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 3m47_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXGETLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGAIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.315 176.300 0.025 0.000 0.893 5 R CA 0.000 56.132 56.100 0.054 0.000 0.921 5 R CB 0.000 30.345 30.300 0.075 0.000 0.687 6 V N 1.653 121.572 119.914 0.010 0.000 2.407 6 V HA -0.197 3.933 4.120 0.016 0.000 0.248 6 V C 1.393 177.471 176.094 -0.027 0.000 1.055 6 V CA 2.802 65.098 62.300 -0.008 0.000 1.049 6 V CB -0.028 31.792 31.823 -0.006 0.000 0.662 6 V HN 0.806 nan 8.190 nan 0.000 0.455 7 D N 0.208 120.593 120.400 -0.024 0.000 2.340 7 D HA 0.020 4.670 4.640 0.016 0.000 0.220 7 D C 0.557 176.813 176.300 -0.072 0.000 1.039 7 D CA 0.894 54.869 54.000 -0.041 0.000 0.866 7 D CB -0.162 40.622 40.800 -0.026 0.000 0.913 7 D HN 0.504 nan 8.370 nan 0.000 0.523 8 V N -2.232 117.628 119.914 -0.091 0.000 3.046 8 V HA 0.548 4.678 4.120 0.016 0.000 0.316 8 V C 0.524 176.435 176.094 -0.306 0.000 1.104 8 V CA -1.534 60.646 62.300 -0.200 0.000 1.006 8 V CB 1.688 33.419 31.823 -0.154 0.000 1.058 8 V HN 0.109 nan 8.190 nan 0.000 0.440 9 M N 0.632 119.923 119.600 -0.514 0.000 2.250 9 M HA 0.377 4.866 4.480 0.016 0.000 0.337 9 M C -0.720 175.356 176.300 -0.373 0.000 1.161 9 M CA 0.594 55.637 55.300 -0.427 0.000 1.088 9 M CB -0.298 32.057 32.600 -0.409 0.000 1.639 9 M HN 0.622 nan 8.290 nan 0.000 0.447 10 D N 3.565 123.876 120.400 -0.149 0.000 2.313 10 D HA 0.408 5.058 4.640 0.016 0.000 0.239 10 D C -0.878 175.430 176.300 0.014 0.000 1.142 10 D CA -0.201 53.779 54.000 -0.033 0.000 0.847 10 D CB 1.543 42.337 40.800 -0.008 0.000 1.082 10 D HN 0.464 nan 8.370 nan 0.000 0.480 11 V N 4.268 124.244 119.914 0.105 0.000 2.370 11 V HA 0.204 4.333 4.120 0.016 0.000 0.279 11 V C 0.550 176.709 176.094 0.108 0.000 1.029 11 V CA -0.760 61.619 62.300 0.133 0.000 0.870 11 V CB 1.425 33.395 31.823 0.244 0.000 0.984 11 V HN 0.536 nan 8.190 nan 0.000 0.451 12 M N 5.780 125.428 119.600 0.080 0.000 2.260 12 M HA 0.104 4.594 4.480 0.016 0.000 0.348 12 M C 0.987 177.336 176.300 0.081 0.000 1.342 12 M CA 0.663 56.005 55.300 0.071 0.000 1.040 12 M CB -0.226 32.410 32.600 0.060 0.000 1.810 12 M HN 0.824 nan 8.290 nan 0.000 0.453 13 N N 3.461 122.206 118.700 0.076 0.000 2.732 13 N HA -0.243 4.506 4.740 0.016 0.000 0.250 13 N C -0.520 175.031 175.510 0.068 0.000 1.097 13 N CA 1.506 54.600 53.050 0.073 0.000 0.812 13 N CB -1.041 37.499 38.487 0.087 0.000 1.148 13 N HN 0.905 nan 8.380 nan 0.000 0.572 14 R N -2.493 118.057 120.500 0.084 0.000 3.758 14 R HA -0.213 4.137 4.340 0.016 0.000 0.299 14 R C -0.440 175.900 176.300 0.068 0.000 1.182 14 R CA 1.016 57.167 56.100 0.085 0.000 0.809 14 R CB -1.743 28.593 30.300 0.060 0.000 1.249 14 R HN 0.304 nan 8.270 nan 0.000 0.497 15 L N 0.881 122.147 121.223 0.072 0.000 2.404 15 L HA 0.522 4.872 4.340 0.016 0.000 0.272 15 L C -0.479 176.426 176.870 0.059 0.000 0.980 15 L CA -0.572 54.301 54.840 0.055 0.000 0.836 15 L CB 1.547 43.635 42.059 0.048 0.000 1.238 15 L HN 0.095 nan 8.230 nan 0.000 0.408 16 I N 5.333 125.930 120.570 0.045 0.000 2.336 16 I HA 0.280 4.460 4.170 0.016 0.000 0.292 16 I C -0.551 175.579 176.117 0.022 0.000 0.991 16 I CA -0.839 60.479 61.300 0.031 0.000 1.227 16 I CB 1.696 39.703 38.000 0.013 0.000 1.366 16 I HN 0.478 nan 8.210 nan 0.000 0.466 17 L N 7.331 128.567 121.223 0.023 0.000 2.313 17 L HA 0.440 4.790 4.340 0.016 0.000 0.282 17 L C 0.392 177.272 176.870 0.017 0.000 1.092 17 L CA 0.094 54.957 54.840 0.038 0.000 0.831 17 L CB 0.799 42.885 42.059 0.045 0.000 1.159 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.335 129.187 122.820 0.054 0.000 2.527 18 A HA 0.393 4.722 4.320 0.016 0.000 0.313 18 A C 0.097 177.709 177.584 0.047 0.000 1.410 18 A CA -0.473 51.586 52.037 0.038 0.000 1.060 18 A CB -0.502 18.541 19.000 0.072 0.000 1.137 18 A HN 0.761 nan 8.150 nan 0.000 0.542 19 M N 2.978 122.534 119.600 -0.073 0.000 2.725 19 M HA 0.251 4.741 4.480 0.016 0.000 0.322 19 M C -0.591 175.553 176.300 -0.260 0.000 1.393 19 M CA -0.661 54.539 55.300 -0.166 0.000 1.452 19 M CB -0.374 32.172 32.600 -0.091 0.000 1.242 19 M HN 0.491 nan 8.290 nan 0.000 0.487 20 D N 3.016 123.137 120.400 -0.465 0.000 2.349 20 D HA 0.161 4.811 4.640 0.016 0.000 0.214 20 D C 0.170 176.270 176.300 -0.334 0.000 1.063 20 D CA 0.252 54.069 54.000 -0.306 0.000 0.847 20 D CB 0.099 40.833 40.800 -0.109 0.000 0.933 20 D HN 0.492 nan 8.370 nan 0.000 0.513 21 L N 0.563 121.499 121.223 -0.479 0.000 2.483 21 L HA 0.119 4.469 4.340 0.016 0.000 0.276 21 L C 1.714 178.532 176.870 -0.086 0.000 1.213 21 L CA 0.166 54.860 54.840 -0.243 0.000 0.843 21 L CB 0.718 42.656 42.059 -0.201 0.000 1.107 21 L HN -0.199 nan 8.230 nan 0.000 0.487 22 M N 1.534 121.115 119.600 -0.032 0.000 2.382 22 M HA 0.081 4.571 4.480 0.016 0.000 0.247 22 M C 0.208 176.521 176.300 0.023 0.000 1.104 22 M CA 0.112 55.414 55.300 0.003 0.000 1.030 22 M CB 0.029 32.633 32.600 0.008 0.000 1.424 22 M HN 0.658 nan 8.290 nan 0.000 0.486 23 N N 0.703 119.417 118.700 0.023 0.000 2.361 23 N HA 0.203 4.952 4.740 0.016 0.000 0.302 23 N C 0.240 175.777 175.510 0.045 0.000 1.074 23 N CA -0.361 52.709 53.050 0.032 0.000 0.850 23 N CB 1.814 40.316 38.487 0.025 0.000 1.228 23 N HN 0.102 nan 8.380 nan 0.000 0.491 24 R N 1.682 122.212 120.500 0.049 0.000 2.091 24 R HA -0.164 4.186 4.340 0.016 0.000 0.238 24 R C 0.398 176.716 176.300 0.030 0.000 1.136 24 R CA 1.827 57.959 56.100 0.055 0.000 0.959 24 R CB -0.129 30.196 30.300 0.041 0.000 0.856 24 R HN 0.601 nan 8.270 nan 0.000 0.437 25 D N 0.713 121.126 120.400 0.021 0.000 2.092 25 D HA -0.167 4.482 4.640 0.016 0.000 0.193 25 D C 1.530 177.845 176.300 0.024 0.000 0.994 25 D CA 1.539 55.549 54.000 0.015 0.000 0.828 25 D CB -0.470 40.339 40.800 0.015 0.000 0.963 25 D HN 0.301 nan 8.370 nan 0.000 0.450 26 D N 0.423 120.841 120.400 0.030 0.000 2.117 26 D HA -0.084 4.566 4.640 0.016 0.000 0.197 26 D C 2.023 178.348 176.300 0.042 0.000 0.987 26 D CA 1.344 55.365 54.000 0.036 0.000 0.829 26 D CB -0.419 40.402 40.800 0.034 0.000 0.961 26 D HN 0.155 nan 8.370 nan 0.000 0.460 27 A N 0.718 123.571 122.820 0.056 0.000 1.877 27 A HA -0.127 4.202 4.320 0.016 0.000 0.216 27 A C 2.394 180.036 177.584 0.096 0.000 1.186 27 A CA 1.020 53.126 52.037 0.114 0.000 0.620 27 A CB -0.838 18.298 19.000 0.225 0.000 0.822 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 L N -1.223 120.007 121.223 0.012 0.000 2.056 28 L HA -0.167 4.182 4.340 0.016 0.000 0.207 28 L C 2.792 179.709 176.870 0.078 0.000 1.078 28 L CA 1.683 56.524 54.840 0.001 0.000 0.749 28 L CB -0.513 41.512 42.059 -0.058 0.000 0.901 28 L HN 0.475 nan 8.230 nan 0.000 0.433 29 R N 0.237 120.764 120.500 0.045 0.000 2.082 29 R HA -0.167 4.183 4.340 0.016 0.000 0.234 29 R C 2.242 178.551 176.300 0.015 0.000 1.136 29 R CA 1.972 58.096 56.100 0.039 0.000 0.935 29 R CB -0.326 29.995 30.300 0.035 0.000 0.842 29 R HN 0.119 nan 8.270 nan 0.000 0.430 30 V N 0.505 120.431 119.914 0.020 0.000 2.332 30 V HA -0.249 3.880 4.120 0.016 0.000 0.248 30 V C 2.261 178.325 176.094 -0.050 0.000 1.055 30 V CA 2.362 64.674 62.300 0.020 0.000 1.038 30 V CB -0.636 31.231 31.823 0.073 0.000 0.651 30 V HN 0.520 nan 8.190 nan 0.000 0.450 31 T N 0.307 114.782 114.554 -0.132 0.000 2.737 31 T HA -0.077 4.283 4.350 0.016 0.000 0.265 31 T C 1.975 176.216 174.700 -0.765 0.000 1.038 31 T CA 1.441 63.318 62.100 -0.371 0.000 1.144 31 T CB -0.703 67.960 68.868 -0.341 0.000 0.866 31 T HN 0.608 nan 8.240 nan 0.000 0.434 32 G N 1.622 109.926 108.800 -0.827 0.000 2.469 32 G HA2 -0.234 3.736 3.960 0.016 0.000 0.220 32 G HA3 -0.234 3.736 3.960 0.016 0.000 0.220 32 G C 1.335 176.131 174.900 -0.175 0.000 1.136 32 G CA 0.690 45.522 45.100 -0.446 0.000 0.759 32 G HN 0.554 nan 8.290 nan 0.000 0.562 33 E N -0.098 120.040 120.200 -0.104 0.000 2.472 33 E HA 0.005 4.364 4.350 0.016 0.000 0.200 33 E C 2.094 178.708 176.600 0.023 0.000 1.046 33 E CA 0.874 57.265 56.400 -0.016 0.000 0.871 33 E CB 0.101 29.812 29.700 0.017 0.000 0.806 33 E HN 0.562 nan 8.360 nan 0.000 0.533 34 V N -2.231 117.668 119.914 -0.025 0.000 3.432 34 V HA 0.268 4.398 4.120 0.016 0.000 0.298 34 V C 1.677 177.776 176.094 0.007 0.000 1.464 34 V CA -0.295 62.066 62.300 0.102 0.000 1.046 34 V CB 0.522 32.409 31.823 0.107 0.000 0.887 34 V HN -0.059 nan 8.190 nan 0.000 0.441 35 R N 2.216 122.653 120.500 -0.107 0.000 2.193 35 R HA -0.103 4.247 4.340 0.016 0.000 0.229 35 R C 1.924 178.162 176.300 -0.104 0.000 1.110 35 R CA 2.063 58.113 56.100 -0.083 0.000 0.988 35 R CB -0.666 29.613 30.300 -0.034 0.000 0.871 35 R HN 0.770 nan 8.270 nan 0.000 0.458 36 E N -1.327 118.720 120.200 -0.255 0.000 2.268 36 E HA -0.184 4.176 4.350 0.016 0.000 0.195 36 E C 0.553 176.886 176.600 -0.445 0.000 0.995 36 E CA 0.985 57.130 56.400 -0.425 0.000 0.836 36 E CB 0.044 29.326 29.700 -0.697 0.000 0.763 36 E HN 0.498 nan 8.360 nan 0.000 0.491 37 Y N -0.610 119.691 120.300 0.002 0.000 2.535 37 Y HA 0.362 4.922 4.550 0.016 0.000 0.266 37 Y C 0.672 176.578 175.900 0.010 0.000 1.088 37 Y CA -0.035 58.068 58.100 0.005 0.000 1.285 37 Y CB 0.849 39.309 38.460 0.000 0.000 1.166 37 Y HN -0.113 nan 8.280 nan 0.000 0.525 38 I N 0.961 121.606 120.570 0.125 0.000 2.608 38 I HA 0.184 4.363 4.170 0.016 0.000 0.295 38 I C -0.375 175.776 176.117 0.056 0.000 1.049 38 I CA -0.512 60.840 61.300 0.087 0.000 1.063 38 I CB 2.173 40.220 38.000 0.079 0.000 1.248 38 I HN 0.001 nan 8.210 nan 0.000 0.424 39 D N 1.871 122.307 120.400 0.060 0.000 2.500 39 D HA 0.081 4.731 4.640 0.016 0.000 0.217 39 D C -0.166 176.172 176.300 0.063 0.000 1.159 39 D CA 0.078 54.115 54.000 0.062 0.000 0.828 39 D CB 0.713 41.545 40.800 0.052 0.000 1.039 39 D HN 0.296 nan 8.370 nan 0.000 0.512 40 T N 0.394 114.981 114.554 0.055 0.000 2.881 40 T HA 0.539 4.899 4.350 0.016 0.000 0.291 40 T C -0.792 173.915 174.700 0.011 0.000 0.990 40 T CA -0.547 61.575 62.100 0.037 0.000 0.976 40 T CB 2.334 71.231 68.868 0.048 0.000 0.970 40 T HN -0.128 nan 8.240 nan 0.000 0.438 41 V N 3.401 123.300 119.914 -0.024 0.000 2.588 41 V HA 0.524 4.654 4.120 0.016 0.000 0.304 41 V C -0.088 175.910 176.094 -0.160 0.000 1.042 41 V CA -1.020 61.234 62.300 -0.078 0.000 0.877 41 V CB 2.097 33.870 31.823 -0.083 0.000 0.996 41 V HN 0.730 nan 8.190 nan 0.000 0.425 42 K N 4.678 124.980 120.400 -0.162 0.000 2.211 42 K HA 0.708 5.038 4.320 0.016 0.000 0.275 42 K C -0.987 175.478 176.600 -0.226 0.000 1.024 42 K CA -0.506 55.659 56.287 -0.203 0.000 0.887 42 K CB 1.076 33.474 32.500 -0.170 0.000 1.084 42 K HN 0.693 nan 8.250 nan 0.000 0.463 43 I N 0.498 120.909 120.570 -0.265 0.000 2.646 43 I HA 0.707 4.887 4.170 0.016 0.000 0.299 43 I C -0.062 175.980 176.117 -0.126 0.000 1.036 43 I CA -0.549 60.616 61.300 -0.225 0.000 1.074 43 I CB 2.152 39.967 38.000 -0.309 0.000 1.258 43 I HN 0.559 nan 8.210 nan 0.000 0.430 44 G N 2.268 111.049 108.800 -0.032 0.000 3.108 44 G HA2 0.385 4.355 3.960 0.016 0.000 0.268 44 G HA3 0.385 4.355 3.960 0.016 0.000 0.268 44 G C -0.251 174.710 174.900 0.101 0.000 1.361 44 G CA -0.622 44.506 45.100 0.047 0.000 1.047 44 G HN 0.721 nan 8.290 nan 0.000 0.540 45 Y N 0.382 120.714 120.300 0.053 0.000 2.224 45 Y HA -0.069 4.491 4.550 0.016 0.000 0.289 45 Y C 0.096 175.957 175.900 -0.066 0.000 1.146 45 Y CA 1.359 59.388 58.100 -0.118 0.000 1.182 45 Y CB -0.484 37.849 38.460 -0.212 0.000 0.983 45 Y HN 0.322 nan 8.280 nan 0.000 0.524 46 P HA -0.223 nan 4.420 nan 0.000 0.215 46 P C 1.599 178.929 177.300 0.052 0.000 1.153 46 P CA 1.275 64.411 63.100 0.060 0.000 0.853 46 P CB -0.026 31.697 31.700 0.037 0.000 0.788 47 L N 0.113 121.368 121.223 0.054 0.000 2.005 47 L HA -0.107 4.242 4.340 0.016 0.000 0.207 47 L C 2.236 179.157 176.870 0.084 0.000 1.072 47 L CA 1.746 56.623 54.840 0.060 0.000 0.744 47 L CB -1.408 40.683 42.059 0.053 0.000 0.895 47 L HN -0.103 nan 8.230 nan 0.000 0.433 48 V N -2.566 117.412 119.914 0.107 0.000 2.427 48 V HA -0.196 3.933 4.120 0.016 0.000 0.248 48 V C 2.339 178.480 176.094 0.079 0.000 1.051 48 V CA 1.757 64.129 62.300 0.120 0.000 1.048 48 V CB -0.967 30.965 31.823 0.181 0.000 0.666 48 V HN 0.446 nan 8.190 nan 0.000 0.456 49 L N 0.570 121.829 121.223 0.060 0.000 2.141 49 L HA -0.055 4.295 4.340 0.016 0.000 0.209 49 L C 2.781 179.655 176.870 0.007 0.000 1.094 49 L CA 1.642 56.483 54.840 0.003 0.000 0.763 49 L CB -0.621 41.410 42.059 -0.047 0.000 0.908 49 L HN 0.346 nan 8.230 nan 0.000 0.437 50 S N -0.786 114.928 115.700 0.023 0.000 2.395 50 S HA -0.055 4.425 4.470 0.016 0.000 0.225 50 S C 1.641 176.258 174.600 0.028 0.000 1.027 50 S CA 0.889 59.102 58.200 0.020 0.000 0.965 50 S CB 0.088 63.302 63.200 0.024 0.000 0.812 50 S HN 0.391 nan 8.310 nan 0.000 0.482 51 E N -0.012 120.215 120.200 0.045 0.000 2.490 51 E HA 0.336 4.696 4.350 0.016 0.000 0.209 51 E C 0.787 177.419 176.600 0.054 0.000 0.971 51 E CA 0.297 56.728 56.400 0.051 0.000 0.988 51 E CB 0.918 30.660 29.700 0.071 0.000 1.029 51 E HN 0.405 nan 8.360 nan 0.000 0.496 52 G N 1.690 110.524 108.800 0.057 0.000 2.697 52 G HA2 -0.184 3.786 3.960 0.016 0.000 0.686 52 G HA3 -0.184 3.786 3.960 0.016 0.000 0.686 52 G C 0.479 175.430 174.900 0.084 0.000 1.179 52 G CA -0.259 44.876 45.100 0.057 0.000 0.765 52 G HN -0.082 nan 8.290 nan 0.000 0.649 53 M N 0.507 120.158 119.600 0.086 0.000 2.549 53 M HA -0.018 4.472 4.480 0.016 0.000 0.260 53 M C 1.735 178.097 176.300 0.103 0.000 1.076 53 M CA 1.270 56.638 55.300 0.114 0.000 1.090 53 M CB -0.747 31.922 32.600 0.114 0.000 1.418 53 M HN 0.601 nan 8.290 nan 0.000 0.486 54 D N 0.550 120.999 120.400 0.082 0.000 2.309 54 D HA -0.084 4.566 4.640 0.016 0.000 0.212 54 D C 1.838 178.194 176.300 0.094 0.000 0.968 54 D CA 0.610 54.653 54.000 0.072 0.000 0.882 54 D CB -0.218 40.611 40.800 0.049 0.000 0.918 54 D HN 0.388 nan 8.370 nan 0.000 0.503 55 I N 0.262 120.908 120.570 0.128 0.000 2.614 55 I HA -0.203 3.977 4.170 0.016 0.000 0.258 55 I C 1.897 178.194 176.117 0.300 0.000 1.189 55 I CA 0.587 62.008 61.300 0.201 0.000 1.462 55 I CB 0.170 38.316 38.000 0.245 0.000 1.092 55 I HN -0.063 nan 8.210 nan 0.000 0.442 56 I N 0.629 121.316 120.570 0.195 0.000 2.142 56 I HA -0.290 3.890 4.170 0.016 0.000 0.240 56 I C 2.684 178.901 176.117 0.166 0.000 1.078 56 I CA 1.425 62.819 61.300 0.157 0.000 1.343 56 I CB -0.560 37.487 38.000 0.077 0.000 1.046 56 I HN 0.238 nan 8.210 nan 0.000 0.405 57 A N 0.045 122.932 122.820 0.112 0.000 1.972 57 A HA -0.266 4.064 4.320 0.016 0.000 0.219 57 A C 2.272 179.888 177.584 0.054 0.000 1.169 57 A CA 1.908 53.989 52.037 0.074 0.000 0.635 57 A CB -0.636 18.392 19.000 0.048 0.000 0.810 57 A HN 0.533 nan 8.150 nan 0.000 0.446 58 E N -1.142 119.094 120.200 0.060 0.000 2.072 58 E HA -0.179 4.181 4.350 0.016 0.000 0.191 58 E C 1.611 178.133 176.600 -0.129 0.000 0.985 58 E CA 1.164 57.534 56.400 -0.049 0.000 0.801 58 E CB -0.249 29.412 29.700 -0.065 0.000 0.750 58 E HN 0.591 nan 8.360 nan 0.000 0.452 59 F N 1.043 120.958 119.950 -0.058 0.000 2.095 59 F HA -0.149 4.388 4.527 0.017 0.000 0.298 59 F C 2.600 178.388 175.800 -0.020 0.000 1.104 59 F CA 1.642 59.651 58.000 0.016 0.000 1.232 59 F CB -0.161 38.941 39.000 0.171 0.000 0.987 59 F HN -0.048 nan 8.300 nan 0.000 0.475 60 R N 0.148 120.764 120.500 0.193 0.000 2.081 60 R HA -0.149 4.201 4.340 0.016 0.000 0.235 60 R C 2.065 178.375 176.300 0.017 0.000 1.131 60 R CA 1.526 57.693 56.100 0.112 0.000 0.960 60 R CB -0.369 29.982 30.300 0.085 0.000 0.856 60 R HN 0.286 nan 8.270 nan 0.000 0.436 61 K N 0.220 120.590 120.400 -0.050 0.000 2.062 61 K HA -0.044 4.286 4.320 0.016 0.000 0.205 61 K C 2.170 178.658 176.600 -0.186 0.000 1.051 61 K CA 1.021 57.252 56.287 -0.094 0.000 0.941 61 K CB -0.002 32.444 32.500 -0.090 0.000 0.719 61 K HN 0.099 nan 8.250 nan 0.000 0.440 62 R N -0.396 119.864 120.500 -0.398 0.000 2.148 62 R HA -0.003 4.347 4.340 0.016 0.000 0.223 62 R C 1.353 177.323 176.300 -0.551 0.000 1.088 62 R CA 1.126 56.842 56.100 -0.640 0.000 0.985 62 R CB 0.107 29.735 30.300 -1.119 0.000 0.880 62 R HN 0.237 nan 8.270 nan 0.000 0.451 63 F N -1.761 118.189 119.950 -0.000 0.000 2.784 63 F HA 0.318 4.855 4.527 0.016 0.000 0.323 63 F C 1.296 177.112 175.800 0.028 0.000 1.085 63 F CA -0.029 57.981 58.000 0.017 0.000 1.196 63 F CB 0.928 39.958 39.000 0.050 0.000 1.053 63 F HN 0.050 nan 8.300 nan 0.000 0.578 64 G N 1.858 110.743 108.800 0.142 0.000 2.225 64 G HA2 -0.337 3.632 3.960 0.016 0.000 0.267 64 G HA3 -0.337 3.632 3.960 0.016 0.000 0.267 64 G C 0.237 175.211 174.900 0.123 0.000 1.024 64 G CA 0.173 45.333 45.100 0.100 0.000 0.784 64 G HN 0.561 nan 8.290 nan 0.000 0.507 65 C N -1.266 118.145 119.300 0.185 0.000 2.382 65 C HA 0.877 5.347 4.460 0.016 0.000 0.363 65 C C 1.045 176.100 174.990 0.108 0.000 1.213 65 C CA -1.639 57.473 59.018 0.157 0.000 2.363 65 C CB 1.256 29.126 27.740 0.217 0.000 2.397 65 C HN 0.760 nan 8.230 nan 0.000 0.573 66 R N 1.667 122.208 120.500 0.068 0.000 2.490 66 R HA 0.493 4.843 4.340 0.016 0.000 0.280 66 R C -0.805 175.503 176.300 0.013 0.000 1.077 66 R CA -0.274 55.847 56.100 0.035 0.000 1.065 66 R CB 0.317 30.631 30.300 0.023 0.000 1.003 66 R HN 0.788 nan 8.270 nan 0.000 0.470 67 I N 6.504 127.066 120.570 -0.013 0.000 2.389 67 I HA 0.282 4.462 4.170 0.016 0.000 0.288 67 I C -0.047 176.002 176.117 -0.112 0.000 0.999 67 I CA -0.765 60.486 61.300 -0.082 0.000 1.129 67 I CB 1.662 39.609 38.000 -0.087 0.000 1.288 67 I HN 0.631 nan 8.210 nan 0.000 0.444 68 I N 5.394 125.856 120.570 -0.180 0.000 2.312 68 I HA 0.367 4.546 4.170 0.016 0.000 0.290 68 I C 0.630 176.536 176.117 -0.352 0.000 1.008 68 I CA -0.569 60.583 61.300 -0.247 0.000 1.226 68 I CB 1.653 39.453 38.000 -0.333 0.000 1.371 68 I HN 0.600 nan 8.210 nan 0.000 0.468 69 A N 4.612 127.150 122.820 -0.471 0.000 2.343 69 A HA 0.164 4.494 4.320 0.016 0.000 0.305 69 A C -0.005 177.115 177.584 -0.772 0.000 1.308 69 A CA -0.315 51.193 52.037 -0.882 0.000 0.949 69 A CB -0.098 18.039 19.000 -1.439 0.000 1.148 69 A HN 0.689 nan 8.150 nan 0.000 0.545 70 D N 2.982 123.095 120.400 -0.478 0.000 2.558 70 D HA 0.187 4.837 4.640 0.016 0.000 0.221 70 D C 0.068 176.336 176.300 -0.053 0.000 1.143 70 D CA 0.003 53.861 54.000 -0.237 0.000 1.010 70 D CB -0.652 40.053 40.800 -0.160 0.000 1.068 70 D HN 0.557 nan 8.370 nan 0.000 0.511 71 F N 1.125 120.856 119.950 -0.364 0.000 2.695 71 F HA 0.135 4.671 4.527 0.016 0.000 0.303 71 F C 1.097 176.832 175.800 -0.108 0.000 1.091 71 F CA -0.745 56.947 58.000 -0.514 0.000 1.300 71 F CB 0.312 38.984 39.000 -0.545 0.000 1.071 71 F HN 0.001 nan 8.300 nan 0.000 0.578 72 K N 1.732 122.172 120.400 0.068 0.000 3.540 72 K HA -0.184 4.145 4.320 0.016 0.000 0.274 72 K C -0.398 176.322 176.600 0.200 0.000 0.890 72 K CA -0.227 56.072 56.287 0.021 0.000 0.701 72 K CB -1.550 30.938 32.500 -0.020 0.000 1.523 72 K HN 0.020 nan 8.250 nan 0.000 0.450 73 V N 0.448 120.465 119.914 0.171 0.000 2.540 73 V HA 0.124 4.253 4.120 0.016 0.000 0.297 73 V C 1.110 177.335 176.094 0.218 0.000 1.024 73 V CA 1.126 63.543 62.300 0.195 0.000 1.105 73 V CB 1.153 33.058 31.823 0.136 0.000 0.938 73 V HN 0.584 nan 8.190 nan 0.000 0.482 74 A N 3.583 126.517 122.820 0.190 0.000 3.165 74 A HA 0.392 4.722 4.320 0.016 0.000 0.212 74 A C -0.193 177.448 177.584 0.095 0.000 0.935 74 A CA -0.405 51.732 52.037 0.167 0.000 1.100 74 A CB 0.009 19.111 19.000 0.170 0.000 1.260 74 A HN 0.726 nan 8.150 nan 0.000 0.532 75 D N 0.056 120.506 120.400 0.084 0.000 2.650 75 D HA 0.533 5.182 4.640 0.016 0.000 0.255 75 D C 0.520 176.849 176.300 0.047 0.000 1.135 75 D CA -0.355 53.677 54.000 0.053 0.000 1.099 75 D CB 1.542 42.367 40.800 0.043 0.000 1.273 75 D HN 0.465 nan 8.370 nan 0.000 0.628 76 I N -1.875 118.715 120.570 0.033 0.000 3.060 76 I HA 0.201 4.381 4.170 0.016 0.000 0.285 76 I C -1.807 174.329 176.117 0.032 0.000 1.190 76 I CA -1.316 60.001 61.300 0.028 0.000 1.363 76 I CB 0.273 38.284 38.000 0.018 0.000 1.396 76 I HN 0.113 nan 8.210 nan 0.000 0.607 77 P HA -0.210 nan 4.420 nan 0.000 0.215 77 P C 1.399 178.718 177.300 0.030 0.000 1.157 77 P CA 1.625 64.744 63.100 0.031 0.000 0.874 77 P CB 0.060 31.776 31.700 0.026 0.000 0.790 78 E N -1.191 119.023 120.200 0.024 0.000 2.110 78 E HA -0.142 4.218 4.350 0.016 0.000 0.193 78 E C 1.530 178.144 176.600 0.024 0.000 0.988 78 E CA 1.497 57.911 56.400 0.023 0.000 0.804 78 E CB -0.323 29.387 29.700 0.017 0.000 0.745 78 E HN 0.134 nan 8.360 nan 0.000 0.458 79 T N 0.779 115.347 114.554 0.023 0.000 2.857 79 T HA -0.069 4.291 4.350 0.016 0.000 0.266 79 T C 1.512 176.231 174.700 0.032 0.000 1.048 79 T CA 0.989 63.102 62.100 0.023 0.000 1.139 79 T CB -0.237 68.642 68.868 0.018 0.000 0.874 79 T HN 0.154 nan 8.240 nan 0.000 0.455 80 N N 1.408 120.131 118.700 0.039 0.000 2.104 80 N HA -0.088 4.661 4.740 0.016 0.000 0.190 80 N C 1.861 177.394 175.510 0.037 0.000 1.024 80 N CA 1.109 54.187 53.050 0.046 0.000 0.853 80 N CB -0.277 38.242 38.487 0.054 0.000 1.008 80 N HN 0.558 nan 8.380 nan 0.000 0.424 81 E N 0.607 120.830 120.200 0.039 0.000 2.058 81 E HA -0.174 4.186 4.350 0.016 0.000 0.194 81 E C 1.749 178.369 176.600 0.035 0.000 0.997 81 E CA 1.177 57.602 56.400 0.042 0.000 0.801 81 E CB -0.047 29.678 29.700 0.042 0.000 0.746 81 E HN 0.404 nan 8.360 nan 0.000 0.450 82 K N 0.343 120.761 120.400 0.029 0.000 2.097 82 K HA -0.072 4.258 4.320 0.016 0.000 0.205 82 K C 2.177 178.789 176.600 0.020 0.000 1.050 82 K CA 0.848 57.151 56.287 0.026 0.000 0.938 82 K CB -0.058 32.456 32.500 0.022 0.000 0.718 82 K HN 0.118 nan 8.250 nan 0.000 0.442 83 I N 0.814 121.397 120.570 0.022 0.000 2.179 83 I HA -0.358 3.822 4.170 0.016 0.000 0.242 83 I C 2.381 178.480 176.117 -0.030 0.000 1.088 83 I CA 1.010 62.331 61.300 0.035 0.000 1.357 83 I CB -0.361 37.685 38.000 0.076 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 C N 0.160 119.403 119.300 -0.094 0.000 2.429 84 C HA -0.152 4.317 4.460 0.016 0.000 0.277 84 C C 2.964 177.765 174.990 -0.314 0.000 1.262 84 C CA 0.823 59.638 59.018 -0.338 0.000 1.733 84 C CB -1.171 26.453 27.740 -0.193 0.000 2.010 84 C HN 0.448 nan 8.230 nan 0.000 0.483 85 R N 1.028 121.505 120.500 -0.038 0.000 2.081 85 R HA -0.115 4.234 4.340 0.016 0.000 0.235 85 R C 2.244 178.573 176.300 0.048 0.000 1.131 85 R CA 1.717 57.859 56.100 0.071 0.000 0.960 85 R CB -0.393 29.954 30.300 0.078 0.000 0.856 85 R HN 0.484 nan 8.270 nan 0.000 0.436 86 A N -0.280 122.551 122.820 0.018 0.000 1.933 86 A HA -0.121 4.209 4.320 0.016 0.000 0.218 86 A C 2.122 179.731 177.584 0.041 0.000 1.175 86 A CA 1.960 54.022 52.037 0.040 0.000 0.628 86 A CB -0.711 18.317 19.000 0.046 0.000 0.814 86 A HN 0.440 nan 8.150 nan 0.000 0.444 87 T N -0.499 114.037 114.554 -0.031 0.000 2.812 87 T HA -0.041 4.319 4.350 0.016 0.000 0.264 87 T C 1.479 176.156 174.700 -0.039 0.000 1.042 87 T CA 1.381 63.446 62.100 -0.058 0.000 1.140 87 T CB -0.372 68.377 68.868 -0.198 0.000 0.870 87 T HN 0.389 nan 8.240 nan 0.000 0.445 88 F N 1.735 121.698 119.950 0.022 0.000 2.186 88 F HA 0.129 4.666 4.527 0.017 0.000 0.299 88 F C 2.251 178.060 175.800 0.015 0.000 1.090 88 F CA 0.292 58.295 58.000 0.005 0.000 1.307 88 F CB -0.622 38.380 39.000 0.004 0.000 1.019 88 F HN 0.082 nan 8.300 nan 0.000 0.489 89 K N 0.038 120.555 120.400 0.195 0.000 2.097 89 K HA -0.084 4.246 4.320 0.016 0.000 0.206 89 K C 2.091 178.749 176.600 0.098 0.000 1.049 89 K CA 1.176 57.536 56.287 0.122 0.000 0.933 89 K CB -0.422 32.133 32.500 0.091 0.000 0.717 89 K HN 0.195 nan 8.250 nan 0.000 0.442 90 A N 0.162 123.040 122.820 0.097 0.000 2.239 90 A HA 0.092 4.422 4.320 0.016 0.000 0.209 90 A C 1.425 179.058 177.584 0.083 0.000 1.171 90 A CA 1.186 53.274 52.037 0.084 0.000 0.768 90 A CB -0.311 18.744 19.000 0.091 0.000 0.790 90 A HN 0.468 nan 8.150 nan 0.000 0.478 91 G N -2.502 106.358 108.800 0.099 0.000 2.184 91 G HA2 0.157 4.127 3.960 0.016 0.000 0.206 91 G HA3 0.157 4.127 3.960 0.016 0.000 0.206 91 G C 0.424 175.378 174.900 0.090 0.000 0.995 91 G CA 0.065 45.217 45.100 0.085 0.000 0.651 91 G HN 1.546 nan 8.290 nan 0.000 0.511 92 A N 0.548 123.435 122.820 0.111 0.000 2.511 92 A HA 0.482 4.812 4.320 0.016 0.000 0.242 92 A C 1.190 178.874 177.584 0.167 0.000 1.069 92 A CA 1.000 53.090 52.037 0.088 0.000 0.763 92 A CB 0.218 19.216 19.000 -0.002 0.000 1.001 92 A HN 0.291 nan 8.150 nan 0.000 0.498 93 D N 0.816 121.261 120.400 0.076 0.000 2.234 93 D HA 0.234 4.883 4.640 0.016 0.000 0.205 93 D C 0.725 177.078 176.300 0.088 0.000 0.962 93 D CA 1.716 55.740 54.000 0.041 0.000 0.855 93 D CB 0.268 41.077 40.800 0.015 0.000 0.951 93 D HN 0.709 nan 8.370 nan 0.000 0.500 94 A N 0.201 123.125 122.820 0.173 0.000 2.609 94 A HA 0.669 4.999 4.320 0.016 0.000 0.291 94 A C -1.607 176.076 177.584 0.165 0.000 1.096 94 A CA -0.588 51.614 52.037 0.275 0.000 0.684 94 A CB 1.961 21.162 19.000 0.335 0.000 1.282 94 A HN 0.081 nan 8.150 nan 0.000 0.412 95 I N 0.605 121.288 120.570 0.188 0.000 2.686 95 I HA 0.585 4.765 4.170 0.016 0.000 0.295 95 I C -1.515 174.618 176.117 0.026 0.000 1.114 95 I CA -1.043 60.215 61.300 -0.070 0.000 1.038 95 I CB 1.625 39.490 38.000 -0.225 0.000 1.238 95 I HN 0.618 nan 8.210 nan 0.000 0.420 96 I N 7.596 128.116 120.570 -0.084 0.000 2.331 96 I HA 0.402 4.582 4.170 0.016 0.000 0.292 96 I C -0.491 175.619 176.117 -0.012 0.000 0.998 96 I CA -0.667 60.622 61.300 -0.018 0.000 1.267 96 I CB 1.555 39.490 38.000 -0.109 0.000 1.386 96 I HN 0.323 nan 8.210 nan 0.000 0.476 97 V N 3.005 122.935 119.914 0.026 0.000 2.735 97 V HA 0.505 4.635 4.120 0.016 0.000 0.310 97 V C -0.204 175.919 176.094 0.049 0.000 1.061 97 V CA -0.800 61.529 62.300 0.047 0.000 0.913 97 V CB 1.694 33.563 31.823 0.078 0.000 1.005 97 V HN 0.551 nan 8.190 nan 0.000 0.428 98 H N 2.616 121.751 119.070 0.109 0.000 2.707 98 H HA 0.357 4.924 4.556 0.019 0.000 0.359 98 H C 1.171 176.579 175.328 0.133 0.000 1.113 98 H CA 1.054 57.181 56.048 0.131 0.000 1.422 98 H CB 2.049 31.895 29.762 0.140 0.000 1.443 98 H HN 1.041 nan 8.280 nan 0.000 0.591 99 G N 2.381 111.375 108.800 0.322 0.000 2.796 99 G HA2 -0.153 3.817 3.960 0.016 0.000 0.210 99 G HA3 -0.153 3.817 3.960 0.016 0.000 0.210 99 G C 1.411 176.438 174.900 0.212 0.000 1.146 99 G CA -0.240 44.993 45.100 0.222 0.000 0.779 99 G HN 0.535 nan 8.290 nan 0.000 0.535 100 F N 2.400 122.420 119.950 0.116 0.000 2.161 100 F HA 0.004 4.539 4.527 0.014 0.000 0.300 100 F C -0.095 175.713 175.800 0.013 0.000 1.089 100 F CA 1.070 59.093 58.000 0.039 0.000 1.282 100 F CB -0.384 38.597 39.000 -0.031 0.000 1.010 100 F HN 0.121 nan 8.300 nan 0.000 0.485 101 P HA 0.192 nan 4.420 nan 0.000 0.242 101 P C 0.044 177.355 177.300 0.020 0.000 1.197 101 P CA 1.095 64.244 63.100 0.082 0.000 0.765 101 P CB -0.189 31.571 31.700 0.100 0.000 0.936 102 G N -0.803 108.000 108.800 0.005 0.000 2.592 102 G HA2 0.020 3.990 3.960 0.016 0.000 0.684 102 G HA3 0.020 3.990 3.960 0.016 0.000 0.684 102 G C 0.776 175.686 174.900 0.016 0.000 1.291 102 G CA -0.455 44.636 45.100 -0.014 0.000 0.891 102 G HN 0.118 nan 8.290 nan 0.000 0.544 103 A N -0.513 122.311 122.820 0.008 0.000 1.898 103 A HA 0.111 4.440 4.320 0.016 0.000 0.216 103 A C 2.129 179.727 177.584 0.022 0.000 1.181 103 A CA 2.572 54.620 52.037 0.018 0.000 0.620 103 A CB -0.577 18.430 19.000 0.012 0.000 0.819 103 A HN 1.409 nan 8.150 nan 0.000 0.442 104 D N -0.322 120.089 120.400 0.018 0.000 2.178 104 D HA -0.072 4.577 4.640 0.016 0.000 0.202 104 D C 1.784 178.102 176.300 0.029 0.000 0.974 104 D CA 1.533 55.545 54.000 0.020 0.000 0.841 104 D CB -0.835 39.974 40.800 0.015 0.000 0.953 104 D HN 0.285 nan 8.370 nan 0.000 0.478 105 S N -0.308 115.413 115.700 0.035 0.000 2.383 105 S HA -0.053 4.426 4.470 0.016 0.000 0.227 105 S C 2.179 176.813 174.600 0.056 0.000 1.026 105 S CA 0.720 58.948 58.200 0.048 0.000 0.981 105 S CB -0.166 63.069 63.200 0.058 0.000 0.818 105 S HN 0.190 nan 8.310 nan 0.000 0.472 106 V N 1.704 121.651 119.914 0.054 0.000 2.358 106 V HA -0.103 4.027 4.120 0.016 0.000 0.246 106 V C 2.440 178.560 176.094 0.043 0.000 1.047 106 V CA 1.621 63.953 62.300 0.054 0.000 1.035 106 V CB -0.569 31.284 31.823 0.050 0.000 0.658 106 V HN 0.369 nan 8.190 nan 0.000 0.452 107 R N 0.322 120.844 120.500 0.036 0.000 2.096 107 R HA -0.171 4.179 4.340 0.016 0.000 0.235 107 R C 2.305 178.627 176.300 0.038 0.000 1.127 107 R CA 1.557 57.676 56.100 0.031 0.000 0.968 107 R CB -0.436 29.879 30.300 0.024 0.000 0.861 107 R HN 0.493 nan 8.270 nan 0.000 0.440 108 A N 0.313 123.158 122.820 0.041 0.000 1.940 108 A HA -0.219 4.110 4.320 0.016 0.000 0.219 108 A C 2.424 180.046 177.584 0.062 0.000 1.176 108 A CA 1.760 53.825 52.037 0.046 0.000 0.631 108 A CB -0.873 18.154 19.000 0.044 0.000 0.814 108 A HN 0.599 nan 8.150 nan 0.000 0.446 109 C N -0.936 118.404 119.300 0.068 0.000 2.466 109 C HA 0.028 4.497 4.460 0.016 0.000 0.278 109 C C 2.599 177.659 174.990 0.116 0.000 1.288 109 C CA 0.804 59.878 59.018 0.093 0.000 1.722 109 C CB -1.510 26.280 27.740 0.082 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.430 122.696 121.223 0.072 0.000 2.079 110 L HA -0.164 4.186 4.340 0.016 0.000 0.210 110 L C 2.364 179.262 176.870 0.047 0.000 1.081 110 L CA 1.323 56.192 54.840 0.048 0.000 0.752 110 L CB -0.794 41.276 42.059 0.018 0.000 0.896 110 L HN 0.421 nan 8.230 nan 0.000 0.433 111 N N -0.100 118.630 118.700 0.050 0.000 2.069 111 N HA -0.150 4.600 4.740 0.016 0.000 0.191 111 N C 1.881 177.426 175.510 0.059 0.000 1.031 111 N CA 1.377 54.453 53.050 0.043 0.000 0.852 111 N CB -0.538 37.973 38.487 0.041 0.000 1.018 111 N HN 0.125 nan 8.380 nan 0.000 0.423 112 V N 1.485 121.462 119.914 0.105 0.000 2.358 112 V HA -0.130 3.999 4.120 0.016 0.000 0.246 112 V C 2.426 178.607 176.094 0.146 0.000 1.047 112 V CA 1.605 63.998 62.300 0.154 0.000 1.035 112 V CB -1.015 30.943 31.823 0.224 0.000 0.658 112 V HN 0.281 nan 8.190 nan 0.000 0.452 113 A N -0.121 122.794 122.820 0.158 0.000 1.908 113 A HA -0.302 4.028 4.320 0.016 0.000 0.218 113 A C 2.293 179.794 177.584 -0.138 0.000 1.181 113 A CA 2.187 54.173 52.037 -0.085 0.000 0.627 113 A CB -0.511 18.488 19.000 -0.002 0.000 0.818 113 A HN 0.636 nan 8.150 nan 0.000 0.445 114 E N -0.391 119.776 120.200 -0.054 0.000 2.072 114 E HA -0.236 4.123 4.350 0.016 0.000 0.191 114 E C 2.046 178.612 176.600 -0.056 0.000 0.985 114 E CA 1.223 57.587 56.400 -0.059 0.000 0.801 114 E CB -0.197 29.484 29.700 -0.031 0.000 0.750 114 E HN 0.742 nan 8.360 nan 0.000 0.452 115 E N -0.067 120.115 120.200 -0.029 0.000 2.085 115 E HA -0.218 4.142 4.350 0.016 0.000 0.194 115 E C 1.735 178.309 176.600 -0.043 0.000 0.994 115 E CA 1.560 57.949 56.400 -0.019 0.000 0.801 115 E CB -0.016 29.692 29.700 0.013 0.000 0.743 115 E HN 0.362 nan 8.360 nan 0.000 0.453 116 M N -1.012 118.539 119.600 -0.081 0.000 2.428 116 M HA 0.194 4.683 4.480 0.016 0.000 0.239 116 M C 0.929 177.117 176.300 -0.187 0.000 1.121 116 M CA 0.579 55.809 55.300 -0.116 0.000 1.019 116 M CB 1.223 33.761 32.600 -0.102 0.000 1.485 116 M HN 0.280 nan 8.290 nan 0.000 0.484 117 G N 2.221 110.907 108.800 -0.190 0.000 2.225 117 G HA2 -0.203 3.767 3.960 0.016 0.000 0.264 117 G HA3 -0.203 3.767 3.960 0.016 0.000 0.264 117 G C -0.095 174.648 174.900 -0.263 0.000 1.060 117 G CA -0.038 44.952 45.100 -0.182 0.000 0.833 117 G HN 0.350 nan 8.290 nan 0.000 0.498 118 R N -0.739 119.507 120.500 -0.423 0.000 3.084 118 R HA 0.787 5.137 4.340 0.016 0.000 0.234 118 R C -0.243 175.843 176.300 -0.357 0.000 1.433 118 R CA -0.806 54.966 56.100 -0.546 0.000 1.053 118 R CB 0.687 30.190 30.300 -1.327 0.000 1.449 118 R HN 0.279 nan 8.270 nan 0.000 0.505 119 E N 0.565 120.640 120.200 -0.209 0.000 2.288 119 E HA 0.420 4.780 4.350 0.016 0.000 0.268 119 E C -0.909 175.764 176.600 0.121 0.000 0.885 119 E CA -0.926 55.440 56.400 -0.056 0.000 0.767 119 E CB 2.809 32.476 29.700 -0.055 0.000 1.220 119 E HN 0.107 nan 8.360 nan 0.000 0.427 120 V N 2.866 122.804 119.914 0.040 0.000 2.459 120 V HA 0.374 4.504 4.120 0.016 0.000 0.295 120 V C -0.738 175.333 176.094 -0.037 0.000 1.029 120 V CA -0.612 61.745 62.300 0.095 0.000 0.874 120 V CB 0.689 32.544 31.823 0.054 0.000 0.985 120 V HN 0.471 nan 8.190 nan 0.000 0.438 121 F N 4.710 124.637 119.950 -0.039 0.000 2.415 121 F HA 0.535 5.071 4.527 0.016 0.000 0.348 121 F C -0.055 175.689 175.800 -0.093 0.000 1.119 121 F CA -0.663 57.294 58.000 -0.072 0.000 1.069 121 F CB 1.641 40.630 39.000 -0.018 0.000 1.124 121 F HN 0.289 nan 8.300 nan 0.000 0.472 122 L N 5.517 126.708 121.223 -0.054 0.000 2.265 122 L HA 0.434 4.784 4.340 0.016 0.000 0.288 122 L C -0.855 176.086 176.870 0.119 0.000 1.058 122 L CA -0.580 54.259 54.840 -0.002 0.000 0.809 122 L CB 0.692 42.693 42.059 -0.096 0.000 1.179 122 L HN 0.527 nan 8.230 nan 0.000 0.429 123 L N 4.997 126.280 121.223 0.100 0.000 2.325 123 L HA 0.297 4.647 4.340 0.016 0.000 0.284 123 L C 1.252 178.221 176.870 0.165 0.000 1.089 123 L CA 0.760 55.656 54.840 0.094 0.000 0.836 123 L CB 0.789 42.810 42.059 -0.064 0.000 1.184 123 L HN 0.906 nan 8.230 nan 0.000 0.444 124 T N 0.839 115.507 114.554 0.189 0.000 3.051 124 T HA 0.211 4.571 4.350 0.016 0.000 0.255 124 T C 0.573 175.379 174.700 0.176 0.000 1.085 124 T CA 0.420 62.637 62.100 0.196 0.000 1.109 124 T CB 0.081 69.059 68.868 0.184 0.000 0.921 124 T HN 0.640 nan 8.240 nan 0.000 0.488 125 E N -0.698 119.596 120.200 0.157 0.000 2.409 125 E HA 0.559 4.919 4.350 0.016 0.000 0.280 125 E C -1.906 174.778 176.600 0.140 0.000 1.079 125 E CA -0.875 55.610 56.400 0.142 0.000 0.840 125 E CB 1.701 31.457 29.700 0.094 0.000 1.309 125 E HN 0.233 nan 8.360 nan 0.000 0.447 126 M N 0.881 120.566 119.600 0.142 0.000 2.658 126 M HA 0.319 4.808 4.480 0.016 0.000 0.295 126 M C 0.240 176.605 176.300 0.110 0.000 1.248 126 M CA -0.697 54.713 55.300 0.182 0.000 0.843 126 M CB 2.163 34.975 32.600 0.354 0.000 1.749 126 M HN 0.576 nan 8.290 nan 0.000 0.464 127 S N -1.793 113.998 115.700 0.153 0.000 2.559 127 S HA 0.125 4.605 4.470 0.016 0.000 0.226 127 S C 0.369 175.000 174.600 0.053 0.000 1.000 127 S CA -0.523 57.717 58.200 0.066 0.000 0.948 127 S CB -0.353 62.886 63.200 0.064 0.000 0.870 127 S HN 0.787 nan 8.310 nan 0.000 0.497 128 H N 1.077 120.159 119.070 0.020 0.000 2.679 128 H HA 0.385 4.950 4.556 0.014 0.000 0.369 128 H C -2.259 173.073 175.328 0.006 0.000 1.178 128 H CA -1.442 54.615 56.048 0.015 0.000 1.419 128 H CB -0.404 29.370 29.762 0.021 0.000 1.458 128 H HN -0.074 nan 8.280 nan 0.000 0.605 129 P HA -0.115 nan 4.420 nan 0.000 0.216 129 P C 1.757 178.945 177.300 -0.186 0.000 1.153 129 P CA 2.291 65.333 63.100 -0.097 0.000 0.858 129 P CB -0.402 31.286 31.700 -0.020 0.000 0.789 130 G N -0.193 108.504 108.800 -0.171 0.000 2.501 130 G HA2 -0.209 3.760 3.960 0.016 0.000 0.220 130 G HA3 -0.209 3.760 3.960 0.016 0.000 0.220 130 G C 1.544 176.270 174.900 -0.291 0.000 1.114 130 G CA 0.700 45.711 45.100 -0.149 0.000 0.757 130 G HN 0.354 nan 8.290 nan 0.000 0.559 131 A N 0.531 122.983 122.820 -0.614 0.000 2.125 131 A HA -0.011 4.319 4.320 0.016 0.000 0.219 131 A C 2.125 179.591 177.584 -0.196 0.000 1.156 131 A CA 1.764 53.559 52.037 -0.403 0.000 0.671 131 A CB -0.229 18.509 19.000 -0.436 0.000 0.794 131 A HN 0.369 nan 8.150 nan 0.000 0.459 132 E N 0.245 120.327 120.200 -0.197 0.000 2.204 132 E HA -0.175 4.185 4.350 0.016 0.000 0.195 132 E C 1.805 178.286 176.600 -0.199 0.000 0.990 132 E CA 1.206 57.516 56.400 -0.151 0.000 0.821 132 E CB -0.290 29.331 29.700 -0.133 0.000 0.750 132 E HN 0.728 nan 8.360 nan 0.000 0.477 133 M N -1.261 118.160 119.600 -0.298 0.000 2.086 133 M HA -0.116 4.374 4.480 0.016 0.000 0.261 133 M C 1.341 177.172 176.300 -0.782 0.000 1.067 133 M CA 1.761 56.690 55.300 -0.619 0.000 1.116 133 M CB -0.120 31.994 32.600 -0.810 0.000 1.348 133 M HN 0.083 nan 8.290 nan 0.000 0.407 134 F N -2.344 117.591 119.950 -0.025 0.000 2.671 134 F HA 0.249 4.777 4.527 0.001 0.000 0.303 134 F C 1.780 177.647 175.800 0.112 0.000 0.935 134 F CA -0.344 57.682 58.000 0.043 0.000 1.136 134 F CB 0.094 39.064 39.000 -0.050 0.000 0.929 134 F HN -0.135 nan 8.300 nan 0.000 0.659 135 I N 0.606 121.275 120.570 0.165 0.000 2.233 135 I HA -0.246 3.933 4.170 0.016 0.000 0.243 135 I C 2.580 178.793 176.117 0.160 0.000 1.093 135 I CA 1.454 62.859 61.300 0.175 0.000 1.380 135 I CB -0.314 37.741 38.000 0.092 0.000 1.067 135 I HN 0.223 nan 8.210 nan 0.000 0.413 136 Q N 1.060 120.903 119.800 0.071 0.000 2.061 136 Q HA -0.210 4.140 4.340 0.016 0.000 0.204 136 Q C 2.154 178.195 176.000 0.067 0.000 0.984 136 Q CA 2.097 57.927 55.803 0.045 0.000 0.846 136 Q CB -0.363 28.370 28.738 -0.008 0.000 0.902 136 Q HN 0.552 nan 8.270 nan 0.000 0.421 137 G N -0.543 108.306 108.800 0.082 0.000 2.509 137 G HA2 -0.095 3.874 3.960 0.016 0.000 0.218 137 G HA3 -0.095 3.874 3.960 0.016 0.000 0.218 137 G C 1.159 176.124 174.900 0.108 0.000 1.124 137 G CA 0.670 45.819 45.100 0.083 0.000 0.776 137 G HN 0.469 nan 8.290 nan 0.000 0.547 138 A N 0.147 123.067 122.820 0.167 0.000 2.220 138 A HA 0.683 5.013 4.320 0.016 0.000 0.211 138 A C 2.500 180.160 177.584 0.126 0.000 1.176 138 A CA 1.216 53.344 52.037 0.152 0.000 0.834 138 A CB -0.137 19.013 19.000 0.249 0.000 0.868 138 A HN 0.463 nan 8.150 nan 0.000 0.488 139 A N 0.925 123.818 122.820 0.122 0.000 1.883 139 A HA -0.208 4.122 4.320 0.016 0.000 0.217 139 A C 1.707 179.335 177.584 0.072 0.000 1.186 139 A CA 2.040 54.142 52.037 0.107 0.000 0.624 139 A CB -0.567 18.484 19.000 0.084 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.444 140 D N -0.847 119.579 120.400 0.044 0.000 2.117 140 D HA -0.146 4.504 4.640 0.016 0.000 0.197 140 D C 1.904 178.221 176.300 0.028 0.000 0.987 140 D CA 1.524 55.537 54.000 0.022 0.000 0.829 140 D CB -0.343 40.461 40.800 0.007 0.000 0.961 140 D HN 0.732 nan 8.370 nan 0.000 0.460 141 E N 0.003 120.223 120.200 0.033 0.000 2.106 141 E HA -0.102 4.258 4.350 0.016 0.000 0.192 141 E C 2.192 178.817 176.600 0.040 0.000 0.984 141 E CA 0.415 56.830 56.400 0.025 0.000 0.806 141 E CB -0.013 29.692 29.700 0.009 0.000 0.750 141 E HN 0.239 nan 8.360 nan 0.000 0.458 142 I N 0.799 121.408 120.570 0.065 0.000 2.226 142 I HA -0.250 3.929 4.170 0.016 0.000 0.245 142 I C 2.538 178.731 176.117 0.127 0.000 1.100 142 I CA 0.964 62.323 61.300 0.097 0.000 1.374 142 I CB -0.307 37.779 38.000 0.143 0.000 1.057 142 I HN 0.179 nan 8.210 nan 0.000 0.413 143 A N 0.844 123.732 122.820 0.113 0.000 1.902 143 A HA -0.214 4.116 4.320 0.016 0.000 0.217 143 A C 2.394 180.033 177.584 0.091 0.000 1.181 143 A CA 1.511 53.614 52.037 0.110 0.000 0.623 143 A CB -0.574 18.425 19.000 -0.001 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.353 119.178 120.500 0.051 0.000 2.096 144 R HA -0.091 4.258 4.340 0.016 0.000 0.235 144 R C 2.338 178.676 176.300 0.063 0.000 1.127 144 R CA 1.491 57.616 56.100 0.041 0.000 0.968 144 R CB -0.420 29.892 30.300 0.021 0.000 0.861 144 R HN 0.710 nan 8.270 nan 0.000 0.440 145 M N 0.242 119.883 119.600 0.068 0.000 2.080 145 M HA -0.130 4.360 4.480 0.016 0.000 0.260 145 M C 2.078 178.433 176.300 0.091 0.000 1.068 145 M CA 2.188 57.526 55.300 0.064 0.000 1.109 145 M CB -0.436 32.196 32.600 0.053 0.000 1.342 145 M HN 0.239 nan 8.290 nan 0.000 0.405 146 G N -0.189 108.700 108.800 0.149 0.000 2.491 146 G HA2 -0.219 3.751 3.960 0.016 0.000 0.218 146 G HA3 -0.219 3.751 3.960 0.016 0.000 0.218 146 G C 1.323 176.341 174.900 0.197 0.000 1.180 146 G CA 1.262 46.475 45.100 0.188 0.000 0.774 146 G HN 0.418 nan 8.290 nan 0.000 0.562 147 V N 1.475 121.519 119.914 0.217 0.000 2.332 147 V HA -0.172 3.958 4.120 0.016 0.000 0.248 147 V C 2.492 178.639 176.094 0.089 0.000 1.055 147 V CA 2.224 64.617 62.300 0.154 0.000 1.038 147 V CB -0.448 31.424 31.823 0.080 0.000 0.651 147 V HN 0.287 nan 8.190 nan 0.000 0.450 148 D N -0.188 120.253 120.400 0.068 0.000 2.264 148 D HA -0.050 4.600 4.640 0.016 0.000 0.208 148 D C 1.809 178.132 176.300 0.038 0.000 0.966 148 D CA 0.962 54.988 54.000 0.044 0.000 0.864 148 D CB -0.037 40.783 40.800 0.034 0.000 0.933 148 D HN 0.373 nan 8.370 nan 0.000 0.499 149 L N -0.795 120.455 121.223 0.045 0.000 2.592 149 L HA 0.207 4.556 4.340 0.016 0.000 0.227 149 L C 1.345 178.228 176.870 0.022 0.000 1.127 149 L CA 0.220 55.078 54.840 0.030 0.000 0.884 149 L CB 0.152 42.227 42.059 0.027 0.000 1.065 149 L HN 0.074 nan 8.230 nan 0.000 0.457 150 G N 0.394 109.215 108.800 0.035 0.000 2.143 150 G HA2 -0.252 3.718 3.960 0.016 0.000 0.248 150 G HA3 -0.252 3.718 3.960 0.016 0.000 0.248 150 G C 0.285 175.188 174.900 0.005 0.000 0.991 150 G CA 0.084 45.199 45.100 0.026 0.000 0.689 150 G HN 0.098 nan 8.290 nan 0.000 0.522 151 V N 0.632 120.543 119.914 -0.005 0.000 2.599 151 V HA 0.207 4.337 4.120 0.016 0.000 0.300 151 V C 1.363 177.399 176.094 -0.097 0.000 1.034 151 V CA 0.770 62.991 62.300 -0.132 0.000 1.115 151 V CB 1.379 33.032 31.823 -0.283 0.000 0.934 151 V HN 0.270 nan 8.190 nan 0.000 0.485 152 K N 2.583 122.878 120.400 -0.174 0.000 2.373 152 K HA 0.281 4.610 4.320 0.016 0.000 0.200 152 K C -0.029 176.510 176.600 -0.103 0.000 1.054 152 K CA 0.106 56.365 56.287 -0.047 0.000 1.065 152 K CB 0.412 32.879 32.500 -0.056 0.000 0.886 152 K HN 0.619 nan 8.250 nan 0.000 0.546 153 N N 0.440 118.868 118.700 -0.454 0.000 2.295 153 N HA 0.281 5.031 4.740 0.016 0.000 0.293 153 N C -1.272 173.863 175.510 -0.625 0.000 1.040 153 N CA -0.385 52.326 53.050 -0.566 0.000 0.840 153 N CB 1.611 39.296 38.487 -1.337 0.000 1.468 153 N HN -0.139 nan 8.380 nan 0.000 0.478 154 Y N -0.287 120.019 120.300 0.010 0.000 2.512 154 Y HA 0.447 5.006 4.550 0.015 0.000 0.348 154 Y C -0.089 175.967 175.900 0.259 0.000 0.990 154 Y CA -0.927 57.254 58.100 0.135 0.000 1.033 154 Y CB 1.895 40.395 38.460 0.066 0.000 1.259 154 Y HN 0.102 nan 8.280 nan 0.000 0.461 155 V N 2.536 122.667 119.914 0.361 0.000 2.384 155 V HA 0.761 4.891 4.120 0.016 0.000 0.287 155 V C 0.305 176.499 176.094 0.167 0.000 1.020 155 V CA -0.570 61.867 62.300 0.228 0.000 0.850 155 V CB 1.111 33.017 31.823 0.138 0.000 0.987 155 V HN 0.956 nan 8.190 nan 0.000 0.436 156 G N 4.906 113.775 108.800 0.115 0.000 2.613 156 G HA2 0.716 4.686 3.960 0.016 0.000 0.303 156 G HA3 0.716 4.686 3.960 0.016 0.000 0.303 156 G C -2.960 171.974 174.900 0.057 0.000 1.312 156 G CA -1.769 43.378 45.100 0.078 0.000 1.036 156 G HN 0.550 nan 8.290 nan 0.000 0.513 157 P HA 0.146 nan 4.420 nan 0.000 0.268 157 P C 0.885 178.202 177.300 0.028 0.000 1.205 157 P CA -0.149 62.972 63.100 0.035 0.000 0.771 157 P CB 1.551 33.260 31.700 0.014 0.000 0.858 158 S N 2.132 117.853 115.700 0.035 0.000 2.354 158 S HA -0.084 4.395 4.470 0.016 0.000 0.219 158 S C 0.898 175.509 174.600 0.018 0.000 1.035 158 S CA 1.962 60.179 58.200 0.028 0.000 1.037 158 S CB -0.807 62.414 63.200 0.035 0.000 0.956 158 S HN 0.739 nan 8.310 nan 0.000 0.428 159 T N -0.692 113.870 114.554 0.013 0.000 2.912 159 T HA 0.617 4.977 4.350 0.016 0.000 0.280 159 T C -0.520 174.175 174.700 -0.009 0.000 0.989 159 T CA -0.770 61.332 62.100 0.004 0.000 0.995 159 T CB 0.775 69.644 68.868 0.003 0.000 1.077 159 T HN 0.512 nan 8.240 nan 0.000 0.531 160 R N 0.188 120.680 120.500 -0.014 0.000 2.318 160 R HA -0.095 4.255 4.340 0.016 0.000 0.352 160 R C -2.535 173.733 176.300 -0.053 0.000 1.046 160 R CA -0.109 55.972 56.100 -0.031 0.000 0.745 160 R CB -1.743 28.535 30.300 -0.037 0.000 2.292 160 R HN 0.545 nan 8.270 nan 0.000 0.475 161 P HA -0.297 nan 4.420 nan 0.000 0.217 161 P C 1.448 178.621 177.300 -0.211 0.000 1.162 161 P CA 1.856 64.916 63.100 -0.065 0.000 0.901 161 P CB 0.022 31.727 31.700 0.009 0.000 0.793 162 E N -0.607 119.498 120.200 -0.158 0.000 2.333 162 E HA -0.206 4.153 4.350 0.016 0.000 0.198 162 E C 1.778 178.254 176.600 -0.208 0.000 1.007 162 E CA 1.087 57.371 56.400 -0.194 0.000 0.845 162 E CB -0.594 29.043 29.700 -0.105 0.000 0.766 162 E HN 0.152 nan 8.360 nan 0.000 0.507 163 R N 0.192 120.592 120.500 -0.166 0.000 2.093 163 R HA 0.066 4.416 4.340 0.016 0.000 0.224 163 R C 2.324 178.513 176.300 -0.186 0.000 1.101 163 R CA 0.390 56.408 56.100 -0.137 0.000 0.979 163 R CB -0.766 29.487 30.300 -0.079 0.000 0.877 163 R HN 0.225 nan 8.270 nan 0.000 0.441 164 L N 1.079 122.150 121.223 -0.254 0.000 2.083 164 L HA -0.130 4.220 4.340 0.016 0.000 0.209 164 L C 2.342 178.921 176.870 -0.486 0.000 1.083 164 L CA 1.954 56.619 54.840 -0.292 0.000 0.752 164 L CB -0.874 41.048 42.059 -0.228 0.000 0.899 164 L HN 0.211 nan 8.230 nan 0.000 0.433 165 S N -1.183 114.007 115.700 -0.850 0.000 2.383 165 S HA -0.222 4.258 4.470 0.016 0.000 0.227 165 S C 2.177 176.607 174.600 -0.285 0.000 1.026 165 S CA 0.881 58.619 58.200 -0.770 0.000 0.981 165 S CB -0.388 62.350 63.200 -0.769 0.000 0.818 165 S HN 0.323 nan 8.310 nan 0.000 0.472 166 R N 1.539 121.898 120.500 -0.235 0.000 2.075 166 R HA 0.203 4.553 4.340 0.016 0.000 0.232 166 R C 2.242 178.473 176.300 -0.116 0.000 1.126 166 R CA 1.454 57.474 56.100 -0.135 0.000 0.963 166 R CB -1.247 28.987 30.300 -0.109 0.000 0.858 166 R HN 0.522 nan 8.270 nan 0.000 0.435 167 L N 0.172 121.317 121.223 -0.130 0.000 2.017 167 L HA -0.180 4.170 4.340 0.016 0.000 0.208 167 L C 2.486 179.273 176.870 -0.138 0.000 1.073 167 L CA 1.821 56.586 54.840 -0.124 0.000 0.745 167 L CB -0.347 41.648 42.059 -0.106 0.000 0.894 167 L HN 0.208 nan 8.230 nan 0.000 0.432 168 R N 0.526 120.966 120.500 -0.100 0.000 2.081 168 R HA -0.244 4.106 4.340 0.016 0.000 0.235 168 R C 2.075 178.349 176.300 -0.043 0.000 1.131 168 R CA 1.998 58.073 56.100 -0.042 0.000 0.960 168 R CB -0.547 29.807 30.300 0.090 0.000 0.856 168 R HN 0.457 nan 8.270 nan 0.000 0.436 169 E N -0.182 119.991 120.200 -0.044 0.000 2.058 169 E HA -0.207 4.152 4.350 0.016 0.000 0.194 169 E C 1.891 178.460 176.600 -0.052 0.000 0.997 169 E CA 1.872 58.252 56.400 -0.034 0.000 0.801 169 E CB -0.174 29.504 29.700 -0.035 0.000 0.746 169 E HN 0.474 nan 8.360 nan 0.000 0.450 170 I N 1.348 121.871 120.570 -0.080 0.000 2.252 170 I HA -0.229 3.951 4.170 0.016 0.000 0.245 170 I C 2.566 178.614 176.117 -0.114 0.000 1.102 170 I CA 1.043 62.291 61.300 -0.085 0.000 1.385 170 I CB -0.286 37.660 38.000 -0.091 0.000 1.064 170 I HN 0.310 nan 8.210 nan 0.000 0.414 171 I N -1.299 119.154 120.570 -0.194 0.000 3.419 171 I HA 0.364 4.544 4.170 0.016 0.000 0.286 171 I C 1.038 177.089 176.117 -0.111 0.000 1.268 171 I CA 0.323 61.465 61.300 -0.264 0.000 1.414 171 I CB -0.674 36.933 38.000 -0.655 0.000 1.074 171 I HN 0.234 nan 8.210 nan 0.000 0.457 172 G N 1.663 110.423 108.800 -0.067 0.000 2.756 172 G HA2 -0.197 3.773 3.960 0.016 0.000 0.678 172 G HA3 -0.197 3.773 3.960 0.016 0.000 0.678 172 G C -0.036 174.863 174.900 -0.002 0.000 1.349 172 G CA -0.093 44.996 45.100 -0.019 0.000 0.847 172 G HN 0.260 nan 8.290 nan 0.000 0.548 173 Q N -0.413 119.396 119.800 0.016 0.000 2.451 173 Q HA 0.062 4.412 4.340 0.016 0.000 0.206 173 Q C 1.453 177.477 176.000 0.040 0.000 0.947 173 Q CA 1.392 57.211 55.803 0.026 0.000 0.937 173 Q CB 0.252 29.004 28.738 0.023 0.000 1.025 173 Q HN 0.642 nan 8.270 nan 0.000 0.511 174 D N -0.243 120.185 120.400 0.047 0.000 2.380 174 D HA 0.057 4.707 4.640 0.016 0.000 0.212 174 D C 0.330 176.692 176.300 0.103 0.000 1.021 174 D CA 0.184 54.223 54.000 0.066 0.000 0.884 174 D CB 0.367 41.197 40.800 0.050 0.000 1.001 174 D HN -0.076 nan 8.370 nan 0.000 0.506 175 S N 0.565 116.332 115.700 0.112 0.000 2.569 175 S HA 0.059 4.538 4.470 0.016 0.000 0.274 175 S C -0.096 174.645 174.600 0.235 0.000 1.353 175 S CA -0.312 58.001 58.200 0.188 0.000 1.023 175 S CB 0.481 63.832 63.200 0.251 0.000 0.876 175 S HN 0.076 nan 8.310 nan 0.000 0.540 176 F N 2.391 122.398 119.950 0.095 0.000 2.411 176 F HA 0.575 5.112 4.527 0.016 0.000 0.350 176 F C -0.527 175.374 175.800 0.168 0.000 1.114 176 F CA -0.941 57.109 58.000 0.084 0.000 1.135 176 F CB 0.684 39.686 39.000 0.003 0.000 1.120 176 F HN 0.314 nan 8.300 nan 0.000 0.495 177 L N 8.649 129.692 121.223 -0.299 0.000 2.381 177 L HA 0.619 4.969 4.340 0.016 0.000 0.274 177 L C -1.118 175.591 176.870 -0.269 0.000 0.988 177 L CA -0.727 54.045 54.840 -0.114 0.000 0.824 177 L CB 1.454 43.491 42.059 -0.036 0.000 1.263 177 L HN 0.562 nan 8.230 nan 0.000 0.410 178 I N 1.069 121.611 120.570 -0.047 0.000 2.603 178 I HA 0.909 5.089 4.170 0.016 0.000 0.300 178 I C -0.736 175.388 176.117 0.013 0.000 1.017 178 I CA -0.292 60.980 61.300 -0.046 0.000 1.098 178 I CB 2.253 40.267 38.000 0.024 0.000 1.279 178 I HN 0.581 nan 8.210 nan 0.000 0.437 179 S N 3.946 119.646 115.700 -0.001 0.000 2.579 179 S HA 0.663 5.142 4.470 0.016 0.000 0.272 179 S C -2.765 171.841 174.600 0.011 0.000 1.141 179 S CA -0.881 57.328 58.200 0.015 0.000 0.843 179 S CB 2.243 65.456 63.200 0.023 0.000 1.122 179 S HN 0.545 nan 8.310 nan 0.000 0.468 191 E N 0.809 121.023 120.200 0.024 0.000 2.152 191 E HA -0.044 4.316 4.350 0.016 0.000 0.192 191 E C 2.539 179.196 176.600 0.096 0.000 0.983 191 E CA 1.477 57.909 56.400 0.053 0.000 0.818 191 E CB -0.086 29.669 29.700 0.091 0.000 0.758 191 E HN 0.381 nan 8.360 nan 0.000 0.467 192 T N 1.669 116.278 114.554 0.093 0.000 2.720 192 T HA -0.113 4.247 4.350 0.016 0.000 0.268 192 T C 1.827 176.578 174.700 0.085 0.000 1.037 192 T CA 0.778 62.953 62.100 0.124 0.000 1.144 192 T CB -0.102 68.807 68.868 0.069 0.000 0.864 192 T HN 0.132 nan 8.240 nan 0.000 0.444 193 L N 0.535 121.763 121.223 0.007 0.000 2.610 193 L HA 0.125 4.475 4.340 0.016 0.000 0.232 193 L C 2.415 179.215 176.870 -0.117 0.000 1.149 193 L CA 0.387 55.206 54.840 -0.035 0.000 0.872 193 L CB -0.305 41.737 42.059 -0.028 0.000 0.992 193 L HN 0.156 nan 8.230 nan 0.000 0.447 194 R N -0.841 119.523 120.500 -0.227 0.000 2.193 194 R HA -0.018 4.332 4.340 0.016 0.000 0.213 194 R C 1.315 177.177 176.300 -0.730 0.000 1.055 194 R CA 1.215 56.995 56.100 -0.534 0.000 0.995 194 R CB 0.095 29.929 30.300 -0.778 0.000 0.893 194 R HN 0.300 nan 8.270 nan 0.000 0.459 195 F N -0.864 119.068 119.950 -0.029 0.000 2.581 195 F HA 0.363 4.900 4.527 0.017 0.000 0.278 195 F C 0.937 176.703 175.800 -0.055 0.000 1.000 195 F CA -0.575 57.402 58.000 -0.037 0.000 1.230 195 F CB 0.084 39.063 39.000 -0.035 0.000 1.008 195 F HN -0.160 nan 8.300 nan 0.000 0.695 196 A N 0.527 123.413 122.820 0.109 0.000 2.302 196 A HA 0.286 4.615 4.320 0.016 0.000 0.285 196 A C 0.562 178.096 177.584 -0.082 0.000 1.105 196 A CA -0.342 51.689 52.037 -0.009 0.000 0.816 196 A CB 0.239 19.236 19.000 -0.005 0.000 1.067 196 A HN 0.242 nan 8.150 nan 0.000 0.489 197 D N 0.258 120.529 120.400 -0.215 0.000 2.249 197 D HA 0.258 4.908 4.640 0.016 0.000 0.205 197 D C 0.617 176.843 176.300 -0.123 0.000 0.962 197 D CA 1.648 55.524 54.000 -0.206 0.000 0.860 197 D CB 0.361 40.908 40.800 -0.422 0.000 0.955 197 D HN 0.667 nan 8.370 nan 0.000 0.505 198 A N 0.601 123.322 122.820 -0.165 0.000 2.572 198 A HA 0.604 4.933 4.320 0.016 0.000 0.295 198 A C -0.860 176.708 177.584 -0.027 0.000 1.072 198 A CA -0.806 51.215 52.037 -0.027 0.000 0.691 198 A CB 1.275 20.322 19.000 0.077 0.000 1.291 198 A HN 0.104 nan 8.150 nan 0.000 0.404 199 I N -0.794 119.779 120.570 0.005 0.000 2.525 199 I HA 0.728 4.908 4.170 0.016 0.000 0.301 199 I C -0.790 175.334 176.117 0.010 0.000 0.992 199 I CA -0.809 60.494 61.300 0.005 0.000 1.162 199 I CB 1.480 39.484 38.000 0.007 0.000 1.332 199 I HN 0.460 nan 8.210 nan 0.000 0.458 200 I N 5.679 126.252 120.570 0.005 0.000 2.331 200 I HA 0.445 4.624 4.170 0.016 0.000 0.292 200 I C -0.546 175.578 176.117 0.011 0.000 0.998 200 I CA -0.784 60.518 61.300 0.004 0.000 1.267 200 I CB 1.651 39.646 38.000 -0.008 0.000 1.386 200 I HN 0.351 nan 8.210 nan 0.000 0.476 201 V N 5.428 125.353 119.914 0.019 0.000 2.588 201 V HA 0.645 4.774 4.120 0.016 0.000 0.304 201 V C 0.472 176.593 176.094 0.046 0.000 1.042 201 V CA -0.245 62.064 62.300 0.015 0.000 0.877 201 V CB 1.507 33.331 31.823 0.002 0.000 0.996 201 V HN 0.980 nan 8.190 nan 0.000 0.425 202 G N 2.915 111.733 108.800 0.031 0.000 2.474 202 G HA2 0.146 4.115 3.960 0.016 0.000 0.205 202 G HA3 0.146 4.115 3.960 0.016 0.000 0.205 202 G C 1.031 175.739 174.900 -0.320 0.000 1.934 202 G CA -0.160 45.011 45.100 0.118 0.000 0.713 202 G HN 0.522 nan 8.290 nan 0.000 0.773 203 R N 0.788 120.937 120.500 -0.585 0.000 2.103 203 R HA -0.087 4.263 4.340 0.016 0.000 0.242 203 R C 2.857 178.857 176.300 -0.500 0.000 1.142 203 R CA 1.748 57.310 56.100 -0.896 0.000 0.960 203 R CB -0.525 29.510 30.300 -0.441 0.000 0.858 203 R HN 0.320 nan 8.270 nan 0.000 0.439 204 S N 0.524 116.065 115.700 -0.265 0.000 2.400 204 S HA -0.187 4.293 4.470 0.016 0.000 0.234 204 S C 1.859 176.374 174.600 -0.143 0.000 1.049 204 S CA 1.391 59.496 58.200 -0.159 0.000 1.039 204 S CB -0.182 62.958 63.200 -0.100 0.000 0.856 204 S HN 0.284 nan 8.310 nan 0.000 0.465 205 I N -0.344 120.137 120.570 -0.148 0.000 2.685 205 I HA -0.013 4.166 4.170 0.016 0.000 0.251 205 I C 2.182 178.286 176.117 -0.021 0.000 1.102 205 I CA 0.652 61.917 61.300 -0.060 0.000 1.442 205 I CB -0.357 37.647 38.000 0.005 0.000 1.194 205 I HN 0.386 nan 8.210 nan 0.000 0.448 206 Y N 0.891 121.191 120.300 0.001 0.000 2.561 206 Y HA 0.176 4.735 4.550 0.016 0.000 0.291 206 Y C 1.583 177.488 175.900 0.009 0.000 1.141 206 Y CA 0.652 58.757 58.100 0.009 0.000 1.303 206 Y CB -0.791 37.679 38.460 0.017 0.000 1.015 206 Y HN 0.032 nan 8.280 nan 0.000 0.547 207 L N 0.909 122.039 121.223 -0.156 0.000 2.700 207 L HA 0.511 4.860 4.340 0.016 0.000 0.234 207 L C 0.815 177.658 176.870 -0.046 0.000 1.156 207 L CA -0.329 54.473 54.840 -0.063 0.000 0.946 207 L CB -0.198 41.775 42.059 -0.144 0.000 1.216 207 L HN 0.275 nan 8.230 nan 0.000 0.493 208 A N -0.463 122.334 122.820 -0.038 0.000 2.316 208 A HA 0.192 4.521 4.320 0.016 0.000 0.284 208 A C 0.509 178.092 177.584 -0.001 0.000 1.115 208 A CA -0.385 51.635 52.037 -0.028 0.000 0.812 208 A CB 0.603 19.581 19.000 -0.036 0.000 1.064 208 A HN 0.127 nan 8.150 nan 0.000 0.489 209 D N 0.302 120.700 120.400 -0.004 0.000 2.178 209 D HA -0.078 4.572 4.640 0.016 0.000 0.201 209 D C 0.256 176.562 176.300 0.009 0.000 0.980 209 D CA 1.528 55.531 54.000 0.005 0.000 0.842 209 D CB 0.199 41.000 40.800 0.001 0.000 0.948 209 D HN 0.477 nan 8.370 nan 0.000 0.472 210 N N -0.766 117.935 118.700 0.003 0.000 2.851 210 N HA 0.141 4.891 4.740 0.016 0.000 0.248 210 N C -2.226 173.286 175.510 0.003 0.000 1.221 210 N CA -1.690 51.364 53.050 0.007 0.000 0.847 210 N CB 1.526 40.015 38.487 0.003 0.000 1.150 210 N HN -0.179 nan 8.380 nan 0.000 0.507 211 P HA -0.111 nan 4.420 nan 0.000 0.216 211 P C 1.070 178.383 177.300 0.021 0.000 1.150 211 P CA 1.153 64.266 63.100 0.022 0.000 0.843 211 P CB 0.379 32.107 31.700 0.046 0.000 0.787 212 A N -0.106 122.747 122.820 0.054 0.000 1.908 212 A HA -0.142 4.188 4.320 0.016 0.000 0.218 212 A C 2.324 179.888 177.584 -0.035 0.000 1.181 212 A CA 2.266 54.375 52.037 0.121 0.000 0.627 212 A CB -1.550 17.550 19.000 0.166 0.000 0.818 212 A HN 0.224 nan 8.150 nan 0.000 0.445 213 A N -0.470 122.323 122.820 -0.045 0.000 1.898 213 A HA 0.305 4.635 4.320 0.016 0.000 0.214 213 A C 2.484 179.983 177.584 -0.143 0.000 1.183 213 A CA 1.689 53.668 52.037 -0.098 0.000 0.622 213 A CB -0.928 18.045 19.000 -0.045 0.000 0.824 213 A HN 0.996 nan 8.150 nan 0.000 0.444 214 A N 0.115 122.874 122.820 -0.101 0.000 1.902 214 A HA 0.149 4.479 4.320 0.016 0.000 0.217 214 A C 2.496 179.997 177.584 -0.137 0.000 1.181 214 A CA 2.095 54.073 52.037 -0.097 0.000 0.623 214 A CB -1.016 17.945 19.000 -0.064 0.000 0.818 214 A HN 0.999 nan 8.150 nan 0.000 0.443 215 A N -0.046 122.673 122.820 -0.168 0.000 1.877 215 A HA 0.127 4.457 4.320 0.016 0.000 0.216 215 A C 2.541 179.882 177.584 -0.405 0.000 1.186 215 A CA 2.268 54.176 52.037 -0.215 0.000 0.620 215 A CB -1.151 17.768 19.000 -0.135 0.000 0.822 215 A HN 1.126 nan 8.150 nan 0.000 0.443 216 A N -0.581 121.826 122.820 -0.688 0.000 1.908 216 A HA 0.062 4.391 4.320 0.016 0.000 0.218 216 A C 2.403 179.811 177.584 -0.294 0.000 1.181 216 A CA 2.120 53.739 52.037 -0.696 0.000 0.627 216 A CB -1.379 17.251 19.000 -0.618 0.000 0.818 216 A HN 0.755 nan 8.150 nan 0.000 0.445 217 G N -0.782 107.894 108.800 -0.207 0.000 2.402 217 G HA2 0.065 4.034 3.960 0.016 0.000 0.216 217 G HA3 0.065 4.034 3.960 0.016 0.000 0.216 217 G C 1.760 176.603 174.900 -0.095 0.000 1.162 217 G CA 1.317 46.346 45.100 -0.120 0.000 0.777 217 G HN 0.803 nan 8.290 nan 0.000 0.539 218 A N 0.721 123.480 122.820 -0.100 0.000 1.908 218 A HA 0.015 4.345 4.320 0.016 0.000 0.218 218 A C 2.382 179.934 177.584 -0.053 0.000 1.181 218 A CA 1.289 53.286 52.037 -0.066 0.000 0.627 218 A CB -0.371 18.593 19.000 -0.059 0.000 0.818 218 A HN 0.377 nan 8.150 nan 0.000 0.445 219 I N -0.596 119.930 120.570 -0.072 0.000 2.439 219 I HA -0.162 4.017 4.170 0.016 0.000 0.251 219 I C 2.315 178.416 176.117 -0.025 0.000 1.139 219 I CA 0.928 62.207 61.300 -0.035 0.000 1.438 219 I CB -0.199 37.786 38.000 -0.026 0.000 1.085 219 I HN 0.302 nan 8.210 nan 0.000 0.427 220 E N 0.558 120.731 120.200 -0.045 0.000 2.072 220 E HA -0.163 4.197 4.350 0.016 0.000 0.191 220 E C 2.329 178.916 176.600 -0.021 0.000 0.985 220 E CA 1.657 58.040 56.400 -0.028 0.000 0.801 220 E CB -0.382 29.295 29.700 -0.037 0.000 0.750 220 E HN 0.494 nan 8.360 nan 0.000 0.452 221 S N 0.317 116.001 115.700 -0.027 0.000 2.447 221 S HA -0.048 4.432 4.470 0.016 0.000 0.233 221 S C 1.459 176.050 174.600 -0.014 0.000 1.006 221 S CA 0.189 58.377 58.200 -0.021 0.000 0.957 221 S CB -0.300 62.886 63.200 -0.024 0.000 0.773 221 S HN 0.054 nan 8.310 nan 0.000 0.507 222 I N 0.000 120.563 120.570 -0.012 0.000 2.984 222 I HA 0.000 4.180 4.170 0.016 0.000 0.288 222 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 222 I CB 0.000 38.002 38.000 0.003 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494