.054 0.000 1.186 249 A CA 1.652 53.732 52.037 0.071 0.000 0.624 249 A CB -1.102 17.911 19.000 0.022 0.000 0.822 249 A HN 0.382 nan 8.150 nan 0.000 0.444 250 L N -1.022 120.226 121.223 0.042 0.000 2.044 250 L HA -0.115 4.225 4.340 0.000 0.000 0.205 250 L C 3.042 179.939 176.870 0.045 0.000 1.075 250 L CA 1.026 55.886 54.840 0.033 0.000 0.747 250 L CB -0.494 41.578 42.059 0.021 0.000 0.903 250 L HN 0.406 nan 8.230 nan 0.000 0.435 251 A N -0.049 122.806 122.820 0.059 0.000 2.070 251 A HA -0.070 4.250 4.320 0.000 0.000 0.220 251 A C 2.060 179.692 177.584 0.081 0.000 1.159 251 A CA 1.467 53.544 52.037 0.067 0.000 0.656 251 A CB -0.853 18.186 19.000 0.065 0.000 0.800 251 A HN 0.460 nan 8.150 nan 0.000 0.453 252 G N -1.971 106.883 108.800 0.091 0.000 3.233 252 G HA2 0.391 4.351 3.960 0.000 0.000 0.227 252 G HA3 0.391 4.351 3.960 0.000 0.000 0.227 252 G C 1.038 175.962 174.900 0.040 0.000 1.175 252 G CA 0.405 45.546 45.100 0.067 0.000 0.781 252 G HN 1.519 nan 8.290 nan 0.000 0.542 253 G N -1.172 107.649 108.800 0.036 0.000 2.147 253 G HA2 0.111 4.071 3.960 0.000 0.000 0.244 253 G HA3 0.111 4.071 3.960 0.000 0.000 0.244 253 G C 0.497 175.406 174.900 0.014 0.000 1.005 253 G CA 0.346 45.459 45.100 0.022 0.000 0.713 253 G HN 1.282 nan 8.290 nan 0.000 0.515 254 A N -0.541 122.289 122.820 0.017 0.000 2.261 254 A HA 0.791 5.111 4.320 0.000 0.000 0.323 254 A C 0.191 177.776 177.584 0.001 0.000 1.107 254 A CA -0.632 51.409 52.037 0.007 0.000 0.883 254 A CB 0.694 19.700 19.000 0.010 0.000 1.251 254 A HN 0.320 nan 8.150 nan 0.000 0.502 255 N N 1.594 120.288 118.700 -0.009 0.000 2.564 255 N HA 0.353 5.093 4.740 0.000 0.000 0.248 255 N C -3.014 172.481 175.510 -0.025 0.000 0.986 255 N CA -1.010 52.029 53.050 -0.017 0.000 0.921 255 N CB 1.610 40.082 38.487 -0.025 0.000 1.136 255 N HN 0.337 nan 8.380 nan 0.000 0.509 256 P HA 0.288 nan 4.420 nan 0.000 0.279 256 P C -0.325 176.950 177.300 -0.042 0.000 1.239 256 P CA -0.322 62.760 63.100 -0.029 0.000 0.789 256 P CB 1.283 32.970 31.700 -0.022 0.000 0.933 257 I N 3.020 123.553 120.570 -0.062 0.000 2.428 257 I HA 0.174 4.344 4.170 0.000 0.000 0.279 257 I C 0.013 176.086 176.117 -0.073 0.000 1.040 257 I CA -0.653 60.599 61.300 -0.080 0.000 1.171 257 I CB 0.345 38.265 38.000 -0.134 0.000 1.312 257 I HN 0.197 nan 8.210 nan 0.000 0.470 258 C N 6.145 125.427 119.300 -0.030 0.000 2.415 258 C HA 0.448 4.909 4.460 0.000 0.000 0.369 258 C C 0.869 175.877 174.990 0.031 0.000 1.279 258 C CA -0.576 58.445 59.018 0.006 0.000 1.886 258 C CB 0.618 28.372 27.740 0.024 0.000 2.468 258 C HN 0.470 nan 8.230 nan 0.000 0.553 259 V N 5.685 125.630 119.914 0.051 0.000 2.370 259 V HA 0.647 4.767 4.120 0.000 0.000 0.279 259 V C 0.248 176.460 176.094 0.197 0.000 1.029 259 V CA -0.150 62.225 62.300 0.125 0.000 0.870 259 V CB 0.974 32.846 31.823 0.082 0.000 0.984 259 V HN 0.818 nan 8.190 nan 0.000 0.451 260 V N 1.902 121.924 119.914 0.181 0.000 3.158 260 V HA 0.796 4.916 4.120 0.000 0.000 0.311 260 V C 0.388 176.574 176.094 0.154 0.000 1.181 260 V CA -0.099 62.298 62.300 0.162 0.000 1.054 260 V CB 2.062 33.950 31.823 0.107 0.000 1.085 260 V HN 0.781 nan 8.190 nan 0.000 0.446 261 S N -0.764 115.010 115.700 0.123 0.000 2.749 261 S HA 0.558 5.028 4.470 0.000 0.000 0.246 261 S C 0.254 174.890 174.600 0.060 0.000 1.023 261 S CA 0.309 58.568 58.200 0.098 0.000 1.012 261 S CB -0.624 62.636 63.200 0.101 0.000 0.942 261 S HN 2.116 nan 8.310 nan 0.000 0.531 262 S N 0.029 115.760 115.700 0.051 0.000 2.567 262 S HA 0.542 5.012 4.470 0.000 0.000 0.270 262 S C -2.925 171.687 174.600 0.020 0.000 1.152 262 S CA -0.935 57.282 58.200 0.029 0.000 0.835 262 S CB 1.186 64.400 63.200 0.023 0.000 1.115 262 S HN -0.050 nan 8.310 nan 0.000 0.459 263 P HA -0.113 nan 4.420 nan 0.000 0.220 263 P C 1.363 178.657 177.300 -0.009 0.000 1.148 263 P CA 1.039 64.139 63.100 0.001 0.000 0.803 263 P CB 0.132 31.830 31.700 -0.003 0.000 0.782 264 Q N 0.892 120.687 119.800 -0.009 0.000 2.016 264 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 264 Q C 2.164 178.143 176.000 -0.035 0.000 0.978 264 Q CA 1.676 57.466 55.803 -0.022 0.000 0.833 264 Q CB -0.237 28.493 28.738 -0.013 0.000 0.895 264 Q HN 0.123 nan 8.270 nan 0.000 0.427 265 K N 0.035 120.427 120.400 -0.012 0.000 2.074 265 K HA -0.192 4.128 4.320 0.000 0.000 0.209 265 K C 2.051 178.639 176.600 -0.020 0.000 1.048 265 K CA 1.288 57.571 56.287 -0.008 0.000 0.926 265 K CB -0.250 32.276 32.500 0.042 0.000 0.713 265 K HN 0.278 nan 8.250 nan 0.000 0.444 266 A N 1.478 124.295 122.820 -0.005 0.000 1.933 266 A HA -0.183 4.137 4.320 0.000 0.000 0.218 266 A C 1.993 179.555 177.584 -0.036 0.000 1.175 266 A CA 1.354 53.387 52.037 -0.007 0.000 0.628 266 A CB -0.243 18.761 19.000 0.006 0.000 0.814 266 A HN 0.152 nan 8.150 nan 0.000 0.444 267 E N 0.084 120.254 120.200 -0.050 0.000 2.077 267 E HA -0.151 4.200 4.350 0.000 0.000 0.193 267 E C 1.918 178.450 176.600 -0.113 0.000 0.989 267 E CA 1.130 57.489 56.400 -0.069 0.000 0.800 267 E CB -0.378 29.284 29.700 -0.064 0.000 0.746 267 E HN 0.744 nan 8.360 nan 0.000 0.452 268 I N 0.168 120.636 120.570 -0.169 0.000 2.286 268 I HA -0.307 3.863 4.170 0.000 0.000 0.248 268 I C 2.539 178.527 176.117 -0.216 0.000 1.115 268 I CA 0.702 61.823 61.300 -0.299 0.000 1.392 268 I CB -0.346 37.331 38.000 -0.539 0.000 1.065 268 I HN 0.091 nan 8.210 nan 0.000 0.418 269 C N 0.505 119.734 119.300 -0.119 0.000 2.425 269 C HA -0.120 4.340 4.460 0.000 0.000 0.277 269 C C 2.929 177.891 174.990 -0.047 0.000 1.280 269 C CA 0.772 59.757 59.018 -0.054 0.000 1.744 269 C CB -1.230 26.501 27.740 -0.014 0.000 1.989 269 C HN 0.417 nan 8.230 nan 0.000 0.491 270 R N 0.765 121.233 120.500 -0.053 0.000 2.092 270 R HA -0.079 4.261 4.340 0.000 0.000 0.231 270 R C 2.349 178.622 176.300 -0.045 0.000 1.119 270 R CA 1.495 57.570 56.100 -0.041 0.000 0.970 270 R CB -0.376 29.902 30.300 -0.038 0.000 0.864 270 R HN 0.543 nan 8.270 nan 0.000 0.440 271 A N 0.485 123.263 122.820 -0.070 0.000 2.015 271 A HA -0.130 4.190 4.320 0.000 0.000 0.219 271 A C 2.043 179.603 177.584 -0.041 0.000 1.163 271 A CA 1.063 53.060 52.037 -0.067 0.000 0.646 271 A CB -0.307 18.630 19.000 -0.105 0.000 0.806 271 A HN 0.215 nan 8.150 nan 0.000 0.448 272 M N -1.888 117.691 119.600 -0.035 0.000 2.296 272 M HA 0.027 4.507 4.480 0.000 0.000 0.265 272 M C 1.524 177.831 176.300 0.012 0.000 1.064 272 M CA 1.445 56.752 55.300 0.011 0.000 1.109 272 M CB 0.115 32.733 32.600 0.030 0.000 1.396 272 M HN 0.652 nan 8.290 nan 0.000 0.430 273 G N -0.717 108.082 108.800 -0.003 0.000 2.227 273 G HA2 -0.088 3.872 3.960 0.000 0.000 0.168 273 G HA3 -0.088 3.872 3.960 0.000 0.000 0.168 273 G C 0.103 175.001 174.900 -0.003 0.000 1.006 273 G CA -0.197 44.903 45.100 0.001 0.000 0.684 273 G HN 0.669 nan 8.290 nan 0.000 0.489 274 A N 0.257 123.073 122.820 -0.007 0.000 2.488 274 A HA 0.663 4.984 4.320 0.000 0.000 0.249 274 A C 0.988 178.566 177.584 -0.011 0.000 1.083 274 A CA 1.125 53.157 52.037 -0.009 0.000 0.768 274 A CB 0.310 19.305 19.000 -0.008 0.000 1.017 274 A HN 0.443 nan 8.150 nan 0.000 0.496 275 E N 1.569 121.762 120.200 -0.012 0.000 2.244 275 E HA 0.170 4.520 4.350 0.000 0.000 0.196 275 E C 0.683 177.275 176.600 -0.013 0.000 0.939 275 E CA 0.666 57.059 56.400 -0.012 0.000 0.884 275 E CB 0.302 29.995 29.700 -0.012 0.000 0.850 275 E HN 0.751 nan 8.360 nan 0.000 0.481 276 A N 1.981 124.790 122.820 -0.017 0.000 2.294 276 A HA 0.501 4.821 4.320 0.000 0.000 0.316 276 A C -0.444 177.131 177.584 -0.014 0.000 1.359 276 A CA -0.211 51.814 52.037 -0.021 0.000 0.956 276 A CB -0.198 18.780 19.000 -0.037 0.000 1.155 276 A HN 0.105 nan 8.150 nan 0.000 0.544 277 I N 3.674 124.244 120.570 0.001 0.000 2.533 277 I HA 0.367 4.537 4.170 0.000 0.000 0.290 277 I C -0.925 175.219 176.117 0.046 0.000 1.056 277 I CA -0.593 60.718 61.300 0.019 0.000 1.057 277 I CB 2.007 40.017 38.000 0.018 0.000 1.240 277 I HN 0.380 nan 8.210 nan 0.000 0.423 278 I N 4.708 125.327 120.570 0.081 0.000 2.389 278 I HA 0.220 4.391 4.170 0.000 0.000 0.288 278 I C -0.379 175.840 176.117 0.171 0.000 0.999 278 I CA -0.380 61.012 61.300 0.153 0.000 1.129 278 I CB 1.516 39.669 38.000 0.255 0.000 1.288 278 I HN 0.521 nan 8.210 nan 0.000 0.444 279 D N 6.941 127.421 120.400 0.134 0.000 2.441 279 D HA 0.124 4.764 4.640 0.000 0.000 0.221 279 D C 1.501 177.875 176.300 0.123 0.000 1.156 279 D CA -0.380 53.688 54.000 0.112 0.000 0.896 279 D CB 0.800 41.634 40.800 0.057 0.000 1.028 279 D HN 0.545 nan 8.370 nan 0.000 0.509 280 R N 3.102 123.725 120.500 0.204 0.000 2.200 280 R HA -0.138 4.202 4.340 0.000 0.000 0.234 280 R C 0.682 177.001 176.300 0.032 0.000 1.127 280 R CA 0.739 56.980 56.100 0.235 0.000 0.989 280 R CB -0.089 30.434 30.300 0.371 0.000 0.869 280 R HN 0.190 nan 8.270 nan 0.000 0.459 281 N N 1.329 120.044 118.700 0.025 0.000 2.220 281 N HA 0.007 4.747 4.740 0.000 0.000 0.182 281 N C 1.819 177.289 175.510 -0.066 0.000 1.023 281 N CA 1.538 54.575 53.050 -0.021 0.000 0.856 281 N CB -0.299 38.191 38.487 0.006 0.000 0.997 281 N HN 0.343 nan 8.380 nan 0.000 0.429 282 A N 1.625 124.415 122.820 -0.050 0.000 1.940 282 A HA -0.132 4.189 4.320 0.000 0.000 0.219 282 A C 1.847 179.352 177.584 -0.131 0.000 1.176 282 A CA 1.343 53.340 52.037 -0.065 0.000 0.631 282 A CB -0.232 18.748 19.000 -0.033 0.000 0.814 282 A HN 0.225 nan 8.150 nan 0.000 0.446 283 E N -1.460 118.608 120.200 -0.221 0.000 2.299 283 E HA 0.126 4.476 4.350 0.000 0.000 0.193 283 E C 1.306 177.587 176.600 -0.530 0.000 0.998 283 E CA 0.694 56.834 56.400 -0.432 0.000 0.851 283 E CB -0.378 28.876 29.700 -0.744 0.000 0.795 283 E HN 0.832 nan 8.360 nan 0.000 0.492 284 G N 1.918 110.485 108.800 -0.388 0.000 2.221 284 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 284 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 284 G C -0.351 174.361 174.900 -0.313 0.000 1.041 284 G CA 0.121 45.056 45.100 -0.276 0.000 0.807 284 G HN 0.158 nan 8.290 nan 0.000 0.502 285 Y N -0.644 119.526 120.300 -0.215 0.000 2.721 285 Y HA 0.365 4.916 4.550 0.000 0.000 0.329 285 Y C 1.329 176.906 175.900 -0.538 0.000 1.211 285 Y CA 0.013 57.812 58.100 -0.502 0.000 1.512 285 Y CB 0.512 38.428 38.460 -0.907 0.000 1.249 285 Y HN 0.215 nan 8.280 nan 0.000 0.549 286 R N 3.141 123.459 120.500 -0.304 0.000 2.363 286 R HA 0.304 4.644 4.340 0.000 0.000 0.297 286 R C -0.225 175.997 176.300 -0.129 0.000 1.208 286 R CA -0.244 55.753 56.100 -0.172 0.000 1.121 286 R CB -0.182 30.079 30.300 -0.065 0.000 1.124 286 R HN 0.540 nan 8.270 nan 0.000 0.561 287 F N 0.097 120.137 119.950 0.150 0.000 2.293 287 F HA 0.021 4.548 4.527 0.000 0.000 0.300 287 F C 0.330 176.104 175.800 -0.043 0.000 1.086 287 F CA 0.440 58.501 58.000 0.101 0.000 1.375 287 F CB 0.057 39.174 39.000 0.196 0.000 1.045 287 F HN 0.302 nan 8.300 nan 0.000 0.516 288 W N 0.739 122.121 121.300 0.138 0.000 2.478 288 W HA 0.400 5.060 4.660 0.000 0.000 0.318 288 W C 1.255 177.775 176.519 0.002 0.000 1.062 288 W CA -1.053 56.330 57.345 0.064 0.000 1.210 288 W CB 0.894 30.390 29.460 0.060 0.000 1.325 288 W HN -0.328 nan 8.180 nan 0.000 0.496 289 K N 0.855 121.340 120.400 0.143 0.000 2.062 289 K HA -0.099 4.221 4.320 0.000 0.000 0.205 289 K C -0.058 176.608 176.600 0.109 0.000 1.051 289 K CA 1.601 57.932 56.287 0.074 0.000 0.941 289 K CB 0.150 32.655 32.500 0.008 0.000 0.719 289 K HN 0.681 nan 8.250 nan 0.000 0.440 290 D N -2.392 118.114 120.400 0.176 0.000 3.103 290 D HA -0.070 4.570 4.640 0.000 0.000 0.337 290 D C 0.127 176.555 176.300 0.213 0.000 1.356 290 D CA -0.690 53.396 54.000 0.143 0.000 0.951 290 D CB 0.135 40.983 40.800 0.080 0.000 1.438 290 D HN -0.008 nan 8.370 nan 0.000 0.562 291 E N -0.636 119.622 120.200 0.096 0.000 2.478 291 E HA -0.031 4.319 4.350 0.000 0.000 0.198 291 E C 0.241 176.898 176.600 0.094 0.000 1.046 291 E CA 0.821 57.222 56.400 0.002 0.000 0.870 291 E CB -0.486 29.170 29.700 -0.072 0.000 0.818 291 E HN 0.393 nan 8.360 nan 0.000 0.527 292 N N -0.485 118.368 118.700 0.255 0.000 2.143 292 N HA 0.036 4.777 4.740 0.000 0.000 0.222 292 N C -1.128 174.588 175.510 0.343 0.000 1.264 292 N CA 0.102 53.334 53.050 0.304 0.000 0.897 292 N CB 1.872 40.447 38.487 0.147 0.000 1.092 292 N HN 0.014 nan 8.380 nan 0.000 0.516 293 T N -0.289 114.470 114.554 0.342 0.000 2.949 293 T HA 0.277 4.627 4.350 0.000 0.000 0.300 293 T C -1.209 173.426 174.700 -0.110 0.000 0.988 293 T CA -0.484 61.663 62.100 0.078 0.000 0.993 293 T CB 1.119 70.008 68.868 0.035 0.000 0.984 293 T HN -0.066 nan 8.240 nan 0.000 0.442 294 Q N 2.313 121.823 119.800 -0.482 0.000 2.256 294 Q HA 0.386 4.726 4.340 0.000 0.000 0.232 294 Q C -0.914 174.757 176.000 -0.548 0.000 0.965 294 Q CA -0.684 54.667 55.803 -0.753 0.000 0.908 294 Q CB 1.066 29.283 28.738 -0.868 0.000 1.209 294 Q HN 0.624 nan 8.270 nan 0.000 0.489 295 D N 1.061 121.089 120.400 -0.619 0.000 2.446 295 D HA 0.262 4.903 4.640 0.000 0.000 0.251 295 D C -2.198 173.512 176.300 -0.984 0.000 1.137 295 D CA -2.175 51.476 54.000 -0.581 0.000 0.890 295 D CB 1.480 42.097 40.800 -0.304 0.000 1.071 295 D HN 0.121 nan 8.370 nan 0.000 0.528 296 P HA -0.051 nan 4.420 nan 0.000 0.222 296 P C 0.985 177.879 177.300 -0.677 0.000 1.147 296 P CA 0.829 63.091 63.100 -1.396 0.000 0.790 296 P CB 0.444 31.619 31.700 -0.874 0.000 0.780 297 K N -0.284 119.860 120.400 -0.427 0.000 2.097 297 K HA -0.133 4.187 4.320 0.000 0.000 0.206 297 K C 1.957 178.495 176.600 -0.103 0.000 1.049 297 K CA 1.044 57.206 56.287 -0.208 0.000 0.933 297 K CB -0.200 32.214 32.500 -0.145 0.000 0.717 297 K HN 0.097 nan 8.250 nan 0.000 0.442 298 E N -0.429 119.707 120.200 -0.106 0.000 2.152 298 E HA -0.148 4.202 4.350 0.000 0.000 0.192 298 E C 1.767 178.589 176.600 0.370 0.000 0.983 298 E CA 0.777 57.253 56.400 0.126 0.000 0.818 298 E CB -0.064 29.690 29.700 0.090 0.000 0.758 298 E HN 0.388 nan 8.360 nan 0.000 0.467 299 W N 2.097 123.424 121.300 0.046 0.000 2.335 299 W HA -0.130 4.530 4.660 0.000 0.000 0.311 299 W C 2.015 178.462 176.519 -0.120 0.000 1.213 299 W CA 0.669 57.938 57.345 -0.127 0.000 1.274 299 W CB -0.896 28.174 29.460 -0.649 0.000 1.148 299 W HN 0.074 nan 8.180 nan 0.000 0.498 300 K N 0.121 120.476 120.400 -0.076 0.000 2.057 300 K HA -0.144 4.176 4.320 0.000 0.000 0.206 300 K C 2.025 178.748 176.600 0.206 0.000 1.050 300 K CA 1.220 57.553 56.287 0.076 0.000 0.935 300 K CB -0.648 31.849 32.500 -0.005 0.000 0.715 300 K HN 0.182 nan 8.250 nan 0.000 0.439 301 R N 0.423 121.046 120.500 0.205 0.000 2.073 301 R HA -0.151 4.189 4.340 0.000 0.000 0.234 301 R C 2.294 178.797 176.300 0.339 0.000 1.134 301 R CA 1.253 57.511 56.100 0.263 0.000 0.952 301 R CB -0.416 30.063 30.300 0.299 0.000 0.850 301 R HN 0.080 nan 8.270 nan 0.000 0.433 302 F N 0.935 120.941 119.950 0.094 0.000 2.091 302 F HA -0.092 4.435 4.527 0.000 0.000 0.299 302 F C 2.031 177.849 175.800 0.031 0.000 1.103 302 F CA 1.961 59.872 58.000 -0.148 0.000 1.228 302 F CB -1.016 37.864 39.000 -0.199 0.000 0.984 302 F HN 0.151 nan 8.300 nan 0.000 0.477 303 G N -0.391 108.463 108.800 0.090 0.000 2.440 303 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 303 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 303 G C 1.735 176.610 174.900 -0.041 0.000 1.154 303 G CA 1.052 46.148 45.100 -0.007 0.000 0.767 303 G HN 0.269 nan 8.290 nan 0.000 0.552 304 K N 0.312 120.746 120.400 0.058 0.000 2.057 304 K HA -0.017 4.303 4.320 0.000 0.000 0.207 304 K C 2.506 179.113 176.600 0.012 0.000 1.049 304 K CA 1.091 57.404 56.287 0.044 0.000 0.931 304 K CB -0.280 32.271 32.500 0.086 0.000 0.714 304 K HN 0.174 nan 8.250 nan 0.000 0.440 305 R N 0.764 121.286 120.500 0.038 0.000 2.083 305 R HA -0.013 4.327 4.340 0.000 0.000 0.237 305 R C 2.047 178.307 176.300 -0.067 0.000 1.137 305 R CA 1.710 57.832 56.100 0.037 0.000 0.951 305 R CB -0.800 29.606 30.300 0.176 0.000 0.851 305 R HN 0.271 nan 8.270 nan 0.000 0.434 306 I N 0.420 120.866 120.570 -0.207 0.000 2.113 306 I HA -0.376 3.794 4.170 0.000 0.000 0.242 306 I C 2.431 178.460 176.117 -0.147 0.000 1.064 306 I CA 1.923 63.074 61.300 -0.248 0.000 1.320 306 I CB -0.314 37.441 38.000 -0.408 0.000 1.028 306 I HN 0.213 nan 8.210 nan 0.000 0.406 307 R N 0.368 120.796 120.500 -0.120 0.000 2.120 307 R HA -0.171 4.169 4.340 0.000 0.000 0.234 307 R C 2.147 178.416 176.300 -0.051 0.000 1.123 307 R CA 1.284 57.336 56.100 -0.080 0.000 0.975 307 R CB -0.321 29.943 30.300 -0.060 0.000 0.866 307 R HN 0.511 nan 8.270 nan 0.000 0.446 308 E N 0.342 120.520 120.200 -0.037 0.000 2.051 308 E HA -0.181 4.169 4.350 0.000 0.000 0.192 308 E C 1.757 178.341 176.600 -0.027 0.000 0.991 308 E CA 0.934 57.322 56.400 -0.021 0.000 0.799 308 E CB 0.025 29.723 29.700 -0.003 0.000 0.748 308 E HN 0.074 nan 8.360 nan 0.000 0.449 309 L N 0.504 121.703 121.223 -0.039 0.000 2.156 309 L HA -0.100 4.241 4.340 0.000 0.000 0.208 309 L C 2.590 179.432 176.870 -0.046 0.000 1.095 309 L CA 1.928 56.745 54.840 -0.039 0.000 0.770 309 L CB -1.118 40.912 42.059 -0.048 0.000 0.914 309 L HN 0.281 nan 8.230 nan 0.000 0.439 310 T N -4.274 110.245 114.554 -0.059 0.000 3.065 310 T HA 0.250 4.600 4.350 0.000 0.000 0.252 310 T C 1.290 175.963 174.700 -0.044 0.000 1.099 310 T CA 0.422 62.489 62.100 -0.057 0.000 1.063 310 T CB -0.031 68.793 68.868 -0.074 0.000 0.948 310 T HN 0.383 nan 8.240 nan 0.000 0.506 311 G N 0.789 109.566 108.800 -0.039 0.000 2.289 311 G HA2 0.249 4.209 3.960 0.000 0.000 0.280 311 G HA3 0.249 4.209 3.960 0.000 0.000 0.280 311 G C 0.924 175.804 174.900 -0.034 0.000 1.089 311 G CA 0.181 45.262 45.100 -0.031 0.000 0.939 311 G HN 1.738 nan 8.290 nan 0.000 0.499 312 G N -1.574 107.202 108.800 -0.040 0.000 2.141 312 G HA2 -0.165 3.795 3.960 0.000 0.000 0.242 312 G HA3 -0.165 3.795 3.960 0.000 0.000 0.242 312 G C 0.044 174.912 174.900 -0.054 0.000 0.982 312 G CA 0.805 45.880 45.100 -0.042 0.000 0.662 312 G HN 1.080 nan 8.290 nan 0.000 0.527 313 E N 0.627 120.789 120.200 -0.063 0.000 2.214 313 E HA 0.488 4.838 4.350 0.000 0.000 0.274 313 E C -0.409 176.132 176.600 -0.099 0.000 0.977 313 E CA -0.932 55.425 56.400 -0.072 0.000 0.827 313 E CB 1.258 30.921 29.700 -0.062 0.000 1.130 313 E HN 0.251 nan 8.360 nan 0.000 0.394 314 D N 0.962 121.297 120.400 -0.108 0.000 2.478 314 D HA 0.259 4.899 4.640 0.000 0.000 0.274 314 D C 0.061 176.280 176.300 -0.135 0.000 1.234 314 D CA -0.265 53.649 54.000 -0.143 0.000 1.069 314 D CB 0.800 41.504 40.800 -0.160 0.000 1.113 314 D HN 0.210 nan 8.370 nan 0.000 0.571 315 I N 1.981 122.459 120.570 -0.154 0.000 2.304 315 I HA 0.038 4.208 4.170 0.000 0.000 0.291 315 I C 1.221 177.278 176.117 -0.100 0.000 1.018 315 I CA -0.090 61.132 61.300 -0.130 0.000 1.260 315 I CB 0.854 38.762 38.000 -0.153 0.000 1.390 315 I HN 0.187 nan 8.210 nan 0.000 0.475 316 D N 6.052 126.409 120.400 -0.072 0.000 2.117 316 D HA 0.014 4.654 4.640 0.000 0.000 0.198 316 D C 0.526 176.803 176.300 -0.038 0.000 0.982 316 D CA 1.637 55.606 54.000 -0.052 0.000 0.828 316 D CB 0.726 41.503 40.800 -0.038 0.000 0.967 316 D HN 0.397 nan 8.370 nan 0.000 0.464 317 I N 1.128 121.683 120.570 -0.025 0.000 2.512 317 I HA 0.124 4.294 4.170 0.000 0.000 0.287 317 I C -0.812 175.325 176.117 0.033 0.000 1.069 317 I CA -0.628 60.679 61.300 0.011 0.000 1.056 317 I CB 2.963 40.987 38.000 0.041 0.000 1.229 317 I HN -0.372 nan 8.210 nan 0.000 0.429 318 V N 6.137 126.075 119.914 0.040 0.000 2.383 318 V HA 0.232 4.352 4.120 0.000 0.000 0.275 318 V C -0.386 175.834 176.094 0.209 0.000 1.036 318 V CA -0.423 61.932 62.300 0.092 0.000 0.889 318 V CB 1.386 33.242 31.823 0.055 0.000 0.985 318 V HN 0.484 nan 8.190 nan 0.000 0.459 319 F N 4.916 124.951 119.950 0.142 0.000 2.406 319 F HA 0.387 4.915 4.527 0.000 0.000 0.358 319 F C 0.712 176.749 175.800 0.395 0.000 1.161 319 F CA -0.095 58.046 58.000 0.234 0.000 1.185 319 F CB 0.140 39.273 39.000 0.222 0.000 1.421 319 F HN 0.488 nan 8.300 nan 0.000 0.576 320 E N 3.645 123.926 120.200 0.135 0.000 2.319 320 E HA 0.207 4.557 4.350 0.000 0.000 0.268 320 E C -0.132 176.487 176.600 0.033 0.000 1.050 320 E CA 0.041 56.517 56.400 0.127 0.000 0.878 320 E CB 1.245 31.036 29.700 0.153 0.000 1.066 320 E HN 0.913 nan 8.360 nan 0.000 0.406 321 H N -1.494 117.581 119.070 0.009 0.000 2.423 321 H HA 0.125 4.681 4.556 0.000 0.000 0.162 321 H C -2.080 173.235 175.328 -0.022 0.000 1.008 321 H CA -0.160 55.884 56.048 -0.007 0.000 0.723 321 H CB -0.860 28.919 29.762 0.029 0.000 0.681 321 H HN 0.281 nan 8.280 nan 0.000 0.481 322 P HA 0.131 nan 4.420 nan 0.000 0.222 322 P C 1.366 178.552 177.300 -0.190 0.000 1.153 322 P CA 2.473 65.421 63.100 -0.253 0.000 0.798 322 P CB 0.247 31.694 31.700 -0.422 0.000 0.796 323 G N 0.083 108.757 108.800 -0.211 0.000 2.554 323 G HA2 -0.385 3.575 3.960 0.000 0.000 0.253 323 G HA3 -0.385 3.575 3.960 0.000 0.000 0.253 323 G C 1.216 175.881 174.900 -0.391 0.000 1.172 323 G CA 0.380 45.359 45.100 -0.202 0.000 0.950 323 G HN 0.377 nan 8.290 nan 0.000 0.557 324 R N 0.801 121.161 120.500 -0.233 0.000 2.115 324 R HA -0.209 4.132 4.340 0.000 0.000 0.239 324 R C 2.399 178.728 176.300 0.049 0.000 1.133 324 R CA 2.980 59.011 56.100 -0.114 0.000 0.935 324 R CB -0.659 29.551 30.300 -0.150 0.000 0.853 324 R HN 0.621 nan 8.270 nan 0.000 0.433 325 E N -0.586 119.571 120.200 -0.071 0.000 2.130 325 E HA -0.177 4.173 4.350 0.000 0.000 0.196 325 E C 1.469 178.195 176.600 0.210 0.000 0.998 325 E CA 2.344 58.805 56.400 0.103 0.000 0.806 325 E CB -0.307 29.379 29.700 -0.024 0.000 0.738 325 E HN 0.419 nan 8.360 nan 0.000 0.459 326 T N -1.336 113.111 114.554 -0.177 0.000 2.971 326 T HA 0.136 4.486 4.350 0.000 0.000 0.252 326 T C 0.835 175.214 174.700 -0.535 0.000 1.022 326 T CA 0.030 61.759 62.100 -0.619 0.000 0.980 326 T CB -0.328 67.803 68.868 -1.228 0.000 1.044 326 T HN 0.180 nan 8.240 nan 0.000 0.501 327 F N 2.040 121.716 119.950 -0.457 0.000 2.134 327 F HA 0.092 4.619 4.527 0.000 0.000 0.299 327 F C 2.298 177.881 175.800 -0.362 0.000 1.097 327 F CA 1.510 59.258 58.000 -0.419 0.000 1.264 327 F CB -0.639 38.031 39.000 -0.550 0.000 1.001 327 F HN 0.215 nan 8.300 nan 0.000 0.479 328 G N -0.306 108.343 108.800 -0.250 0.000 2.491 328 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 328 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 328 G C 1.854 175.937 174.900 -1.362 0.000 1.180 328 G CA 1.106 45.802 45.100 -0.672 0.000 0.774 328 G HN 0.579 nan 8.290 nan 0.000 0.562 329 A N 0.514 122.627 122.820 -1.178 0.000 1.877 329 A HA 0.015 4.335 4.320 0.000 0.000 0.216 329 A C 2.718 180.053 177.584 -0.415 0.000 1.186 329 A CA 2.288 53.756 52.037 -0.949 0.000 0.620 329 A CB -0.787 17.517 19.000 -1.162 0.000 0.822 329 A HN 0.329 nan 8.150 nan 0.000 0.443 330 S N -0.389 115.121 115.700 -0.318 0.000 2.365 330 S HA -0.185 4.285 4.470 0.000 0.000 0.225 330 S C 1.900 176.282 174.600 -0.363 0.000 1.039 330 S CA 1.692 59.789 58.200 -0.170 0.000 1.033 330 S CB -0.601 62.482 63.200 -0.195 0.000 0.887 330 S HN 0.354 nan 8.310 nan 0.000 0.447 331 V N 1.027 120.588 119.914 -0.590 0.000 2.343 331 V HA -0.146 3.974 4.120 0.000 0.000 0.247 331 V C 1.863 177.749 176.094 -0.347 0.000 1.051 331 V CA 1.794 63.805 62.300 -0.482 0.000 1.036 331 V CB -0.736 30.803 31.823 -0.473 0.000 0.654 331 V HN 0.507 nan 8.190 nan 0.000 0.451 332 F N 1.553 121.143 119.950 -0.601 0.000 2.134 332 F HA -0.165 4.362 4.527 0.000 0.000 0.299 332 F C 2.175 177.754 175.800 -0.369 0.000 1.097 332 F CA 2.032 59.665 58.000 -0.612 0.000 1.264 332 F CB -0.212 38.353 39.000 -0.726 0.000 1.001 332 F HN 0.107 nan 8.300 nan 0.000 0.479 333 V N -1.728 117.993 119.914 -0.322 0.000 3.306 333 V HA 0.059 4.179 4.120 0.000 0.000 0.264 333 V C 1.098 176.992 176.094 -0.334 0.000 1.149 333 V CA 0.745 62.840 62.300 -0.341 0.000 1.143 333 V CB -1.736 29.981 31.823 -0.176 0.000 0.767 333 V HN 0.417 nan 8.190 nan 0.000 0.476 334 T N 0.993 115.375 114.554 -0.287 0.000 2.901 334 T HA 0.237 4.587 4.350 0.000 0.000 0.301 334 T C 0.268 174.843 174.700 -0.207 0.000 1.012 334 T CA -0.490 61.483 62.100 -0.213 0.000 1.135 334 T CB 0.612 69.381 68.868 -0.165 0.000 0.936 334 T HN 0.659 nan 8.240 nan 0.000 0.539 335 R N 2.615 123.019 120.500 -0.160 0.000 2.697 335 R HA 0.051 4.391 4.340 0.000 0.000 0.265 335 R C 0.414 176.652 176.300 -0.104 0.000 1.009 335 R CA -0.184 55.837 56.100 -0.131 0.000 1.099 335 R CB 0.298 30.539 30.300 -0.099 0.000 0.965 335 R HN 0.777 nan 8.270 nan 0.000 0.428 336 K N 1.888 122.234 120.400 -0.091 0.000 2.473 336 K HA -0.119 4.201 4.320 0.000 0.000 0.277 336 K C 0.559 177.132 176.600 -0.044 0.000 1.052 336 K CA 1.462 57.712 56.287 -0.061 0.000 1.114 336 K CB -0.004 32.465 32.500 -0.052 0.000 0.869 336 K HN 0.843 nan 8.250 nan 0.000 0.481 337 G N 2.468 111.249 108.800 -0.031 0.000 2.148 337 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 337 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 337 G C 0.380 175.265 174.900 -0.025 0.000 0.981 337 G CA 0.017 45.106 45.100 -0.019 0.000 0.670 337 G HN 0.935 nan 8.290 nan 0.000 0.528 338 G N -1.447 107.328 108.800 -0.041 0.000 2.543 338 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 338 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 338 G C -0.325 174.552 174.900 -0.039 0.000 1.310 338 G CA 0.447 45.520 45.100 -0.045 0.000 1.025 338 G HN 0.649 nan 8.290 nan 0.000 0.502 339 T N 0.038 114.570 114.554 -0.037 0.000 2.881 339 T HA 0.468 4.818 4.350 0.000 0.000 0.290 339 T C -0.763 173.919 174.700 -0.030 0.000 1.000 339 T CA -0.042 62.044 62.100 -0.024 0.000 0.978 339 T CB 1.403 70.269 68.868 -0.004 0.000 0.997 339 T HN 0.279 nan 8.240 nan 0.000 0.443 340 I N 2.436 122.982 120.570 -0.041 0.000 2.339 340 I HA 0.418 4.588 4.170 0.000 0.000 0.290 340 I C 0.541 176.673 176.117 0.025 0.000 0.994 340 I CA -0.280 61.000 61.300 -0.033 0.000 1.191 340 I CB 1.774 39.686 38.000 -0.147 0.000 1.343 340 I HN 0.465 nan 8.210 nan 0.000 0.458 341 T N 4.500 119.078 114.554 0.040 0.000 2.779 341 T HA 0.549 4.899 4.350 0.000 0.000 0.280 341 T C -0.557 174.131 174.700 -0.021 0.000 0.987 341 T CA -0.355 61.757 62.100 0.019 0.000 0.966 341 T CB 0.630 69.509 68.868 0.018 0.000 0.933 341 T HN 0.673 nan 8.240 nan 0.000 0.442 342 T N 2.697 117.253 114.554 0.003 0.000 2.861 342 T HA 0.467 4.817 4.350 0.000 0.000 0.287 342 T C 0.766 175.438 174.700 -0.048 0.000 1.003 342 T CA -0.676 61.427 62.100 0.004 0.000 0.977 342 T CB 0.265 69.208 68.868 0.125 0.000 0.996 342 T HN 0.877 nan 8.240 nan 0.000 0.448 343 C N 3.146 122.403 119.300 -0.071 0.000 3.525 343 C HA 0.899 5.360 4.460 0.000 0.000 0.289 343 C C 0.492 175.459 174.990 -0.039 0.000 1.496 343 C CA 0.141 59.124 59.018 -0.058 0.000 1.804 343 C CB -1.503 26.187 27.740 -0.083 0.000 2.708 343 C HN 1.070 nan 8.230 nan 0.000 0.642 344 A N 0.130 122.944 122.820 -0.010 0.000 2.515 344 A HA 0.768 5.088 4.320 0.000 0.000 0.292 344 A C -0.606 177.002 177.584 0.040 0.000 1.065 344 A CA 0.065 52.106 52.037 0.007 0.000 0.641 344 A CB 0.102 19.128 19.000 0.043 0.000 1.306 344 A HN 0.508 nan 8.150 nan 0.000 0.441 345 S N 0.446 116.171 115.700 0.041 0.000 2.605 345 S HA 0.245 4.715 4.470 0.000 0.000 0.142 345 S C 0.778 175.395 174.600 0.028 0.000 1.452 345 S CA 0.311 58.564 58.200 0.088 0.000 1.240 345 S CB 0.364 63.656 63.200 0.153 0.000 1.538 345 S HN 1.341 nan 8.310 nan 0.000 0.394 346 T N -1.006 113.546 114.554 -0.004 0.000 2.962 346 T HA -0.101 4.250 4.350 0.000 0.000 0.270 346 T C 1.851 176.507 174.700 -0.073 0.000 1.088 346 T CA 1.484 63.555 62.100 -0.049 0.000 1.127 346 T CB -0.273 68.553 68.868 -0.071 0.000 0.883 346 T HN 0.499 nan 8.240 nan 0.000 0.493 347 S N 0.384 116.031 115.700 -0.088 0.000 2.593 347 S HA 0.523 4.993 4.470 0.000 0.000 0.217 347 S C 0.928 175.431 174.600 -0.162 0.000 0.966 347 S CA -0.025 58.099 58.200 -0.127 0.000 0.914 347 S CB -0.338 62.775 63.200 -0.146 0.000 0.776 347 S HN 1.273 nan 8.310 nan 0.000 0.523 348 G N 0.858 109.577 108.800 -0.134 0.000 2.397 348 G HA2 0.200 4.160 3.960 0.000 0.000 0.453 348 G HA3 0.200 4.160 3.960 0.000 0.000 0.453 348 G C -0.434 174.408 174.900 -0.097 0.000 1.579 348 G CA -0.318 44.649 45.100 -0.222 0.000 0.906 348 G HN 0.476 nan 8.290 nan 0.000 0.675 349 Y N 0.173 120.448 120.300 -0.041 0.000 2.482 349 Y HA 0.580 5.130 4.550 0.000 0.000 0.270 349 Y C 1.245 177.096 175.900 -0.082 0.000 1.152 349 Y CA -0.864 57.184 58.100 -0.085 0.000 1.292 349 Y CB 0.291 38.666 38.460 -0.143 0.000 1.070 349 Y HN 0.290 nan 8.280 nan 0.000 0.528 350 M N 3.031 122.624 119.600 -0.012 0.000 2.201 350 M HA 0.175 4.655 4.480 0.000 0.000 0.345 350 M C -0.764 175.649 176.300 0.189 0.000 1.352 350 M CA -0.222 55.123 55.300 0.075 0.000 1.218 350 M CB -0.944 31.657 32.600 0.003 0.000 1.512 350 M HN 0.371 nan 8.290 nan 0.000 0.447 351 H N 1.244 120.317 119.070 0.005 0.000 2.548 351 H HA 0.330 4.886 4.556 0.000 0.000 0.331 351 H C -0.354 175.108 175.328 0.223 0.000 1.093 351 H CA -0.322 55.742 56.048 0.027 0.000 1.367 351 H CB 1.744 31.317 29.762 -0.314 0.000 1.455 351 H HN 0.539 nan 8.280 nan 0.000 0.519 352 E N 3.560 124.039 120.200 0.466 0.000 2.224 352 E HA 0.217 4.568 4.350 0.000 0.000 0.265 352 E C -1.617 175.267 176.600 0.473 0.000 0.878 352 E CA -0.767 55.886 56.400 0.420 0.000 0.759 352 E CB 1.425 31.367 29.700 0.402 0.000 1.164 352 E HN 0.565 nan 8.360 nan 0.000 0.414 353 Y N 0.839 121.298 120.300 0.266 0.000 2.625 353 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 353 Y C -1.157 174.864 175.900 0.203 0.000 1.123 353 Y CA -1.345 56.864 58.100 0.181 0.000 1.046 353 Y CB 1.181 39.758 38.460 0.195 0.000 1.299 353 Y HN 0.219 nan 8.280 nan 0.000 0.464 354 D N 1.923 122.460 120.400 0.228 0.000 2.365 354 D HA 0.087 4.727 4.640 0.000 0.000 0.237 354 D C 0.318 176.745 176.300 0.212 0.000 1.190 354 D CA 0.272 54.408 54.000 0.227 0.000 0.867 354 D CB 0.806 41.923 40.800 0.529 0.000 1.050 354 D HN 0.807 nan 8.370 nan 0.000 0.491 355 N N 3.594 122.308 118.700 0.024 0.000 2.289 355 N HA -0.129 4.612 4.740 0.000 0.000 0.184 355 N C 1.503 177.172 175.510 0.265 0.000 1.016 355 N CA 1.034 54.242 53.050 0.263 0.000 0.872 355 N CB 0.207 38.858 38.487 0.274 0.000 0.973 355 N HN 0.352 nan 8.380 nan 0.000 0.433 356 R N -0.985 119.454 120.500 -0.101 0.000 2.103 356 R HA -0.189 4.151 4.340 0.000 0.000 0.242 356 R C 1.613 177.521 176.300 -0.654 0.000 1.142 356 R CA 1.737 57.327 56.100 -0.850 0.000 0.960 356 R CB -0.561 29.272 30.300 -0.779 0.000 0.858 356 R HN 0.409 nan 8.270 nan 0.000 0.439 357 Y N 0.247 120.472 120.300 -0.125 0.000 2.293 357 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 357 Y C 2.118 177.981 175.900 -0.062 0.000 1.137 357 Y CA 0.803 58.854 58.100 -0.082 0.000 1.202 357 Y CB -0.281 38.186 38.460 0.012 0.000 0.990 357 Y HN 0.034 nan 8.280 nan 0.000 0.537 358 L N -0.765 120.571 121.223 0.187 0.000 2.044 358 L HA -0.110 4.230 4.340 0.000 0.000 0.205 358 L C 2.303 179.288 176.870 0.190 0.000 1.075 358 L CA 1.665 56.623 54.840 0.196 0.000 0.747 358 L CB -0.619 41.648 42.059 0.346 0.000 0.903 358 L HN 0.461 nan 8.230 nan 0.000 0.435 359 W N -0.649 120.705 121.300 0.090 0.000 2.443 359 W HA -0.018 4.642 4.660 0.000 0.000 0.296 359 W C 1.875 178.412 176.519 0.029 0.000 1.202 359 W CA 0.784 58.161 57.345 0.054 0.000 1.312 359 W CB -0.693 28.796 29.460 0.048 0.000 1.120 359 W HN -0.019 nan 8.180 nan 0.000 0.536 360 M N 0.818 120.128 119.600 -0.483 0.000 2.394 360 M HA -0.041 4.439 4.480 0.000 0.000 0.264 360 M C 1.268 177.486 176.300 -0.137 0.000 1.073 360 M CA 1.340 56.408 55.300 -0.388 0.000 1.111 360 M CB -0.211 32.028 32.600 -0.602 0.000 1.401 360 M HN -0.035 nan 8.290 nan 0.000 0.448 361 S N -0.215 115.433 115.700 -0.088 0.000 2.593 361 S HA 0.312 4.782 4.470 0.000 0.000 0.236 361 S C 0.438 175.035 174.600 -0.005 0.000 0.991 361 S CA -0.325 57.851 58.200 -0.041 0.000 0.963 361 S CB 0.105 63.280 63.200 -0.042 0.000 0.865 361 S HN 0.413 nan 8.310 nan 0.000 0.488 362 L N 1.005 122.249 121.223 0.035 0.000 3.634 362 L HA -0.241 4.099 4.340 0.000 0.000 0.423 362 L C 0.134 177.025 176.870 0.035 0.000 1.253 362 L CA 0.795 55.667 54.840 0.053 0.000 0.885 362 L CB -1.556 40.527 42.059 0.039 0.000 1.789 362 L HN 0.202 nan 8.230 nan 0.000 0.904 363 K N -0.067 120.355 120.400 0.037 0.000 2.109 363 K HA 0.782 5.102 4.320 0.000 0.000 0.243 363 K C 0.184 176.798 176.600 0.024 0.000 1.006 363 K CA -0.919 55.374 56.287 0.009 0.000 0.917 363 K CB 1.332 33.820 32.500 -0.020 0.000 1.081 363 K HN 0.067 nan 8.250 nan 0.000 0.468 364 R N 0.952 121.452 120.500 0.000 0.000 2.628 364 R HA 0.420 4.760 4.340 0.000 0.000 0.288 364 R C -1.036 175.261 176.300 -0.006 0.000 0.980 364 R CA -0.476 55.630 56.100 0.011 0.000 0.891 364 R CB 1.246 31.552 30.300 0.011 0.000 1.188 364 R HN 0.484 nan 8.270 nan 0.000 0.450 365 I N 4.965 125.542 120.570 0.011 0.000 2.330 365 I HA 0.358 4.529 4.170 0.000 0.000 0.289 365 I C -0.371 175.771 176.117 0.043 0.000 1.001 365 I CA -0.362 60.959 61.300 0.035 0.000 1.193 365 I CB 1.347 39.394 38.000 0.079 0.000 1.345 365 I HN 0.395 nan 8.210 nan 0.000 0.461 366 I N 5.458 126.052 120.570 0.039 0.000 2.362 366 I HA 0.422 4.592 4.170 0.000 0.000 0.289 366 I C 0.717 176.849 176.117 0.025 0.000 0.994 366 I CA -0.404 60.913 61.300 0.029 0.000 1.158 366 I CB 1.696 39.710 38.000 0.023 0.000 1.315 366 I HN 0.601 nan 8.210 nan 0.000 0.451 367 G N 3.450 112.258 108.800 0.014 0.000 2.395 367 G HA2 0.511 4.471 3.960 0.000 0.000 0.283 367 G HA3 0.511 4.471 3.960 0.000 0.000 0.283 367 G C -0.764 174.144 174.900 0.014 0.000 1.178 367 G CA -0.176 44.921 45.100 -0.004 0.000 0.837 367 G HN 0.508 nan 8.290 nan 0.000 0.518 368 S N 0.024 115.734 115.700 0.017 0.000 2.556 368 S HA 0.616 5.086 4.470 0.000 0.000 0.271 368 S C -1.774 172.894 174.600 0.114 0.000 1.135 368 S CA -0.727 57.510 58.200 0.062 0.000 0.858 368 S CB 1.791 65.014 63.200 0.040 0.000 1.114 368 S HN 0.863 nan 8.310 nan 0.000 0.468 369 H N 2.068 121.145 119.070 0.012 0.000 3.083 369 H HA 0.534 5.090 4.556 0.000 0.000 0.339 369 H C -0.055 175.349 175.328 0.125 0.000 1.020 369 H CA -0.493 55.550 56.048 -0.008 0.000 1.360 369 H CB -0.077 29.728 29.762 0.071 0.000 1.811 369 H HN 0.608 nan 8.280 nan 0.000 0.493 370 F N 1.645 121.535 119.950 -0.100 0.000 2.976 370 F HA -0.146 4.381 4.527 0.000 0.000 0.231 370 F C 0.611 176.475 175.800 0.108 0.000 1.102 370 F CA 2.129 60.104 58.000 -0.042 0.000 1.448 370 F CB -1.461 37.429 39.000 -0.183 0.000 0.701 370 F HN 0.789 nan 8.300 nan 0.000 0.507 371 A N -0.200 122.874 122.820 0.423 0.000 2.594 371 A HA 0.579 4.899 4.320 0.000 0.000 0.296 371 A C -0.870 176.926 177.584 0.354 0.000 1.061 371 A CA -0.339 51.887 52.037 0.314 0.000 0.689 371 A CB 0.934 20.068 19.000 0.222 0.000 1.280 371 A HN 1.122 nan 8.150 nan 0.000 0.406 372 N N 0.125 118.966 118.700 0.236 0.000 2.317 372 N HA 0.163 4.903 4.740 0.000 0.000 0.245 372 N C 0.539 176.172 175.510 0.204 0.000 1.294 372 N CA 0.005 53.194 53.050 0.233 0.000 0.924 372 N CB 0.121 38.706 38.487 0.163 0.000 1.186 372 N HN 0.687 nan 8.380 nan 0.000 0.495 373 Y N -0.402 119.950 120.300 0.085 0.000 2.314 373 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 373 Y C 2.409 178.337 175.900 0.048 0.000 1.129 373 Y CA 1.153 59.287 58.100 0.057 0.000 1.201 373 Y CB -0.312 38.227 38.460 0.130 0.000 0.999 373 Y HN 0.703 nan 8.280 nan 0.000 0.541 374 R N 0.412 120.913 120.500 0.001 0.000 2.073 374 R HA -0.184 4.156 4.340 0.000 0.000 0.234 374 R C 2.117 178.407 176.300 -0.016 0.000 1.134 374 R CA 2.068 58.121 56.100 -0.078 0.000 0.952 374 R CB -0.211 30.062 30.300 -0.045 0.000 0.850 374 R HN 0.407 nan 8.270 nan 0.000 0.433 375 E N -0.121 120.098 120.200 0.032 0.000 2.070 375 E HA -0.232 4.118 4.350 0.000 0.000 0.197 375 E C 1.963 178.439 176.600 -0.207 0.000 1.004 375 E CA 1.572 58.002 56.400 0.049 0.000 0.805 375 E CB -0.191 29.622 29.700 0.188 0.000 0.744 375 E HN 0.498 nan 8.360 nan 0.000 0.451 376 A N 1.358 124.045 122.820 -0.222 0.000 1.902 376 A HA -0.204 4.116 4.320 0.000 0.000 0.217 376 A C 1.944 179.385 177.584 -0.238 0.000 1.181 376 A CA 1.158 52.984 52.037 -0.351 0.000 0.623 376 A CB -1.023 17.480 19.000 -0.828 0.000 0.818 376 A HN 0.558 nan 8.150 nan 0.000 0.443 377 W N 0.958 122.054 121.300 -0.340 0.000 2.321 377 W HA -0.198 4.461 4.660 -0.000 0.000 0.306 377 W C 1.808 178.160 176.519 -0.279 0.000 1.217 377 W CA 2.162 59.328 57.345 -0.298 0.000 1.257 377 W CB -0.289 28.944 29.460 -0.379 0.000 1.145 377 W HN 0.570 nan 8.180 nan 0.000 0.509 378 E N -0.125 120.009 120.200 -0.109 0.000 2.107 378 E HA -0.128 4.222 4.350 0.000 0.000 0.191 378 E C 2.406 178.696 176.600 -0.516 0.000 0.982 378 E CA 1.179 57.427 56.400 -0.253 0.000 0.809 378 E CB -0.404 29.149 29.700 -0.244 0.000 0.756 378 E HN 0.183 nan 8.360 nan 0.000 0.459 379 A N 1.523 123.877 122.820 -0.776 0.000 1.877 379 A HA -0.252 4.068 4.320 0.000 0.000 0.216 379 A C 1.958 179.415 177.584 -0.213 0.000 1.186 379 A CA 1.939 53.685 52.037 -0.484 0.000 0.620 379 A CB -0.661 18.135 19.000 -0.340 0.000 0.822 379 A HN 0.210 nan 8.150 nan 0.000 0.443 380 N N -0.678 117.857 118.700 -0.275 0.000 2.270 380 N HA -0.145 4.595 4.740 0.000 0.000 0.181 380 N C 1.868 177.224 175.510 -0.257 0.000 1.016 380 N CA 1.335 54.229 53.050 -0.260 0.000 0.870 380 N CB -0.260 38.034 38.487 -0.323 0.000 0.979 380 N HN 0.494 nan 8.380 nan 0.000 0.431 381 R N 0.174 120.497 120.500 -0.295 0.000 2.091 381 R HA -0.067 4.274 4.340 0.000 0.000 0.238 381 R C 1.925 178.170 176.300 -0.093 0.000 1.136 381 R CA 1.192 57.176 56.100 -0.194 0.000 0.959 381 R CB -0.301 29.921 30.300 -0.129 0.000 0.856 381 R HN 0.292 nan 8.270 nan 0.000 0.437 382 L N 0.556 121.740 121.223 -0.064 0.000 2.046 382 L HA -0.222 4.118 4.340 0.000 0.000 0.208 382 L C 2.409 179.235 176.870 -0.073 0.000 1.077 382 L CA 0.850 55.684 54.840 -0.010 0.000 0.747 382 L CB -0.422 41.715 42.059 0.129 0.000 0.896 382 L HN 0.255 nan 8.230 nan 0.000 0.432 383 I N 0.341 120.860 120.570 -0.086 0.000 2.127 383 I HA -0.303 3.867 4.170 0.000 0.000 0.241 383 I C 2.879 178.989 176.117 -0.012 0.000 1.075 383 I CA 1.802 63.047 61.300 -0.092 0.000 1.334 383 I CB -1.521 36.424 38.000 -0.093 0.000 1.040 383 I HN 0.211 nan 8.210 nan 0.000 0.405 384 A N 0.785 123.594 122.820 -0.018 0.000 1.908 384 A HA -0.223 4.097 4.320 0.000 0.000 0.218 384 A C 2.253 179.870 177.584 0.056 0.000 1.181 384 A CA 1.643 53.714 52.037 0.056 0.000 0.627 384 A CB -0.593 18.387 19.000 -0.034 0.000 0.818 384 A HN 0.412 nan 8.150 nan 0.000 0.445 385 K N -1.388 118.997 120.400 -0.025 0.000 2.504 385 K HA 0.139 4.459 4.320 0.000 0.000 0.195 385 K C 1.007 177.525 176.600 -0.137 0.000 1.036 385 K CA 0.466 56.723 56.287 -0.049 0.000 0.984 385 K CB -0.237 32.248 32.500 -0.026 0.000 0.788 385 K HN 0.721 nan 8.250 nan 0.000 0.488 386 G N 1.827 110.485 108.800 -0.237 0.000 2.176 386 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 386 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 386 G C 0.738 175.274 174.900 -0.606 0.000 1.024 386 G CA 0.146 44.896 45.100 -0.584 0.000 0.755 386 G HN 0.169 nan 8.290 nan 0.000 0.507 387 R N -0.849 119.427 120.500 -0.373 0.000 2.173 387 R HA 0.280 4.620 4.340 0.000 0.000 0.208 387 R C 1.170 177.226 176.300 -0.406 0.000 1.035 387 R CA 0.747 56.689 56.100 -0.263 0.000 1.004 387 R CB 0.173 30.423 30.300 -0.083 0.000 0.917 387 R HN 0.491 nan 8.270 nan 0.000 0.462 388 I N 1.304 121.571 120.570 -0.505 0.000 2.569 388 I HA 0.286 4.456 4.170 0.000 0.000 0.296 388 I C -0.032 175.715 176.117 -0.616 0.000 1.028 388 I CA -0.782 60.233 61.300 -0.475 0.000 1.082 388 I CB 1.785 39.601 38.000 -0.306 0.000 1.264 388 I HN 0.027 nan 8.210 nan 0.000 0.429 389 H N 4.362 123.401 119.070 -0.051 0.000 2.679 389 H HA 0.423 4.979 4.556 0.000 0.000 0.367 389 H C -2.460 172.882 175.328 0.023 0.000 1.162 389 H CA -1.804 54.237 56.048 -0.012 0.000 1.181 389 H CB 2.106 31.861 29.762 -0.012 0.000 1.693 389 H HN 0.257 nan 8.280 nan 0.000 0.538 390 P HA -0.011 nan 4.420 nan 0.000 0.269 390 P C 0.361 177.626 177.300 -0.058 0.000 1.209 390 P CA -0.138 63.036 63.100 0.123 0.000 0.776 390 P CB 0.674 32.412 31.700 0.064 0.000 0.876 391 T N -0.926 113.487 114.554 -0.236 0.000 3.393 391 T HA 0.328 4.679 4.350 0.000 0.000 0.255 391 T C 0.451 174.920 174.700 -0.385 0.000 1.008 391 T CA -0.555 61.162 62.100 -0.637 0.000 1.053 391 T CB -0.794 67.207 68.868 -1.445 0.000 1.120 391 T HN 0.167 nan 8.240 nan 0.000 0.538 392 L N 2.499 123.651 121.223 -0.117 0.000 2.462 392 L HA 0.213 4.553 4.340 0.000 0.000 0.272 392 L C 1.575 178.463 176.870 0.030 0.000 1.166 392 L CA -0.161 54.656 54.840 -0.037 0.000 0.880 392 L CB 0.820 42.875 42.059 -0.006 0.000 1.142 392 L HN 0.612 nan 8.230 nan 0.000 0.473 393 S N 1.814 117.538 115.700 0.040 0.000 2.506 393 S HA 0.209 4.680 4.470 0.000 0.000 0.219 393 S C 0.447 175.031 174.600 -0.027 0.000 1.031 393 S CA -0.257 57.992 58.200 0.082 0.000 0.911 393 S CB 0.671 63.972 63.200 0.169 0.000 0.812 393 S HN 0.535 nan 8.310 nan 0.000 0.497 394 K N 0.721 121.062 120.400 -0.098 0.000 2.562 394 K HA 0.574 4.894 4.320 0.000 0.000 0.267 394 K C -2.240 174.274 176.600 -0.144 0.000 0.938 394 K CA -0.350 55.814 56.287 -0.206 0.000 0.840 394 K CB 2.599 34.821 32.500 -0.463 0.000 1.390 394 K HN 0.090 nan 8.250 nan 0.000 0.428 395 V N 3.578 123.375 119.914 -0.195 0.000 2.686 395 V HA 0.470 4.590 4.120 0.000 0.000 0.306 395 V C -1.229 174.731 176.094 -0.223 0.000 1.065 395 V CA -0.895 61.343 62.300 -0.103 0.000 0.894 395 V CB 1.624 33.418 31.823 -0.047 0.000 1.004 395 V HN 0.648 nan 8.190 nan 0.000 0.424 396 Y N 1.288 121.574 120.300 -0.023 0.000 2.496 396 Y HA 0.599 5.149 4.550 0.000 0.000 0.331 396 Y C 1.050 176.950 175.900 -0.001 0.000 1.140 396 Y CA -0.447 57.647 58.100 -0.011 0.000 1.166 396 Y CB 2.047 40.502 38.460 -0.007 0.000 1.249 396 Y HN 0.733 nan 8.280 nan 0.000 0.479 397 S N 1.168 116.969 115.700 0.168 0.000 2.632 397 S HA 0.125 4.595 4.470 0.000 0.000 0.267 397 S C 0.855 175.516 174.600 0.103 0.000 1.276 397 S CA -0.744 57.518 58.200 0.103 0.000 0.998 397 S CB 0.923 64.164 63.200 0.069 0.000 0.953 397 S HN 0.699 nan 8.310 nan 0.000 0.547 398 L N 1.571 122.833 121.223 0.065 0.000 2.042 398 L HA -0.150 4.191 4.340 0.000 0.000 0.210 398 L C 2.524 179.416 176.870 0.037 0.000 1.076 398 L CA 2.207 57.075 54.840 0.048 0.000 0.749 398 L CB -1.202 40.883 42.059 0.042 0.000 0.893 398 L HN 0.950 nan 8.230 nan 0.000 0.432 399 E N -1.999 118.224 120.200 0.038 0.000 2.333 399 E HA -0.196 4.154 4.350 0.000 0.000 0.198 399 E C 0.472 177.084 176.600 0.020 0.000 1.007 399 E CA 1.248 57.663 56.400 0.025 0.000 0.845 399 E CB -0.363 29.353 29.700 0.026 0.000 0.766 399 E HN 0.481 nan 8.360 nan 0.000 0.507 400 D N 0.541 120.968 120.400 0.046 0.000 2.427 400 D HA 0.057 4.697 4.640 0.000 0.000 0.224 400 D C 0.657 176.903 176.300 -0.090 0.000 1.157 400 D CA 0.105 54.124 54.000 0.032 0.000 0.828 400 D CB 0.558 41.482 40.800 0.208 0.000 0.974 400 D HN 0.079 nan 8.370 nan 0.000 0.498 401 T N -0.272 114.242 114.554 -0.067 0.000 2.833 401 T HA -0.097 4.254 4.350 0.000 0.000 0.269 401 T C 2.051 176.657 174.700 -0.157 0.000 1.054 401 T CA 1.363 63.398 62.100 -0.109 0.000 1.135 401 T CB -0.143 68.692 68.868 -0.055 0.000 0.869 401 T HN 0.327 nan 8.240 nan 0.000 0.466 402 G N 1.149 109.873 108.800 -0.126 0.000 2.514 402 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 402 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 402 G C 1.515 176.337 174.900 -0.129 0.000 1.198 402 G CA 1.371 46.402 45.100 -0.114 0.000 0.780 402 G HN 0.428 nan 8.290 nan 0.000 0.565 403 Q N 0.779 120.461 119.800 -0.197 0.000 2.096 403 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 403 Q C 2.692 178.456 176.000 -0.393 0.000 0.982 403 Q CA 2.130 57.787 55.803 -0.243 0.000 0.850 403 Q CB -0.752 27.838 28.738 -0.247 0.000 0.901 403 Q HN 0.413 nan 8.270 nan 0.000 0.422 404 A N 0.166 122.544 122.820 -0.736 0.000 1.883 404 A HA -0.085 4.235 4.320 0.000 0.000 0.217 404 A C 2.295 179.765 177.584 -0.190 0.000 1.186 404 A CA 2.075 53.731 52.037 -0.635 0.000 0.624 404 A CB -1.230 17.471 19.000 -0.499 0.000 0.822 404 A HN 0.531 nan 8.150 nan 0.000 0.444 405 A N -1.613 121.124 122.820 -0.139 0.000 1.898 405 A HA -0.083 4.237 4.320 0.000 0.000 0.216 405 A C 2.110 179.693 177.584 -0.003 0.000 1.181 405 A CA 1.612 53.604 52.037 -0.076 0.000 0.620 405 A CB -0.857 18.084 19.000 -0.099 0.000 0.819 405 A HN 0.737 nan 8.150 nan 0.000 0.442 406 Y N 1.416 121.663 120.300 -0.088 0.000 2.081 406 Y HA -0.321 4.230 4.550 0.000 0.000 0.280 406 Y C 1.936 177.857 175.900 0.036 0.000 1.163 406 Y CA 2.393 60.485 58.100 -0.014 0.000 1.135 406 Y CB -0.332 38.107 38.460 -0.036 0.000 0.970 406 Y HN 0.380 nan 8.280 nan 0.000 0.498 407 D N -0.448 120.036 120.400 0.140 0.000 2.104 407 D HA -0.201 4.439 4.640 0.000 0.000 0.194 407 D C 2.389 178.699 176.300 0.017 0.000 0.994 407 D CA 1.871 55.934 54.000 0.105 0.000 0.830 407 D CB -0.624 40.394 40.800 0.364 0.000 0.959 407 D HN 0.332 nan 8.370 nan 0.000 0.452 408 V N 0.430 120.372 119.914 0.045 0.000 2.307 408 V HA -0.258 3.862 4.120 0.000 0.000 0.245 408 V C 2.275 178.407 176.094 0.064 0.000 1.045 408 V CA 1.740 64.053 62.300 0.021 0.000 1.024 408 V CB -0.655 31.129 31.823 -0.065 0.000 0.651 408 V HN 0.247 nan 8.190 nan 0.000 0.449 409 H N 1.083 120.099 119.070 -0.090 0.000 2.357 409 H HA -0.168 4.388 4.556 0.000 0.000 0.296 409 H C 2.157 177.392 175.328 -0.155 0.000 1.108 409 H CA 1.853 57.825 56.048 -0.126 0.000 1.273 409 H CB 0.027 29.660 29.762 -0.214 0.000 1.367 409 H HN 0.175 nan 8.280 nan 0.000 0.498 410 R N 0.267 120.592 120.500 -0.292 0.000 2.317 410 R HA 0.070 4.410 4.340 0.000 0.000 0.208 410 R C 0.076 176.270 176.300 -0.177 0.000 0.914 410 R CA 0.478 56.378 56.100 -0.334 0.000 1.060 410 R CB -0.238 29.802 30.300 -0.434 0.000 1.015 410 R HN 0.468 nan 8.270 nan 0.000 0.498 411 N N 0.956 119.608 118.700 -0.080 0.000 2.740 411 N HA -0.178 4.562 4.740 0.000 0.000 0.248 411 N C 0.461 175.924 175.510 -0.079 0.000 1.062 411 N CA 0.367 53.410 53.050 -0.012 0.000 0.704 411 N CB -1.109 37.389 38.487 0.019 0.000 0.968 411 N HN 0.107 nan 8.380 nan 0.000 0.547 412 L N 0.167 121.273 121.223 -0.195 0.000 2.156 412 L HA -0.008 4.332 4.340 0.000 0.000 0.208 412 L C 1.196 177.773 176.870 -0.488 0.000 1.095 412 L CA 1.634 56.229 54.840 -0.409 0.000 0.770 412 L CB -0.262 41.413 42.059 -0.640 0.000 0.914 412 L HN 0.403 nan 8.230 nan 0.000 0.439 413 H N -1.334 117.780 119.070 0.074 0.000 2.621 413 H HA 0.469 5.026 4.556 0.000 0.000 0.360 413 H C -0.273 175.117 175.328 0.105 0.000 1.163 413 H CA -1.018 55.084 56.048 0.089 0.000 1.194 413 H CB 1.218 31.037 29.762 0.096 0.000 1.649 413 H HN -0.088 nan 8.280 nan 0.000 0.532 414 Q N 0.256 120.219 119.800 0.272 0.000 2.256 414 Q HA 0.350 4.690 4.340 0.000 0.000 0.232 414 Q C 1.223 177.407 176.000 0.305 0.000 0.965 414 Q CA 0.242 56.220 55.803 0.292 0.000 0.908 414 Q CB 1.083 30.001 28.738 0.300 0.000 1.209 414 Q HN 1.009 nan 8.270 nan 0.000 0.489 415 G N 1.671 110.594 108.800 0.205 0.000 2.574 415 G HA2 -0.246 3.714 3.960 0.000 0.000 0.286 415 G HA3 -0.246 3.714 3.960 0.000 0.000 0.286 415 G C -0.606 174.226 174.900 -0.113 0.000 1.212 415 G CA -0.023 44.940 45.100 -0.229 0.000 0.979 415 G HN 0.445 nan 8.290 nan 0.000 0.557 416 K N 0.136 120.451 120.400 -0.141 0.000 2.182 416 K HA 0.615 4.935 4.320 0.000 0.000 0.262 416 K C -0.243 176.345 176.600 -0.021 0.000 0.957 416 K CA -0.614 55.642 56.287 -0.053 0.000 0.842 416 K CB 1.972 34.462 32.500 -0.016 0.000 1.099 416 K HN 0.483 nan 8.250 nan 0.000 0.438 417 V N 2.312 122.221 119.914 -0.009 0.000 2.364 417 V HA 0.355 4.475 4.120 0.000 0.000 0.272 417 V C 0.789 176.902 176.094 0.031 0.000 1.036 417 V CA -0.745 61.565 62.300 0.016 0.000 0.880 417 V CB 1.080 32.935 31.823 0.054 0.000 0.991 417 V HN 0.836 nan 8.190 nan 0.000 0.460 418 G N 3.517 112.342 108.800 0.042 0.000 2.462 418 G HA2 0.634 4.594 3.960 0.000 0.000 0.319 418 G HA3 0.634 4.594 3.960 0.000 0.000 0.319 418 G C -1.053 173.898 174.900 0.085 0.000 1.171 418 G CA -0.498 44.632 45.100 0.051 0.000 0.920 418 G HN 0.562 nan 8.290 nan 0.000 0.499 419 V N 1.281 121.239 119.914 0.074 0.000 2.569 419 V HA 0.310 4.430 4.120 0.000 0.000 0.301 419 V C -0.093 176.043 176.094 0.069 0.000 1.044 419 V CA -0.578 61.773 62.300 0.084 0.000 0.874 419 V CB 1.498 33.359 31.823 0.062 0.000 1.002 419 V HN 0.627 nan 8.190 nan 0.000 0.424 420 L N 3.581 124.845 121.223 0.068 0.000 2.380 420 L HA 0.362 4.703 4.340 0.000 0.000 0.273 420 L C 0.627 177.518 176.870 0.034 0.000 1.138 420 L CA -0.091 54.779 54.840 0.050 0.000 0.832 420 L CB 0.812 42.899 42.059 0.046 0.000 1.124 420 L HN 0.791 nan 8.230 nan 0.000 0.454 421 C N 1.664 120.969 119.300 0.008 0.000 3.434 421 C HA 0.163 4.623 4.460 0.000 0.000 0.227 421 C C 2.105 177.080 174.990 -0.024 0.000 2.110 421 C CA -0.344 58.675 59.018 0.002 0.000 1.357 421 C CB -0.299 27.443 27.740 0.004 0.000 1.454 421 C HN 0.809 nan 8.230 nan 0.000 0.755 422 L N 1.477 122.651 121.223 -0.082 0.000 2.209 422 L HA 0.172 4.512 4.340 0.000 0.000 0.207 422 L C 1.464 178.266 176.870 -0.113 0.000 1.094 422 L CA 0.325 55.103 54.840 -0.104 0.000 0.790 422 L CB -0.604 41.360 42.059 -0.160 0.000 0.932 422 L HN 0.352 nan 8.230 nan 0.000 0.447 423 A N 1.488 124.221 122.820 -0.145 0.000 2.561 423 A HA 0.048 4.368 4.320 0.000 0.000 0.251 423 A C -1.285 176.296 177.584 -0.006 0.000 1.062 423 A CA -0.702 51.293 52.037 -0.071 0.000 0.761 423 A CB -0.306 18.695 19.000 0.001 0.000 0.986 423 A HN 0.106 nan 8.150 nan 0.000 0.510 424 P HA 0.061 nan 4.420 nan 0.000 0.231 424 P C 0.203 177.521 177.300 0.030 0.000 1.168 424 P CA 0.992 64.103 63.100 0.018 0.000 0.779 424 P CB 0.457 32.168 31.700 0.019 0.000 0.844 425 E N -0.728 119.501 120.200 0.047 0.000 2.445 425 E HA 0.274 4.624 4.350 0.000 0.000 0.279 425 E C -1.038 175.602 176.600 0.068 0.000 1.018 425 E CA -0.834 55.594 56.400 0.047 0.000 0.816 425 E CB 1.118 30.843 29.700 0.041 0.000 1.356 425 E HN -0.143 nan 8.360 nan 0.000 0.462 426 E N 0.105 120.334 120.200 0.049 0.000 2.390 426 E HA 0.421 4.771 4.350 0.000 0.000 0.261 426 E C 0.272 176.906 176.600 0.056 0.000 1.076 426 E CA 0.586 57.017 56.400 0.052 0.000 0.905 426 E CB 0.412 30.125 29.700 0.021 0.000 0.984 426 E HN 0.788 nan 8.360 nan 0.000 0.427 427 G N 1.492 110.325 108.800 0.054 0.000 2.136 427 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 427 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 427 G C 0.006 174.918 174.900 0.019 0.000 0.989 427 G CA -0.023 45.091 45.100 0.023 0.000 0.682 427 G HN 0.287 nan 8.290 nan 0.000 0.522 428 L N -1.041 120.227 121.223 0.076 0.000 2.387 428 L HA 0.706 5.046 4.340 0.000 0.000 0.266 428 L C 1.716 178.482 176.870 -0.173 0.000 1.059 428 L CA 0.034 54.927 54.840 0.089 0.000 0.801 428 L CB 1.425 43.653 42.059 0.281 0.000 1.223 428 L HN 0.949 nan 8.230 nan 0.000 0.456 429 G N 0.808 109.455 108.800 -0.254 0.000 2.175 429 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 429 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 429 G C -0.062 174.479 174.900 -0.598 0.000 0.982 429 G CA 0.043 44.665 45.100 -0.796 0.000 0.641 429 G HN 0.600 nan 8.290 nan 0.000 0.527 430 V N 0.539 120.259 119.914 -0.323 0.000 2.488 430 V HA 0.699 4.819 4.120 0.000 0.000 0.277 430 V C 1.258 177.274 176.094 -0.130 0.000 1.046 430 V CA 0.368 62.538 62.300 -0.216 0.000 0.986 430 V CB 0.945 32.688 31.823 -0.133 0.000 0.989 430 V HN 0.354 nan 8.190 nan 0.000 0.475 431 R N 2.940 123.375 120.500 -0.108 0.000 2.195 431 R HA 0.227 4.567 4.340 0.000 0.000 0.197 431 R C 0.104 176.393 176.300 -0.017 0.000 0.990 431 R CA 0.212 56.279 56.100 -0.055 0.000 1.048 431 R CB 0.315 30.583 30.300 -0.053 0.000 0.997 431 R HN 0.789 nan 8.270 nan 0.000 0.502 432 D N 0.969 121.371 120.400 0.004 0.000 2.493 432 D HA 0.097 4.737 4.640 0.000 0.000 0.235 432 D C 0.491 176.814 176.300 0.039 0.000 1.117 432 D CA -0.193 53.825 54.000 0.029 0.000 0.930 432 D CB 0.857 41.691 40.800 0.056 0.000 1.010 432 D HN -0.181 nan 8.370 nan 0.000 0.514 433 R N 1.555 122.064 120.500 0.014 0.000 2.235 433 R HA -0.050 4.290 4.340 0.000 0.000 0.213 433 R C 1.312 177.615 176.300 0.006 0.000 1.059 433 R CA 1.010 57.117 56.100 0.011 0.000 0.997 433 R CB 0.347 30.646 30.300 -0.000 0.000 0.884 433 R HN 0.224 nan 8.270 nan 0.000 0.462 434 E N -0.142 120.057 120.200 -0.001 0.000 2.076 434 E HA -0.079 4.271 4.350 0.000 0.000 0.190 434 E C 1.453 178.026 176.600 -0.044 0.000 0.979 434 E CA 1.019 57.406 56.400 -0.022 0.000 0.807 434 E CB 0.039 29.725 29.700 -0.022 0.000 0.761 434 E HN 0.127 nan 8.360 nan 0.000 0.454 435 K N 0.373 120.759 120.400 -0.023 0.000 2.097 435 K HA -0.118 4.202 4.320 0.000 0.000 0.205 435 K C 2.231 178.819 176.600 -0.021 0.000 1.050 435 K CA 0.965 57.217 56.287 -0.059 0.000 0.938 435 K CB 0.032 32.504 32.500 -0.046 0.000 0.718 435 K HN -0.066 nan 8.250 nan 0.000 0.442 436 R N 0.344 120.897 120.500 0.088 0.000 2.080 436 R HA -0.173 4.167 4.340 0.000 0.000 0.236 436 R C 2.156 178.479 176.300 0.038 0.000 1.137 436 R CA 1.691 57.873 56.100 0.137 0.000 0.943 436 R CB -0.425 29.940 30.300 0.108 0.000 0.846 436 R HN 0.245 nan 8.270 nan 0.000 0.431 437 A N 0.754 123.566 122.820 -0.014 0.000 1.948 437 A HA -0.294 4.026 4.320 0.000 0.000 0.220 437 A C 2.114 179.640 177.584 -0.097 0.000 1.177 437 A CA 1.844 53.855 52.037 -0.043 0.000 0.636 437 A CB -0.761 18.213 19.000 -0.043 0.000 0.815 437 A HN 0.649 nan 8.150 nan 0.000 0.449 438 Q N -1.561 118.125 119.800 -0.190 0.000 2.124 438 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 438 Q C 1.006 176.778 176.000 -0.380 0.000 0.977 438 Q CA 1.570 57.164 55.803 -0.349 0.000 0.850 438 Q CB -0.081 28.327 28.738 -0.549 0.000 0.901 438 Q HN 0.834 nan 8.270 nan 0.000 0.429 439 H N -0.796 118.250 119.070 -0.041 0.000 2.672 439 H HA 0.052 4.608 4.556 0.000 0.000 0.277 439 H C 1.466 176.720 175.328 -0.123 0.000 1.074 439 H CA -0.132 55.864 56.048 -0.086 0.000 1.173 439 H CB 0.712 30.477 29.762 0.006 0.000 1.558 439 H HN 0.205 nan 8.280 nan 0.000 0.539 440 L N 1.341 122.573 121.223 0.014 0.000 2.012 440 L HA -0.143 4.197 4.340 0.000 0.000 0.210 440 L C 1.693 178.546 176.870 -0.028 0.000 1.073 440 L CA 1.804 56.647 54.840 0.005 0.000 0.748 440 L CB -0.236 41.822 42.059 -0.001 0.000 0.891 440 L HN 0.062 nan 8.230 nan 0.000 0.431 441 D N -0.644 119.729 120.400 -0.044 0.000 2.178 441 D HA -0.120 4.520 4.640 0.000 0.000 0.202 441 D C 2.080 178.337 176.300 -0.073 0.000 0.974 441 D CA 1.309 55.281 54.000 -0.048 0.000 0.841 441 D CB 0.123 40.898 40.800 -0.042 0.000 0.953 441 D HN 0.508 nan 8.370 nan 0.000 0.478 442 A N 0.733 123.463 122.820 -0.151 0.000 1.872 442 A HA -0.071 4.249 4.320 0.000 0.000 0.214 442 A C 2.331 179.801 177.584 -0.191 0.000 1.187 442 A CA 0.534 52.420 52.037 -0.253 0.000 0.614 442 A CB -0.590 18.037 19.000 -0.621 0.000 0.826 442 A HN 0.137 nan 8.150 nan 0.000 0.442 443 I N 0.078 120.537 120.570 -0.186 0.000 2.264 443 I HA -0.280 3.890 4.170 0.000 0.000 0.248 443 I C 1.443 177.579 176.117 0.031 0.000 1.111 443 I CA 1.593 62.881 61.300 -0.019 0.000 1.382 443 I CB -0.360 37.660 38.000 0.033 0.000 1.060 443 I HN 0.385 nan 8.210 nan 0.000 0.418 444 N N -0.061 118.650 118.700 0.019 0.000 2.268 444 N HA 0.093 4.833 4.740 0.000 0.000 0.204 444 N C 1.417 176.964 175.510 0.062 0.000 1.124 444 N CA -0.228 52.847 53.050 0.041 0.000 0.838 444 N CB 0.208 38.705 38.487 0.016 0.000 0.994 444 N HN 0.164 nan 8.380 nan 0.000 0.489 445 R N -0.073 120.476 120.500 0.081 0.000 2.139 445 R HA -0.122 4.218 4.340 0.000 0.000 0.243 445 R C 0.527 176.827 176.300 0.000 0.000 1.145 445 R CA 1.246 57.370 56.100 0.039 0.000 0.976 445 R CB -0.194 30.133 30.300 0.044 0.000 0.866 445 R HN 0.280 nan 8.270 nan 0.000 0.449 446 F N 0.200 120.125 119.950 -0.040 0.000 2.765 446 F HA 0.102 4.630 4.527 0.000 0.000 0.302 446 F C 1.291 177.079 175.800 -0.020 0.000 1.111 446 F CA 0.151 58.132 58.000 -0.031 0.000 1.359 446 F CB 0.092 39.067 39.000 -0.041 0.000 1.097 446 F HN -0.231 nan 8.300 nan 0.000 0.577 447 R N 0.000 120.568 120.500 0.114 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.135 56.100 0.058 0.000 0.921 447 R CB 0.000 30.321 30.300 0.035 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535