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 3fik_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 V N 1.083 121.023 119.914 0.043 0.000 2.513 2 V HA 0.627 4.744 4.120 -0.005 0.000 0.299 2 V C -0.751 175.364 176.094 0.036 0.000 1.035 2 V CA -0.520 61.805 62.300 0.043 0.000 0.889 2 V CB 1.397 33.242 31.823 0.037 0.000 0.988 2 V HN 0.672 nan 8.190 nan 0.000 0.440 3 V N 4.946 124.882 119.914 0.038 0.000 2.495 3 V HA 0.647 4.764 4.120 -0.005 0.000 0.298 3 V C -0.278 175.832 176.094 0.027 0.000 1.031 3 V CA -0.756 61.563 62.300 0.033 0.000 0.871 3 V CB 1.749 33.596 31.823 0.040 0.000 0.988 3 V HN 0.916 nan 8.190 nan 0.000 0.432 4 K N 2.712 123.123 120.400 0.019 0.000 2.542 4 K HA 0.598 4.915 4.320 -0.005 0.000 0.259 4 K C -1.578 175.024 176.600 0.003 0.000 0.932 4 K CA -0.444 55.849 56.287 0.009 0.000 0.820 4 K CB 2.354 34.856 32.500 0.003 0.000 1.345 4 K HN 0.741 nan 8.250 nan 0.000 0.432 5 C N 3.186 122.484 119.300 -0.004 0.000 2.411 5 C HA 0.480 4.937 4.460 -0.005 0.000 0.330 5 C C -0.671 174.303 174.990 -0.026 0.000 1.224 5 C CA -0.895 58.117 59.018 -0.009 0.000 1.770 5 C CB 0.439 28.175 27.740 -0.006 0.000 2.297 5 C HN 0.811 nan 8.230 nan 0.000 0.507 6 K N 5.053 125.437 120.400 -0.025 0.000 2.484 6 K HA 0.178 4.495 4.320 -0.005 0.000 0.280 6 K C -2.548 174.023 176.600 -0.049 0.000 1.013 6 K CA -0.982 55.284 56.287 -0.035 0.000 1.029 6 K CB -0.580 31.905 32.500 -0.025 0.000 0.902 6 K HN 0.474 nan 8.250 nan 0.000 0.481 7 P HA -0.147 nan 4.420 nan 0.000 0.263 7 P C -0.299 176.965 177.300 -0.060 0.000 1.145 7 P CA 0.700 63.742 63.100 -0.096 0.000 0.755 7 P CB 0.324 31.962 31.700 -0.104 0.000 0.746 8 T N -0.564 113.955 114.554 -0.058 0.000 3.646 8 T HA 0.123 4.470 4.350 -0.005 0.000 0.213 8 T C -0.241 174.445 174.700 -0.023 0.000 0.860 8 T CA 0.192 62.273 62.100 -0.030 0.000 1.045 8 T CB 0.062 68.918 68.868 -0.019 0.000 1.057 8 T HN 0.502 nan 8.240 nan 0.000 0.340 9 S N 1.782 117.469 115.700 -0.023 0.000 2.548 9 S HA 0.648 5.115 4.470 -0.005 0.000 0.276 9 S C -3.393 171.207 174.600 0.000 0.000 1.129 9 S CA -1.572 56.625 58.200 -0.005 0.000 0.931 9 S CB 1.860 65.065 63.200 0.008 0.000 1.068 9 S HN 0.055 nan 8.310 nan 0.000 0.480 10 P HA 0.195 nan 4.420 nan 0.000 0.252 10 P C 1.010 178.340 177.300 0.050 0.000 1.147 10 P CA 1.741 64.905 63.100 0.107 0.000 0.779 10 P CB -0.428 31.345 31.700 0.122 0.000 0.733 11 G N 3.208 112.035 108.800 0.044 0.000 2.138 11 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.193 11 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.193 11 G C 0.494 175.399 174.900 0.008 0.000 0.998 11 G CA -0.413 44.693 45.100 0.010 0.000 0.668 11 G HN 0.563 nan 8.290 nan 0.000 0.516 12 R N -1.196 119.295 120.500 -0.015 0.000 2.471 12 R HA 0.298 4.635 4.340 -0.005 0.000 0.367 12 R C 1.141 177.391 176.300 -0.084 0.000 0.799 12 R CA 0.118 56.202 56.100 -0.027 0.000 1.055 12 R CB 0.536 30.827 30.300 -0.015 0.000 1.704 12 R HN 0.247 nan 8.270 nan 0.000 0.531 13 R N -0.256 120.149 120.500 -0.159 0.000 2.551 13 R HA 0.169 4.506 4.340 -0.005 0.000 0.316 13 R C -0.154 175.702 176.300 -0.739 0.000 0.934 13 R CA 0.330 56.204 56.100 -0.377 0.000 1.117 13 R CB 0.634 30.698 30.300 -0.393 0.000 1.626 13 R HN 0.238 nan 8.270 nan 0.000 0.513 14 H N -1.287 117.773 119.070 -0.016 0.000 3.334 14 H HA 0.195 4.748 4.556 -0.004 0.000 0.256 14 H C -0.984 174.332 175.328 -0.021 0.000 1.162 14 H CA -0.239 55.797 56.048 -0.020 0.000 1.030 14 H CB 1.509 31.253 29.762 -0.029 0.000 2.151 14 H HN -0.105 nan 8.280 nan 0.000 0.742 15 V N 1.938 121.873 119.914 0.034 0.000 2.465 15 V HA 0.478 4.596 4.120 -0.005 0.000 0.279 15 V C -0.517 175.592 176.094 0.024 0.000 1.045 15 V CA -0.367 61.950 62.300 0.027 0.000 0.938 15 V CB 1.048 32.883 31.823 0.020 0.000 0.986 15 V HN 0.073 nan 8.190 nan 0.000 0.467 16 V N 7.617 127.547 119.914 0.027 0.000 2.588 16 V HA 0.602 4.719 4.120 -0.005 0.000 0.304 16 V C -0.016 176.097 176.094 0.032 0.000 1.042 16 V CA -0.777 61.539 62.300 0.028 0.000 0.877 16 V CB 1.917 33.756 31.823 0.027 0.000 0.996 16 V HN 0.946 nan 8.190 nan 0.000 0.425 17 K N 2.411 122.835 120.400 0.041 0.000 2.378 17 K HA 0.859 5.176 4.320 -0.005 0.000 0.244 17 K C -1.700 174.929 176.600 0.049 0.000 1.039 17 K CA -0.887 55.428 56.287 0.046 0.000 0.863 17 K CB 2.673 35.211 32.500 0.064 0.000 1.326 17 K HN 0.360 nan 8.250 nan 0.000 0.460 18 V N 1.796 121.742 119.914 0.052 0.000 2.443 18 V HA 0.367 4.484 4.120 -0.005 0.000 0.293 18 V C -1.128 175.018 176.094 0.087 0.000 1.021 18 V CA -0.832 61.515 62.300 0.079 0.000 0.848 18 V CB 1.634 33.530 31.823 0.121 0.000 0.998 18 V HN 0.406 nan 8.190 nan 0.000 0.424 19 V N 4.911 124.878 119.914 0.088 0.000 2.488 19 V HA 0.488 4.605 4.120 -0.005 0.000 0.293 19 V C -0.446 175.700 176.094 0.086 0.000 1.027 19 V CA -0.747 61.610 62.300 0.095 0.000 0.862 19 V CB 1.812 33.684 31.823 0.081 0.000 1.008 19 V HN 0.828 nan 8.190 nan 0.000 0.428 20 N N 5.481 124.239 118.700 0.096 0.000 2.456 20 N HA 0.585 5.322 4.740 -0.005 0.000 0.296 20 N C -2.803 172.747 175.510 0.067 0.000 1.102 20 N CA -1.261 51.833 53.050 0.073 0.000 0.924 20 N CB 2.646 41.175 38.487 0.069 0.000 1.186 20 N HN 0.360 nan 8.380 nan 0.000 0.492 21 P HA 0.330 nan 4.420 nan 0.000 0.295 21 P C -0.286 177.032 177.300 0.030 0.000 1.397 21 P CA -0.101 63.021 63.100 0.036 0.000 0.903 21 P CB 0.843 32.555 31.700 0.020 0.000 1.028 22 E N 2.742 122.969 120.200 0.044 0.000 2.195 22 E HA 0.046 4.393 4.350 -0.005 0.000 0.153 22 E C -1.001 175.662 176.600 0.105 0.000 0.856 22 E CA -0.024 56.401 56.400 0.042 0.000 1.326 22 E CB -0.538 29.192 29.700 0.050 0.000 1.891 22 E HN 0.285 nan 8.360 nan 0.000 0.660 23 L N 2.688 123.988 121.223 0.129 0.000 2.307 23 L HA 0.538 4.875 4.340 -0.005 0.000 0.284 23 L C -0.114 176.887 176.870 0.219 0.000 1.023 23 L CA -1.004 53.959 54.840 0.204 0.000 0.810 23 L CB 0.998 43.164 42.059 0.179 0.000 1.231 23 L HN -0.005 nan 8.230 nan 0.000 0.423 24 H N 2.172 121.279 119.070 0.061 0.000 2.505 24 H HA 0.301 4.854 4.556 -0.005 0.000 0.358 24 H C 0.250 175.587 175.328 0.016 0.000 1.304 24 H CA -0.455 55.613 56.048 0.033 0.000 1.393 24 H CB 0.922 30.703 29.762 0.032 0.000 1.591 24 H HN 0.297 nan 8.280 nan 0.000 0.595 25 K N 0.586 121.056 120.400 0.117 0.000 2.358 25 K HA 0.195 4.512 4.320 -0.005 0.000 0.197 25 K C 0.955 177.554 176.600 -0.001 0.000 1.025 25 K CA 0.085 56.371 56.287 -0.002 0.000 1.104 25 K CB 0.555 33.031 32.500 -0.040 0.000 0.855 25 K HN 0.699 nan 8.250 nan 0.000 0.531 26 G N 1.193 110.039 108.800 0.076 0.000 2.553 26 G HA2 0.196 4.153 3.960 -0.005 0.000 0.278 26 G HA3 0.196 4.153 3.960 -0.005 0.000 0.278 26 G C -0.240 174.676 174.900 0.026 0.000 1.349 26 G CA -0.325 44.803 45.100 0.047 0.000 1.037 26 G HN -0.085 nan 8.290 nan 0.000 0.508 27 K N 0.104 120.518 120.400 0.023 0.000 2.259 27 K HA 0.356 4.674 4.320 -0.005 0.000 0.249 27 K C -1.619 175.017 176.600 0.060 0.000 0.942 27 K CA -1.724 54.579 56.287 0.027 0.000 0.816 27 K CB 2.665 35.173 32.500 0.012 0.000 1.155 27 K HN 0.232 nan 8.250 nan 0.000 0.428 28 P HA 0.172 nan 4.420 nan 0.000 0.216 28 P C -0.480 177.051 177.300 0.385 0.000 1.151 28 P CA 0.407 63.611 63.100 0.173 0.000 0.863 28 P CB 0.747 32.509 31.700 0.103 0.000 0.790 29 F N -1.507 118.524 119.950 0.135 0.000 3.311 29 F HA 0.403 4.927 4.527 -0.005 0.000 0.335 29 F C 0.882 176.727 175.800 0.075 0.000 1.040 29 F CA -0.796 57.258 58.000 0.089 0.000 1.391 29 F CB -0.082 38.949 39.000 0.053 0.000 1.697 29 F HN -0.057 nan 8.300 nan 0.000 0.806 30 A N 4.734 127.375 122.820 -0.298 0.000 1.927 30 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 30 A C -0.771 176.725 177.584 -0.147 0.000 1.185 30 A CA 2.159 54.077 52.037 -0.199 0.000 0.639 30 A CB -1.509 17.350 19.000 -0.235 0.000 0.820 30 A HN 0.549 nan 8.150 nan 0.000 0.451 31 P HA -0.022 nan 4.420 nan 0.000 0.236 31 P C 0.459 177.759 177.300 -0.001 0.000 1.172 31 P CA 0.847 63.912 63.100 -0.058 0.000 0.759 31 P CB -0.044 31.647 31.700 -0.015 0.000 0.843 32 L N -2.035 119.204 121.223 0.027 0.000 3.122 32 L HA 0.245 4.582 4.340 -0.005 0.000 0.274 32 L C 0.176 177.092 176.870 0.077 0.000 1.222 32 L CA -0.238 54.608 54.840 0.009 0.000 1.028 32 L CB 0.213 42.200 42.059 -0.120 0.000 1.386 32 L HN -0.111 nan 8.230 nan 0.000 0.578 33 L N 1.707 122.966 121.223 0.060 0.000 2.334 33 L HA 0.355 4.692 4.340 -0.005 0.000 0.277 33 L C 0.351 177.250 176.870 0.048 0.000 1.075 33 L CA -0.158 54.717 54.840 0.058 0.000 0.804 33 L CB 1.101 43.191 42.059 0.051 0.000 1.174 33 L HN 0.134 nan 8.230 nan 0.000 0.438 34 E N 2.267 122.513 120.200 0.076 0.000 4.176 34 E HA 0.211 4.558 4.350 -0.005 0.000 0.222 34 E C -0.496 176.177 176.600 0.123 0.000 1.142 34 E CA -0.743 55.711 56.400 0.091 0.000 1.400 34 E CB 0.311 30.067 29.700 0.093 0.000 1.206 34 E HN 0.471 nan 8.360 nan 0.000 0.413 35 K N 0.337 120.799 120.400 0.103 0.000 2.238 35 K HA -0.275 4.042 4.320 -0.005 0.000 0.375 35 K C 0.309 176.980 176.600 0.118 0.000 1.602 35 K CA 1.728 58.074 56.287 0.098 0.000 0.888 35 K CB -1.157 31.384 32.500 0.069 0.000 1.136 35 K HN 0.444 nan 8.250 nan 0.000 0.859 36 N N -2.123 116.630 118.700 0.089 0.000 2.591 36 N HA 0.167 4.904 4.740 -0.005 0.000 0.275 36 N C -1.246 174.296 175.510 0.053 0.000 0.863 36 N CA 0.485 53.582 53.050 0.078 0.000 1.019 36 N CB 1.070 39.607 38.487 0.084 0.000 1.674 36 N HN 0.633 nan 8.380 nan 0.000 1.001 37 S N -0.007 115.722 115.700 0.049 0.000 3.662 37 S HA -0.157 4.311 4.470 -0.005 0.000 0.787 37 S C -1.243 173.377 174.600 0.033 0.000 1.315 37 S CA 0.387 58.609 58.200 0.037 0.000 1.186 37 S CB -0.232 62.987 63.200 0.032 0.000 0.500 37 S HN 0.244 nan 8.310 nan 0.000 0.528 38 K N 0.729 121.146 120.400 0.027 0.000 2.238 38 K HA 0.671 4.988 4.320 -0.005 0.000 0.239 38 K C 0.813 177.427 176.600 0.023 0.000 0.987 38 K CA -0.219 56.084 56.287 0.027 0.000 0.857 38 K CB 1.603 34.119 32.500 0.027 0.000 1.154 38 K HN 0.660 nan 8.250 nan 0.000 0.439 39 S N -0.862 114.852 115.700 0.024 0.000 2.670 39 S HA 0.176 4.643 4.470 -0.005 0.000 0.241 39 S C 1.309 175.922 174.600 0.022 0.000 1.077 39 S CA 0.222 58.434 58.200 0.021 0.000 0.899 39 S CB 0.633 63.844 63.200 0.019 0.000 0.835 39 S HN 0.962 nan 8.310 nan 0.000 0.481 40 G N 1.301 110.117 108.800 0.027 0.000 2.148 40 G HA2 0.133 4.090 3.960 -0.005 0.000 0.254 40 G HA3 0.133 4.090 3.960 -0.005 0.000 0.254 40 G C 1.124 176.040 174.900 0.026 0.000 0.981 40 G CA 0.549 45.666 45.100 0.028 0.000 0.670 40 G HN 1.888 nan 8.290 nan 0.000 0.528 41 G N -1.703 107.113 108.800 0.026 0.000 2.179 41 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.220 41 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.220 41 G C 0.274 175.185 174.900 0.020 0.000 0.990 41 G CA 0.757 45.871 45.100 0.024 0.000 0.646 41 G HN 0.931 nan 8.290 nan 0.000 0.517 42 R N 0.339 120.850 120.500 0.018 0.000 2.500 42 R HA 0.557 4.895 4.340 -0.005 0.000 0.277 42 R C 0.605 176.912 176.300 0.012 0.000 1.026 42 R CA -0.427 55.682 56.100 0.015 0.000 1.058 42 R CB 0.661 30.970 30.300 0.015 0.000 1.078 42 R HN 0.363 nan 8.270 nan 0.000 0.509 43 N N 0.379 119.084 118.700 0.010 0.000 2.566 43 N HA 0.025 4.762 4.740 -0.005 0.000 0.299 43 N C 0.670 176.184 175.510 0.006 0.000 1.277 43 N CA -0.687 52.366 53.050 0.006 0.000 0.965 43 N CB 0.531 39.020 38.487 0.003 0.000 1.142 43 N HN 0.636 nan 8.380 nan 0.000 0.596 44 N N 0.692 119.395 118.700 0.004 0.000 2.309 44 N HA -0.179 4.558 4.740 -0.005 0.000 0.182 44 N C 0.551 176.064 175.510 0.005 0.000 1.018 44 N CA 1.471 54.523 53.050 0.004 0.000 0.876 44 N CB -0.615 37.874 38.487 0.003 0.000 0.972 44 N HN 0.560 nan 8.380 nan 0.000 0.434 45 N N -1.449 117.253 118.700 0.004 0.000 2.336 45 N HA 0.195 4.932 4.740 -0.005 0.000 0.189 45 N C 1.091 176.605 175.510 0.007 0.000 1.113 45 N CA 0.552 53.605 53.050 0.005 0.000 0.858 45 N CB 0.252 38.741 38.487 0.003 0.000 0.970 45 N HN 0.282 nan 8.380 nan 0.000 0.471 46 G N -0.506 108.299 108.800 0.008 0.000 2.157 46 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.239 46 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.239 46 G C -0.148 174.760 174.900 0.013 0.000 0.982 46 G CA -0.160 44.946 45.100 0.010 0.000 0.650 46 G HN 0.427 nan 8.290 nan 0.000 0.527 47 R N -0.152 120.357 120.500 0.014 0.000 2.832 47 R HA 0.705 5.042 4.340 -0.005 0.000 0.271 47 R C 0.917 177.230 176.300 0.021 0.000 0.996 47 R CA -0.769 55.343 56.100 0.019 0.000 0.977 47 R CB 1.343 31.658 30.300 0.024 0.000 1.168 47 R HN 0.467 nan 8.270 nan 0.000 0.482 48 I N -1.159 119.427 120.570 0.028 0.000 2.529 48 I HA 0.228 4.395 4.170 -0.005 0.000 0.284 48 I C 0.607 176.748 176.117 0.041 0.000 1.082 48 I CA -0.211 61.107 61.300 0.031 0.000 1.406 48 I CB 1.303 39.322 38.000 0.031 0.000 1.405 48 I HN 0.681 nan 8.210 nan 0.000 0.548 49 T N 0.269 114.842 114.554 0.031 0.000 3.145 49 T HA 0.328 4.675 4.350 -0.005 0.000 0.281 49 T C 0.368 175.092 174.700 0.040 0.000 1.003 49 T CA -0.278 61.839 62.100 0.029 0.000 0.901 49 T CB -0.165 68.700 68.868 -0.004 0.000 1.112 49 T HN 0.754 nan 8.240 nan 0.000 0.535 50 T N 1.446 116.024 114.554 0.041 0.000 2.932 50 T HA 0.614 4.961 4.350 -0.005 0.000 0.318 50 T C -1.159 173.545 174.700 0.006 0.000 1.265 50 T CA -0.897 61.224 62.100 0.034 0.000 1.036 50 T CB 2.533 71.420 68.868 0.032 0.000 1.209 50 T HN 0.178 nan 8.240 nan 0.000 0.484 51 R N 0.785 121.260 120.500 -0.042 0.000 2.807 51 R HA 0.677 5.014 4.340 -0.005 0.000 0.276 51 R C -0.532 175.717 176.300 -0.086 0.000 0.979 51 R CA -0.957 55.020 56.100 -0.206 0.000 0.928 51 R CB 0.968 30.936 30.300 -0.553 0.000 1.191 51 R HN 0.864 nan 8.270 nan 0.000 0.471 52 H N -0.486 118.611 119.070 0.044 0.000 3.046 52 H HA -0.133 4.420 4.556 -0.005 0.000 0.249 52 H C -0.782 174.569 175.328 0.038 0.000 1.247 52 H CA 0.560 56.630 56.048 0.038 0.000 1.100 52 H CB -1.414 28.369 29.762 0.036 0.000 1.245 52 H HN 0.551 nan 8.280 nan 0.000 0.343 53 I N -0.815 119.828 120.570 0.123 0.000 2.478 53 I HA 0.586 4.753 4.170 -0.005 0.000 0.287 53 I C 0.662 176.820 176.117 0.068 0.000 1.042 53 I CA 0.272 61.625 61.300 0.088 0.000 1.067 53 I CB 1.422 39.463 38.000 0.068 0.000 1.233 53 I HN 0.274 nan 8.210 nan 0.000 0.431 54 G N 4.377 113.216 108.800 0.066 0.000 4.476 54 G HA2 0.234 4.191 3.960 -0.005 0.000 0.169 54 G HA3 0.234 4.191 3.960 -0.005 0.000 0.169 54 G C 0.147 175.079 174.900 0.053 0.000 0.802 54 G CA 0.323 45.454 45.100 0.051 0.000 0.782 54 G HN 0.886 nan 8.290 nan 0.000 0.461 55 G N -0.748 108.093 108.800 0.069 0.000 2.795 55 G HA2 0.764 4.721 3.960 -0.005 0.000 0.267 55 G HA3 0.764 4.721 3.960 -0.005 0.000 0.267 55 G C 0.491 175.445 174.900 0.089 0.000 1.362 55 G CA -0.175 44.974 45.100 0.082 0.000 1.048 55 G HN 1.582 nan 8.290 nan 0.000 0.547 56 G N -2.350 106.525 108.800 0.125 0.000 2.699 56 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.686 56 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.686 56 G C 0.346 175.297 174.900 0.085 0.000 1.301 56 G CA 0.444 45.627 45.100 0.140 0.000 0.816 56 G HN 0.964 nan 8.290 nan 0.000 0.595 57 H N 0.998 120.100 119.070 0.053 0.000 2.576 57 H HA 0.130 4.683 4.556 -0.005 0.000 0.311 57 H C 2.147 177.483 175.328 0.013 0.000 1.037 57 H CA 2.425 58.474 56.048 0.001 0.000 1.272 57 H CB 0.287 30.030 29.762 -0.032 0.000 1.497 57 H HN 0.586 nan 8.280 nan 0.000 0.642 58 K N -0.785 119.706 120.400 0.152 0.000 2.755 58 K HA 0.120 4.437 4.320 -0.005 0.000 0.214 58 K C -0.816 175.863 176.600 0.132 0.000 1.572 58 K CA 0.464 56.810 56.287 0.098 0.000 1.020 58 K CB 0.430 33.008 32.500 0.130 0.000 1.905 58 K HN 0.430 nan 8.250 nan 0.000 0.467 59 Q N -1.197 118.708 119.800 0.175 0.000 3.231 59 Q HA 0.141 4.478 4.340 -0.005 0.000 0.028 59 Q C -1.667 174.410 176.000 0.128 0.000 1.708 59 Q CA 1.212 57.102 55.803 0.145 0.000 0.242 59 Q CB -1.154 27.660 28.738 0.126 0.000 0.586 59 Q HN 0.553 nan 8.270 nan 0.000 0.322 60 A N 2.268 125.168 122.820 0.133 0.000 2.408 60 A HA 0.630 4.947 4.320 -0.005 0.000 0.295 60 A C -1.608 176.086 177.584 0.182 0.000 1.040 60 A CA -0.574 51.544 52.037 0.135 0.000 0.707 60 A CB 0.968 20.029 19.000 0.102 0.000 1.235 60 A HN 0.666 nan 8.150 nan 0.000 0.418 61 Y N 1.910 122.248 120.300 0.063 0.000 2.610 61 Y HA 0.303 4.850 4.550 -0.005 0.000 0.332 61 Y C 0.370 176.322 175.900 0.086 0.000 1.201 61 Y CA 0.125 58.265 58.100 0.066 0.000 1.465 61 Y CB 0.480 38.980 38.460 0.067 0.000 1.283 61 Y HN 0.672 nan 8.280 nan 0.000 0.563 62 R N 6.470 126.836 120.500 -0.223 0.000 2.229 62 R HA 0.337 4.674 4.340 -0.005 0.000 0.332 62 R C -1.043 174.799 176.300 -0.763 0.000 0.989 62 R CA -0.504 55.414 56.100 -0.303 0.000 0.842 62 R CB 0.832 30.925 30.300 -0.344 0.000 1.119 62 R HN 0.706 nan 8.270 nan 0.000 0.456 63 I N 4.050 124.302 120.570 -0.531 0.000 2.395 63 I HA 0.273 4.440 4.170 -0.005 0.000 0.289 63 I C -0.508 175.489 176.117 -0.200 0.000 1.023 63 I CA -0.501 60.452 61.300 -0.577 0.000 1.350 63 I CB 0.683 38.502 38.000 -0.301 0.000 1.409 63 I HN 0.285 nan 8.210 nan 0.000 0.507 64 V N 4.724 124.487 119.914 -0.251 0.000 2.994 64 V HA 0.434 4.551 4.120 -0.005 0.000 0.318 64 V C -0.634 175.230 176.094 -0.384 0.000 1.085 64 V CA -0.846 61.263 62.300 -0.318 0.000 0.998 64 V CB 1.743 33.175 31.823 -0.651 0.000 1.063 64 V HN 0.710 nan 8.190 nan 0.000 0.447 65 D N -0.384 119.834 120.400 -0.303 0.000 2.329 65 D HA 0.449 5.086 4.640 -0.005 0.000 0.232 65 D C -0.201 176.024 176.300 -0.125 0.000 1.088 65 D CA -0.137 53.766 54.000 -0.161 0.000 0.835 65 D CB 0.885 41.665 40.800 -0.034 0.000 1.078 65 D HN 0.417 nan 8.370 nan 0.000 0.495 66 F N 2.179 122.196 119.950 0.112 0.000 2.724 66 F HA 0.238 4.762 4.527 -0.005 0.000 0.306 66 F C 2.180 178.041 175.800 0.102 0.000 1.100 66 F CA -0.532 57.538 58.000 0.116 0.000 1.255 66 F CB 0.554 39.596 39.000 0.070 0.000 1.072 66 F HN 0.311 nan 8.300 nan 0.000 0.589 67 K N 0.606 121.150 120.400 0.239 0.000 2.076 67 K HA -0.011 4.306 4.320 -0.005 0.000 0.204 67 K C -0.078 176.602 176.600 0.134 0.000 1.051 67 K CA 0.668 57.045 56.287 0.150 0.000 0.949 67 K CB 0.313 32.870 32.500 0.096 0.000 0.726 67 K HN -0.158 nan 8.250 nan 0.000 0.443 68 R N 0.406 120.987 120.500 0.135 0.000 1.200 68 R HA -0.138 4.199 4.340 -0.005 0.000 0.419 68 R C -1.432 174.909 176.300 0.068 0.000 1.345 68 R CA 0.735 56.902 56.100 0.112 0.000 1.193 68 R CB -1.983 28.387 30.300 0.117 0.000 3.456 68 R HN 0.644 nan 8.270 nan 0.000 0.497 69 N N 1.625 120.355 118.700 0.049 0.000 2.902 69 N HA 0.652 5.389 4.740 -0.005 0.000 0.268 69 N C -1.357 174.158 175.510 0.008 0.000 1.450 69 N CA -1.074 51.984 53.050 0.013 0.000 0.819 69 N CB 1.045 39.521 38.487 -0.019 0.000 1.540 69 N HN 0.523 nan 8.380 nan 0.000 0.545 70 K N -0.435 119.952 120.400 -0.023 0.000 5.248 70 K HA -0.151 4.166 4.320 -0.005 0.000 0.573 70 K C -1.949 174.664 176.600 0.021 0.000 2.577 70 K CA 0.436 56.708 56.287 -0.025 0.000 2.028 70 K CB -0.300 32.158 32.500 -0.070 0.000 2.551 70 K HN 0.755 nan 8.250 nan 0.000 0.155 71 D N -0.137 120.274 120.400 0.019 0.000 2.521 71 D HA 0.319 4.957 4.640 -0.005 0.000 0.195 71 D C 0.306 176.618 176.300 0.020 0.000 1.286 71 D CA 0.906 54.921 54.000 0.025 0.000 0.854 71 D CB 1.181 41.991 40.800 0.016 0.000 1.723 71 D HN 0.866 nan 8.370 nan 0.000 0.550 72 G N 2.968 111.784 108.800 0.027 0.000 2.157 72 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.239 72 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.239 72 G C 0.017 174.935 174.900 0.029 0.000 0.982 72 G CA 0.068 45.181 45.100 0.021 0.000 0.650 72 G HN 0.450 nan 8.290 nan 0.000 0.527 73 I N 1.800 122.401 120.570 0.053 0.000 2.406 73 I HA 0.446 4.613 4.170 -0.005 0.000 0.290 73 I C -2.262 173.934 176.117 0.131 0.000 0.999 73 I CA -3.043 58.304 61.300 0.080 0.000 1.124 73 I CB 1.435 39.472 38.000 0.061 0.000 1.289 73 I HN -0.106 nan 8.210 nan 0.000 0.441 74 P HA 0.565 nan 4.420 nan 0.000 0.287 74 P C -0.933 176.404 177.300 0.063 0.000 1.270 74 P CA -0.334 62.803 63.100 0.062 0.000 0.844 74 P CB 2.451 34.165 31.700 0.023 0.000 1.068 75 A N 1.313 124.059 122.820 -0.124 0.000 2.443 75 A HA 0.711 5.028 4.320 -0.005 0.000 0.278 75 A C 0.518 177.976 177.584 -0.209 0.000 1.252 75 A CA -0.061 51.771 52.037 -0.342 0.000 0.816 75 A CB 0.843 19.298 19.000 -0.908 0.000 1.369 75 A HN 0.368 nan 8.150 nan 0.000 0.446 76 V N -4.115 115.667 119.914 -0.220 0.000 3.294 76 V HA 0.401 4.518 4.120 -0.005 0.000 0.255 76 V C -0.004 176.020 176.094 -0.117 0.000 1.528 76 V CA 0.406 62.627 62.300 -0.130 0.000 1.086 76 V CB -0.543 31.225 31.823 -0.091 0.000 0.906 76 V HN 1.663 nan 8.190 nan 0.000 0.433 77 V N 1.488 121.317 119.914 -0.142 0.000 3.457 77 V HA -0.194 3.923 4.120 -0.005 0.000 0.472 77 V C 1.069 177.122 176.094 -0.069 0.000 0.682 77 V CA 1.313 63.554 62.300 -0.098 0.000 1.992 77 V CB -1.880 29.904 31.823 -0.065 0.000 2.437 77 V HN 0.859 nan 8.190 nan 0.000 0.499 78 E N 4.169 124.326 120.200 -0.071 0.000 2.132 78 E HA 0.172 4.519 4.350 -0.005 0.000 0.193 78 E C 1.023 177.602 176.600 -0.035 0.000 0.951 78 E CA 0.539 56.906 56.400 -0.056 0.000 0.843 78 E CB 0.551 30.200 29.700 -0.084 0.000 0.807 78 E HN 0.768 nan 8.360 nan 0.000 0.467 79 R N -0.261 120.211 120.500 -0.046 0.000 2.867 79 R HA 0.580 4.917 4.340 -0.005 0.000 0.268 79 R C -1.084 175.192 176.300 -0.040 0.000 1.014 79 R CA -0.793 55.258 56.100 -0.081 0.000 0.946 79 R CB 1.631 31.805 30.300 -0.210 0.000 1.208 79 R HN -0.028 nan 8.270 nan 0.000 0.477 80 L N 1.841 123.048 121.223 -0.027 0.000 2.406 80 L HA 0.477 4.814 4.340 -0.005 0.000 0.270 80 L C -0.648 176.256 176.870 0.057 0.000 0.982 80 L CA -0.532 54.331 54.840 0.039 0.000 0.843 80 L CB 1.629 43.749 42.059 0.102 0.000 1.225 80 L HN 0.491 nan 8.230 nan 0.000 0.412 81 E N 1.434 121.648 120.200 0.023 0.000 2.446 81 E HA 0.302 4.649 4.350 -0.005 0.000 0.276 81 E C -1.599 175.040 176.600 0.066 0.000 0.969 81 E CA -0.819 55.603 56.400 0.038 0.000 0.800 81 E CB 2.787 32.463 29.700 -0.039 0.000 1.341 81 E HN 0.268 nan 8.360 nan 0.000 0.460 82 Y N 0.777 121.058 120.300 -0.030 0.000 2.304 82 Y HA 0.281 4.828 4.550 -0.005 0.000 0.327 82 Y C -0.370 175.493 175.900 -0.061 0.000 1.209 82 Y CA 0.300 58.384 58.100 -0.026 0.000 1.299 82 Y CB 0.989 39.438 38.460 -0.018 0.000 1.249 82 Y HN 0.439 nan 8.280 nan 0.000 0.519 83 D N 5.322 125.467 120.400 -0.426 0.000 2.498 83 D HA 0.399 5.036 4.640 -0.005 0.000 0.247 83 D C -2.236 173.814 176.300 -0.418 0.000 1.070 83 D CA -2.008 51.838 54.000 -0.256 0.000 0.842 83 D CB 2.237 42.931 40.800 -0.177 0.000 1.361 83 D HN 0.297 nan 8.370 nan 0.000 0.484 84 P HA 0.143 nan 4.420 nan 0.000 0.268 84 P C -0.292 177.035 177.300 0.044 0.000 1.248 84 P CA 0.269 63.427 63.100 0.096 0.000 0.851 84 P CB 0.175 32.006 31.700 0.218 0.000 1.238 85 N N -0.929 117.792 118.700 0.035 0.000 2.238 85 N HA 0.194 4.931 4.740 -0.005 0.000 0.235 85 N C 0.298 175.836 175.510 0.047 0.000 1.209 85 N CA -0.482 52.609 53.050 0.069 0.000 0.879 85 N CB 0.554 39.115 38.487 0.122 0.000 1.136 85 N HN -0.139 nan 8.380 nan 0.000 0.517 86 R N -0.927 119.577 120.500 0.006 0.000 2.752 86 R HA 0.320 4.657 4.340 -0.005 0.000 0.271 86 R C -0.615 175.677 176.300 -0.015 0.000 1.026 86 R CA -0.658 55.451 56.100 0.015 0.000 0.901 86 R CB 1.243 31.574 30.300 0.051 0.000 1.243 86 R HN 0.219 nan 8.270 nan 0.000 0.463 87 S N -0.279 115.429 115.700 0.013 0.000 2.768 87 S HA 0.438 4.906 4.470 -0.005 0.000 0.246 87 S C 0.113 174.794 174.600 0.135 0.000 1.006 87 S CA -0.194 58.033 58.200 0.045 0.000 1.075 87 S CB 0.097 63.321 63.200 0.039 0.000 0.786 87 S HN 0.597 nan 8.310 nan 0.000 0.468 88 A N 0.669 123.538 122.820 0.081 0.000 2.568 88 A HA 0.788 5.105 4.320 -0.005 0.000 0.291 88 A C -0.816 176.771 177.584 0.006 0.000 1.159 88 A CA -1.036 51.050 52.037 0.083 0.000 0.679 88 A CB 0.695 19.733 19.000 0.063 0.000 1.285 88 A HN 0.323 nan 8.150 nan 0.000 0.428 89 N N -1.563 117.136 118.700 -0.002 0.000 2.992 89 N HA 0.828 5.565 4.740 -0.005 0.000 0.338 89 N C -1.111 174.362 175.510 -0.063 0.000 1.376 89 N CA -0.246 52.763 53.050 -0.069 0.000 0.778 89 N CB 0.975 39.445 38.487 -0.029 0.000 1.232 89 N HN 0.664 nan 8.380 nan 0.000 0.581 90 I N -0.966 119.552 120.570 -0.087 0.000 3.102 90 I HA 0.752 4.919 4.170 -0.005 0.000 0.310 90 I C -1.854 174.209 176.117 -0.090 0.000 1.246 90 I CA -0.685 60.532 61.300 -0.138 0.000 0.979 90 I CB 2.119 39.912 38.000 -0.345 0.000 1.267 90 I HN 0.537 nan 8.210 nan 0.000 0.451 91 A N 4.717 127.505 122.820 -0.053 0.000 2.429 91 A HA 0.629 4.946 4.320 -0.005 0.000 0.289 91 A C -1.710 175.938 177.584 0.107 0.000 1.043 91 A CA -0.504 51.539 52.037 0.010 0.000 0.722 91 A CB 0.973 19.985 19.000 0.021 0.000 1.243 91 A HN 0.710 nan 8.150 nan 0.000 0.415 92 L N 2.769 124.068 121.223 0.127 0.000 2.513 92 L HA 0.397 4.734 4.340 -0.005 0.000 0.272 92 L C 0.032 176.910 176.870 0.014 0.000 1.187 92 L CA 0.722 55.652 54.840 0.150 0.000 0.895 92 L CB 0.825 42.930 42.059 0.076 0.000 1.147 92 L HN 0.622 nan 8.230 nan 0.000 0.483 93 V N 6.689 126.582 119.914 -0.035 0.000 2.815 93 V HA 0.665 4.782 4.120 -0.005 0.000 0.314 93 V C -1.098 174.878 176.094 -0.196 0.000 1.064 93 V CA -0.810 61.404 62.300 -0.143 0.000 0.952 93 V CB 2.067 33.784 31.823 -0.177 0.000 1.020 93 V HN 0.738 nan 8.190 nan 0.000 0.439 94 L N 6.014 127.088 121.223 -0.247 0.000 2.439 94 L HA 0.599 4.936 4.340 -0.005 0.000 0.270 94 L C -1.279 175.445 176.870 -0.244 0.000 0.972 94 L CA -0.150 54.574 54.840 -0.195 0.000 0.836 94 L CB 1.663 43.629 42.059 -0.155 0.000 1.255 94 L HN 0.657 nan 8.230 nan 0.000 0.404 95 Y N 2.854 123.099 120.300 -0.091 0.000 2.295 95 Y HA 0.341 4.888 4.550 -0.005 0.000 0.331 95 Y C 0.725 176.591 175.900 -0.058 0.000 1.311 95 Y CA -0.123 57.938 58.100 -0.066 0.000 1.430 95 Y CB 0.846 39.268 38.460 -0.063 0.000 1.339 95 Y HN 0.420 nan 8.280 nan 0.000 0.552 96 K N 1.680 122.177 120.400 0.163 0.000 3.000 96 K HA 0.104 4.421 4.320 -0.005 0.000 0.239 96 K C -1.031 175.606 176.600 0.061 0.000 1.269 96 K CA 0.174 56.500 56.287 0.066 0.000 1.220 96 K CB -0.264 32.261 32.500 0.041 0.000 1.645 96 K HN 0.723 nan 8.250 nan 0.000 0.423 97 D N -2.209 118.229 120.400 0.064 0.000 2.520 97 D HA 0.035 4.672 4.640 -0.005 0.000 0.386 97 D C 0.682 176.990 176.300 0.014 0.000 1.267 97 D CA 0.028 54.043 54.000 0.026 0.000 0.958 97 D CB 0.215 41.014 40.800 -0.002 0.000 1.462 97 D HN 0.182 nan 8.370 nan 0.000 0.438 98 G N 0.466 109.279 108.800 0.021 0.000 2.142 98 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.225 98 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.225 98 G C -0.270 174.624 174.900 -0.011 0.000 1.015 98 G CA 0.188 45.286 45.100 -0.002 0.000 0.716 98 G HN 0.629 nan 8.290 nan 0.000 0.508 99 E N -0.345 119.863 120.200 0.013 0.000 2.266 99 E HA 0.732 5.079 4.350 -0.005 0.000 0.268 99 E C 0.126 176.764 176.600 0.063 0.000 0.879 99 E CA -1.100 55.299 56.400 -0.002 0.000 0.762 99 E CB 1.313 30.968 29.700 -0.075 0.000 1.199 99 E HN 0.333 nan 8.360 nan 0.000 0.422 100 R N 2.380 122.852 120.500 -0.047 0.000 2.854 100 R HA 0.658 4.996 4.340 -0.005 0.000 0.271 100 R C -0.312 175.910 176.300 -0.131 0.000 0.996 100 R CA -0.737 55.275 56.100 -0.147 0.000 0.961 100 R CB 2.073 32.114 30.300 -0.431 0.000 1.182 100 R HN 0.532 nan 8.270 nan 0.000 0.479 101 R N 0.186 120.575 120.500 -0.184 0.000 2.829 101 R HA 0.366 4.703 4.340 -0.005 0.000 0.267 101 R C -1.472 174.632 176.300 -0.327 0.000 1.051 101 R CA -0.937 55.020 56.100 -0.237 0.000 0.927 101 R CB 0.984 31.266 30.300 -0.030 0.000 1.292 101 R HN 0.324 nan 8.270 nan 0.000 0.445 102 Y N 0.508 120.768 120.300 -0.067 0.000 2.496 102 Y HA 0.674 5.221 4.550 -0.005 0.000 0.331 102 Y C 0.077 175.939 175.900 -0.062 0.000 1.140 102 Y CA -1.194 56.860 58.100 -0.077 0.000 1.166 102 Y CB 1.272 39.665 38.460 -0.111 0.000 1.249 102 Y HN 0.403 nan 8.280 nan 0.000 0.479 103 I N 1.599 122.267 120.570 0.164 0.000 2.802 103 I HA 0.266 4.433 4.170 -0.005 0.000 0.298 103 I C -0.422 175.773 176.117 0.131 0.000 1.176 103 I CA -0.653 60.728 61.300 0.135 0.000 1.025 103 I CB 1.703 39.762 38.000 0.098 0.000 1.243 103 I HN 0.610 nan 8.210 nan 0.000 0.424 104 L N 5.938 127.268 121.223 0.178 0.000 2.093 104 L HA 0.266 4.603 4.340 -0.005 0.000 0.208 104 L C 0.750 177.681 176.870 0.100 0.000 1.085 104 L CA 1.163 56.088 54.840 0.142 0.000 0.755 104 L CB -0.505 41.670 42.059 0.193 0.000 0.904 104 L HN 0.763 nan 8.230 nan 0.000 0.435 105 A N -1.438 121.452 122.820 0.117 0.000 2.585 105 A HA 0.515 4.832 4.320 -0.005 0.000 0.299 105 A C -2.639 174.994 177.584 0.081 0.000 1.047 105 A CA -0.964 51.123 52.037 0.083 0.000 0.723 105 A CB 0.418 19.464 19.000 0.076 0.000 1.275 105 A HN -0.178 nan 8.150 nan 0.000 0.408 106 P HA 0.248 nan 4.420 nan 0.000 0.302 106 P C 0.413 177.734 177.300 0.035 0.000 1.301 106 P CA 0.044 63.159 63.100 0.025 0.000 0.745 106 P CB 0.809 32.510 31.700 0.002 0.000 1.331 107 K N -1.109 119.299 120.400 0.012 0.000 2.323 107 K HA 0.082 4.399 4.320 -0.005 0.000 0.197 107 K C 2.033 178.630 176.600 -0.004 0.000 1.043 107 K CA 0.934 57.221 56.287 0.000 0.000 0.997 107 K CB -0.843 31.641 32.500 -0.027 0.000 0.807 107 K HN 0.509 nan 8.250 nan 0.000 0.497 108 G N 1.137 109.934 108.800 -0.004 0.000 2.421 108 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.217 108 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.217 108 G C 0.530 175.431 174.900 0.002 0.000 1.143 108 G CA 0.636 45.733 45.100 -0.005 0.000 0.784 108 G HN 0.373 nan 8.290 nan 0.000 0.541 109 L N -0.671 120.558 121.223 0.009 0.000 3.598 109 L HA -0.163 4.174 4.340 -0.005 0.000 0.422 109 L C 0.369 177.249 176.870 0.016 0.000 1.262 109 L CA 0.759 55.608 54.840 0.016 0.000 0.889 109 L CB -2.008 40.061 42.059 0.017 0.000 1.857 109 L HN 0.605 nan 8.230 nan 0.000 0.858 110 K N -1.197 119.210 120.400 0.012 0.000 2.367 110 K HA 0.975 5.292 4.320 -0.005 0.000 0.272 110 K C -0.620 175.985 176.600 0.009 0.000 1.046 110 K CA -0.578 55.717 56.287 0.013 0.000 0.895 110 K CB 1.989 34.494 32.500 0.008 0.000 1.512 110 K HN 0.048 nan 8.250 nan 0.000 0.433 111 A N -0.668 122.158 122.820 0.010 0.000 2.384 111 A HA 0.742 5.059 4.320 -0.005 0.000 0.312 111 A C 0.599 178.180 177.584 -0.005 0.000 1.113 111 A CA -0.244 51.794 52.037 0.002 0.000 0.779 111 A CB 0.864 19.873 19.000 0.017 0.000 1.307 111 A HN 1.416 nan 8.150 nan 0.000 0.436 112 G N 0.735 109.523 108.800 -0.019 0.000 2.141 112 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.242 112 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.242 112 G C -0.302 174.583 174.900 -0.026 0.000 0.982 112 G CA 0.383 45.469 45.100 -0.022 0.000 0.662 112 G HN 0.908 nan 8.290 nan 0.000 0.527 113 D N 0.055 120.437 120.400 -0.031 0.000 2.372 113 D HA 0.453 5.091 4.640 -0.005 0.000 0.243 113 D C 0.592 176.867 176.300 -0.042 0.000 1.121 113 D CA 0.198 54.179 54.000 -0.032 0.000 0.898 113 D CB 0.651 41.430 40.800 -0.035 0.000 1.202 113 D HN 0.199 nan 8.370 nan 0.000 0.428 114 Q N 2.401 122.179 119.800 -0.036 0.000 2.361 114 Q HA 0.324 4.661 4.340 -0.005 0.000 0.250 114 Q C -1.135 174.839 176.000 -0.044 0.000 1.023 114 Q CA -0.285 55.495 55.803 -0.039 0.000 0.915 114 Q CB -0.026 28.695 28.738 -0.027 0.000 1.238 114 Q HN 0.507 nan 8.270 nan 0.000 0.451 115 I N 0.149 120.682 120.570 -0.063 0.000 2.474 115 I HA 0.460 4.627 4.170 -0.005 0.000 0.294 115 I C 0.654 176.733 176.117 -0.062 0.000 1.005 115 I CA -0.862 60.398 61.300 -0.066 0.000 1.113 115 I CB 1.946 39.894 38.000 -0.087 0.000 1.289 115 I HN 0.577 nan 8.210 nan 0.000 0.436 116 Q N 4.212 123.991 119.800 -0.034 0.000 1.755 116 Q HA -0.050 4.287 4.340 -0.005 0.000 0.320 116 Q C 0.633 176.637 176.000 0.006 0.000 0.959 116 Q CA 2.796 58.596 55.803 -0.006 0.000 0.889 116 Q CB 0.180 28.923 28.738 0.008 0.000 0.920 116 Q HN 1.045 nan 8.270 nan 0.000 0.421 117 S N -2.837 112.879 115.700 0.026 0.000 4.597 117 S HA 0.073 4.540 4.470 -0.005 0.000 0.049 117 S C 0.036 174.669 174.600 0.054 0.000 0.858 117 S CA -0.138 58.108 58.200 0.075 0.000 0.952 117 S CB -1.423 61.927 63.200 0.250 0.000 0.460 117 S HN 0.620 nan 8.310 nan 0.000 0.794 118 G N 0.689 109.502 108.800 0.021 0.000 2.391 118 G HA2 0.441 4.398 3.960 -0.005 0.000 0.234 118 G HA3 0.441 4.398 3.960 -0.005 0.000 0.234 118 G C 0.522 175.431 174.900 0.015 0.000 1.284 118 G CA 0.533 45.642 45.100 0.016 0.000 0.873 118 G HN 0.812 nan 8.290 nan 0.000 0.549 119 V N 0.811 120.737 119.914 0.021 0.000 3.368 119 V HA 0.177 4.294 4.120 -0.005 0.000 0.255 119 V C 0.927 177.034 176.094 0.021 0.000 1.466 119 V CA 1.210 63.526 62.300 0.026 0.000 1.095 119 V CB 0.868 32.710 31.823 0.031 0.000 0.899 119 V HN 0.811 nan 8.190 nan 0.000 0.440 120 D N -0.233 120.177 120.400 0.016 0.000 2.583 120 D HA 0.400 5.038 4.640 -0.005 0.000 0.282 120 D C -0.069 176.238 176.300 0.011 0.000 1.485 120 D CA 0.758 54.767 54.000 0.014 0.000 0.834 120 D CB 0.884 41.692 40.800 0.014 0.000 1.258 120 D HN 0.348 nan 8.370 nan 0.000 0.470 121 A N 0.786 123.611 122.820 0.010 0.000 2.359 121 A HA 0.833 5.150 4.320 -0.005 0.000 0.303 121 A C 0.271 177.856 177.584 0.003 0.000 1.066 121 A CA 0.039 52.080 52.037 0.007 0.000 0.730 121 A CB 0.960 19.964 19.000 0.008 0.000 1.211 121 A HN 0.979 nan 8.150 nan 0.000 0.439 122 A N 0.666 123.487 122.820 0.001 0.000 4.207 122 A HA 0.083 4.400 4.320 -0.005 0.000 0.604 122 A C -0.432 177.149 177.584 -0.005 0.000 0.810 122 A CA 0.804 52.839 52.037 -0.003 0.000 0.449 122 A CB -1.073 17.924 19.000 -0.005 0.000 3.445 122 A HN 2.443 nan 8.150 nan 0.000 0.518 123 I N 1.216 121.782 120.570 -0.007 0.000 2.529 123 I HA 0.749 4.916 4.170 -0.005 0.000 0.284 123 I C -0.413 175.695 176.117 -0.014 0.000 1.088 123 I CA 0.599 61.893 61.300 -0.009 0.000 1.062 123 I CB 1.150 39.148 38.000 -0.004 0.000 1.218 123 I HN 1.340 nan 8.210 nan 0.000 0.442 124 K N 5.529 125.917 120.400 -0.021 0.000 2.842 124 K HA 0.593 4.910 4.320 -0.005 0.000 0.293 124 K C -3.202 173.379 176.600 -0.032 0.000 1.068 124 K CA -1.517 54.755 56.287 -0.025 0.000 0.827 124 K CB 0.531 33.017 32.500 -0.022 0.000 1.524 124 K HN 0.065 nan 8.250 nan 0.000 0.368 125 P HA 0.072 nan 4.420 nan 0.000 0.263 125 P C 0.379 177.650 177.300 -0.048 0.000 1.195 125 P CA 1.808 64.885 63.100 -0.038 0.000 0.762 125 P CB 0.541 32.224 31.700 -0.029 0.000 0.799 126 G N 1.847 110.607 108.800 -0.067 0.000 2.143 126 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.249 126 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.249 126 G C 0.011 174.874 174.900 -0.061 0.000 0.981 126 G CA -0.415 44.641 45.100 -0.074 0.000 0.665 126 G HN 0.617 nan 8.290 nan 0.000 0.528 127 N N -0.405 118.260 118.700 -0.057 0.000 2.264 127 N HA 0.653 5.390 4.740 -0.005 0.000 0.288 127 N C -1.036 174.452 175.510 -0.037 0.000 1.094 127 N CA -0.056 52.973 53.050 -0.034 0.000 0.817 127 N CB 2.314 40.788 38.487 -0.022 0.000 1.604 127 N HN 0.135 nan 8.380 nan 0.000 0.473 128 T N 0.900 115.443 114.554 -0.019 0.000 2.868 128 T HA 0.625 4.972 4.350 -0.005 0.000 0.306 128 T C -0.694 174.010 174.700 0.007 0.000 1.224 128 T CA -0.457 61.639 62.100 -0.007 0.000 1.012 128 T CB 2.048 70.913 68.868 -0.006 0.000 1.221 128 T HN 0.238 nan 8.240 nan 0.000 0.499 129 L N 0.984 122.215 121.223 0.015 0.000 2.403 129 L HA 0.566 4.903 4.340 -0.005 0.000 0.253 129 L C -2.576 174.308 176.870 0.023 0.000 1.045 129 L CA -2.716 52.134 54.840 0.016 0.000 0.845 129 L CB 2.771 44.837 42.059 0.012 0.000 1.447 129 L HN 0.403 nan 8.230 nan 0.000 0.411 130 P HA 0.007 nan 4.420 nan 0.000 0.269 130 P C 0.043 177.357 177.300 0.023 0.000 1.211 130 P CA 0.093 63.207 63.100 0.023 0.000 0.781 130 P CB 0.301 32.013 31.700 0.021 0.000 0.877 131 M N 1.209 120.823 119.600 0.023 0.000 2.431 131 M HA 0.173 4.650 4.480 -0.005 0.000 0.237 131 M C 1.219 177.531 176.300 0.020 0.000 1.130 131 M CA 0.487 55.800 55.300 0.021 0.000 1.002 131 M CB -0.134 32.477 32.600 0.018 0.000 1.524 131 M HN 0.111 nan 8.290 nan 0.000 0.482 132 R N -0.355 120.158 120.500 0.022 0.000 2.299 132 R HA 0.158 4.495 4.340 -0.005 0.000 0.197 132 R C 0.094 176.405 176.300 0.018 0.000 0.971 132 R CA 0.568 56.681 56.100 0.022 0.000 1.030 132 R CB -0.272 30.043 30.300 0.025 0.000 0.932 132 R HN 0.411 nan 8.270 nan 0.000 0.477 133 N N 0.446 119.156 118.700 0.016 0.000 2.160 133 N HA 0.240 4.977 4.740 -0.005 0.000 0.226 133 N C -0.582 174.935 175.510 0.011 0.000 1.256 133 N CA -0.107 52.951 53.050 0.013 0.000 0.890 133 N CB 1.317 39.811 38.487 0.012 0.000 1.116 133 N HN 0.130 nan 8.380 nan 0.000 0.517 134 I N 3.683 124.261 120.570 0.013 0.000 2.312 134 I HA 0.252 4.419 4.170 -0.005 0.000 0.290 134 I C -2.118 174.004 176.117 0.010 0.000 1.008 134 I CA -1.900 59.407 61.300 0.012 0.000 1.226 134 I CB 1.736 39.747 38.000 0.018 0.000 1.371 134 I HN -0.294 nan 8.210 nan 0.000 0.468 135 P HA 0.025 nan 4.420 nan 0.000 0.268 135 P C -0.205 177.097 177.300 0.003 0.000 1.205 135 P CA -0.161 62.941 63.100 0.004 0.000 0.771 135 P CB 0.705 32.405 31.700 0.000 0.000 0.858 136 V N -0.348 119.568 119.914 0.004 0.000 2.681 136 V HA 0.252 4.369 4.120 -0.005 0.000 0.306 136 V C 1.305 177.400 176.094 0.002 0.000 1.077 136 V CA 0.415 62.717 62.300 0.004 0.000 1.224 136 V CB -1.392 30.433 31.823 0.004 0.000 0.879 136 V HN 1.069 nan 8.190 nan 0.000 0.494 137 G N 2.110 110.912 108.800 0.004 0.000 2.248 137 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.252 137 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.252 137 G C 0.141 175.038 174.900 -0.005 0.000 1.085 137 G CA 0.245 45.347 45.100 0.002 0.000 0.845 137 G HN 1.634 nan 8.290 nan 0.000 0.494 138 S N -0.286 115.417 115.700 0.005 0.000 2.600 138 S HA 0.686 5.153 4.470 -0.005 0.000 0.265 138 S C 1.171 175.772 174.600 0.002 0.000 1.325 138 S CA 0.769 58.971 58.200 0.003 0.000 1.002 138 S CB 0.437 63.650 63.200 0.022 0.000 0.921 138 S HN 1.333 nan 8.310 nan 0.000 0.554 139 T N 0.898 115.432 114.554 -0.034 0.000 2.882 139 T HA 0.646 4.993 4.350 -0.005 0.000 0.287 139 T C -0.579 174.187 174.700 0.110 0.000 0.992 139 T CA -0.765 61.293 62.100 -0.070 0.000 1.076 139 T CB 1.038 69.739 68.868 -0.279 0.000 0.961 139 T HN 0.364 nan 8.240 nan 0.000 0.490 140 V N 3.727 123.824 119.914 0.305 0.000 2.577 140 V HA 0.273 4.390 4.120 -0.005 0.000 0.303 140 V C 0.969 177.235 176.094 0.288 0.000 1.042 140 V CA -0.887 61.564 62.300 0.251 0.000 0.872 140 V CB 1.517 33.430 31.823 0.151 0.000 0.998 140 V HN 1.129 nan 8.190 nan 0.000 0.423 141 H N 2.850 121.994 119.070 0.123 0.000 2.547 141 H HA 0.178 4.731 4.556 -0.005 0.000 0.272 141 H C 0.352 175.708 175.328 0.047 0.000 0.989 141 H CA 0.879 56.995 56.048 0.113 0.000 1.214 141 H CB 0.358 30.191 29.762 0.117 0.000 1.389 141 H HN 0.641 nan 8.280 nan 0.000 0.577 142 N N -0.175 118.219 118.700 -0.509 0.000 6.624 142 N HA -0.031 4.706 4.740 -0.005 0.000 0.116 142 N C -0.747 174.517 175.510 -0.411 0.000 0.954 142 N CA 0.405 53.099 53.050 -0.594 0.000 1.155 142 N CB 0.267 38.240 38.487 -0.856 0.000 1.396 142 N HN 0.129 nan 8.380 nan 0.000 1.009 143 V N 0.022 119.795 119.914 -0.234 0.000 3.610 143 V HA 0.810 4.927 4.120 -0.005 0.000 0.285 143 V C 0.360 176.395 176.094 -0.099 0.000 1.012 143 V CA -0.138 62.097 62.300 -0.108 0.000 0.975 143 V CB 1.252 33.022 31.823 -0.088 0.000 1.247 143 V HN 0.808 nan 8.190 nan 0.000 0.424 144 E N -0.744 119.432 120.200 -0.041 0.000 2.340 144 E HA 0.476 4.823 4.350 -0.005 0.000 0.273 144 E C 0.002 176.577 176.600 -0.041 0.000 0.891 144 E CA -0.991 55.393 56.400 -0.026 0.000 0.757 144 E CB 2.167 31.882 29.700 0.026 0.000 1.231 144 E HN 0.762 nan 8.360 nan 0.000 0.439 145 M N 3.034 122.605 119.600 -0.049 0.000 2.556 145 M HA 0.324 4.801 4.480 -0.005 0.000 0.264 145 M C -0.369 175.900 176.300 -0.052 0.000 1.163 145 M CA 1.316 56.574 55.300 -0.070 0.000 1.186 145 M CB 0.390 32.941 32.600 -0.082 0.000 1.321 145 M HN 0.288 nan 8.290 nan 0.000 0.485 146 K N -0.276 120.110 120.400 -0.023 0.000 2.562 146 K HA 0.399 4.716 4.320 -0.005 0.000 0.267 146 K C -2.807 173.802 176.600 0.015 0.000 0.938 146 K CA -1.907 54.376 56.287 -0.007 0.000 0.840 146 K CB 1.687 34.180 32.500 -0.011 0.000 1.390 146 K HN -0.231 nan 8.250 nan 0.000 0.428 147 P HA -0.024 nan 4.420 nan 0.000 0.259 147 P C 0.162 177.485 177.300 0.039 0.000 1.163 147 P CA 1.655 64.779 63.100 0.039 0.000 0.760 147 P CB 0.345 32.066 31.700 0.034 0.000 0.762 148 G N 2.732 111.565 108.800 0.055 0.000 2.141 148 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.231 148 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.231 148 G C 0.764 175.698 174.900 0.056 0.000 0.984 148 G CA 0.296 45.429 45.100 0.056 0.000 0.660 148 G HN 0.533 nan 8.290 nan 0.000 0.525 149 K N -1.154 119.279 120.400 0.054 0.000 2.353 149 K HA 0.454 4.772 4.320 -0.005 0.000 0.206 149 K C 1.919 178.555 176.600 0.060 0.000 1.191 149 K CA 0.414 56.727 56.287 0.042 0.000 0.897 149 K CB 0.382 32.888 32.500 0.009 0.000 1.283 149 K HN 1.215 nan 8.250 nan 0.000 0.477 150 G N 1.680 110.518 108.800 0.064 0.000 2.162 150 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.260 150 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.260 150 G C 0.508 175.362 174.900 -0.076 0.000 0.976 150 G CA 0.505 45.662 45.100 0.095 0.000 0.655 150 G HN 0.726 nan 8.290 nan 0.000 0.533 151 G N -1.065 107.686 108.800 -0.082 0.000 2.829 151 G HA2 0.225 4.182 3.960 -0.005 0.000 0.628 151 G HA3 0.225 4.182 3.960 -0.005 0.000 0.628 151 G C 0.355 175.142 174.900 -0.188 0.000 1.412 151 G CA 0.789 45.803 45.100 -0.144 0.000 0.864 151 G HN 1.796 nan 8.290 nan 0.000 0.544 152 Q N -1.581 118.116 119.800 -0.172 0.000 2.215 152 Q HA 0.446 4.783 4.340 -0.005 0.000 0.257 152 Q C 0.666 176.570 176.000 -0.160 0.000 0.792 152 Q CA -0.224 55.489 55.803 -0.149 0.000 0.958 152 Q CB 0.775 29.456 28.738 -0.095 0.000 1.158 152 Q HN 0.477 nan 8.270 nan 0.000 0.490 153 L N 1.388 122.511 121.223 -0.166 0.000 2.334 153 L HA 0.688 5.025 4.340 -0.005 0.000 0.275 153 L C 0.141 176.900 176.870 -0.186 0.000 1.036 153 L CA 0.128 54.880 54.840 -0.146 0.000 0.807 153 L CB 1.831 43.826 42.059 -0.107 0.000 1.231 153 L HN 0.293 nan 8.230 nan 0.000 0.438 154 A N 2.135 124.857 122.820 -0.163 0.000 3.115 154 A HA -0.169 4.148 4.320 -0.005 0.000 0.263 154 A C 0.928 178.393 177.584 -0.198 0.000 1.391 154 A CA 0.709 52.640 52.037 -0.176 0.000 0.778 154 A CB -1.806 17.112 19.000 -0.136 0.000 1.034 154 A HN 0.805 nan 8.150 nan 0.000 0.551 155 R N -0.317 120.075 120.500 -0.179 0.000 2.509 155 R HA 0.301 4.638 4.340 -0.005 0.000 0.300 155 R C -0.058 176.193 176.300 -0.081 0.000 0.985 155 R CA 0.707 56.714 56.100 -0.155 0.000 1.092 155 R CB 0.705 30.895 30.300 -0.183 0.000 1.237 155 R HN 0.465 nan 8.270 nan 0.000 0.546 156 S N 0.350 115.991 115.700 -0.099 0.000 2.568 156 S HA 0.544 5.011 4.470 -0.005 0.000 0.293 156 S C -0.455 174.086 174.600 -0.098 0.000 1.089 156 S CA -0.918 57.243 58.200 -0.065 0.000 0.945 156 S CB 2.048 65.213 63.200 -0.059 0.000 1.077 156 S HN 0.303 nan 8.310 nan 0.000 0.485 157 A N 0.851 123.643 122.820 -0.047 0.000 2.591 157 A HA 0.418 4.735 4.320 -0.005 0.000 0.244 157 A C 1.536 179.007 177.584 -0.188 0.000 1.031 157 A CA 0.770 52.742 52.037 -0.108 0.000 0.767 157 A CB -1.286 17.645 19.000 -0.115 0.000 0.942 157 A HN 2.121 nan 8.150 nan 0.000 0.514 158 G N 1.945 110.579 108.800 -0.276 0.000 2.162 158 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.260 158 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.260 158 G C 0.458 174.880 174.900 -0.797 0.000 0.976 158 G CA 1.232 46.100 45.100 -0.387 0.000 0.655 158 G HN 2.324 nan 8.290 nan 0.000 0.533 159 T N -1.507 112.549 114.554 -0.829 0.000 2.767 159 T HA 0.698 5.045 4.350 -0.005 0.000 0.284 159 T C -0.682 173.542 174.700 -0.793 0.000 0.973 159 T CA -0.744 60.974 62.100 -0.636 0.000 0.996 159 T CB 1.622 70.306 68.868 -0.307 0.000 0.927 159 T HN 0.459 nan 8.240 nan 0.000 0.456 160 Y N 1.265 121.554 120.300 -0.020 0.000 2.396 160 Y HA 0.486 5.033 4.550 -0.005 0.000 0.332 160 Y C -0.508 175.382 175.900 -0.017 0.000 1.034 160 Y CA -1.474 56.617 58.100 -0.015 0.000 1.057 160 Y CB 2.093 40.549 38.460 -0.006 0.000 1.220 160 Y HN 0.534 nan 8.280 nan 0.000 0.440 161 V N 4.047 124.038 119.914 0.129 0.000 2.385 161 V HA 0.289 4.406 4.120 -0.005 0.000 0.269 161 V C -0.302 175.829 176.094 0.062 0.000 1.043 161 V CA -0.805 61.528 62.300 0.056 0.000 0.906 161 V CB 0.740 32.571 31.823 0.013 0.000 0.995 161 V HN 0.624 nan 8.190 nan 0.000 0.467 162 Q N 4.054 123.882 119.800 0.047 0.000 2.230 162 Q HA 0.582 4.919 4.340 -0.005 0.000 0.253 162 Q C -0.481 175.528 176.000 0.015 0.000 0.919 162 Q CA -0.453 55.370 55.803 0.035 0.000 0.908 162 Q CB 2.593 31.350 28.738 0.032 0.000 1.245 162 Q HN 0.663 nan 8.270 nan 0.000 0.437 163 I N 1.417 121.994 120.570 0.012 0.000 2.331 163 I HA 0.117 4.284 4.170 -0.005 0.000 0.292 163 I C 1.080 177.198 176.117 0.002 0.000 0.998 163 I CA -0.322 60.980 61.300 0.003 0.000 1.267 163 I CB 1.208 39.211 38.000 0.005 0.000 1.386 163 I HN 0.321 nan 8.210 nan 0.000 0.476 164 V N 5.062 124.974 119.914 -0.003 0.000 3.307 164 V HA 0.358 4.475 4.120 -0.005 0.000 0.253 164 V C 0.710 176.804 176.094 0.000 0.000 1.149 164 V CA 0.650 62.949 62.300 -0.002 0.000 1.112 164 V CB -0.074 31.746 31.823 -0.005 0.000 0.777 164 V HN 0.863 nan 8.190 nan 0.000 0.464 165 A N -0.022 122.798 122.820 -0.001 0.000 2.608 165 A HA 0.751 5.068 4.320 -0.005 0.000 0.292 165 A C -0.996 176.592 177.584 0.007 0.000 1.066 165 A CA -0.810 51.230 52.037 0.005 0.000 0.676 165 A CB 1.174 20.180 19.000 0.009 0.000 1.277 165 A HN 0.215 nan 8.150 nan 0.000 0.413 166 R N 1.105 121.614 120.500 0.014 0.000 2.275 166 R HA 0.369 4.706 4.340 -0.005 0.000 0.326 166 R C -0.640 175.680 176.300 0.033 0.000 0.973 166 R CA -0.593 55.520 56.100 0.021 0.000 0.854 166 R CB 1.112 31.424 30.300 0.021 0.000 1.156 166 R HN 0.756 nan 8.270 nan 0.000 0.487 167 D N 1.719 122.149 120.400 0.049 0.000 2.116 167 D HA -0.121 4.516 4.640 -0.005 0.000 0.193 167 D C 1.474 177.812 176.300 0.062 0.000 0.998 167 D CA 2.126 56.169 54.000 0.072 0.000 0.836 167 D CB 0.109 40.987 40.800 0.130 0.000 0.951 167 D HN 0.873 nan 8.370 nan 0.000 0.449 168 G N -1.292 107.544 108.800 0.060 0.000 2.176 168 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.232 168 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.232 168 G C 0.784 175.719 174.900 0.059 0.000 0.986 168 G CA 0.549 45.679 45.100 0.049 0.000 0.643 168 G HN 0.734 nan 8.290 nan 0.000 0.522 169 A N -2.081 120.795 122.820 0.093 0.000 2.710 169 A HA 0.627 4.944 4.320 -0.005 0.000 0.212 169 A C 0.303 178.004 177.584 0.195 0.000 1.358 169 A CA 1.364 53.460 52.037 0.099 0.000 1.048 169 A CB 0.609 19.644 19.000 0.057 0.000 1.345 169 A HN 1.402 nan 8.150 nan 0.000 0.583 170 Y N -0.341 119.970 120.300 0.018 0.000 3.420 170 Y HA 0.201 4.748 4.550 -0.005 0.000 0.232 170 Y C -0.273 175.640 175.900 0.022 0.000 0.868 170 Y CA -1.138 56.978 58.100 0.025 0.000 1.222 170 Y CB -0.558 37.927 38.460 0.042 0.000 1.284 170 Y HN -0.010 nan 8.280 nan 0.000 0.693 171 V N 2.090 122.042 119.914 0.064 0.000 2.877 171 V HA -0.121 3.996 4.120 -0.005 0.000 0.294 171 V C 0.731 176.784 176.094 -0.068 0.000 1.280 171 V CA 1.691 63.992 62.300 0.002 0.000 1.372 171 V CB 0.129 31.957 31.823 0.008 0.000 0.867 171 V HN 0.491 nan 8.190 nan 0.000 0.513 172 T N 6.967 121.487 114.554 -0.057 0.000 2.779 172 T HA 0.695 5.042 4.350 -0.005 0.000 0.280 172 T C -0.444 174.226 174.700 -0.050 0.000 0.987 172 T CA -0.392 61.661 62.100 -0.079 0.000 0.966 172 T CB 1.142 69.974 68.868 -0.060 0.000 0.933 172 T HN 0.336 nan 8.240 nan 0.000 0.442 173 L N 2.262 123.451 121.223 -0.056 0.000 2.323 173 L HA 0.623 4.960 4.340 -0.005 0.000 0.265 173 L C 0.252 177.103 176.870 -0.030 0.000 1.012 173 L CA -0.851 53.968 54.840 -0.036 0.000 0.820 173 L CB 1.771 43.809 42.059 -0.036 0.000 1.334 173 L HN 0.461 nan 8.230 nan 0.000 0.427 174 R N 2.031 122.521 120.500 -0.016 0.000 2.247 174 R HA 0.553 4.890 4.340 -0.005 0.000 0.329 174 R C -0.855 175.439 176.300 -0.011 0.000 1.014 174 R CA -0.474 55.620 56.100 -0.011 0.000 0.907 174 R CB 0.282 30.581 30.300 -0.002 0.000 1.146 174 R HN 0.570 nan 8.270 nan 0.000 0.499 175 L N 3.156 124.368 121.223 -0.017 0.000 2.461 175 L HA 0.150 4.488 4.340 -0.005 0.000 0.259 175 L C 1.466 178.325 176.870 -0.018 0.000 1.248 175 L CA -0.539 54.288 54.840 -0.022 0.000 0.823 175 L CB 0.339 42.384 42.059 -0.024 0.000 1.111 175 L HN 0.553 nan 8.230 nan 0.000 0.516 176 R N -0.095 120.390 120.500 -0.026 0.000 2.275 176 R HA -0.017 4.320 4.340 -0.005 0.000 0.199 176 R C 1.728 178.016 176.300 -0.021 0.000 0.989 176 R CA 0.504 56.587 56.100 -0.028 0.000 1.016 176 R CB -0.254 30.017 30.300 -0.048 0.000 0.918 176 R HN 0.642 nan 8.270 nan 0.000 0.473 177 S N -0.784 114.906 115.700 -0.017 0.000 2.535 177 S HA 0.148 4.615 4.470 -0.005 0.000 0.214 177 S C 1.250 175.846 174.600 -0.007 0.000 0.980 177 S CA 0.694 58.888 58.200 -0.011 0.000 0.907 177 S CB 0.217 63.411 63.200 -0.011 0.000 0.790 177 S HN 0.541 nan 8.310 nan 0.000 0.510 178 G N 0.966 109.762 108.800 -0.007 0.000 2.199 178 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.254 178 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.254 178 G C -0.177 174.720 174.900 -0.005 0.000 0.982 178 G CA 0.276 45.374 45.100 -0.004 0.000 0.632 178 G HN 0.593 nan 8.290 nan 0.000 0.529 179 E N -0.084 120.112 120.200 -0.006 0.000 2.398 179 E HA 0.457 4.804 4.350 -0.005 0.000 0.263 179 E C 0.190 176.784 176.600 -0.010 0.000 1.046 179 E CA 0.017 56.414 56.400 -0.005 0.000 0.908 179 E CB 0.386 30.083 29.700 -0.004 0.000 0.963 179 E HN 0.185 nan 8.360 nan 0.000 0.431 180 M N 2.514 122.108 119.600 -0.010 0.000 2.180 180 M HA 0.270 4.747 4.480 -0.005 0.000 0.350 180 M C -0.429 175.858 176.300 -0.022 0.000 1.125 180 M CA 0.125 55.414 55.300 -0.019 0.000 1.031 180 M CB 1.177 33.767 32.600 -0.017 0.000 1.623 180 M HN 0.307 nan 8.290 nan 0.000 0.451 181 R N 2.937 123.414 120.500 -0.039 0.000 2.574 181 R HA 0.533 4.870 4.340 -0.005 0.000 0.288 181 R C -1.242 174.986 176.300 -0.119 0.000 1.004 181 R CA -0.755 55.318 56.100 -0.044 0.000 0.895 181 R CB 1.434 31.724 30.300 -0.018 0.000 1.191 181 R HN 0.731 nan 8.270 nan 0.000 0.444 182 K N 3.400 123.672 120.400 -0.213 0.000 2.253 182 K HA 0.465 4.782 4.320 -0.005 0.000 0.277 182 K C -0.708 175.505 176.600 -0.644 0.000 1.053 182 K CA -0.781 55.224 56.287 -0.469 0.000 0.892 182 K CB 1.570 33.655 32.500 -0.692 0.000 1.102 182 K HN 0.301 nan 8.250 nan 0.000 0.469 183 V N -1.478 118.189 119.914 -0.412 0.000 3.012 183 V HA 0.445 4.562 4.120 -0.005 0.000 0.307 183 V C -0.608 175.432 176.094 -0.091 0.000 1.166 183 V CA -1.261 60.899 62.300 -0.234 0.000 0.974 183 V CB 1.495 33.190 31.823 -0.213 0.000 1.040 183 V HN 0.891 nan 8.190 nan 0.000 0.428 184 E N 0.988 121.205 120.200 0.028 0.000 9.212 184 E HA -0.207 4.140 4.350 -0.005 0.000 0.380 184 E C 0.427 177.061 176.600 0.057 0.000 1.429 184 E CA 1.147 57.569 56.400 0.036 0.000 2.482 184 E CB -0.851 28.838 29.700 -0.019 0.000 1.064 184 E HN 1.915 nan 8.360 nan 0.000 0.415 185 A N 0.349 123.195 122.820 0.043 0.000 2.709 185 A HA 0.172 4.489 4.320 -0.005 0.000 0.212 185 A C -0.133 177.469 177.584 0.030 0.000 1.280 185 A CA 0.311 52.374 52.037 0.044 0.000 1.034 185 A CB 0.713 19.747 19.000 0.057 0.000 1.255 185 A HN 0.334 nan 8.150 nan 0.000 0.547 186 D N 0.008 120.422 120.400 0.024 0.000 3.256 186 D HA 0.313 4.950 4.640 -0.005 0.000 0.332 186 D C -1.235 175.078 176.300 0.022 0.000 1.327 186 D CA 0.175 54.189 54.000 0.023 0.000 0.735 186 D CB 0.626 41.439 40.800 0.022 0.000 1.280 186 D HN 0.219 nan 8.370 nan 0.000 0.572 187 C N 0.245 119.559 119.300 0.024 0.000 3.154 187 C HA 0.515 4.972 4.460 -0.005 0.000 0.312 187 C C -0.147 174.869 174.990 0.043 0.000 1.349 187 C CA -0.852 58.183 59.018 0.029 0.000 1.518 187 C CB 2.330 30.078 27.740 0.012 0.000 1.934 187 C HN 0.221 nan 8.230 nan 0.000 0.462 188 R N 0.852 121.392 120.500 0.067 0.000 2.490 188 R HA 0.599 4.936 4.340 -0.005 0.000 0.278 188 R C 0.243 176.630 176.300 0.144 0.000 1.069 188 R CA 0.115 56.283 56.100 0.113 0.000 1.080 188 R CB 0.396 30.797 30.300 0.169 0.000 1.030 188 R HN 0.968 nan 8.270 nan 0.000 0.491 189 A N 0.312 123.246 122.820 0.191 0.000 2.577 189 A HA 0.129 4.447 4.320 -0.005 0.000 0.195 189 A C 0.235 177.979 177.584 0.268 0.000 1.407 189 A CA 0.234 52.419 52.037 0.245 0.000 1.056 189 A CB -0.189 18.886 19.000 0.125 0.000 1.165 189 A HN 0.709 nan 8.150 nan 0.000 0.472 190 T N -0.978 113.614 114.554 0.063 0.000 0.543 190 T HA -0.252 4.095 4.350 -0.005 0.000 0.774 190 T C 0.318 175.016 174.700 -0.004 0.000 0.992 190 T CA 1.474 63.533 62.100 -0.068 0.000 4.076 190 T CB -0.736 67.919 68.868 -0.355 0.000 2.302 190 T HN 1.233 nan 8.240 nan 0.000 0.398 191 L N 0.642 121.852 121.223 -0.023 0.000 3.519 191 L HA 0.487 4.824 4.340 -0.005 0.000 0.323 191 L C 1.145 178.006 176.870 -0.015 0.000 1.289 191 L CA 0.961 55.796 54.840 -0.010 0.000 1.039 191 L CB -0.104 41.942 42.059 -0.021 0.000 1.438 191 L HN 0.894 nan 8.230 nan 0.000 0.619 192 G N -0.160 108.638 108.800 -0.003 0.000 2.716 192 G HA2 0.294 4.251 3.960 -0.005 0.000 0.251 192 G HA3 0.294 4.251 3.960 -0.005 0.000 0.251 192 G C -0.440 174.517 174.900 0.096 0.000 1.224 192 G CA -0.241 44.876 45.100 0.029 0.000 0.891 192 G HN 0.311 nan 8.290 nan 0.000 0.561 193 E N -1.691 118.587 120.200 0.130 0.000 2.277 193 E HA 0.351 4.698 4.350 -0.005 0.000 0.266 193 E C -0.934 175.836 176.600 0.283 0.000 0.901 193 E CA -0.896 55.651 56.400 0.245 0.000 0.782 193 E CB 2.854 32.656 29.700 0.168 0.000 1.228 193 E HN 0.257 nan 8.360 nan 0.000 0.424 194 V N 2.553 122.684 119.914 0.362 0.000 2.427 194 V HA 0.325 4.442 4.120 -0.005 0.000 0.268 194 V C 0.414 176.565 176.094 0.096 0.000 1.046 194 V CA 0.052 62.443 62.300 0.152 0.000 0.970 194 V CB 0.202 32.022 31.823 -0.005 0.000 1.001 194 V HN 0.744 nan 8.190 nan 0.000 0.476 195 G N 5.831 114.672 108.800 0.068 0.000 2.583 195 G HA2 0.112 4.069 3.960 -0.005 0.000 0.230 195 G HA3 0.112 4.069 3.960 -0.005 0.000 0.230 195 G C 0.080 174.936 174.900 -0.073 0.000 1.249 195 G CA 0.680 45.792 45.100 0.021 0.000 0.857 195 G HN 1.434 nan 8.290 nan 0.000 0.569 196 N N -1.694 116.932 118.700 -0.124 0.000 6.259 196 N HA 0.031 4.768 4.740 -0.005 0.000 0.399 196 N C 0.176 175.557 175.510 -0.216 0.000 1.019 196 N CA 1.025 53.885 53.050 -0.317 0.000 2.057 196 N CB -0.726 37.206 38.487 -0.924 0.000 0.704 196 N HN 1.585 nan 8.380 nan 0.000 0.552 197 A N -0.724 121.956 122.820 -0.235 0.000 2.418 197 A HA 0.107 4.424 4.320 -0.005 0.000 0.204 197 A C 0.251 177.793 177.584 -0.069 0.000 1.744 197 A CA 0.294 52.267 52.037 -0.106 0.000 1.159 197 A CB 0.079 19.077 19.000 -0.005 0.000 1.020 197 A HN 0.658 nan 8.150 nan 0.000 0.451 198 E N 0.185 120.330 120.200 -0.091 0.000 2.734 198 E HA 0.148 4.495 4.350 -0.005 0.000 0.211 198 E C -0.613 176.101 176.600 0.190 0.000 0.991 198 E CA -0.267 56.154 56.400 0.036 0.000 1.065 198 E CB -1.225 28.498 29.700 0.039 0.000 1.047 198 E HN 0.731 nan 8.360 nan 0.000 0.470 199 H N 2.310 121.377 119.070 -0.005 0.000 2.638 199 H HA 0.235 4.788 4.556 -0.005 0.000 0.232 199 H C 0.753 176.074 175.328 -0.011 0.000 1.756 199 H CA -0.175 55.868 56.048 -0.009 0.000 1.234 199 H CB 0.228 29.980 29.762 -0.018 0.000 1.616 199 H HN 0.150 nan 8.280 nan 0.000 0.510 200 M N -1.212 118.451 119.600 0.104 0.000 2.914 200 M HA 0.074 4.551 4.480 -0.005 0.000 0.482 200 M C -0.639 175.683 176.300 0.036 0.000 1.307 200 M CA 0.214 55.543 55.300 0.048 0.000 0.894 200 M CB -0.557 32.062 32.600 0.031 0.000 1.929 200 M HN 0.221 nan 8.290 nan 0.000 0.649 201 L N 1.176 122.428 121.223 0.049 0.000 2.592 201 L HA 0.306 4.643 4.340 -0.005 0.000 0.227 201 L C 0.790 177.676 176.870 0.027 0.000 1.127 201 L CA -0.073 54.789 54.840 0.037 0.000 0.884 201 L CB -0.178 41.908 42.059 0.045 0.000 1.065 201 L HN 0.260 nan 8.230 nan 0.000 0.457 202 R N 0.714 121.226 120.500 0.020 0.000 2.570 202 R HA 0.061 4.398 4.340 -0.005 0.000 0.277 202 R C 0.648 176.948 176.300 -0.001 0.000 1.039 202 R CA 0.008 56.112 56.100 0.007 0.000 1.065 202 R CB 0.887 31.183 30.300 -0.008 0.000 0.964 202 R HN 0.024 nan 8.270 nan 0.000 0.428 203 V N 1.272 121.186 119.914 0.000 0.000 3.176 203 V HA 0.134 4.251 4.120 -0.005 0.000 0.332 203 V C 1.094 177.176 176.094 -0.021 0.000 1.414 203 V CA -0.259 62.036 62.300 -0.008 0.000 1.133 203 V CB -1.124 30.703 31.823 0.007 0.000 1.088 203 V HN 0.898 nan 8.190 nan 0.000 0.473 204 L N 0.808 122.015 121.223 -0.026 0.000 5.352 204 L HA -0.327 4.010 4.340 -0.005 0.000 0.053 204 L C 1.725 178.574 176.870 -0.035 0.000 2.872 204 L CA 1.946 56.758 54.840 -0.046 0.000 1.575 204 L CB -2.042 39.960 42.059 -0.095 0.000 2.871 204 L HN 0.535 nan 8.230 nan 0.000 0.934 205 G N -0.906 107.857 108.800 -0.062 0.000 4.109 205 G HA2 0.188 4.145 3.960 -0.005 0.000 0.191 205 G HA3 0.188 4.145 3.960 -0.005 0.000 0.191 205 G C -0.390 174.483 174.900 -0.045 0.000 1.163 205 G CA 0.487 45.570 45.100 -0.029 0.000 0.953 205 G HN 0.767 nan 8.290 nan 0.000 0.502 206 K N -1.052 119.269 120.400 -0.131 0.000 2.578 206 K HA 0.762 5.080 4.320 -0.005 0.000 0.287 206 K C 0.878 177.362 176.600 -0.192 0.000 1.010 206 K CA -0.052 56.150 56.287 -0.142 0.000 0.889 206 K CB 1.284 33.697 32.500 -0.144 0.000 1.514 206 K HN 0.345 nan 8.250 nan 0.000 0.424 207 A N 0.764 123.488 122.820 -0.160 0.000 1.930 207 A HA -0.003 4.314 4.320 -0.005 0.000 0.217 207 A C 1.988 179.452 177.584 -0.200 0.000 1.175 207 A CA 2.014 53.960 52.037 -0.150 0.000 0.627 207 A CB -1.326 17.614 19.000 -0.100 0.000 0.815 207 A HN 0.869 nan 8.150 nan 0.000 0.443 208 G N -0.610 108.035 108.800 -0.259 0.000 2.448 208 G HA2 0.049 4.006 3.960 -0.005 0.000 0.219 208 G HA3 0.049 4.006 3.960 -0.005 0.000 0.219 208 G C 1.628 176.084 174.900 -0.740 0.000 1.127 208 G CA 1.229 46.130 45.100 -0.332 0.000 0.766 208 G HN 0.758 nan 8.290 nan 0.000 0.552 209 A N 0.991 123.249 122.820 -0.937 0.000 1.933 209 A HA 0.305 4.622 4.320 -0.005 0.000 0.218 209 A C 2.731 179.869 177.584 -0.743 0.000 1.175 209 A CA 2.134 53.399 52.037 -1.287 0.000 0.628 209 A CB -0.529 18.080 19.000 -0.652 0.000 0.814 209 A HN 0.667 nan 8.150 nan 0.000 0.444 210 A N -0.806 121.789 122.820 -0.375 0.000 1.930 210 A HA -0.001 4.316 4.320 -0.005 0.000 0.215 210 A C 2.247 179.787 177.584 -0.073 0.000 1.176 210 A CA 0.899 52.838 52.037 -0.163 0.000 0.632 210 A CB -0.345 18.574 19.000 -0.136 0.000 0.819 210 A HN 0.385 nan 8.150 nan 0.000 0.445 211 R N -0.477 119.970 120.500 -0.088 0.000 2.075 211 R HA -0.187 4.150 4.340 -0.005 0.000 0.230 211 R C 1.901 178.292 176.300 0.151 0.000 1.140 211 R CA 1.843 57.956 56.100 0.021 0.000 0.928 211 R CB -1.069 29.238 30.300 0.012 0.000 0.834 211 R HN 0.911 nan 8.270 nan 0.000 0.429 212 W N 1.557 122.875 121.300 0.030 0.000 2.874 212 W HA 0.009 4.667 4.660 -0.004 0.000 0.242 212 W C 1.062 177.617 176.519 0.060 0.000 1.285 212 W CA -0.183 57.188 57.345 0.043 0.000 1.379 212 W CB -0.522 28.968 29.460 0.050 0.000 1.137 212 W HN -0.059 nan 8.180 nan 0.000 0.683 213 R N -0.055 120.658 120.500 0.355 0.000 2.394 213 R HA 0.347 4.684 4.340 -0.005 0.000 0.220 213 R C 1.647 178.043 176.300 0.160 0.000 0.887 213 R CA 1.374 57.641 56.100 0.279 0.000 1.034 213 R CB 0.463 30.878 30.300 0.192 0.000 1.179 213 R HN 0.188 nan 8.270 nan 0.000 0.561 214 G N -1.233 107.645 108.800 0.130 0.000 3.751 214 G HA2 -0.033 3.924 3.960 -0.005 0.000 0.216 214 G HA3 -0.033 3.924 3.960 -0.005 0.000 0.216 214 G C -0.797 174.157 174.900 0.089 0.000 0.911 214 G CA -0.034 45.127 45.100 0.101 0.000 0.869 214 G HN 0.031 nan 8.290 nan 0.000 0.462 215 V N 2.484 122.438 119.914 0.066 0.000 2.686 215 V HA 0.512 4.629 4.120 -0.005 0.000 0.295 215 V C 0.388 176.526 176.094 0.073 0.000 1.055 215 V CA -0.137 62.192 62.300 0.047 0.000 1.050 215 V CB 1.301 33.108 31.823 -0.026 0.000 0.984 215 V HN 0.271 nan 8.190 nan 0.000 0.482 216 R N 4.966 125.542 120.500 0.126 0.000 2.445 216 R HA 0.423 4.760 4.340 -0.005 0.000 0.308 216 R C -2.554 173.845 176.300 0.165 0.000 0.961 216 R CA -1.765 54.411 56.100 0.127 0.000 0.862 216 R CB 2.052 32.426 30.300 0.123 0.000 1.144 216 R HN 0.504 nan 8.270 nan 0.000 0.447 217 P HA 0.065 nan 4.420 nan 0.000 0.269 217 P C -0.822 176.548 177.300 0.117 0.000 1.209 217 P CA 0.005 63.154 63.100 0.082 0.000 0.776 217 P CB 0.966 32.688 31.700 0.038 0.000 0.876 218 T N 0.407 115.035 114.554 0.123 0.000 2.923 218 T HA 0.405 4.752 4.350 -0.005 0.000 0.311 218 T C 0.155 174.895 174.700 0.068 0.000 1.183 218 T CA -0.674 61.495 62.100 0.114 0.000 1.020 218 T CB 1.382 70.359 68.868 0.183 0.000 1.165 218 T HN 0.438 nan 8.240 nan 0.000 0.482 219 V N 0.669 120.606 119.914 0.039 0.000 3.336 219 V HA 0.666 4.783 4.120 -0.005 0.000 0.304 219 V C 0.177 176.274 176.094 0.004 0.000 1.073 219 V CA -0.844 61.463 62.300 0.013 0.000 1.074 219 V CB 0.432 32.257 31.823 0.003 0.000 1.161 219 V HN 0.800 nan 8.190 nan 0.000 0.460 220 R N 0.741 121.222 120.500 -0.031 0.000 2.596 220 R HA 0.547 4.885 4.340 -0.005 0.000 0.267 220 R C 1.523 177.749 176.300 -0.124 0.000 1.026 220 R CA 0.031 56.086 56.100 -0.074 0.000 1.087 220 R CB 1.304 31.550 30.300 -0.091 0.000 1.132 220 R HN 0.982 nan 8.270 nan 0.000 0.531 221 G N -0.597 108.030 108.800 -0.288 0.000 2.433 221 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.216 221 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.216 221 G C 1.225 176.014 174.900 -0.186 0.000 1.186 221 G CA 1.156 45.932 45.100 -0.540 0.000 0.779 221 G HN 0.572 nan 8.290 nan 0.000 0.543 222 T N 0.923 115.384 114.554 -0.155 0.000 3.052 222 T HA 0.142 4.490 4.350 -0.005 0.000 0.270 222 T C 1.720 176.409 174.700 -0.019 0.000 1.147 222 T CA 1.349 63.424 62.100 -0.042 0.000 1.089 222 T CB -0.338 68.492 68.868 -0.062 0.000 0.875 222 T HN 0.332 nan 8.240 nan 0.000 0.541 223 A N 1.379 124.177 122.820 -0.035 0.000 2.708 223 A HA 0.599 4.916 4.320 -0.005 0.000 0.293 223 A C 0.395 177.974 177.584 -0.008 0.000 1.303 223 A CA -0.588 51.437 52.037 -0.021 0.000 0.949 223 A CB -0.169 18.814 19.000 -0.028 0.000 1.121 223 A HN 0.556 nan 8.150 nan 0.000 0.542 224 M N -2.900 116.702 119.600 0.002 0.000 3.012 224 M HA 0.404 4.881 4.480 -0.005 0.000 0.272 224 M C -2.087 174.224 176.300 0.019 0.000 1.187 224 M CA -0.764 54.542 55.300 0.010 0.000 0.813 224 M CB -0.098 32.509 32.600 0.010 0.000 1.626 224 M HN -0.057 nan 8.290 nan 0.000 0.507 225 N N 1.464 120.172 118.700 0.014 0.000 2.381 225 N HA 0.216 4.953 4.740 -0.005 0.000 0.241 225 N C -2.000 173.520 175.510 0.017 0.000 1.279 225 N CA -0.852 52.203 53.050 0.010 0.000 0.896 225 N CB -0.091 38.397 38.487 0.002 0.000 1.118 225 N HN 0.424 nan 8.380 nan 0.000 0.438 226 P HA -0.103 nan 4.420 nan 0.000 0.224 226 P C 1.164 178.455 177.300 -0.015 0.000 1.142 226 P CA 0.598 63.696 63.100 -0.003 0.000 0.778 226 P CB 0.263 31.950 31.700 -0.023 0.000 0.764 227 V N -0.710 119.196 119.914 -0.012 0.000 2.407 227 V HA -0.148 3.969 4.120 -0.005 0.000 0.248 227 V C 0.648 176.726 176.094 -0.027 0.000 1.055 227 V CA 1.631 63.919 62.300 -0.019 0.000 1.049 227 V CB -0.733 31.082 31.823 -0.012 0.000 0.662 227 V HN 0.171 nan 8.190 nan 0.000 0.455 228 D N -0.655 119.739 120.400 -0.010 0.000 2.542 228 D HA 0.338 4.976 4.640 -0.005 0.000 0.252 228 D C -0.612 175.719 176.300 0.051 0.000 1.222 228 D CA -0.262 53.728 54.000 -0.016 0.000 0.895 228 D CB 0.878 41.676 40.800 -0.004 0.000 1.207 228 D HN 0.259 nan 8.370 nan 0.000 0.558 229 H N 1.470 120.468 119.070 -0.121 0.000 4.237 229 H HA -0.100 4.454 4.556 -0.004 0.000 0.290 229 H C -2.075 173.202 175.328 -0.084 0.000 0.689 229 H CA -0.432 55.546 56.048 -0.117 0.000 0.817 229 H CB -0.093 29.638 29.762 -0.050 0.000 1.217 229 H HN 0.203 nan 8.280 nan 0.000 0.320 230 P HA -0.100 nan 4.420 nan 0.000 0.221 230 P C 0.562 177.866 177.300 0.007 0.000 1.145 230 P CA 1.166 64.244 63.100 -0.037 0.000 0.795 230 P CB -0.007 31.608 31.700 -0.142 0.000 0.775 231 H N -0.241 118.902 119.070 0.122 0.000 2.852 231 H HA 0.271 4.825 4.556 -0.004 0.000 0.362 231 H C 1.610 176.915 175.328 -0.039 0.000 1.122 231 H CA 1.326 57.354 56.048 -0.033 0.000 1.419 231 H CB -0.335 29.419 29.762 -0.014 0.000 1.401 231 H HN 0.167 nan 8.280 nan 0.000 0.609 232 G N 0.200 109.046 108.800 0.076 0.000 2.645 232 G HA2 0.025 3.982 3.960 -0.005 0.000 0.239 232 G HA3 0.025 3.982 3.960 -0.005 0.000 0.239 232 G C 0.625 175.534 174.900 0.014 0.000 1.331 232 G CA 0.503 45.636 45.100 0.055 0.000 0.890 232 G HN 1.387 nan 8.290 nan 0.000 0.572 233 G N -1.903 106.907 108.800 0.017 0.000 2.793 233 G HA2 0.439 4.396 3.960 -0.005 0.000 0.197 233 G HA3 0.439 4.396 3.960 -0.005 0.000 0.197 233 G C 1.736 176.640 174.900 0.005 0.000 2.112 233 G CA 1.092 46.195 45.100 0.005 0.000 1.556 233 G HN 2.574 nan 8.290 nan 0.000 0.534 234 G N 0.478 109.280 108.800 0.003 0.000 2.750 234 G HA2 0.462 4.419 3.960 -0.005 0.000 0.250 234 G HA3 0.462 4.419 3.960 -0.005 0.000 0.250 234 G C -0.432 174.474 174.900 0.010 0.000 1.230 234 G CA 0.560 45.663 45.100 0.005 0.000 0.883 234 G HN 0.564 nan 8.290 nan 0.000 0.573 235 E N -1.116 119.088 120.200 0.007 0.000 2.187 235 E HA 0.543 4.890 4.350 -0.005 0.000 0.268 235 E C 0.580 177.184 176.600 0.006 0.000 0.896 235 E CA 0.318 56.721 56.400 0.005 0.000 0.766 235 E CB 1.560 31.261 29.700 0.002 0.000 1.142 235 E HN 1.051 nan 8.360 nan 0.000 0.408 236 G N 2.769 111.572 108.800 0.005 0.000 2.163 236 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.213 236 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.213 236 G C 0.497 175.401 174.900 0.006 0.000 0.991 236 G CA -0.048 45.055 45.100 0.004 0.000 0.653 236 G HN 0.581 nan 8.290 nan 0.000 0.518 237 R N -0.713 119.793 120.500 0.010 0.000 3.305 237 R HA -0.167 4.170 4.340 -0.005 0.000 0.268 237 R C 0.308 176.630 176.300 0.037 0.000 1.087 237 R CA 1.043 57.152 56.100 0.015 0.000 0.725 237 R CB -2.136 28.162 30.300 -0.003 0.000 1.233 237 R HN 0.796 nan 8.270 nan 0.000 0.416 238 N N -0.660 118.070 118.700 0.050 0.000 2.347 238 N HA 0.474 5.211 4.740 -0.005 0.000 0.253 238 N C 0.413 176.024 175.510 0.168 0.000 1.274 238 N CA 0.238 53.336 53.050 0.079 0.000 0.941 238 N CB 0.377 38.890 38.487 0.044 0.000 1.200 238 N HN 0.203 nan 8.380 nan 0.000 0.514 239 F N -1.742 118.190 119.950 -0.029 0.000 1.975 239 F HA 0.386 4.909 4.527 -0.007 0.000 0.222 239 F C 0.713 176.496 175.800 -0.027 0.000 1.292 239 F CA 0.626 58.611 58.000 -0.026 0.000 1.176 239 F CB -0.097 38.875 39.000 -0.047 0.000 2.077 239 F HN 0.515 nan 8.300 nan 0.000 0.105 240 G N 2.904 111.798 108.800 0.155 0.000 2.148 240 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.254 240 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.254 240 G C 0.253 175.024 174.900 -0.214 0.000 0.981 240 G CA 0.641 45.727 45.100 -0.022 0.000 0.670 240 G HN 0.396 nan 8.290 nan 0.000 0.528 241 K N -0.407 119.683 120.400 -0.516 0.000 2.772 241 K HA 0.591 4.908 4.320 -0.005 0.000 0.312 241 K C 0.380 176.758 176.600 -0.370 0.000 0.981 241 K CA -0.254 55.716 56.287 -0.527 0.000 1.289 241 K CB 0.286 32.268 32.500 -0.862 0.000 1.516 241 K HN 0.422 nan 8.250 nan 0.000 0.674 242 H N -0.760 118.330 119.070 0.034 0.000 2.985 242 H HA 0.286 4.840 4.556 -0.003 0.000 0.360 242 H C -2.401 173.137 175.328 0.349 0.000 1.221 242 H CA -1.769 54.428 56.048 0.249 0.000 1.121 242 H CB 1.694 31.532 29.762 0.127 0.000 1.854 242 H HN 0.116 nan 8.280 nan 0.000 0.551 243 P HA -0.007 nan 4.420 nan 0.000 0.261 243 P C -0.748 176.734 177.300 0.304 0.000 1.203 243 P CA 0.365 63.781 63.100 0.526 0.000 0.767 243 P CB 0.257 32.158 31.700 0.335 0.000 0.785 244 V N 0.423 120.457 119.914 0.200 0.000 3.087 244 V HA 0.667 4.784 4.120 -0.005 0.000 0.306 244 V C 0.186 176.343 176.094 0.105 0.000 1.187 244 V CA -1.021 61.294 62.300 0.024 0.000 0.999 244 V CB 1.466 33.192 31.823 -0.161 0.000 1.049 244 V HN 0.496 nan 8.190 nan 0.000 0.431 245 T N -0.492 114.109 114.554 0.078 0.000 2.701 245 T HA 0.380 4.727 4.350 -0.005 0.000 0.303 245 T C -1.738 172.717 174.700 -0.409 0.000 1.030 245 T CA -0.672 61.457 62.100 0.048 0.000 1.010 245 T CB 0.560 69.573 68.868 0.240 0.000 1.007 245 T HN 0.601 nan 8.240 nan 0.000 0.532 246 P HA 0.062 nan 4.420 nan 0.000 0.223 246 P C 0.627 177.343 177.300 -0.974 0.000 1.151 246 P CA 0.842 63.129 63.100 -1.357 0.000 0.787 246 P CB 0.080 30.912 31.700 -1.446 0.000 0.788 247 W N -0.473 120.699 121.300 -0.214 0.000 3.305 247 W HA 0.409 5.067 4.660 -0.003 0.000 0.392 247 W C 0.598 177.044 176.519 -0.122 0.000 1.121 247 W CA 0.038 57.302 57.345 -0.135 0.000 1.909 247 W CB -0.633 28.776 29.460 -0.086 0.000 1.065 247 W HN 0.049 nan 8.180 nan 0.000 0.714 248 G N 2.006 110.769 108.800 -0.063 0.000 2.370 248 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.293 248 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.293 248 G C -0.737 174.169 174.900 0.009 0.000 0.992 248 G CA 0.044 45.109 45.100 -0.058 0.000 1.247 248 G HN 0.067 nan 8.290 nan 0.000 0.505 249 V N 0.669 120.608 119.914 0.042 0.000 2.524 249 V HA 0.382 4.499 4.120 -0.005 0.000 0.297 249 V C 0.339 176.472 176.094 0.066 0.000 1.035 249 V CA -1.049 61.289 62.300 0.063 0.000 0.867 249 V CB 1.882 33.760 31.823 0.093 0.000 1.004 249 V HN 0.611 nan 8.190 nan 0.000 0.426 250 Q N 2.771 122.601 119.800 0.050 0.000 2.264 250 Q HA 0.010 4.347 4.340 -0.005 0.000 0.296 250 Q C 1.451 177.499 176.000 0.079 0.000 1.103 250 Q CA 1.135 56.977 55.803 0.065 0.000 0.967 250 Q CB 1.059 29.818 28.738 0.036 0.000 1.090 250 Q HN 1.047 nan 8.270 nan 0.000 0.379 251 T N 0.819 115.439 114.554 0.110 0.000 2.812 251 T HA 0.019 4.366 4.350 -0.005 0.000 0.264 251 T C 0.348 175.100 174.700 0.087 0.000 1.042 251 T CA 0.430 62.598 62.100 0.113 0.000 1.140 251 T CB 0.115 69.071 68.868 0.146 0.000 0.870 251 T HN 0.285 nan 8.240 nan 0.000 0.445 252 K N 2.677 123.131 120.400 0.089 0.000 2.401 252 K HA 0.502 4.819 4.320 -0.005 0.000 0.278 252 K C 1.227 177.854 176.600 0.045 0.000 1.018 252 K CA 0.857 57.184 56.287 0.067 0.000 0.981 252 K CB 0.121 32.666 32.500 0.075 0.000 0.933 252 K HN 0.688 nan 8.250 nan 0.000 0.477 253 G N 1.982 110.803 108.800 0.035 0.000 2.693 253 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.226 253 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.226 253 G C -1.300 173.614 174.900 0.024 0.000 1.354 253 G CA -0.105 45.009 45.100 0.023 0.000 0.873 253 G HN 0.589 nan 8.290 nan 0.000 0.562 254 K N -0.967 119.442 120.400 0.016 0.000 5.317 254 K HA -0.098 4.219 4.320 -0.005 0.000 0.733 254 K C -0.064 176.543 176.600 0.012 0.000 1.375 254 K CA 0.865 57.160 56.287 0.013 0.000 1.538 254 K CB -0.699 31.809 32.500 0.015 0.000 2.164 254 K HN 0.770 nan 8.250 nan 0.000 0.332 255 K N 1.216 121.621 120.400 0.008 0.000 2.258 255 K HA 0.304 4.621 4.320 -0.005 0.000 0.264 255 K C 0.045 176.647 176.600 0.003 0.000 1.007 255 K CA 0.006 56.297 56.287 0.006 0.000 0.941 255 K CB 0.807 33.310 32.500 0.004 0.000 0.966 255 K HN 0.313 nan 8.250 nan 0.000 0.480 256 T N 2.287 116.843 114.554 0.003 0.000 2.949 256 T HA 0.471 4.818 4.350 -0.005 0.000 0.300 256 T C -0.894 173.806 174.700 0.001 0.000 0.988 256 T CA -0.827 61.273 62.100 -0.000 0.000 0.993 256 T CB 0.952 69.819 68.868 -0.001 0.000 0.984 256 T HN 0.380 nan 8.240 nan 0.000 0.442 257 R N 1.741 122.241 120.500 -0.002 0.000 3.066 257 R HA 0.293 4.630 4.340 -0.005 0.000 0.201 257 R C 0.002 176.300 176.300 -0.004 0.000 1.606 257 R CA -0.219 55.881 56.100 -0.000 0.000 1.062 257 R CB -0.542 29.760 30.300 0.003 0.000 1.545 257 R HN 0.554 nan 8.270 nan 0.000 0.543 258 S N 0.342 116.038 115.700 -0.006 0.000 2.577 258 S HA 0.033 4.500 4.470 -0.005 0.000 0.219 258 S C 1.334 175.929 174.600 -0.009 0.000 0.962 258 S CA -0.265 57.929 58.200 -0.009 0.000 0.921 258 S CB 0.058 63.251 63.200 -0.012 0.000 0.789 258 S HN 0.581 nan 8.310 nan 0.000 0.497 259 N N 2.360 121.057 118.700 -0.004 0.000 2.058 259 N HA -0.169 4.568 4.740 -0.005 0.000 0.191 259 N C -0.145 175.359 175.510 -0.010 0.000 1.037 259 N CA 1.167 54.216 53.050 -0.001 0.000 0.848 259 N CB -0.049 38.446 38.487 0.012 0.000 1.021 259 N HN 0.293 nan 8.380 nan 0.000 0.422 260 K N -1.213 119.176 120.400 -0.019 0.000 3.192 260 K HA -0.172 4.145 4.320 -0.005 0.000 0.278 260 K C 0.421 176.990 176.600 -0.052 0.000 1.164 260 K CA 0.571 56.838 56.287 -0.033 0.000 0.816 260 K CB -1.160 31.324 32.500 -0.028 0.000 1.256 260 K HN 0.362 nan 8.250 nan 0.000 0.497 261 R N -0.525 119.939 120.500 -0.060 0.000 2.425 261 R HA -0.012 4.325 4.340 -0.005 0.000 0.299 261 R C 0.966 177.179 176.300 -0.147 0.000 0.830 261 R CA 0.921 56.961 56.100 -0.099 0.000 1.052 261 R CB 0.597 30.871 30.300 -0.043 0.000 1.747 261 R HN 0.329 nan 8.270 nan 0.000 0.472 262 T N -4.259 110.250 114.554 -0.076 0.000 2.958 262 T HA 0.116 4.463 4.350 -0.005 0.000 0.256 262 T C 0.799 175.510 174.700 0.017 0.000 0.983 262 T CA 0.298 62.437 62.100 0.065 0.000 0.924 262 T CB 0.338 69.333 68.868 0.211 0.000 1.136 262 T HN -0.072 nan 8.240 nan 0.000 0.506 263 D N 2.736 123.092 120.400 -0.072 0.000 2.263 263 D HA -0.085 4.552 4.640 -0.005 0.000 0.208 263 D C 2.110 178.337 176.300 -0.122 0.000 0.971 263 D CA 0.991 54.955 54.000 -0.060 0.000 0.867 263 D CB -0.049 40.718 40.800 -0.056 0.000 0.929 263 D HN 0.670 nan 8.370 nan 0.000 0.492 264 K N 0.304 120.511 120.400 -0.321 0.000 2.288 264 K HA -0.081 4.236 4.320 -0.005 0.000 0.201 264 K C 0.911 177.401 176.600 -0.185 0.000 1.048 264 K CA 0.807 56.901 56.287 -0.320 0.000 0.956 264 K CB -0.228 32.013 32.500 -0.431 0.000 0.746 264 K HN 0.182 nan 8.250 nan 0.000 0.461 265 F N 1.780 121.767 119.950 0.062 0.000 2.664 265 F HA 0.317 4.841 4.527 -0.005 0.000 0.296 265 F C 1.063 176.833 175.800 -0.050 0.000 1.125 265 F CA -0.382 57.631 58.000 0.021 0.000 1.444 265 F CB -0.051 38.955 39.000 0.010 0.000 1.114 265 F HN -0.171 nan 8.300 nan 0.000 0.576 266 I N 0.358 120.999 120.570 0.118 0.000 2.331 266 I HA 0.138 4.305 4.170 -0.005 0.000 0.292 266 I C 0.713 176.846 176.117 0.027 0.000 0.998 266 I CA -0.384 60.952 61.300 0.061 0.000 1.267 266 I CB 1.824 39.853 38.000 0.048 0.000 1.386 266 I HN -0.174 nan 8.210 nan 0.000 0.476 267 V N 5.095 125.015 119.914 0.011 0.000 2.672 267 V HA 0.137 4.254 4.120 -0.005 0.000 0.242 267 V C 0.861 176.958 176.094 0.004 0.000 1.059 267 V CA 0.654 62.957 62.300 0.004 0.000 1.081 267 V CB -0.203 31.616 31.823 -0.007 0.000 0.752 267 V HN 0.702 nan 8.190 nan 0.000 0.472 268 R N 1.036 121.538 120.500 0.003 0.000 2.518 268 R HA 0.321 4.658 4.340 -0.005 0.000 0.296 268 R C -0.768 175.535 176.300 0.004 0.000 1.080 268 R CA -0.685 55.416 56.100 0.003 0.000 0.922 268 R CB 1.094 31.394 30.300 0.001 0.000 1.184 268 R HN 0.149 nan 8.270 nan 0.000 0.445 269 R N 2.945 123.448 120.500 0.005 0.000 2.570 269 R HA 0.038 4.375 4.340 -0.005 0.000 0.277 269 R C 0.208 176.510 176.300 0.004 0.000 1.039 269 R CA 0.029 56.133 56.100 0.005 0.000 1.065 269 R CB 0.357 30.659 30.300 0.004 0.000 0.964 269 R HN 0.547 nan 8.270 nan 0.000 0.428 270 R N 1.412 121.915 120.500 0.005 0.000 2.438 270 R HA 0.121 4.458 4.340 -0.005 0.000 0.287 270 R C -0.409 175.894 176.300 0.005 0.000 1.077 270 R CA 0.084 56.187 56.100 0.004 0.000 1.034 270 R CB 0.664 30.966 30.300 0.004 0.000 0.993 270 R HN 0.549 nan 8.270 nan 0.000 0.459 271 S N 0.000 115.703 115.700 0.005 0.000 2.498 271 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 271 S CA 0.000 58.204 58.200 0.006 0.000 1.107 271 S CB 0.000 63.203 63.200 0.006 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517