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 1o8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 T N -2.184 112.379 114.554 0.016 0.000 3.084 2 T HA 0.323 4.688 4.350 0.025 0.000 0.270 2 T C -0.029 174.600 174.700 -0.118 0.000 1.008 2 T CA 0.762 62.852 62.100 -0.017 0.000 0.900 2 T CB -0.261 68.608 68.868 0.001 0.000 1.084 2 T HN 0.671 nan 8.240 nan 0.000 0.538 3 D N 3.035 123.371 120.400 -0.107 0.000 2.401 3 D HA 0.149 4.804 4.640 0.025 0.000 0.254 3 D C 1.387 177.449 176.300 -0.397 0.000 1.192 3 D CA 0.503 54.403 54.000 -0.166 0.000 0.885 3 D CB 1.275 42.047 40.800 -0.047 0.000 1.147 3 D HN 0.340 nan 8.370 nan 0.000 0.478 4 T N 0.628 114.818 114.554 -0.607 0.000 3.069 4 T HA 0.315 4.679 4.350 0.025 0.000 0.252 4 T C 1.510 175.982 174.700 -0.380 0.000 1.053 4 T CA 0.210 61.610 62.100 -1.167 0.000 0.964 4 T CB 0.079 68.037 68.868 -1.516 0.000 1.005 4 T HN 0.624 nan 8.240 nan 0.000 0.532 5 G N -0.008 108.693 108.800 -0.165 0.000 2.162 5 G HA2 0.080 4.055 3.960 0.025 0.000 0.260 5 G HA3 0.080 4.055 3.960 0.025 0.000 0.260 5 G C 0.400 175.189 174.900 -0.185 0.000 0.976 5 G CA -0.132 44.968 45.100 -0.000 0.000 0.655 5 G HN 1.236 nan 8.290 nan 0.000 0.533 6 G N -2.465 105.996 108.800 -0.565 0.000 2.782 6 G HA2 0.562 4.537 3.960 0.025 0.000 0.304 6 G HA3 0.562 4.537 3.960 0.025 0.000 0.304 6 G C 0.310 174.437 174.900 -1.289 0.000 1.315 6 G CA 0.108 44.552 45.100 -1.094 0.000 0.791 6 G HN 0.081 nan 8.290 nan 0.000 0.519 7 Y N 0.519 120.398 120.300 -0.701 0.000 2.315 7 Y HA 0.196 4.761 4.550 0.024 0.000 0.288 7 Y C 2.271 178.069 175.900 -0.171 0.000 1.154 7 Y CA 0.996 58.945 58.100 -0.252 0.000 1.229 7 Y CB -0.363 38.101 38.460 0.007 0.000 0.980 7 Y HN 0.506 nan 8.280 nan 0.000 0.540 8 A N 0.290 123.069 122.820 -0.069 0.000 2.371 8 A HA 0.665 5.000 4.320 0.025 0.000 0.257 8 A C -0.036 177.457 177.584 -0.151 0.000 1.089 8 A CA 0.089 52.088 52.037 -0.064 0.000 0.794 8 A CB -0.022 18.950 19.000 -0.046 0.000 1.029 8 A HN 0.277 nan 8.150 nan 0.000 0.488 9 A N 1.796 124.573 122.820 -0.072 0.000 2.605 9 A HA 0.674 5.009 4.320 0.025 0.000 0.293 9 A C -0.274 177.296 177.584 -0.023 0.000 1.216 9 A CA 0.073 52.062 52.037 -0.080 0.000 0.742 9 A CB 0.814 19.799 19.000 -0.024 0.000 1.170 9 A HN 1.416 nan 8.150 nan 0.000 0.443 10 T N 0.314 114.853 114.554 -0.026 0.000 2.942 10 T HA 0.564 4.929 4.350 0.025 0.000 0.327 10 T C 0.080 174.858 174.700 0.130 0.000 1.360 10 T CA 0.540 62.680 62.100 0.067 0.000 1.055 10 T CB 1.454 70.391 68.868 0.114 0.000 1.261 10 T HN 1.369 nan 8.240 nan 0.000 0.485 11 A N 1.946 124.851 122.820 0.142 0.000 2.430 11 A HA 0.696 5.031 4.320 0.025 0.000 0.243 11 A C 1.540 179.229 177.584 0.174 0.000 1.254 11 A CA 1.032 53.173 52.037 0.175 0.000 0.914 11 A CB -0.969 18.106 19.000 0.124 0.000 0.998 11 A HN 2.006 nan 8.150 nan 0.000 0.515 12 G N 0.016 108.920 108.800 0.172 0.000 2.591 12 G HA2 -0.207 3.768 3.960 0.025 0.000 0.298 12 G HA3 -0.207 3.768 3.960 0.025 0.000 0.298 12 G C 1.267 176.246 174.900 0.133 0.000 1.195 12 G CA 0.323 45.513 45.100 0.149 0.000 0.989 12 G HN 1.325 nan 8.290 nan 0.000 0.551 13 G N 0.164 109.031 108.800 0.112 0.000 2.777 13 G HA2 0.110 4.085 3.960 0.025 0.000 0.211 13 G HA3 0.110 4.085 3.960 0.025 0.000 0.211 13 G C 0.849 175.812 174.900 0.103 0.000 1.149 13 G CA 0.862 46.032 45.100 0.117 0.000 0.785 13 G HN 0.718 nan 8.290 nan 0.000 0.536 14 N N 1.184 119.940 118.700 0.094 0.000 3.103 14 N HA 0.184 4.939 4.740 0.025 0.000 0.305 14 N C -0.195 175.364 175.510 0.082 0.000 1.232 14 N CA 0.011 53.109 53.050 0.081 0.000 1.190 14 N CB 0.199 38.733 38.487 0.077 0.000 1.461 14 N HN 0.169 nan 8.380 nan 0.000 0.538 15 V N -1.724 118.240 119.914 0.083 0.000 3.105 15 V HA 0.519 4.654 4.120 0.025 0.000 0.311 15 V C 0.473 176.608 176.094 0.068 0.000 1.287 15 V CA -0.919 61.427 62.300 0.077 0.000 1.066 15 V CB 1.025 32.899 31.823 0.085 0.000 1.105 15 V HN 0.031 nan 8.190 nan 0.000 0.462 16 T N 1.455 116.045 114.554 0.060 0.000 2.916 16 T HA 0.495 4.860 4.350 0.025 0.000 0.303 16 T C 1.169 175.905 174.700 0.059 0.000 1.025 16 T CA 1.205 63.335 62.100 0.050 0.000 1.142 16 T CB 0.385 69.279 68.868 0.042 0.000 0.947 16 T HN 2.238 nan 8.240 nan 0.000 0.544 17 G N 1.554 110.382 108.800 0.046 0.000 2.179 17 G HA2 -0.096 3.879 3.960 0.025 0.000 0.260 17 G HA3 -0.096 3.879 3.960 0.025 0.000 0.260 17 G C 0.314 175.252 174.900 0.063 0.000 0.977 17 G CA -0.062 45.066 45.100 0.047 0.000 0.641 17 G HN 1.181 nan 8.290 nan 0.000 0.533 18 A N -0.626 122.238 122.820 0.074 0.000 2.425 18 A HA 0.662 4.997 4.320 0.025 0.000 0.242 18 A C 0.403 178.011 177.584 0.040 0.000 1.077 18 A CA 0.615 52.714 52.037 0.102 0.000 0.781 18 A CB 0.991 20.049 19.000 0.098 0.000 1.020 18 A HN 1.192 nan 8.150 nan 0.000 0.494 19 V N 1.809 121.763 119.914 0.066 0.000 2.448 19 V HA 0.384 4.519 4.120 0.025 0.000 0.295 19 V C 0.106 176.228 176.094 0.046 0.000 1.025 19 V CA -0.438 61.850 62.300 -0.020 0.000 0.859 19 V CB 1.825 33.534 31.823 -0.190 0.000 0.988 19 V HN 0.885 nan 8.190 nan 0.000 0.431 20 S N 5.380 121.090 115.700 0.016 0.000 2.480 20 S HA 0.618 5.102 4.470 0.025 0.000 0.286 20 S C -0.353 174.261 174.600 0.022 0.000 1.180 20 S CA -0.797 57.417 58.200 0.023 0.000 1.075 20 S CB 0.795 64.002 63.200 0.011 0.000 0.996 20 S HN 0.553 nan 8.310 nan 0.000 0.487 21 K N 1.790 122.208 120.400 0.030 0.000 2.426 21 K HA 0.520 4.855 4.320 0.025 0.000 0.251 21 K C -0.843 175.771 176.600 0.023 0.000 0.941 21 K CA -0.660 55.644 56.287 0.028 0.000 0.808 21 K CB 2.117 34.643 32.500 0.043 0.000 1.265 21 K HN 0.440 nan 8.250 nan 0.000 0.432 22 T N 1.067 115.630 114.554 0.016 0.000 2.779 22 T HA 0.529 4.893 4.350 0.025 0.000 0.280 22 T C -0.663 174.046 174.700 0.016 0.000 0.987 22 T CA -0.570 61.537 62.100 0.011 0.000 0.966 22 T CB 1.232 70.096 68.868 -0.008 0.000 0.933 22 T HN 0.561 nan 8.240 nan 0.000 0.442 23 A N 2.333 125.178 122.820 0.041 0.000 2.271 23 A HA 0.568 4.903 4.320 0.025 0.000 0.317 23 A C 1.268 178.853 177.584 0.001 0.000 1.245 23 A CA -0.668 51.410 52.037 0.068 0.000 0.857 23 A CB 0.448 19.550 19.000 0.169 0.000 1.175 23 A HN 0.880 nan 8.150 nan 0.000 0.512 24 T N -1.015 113.519 114.554 -0.032 0.000 3.081 24 T HA 0.323 4.687 4.350 0.025 0.000 0.250 24 T C 0.675 175.323 174.700 -0.088 0.000 1.100 24 T CA 0.766 62.797 62.100 -0.115 0.000 1.038 24 T CB -0.519 68.305 68.868 -0.073 0.000 0.962 24 T HN 1.463 nan 8.240 nan 0.000 0.516 25 S N -0.723 115.015 115.700 0.064 0.000 2.672 25 S HA 0.477 4.962 4.470 0.025 0.000 0.271 25 S C 0.737 175.435 174.600 0.164 0.000 1.171 25 S CA -0.673 57.625 58.200 0.163 0.000 0.817 25 S CB 1.067 64.289 63.200 0.037 0.000 1.150 25 S HN 0.050 nan 8.310 nan 0.000 0.478 26 M N 0.368 119.924 119.600 -0.074 0.000 2.117 26 M HA -0.120 4.374 4.480 0.025 0.000 0.262 26 M C 2.075 178.173 176.300 -0.338 0.000 1.065 26 M CA 2.225 57.182 55.300 -0.572 0.000 1.114 26 M CB -0.473 31.465 32.600 -1.103 0.000 1.361 26 M HN 0.893 nan 8.290 nan 0.000 0.408 27 Q N 0.732 120.412 119.800 -0.200 0.000 2.167 27 Q HA -0.176 4.179 4.340 0.025 0.000 0.202 27 Q C 1.240 177.190 176.000 -0.082 0.000 0.970 27 Q CA 2.009 57.733 55.803 -0.132 0.000 0.855 27 Q CB -0.307 28.377 28.738 -0.089 0.000 0.911 27 Q HN 0.524 nan 8.270 nan 0.000 0.438 28 D N -0.498 119.874 120.400 -0.047 0.000 2.117 28 D HA -0.116 4.539 4.640 0.025 0.000 0.197 28 D C 1.707 177.998 176.300 -0.015 0.000 0.987 28 D CA 1.154 55.146 54.000 -0.014 0.000 0.829 28 D CB -0.095 40.715 40.800 0.016 0.000 0.961 28 D HN 0.357 nan 8.370 nan 0.000 0.460 29 I N 0.114 120.669 120.570 -0.025 0.000 2.179 29 I HA -0.226 3.959 4.170 0.025 0.000 0.242 29 I C 2.339 178.412 176.117 -0.073 0.000 1.088 29 I CA 0.566 61.842 61.300 -0.040 0.000 1.357 29 I CB -0.300 37.664 38.000 -0.060 0.000 1.051 29 I HN -0.095 nan 8.210 nan 0.000 0.409 30 V N 1.339 121.190 119.914 -0.105 0.000 2.287 30 V HA -0.334 3.800 4.120 0.025 0.000 0.248 30 V C 2.008 178.074 176.094 -0.047 0.000 1.053 30 V CA 2.516 64.764 62.300 -0.087 0.000 1.027 30 V CB -1.106 30.655 31.823 -0.103 0.000 0.646 30 V HN 0.488 nan 8.190 nan 0.000 0.447 31 N N -0.155 118.523 118.700 -0.038 0.000 2.120 31 N HA -0.105 4.649 4.740 0.025 0.000 0.188 31 N C 1.866 177.377 175.510 0.002 0.000 1.024 31 N CA 1.353 54.394 53.050 -0.014 0.000 0.852 31 N CB -0.213 38.267 38.487 -0.012 0.000 1.003 31 N HN 0.406 nan 8.380 nan 0.000 0.424 32 I N 1.129 121.698 120.570 -0.002 0.000 2.226 32 I HA -0.254 3.931 4.170 0.025 0.000 0.245 32 I C 1.985 178.107 176.117 0.009 0.000 1.100 32 I CA 1.131 62.440 61.300 0.015 0.000 1.374 32 I CB -0.170 37.837 38.000 0.010 0.000 1.057 32 I HN 0.150 nan 8.210 nan 0.000 0.413 33 I N 0.124 120.675 120.570 -0.032 0.000 2.315 33 I HA -0.284 3.900 4.170 0.025 0.000 0.248 33 I C 2.117 178.258 176.117 0.040 0.000 1.117 33 I CA 1.201 62.471 61.300 -0.049 0.000 1.404 33 I CB -0.484 37.454 38.000 -0.104 0.000 1.071 33 I HN 0.249 nan 8.210 nan 0.000 0.419 34 D N 1.114 121.531 120.400 0.028 0.000 2.097 34 D HA -0.152 4.503 4.640 0.025 0.000 0.195 34 D C 2.248 178.575 176.300 0.044 0.000 0.989 34 D CA 1.680 55.703 54.000 0.038 0.000 0.827 34 D CB 0.053 40.866 40.800 0.022 0.000 0.966 34 D HN 0.337 nan 8.370 nan 0.000 0.456 35 A N 0.823 123.672 122.820 0.049 0.000 1.969 35 A HA 0.014 4.349 4.320 0.025 0.000 0.218 35 A C 2.194 179.826 177.584 0.079 0.000 1.169 35 A CA 1.688 53.766 52.037 0.068 0.000 0.635 35 A CB -0.402 18.647 19.000 0.081 0.000 0.810 35 A HN 0.223 nan 8.150 nan 0.000 0.445 36 A N -0.528 122.334 122.820 0.069 0.000 2.209 36 A HA -0.016 4.318 4.320 0.025 0.000 0.212 36 A C 2.028 179.499 177.584 -0.188 0.000 1.158 36 A CA 0.878 52.877 52.037 -0.063 0.000 0.742 36 A CB -0.359 18.683 19.000 0.070 0.000 0.790 36 A HN 0.551 nan 8.150 nan 0.000 0.472 37 R N -0.959 119.519 120.500 -0.036 0.000 2.254 37 R HA 0.256 4.611 4.340 0.025 0.000 0.195 37 R C -0.351 175.899 176.300 -0.083 0.000 0.957 37 R CA 0.035 56.092 56.100 -0.071 0.000 1.024 37 R CB -0.032 30.270 30.300 0.003 0.000 0.952 37 R HN 0.402 nan 8.270 nan 0.000 0.484 38 L N 2.127 123.326 121.223 -0.039 0.000 2.325 38 L HA 0.207 4.561 4.340 0.025 0.000 0.279 38 L C 0.038 176.930 176.870 0.035 0.000 1.054 38 L CA -1.047 53.794 54.840 0.002 0.000 0.804 38 L CB 0.931 43.008 42.059 0.030 0.000 1.200 38 L HN 0.044 nan 8.230 nan 0.000 0.436 39 D N 1.922 122.344 120.400 0.036 0.000 2.414 39 D HA 0.181 4.836 4.640 0.025 0.000 0.259 39 D C 1.096 177.445 176.300 0.081 0.000 1.269 39 D CA -0.130 53.912 54.000 0.070 0.000 1.028 39 D CB 0.671 41.497 40.800 0.042 0.000 1.093 39 D HN 0.510 nan 8.370 nan 0.000 0.545 40 A N -0.367 122.500 122.820 0.078 0.000 2.076 40 A HA -0.202 4.133 4.320 0.025 0.000 0.220 40 A C 1.442 179.052 177.584 0.043 0.000 1.160 40 A CA 1.195 53.269 52.037 0.061 0.000 0.653 40 A CB -0.714 18.314 19.000 0.047 0.000 0.801 40 A HN 0.542 nan 8.150 nan 0.000 0.455 41 N N -1.001 117.721 118.700 0.037 0.000 2.268 41 N HA 0.203 4.958 4.740 0.025 0.000 0.204 41 N C 1.055 176.580 175.510 0.025 0.000 1.124 41 N CA 0.873 53.940 53.050 0.027 0.000 0.838 41 N CB 0.513 39.013 38.487 0.021 0.000 0.994 41 N HN 0.592 nan 8.380 nan 0.000 0.489 42 G N 0.905 109.724 108.800 0.031 0.000 2.162 42 G HA2 -0.317 3.658 3.960 0.025 0.000 0.260 42 G HA3 -0.317 3.658 3.960 0.025 0.000 0.260 42 G C 0.046 174.957 174.900 0.019 0.000 0.976 42 G CA 0.290 45.406 45.100 0.027 0.000 0.655 42 G HN 0.335 nan 8.290 nan 0.000 0.533 43 K N 0.380 120.790 120.400 0.016 0.000 2.110 43 K HA 0.511 4.846 4.320 0.025 0.000 0.263 43 K C 0.514 177.113 176.600 -0.001 0.000 0.975 43 K CA -0.672 55.620 56.287 0.007 0.000 0.895 43 K CB 1.255 33.758 32.500 0.006 0.000 1.060 43 K HN 0.116 nan 8.250 nan 0.000 0.448 44 K N 1.252 121.647 120.400 -0.008 0.000 2.326 44 K HA 0.190 4.525 4.320 0.025 0.000 0.275 44 K C -0.627 175.951 176.600 -0.036 0.000 1.018 44 K CA -0.354 55.919 56.287 -0.023 0.000 0.962 44 K CB 0.940 33.428 32.500 -0.020 0.000 0.953 44 K HN 0.213 nan 8.250 nan 0.000 0.475 45 V N 3.457 123.332 119.914 -0.065 0.000 2.417 45 V HA 0.129 4.264 4.120 0.025 0.000 0.291 45 V C -0.165 175.861 176.094 -0.114 0.000 1.024 45 V CA -1.027 61.223 62.300 -0.083 0.000 0.861 45 V CB 1.394 33.157 31.823 -0.101 0.000 0.985 45 V HN 0.608 nan 8.190 nan 0.000 0.436 46 K N 3.454 123.799 120.400 -0.092 0.000 2.472 46 K HA 0.380 4.715 4.320 0.025 0.000 0.280 46 K C 1.148 177.652 176.600 -0.159 0.000 1.028 46 K CA 1.279 57.507 56.287 -0.099 0.000 1.045 46 K CB -0.030 32.431 32.500 -0.065 0.000 0.902 46 K HN 1.151 nan 8.250 nan 0.000 0.478 47 G N 2.074 110.756 108.800 -0.198 0.000 2.179 47 G HA2 -0.097 3.878 3.960 0.025 0.000 0.260 47 G HA3 -0.097 3.878 3.960 0.025 0.000 0.260 47 G C 0.651 175.141 174.900 -0.683 0.000 0.977 47 G CA 0.214 45.127 45.100 -0.311 0.000 0.641 47 G HN 1.607 nan 8.290 nan 0.000 0.533 48 G N -2.213 106.214 108.800 -0.622 0.000 2.570 48 G HA2 0.464 4.439 3.960 0.025 0.000 0.686 48 G HA3 0.464 4.439 3.960 0.025 0.000 0.686 48 G C 0.613 175.211 174.900 -0.503 0.000 1.257 48 G CA 0.757 45.341 45.100 -0.860 0.000 0.846 48 G HN 1.812 nan 8.290 nan 0.000 0.627 49 A N 0.014 122.543 122.820 -0.484 0.000 1.984 49 A HA 0.642 4.977 4.320 0.025 0.000 0.214 49 A C 0.701 178.164 177.584 -0.202 0.000 1.173 49 A CA 2.330 54.155 52.037 -0.353 0.000 0.673 49 A CB -0.122 18.663 19.000 -0.359 0.000 0.830 49 A HN 2.157 nan 8.150 nan 0.000 0.453 50 Y N -5.125 115.195 120.300 0.033 0.000 2.713 50 Y HA 0.649 5.214 4.550 0.025 0.000 0.335 50 Y C -3.525 172.480 175.900 0.174 0.000 1.222 50 Y CA -3.806 54.337 58.100 0.073 0.000 1.061 50 Y CB -0.143 38.362 38.460 0.074 0.000 1.314 50 Y HN -0.221 nan 8.280 nan 0.000 0.453 51 P HA 0.313 nan 4.420 nan 0.000 0.269 51 P C -0.997 176.530 177.300 0.379 0.000 1.215 51 P CA 0.028 63.331 63.100 0.339 0.000 0.780 51 P CB 0.759 32.590 31.700 0.218 0.000 0.898 52 L N 1.915 123.303 121.223 0.274 0.000 2.431 52 L HA 0.481 4.835 4.340 0.025 0.000 0.266 52 L C -1.195 175.715 176.870 0.066 0.000 0.978 52 L CA -1.035 53.906 54.840 0.168 0.000 0.822 52 L CB 2.404 44.496 42.059 0.056 0.000 1.310 52 L HN 0.017 nan 8.230 nan 0.000 0.409 53 V N 5.032 124.981 119.914 0.059 0.000 2.376 53 V HA 0.435 4.570 4.120 0.025 0.000 0.287 53 V C -0.126 175.980 176.094 0.021 0.000 1.015 53 V CA -0.313 62.006 62.300 0.031 0.000 0.834 53 V CB 1.748 33.593 31.823 0.037 0.000 1.001 53 V HN 0.473 nan 8.190 nan 0.000 0.428 54 I N 3.966 124.539 120.570 0.006 0.000 2.328 54 I HA 0.330 4.515 4.170 0.025 0.000 0.287 54 I C 0.281 176.423 176.117 0.041 0.000 1.012 54 I CA -0.105 61.206 61.300 0.019 0.000 1.195 54 I CB 1.665 39.667 38.000 0.003 0.000 1.350 54 I HN 0.461 nan 8.210 nan 0.000 0.464 55 T N 5.849 120.431 114.554 0.045 0.000 2.727 55 T HA 0.165 4.529 4.350 0.025 0.000 0.298 55 T C -0.528 174.228 174.700 0.093 0.000 0.942 55 T CA -0.141 61.990 62.100 0.053 0.000 0.997 55 T CB -0.026 68.852 68.868 0.018 0.000 0.917 55 T HN 0.283 nan 8.240 nan 0.000 0.487 56 Y N 3.777 124.075 120.300 -0.003 0.000 2.365 56 Y HA 0.353 4.918 4.550 0.025 0.000 0.340 56 Y C 1.354 177.260 175.900 0.011 0.000 1.016 56 Y CA -0.542 57.567 58.100 0.016 0.000 1.196 56 Y CB 0.810 39.295 38.460 0.041 0.000 1.167 56 Y HN 0.680 nan 8.280 nan 0.000 0.509 57 T N 1.406 115.650 114.554 -0.517 0.000 3.044 57 T HA 0.348 4.712 4.350 0.025 0.000 0.260 57 T C 0.823 175.155 174.700 -0.612 0.000 1.019 57 T CA 0.101 61.939 62.100 -0.437 0.000 0.921 57 T CB -0.314 68.422 68.868 -0.219 0.000 1.053 57 T HN 0.770 nan 8.240 nan 0.000 0.533 58 G N 1.393 109.455 108.800 -1.230 0.000 2.594 58 G HA2 0.388 4.363 3.960 0.025 0.000 0.243 58 G HA3 0.388 4.363 3.960 0.025 0.000 0.243 58 G C -0.607 174.099 174.900 -0.324 0.000 1.229 58 G CA -0.569 44.117 45.100 -0.689 0.000 0.843 58 G HN 0.421 nan 8.290 nan 0.000 0.578 59 N N 0.063 118.733 118.700 -0.050 0.000 2.430 59 N HA 0.145 4.900 4.740 0.025 0.000 0.290 59 N C -0.727 174.837 175.510 0.091 0.000 1.063 59 N CA -0.373 52.705 53.050 0.046 0.000 0.883 59 N CB 1.977 40.466 38.487 0.003 0.000 1.465 59 N HN 0.539 nan 8.380 nan 0.000 0.493 60 E N 2.165 122.443 120.200 0.129 0.000 2.815 60 E HA 0.105 4.470 4.350 0.025 0.000 0.211 60 E C -0.305 176.341 176.600 0.078 0.000 1.004 60 E CA -0.362 56.105 56.400 0.112 0.000 1.173 60 E CB 0.571 30.365 29.700 0.156 0.000 1.163 60 E HN 0.492 nan 8.360 nan 0.000 0.449 61 D N 0.710 121.151 120.400 0.068 0.000 2.149 61 D HA -0.183 4.472 4.640 0.025 0.000 0.198 61 D C 2.140 178.463 176.300 0.038 0.000 0.990 61 D CA 1.625 55.662 54.000 0.061 0.000 0.839 61 D CB -0.077 40.754 40.800 0.052 0.000 0.948 61 D HN 0.240 nan 8.370 nan 0.000 0.460 62 S N 0.000 115.718 115.700 0.029 0.000 2.382 62 S HA -0.108 4.377 4.470 0.025 0.000 0.228 62 S C 2.189 176.795 174.600 0.010 0.000 1.027 62 S CA 0.612 58.821 58.200 0.015 0.000 0.991 62 S CB -0.607 62.601 63.200 0.013 0.000 0.823 62 S HN 0.256 nan 8.310 nan 0.000 0.469 63 L N 0.538 121.775 121.223 0.024 0.000 2.072 63 L HA 0.088 4.443 4.340 0.025 0.000 0.205 63 L C 2.634 179.510 176.870 0.010 0.000 1.079 63 L CA 1.058 55.913 54.840 0.024 0.000 0.752 63 L CB -0.540 41.548 42.059 0.048 0.000 0.906 63 L HN 0.285 nan 8.230 nan 0.000 0.436 64 I N 0.140 120.717 120.570 0.012 0.000 2.179 64 I HA -0.286 3.899 4.170 0.025 0.000 0.242 64 I C 2.196 178.245 176.117 -0.112 0.000 1.088 64 I CA 1.153 62.447 61.300 -0.010 0.000 1.357 64 I CB -0.404 37.632 38.000 0.061 0.000 1.051 64 I HN 0.351 nan 8.210 nan 0.000 0.409 65 N N 1.161 119.822 118.700 -0.066 0.000 2.142 65 N HA -0.109 4.646 4.740 0.025 0.000 0.186 65 N C 1.894 177.333 175.510 -0.118 0.000 1.023 65 N CA 1.594 54.584 53.050 -0.101 0.000 0.852 65 N CB -0.415 38.049 38.487 -0.038 0.000 0.998 65 N HN 0.349 nan 8.380 nan 0.000 0.424 66 A N 1.003 123.781 122.820 -0.070 0.000 1.930 66 A HA 0.091 4.425 4.320 0.025 0.000 0.217 66 A C 2.366 179.912 177.584 -0.063 0.000 1.175 66 A CA 1.745 53.751 52.037 -0.052 0.000 0.627 66 A CB -0.745 18.241 19.000 -0.024 0.000 0.815 66 A HN 0.303 nan 8.150 nan 0.000 0.443 67 A N 0.001 122.781 122.820 -0.067 0.000 1.902 67 A HA 0.150 4.485 4.320 0.025 0.000 0.217 67 A C 2.492 180.016 177.584 -0.099 0.000 1.181 67 A CA 2.066 54.096 52.037 -0.010 0.000 0.623 67 A CB -1.029 18.024 19.000 0.089 0.000 0.818 67 A HN 1.081 nan 8.150 nan 0.000 0.443 68 A N -0.342 122.184 122.820 -0.490 0.000 1.972 68 A HA 0.187 4.521 4.320 0.025 0.000 0.219 68 A C 2.327 179.783 177.584 -0.213 0.000 1.169 68 A CA 1.874 53.467 52.037 -0.740 0.000 0.635 68 A CB -0.756 17.634 19.000 -1.016 0.000 0.810 68 A HN 1.084 nan 8.150 nan 0.000 0.446 69 A N -1.315 121.423 122.820 -0.137 0.000 2.167 69 A HA 0.106 4.441 4.320 0.025 0.000 0.214 69 A C 0.951 178.526 177.584 -0.015 0.000 1.151 69 A CA 1.203 53.206 52.037 -0.057 0.000 0.735 69 A CB -0.238 18.732 19.000 -0.050 0.000 0.802 69 A HN 0.466 nan 8.150 nan 0.000 0.467 70 N N -0.531 118.173 118.700 0.006 0.000 2.700 70 N HA 0.149 4.904 4.740 0.025 0.000 0.242 70 N C 0.527 176.088 175.510 0.085 0.000 1.541 70 N CA -0.136 52.934 53.050 0.034 0.000 0.764 70 N CB -0.117 38.377 38.487 0.012 0.000 1.319 70 N HN 0.282 nan 8.380 nan 0.000 0.518 71 I N -2.250 118.415 120.570 0.157 0.000 2.335 71 I HA -0.166 4.019 4.170 0.025 0.000 0.251 71 I C 1.109 177.298 176.117 0.121 0.000 1.129 71 I CA 1.121 62.593 61.300 0.287 0.000 1.402 71 I CB -0.431 37.864 38.000 0.491 0.000 1.069 71 I HN 0.209 nan 8.210 nan 0.000 0.424 72 c N 2.206 120.882 118.600 0.126 0.000 2.491 72 c HA 0.181 4.766 4.570 0.025 0.000 0.277 72 c C 2.531 176.668 174.090 0.079 0.000 1.455 72 c CA 0.590 57.018 56.329 0.164 0.000 1.758 72 c CB -1.822 40.804 42.510 0.194 0.000 1.745 72 c HN 0.781 nan 8.230 nan 0.000 0.558 73 G N -0.787 108.001 108.800 -0.021 0.000 3.042 73 G HA2 -0.010 3.965 3.960 0.025 0.000 0.212 73 G HA3 -0.010 3.965 3.960 0.025 0.000 0.212 73 G C 1.602 176.376 174.900 -0.210 0.000 1.166 73 G CA 0.138 45.153 45.100 -0.142 0.000 0.767 73 G HN 0.412 nan 8.290 nan 0.000 0.546 74 Q N 0.428 120.142 119.800 -0.142 0.000 2.062 74 Q HA -0.054 4.301 4.340 0.025 0.000 0.196 74 Q C 2.430 178.344 176.000 -0.143 0.000 0.967 74 Q CA 1.048 56.780 55.803 -0.118 0.000 0.832 74 Q CB -0.533 28.159 28.738 -0.076 0.000 0.899 74 Q HN 0.907 nan 8.270 nan 0.000 0.442 75 W N 1.474 122.650 121.300 -0.207 0.000 2.350 75 W HA -0.128 4.548 4.660 0.027 0.000 0.289 75 W C 1.345 177.821 176.519 -0.072 0.000 1.215 75 W CA 1.486 58.739 57.345 -0.152 0.000 1.236 75 W CB -1.158 28.198 29.460 -0.173 0.000 1.130 75 W HN 0.153 nan 8.180 nan 0.000 0.541 76 S N 0.263 115.479 115.700 -0.807 0.000 2.603 76 S HA 0.111 4.596 4.470 0.025 0.000 0.220 76 S C 0.664 175.074 174.600 -0.317 0.000 0.967 76 S CA -0.045 57.717 58.200 -0.730 0.000 0.920 76 S CB -0.211 62.260 63.200 -1.216 0.000 0.773 76 S HN 0.166 nan 8.310 nan 0.000 0.529 77 K N 1.441 121.719 120.400 -0.203 0.000 2.098 77 K HA 0.311 4.646 4.320 0.025 0.000 0.244 77 K C -0.831 175.757 176.600 -0.020 0.000 1.014 77 K CA -0.829 55.400 56.287 -0.097 0.000 0.917 77 K CB 0.244 32.706 32.500 -0.064 0.000 1.072 77 K HN 0.082 nan 8.250 nan 0.000 0.477 78 D N 2.798 123.201 120.400 0.006 0.000 2.414 78 D HA 0.094 4.749 4.640 0.025 0.000 0.242 78 D C -2.121 174.237 176.300 0.097 0.000 1.129 78 D CA -1.186 52.842 54.000 0.047 0.000 0.885 78 D CB 0.413 41.240 40.800 0.044 0.000 1.198 78 D HN 0.212 nan 8.370 nan 0.000 0.437 79 P HA 0.234 nan 4.420 nan 0.000 0.277 79 P C -0.481 176.992 177.300 0.289 0.000 1.240 79 P CA -0.442 62.811 63.100 0.254 0.000 0.798 79 P CB 1.219 33.094 31.700 0.293 0.000 0.979 80 R N 0.736 121.394 120.500 0.263 0.000 2.532 80 R HA 0.722 5.077 4.340 0.025 0.000 0.297 80 R C -0.354 175.793 176.300 -0.255 0.000 0.984 80 R CA -0.655 55.485 56.100 0.067 0.000 0.884 80 R CB 2.543 32.883 30.300 0.067 0.000 1.182 80 R HN 0.759 nan 8.270 nan 0.000 0.442 81 G N 1.100 109.423 108.800 -0.795 0.000 2.768 81 G HA2 0.305 4.280 3.960 0.025 0.000 0.297 81 G HA3 0.305 4.280 3.960 0.025 0.000 0.297 81 G C -1.276 173.040 174.900 -0.972 0.000 1.430 81 G CA -0.481 43.680 45.100 -1.565 0.000 1.030 81 G HN 0.263 nan 8.290 nan 0.000 0.553 82 V N 1.751 121.315 119.914 -0.583 0.000 2.427 82 V HA 0.241 4.376 4.120 0.025 0.000 0.268 82 V C 0.694 176.664 176.094 -0.206 0.000 1.046 82 V CA -0.182 61.928 62.300 -0.317 0.000 0.970 82 V CB 1.029 32.735 31.823 -0.195 0.000 1.001 82 V HN 0.785 nan 8.190 nan 0.000 0.476 83 E N 4.833 125.001 120.200 -0.053 0.000 2.313 83 E HA 0.410 4.775 4.350 0.025 0.000 0.276 83 E C -0.649 175.988 176.600 0.061 0.000 1.031 83 E CA -0.453 56.013 56.400 0.110 0.000 0.857 83 E CB 0.903 30.720 29.700 0.195 0.000 1.040 83 E HN 0.637 nan 8.360 nan 0.000 0.408 84 I N 5.303 125.927 120.570 0.091 0.000 2.697 84 I HA 0.195 4.380 4.170 0.025 0.000 0.279 84 I C -0.252 175.942 176.117 0.128 0.000 1.171 84 I CA -0.415 60.928 61.300 0.072 0.000 1.135 84 I CB 0.649 38.669 38.000 0.032 0.000 1.445 84 I HN 0.266 nan 8.210 nan 0.000 0.541 85 K N 5.099 125.580 120.400 0.135 0.000 2.211 85 K HA 0.275 4.609 4.320 0.025 0.000 0.275 85 K C 0.122 176.804 176.600 0.137 0.000 1.024 85 K CA -0.186 56.177 56.287 0.127 0.000 0.887 85 K CB 0.743 33.307 32.500 0.107 0.000 1.084 85 K HN 0.404 nan 8.250 nan 0.000 0.463 86 E N 2.044 122.310 120.200 0.111 0.000 2.269 86 E HA -0.266 4.099 4.350 0.025 0.000 0.223 86 E C -1.247 175.397 176.600 0.072 0.000 1.244 86 E CA 0.464 56.909 56.400 0.075 0.000 0.713 86 E CB -1.044 28.677 29.700 0.036 0.000 1.178 86 E HN 0.334 nan 8.360 nan 0.000 0.370 87 F N 0.810 120.768 119.950 0.013 0.000 2.403 87 F HA 0.263 4.804 4.527 0.025 0.000 0.355 87 F C 1.048 176.857 175.800 0.015 0.000 1.119 87 F CA 0.061 58.063 58.000 0.003 0.000 1.007 87 F CB 1.208 40.210 39.000 0.003 0.000 1.194 87 F HN -0.021 nan 8.300 nan 0.000 0.443 88 T N 0.601 115.092 114.554 -0.105 0.000 3.091 88 T HA 0.170 4.534 4.350 0.025 0.000 0.277 88 T C 1.277 175.969 174.700 -0.014 0.000 0.996 88 T CA -0.262 61.839 62.100 0.002 0.000 0.897 88 T CB 0.036 68.887 68.868 -0.028 0.000 1.109 88 T HN 0.362 nan 8.240 nan 0.000 0.534 89 K N 1.769 122.097 120.400 -0.120 0.000 2.296 89 K HA 0.283 4.618 4.320 0.025 0.000 0.200 89 K C 1.133 177.833 176.600 0.167 0.000 1.048 89 K CA 0.829 57.108 56.287 -0.013 0.000 0.966 89 K CB -0.170 32.271 32.500 -0.098 0.000 0.754 89 K HN 0.707 nan 8.250 nan 0.000 0.466 90 G N 1.616 110.590 108.800 0.291 0.000 3.400 90 G HA2 -0.060 3.915 3.960 0.025 0.000 0.679 90 G HA3 -0.060 3.915 3.960 0.025 0.000 0.679 90 G C -1.211 173.858 174.900 0.281 0.000 1.239 90 G CA -0.701 44.546 45.100 0.244 0.000 1.049 90 G HN 0.142 nan 8.290 nan 0.000 0.539 91 I N 1.301 121.976 120.570 0.175 0.000 2.802 91 I HA 0.839 5.023 4.170 0.025 0.000 0.298 91 I C -0.628 175.501 176.117 0.020 0.000 1.176 91 I CA -0.721 60.595 61.300 0.026 0.000 1.025 91 I CB 2.408 40.269 38.000 -0.232 0.000 1.243 91 I HN 0.554 nan 8.210 nan 0.000 0.424 92 T N 7.407 121.956 114.554 -0.007 0.000 2.886 92 T HA 0.571 4.935 4.350 0.025 0.000 0.292 92 T C -0.679 174.004 174.700 -0.029 0.000 1.012 92 T CA -0.318 61.781 62.100 -0.003 0.000 0.982 92 T CB 1.497 70.377 68.868 0.019 0.000 1.018 92 T HN 0.308 nan 8.240 nan 0.000 0.451 93 I N 3.908 124.456 120.570 -0.037 0.000 2.420 93 I HA 0.495 4.680 4.170 0.025 0.000 0.282 93 I C -0.741 175.358 176.117 -0.030 0.000 1.019 93 I CA -0.661 60.619 61.300 -0.034 0.000 1.130 93 I CB 1.273 39.239 38.000 -0.056 0.000 1.262 93 I HN 0.490 nan 8.210 nan 0.000 0.454 94 I N 5.401 125.970 120.570 -0.002 0.000 2.418 94 I HA 0.581 4.766 4.170 0.025 0.000 0.287 94 I C 0.425 176.570 176.117 0.048 0.000 1.008 94 I CA -0.305 60.991 61.300 -0.007 0.000 1.104 94 I CB 1.470 39.453 38.000 -0.028 0.000 1.264 94 I HN 0.566 nan 8.210 nan 0.000 0.438 95 G N 5.569 114.404 108.800 0.058 0.000 2.415 95 G HA2 0.560 4.535 3.960 0.025 0.000 0.269 95 G HA3 0.560 4.535 3.960 0.025 0.000 0.269 95 G C -0.137 174.797 174.900 0.056 0.000 1.209 95 G CA -0.242 44.939 45.100 0.135 0.000 0.835 95 G HN 0.872 nan 8.290 nan 0.000 0.534 96 A N 2.219 125.062 122.820 0.038 0.000 2.313 96 A HA 0.451 4.786 4.320 0.025 0.000 0.261 96 A C 0.624 178.203 177.584 -0.010 0.000 1.090 96 A CA -0.627 51.405 52.037 -0.009 0.000 0.807 96 A CB 0.257 19.234 19.000 -0.040 0.000 1.055 96 A HN 0.636 nan 8.150 nan 0.000 0.492 97 N N 0.068 118.753 118.700 -0.024 0.000 2.447 97 N HA 0.368 5.123 4.740 0.025 0.000 0.263 97 N C 1.100 176.598 175.510 -0.019 0.000 1.226 97 N CA 1.570 54.606 53.050 -0.023 0.000 0.906 97 N CB 0.894 39.361 38.487 -0.034 0.000 1.060 97 N HN 1.198 nan 8.380 nan 0.000 0.468 98 G N 0.548 109.344 108.800 -0.006 0.000 2.234 98 G HA2 -0.291 3.684 3.960 0.025 0.000 0.235 98 G HA3 -0.291 3.684 3.960 0.025 0.000 0.235 98 G C 0.270 175.173 174.900 0.005 0.000 0.997 98 G CA 0.343 45.440 45.100 -0.005 0.000 0.623 98 G HN 0.844 nan 8.290 nan 0.000 0.514 99 S N 0.098 115.805 115.700 0.012 0.000 2.593 99 S HA 0.731 5.216 4.470 0.025 0.000 0.269 99 S C 0.211 174.891 174.600 0.132 0.000 1.334 99 S CA 0.955 59.176 58.200 0.034 0.000 1.015 99 S CB 1.864 65.088 63.200 0.039 0.000 0.912 99 S HN 2.156 nan 8.310 nan 0.000 0.541 100 S N 0.009 115.840 115.700 0.218 0.000 2.565 100 S HA 0.799 5.284 4.470 0.025 0.000 0.269 100 S C -1.030 173.684 174.600 0.190 0.000 1.153 100 S CA -0.564 57.741 58.200 0.175 0.000 0.835 100 S CB 1.107 64.385 63.200 0.130 0.000 1.122 100 S HN 1.894 nan 8.310 nan 0.000 0.462 101 A N 1.135 123.906 122.820 -0.082 0.000 2.449 101 A HA 0.725 5.060 4.320 0.025 0.000 0.302 101 A C -0.439 176.942 177.584 -0.339 0.000 1.048 101 A CA -0.763 51.044 52.037 -0.384 0.000 0.708 101 A CB 1.305 19.506 19.000 -1.331 0.000 1.274 101 A HN 0.937 nan 8.150 nan 0.000 0.410 102 N N 1.366 119.983 118.700 -0.140 0.000 2.458 102 N HA 0.375 5.130 4.740 0.025 0.000 0.274 102 N C -1.071 174.465 175.510 0.044 0.000 1.242 102 N CA 0.029 53.051 53.050 -0.046 0.000 0.904 102 N CB 0.097 38.614 38.487 0.051 0.000 1.206 102 N HN 0.579 nan 8.380 nan 0.000 0.510 103 F N -2.269 117.605 119.950 -0.127 0.000 2.662 103 F HA 0.788 5.331 4.527 0.025 0.000 0.312 103 F C 0.066 175.715 175.800 -0.253 0.000 1.113 103 F CA -1.070 56.819 58.000 -0.186 0.000 0.951 103 F CB 0.530 39.393 39.000 -0.229 0.000 1.344 103 F HN -0.211 nan 8.300 nan 0.000 0.462 104 G N 0.772 109.462 108.800 -0.183 0.000 2.705 104 G HA2 0.691 4.665 3.960 0.025 0.000 0.299 104 G HA3 0.691 4.665 3.960 0.025 0.000 0.299 104 G C -1.468 173.167 174.900 -0.442 0.000 1.315 104 G CA -1.036 43.881 45.100 -0.304 0.000 1.045 104 G HN 0.626 nan 8.290 nan 0.000 0.517 105 I N 0.170 120.531 120.570 -0.347 0.000 2.439 105 I HA 0.288 4.473 4.170 0.025 0.000 0.285 105 I C -1.381 174.712 176.117 -0.040 0.000 1.021 105 I CA -0.691 60.462 61.300 -0.244 0.000 1.091 105 I CB 1.675 39.609 38.000 -0.109 0.000 1.242 105 I HN 0.424 nan 8.210 nan 0.000 0.439 106 W N 7.322 128.640 121.300 0.030 0.000 2.322 106 W HA 0.498 5.173 4.660 0.024 0.000 0.321 106 W C -0.145 176.391 176.519 0.029 0.000 0.991 106 W CA -1.176 56.186 57.345 0.029 0.000 1.448 106 W CB 0.721 30.199 29.460 0.031 0.000 1.239 106 W HN 0.274 nan 8.180 nan 0.000 0.399 107 I N 3.582 124.289 120.570 0.229 0.000 2.416 107 I HA 0.260 4.445 4.170 0.025 0.000 0.288 107 I C 0.347 176.547 176.117 0.139 0.000 1.051 107 I CA -0.066 61.325 61.300 0.152 0.000 1.375 107 I CB 0.865 38.935 38.000 0.117 0.000 1.407 107 I HN 0.171 nan 8.210 nan 0.000 0.516 108 K N 6.581 127.055 120.400 0.125 0.000 2.581 108 K HA 0.282 4.616 4.320 0.025 0.000 0.249 108 K C -0.703 175.949 176.600 0.087 0.000 0.966 108 K CA -0.722 55.624 56.287 0.098 0.000 0.811 108 K CB 1.056 33.614 32.500 0.098 0.000 1.223 108 K HN 0.486 nan 8.250 nan 0.000 0.438 109 K N 1.264 121.706 120.400 0.070 0.000 3.156 109 K HA -0.152 4.183 4.320 0.025 0.000 0.266 109 K C -0.925 175.717 176.600 0.071 0.000 0.966 109 K CA 0.892 57.215 56.287 0.060 0.000 0.719 109 K CB -1.377 31.151 32.500 0.047 0.000 1.333 109 K HN 0.595 nan 8.250 nan 0.000 0.468 110 S N -0.588 115.164 115.700 0.087 0.000 2.745 110 S HA 0.743 5.228 4.470 0.025 0.000 0.306 110 S C -0.575 174.083 174.600 0.097 0.000 1.137 110 S CA -0.447 57.818 58.200 0.109 0.000 0.900 110 S CB 2.178 65.468 63.200 0.150 0.000 1.176 110 S HN 0.386 nan 8.310 nan 0.000 0.520 111 S N -0.155 115.611 115.700 0.110 0.000 2.570 111 S HA 0.633 5.118 4.470 0.025 0.000 0.270 111 S C -1.821 172.851 174.600 0.119 0.000 1.149 111 S CA -0.881 57.377 58.200 0.098 0.000 0.837 111 S CB 1.248 64.491 63.200 0.072 0.000 1.124 111 S HN 0.651 nan 8.310 nan 0.000 0.465 112 D N -0.013 120.455 120.400 0.113 0.000 2.828 112 D HA -0.096 4.559 4.640 0.025 0.000 0.241 112 D C -0.927 175.460 176.300 0.146 0.000 1.142 112 D CA 0.738 54.814 54.000 0.127 0.000 0.755 112 D CB -1.111 39.761 40.800 0.119 0.000 1.014 112 D HN 0.545 nan 8.370 nan 0.000 0.420 113 V N 0.505 120.503 119.914 0.141 0.000 2.540 113 V HA 0.587 4.722 4.120 0.025 0.000 0.302 113 V C 0.531 176.705 176.094 0.133 0.000 1.035 113 V CA -0.809 61.564 62.300 0.121 0.000 0.873 113 V CB 2.606 34.490 31.823 0.102 0.000 0.992 113 V HN 0.023 nan 8.190 nan 0.000 0.428 114 V N 4.832 124.805 119.914 0.098 0.000 2.588 114 V HA 0.561 4.696 4.120 0.025 0.000 0.304 114 V C -0.539 175.543 176.094 -0.021 0.000 1.042 114 V CA -0.590 61.754 62.300 0.072 0.000 0.877 114 V CB 2.218 34.100 31.823 0.098 0.000 0.996 114 V HN 0.610 nan 8.190 nan 0.000 0.425 115 V N 5.311 125.180 119.914 -0.075 0.000 2.444 115 V HA 0.567 4.702 4.120 0.025 0.000 0.294 115 V C -0.375 175.622 176.094 -0.162 0.000 1.022 115 V CA -0.395 61.847 62.300 -0.097 0.000 0.850 115 V CB 1.560 33.339 31.823 -0.074 0.000 0.992 115 V HN 0.976 nan 8.190 nan 0.000 0.426 116 Q N 2.671 122.386 119.800 -0.142 0.000 2.456 116 Q HA 0.460 4.815 4.340 0.025 0.000 0.283 116 Q C 0.097 176.048 176.000 -0.083 0.000 1.084 116 Q CA -1.036 54.677 55.803 -0.150 0.000 0.801 116 Q CB 1.785 30.397 28.738 -0.210 0.000 1.434 116 Q HN 0.658 nan 8.270 nan 0.000 0.419 117 N N 0.478 119.144 118.700 -0.056 0.000 2.696 117 N HA -0.168 4.586 4.740 0.025 0.000 0.249 117 N C -1.214 174.297 175.510 0.001 0.000 1.090 117 N CA 0.860 53.897 53.050 -0.022 0.000 0.716 117 N CB -0.150 38.312 38.487 -0.043 0.000 1.020 117 N HN 0.434 nan 8.380 nan 0.000 0.548 118 M N 0.470 120.059 119.600 -0.019 0.000 2.113 118 M HA 0.222 4.717 4.480 0.025 0.000 0.352 118 M C 0.588 176.879 176.300 -0.015 0.000 1.170 118 M CA -0.217 55.061 55.300 -0.037 0.000 1.053 118 M CB 1.271 33.799 32.600 -0.120 0.000 1.601 118 M HN 0.083 nan 8.290 nan 0.000 0.459 119 R N 4.333 124.850 120.500 0.027 0.000 2.204 119 R HA 0.585 4.940 4.340 0.025 0.000 0.341 119 R C -1.216 175.115 176.300 0.050 0.000 1.035 119 R CA -0.157 56.013 56.100 0.117 0.000 0.887 119 R CB 0.302 30.701 30.300 0.166 0.000 1.114 119 R HN 0.679 nan 8.270 nan 0.000 0.473 120 I N 3.817 124.367 120.570 -0.033 0.000 2.382 120 I HA 0.464 4.649 4.170 0.025 0.000 0.286 120 I C 0.334 176.091 176.117 -0.599 0.000 1.002 120 I CA -0.641 60.487 61.300 -0.286 0.000 1.135 120 I CB 2.099 39.910 38.000 -0.315 0.000 1.288 120 I HN 0.682 nan 8.210 nan 0.000 0.448 121 G N 3.181 111.509 108.800 -0.787 0.000 2.619 121 G HA2 0.508 4.483 3.960 0.025 0.000 0.296 121 G HA3 0.508 4.483 3.960 0.025 0.000 0.296 121 G C -0.908 173.664 174.900 -0.546 0.000 1.334 121 G CA -0.692 43.605 45.100 -1.338 0.000 0.934 121 G HN 0.568 nan 8.290 nan 0.000 0.476 122 Y N -0.912 118.952 120.300 -0.727 0.000 2.967 122 Y HA -0.216 4.349 4.550 0.025 0.000 0.208 122 Y C 1.053 176.938 175.900 -0.025 0.000 1.214 122 Y CA -0.054 57.812 58.100 -0.390 0.000 0.915 122 Y CB -1.448 36.895 38.460 -0.195 0.000 1.218 122 Y HN 0.303 nan 8.280 nan 0.000 0.472 123 L N 3.364 124.625 121.223 0.064 0.000 2.453 123 L HA 0.164 4.519 4.340 0.025 0.000 0.272 123 L C -1.463 175.581 176.870 0.289 0.000 1.182 123 L CA -1.721 53.208 54.840 0.149 0.000 0.858 123 L CB 0.392 42.499 42.059 0.081 0.000 1.120 123 L HN 0.056 nan 8.230 nan 0.000 0.474 124 P HA 0.159 nan 4.420 nan 0.000 0.276 124 P C 0.333 177.724 177.300 0.152 0.000 1.252 124 P CA -0.035 63.154 63.100 0.148 0.000 0.802 124 P CB 1.217 32.975 31.700 0.097 0.000 1.035 125 G N 0.206 109.072 108.800 0.109 0.000 2.203 125 G HA2 -0.187 3.788 3.960 0.025 0.000 0.231 125 G HA3 -0.187 3.788 3.960 0.025 0.000 0.231 125 G C 0.990 175.976 174.900 0.144 0.000 1.058 125 G CA 0.056 45.231 45.100 0.125 0.000 0.781 125 G HN 0.759 nan 8.290 nan 0.000 0.496 126 G N 0.185 109.077 108.800 0.153 0.000 2.422 126 G HA2 0.188 4.163 3.960 0.025 0.000 0.218 126 G HA3 0.188 4.163 3.960 0.025 0.000 0.218 126 G C 1.838 176.807 174.900 0.115 0.000 1.146 126 G CA 2.096 47.276 45.100 0.134 0.000 0.769 126 G HN 1.651 nan 8.290 nan 0.000 0.547 127 A N -0.301 122.629 122.820 0.184 0.000 2.167 127 A HA 0.243 4.578 4.320 0.025 0.000 0.214 127 A C 1.572 179.210 177.584 0.089 0.000 1.151 127 A CA 0.723 52.850 52.037 0.150 0.000 0.735 127 A CB 0.052 19.244 19.000 0.321 0.000 0.802 127 A HN 0.332 nan 8.150 nan 0.000 0.467 128 K N 0.198 120.645 120.400 0.079 0.000 3.202 128 K HA 0.174 4.509 4.320 0.025 0.000 0.206 128 K C -0.860 175.731 176.600 -0.016 0.000 1.142 128 K CA -0.295 56.010 56.287 0.030 0.000 0.979 128 K CB 0.419 32.945 32.500 0.042 0.000 0.863 128 K HN 0.120 nan 8.250 nan 0.000 0.479 129 D N 1.293 121.673 120.400 -0.033 0.000 2.708 129 D HA -0.136 4.519 4.640 0.025 0.000 0.236 129 D C 0.231 176.492 176.300 -0.064 0.000 1.146 129 D CA 0.921 54.859 54.000 -0.103 0.000 0.662 129 D CB -0.822 39.834 40.800 -0.241 0.000 1.059 129 D HN 0.654 nan 8.370 nan 0.000 0.428 130 G N 1.203 110.065 108.800 0.104 0.000 3.316 130 G HA2 0.158 4.133 3.960 0.025 0.000 0.255 130 G HA3 0.158 4.133 3.960 0.025 0.000 0.255 130 G C 0.164 175.237 174.900 0.289 0.000 0.880 130 G CA -0.448 44.818 45.100 0.275 0.000 1.956 130 G HN 0.151 nan 8.290 nan 0.000 0.634 131 D N 1.010 121.601 120.400 0.319 0.000 2.372 131 D HA 0.135 4.789 4.640 0.025 0.000 0.243 131 D C 1.622 178.125 176.300 0.338 0.000 1.121 131 D CA -0.201 53.969 54.000 0.284 0.000 0.898 131 D CB 1.306 42.236 40.800 0.218 0.000 1.202 131 D HN 0.136 nan 8.370 nan 0.000 0.428 132 M N 0.776 120.460 119.600 0.140 0.000 2.160 132 M HA 0.084 4.579 4.480 0.025 0.000 0.264 132 M C 0.559 176.884 176.300 0.042 0.000 1.073 132 M CA 1.203 56.516 55.300 0.021 0.000 1.142 132 M CB 0.272 32.824 32.600 -0.080 0.000 1.358 132 M HN 0.238 nan 8.290 nan 0.000 0.422 133 I N -0.231 120.400 120.570 0.101 0.000 2.607 133 I HA 0.352 4.537 4.170 0.025 0.000 0.290 133 I C -0.697 175.524 176.117 0.173 0.000 1.129 133 I CA -0.643 60.727 61.300 0.117 0.000 1.042 133 I CB 2.663 40.689 38.000 0.042 0.000 1.242 133 I HN 0.085 nan 8.210 nan 0.000 0.421 134 R N 4.946 125.584 120.500 0.230 0.000 2.575 134 R HA 0.756 5.111 4.340 0.025 0.000 0.293 134 R C -1.906 174.484 176.300 0.150 0.000 0.983 134 R CA -0.526 55.682 56.100 0.179 0.000 0.887 134 R CB 2.285 32.686 30.300 0.167 0.000 1.184 134 R HN 0.406 nan 8.270 nan 0.000 0.445 135 V N 3.855 123.836 119.914 0.111 0.000 2.349 135 V HA 0.302 4.437 4.120 0.025 0.000 0.284 135 V C -0.872 175.270 176.094 0.081 0.000 1.014 135 V CA -0.699 61.660 62.300 0.098 0.000 0.826 135 V CB 1.333 33.210 31.823 0.090 0.000 1.009 135 V HN 0.689 nan 8.190 nan 0.000 0.431 136 D N 3.461 123.907 120.400 0.076 0.000 2.502 136 D HA 0.310 4.965 4.640 0.025 0.000 0.249 136 D C 0.151 176.484 176.300 0.055 0.000 1.092 136 D CA -0.228 53.805 54.000 0.056 0.000 0.839 136 D CB 1.612 42.437 40.800 0.041 0.000 1.264 136 D HN 0.581 nan 8.370 nan 0.000 0.511 137 D N 1.934 122.361 120.400 0.046 0.000 2.733 137 D HA -0.171 4.483 4.640 0.025 0.000 0.232 137 D C -0.855 175.475 176.300 0.050 0.000 1.161 137 D CA 0.920 54.946 54.000 0.042 0.000 0.653 137 D CB -0.934 39.887 40.800 0.036 0.000 1.052 137 D HN 0.161 nan 8.370 nan 0.000 0.424 138 S N 0.642 116.377 115.700 0.058 0.000 2.756 138 S HA 0.455 4.940 4.470 0.025 0.000 0.303 138 S C -2.272 172.367 174.600 0.065 0.000 1.135 138 S CA -1.016 57.224 58.200 0.066 0.000 1.066 138 S CB 3.278 66.526 63.200 0.081 0.000 1.008 138 S HN 0.016 nan 8.310 nan 0.000 0.482 139 P HA 0.368 nan 4.420 nan 0.000 0.281 139 P C -0.659 176.682 177.300 0.068 0.000 1.264 139 P CA -0.543 62.591 63.100 0.056 0.000 0.824 139 P CB 0.346 32.073 31.700 0.045 0.000 1.092 140 N N -1.438 117.301 118.700 0.066 0.000 2.696 140 N HA -0.094 4.660 4.740 0.025 0.000 0.256 140 N C -0.907 174.664 175.510 0.101 0.000 1.031 140 N CA 0.617 53.710 53.050 0.071 0.000 0.730 140 N CB -1.538 36.989 38.487 0.066 0.000 0.894 140 N HN 0.180 nan 8.380 nan 0.000 0.544 141 V N 0.377 120.358 119.914 0.112 0.000 2.628 141 V HA 0.575 4.710 4.120 0.025 0.000 0.306 141 V C -0.150 176.079 176.094 0.225 0.000 1.045 141 V CA -0.754 61.636 62.300 0.151 0.000 0.905 141 V CB 2.385 34.278 31.823 0.117 0.000 0.997 141 V HN 0.390 nan 8.190 nan 0.000 0.436 142 W N 4.746 126.055 121.300 0.015 0.000 2.463 142 W HA 0.643 5.317 4.660 0.024 0.000 0.316 142 W C -1.161 175.357 176.519 -0.001 0.000 1.004 142 W CA -1.294 56.053 57.345 0.002 0.000 1.309 142 W CB 1.497 30.970 29.460 0.021 0.000 1.288 142 W HN 0.308 nan 8.180 nan 0.000 0.423 143 V N 6.404 126.389 119.914 0.117 0.000 2.320 143 V HA 0.169 4.303 4.120 0.025 0.000 0.265 143 V C -0.413 175.574 176.094 -0.178 0.000 1.048 143 V CA -0.099 62.170 62.300 -0.052 0.000 0.865 143 V CB 0.617 32.441 31.823 0.002 0.000 1.043 143 V HN 0.450 nan 8.190 nan 0.000 0.474 144 D N 1.980 122.146 120.400 -0.390 0.000 2.619 144 D HA 0.502 5.157 4.640 0.025 0.000 0.241 144 D C 0.006 176.202 176.300 -0.173 0.000 1.087 144 D CA -0.561 53.188 54.000 -0.418 0.000 0.851 144 D CB 0.931 41.078 40.800 -1.088 0.000 1.474 144 D HN 0.659 nan 8.370 nan 0.000 0.478 145 H N 1.193 120.195 119.070 -0.115 0.000 2.677 145 H HA -0.172 4.399 4.556 0.025 0.000 0.321 145 H C -0.689 174.607 175.328 -0.053 0.000 1.171 145 H CA 0.778 56.793 56.048 -0.054 0.000 1.139 145 H CB -1.096 28.592 29.762 -0.124 0.000 1.515 145 H HN 0.300 nan 8.280 nan 0.000 0.423 146 N N 0.856 119.575 118.700 0.032 0.000 2.402 146 N HA 0.299 5.054 4.740 0.025 0.000 0.294 146 N C -0.271 175.270 175.510 0.053 0.000 1.203 146 N CA -0.756 52.306 53.050 0.019 0.000 0.838 146 N CB 1.900 40.366 38.487 -0.034 0.000 1.306 146 N HN 0.437 nan 8.380 nan 0.000 0.510 147 E N 1.532 121.772 120.200 0.067 0.000 2.186 147 E HA 0.320 4.685 4.350 0.025 0.000 0.255 147 E C -1.305 175.372 176.600 0.128 0.000 0.881 147 E CA -0.404 56.052 56.400 0.093 0.000 0.752 147 E CB 0.476 30.239 29.700 0.106 0.000 1.176 147 E HN 0.386 nan 8.360 nan 0.000 0.421 148 L N 6.452 127.675 121.223 0.000 0.000 2.294 148 L HA 0.554 4.909 4.340 0.025 0.000 0.283 148 L C -0.704 176.035 176.870 -0.218 0.000 1.015 148 L CA -0.905 53.877 54.840 -0.096 0.000 0.831 148 L CB 0.032 42.017 42.059 -0.123 0.000 1.217 148 L HN 0.437 nan 8.230 nan 0.000 0.420 149 F N 1.649 121.238 119.950 -0.601 0.000 2.643 149 F HA 1.005 5.546 4.527 0.024 0.000 0.314 149 F C -0.342 174.910 175.800 -0.913 0.000 1.096 149 F CA -0.856 56.615 58.000 -0.881 0.000 0.953 149 F CB 1.454 39.666 39.000 -1.313 0.000 1.345 149 F HN 0.481 nan 8.300 nan 0.000 0.468 150 A N 0.545 122.726 122.820 -1.065 0.000 5.450 150 A HA 0.931 5.266 4.320 0.025 0.000 0.198 150 A C -1.804 175.029 177.584 -1.252 0.000 0.883 150 A CA -0.388 50.542 52.037 -1.845 0.000 0.784 150 A CB 0.152 18.117 19.000 -1.725 0.000 2.043 150 A HN 1.952 nan 8.150 nan 0.000 0.994 151 A N 0.379 122.695 122.820 -0.840 0.000 2.318 151 A HA 0.609 4.944 4.320 0.025 0.000 0.317 151 A C -0.572 177.027 177.584 0.025 0.000 1.159 151 A CA -0.451 51.515 52.037 -0.119 0.000 0.799 151 A CB 0.426 19.579 19.000 0.255 0.000 1.194 151 A HN 0.838 nan 8.150 nan 0.000 0.479 152 N N 1.965 120.699 118.700 0.056 0.000 3.050 152 N HA 0.198 4.953 4.740 0.025 0.000 0.289 152 N C -0.629 174.996 175.510 0.191 0.000 1.209 152 N CA 0.447 53.550 53.050 0.090 0.000 1.154 152 N CB -0.783 37.740 38.487 0.060 0.000 1.444 152 N HN 0.802 nan 8.380 nan 0.000 0.529 153 H N -0.528 118.611 119.070 0.115 0.000 3.046 153 H HA 0.440 5.011 4.556 0.024 0.000 0.363 153 H C -1.702 173.690 175.328 0.105 0.000 1.203 153 H CA -0.774 55.340 56.048 0.110 0.000 1.169 153 H CB 1.204 31.049 29.762 0.138 0.000 1.851 153 H HN 0.154 nan 8.280 nan 0.000 0.546 154 E N 3.214 123.074 120.200 -0.567 0.000 2.186 154 E HA 0.346 4.710 4.350 0.025 0.000 0.255 154 E C -0.893 175.413 176.600 -0.489 0.000 0.881 154 E CA -0.501 55.676 56.400 -0.371 0.000 0.752 154 E CB 0.395 29.942 29.700 -0.256 0.000 1.176 154 E HN 0.660 nan 8.360 nan 0.000 0.421 155 c N 3.082 121.569 118.600 -0.187 0.000 2.705 155 c HA 0.253 4.838 4.570 0.025 0.000 0.382 155 c C 0.467 174.482 174.090 -0.124 0.000 1.322 155 c CA -0.525 55.789 56.329 -0.024 0.000 2.290 155 c CB 0.117 42.687 42.510 0.098 0.000 2.650 155 c HN 0.679 nan 8.230 nan 0.000 0.695 156 D N -0.182 120.190 120.400 -0.047 0.000 2.253 156 D HA 0.433 5.088 4.640 0.025 0.000 0.249 156 D C 0.877 177.119 176.300 -0.097 0.000 1.049 156 D CA 1.181 55.133 54.000 -0.080 0.000 0.929 156 D CB 1.286 42.071 40.800 -0.026 0.000 1.176 156 D HN 0.991 nan 8.370 nan 0.000 0.437 157 G N 1.106 109.823 108.800 -0.139 0.000 2.148 157 G HA2 -0.246 3.729 3.960 0.025 0.000 0.254 157 G HA3 -0.246 3.729 3.960 0.025 0.000 0.254 157 G C 0.477 175.148 174.900 -0.383 0.000 0.981 157 G CA 0.692 45.707 45.100 -0.142 0.000 0.670 157 G HN 0.676 nan 8.290 nan 0.000 0.528 158 T N -1.070 113.125 114.554 -0.598 0.000 2.909 158 T HA 0.602 4.967 4.350 0.025 0.000 0.289 158 T C -2.290 172.043 174.700 -0.612 0.000 1.005 158 T CA -1.746 59.718 62.100 -1.061 0.000 1.084 158 T CB 2.160 70.412 68.868 -1.027 0.000 0.975 158 T HN 0.012 nan 8.240 nan 0.000 0.509 159 P HA 0.094 nan 4.420 nan 0.000 0.261 159 P C 0.246 177.415 177.300 -0.219 0.000 1.183 159 P CA 0.661 63.602 63.100 -0.266 0.000 0.761 159 P CB 0.055 31.659 31.700 -0.161 0.000 0.785 160 D N 1.949 122.252 120.400 -0.161 0.000 3.059 160 D HA -0.214 4.441 4.640 0.025 0.000 0.220 160 D C -0.172 176.035 176.300 -0.155 0.000 1.169 160 D CA 0.574 54.494 54.000 -0.134 0.000 0.902 160 D CB -1.475 39.259 40.800 -0.111 0.000 1.116 160 D HN 0.560 nan 8.370 nan 0.000 0.417 161 N N 0.001 118.582 118.700 -0.198 0.000 2.708 161 N HA -0.246 4.509 4.740 0.025 0.000 0.251 161 N C 0.061 175.457 175.510 -0.189 0.000 1.017 161 N CA 1.664 54.591 53.050 -0.205 0.000 0.742 161 N CB -0.675 37.719 38.487 -0.155 0.000 0.943 161 N HN 0.582 nan 8.380 nan 0.000 0.539 162 D N -1.944 118.337 120.400 -0.199 0.000 2.640 162 D HA 0.063 4.718 4.640 0.025 0.000 0.282 162 D C 0.666 176.883 176.300 -0.138 0.000 1.558 162 D CA 0.601 54.511 54.000 -0.150 0.000 0.820 162 D CB 0.360 41.088 40.800 -0.120 0.000 1.243 162 D HN 0.256 nan 8.370 nan 0.000 0.456 163 T N -3.696 110.732 114.554 -0.210 0.000 3.182 163 T HA 0.146 4.511 4.350 0.025 0.000 0.277 163 T C 1.545 176.150 174.700 -0.158 0.000 1.013 163 T CA -0.033 61.971 62.100 -0.160 0.000 0.900 163 T CB 0.306 69.085 68.868 -0.148 0.000 1.098 163 T HN -0.191 nan 8.240 nan 0.000 0.543 164 T N 1.926 116.349 114.554 -0.219 0.000 2.699 164 T HA 0.087 4.452 4.350 0.025 0.000 0.268 164 T C -0.223 174.214 174.700 -0.439 0.000 1.036 164 T CA 1.340 63.288 62.100 -0.254 0.000 1.147 164 T CB -0.300 68.468 68.868 -0.166 0.000 0.862 164 T HN 0.481 nan 8.240 nan 0.000 0.446 165 F N -0.581 119.402 119.950 0.055 0.000 2.631 165 F HA 0.466 5.007 4.527 0.023 0.000 0.308 165 F C 0.070 175.878 175.800 0.014 0.000 1.097 165 F CA -1.394 56.630 58.000 0.040 0.000 0.952 165 F CB 1.607 40.601 39.000 -0.010 0.000 1.307 165 F HN -0.282 nan 8.300 nan 0.000 0.450 166 E N 0.209 120.556 120.200 0.245 0.000 3.099 166 E HA 0.462 4.827 4.350 0.025 0.000 0.259 166 E C -0.393 176.266 176.600 0.099 0.000 1.274 166 E CA -0.217 56.264 56.400 0.134 0.000 1.111 166 E CB 1.078 30.850 29.700 0.121 0.000 1.327 166 E HN 0.564 nan 8.360 nan 0.000 0.652 167 S N -0.375 115.368 115.700 0.072 0.000 2.624 167 S HA 0.313 4.797 4.470 0.025 0.000 0.263 167 S C 0.771 175.394 174.600 0.038 0.000 1.287 167 S CA -0.027 58.206 58.200 0.055 0.000 0.990 167 S CB 1.342 64.580 63.200 0.064 0.000 0.950 167 S HN 0.597 nan 8.310 nan 0.000 0.561 168 A N 0.632 123.469 122.820 0.028 0.000 1.901 168 A HA 0.370 4.705 4.320 0.025 0.000 0.210 168 A C 0.488 178.098 177.584 0.044 0.000 1.208 168 A CA 0.456 52.494 52.037 0.002 0.000 0.644 168 A CB 0.116 19.108 19.000 -0.014 0.000 0.863 168 A HN 0.597 nan 8.150 nan 0.000 0.454 169 V N 1.933 121.901 119.914 0.090 0.000 2.666 169 V HA 0.196 4.331 4.120 0.025 0.000 0.261 169 V C -1.803 174.376 176.094 0.142 0.000 0.892 169 V CA -0.980 61.390 62.300 0.116 0.000 0.937 169 V CB 0.719 32.622 31.823 0.133 0.000 1.063 169 V HN 0.298 nan 8.190 nan 0.000 0.494 170 D N 2.654 123.125 120.400 0.117 0.000 2.389 170 D HA 0.517 5.172 4.640 0.025 0.000 0.247 170 D C -0.152 176.215 176.300 0.111 0.000 1.128 170 D CA 0.524 54.590 54.000 0.109 0.000 0.884 170 D CB 1.641 42.485 40.800 0.073 0.000 1.194 170 D HN 0.353 nan 8.370 nan 0.000 0.441 171 I N 2.178 122.820 120.570 0.119 0.000 2.545 171 I HA 0.407 4.592 4.170 0.025 0.000 0.292 171 I C 0.006 176.176 176.117 0.088 0.000 1.040 171 I CA -0.753 60.612 61.300 0.108 0.000 1.068 171 I CB 1.685 39.764 38.000 0.132 0.000 1.251 171 I HN 0.310 nan 8.210 nan 0.000 0.424 172 K N 3.504 123.945 120.400 0.069 0.000 2.578 172 K HA 0.840 5.175 4.320 0.025 0.000 0.287 172 K C -0.072 176.555 176.600 0.044 0.000 1.010 172 K CA -0.570 55.749 56.287 0.053 0.000 0.889 172 K CB 1.427 33.950 32.500 0.038 0.000 1.514 172 K HN 0.777 nan 8.250 nan 0.000 0.424 173 G N 0.394 109.215 108.800 0.035 0.000 2.569 173 G HA2 -0.172 3.802 3.960 0.025 0.000 0.259 173 G HA3 -0.172 3.802 3.960 0.025 0.000 0.259 173 G C 0.423 175.341 174.900 0.030 0.000 1.263 173 G CA 0.116 45.233 45.100 0.029 0.000 0.928 173 G HN 1.410 nan 8.290 nan 0.000 0.572 174 A N -0.334 122.503 122.820 0.027 0.000 2.604 174 A HA 0.534 4.868 4.320 0.025 0.000 0.248 174 A C 1.311 178.914 177.584 0.031 0.000 1.466 174 A CA 1.309 53.361 52.037 0.025 0.000 1.222 174 A CB -0.609 18.404 19.000 0.021 0.000 0.945 174 A HN 1.498 nan 8.150 nan 0.000 0.600 175 S N 1.729 117.452 115.700 0.038 0.000 4.069 175 S HA 0.026 4.511 4.470 0.025 0.000 0.192 175 S C 1.027 175.647 174.600 0.034 0.000 1.441 175 S CA -0.508 57.719 58.200 0.045 0.000 0.994 175 S CB -0.428 62.806 63.200 0.056 0.000 1.456 175 S HN 0.661 nan 8.310 nan 0.000 0.458 176 N N 2.263 120.977 118.700 0.023 0.000 2.132 176 N HA -0.111 4.644 4.740 0.025 0.000 0.191 176 N C 0.884 176.389 175.510 -0.009 0.000 1.015 176 N CA 1.323 54.375 53.050 0.003 0.000 0.864 176 N CB -0.212 38.276 38.487 0.003 0.000 1.006 176 N HN 0.662 nan 8.380 nan 0.000 0.430 177 T N -2.134 112.434 114.554 0.023 0.000 2.937 177 T HA 0.682 5.047 4.350 0.025 0.000 0.297 177 T C -0.649 174.087 174.700 0.061 0.000 0.991 177 T CA -0.840 61.288 62.100 0.045 0.000 0.990 177 T CB 1.859 70.771 68.868 0.073 0.000 0.991 177 T HN -0.194 nan 8.240 nan 0.000 0.440 178 V N 2.289 122.243 119.914 0.066 0.000 2.971 178 V HA 0.729 4.864 4.120 0.025 0.000 0.309 178 V C -0.349 175.754 176.094 0.016 0.000 1.130 178 V CA -0.834 61.494 62.300 0.047 0.000 0.964 178 V CB 2.607 34.446 31.823 0.027 0.000 1.029 178 V HN 1.075 nan 8.190 nan 0.000 0.427 179 T N 2.803 117.370 114.554 0.022 0.000 2.840 179 T HA 0.567 4.932 4.350 0.025 0.000 0.287 179 T C -0.679 174.064 174.700 0.072 0.000 0.991 179 T CA -0.383 61.713 62.100 -0.007 0.000 0.964 179 T CB 1.538 70.354 68.868 -0.088 0.000 0.954 179 T HN 0.391 nan 8.240 nan 0.000 0.438 180 V N 4.297 124.130 119.914 -0.135 0.000 2.334 180 V HA 0.694 4.829 4.120 0.025 0.000 0.281 180 V C 0.022 176.016 176.094 -0.167 0.000 1.016 180 V CA -0.633 61.601 62.300 -0.110 0.000 0.832 180 V CB 0.906 32.620 31.823 -0.181 0.000 0.999 180 V HN 1.050 nan 8.190 nan 0.000 0.439 181 S N 2.855 118.461 115.700 -0.158 0.000 2.564 181 S HA 0.693 5.178 4.470 0.025 0.000 0.274 181 S C -0.499 173.980 174.600 -0.202 0.000 1.124 181 S CA -0.753 57.233 58.200 -0.358 0.000 0.869 181 S CB 1.091 63.907 63.200 -0.641 0.000 1.105 181 S HN 0.677 nan 8.310 nan 0.000 0.472 182 Y N -0.400 119.706 120.300 -0.324 0.000 3.617 182 Y HA -0.223 4.342 4.550 0.026 0.000 0.215 182 Y C 0.135 175.847 175.900 -0.312 0.000 1.178 182 Y CA 0.660 58.513 58.100 -0.412 0.000 1.517 182 Y CB -2.005 35.828 38.460 -1.046 0.000 1.457 182 Y HN 0.688 nan 8.280 nan 0.000 0.615 183 N N 0.257 118.883 118.700 -0.123 0.000 2.473 183 N HA 0.177 4.932 4.740 0.025 0.000 0.291 183 N C -0.812 174.688 175.510 -0.016 0.000 1.083 183 N CA -0.569 52.440 53.050 -0.069 0.000 0.951 183 N CB 0.981 39.398 38.487 -0.115 0.000 1.164 183 N HN 0.136 nan 8.380 nan 0.000 0.480 184 Y N 3.198 123.443 120.300 -0.092 0.000 2.595 184 Y HA 0.428 4.992 4.550 0.024 0.000 0.336 184 Y C -0.641 175.226 175.900 -0.055 0.000 0.996 184 Y CA -1.198 56.844 58.100 -0.097 0.000 1.260 184 Y CB -0.193 38.243 38.460 -0.040 0.000 1.108 184 Y HN 0.363 nan 8.280 nan 0.000 0.509 185 I N 7.906 128.387 120.570 -0.149 0.000 2.330 185 I HA 0.310 4.494 4.170 0.025 0.000 0.289 185 I C -0.863 175.148 176.117 -0.177 0.000 1.001 185 I CA -0.545 60.620 61.300 -0.224 0.000 1.193 185 I CB 0.735 38.606 38.000 -0.214 0.000 1.345 185 I HN 0.650 nan 8.210 nan 0.000 0.461 186 H N 2.325 121.171 119.070 -0.375 0.000 3.012 186 H HA 0.640 5.210 4.556 0.024 0.000 0.367 186 H C 0.348 175.557 175.328 -0.198 0.000 1.211 186 H CA -0.768 55.102 56.048 -0.297 0.000 1.139 186 H CB 1.644 31.114 29.762 -0.486 0.000 1.838 186 H HN 0.705 nan 8.280 nan 0.000 0.550 187 G N 0.588 109.343 108.800 -0.075 0.000 2.221 187 G HA2 -0.218 3.757 3.960 0.025 0.000 0.265 187 G HA3 -0.218 3.757 3.960 0.025 0.000 0.265 187 G C -0.522 174.251 174.900 -0.212 0.000 1.041 187 G CA 0.342 45.366 45.100 -0.127 0.000 0.807 187 G HN 0.640 nan 8.290 nan 0.000 0.502 188 V N 0.199 120.033 119.914 -0.133 0.000 2.448 188 V HA 0.426 4.561 4.120 0.025 0.000 0.295 188 V C 1.361 177.445 176.094 -0.016 0.000 1.025 188 V CA -0.042 62.189 62.300 -0.114 0.000 0.859 188 V CB 1.677 33.435 31.823 -0.109 0.000 0.988 188 V HN 0.336 nan 8.190 nan 0.000 0.431 189 K N 3.317 123.724 120.400 0.011 0.000 2.044 189 K HA 0.085 4.419 4.320 0.025 0.000 0.204 189 K C 0.343 176.962 176.600 0.031 0.000 1.049 189 K CA 1.029 57.335 56.287 0.032 0.000 0.945 189 K CB 0.216 32.743 32.500 0.045 0.000 0.724 189 K HN 0.529 nan 8.250 nan 0.000 0.440 190 K N 1.273 121.694 120.400 0.034 0.000 2.419 190 K HA 0.159 4.494 4.320 0.025 0.000 0.244 190 K C 0.567 177.197 176.600 0.050 0.000 1.045 190 K CA -0.444 55.866 56.287 0.039 0.000 1.004 190 K CB 2.038 34.558 32.500 0.033 0.000 1.376 190 K HN -0.134 nan 8.250 nan 0.000 0.460 191 V N 1.029 120.983 119.914 0.067 0.000 2.223 191 V HA -0.085 4.049 4.120 0.025 0.000 0.244 191 V C 1.024 177.186 176.094 0.114 0.000 1.045 191 V CA 1.526 63.887 62.300 0.101 0.000 1.000 191 V CB -0.208 31.719 31.823 0.173 0.000 0.635 191 V HN 0.888 nan 8.190 nan 0.000 0.445 192 G N -1.097 107.772 108.800 0.115 0.000 2.752 192 G HA2 0.539 4.514 3.960 0.025 0.000 0.298 192 G HA3 0.539 4.514 3.960 0.025 0.000 0.298 192 G C -1.412 173.563 174.900 0.125 0.000 1.434 192 G CA -0.689 44.493 45.100 0.137 0.000 1.004 192 G HN 0.152 nan 8.290 nan 0.000 0.560 193 L N 0.793 122.088 121.223 0.120 0.000 2.439 193 L HA 0.580 4.934 4.340 0.025 0.000 0.259 193 L C -0.245 176.717 176.870 0.152 0.000 1.129 193 L CA -0.616 54.291 54.840 0.112 0.000 0.803 193 L CB 1.600 43.709 42.059 0.084 0.000 1.161 193 L HN 0.552 nan 8.230 nan 0.000 0.462 194 D N 1.259 121.747 120.400 0.147 0.000 2.468 194 D HA 0.478 5.133 4.640 0.025 0.000 0.272 194 D C -0.485 175.887 176.300 0.120 0.000 1.221 194 D CA 0.078 54.180 54.000 0.170 0.000 0.860 194 D CB 0.665 41.604 40.800 0.231 0.000 1.190 194 D HN 0.719 nan 8.370 nan 0.000 0.509 195 G N 0.861 109.718 108.800 0.094 0.000 3.187 195 G HA2 0.012 3.987 3.960 0.025 0.000 0.682 195 G HA3 0.012 3.987 3.960 0.025 0.000 0.682 195 G C 0.744 175.679 174.900 0.058 0.000 1.266 195 G CA -0.106 45.035 45.100 0.069 0.000 0.902 195 G HN 0.507 nan 8.290 nan 0.000 0.589 196 S N -0.472 115.253 115.700 0.042 0.000 2.470 196 S HA 0.485 4.970 4.470 0.025 0.000 0.225 196 S C 1.285 175.900 174.600 0.025 0.000 1.006 196 S CA 1.525 59.743 58.200 0.029 0.000 0.934 196 S CB 0.002 63.211 63.200 0.016 0.000 0.778 196 S HN 2.355 nan 8.310 nan 0.000 0.517 197 S N -0.606 115.110 115.700 0.027 0.000 2.688 197 S HA 0.551 5.036 4.470 0.025 0.000 0.275 197 S C 0.536 175.152 174.600 0.026 0.000 1.175 197 S CA -0.216 57.997 58.200 0.022 0.000 0.818 197 S CB 0.923 64.130 63.200 0.012 0.000 1.157 197 S HN -0.012 nan 8.310 nan 0.000 0.482 198 S N 1.415 117.128 115.700 0.021 0.000 2.402 198 S HA -0.121 4.364 4.470 0.025 0.000 0.233 198 S C 1.894 176.501 174.600 0.012 0.000 1.030 198 S CA 1.826 60.036 58.200 0.017 0.000 1.003 198 S CB -0.690 62.514 63.200 0.008 0.000 0.813 198 S HN 0.986 nan 8.310 nan 0.000 0.477 199 S N 0.510 116.215 115.700 0.010 0.000 2.528 199 S HA 0.072 4.556 4.470 0.025 0.000 0.219 199 S C 0.490 175.097 174.600 0.011 0.000 0.985 199 S CA 0.159 58.363 58.200 0.007 0.000 0.914 199 S CB -0.153 63.049 63.200 0.003 0.000 0.776 199 S HN 0.319 nan 8.310 nan 0.000 0.526 200 D N 3.290 123.701 120.400 0.017 0.000 2.741 200 D HA 0.236 4.891 4.640 0.025 0.000 0.233 200 D C 0.036 176.354 176.300 0.029 0.000 1.160 200 D CA -0.077 53.936 54.000 0.022 0.000 1.003 200 D CB 0.010 40.824 40.800 0.024 0.000 1.064 200 D HN 0.453 nan 8.370 nan 0.000 0.503 201 T N -1.271 113.297 114.554 0.024 0.000 2.929 201 T HA 0.812 5.177 4.350 0.025 0.000 0.284 201 T C 0.738 175.452 174.700 0.022 0.000 1.014 201 T CA -0.039 62.077 62.100 0.028 0.000 1.051 201 T CB 1.973 70.853 68.868 0.020 0.000 1.028 201 T HN 0.367 nan 8.240 nan 0.000 0.485 202 G N 1.141 109.957 108.800 0.027 0.000 2.297 202 G HA2 0.299 4.274 3.960 0.025 0.000 0.209 202 G HA3 0.299 4.274 3.960 0.025 0.000 0.209 202 G C -0.909 173.999 174.900 0.013 0.000 1.267 202 G CA -0.459 44.647 45.100 0.011 0.000 1.127 202 G HN 1.061 nan 8.290 nan 0.000 0.498 203 R N -1.441 119.050 120.500 -0.014 0.000 3.337 203 R HA -0.142 4.212 4.340 0.025 0.000 0.490 203 R C -0.715 175.534 176.300 -0.085 0.000 0.830 203 R CA 0.884 56.966 56.100 -0.030 0.000 1.485 203 R CB -1.007 29.304 30.300 0.018 0.000 2.108 203 R HN 0.819 nan 8.270 nan 0.000 0.519 204 N N 1.340 119.930 118.700 -0.183 0.000 2.524 204 N HA 0.400 5.155 4.740 0.025 0.000 0.261 204 N C -0.788 174.604 175.510 -0.197 0.000 0.998 204 N CA -0.715 52.054 53.050 -0.469 0.000 0.915 204 N CB 1.056 38.879 38.487 -1.108 0.000 1.187 204 N HN 0.170 nan 8.380 nan 0.000 0.507 205 I N 1.320 121.960 120.570 0.116 0.000 2.603 205 I HA 0.422 4.607 4.170 0.025 0.000 0.300 205 I C 0.215 176.607 176.117 0.460 0.000 1.017 205 I CA -0.598 60.843 61.300 0.235 0.000 1.098 205 I CB 1.604 39.682 38.000 0.131 0.000 1.279 205 I HN 0.316 nan 8.210 nan 0.000 0.437 206 T N 5.352 120.028 114.554 0.204 0.000 2.809 206 T HA 0.516 4.881 4.350 0.025 0.000 0.284 206 T C -0.933 173.707 174.700 -0.100 0.000 0.992 206 T CA -0.311 61.891 62.100 0.170 0.000 0.957 206 T CB 0.581 69.481 68.868 0.053 0.000 0.942 206 T HN 0.198 nan 8.240 nan 0.000 0.439 207 Y N 3.706 124.072 120.300 0.109 0.000 2.402 207 Y HA 0.455 5.021 4.550 0.027 0.000 0.332 207 Y C 0.546 176.375 175.900 -0.118 0.000 0.960 207 Y CA -1.028 57.094 58.100 0.037 0.000 1.228 207 Y CB 0.489 39.038 38.460 0.148 0.000 1.120 207 Y HN 0.782 nan 8.280 nan 0.000 0.491 208 H N -1.532 117.389 119.070 -0.248 0.000 2.717 208 H HA 0.520 5.090 4.556 0.024 0.000 0.366 208 H C -0.653 174.389 175.328 -0.477 0.000 1.132 208 H CA -1.731 53.941 56.048 -0.626 0.000 1.180 208 H CB 0.830 29.814 29.762 -1.296 0.000 1.678 208 H HN 0.652 nan 8.280 nan 0.000 0.537 209 H N -0.197 118.591 119.070 -0.470 0.000 2.820 209 H HA -0.189 4.382 4.556 0.025 0.000 0.295 209 H C -0.711 174.283 175.328 -0.558 0.000 1.187 209 H CA 0.905 56.570 56.048 -0.638 0.000 1.144 209 H CB -1.581 27.387 29.762 -1.323 0.000 1.354 209 H HN 0.742 nan 8.280 nan 0.000 0.395 210 N N 0.713 119.235 118.700 -0.298 0.000 2.473 210 N HA 0.167 4.922 4.740 0.025 0.000 0.291 210 N C -0.617 174.762 175.510 -0.218 0.000 1.083 210 N CA -0.464 52.406 53.050 -0.302 0.000 0.951 210 N CB 1.262 39.500 38.487 -0.416 0.000 1.164 210 N HN 0.165 nan 8.380 nan 0.000 0.480 211 Y N 3.185 123.300 120.300 -0.307 0.000 2.417 211 Y HA 0.315 4.879 4.550 0.023 0.000 0.336 211 Y C -1.388 174.467 175.900 -0.075 0.000 0.961 211 Y CA -1.434 56.577 58.100 -0.149 0.000 1.215 211 Y CB -0.320 38.069 38.460 -0.119 0.000 1.120 211 Y HN 0.356 nan 8.280 nan 0.000 0.499 212 Y N 4.673 125.082 120.300 0.182 0.000 2.328 212 Y HA 0.390 4.956 4.550 0.026 0.000 0.337 212 Y C 0.079 176.030 175.900 0.085 0.000 1.008 212 Y CA -0.628 57.515 58.100 0.073 0.000 1.129 212 Y CB 1.401 39.919 38.460 0.096 0.000 1.185 212 Y HN 0.623 nan 8.280 nan 0.000 0.476 213 N N 2.055 120.837 118.700 0.136 0.000 2.397 213 N HA 0.270 5.024 4.740 0.025 0.000 0.291 213 N C -1.744 173.834 175.510 0.114 0.000 1.065 213 N CA -0.509 52.613 53.050 0.120 0.000 0.884 213 N CB 1.121 39.610 38.487 0.003 0.000 1.551 213 N HN 0.603 nan 8.380 nan 0.000 0.487 214 D N 1.660 122.132 120.400 0.120 0.000 2.956 214 D HA -0.153 4.501 4.640 0.025 0.000 0.240 214 D C -1.335 175.013 176.300 0.079 0.000 1.141 214 D CA 1.283 55.338 54.000 0.092 0.000 0.820 214 D CB -0.851 40.000 40.800 0.084 0.000 0.988 214 D HN 0.359 nan 8.370 nan 0.000 0.417 215 V N -0.374 119.595 119.914 0.092 0.000 2.789 215 V HA 0.628 4.763 4.120 0.025 0.000 0.311 215 V C 1.012 177.141 176.094 0.058 0.000 1.073 215 V CA -0.391 61.959 62.300 0.082 0.000 0.921 215 V CB 1.928 33.838 31.823 0.144 0.000 1.009 215 V HN 0.159 nan 8.190 nan 0.000 0.426 216 N N 2.545 121.270 118.700 0.041 0.000 2.251 216 N HA 0.473 5.228 4.740 0.025 0.000 0.181 216 N C 0.354 175.875 175.510 0.018 0.000 1.019 216 N CA 1.304 54.370 53.050 0.026 0.000 0.862 216 N CB 0.342 38.842 38.487 0.021 0.000 0.992 216 N HN 1.296 nan 8.380 nan 0.000 0.429 217 A N -1.310 121.525 122.820 0.025 0.000 2.483 217 A HA 0.624 4.959 4.320 0.025 0.000 0.294 217 A C -1.181 176.416 177.584 0.022 0.000 1.077 217 A CA -0.664 51.385 52.037 0.020 0.000 0.633 217 A CB 0.557 19.589 19.000 0.053 0.000 1.318 217 A HN 0.238 nan 8.150 nan 0.000 0.455 218 R N -0.785 119.725 120.500 0.017 0.000 3.055 218 R HA -0.118 4.237 4.340 0.025 0.000 0.265 218 R C -0.920 175.363 176.300 -0.028 0.000 0.947 218 R CA 0.916 57.026 56.100 0.016 0.000 0.652 218 R CB -2.296 28.034 30.300 0.051 0.000 1.367 218 R HN 0.581 nan 8.270 nan 0.000 0.441 219 L N 0.197 121.349 121.223 -0.119 0.000 3.141 219 L HA 0.351 4.706 4.340 0.025 0.000 0.263 219 L C -1.721 174.923 176.870 -0.377 0.000 1.312 219 L CA -1.407 53.288 54.840 -0.241 0.000 1.012 219 L CB 0.218 42.060 42.059 -0.361 0.000 1.408 219 L HN 0.152 nan 8.230 nan 0.000 0.559 220 P HA 0.202 nan 4.420 nan 0.000 0.289 220 P C -0.819 176.462 177.300 -0.031 0.000 1.300 220 P CA -0.722 62.280 63.100 -0.164 0.000 0.828 220 P CB 2.321 33.956 31.700 -0.109 0.000 1.235 221 L N 0.771 122.020 121.223 0.042 0.000 2.282 221 L HA 0.283 4.638 4.340 0.025 0.000 0.287 221 L C 0.372 177.301 176.870 0.099 0.000 1.075 221 L CA -0.433 54.454 54.840 0.078 0.000 0.839 221 L CB -0.041 42.075 42.059 0.096 0.000 1.219 221 L HN 0.365 nan 8.230 nan 0.000 0.434 222 Q N 5.573 125.438 119.800 0.108 0.000 2.256 222 Q HA 0.362 4.717 4.340 0.025 0.000 0.254 222 Q C -0.968 175.106 176.000 0.125 0.000 0.916 222 Q CA -0.580 55.305 55.803 0.136 0.000 0.932 222 Q CB 0.996 29.831 28.738 0.162 0.000 1.207 222 Q HN 0.620 nan 8.270 nan 0.000 0.426 223 R N 3.095 123.663 120.500 0.113 0.000 2.407 223 R HA 0.426 4.781 4.340 0.025 0.000 0.298 223 R C -0.183 176.163 176.300 0.077 0.000 1.166 223 R CA 0.252 56.405 56.100 0.088 0.000 1.006 223 R CB 1.396 31.739 30.300 0.072 0.000 1.145 223 R HN 1.050 nan 8.270 nan 0.000 0.538 224 G N 1.767 110.612 108.800 0.074 0.000 2.698 224 G HA2 -0.044 3.931 3.960 0.025 0.000 0.233 224 G HA3 -0.044 3.931 3.960 0.025 0.000 0.233 224 G C 0.379 175.319 174.900 0.068 0.000 1.352 224 G CA -0.354 44.780 45.100 0.057 0.000 0.879 224 G HN 1.026 nan 8.290 nan 0.000 0.567 225 G N -1.810 107.011 108.800 0.035 0.000 2.633 225 G HA2 0.124 4.098 3.960 0.025 0.000 0.263 225 G HA3 0.124 4.098 3.960 0.025 0.000 0.263 225 G C 0.089 175.017 174.900 0.047 0.000 1.310 225 G CA 0.430 45.540 45.100 0.017 0.000 0.914 225 G HN 1.666 nan 8.290 nan 0.000 0.569 226 L N -0.982 120.259 121.223 0.031 0.000 2.346 226 L HA 0.719 5.074 4.340 0.025 0.000 0.274 226 L C -0.104 176.984 176.870 0.362 0.000 1.007 226 L CA -1.141 53.792 54.840 0.154 0.000 0.818 226 L CB 2.165 44.181 42.059 -0.072 0.000 1.284 226 L HN 0.471 nan 8.230 nan 0.000 0.424 227 V N 1.378 121.672 119.914 0.633 0.000 2.524 227 V HA 0.253 4.388 4.120 0.025 0.000 0.297 227 V C -0.834 175.645 176.094 0.642 0.000 1.035 227 V CA -0.472 62.197 62.300 0.616 0.000 0.867 227 V CB 1.763 33.865 31.823 0.466 0.000 1.004 227 V HN 0.715 nan 8.190 nan 0.000 0.426 228 H N 4.552 123.955 119.070 0.556 0.000 2.623 228 H HA 0.728 5.298 4.556 0.024 0.000 0.299 228 H C -0.261 175.269 175.328 0.338 0.000 1.052 228 H CA -0.531 55.681 56.048 0.275 0.000 1.231 228 H CB 1.290 31.221 29.762 0.281 0.000 1.389 228 H HN 0.772 nan 8.280 nan 0.000 0.469 229 A N 6.241 129.258 122.820 0.329 0.000 2.277 229 A HA 0.365 4.700 4.320 0.025 0.000 0.318 229 A C -1.510 176.198 177.584 0.207 0.000 1.339 229 A CA -0.622 51.567 52.037 0.254 0.000 0.875 229 A CB -0.208 18.972 19.000 0.299 0.000 1.158 229 A HN 0.749 nan 8.150 nan 0.000 0.514 230 Y N -0.099 120.143 120.300 -0.095 0.000 2.512 230 Y HA 0.573 5.137 4.550 0.024 0.000 0.348 230 Y C 0.140 175.921 175.900 -0.199 0.000 0.990 230 Y CA -1.273 56.765 58.100 -0.103 0.000 1.033 230 Y CB 0.952 39.324 38.460 -0.146 0.000 1.259 230 Y HN 0.775 nan 8.280 nan 0.000 0.461 231 N N 1.318 119.974 118.700 -0.073 0.000 2.714 231 N HA -0.269 4.486 4.740 0.025 0.000 0.250 231 N C -1.127 174.147 175.510 -0.393 0.000 1.117 231 N CA 0.617 53.477 53.050 -0.317 0.000 0.719 231 N CB -0.630 37.413 38.487 -0.741 0.000 1.081 231 N HN 0.704 nan 8.380 nan 0.000 0.557 232 N N 0.829 119.342 118.700 -0.311 0.000 2.508 232 N HA 0.390 5.144 4.740 0.025 0.000 0.285 232 N C -0.567 174.682 175.510 -0.434 0.000 1.144 232 N CA -0.327 52.471 53.050 -0.420 0.000 0.978 232 N CB 1.650 39.759 38.487 -0.629 0.000 1.180 232 N HN 0.063 nan 8.380 nan 0.000 0.484 233 L N 2.596 123.610 121.223 -0.348 0.000 2.295 233 L HA 0.365 4.719 4.340 0.025 0.000 0.281 233 L C -1.613 175.228 176.870 -0.049 0.000 1.018 233 L CA -0.587 54.157 54.840 -0.161 0.000 0.841 233 L CB -0.113 41.819 42.059 -0.211 0.000 1.218 233 L HN 0.360 nan 8.230 nan 0.000 0.424 234 Y N 3.270 123.603 120.300 0.053 0.000 2.417 234 Y HA 0.616 5.181 4.550 0.026 0.000 0.336 234 Y C 0.580 176.581 175.900 0.167 0.000 0.961 234 Y CA -0.618 57.529 58.100 0.077 0.000 1.215 234 Y CB 1.312 39.694 38.460 -0.130 0.000 1.120 234 Y HN 0.631 nan 8.280 nan 0.000 0.499 235 T N 0.094 114.863 114.554 0.359 0.000 2.893 235 T HA 0.388 4.753 4.350 0.025 0.000 0.293 235 T C -0.407 174.427 174.700 0.223 0.000 1.027 235 T CA -1.165 61.109 62.100 0.290 0.000 0.988 235 T CB 1.288 70.333 68.868 0.295 0.000 1.043 235 T HN 0.642 nan 8.240 nan 0.000 0.461 236 N N 1.160 119.959 118.700 0.165 0.000 2.708 236 N HA -0.125 4.630 4.740 0.025 0.000 0.255 236 N C -0.788 174.779 175.510 0.096 0.000 1.046 236 N CA 0.346 53.464 53.050 0.115 0.000 0.715 236 N CB -1.050 37.506 38.487 0.115 0.000 0.895 236 N HN 0.773 nan 8.380 nan 0.000 0.545 237 I N 1.081 121.693 120.570 0.069 0.000 2.301 237 I HA 0.058 4.243 4.170 0.025 0.000 0.292 237 I C 1.845 177.956 176.117 -0.009 0.000 1.046 237 I CA -0.177 61.142 61.300 0.031 0.000 1.282 237 I CB 1.053 39.052 38.000 -0.003 0.000 1.409 237 I HN 0.194 nan 8.210 nan 0.000 0.484 238 T N 0.608 115.164 114.554 0.004 0.000 3.107 238 T HA 0.192 4.556 4.350 0.025 0.000 0.249 238 T C 1.127 175.815 174.700 -0.021 0.000 1.096 238 T CA 0.477 62.574 62.100 -0.005 0.000 1.012 238 T CB 0.440 69.319 68.868 0.018 0.000 0.977 238 T HN 0.726 nan 8.240 nan 0.000 0.527 239 G N 1.025 109.808 108.800 -0.027 0.000 2.604 239 G HA2 0.499 4.474 3.960 0.025 0.000 0.202 239 G HA3 0.499 4.474 3.960 0.025 0.000 0.202 239 G C 0.088 174.960 174.900 -0.046 0.000 1.212 239 G CA 0.311 45.400 45.100 -0.019 0.000 0.627 239 G HN 0.881 nan 8.290 nan 0.000 0.850 240 S N -1.483 114.187 115.700 -0.051 0.000 2.587 240 S HA 0.708 5.193 4.470 0.025 0.000 0.269 240 S C 0.104 174.635 174.600 -0.114 0.000 1.154 240 S CA 0.125 58.268 58.200 -0.096 0.000 0.824 240 S CB 1.362 64.529 63.200 -0.056 0.000 1.118 240 S HN 0.940 nan 8.310 nan 0.000 0.462 241 G N 0.177 108.871 108.800 -0.176 0.000 3.374 241 G HA2 0.531 4.506 3.960 0.025 0.000 0.200 241 G HA3 0.531 4.506 3.960 0.025 0.000 0.200 241 G C -0.745 174.033 174.900 -0.203 0.000 1.801 241 G CA -0.811 44.154 45.100 -0.225 0.000 0.842 241 G HN 0.642 nan 8.290 nan 0.000 0.688 242 L N 1.756 122.831 121.223 -0.246 0.000 2.410 242 L HA 0.296 4.651 4.340 0.025 0.000 0.273 242 L C -0.107 176.696 176.870 -0.112 0.000 1.144 242 L CA -0.163 54.574 54.840 -0.171 0.000 0.863 242 L CB 0.595 42.557 42.059 -0.161 0.000 1.140 242 L HN 0.272 nan 8.230 nan 0.000 0.463 243 N N 2.704 121.388 118.700 -0.027 0.000 2.564 243 N HA 0.292 5.047 4.740 0.025 0.000 0.248 243 N C -1.313 174.266 175.510 0.114 0.000 0.986 243 N CA -0.389 52.684 53.050 0.037 0.000 0.921 243 N CB 1.362 39.875 38.487 0.043 0.000 1.136 243 N HN 0.231 nan 8.380 nan 0.000 0.509 244 V N 4.659 124.695 119.914 0.203 0.000 2.334 244 V HA 0.481 4.615 4.120 0.025 0.000 0.267 244 V C 0.624 176.854 176.094 0.227 0.000 1.040 244 V CA -0.474 61.974 62.300 0.247 0.000 0.866 244 V CB 0.027 32.071 31.823 0.368 0.000 1.019 244 V HN 0.461 nan 8.190 nan 0.000 0.468 245 R N 2.627 123.226 120.500 0.164 0.000 2.939 245 R HA 0.595 4.949 4.340 0.025 0.000 0.254 245 R C -0.408 175.941 176.300 0.081 0.000 1.123 245 R CA -0.991 55.184 56.100 0.124 0.000 1.020 245 R CB 0.678 31.046 30.300 0.113 0.000 1.206 245 R HN 0.430 nan 8.270 nan 0.000 0.491 246 Q N 1.960 121.781 119.800 0.034 0.000 2.435 246 Q HA -0.289 4.066 4.340 0.025 0.000 0.312 246 Q C -0.798 175.213 176.000 0.017 0.000 1.333 246 Q CA 0.741 56.550 55.803 0.009 0.000 0.883 246 Q CB -1.834 26.916 28.738 0.020 0.000 1.170 246 Q HN 0.901 nan 8.270 nan 0.000 0.443 247 N N -2.792 115.918 118.700 0.017 0.000 2.714 247 N HA -0.192 4.563 4.740 0.025 0.000 0.250 247 N C 0.568 176.105 175.510 0.045 0.000 1.117 247 N CA 1.337 54.400 53.050 0.021 0.000 0.719 247 N CB -1.119 37.366 38.487 -0.004 0.000 1.081 247 N HN 0.625 nan 8.380 nan 0.000 0.557 248 G N -0.078 108.770 108.800 0.081 0.000 2.606 248 G HA2 0.382 4.357 3.960 0.025 0.000 0.252 248 G HA3 0.382 4.357 3.960 0.025 0.000 0.252 248 G C -0.065 174.924 174.900 0.148 0.000 1.206 248 G CA -0.226 44.941 45.100 0.112 0.000 0.861 248 G HN 0.227 nan 8.290 nan 0.000 0.561 249 Q N -0.747 119.171 119.800 0.196 0.000 2.353 249 Q HA 0.602 4.957 4.340 0.025 0.000 0.268 249 Q C -0.575 175.736 176.000 0.519 0.000 1.045 249 Q CA -0.729 55.252 55.803 0.296 0.000 0.811 249 Q CB 2.458 31.327 28.738 0.219 0.000 1.305 249 Q HN 0.697 nan 8.270 nan 0.000 0.447 250 A N 2.104 125.210 122.820 0.477 0.000 2.386 250 A HA 0.716 5.051 4.320 0.025 0.000 0.311 250 A C -1.629 175.943 177.584 -0.020 0.000 1.068 250 A CA -0.597 51.644 52.037 0.339 0.000 0.743 250 A CB 1.216 20.385 19.000 0.281 0.000 1.258 250 A HN 0.562 nan 8.150 nan 0.000 0.429 251 L N 3.276 124.168 121.223 -0.550 0.000 2.324 251 L HA 0.577 4.931 4.340 0.025 0.000 0.274 251 L C -1.130 175.689 176.870 -0.087 0.000 1.012 251 L CA -0.146 54.315 54.840 -0.632 0.000 0.859 251 L CB 0.402 41.590 42.059 -1.451 0.000 1.224 251 L HN 0.548 nan 8.230 nan 0.000 0.429 252 I N 4.812 125.399 120.570 0.028 0.000 2.282 252 I HA 0.326 4.511 4.170 0.025 0.000 0.290 252 I C -0.026 176.214 176.117 0.205 0.000 1.090 252 I CA -0.188 61.206 61.300 0.156 0.000 1.231 252 I CB 0.670 38.734 38.000 0.105 0.000 1.434 252 I HN 0.622 nan 8.210 nan 0.000 0.487 253 E N 6.591 126.950 120.200 0.264 0.000 2.176 253 E HA 0.273 4.638 4.350 0.025 0.000 0.267 253 E C -0.472 176.291 176.600 0.271 0.000 0.893 253 E CA -0.620 55.939 56.400 0.266 0.000 0.761 253 E CB 0.826 30.699 29.700 0.288 0.000 1.133 253 E HN 0.534 nan 8.360 nan 0.000 0.409 254 N N 2.779 121.620 118.700 0.235 0.000 2.727 254 N HA -0.187 4.568 4.740 0.025 0.000 0.249 254 N C -1.361 174.243 175.510 0.157 0.000 1.048 254 N CA 0.905 54.070 53.050 0.192 0.000 0.714 254 N CB -1.253 37.337 38.487 0.170 0.000 0.959 254 N HN 0.557 nan 8.380 nan 0.000 0.544 255 N N -0.525 118.278 118.700 0.171 0.000 2.485 255 N HA 0.412 5.167 4.740 0.025 0.000 0.280 255 N C -0.628 174.894 175.510 0.021 0.000 1.205 255 N CA -0.273 52.795 53.050 0.029 0.000 0.959 255 N CB 1.129 39.577 38.487 -0.065 0.000 1.206 255 N HN 0.230 nan 8.380 nan 0.000 0.545 256 W N 2.133 123.277 121.300 -0.260 0.000 2.475 256 W HA 0.432 5.108 4.660 0.025 0.000 0.320 256 W C -1.931 174.455 176.519 -0.222 0.000 1.022 256 W CA -0.629 56.598 57.345 -0.196 0.000 1.240 256 W CB 0.280 29.632 29.460 -0.179 0.000 1.328 256 W HN 0.356 nan 8.180 nan 0.000 0.439 257 F N 3.953 123.786 119.950 -0.196 0.000 2.443 257 F HA 0.465 5.008 4.527 0.026 0.000 0.335 257 F C 0.215 175.923 175.800 -0.154 0.000 1.104 257 F CA -0.643 57.328 58.000 -0.048 0.000 1.013 257 F CB 1.884 40.795 39.000 -0.148 0.000 1.136 257 F HN 0.272 nan 8.300 nan 0.000 0.470 258 E N 2.096 122.448 120.200 0.254 0.000 2.388 258 E HA 0.227 4.592 4.350 0.025 0.000 0.289 258 E C -1.269 175.451 176.600 0.201 0.000 0.944 258 E CA -0.806 55.748 56.400 0.257 0.000 0.792 258 E CB 1.177 31.149 29.700 0.453 0.000 1.239 258 E HN 0.630 nan 8.360 nan 0.000 0.412 259 K N 0.445 120.926 120.400 0.136 0.000 3.257 259 K HA -0.202 4.133 4.320 0.025 0.000 0.270 259 K C -1.143 175.476 176.600 0.031 0.000 0.984 259 K CA 0.841 57.172 56.287 0.074 0.000 0.739 259 K CB -1.484 31.077 32.500 0.101 0.000 1.351 259 K HN 0.405 nan 8.250 nan 0.000 0.463 260 A N 1.127 123.923 122.820 -0.039 0.000 2.355 260 A HA 0.739 5.073 4.320 0.025 0.000 0.317 260 A C -0.143 177.265 177.584 -0.294 0.000 1.094 260 A CA -0.763 51.206 52.037 -0.112 0.000 0.764 260 A CB 0.921 19.886 19.000 -0.059 0.000 1.230 260 A HN 0.305 nan 8.150 nan 0.000 0.448 261 I N 2.227 122.627 120.570 -0.283 0.000 2.354 261 I HA 0.235 4.420 4.170 0.025 0.000 0.292 261 I C -0.179 175.665 176.117 -0.454 0.000 0.989 261 I CA -0.617 60.457 61.300 -0.377 0.000 1.188 261 I CB 1.115 38.987 38.000 -0.213 0.000 1.342 261 I HN 0.735 nan 8.210 nan 0.000 0.457 262 N N 5.674 123.931 118.700 -0.738 0.000 2.714 262 N HA -0.143 4.612 4.740 0.025 0.000 0.253 262 N C -1.723 173.472 175.510 -0.524 0.000 1.024 262 N CA 0.267 52.944 53.050 -0.622 0.000 0.726 262 N CB -0.783 37.586 38.487 -0.197 0.000 0.908 262 N HN 0.496 nan 8.380 nan 0.000 0.542 263 P HA -0.150 nan 4.420 nan 0.000 0.216 263 P C 0.454 177.514 177.300 -0.401 0.000 1.150 263 P CA 1.244 64.053 63.100 -0.485 0.000 0.843 263 P CB 0.443 31.776 31.700 -0.612 0.000 0.787 264 V N -1.283 118.439 119.914 -0.319 0.000 2.577 264 V HA 0.564 4.699 4.120 0.025 0.000 0.303 264 V C -0.017 175.809 176.094 -0.447 0.000 1.042 264 V CA -0.254 61.714 62.300 -0.553 0.000 0.872 264 V CB 1.894 33.119 31.823 -0.996 0.000 0.998 264 V HN 0.090 nan 8.190 nan 0.000 0.423 265 T N 2.234 116.547 114.554 -0.402 0.000 2.693 265 T HA 0.589 4.954 4.350 0.025 0.000 0.304 265 T C -1.635 173.198 174.700 0.221 0.000 1.471 265 T CA -0.176 61.907 62.100 -0.029 0.000 0.993 265 T CB 2.022 70.918 68.868 0.048 0.000 1.554 265 T HN 0.722 nan 8.240 nan 0.000 0.496 266 S N 0.827 116.707 115.700 0.300 0.000 2.511 266 S HA 0.589 5.073 4.470 0.025 0.000 0.233 266 S C -0.817 173.938 174.600 0.257 0.000 1.104 266 S CA -0.724 57.672 58.200 0.326 0.000 1.129 266 S CB -0.100 63.368 63.200 0.447 0.000 1.159 266 S HN 0.844 nan 8.310 nan 0.000 0.451 267 R N 2.138 122.661 120.500 0.039 0.000 2.869 267 R HA 0.654 5.009 4.340 0.025 0.000 0.263 267 R C -0.703 175.500 176.300 -0.162 0.000 1.066 267 R CA -0.868 55.158 56.100 -0.124 0.000 0.960 267 R CB 0.227 30.188 30.300 -0.565 0.000 1.221 267 R HN 0.349 nan 8.270 nan 0.000 0.474 268 Y N -2.209 118.182 120.300 0.150 0.000 4.936 268 Y HA -0.244 4.320 4.550 0.022 0.000 0.266 268 Y C 0.241 176.185 175.900 0.073 0.000 0.909 268 Y CA 1.127 59.281 58.100 0.089 0.000 1.828 268 Y CB -2.079 36.415 38.460 0.056 0.000 1.283 268 Y HN 0.780 nan 8.280 nan 0.000 0.511 269 D N -1.235 119.283 120.400 0.196 0.000 2.463 269 D HA 0.375 5.029 4.640 0.025 0.000 0.237 269 D C 2.189 178.511 176.300 0.037 0.000 1.013 269 D CA 1.778 55.828 54.000 0.083 0.000 0.910 269 D CB 0.033 40.838 40.800 0.009 0.000 1.080 269 D HN 0.419 nan 8.370 nan 0.000 0.498 270 G N 1.476 110.318 108.800 0.071 0.000 2.176 270 G HA2 -0.262 3.713 3.960 0.025 0.000 0.253 270 G HA3 -0.262 3.713 3.960 0.025 0.000 0.253 270 G C 0.368 175.157 174.900 -0.186 0.000 0.979 270 G CA 0.921 46.065 45.100 0.074 0.000 0.641 270 G HN 0.542 nan 8.290 nan 0.000 0.530 271 K N -2.058 118.013 120.400 -0.549 0.000 2.614 271 K HA 0.535 4.870 4.320 0.025 0.000 0.293 271 K C -0.040 176.045 176.600 -0.859 0.000 1.045 271 K CA -0.422 55.399 56.287 -0.776 0.000 0.880 271 K CB 0.027 32.335 32.500 -0.320 0.000 1.552 271 K HN 0.209 nan 8.250 nan 0.000 0.404 272 N N 0.096 118.431 118.700 -0.608 0.000 2.727 272 N HA -0.165 4.590 4.740 0.025 0.000 0.249 272 N C -1.102 174.247 175.510 -0.269 0.000 1.048 272 N CA 0.982 53.834 53.050 -0.330 0.000 0.714 272 N CB -1.503 36.873 38.487 -0.185 0.000 0.959 272 N HN 0.429 nan 8.380 nan 0.000 0.544 273 F N 0.645 120.581 119.950 -0.023 0.000 2.607 273 F HA 0.276 4.819 4.527 0.027 0.000 0.374 273 F C 2.000 177.770 175.800 -0.051 0.000 1.104 273 F CA 0.278 58.260 58.000 -0.031 0.000 1.296 273 F CB 0.232 39.188 39.000 -0.073 0.000 1.085 273 F HN 0.085 nan 8.300 nan 0.000 0.584 274 G N 0.718 109.619 108.800 0.168 0.000 2.588 274 G HA2 0.555 4.529 3.960 0.025 0.000 0.281 274 G HA3 0.555 4.529 3.960 0.025 0.000 0.281 274 G C -0.524 174.353 174.900 -0.038 0.000 1.236 274 G CA -0.397 44.760 45.100 0.095 0.000 0.969 274 G HN 0.771 nan 8.290 nan 0.000 0.504 275 T N -2.704 111.831 114.554 -0.032 0.000 2.930 275 T HA 0.704 5.069 4.350 0.025 0.000 0.290 275 T C -1.178 173.542 174.700 0.033 0.000 1.052 275 T CA -0.833 61.137 62.100 -0.217 0.000 1.017 275 T CB 1.841 70.622 68.868 -0.146 0.000 1.137 275 T HN 1.027 nan 8.240 nan 0.000 0.511 276 W N -0.288 121.009 121.300 -0.005 0.000 3.138 276 W HA 0.717 5.391 4.660 0.023 0.000 0.331 276 W C -2.220 174.255 176.519 -0.073 0.000 1.166 276 W CA -1.449 55.873 57.345 -0.039 0.000 1.212 276 W CB 0.829 30.224 29.460 -0.109 0.000 1.399 276 W HN 0.500 nan 8.180 nan 0.000 0.514 277 V N 4.303 124.327 119.914 0.183 0.000 2.357 277 V HA 0.420 4.554 4.120 0.025 0.000 0.284 277 V C -0.082 176.037 176.094 0.043 0.000 1.018 277 V CA -0.862 61.486 62.300 0.080 0.000 0.841 277 V CB 0.899 32.752 31.823 0.051 0.000 0.991 277 V HN 0.583 nan 8.190 nan 0.000 0.437 278 L N 6.211 127.438 121.223 0.008 0.000 2.309 278 L HA 0.754 5.109 4.340 0.025 0.000 0.282 278 L C -0.163 176.742 176.870 0.058 0.000 1.036 278 L CA -0.428 54.385 54.840 -0.046 0.000 0.806 278 L CB 1.441 43.296 42.059 -0.340 0.000 1.220 278 L HN 0.750 nan 8.230 nan 0.000 0.429 279 K N 1.096 121.576 120.400 0.133 0.000 2.580 279 K HA 0.508 4.843 4.320 0.025 0.000 0.258 279 K C 0.145 176.855 176.600 0.183 0.000 0.936 279 K CA -0.272 56.103 56.287 0.147 0.000 0.852 279 K CB 1.581 34.138 32.500 0.096 0.000 1.329 279 K HN 0.605 nan 8.250 nan 0.000 0.430 280 G N 1.892 110.797 108.800 0.175 0.000 2.175 280 G HA2 -0.290 3.685 3.960 0.025 0.000 0.265 280 G HA3 -0.290 3.685 3.960 0.025 0.000 0.265 280 G C -0.336 174.676 174.900 0.185 0.000 0.979 280 G CA 0.450 45.646 45.100 0.159 0.000 0.663 280 G HN 0.728 nan 8.290 nan 0.000 0.533 281 N N 0.590 119.446 118.700 0.261 0.000 2.317 281 N HA 0.109 4.864 4.740 0.025 0.000 0.245 281 N C 1.642 177.201 175.510 0.082 0.000 1.294 281 N CA 0.198 53.413 53.050 0.275 0.000 0.924 281 N CB 0.155 38.982 38.487 0.567 0.000 1.186 281 N HN 0.415 nan 8.380 nan 0.000 0.495 282 N N 0.519 119.142 118.700 -0.129 0.000 2.244 282 N HA -0.091 4.663 4.740 0.025 0.000 0.183 282 N C 0.427 175.724 175.510 -0.354 0.000 1.016 282 N CA 0.880 53.648 53.050 -0.471 0.000 0.866 282 N CB -0.101 37.510 38.487 -1.461 0.000 0.980 282 N HN 0.467 nan 8.380 nan 0.000 0.430 283 I N 1.597 121.960 120.570 -0.346 0.000 2.371 283 I HA 0.072 4.257 4.170 0.025 0.000 0.290 283 I C 1.010 176.888 176.117 -0.399 0.000 1.028 283 I CA -0.206 60.794 61.300 -0.499 0.000 1.345 283 I CB 1.528 38.866 38.000 -1.104 0.000 1.407 283 I HN 0.154 nan 8.210 nan 0.000 0.501 284 T N 1.710 116.104 114.554 -0.267 0.000 2.955 284 T HA 0.230 4.595 4.350 0.025 0.000 0.251 284 T C 0.303 175.020 174.700 0.029 0.000 1.002 284 T CA -0.194 61.909 62.100 0.005 0.000 0.970 284 T CB 0.301 69.187 68.868 0.031 0.000 1.091 284 T HN 0.664 nan 8.240 nan 0.000 0.495 285 K N -0.022 120.244 120.400 -0.224 0.000 2.578 285 K HA 0.476 4.811 4.320 0.025 0.000 0.287 285 K C -3.048 173.202 176.600 -0.583 0.000 1.010 285 K CA -1.851 54.316 56.287 -0.200 0.000 0.889 285 K CB 1.008 33.431 32.500 -0.128 0.000 1.514 285 K HN -0.400 nan 8.250 nan 0.000 0.424 286 P HA -0.116 nan 4.420 nan 0.000 0.225 286 P C 0.794 177.557 177.300 -0.895 0.000 1.148 286 P CA 1.508 63.822 63.100 -1.310 0.000 0.779 286 P CB 0.051 31.437 31.700 -0.523 0.000 0.780 287 A N -0.459 122.073 122.820 -0.481 0.000 2.119 287 A HA -0.125 4.210 4.320 0.025 0.000 0.217 287 A C 1.727 179.143 177.584 -0.280 0.000 1.153 287 A CA 1.301 53.167 52.037 -0.285 0.000 0.692 287 A CB -0.807 18.083 19.000 -0.183 0.000 0.799 287 A HN 0.073 nan 8.150 nan 0.000 0.458 288 D N -0.825 119.356 120.400 -0.366 0.000 2.347 288 D HA -0.006 4.649 4.640 0.025 0.000 0.213 288 D C 1.176 177.416 176.300 -0.100 0.000 0.985 288 D CA 0.337 54.186 54.000 -0.251 0.000 0.879 288 D CB -0.210 40.487 40.800 -0.171 0.000 0.919 288 D HN 0.365 nan 8.370 nan 0.000 0.526 289 F N 2.204 122.082 119.950 -0.120 0.000 2.046 289 F HA -0.216 4.325 4.527 0.023 0.000 0.297 289 F C 2.793 178.538 175.800 -0.092 0.000 1.123 289 F CA 0.993 58.949 58.000 -0.073 0.000 1.199 289 F CB -1.542 37.480 39.000 0.036 0.000 0.972 289 F HN -0.013 nan 8.300 nan 0.000 0.474 290 S N -0.804 114.961 115.700 0.108 0.000 2.383 290 S HA -0.215 4.270 4.470 0.025 0.000 0.229 290 S C 1.944 176.492 174.600 -0.086 0.000 1.030 290 S CA 1.852 60.060 58.200 0.013 0.000 1.002 290 S CB -1.377 61.819 63.200 -0.006 0.000 0.829 290 S HN 0.411 nan 8.310 nan 0.000 0.467 291 T N 0.793 115.212 114.554 -0.225 0.000 2.720 291 T HA -0.065 4.299 4.350 0.025 0.000 0.268 291 T C 0.713 175.083 174.700 -0.551 0.000 1.037 291 T CA 1.548 63.362 62.100 -0.476 0.000 1.144 291 T CB -0.471 67.933 68.868 -0.774 0.000 0.864 291 T HN 0.617 nan 8.240 nan 0.000 0.444 292 Y N 1.003 121.292 120.300 -0.017 0.000 2.658 292 Y HA 0.435 4.999 4.550 0.024 0.000 0.276 292 Y C 1.061 176.960 175.900 -0.001 0.000 1.167 292 Y CA -1.322 56.770 58.100 -0.013 0.000 1.230 292 Y CB -0.651 37.739 38.460 -0.117 0.000 1.144 292 Y HN 0.011 nan 8.280 nan 0.000 0.529 293 S N 0.872 116.618 115.700 0.076 0.000 3.559 293 S HA -0.151 4.334 4.470 0.025 0.000 0.369 293 S C -0.033 174.547 174.600 -0.034 0.000 0.987 293 S CA 0.184 58.403 58.200 0.031 0.000 1.187 293 S CB -1.556 61.672 63.200 0.047 0.000 0.914 293 S HN 0.238 nan 8.310 nan 0.000 0.480 294 I N 1.741 122.270 120.570 -0.069 0.000 2.371 294 I HA 0.377 4.562 4.170 0.025 0.000 0.290 294 I C 1.002 176.852 176.117 -0.444 0.000 1.028 294 I CA 0.396 61.505 61.300 -0.320 0.000 1.345 294 I CB 0.842 38.609 38.000 -0.388 0.000 1.407 294 I HN 0.127 nan 8.210 nan 0.000 0.501 295 T N 5.513 119.687 114.554 -0.632 0.000 2.907 295 T HA 0.618 4.983 4.350 0.025 0.000 0.292 295 T C -1.249 172.917 174.700 -0.889 0.000 1.043 295 T CA -0.370 61.416 62.100 -0.524 0.000 1.003 295 T CB 1.457 70.173 68.868 -0.253 0.000 1.084 295 T HN 0.422 nan 8.240 nan 0.000 0.483 296 W N 1.009 122.212 121.300 -0.162 0.000 2.936 296 W HA 0.609 5.274 4.660 0.007 0.000 0.338 296 W C 0.140 176.601 176.519 -0.096 0.000 1.121 296 W CA -0.674 56.584 57.345 -0.144 0.000 1.209 296 W CB 1.739 31.121 29.460 -0.129 0.000 1.420 296 W HN 0.775 nan 8.180 nan 0.000 0.516 297 T N -1.169 113.455 114.554 0.118 0.000 2.865 297 T HA 0.894 5.259 4.350 0.025 0.000 0.294 297 T C -0.443 174.189 174.700 -0.113 0.000 1.119 297 T CA -0.851 61.253 62.100 0.007 0.000 1.007 297 T CB 1.577 70.416 68.868 -0.048 0.000 1.225 297 T HN 0.642 nan 8.240 nan 0.000 0.515 298 A N 0.223 122.938 122.820 -0.174 0.000 2.298 298 A HA 0.851 5.186 4.320 0.025 0.000 0.302 298 A C -0.561 176.702 177.584 -0.536 0.000 1.177 298 A CA -0.461 51.313 52.037 -0.437 0.000 0.912 298 A CB 0.670 19.664 19.000 -0.011 0.000 1.331 298 A HN 1.017 nan 8.150 nan 0.000 0.504 299 D N -3.079 116.977 120.400 -0.573 0.000 2.596 299 D HA 0.421 5.076 4.640 0.025 0.000 0.234 299 D C 1.005 177.344 176.300 0.064 0.000 1.181 299 D CA 0.399 54.285 54.000 -0.191 0.000 0.856 299 D CB 1.523 42.207 40.800 -0.194 0.000 1.498 299 D HN 0.480 nan 8.370 nan 0.000 0.446 300 T N -1.114 113.499 114.554 0.099 0.000 3.007 300 T HA 0.079 4.444 4.350 0.025 0.000 0.270 300 T C 0.634 175.424 174.700 0.150 0.000 1.107 300 T CA 0.824 62.992 62.100 0.113 0.000 1.118 300 T CB -0.083 68.835 68.868 0.083 0.000 0.889 300 T HN 0.205 nan 8.240 nan 0.000 0.506 301 K N 1.315 121.836 120.400 0.201 0.000 2.281 301 K HA 0.515 4.850 4.320 0.025 0.000 0.242 301 K C -3.031 173.768 176.600 0.331 0.000 0.971 301 K CA -2.797 53.622 56.287 0.219 0.000 0.834 301 K CB 1.422 34.043 32.500 0.201 0.000 1.181 301 K HN -0.100 nan 8.250 nan 0.000 0.435 302 P HA -0.090 nan 4.420 nan 0.000 0.264 302 P C -1.466 176.094 177.300 0.433 0.000 1.183 302 P CA 0.578 63.844 63.100 0.277 0.000 0.763 302 P CB 0.108 32.006 31.700 0.331 0.000 0.807 303 Y N -0.164 120.158 120.300 0.037 0.000 2.670 303 Y HA 0.744 5.307 4.550 0.022 0.000 0.334 303 Y C -1.677 173.962 175.900 -0.436 0.000 1.185 303 Y CA -1.530 56.518 58.100 -0.088 0.000 1.053 303 Y CB 0.772 39.221 38.460 -0.019 0.000 1.298 303 Y HN 0.021 nan 8.280 nan 0.000 0.459 304 V N 2.431 122.163 119.914 -0.304 0.000 2.443 304 V HA 0.388 4.522 4.120 0.025 0.000 0.293 304 V C -0.837 175.354 176.094 0.161 0.000 1.021 304 V CA -0.867 61.262 62.300 -0.285 0.000 0.848 304 V CB 1.233 32.767 31.823 -0.481 0.000 0.998 304 V HN 0.903 nan 8.190 nan 0.000 0.424 305 N N 2.154 120.909 118.700 0.092 0.000 2.472 305 N HA 0.612 5.367 4.740 0.025 0.000 0.289 305 N C 0.358 175.779 175.510 -0.148 0.000 1.156 305 N CA -0.443 52.597 53.050 -0.017 0.000 0.940 305 N CB 1.885 40.245 38.487 -0.211 0.000 1.200 305 N HN 0.764 nan 8.380 nan 0.000 0.511 306 A N 0.904 123.469 122.820 -0.425 0.000 2.734 306 A HA 0.051 4.386 4.320 0.025 0.000 0.279 306 A C 0.346 177.671 177.584 -0.432 0.000 1.386 306 A CA -0.320 51.589 52.037 -0.214 0.000 0.987 306 A CB -0.634 18.092 19.000 -0.457 0.000 1.041 306 A HN 0.767 nan 8.150 nan 0.000 0.569 307 D N -0.701 119.143 120.400 -0.926 0.000 2.350 307 D HA -0.094 4.561 4.640 0.025 0.000 0.216 307 D C 1.315 177.639 176.300 0.040 0.000 0.968 307 D CA 1.468 54.993 54.000 -0.790 0.000 0.894 307 D CB -0.244 39.969 40.800 -0.978 0.000 0.909 307 D HN 0.271 nan 8.370 nan 0.000 0.520 308 S N -1.207 114.517 115.700 0.039 0.000 2.486 308 S HA -0.009 4.475 4.470 0.025 0.000 0.220 308 S C 0.373 175.118 174.600 0.241 0.000 1.011 308 S CA -0.261 57.996 58.200 0.095 0.000 0.921 308 S CB -0.403 62.808 63.200 0.018 0.000 0.785 308 S HN 0.457 nan 8.310 nan 0.000 0.517 309 W N 3.556 124.913 121.300 0.095 0.000 5.721 309 W HA -0.262 4.411 4.660 0.022 0.000 0.406 309 W C -0.883 175.695 176.519 0.098 0.000 1.576 309 W CA 1.096 58.516 57.345 0.124 0.000 0.977 309 W CB -1.876 27.660 29.460 0.126 0.000 2.771 309 W HN 0.319 nan 8.180 nan 0.000 1.435 310 T N -1.062 113.498 114.554 0.011 0.000 2.900 310 T HA 0.588 4.952 4.350 0.025 0.000 0.295 310 T C 0.278 174.972 174.700 -0.010 0.000 1.044 310 T CA -0.562 61.536 62.100 -0.005 0.000 0.995 310 T CB 1.720 70.592 68.868 0.008 0.000 1.072 310 T HN 0.055 nan 8.240 nan 0.000 0.473 311 S N 1.770 117.455 115.700 -0.024 0.000 2.552 311 S HA 0.252 4.736 4.470 0.025 0.000 0.289 311 S C 1.476 175.974 174.600 -0.170 0.000 1.304 311 S CA -0.065 58.113 58.200 -0.036 0.000 1.063 311 S CB 0.476 63.665 63.200 -0.019 0.000 0.848 311 S HN 0.995 nan 8.310 nan 0.000 0.499 312 T N -0.722 113.598 114.554 -0.389 0.000 3.092 312 T HA 0.544 4.909 4.350 0.025 0.000 0.258 312 T C 0.653 175.162 174.700 -0.319 0.000 1.031 312 T CA 0.102 61.920 62.100 -0.469 0.000 0.925 312 T CB 0.133 68.462 68.868 -0.899 0.000 1.036 312 T HN 0.823 nan 8.240 nan 0.000 0.544 313 G N 0.916 109.598 108.800 -0.197 0.000 2.428 313 G HA2 0.500 4.475 3.960 0.025 0.000 0.305 313 G HA3 0.500 4.475 3.960 0.025 0.000 0.305 313 G C -0.809 174.080 174.900 -0.019 0.000 1.260 313 G CA -0.111 44.928 45.100 -0.101 0.000 0.853 313 G HN 0.549 nan 8.290 nan 0.000 0.480 314 T N -2.654 111.915 114.554 0.025 0.000 2.870 314 T HA 0.831 5.196 4.350 0.025 0.000 0.277 314 T C -1.214 173.603 174.700 0.196 0.000 1.000 314 T CA -0.804 61.345 62.100 0.081 0.000 0.982 314 T CB 2.294 71.186 68.868 0.040 0.000 1.249 314 T HN 1.254 nan 8.240 nan 0.000 0.589 315 F N 0.833 120.785 119.950 0.005 0.000 2.622 315 F HA 0.550 5.093 4.527 0.025 0.000 0.318 315 F C -2.711 173.092 175.800 0.005 0.000 1.135 315 F CA -1.669 56.341 58.000 0.018 0.000 1.015 315 F CB 1.256 40.269 39.000 0.023 0.000 1.275 315 F HN 0.537 nan 8.300 nan 0.000 0.457 316 P HA 0.207 nan 4.420 nan 0.000 0.270 316 P C -0.816 176.475 177.300 -0.016 0.000 1.223 316 P CA -0.321 62.691 63.100 -0.147 0.000 0.785 316 P CB 0.415 31.976 31.700 -0.232 0.000 0.923 317 T N -1.540 113.019 114.554 0.007 0.000 2.867 317 T HA 0.107 4.472 4.350 0.025 0.000 0.297 317 T C 0.354 175.062 174.700 0.014 0.000 0.989 317 T CA -0.722 61.394 62.100 0.027 0.000 1.159 317 T CB -0.248 68.625 68.868 0.009 0.000 0.928 317 T HN 0.116 nan 8.240 nan 0.000 0.538 318 V N 4.476 124.376 119.914 -0.022 0.000 2.475 318 V HA 0.201 4.335 4.120 0.025 0.000 0.292 318 V C 1.753 177.721 176.094 -0.209 0.000 1.003 318 V CA 0.596 62.775 62.300 -0.202 0.000 1.120 318 V CB -0.544 30.984 31.823 -0.493 0.000 0.937 318 V HN 1.203 nan 8.190 nan 0.000 0.476 319 A N 5.857 128.612 122.820 -0.110 0.000 1.902 319 A HA -0.066 4.269 4.320 0.025 0.000 0.217 319 A C 0.932 178.546 177.584 0.050 0.000 1.181 319 A CA 1.389 53.449 52.037 0.039 0.000 0.623 319 A CB -0.395 18.738 19.000 0.222 0.000 0.818 319 A HN 0.898 nan 8.150 nan 0.000 0.443 320 Y N -1.443 118.878 120.300 0.036 0.000 2.344 320 Y HA 0.565 5.129 4.550 0.024 0.000 0.330 320 Y C 0.138 176.106 175.900 0.113 0.000 1.330 320 Y CA -1.479 56.646 58.100 0.042 0.000 1.479 320 Y CB 0.088 38.537 38.460 -0.019 0.000 1.428 320 Y HN 0.098 nan 8.280 nan 0.000 0.544 321 N N 0.396 119.287 118.700 0.318 0.000 2.479 321 N HA 0.379 5.134 4.740 0.025 0.000 0.285 321 N C -1.900 173.833 175.510 0.372 0.000 1.075 321 N CA -0.555 52.629 53.050 0.223 0.000 0.967 321 N CB 0.772 39.334 38.487 0.125 0.000 1.137 321 N HN 0.650 nan 8.380 nan 0.000 0.472 322 Y N -1.271 119.044 120.300 0.025 0.000 2.521 322 Y HA 0.439 5.003 4.550 0.025 0.000 0.328 322 Y C -1.741 174.118 175.900 -0.067 0.000 1.151 322 Y CA -1.125 56.975 58.100 0.000 0.000 1.054 322 Y CB 0.773 39.188 38.460 -0.076 0.000 1.338 322 Y HN 0.200 nan 8.280 nan 0.000 0.453 323 S N 5.598 121.259 115.700 -0.066 0.000 2.542 323 S HA 0.432 4.917 4.470 0.025 0.000 0.245 323 S C -2.817 171.806 174.600 0.038 0.000 1.325 323 S CA -1.046 57.074 58.200 -0.133 0.000 1.176 323 S CB 0.668 63.840 63.200 -0.046 0.000 1.045 323 S HN 0.578 nan 8.310 nan 0.000 0.481 324 P HA 0.257 nan 4.420 nan 0.000 0.275 324 P C 0.251 177.619 177.300 0.114 0.000 1.228 324 P CA -0.372 62.833 63.100 0.175 0.000 0.786 324 P CB 0.813 32.605 31.700 0.154 0.000 0.927 325 V N 0.245 120.246 119.914 0.146 0.000 3.369 325 V HA 0.523 4.658 4.120 0.025 0.000 0.309 325 V C 0.654 176.798 176.094 0.083 0.000 1.069 325 V CA -0.636 61.719 62.300 0.092 0.000 1.042 325 V CB 0.427 32.299 31.823 0.080 0.000 1.192 325 V HN 0.746 nan 8.190 nan 0.000 0.447 326 S N 0.538 116.282 115.700 0.072 0.000 2.600 326 S HA 0.510 4.995 4.470 0.025 0.000 0.265 326 S C 1.271 175.940 174.600 0.115 0.000 1.325 326 S CA -0.002 58.252 58.200 0.091 0.000 1.002 326 S CB 0.943 64.195 63.200 0.086 0.000 0.921 326 S HN 1.767 nan 8.310 nan 0.000 0.554 327 A N 0.857 123.774 122.820 0.162 0.000 1.933 327 A HA -0.118 4.217 4.320 0.025 0.000 0.218 327 A C 2.240 180.051 177.584 0.379 0.000 1.175 327 A CA 1.899 54.087 52.037 0.251 0.000 0.628 327 A CB -1.247 17.892 19.000 0.233 0.000 0.814 327 A HN 0.897 nan 8.150 nan 0.000 0.444 328 Q N -0.557 119.440 119.800 0.329 0.000 2.170 328 Q HA -0.159 4.195 4.340 0.025 0.000 0.203 328 Q C 2.001 177.985 176.000 -0.028 0.000 0.976 328 Q CA 1.943 57.874 55.803 0.213 0.000 0.858 328 Q CB -1.018 27.845 28.738 0.208 0.000 0.907 328 Q HN 0.632 nan 8.270 nan 0.000 0.433 329 c N -0.900 117.709 118.600 0.016 0.000 2.450 329 c HA -0.015 4.570 4.570 0.025 0.000 0.279 329 c C 2.579 176.623 174.090 -0.076 0.000 1.335 329 c CA 0.937 57.248 56.329 -0.029 0.000 1.749 329 c CB -1.177 41.335 42.510 0.004 0.000 1.963 329 c HN 0.590 nan 8.230 nan 0.000 0.501 330 V N 0.659 120.535 119.914 -0.063 0.000 2.427 330 V HA -0.074 4.061 4.120 0.025 0.000 0.248 330 V C 2.502 178.444 176.094 -0.254 0.000 1.051 330 V CA 2.633 64.865 62.300 -0.114 0.000 1.048 330 V CB -0.983 30.789 31.823 -0.085 0.000 0.666 330 V HN 0.489 nan 8.190 nan 0.000 0.456 331 K N 1.094 121.261 120.400 -0.388 0.000 2.057 331 K HA -0.174 4.161 4.320 0.025 0.000 0.207 331 K C 1.761 178.041 176.600 -0.534 0.000 1.049 331 K CA 2.414 58.243 56.287 -0.763 0.000 0.931 331 K CB -0.725 30.779 32.500 -1.660 0.000 0.714 331 K HN 0.628 nan 8.250 nan 0.000 0.440 332 D N -0.318 119.859 120.400 -0.372 0.000 2.120 332 D HA -0.060 4.595 4.640 0.025 0.000 0.202 332 D C 1.647 177.857 176.300 -0.151 0.000 0.972 332 D CA 1.090 54.949 54.000 -0.236 0.000 0.837 332 D CB 0.027 40.735 40.800 -0.152 0.000 0.989 332 D HN 0.054 nan 8.370 nan 0.000 0.469 333 K N 0.078 120.420 120.400 -0.096 0.000 2.276 333 K HA 0.127 4.462 4.320 0.025 0.000 0.198 333 K C 1.733 178.401 176.600 0.114 0.000 1.052 333 K CA -0.140 56.171 56.287 0.040 0.000 0.984 333 K CB -0.399 32.139 32.500 0.064 0.000 0.836 333 K HN -0.059 nan 8.250 nan 0.000 0.490 334 L N 1.737 122.937 121.223 -0.038 0.000 2.013 334 L HA -0.124 4.231 4.340 0.025 0.000 0.212 334 L C -1.273 175.574 176.870 -0.039 0.000 1.073 334 L CA 1.993 56.823 54.840 -0.016 0.000 0.753 334 L CB -1.120 40.841 42.059 -0.163 0.000 0.890 334 L HN 0.095 nan 8.230 nan 0.000 0.432 335 P HA -0.112 nan 4.420 nan 0.000 0.222 335 P C 1.113 178.346 177.300 -0.112 0.000 1.142 335 P CA 1.653 64.582 63.100 -0.285 0.000 0.788 335 P CB -0.265 31.210 31.700 -0.375 0.000 0.767 336 G N -3.643 105.134 108.800 -0.038 0.000 3.126 336 G HA2 -0.040 3.935 3.960 0.025 0.000 0.224 336 G HA3 -0.040 3.935 3.960 0.025 0.000 0.224 336 G C 0.573 175.335 174.900 -0.229 0.000 1.142 336 G CA 0.116 45.130 45.100 -0.143 0.000 0.759 336 G HN 0.230 nan 8.290 nan 0.000 0.550 337 Y N 0.301 120.638 120.300 0.061 0.000 2.535 337 Y HA 0.521 5.085 4.550 0.024 0.000 0.264 337 Y C 1.692 177.757 175.900 0.276 0.000 1.087 337 Y CA -0.488 57.709 58.100 0.162 0.000 1.285 337 Y CB 0.417 39.020 38.460 0.237 0.000 1.200 337 Y HN 0.168 nan 8.280 nan 0.000 0.514 338 A N 0.727 123.758 122.820 0.352 0.000 2.340 338 A HA 0.625 4.960 4.320 0.025 0.000 0.268 338 A C 0.900 178.601 177.584 0.195 0.000 1.100 338 A CA 0.517 52.701 52.037 0.244 0.000 0.803 338 A CB -0.417 18.682 19.000 0.165 0.000 1.043 338 A HN 0.634 nan 8.150 nan 0.000 0.488 339 G N -0.800 108.125 108.800 0.209 0.000 2.610 339 G HA2 0.287 4.262 3.960 0.025 0.000 0.304 339 G HA3 0.287 4.262 3.960 0.025 0.000 0.304 339 G C -0.041 174.975 174.900 0.194 0.000 1.309 339 G CA -0.018 45.211 45.100 0.215 0.000 0.906 339 G HN 2.302 nan 8.290 nan 0.000 0.521 340 V N -1.718 118.271 119.914 0.125 0.000 2.785 340 V HA 0.802 4.937 4.120 0.025 0.000 0.300 340 V C 1.689 177.797 176.094 0.023 0.000 1.062 340 V CA 0.868 63.206 62.300 0.064 0.000 1.029 340 V CB 0.834 32.688 31.823 0.052 0.000 1.024 340 V HN 3.065 nan 8.190 nan 0.000 0.477 341 G N 2.689 111.477 108.800 -0.020 0.000 2.148 341 G HA2 -0.215 3.760 3.960 0.025 0.000 0.254 341 G HA3 -0.215 3.760 3.960 0.025 0.000 0.254 341 G C 0.397 175.254 174.900 -0.072 0.000 0.981 341 G CA 0.397 45.470 45.100 -0.045 0.000 0.670 341 G HN 0.813 nan 8.290 nan 0.000 0.528 342 K N 0.235 120.583 120.400 -0.086 0.000 2.397 342 K HA 0.229 4.564 4.320 0.025 0.000 0.202 342 K C 1.051 177.531 176.600 -0.201 0.000 1.022 342 K CA -0.189 56.023 56.287 -0.125 0.000 1.141 342 K CB -0.228 32.247 32.500 -0.042 0.000 0.857 342 K HN 0.487 nan 8.250 nan 0.000 0.514 343 N N 1.022 119.602 118.700 -0.200 0.000 2.693 343 N HA -0.208 4.547 4.740 0.025 0.000 0.249 343 N C -0.591 174.722 175.510 -0.328 0.000 1.119 343 N CA 0.872 53.795 53.050 -0.213 0.000 0.717 343 N CB -1.433 36.965 38.487 -0.148 0.000 1.071 343 N HN 0.301 nan 8.380 nan 0.000 0.555 344 L N -4.890 115.967 121.223 -0.610 0.000 4.089 344 L HA -0.289 4.066 4.340 0.025 0.000 0.408 344 L C 0.496 176.919 176.870 -0.745 0.000 1.184 344 L CA 0.476 54.669 54.840 -1.078 0.000 0.947 344 L CB -2.461 39.272 42.059 -0.542 0.000 2.066 344 L HN 0.420 nan 8.230 nan 0.000 0.851 345 A N 0.780 123.332 122.820 -0.447 0.000 2.488 345 A HA 0.499 4.834 4.320 0.025 0.000 0.249 345 A C 0.984 178.585 177.584 0.029 0.000 1.083 345 A CA 0.881 52.865 52.037 -0.088 0.000 0.768 345 A CB 0.173 19.154 19.000 -0.032 0.000 1.017 345 A HN 0.409 nan 8.150 nan 0.000 0.496 346 T N 0.784 115.337 114.554 -0.002 0.000 2.859 346 T HA 0.519 4.884 4.350 0.025 0.000 0.281 346 T C -0.354 174.294 174.700 -0.086 0.000 1.005 346 T CA -0.752 61.251 62.100 -0.162 0.000 1.025 346 T CB 1.121 69.933 68.868 -0.094 0.000 0.977 346 T HN 0.641 nan 8.240 nan 0.000 0.458 347 L N 3.203 124.271 121.223 -0.258 0.000 2.283 347 L HA 0.542 4.896 4.340 0.025 0.000 0.287 347 L C 0.319 177.098 176.870 -0.151 0.000 1.073 347 L CA 0.471 54.975 54.840 -0.560 0.000 0.822 347 L CB 0.450 42.167 42.059 -0.570 0.000 1.186 347 L HN 1.028 nan 8.230 nan 0.000 0.436 348 T N 1.514 116.003 114.554 -0.108 0.000 2.912 348 T HA 0.326 4.690 4.350 0.025 0.000 0.288 348 T C 1.232 175.931 174.700 -0.001 0.000 1.030 348 T CA 0.032 62.131 62.100 -0.002 0.000 1.020 348 T CB 1.275 70.155 68.868 0.020 0.000 1.056 348 T HN 0.762 nan 8.240 nan 0.000 0.480 349 S N 2.036 117.751 115.700 0.024 0.000 2.493 349 S HA -0.116 4.369 4.470 0.025 0.000 0.243 349 S C 1.788 176.399 174.600 0.018 0.000 0.991 349 S CA 1.657 59.870 58.200 0.021 0.000 0.957 349 S CB -0.896 62.319 63.200 0.024 0.000 0.756 349 S HN 0.802 nan 8.310 nan 0.000 0.521 350 T N 2.360 116.926 114.554 0.020 0.000 2.788 350 T HA 0.105 4.470 4.350 0.025 0.000 0.268 350 T C 1.963 176.683 174.700 0.033 0.000 1.044 350 T CA 1.335 63.451 62.100 0.026 0.000 1.139 350 T CB -0.528 68.358 68.868 0.030 0.000 0.867 350 T HN 0.670 nan 8.240 nan 0.000 0.454 351 A N 0.072 122.914 122.820 0.036 0.000 2.218 351 A HA 0.230 4.564 4.320 0.025 0.000 0.209 351 A C 1.244 178.856 177.584 0.046 0.000 1.168 351 A CA -0.238 51.837 52.037 0.064 0.000 0.804 351 A CB -0.619 18.452 19.000 0.118 0.000 0.834 351 A HN 0.521 nan 8.150 nan 0.000 0.482 352 c N 0.028 118.641 118.600 0.022 0.000 2.652 352 c HA 0.665 5.250 4.570 0.025 0.000 0.412 352 c C 0.872 174.973 174.090 0.019 0.000 1.294 352 c CA 0.563 56.902 56.329 0.016 0.000 2.127 352 c CB 0.318 42.836 42.510 0.014 0.000 2.691 352 c HN 0.867 nan 8.230 nan 0.000 0.615 353 K N 0.000 120.408 120.400 0.013 0.000 2.780 353 K HA 0.000 4.335 4.320 0.025 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543