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 1v57_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVTP DATA SEQUENCE AIYYMSKENT LQQAVGLPDQ KTLNIIMGN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 3 L N 2.152 123.366 121.223 -0.016 0.000 2.436 3 L HA 0.522 4.862 4.340 -0.001 0.000 0.265 3 L C -2.200 174.637 176.870 -0.055 0.000 1.168 3 L CA -1.375 53.446 54.840 -0.031 0.000 0.815 3 L CB 0.455 42.470 42.059 -0.073 0.000 1.109 3 L HN 0.395 nan 8.230 nan 0.000 0.462 4 P HA 0.040 nan 4.420 nan 0.000 0.266 4 P C -0.119 177.121 177.300 -0.100 0.000 1.195 4 P CA 0.448 63.508 63.100 -0.067 0.000 0.768 4 P CB 0.664 32.332 31.700 -0.053 0.000 0.838 5 A N 6.467 129.240 122.820 -0.079 0.000 1.903 5 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 5 A C -0.435 177.088 177.584 -0.101 0.000 1.191 5 A CA 2.111 54.098 52.037 -0.083 0.000 0.638 5 A CB -2.502 16.453 19.000 -0.074 0.000 0.823 5 A HN 0.497 nan 8.150 nan 0.000 0.451 6 P HA -0.103 nan 4.420 nan 0.000 0.215 6 P C 1.529 178.750 177.300 -0.132 0.000 1.153 6 P CA 1.463 64.496 63.100 -0.112 0.000 0.853 6 P CB -0.130 31.510 31.700 -0.100 0.000 0.788 7 V N 0.006 119.803 119.914 -0.196 0.000 2.548 7 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 7 V C 2.123 178.088 176.094 -0.215 0.000 1.055 7 V CA 1.654 63.778 62.300 -0.294 0.000 1.065 7 V CB -1.082 30.384 31.823 -0.595 0.000 0.681 7 V HN 0.162 nan 8.190 nan 0.000 0.462 8 K N 0.880 121.182 120.400 -0.162 0.000 2.097 8 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 8 K C 2.319 178.870 176.600 -0.082 0.000 1.049 8 K CA 1.404 57.626 56.287 -0.110 0.000 0.933 8 K CB -0.407 32.043 32.500 -0.084 0.000 0.717 8 K HN 0.459 nan 8.250 nan 0.000 0.442 9 A N 1.596 124.368 122.820 -0.081 0.000 1.933 9 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 9 A C 2.110 179.662 177.584 -0.053 0.000 1.175 9 A CA 1.233 53.235 52.037 -0.059 0.000 0.628 9 A CB -0.554 18.412 19.000 -0.058 0.000 0.814 9 A HN 0.176 nan 8.150 nan 0.000 0.444 10 I N -0.535 119.992 120.570 -0.071 0.000 2.394 10 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 10 I C 2.368 178.460 176.117 -0.042 0.000 1.136 10 I CA 1.188 62.452 61.300 -0.060 0.000 1.425 10 I CB -0.442 37.509 38.000 -0.081 0.000 1.079 10 I HN 0.423 nan 8.210 nan 0.000 0.425 11 E N 1.234 121.401 120.200 -0.054 0.000 2.110 11 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 11 E C 1.972 178.571 176.600 -0.001 0.000 0.988 11 E CA 1.078 57.462 56.400 -0.028 0.000 0.804 11 E CB -0.055 29.619 29.700 -0.043 0.000 0.745 11 E HN 0.467 nan 8.360 nan 0.000 0.458 12 K N 0.497 120.891 120.400 -0.011 0.000 2.360 12 K HA -0.092 4.227 4.320 -0.001 0.000 0.201 12 K C 1.591 178.204 176.600 0.022 0.000 1.046 12 K CA 0.605 56.893 56.287 0.002 0.000 0.945 12 K CB 0.132 32.627 32.500 -0.009 0.000 0.750 12 K HN 0.051 nan 8.250 nan 0.000 0.464 13 Q N -0.244 119.570 119.800 0.024 0.000 2.373 13 Q HA 0.054 4.393 4.340 -0.001 0.000 0.206 13 Q C 0.665 176.741 176.000 0.128 0.000 0.942 13 Q CA 0.582 56.411 55.803 0.043 0.000 0.953 13 Q CB 0.913 29.650 28.738 -0.003 0.000 1.022 13 Q HN 0.516 nan 8.270 nan 0.000 0.502 14 G N 1.036 109.913 108.800 0.129 0.000 2.141 14 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.195 14 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.195 14 G C -0.063 174.966 174.900 0.214 0.000 1.012 14 G CA -0.375 44.838 45.100 0.188 0.000 0.696 14 G HN 0.309 nan 8.290 nan 0.000 0.508 15 I N 1.085 121.734 120.570 0.132 0.000 2.441 15 I HA 0.471 4.640 4.170 -0.001 0.000 0.295 15 I C 0.069 176.214 176.117 0.046 0.000 0.994 15 I CA -0.652 60.712 61.300 0.107 0.000 1.144 15 I CB 2.100 40.143 38.000 0.071 0.000 1.314 15 I HN 0.029 nan 8.210 nan 0.000 0.445 16 T N 6.748 121.325 114.554 0.038 0.000 2.772 16 T HA 0.509 4.859 4.350 -0.001 0.000 0.288 16 T C 0.069 174.784 174.700 0.024 0.000 0.994 16 T CA -0.375 61.737 62.100 0.020 0.000 0.951 16 T CB 0.682 69.556 68.868 0.010 0.000 0.933 16 T HN 0.254 nan 8.240 nan 0.000 0.447 17 I N 3.988 124.573 120.570 0.025 0.000 2.529 17 I HA 0.180 4.349 4.170 -0.001 0.000 0.284 17 I C 1.124 177.268 176.117 0.044 0.000 1.082 17 I CA -0.073 61.256 61.300 0.047 0.000 1.406 17 I CB 0.926 38.968 38.000 0.070 0.000 1.405 17 I HN 0.687 nan 8.210 nan 0.000 0.548 18 I N 5.066 125.664 120.570 0.047 0.000 2.512 18 I HA 0.018 4.187 4.170 -0.001 0.000 0.247 18 I C 0.681 176.821 176.117 0.038 0.000 1.094 18 I CA 0.698 62.015 61.300 0.028 0.000 1.427 18 I CB 0.120 38.123 38.000 0.006 0.000 1.149 18 I HN 0.638 nan 8.210 nan 0.000 0.438 19 K N 0.182 120.620 120.400 0.062 0.000 2.658 19 K HA 0.356 4.675 4.320 -0.001 0.000 0.293 19 K C -0.924 175.716 176.600 0.067 0.000 1.026 19 K CA -0.826 55.494 56.287 0.056 0.000 0.871 19 K CB 1.408 33.929 32.500 0.035 0.000 1.524 19 K HN -0.027 nan 8.250 nan 0.000 0.400 20 T N -1.083 113.458 114.554 -0.021 0.000 2.943 20 T HA 0.780 5.129 4.350 -0.001 0.000 0.284 20 T C -0.254 174.423 174.700 -0.038 0.000 1.015 20 T CA -0.643 61.322 62.100 -0.225 0.000 1.042 20 T CB 0.358 68.999 68.868 -0.379 0.000 1.055 20 T HN 0.616 nan 8.240 nan 0.000 0.500 21 F N -1.732 118.060 119.950 -0.264 0.000 2.686 21 F HA 0.613 5.139 4.527 -0.001 0.000 0.311 21 F C -1.398 174.322 175.800 -0.134 0.000 1.128 21 F CA -1.383 56.524 58.000 -0.156 0.000 0.946 21 F CB 0.835 39.768 39.000 -0.113 0.000 1.336 21 F HN 0.385 nan 8.300 nan 0.000 0.457 22 D N 2.010 122.459 120.400 0.082 0.000 2.308 22 D HA 0.521 5.160 4.640 -0.001 0.000 0.251 22 D C -0.340 176.022 176.300 0.103 0.000 1.127 22 D CA 0.351 54.356 54.000 0.007 0.000 0.876 22 D CB 1.810 42.634 40.800 0.041 0.000 1.176 22 D HN 0.901 nan 8.370 nan 0.000 0.446 23 A N 3.301 126.126 122.820 0.007 0.000 2.430 23 A HA 0.739 5.059 4.320 -0.001 0.000 0.300 23 A C -2.546 175.073 177.584 0.059 0.000 1.124 23 A CA -1.332 50.771 52.037 0.109 0.000 0.766 23 A CB 1.099 20.194 19.000 0.158 0.000 1.328 23 A HN 0.278 nan 8.150 nan 0.000 0.424 24 P HA 0.439 nan 4.420 nan 0.000 0.274 24 P C 0.767 178.072 177.300 0.008 0.000 1.246 24 P CA 1.233 64.347 63.100 0.023 0.000 0.795 24 P CB 0.599 32.308 31.700 0.015 0.000 1.006 25 G N 0.144 108.947 108.800 0.005 0.000 2.179 25 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.257 25 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.257 25 G C 0.846 175.750 174.900 0.005 0.000 1.010 25 G CA 0.629 45.730 45.100 0.002 0.000 0.736 25 G HN 1.105 nan 8.290 nan 0.000 0.513 26 G N -1.661 107.142 108.800 0.006 0.000 2.148 26 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.254 26 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.254 26 G C 0.371 175.276 174.900 0.008 0.000 0.981 26 G CA 1.013 46.116 45.100 0.005 0.000 0.670 26 G HN 1.065 nan 8.290 nan 0.000 0.528 27 M N -0.059 119.549 119.600 0.013 0.000 2.367 27 M HA 0.440 4.920 4.480 -0.001 0.000 0.339 27 M C 0.458 176.748 176.300 -0.017 0.000 1.177 27 M CA -0.181 55.136 55.300 0.030 0.000 1.068 27 M CB 1.403 34.046 32.600 0.071 0.000 1.602 27 M HN 0.013 nan 8.290 nan 0.000 0.457 28 K N 0.986 121.357 120.400 -0.048 0.000 2.159 28 K HA 0.601 4.920 4.320 -0.001 0.000 0.266 28 K C -0.080 176.281 176.600 -0.398 0.000 0.975 28 K CA -0.536 55.616 56.287 -0.226 0.000 0.865 28 K CB 1.813 34.190 32.500 -0.205 0.000 1.087 28 K HN 0.870 nan 8.250 nan 0.000 0.446 29 G N 1.630 109.898 108.800 -0.886 0.000 2.400 29 G HA2 0.502 4.461 3.960 -0.001 0.000 0.333 29 G HA3 0.502 4.461 3.960 -0.001 0.000 0.333 29 G C -1.473 172.577 174.900 -1.418 0.000 1.143 29 G CA -0.372 43.839 45.100 -1.481 0.000 0.914 29 G HN 0.415 nan 8.290 nan 0.000 0.480 30 Y N 0.418 120.333 120.300 -0.643 0.000 2.338 30 Y HA 0.427 4.977 4.550 -0.001 0.000 0.333 30 Y C -0.205 175.730 175.900 0.059 0.000 0.968 30 Y CA -0.886 57.101 58.100 -0.188 0.000 1.123 30 Y CB 2.326 40.687 38.460 -0.165 0.000 1.165 30 Y HN 0.496 nan 8.280 nan 0.000 0.452 31 L N 3.440 124.851 121.223 0.313 0.000 2.289 31 L HA 0.948 5.288 4.340 -0.001 0.000 0.285 31 L C 0.052 176.968 176.870 0.077 0.000 1.049 31 L CA 0.354 55.292 54.840 0.163 0.000 0.804 31 L CB 0.748 42.835 42.059 0.047 0.000 1.195 31 L HN 0.751 nan 8.230 nan 0.000 0.428 32 G N 3.770 112.587 108.800 0.027 0.000 2.782 32 G HA2 0.584 4.544 3.960 -0.001 0.000 0.304 32 G HA3 0.584 4.544 3.960 -0.001 0.000 0.304 32 G C -1.663 173.244 174.900 0.011 0.000 1.315 32 G CA -0.771 44.342 45.100 0.023 0.000 0.791 32 G HN 0.491 nan 8.290 nan 0.000 0.519 33 K N -0.885 119.537 120.400 0.037 0.000 2.502 33 K HA 0.426 4.745 4.320 -0.001 0.000 0.257 33 K C -2.156 174.515 176.600 0.119 0.000 0.938 33 K CA -0.770 55.556 56.287 0.063 0.000 0.819 33 K CB 3.069 35.590 32.500 0.035 0.000 1.333 33 K HN 0.502 nan 8.250 nan 0.000 0.434 34 Y N 3.455 123.770 120.300 0.025 0.000 2.345 34 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 34 Y C 0.395 176.319 175.900 0.040 0.000 0.959 34 Y CA 0.173 58.289 58.100 0.027 0.000 1.204 34 Y CB 0.401 38.880 38.460 0.032 0.000 1.135 34 Y HN 0.845 nan 8.280 nan 0.000 0.477 35 Q N 2.041 121.592 119.800 -0.415 0.000 1.786 35 Q HA -0.341 3.998 4.340 -0.001 0.000 0.369 35 Q C -0.140 175.808 176.000 -0.086 0.000 0.796 35 Q CA 1.956 57.574 55.803 -0.308 0.000 0.877 35 Q CB -0.908 27.583 28.738 -0.412 0.000 3.276 35 Q HN 0.779 nan 8.270 nan 0.000 0.718 36 D N 0.510 120.899 120.400 -0.018 0.000 2.349 36 D HA 0.170 4.809 4.640 -0.001 0.000 0.214 36 D C 0.305 176.713 176.300 0.180 0.000 1.063 36 D CA 0.192 54.232 54.000 0.066 0.000 0.847 36 D CB 0.173 40.999 40.800 0.044 0.000 0.933 36 D HN 0.203 nan 8.370 nan 0.000 0.513 37 M N 1.051 120.768 119.600 0.195 0.000 2.209 37 M HA 0.443 4.922 4.480 -0.001 0.000 0.355 37 M C 0.162 176.589 176.300 0.212 0.000 1.171 37 M CA -0.400 55.075 55.300 0.291 0.000 1.069 37 M CB 1.597 34.377 32.600 0.299 0.000 1.622 37 M HN -0.141 nan 8.290 nan 0.000 0.459 38 G N 3.616 112.503 108.800 0.147 0.000 2.467 38 G HA2 0.525 4.485 3.960 -0.001 0.000 0.257 38 G HA3 0.525 4.485 3.960 -0.001 0.000 0.257 38 G C -0.870 174.031 174.900 0.003 0.000 1.227 38 G CA -0.409 44.660 45.100 -0.051 0.000 0.835 38 G HN 0.969 nan 8.290 nan 0.000 0.556 39 V N -0.713 119.179 119.914 -0.037 0.000 3.049 39 V HA 0.938 5.057 4.120 -0.001 0.000 0.309 39 V C -0.215 175.819 176.094 -0.100 0.000 1.148 39 V CA -0.612 61.638 62.300 -0.082 0.000 0.990 39 V CB 1.729 33.529 31.823 -0.038 0.000 1.039 39 V HN 1.108 nan 8.190 nan 0.000 0.430 40 T N 0.997 115.456 114.554 -0.158 0.000 2.841 40 T HA 0.845 5.195 4.350 -0.001 0.000 0.283 40 T C -0.662 173.894 174.700 -0.241 0.000 1.000 40 T CA -0.490 61.524 62.100 -0.143 0.000 0.977 40 T CB 1.558 70.384 68.868 -0.070 0.000 0.979 40 T HN 0.780 nan 8.240 nan 0.000 0.446 41 I N 2.256 122.628 120.570 -0.330 0.000 2.509 41 I HA 0.459 4.629 4.170 -0.001 0.000 0.293 41 I C -1.314 174.513 176.117 -0.484 0.000 1.020 41 I CA -1.264 59.884 61.300 -0.252 0.000 1.088 41 I CB 1.989 39.924 38.000 -0.109 0.000 1.267 41 I HN 0.672 nan 8.210 nan 0.000 0.430 42 Y N 5.624 125.958 120.300 0.057 0.000 2.331 42 Y HA 0.437 4.986 4.550 -0.001 0.000 0.334 42 Y C -0.369 175.564 175.900 0.055 0.000 0.960 42 Y CA -0.844 57.276 58.100 0.034 0.000 1.130 42 Y CB 1.735 40.204 38.460 0.014 0.000 1.164 42 Y HN 0.346 nan 8.280 nan 0.000 0.458 43 L N 4.763 126.101 121.223 0.191 0.000 2.360 43 L HA 0.359 4.698 4.340 -0.001 0.000 0.276 43 L C 0.637 177.583 176.870 0.128 0.000 1.121 43 L CA -0.002 54.928 54.840 0.150 0.000 0.845 43 L CB 0.467 42.636 42.059 0.183 0.000 1.143 43 L HN 0.792 nan 8.230 nan 0.000 0.452 44 T N 2.577 117.203 114.554 0.119 0.000 2.813 44 T HA 0.276 4.626 4.350 -0.001 0.000 0.297 44 T C -1.774 172.970 174.700 0.074 0.000 1.036 44 T CA -1.060 61.096 62.100 0.093 0.000 1.044 44 T CB 0.429 69.354 68.868 0.095 0.000 0.993 44 T HN 0.542 nan 8.240 nan 0.000 0.535 45 P HA -0.087 nan 4.420 nan 0.000 0.215 45 P C 1.115 178.442 177.300 0.045 0.000 1.153 45 P CA 1.482 64.604 63.100 0.036 0.000 0.853 45 P CB -0.250 31.463 31.700 0.020 0.000 0.788 46 D N -1.748 118.687 120.400 0.059 0.000 2.311 46 D HA -0.073 4.567 4.640 -0.001 0.000 0.212 46 D C 1.534 177.884 176.300 0.083 0.000 0.972 46 D CA 1.193 55.239 54.000 0.076 0.000 0.887 46 D CB -1.127 39.739 40.800 0.110 0.000 0.915 46 D HN 0.227 nan 8.370 nan 0.000 0.497 47 G N 0.305 109.156 108.800 0.085 0.000 2.220 47 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.269 47 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.269 47 G C 0.945 175.870 174.900 0.042 0.000 0.977 47 G CA 0.629 45.766 45.100 0.061 0.000 0.634 47 G HN 0.494 nan 8.290 nan 0.000 0.539 48 K N -0.021 120.419 120.400 0.067 0.000 2.372 48 K HA 0.301 4.621 4.320 -0.001 0.000 0.200 48 K C 0.226 176.624 176.600 -0.337 0.000 1.022 48 K CA 0.138 56.370 56.287 -0.092 0.000 1.125 48 K CB 0.421 32.864 32.500 -0.096 0.000 0.855 48 K HN 0.634 nan 8.250 nan 0.000 0.524 49 H N -0.644 118.427 119.070 0.001 0.000 2.980 49 H HA 0.623 5.178 4.556 -0.001 0.000 0.367 49 H C -1.227 174.105 175.328 0.007 0.000 1.206 49 H CA -0.936 55.113 56.048 0.002 0.000 1.126 49 H CB 2.073 31.840 29.762 0.009 0.000 1.838 49 H HN 0.070 nan 8.280 nan 0.000 0.552 50 A N 1.519 124.412 122.820 0.122 0.000 2.520 50 A HA 0.682 5.001 4.320 -0.001 0.000 0.298 50 A C -1.400 176.234 177.584 0.085 0.000 1.051 50 A CA -0.565 51.518 52.037 0.076 0.000 0.690 50 A CB 1.022 20.012 19.000 -0.017 0.000 1.281 50 A HN 0.579 nan 8.150 nan 0.000 0.402 51 I N 1.430 122.071 120.570 0.117 0.000 2.389 51 I HA 0.392 4.561 4.170 -0.001 0.000 0.288 51 I C 0.324 176.518 176.117 0.128 0.000 0.999 51 I CA -0.484 60.890 61.300 0.124 0.000 1.129 51 I CB 2.146 40.235 38.000 0.149 0.000 1.288 51 I HN 0.534 nan 8.210 nan 0.000 0.444 52 S N 4.642 120.379 115.700 0.063 0.000 2.410 52 S HA 0.851 5.320 4.470 -0.001 0.000 0.304 52 S C -0.054 174.559 174.600 0.022 0.000 1.095 52 S CA -0.017 58.191 58.200 0.014 0.000 1.089 52 S CB 0.405 63.588 63.200 -0.028 0.000 0.968 52 S HN 0.965 nan 8.310 nan 0.000 0.480 53 G N 3.598 112.395 108.800 -0.005 0.000 2.356 53 G HA2 0.355 4.315 3.960 -0.001 0.000 0.281 53 G HA3 0.355 4.315 3.960 -0.001 0.000 0.281 53 G C -2.285 172.493 174.900 -0.203 0.000 1.246 53 G CA -0.651 44.413 45.100 -0.060 0.000 0.889 53 G HN 0.534 nan 8.290 nan 0.000 0.486 54 Y N 0.160 120.582 120.300 0.204 0.000 2.352 54 Y HA 0.710 5.259 4.550 -0.001 0.000 0.339 54 Y C 0.621 176.595 175.900 0.123 0.000 0.992 54 Y CA -0.671 57.524 58.100 0.158 0.000 1.100 54 Y CB 2.127 40.650 38.460 0.105 0.000 1.192 54 Y HN 0.550 nan 8.280 nan 0.000 0.458 55 M N 4.142 123.805 119.600 0.104 0.000 2.209 55 M HA 0.471 4.950 4.480 -0.001 0.000 0.355 55 M C -1.949 174.321 176.300 -0.050 0.000 1.171 55 M CA -0.374 54.913 55.300 -0.022 0.000 1.069 55 M CB 0.698 33.133 32.600 -0.276 0.000 1.622 55 M HN 0.702 nan 8.290 nan 0.000 0.459 56 Y N 3.192 123.495 120.300 0.005 0.000 2.509 56 Y HA 0.447 4.997 4.550 -0.001 0.000 0.341 56 Y C 0.162 176.059 175.900 -0.005 0.000 1.038 56 Y CA -0.702 57.407 58.100 0.015 0.000 1.089 56 Y CB 1.340 39.810 38.460 0.017 0.000 1.241 56 Y HN 0.754 nan 8.280 nan 0.000 0.468 57 N N -0.424 118.364 118.700 0.147 0.000 2.671 57 N HA 0.216 4.955 4.740 -0.001 0.000 0.303 57 N C 0.288 175.848 175.510 0.083 0.000 1.277 57 N CA -0.646 52.454 53.050 0.082 0.000 0.933 57 N CB 0.446 38.961 38.487 0.047 0.000 1.190 57 N HN 0.668 nan 8.380 nan 0.000 0.600 58 E N -0.175 120.055 120.200 0.049 0.000 2.118 58 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 58 E C 0.904 177.529 176.600 0.041 0.000 0.992 58 E CA 1.245 57.668 56.400 0.037 0.000 0.804 58 E CB -0.090 29.624 29.700 0.023 0.000 0.741 58 E HN 0.533 nan 8.360 nan 0.000 0.458 59 K N -0.742 119.684 120.400 0.043 0.000 2.504 59 K HA -0.019 4.300 4.320 -0.001 0.000 0.195 59 K C 1.066 177.702 176.600 0.060 0.000 1.036 59 K CA 0.545 56.856 56.287 0.041 0.000 0.984 59 K CB 0.330 32.850 32.500 0.033 0.000 0.788 59 K HN 0.284 nan 8.250 nan 0.000 0.488 60 G N 2.198 111.055 108.800 0.094 0.000 2.141 60 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.231 60 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.231 60 G C -0.229 174.792 174.900 0.201 0.000 0.984 60 G CA 0.056 45.248 45.100 0.153 0.000 0.660 60 G HN 0.443 nan 8.290 nan 0.000 0.525 61 E N 0.507 120.776 120.200 0.115 0.000 2.338 61 E HA 0.290 4.640 4.350 -0.001 0.000 0.272 61 E C 0.061 176.608 176.600 -0.087 0.000 1.029 61 E CA -0.737 55.685 56.400 0.037 0.000 0.872 61 E CB 0.293 29.998 29.700 0.007 0.000 1.015 61 E HN 0.141 nan 8.360 nan 0.000 0.417 62 N N 5.637 124.188 118.700 -0.249 0.000 2.555 62 N HA 0.025 4.765 4.740 -0.001 0.000 0.244 62 N C 0.894 176.245 175.510 -0.264 0.000 1.114 62 N CA 0.090 52.767 53.050 -0.622 0.000 0.963 62 N CB 0.206 38.357 38.487 -0.561 0.000 1.276 62 N HN 0.638 nan 8.380 nan 0.000 0.510 63 L N 1.377 122.487 121.223 -0.190 0.000 2.079 63 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 63 L C 2.112 178.963 176.870 -0.032 0.000 1.081 63 L CA 0.899 55.697 54.840 -0.069 0.000 0.752 63 L CB -0.376 41.673 42.059 -0.017 0.000 0.896 63 L HN 0.405 nan 8.230 nan 0.000 0.433 64 S N -0.144 115.562 115.700 0.011 0.000 2.356 64 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 64 S C 1.692 176.320 174.600 0.047 0.000 1.032 64 S CA 1.526 59.772 58.200 0.076 0.000 1.005 64 S CB -0.470 62.821 63.200 0.151 0.000 0.867 64 S HN 0.485 nan 8.310 nan 0.000 0.449 65 N N 0.520 119.270 118.700 0.084 0.000 2.069 65 N HA -0.118 4.621 4.740 -0.001 0.000 0.191 65 N C 1.691 177.201 175.510 0.001 0.000 1.031 65 N CA 1.689 54.782 53.050 0.072 0.000 0.852 65 N CB -0.261 38.242 38.487 0.028 0.000 1.018 65 N HN 0.323 nan 8.380 nan 0.000 0.423 66 T N 1.745 116.280 114.554 -0.033 0.000 2.684 66 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 66 T C 1.916 176.568 174.700 -0.081 0.000 1.036 66 T CA 0.857 62.928 62.100 -0.048 0.000 1.148 66 T CB -0.347 68.490 68.868 -0.051 0.000 0.863 66 T HN 0.132 nan 8.240 nan 0.000 0.436 67 L N 0.878 122.030 121.223 -0.118 0.000 2.017 67 L HA 0.072 4.411 4.340 -0.001 0.000 0.208 67 L C 2.175 178.919 176.870 -0.210 0.000 1.073 67 L CA 1.506 56.226 54.840 -0.199 0.000 0.745 67 L CB -0.627 41.240 42.059 -0.320 0.000 0.894 67 L HN 0.267 nan 8.230 nan 0.000 0.432 68 I N -0.435 120.019 120.570 -0.193 0.000 2.226 68 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 68 I C 2.366 178.283 176.117 -0.332 0.000 1.100 68 I CA 1.566 62.697 61.300 -0.281 0.000 1.374 68 I CB -0.351 37.506 38.000 -0.239 0.000 1.057 68 I HN 0.387 nan 8.210 nan 0.000 0.413 69 E N 0.651 120.767 120.200 -0.140 0.000 2.072 69 E HA -0.248 4.101 4.350 -0.001 0.000 0.190 69 E C 2.139 178.712 176.600 -0.045 0.000 0.982 69 E CA 0.942 57.337 56.400 -0.008 0.000 0.803 69 E CB -0.105 29.638 29.700 0.072 0.000 0.755 69 E HN 0.378 nan 8.360 nan 0.000 0.453 70 K N 0.759 121.112 120.400 -0.078 0.000 2.097 70 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 70 K C 1.700 178.245 176.600 -0.091 0.000 1.050 70 K CA 1.190 57.430 56.287 -0.077 0.000 0.938 70 K CB 0.282 32.731 32.500 -0.084 0.000 0.718 70 K HN -0.049 nan 8.250 nan 0.000 0.442 71 E N -0.241 119.879 120.200 -0.133 0.000 2.389 71 E HA 0.082 4.432 4.350 -0.001 0.000 0.199 71 E C 1.805 178.327 176.600 -0.129 0.000 0.978 71 E CA 0.393 56.715 56.400 -0.129 0.000 0.912 71 E CB 0.504 30.107 29.700 -0.160 0.000 0.907 71 E HN 0.394 nan 8.360 nan 0.000 0.494 72 I N -1.038 119.418 120.570 -0.189 0.000 3.196 72 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 72 I C 2.063 178.141 176.117 -0.064 0.000 1.105 72 I CA 0.139 61.321 61.300 -0.197 0.000 1.482 72 I CB -0.320 37.439 38.000 -0.402 0.000 1.400 72 I HN -0.031 nan 8.210 nan 0.000 0.464 73 Y N 1.378 121.661 120.300 -0.028 0.000 2.163 73 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 73 Y C 2.759 178.635 175.900 -0.041 0.000 1.136 73 Y CA 0.757 58.840 58.100 -0.029 0.000 1.147 73 Y CB -0.301 38.144 38.460 -0.026 0.000 0.987 73 Y HN 0.174 nan 8.280 nan 0.000 0.509 74 A N 0.418 123.299 122.820 0.101 0.000 1.840 74 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 74 A C -0.222 177.361 177.584 -0.002 0.000 1.198 74 A CA 1.122 53.172 52.037 0.021 0.000 0.608 74 A CB -1.835 17.156 19.000 -0.016 0.000 0.839 74 A HN 0.229 nan 8.150 nan 0.000 0.443 75 P HA -0.331 nan 4.420 nan 0.000 0.216 75 P C 1.773 179.075 177.300 0.003 0.000 1.151 75 P CA 2.643 65.738 63.100 -0.008 0.000 0.953 75 P CB -0.269 31.423 31.700 -0.014 0.000 0.789 76 A N -0.860 121.966 122.820 0.010 0.000 1.971 76 A HA -0.213 4.106 4.320 -0.001 0.000 0.222 76 A C 2.425 180.017 177.584 0.014 0.000 1.182 76 A CA 2.445 54.490 52.037 0.013 0.000 0.649 76 A CB -1.869 17.142 19.000 0.017 0.000 0.818 76 A HN 0.390 nan 8.150 nan 0.000 0.458 77 G N -1.481 107.328 108.800 0.015 0.000 2.712 77 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.212 77 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.212 77 G C 1.479 176.406 174.900 0.046 0.000 1.142 77 G CA 0.722 45.836 45.100 0.022 0.000 0.789 77 G HN 0.614 nan 8.290 nan 0.000 0.535 78 R N 0.684 121.205 120.500 0.035 0.000 2.096 78 R HA -0.138 4.201 4.340 -0.001 0.000 0.240 78 R C 2.223 178.593 176.300 0.115 0.000 1.139 78 R CA 1.725 57.866 56.100 0.068 0.000 0.952 78 R CB -0.295 30.025 30.300 0.033 0.000 0.854 78 R HN 0.335 nan 8.270 nan 0.000 0.436 79 E N 0.459 120.699 120.200 0.066 0.000 2.204 79 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 79 E C 1.825 178.450 176.600 0.043 0.000 0.990 79 E CA 1.302 57.733 56.400 0.052 0.000 0.821 79 E CB 0.003 29.719 29.700 0.026 0.000 0.750 79 E HN 0.498 nan 8.360 nan 0.000 0.477 80 M N -0.914 118.713 119.600 0.045 0.000 2.236 80 M HA -0.092 4.387 4.480 -0.001 0.000 0.266 80 M C 2.275 178.581 176.300 0.010 0.000 1.070 80 M CA 0.839 56.139 55.300 0.000 0.000 1.137 80 M CB -0.513 32.071 32.600 -0.028 0.000 1.378 80 M HN 0.253 nan 8.290 nan 0.000 0.426 81 W N 2.148 123.379 121.300 -0.115 0.000 2.358 81 W HA -0.211 4.448 4.660 -0.001 0.000 0.303 81 W C 1.798 178.235 176.519 -0.137 0.000 1.208 81 W CA 1.592 58.860 57.345 -0.128 0.000 1.274 81 W CB -0.223 29.216 29.460 -0.034 0.000 1.138 81 W HN 0.334 nan 8.180 nan 0.000 0.515 82 Q N 0.078 119.921 119.800 0.071 0.000 2.050 82 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 82 Q C 2.344 178.285 176.000 -0.097 0.000 0.980 82 Q CA 1.895 57.693 55.803 -0.009 0.000 0.840 82 Q CB -0.417 28.355 28.738 0.056 0.000 0.898 82 Q HN 0.238 nan 8.270 nan 0.000 0.424 83 R N -0.045 120.403 120.500 -0.087 0.000 2.105 83 R HA -0.115 4.225 4.340 -0.001 0.000 0.239 83 R C 2.249 178.451 176.300 -0.163 0.000 1.135 83 R CA 1.440 57.487 56.100 -0.088 0.000 0.967 83 R CB -0.201 30.062 30.300 -0.061 0.000 0.861 83 R HN 0.339 nan 8.270 nan 0.000 0.442 84 M N 0.050 119.434 119.600 -0.359 0.000 2.132 84 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 84 M C 2.321 178.315 176.300 -0.510 0.000 1.065 84 M CA 1.287 56.212 55.300 -0.625 0.000 1.122 84 M CB -0.237 31.574 32.600 -1.315 0.000 1.365 84 M HN 0.055 nan 8.290 nan 0.000 0.411 85 E N 1.032 120.934 120.200 -0.496 0.000 2.160 85 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 85 E C 1.508 178.260 176.600 0.253 0.000 0.991 85 E CA 1.490 57.858 56.400 -0.053 0.000 0.810 85 E CB -0.052 29.580 29.700 -0.113 0.000 0.742 85 E HN 0.617 nan 8.360 nan 0.000 0.466 86 Q N 0.087 119.934 119.800 0.078 0.000 2.444 86 Q HA 0.088 4.427 4.340 -0.001 0.000 0.206 86 Q C 0.581 176.620 176.000 0.064 0.000 0.948 86 Q CA -0.103 55.745 55.803 0.076 0.000 0.946 86 Q CB 0.544 29.297 28.738 0.025 0.000 1.027 86 Q HN 0.002 nan 8.270 nan 0.000 0.513 87 S N 0.050 115.814 115.700 0.107 0.000 2.655 87 S HA 0.093 4.563 4.470 -0.001 0.000 0.265 87 S C -0.258 174.349 174.600 0.013 0.000 1.240 87 S CA -0.596 57.653 58.200 0.082 0.000 0.986 87 S CB 0.464 63.711 63.200 0.079 0.000 0.985 87 S HN 0.263 nan 8.310 nan 0.000 0.562 88 H N 2.073 121.075 119.070 -0.112 0.000 2.982 88 H HA 0.231 4.787 4.556 -0.001 0.000 0.261 88 H C -0.444 174.776 175.328 -0.179 0.000 1.603 88 H CA -0.672 55.234 56.048 -0.238 0.000 1.398 88 H CB -0.334 29.329 29.762 -0.165 0.000 1.693 88 H HN 0.460 nan 8.280 nan 0.000 0.535 89 W N 4.403 125.535 121.300 -0.279 0.000 2.436 89 W HA 0.470 5.129 4.660 -0.001 0.000 0.347 89 W C -1.421 174.908 176.519 -0.317 0.000 1.136 89 W CA -1.304 55.890 57.345 -0.252 0.000 1.286 89 W CB 0.482 29.878 29.460 -0.107 0.000 1.253 89 W HN 0.166 nan 8.180 nan 0.000 0.617 90 L N 3.019 124.285 121.223 0.072 0.000 2.307 90 L HA 0.353 4.693 4.340 -0.001 0.000 0.282 90 L C -0.183 176.859 176.870 0.287 0.000 1.051 90 L CA -1.186 53.681 54.840 0.045 0.000 0.804 90 L CB 1.259 43.299 42.059 -0.031 0.000 1.197 90 L HN 0.273 nan 8.230 nan 0.000 0.431 91 L N 2.956 124.345 121.223 0.277 0.000 2.276 91 L HA 0.392 4.731 4.340 -0.001 0.000 0.286 91 L C -0.623 176.377 176.870 0.215 0.000 1.061 91 L CA 0.324 55.343 54.840 0.297 0.000 0.807 91 L CB 1.020 43.267 42.059 0.313 0.000 1.177 91 L HN 0.470 nan 8.230 nan 0.000 0.429 92 D N 4.294 124.800 120.400 0.176 0.000 2.420 92 D HA 0.659 5.298 4.640 -0.001 0.000 0.255 92 D C -0.215 176.124 176.300 0.066 0.000 1.185 92 D CA 0.713 54.814 54.000 0.167 0.000 0.904 92 D CB 0.868 41.816 40.800 0.245 0.000 1.102 92 D HN 0.929 nan 8.370 nan 0.000 0.534 93 G N 2.450 111.285 108.800 0.058 0.000 2.343 93 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.465 93 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.465 93 G C -1.051 173.868 174.900 0.033 0.000 1.282 93 G CA -1.103 44.009 45.100 0.020 0.000 0.996 93 G HN 0.308 nan 8.290 nan 0.000 0.521 94 K N 0.489 120.901 120.400 0.020 0.000 2.350 94 K HA 0.179 4.499 4.320 -0.001 0.000 0.279 94 K C 1.270 177.889 176.600 0.033 0.000 1.027 94 K CA -0.171 56.133 56.287 0.028 0.000 0.969 94 K CB 1.377 33.889 32.500 0.020 0.000 0.954 94 K HN 0.562 nan 8.250 nan 0.000 0.474 95 K N 1.217 121.647 120.400 0.050 0.000 2.211 95 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 95 K C 0.892 177.519 176.600 0.045 0.000 1.047 95 K CA 1.721 58.047 56.287 0.065 0.000 0.935 95 K CB 0.034 32.582 32.500 0.080 0.000 0.728 95 K HN 0.598 nan 8.250 nan 0.000 0.452 96 D N -0.021 120.400 120.400 0.035 0.000 2.368 96 D HA 0.066 4.706 4.640 -0.001 0.000 0.218 96 D C 0.019 176.332 176.300 0.022 0.000 1.112 96 D CA -0.327 53.691 54.000 0.030 0.000 0.834 96 D CB -0.081 40.737 40.800 0.030 0.000 0.953 96 D HN 0.012 nan 8.370 nan 0.000 0.505 97 A N 2.300 125.128 122.820 0.013 0.000 2.546 97 A HA 0.228 4.547 4.320 -0.001 0.000 0.243 97 A C -0.905 176.686 177.584 0.012 0.000 1.063 97 A CA -0.723 51.320 52.037 0.010 0.000 0.757 97 A CB 0.407 19.405 19.000 -0.003 0.000 0.991 97 A HN 0.113 nan 8.150 nan 0.000 0.503 98 P HA -0.036 nan 4.420 nan 0.000 0.219 98 P C 0.218 177.539 177.300 0.035 0.000 1.150 98 P CA 0.869 63.987 63.100 0.031 0.000 0.814 98 P CB 0.006 31.726 31.700 0.032 0.000 0.787 99 V N 2.138 122.067 119.914 0.025 0.000 2.383 99 V HA 0.238 4.357 4.120 -0.001 0.000 0.275 99 V C 0.621 176.719 176.094 0.008 0.000 1.036 99 V CA -0.544 61.773 62.300 0.027 0.000 0.889 99 V CB 1.228 33.053 31.823 0.003 0.000 0.985 99 V HN -0.095 nan 8.190 nan 0.000 0.459 100 I N 5.385 125.990 120.570 0.058 0.000 2.377 100 I HA 0.522 4.692 4.170 -0.001 0.000 0.293 100 I C -0.605 175.532 176.117 0.034 0.000 0.987 100 I CA -0.603 60.670 61.300 -0.045 0.000 1.185 100 I CB 1.906 39.871 38.000 -0.058 0.000 1.341 100 I HN 0.273 nan 8.210 nan 0.000 0.455 101 V N 6.813 126.631 119.914 -0.160 0.000 2.577 101 V HA 0.373 4.492 4.120 -0.001 0.000 0.303 101 V C -0.971 174.987 176.094 -0.226 0.000 1.042 101 V CA -0.713 61.584 62.300 -0.005 0.000 0.872 101 V CB 1.753 33.627 31.823 0.085 0.000 0.998 101 V HN 0.412 nan 8.190 nan 0.000 0.423 102 Y N 3.005 123.348 120.300 0.072 0.000 2.361 102 Y HA 0.728 5.277 4.550 -0.001 0.000 0.332 102 Y C 0.070 176.027 175.900 0.094 0.000 1.101 102 Y CA -0.734 57.333 58.100 -0.055 0.000 1.137 102 Y CB 2.068 40.421 38.460 -0.179 0.000 1.207 102 Y HN 0.368 nan 8.280 nan 0.000 0.463 103 V N 3.943 123.954 119.914 0.162 0.000 2.623 103 V HA 0.308 4.427 4.120 -0.001 0.000 0.304 103 V C -1.047 175.098 176.094 0.084 0.000 1.054 103 V CA -1.240 61.191 62.300 0.218 0.000 0.882 103 V CB 1.362 33.386 31.823 0.334 0.000 1.002 103 V HN 0.483 nan 8.190 nan 0.000 0.424 104 F N 3.350 123.436 119.950 0.226 0.000 2.404 104 F HA 0.756 5.283 4.527 -0.001 0.000 0.358 104 F C 0.668 176.567 175.800 0.165 0.000 1.120 104 F CA -0.036 58.062 58.000 0.163 0.000 1.144 104 F CB 1.437 40.536 39.000 0.164 0.000 1.133 104 F HN 0.625 nan 8.300 nan 0.000 0.495 105 A N 3.107 126.073 122.820 0.244 0.000 2.454 105 A HA 0.586 4.905 4.320 -0.001 0.000 0.302 105 A C -1.443 176.257 177.584 0.193 0.000 1.079 105 A CA -0.677 51.526 52.037 0.276 0.000 0.731 105 A CB 1.589 20.849 19.000 0.433 0.000 1.299 105 A HN 0.591 nan 8.150 nan 0.000 0.413 106 D N 0.911 121.473 120.400 0.270 0.000 2.342 106 D HA 0.474 5.114 4.640 -0.001 0.000 0.243 106 D C -2.084 174.409 176.300 0.322 0.000 1.019 106 D CA -1.705 52.436 54.000 0.235 0.000 0.864 106 D CB 2.500 43.438 40.800 0.229 0.000 1.315 106 D HN 0.074 nan 8.370 nan 0.000 0.468 107 P HA 0.025 nan 4.420 nan 0.000 0.221 107 P C 0.052 177.333 177.300 -0.031 0.000 1.150 107 P CA 0.857 64.045 63.100 0.147 0.000 0.800 107 P CB 0.045 31.631 31.700 -0.191 0.000 0.787 108 F N -0.643 119.450 119.950 0.237 0.000 2.578 108 F HA 0.280 4.807 4.527 -0.001 0.000 0.314 108 F C 0.311 176.185 175.800 0.123 0.000 1.225 108 F CA -0.641 57.456 58.000 0.163 0.000 1.215 108 F CB 0.148 39.216 39.000 0.113 0.000 1.448 108 F HN -0.080 nan 8.300 nan 0.000 0.548 109 C N 2.483 121.917 119.300 0.223 0.000 2.547 109 C HA 0.444 4.904 4.460 -0.001 0.000 0.327 109 C C -1.618 173.447 174.990 0.125 0.000 1.076 109 C CA -2.182 56.940 59.018 0.172 0.000 1.390 109 C CB 0.727 28.599 27.740 0.220 0.000 1.918 109 C HN 0.349 nan 8.230 nan 0.000 0.438 110 P HA -0.132 nan 4.420 nan 0.000 0.215 110 P C 1.071 178.483 177.300 0.186 0.000 1.157 110 P CA 1.798 64.916 63.100 0.029 0.000 0.874 110 P CB -0.037 31.596 31.700 -0.112 0.000 0.790 111 Y N -1.723 118.655 120.300 0.130 0.000 2.373 111 Y HA -0.184 4.365 4.550 -0.001 0.000 0.293 111 Y C 2.502 178.536 175.900 0.222 0.000 1.129 111 Y CA -0.154 58.037 58.100 0.152 0.000 1.226 111 Y CB -0.690 37.842 38.460 0.121 0.000 1.000 111 Y HN 0.019 nan 8.280 nan 0.000 0.549 112 C N 0.454 119.984 119.300 0.382 0.000 2.429 112 C HA -0.183 4.277 4.460 -0.001 0.000 0.277 112 C C 2.531 177.755 174.990 0.391 0.000 1.262 112 C CA 1.165 60.431 59.018 0.414 0.000 1.733 112 C CB -0.796 27.185 27.740 0.402 0.000 2.010 112 C HN 0.498 nan 8.230 nan 0.000 0.483 113 K N 0.448 120.994 120.400 0.243 0.000 2.057 113 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 113 K C 2.181 178.922 176.600 0.236 0.000 1.050 113 K CA 1.269 57.635 56.287 0.132 0.000 0.935 113 K CB -0.258 32.234 32.500 -0.012 0.000 0.715 113 K HN 0.611 nan 8.250 nan 0.000 0.439 114 Q N -0.167 119.792 119.800 0.264 0.000 2.119 114 Q HA -0.142 4.197 4.340 -0.001 0.000 0.201 114 Q C 1.969 178.123 176.000 0.257 0.000 0.972 114 Q CA 1.204 57.151 55.803 0.241 0.000 0.847 114 Q CB -0.145 28.741 28.738 0.246 0.000 0.903 114 Q HN 0.268 nan 8.270 nan 0.000 0.433 115 F N -0.059 120.001 119.950 0.182 0.000 2.146 115 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 115 F C 1.845 177.746 175.800 0.168 0.000 1.096 115 F CA 1.075 59.157 58.000 0.137 0.000 1.275 115 F CB -0.451 38.633 39.000 0.140 0.000 1.008 115 F HN 0.127 nan 8.300 nan 0.000 0.480 116 W N 1.626 122.859 121.300 -0.112 0.000 2.338 116 W HA -0.238 4.421 4.660 -0.002 0.000 0.304 116 W C 2.350 178.745 176.519 -0.207 0.000 1.212 116 W CA 2.188 59.407 57.345 -0.211 0.000 1.264 116 W CB -0.358 29.049 29.460 -0.089 0.000 1.142 116 W HN 0.026 nan 8.180 nan 0.000 0.512 117 Q N 0.082 120.009 119.800 0.211 0.000 2.084 117 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 117 Q C 2.124 178.066 176.000 -0.097 0.000 0.978 117 Q CA 2.005 57.864 55.803 0.092 0.000 0.844 117 Q CB -0.960 27.886 28.738 0.180 0.000 0.898 117 Q HN 0.577 nan 8.270 nan 0.000 0.426 118 Q N 0.017 119.771 119.800 -0.077 0.000 2.135 118 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 118 Q C 1.847 177.820 176.000 -0.044 0.000 0.981 118 Q CA 1.404 57.186 55.803 -0.035 0.000 0.856 118 Q CB -0.154 28.595 28.738 0.018 0.000 0.902 118 Q HN 0.349 nan 8.270 nan 0.000 0.425 119 A N 0.598 123.227 122.820 -0.317 0.000 2.167 119 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 119 A C 1.718 179.208 177.584 -0.157 0.000 1.151 119 A CA 0.226 52.109 52.037 -0.256 0.000 0.735 119 A CB -0.077 18.533 19.000 -0.650 0.000 0.802 119 A HN 0.096 nan 8.150 nan 0.000 0.467 120 R N 0.316 120.621 120.500 -0.324 0.000 2.133 120 R HA -0.175 4.164 4.340 -0.001 0.000 0.245 120 R C -0.562 175.618 176.300 -0.200 0.000 1.137 120 R CA 2.131 58.028 56.100 -0.338 0.000 0.947 120 R CB -2.375 27.729 30.300 -0.327 0.000 0.865 120 R HN 0.376 nan 8.270 nan 0.000 0.437 121 P HA -0.187 nan 4.420 nan 0.000 0.215 121 P C 1.365 178.480 177.300 -0.308 0.000 1.157 121 P CA 1.244 64.136 63.100 -0.346 0.000 0.874 121 P CB -0.293 31.024 31.700 -0.638 0.000 0.790 122 W N -1.056 120.151 121.300 -0.155 0.000 2.418 122 W HA -0.043 4.616 4.660 -0.001 0.000 0.292 122 W C 2.037 178.474 176.519 -0.137 0.000 1.213 122 W CA 0.639 57.906 57.345 -0.131 0.000 1.283 122 W CB -1.072 28.311 29.460 -0.129 0.000 1.119 122 W HN -0.197 nan 8.180 nan 0.000 0.542 123 V N 0.721 120.665 119.914 0.049 0.000 2.307 123 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 123 V C 1.869 177.929 176.094 -0.057 0.000 1.045 123 V CA 2.032 64.304 62.300 -0.045 0.000 1.024 123 V CB -0.874 30.853 31.823 -0.160 0.000 0.651 123 V HN -0.033 nan 8.190 nan 0.000 0.449 124 D N 0.486 120.831 120.400 -0.092 0.000 2.219 124 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 124 D C 2.338 178.599 176.300 -0.065 0.000 0.970 124 D CA 1.664 55.615 54.000 -0.082 0.000 0.851 124 D CB -0.173 40.564 40.800 -0.105 0.000 0.943 124 D HN 0.611 nan 8.370 nan 0.000 0.488 125 S N -0.759 114.898 115.700 -0.072 0.000 2.522 125 S HA 0.162 4.631 4.470 -0.001 0.000 0.227 125 S C 1.781 176.365 174.600 -0.026 0.000 0.986 125 S CA 0.875 59.037 58.200 -0.064 0.000 0.929 125 S CB 0.190 63.331 63.200 -0.098 0.000 0.769 125 S HN 0.301 nan 8.310 nan 0.000 0.529 126 G N 1.584 110.378 108.800 -0.010 0.000 2.157 126 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.248 126 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.248 126 G C 0.660 175.573 174.900 0.022 0.000 0.979 126 G CA 0.536 45.639 45.100 0.004 0.000 0.650 126 G HN 0.598 nan 8.290 nan 0.000 0.529 127 K N -0.421 120.006 120.400 0.045 0.000 2.137 127 K HA 0.369 4.688 4.320 -0.001 0.000 0.202 127 K C 0.682 177.321 176.600 0.065 0.000 1.052 127 K CA 1.262 57.593 56.287 0.074 0.000 0.961 127 K CB 0.156 32.741 32.500 0.142 0.000 0.741 127 K HN 0.287 nan 8.250 nan 0.000 0.452 128 V N 2.428 122.383 119.914 0.067 0.000 2.680 128 V HA 0.207 4.326 4.120 -0.001 0.000 0.309 128 V C -1.103 174.979 176.094 -0.021 0.000 1.052 128 V CA -0.873 61.436 62.300 0.015 0.000 0.908 128 V CB 1.660 33.486 31.823 0.005 0.000 1.001 128 V HN 0.331 nan 8.190 nan 0.000 0.431 129 Q N 4.264 124.028 119.800 -0.059 0.000 2.330 129 Q HA 0.741 5.081 4.340 -0.001 0.000 0.269 129 Q C -1.603 174.315 176.000 -0.136 0.000 1.022 129 Q CA -0.734 55.019 55.803 -0.084 0.000 0.796 129 Q CB 2.254 30.934 28.738 -0.097 0.000 1.271 129 Q HN 0.598 nan 8.270 nan 0.000 0.450 130 L N 3.232 124.402 121.223 -0.087 0.000 2.275 130 L HA 0.505 4.844 4.340 -0.001 0.000 0.288 130 L C -0.036 176.778 176.870 -0.094 0.000 1.046 130 L CA -0.602 54.200 54.840 -0.064 0.000 0.805 130 L CB 1.042 43.130 42.059 0.048 0.000 1.193 130 L HN 0.599 nan 8.230 nan 0.000 0.426 131 R N 2.254 122.588 120.500 -0.277 0.000 2.272 131 R HA 0.325 4.664 4.340 -0.001 0.000 0.323 131 R C -0.726 175.544 176.300 -0.049 0.000 1.002 131 R CA -0.482 55.441 56.100 -0.295 0.000 0.900 131 R CB 1.333 30.985 30.300 -1.079 0.000 1.151 131 R HN 0.478 nan 8.270 nan 0.000 0.507 132 T N 4.503 119.100 114.554 0.071 0.000 2.780 132 T HA 0.287 4.636 4.350 -0.001 0.000 0.294 132 T C 0.213 174.849 174.700 -0.107 0.000 0.949 132 T CA -0.315 61.775 62.100 -0.016 0.000 1.074 132 T CB 0.662 69.464 68.868 -0.109 0.000 0.910 132 T HN 0.279 nan 8.240 nan 0.000 0.501 133 L N 4.749 125.844 121.223 -0.213 0.000 2.283 133 L HA 0.423 4.762 4.340 -0.001 0.000 0.281 133 L C 0.037 176.802 176.870 -0.176 0.000 1.033 133 L CA -0.656 54.037 54.840 -0.244 0.000 0.848 133 L CB 0.592 42.305 42.059 -0.577 0.000 1.226 133 L HN 0.417 nan 8.230 nan 0.000 0.429 134 L N 4.279 125.388 121.223 -0.190 0.000 2.439 134 L HA 0.452 4.792 4.340 -0.001 0.000 0.269 134 L C 0.113 176.974 176.870 -0.016 0.000 1.179 134 L CA -0.314 54.413 54.840 -0.188 0.000 0.828 134 L CB 1.154 43.036 42.059 -0.295 0.000 1.106 134 L HN 0.408 nan 8.230 nan 0.000 0.467 135 V N -1.101 118.831 119.914 0.029 0.000 3.114 135 V HA 0.870 4.990 4.120 -0.001 0.000 0.308 135 V C -0.224 175.915 176.094 0.075 0.000 1.168 135 V CA -0.591 61.759 62.300 0.082 0.000 1.015 135 V CB 1.810 33.721 31.823 0.147 0.000 1.050 135 V HN 0.753 nan 8.190 nan 0.000 0.433 136 G N 0.485 109.329 108.800 0.075 0.000 3.378 136 G HA2 0.583 4.543 3.960 -0.001 0.000 0.332 136 G HA3 0.583 4.543 3.960 -0.001 0.000 0.332 136 G C 0.040 174.990 174.900 0.083 0.000 1.490 136 G CA 0.206 45.360 45.100 0.091 0.000 1.068 136 G HN 1.826 nan 8.290 nan 0.000 0.492 137 V N -0.186 119.786 119.914 0.097 0.000 3.485 137 V HA 0.367 4.486 4.120 -0.001 0.000 0.280 137 V C 1.737 177.874 176.094 0.071 0.000 1.495 137 V CA 0.327 62.670 62.300 0.072 0.000 1.018 137 V CB -0.618 31.244 31.823 0.064 0.000 0.818 137 V HN 0.459 nan 8.190 nan 0.000 0.436 138 I N 0.090 120.722 120.570 0.103 0.000 2.270 138 I HA 0.154 4.323 4.170 -0.001 0.000 0.239 138 I C 1.163 177.301 176.117 0.036 0.000 1.080 138 I CA 1.029 62.381 61.300 0.087 0.000 1.383 138 I CB -0.004 38.080 38.000 0.140 0.000 1.097 138 I HN 0.184 nan 8.210 nan 0.000 0.420 139 K N 0.428 120.838 120.400 0.016 0.000 2.238 139 K HA 0.331 4.650 4.320 -0.001 0.000 0.239 139 K C -1.913 174.631 176.600 -0.094 0.000 0.987 139 K CA -1.977 54.239 56.287 -0.119 0.000 0.857 139 K CB 0.610 32.866 32.500 -0.407 0.000 1.154 139 K HN -0.307 nan 8.250 nan 0.000 0.439 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 0.762 178.031 177.300 -0.051 0.000 1.150 140 P CA 1.337 64.395 63.100 -0.070 0.000 0.837 140 P CB 0.431 32.085 31.700 -0.076 0.000 0.786 141 E N -1.236 118.900 120.200 -0.106 0.000 2.489 141 E HA 0.027 4.377 4.350 -0.001 0.000 0.193 141 E C 1.745 178.447 176.600 0.170 0.000 1.057 141 E CA 0.321 56.720 56.400 -0.001 0.000 0.866 141 E CB -0.778 28.901 29.700 -0.034 0.000 0.916 141 E HN -0.034 nan 8.360 nan 0.000 0.500 142 S N 1.234 117.032 115.700 0.162 0.000 2.365 142 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 142 S C -0.923 173.787 174.600 0.183 0.000 1.039 142 S CA 1.631 60.021 58.200 0.316 0.000 1.033 142 S CB -0.900 62.450 63.200 0.249 0.000 0.887 142 S HN 0.359 nan 8.310 nan 0.000 0.447 143 P HA -0.046 nan 4.420 nan 0.000 0.214 143 P C 1.492 178.826 177.300 0.057 0.000 1.163 143 P CA 1.526 64.665 63.100 0.065 0.000 0.883 143 P CB -0.150 31.576 31.700 0.044 0.000 0.788 144 A N -1.022 121.838 122.820 0.067 0.000 1.902 144 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 144 A C 2.245 179.865 177.584 0.061 0.000 1.181 144 A CA 2.490 54.561 52.037 0.057 0.000 0.623 144 A CB -1.931 17.105 19.000 0.060 0.000 0.818 144 A HN 0.169 nan 8.150 nan 0.000 0.443 145 T N 0.137 114.755 114.554 0.107 0.000 2.777 145 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 145 T C 2.229 176.906 174.700 -0.038 0.000 1.040 145 T CA 1.430 63.565 62.100 0.059 0.000 1.141 145 T CB -0.404 68.544 68.868 0.134 0.000 0.868 145 T HN 0.588 nan 8.240 nan 0.000 0.444 146 A N 1.465 124.276 122.820 -0.014 0.000 1.902 146 A HA 0.177 4.497 4.320 -0.001 0.000 0.217 146 A C 2.625 180.176 177.584 -0.055 0.000 1.181 146 A CA 1.766 53.765 52.037 -0.064 0.000 0.623 146 A CB -1.048 17.930 19.000 -0.037 0.000 0.818 146 A HN 0.498 nan 8.150 nan 0.000 0.443 147 A N -0.176 122.631 122.820 -0.022 0.000 1.930 147 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 147 A C 2.482 180.056 177.584 -0.018 0.000 1.175 147 A CA 1.920 53.946 52.037 -0.019 0.000 0.627 147 A CB -0.949 18.047 19.000 -0.007 0.000 0.815 147 A HN 1.027 nan 8.150 nan 0.000 0.443 148 A N 0.078 122.890 122.820 -0.013 0.000 1.902 148 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 148 A C 2.114 179.690 177.584 -0.014 0.000 1.181 148 A CA 1.563 53.596 52.037 -0.007 0.000 0.623 148 A CB -0.603 18.398 19.000 0.002 0.000 0.818 148 A HN 0.503 nan 8.150 nan 0.000 0.443 149 I N -0.441 120.106 120.570 -0.037 0.000 2.226 149 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 149 I C 2.287 178.405 176.117 0.002 0.000 1.100 149 I CA 1.134 62.422 61.300 -0.020 0.000 1.374 149 I CB -0.309 37.668 38.000 -0.037 0.000 1.057 149 I HN 0.282 nan 8.210 nan 0.000 0.413 150 L N 0.419 121.632 121.223 -0.015 0.000 2.191 150 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 150 L C 2.561 179.435 176.870 0.007 0.000 1.103 150 L CA 0.996 55.839 54.840 0.005 0.000 0.769 150 L CB -0.522 41.533 42.059 -0.007 0.000 0.908 150 L HN 0.243 nan 8.230 nan 0.000 0.438 151 A N -0.550 122.269 122.820 -0.002 0.000 2.169 151 A HA 0.025 4.345 4.320 -0.001 0.000 0.212 151 A C 1.420 179.008 177.584 0.007 0.000 1.153 151 A CA 0.443 52.479 52.037 -0.002 0.000 0.756 151 A CB -0.307 18.690 19.000 -0.005 0.000 0.813 151 A HN 0.435 nan 8.150 nan 0.000 0.471 152 S N -0.703 115.006 115.700 0.016 0.000 2.589 152 S HA 0.205 4.675 4.470 -0.001 0.000 0.265 152 S C 0.857 175.471 174.600 0.023 0.000 1.342 152 S CA 0.181 58.394 58.200 0.022 0.000 1.005 152 S CB 0.962 64.182 63.200 0.033 0.000 0.909 152 S HN 0.211 nan 8.310 nan 0.000 0.555 153 K N 0.465 120.879 120.400 0.023 0.000 2.063 153 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 153 K C 0.296 176.912 176.600 0.026 0.000 1.048 153 K CA 1.889 58.188 56.287 0.021 0.000 0.928 153 K CB -0.164 32.347 32.500 0.019 0.000 0.713 153 K HN 0.767 nan 8.250 nan 0.000 0.442 154 D N -1.425 118.996 120.400 0.035 0.000 2.400 154 D HA 0.208 4.848 4.640 -0.001 0.000 0.272 154 D C -2.268 174.069 176.300 0.060 0.000 1.220 154 D CA -2.347 51.679 54.000 0.043 0.000 0.897 154 D CB 1.130 41.957 40.800 0.045 0.000 1.134 154 D HN -0.155 nan 8.370 nan 0.000 0.507 155 P HA -0.195 nan 4.420 nan 0.000 0.216 155 P C 1.182 178.555 177.300 0.121 0.000 1.157 155 P CA 1.823 64.966 63.100 0.073 0.000 0.880 155 P CB 0.345 32.076 31.700 0.051 0.000 0.791 156 A N -0.385 122.500 122.820 0.108 0.000 1.877 156 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 156 A C 2.298 180.008 177.584 0.210 0.000 1.186 156 A CA 2.053 54.192 52.037 0.171 0.000 0.620 156 A CB -1.222 17.855 19.000 0.128 0.000 0.822 156 A HN 0.143 nan 8.150 nan 0.000 0.443 157 K N -1.032 119.454 120.400 0.143 0.000 2.057 157 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 157 K C 2.012 178.681 176.600 0.115 0.000 1.050 157 K CA 1.753 58.114 56.287 0.124 0.000 0.935 157 K CB -0.315 32.236 32.500 0.085 0.000 0.715 157 K HN 0.432 nan 8.250 nan 0.000 0.439 158 T N 0.697 115.323 114.554 0.119 0.000 2.746 158 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 158 T C 1.191 175.982 174.700 0.152 0.000 1.039 158 T CA 1.317 63.483 62.100 0.110 0.000 1.142 158 T CB -0.342 68.585 68.868 0.099 0.000 0.866 158 T HN 0.494 nan 8.240 nan 0.000 0.444 159 W N 1.758 123.060 121.300 0.003 0.000 2.358 159 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 159 W C 2.032 178.527 176.519 -0.041 0.000 1.208 159 W CA 1.106 58.446 57.345 -0.008 0.000 1.274 159 W CB -0.208 29.261 29.460 0.015 0.000 1.138 159 W HN 0.370 nan 8.180 nan 0.000 0.515 160 Q N 0.230 120.004 119.800 -0.043 0.000 2.050 160 Q HA -0.282 4.057 4.340 -0.001 0.000 0.202 160 Q C 2.372 178.110 176.000 -0.436 0.000 0.980 160 Q CA 2.165 57.864 55.803 -0.173 0.000 0.840 160 Q CB -0.538 28.329 28.738 0.216 0.000 0.898 160 Q HN 0.461 nan 8.270 nan 0.000 0.424 161 Q N -0.658 119.022 119.800 -0.199 0.000 2.084 161 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 161 Q C 1.796 177.606 176.000 -0.316 0.000 0.978 161 Q CA 1.397 57.079 55.803 -0.202 0.000 0.844 161 Q CB -0.225 28.472 28.738 -0.068 0.000 0.898 161 Q HN 0.404 nan 8.270 nan 0.000 0.426 162 Y N 1.813 121.855 120.300 -0.431 0.000 2.145 162 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 162 Y C 2.166 177.649 175.900 -0.695 0.000 1.145 162 Y CA 1.553 59.370 58.100 -0.470 0.000 1.148 162 Y CB 0.174 38.397 38.460 -0.396 0.000 0.981 162 Y HN 0.028 nan 8.280 nan 0.000 0.507 163 E N 0.062 119.669 120.200 -0.988 0.000 2.072 163 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 163 E C 2.399 178.355 176.600 -1.073 0.000 0.985 163 E CA 1.073 56.754 56.400 -1.198 0.000 0.801 163 E CB -0.708 27.878 29.700 -1.857 0.000 0.750 163 E HN 0.559 nan 8.360 nan 0.000 0.452 164 A N 1.504 123.583 122.820 -1.236 0.000 1.972 164 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 164 A C 2.283 179.636 177.584 -0.385 0.000 1.169 164 A CA 1.966 53.558 52.037 -0.742 0.000 0.635 164 A CB -0.421 18.278 19.000 -0.500 0.000 0.810 164 A HN 0.292 nan 8.150 nan 0.000 0.446 165 S N -1.701 113.747 115.700 -0.420 0.000 2.593 165 S HA 0.377 4.847 4.470 -0.001 0.000 0.217 165 S C 1.301 175.697 174.600 -0.339 0.000 0.966 165 S CA 0.962 58.975 58.200 -0.313 0.000 0.914 165 S CB -0.479 62.544 63.200 -0.294 0.000 0.776 165 S HN 1.922 nan 8.310 nan 0.000 0.523 166 G N 0.713 109.270 108.800 -0.405 0.000 2.198 166 G HA2 0.052 4.011 3.960 -0.001 0.000 0.260 166 G HA3 0.052 4.011 3.960 -0.001 0.000 0.260 166 G C 1.047 175.665 174.900 -0.470 0.000 1.025 166 G CA 0.286 45.179 45.100 -0.346 0.000 0.769 166 G HN 1.878 nan 8.290 nan 0.000 0.507 167 G N -1.161 107.134 108.800 -0.842 0.000 2.157 167 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.248 167 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.248 167 G C 0.955 175.466 174.900 -0.649 0.000 0.979 167 G CA 1.292 45.662 45.100 -1.216 0.000 0.650 167 G HN 0.922 nan 8.290 nan 0.000 0.529 168 K N -0.813 119.331 120.400 -0.427 0.000 2.418 168 K HA 0.253 4.573 4.320 -0.001 0.000 0.195 168 K C 1.220 177.722 176.600 -0.163 0.000 1.035 168 K CA -0.079 56.077 56.287 -0.218 0.000 1.003 168 K CB 0.236 32.642 32.500 -0.158 0.000 0.793 168 K HN 0.384 nan 8.250 nan 0.000 0.494 169 L N 2.764 123.857 121.223 -0.218 0.000 2.559 169 L HA -0.055 4.285 4.340 -0.001 0.000 0.274 169 L C -0.359 176.523 176.870 0.020 0.000 1.205 169 L CA 0.729 55.521 54.840 -0.080 0.000 0.907 169 L CB 0.137 42.169 42.059 -0.045 0.000 1.153 169 L HN -0.072 nan 8.230 nan 0.000 0.490 170 K N 5.838 126.251 120.400 0.021 0.000 2.237 170 K HA 0.522 4.841 4.320 -0.001 0.000 0.270 170 K C -0.831 175.806 176.600 0.062 0.000 1.015 170 K CA -0.347 55.967 56.287 0.045 0.000 0.949 170 K CB 0.797 33.313 32.500 0.026 0.000 0.976 170 K HN 0.559 nan 8.250 nan 0.000 0.472 171 L N 1.174 122.440 121.223 0.071 0.000 2.327 171 L HA 0.345 4.685 4.340 -0.001 0.000 0.258 171 L C -0.158 176.739 176.870 0.045 0.000 1.024 171 L CA -1.089 53.787 54.840 0.060 0.000 0.825 171 L CB 1.640 43.737 42.059 0.064 0.000 1.386 171 L HN 0.587 nan 8.230 nan 0.000 0.417 172 N N 1.155 119.876 118.700 0.035 0.000 2.500 172 N HA 0.225 4.964 4.740 -0.001 0.000 0.236 172 N C -1.350 174.176 175.510 0.027 0.000 1.022 172 N CA -0.233 52.834 53.050 0.029 0.000 0.935 172 N CB 1.223 39.723 38.487 0.022 0.000 1.147 172 N HN 0.282 nan 8.380 nan 0.000 0.512 173 V N 5.803 125.736 119.914 0.032 0.000 2.389 173 V HA 0.262 4.381 4.120 -0.001 0.000 0.264 173 V C -1.656 174.452 176.094 0.023 0.000 1.049 173 V CA -1.291 61.028 62.300 0.031 0.000 0.932 173 V CB 0.674 32.524 31.823 0.045 0.000 1.011 173 V HN 0.591 nan 8.190 nan 0.000 0.475 174 P HA 0.088 nan 4.420 nan 0.000 0.272 174 P C 0.862 178.169 177.300 0.012 0.000 1.248 174 P CA 0.009 63.116 63.100 0.011 0.000 0.799 174 P CB 0.629 32.333 31.700 0.006 0.000 0.997 175 A N 0.681 123.506 122.820 0.008 0.000 2.067 175 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 175 A C 0.813 178.401 177.584 0.007 0.000 1.158 175 A CA 1.312 53.354 52.037 0.008 0.000 0.661 175 A CB -0.830 18.173 19.000 0.005 0.000 0.801 175 A HN 0.776 nan 8.150 nan 0.000 0.452 176 N N -2.437 116.266 118.700 0.005 0.000 3.046 176 N HA 0.236 4.976 4.740 -0.001 0.000 0.243 176 N C -1.555 173.956 175.510 0.001 0.000 1.452 176 N CA -0.526 52.526 53.050 0.003 0.000 0.882 176 N CB 1.006 39.493 38.487 0.000 0.000 1.425 176 N HN -0.142 nan 8.380 nan 0.000 0.517 177 V N 1.519 121.432 119.914 -0.000 0.000 2.455 177 V HA 0.218 4.337 4.120 -0.001 0.000 0.273 177 V C 1.204 177.290 176.094 -0.012 0.000 1.045 177 V CA -0.481 61.816 62.300 -0.005 0.000 0.976 177 V CB 0.532 32.353 31.823 -0.002 0.000 0.993 177 V HN 0.815 nan 8.190 nan 0.000 0.475 178 S N 3.239 118.928 115.700 -0.019 0.000 2.589 178 S HA 0.036 4.506 4.470 -0.001 0.000 0.265 178 S C 1.564 176.146 174.600 -0.030 0.000 1.342 178 S CA 0.200 58.385 58.200 -0.025 0.000 1.005 178 S CB 1.074 64.254 63.200 -0.033 0.000 0.909 178 S HN 1.000 nan 8.310 nan 0.000 0.555 179 T N -1.229 113.306 114.554 -0.031 0.000 2.788 179 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 179 T C 1.522 176.195 174.700 -0.046 0.000 1.044 179 T CA 1.447 63.528 62.100 -0.033 0.000 1.139 179 T CB -0.657 68.193 68.868 -0.030 0.000 0.867 179 T HN 0.745 nan 8.240 nan 0.000 0.454 180 E N 1.625 121.789 120.200 -0.061 0.000 2.072 180 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 180 E C 2.395 178.935 176.600 -0.100 0.000 0.985 180 E CA 1.405 57.751 56.400 -0.090 0.000 0.801 180 E CB -0.534 29.099 29.700 -0.112 0.000 0.750 180 E HN 0.702 nan 8.360 nan 0.000 0.452 181 Q N -0.695 119.056 119.800 -0.082 0.000 2.084 181 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 181 Q C 2.136 178.108 176.000 -0.047 0.000 0.978 181 Q CA 1.942 57.703 55.803 -0.070 0.000 0.844 181 Q CB -0.248 28.462 28.738 -0.047 0.000 0.898 181 Q HN 0.299 nan 8.270 nan 0.000 0.426 182 M N 0.940 120.518 119.600 -0.036 0.000 2.159 182 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 182 M C 1.895 178.181 176.300 -0.023 0.000 1.063 182 M CA 1.686 56.972 55.300 -0.022 0.000 1.110 182 M CB -0.079 32.510 32.600 -0.018 0.000 1.374 182 M HN -0.027 nan 8.290 nan 0.000 0.411 183 K N -0.861 119.518 120.400 -0.036 0.000 2.026 183 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 183 K C 1.649 178.231 176.600 -0.029 0.000 1.048 183 K CA 1.745 58.011 56.287 -0.034 0.000 0.929 183 K CB -0.234 32.237 32.500 -0.048 0.000 0.713 183 K HN 0.267 nan 8.250 nan 0.000 0.439 184 V N 1.888 121.773 119.914 -0.047 0.000 2.287 184 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 184 V C 2.371 178.471 176.094 0.009 0.000 1.053 184 V CA 1.778 64.062 62.300 -0.027 0.000 1.027 184 V CB -0.378 31.412 31.823 -0.054 0.000 0.646 184 V HN 0.332 nan 8.190 nan 0.000 0.447 185 L N -0.388 120.837 121.223 0.003 0.000 2.017 185 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 185 L C 2.632 179.521 176.870 0.032 0.000 1.073 185 L CA 1.823 56.676 54.840 0.020 0.000 0.745 185 L CB -0.701 41.365 42.059 0.012 0.000 0.894 185 L HN 0.290 nan 8.230 nan 0.000 0.432 186 S N -0.420 115.290 115.700 0.017 0.000 2.368 186 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 186 S C 1.543 176.156 174.600 0.022 0.000 1.030 186 S CA 1.362 59.572 58.200 0.016 0.000 0.999 186 S CB -0.291 62.912 63.200 0.004 0.000 0.844 186 S HN 0.422 nan 8.310 nan 0.000 0.459 187 D N 1.607 122.020 120.400 0.022 0.000 2.117 187 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 187 D C 1.798 178.136 176.300 0.063 0.000 0.987 187 D CA 0.860 54.878 54.000 0.029 0.000 0.829 187 D CB -0.568 40.244 40.800 0.020 0.000 0.961 187 D HN 0.209 nan 8.370 nan 0.000 0.460 188 N N 0.591 119.347 118.700 0.094 0.000 2.120 188 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 188 N C 1.672 177.305 175.510 0.205 0.000 1.024 188 N CA 0.799 53.967 53.050 0.197 0.000 0.852 188 N CB -0.273 38.323 38.487 0.180 0.000 1.003 188 N HN 0.167 nan 8.380 nan 0.000 0.424 189 E N 1.269 121.533 120.200 0.106 0.000 2.106 189 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 189 E C 1.731 178.323 176.600 -0.014 0.000 0.984 189 E CA 1.175 57.601 56.400 0.045 0.000 0.806 189 E CB -0.113 29.608 29.700 0.036 0.000 0.750 189 E HN 0.133 nan 8.360 nan 0.000 0.458 190 K N 0.022 120.422 120.400 0.000 0.000 2.057 190 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 190 K C 2.028 178.598 176.600 -0.050 0.000 1.050 190 K CA 1.222 57.495 56.287 -0.023 0.000 0.935 190 K CB -0.764 31.731 32.500 -0.009 0.000 0.715 190 K HN 0.253 nan 8.250 nan 0.000 0.439 191 L N 0.871 122.080 121.223 -0.022 0.000 2.017 191 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 191 L C 2.306 179.040 176.870 -0.227 0.000 1.073 191 L CA 2.134 56.947 54.840 -0.046 0.000 0.745 191 L CB -0.707 41.403 42.059 0.084 0.000 0.894 191 L HN 0.478 nan 8.230 nan 0.000 0.432 192 M N -0.881 118.472 119.600 -0.411 0.000 2.080 192 M HA -0.255 4.225 4.480 -0.001 0.000 0.260 192 M C 1.978 178.034 176.300 -0.406 0.000 1.068 192 M CA 2.467 57.242 55.300 -0.874 0.000 1.109 192 M CB -0.422 31.690 32.600 -0.814 0.000 1.342 192 M HN 0.392 nan 8.290 nan 0.000 0.405 193 D N 0.406 120.672 120.400 -0.223 0.000 2.117 193 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 193 D C 1.411 177.643 176.300 -0.113 0.000 0.987 193 D CA 1.590 55.513 54.000 -0.128 0.000 0.829 193 D CB -0.295 40.459 40.800 -0.078 0.000 0.961 193 D HN 0.417 nan 8.370 nan 0.000 0.460 194 D N -0.343 119.985 120.400 -0.120 0.000 2.178 194 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 194 D C 1.999 178.237 176.300 -0.104 0.000 0.980 194 D CA 0.390 54.334 54.000 -0.093 0.000 0.842 194 D CB -0.164 40.586 40.800 -0.082 0.000 0.948 194 D HN 0.334 nan 8.370 nan 0.000 0.472 195 L N -0.693 120.431 121.223 -0.166 0.000 2.478 195 L HA 0.089 4.429 4.340 -0.001 0.000 0.223 195 L C 1.705 178.562 176.870 -0.023 0.000 1.140 195 L CA 0.661 55.414 54.840 -0.145 0.000 0.842 195 L CB -0.033 41.812 42.059 -0.358 0.000 0.953 195 L HN 0.174 nan 8.230 nan 0.000 0.452 196 G N -0.473 108.303 108.800 -0.040 0.000 2.176 196 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.232 196 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.232 196 G C 0.225 175.128 174.900 0.005 0.000 0.986 196 G CA -0.096 45.000 45.100 -0.007 0.000 0.643 196 G HN 0.485 nan 8.290 nan 0.000 0.522 197 A N -0.113 122.711 122.820 0.006 0.000 2.310 197 A HA 0.757 5.076 4.320 -0.001 0.000 0.304 197 A C 0.467 178.037 177.584 -0.023 0.000 1.231 197 A CA 0.091 52.134 52.037 0.011 0.000 0.799 197 A CB 0.508 19.537 19.000 0.049 0.000 1.162 197 A HN 0.290 nan 8.150 nan 0.000 0.486 198 N N 0.903 119.596 118.700 -0.012 0.000 2.412 198 N HA 0.087 4.826 4.740 -0.001 0.000 0.184 198 N C -0.105 175.418 175.510 0.021 0.000 1.101 198 N CA 0.132 53.176 53.050 -0.010 0.000 0.881 198 N CB 0.568 39.053 38.487 -0.004 0.000 0.969 198 N HN 0.445 nan 8.380 nan 0.000 0.459 199 V N 1.559 121.494 119.914 0.036 0.000 2.509 199 V HA 0.188 4.308 4.120 -0.001 0.000 0.284 199 V C 0.522 176.672 176.094 0.093 0.000 1.047 199 V CA -0.508 61.830 62.300 0.063 0.000 0.952 199 V CB 1.406 33.267 31.823 0.063 0.000 0.988 199 V HN 0.184 nan 8.190 nan 0.000 0.469 200 T N 3.728 118.357 114.554 0.125 0.000 2.895 200 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 200 T C -2.709 172.103 174.700 0.188 0.000 1.014 200 T CA -2.187 60.017 62.100 0.174 0.000 1.037 200 T CB 1.987 70.979 68.868 0.208 0.000 1.006 200 T HN 0.513 nan 8.240 nan 0.000 0.468 201 P HA 0.458 nan 4.420 nan 0.000 0.282 201 P C -1.236 176.133 177.300 0.116 0.000 1.249 201 P CA -0.586 62.629 63.100 0.192 0.000 0.806 201 P CB 0.942 32.750 31.700 0.180 0.000 0.984 202 A N 4.365 127.300 122.820 0.192 0.000 2.285 202 A HA 0.587 4.907 4.320 -0.001 0.000 0.310 202 A C -0.089 177.591 177.584 0.161 0.000 1.266 202 A CA -0.789 51.332 52.037 0.139 0.000 0.832 202 A CB -0.071 19.089 19.000 0.266 0.000 1.163 202 A HN 0.448 nan 8.150 nan 0.000 0.499 203 I N 2.292 122.761 120.570 -0.168 0.000 2.359 203 I HA 0.410 4.580 4.170 -0.001 0.000 0.294 203 I C -1.100 174.849 176.117 -0.280 0.000 0.987 203 I CA -0.500 60.724 61.300 -0.128 0.000 1.225 203 I CB 1.198 39.011 38.000 -0.311 0.000 1.366 203 I HN 0.600 nan 8.210 nan 0.000 0.466 204 Y N 6.049 126.549 120.300 0.333 0.000 2.391 204 Y HA 0.589 5.139 4.550 -0.001 0.000 0.341 204 Y C -0.411 175.821 175.900 0.554 0.000 0.965 204 Y CA -0.799 57.527 58.100 0.377 0.000 1.067 204 Y CB 1.636 40.335 38.460 0.398 0.000 1.199 204 Y HN 0.487 nan 8.280 nan 0.000 0.450 205 Y N -0.548 119.980 120.300 0.381 0.000 2.689 205 Y HA 0.790 5.340 4.550 -0.001 0.000 0.333 205 Y C -1.460 174.428 175.900 -0.020 0.000 1.190 205 Y CA -1.882 56.374 58.100 0.261 0.000 1.063 205 Y CB 1.461 39.980 38.460 0.099 0.000 1.294 205 Y HN 0.312 nan 8.280 nan 0.000 0.466 206 M N 2.830 122.360 119.600 -0.117 0.000 2.404 206 M HA 0.671 5.150 4.480 -0.001 0.000 0.338 206 M C -0.769 175.478 176.300 -0.088 0.000 1.150 206 M CA -0.490 54.606 55.300 -0.340 0.000 1.016 206 M CB 1.819 34.073 32.600 -0.576 0.000 1.672 206 M HN 0.981 nan 8.290 nan 0.000 0.448 207 S N 1.386 117.008 115.700 -0.131 0.000 2.615 207 S HA 0.488 4.958 4.470 -0.001 0.000 0.268 207 S C -1.305 173.259 174.600 -0.060 0.000 1.146 207 S CA -1.005 57.176 58.200 -0.032 0.000 0.818 207 S CB 1.589 64.840 63.200 0.084 0.000 1.111 207 S HN 0.664 nan 8.310 nan 0.000 0.465 208 K N 1.787 122.173 120.400 -0.024 0.000 3.939 208 K HA -0.114 4.205 4.320 -0.001 0.000 0.281 208 K C -0.557 176.029 176.600 -0.023 0.000 0.981 208 K CA 1.256 57.536 56.287 -0.012 0.000 0.833 208 K CB -1.979 30.521 32.500 0.000 0.000 1.501 208 K HN 0.958 nan 8.250 nan 0.000 0.445 209 E N -0.302 119.878 120.200 -0.034 0.000 2.340 209 E HA -0.264 4.086 4.350 -0.001 0.000 0.240 209 E C -0.303 176.252 176.600 -0.074 0.000 1.154 209 E CA 1.097 57.471 56.400 -0.045 0.000 0.717 209 E CB -2.112 27.568 29.700 -0.032 0.000 1.250 209 E HN 0.800 nan 8.360 nan 0.000 0.386 210 N N -1.080 117.553 118.700 -0.112 0.000 2.758 210 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 210 N C -0.674 174.720 175.510 -0.193 0.000 1.076 210 N CA 0.967 53.903 53.050 -0.190 0.000 0.696 210 N CB -0.680 37.700 38.487 -0.178 0.000 0.979 210 N HN 0.200 nan 8.380 nan 0.000 0.550 211 T N 1.250 115.713 114.554 -0.152 0.000 2.832 211 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 211 T C 0.324 174.901 174.700 -0.206 0.000 0.968 211 T CA -0.515 61.510 62.100 -0.125 0.000 1.107 211 T CB 1.401 70.227 68.868 -0.070 0.000 0.916 211 T HN 0.175 nan 8.240 nan 0.000 0.517 212 L N 5.182 126.306 121.223 -0.164 0.000 2.433 212 L HA 0.224 4.563 4.340 -0.001 0.000 0.275 212 L C 0.034 176.808 176.870 -0.161 0.000 1.128 212 L CA 0.357 55.111 54.840 -0.145 0.000 0.875 212 L CB 0.086 42.151 42.059 0.009 0.000 1.171 212 L HN 0.489 nan 8.230 nan 0.000 0.463 213 Q N 4.495 124.071 119.800 -0.375 0.000 2.215 213 Q HA 0.423 4.762 4.340 -0.001 0.000 0.256 213 Q C -0.973 174.756 176.000 -0.451 0.000 0.972 213 Q CA -0.416 55.051 55.803 -0.559 0.000 0.889 213 Q CB 1.998 30.018 28.738 -1.196 0.000 1.281 213 Q HN 0.718 nan 8.270 nan 0.000 0.456 214 Q N -0.185 119.422 119.800 -0.321 0.000 2.397 214 Q HA 0.746 5.085 4.340 -0.001 0.000 0.275 214 Q C -1.918 173.975 176.000 -0.179 0.000 1.090 214 Q CA -0.645 54.944 55.803 -0.357 0.000 0.809 214 Q CB 2.243 30.824 28.738 -0.263 0.000 1.362 214 Q HN 0.698 nan 8.270 nan 0.000 0.431 215 A N 2.491 125.174 122.820 -0.228 0.000 2.427 215 A HA 0.658 4.977 4.320 -0.001 0.000 0.298 215 A C -1.567 175.907 177.584 -0.184 0.000 1.036 215 A CA -0.464 51.493 52.037 -0.133 0.000 0.701 215 A CB 1.741 20.684 19.000 -0.095 0.000 1.250 215 A HN 0.412 nan 8.150 nan 0.000 0.412 216 V N 2.088 121.933 119.914 -0.115 0.000 2.487 216 V HA 0.852 4.972 4.120 -0.001 0.000 0.298 216 V C 0.827 176.905 176.094 -0.027 0.000 1.028 216 V CA 0.630 62.890 62.300 -0.066 0.000 0.860 216 V CB 0.692 32.496 31.823 -0.032 0.000 0.991 216 V HN 2.432 nan 8.190 nan 0.000 0.427 217 G N 3.744 112.556 108.800 0.020 0.000 2.545 217 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.216 217 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.216 217 G C -0.973 173.903 174.900 -0.041 0.000 1.314 217 G CA -0.200 44.956 45.100 0.095 0.000 0.906 217 G HN 1.121 nan 8.290 nan 0.000 0.563 218 L N 2.545 123.627 121.223 -0.236 0.000 2.278 218 L HA 0.645 4.984 4.340 -0.001 0.000 0.287 218 L C -1.637 175.119 176.870 -0.190 0.000 1.072 218 L CA -1.545 53.117 54.840 -0.297 0.000 0.819 218 L CB 0.473 42.107 42.059 -0.708 0.000 1.176 218 L HN 0.467 nan 8.230 nan 0.000 0.435 219 P HA 0.197 nan 4.420 nan 0.000 0.271 219 P C -1.242 176.023 177.300 -0.058 0.000 1.218 219 P CA -0.350 62.697 63.100 -0.088 0.000 0.780 219 P CB 0.441 32.089 31.700 -0.086 0.000 0.901 220 D N 0.717 121.084 120.400 -0.055 0.000 2.447 220 D HA 0.033 4.672 4.640 -0.001 0.000 0.265 220 D C 1.123 177.411 176.300 -0.019 0.000 1.250 220 D CA -0.292 53.686 54.000 -0.036 0.000 1.046 220 D CB 0.123 40.904 40.800 -0.032 0.000 1.095 220 D HN 0.155 nan 8.370 nan 0.000 0.555 221 Q N -0.313 119.486 119.800 -0.003 0.000 2.096 221 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 221 Q C 1.920 177.920 176.000 -0.000 0.000 0.982 221 Q CA 2.296 58.109 55.803 0.015 0.000 0.850 221 Q CB -0.224 28.530 28.738 0.027 0.000 0.901 221 Q HN 0.613 nan 8.270 nan 0.000 0.422 222 K N -1.345 119.048 120.400 -0.012 0.000 2.025 222 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 222 K C 1.927 178.493 176.600 -0.057 0.000 1.049 222 K CA 1.748 58.022 56.287 -0.022 0.000 0.933 222 K CB -0.235 32.256 32.500 -0.015 0.000 0.714 222 K HN 0.236 nan 8.250 nan 0.000 0.438 223 T N 2.089 116.604 114.554 -0.064 0.000 2.746 223 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 223 T C 1.688 176.278 174.700 -0.183 0.000 1.039 223 T CA 1.294 63.333 62.100 -0.102 0.000 1.142 223 T CB -0.228 68.594 68.868 -0.077 0.000 0.866 223 T HN 0.182 nan 8.240 nan 0.000 0.444 224 L N 1.854 122.992 121.223 -0.142 0.000 2.012 224 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 224 L C 1.895 178.534 176.870 -0.385 0.000 1.073 224 L CA 1.817 56.540 54.840 -0.195 0.000 0.748 224 L CB -0.916 41.096 42.059 -0.079 0.000 0.891 224 L HN 0.272 nan 8.230 nan 0.000 0.431 225 N N -0.623 117.929 118.700 -0.246 0.000 2.149 225 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 225 N C 1.925 177.267 175.510 -0.280 0.000 1.019 225 N CA 1.571 54.488 53.050 -0.221 0.000 0.857 225 N CB -0.180 38.300 38.487 -0.011 0.000 0.997 225 N HN 0.406 nan 8.380 nan 0.000 0.426 226 I N 0.988 121.407 120.570 -0.252 0.000 2.286 226 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 226 I C 2.026 177.857 176.117 -0.477 0.000 1.104 226 I CA 0.870 62.021 61.300 -0.248 0.000 1.397 226 I CB -0.152 37.764 38.000 -0.140 0.000 1.072 226 I HN 0.118 nan 8.210 nan 0.000 0.417 227 I N 0.368 120.502 120.570 -0.727 0.000 2.208 227 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 227 I C 2.202 177.953 176.117 -0.610 0.000 1.097 227 I CA 1.227 61.902 61.300 -1.042 0.000 1.363 227 I CB -0.212 37.346 38.000 -0.736 0.000 1.051 227 I HN 0.242 nan 8.210 nan 0.000 0.413 228 M N 0.227 119.429 119.600 -0.663 0.000 2.659 228 M HA 0.101 4.580 4.480 -0.001 0.000 0.243 228 M C 1.565 177.590 176.300 -0.459 0.000 1.111 228 M CA 0.803 55.623 55.300 -0.800 0.000 1.070 228 M CB -1.217 30.216 32.600 -1.945 0.000 1.525 228 M HN 0.474 nan 8.290 nan 0.000 0.517 229 G N 1.723 110.346 108.800 -0.295 0.000 2.153 229 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.252 229 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.252 229 G C 0.145 175.018 174.900 -0.045 0.000 0.994 229 G CA 0.695 45.724 45.100 -0.118 0.000 0.698 229 G HN 0.525 nan 8.290 nan 0.000 0.521 230 N N 0.000 118.668 118.700 -0.054 0.000 1.763 230 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 230 N CA 0.000 53.098 53.050 0.080 0.000 0.885 230 N CB 0.000 38.630 38.487 0.239 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667