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 2dda_1_A DATA FIRST_RESID 4 DATA SEQUENCE KNYQKEIVDK HNALRRSVKP TARNMLQMKW NSRAAQNAKR WANRcTFAHS DATA SEQUENCE PPNKRTVGKL RcGENIFMSS QPFPWSGVVQ AWYDEIKNFV YGIGAKPPGS DATA SEQUENCE VIGHYTQVVW YKSYLIGcAS AKcSSSKYLY VcQYcPAGNI RGSIATPYKS DATA SEQUENCE GPPcADcPSA cVNKLcTNPc KRNNDFSNcK SLAKKSKcQT EWIKKKcPAS DATA SEQUENCE cFcHNKII 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.680 176.600 0.133 0.000 0.988 4 K CA 0.000 56.340 56.287 0.088 0.000 0.838 4 K CB 0.000 32.560 32.500 0.101 0.000 1.064 5 N N 3.922 122.670 118.700 0.080 0.000 2.602 5 N HA 0.023 4.763 4.740 -0.000 0.000 0.238 5 N C 0.717 176.223 175.510 -0.006 0.000 1.084 5 N CA -0.065 53.004 53.050 0.030 0.000 0.952 5 N CB 0.423 38.854 38.487 -0.094 0.000 1.244 5 N HN 0.629 nan 8.380 nan 0.000 0.512 6 Y N 2.959 123.216 120.300 -0.073 0.000 2.315 6 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 6 Y C 1.737 177.425 175.900 -0.353 0.000 1.154 6 Y CA 1.133 59.177 58.100 -0.094 0.000 1.229 6 Y CB -0.403 38.083 38.460 0.044 0.000 0.980 6 Y HN 0.474 nan 8.280 nan 0.000 0.540 7 Q N 1.112 120.152 119.800 -1.267 0.000 1.990 7 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 7 Q C 2.325 177.915 176.000 -0.683 0.000 0.980 7 Q CA 1.852 56.728 55.803 -1.545 0.000 0.832 7 Q CB -0.277 27.234 28.738 -2.045 0.000 0.897 7 Q HN 0.620 nan 8.270 nan 0.000 0.427 8 K N 1.102 121.224 120.400 -0.463 0.000 2.044 8 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 8 K C 2.031 178.563 176.600 -0.113 0.000 1.049 8 K CA 1.872 58.028 56.287 -0.217 0.000 0.927 8 K CB -0.064 32.339 32.500 -0.161 0.000 0.713 8 K HN 0.027 nan 8.250 nan 0.000 0.443 9 E N 0.873 121.017 120.200 -0.093 0.000 2.085 9 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 9 E C 1.844 178.471 176.600 0.045 0.000 0.994 9 E CA 1.761 58.165 56.400 0.007 0.000 0.801 9 E CB -0.206 29.538 29.700 0.074 0.000 0.743 9 E HN 0.500 nan 8.360 nan 0.000 0.453 10 I N -0.460 120.105 120.570 -0.009 0.000 2.252 10 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 10 I C 2.188 178.438 176.117 0.222 0.000 1.102 10 I CA 0.751 62.107 61.300 0.095 0.000 1.385 10 I CB -0.135 37.821 38.000 -0.073 0.000 1.064 10 I HN 0.059 nan 8.210 nan 0.000 0.414 11 V N 0.605 120.580 119.914 0.103 0.000 2.379 11 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 11 V C 1.979 178.147 176.094 0.124 0.000 1.044 11 V CA 1.851 64.221 62.300 0.116 0.000 1.036 11 V CB -0.610 31.257 31.823 0.075 0.000 0.664 11 V HN 0.368 nan 8.190 nan 0.000 0.453 12 D N -0.065 120.379 120.400 0.075 0.000 2.117 12 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 12 D C 2.137 178.477 176.300 0.067 0.000 0.982 12 D CA 1.217 55.251 54.000 0.057 0.000 0.828 12 D CB -0.191 40.624 40.800 0.025 0.000 0.967 12 D HN 0.292 nan 8.370 nan 0.000 0.464 13 K N 0.137 120.587 120.400 0.083 0.000 2.026 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 13 K C 1.928 178.550 176.600 0.036 0.000 1.048 13 K CA 1.432 57.742 56.287 0.037 0.000 0.929 13 K CB -0.439 32.077 32.500 0.027 0.000 0.713 13 K HN 0.197 nan 8.250 nan 0.000 0.439 14 H N -0.072 119.048 119.070 0.083 0.000 2.290 14 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 14 H C 1.817 177.190 175.328 0.075 0.000 1.087 14 H CA 2.109 58.229 56.048 0.120 0.000 1.291 14 H CB -0.132 29.726 29.762 0.160 0.000 1.369 14 H HN 0.278 nan 8.280 nan 0.000 0.492 15 N N 0.062 118.875 118.700 0.188 0.000 2.120 15 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 15 N C 1.961 177.498 175.510 0.046 0.000 1.024 15 N CA 1.151 54.265 53.050 0.107 0.000 0.852 15 N CB -0.502 38.035 38.487 0.084 0.000 1.003 15 N HN 0.408 nan 8.380 nan 0.000 0.424 16 A N 0.962 123.795 122.820 0.022 0.000 1.933 16 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 16 A C 2.349 179.894 177.584 -0.065 0.000 1.175 16 A CA 0.871 52.896 52.037 -0.020 0.000 0.628 16 A CB -0.654 18.329 19.000 -0.028 0.000 0.814 16 A HN 0.231 nan 8.150 nan 0.000 0.444 17 L N -1.388 119.775 121.223 -0.100 0.000 2.093 17 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 17 L C 2.824 179.661 176.870 -0.054 0.000 1.085 17 L CA 1.315 56.033 54.840 -0.202 0.000 0.755 17 L CB -0.383 41.474 42.059 -0.336 0.000 0.904 17 L HN 0.327 nan 8.230 nan 0.000 0.435 18 R N 0.196 120.701 120.500 0.008 0.000 2.090 18 R HA -0.103 4.237 4.340 -0.000 0.000 0.228 18 R C 2.317 178.586 176.300 -0.052 0.000 1.110 18 R CA 1.135 57.242 56.100 0.011 0.000 0.973 18 R CB -0.156 30.179 30.300 0.058 0.000 0.869 18 R HN 0.415 nan 8.270 nan 0.000 0.440 19 R N -0.481 119.999 120.500 -0.033 0.000 2.299 19 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 19 R C 0.682 176.955 176.300 -0.046 0.000 0.971 19 R CA 1.093 57.167 56.100 -0.043 0.000 1.030 19 R CB 0.306 30.594 30.300 -0.021 0.000 0.932 19 R HN -0.087 nan 8.270 nan 0.000 0.477 20 S N 0.950 116.627 115.700 -0.038 0.000 2.593 20 S HA 0.137 4.607 4.470 -0.000 0.000 0.236 20 S C 0.521 175.133 174.600 0.020 0.000 0.991 20 S CA -0.227 57.963 58.200 -0.018 0.000 0.963 20 S CB 0.761 63.944 63.200 -0.028 0.000 0.865 20 S HN 0.307 nan 8.310 nan 0.000 0.488 21 V N 0.541 120.458 119.914 0.005 0.000 2.872 21 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 21 V C -0.286 175.855 176.094 0.079 0.000 1.072 21 V CA -0.275 62.073 62.300 0.081 0.000 1.148 21 V CB 0.408 32.196 31.823 -0.059 0.000 0.954 21 V HN 0.042 nan 8.190 nan 0.000 0.490 22 K N 4.555 125.050 120.400 0.159 0.000 2.545 22 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 22 K C -2.455 174.235 176.600 0.151 0.000 0.948 22 K CA -1.450 54.908 56.287 0.117 0.000 0.827 22 K CB 1.519 34.078 32.500 0.097 0.000 1.128 22 K HN 0.846 nan 8.250 nan 0.000 0.429 23 P HA 0.088 nan 4.420 nan 0.000 0.274 23 P C -0.308 177.021 177.300 0.048 0.000 1.231 23 P CA -0.495 62.597 63.100 -0.014 0.000 0.790 23 P CB 0.646 32.235 31.700 -0.185 0.000 0.951 24 T N -1.304 113.255 114.554 0.010 0.000 2.802 24 T HA 0.470 4.820 4.350 -0.000 0.000 0.305 24 T C 0.111 174.819 174.700 0.013 0.000 1.053 24 T CA -0.556 61.533 62.100 -0.019 0.000 1.058 24 T CB 0.281 69.136 68.868 -0.021 0.000 0.988 24 T HN 0.619 nan 8.240 nan 0.000 0.539 25 A N 1.316 124.097 122.820 -0.065 0.000 2.365 25 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 25 A C 0.945 178.526 177.584 -0.006 0.000 1.091 25 A CA -1.146 50.881 52.037 -0.016 0.000 0.763 25 A CB 1.349 20.150 19.000 -0.333 0.000 1.248 25 A HN 0.930 nan 8.150 nan 0.000 0.442 26 R N 0.923 121.441 120.500 0.030 0.000 2.223 26 R HA 0.036 4.376 4.340 -0.000 0.000 0.198 26 R C 0.177 176.478 176.300 0.002 0.000 0.984 26 R CA 1.039 57.142 56.100 0.005 0.000 1.018 26 R CB 0.177 30.476 30.300 -0.001 0.000 0.945 26 R HN 0.757 nan 8.270 nan 0.000 0.479 27 N N -0.075 118.631 118.700 0.010 0.000 2.387 27 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 27 N C -0.546 175.029 175.510 0.108 0.000 1.369 27 N CA -0.395 52.672 53.050 0.029 0.000 0.867 27 N CB 0.192 38.652 38.487 -0.045 0.000 1.341 27 N HN -0.045 nan 8.380 nan 0.000 0.495 28 M N 1.666 121.303 119.600 0.061 0.000 2.194 28 M HA 0.310 4.790 4.480 -0.000 0.000 0.347 28 M C -0.757 175.586 176.300 0.071 0.000 1.439 28 M CA -0.234 55.106 55.300 0.065 0.000 1.131 28 M CB 0.213 32.782 32.600 -0.052 0.000 1.733 28 M HN 0.149 nan 8.290 nan 0.000 0.467 29 L N 4.211 125.499 121.223 0.107 0.000 2.371 29 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 29 L C 0.512 177.440 176.870 0.097 0.000 1.124 29 L CA -0.393 54.501 54.840 0.090 0.000 0.816 29 L CB 0.900 43.022 42.059 0.106 0.000 1.129 29 L HN 0.641 nan 8.230 nan 0.000 0.448 30 Q N 2.628 122.476 119.800 0.079 0.000 2.337 30 Q HA 0.208 4.548 4.340 -0.000 0.000 0.270 30 Q C -0.668 175.405 176.000 0.123 0.000 1.002 30 Q CA -0.078 55.775 55.803 0.084 0.000 0.888 30 Q CB 0.886 29.660 28.738 0.060 0.000 1.222 30 Q HN 0.523 nan 8.270 nan 0.000 0.400 31 M N 3.826 123.491 119.600 0.108 0.000 2.274 31 M HA 0.300 4.780 4.480 -0.000 0.000 0.344 31 M C -0.385 175.959 176.300 0.073 0.000 1.161 31 M CA 0.016 55.367 55.300 0.086 0.000 1.126 31 M CB 1.129 33.756 32.600 0.044 0.000 1.522 31 M HN 0.540 nan 8.290 nan 0.000 0.461 32 K N 1.564 121.995 120.400 0.053 0.000 2.477 32 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 32 K C -1.427 175.195 176.600 0.036 0.000 0.952 32 K CA -0.878 55.448 56.287 0.066 0.000 0.826 32 K CB 1.685 34.236 32.500 0.085 0.000 1.331 32 K HN 0.761 nan 8.250 nan 0.000 0.437 33 W N 3.580 124.806 121.300 -0.123 0.000 2.223 33 W HA 0.051 4.711 4.660 -0.000 0.000 0.334 33 W C -0.772 175.669 176.519 -0.129 0.000 1.334 33 W CA 0.480 57.730 57.345 -0.157 0.000 1.246 33 W CB 0.778 30.137 29.460 -0.168 0.000 1.184 33 W HN 0.713 nan 8.180 nan 0.000 0.563 34 N N 3.179 121.556 118.700 -0.539 0.000 2.448 34 N HA 0.020 4.760 4.740 -0.000 0.000 0.279 34 N C 0.742 175.974 175.510 -0.463 0.000 1.025 34 N CA 0.119 52.948 53.050 -0.367 0.000 0.898 34 N CB 1.656 39.937 38.487 -0.342 0.000 1.303 34 N HN 0.422 nan 8.380 nan 0.000 0.495 35 S N 3.809 119.421 115.700 -0.147 0.000 2.447 35 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 35 S C 1.546 176.101 174.600 -0.074 0.000 1.006 35 S CA 0.554 58.739 58.200 -0.026 0.000 0.957 35 S CB 0.021 63.292 63.200 0.119 0.000 0.773 35 S HN 0.626 nan 8.310 nan 0.000 0.507 36 R N 1.368 121.804 120.500 -0.107 0.000 2.073 36 R HA 0.195 4.535 4.340 -0.000 0.000 0.229 36 R C 2.755 178.974 176.300 -0.135 0.000 1.120 36 R CA 1.201 57.246 56.100 -0.091 0.000 0.967 36 R CB -0.707 29.542 30.300 -0.084 0.000 0.862 36 R HN 0.542 nan 8.270 nan 0.000 0.436 37 A N 1.216 123.899 122.820 -0.228 0.000 1.969 37 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 37 A C 2.325 179.745 177.584 -0.273 0.000 1.169 37 A CA 1.562 53.437 52.037 -0.270 0.000 0.635 37 A CB -0.532 18.244 19.000 -0.374 0.000 0.810 37 A HN 0.384 nan 8.150 nan 0.000 0.445 38 A N -0.803 121.810 122.820 -0.345 0.000 1.930 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 38 A C 2.160 179.755 177.584 0.017 0.000 1.175 38 A CA 1.734 53.646 52.037 -0.208 0.000 0.627 38 A CB -0.530 18.393 19.000 -0.130 0.000 0.815 38 A HN 0.639 nan 8.150 nan 0.000 0.443 39 Q N -0.155 119.653 119.800 0.014 0.000 2.050 39 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 39 Q C 1.804 177.838 176.000 0.057 0.000 0.980 39 Q CA 1.826 57.663 55.803 0.056 0.000 0.840 39 Q CB -0.153 28.606 28.738 0.035 0.000 0.898 39 Q HN 0.653 nan 8.270 nan 0.000 0.424 40 N N 0.342 119.051 118.700 0.015 0.000 2.069 40 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 40 N C 1.600 177.170 175.510 0.101 0.000 1.031 40 N CA 1.498 54.566 53.050 0.031 0.000 0.852 40 N CB -0.573 37.891 38.487 -0.038 0.000 1.018 40 N HN 0.372 nan 8.380 nan 0.000 0.423 41 A N 1.312 124.181 122.820 0.082 0.000 1.883 41 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 41 A C 2.205 179.938 177.584 0.249 0.000 1.186 41 A CA 1.804 53.947 52.037 0.177 0.000 0.624 41 A CB -0.580 18.497 19.000 0.129 0.000 0.822 41 A HN 0.346 nan 8.150 nan 0.000 0.444 42 K N -0.486 120.035 120.400 0.201 0.000 2.032 42 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 42 K C 2.264 178.964 176.600 0.166 0.000 1.048 42 K CA 1.667 58.068 56.287 0.189 0.000 0.927 42 K CB -0.195 32.404 32.500 0.165 0.000 0.712 42 K HN 0.423 nan 8.250 nan 0.000 0.441 43 R N -0.588 120.012 120.500 0.166 0.000 2.120 43 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 43 R C 2.166 178.592 176.300 0.210 0.000 1.123 43 R CA 1.637 57.830 56.100 0.156 0.000 0.975 43 R CB -0.293 30.094 30.300 0.145 0.000 0.866 43 R HN 0.523 nan 8.270 nan 0.000 0.446 44 W N 0.580 121.917 121.300 0.061 0.000 2.443 44 W HA -0.019 4.641 4.660 0.000 0.000 0.296 44 W C 1.843 178.414 176.519 0.085 0.000 1.202 44 W CA 1.110 58.496 57.345 0.068 0.000 1.312 44 W CB -0.008 29.497 29.460 0.076 0.000 1.120 44 W HN 0.132 nan 8.180 nan 0.000 0.536 45 A N 0.951 123.863 122.820 0.153 0.000 1.930 45 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 45 A C 1.594 179.155 177.584 -0.038 0.000 1.175 45 A CA 1.749 53.828 52.037 0.069 0.000 0.627 45 A CB -1.263 17.849 19.000 0.187 0.000 0.815 45 A HN 0.507 nan 8.150 nan 0.000 0.443 46 N N -0.615 118.076 118.700 -0.016 0.000 2.453 46 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 46 N C 1.443 176.890 175.510 -0.104 0.000 1.041 46 N CA 0.433 53.456 53.050 -0.045 0.000 0.900 46 N CB -0.104 38.380 38.487 -0.006 0.000 0.961 46 N HN 0.443 nan 8.380 nan 0.000 0.443 47 R N 0.038 120.426 120.500 -0.187 0.000 2.323 47 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 47 R C 0.438 176.582 176.300 -0.260 0.000 0.988 47 R CA 0.051 55.996 56.100 -0.257 0.000 1.041 47 R CB -0.267 29.779 30.300 -0.423 0.000 0.926 47 R HN 0.208 nan 8.270 nan 0.000 0.476 48 c N 1.178 119.647 118.600 -0.219 0.000 4.274 48 c HA -0.131 4.439 4.570 -0.000 0.000 0.297 48 c C 0.103 174.110 174.090 -0.137 0.000 1.446 48 c CA 0.842 57.080 56.329 -0.153 0.000 2.016 48 c CB -2.611 39.824 42.510 -0.125 0.000 1.273 48 c HN 0.430 nan 8.230 nan 0.000 0.782 49 T N 0.424 114.853 114.554 -0.209 0.000 2.809 49 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 49 T C -0.415 174.283 174.700 -0.004 0.000 0.992 49 T CA -0.215 61.807 62.100 -0.129 0.000 0.957 49 T CB 0.896 69.627 68.868 -0.227 0.000 0.942 49 T HN 0.159 nan 8.240 nan 0.000 0.439 50 F N 4.435 124.368 119.950 -0.029 0.000 2.600 50 F HA 0.526 5.053 4.527 -0.000 0.000 0.345 50 F C 0.327 176.191 175.800 0.106 0.000 1.271 50 F CA -0.658 57.371 58.000 0.049 0.000 1.138 50 F CB -0.918 38.097 39.000 0.025 0.000 1.449 50 F HN 0.716 nan 8.300 nan 0.000 0.645 51 A N 3.845 126.602 122.820 -0.104 0.000 2.608 51 A HA 0.437 4.756 4.320 -0.000 0.000 0.292 51 A C -1.462 176.266 177.584 0.240 0.000 1.066 51 A CA -0.796 51.241 52.037 0.000 0.000 0.676 51 A CB 0.732 19.858 19.000 0.211 0.000 1.277 51 A HN 0.477 nan 8.150 nan 0.000 0.413 52 H N 1.470 120.566 119.070 0.043 0.000 2.683 52 H HA 0.441 4.997 4.556 -0.000 0.000 0.339 52 H C 1.007 176.137 175.328 -0.331 0.000 1.081 52 H CA 0.723 56.716 56.048 -0.091 0.000 1.432 52 H CB 1.302 30.977 29.762 -0.145 0.000 1.462 52 H HN 0.800 nan 8.280 nan 0.000 0.557 53 S N 5.133 120.369 115.700 -0.774 0.000 2.585 53 S HA 0.262 4.732 4.470 -0.000 0.000 0.273 53 S C -2.469 171.724 174.600 -0.679 0.000 1.339 53 S CA -1.335 55.954 58.200 -1.517 0.000 1.028 53 S CB 1.005 63.125 63.200 -1.800 0.000 0.906 53 S HN 0.418 nan 8.310 nan 0.000 0.528 54 P HA 0.281 nan 4.420 nan 0.000 0.274 54 P C -2.075 175.068 177.300 -0.262 0.000 1.231 54 P CA -1.617 61.316 63.100 -0.278 0.000 0.790 54 P CB -0.195 31.407 31.700 -0.163 0.000 0.951 55 P HA -0.270 nan 4.420 nan 0.000 0.219 55 P C 1.369 178.576 177.300 -0.156 0.000 1.161 55 P CA 1.927 64.920 63.100 -0.180 0.000 0.909 55 P CB -0.447 31.170 31.700 -0.137 0.000 0.793 56 N N -0.595 118.031 118.700 -0.123 0.000 2.272 56 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 56 N C 1.189 176.642 175.510 -0.095 0.000 1.014 56 N CA 1.325 54.320 53.050 -0.093 0.000 0.870 56 N CB -0.740 37.709 38.487 -0.063 0.000 0.975 56 N HN 0.209 nan 8.380 nan 0.000 0.433 57 K N 0.725 121.046 120.400 -0.132 0.000 2.418 57 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 57 K C 0.499 177.021 176.600 -0.131 0.000 1.035 57 K CA 0.256 56.473 56.287 -0.117 0.000 1.003 57 K CB 0.254 32.654 32.500 -0.166 0.000 0.793 57 K HN 0.574 nan 8.250 nan 0.000 0.494 58 R N 0.597 120.999 120.500 -0.164 0.000 2.674 58 R HA 0.162 4.502 4.340 -0.000 0.000 0.270 58 R C -0.567 175.645 176.300 -0.147 0.000 1.492 58 R CA -0.327 55.676 56.100 -0.162 0.000 1.624 58 R CB 0.065 30.238 30.300 -0.211 0.000 1.307 58 R HN -0.146 nan 8.270 nan 0.000 0.683 59 T N -1.931 112.552 114.554 -0.119 0.000 2.887 59 T HA 0.610 4.960 4.350 -0.000 0.000 0.288 59 T C -0.326 174.314 174.700 -0.102 0.000 1.021 59 T CA -0.801 61.233 62.100 -0.110 0.000 1.000 59 T CB 2.207 71.020 68.868 -0.092 0.000 1.034 59 T HN 0.046 nan 8.240 nan 0.000 0.467 60 V N 3.094 122.944 119.914 -0.106 0.000 2.409 60 V HA 0.672 4.792 4.120 -0.000 0.000 0.290 60 V C 1.422 177.469 176.094 -0.077 0.000 1.017 60 V CA 0.161 62.401 62.300 -0.099 0.000 0.841 60 V CB 0.300 32.044 31.823 -0.132 0.000 1.003 60 V HN 1.503 nan 8.190 nan 0.000 0.426 61 G N 5.088 113.853 108.800 -0.058 0.000 2.685 61 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.329 61 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.329 61 G C 0.913 175.785 174.900 -0.047 0.000 1.271 61 G CA 1.078 46.152 45.100 -0.044 0.000 1.003 61 G HN 0.686 nan 8.290 nan 0.000 0.549 62 K N -0.299 120.077 120.400 -0.041 0.000 2.459 62 K HA 0.336 4.656 4.320 -0.000 0.000 0.193 62 K C 0.732 177.301 176.600 -0.052 0.000 1.030 62 K CA 0.039 56.302 56.287 -0.041 0.000 1.026 62 K CB -0.234 32.249 32.500 -0.029 0.000 0.809 62 K HN 0.222 nan 8.250 nan 0.000 0.504 63 L N 1.393 122.578 121.223 -0.063 0.000 2.290 63 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 63 L C 0.157 176.967 176.870 -0.099 0.000 1.078 63 L CA 0.012 54.805 54.840 -0.078 0.000 0.815 63 L CB 1.098 43.101 42.059 -0.094 0.000 1.162 63 L HN -0.018 nan 8.230 nan 0.000 0.435 64 R N 2.613 123.050 120.500 -0.105 0.000 2.216 64 R HA 0.343 4.683 4.340 -0.000 0.000 0.332 64 R C -0.924 175.286 176.300 -0.152 0.000 1.056 64 R CA -0.448 55.575 56.100 -0.129 0.000 0.901 64 R CB 0.371 30.595 30.300 -0.127 0.000 1.039 64 R HN 0.673 nan 8.270 nan 0.000 0.456 65 c N 3.459 121.960 118.600 -0.165 0.000 2.463 65 c HA 0.493 5.063 4.570 -0.000 0.000 0.380 65 c C 1.313 175.285 174.090 -0.197 0.000 1.264 65 c CA -0.683 55.544 56.329 -0.170 0.000 2.161 65 c CB 0.799 43.209 42.510 -0.167 0.000 2.515 65 c HN 0.947 nan 8.230 nan 0.000 0.565 66 G N 0.864 109.551 108.800 -0.187 0.000 2.588 66 G HA2 0.542 4.502 3.960 -0.000 0.000 0.281 66 G HA3 0.542 4.502 3.960 -0.000 0.000 0.281 66 G C -1.062 173.759 174.900 -0.133 0.000 1.236 66 G CA -0.093 44.857 45.100 -0.249 0.000 0.969 66 G HN 0.840 nan 8.290 nan 0.000 0.504 67 E N -0.698 119.378 120.200 -0.206 0.000 2.321 67 E HA 0.279 4.628 4.350 -0.000 0.000 0.278 67 E C -1.458 175.183 176.600 0.069 0.000 0.902 67 E CA -0.808 55.570 56.400 -0.036 0.000 0.758 67 E CB 1.403 30.980 29.700 -0.205 0.000 1.213 67 E HN 0.362 nan 8.360 nan 0.000 0.426 68 N N 3.421 122.188 118.700 0.112 0.000 2.284 68 N HA 0.557 5.297 4.740 -0.000 0.000 0.300 68 N C -1.004 174.610 175.510 0.173 0.000 1.047 68 N CA -0.309 52.646 53.050 -0.159 0.000 0.821 68 N CB 1.528 39.261 38.487 -1.256 0.000 1.337 68 N HN 0.415 nan 8.380 nan 0.000 0.482 69 I N 0.989 121.817 120.570 0.430 0.000 2.689 69 I HA 0.505 4.675 4.170 -0.000 0.000 0.299 69 I C -1.188 175.572 176.117 1.071 0.000 1.059 69 I CA -0.954 60.793 61.300 0.745 0.000 1.055 69 I CB 2.178 40.434 38.000 0.426 0.000 1.243 69 I HN 0.318 nan 8.210 nan 0.000 0.425 70 F N 6.274 126.746 119.950 0.870 0.000 2.569 70 F HA 0.682 5.209 4.527 -0.000 0.000 0.312 70 F C -1.199 174.882 175.800 0.468 0.000 1.109 70 F CA -0.642 57.696 58.000 0.564 0.000 0.919 70 F CB 2.001 41.091 39.000 0.150 0.000 1.211 70 F HN 0.390 nan 8.300 nan 0.000 0.446 71 M N 5.757 125.017 119.600 -0.566 0.000 2.327 71 M HA 0.618 5.098 4.480 -0.000 0.000 0.298 71 M C -1.524 174.279 176.300 -0.827 0.000 1.065 71 M CA -0.211 54.772 55.300 -0.528 0.000 0.916 71 M CB 1.794 34.059 32.600 -0.557 0.000 1.630 71 M HN 0.747 nan 8.290 nan 0.000 0.442 72 S N 1.430 116.919 115.700 -0.352 0.000 2.632 72 S HA 0.577 5.047 4.470 -0.000 0.000 0.289 72 S C 0.206 174.872 174.600 0.111 0.000 1.115 72 S CA -0.207 57.917 58.200 -0.127 0.000 0.889 72 S CB 1.697 65.035 63.200 0.230 0.000 1.116 72 S HN 0.757 nan 8.310 nan 0.000 0.486 73 S N -0.407 115.360 115.700 0.111 0.000 2.517 73 S HA 0.208 4.678 4.470 -0.000 0.000 0.214 73 S C 0.252 174.965 174.600 0.189 0.000 0.991 73 S CA -0.295 57.998 58.200 0.156 0.000 0.906 73 S CB -0.276 62.959 63.200 0.059 0.000 0.789 73 S HN 0.676 nan 8.310 nan 0.000 0.513 74 Q N 1.652 121.449 119.800 -0.004 0.000 2.399 74 Q HA 0.552 4.892 4.340 -0.000 0.000 0.276 74 Q C -3.036 172.475 176.000 -0.816 0.000 1.098 74 Q CA -2.506 53.067 55.803 -0.382 0.000 0.827 74 Q CB 1.584 30.091 28.738 -0.385 0.000 1.386 74 Q HN 0.151 nan 8.270 nan 0.000 0.443 75 P HA 0.370 nan 4.420 nan 0.000 0.277 75 P C -1.059 175.830 177.300 -0.686 0.000 1.240 75 P CA -0.149 62.393 63.100 -0.929 0.000 0.798 75 P CB 0.566 31.770 31.700 -0.826 0.000 0.979 76 F N 1.647 121.487 119.950 -0.183 0.000 2.563 76 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 76 F C -1.663 173.956 175.800 -0.301 0.000 1.076 76 F CA -2.090 55.750 58.000 -0.267 0.000 0.921 76 F CB 1.519 40.297 39.000 -0.369 0.000 1.209 76 F HN 0.210 nan 8.300 nan 0.000 0.462 77 P HA -0.041 nan 4.420 nan 0.000 0.270 77 P C 0.370 177.613 177.300 -0.095 0.000 1.223 77 P CA -0.057 63.025 63.100 -0.030 0.000 0.785 77 P CB 0.913 32.629 31.700 0.027 0.000 0.923 78 W N 0.936 122.241 121.300 0.009 0.000 2.338 78 W HA -0.215 4.445 4.660 -0.000 0.000 0.304 78 W C 2.851 179.297 176.519 -0.123 0.000 1.212 78 W CA 2.036 59.367 57.345 -0.023 0.000 1.264 78 W CB -0.823 28.720 29.460 0.139 0.000 1.142 78 W HN 0.420 nan 8.180 nan 0.000 0.512 79 S N -0.555 115.245 115.700 0.167 0.000 2.400 79 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 79 S C 1.976 176.513 174.600 -0.105 0.000 1.025 79 S CA 1.336 59.555 58.200 0.032 0.000 0.993 79 S CB -1.271 61.948 63.200 0.031 0.000 0.808 79 S HN 0.282 nan 8.310 nan 0.000 0.478 80 G N 1.043 109.748 108.800 -0.158 0.000 2.421 80 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 80 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 80 G C 1.376 175.910 174.900 -0.609 0.000 1.143 80 G CA 0.811 45.731 45.100 -0.299 0.000 0.784 80 G HN 0.490 nan 8.290 nan 0.000 0.541 81 V N 0.605 120.078 119.914 -0.736 0.000 2.323 81 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 81 V C 2.983 178.416 176.094 -1.102 0.000 1.041 81 V CA 1.325 62.872 62.300 -1.255 0.000 1.025 81 V CB -0.387 30.671 31.823 -1.275 0.000 0.656 81 V HN 0.226 nan 8.190 nan 0.000 0.451 82 V N -0.120 119.473 119.914 -0.534 0.000 2.343 82 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 82 V C 2.501 178.528 176.094 -0.111 0.000 1.051 82 V CA 2.277 64.454 62.300 -0.206 0.000 1.036 82 V CB -0.753 31.000 31.823 -0.116 0.000 0.654 82 V HN 0.552 nan 8.190 nan 0.000 0.451 83 Q N 0.549 120.240 119.800 -0.182 0.000 2.135 83 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 83 Q C 2.083 178.046 176.000 -0.062 0.000 0.981 83 Q CA 2.114 57.868 55.803 -0.081 0.000 0.856 83 Q CB -0.543 28.117 28.738 -0.130 0.000 0.902 83 Q HN 0.628 nan 8.270 nan 0.000 0.425 84 A N -0.885 121.745 122.820 -0.315 0.000 1.968 84 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 84 A C 1.648 179.199 177.584 -0.056 0.000 1.169 84 A CA 1.123 52.974 52.037 -0.309 0.000 0.638 84 A CB -0.917 17.666 19.000 -0.695 0.000 0.812 84 A HN 0.570 nan 8.150 nan 0.000 0.446 85 W N -1.179 120.101 121.300 -0.033 0.000 2.355 85 W HA -0.145 4.515 4.660 -0.000 0.000 0.309 85 W C 2.191 178.837 176.519 0.212 0.000 1.206 85 W CA 0.966 58.379 57.345 0.114 0.000 1.284 85 W CB -1.556 28.021 29.460 0.194 0.000 1.145 85 W HN 0.576 nan 8.180 nan 0.000 0.502 86 Y N 2.002 122.501 120.300 0.332 0.000 2.207 86 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 86 Y C 1.885 177.904 175.900 0.199 0.000 1.156 86 Y CA 2.193 60.486 58.100 0.321 0.000 1.182 86 Y CB -0.503 38.080 38.460 0.206 0.000 0.979 86 Y HN -0.193 nan 8.280 nan 0.000 0.521 87 D N 0.306 120.824 120.400 0.196 0.000 2.350 87 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 87 D C 1.598 177.886 176.300 -0.020 0.000 0.968 87 D CA 0.960 54.998 54.000 0.063 0.000 0.894 87 D CB -0.225 40.613 40.800 0.063 0.000 0.909 87 D HN 0.597 nan 8.370 nan 0.000 0.520 88 E N 0.385 120.606 120.200 0.034 0.000 2.331 88 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 88 E C 2.052 178.565 176.600 -0.144 0.000 1.008 88 E CA -0.017 56.405 56.400 0.036 0.000 0.843 88 E CB -0.060 29.753 29.700 0.189 0.000 0.761 88 E HN 0.383 nan 8.360 nan 0.000 0.507 89 I N 1.438 121.707 120.570 -0.502 0.000 2.502 89 I HA -0.323 3.847 4.170 -0.000 0.000 0.258 89 I C 1.643 177.618 176.117 -0.237 0.000 1.172 89 I CA 1.277 62.123 61.300 -0.757 0.000 1.430 89 I CB 0.035 37.327 38.000 -1.180 0.000 1.086 89 I HN 0.026 nan 8.210 nan 0.000 0.440 90 K N 0.532 120.853 120.400 -0.131 0.000 2.360 90 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 90 K C 0.655 177.254 176.600 -0.003 0.000 1.046 90 K CA 1.489 57.752 56.287 -0.039 0.000 0.940 90 K CB -0.308 32.184 32.500 -0.014 0.000 0.748 90 K HN 0.551 nan 8.250 nan 0.000 0.465 91 N N -0.461 118.249 118.700 0.016 0.000 2.282 91 N HA 0.099 4.839 4.740 -0.000 0.000 0.240 91 N C -1.205 174.360 175.510 0.092 0.000 1.182 91 N CA -0.384 52.693 53.050 0.046 0.000 0.874 91 N CB 0.488 39.010 38.487 0.059 0.000 1.126 91 N HN -0.016 nan 8.380 nan 0.000 0.516 92 F N 1.225 121.120 119.950 -0.092 0.000 2.482 92 F HA 0.540 5.067 4.527 -0.000 0.000 0.331 92 F C -0.959 174.822 175.800 -0.031 0.000 1.115 92 F CA -0.848 57.115 58.000 -0.061 0.000 0.955 92 F CB 1.102 40.019 39.000 -0.138 0.000 1.136 92 F HN -0.323 nan 8.300 nan 0.000 0.452 93 V N 7.170 126.643 119.914 -0.734 0.000 2.378 93 V HA 0.165 4.285 4.120 -0.000 0.000 0.288 93 V C -0.783 174.776 176.094 -0.892 0.000 1.016 93 V CA -0.930 61.047 62.300 -0.538 0.000 0.840 93 V CB 1.063 32.721 31.823 -0.275 0.000 0.994 93 V HN 0.734 nan 8.190 nan 0.000 0.431 94 Y N 4.380 124.380 120.300 -0.500 0.000 2.717 94 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 94 Y C 1.336 177.112 175.900 -0.208 0.000 1.217 94 Y CA 2.019 59.992 58.100 -0.212 0.000 1.506 94 Y CB 0.695 39.225 38.460 0.117 0.000 1.268 94 Y HN 0.939 nan 8.280 nan 0.000 0.561 95 G N 4.062 112.454 108.800 -0.681 0.000 2.490 95 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.214 95 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.214 95 G C 0.677 175.397 174.900 -0.301 0.000 1.151 95 G CA 0.660 45.524 45.100 -0.393 0.000 0.684 95 G HN 1.074 nan 8.290 nan 0.000 0.518 96 I N -0.886 119.497 120.570 -0.311 0.000 3.445 96 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 96 I C 1.609 177.578 176.117 -0.246 0.000 1.198 96 I CA 1.386 62.548 61.300 -0.230 0.000 1.417 96 I CB 0.681 38.579 38.000 -0.170 0.000 1.205 96 I HN 1.934 nan 8.210 nan 0.000 0.448 97 G N 1.202 109.740 108.800 -0.435 0.000 2.715 97 G HA2 0.018 3.978 3.960 -0.000 0.000 0.221 97 G HA3 0.018 3.978 3.960 -0.000 0.000 0.221 97 G C 0.081 174.853 174.900 -0.213 0.000 1.204 97 G CA 0.064 44.976 45.100 -0.313 0.000 1.063 97 G HN 1.060 nan 8.290 nan 0.000 0.586 98 A N 0.918 123.735 122.820 -0.006 0.000 2.491 98 A HA 0.573 4.893 4.320 -0.000 0.000 0.261 98 A C 0.397 177.971 177.584 -0.017 0.000 1.101 98 A CA 1.011 53.072 52.037 0.040 0.000 0.772 98 A CB 0.076 19.116 19.000 0.068 0.000 1.043 98 A HN 0.627 nan 8.150 nan 0.000 0.501 99 K N 3.990 124.381 120.400 -0.014 0.000 2.579 99 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 99 K C -2.958 173.644 176.600 0.004 0.000 0.952 99 K CA -1.735 54.539 56.287 -0.021 0.000 0.857 99 K CB 2.126 34.595 32.500 -0.051 0.000 1.123 99 K HN 0.402 nan 8.250 nan 0.000 0.433 100 P HA 0.112 nan 4.420 nan 0.000 0.272 100 P C -2.176 175.132 177.300 0.013 0.000 1.240 100 P CA -1.216 61.888 63.100 0.007 0.000 0.791 100 P CB 0.312 32.019 31.700 0.012 0.000 0.978 101 P HA -0.152 nan 4.420 nan 0.000 0.218 101 P C 1.426 178.740 177.300 0.023 0.000 1.146 101 P CA 1.855 64.961 63.100 0.010 0.000 0.813 101 P CB -0.396 31.306 31.700 0.003 0.000 0.778 102 G N -1.169 107.647 108.800 0.027 0.000 2.534 102 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 102 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 102 G C 0.498 175.427 174.900 0.049 0.000 1.128 102 G CA 0.070 45.191 45.100 0.035 0.000 0.784 102 G HN 0.238 nan 8.290 nan 0.000 0.542 103 S N 0.017 115.750 115.700 0.056 0.000 2.549 103 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 103 S C 0.191 174.849 174.600 0.096 0.000 1.321 103 S CA -0.529 57.716 58.200 0.076 0.000 1.054 103 S CB 2.015 65.261 63.200 0.076 0.000 0.899 103 S HN 0.024 nan 8.310 nan 0.000 0.497 104 V N 5.176 125.159 119.914 0.115 0.000 2.415 104 V HA 0.114 4.233 4.120 -0.000 0.000 0.267 104 V C 0.954 177.151 176.094 0.171 0.000 1.042 104 V CA 0.121 62.500 62.300 0.131 0.000 1.000 104 V CB -0.202 31.719 31.823 0.162 0.000 1.015 104 V HN 0.872 nan 8.190 nan 0.000 0.478 105 I N 1.389 122.058 120.570 0.164 0.000 4.081 105 I HA 0.418 4.588 4.170 -0.000 0.000 0.333 105 I C 1.721 177.951 176.117 0.188 0.000 1.413 105 I CA 0.343 61.780 61.300 0.229 0.000 1.110 105 I CB 0.271 38.472 38.000 0.334 0.000 1.082 105 I HN 0.513 nan 8.210 nan 0.000 0.402 106 G N 0.729 109.556 108.800 0.045 0.000 2.511 106 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 106 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 106 G C 1.133 175.895 174.900 -0.229 0.000 1.133 106 G CA 0.628 45.658 45.100 -0.117 0.000 0.792 106 G HN 0.485 nan 8.290 nan 0.000 0.539 107 H N -1.501 117.571 119.070 0.003 0.000 2.363 107 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 107 H C 2.093 177.431 175.328 0.017 0.000 1.074 107 H CA 1.530 57.537 56.048 -0.069 0.000 1.354 107 H CB -0.262 29.530 29.762 0.050 0.000 1.397 107 H HN 0.397 nan 8.280 nan 0.000 0.516 108 Y N 2.026 122.395 120.300 0.116 0.000 2.070 108 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 108 Y C 2.611 178.495 175.900 -0.027 0.000 1.148 108 Y CA 2.000 60.109 58.100 0.014 0.000 1.125 108 Y CB -0.902 37.468 38.460 -0.150 0.000 0.975 108 Y HN 0.261 nan 8.280 nan 0.000 0.492 109 T N -1.644 112.668 114.554 -0.404 0.000 2.881 109 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 109 T C 1.693 176.319 174.700 -0.123 0.000 1.068 109 T CA 1.414 63.281 62.100 -0.388 0.000 1.131 109 T CB -0.467 68.379 68.868 -0.036 0.000 0.871 109 T HN 0.437 nan 8.240 nan 0.000 0.479 110 Q N 1.311 120.965 119.800 -0.244 0.000 2.083 110 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 110 Q C 2.255 178.056 176.000 -0.331 0.000 0.969 110 Q CA 1.381 56.942 55.803 -0.403 0.000 0.838 110 Q CB -0.936 27.382 28.738 -0.700 0.000 0.900 110 Q HN 0.415 nan 8.270 nan 0.000 0.436 111 V N 0.476 120.287 119.914 -0.172 0.000 2.324 111 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 111 V C 2.021 178.244 176.094 0.214 0.000 1.060 111 V CA 1.898 64.311 62.300 0.189 0.000 1.042 111 V CB -0.624 31.393 31.823 0.322 0.000 0.650 111 V HN 0.545 nan 8.190 nan 0.000 0.450 112 V N -4.258 115.680 119.914 0.040 0.000 3.421 112 V HA 0.187 4.307 4.120 -0.000 0.000 0.316 112 V C 0.588 176.787 176.094 0.174 0.000 1.347 112 V CA -0.770 61.573 62.300 0.071 0.000 1.183 112 V CB -0.613 31.185 31.823 -0.041 0.000 1.092 112 V HN 0.576 nan 8.190 nan 0.000 0.433 113 W N 2.451 123.740 121.300 -0.019 0.000 2.308 113 W HA 0.172 4.832 4.660 -0.000 0.000 0.324 113 W C 1.464 178.019 176.519 0.061 0.000 1.387 113 W CA -0.064 57.295 57.345 0.024 0.000 1.250 113 W CB 0.759 30.155 29.460 -0.108 0.000 1.257 113 W HN 0.689 nan 8.180 nan 0.000 0.554 114 Y N 3.948 124.070 120.300 -0.297 0.000 2.224 114 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 114 Y C 1.856 177.769 175.900 0.021 0.000 1.146 114 Y CA 2.021 60.051 58.100 -0.117 0.000 1.182 114 Y CB -0.592 37.766 38.460 -0.170 0.000 0.983 114 Y HN 0.270 nan 8.280 nan 0.000 0.524 115 K N 1.113 120.979 120.400 -0.890 0.000 2.361 115 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 115 K C 0.062 176.708 176.600 0.077 0.000 1.039 115 K CA 0.346 56.346 56.287 -0.478 0.000 1.001 115 K CB -0.192 31.867 32.500 -0.734 0.000 0.795 115 K HN 0.235 nan 8.250 nan 0.000 0.495 116 S N 2.008 117.811 115.700 0.173 0.000 2.700 116 S HA 0.044 4.514 4.470 -0.000 0.000 0.321 116 S C 0.023 174.712 174.600 0.149 0.000 1.161 116 S CA -0.470 57.820 58.200 0.150 0.000 1.078 116 S CB -0.373 62.938 63.200 0.184 0.000 1.302 116 S HN 0.413 nan 8.310 nan 0.000 0.540 117 Y N 1.296 121.601 120.300 0.009 0.000 2.467 117 Y HA 0.578 5.128 4.550 -0.000 0.000 0.250 117 Y C -0.172 175.705 175.900 -0.037 0.000 1.155 117 Y CA -0.738 57.361 58.100 -0.002 0.000 1.249 117 Y CB 0.002 38.461 38.460 -0.002 0.000 1.146 117 Y HN 0.311 nan 8.280 nan 0.000 0.524 118 L N 2.392 123.327 121.223 -0.480 0.000 2.362 118 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 118 L C -0.880 175.752 176.870 -0.396 0.000 0.998 118 L CA -0.836 53.737 54.840 -0.446 0.000 0.820 118 L CB 2.688 44.398 42.059 -0.583 0.000 1.270 118 L HN 0.180 nan 8.230 nan 0.000 0.415 119 I N 1.094 121.393 120.570 -0.452 0.000 2.730 119 I HA 0.835 5.005 4.170 -0.000 0.000 0.298 119 I C -0.755 174.815 176.117 -0.913 0.000 1.089 119 I CA -0.328 60.587 61.300 -0.640 0.000 1.041 119 I CB 2.510 40.119 38.000 -0.652 0.000 1.235 119 I HN 0.659 nan 8.210 nan 0.000 0.423 120 G N 5.046 113.278 108.800 -0.946 0.000 2.746 120 G HA2 0.652 4.612 3.960 -0.000 0.000 0.297 120 G HA3 0.652 4.612 3.960 -0.000 0.000 0.297 120 G C -1.959 172.547 174.900 -0.656 0.000 1.426 120 G CA -0.314 44.065 45.100 -1.201 0.000 0.989 120 G HN 0.739 nan 8.290 nan 0.000 0.520 121 c N 0.086 118.424 118.600 -0.436 0.000 3.173 121 c HA 1.019 5.589 4.570 -0.000 0.000 0.310 121 c C 0.140 174.477 174.090 0.411 0.000 1.306 121 c CA -0.186 56.186 56.329 0.071 0.000 1.426 121 c CB 1.261 43.730 42.510 -0.069 0.000 1.800 121 c HN 1.505 nan 8.230 nan 0.000 0.470 122 A N 1.183 124.321 122.820 0.530 0.000 2.612 122 A HA 0.964 5.284 4.320 -0.000 0.000 0.293 122 A C -0.709 177.292 177.584 0.696 0.000 1.075 122 A CA -0.116 52.269 52.037 0.580 0.000 0.680 122 A CB 1.305 20.525 19.000 0.367 0.000 1.279 122 A HN 1.634 nan 8.150 nan 0.000 0.411 123 S N -0.236 115.754 115.700 0.482 0.000 2.634 123 S HA 0.951 5.421 4.470 -0.000 0.000 0.296 123 S C -0.395 174.192 174.600 -0.023 0.000 1.104 123 S CA -0.163 58.094 58.200 0.095 0.000 0.920 123 S CB 1.926 64.963 63.200 -0.272 0.000 1.111 123 S HN 2.392 nan 8.310 nan 0.000 0.493 124 A N 1.019 123.749 122.820 -0.151 0.000 2.398 124 A HA 0.696 5.016 4.320 -0.000 0.000 0.301 124 A C -0.693 176.776 177.584 -0.191 0.000 1.041 124 A CA -0.843 51.119 52.037 -0.125 0.000 0.711 124 A CB 1.276 20.224 19.000 -0.086 0.000 1.240 124 A HN 0.883 nan 8.150 nan 0.000 0.420 125 K N 2.042 122.343 120.400 -0.166 0.000 2.310 125 K HA 0.328 4.648 4.320 -0.000 0.000 0.290 125 K C 0.126 176.545 176.600 -0.301 0.000 1.077 125 K CA -0.430 55.676 56.287 -0.302 0.000 0.922 125 K CB 0.197 32.573 32.500 -0.207 0.000 1.057 125 K HN 0.689 nan 8.250 nan 0.000 0.479 126 c N 2.361 120.746 118.600 -0.358 0.000 2.590 126 c HA 0.119 4.689 4.570 -0.000 0.000 0.272 126 c C 0.729 174.667 174.090 -0.254 0.000 1.338 126 c CA 0.145 56.325 56.329 -0.247 0.000 1.746 126 c CB -0.956 41.436 42.510 -0.196 0.000 2.020 126 c HN 0.937 nan 8.230 nan 0.000 0.531 127 S N -0.949 114.525 115.700 -0.376 0.000 2.655 127 S HA 0.220 4.690 4.470 -0.000 0.000 0.266 127 S C 0.489 174.842 174.600 -0.412 0.000 1.149 127 S CA 0.423 58.445 58.200 -0.297 0.000 0.818 127 S CB 0.400 63.487 63.200 -0.189 0.000 1.130 127 S HN 0.371 nan 8.310 nan 0.000 0.476 128 S N 0.327 115.906 115.700 -0.201 0.000 2.507 128 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 128 S C 1.194 175.805 174.600 0.019 0.000 0.988 128 S CA 1.088 59.245 58.200 -0.071 0.000 0.944 128 S CB -0.805 62.389 63.200 -0.009 0.000 0.762 128 S HN 1.736 nan 8.310 nan 0.000 0.526 129 S N -0.373 115.285 115.700 -0.071 0.000 2.855 129 S HA 0.452 4.922 4.470 -0.000 0.000 0.249 129 S C -0.254 174.331 174.600 -0.024 0.000 1.033 129 S CA -0.767 57.442 58.200 0.016 0.000 1.038 129 S CB -0.036 63.158 63.200 -0.010 0.000 0.960 129 S HN 0.465 nan 8.310 nan 0.000 0.548 130 K N 0.588 120.869 120.400 -0.198 0.000 2.651 130 K HA 0.430 4.750 4.320 -0.000 0.000 0.259 130 K C -2.305 174.067 176.600 -0.380 0.000 1.017 130 K CA -0.391 55.787 56.287 -0.181 0.000 0.897 130 K CB 1.018 33.414 32.500 -0.173 0.000 1.262 130 K HN 0.237 nan 8.250 nan 0.000 0.460 131 Y N 3.346 123.600 120.300 -0.077 0.000 2.391 131 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 131 Y C -0.839 174.970 175.900 -0.152 0.000 0.965 131 Y CA -1.036 56.989 58.100 -0.126 0.000 1.067 131 Y CB 1.888 40.333 38.460 -0.024 0.000 1.199 131 Y HN 0.436 nan 8.280 nan 0.000 0.450 132 L N 4.512 125.624 121.223 -0.185 0.000 2.356 132 L HA 0.628 4.968 4.340 -0.000 0.000 0.277 132 L C -1.955 174.821 176.870 -0.156 0.000 0.996 132 L CA -1.025 53.797 54.840 -0.031 0.000 0.822 132 L CB 0.704 42.783 42.059 0.035 0.000 1.256 132 L HN 0.486 nan 8.230 nan 0.000 0.413 133 Y N 4.086 124.592 120.300 0.344 0.000 2.350 133 Y HA 0.723 5.273 4.550 -0.000 0.000 0.338 133 Y C -0.489 175.839 175.900 0.714 0.000 0.961 133 Y CA -0.992 57.365 58.100 0.429 0.000 1.100 133 Y CB 2.129 40.690 38.460 0.168 0.000 1.179 133 Y HN 0.262 nan 8.280 nan 0.000 0.454 134 V N 2.811 123.263 119.914 0.897 0.000 2.577 134 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 134 V C -0.731 175.765 176.094 0.669 0.000 1.042 134 V CA -0.835 61.910 62.300 0.742 0.000 0.872 134 V CB 1.678 33.843 31.823 0.569 0.000 0.998 134 V HN 0.902 nan 8.190 nan 0.000 0.423 135 c N 4.276 123.198 118.600 0.537 0.000 2.455 135 c HA 0.643 5.213 4.570 -0.000 0.000 0.320 135 c C -0.078 173.980 174.090 -0.054 0.000 1.226 135 c CA -0.669 55.753 56.329 0.155 0.000 1.569 135 c CB 1.504 44.086 42.510 0.120 0.000 2.200 135 c HN 0.896 nan 8.230 nan 0.000 0.491 136 Q N 1.373 121.008 119.800 -0.274 0.000 2.309 136 Q HA 0.563 4.903 4.340 -0.000 0.000 0.264 136 Q C -1.831 173.912 176.000 -0.429 0.000 1.008 136 Q CA -0.493 55.182 55.803 -0.212 0.000 0.853 136 Q CB 2.361 30.999 28.738 -0.168 0.000 1.314 136 Q HN 0.689 nan 8.270 nan 0.000 0.448 137 Y N 0.351 120.508 120.300 -0.238 0.000 2.329 137 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 137 Y C -0.689 175.057 175.900 -0.257 0.000 0.992 137 Y CA -0.879 57.074 58.100 -0.246 0.000 1.151 137 Y CB 1.372 39.708 38.460 -0.207 0.000 1.150 137 Y HN 0.584 nan 8.280 nan 0.000 0.450 138 c N 5.287 123.783 118.600 -0.174 0.000 2.408 138 c HA 0.613 5.183 4.570 -0.000 0.000 0.321 138 c C -2.284 171.632 174.090 -0.289 0.000 1.245 138 c CA -1.918 54.277 56.329 -0.224 0.000 1.523 138 c CB 1.597 43.949 42.510 -0.264 0.000 2.178 138 c HN 0.503 nan 8.230 nan 0.000 0.488 139 P HA 0.287 nan 4.420 nan 0.000 0.274 139 P C -0.282 176.943 177.300 -0.124 0.000 1.246 139 P CA 0.181 63.218 63.100 -0.104 0.000 0.795 139 P CB 0.612 32.293 31.700 -0.031 0.000 1.006 140 A N 1.598 124.309 122.820 -0.181 0.000 2.531 140 A HA 0.434 4.754 4.320 -0.000 0.000 0.236 140 A C 1.083 178.356 177.584 -0.518 0.000 1.062 140 A CA 0.602 52.461 52.037 -0.296 0.000 0.760 140 A CB -0.850 17.976 19.000 -0.290 0.000 0.995 140 A HN 0.650 nan 8.150 nan 0.000 0.501 141 G N 0.143 108.453 108.800 -0.816 0.000 2.509 141 G HA2 0.418 4.378 3.960 -0.000 0.000 0.269 141 G HA3 0.418 4.378 3.960 -0.000 0.000 0.269 141 G C 0.046 174.001 174.900 -1.574 0.000 1.416 141 G CA -0.102 43.892 45.100 -1.844 0.000 1.052 141 G HN 1.051 nan 8.290 nan 0.000 0.542 142 N N -1.213 116.213 118.700 -2.124 0.000 2.758 142 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 142 N C -0.034 175.140 175.510 -0.559 0.000 1.076 142 N CA 0.408 52.866 53.050 -0.986 0.000 0.696 142 N CB -1.084 37.061 38.487 -0.570 0.000 0.979 142 N HN 0.280 nan 8.380 nan 0.000 0.550 143 I N 0.230 120.521 120.570 -0.466 0.000 2.720 143 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 143 I C 1.700 177.846 176.117 0.048 0.000 1.090 143 I CA -0.312 60.944 61.300 -0.074 0.000 1.384 143 I CB 0.512 38.603 38.000 0.152 0.000 1.420 143 I HN 0.166 nan 8.210 nan 0.000 0.575 144 R N 2.944 123.460 120.500 0.027 0.000 2.501 144 R HA 0.063 4.403 4.340 -0.000 0.000 0.319 144 R C 1.051 177.401 176.300 0.084 0.000 0.913 144 R CA 1.255 57.381 56.100 0.043 0.000 1.104 144 R CB -0.278 30.040 30.300 0.030 0.000 0.901 144 R HN 0.976 nan 8.270 nan 0.000 0.407 145 G N 2.445 111.292 108.800 0.078 0.000 2.729 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 145 G C 0.565 175.523 174.900 0.097 0.000 1.252 145 G CA 0.268 45.412 45.100 0.073 0.000 0.751 145 G HN 0.596 nan 8.290 nan 0.000 0.527 146 S N 0.595 116.409 115.700 0.189 0.000 2.701 146 S HA 0.323 4.793 4.470 -0.000 0.000 0.220 146 S C 1.759 176.537 174.600 0.296 0.000 0.954 146 S CA 0.850 59.170 58.200 0.201 0.000 0.936 146 S CB 0.468 63.822 63.200 0.257 0.000 0.777 146 S HN 0.566 nan 8.310 nan 0.000 0.518 147 I N 2.237 122.980 120.570 0.289 0.000 2.439 147 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 147 I C 2.234 178.521 176.117 0.284 0.000 1.139 147 I CA 0.708 62.208 61.300 0.334 0.000 1.438 147 I CB -0.367 37.748 38.000 0.192 0.000 1.085 147 I HN 0.291 nan 8.210 nan 0.000 0.427 148 A N -0.908 121.979 122.820 0.112 0.000 2.066 148 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 148 A C 1.299 178.766 177.584 -0.196 0.000 1.157 148 A CA 1.364 53.388 52.037 -0.023 0.000 0.670 148 A CB -0.918 17.989 19.000 -0.155 0.000 0.804 148 A HN 0.477 nan 8.150 nan 0.000 0.453 149 T N -3.241 111.181 114.554 -0.219 0.000 3.317 149 T HA 0.444 4.794 4.350 -0.000 0.000 0.361 149 T C -2.121 172.412 174.700 -0.278 0.000 1.499 149 T CA -1.364 60.444 62.100 -0.487 0.000 1.529 149 T CB 1.535 70.098 68.868 -0.508 0.000 0.997 149 T HN 0.105 nan 8.240 nan 0.000 0.624 150 P HA 0.052 nan 4.420 nan 0.000 0.230 150 P C -0.276 176.836 177.300 -0.314 0.000 1.158 150 P CA 0.626 63.548 63.100 -0.296 0.000 0.769 150 P CB -0.335 31.397 31.700 0.053 0.000 0.807 151 Y N -3.547 116.707 120.300 -0.077 0.000 2.655 151 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 151 Y C -0.377 175.491 175.900 -0.053 0.000 1.154 151 Y CA -1.944 56.086 58.100 -0.116 0.000 1.055 151 Y CB 0.621 39.079 38.460 -0.004 0.000 1.295 151 Y HN -0.475 nan 8.280 nan 0.000 0.465 152 K N 2.317 122.722 120.400 0.008 0.000 2.276 152 K HA 0.315 4.635 4.320 -0.000 0.000 0.285 152 K C -0.205 176.483 176.600 0.148 0.000 1.062 152 K CA -0.182 56.109 56.287 0.006 0.000 0.918 152 K CB 1.053 33.491 32.500 -0.104 0.000 1.055 152 K HN 0.889 nan 8.250 nan 0.000 0.477 153 S N 1.770 117.534 115.700 0.107 0.000 2.576 153 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 153 S C 0.477 175.095 174.600 0.031 0.000 1.339 153 S CA 0.041 58.261 58.200 0.032 0.000 1.039 153 S CB 1.294 64.416 63.200 -0.131 0.000 0.902 153 S HN 0.876 nan 8.310 nan 0.000 0.516 154 G N 1.230 110.041 108.800 0.019 0.000 2.357 154 G HA2 0.326 4.286 3.960 -0.000 0.000 0.289 154 G HA3 0.326 4.286 3.960 -0.000 0.000 0.289 154 G C -3.687 171.216 174.900 0.005 0.000 1.302 154 G CA -1.001 44.105 45.100 0.009 0.000 0.936 154 G HN 0.654 nan 8.290 nan 0.000 0.513 155 P HA 0.350 nan 4.420 nan 0.000 0.271 155 P C -2.429 174.867 177.300 -0.006 0.000 1.216 155 P CA -0.867 62.231 63.100 -0.003 0.000 0.776 155 P CB 0.165 31.864 31.700 -0.002 0.000 0.881 156 P HA -0.110 nan 4.420 nan 0.000 0.261 156 P C -0.017 177.277 177.300 -0.010 0.000 1.173 156 P CA 0.581 63.671 63.100 -0.017 0.000 0.760 156 P CB -0.239 31.450 31.700 -0.019 0.000 0.783 157 c N 2.163 120.758 118.600 -0.008 0.000 4.358 157 c HA -0.183 4.387 4.570 -0.000 0.000 0.287 157 c C 2.110 176.199 174.090 -0.002 0.000 1.414 157 c CA 0.708 57.035 56.329 -0.003 0.000 1.949 157 c CB -2.737 39.771 42.510 -0.003 0.000 1.274 157 c HN 0.733 nan 8.230 nan 0.000 0.793 158 A N -0.263 122.555 122.820 -0.003 0.000 2.019 158 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 158 A C 1.578 179.161 177.584 -0.002 0.000 1.164 158 A CA 2.098 54.133 52.037 -0.002 0.000 0.644 158 A CB -0.195 18.803 19.000 -0.003 0.000 0.805 158 A HN 0.701 nan 8.150 nan 0.000 0.449 159 D N -1.135 119.264 120.400 -0.002 0.000 2.342 159 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 159 D C 0.331 176.634 176.300 0.005 0.000 1.101 159 D CA 0.699 54.699 54.000 -0.000 0.000 0.837 159 D CB -0.095 40.700 40.800 -0.008 0.000 0.938 159 D HN 0.566 nan 8.370 nan 0.000 0.508 160 c N -1.276 117.326 118.600 0.004 0.000 3.235 160 c HA 0.304 4.874 4.570 -0.000 0.000 0.198 160 c C -1.627 172.464 174.090 0.002 0.000 1.527 160 c CA -1.267 55.065 56.329 0.004 0.000 1.167 160 c CB 0.585 43.096 42.510 0.003 0.000 1.938 160 c HN -0.091 nan 8.230 nan 0.000 0.593 161 P HA -0.072 nan 4.420 nan 0.000 0.219 161 P C 1.139 178.440 177.300 0.001 0.000 1.146 161 P CA 1.524 64.625 63.100 0.001 0.000 0.808 161 P CB 0.203 31.904 31.700 0.002 0.000 0.779 162 S N -1.404 114.297 115.700 0.002 0.000 2.593 162 S HA 0.433 4.903 4.470 -0.000 0.000 0.236 162 S C 0.829 175.429 174.600 -0.000 0.000 0.991 162 S CA -0.029 58.172 58.200 0.001 0.000 0.963 162 S CB 0.267 63.468 63.200 0.002 0.000 0.865 162 S HN 0.159 nan 8.310 nan 0.000 0.488 163 A N 0.990 123.809 122.820 -0.001 0.000 3.370 163 A HA 0.562 4.882 4.320 -0.000 0.000 0.295 163 A C -0.547 177.036 177.584 -0.002 0.000 1.030 163 A CA -0.417 51.617 52.037 -0.004 0.000 0.883 163 A CB -0.042 18.953 19.000 -0.008 0.000 1.191 163 A HN 0.355 nan 8.150 nan 0.000 0.507 164 c N 1.768 120.368 118.600 -0.000 0.000 2.620 164 c HA 0.657 5.227 4.570 -0.000 0.000 0.356 164 c C -1.176 172.916 174.090 0.002 0.000 1.082 164 c CA -0.187 56.143 56.329 0.001 0.000 1.293 164 c CB 0.215 42.725 42.510 0.000 0.000 1.836 164 c HN 0.601 nan 8.230 nan 0.000 0.453 165 V N 7.395 127.312 119.914 0.004 0.000 2.409 165 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 165 V C 0.061 176.158 176.094 0.005 0.000 1.020 165 V CA -0.384 61.919 62.300 0.005 0.000 0.848 165 V CB 1.457 33.285 31.823 0.008 0.000 0.990 165 V HN 0.931 nan 8.190 nan 0.000 0.430 166 N N 4.359 123.060 118.700 0.002 0.000 2.725 166 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 166 N C 0.600 176.109 175.510 -0.002 0.000 1.031 166 N CA 1.166 54.217 53.050 0.000 0.000 0.720 166 N CB -0.807 37.682 38.487 0.003 0.000 0.930 166 N HN 1.001 nan 8.380 nan 0.000 0.543 167 K N -2.693 117.704 120.400 -0.005 0.000 3.446 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.312 167 K C -0.294 176.300 176.600 -0.010 0.000 1.329 167 K CA 1.028 57.309 56.287 -0.010 0.000 0.935 167 K CB -1.091 31.398 32.500 -0.018 0.000 1.281 167 K HN 0.426 nan 8.250 nan 0.000 0.457 168 L N 0.525 121.748 121.223 0.000 0.000 2.365 168 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 168 L C 0.356 177.234 176.870 0.013 0.000 1.000 168 L CA -1.109 53.737 54.840 0.009 0.000 0.819 168 L CB 1.889 43.961 42.059 0.021 0.000 1.284 168 L HN -0.003 nan 8.230 nan 0.000 0.418 169 c N 0.898 119.508 118.600 0.017 0.000 2.601 169 c HA 0.317 4.887 4.570 -0.000 0.000 0.409 169 c C 1.466 175.556 174.090 0.001 0.000 1.293 169 c CA -0.355 55.980 56.329 0.009 0.000 2.101 169 c CB 0.521 43.041 42.510 0.015 0.000 2.639 169 c HN 0.882 nan 8.230 nan 0.000 0.592 170 T N -1.037 113.510 114.554 -0.012 0.000 3.248 170 T HA 0.108 4.458 4.350 -0.000 0.000 0.271 170 T C 0.169 174.833 174.700 -0.061 0.000 1.005 170 T CA -0.315 61.769 62.100 -0.026 0.000 0.902 170 T CB -0.657 68.206 68.868 -0.008 0.000 1.102 170 T HN 0.795 nan 8.240 nan 0.000 0.548 171 N N 0.751 119.407 118.700 -0.074 0.000 2.696 171 N HA 0.260 5.000 4.740 -0.000 0.000 0.308 171 N C -3.258 172.177 175.510 -0.124 0.000 1.915 171 N CA -1.772 51.229 53.050 -0.082 0.000 0.906 171 N CB 0.913 39.378 38.487 -0.037 0.000 1.284 171 N HN 0.224 nan 8.380 nan 0.000 0.488 172 P HA 0.021 nan 4.420 nan 0.000 0.271 172 P C 0.129 177.310 177.300 -0.197 0.000 1.216 172 P CA -0.288 62.616 63.100 -0.328 0.000 0.776 172 P CB 1.073 32.225 31.700 -0.913 0.000 0.881 173 c N 4.947 123.489 118.600 -0.096 0.000 2.555 173 c HA 0.163 4.733 4.570 -0.000 0.000 0.385 173 c C 1.521 175.595 174.090 -0.026 0.000 1.296 173 c CA -0.102 56.202 56.329 -0.041 0.000 1.757 173 c CB -1.528 40.983 42.510 0.002 0.000 2.445 173 c HN 0.514 nan 8.230 nan 0.000 0.571 174 K N 4.013 124.402 120.400 -0.017 0.000 2.387 174 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 174 K C 0.852 177.472 176.600 0.032 0.000 1.022 174 K CA -0.016 56.288 56.287 0.028 0.000 1.128 174 K CB 0.251 32.770 32.500 0.030 0.000 0.853 174 K HN 0.691 nan 8.250 nan 0.000 0.523 175 R N 1.070 121.586 120.500 0.027 0.000 2.726 175 R HA 0.185 4.525 4.340 -0.000 0.000 0.272 175 R C -0.024 176.294 176.300 0.030 0.000 1.097 175 R CA -0.143 55.976 56.100 0.032 0.000 1.198 175 R CB 0.321 30.648 30.300 0.046 0.000 1.114 175 R HN -0.022 nan 8.270 nan 0.000 0.550 176 N N 0.874 119.587 118.700 0.021 0.000 2.430 176 N HA 0.182 4.922 4.740 -0.000 0.000 0.290 176 N C -1.357 174.148 175.510 -0.009 0.000 1.063 176 N CA -0.573 52.482 53.050 0.008 0.000 0.883 176 N CB 1.599 40.082 38.487 -0.005 0.000 1.465 176 N HN 0.415 nan 8.380 nan 0.000 0.493 177 N N 0.837 119.533 118.700 -0.006 0.000 2.508 177 N HA 0.060 4.800 4.740 -0.000 0.000 0.264 177 N C 0.589 176.040 175.510 -0.099 0.000 1.216 177 N CA 0.085 53.121 53.050 -0.023 0.000 0.943 177 N CB 0.959 39.458 38.487 0.018 0.000 1.113 177 N HN 0.433 nan 8.380 nan 0.000 0.447 178 D N 0.299 120.567 120.400 -0.220 0.000 2.213 178 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 178 D C -0.063 175.829 176.300 -0.679 0.000 0.961 178 D CA 1.211 54.879 54.000 -0.554 0.000 0.853 178 D CB 0.166 40.411 40.800 -0.925 0.000 0.967 178 D HN 0.369 nan 8.370 nan 0.000 0.496 179 F N -0.569 119.423 119.950 0.070 0.000 2.611 179 F HA 0.244 4.771 4.527 -0.000 0.000 0.324 179 F C 1.428 177.263 175.800 0.059 0.000 1.061 179 F CA -1.115 56.923 58.000 0.064 0.000 0.954 179 F CB 1.363 40.414 39.000 0.085 0.000 1.301 179 F HN -0.336 nan 8.300 nan 0.000 0.482 180 S N -1.191 114.664 115.700 0.259 0.000 2.558 180 S HA -0.064 4.406 4.470 -0.000 0.000 0.217 180 S C 0.574 175.256 174.600 0.137 0.000 0.975 180 S CA 0.547 58.841 58.200 0.158 0.000 0.912 180 S CB -1.016 62.259 63.200 0.125 0.000 0.776 180 S HN 0.797 nan 8.310 nan 0.000 0.526 181 N N -0.434 118.362 118.700 0.160 0.000 2.251 181 N HA 0.170 4.910 4.740 -0.000 0.000 0.217 181 N C 0.988 176.565 175.510 0.112 0.000 1.124 181 N CA -0.227 52.889 53.050 0.109 0.000 0.843 181 N CB -0.201 38.333 38.487 0.078 0.000 1.024 181 N HN 0.194 nan 8.380 nan 0.000 0.501 182 c N 1.008 119.691 118.600 0.138 0.000 2.425 182 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 182 c C 2.692 176.799 174.090 0.028 0.000 1.280 182 c CA 0.853 57.243 56.329 0.103 0.000 1.744 182 c CB -0.903 41.669 42.510 0.104 0.000 1.989 182 c HN 0.603 nan 8.230 nan 0.000 0.491 183 K N 0.732 121.148 120.400 0.027 0.000 2.020 183 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 183 K C 2.308 178.901 176.600 -0.011 0.000 1.050 183 K CA 2.011 58.299 56.287 0.001 0.000 0.929 183 K CB -0.432 32.073 32.500 0.009 0.000 0.714 183 K HN 0.363 nan 8.250 nan 0.000 0.443 184 S N 0.335 116.036 115.700 0.003 0.000 2.370 184 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 184 S C 1.895 176.483 174.600 -0.019 0.000 1.033 184 S CA 1.280 59.478 58.200 -0.004 0.000 1.011 184 S CB -0.287 62.919 63.200 0.010 0.000 0.852 184 S HN 0.342 nan 8.310 nan 0.000 0.457 185 L N 0.891 122.104 121.223 -0.017 0.000 2.046 185 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 185 L C 2.892 179.687 176.870 -0.125 0.000 1.077 185 L CA 1.312 56.114 54.840 -0.064 0.000 0.747 185 L CB -0.707 41.313 42.059 -0.065 0.000 0.896 185 L HN 0.396 nan 8.230 nan 0.000 0.432 186 A N -0.093 122.658 122.820 -0.115 0.000 1.902 186 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 186 A C 2.388 179.915 177.584 -0.095 0.000 1.181 186 A CA 1.983 53.940 52.037 -0.133 0.000 0.623 186 A CB -0.418 18.507 19.000 -0.124 0.000 0.818 186 A HN 0.311 nan 8.150 nan 0.000 0.443 187 K N -0.190 120.172 120.400 -0.063 0.000 2.025 187 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 187 K C 2.051 178.623 176.600 -0.046 0.000 1.049 187 K CA 1.648 57.909 56.287 -0.045 0.000 0.933 187 K CB -0.139 32.344 32.500 -0.029 0.000 0.714 187 K HN 0.446 nan 8.250 nan 0.000 0.438 188 K N 0.010 120.382 120.400 -0.047 0.000 2.057 188 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 188 K C 2.101 178.668 176.600 -0.055 0.000 1.050 188 K CA 1.635 57.897 56.287 -0.042 0.000 0.935 188 K CB -0.015 32.466 32.500 -0.032 0.000 0.715 188 K HN 0.212 nan 8.250 nan 0.000 0.439 189 S N 0.581 116.229 115.700 -0.087 0.000 2.562 189 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 189 S C 0.446 174.989 174.600 -0.095 0.000 0.975 189 S CA 0.087 58.223 58.200 -0.107 0.000 0.918 189 S CB -0.109 62.980 63.200 -0.186 0.000 0.772 189 S HN 0.183 nan 8.310 nan 0.000 0.531 190 K N -0.426 119.925 120.400 -0.082 0.000 3.020 190 K HA -0.197 4.122 4.320 -0.000 0.000 0.266 190 K C -0.021 176.523 176.600 -0.092 0.000 1.067 190 K CA 0.406 56.651 56.287 -0.071 0.000 0.780 190 K CB -2.851 29.619 32.500 -0.050 0.000 1.220 190 K HN 0.573 nan 8.250 nan 0.000 0.483 191 c N -0.226 118.290 118.600 -0.141 0.000 4.114 191 c HA -0.210 4.360 4.570 -0.000 0.000 0.300 191 c C 1.692 175.701 174.090 -0.134 0.000 1.423 191 c CA 1.306 57.523 56.329 -0.187 0.000 2.034 191 c CB -2.056 40.311 42.510 -0.239 0.000 1.299 191 c HN 0.636 nan 8.230 nan 0.000 0.727 192 Q N -1.110 118.622 119.800 -0.114 0.000 2.376 192 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 192 Q C 0.941 176.892 176.000 -0.081 0.000 0.921 192 Q CA 0.662 56.423 55.803 -0.071 0.000 0.911 192 Q CB 0.225 28.933 28.738 -0.050 0.000 1.032 192 Q HN 0.787 nan 8.270 nan 0.000 0.510 193 T N 1.280 115.743 114.554 -0.152 0.000 2.794 193 T HA 0.068 4.418 4.350 -0.000 0.000 0.296 193 T C 0.514 175.097 174.700 -0.196 0.000 0.949 193 T CA -0.188 61.802 62.100 -0.183 0.000 1.101 193 T CB 1.313 69.980 68.868 -0.335 0.000 0.905 193 T HN 0.068 nan 8.240 nan 0.000 0.516 194 E N 2.200 122.368 120.200 -0.054 0.000 2.204 194 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 194 E C 1.877 178.523 176.600 0.076 0.000 0.989 194 E CA 1.125 57.541 56.400 0.026 0.000 0.824 194 E CB 0.037 29.786 29.700 0.082 0.000 0.756 194 E HN 0.883 nan 8.360 nan 0.000 0.477 195 W N -0.013 121.315 121.300 0.047 0.000 2.436 195 W HA -0.015 4.645 4.660 -0.000 0.000 0.284 195 W C 1.356 177.914 176.519 0.065 0.000 1.225 195 W CA 0.461 57.841 57.345 0.058 0.000 1.271 195 W CB -0.643 28.852 29.460 0.058 0.000 1.114 195 W HN -0.030 nan 8.180 nan 0.000 0.559 196 I N 1.893 122.026 120.570 -0.728 0.000 2.315 196 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 196 I C 2.607 178.571 176.117 -0.255 0.000 1.117 196 I CA 1.459 62.344 61.300 -0.692 0.000 1.404 196 I CB -0.396 37.066 38.000 -0.897 0.000 1.071 196 I HN -0.107 nan 8.210 nan 0.000 0.419 197 K N 0.920 121.211 120.400 -0.183 0.000 2.025 197 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 197 K C 2.165 178.814 176.600 0.083 0.000 1.049 197 K CA 1.267 57.506 56.287 -0.080 0.000 0.933 197 K CB -0.227 32.299 32.500 0.043 0.000 0.714 197 K HN 0.234 nan 8.250 nan 0.000 0.438 198 K N 1.596 122.069 120.400 0.122 0.000 2.057 198 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 198 K C 1.768 178.453 176.600 0.142 0.000 1.049 198 K CA 1.390 57.769 56.287 0.153 0.000 0.931 198 K CB 0.201 32.803 32.500 0.171 0.000 0.714 198 K HN -0.022 nan 8.250 nan 0.000 0.440 199 K N -0.761 119.751 120.400 0.187 0.000 2.323 199 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 199 K C 0.279 176.937 176.600 0.096 0.000 1.043 199 K CA 0.353 56.751 56.287 0.184 0.000 0.997 199 K CB 0.691 33.461 32.500 0.450 0.000 0.807 199 K HN 0.129 nan 8.250 nan 0.000 0.497 200 c N 2.806 121.442 118.600 0.059 0.000 3.094 200 c HA 0.244 4.814 4.570 -0.000 0.000 0.262 200 c C -1.486 172.567 174.090 -0.061 0.000 1.459 200 c CA -1.275 55.054 56.329 -0.000 0.000 1.570 200 c CB 0.141 42.639 42.510 -0.020 0.000 2.056 200 c HN 0.242 nan 8.230 nan 0.000 0.499 201 P HA -0.080 nan 4.420 nan 0.000 0.221 201 P C 1.485 178.803 177.300 0.030 0.000 1.150 201 P CA 1.563 64.712 63.100 0.081 0.000 0.800 201 P CB 0.360 32.173 31.700 0.189 0.000 0.787 202 A N 0.383 123.202 122.820 -0.002 0.000 1.855 202 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 202 A C 2.528 180.057 177.584 -0.092 0.000 1.191 202 A CA 1.931 53.956 52.037 -0.020 0.000 0.613 202 A CB -1.525 17.478 19.000 0.006 0.000 0.829 202 A HN 0.137 nan 8.150 nan 0.000 0.442 203 S N -1.148 114.494 115.700 -0.098 0.000 2.400 203 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 203 S C 1.804 176.258 174.600 -0.244 0.000 1.025 203 S CA 1.482 59.606 58.200 -0.128 0.000 0.993 203 S CB -0.541 62.607 63.200 -0.086 0.000 0.808 203 S HN 0.704 nan 8.310 nan 0.000 0.478 204 c N -0.390 117.975 118.600 -0.392 0.000 2.512 204 c HA 0.267 4.837 4.570 -0.000 0.000 0.276 204 c C 1.439 174.972 174.090 -0.929 0.000 1.368 204 c CA -0.016 55.892 56.329 -0.701 0.000 1.755 204 c CB -1.084 40.806 42.510 -1.033 0.000 2.008 204 c HN 0.574 nan 8.230 nan 0.000 0.511 205 F N -2.011 117.745 119.950 -0.323 0.000 2.817 205 F HA 0.273 4.800 4.527 -0.000 0.000 0.333 205 F C 0.980 176.502 175.800 -0.464 0.000 1.085 205 F CA -0.553 57.203 58.000 -0.407 0.000 1.170 205 F CB -0.562 38.357 39.000 -0.136 0.000 1.066 205 F HN -0.037 nan 8.300 nan 0.000 0.564 206 c N 1.149 119.595 118.600 -0.258 0.000 2.560 206 c HA 0.216 4.786 4.570 -0.000 0.000 0.506 206 c C 1.726 175.708 174.090 -0.179 0.000 1.116 206 c CA -0.230 56.010 56.329 -0.149 0.000 1.425 206 c CB -2.333 40.142 42.510 -0.058 0.000 1.543 206 c HN 0.493 nan 8.230 nan 0.000 0.586 207 H N 0.488 119.584 119.070 0.044 0.000 2.299 207 H HA -0.058 4.498 4.556 -0.000 0.000 0.302 207 H C 1.456 176.793 175.328 0.014 0.000 1.078 207 H CA 1.519 57.580 56.048 0.021 0.000 1.323 207 H CB 0.079 29.856 29.762 0.026 0.000 1.381 207 H HN 0.565 nan 8.280 nan 0.000 0.498 208 N N 0.429 119.208 118.700 0.133 0.000 2.320 208 N HA 0.124 4.864 4.740 -0.000 0.000 0.237 208 N C -0.602 174.929 175.510 0.035 0.000 1.129 208 N CA -0.036 53.058 53.050 0.073 0.000 0.854 208 N CB 0.622 39.150 38.487 0.068 0.000 1.083 208 N HN 0.193 nan 8.380 nan 0.000 0.504 209 K N 0.513 120.927 120.400 0.023 0.000 2.400 209 K HA 0.432 4.752 4.320 -0.000 0.000 0.246 209 K C -0.807 175.800 176.600 0.012 0.000 0.995 209 K CA -0.927 55.361 56.287 0.002 0.000 0.840 209 K CB 2.073 34.565 32.500 -0.013 0.000 1.293 209 K HN -0.118 nan 8.250 nan 0.000 0.445 210 I N 3.552 124.129 120.570 0.013 0.000 2.308 210 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 210 I C 0.494 176.677 176.117 0.110 0.000 1.078 210 I CA 0.021 61.364 61.300 0.071 0.000 1.292 210 I CB -0.691 37.370 38.000 0.102 0.000 1.423 210 I HN 0.461 nan 8.210 nan 0.000 0.493 211 I N 0.000 120.649 120.570 0.132 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.388 61.300 0.146 0.000 1.566 211 I CB 0.000 38.045 38.000 0.075 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494