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 2vu1_1_D DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.318 177.300 0.029 0.000 1.155 3 P CA 0.000 63.116 63.100 0.027 0.000 0.800 3 P CB 0.000 31.718 31.700 0.029 0.000 0.726 4 S N 1.613 117.329 115.700 0.027 0.000 2.756 4 S HA 0.703 5.173 4.470 -0.000 0.000 0.303 4 S C -0.765 173.850 174.600 0.024 0.000 1.135 4 S CA -0.662 57.555 58.200 0.028 0.000 1.066 4 S CB 0.075 63.292 63.200 0.029 0.000 1.008 4 S HN 0.343 nan 8.310 nan 0.000 0.482 5 I N 5.827 126.412 120.570 0.025 0.000 2.406 5 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 5 I C 0.202 176.328 176.117 0.017 0.000 0.999 5 I CA -0.969 60.341 61.300 0.017 0.000 1.124 5 I CB 1.204 39.211 38.000 0.012 0.000 1.289 5 I HN 0.515 nan 8.210 nan 0.000 0.441 6 V N 4.805 124.726 119.914 0.012 0.000 2.769 6 V HA 0.642 4.761 4.120 -0.000 0.000 0.312 6 V C -0.063 176.033 176.094 0.003 0.000 1.058 6 V CA -0.835 61.471 62.300 0.010 0.000 0.952 6 V CB 2.151 33.979 31.823 0.009 0.000 1.019 6 V HN 0.485 nan 8.190 nan 0.000 0.445 7 I N 3.872 124.443 120.570 0.002 0.000 2.379 7 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 7 I C 1.455 177.568 176.117 -0.007 0.000 1.063 7 I CA 0.346 61.646 61.300 -0.001 0.000 1.351 7 I CB 1.371 39.374 38.000 0.005 0.000 1.410 7 I HN 0.911 nan 8.210 nan 0.000 0.505 8 A N 4.986 127.805 122.820 -0.002 0.000 1.874 8 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 8 A C 1.043 178.625 177.584 -0.003 0.000 1.189 8 A CA 1.418 53.453 52.037 -0.003 0.000 0.615 8 A CB -0.101 18.902 19.000 0.004 0.000 0.830 8 A HN 0.742 nan 8.150 nan 0.000 0.443 9 S N -3.511 112.200 115.700 0.017 0.000 2.656 9 S HA 0.770 5.239 4.470 -0.000 0.000 0.273 9 S C -0.795 173.863 174.600 0.096 0.000 1.168 9 S CA -0.096 58.135 58.200 0.051 0.000 0.817 9 S CB 1.212 64.449 63.200 0.062 0.000 1.146 9 S HN 1.807 nan 8.310 nan 0.000 0.475 10 A N -0.201 122.738 122.820 0.198 0.000 2.555 10 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 10 A C -0.677 177.043 177.584 0.228 0.000 1.060 10 A CA -0.251 51.926 52.037 0.234 0.000 0.710 10 A CB 0.759 19.967 19.000 0.346 0.000 1.282 10 A HN 2.237 nan 8.150 nan 0.000 0.399 11 A N 1.471 124.340 122.820 0.082 0.000 2.594 11 A HA 1.013 5.333 4.320 -0.000 0.000 0.291 11 A C -0.534 177.027 177.584 -0.039 0.000 1.105 11 A CA -0.378 51.650 52.037 -0.015 0.000 0.694 11 A CB 1.455 20.454 19.000 -0.001 0.000 1.291 11 A HN 1.875 nan 8.150 nan 0.000 0.410 12 R N -0.517 119.938 120.500 -0.075 0.000 2.740 12 R HA 0.731 5.071 4.340 -0.000 0.000 0.273 12 R C -0.385 175.884 176.300 -0.053 0.000 0.998 12 R CA -0.067 55.994 56.100 -0.065 0.000 0.900 12 R CB 1.153 31.413 30.300 -0.067 0.000 1.223 12 R HN 0.871 nan 8.270 nan 0.000 0.466 13 T N -0.391 114.129 114.554 -0.056 0.000 2.860 13 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 13 T C 0.834 175.550 174.700 0.026 0.000 1.045 13 T CA -0.261 61.832 62.100 -0.012 0.000 1.071 13 T CB 0.951 69.748 68.868 -0.118 0.000 0.985 13 T HN 0.784 nan 8.240 nan 0.000 0.537 14 A N 1.756 124.634 122.820 0.096 0.000 2.507 14 A HA 0.460 4.779 4.320 -0.000 0.000 0.235 14 A C 0.384 178.039 177.584 0.118 0.000 1.070 14 A CA -0.602 51.471 52.037 0.059 0.000 0.768 14 A CB -0.244 18.794 19.000 0.062 0.000 1.011 14 A HN 0.907 nan 8.150 nan 0.000 0.502 15 V N 1.905 121.824 119.914 0.009 0.000 2.432 15 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 15 V C 1.095 177.166 176.094 -0.039 0.000 1.043 15 V CA 0.095 62.406 62.300 0.019 0.000 0.925 15 V CB 0.960 32.757 31.823 -0.043 0.000 0.985 15 V HN 1.118 nan 8.190 nan 0.000 0.466 16 G N 3.181 111.950 108.800 -0.052 0.000 2.400 16 G HA2 0.472 4.432 3.960 -0.000 0.000 0.301 16 G HA3 0.472 4.432 3.960 -0.000 0.000 0.301 16 G C -0.030 174.826 174.900 -0.073 0.000 1.154 16 G CA -0.322 44.638 45.100 -0.233 0.000 0.852 16 G HN 0.666 nan 8.290 nan 0.000 0.511 17 S N 0.111 115.789 115.700 -0.037 0.000 2.603 17 S HA 0.284 4.754 4.470 -0.000 0.000 0.268 17 S C -0.094 174.563 174.600 0.095 0.000 1.317 17 S CA -0.432 57.817 58.200 0.082 0.000 1.012 17 S CB 0.855 64.160 63.200 0.176 0.000 0.926 17 S HN 0.436 nan 8.310 nan 0.000 0.539 18 F N 3.076 123.002 119.950 -0.039 0.000 2.608 18 F HA 0.024 4.551 4.527 -0.000 0.000 0.380 18 F C 1.151 176.947 175.800 -0.007 0.000 1.083 18 F CA -0.233 57.750 58.000 -0.029 0.000 1.266 18 F CB -0.477 38.509 39.000 -0.023 0.000 1.076 18 F HN 0.624 nan 8.300 nan 0.000 0.574 19 N N 2.534 120.927 118.700 -0.511 0.000 2.696 19 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 19 N C 0.442 175.850 175.510 -0.169 0.000 1.090 19 N CA 0.960 53.776 53.050 -0.389 0.000 0.716 19 N CB -1.317 36.873 38.487 -0.494 0.000 1.020 19 N HN 0.830 nan 8.380 nan 0.000 0.548 20 G N -0.222 108.511 108.800 -0.112 0.000 3.387 20 G HA2 0.525 4.484 3.960 -0.000 0.000 0.195 20 G HA3 0.525 4.484 3.960 -0.000 0.000 0.195 20 G C 1.147 175.969 174.900 -0.129 0.000 1.853 20 G CA 0.504 45.543 45.100 -0.101 0.000 0.879 20 G HN 0.294 nan 8.290 nan 0.000 0.651 21 A N -0.678 121.992 122.820 -0.250 0.000 1.978 21 A HA 0.135 4.454 4.320 -0.000 0.000 0.220 21 A C 1.563 179.056 177.584 -0.152 0.000 1.170 21 A CA 1.453 53.284 52.037 -0.343 0.000 0.636 21 A CB -0.411 18.157 19.000 -0.720 0.000 0.810 21 A HN 0.326 nan 8.150 nan 0.000 0.448 22 F N -1.300 118.635 119.950 -0.026 0.000 2.668 22 F HA 0.477 5.004 4.527 -0.000 0.000 0.301 22 F C 2.024 177.789 175.800 -0.058 0.000 1.106 22 F CA -0.861 57.111 58.000 -0.046 0.000 1.289 22 F CB -0.843 38.090 39.000 -0.111 0.000 1.006 22 F HN 0.210 nan 8.300 nan 0.000 0.535 23 A N 0.537 123.402 122.820 0.075 0.000 1.958 23 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 23 A C 1.656 179.240 177.584 -0.000 0.000 1.178 23 A CA 1.996 54.023 52.037 -0.017 0.000 0.642 23 A CB -0.464 18.495 19.000 -0.067 0.000 0.816 23 A HN 0.402 nan 8.150 nan 0.000 0.453 24 N N -0.454 118.269 118.700 0.037 0.000 2.416 24 N HA 0.089 4.829 4.740 -0.000 0.000 0.267 24 N C -1.000 174.531 175.510 0.037 0.000 1.294 24 N CA 0.074 53.140 53.050 0.027 0.000 0.891 24 N CB 0.875 39.374 38.487 0.021 0.000 1.238 24 N HN 0.199 nan 8.380 nan 0.000 0.508 25 T N 2.395 116.970 114.554 0.035 0.000 2.743 25 T HA 0.324 4.673 4.350 -0.000 0.000 0.292 25 T C -2.482 172.157 174.700 -0.102 0.000 0.972 25 T CA -1.336 60.748 62.100 -0.025 0.000 0.967 25 T CB 1.970 70.792 68.868 -0.077 0.000 0.926 25 T HN -0.030 nan 8.240 nan 0.000 0.459 26 P HA 0.109 nan 4.420 nan 0.000 0.265 26 P C 0.691 177.853 177.300 -0.231 0.000 1.187 26 P CA -0.107 62.907 63.100 -0.142 0.000 0.766 26 P CB 0.457 32.034 31.700 -0.204 0.000 0.820 27 A N 3.681 126.424 122.820 -0.128 0.000 1.927 27 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 27 A C 1.945 179.426 177.584 -0.172 0.000 1.185 27 A CA 2.087 54.038 52.037 -0.144 0.000 0.639 27 A CB -1.716 17.253 19.000 -0.052 0.000 0.820 27 A HN 0.817 nan 8.150 nan 0.000 0.451 28 H N -1.193 117.818 119.070 -0.097 0.000 2.495 28 H HA 0.088 4.644 4.556 -0.000 0.000 0.287 28 H C 1.473 176.760 175.328 -0.068 0.000 1.033 28 H CA 1.210 57.212 56.048 -0.075 0.000 1.307 28 H CB -0.269 29.468 29.762 -0.043 0.000 1.401 28 H HN 0.649 nan 8.280 nan 0.000 0.555 29 E N 0.965 120.804 120.200 -0.602 0.000 2.107 29 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 29 E C 2.468 178.944 176.600 -0.207 0.000 0.982 29 E CA 0.656 56.873 56.400 -0.305 0.000 0.809 29 E CB 0.201 29.761 29.700 -0.234 0.000 0.756 29 E HN 0.416 nan 8.360 nan 0.000 0.459 30 L N 0.409 121.335 121.223 -0.494 0.000 2.093 30 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 30 L C 2.569 179.255 176.870 -0.306 0.000 1.085 30 L CA 1.106 55.543 54.840 -0.672 0.000 0.755 30 L CB -0.654 40.932 42.059 -0.790 0.000 0.904 30 L HN 0.207 nan 8.230 nan 0.000 0.435 31 G N -0.081 108.596 108.800 -0.206 0.000 2.459 31 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 31 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 31 G C 1.794 176.664 174.900 -0.050 0.000 1.183 31 G CA 0.846 45.882 45.100 -0.106 0.000 0.776 31 G HN 0.449 nan 8.290 nan 0.000 0.552 32 A N 0.138 122.950 122.820 -0.013 0.000 1.940 32 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 32 A C 2.520 180.123 177.584 0.031 0.000 1.176 32 A CA 2.543 54.596 52.037 0.026 0.000 0.631 32 A CB -0.915 18.122 19.000 0.062 0.000 0.814 32 A HN 0.328 nan 8.150 nan 0.000 0.446 33 T N -0.690 113.894 114.554 0.050 0.000 2.777 33 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 33 T C 1.859 176.578 174.700 0.032 0.000 1.040 33 T CA 1.468 63.618 62.100 0.083 0.000 1.141 33 T CB -0.328 68.678 68.868 0.231 0.000 0.868 33 T HN 0.161 nan 8.240 nan 0.000 0.444 34 V N 1.204 121.113 119.914 -0.009 0.000 2.358 34 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 34 V C 2.352 178.440 176.094 -0.009 0.000 1.047 34 V CA 1.286 63.574 62.300 -0.020 0.000 1.035 34 V CB -0.562 31.229 31.823 -0.052 0.000 0.658 34 V HN 0.451 nan 8.190 nan 0.000 0.452 35 I N 0.034 120.596 120.570 -0.014 0.000 2.127 35 I HA -0.262 3.907 4.170 -0.000 0.000 0.241 35 I C 2.593 178.713 176.117 0.004 0.000 1.075 35 I CA 1.877 63.171 61.300 -0.009 0.000 1.334 35 I CB -0.508 37.484 38.000 -0.012 0.000 1.040 35 I HN 0.228 nan 8.210 nan 0.000 0.405 36 S N 0.607 116.314 115.700 0.011 0.000 2.383 36 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 36 S C 2.209 176.820 174.600 0.019 0.000 1.030 36 S CA 1.398 59.608 58.200 0.015 0.000 1.002 36 S CB -0.461 62.749 63.200 0.018 0.000 0.829 36 S HN 0.567 nan 8.310 nan 0.000 0.467 37 A N 1.611 124.444 122.820 0.022 0.000 1.898 37 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 37 A C 2.477 180.083 177.584 0.037 0.000 1.181 37 A CA 1.570 53.624 52.037 0.028 0.000 0.620 37 A CB -1.147 17.868 19.000 0.025 0.000 0.819 37 A HN 0.531 nan 8.150 nan 0.000 0.442 38 V N -1.143 118.791 119.914 0.034 0.000 2.282 38 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 38 V C 2.290 178.405 176.094 0.035 0.000 1.057 38 V CA 2.249 64.574 62.300 0.042 0.000 1.032 38 V CB -1.152 30.689 31.823 0.030 0.000 0.645 38 V HN 0.455 nan 8.190 nan 0.000 0.447 39 L N 0.077 121.314 121.223 0.023 0.000 2.046 39 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 39 L C 3.051 179.935 176.870 0.022 0.000 1.077 39 L CA 2.284 57.136 54.840 0.019 0.000 0.747 39 L CB -0.809 41.258 42.059 0.013 0.000 0.896 39 L HN 0.493 nan 8.230 nan 0.000 0.432 40 E N 0.928 121.142 120.200 0.025 0.000 2.077 40 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 40 E C 2.278 178.898 176.600 0.032 0.000 0.989 40 E CA 1.246 57.661 56.400 0.025 0.000 0.800 40 E CB 0.116 29.831 29.700 0.024 0.000 0.746 40 E HN 0.442 nan 8.360 nan 0.000 0.452 41 R N -0.218 120.308 120.500 0.044 0.000 2.115 41 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 41 R C 2.253 178.579 176.300 0.045 0.000 1.100 41 R CA 1.015 57.150 56.100 0.058 0.000 0.980 41 R CB -0.115 30.241 30.300 0.094 0.000 0.875 41 R HN 0.098 nan 8.270 nan 0.000 0.445 42 A N 0.149 122.990 122.820 0.036 0.000 2.123 42 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 42 A C 1.386 178.981 177.584 0.018 0.000 1.152 42 A CA 0.690 52.741 52.037 0.024 0.000 0.728 42 A CB -0.100 18.913 19.000 0.021 0.000 0.814 42 A HN 0.401 nan 8.150 nan 0.000 0.464 43 G N -0.924 107.888 108.800 0.019 0.000 2.246 43 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.273 43 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.273 43 G C -0.058 174.849 174.900 0.012 0.000 1.055 43 G CA 0.274 45.383 45.100 0.015 0.000 0.851 43 G HN 0.838 nan 8.290 nan 0.000 0.500 44 V N 0.618 120.540 119.914 0.013 0.000 2.370 44 V HA 0.745 4.865 4.120 -0.000 0.000 0.283 44 V C 0.991 177.091 176.094 0.010 0.000 1.023 44 V CA -0.510 61.797 62.300 0.011 0.000 0.857 44 V CB 1.406 33.236 31.823 0.010 0.000 0.985 44 V HN 1.219 nan 8.190 nan 0.000 0.443 45 A N 4.066 126.892 122.820 0.009 0.000 2.565 45 A HA 0.447 4.767 4.320 -0.000 0.000 0.237 45 A C 1.616 179.205 177.584 0.008 0.000 1.053 45 A CA 0.559 52.601 52.037 0.008 0.000 0.755 45 A CB 0.258 19.262 19.000 0.008 0.000 0.980 45 A HN 1.401 nan 8.150 nan 0.000 0.506 46 A N 2.890 125.715 122.820 0.008 0.000 1.972 46 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 46 A C 2.151 179.739 177.584 0.007 0.000 1.169 46 A CA 2.010 54.052 52.037 0.007 0.000 0.635 46 A CB -0.955 18.049 19.000 0.008 0.000 0.810 46 A HN 1.489 nan 8.150 nan 0.000 0.446 47 G N -0.687 108.117 108.800 0.008 0.000 2.559 47 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.216 47 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.216 47 G C 1.149 176.054 174.900 0.008 0.000 1.126 47 G CA 0.663 45.767 45.100 0.008 0.000 0.778 47 G HN 0.587 nan 8.290 nan 0.000 0.543 48 E N 0.102 120.307 120.200 0.008 0.000 2.481 48 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 48 E C 0.467 177.072 176.600 0.009 0.000 1.047 48 E CA -0.060 56.344 56.400 0.008 0.000 0.867 48 E CB 0.379 30.084 29.700 0.008 0.000 0.858 48 E HN 0.214 nan 8.360 nan 0.000 0.513 49 V N 2.716 122.634 119.914 0.008 0.000 2.508 49 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 49 V C 1.128 177.229 176.094 0.012 0.000 1.041 49 V CA 0.130 62.434 62.300 0.007 0.000 1.016 49 V CB 0.795 32.620 31.823 0.003 0.000 0.984 49 V HN 0.125 nan 8.190 nan 0.000 0.478 50 N N 3.169 121.878 118.700 0.015 0.000 2.148 50 N HA 0.010 4.749 4.740 -0.000 0.000 0.186 50 N C 0.551 176.082 175.510 0.035 0.000 1.031 50 N CA 0.771 53.837 53.050 0.025 0.000 0.848 50 N CB 0.366 38.870 38.487 0.029 0.000 1.005 50 N HN 0.810 nan 8.380 nan 0.000 0.427 51 E N -0.438 119.780 120.200 0.030 0.000 2.413 51 E HA 0.440 4.790 4.350 -0.000 0.000 0.277 51 E C -1.915 174.672 176.600 -0.022 0.000 0.958 51 E CA -0.601 55.821 56.400 0.038 0.000 0.779 51 E CB 2.166 31.927 29.700 0.103 0.000 1.278 51 E HN -0.269 nan 8.360 nan 0.000 0.456 52 V N 3.927 123.807 119.914 -0.058 0.000 2.487 52 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 52 V C -0.568 175.353 176.094 -0.290 0.000 1.028 52 V CA -0.527 61.696 62.300 -0.129 0.000 0.860 52 V CB 1.439 33.214 31.823 -0.080 0.000 0.991 52 V HN 0.524 nan 8.190 nan 0.000 0.427 53 I N 6.190 126.520 120.570 -0.400 0.000 2.439 53 I HA 0.502 4.672 4.170 -0.000 0.000 0.285 53 I C -0.852 174.973 176.117 -0.487 0.000 1.021 53 I CA -0.284 60.569 61.300 -0.743 0.000 1.091 53 I CB 1.665 39.099 38.000 -0.943 0.000 1.242 53 I HN 0.313 nan 8.210 nan 0.000 0.439 54 L N 5.453 126.425 121.223 -0.419 0.000 2.349 54 L HA 0.585 4.924 4.340 -0.000 0.000 0.278 54 L C 0.642 177.389 176.870 -0.204 0.000 0.996 54 L CA -0.707 53.984 54.840 -0.249 0.000 0.825 54 L CB 1.957 43.920 42.059 -0.159 0.000 1.243 54 L HN 0.682 nan 8.230 nan 0.000 0.412 55 G N 2.212 110.912 108.800 -0.166 0.000 2.380 55 G HA2 0.321 4.281 3.960 -0.000 0.000 0.242 55 G HA3 0.321 4.281 3.960 -0.000 0.000 0.242 55 G C -0.709 174.144 174.900 -0.079 0.000 1.298 55 G CA 0.101 45.138 45.100 -0.104 0.000 0.878 55 G HN 0.647 nan 8.290 nan 0.000 0.542 56 Q N 1.209 120.980 119.800 -0.047 0.000 2.364 56 Q HA 0.278 4.618 4.340 -0.000 0.000 0.257 56 Q C -0.567 175.424 176.000 -0.015 0.000 0.956 56 Q CA -0.730 55.051 55.803 -0.036 0.000 0.924 56 Q CB 1.874 30.595 28.738 -0.028 0.000 1.413 56 Q HN 0.311 nan 8.270 nan 0.000 0.418 57 V N 3.891 123.794 119.914 -0.018 0.000 3.565 57 V HA 0.168 4.288 4.120 -0.000 0.000 0.260 57 V C 0.461 176.555 176.094 -0.000 0.000 1.231 57 V CA 0.492 62.789 62.300 -0.004 0.000 1.100 57 V CB 0.388 32.208 31.823 -0.006 0.000 0.807 57 V HN 0.664 nan 8.190 nan 0.000 0.454 58 L N 2.071 123.292 121.223 -0.003 0.000 2.594 58 L HA 0.346 4.686 4.340 -0.000 0.000 0.245 58 L C -2.033 174.844 176.870 0.011 0.000 1.460 58 L CA -0.725 54.118 54.840 0.005 0.000 0.865 58 L CB 1.411 43.473 42.059 0.005 0.000 1.131 58 L HN 0.139 nan 8.230 nan 0.000 0.506 59 P HA 0.109 nan 4.420 nan 0.000 0.262 59 P C 0.606 177.921 177.300 0.025 0.000 1.304 59 P CA 0.049 63.161 63.100 0.020 0.000 0.859 59 P CB 0.408 32.119 31.700 0.019 0.000 1.310 60 A N 0.584 123.419 122.820 0.025 0.000 2.488 60 A HA 0.469 4.789 4.320 -0.000 0.000 0.249 60 A C 1.596 179.202 177.584 0.035 0.000 1.083 60 A CA 0.691 52.745 52.037 0.029 0.000 0.768 60 A CB -1.004 18.014 19.000 0.030 0.000 1.017 60 A HN 0.353 nan 8.150 nan 0.000 0.496 61 G N 1.406 110.226 108.800 0.034 0.000 2.225 61 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.254 61 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.254 61 G C 0.772 175.693 174.900 0.036 0.000 0.988 61 G CA 0.772 45.894 45.100 0.036 0.000 0.625 61 G HN 0.859 nan 8.290 nan 0.000 0.527 62 E N 0.724 120.946 120.200 0.036 0.000 2.502 62 E HA 0.409 4.759 4.350 -0.000 0.000 0.194 62 E C 1.336 177.945 176.600 0.015 0.000 1.062 62 E CA 0.963 57.391 56.400 0.046 0.000 0.867 62 E CB -0.193 29.545 29.700 0.064 0.000 0.888 62 E HN 1.722 nan 8.360 nan 0.000 0.510 63 G N 0.969 109.771 108.800 0.003 0.000 2.707 63 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 63 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 63 G C -0.784 174.099 174.900 -0.027 0.000 1.315 63 G CA -0.582 44.508 45.100 -0.017 0.000 0.832 63 G HN 0.257 nan 8.290 nan 0.000 0.573 64 Q N 0.251 120.034 119.800 -0.028 0.000 2.283 64 Q HA 0.134 4.474 4.340 -0.000 0.000 0.301 64 Q C 1.126 177.109 176.000 -0.029 0.000 1.063 64 Q CA 0.868 56.659 55.803 -0.020 0.000 0.952 64 Q CB 0.174 28.901 28.738 -0.018 0.000 1.166 64 Q HN 0.976 nan 8.270 nan 0.000 0.381 65 N N 3.265 121.961 118.700 -0.007 0.000 2.652 65 N HA -0.167 4.573 4.740 -0.000 0.000 0.281 65 N C -2.335 173.160 175.510 -0.024 0.000 1.084 65 N CA 0.048 53.101 53.050 0.006 0.000 0.775 65 N CB -0.097 38.404 38.487 0.024 0.000 0.923 65 N HN 0.389 nan 8.380 nan 0.000 0.558 66 P HA -0.081 nan 4.420 nan 0.000 0.221 66 P C 1.078 178.364 177.300 -0.023 0.000 1.145 66 P CA 1.725 64.795 63.100 -0.049 0.000 0.795 66 P CB 0.023 31.728 31.700 0.008 0.000 0.775 67 A N -0.012 122.800 122.820 -0.013 0.000 1.930 67 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 67 A C 2.394 179.966 177.584 -0.019 0.000 1.175 67 A CA 1.733 53.755 52.037 -0.026 0.000 0.627 67 A CB -0.949 18.018 19.000 -0.054 0.000 0.815 67 A HN 0.035 nan 8.150 nan 0.000 0.443 68 R N 0.058 120.552 120.500 -0.010 0.000 2.115 68 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 68 R C 2.116 178.395 176.300 -0.036 0.000 1.100 68 R CA 1.817 57.911 56.100 -0.009 0.000 0.980 68 R CB -0.561 29.743 30.300 0.005 0.000 0.875 68 R HN 0.663 nan 8.270 nan 0.000 0.445 69 Q N -0.507 119.240 119.800 -0.089 0.000 2.124 69 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 69 Q C 2.057 178.041 176.000 -0.027 0.000 0.977 69 Q CA 1.600 57.300 55.803 -0.171 0.000 0.850 69 Q CB -0.164 28.263 28.738 -0.519 0.000 0.901 69 Q HN 0.467 nan 8.270 nan 0.000 0.429 70 A N 1.198 124.045 122.820 0.045 0.000 1.898 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 70 A C 2.327 179.939 177.584 0.046 0.000 1.181 70 A CA 1.467 53.565 52.037 0.102 0.000 0.620 70 A CB -0.739 18.297 19.000 0.059 0.000 0.819 70 A HN 0.382 nan 8.150 nan 0.000 0.442 71 A N -0.734 122.094 122.820 0.014 0.000 1.902 71 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 71 A C 2.219 179.811 177.584 0.013 0.000 1.181 71 A CA 1.992 54.032 52.037 0.005 0.000 0.623 71 A CB -0.465 18.534 19.000 -0.002 0.000 0.818 71 A HN 0.450 nan 8.150 nan 0.000 0.443 72 M N -1.108 118.500 119.600 0.013 0.000 2.156 72 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 72 M C 2.079 178.395 176.300 0.027 0.000 1.067 72 M CA 1.641 56.949 55.300 0.013 0.000 1.131 72 M CB -0.866 31.734 32.600 0.001 0.000 1.368 72 M HN 0.361 nan 8.290 nan 0.000 0.416 73 K N 1.232 121.662 120.400 0.050 0.000 2.211 73 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 73 K C 1.573 178.201 176.600 0.047 0.000 1.050 73 K CA 1.391 57.718 56.287 0.068 0.000 0.945 73 K CB -0.418 32.162 32.500 0.134 0.000 0.732 73 K HN 0.232 nan 8.250 nan 0.000 0.451 74 A N -0.688 122.156 122.820 0.039 0.000 2.238 74 A HA 0.309 4.629 4.320 -0.000 0.000 0.208 74 A C 1.380 178.975 177.584 0.018 0.000 1.177 74 A CA 0.748 52.800 52.037 0.026 0.000 0.804 74 A CB -0.619 18.393 19.000 0.019 0.000 0.823 74 A HN 0.494 nan 8.150 nan 0.000 0.482 75 G N -1.547 107.264 108.800 0.017 0.000 2.157 75 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 75 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 75 G C 0.226 175.133 174.900 0.010 0.000 0.979 75 G CA 0.099 45.206 45.100 0.013 0.000 0.650 75 G HN 0.776 nan 8.290 nan 0.000 0.529 76 V N 3.559 123.479 119.914 0.010 0.000 2.529 76 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 76 V C -0.549 175.551 176.094 0.009 0.000 1.028 76 V CA -0.593 61.712 62.300 0.009 0.000 1.074 76 V CB 0.738 32.565 31.823 0.006 0.000 0.958 76 V HN 0.324 nan 8.190 nan 0.000 0.481 77 P HA -0.002 nan 4.420 nan 0.000 0.270 77 P C 0.660 177.966 177.300 0.010 0.000 1.227 77 P CA -0.238 62.868 63.100 0.009 0.000 0.788 77 P CB 0.463 32.169 31.700 0.009 0.000 0.926 78 Q N 0.182 119.988 119.800 0.009 0.000 2.297 78 Q HA -0.222 4.117 4.340 -0.000 0.000 0.208 78 Q C 1.667 177.674 176.000 0.012 0.000 0.981 78 Q CA 1.568 57.376 55.803 0.009 0.000 0.876 78 Q CB -0.453 28.289 28.738 0.007 0.000 0.921 78 Q HN 0.513 nan 8.270 nan 0.000 0.446 79 E N 0.901 121.108 120.200 0.012 0.000 2.204 79 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 79 E C 0.405 177.016 176.600 0.019 0.000 0.989 79 E CA 0.490 56.898 56.400 0.013 0.000 0.824 79 E CB 0.072 29.779 29.700 0.011 0.000 0.756 79 E HN 0.520 nan 8.360 nan 0.000 0.477 80 A N 0.341 123.173 122.820 0.020 0.000 2.310 80 A HA 0.300 4.620 4.320 -0.000 0.000 0.260 80 A C 0.427 178.034 177.584 0.039 0.000 1.112 80 A CA 0.151 52.204 52.037 0.028 0.000 0.804 80 A CB 0.392 19.406 19.000 0.023 0.000 1.081 80 A HN 0.280 nan 8.150 nan 0.000 0.499 81 T N -2.725 111.864 114.554 0.059 0.000 2.942 81 T HA 0.817 5.167 4.350 -0.000 0.000 0.289 81 T C -0.437 174.329 174.700 0.111 0.000 1.044 81 T CA -0.097 62.057 62.100 0.091 0.000 1.023 81 T CB 1.740 70.680 68.868 0.119 0.000 1.123 81 T HN 2.017 nan 8.240 nan 0.000 0.512 82 A N 1.157 124.070 122.820 0.154 0.000 2.594 82 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 82 A C -1.705 176.049 177.584 0.282 0.000 1.071 82 A CA -1.097 51.021 52.037 0.135 0.000 0.685 82 A CB 1.413 20.434 19.000 0.035 0.000 1.285 82 A HN 1.143 nan 8.150 nan 0.000 0.405 83 W N 0.566 121.854 121.300 -0.020 0.000 3.066 83 W HA 0.722 5.382 4.660 -0.000 0.000 0.330 83 W C -0.365 176.142 176.519 -0.021 0.000 1.253 83 W CA -0.835 56.498 57.345 -0.020 0.000 1.187 83 W CB 0.923 30.372 29.460 -0.019 0.000 1.434 83 W HN 1.277 nan 8.180 nan 0.000 0.572 84 G N 1.243 110.170 108.800 0.211 0.000 2.441 84 G HA2 0.821 4.781 3.960 -0.000 0.000 0.334 84 G HA3 0.821 4.781 3.960 -0.000 0.000 0.334 84 G C -1.179 173.846 174.900 0.208 0.000 1.161 84 G CA -0.969 44.175 45.100 0.073 0.000 0.935 84 G HN 0.629 nan 8.290 nan 0.000 0.488 85 M N -0.270 119.376 119.600 0.076 0.000 2.603 85 M HA 0.623 5.103 4.480 -0.000 0.000 0.275 85 M C -1.611 174.723 176.300 0.055 0.000 1.226 85 M CA -1.193 54.189 55.300 0.137 0.000 0.870 85 M CB 2.230 34.960 32.600 0.218 0.000 1.716 85 M HN 0.336 nan 8.290 nan 0.000 0.482 86 N N 0.989 119.733 118.700 0.073 0.000 2.581 86 N HA 0.325 5.065 4.740 -0.000 0.000 0.279 86 N C -1.828 173.720 175.510 0.062 0.000 1.124 86 N CA -0.078 53.002 53.050 0.049 0.000 0.833 86 N CB 1.701 40.214 38.487 0.044 0.000 1.338 86 N HN 0.927 nan 8.380 nan 0.000 0.533 87 Q N 5.110 124.945 119.800 0.058 0.000 2.553 87 Q HA 0.361 4.701 4.340 -0.000 0.000 0.395 87 Q C -0.095 175.947 176.000 0.070 0.000 0.971 87 Q CA -0.415 55.431 55.803 0.072 0.000 1.090 87 Q CB -0.107 28.680 28.738 0.082 0.000 1.328 87 Q HN 0.716 nan 8.270 nan 0.000 0.413 91 S N 1.057 116.768 115.700 0.019 0.000 2.359 91 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 91 S C 2.494 177.066 174.600 -0.047 0.000 1.035 91 S CA 1.845 60.037 58.200 -0.013 0.000 1.018 91 S CB -0.596 62.592 63.200 -0.020 0.000 0.876 91 S HN 0.704 nan 8.310 nan 0.000 0.448 92 G N 1.194 109.965 108.800 -0.048 0.000 2.450 92 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 92 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 92 G C 1.366 176.234 174.900 -0.054 0.000 1.130 92 G CA 0.868 45.930 45.100 -0.063 0.000 0.760 92 G HN 0.399 nan 8.290 nan 0.000 0.557 93 L N -0.048 121.161 121.223 -0.024 0.000 2.168 93 L HA 0.350 4.690 4.340 -0.000 0.000 0.203 93 L C 2.626 179.456 176.870 -0.066 0.000 1.078 93 L CA 1.187 56.015 54.840 -0.019 0.000 0.780 93 L CB -0.468 41.612 42.059 0.035 0.000 0.939 93 L HN 0.121 nan 8.230 nan 0.000 0.451 94 R N 0.413 120.880 120.500 -0.056 0.000 2.105 94 R HA -0.082 4.257 4.340 -0.000 0.000 0.239 94 R C 2.149 178.336 176.300 -0.188 0.000 1.135 94 R CA 1.617 57.647 56.100 -0.117 0.000 0.967 94 R CB -0.927 29.348 30.300 -0.041 0.000 0.861 94 R HN 0.447 nan 8.270 nan 0.000 0.442 95 A N -0.425 122.298 122.820 -0.163 0.000 1.917 95 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 95 A C 2.294 179.745 177.584 -0.222 0.000 1.182 95 A CA 1.997 53.899 52.037 -0.225 0.000 0.633 95 A CB -0.716 18.147 19.000 -0.228 0.000 0.819 95 A HN 0.190 nan 8.150 nan 0.000 0.448 96 V N -0.381 119.424 119.914 -0.182 0.000 2.379 96 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 96 V C 3.024 178.986 176.094 -0.220 0.000 1.044 96 V CA 1.659 63.862 62.300 -0.161 0.000 1.036 96 V CB -1.339 30.423 31.823 -0.101 0.000 0.664 96 V HN 0.625 nan 8.190 nan 0.000 0.453 97 A N 0.229 122.841 122.820 -0.346 0.000 1.892 97 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 97 A C 2.245 179.531 177.584 -0.497 0.000 1.188 97 A CA 2.130 53.781 52.037 -0.645 0.000 0.631 97 A CB -0.640 17.606 19.000 -1.255 0.000 0.822 97 A HN 0.498 nan 8.150 nan 0.000 0.447 98 L N -0.870 120.141 121.223 -0.353 0.000 2.017 98 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 98 L C 2.887 179.710 176.870 -0.078 0.000 1.073 98 L CA 1.222 55.968 54.840 -0.156 0.000 0.745 98 L CB -0.902 41.133 42.059 -0.040 0.000 0.894 98 L HN 0.503 nan 8.230 nan 0.000 0.432 99 G N -0.492 108.238 108.800 -0.117 0.000 2.442 99 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 99 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 99 G C 1.610 176.478 174.900 -0.054 0.000 1.141 99 G CA 0.734 45.791 45.100 -0.073 0.000 0.763 99 G HN 0.207 nan 8.290 nan 0.000 0.554 100 M N 0.399 119.945 119.600 -0.090 0.000 2.149 100 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 100 M C 2.449 178.731 176.300 -0.029 0.000 1.064 100 M CA 1.659 56.922 55.300 -0.061 0.000 1.102 100 M CB -0.620 31.929 32.600 -0.086 0.000 1.369 100 M HN 0.351 nan 8.290 nan 0.000 0.408 101 Q N -0.287 119.487 119.800 -0.043 0.000 2.079 101 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 101 Q C 2.032 178.050 176.000 0.030 0.000 0.974 101 Q CA 1.371 57.180 55.803 0.010 0.000 0.840 101 Q CB -0.187 28.559 28.738 0.013 0.000 0.898 101 Q HN 0.536 nan 8.270 nan 0.000 0.430 102 Q N 0.493 120.314 119.800 0.035 0.000 2.133 102 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 102 Q C 2.051 178.071 176.000 0.034 0.000 0.991 102 Q CA 1.496 57.329 55.803 0.050 0.000 0.867 102 Q CB -0.348 28.432 28.738 0.071 0.000 0.911 102 Q HN 0.495 nan 8.270 nan 0.000 0.417 103 I N 0.085 120.668 120.570 0.022 0.000 2.406 103 I HA -0.135 4.034 4.170 -0.000 0.000 0.249 103 I C 2.309 178.439 176.117 0.022 0.000 1.122 103 I CA 0.726 62.038 61.300 0.019 0.000 1.431 103 I CB -0.430 37.576 38.000 0.011 0.000 1.087 103 I HN 0.037 nan 8.210 nan 0.000 0.424 104 A N 1.025 123.860 122.820 0.026 0.000 1.940 104 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 104 A C 2.350 179.953 177.584 0.033 0.000 1.176 104 A CA 2.489 54.545 52.037 0.033 0.000 0.631 104 A CB -1.167 17.860 19.000 0.045 0.000 0.814 104 A HN 0.523 nan 8.150 nan 0.000 0.446 105 T N -4.365 110.208 114.554 0.033 0.000 3.129 105 T HA 0.398 4.748 4.350 -0.000 0.000 0.251 105 T C 1.278 175.992 174.700 0.024 0.000 1.117 105 T CA 1.027 63.145 62.100 0.030 0.000 1.034 105 T CB -0.025 68.862 68.868 0.031 0.000 0.968 105 T HN 1.766 nan 8.240 nan 0.000 0.526 106 G N 1.540 110.354 108.800 0.023 0.000 2.149 106 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 106 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 106 G C 0.260 175.172 174.900 0.020 0.000 1.018 106 G CA 0.181 45.293 45.100 0.020 0.000 0.728 106 G HN 0.520 nan 8.290 nan 0.000 0.508 107 D N -0.071 120.344 120.400 0.024 0.000 2.367 107 D HA 0.490 5.130 4.640 -0.000 0.000 0.207 107 D C 1.295 177.613 176.300 0.029 0.000 1.034 107 D CA 1.350 55.365 54.000 0.025 0.000 0.861 107 D CB 0.641 41.458 40.800 0.029 0.000 0.943 107 D HN 1.107 nan 8.370 nan 0.000 0.515 108 A N -0.876 121.961 122.820 0.028 0.000 2.612 108 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 108 A C 0.371 177.968 177.584 0.020 0.000 1.075 108 A CA -0.429 51.625 52.037 0.027 0.000 0.680 108 A CB 1.287 20.309 19.000 0.036 0.000 1.279 108 A HN -0.124 nan 8.150 nan 0.000 0.411 109 S N -0.223 115.488 115.700 0.017 0.000 2.506 109 S HA 0.387 4.857 4.470 -0.000 0.000 0.230 109 S C 0.364 174.970 174.600 0.010 0.000 1.066 109 S CA 0.693 58.901 58.200 0.013 0.000 0.940 109 S CB 0.016 63.224 63.200 0.012 0.000 0.818 109 S HN 0.555 nan 8.310 nan 0.000 0.518 110 I N 2.393 122.969 120.570 0.010 0.000 2.534 110 I HA 0.397 4.566 4.170 -0.000 0.000 0.288 110 I C -1.552 174.566 176.117 0.001 0.000 1.077 110 I CA -0.525 60.778 61.300 0.004 0.000 1.051 110 I CB 2.061 40.064 38.000 0.005 0.000 1.234 110 I HN 0.052 nan 8.210 nan 0.000 0.425 111 I N 6.376 126.941 120.570 -0.009 0.000 2.569 111 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 111 I C -0.198 175.897 176.117 -0.036 0.000 1.028 111 I CA -0.940 60.346 61.300 -0.024 0.000 1.082 111 I CB 2.225 40.205 38.000 -0.033 0.000 1.264 111 I HN 0.104 nan 8.210 nan 0.000 0.429 112 V N 4.612 124.496 119.914 -0.051 0.000 2.370 112 V HA 0.759 4.879 4.120 -0.000 0.000 0.283 112 V C 0.286 176.317 176.094 -0.105 0.000 1.023 112 V CA -0.493 61.770 62.300 -0.061 0.000 0.857 112 V CB 1.276 33.071 31.823 -0.047 0.000 0.985 112 V HN 0.890 nan 8.190 nan 0.000 0.443 113 A N 3.638 126.395 122.820 -0.104 0.000 2.386 113 A HA 1.037 5.357 4.320 -0.000 0.000 0.311 113 A C 0.244 177.754 177.584 -0.122 0.000 1.068 113 A CA 0.191 52.139 52.037 -0.149 0.000 0.743 113 A CB 2.016 20.924 19.000 -0.154 0.000 1.258 113 A HN 1.258 nan 8.150 nan 0.000 0.429 114 G N -0.054 108.659 108.800 -0.146 0.000 2.586 114 G HA2 0.670 4.630 3.960 -0.000 0.000 0.105 114 G HA3 0.670 4.630 3.960 -0.000 0.000 0.105 114 G C -0.170 174.655 174.900 -0.125 0.000 1.129 114 G CA 0.520 45.552 45.100 -0.113 0.000 1.127 114 G HN 1.921 nan 8.290 nan 0.000 0.532 115 G N -0.612 108.124 108.800 -0.106 0.000 2.660 115 G HA2 0.753 4.713 3.960 -0.000 0.000 0.290 115 G HA3 0.753 4.713 3.960 -0.000 0.000 0.290 115 G C -0.825 174.011 174.900 -0.107 0.000 1.432 115 G CA 0.028 45.063 45.100 -0.107 0.000 0.807 115 G HN 1.507 nan 8.290 nan 0.000 0.485 116 M N -0.460 119.077 119.600 -0.105 0.000 2.413 116 M HA 0.897 5.377 4.480 -0.000 0.000 0.287 116 M C -1.866 174.373 176.300 -0.102 0.000 1.186 116 M CA -0.905 54.326 55.300 -0.115 0.000 0.927 116 M CB 2.790 35.322 32.600 -0.112 0.000 1.715 116 M HN 0.465 nan 8.290 nan 0.000 0.478 117 E N 1.027 121.160 120.200 -0.112 0.000 2.335 117 E HA 0.539 4.888 4.350 -0.000 0.000 0.280 117 E C -1.915 174.641 176.600 -0.073 0.000 0.918 117 E CA -0.239 56.110 56.400 -0.084 0.000 0.765 117 E CB 2.537 32.182 29.700 -0.091 0.000 1.218 117 E HN 0.726 nan 8.360 nan 0.000 0.425 118 S N 5.008 120.684 115.700 -0.041 0.000 2.622 118 S HA 0.297 4.767 4.470 -0.000 0.000 0.283 118 S C 0.601 175.230 174.600 0.049 0.000 1.197 118 S CA -0.418 57.780 58.200 -0.004 0.000 1.146 118 S CB 0.224 63.408 63.200 -0.027 0.000 1.007 118 S HN 0.719 nan 8.310 nan 0.000 0.478 119 M N 2.567 122.225 119.600 0.096 0.000 2.254 119 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 119 M C 2.088 178.595 176.300 0.344 0.000 1.066 119 M CA 1.048 56.451 55.300 0.173 0.000 1.123 119 M CB -0.307 32.367 32.600 0.124 0.000 1.388 119 M HN 0.619 nan 8.290 nan 0.000 0.425 120 S N 0.294 116.148 115.700 0.258 0.000 2.399 120 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 120 S C 1.776 176.385 174.600 0.015 0.000 1.022 120 S CA 1.023 59.221 58.200 -0.004 0.000 0.983 120 S CB -0.108 63.005 63.200 -0.145 0.000 0.803 120 S HN 0.420 nan 8.310 nan 0.000 0.480 121 M N 1.094 120.722 119.600 0.046 0.000 2.541 121 M HA 0.284 4.764 4.480 -0.000 0.000 0.252 121 M C 0.905 177.240 176.300 0.059 0.000 1.125 121 M CA -0.139 55.183 55.300 0.037 0.000 1.091 121 M CB -1.392 31.221 32.600 0.022 0.000 1.420 121 M HN 0.188 nan 8.290 nan 0.000 0.486 122 A N 3.776 126.643 122.820 0.079 0.000 2.561 122 A HA 0.234 4.554 4.320 -0.000 0.000 0.251 122 A C -1.916 175.716 177.584 0.080 0.000 1.062 122 A CA -0.598 51.480 52.037 0.069 0.000 0.761 122 A CB -0.921 18.118 19.000 0.066 0.000 0.986 122 A HN 0.181 nan 8.150 nan 0.000 0.510 123 P HA 0.370 nan 4.420 nan 0.000 0.279 123 P C -0.759 176.603 177.300 0.103 0.000 1.276 123 P CA -0.360 62.812 63.100 0.121 0.000 0.801 123 P CB 0.615 32.373 31.700 0.096 0.000 1.127 124 H N -1.204 117.901 119.070 0.059 0.000 2.481 124 H HA 0.473 5.029 4.556 0.000 0.000 0.339 124 H C 0.284 175.654 175.328 0.071 0.000 1.131 124 H CA 0.018 56.106 56.048 0.066 0.000 1.301 124 H CB 0.424 30.225 29.762 0.064 0.000 1.476 124 H HN 0.629 nan 8.280 nan 0.000 0.529 125 C N 1.004 120.414 119.300 0.183 0.000 3.241 125 C HA 0.983 5.443 4.460 -0.000 0.000 0.312 125 C C -0.953 174.130 174.990 0.155 0.000 1.350 125 C CA -0.593 58.507 59.018 0.138 0.000 1.415 125 C CB 0.706 28.500 27.740 0.089 0.000 1.770 125 C HN 1.032 nan 8.230 nan 0.000 0.466 126 A N 1.008 123.905 122.820 0.129 0.000 2.547 126 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 126 A C -1.130 176.482 177.584 0.047 0.000 1.056 126 A CA -0.242 51.862 52.037 0.112 0.000 0.688 126 A CB 0.770 19.863 19.000 0.155 0.000 1.282 126 A HN 1.348 nan 8.150 nan 0.000 0.400 127 H N 2.823 121.869 119.070 -0.040 0.000 2.819 127 H HA 0.459 5.015 4.556 -0.000 0.000 0.303 127 H C -0.732 174.521 175.328 -0.126 0.000 1.058 127 H CA 0.414 56.425 56.048 -0.063 0.000 1.471 127 H CB 0.648 30.382 29.762 -0.047 0.000 1.480 127 H HN 0.540 nan 8.280 nan 0.000 0.517 128 L N 5.277 126.114 121.223 -0.644 0.000 3.333 128 L HA 0.203 4.543 4.340 -0.000 0.000 0.299 128 L C 2.084 178.686 176.870 -0.447 0.000 1.256 128 L CA -0.090 54.450 54.840 -0.499 0.000 1.037 128 L CB 0.335 42.207 42.059 -0.313 0.000 1.423 128 L HN 0.543 nan 8.230 nan 0.000 0.605 129 R N 0.293 120.430 120.500 -0.605 0.000 2.073 129 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 129 R C 2.193 178.385 176.300 -0.181 0.000 1.120 129 R CA 1.404 57.334 56.100 -0.282 0.000 0.967 129 R CB -0.269 29.943 30.300 -0.147 0.000 0.862 129 R HN 0.358 nan 8.270 nan 0.000 0.436 130 G N 0.279 108.970 108.800 -0.181 0.000 2.471 130 G HA2 0.112 4.072 3.960 -0.000 0.000 0.219 130 G HA3 0.112 4.072 3.960 -0.000 0.000 0.219 130 G C 0.485 175.327 174.900 -0.097 0.000 1.125 130 G CA 0.501 45.554 45.100 -0.078 0.000 0.775 130 G HN 0.588 nan 8.290 nan 0.000 0.548 131 G N -1.548 107.156 108.800 -0.159 0.000 2.728 131 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 131 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 131 G C -0.486 174.341 174.900 -0.122 0.000 1.337 131 G CA -0.428 44.588 45.100 -0.140 0.000 0.861 131 G HN 0.817 nan 8.290 nan 0.000 0.597 132 V N 3.254 123.089 119.914 -0.131 0.000 2.320 132 V HA 0.254 4.374 4.120 -0.000 0.000 0.265 132 V C 1.571 177.659 176.094 -0.010 0.000 1.048 132 V CA 0.238 62.491 62.300 -0.077 0.000 0.865 132 V CB 1.017 32.786 31.823 -0.090 0.000 1.043 132 V HN 0.861 nan 8.190 nan 0.000 0.474 133 K N 3.796 124.194 120.400 -0.004 0.000 2.097 133 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 133 K C 0.616 177.230 176.600 0.024 0.000 1.050 133 K CA 1.383 57.674 56.287 0.007 0.000 0.938 133 K CB 0.101 32.604 32.500 0.004 0.000 0.718 133 K HN 0.812 nan 8.250 nan 0.000 0.442 134 M N -2.897 116.724 119.600 0.036 0.000 2.562 134 M HA 0.490 4.969 4.480 -0.000 0.000 0.281 134 M C -1.039 175.299 176.300 0.064 0.000 1.195 134 M CA -0.290 55.039 55.300 0.047 0.000 0.888 134 M CB 2.094 34.714 32.600 0.033 0.000 1.731 134 M HN 0.158 nan 8.290 nan 0.000 0.493 135 G N 1.585 110.428 108.800 0.070 0.000 2.612 135 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 135 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 135 G C -1.704 173.261 174.900 0.109 0.000 1.274 135 G CA -0.491 44.653 45.100 0.074 0.000 0.849 135 G HN 0.968 nan 8.290 nan 0.000 0.595 136 D N -0.275 120.169 120.400 0.072 0.000 2.357 136 D HA 0.634 5.274 4.640 -0.000 0.000 0.242 136 D C 0.639 177.023 176.300 0.139 0.000 1.153 136 D CA 0.965 54.987 54.000 0.038 0.000 0.918 136 D CB 0.645 41.434 40.800 -0.019 0.000 1.181 136 D HN 0.689 nan 8.370 nan 0.000 0.435 137 F N -2.262 117.700 119.950 0.021 0.000 2.650 137 F HA 0.603 5.130 4.527 0.000 0.000 0.320 137 F C -0.570 175.251 175.800 0.035 0.000 1.091 137 F CA -1.342 56.674 58.000 0.027 0.000 0.962 137 F CB 1.289 40.305 39.000 0.027 0.000 1.363 137 F HN -0.134 nan 8.300 nan 0.000 0.482 138 K N 2.158 122.694 120.400 0.227 0.000 2.213 138 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 138 K C -0.737 176.011 176.600 0.248 0.000 1.002 138 K CA -0.770 55.592 56.287 0.126 0.000 0.868 138 K CB 1.347 33.924 32.500 0.128 0.000 1.093 138 K HN 0.519 nan 8.250 nan 0.000 0.454 139 M N 4.249 123.930 119.600 0.136 0.000 2.146 139 M HA 0.202 4.682 4.480 -0.000 0.000 0.352 139 M C -0.237 176.210 176.300 0.245 0.000 1.343 139 M CA -0.345 55.091 55.300 0.226 0.000 1.115 139 M CB 0.371 33.073 32.600 0.171 0.000 1.657 139 M HN 0.375 nan 8.290 nan 0.000 0.471 140 I N 3.092 123.782 120.570 0.201 0.000 2.342 140 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 140 I C 0.494 176.585 176.117 -0.043 0.000 1.010 140 I CA -0.451 60.913 61.300 0.107 0.000 1.308 140 I CB 0.701 38.751 38.000 0.083 0.000 1.400 140 I HN 0.503 nan 8.210 nan 0.000 0.488 141 D N 5.311 125.586 120.400 -0.208 0.000 2.346 141 D HA -0.032 4.608 4.640 -0.000 0.000 0.267 141 D C 1.502 177.672 176.300 -0.217 0.000 1.320 141 D CA 0.113 53.796 54.000 -0.529 0.000 0.951 141 D CB 0.944 41.525 40.800 -0.364 0.000 1.079 141 D HN 0.704 nan 8.370 nan 0.000 0.509 142 T N 1.250 115.703 114.554 -0.169 0.000 2.881 142 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 142 T C 1.971 176.641 174.700 -0.049 0.000 1.068 142 T CA 0.759 62.821 62.100 -0.064 0.000 1.131 142 T CB -0.198 68.656 68.868 -0.024 0.000 0.871 142 T HN 0.488 nan 8.240 nan 0.000 0.479 143 M N 0.205 119.768 119.600 -0.062 0.000 2.159 143 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 143 M C 1.956 178.227 176.300 -0.048 0.000 1.063 143 M CA 1.688 56.965 55.300 -0.038 0.000 1.110 143 M CB -0.238 32.349 32.600 -0.022 0.000 1.374 143 M HN 0.326 nan 8.290 nan 0.000 0.411 144 I N -0.305 120.230 120.570 -0.060 0.000 2.296 144 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 144 I C 2.382 178.508 176.117 0.014 0.000 1.087 144 I CA 0.768 62.045 61.300 -0.039 0.000 1.393 144 I CB -0.418 37.550 38.000 -0.053 0.000 1.093 144 I HN 0.194 nan 8.210 nan 0.000 0.421 145 K N 1.461 121.866 120.400 0.008 0.000 1.987 145 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 145 K C 1.442 178.044 176.600 0.004 0.000 1.051 145 K CA 2.091 58.388 56.287 0.016 0.000 0.942 145 K CB -0.316 32.186 32.500 0.004 0.000 0.722 145 K HN 0.202 nan 8.250 nan 0.000 0.444 146 D N -1.616 118.780 120.400 -0.006 0.000 2.349 146 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 146 D C 1.371 177.673 176.300 0.004 0.000 1.016 146 D CA 0.966 54.962 54.000 -0.007 0.000 0.870 146 D CB 0.608 41.404 40.800 -0.007 0.000 0.917 146 D HN 0.481 nan 8.370 nan 0.000 0.524 147 G N -0.155 108.651 108.800 0.010 0.000 2.828 147 G HA2 0.139 4.099 3.960 -0.000 0.000 0.201 147 G HA3 0.139 4.099 3.960 -0.000 0.000 0.201 147 G C 1.100 176.029 174.900 0.048 0.000 1.102 147 G CA -0.111 45.001 45.100 0.020 0.000 0.815 147 G HN 0.199 nan 8.290 nan 0.000 0.590 148 L N 1.331 122.587 121.223 0.055 0.000 3.229 148 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 148 L C -0.398 176.571 176.870 0.166 0.000 1.239 148 L CA 0.003 54.901 54.840 0.095 0.000 1.035 148 L CB 1.382 43.474 42.059 0.055 0.000 1.408 148 L HN -0.067 nan 8.230 nan 0.000 0.593 149 T N -0.660 113.982 114.554 0.146 0.000 2.786 149 T HA 0.213 4.563 4.350 -0.000 0.000 0.283 149 T C -0.678 174.061 174.700 0.066 0.000 0.992 149 T CA -0.412 61.797 62.100 0.183 0.000 0.954 149 T CB 2.162 71.127 68.868 0.161 0.000 0.934 149 T HN -0.066 nan 8.240 nan 0.000 0.440 150 D N 2.059 122.496 120.400 0.062 0.000 2.383 150 D HA 0.407 5.047 4.640 -0.000 0.000 0.252 150 D C 1.162 177.358 176.300 -0.174 0.000 1.166 150 D CA -0.191 53.808 54.000 -0.003 0.000 0.879 150 D CB 0.887 41.735 40.800 0.081 0.000 1.164 150 D HN 0.553 nan 8.370 nan 0.000 0.462 151 A N 3.309 125.893 122.820 -0.394 0.000 2.067 151 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 151 A C 1.394 178.549 177.584 -0.715 0.000 1.158 151 A CA 0.999 52.648 52.037 -0.646 0.000 0.661 151 A CB -0.467 17.955 19.000 -0.964 0.000 0.801 151 A HN 0.638 nan 8.150 nan 0.000 0.452 152 F N -3.036 116.762 119.950 -0.252 0.000 2.383 152 F HA 0.159 4.686 4.527 -0.000 0.000 0.287 152 F C 1.820 177.198 175.800 -0.703 0.000 1.069 152 F CA 0.659 58.373 58.000 -0.476 0.000 1.402 152 F CB -0.387 38.278 39.000 -0.557 0.000 1.116 152 F HN 0.213 nan 8.300 nan 0.000 0.549 153 Y N -0.594 119.578 120.300 -0.213 0.000 2.481 153 Y HA 0.375 4.925 4.550 -0.000 0.000 0.258 153 Y C 1.930 177.556 175.900 -0.457 0.000 1.103 153 Y CA 0.276 58.101 58.100 -0.458 0.000 1.287 153 Y CB 0.250 38.107 38.460 -1.004 0.000 1.108 153 Y HN 0.106 nan 8.280 nan 0.000 0.529 154 G N 0.325 108.966 108.800 -0.265 0.000 2.143 154 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 154 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 154 G C -0.330 174.515 174.900 -0.092 0.000 0.991 154 G CA 0.427 45.440 45.100 -0.146 0.000 0.689 154 G HN 0.424 nan 8.290 nan 0.000 0.522 155 Y N -0.607 119.684 120.300 -0.015 0.000 2.567 155 Y HA 0.851 5.400 4.550 -0.000 0.000 0.333 155 Y C 0.558 176.397 175.900 -0.102 0.000 1.106 155 Y CA -2.915 55.094 58.100 -0.151 0.000 1.157 155 Y CB 0.452 38.858 38.460 -0.090 0.000 1.277 155 Y HN 0.220 nan 8.280 nan 0.000 0.490 156 H N 1.300 120.554 119.070 0.307 0.000 2.581 156 H HA 0.158 4.714 4.556 -0.000 0.000 0.369 156 H C 1.082 176.442 175.328 0.054 0.000 1.351 156 H CA -0.470 55.681 56.048 0.171 0.000 1.434 156 H CB 0.692 30.578 29.762 0.206 0.000 1.558 156 H HN 0.699 nan 8.280 nan 0.000 0.608 157 M N 0.753 120.430 119.600 0.129 0.000 2.460 157 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 157 M C 2.028 177.977 176.300 -0.586 0.000 1.071 157 M CA 0.863 56.114 55.300 -0.083 0.000 1.096 157 M CB -1.236 31.417 32.600 0.089 0.000 1.408 157 M HN 0.761 nan 8.290 nan 0.000 0.463 158 G N -0.489 107.843 108.800 -0.780 0.000 2.572 158 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 158 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 158 G C 1.489 175.743 174.900 -1.076 0.000 1.133 158 G CA 0.903 45.033 45.100 -1.617 0.000 0.791 158 G HN 0.404 nan 8.290 nan 0.000 0.538 159 T N 1.064 115.216 114.554 -0.671 0.000 2.851 159 T HA -0.120 4.230 4.350 -0.000 0.000 0.262 159 T C 2.857 177.220 174.700 -0.560 0.000 1.043 159 T CA 1.880 63.637 62.100 -0.572 0.000 1.140 159 T CB -0.593 67.758 68.868 -0.862 0.000 0.872 159 T HN 0.523 nan 8.240 nan 0.000 0.446 160 T N 1.737 116.013 114.554 -0.464 0.000 2.665 160 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 160 T C 2.268 176.746 174.700 -0.369 0.000 1.035 160 T CA 1.407 63.322 62.100 -0.307 0.000 1.151 160 T CB -0.771 68.001 68.868 -0.161 0.000 0.862 160 T HN 0.326 nan 8.240 nan 0.000 0.438 161 A N 1.692 124.146 122.820 -0.610 0.000 1.940 161 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 161 A C 2.471 179.875 177.584 -0.300 0.000 1.176 161 A CA 1.629 53.328 52.037 -0.564 0.000 0.631 161 A CB -0.588 17.797 19.000 -1.026 0.000 0.814 161 A HN 0.556 nan 8.150 nan 0.000 0.446 162 E N 0.333 120.359 120.200 -0.289 0.000 2.072 162 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 162 E C 1.679 178.202 176.600 -0.128 0.000 0.985 162 E CA 1.022 57.329 56.400 -0.155 0.000 0.801 162 E CB -0.414 29.205 29.700 -0.134 0.000 0.750 162 E HN 0.583 nan 8.360 nan 0.000 0.452 163 N N 0.551 119.145 118.700 -0.176 0.000 2.149 163 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 163 N C 1.947 177.434 175.510 -0.039 0.000 1.019 163 N CA 0.858 53.834 53.050 -0.123 0.000 0.857 163 N CB -0.354 38.044 38.487 -0.149 0.000 0.997 163 N HN 0.025 nan 8.380 nan 0.000 0.426 164 V N 0.933 120.831 119.914 -0.027 0.000 2.488 164 V HA -0.013 4.107 4.120 -0.000 0.000 0.246 164 V C 2.334 178.529 176.094 0.169 0.000 1.046 164 V CA 1.328 63.696 62.300 0.114 0.000 1.053 164 V CB -0.869 30.965 31.823 0.018 0.000 0.679 164 V HN 0.256 nan 8.190 nan 0.000 0.458 165 A N 0.045 122.889 122.820 0.041 0.000 1.940 165 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 165 A C 2.284 179.911 177.584 0.071 0.000 1.176 165 A CA 1.960 54.028 52.037 0.051 0.000 0.631 165 A CB -0.354 18.652 19.000 0.009 0.000 0.814 165 A HN 0.544 nan 8.150 nan 0.000 0.446 166 K N -1.068 119.353 120.400 0.036 0.000 2.243 166 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 166 K C 2.247 178.849 176.600 0.003 0.000 1.051 166 K CA 0.860 57.154 56.287 0.012 0.000 0.970 166 K CB -0.040 32.448 32.500 -0.020 0.000 0.755 166 K HN 0.558 nan 8.250 nan 0.000 0.465 167 Q N -0.686 119.124 119.800 0.016 0.000 2.062 167 Q HA -0.104 4.236 4.340 -0.000 0.000 0.196 167 Q C 1.247 177.148 176.000 -0.165 0.000 0.967 167 Q CA 1.229 56.978 55.803 -0.090 0.000 0.832 167 Q CB 0.115 28.782 28.738 -0.118 0.000 0.899 167 Q HN 0.394 nan 8.270 nan 0.000 0.442 168 W N 0.887 122.161 121.300 -0.045 0.000 3.256 168 W HA 0.101 4.761 4.660 -0.000 0.000 0.269 168 W C -0.080 176.423 176.519 -0.027 0.000 1.310 168 W CA -0.010 57.313 57.345 -0.036 0.000 1.673 168 W CB 0.288 29.724 29.460 -0.040 0.000 1.115 168 W HN 0.160 nan 8.180 nan 0.000 0.686 169 Q N 0.109 119.992 119.800 0.139 0.000 2.459 169 Q HA -0.204 4.136 4.340 -0.000 0.000 0.322 169 Q C -0.770 175.286 176.000 0.094 0.000 1.427 169 Q CA 0.257 56.107 55.803 0.079 0.000 0.861 169 Q CB -2.205 26.557 28.738 0.039 0.000 1.137 169 Q HN 0.295 nan 8.270 nan 0.000 0.394 170 L N 1.111 122.393 121.223 0.098 0.000 2.264 170 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 170 L C 0.933 177.836 176.870 0.054 0.000 1.044 170 L CA -0.487 54.398 54.840 0.075 0.000 0.807 170 L CB 1.291 43.383 42.059 0.055 0.000 1.192 170 L HN 0.272 nan 8.230 nan 0.000 0.425 171 S N 1.754 117.486 115.700 0.053 0.000 2.584 171 S HA 0.134 4.603 4.470 -0.000 0.000 0.270 171 S C 0.947 175.577 174.600 0.050 0.000 1.346 171 S CA -0.625 57.604 58.200 0.047 0.000 1.018 171 S CB 1.345 64.573 63.200 0.046 0.000 0.899 171 S HN 0.696 nan 8.310 nan 0.000 0.542 172 R N 0.894 121.422 120.500 0.047 0.000 2.115 172 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 172 R C 1.090 177.423 176.300 0.056 0.000 1.111 172 R CA 1.836 57.968 56.100 0.052 0.000 0.976 172 R CB -0.940 29.388 30.300 0.046 0.000 0.870 172 R HN 0.765 nan 8.270 nan 0.000 0.445 173 D N 0.463 120.894 120.400 0.051 0.000 2.097 173 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 173 D C 1.568 177.909 176.300 0.069 0.000 0.989 173 D CA 1.558 55.590 54.000 0.053 0.000 0.827 173 D CB -0.341 40.486 40.800 0.045 0.000 0.966 173 D HN 0.510 nan 8.370 nan 0.000 0.456 174 E N 0.544 120.787 120.200 0.072 0.000 2.085 174 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 174 E C 1.916 178.593 176.600 0.129 0.000 0.994 174 E CA 1.060 57.516 56.400 0.093 0.000 0.801 174 E CB 0.083 29.831 29.700 0.081 0.000 0.743 174 E HN 0.305 nan 8.360 nan 0.000 0.453 175 Q N -0.011 119.851 119.800 0.102 0.000 2.172 175 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 175 Q C 1.638 177.734 176.000 0.160 0.000 0.964 175 Q CA 1.445 57.316 55.803 0.114 0.000 0.855 175 Q CB 0.148 28.925 28.738 0.065 0.000 0.918 175 Q HN 0.282 nan 8.270 nan 0.000 0.444 176 D N 0.420 120.891 120.400 0.117 0.000 2.183 176 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 176 D C 1.708 178.069 176.300 0.102 0.000 0.969 176 D CA 1.119 55.180 54.000 0.100 0.000 0.842 176 D CB -0.184 40.657 40.800 0.068 0.000 0.957 176 D HN 0.248 nan 8.370 nan 0.000 0.484 177 A N 0.231 123.115 122.820 0.107 0.000 1.902 177 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 177 A C 2.057 179.705 177.584 0.106 0.000 1.181 177 A CA 0.945 53.035 52.037 0.090 0.000 0.623 177 A CB -0.958 18.094 19.000 0.087 0.000 0.818 177 A HN 0.252 nan 8.150 nan 0.000 0.443 178 F N 0.636 120.604 119.950 0.029 0.000 2.146 178 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 178 F C 2.500 178.317 175.800 0.028 0.000 1.096 178 F CA 1.086 59.104 58.000 0.030 0.000 1.275 178 F CB -0.264 38.756 39.000 0.033 0.000 1.008 178 F HN 0.243 nan 8.300 nan 0.000 0.480 179 A N -0.523 122.460 122.820 0.272 0.000 1.897 179 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 179 A C 2.254 179.876 177.584 0.063 0.000 1.181 179 A CA 1.675 53.825 52.037 0.188 0.000 0.620 179 A CB -1.241 17.850 19.000 0.152 0.000 0.821 179 A HN 0.216 nan 8.150 nan 0.000 0.443 180 V N 0.051 119.989 119.914 0.040 0.000 2.358 180 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 180 V C 3.060 179.137 176.094 -0.027 0.000 1.047 180 V CA 1.831 64.135 62.300 0.008 0.000 1.035 180 V CB -1.291 30.539 31.823 0.012 0.000 0.658 180 V HN 0.592 nan 8.190 nan 0.000 0.452 181 A N -0.505 122.276 122.820 -0.064 0.000 1.948 181 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 181 A C 2.567 180.063 177.584 -0.148 0.000 1.177 181 A CA 2.443 54.407 52.037 -0.122 0.000 0.636 181 A CB -0.772 18.111 19.000 -0.195 0.000 0.815 181 A HN 0.501 nan 8.150 nan 0.000 0.449 182 S N -1.275 114.321 115.700 -0.174 0.000 2.355 182 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 182 S C 2.201 176.789 174.600 -0.021 0.000 1.031 182 S CA 1.437 59.566 58.200 -0.119 0.000 0.993 182 S CB -0.370 62.792 63.200 -0.063 0.000 0.859 182 S HN 0.590 nan 8.310 nan 0.000 0.453 183 Q N 1.334 121.133 119.800 -0.002 0.000 2.084 183 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 183 Q C 2.059 178.074 176.000 0.025 0.000 0.978 183 Q CA 1.427 57.243 55.803 0.021 0.000 0.844 183 Q CB -0.872 27.872 28.738 0.011 0.000 0.898 183 Q HN 0.700 nan 8.270 nan 0.000 0.426 184 N N 0.589 119.288 118.700 -0.001 0.000 2.043 184 N HA -0.155 4.584 4.740 -0.000 0.000 0.193 184 N C 1.785 177.291 175.510 -0.007 0.000 1.037 184 N CA 0.936 53.982 53.050 -0.007 0.000 0.851 184 N CB -0.041 38.432 38.487 -0.023 0.000 1.027 184 N HN 0.207 nan 8.380 nan 0.000 0.422 185 K N 0.862 121.253 120.400 -0.016 0.000 2.074 185 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 185 K C 2.185 178.805 176.600 0.033 0.000 1.048 185 K CA 1.330 57.609 56.287 -0.013 0.000 0.926 185 K CB -0.167 32.316 32.500 -0.029 0.000 0.713 185 K HN 0.180 nan 8.250 nan 0.000 0.444 186 A N 1.363 124.237 122.820 0.090 0.000 1.898 186 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 186 A C 2.075 179.783 177.584 0.206 0.000 1.181 186 A CA 1.485 53.651 52.037 0.214 0.000 0.620 186 A CB -0.365 18.747 19.000 0.188 0.000 0.819 186 A HN 0.376 nan 8.150 nan 0.000 0.442 187 E N -0.102 120.162 120.200 0.106 0.000 2.107 187 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 187 E C 2.184 178.770 176.600 -0.024 0.000 0.982 187 E CA 0.845 57.265 56.400 0.032 0.000 0.809 187 E CB -0.213 29.479 29.700 -0.013 0.000 0.756 187 E HN 0.512 nan 8.360 nan 0.000 0.459 188 A N 1.676 124.482 122.820 -0.024 0.000 1.851 188 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 188 A C 2.479 180.016 177.584 -0.078 0.000 1.195 188 A CA 2.272 54.277 52.037 -0.053 0.000 0.622 188 A CB -1.107 17.863 19.000 -0.050 0.000 0.831 188 A HN 0.408 nan 8.150 nan 0.000 0.444 189 A N -0.903 121.856 122.820 -0.102 0.000 1.917 189 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 189 A C 2.242 179.654 177.584 -0.287 0.000 1.182 189 A CA 2.209 54.084 52.037 -0.270 0.000 0.633 189 A CB -0.705 18.027 19.000 -0.447 0.000 0.819 189 A HN 0.734 nan 8.150 nan 0.000 0.448 190 Q N -0.270 119.516 119.800 -0.023 0.000 1.993 190 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 190 Q C 2.005 178.028 176.000 0.038 0.000 0.984 190 Q CA 2.002 57.908 55.803 0.173 0.000 0.837 190 Q CB -0.181 28.731 28.738 0.290 0.000 0.902 190 Q HN 0.664 nan 8.270 nan 0.000 0.423 191 K N 0.121 120.508 120.400 -0.022 0.000 2.147 191 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 191 K C 1.474 178.045 176.600 -0.049 0.000 1.049 191 K CA 1.322 57.580 56.287 -0.048 0.000 0.936 191 K CB 0.020 32.468 32.500 -0.086 0.000 0.722 191 K HN 0.285 nan 8.250 nan 0.000 0.446 192 D N -0.370 119.988 120.400 -0.071 0.000 2.348 192 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 192 D C 0.902 177.156 176.300 -0.076 0.000 0.970 192 D CA 1.013 54.967 54.000 -0.077 0.000 0.889 192 D CB 0.194 40.935 40.800 -0.099 0.000 0.912 192 D HN 0.417 nan 8.370 nan 0.000 0.524 193 G N 0.531 109.287 108.800 -0.073 0.000 2.142 193 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.225 193 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.225 193 G C 1.027 175.876 174.900 -0.084 0.000 1.015 193 G CA -0.053 45.019 45.100 -0.047 0.000 0.716 193 G HN 0.329 nan 8.290 nan 0.000 0.508 194 R N -1.117 119.258 120.500 -0.208 0.000 2.300 194 R HA 0.283 4.623 4.340 -0.000 0.000 0.199 194 R C 1.221 177.328 176.300 -0.322 0.000 0.920 194 R CA 0.338 56.270 56.100 -0.280 0.000 1.046 194 R CB -0.042 30.027 30.300 -0.385 0.000 0.984 194 R HN 0.394 nan 8.270 nan 0.000 0.493 195 F N 0.482 120.425 119.950 -0.011 0.000 2.727 195 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 195 F C 2.079 177.841 175.800 -0.062 0.000 1.097 195 F CA 0.022 58.001 58.000 -0.036 0.000 1.330 195 F CB 0.011 38.999 39.000 -0.020 0.000 1.084 195 F HN -0.151 nan 8.300 nan 0.000 0.578 196 K N 0.761 121.215 120.400 0.089 0.000 2.002 196 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 196 K C 1.621 178.218 176.600 -0.005 0.000 1.048 196 K CA 1.978 58.293 56.287 0.047 0.000 0.930 196 K CB -0.110 32.412 32.500 0.036 0.000 0.714 196 K HN 0.013 nan 8.250 nan 0.000 0.438 197 D N 0.794 121.187 120.400 -0.012 0.000 2.087 197 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 197 D C 1.921 177.981 176.300 -0.399 0.000 0.993 197 D CA 1.888 55.867 54.000 -0.035 0.000 0.828 197 D CB -0.289 40.644 40.800 0.221 0.000 0.968 197 D HN 0.577 nan 8.370 nan 0.000 0.448 198 E N 0.755 120.523 120.200 -0.721 0.000 2.077 198 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 198 E C 1.024 177.384 176.600 -0.399 0.000 0.989 198 E CA 0.425 56.216 56.400 -1.014 0.000 0.800 198 E CB -0.229 29.045 29.700 -0.710 0.000 0.746 198 E HN 0.250 nan 8.360 nan 0.000 0.452 199 I N 2.525 122.986 120.570 -0.181 0.000 2.618 199 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 199 I C -0.020 176.066 176.117 -0.051 0.000 1.146 199 I CA -0.167 61.090 61.300 -0.073 0.000 1.425 199 I CB 1.285 39.285 38.000 -0.000 0.000 1.383 199 I HN 0.035 nan 8.210 nan 0.000 0.562 200 V N 9.354 129.258 119.914 -0.018 0.000 2.398 200 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 200 V C -2.158 173.977 176.094 0.067 0.000 1.026 200 V CA -2.018 60.294 62.300 0.020 0.000 0.868 200 V CB 1.770 33.608 31.823 0.024 0.000 0.982 200 V HN 0.533 nan 8.190 nan 0.000 0.443 201 P HA 0.195 nan 4.420 nan 0.000 0.269 201 P C -1.405 175.996 177.300 0.168 0.000 1.209 201 P CA 0.206 63.371 63.100 0.110 0.000 0.776 201 P CB 0.238 31.975 31.700 0.062 0.000 0.876 202 F N 3.070 123.057 119.950 0.060 0.000 2.493 202 F HA 0.447 4.974 4.527 -0.000 0.000 0.329 202 F C -0.744 175.098 175.800 0.070 0.000 1.126 202 F CA -1.035 56.986 58.000 0.036 0.000 0.937 202 F CB 0.935 39.925 39.000 -0.016 0.000 1.146 202 F HN 0.080 nan 8.300 nan 0.000 0.442 203 I N 7.407 127.568 120.570 -0.682 0.000 2.312 203 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 203 I C -0.459 175.256 176.117 -0.670 0.000 1.031 203 I CA -0.536 60.476 61.300 -0.480 0.000 1.293 203 I CB 0.997 38.778 38.000 -0.364 0.000 1.403 203 I HN 0.250 nan 8.210 nan 0.000 0.484 204 V N 7.719 127.534 119.914 -0.166 0.000 2.368 204 V HA 0.179 4.299 4.120 -0.000 0.000 0.266 204 V C 0.748 176.824 176.094 -0.031 0.000 1.045 204 V CA -0.879 61.435 62.300 0.024 0.000 0.899 204 V CB 0.585 32.554 31.823 0.243 0.000 1.006 204 V HN 0.558 nan 8.190 nan 0.000 0.470 205 K N 3.559 123.927 120.400 -0.053 0.000 2.350 205 K HA 0.574 4.894 4.320 -0.000 0.000 0.279 205 K C 0.360 176.957 176.600 -0.005 0.000 1.027 205 K CA 0.099 56.360 56.287 -0.042 0.000 0.969 205 K CB 1.648 34.119 32.500 -0.047 0.000 0.954 205 K HN 0.913 nan 8.250 nan 0.000 0.474 206 G N 1.253 110.048 108.800 -0.008 0.000 2.718 206 G HA2 0.166 4.126 3.960 -0.000 0.000 0.295 206 G HA3 0.166 4.126 3.960 -0.000 0.000 0.295 206 G C 0.524 175.422 174.900 -0.004 0.000 1.421 206 G CA -0.730 44.370 45.100 0.000 0.000 0.902 206 G HN 0.535 nan 8.290 nan 0.000 0.501 207 R N 0.416 120.915 120.500 -0.001 0.000 2.237 207 R HA 0.032 4.371 4.340 -0.000 0.000 0.219 207 R C 0.801 177.099 176.300 -0.004 0.000 1.080 207 R CA 0.713 56.812 56.100 -0.003 0.000 0.995 207 R CB -0.009 30.291 30.300 -0.001 0.000 0.875 207 R HN 0.382 nan 8.270 nan 0.000 0.462 208 K N 0.580 120.979 120.400 -0.003 0.000 2.323 208 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 208 K C 0.594 177.191 176.600 -0.005 0.000 1.043 208 K CA 0.910 57.195 56.287 -0.004 0.000 0.997 208 K CB 0.811 33.309 32.500 -0.003 0.000 0.807 208 K HN 0.414 nan 8.250 nan 0.000 0.497 209 G N 1.385 110.181 108.800 -0.006 0.000 2.352 209 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.303 209 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.303 209 G C -1.836 173.058 174.900 -0.011 0.000 1.593 209 G CA -0.931 44.164 45.100 -0.009 0.000 0.963 209 G HN -0.135 nan 8.290 nan 0.000 0.685 210 D N -0.254 120.135 120.400 -0.018 0.000 2.362 210 D HA 0.565 5.205 4.640 -0.000 0.000 0.242 210 D C 0.460 176.751 176.300 -0.016 0.000 1.132 210 D CA 0.503 54.487 54.000 -0.027 0.000 0.907 210 D CB 1.510 42.283 40.800 -0.046 0.000 1.195 210 D HN 0.391 nan 8.370 nan 0.000 0.429 211 I N 0.263 120.827 120.570 -0.010 0.000 2.689 211 I HA 0.168 4.338 4.170 -0.000 0.000 0.299 211 I C -0.178 175.946 176.117 0.012 0.000 1.059 211 I CA -0.551 60.753 61.300 0.007 0.000 1.055 211 I CB 2.326 40.340 38.000 0.024 0.000 1.243 211 I HN 0.033 nan 8.210 nan 0.000 0.425 212 T N 4.734 119.299 114.554 0.019 0.000 2.788 212 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 212 T C -0.346 174.400 174.700 0.076 0.000 1.009 212 T CA -0.392 61.729 62.100 0.034 0.000 0.949 212 T CB 1.125 70.001 68.868 0.013 0.000 0.946 212 T HN 0.137 nan 8.240 nan 0.000 0.453 213 V N 5.016 125.027 119.914 0.161 0.000 2.385 213 V HA 0.344 4.464 4.120 -0.000 0.000 0.269 213 V C 0.269 176.468 176.094 0.174 0.000 1.043 213 V CA -0.462 61.939 62.300 0.167 0.000 0.906 213 V CB 0.979 32.967 31.823 0.274 0.000 0.995 213 V HN 1.009 nan 8.190 nan 0.000 0.467 214 D N 3.068 123.527 120.400 0.098 0.000 2.672 214 D HA 0.365 5.005 4.640 -0.000 0.000 0.287 214 D C -0.212 176.124 176.300 0.061 0.000 1.559 214 D CA 0.049 54.100 54.000 0.086 0.000 0.796 214 D CB 0.780 41.622 40.800 0.070 0.000 1.181 214 D HN 0.530 nan 8.370 nan 0.000 0.458 215 A N 0.123 122.967 122.820 0.040 0.000 2.449 215 A HA 0.509 4.829 4.320 -0.000 0.000 0.302 215 A C -1.020 176.555 177.584 -0.014 0.000 1.048 215 A CA -0.759 51.296 52.037 0.031 0.000 0.708 215 A CB 1.478 20.507 19.000 0.049 0.000 1.274 215 A HN -0.019 nan 8.150 nan 0.000 0.410 216 D N 1.971 122.347 120.400 -0.041 0.000 2.371 216 D HA 0.147 4.787 4.640 -0.000 0.000 0.256 216 D C 0.906 177.188 176.300 -0.031 0.000 1.193 216 D CA 0.442 54.395 54.000 -0.078 0.000 0.881 216 D CB 1.169 41.858 40.800 -0.186 0.000 1.143 216 D HN 0.762 nan 8.370 nan 0.000 0.473 217 E N 1.588 121.763 120.200 -0.041 0.000 2.476 217 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 217 E C 1.185 177.784 176.600 -0.001 0.000 1.021 217 E CA -0.128 56.246 56.400 -0.043 0.000 0.907 217 E CB -0.059 29.587 29.700 -0.089 0.000 0.974 217 E HN 0.431 nan 8.360 nan 0.000 0.489 218 Y N 1.875 122.121 120.300 -0.090 0.000 2.519 218 Y HA 0.230 4.779 4.550 -0.000 0.000 0.287 218 Y C 0.452 176.318 175.900 -0.057 0.000 1.128 218 Y CA -0.285 57.775 58.100 -0.066 0.000 1.282 218 Y CB 0.255 38.687 38.460 -0.046 0.000 1.027 218 Y HN -0.086 nan 8.280 nan 0.000 0.551 219 I N 2.734 123.275 120.570 -0.048 0.000 2.598 219 I HA -0.017 4.152 4.170 -0.000 0.000 0.284 219 I C 0.174 176.208 176.117 -0.138 0.000 1.140 219 I CA 0.483 61.753 61.300 -0.051 0.000 1.420 219 I CB 0.375 38.433 38.000 0.097 0.000 1.387 219 I HN -0.014 nan 8.210 nan 0.000 0.553 220 R N 5.746 126.173 120.500 -0.123 0.000 2.254 220 R HA 0.333 4.673 4.340 -0.000 0.000 0.318 220 R C -0.613 175.726 176.300 0.065 0.000 1.031 220 R CA -0.594 55.432 56.100 -0.123 0.000 0.905 220 R CB 0.544 30.766 30.300 -0.129 0.000 1.050 220 R HN 0.597 nan 8.270 nan 0.000 0.456 221 H N 0.938 119.981 119.070 -0.044 0.000 2.652 221 H HA 0.202 4.758 4.556 -0.000 0.000 0.298 221 H C 0.868 176.182 175.328 -0.024 0.000 1.076 221 H CA -0.070 55.963 56.048 -0.025 0.000 1.360 221 H CB 1.280 31.032 29.762 -0.018 0.000 1.421 221 H HN 0.995 nan 8.280 nan 0.000 0.464 222 G N 2.459 111.316 108.800 0.095 0.000 2.255 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 222 G C 0.227 175.142 174.900 0.024 0.000 1.083 222 G CA -0.249 44.876 45.100 0.042 0.000 0.826 222 G HN 0.864 nan 8.290 nan 0.000 0.493 223 A N 0.939 123.771 122.820 0.021 0.000 2.476 223 A HA 0.635 4.955 4.320 -0.000 0.000 0.275 223 A C 1.091 178.677 177.584 0.005 0.000 1.133 223 A CA 1.106 53.147 52.037 0.006 0.000 0.797 223 A CB -0.059 18.942 19.000 0.002 0.000 1.081 223 A HN 1.758 nan 8.150 nan 0.000 0.510 224 T N 0.889 115.445 114.554 0.003 0.000 2.928 224 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 224 T C 1.006 175.711 174.700 0.008 0.000 1.008 224 T CA -0.599 61.504 62.100 0.005 0.000 1.057 224 T CB 1.111 69.981 68.868 0.004 0.000 1.018 224 T HN 0.450 nan 8.240 nan 0.000 0.493 225 L N 0.798 122.028 121.223 0.012 0.000 2.131 225 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 225 L C 2.033 178.912 176.870 0.016 0.000 1.092 225 L CA 1.871 56.721 54.840 0.018 0.000 0.759 225 L CB -0.748 41.323 42.059 0.020 0.000 0.903 225 L HN 0.725 nan 8.230 nan 0.000 0.435 226 D N -0.619 119.787 120.400 0.011 0.000 2.106 226 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 226 D C 2.340 178.645 176.300 0.007 0.000 0.997 226 D CA 1.899 55.905 54.000 0.009 0.000 0.834 226 D CB -0.173 40.631 40.800 0.006 0.000 0.956 226 D HN 0.573 nan 8.370 nan 0.000 0.448 227 S N 0.117 115.820 115.700 0.004 0.000 2.383 227 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 227 S C 2.006 176.608 174.600 0.003 0.000 1.030 227 S CA 0.904 59.103 58.200 -0.001 0.000 1.002 227 S CB -0.208 62.988 63.200 -0.007 0.000 0.829 227 S HN 0.098 nan 8.310 nan 0.000 0.467 228 M N 2.321 121.928 119.600 0.011 0.000 2.064 228 M HA 0.168 4.648 4.480 -0.000 0.000 0.260 228 M C 2.713 179.027 176.300 0.023 0.000 1.073 228 M CA 1.742 57.055 55.300 0.021 0.000 1.124 228 M CB -2.028 30.592 32.600 0.033 0.000 1.326 228 M HN 0.513 nan 8.290 nan 0.000 0.410 229 A N -0.176 122.658 122.820 0.022 0.000 2.172 229 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 229 A C 2.120 179.714 177.584 0.016 0.000 1.154 229 A CA 1.224 53.274 52.037 0.022 0.000 0.701 229 A CB -0.622 18.390 19.000 0.021 0.000 0.789 229 A HN 0.511 nan 8.150 nan 0.000 0.465 230 K N -0.684 119.723 120.400 0.011 0.000 2.459 230 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 230 K C -0.327 176.276 176.600 0.005 0.000 1.030 230 K CA -0.064 56.227 56.287 0.007 0.000 1.026 230 K CB -0.148 32.354 32.500 0.003 0.000 0.809 230 K HN 0.439 nan 8.250 nan 0.000 0.504 231 L N 1.380 122.608 121.223 0.008 0.000 2.395 231 L HA 0.198 4.537 4.340 -0.000 0.000 0.269 231 L C 0.370 177.243 176.870 0.005 0.000 1.133 231 L CA -0.447 54.396 54.840 0.005 0.000 0.812 231 L CB 0.750 42.815 42.059 0.010 0.000 1.125 231 L HN -0.056 nan 8.230 nan 0.000 0.452 232 R N 2.104 122.601 120.500 -0.005 0.000 2.500 232 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 232 R C -2.282 174.011 176.300 -0.012 0.000 1.051 232 R CA -1.668 54.427 56.100 -0.007 0.000 1.088 232 R CB 0.337 30.628 30.300 -0.016 0.000 1.063 232 R HN 0.335 nan 8.270 nan 0.000 0.511 233 P HA 0.002 nan 4.420 nan 0.000 0.268 233 P C -0.527 176.730 177.300 -0.071 0.000 1.204 233 P CA 0.231 63.334 63.100 0.005 0.000 0.768 233 P CB 1.020 32.739 31.700 0.032 0.000 0.842 234 A N 1.735 124.452 122.820 -0.171 0.000 2.095 234 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 234 A C 0.976 178.137 177.584 -0.705 0.000 1.162 234 A CA 0.827 52.547 52.037 -0.528 0.000 0.753 234 A CB -0.655 17.832 19.000 -0.854 0.000 0.840 234 A HN 0.509 nan 8.150 nan 0.000 0.468 235 F N -0.991 118.994 119.950 0.057 0.000 2.784 235 F HA 0.335 4.862 4.527 0.000 0.000 0.323 235 F C 0.140 175.940 175.800 0.000 0.000 1.085 235 F CA -0.469 57.557 58.000 0.044 0.000 1.196 235 F CB 0.916 39.938 39.000 0.037 0.000 1.053 235 F HN 0.048 nan 8.300 nan 0.000 0.578 236 D N -0.271 120.204 120.400 0.125 0.000 2.937 236 D HA 0.169 4.809 4.640 -0.000 0.000 0.215 236 D C 0.228 176.550 176.300 0.036 0.000 1.274 236 D CA -0.147 53.890 54.000 0.063 0.000 0.869 236 D CB 1.959 42.787 40.800 0.046 0.000 1.675 236 D HN -0.221 nan 8.370 nan 0.000 0.538 237 K N 0.885 121.298 120.400 0.021 0.000 2.280 237 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 237 K C 1.075 177.683 176.600 0.015 0.000 1.047 237 K CA 1.237 57.532 56.287 0.013 0.000 0.942 237 K CB 0.134 32.640 32.500 0.010 0.000 0.739 237 K HN 0.473 nan 8.250 nan 0.000 0.457 238 E N -0.751 119.459 120.200 0.017 0.000 2.558 238 E HA 0.194 4.544 4.350 -0.000 0.000 0.205 238 E C 0.643 177.256 176.600 0.022 0.000 1.006 238 E CA -0.325 56.085 56.400 0.016 0.000 0.961 238 E CB 0.689 30.395 29.700 0.010 0.000 1.044 238 E HN 0.131 nan 8.360 nan 0.000 0.465 239 G N 1.138 109.958 108.800 0.034 0.000 2.588 239 G HA2 0.209 4.168 3.960 -0.000 0.000 0.281 239 G HA3 0.209 4.168 3.960 -0.000 0.000 0.281 239 G C 0.705 175.638 174.900 0.055 0.000 1.236 239 G CA 0.160 45.288 45.100 0.047 0.000 0.969 239 G HN 0.141 nan 8.290 nan 0.000 0.504 240 T N -3.292 111.302 114.554 0.067 0.000 3.040 240 T HA 0.300 4.650 4.350 -0.000 0.000 0.266 240 T C 0.293 175.057 174.700 0.107 0.000 1.005 240 T CA -0.167 61.976 62.100 0.072 0.000 0.906 240 T CB 0.108 69.009 68.868 0.056 0.000 1.082 240 T HN 0.224 nan 8.240 nan 0.000 0.531 241 V N 3.238 123.250 119.914 0.162 0.000 2.567 241 V HA 0.709 4.829 4.120 -0.000 0.000 0.289 241 V C 0.652 176.907 176.094 0.269 0.000 1.049 241 V CA -0.161 62.297 62.300 0.263 0.000 0.969 241 V CB 1.277 33.322 31.823 0.370 0.000 0.995 241 V HN 0.765 nan 8.190 nan 0.000 0.471 242 T N 0.906 115.602 114.554 0.236 0.000 2.812 242 T HA 0.658 5.008 4.350 -0.000 0.000 0.294 242 T C 0.886 175.663 174.700 0.129 0.000 1.159 242 T CA 0.002 62.179 62.100 0.129 0.000 1.008 242 T CB 1.833 70.745 68.868 0.073 0.000 1.289 242 T HN 0.679 nan 8.240 nan 0.000 0.514 243 A N 0.260 123.110 122.820 0.050 0.000 1.972 243 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 243 A C 2.243 179.854 177.584 0.045 0.000 1.169 243 A CA 2.037 54.100 52.037 0.043 0.000 0.635 243 A CB -1.536 17.470 19.000 0.011 0.000 0.810 243 A HN 1.194 nan 8.150 nan 0.000 0.446 244 G N 0.419 109.243 108.800 0.039 0.000 2.430 244 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 244 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 244 G C 0.893 175.825 174.900 0.054 0.000 1.146 244 G CA 0.852 45.971 45.100 0.031 0.000 0.793 244 G HN 0.795 nan 8.290 nan 0.000 0.537 245 N N -0.023 118.721 118.700 0.073 0.000 2.376 245 N HA 0.552 5.292 4.740 -0.000 0.000 0.249 245 N C -0.078 175.458 175.510 0.044 0.000 1.140 245 N CA 0.207 53.310 53.050 0.089 0.000 0.870 245 N CB 0.832 39.383 38.487 0.107 0.000 1.124 245 N HN 0.295 nan 8.380 nan 0.000 0.505 246 A N -1.099 121.702 122.820 -0.031 0.000 2.556 246 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 246 A C -0.271 177.189 177.584 -0.207 0.000 1.091 246 A CA -0.784 51.074 52.037 -0.298 0.000 0.704 246 A CB 1.267 20.043 19.000 -0.374 0.000 1.300 246 A HN 0.171 nan 8.150 nan 0.000 0.406 247 S N -0.597 114.890 115.700 -0.355 0.000 2.626 247 S HA 0.593 5.063 4.470 -0.000 0.000 0.257 247 S C 0.725 175.259 174.600 -0.110 0.000 1.288 247 S CA 0.368 58.480 58.200 -0.147 0.000 0.980 247 S CB 0.536 63.612 63.200 -0.207 0.000 0.975 247 S HN 1.569 nan 8.310 nan 0.000 0.577 248 G N -0.091 108.598 108.800 -0.185 0.000 2.705 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.299 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.299 248 G C -1.268 173.415 174.900 -0.363 0.000 1.315 248 G CA -0.917 43.959 45.100 -0.373 0.000 1.045 248 G HN 0.718 nan 8.290 nan 0.000 0.517 249 L N 0.387 121.381 121.223 -0.382 0.000 2.307 249 L HA 0.485 4.825 4.340 -0.000 0.000 0.282 249 L C -0.427 176.297 176.870 -0.243 0.000 1.051 249 L CA -0.616 54.003 54.840 -0.368 0.000 0.804 249 L CB 1.393 42.994 42.059 -0.762 0.000 1.197 249 L HN 0.495 nan 8.230 nan 0.000 0.431 250 N N 0.613 119.235 118.700 -0.130 0.000 2.591 250 N HA 0.434 5.173 4.740 -0.000 0.000 0.263 250 N C -1.932 173.582 175.510 0.006 0.000 1.308 250 N CA -0.905 52.099 53.050 -0.076 0.000 0.837 250 N CB 1.909 40.279 38.487 -0.194 0.000 1.548 250 N HN 0.422 nan 8.380 nan 0.000 0.493 251 D N -0.131 120.305 120.400 0.061 0.000 2.252 251 D HA 0.781 5.420 4.640 -0.000 0.000 0.245 251 D C 0.097 176.457 176.300 0.100 0.000 1.009 251 D CA -0.319 53.735 54.000 0.090 0.000 0.870 251 D CB 1.908 42.825 40.800 0.196 0.000 1.251 251 D HN 0.658 nan 8.370 nan 0.000 0.460 252 G N -0.934 107.847 108.800 -0.032 0.000 2.313 252 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 252 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 252 G C -2.007 172.794 174.900 -0.165 0.000 1.356 252 G CA -0.211 44.836 45.100 -0.088 0.000 0.833 252 G HN 0.653 nan 8.290 nan 0.000 0.552 253 A N -1.285 121.432 122.820 -0.172 0.000 2.587 253 A HA 1.156 5.476 4.320 -0.000 0.000 0.293 253 A C -0.370 177.147 177.584 -0.111 0.000 1.087 253 A CA 0.266 52.210 52.037 -0.154 0.000 0.692 253 A CB 1.524 20.407 19.000 -0.195 0.000 1.291 253 A HN 2.655 nan 8.150 nan 0.000 0.407 254 A N -0.417 122.349 122.820 -0.090 0.000 2.594 254 A HA 1.009 5.329 4.320 -0.000 0.000 0.296 254 A C -0.608 176.944 177.584 -0.054 0.000 1.061 254 A CA 0.171 52.172 52.037 -0.061 0.000 0.689 254 A CB 0.941 19.913 19.000 -0.048 0.000 1.280 254 A HN 2.725 nan 8.150 nan 0.000 0.406 255 A N -0.063 122.738 122.820 -0.031 0.000 2.610 255 A HA 1.022 5.342 4.320 -0.000 0.000 0.291 255 A C -0.574 177.011 177.584 0.002 0.000 1.086 255 A CA 0.028 52.047 52.037 -0.031 0.000 0.677 255 A CB 0.966 19.940 19.000 -0.044 0.000 1.278 255 A HN 2.642 nan 8.150 nan 0.000 0.414 256 A N 0.588 123.403 122.820 -0.009 0.000 2.401 256 A HA 0.719 5.038 4.320 -0.000 0.000 0.310 256 A C -1.110 176.470 177.584 -0.006 0.000 1.075 256 A CA -0.502 51.541 52.037 0.011 0.000 0.746 256 A CB 1.315 20.321 19.000 0.010 0.000 1.277 256 A HN 1.533 nan 8.150 nan 0.000 0.425 257 L N 3.564 124.791 121.223 0.007 0.000 2.261 257 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 257 L C -1.076 175.792 176.870 -0.004 0.000 1.059 257 L CA -0.097 54.742 54.840 -0.001 0.000 0.816 257 L CB -0.096 41.969 42.059 0.010 0.000 1.191 257 L HN 0.657 nan 8.230 nan 0.000 0.431 258 L N 6.774 127.989 121.223 -0.014 0.000 2.334 258 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 258 L C 0.152 177.019 176.870 -0.006 0.000 1.036 258 L CA -0.547 54.285 54.840 -0.012 0.000 0.807 258 L CB 1.681 43.726 42.059 -0.024 0.000 1.231 258 L HN 0.719 nan 8.230 nan 0.000 0.438 259 M N 0.108 119.707 119.600 -0.001 0.000 2.833 259 M HA 0.461 4.940 4.480 -0.000 0.000 0.270 259 M C -0.598 175.705 176.300 0.006 0.000 1.209 259 M CA -0.777 54.525 55.300 0.003 0.000 0.826 259 M CB 2.070 34.673 32.600 0.004 0.000 1.657 259 M HN 0.517 nan 8.290 nan 0.000 0.492 260 S N -0.232 115.473 115.700 0.009 0.000 2.576 260 S HA 0.081 4.551 4.470 -0.000 0.000 0.272 260 S C 0.707 175.314 174.600 0.011 0.000 1.352 260 S CA 0.561 58.768 58.200 0.012 0.000 1.021 260 S CB 1.083 64.290 63.200 0.013 0.000 0.887 260 S HN 0.969 nan 8.310 nan 0.000 0.542 261 E N 1.737 121.945 120.200 0.014 0.000 2.085 261 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 261 E C 2.174 178.781 176.600 0.012 0.000 0.994 261 E CA 1.363 57.771 56.400 0.014 0.000 0.801 261 E CB -0.669 29.041 29.700 0.018 0.000 0.743 261 E HN 0.851 nan 8.360 nan 0.000 0.453 262 A N 0.876 123.703 122.820 0.012 0.000 1.883 262 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 262 A C 2.081 179.671 177.584 0.009 0.000 1.186 262 A CA 1.906 53.949 52.037 0.011 0.000 0.624 262 A CB -0.695 18.312 19.000 0.011 0.000 0.822 262 A HN 0.446 nan 8.150 nan 0.000 0.444 263 E N -0.245 119.961 120.200 0.009 0.000 2.110 263 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 263 E C 2.043 178.647 176.600 0.007 0.000 0.988 263 E CA 1.126 57.531 56.400 0.008 0.000 0.804 263 E CB -0.298 29.407 29.700 0.008 0.000 0.745 263 E HN 0.532 nan 8.360 nan 0.000 0.458 264 A N 0.026 122.849 122.820 0.006 0.000 1.972 264 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 264 A C 2.334 179.921 177.584 0.004 0.000 1.169 264 A CA 1.769 53.809 52.037 0.005 0.000 0.635 264 A CB -0.641 18.361 19.000 0.003 0.000 0.810 264 A HN 0.291 nan 8.150 nan 0.000 0.446 265 S N -1.125 114.579 115.700 0.005 0.000 2.414 265 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 265 S C 2.116 176.719 174.600 0.005 0.000 1.022 265 S CA 0.755 58.958 58.200 0.005 0.000 0.958 265 S CB -0.243 62.960 63.200 0.006 0.000 0.797 265 S HN 0.639 nan 8.310 nan 0.000 0.493 266 R N 0.670 121.174 120.500 0.006 0.000 2.092 266 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 266 R C 2.171 178.474 176.300 0.005 0.000 1.119 266 R CA 1.036 57.140 56.100 0.006 0.000 0.970 266 R CB -0.217 30.087 30.300 0.006 0.000 0.864 266 R HN 0.300 nan 8.270 nan 0.000 0.440 267 R N -0.006 120.497 120.500 0.005 0.000 2.307 267 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 267 R C 0.898 177.201 176.300 0.005 0.000 1.000 267 R CA 0.547 56.650 56.100 0.005 0.000 1.023 267 R CB 0.232 30.535 30.300 0.006 0.000 0.908 267 R HN 0.399 nan 8.270 nan 0.000 0.473 268 G N 1.853 110.655 108.800 0.004 0.000 2.225 268 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 268 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 268 G C 0.103 175.004 174.900 0.002 0.000 1.024 268 G CA 0.048 45.149 45.100 0.003 0.000 0.784 268 G HN 0.268 nan 8.290 nan 0.000 0.507 269 I N 0.171 120.741 120.570 0.001 0.000 2.395 269 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 269 I C 0.607 176.720 176.117 -0.006 0.000 1.023 269 I CA -0.624 60.676 61.300 -0.001 0.000 1.350 269 I CB 1.426 39.426 38.000 0.000 0.000 1.409 269 I HN -0.048 nan 8.210 nan 0.000 0.507 270 Q N 8.219 128.012 119.800 -0.012 0.000 2.423 270 Q HA 0.330 4.669 4.340 -0.000 0.000 0.235 270 Q C -2.321 173.660 176.000 -0.032 0.000 1.100 270 Q CA -1.834 53.958 55.803 -0.019 0.000 0.908 270 Q CB 0.570 29.295 28.738 -0.022 0.000 1.312 270 Q HN 0.306 nan 8.270 nan 0.000 0.497 271 P HA 0.112 nan 4.420 nan 0.000 0.274 271 P C 0.665 177.928 177.300 -0.061 0.000 1.237 271 P CA -0.306 62.773 63.100 -0.035 0.000 0.793 271 P CB 0.889 32.579 31.700 -0.016 0.000 0.977 272 L N -0.336 120.837 121.223 -0.084 0.000 2.395 272 L HA 0.226 4.565 4.340 -0.000 0.000 0.218 272 L C 1.132 177.958 176.870 -0.073 0.000 1.130 272 L CA 0.903 55.662 54.840 -0.135 0.000 0.826 272 L CB -0.520 41.423 42.059 -0.194 0.000 0.941 272 L HN 0.655 nan 8.230 nan 0.000 0.451 273 G N -0.394 108.388 108.800 -0.030 0.000 2.340 273 G HA2 0.224 4.183 3.960 -0.000 0.000 0.298 273 G HA3 0.224 4.183 3.960 -0.000 0.000 0.298 273 G C -1.784 173.130 174.900 0.022 0.000 1.498 273 G CA -0.845 44.259 45.100 0.007 0.000 0.847 273 G HN -0.065 nan 8.290 nan 0.000 0.594 274 R N 0.285 120.814 120.500 0.047 0.000 2.445 274 R HA 0.646 4.985 4.340 -0.000 0.000 0.308 274 R C -0.267 176.069 176.300 0.060 0.000 0.961 274 R CA -0.887 55.243 56.100 0.050 0.000 0.862 274 R CB 0.914 31.249 30.300 0.059 0.000 1.144 274 R HN 0.436 nan 8.270 nan 0.000 0.447 275 I N 6.354 126.949 120.570 0.042 0.000 2.363 275 I HA 0.009 4.179 4.170 -0.000 0.000 0.292 275 I C 1.478 177.612 176.117 0.029 0.000 1.075 275 I CA -0.237 61.087 61.300 0.039 0.000 1.333 275 I CB 1.447 39.467 38.000 0.032 0.000 1.415 275 I HN 0.610 nan 8.210 nan 0.000 0.502 276 V N 2.899 122.803 119.914 -0.016 0.000 2.949 276 V HA 0.204 4.324 4.120 -0.000 0.000 0.245 276 V C 0.679 176.696 176.094 -0.129 0.000 1.086 276 V CA 1.147 63.394 62.300 -0.088 0.000 1.097 276 V CB 0.412 32.126 31.823 -0.181 0.000 0.762 276 V HN 0.794 nan 8.190 nan 0.000 0.470 277 S N -0.607 115.030 115.700 -0.105 0.000 2.636 277 S HA 0.632 5.102 4.470 -0.000 0.000 0.266 277 S C -1.698 172.977 174.600 0.125 0.000 1.147 277 S CA -0.151 58.026 58.200 -0.039 0.000 0.815 277 S CB 1.361 64.436 63.200 -0.208 0.000 1.119 277 S HN 1.528 nan 8.310 nan 0.000 0.470 278 W N 0.332 121.586 121.300 -0.077 0.000 2.989 278 W HA 0.811 5.471 4.660 -0.000 0.000 0.344 278 W C -1.781 174.724 176.519 -0.023 0.000 1.233 278 W CA -0.698 56.624 57.345 -0.039 0.000 1.187 278 W CB 0.796 30.245 29.460 -0.017 0.000 1.443 278 W HN 1.613 nan 8.180 nan 0.000 0.573 279 A N 1.015 123.721 122.820 -0.190 0.000 2.599 279 A HA 0.641 4.960 4.320 -0.000 0.000 0.294 279 A C -1.686 175.876 177.584 -0.038 0.000 1.055 279 A CA -0.311 51.391 52.037 -0.557 0.000 0.683 279 A CB 1.515 20.288 19.000 -0.378 0.000 1.278 279 A HN 0.823 nan 8.150 nan 0.000 0.412 280 T N 0.210 114.721 114.554 -0.071 0.000 2.893 280 T HA 0.730 5.080 4.350 -0.000 0.000 0.291 280 T C -1.235 173.480 174.700 0.025 0.000 1.028 280 T CA -0.237 61.931 62.100 0.114 0.000 0.995 280 T CB 1.154 70.190 68.868 0.279 0.000 1.051 280 T HN 1.434 nan 8.240 nan 0.000 0.470 281 V N 1.906 121.847 119.914 0.045 0.000 3.147 281 V HA 0.847 4.967 4.120 -0.000 0.000 0.306 281 V C 0.535 176.651 176.094 0.037 0.000 1.209 281 V CA -1.074 61.239 62.300 0.021 0.000 1.023 281 V CB 2.096 33.920 31.823 0.003 0.000 1.059 281 V HN 1.071 nan 8.190 nan 0.000 0.435 282 G N 0.284 109.098 108.800 0.023 0.000 2.410 282 G HA2 0.817 4.776 3.960 -0.000 0.000 0.330 282 G HA3 0.817 4.776 3.960 -0.000 0.000 0.330 282 G C -0.747 174.163 174.900 0.017 0.000 1.142 282 G CA -0.296 44.818 45.100 0.024 0.000 0.902 282 G HN 1.512 nan 8.290 nan 0.000 0.491 283 V N -1.546 118.380 119.914 0.020 0.000 3.206 283 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 283 V C -0.700 175.402 176.094 0.013 0.000 1.257 283 V CA -1.286 61.025 62.300 0.019 0.000 1.057 283 V CB 1.791 33.635 31.823 0.035 0.000 1.075 283 V HN 0.639 nan 8.190 nan 0.000 0.443 284 D N 2.572 122.980 120.400 0.013 0.000 2.581 284 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 284 D C -1.551 174.774 176.300 0.042 0.000 1.145 284 D CA -0.686 53.323 54.000 0.016 0.000 0.866 284 D CB 1.738 42.546 40.800 0.014 0.000 1.151 284 D HN 0.452 nan 8.370 nan 0.000 0.500 285 P HA -0.180 nan 4.420 nan 0.000 0.216 285 P C 1.183 178.576 177.300 0.155 0.000 1.153 285 P CA 1.493 64.671 63.100 0.130 0.000 0.858 285 P CB 0.160 31.969 31.700 0.181 0.000 0.789 286 K N -0.472 120.005 120.400 0.130 0.000 2.144 286 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 286 K C 0.937 177.550 176.600 0.021 0.000 1.047 286 K CA 1.677 57.992 56.287 0.048 0.000 0.927 286 K CB -0.596 31.845 32.500 -0.098 0.000 0.716 286 K HN 0.201 nan 8.250 nan 0.000 0.454 287 V N -0.827 119.100 119.914 0.021 0.000 2.572 287 V HA 0.158 4.278 4.120 -0.000 0.000 0.274 287 V C 0.813 176.921 176.094 0.024 0.000 1.075 287 V CA -0.579 61.728 62.300 0.011 0.000 1.237 287 V CB 0.245 32.093 31.823 0.041 0.000 1.517 287 V HN 0.146 nan 8.190 nan 0.000 0.616 288 M N 0.789 120.400 119.600 0.019 0.000 2.279 288 M HA 0.240 4.720 4.480 -0.000 0.000 0.264 288 M C 1.775 178.086 176.300 0.018 0.000 1.062 288 M CA 2.426 57.746 55.300 0.034 0.000 1.099 288 M CB -1.108 31.525 32.600 0.055 0.000 1.394 288 M HN 0.348 nan 8.290 nan 0.000 0.426 289 G N 0.377 109.163 108.800 -0.023 0.000 2.509 289 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 289 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 289 G C 1.583 176.464 174.900 -0.032 0.000 1.124 289 G CA 1.138 46.216 45.100 -0.036 0.000 0.776 289 G HN 0.688 nan 8.290 nan 0.000 0.547 290 T N -1.503 113.049 114.554 -0.003 0.000 3.051 290 T HA 0.101 4.451 4.350 -0.000 0.000 0.269 290 T C 2.375 177.093 174.700 0.031 0.000 1.127 290 T CA 1.154 63.267 62.100 0.022 0.000 1.107 290 T CB -0.230 68.709 68.868 0.117 0.000 0.898 290 T HN 0.186 nan 8.240 nan 0.000 0.517 291 G N 2.946 111.768 108.800 0.037 0.000 2.513 291 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 291 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 291 G C -0.501 174.431 174.900 0.054 0.000 1.160 291 G CA 0.873 46.002 45.100 0.049 0.000 0.767 291 G HN 0.470 nan 8.290 nan 0.000 0.571 292 P HA -0.058 nan 4.420 nan 0.000 0.220 292 P C 1.767 179.106 177.300 0.065 0.000 1.144 292 P CA 0.650 63.803 63.100 0.088 0.000 0.800 292 P CB -0.015 31.752 31.700 0.111 0.000 0.772 293 I N 0.567 121.148 120.570 0.018 0.000 2.086 293 I HA -0.123 4.047 4.170 -0.000 0.000 0.233 293 I C -0.392 175.727 176.117 0.004 0.000 1.060 293 I CA 1.767 63.057 61.300 -0.018 0.000 1.326 293 I CB -2.039 35.955 38.000 -0.009 0.000 1.067 293 I HN 0.000 nan 8.210 nan 0.000 0.398 294 P HA -0.184 nan 4.420 nan 0.000 0.216 294 P C 1.253 178.557 177.300 0.008 0.000 1.150 294 P CA 2.051 65.157 63.100 0.009 0.000 0.837 294 P CB -0.087 31.620 31.700 0.011 0.000 0.786 295 A N -0.348 122.489 122.820 0.028 0.000 2.014 295 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 295 A C 2.359 179.975 177.584 0.053 0.000 1.163 295 A CA 1.636 53.694 52.037 0.035 0.000 0.652 295 A CB -1.135 17.907 19.000 0.070 0.000 0.808 295 A HN 0.177 nan 8.150 nan 0.000 0.449 296 S N -0.688 115.061 115.700 0.082 0.000 2.425 296 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 296 S C 2.018 176.672 174.600 0.091 0.000 1.024 296 S CA 0.562 58.841 58.200 0.133 0.000 0.951 296 S CB -0.151 63.189 63.200 0.234 0.000 0.796 296 S HN 0.587 nan 8.310 nan 0.000 0.498 297 R N 1.398 121.921 120.500 0.038 0.000 2.066 297 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 297 R C 2.331 178.631 176.300 0.000 0.000 1.131 297 R CA 1.210 57.322 56.100 0.019 0.000 0.955 297 R CB -0.272 30.026 30.300 -0.005 0.000 0.851 297 R HN 0.101 nan 8.270 nan 0.000 0.432 298 K N 1.291 121.676 120.400 -0.025 0.000 2.009 298 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 298 K C 1.907 178.450 176.600 -0.095 0.000 1.049 298 K CA 1.861 58.107 56.287 -0.068 0.000 0.929 298 K CB -0.605 31.838 32.500 -0.096 0.000 0.714 298 K HN 0.150 nan 8.250 nan 0.000 0.440 299 A N 0.709 123.482 122.820 -0.078 0.000 1.884 299 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 299 A C 2.370 179.885 177.584 -0.115 0.000 1.197 299 A CA 2.137 54.118 52.037 -0.094 0.000 0.637 299 A CB -0.981 18.015 19.000 -0.006 0.000 0.827 299 A HN 0.351 nan 8.150 nan 0.000 0.450 300 L N -1.042 120.166 121.223 -0.025 0.000 2.046 300 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 300 L C 2.722 179.588 176.870 -0.007 0.000 1.077 300 L CA 1.828 56.682 54.840 0.023 0.000 0.747 300 L CB -0.389 41.759 42.059 0.149 0.000 0.896 300 L HN 0.617 nan 8.230 nan 0.000 0.432 301 E N 0.221 120.411 120.200 -0.018 0.000 2.072 301 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 301 E C 2.334 178.893 176.600 -0.069 0.000 0.985 301 E CA 0.991 57.377 56.400 -0.024 0.000 0.801 301 E CB 0.104 29.788 29.700 -0.027 0.000 0.750 301 E HN 0.382 nan 8.360 nan 0.000 0.452 302 R N -0.305 120.125 120.500 -0.118 0.000 2.152 302 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 302 R C 2.087 178.272 176.300 -0.192 0.000 1.117 302 R CA 0.968 56.977 56.100 -0.152 0.000 0.981 302 R CB -0.086 30.095 30.300 -0.199 0.000 0.870 302 R HN 0.110 nan 8.270 nan 0.000 0.451 303 A N -0.038 122.606 122.820 -0.293 0.000 2.218 303 A HA 0.191 4.511 4.320 -0.000 0.000 0.209 303 A C 1.368 178.745 177.584 -0.346 0.000 1.168 303 A CA 0.675 52.384 52.037 -0.546 0.000 0.804 303 A CB -0.033 18.256 19.000 -1.185 0.000 0.834 303 A HN 0.414 nan 8.150 nan 0.000 0.482 304 G N -2.162 106.589 108.800 -0.082 0.000 2.198 304 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 304 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 304 G C -0.220 174.880 174.900 0.334 0.000 1.025 304 G CA 0.532 45.693 45.100 0.101 0.000 0.769 304 G HN 0.377 nan 8.290 nan 0.000 0.507 305 W N 0.052 121.370 121.300 0.030 0.000 2.509 305 W HA 0.723 5.383 4.660 -0.000 0.000 0.351 305 W C 0.659 177.203 176.519 0.042 0.000 1.107 305 W CA -1.608 55.760 57.345 0.039 0.000 1.264 305 W CB 0.903 30.393 29.460 0.051 0.000 1.312 305 W HN -0.003 nan 8.180 nan 0.000 0.608 306 K N 1.511 122.061 120.400 0.251 0.000 2.123 306 K HA 0.375 4.695 4.320 -0.000 0.000 0.248 306 K C 1.130 177.843 176.600 0.187 0.000 0.969 306 K CA -0.815 55.572 56.287 0.167 0.000 0.882 306 K CB 1.812 34.370 32.500 0.097 0.000 1.080 306 K HN 0.296 nan 8.250 nan 0.000 0.441 307 I N 1.264 121.937 120.570 0.172 0.000 2.335 307 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 307 I C 2.076 178.303 176.117 0.184 0.000 1.129 307 I CA 1.534 62.965 61.300 0.219 0.000 1.402 307 I CB -0.368 37.732 38.000 0.168 0.000 1.069 307 I HN 0.933 nan 8.210 nan 0.000 0.424 308 G N 0.038 108.907 108.800 0.115 0.000 2.535 308 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 308 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 308 G C 1.166 176.081 174.900 0.024 0.000 1.122 308 G CA 0.638 45.781 45.100 0.072 0.000 0.769 308 G HN 0.314 nan 8.290 nan 0.000 0.549 309 D N 0.142 120.543 120.400 0.002 0.000 2.194 309 D HA 0.037 4.677 4.640 -0.000 0.000 0.204 309 D C 1.399 177.600 176.300 -0.165 0.000 0.964 309 D CA 0.030 53.951 54.000 -0.132 0.000 0.846 309 D CB 0.032 40.671 40.800 -0.269 0.000 0.962 309 D HN 0.235 nan 8.370 nan 0.000 0.490 310 L N 1.676 122.874 121.223 -0.043 0.000 2.490 310 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 310 L C 1.175 178.007 176.870 -0.063 0.000 1.201 310 L CA 0.102 54.919 54.840 -0.038 0.000 0.869 310 L CB 0.684 42.791 42.059 0.079 0.000 1.123 310 L HN -0.148 nan 8.230 nan 0.000 0.484 311 D N 2.212 122.559 120.400 -0.088 0.000 2.388 311 D HA 0.235 4.875 4.640 -0.000 0.000 0.208 311 D C -0.183 176.073 176.300 -0.073 0.000 1.035 311 D CA 0.600 54.554 54.000 -0.076 0.000 0.875 311 D CB 1.006 41.757 40.800 -0.081 0.000 0.984 311 D HN 0.117 nan 8.370 nan 0.000 0.508 312 L N 0.323 121.497 121.223 -0.081 0.000 2.545 312 L HA 0.315 4.655 4.340 -0.000 0.000 0.258 312 L C -1.400 175.386 176.870 -0.142 0.000 0.942 312 L CA -0.784 53.996 54.840 -0.100 0.000 0.855 312 L CB 2.580 44.605 42.059 -0.057 0.000 1.374 312 L HN -0.350 nan 8.230 nan 0.000 0.411 313 V N 2.253 122.024 119.914 -0.239 0.000 2.841 313 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 313 V C -0.892 175.072 176.094 -0.216 0.000 1.090 313 V CA -0.758 61.343 62.300 -0.330 0.000 0.930 313 V CB 2.299 33.614 31.823 -0.848 0.000 1.014 313 V HN 0.604 nan 8.190 nan 0.000 0.425 314 E N 2.968 123.100 120.200 -0.114 0.000 2.102 314 E HA 0.608 4.958 4.350 -0.000 0.000 0.263 314 E C -0.475 176.126 176.600 0.002 0.000 0.894 314 E CA -0.310 56.071 56.400 -0.031 0.000 0.746 314 E CB 1.932 31.649 29.700 0.028 0.000 1.129 314 E HN 0.773 nan 8.360 nan 0.000 0.416 315 A N 4.281 127.117 122.820 0.027 0.000 2.511 315 A HA 0.228 4.548 4.320 -0.000 0.000 0.340 315 A C 0.187 177.849 177.584 0.130 0.000 1.396 315 A CA -0.776 51.328 52.037 0.111 0.000 0.887 315 A CB -0.150 18.959 19.000 0.182 0.000 1.145 315 A HN 0.455 nan 8.150 nan 0.000 0.497 316 N N 2.071 120.841 118.700 0.117 0.000 2.315 316 N HA -0.055 4.685 4.740 -0.000 0.000 0.270 316 N C -0.151 175.406 175.510 0.079 0.000 1.329 316 N CA 0.769 53.882 53.050 0.105 0.000 0.860 316 N CB 0.275 38.829 38.487 0.111 0.000 1.095 316 N HN 0.626 nan 8.380 nan 0.000 0.487 317 E N 2.923 123.177 120.200 0.090 0.000 1.861 317 E HA 0.187 4.537 4.350 -0.000 0.000 0.263 317 E C 0.517 177.087 176.600 -0.051 0.000 1.137 317 E CA -0.406 56.036 56.400 0.069 0.000 0.944 317 E CB 0.371 30.197 29.700 0.209 0.000 1.092 317 E HN 0.666 nan 8.360 nan 0.000 0.420 318 A N 3.512 126.275 122.820 -0.094 0.000 1.872 318 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 318 A C 0.284 177.679 177.584 -0.315 0.000 1.187 318 A CA 1.050 52.953 52.037 -0.223 0.000 0.614 318 A CB 0.145 19.128 19.000 -0.029 0.000 0.826 318 A HN 0.413 nan 8.150 nan 0.000 0.442 319 F N -4.136 115.730 119.950 -0.141 0.000 2.620 319 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 319 F C 1.127 176.798 175.800 -0.216 0.000 1.069 319 F CA -0.481 57.441 58.000 -0.130 0.000 0.953 319 F CB 1.574 40.489 39.000 -0.141 0.000 1.322 319 F HN 0.038 nan 8.300 nan 0.000 0.479 320 A N 0.710 123.497 122.820 -0.054 0.000 1.930 320 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 320 A C 2.055 179.399 177.584 -0.400 0.000 1.176 320 A CA 1.583 53.395 52.037 -0.376 0.000 0.632 320 A CB -1.073 17.845 19.000 -0.136 0.000 0.819 320 A HN 0.816 nan 8.150 nan 0.000 0.445 321 A N 0.460 123.186 122.820 -0.156 0.000 1.898 321 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 321 A C 2.162 179.600 177.584 -0.242 0.000 1.181 321 A CA 1.982 53.924 52.037 -0.158 0.000 0.620 321 A CB -0.595 18.358 19.000 -0.079 0.000 0.819 321 A HN 0.690 nan 8.150 nan 0.000 0.442 322 Q N -0.192 119.489 119.800 -0.197 0.000 2.123 322 Q HA 0.205 4.544 4.340 -0.000 0.000 0.199 322 Q C 1.827 177.668 176.000 -0.265 0.000 0.966 322 Q CA 1.915 57.585 55.803 -0.222 0.000 0.845 322 Q CB -0.762 27.904 28.738 -0.120 0.000 0.907 322 Q HN 0.437 nan 8.270 nan 0.000 0.439 323 A N 0.512 123.160 122.820 -0.287 0.000 1.872 323 A HA -0.088 4.231 4.320 -0.000 0.000 0.214 323 A C 2.340 179.756 177.584 -0.280 0.000 1.187 323 A CA 1.137 53.012 52.037 -0.269 0.000 0.614 323 A CB -1.098 17.675 19.000 -0.377 0.000 0.826 323 A HN 0.592 nan 8.150 nan 0.000 0.442 324 C N -0.723 118.308 119.300 -0.447 0.000 2.413 324 C HA -0.030 4.430 4.460 -0.000 0.000 0.276 324 C C 3.307 178.125 174.990 -0.286 0.000 1.248 324 C CA 0.937 59.812 59.018 -0.238 0.000 1.742 324 C CB -1.407 26.208 27.740 -0.207 0.000 2.017 324 C HN 0.692 nan 8.230 nan 0.000 0.481 325 A N 0.230 122.736 122.820 -0.524 0.000 1.933 325 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 325 A C 2.271 179.276 177.584 -0.966 0.000 1.175 325 A CA 2.198 53.578 52.037 -1.095 0.000 0.628 325 A CB -0.670 17.315 19.000 -1.691 0.000 0.814 325 A HN 0.392 nan 8.150 nan 0.000 0.444 326 V N 0.747 120.341 119.914 -0.532 0.000 2.270 326 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 326 V C 2.291 178.222 176.094 -0.272 0.000 1.043 326 V CA 2.239 64.347 62.300 -0.320 0.000 1.014 326 V CB -1.202 30.567 31.823 -0.090 0.000 0.645 326 V HN 0.548 nan 8.190 nan 0.000 0.447 327 N N 0.389 119.043 118.700 -0.077 0.000 2.061 327 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 327 N C 1.789 177.223 175.510 -0.126 0.000 1.030 327 N CA 1.590 54.659 53.050 0.031 0.000 0.856 327 N CB -0.382 38.244 38.487 0.232 0.000 1.023 327 N HN 0.460 nan 8.380 nan 0.000 0.424 328 K N -0.020 120.301 120.400 -0.132 0.000 2.044 328 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 328 K C 1.469 178.050 176.600 -0.032 0.000 1.049 328 K CA 1.498 57.753 56.287 -0.053 0.000 0.927 328 K CB -0.106 32.391 32.500 -0.004 0.000 0.713 328 K HN 0.185 nan 8.250 nan 0.000 0.443 329 D N 0.225 120.560 120.400 -0.107 0.000 2.149 329 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 329 D C 1.868 178.075 176.300 -0.154 0.000 0.967 329 D CA 0.797 54.806 54.000 0.015 0.000 0.848 329 D CB 0.106 40.990 40.800 0.139 0.000 0.998 329 D HN 0.067 nan 8.370 nan 0.000 0.474 330 L N -0.113 120.876 121.223 -0.390 0.000 2.141 330 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 330 L C 1.670 178.240 176.870 -0.500 0.000 1.094 330 L CA 0.962 55.434 54.840 -0.615 0.000 0.763 330 L CB -0.411 40.854 42.059 -1.324 0.000 0.908 330 L HN 0.258 nan 8.230 nan 0.000 0.437 331 G N -0.404 108.147 108.800 -0.416 0.000 2.176 331 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 331 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 331 G C -0.171 174.726 174.900 -0.006 0.000 1.024 331 G CA 0.225 45.240 45.100 -0.141 0.000 0.755 331 G HN 0.377 nan 8.290 nan 0.000 0.507 332 W N -0.046 121.279 121.300 0.041 0.000 2.183 332 W HA 0.663 5.323 4.660 -0.000 0.000 0.348 332 W C 0.124 176.664 176.519 0.034 0.000 1.257 332 W CA -2.545 54.823 57.345 0.039 0.000 1.324 332 W CB 0.268 29.754 29.460 0.044 0.000 1.144 332 W HN 0.089 nan 8.180 nan 0.000 0.622 333 D N 2.870 123.461 120.400 0.318 0.000 2.412 333 D HA 0.032 4.672 4.640 -0.000 0.000 0.257 333 D C -1.048 175.342 176.300 0.150 0.000 1.217 333 D CA -1.832 52.272 54.000 0.173 0.000 0.897 333 D CB 1.158 42.013 40.800 0.092 0.000 1.132 333 D HN 0.134 nan 8.370 nan 0.000 0.493 334 P HA -0.115 nan 4.420 nan 0.000 0.230 334 P C 1.130 178.446 177.300 0.026 0.000 1.158 334 P CA 0.559 63.729 63.100 0.118 0.000 0.769 334 P CB 0.076 31.852 31.700 0.127 0.000 0.807 335 S N 0.943 116.652 115.700 0.016 0.000 2.402 335 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 335 S C 1.872 176.447 174.600 -0.040 0.000 1.021 335 S CA 0.865 59.056 58.200 -0.015 0.000 0.974 335 S CB -1.544 61.653 63.200 -0.006 0.000 0.800 335 S HN 0.352 nan 8.310 nan 0.000 0.484 336 I N -0.305 120.232 120.570 -0.055 0.000 3.810 336 I HA 0.400 4.570 4.170 -0.000 0.000 0.322 336 I C -0.684 175.340 176.117 -0.155 0.000 1.288 336 I CA -0.430 60.814 61.300 -0.094 0.000 1.143 336 I CB 0.099 38.042 38.000 -0.095 0.000 1.012 336 I HN -0.004 nan 8.210 nan 0.000 0.423 337 V N 2.676 122.501 119.914 -0.148 0.000 2.384 337 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 337 V C -0.193 175.848 176.094 -0.088 0.000 1.020 337 V CA -0.688 61.498 62.300 -0.189 0.000 0.850 337 V CB 0.703 32.388 31.823 -0.230 0.000 0.987 337 V HN 0.509 nan 8.190 nan 0.000 0.436 338 N N 2.052 120.711 118.700 -0.068 0.000 2.705 338 N HA -0.155 4.585 4.740 -0.000 0.000 0.255 338 N C 0.957 176.455 175.510 -0.021 0.000 1.008 338 N CA 1.056 54.098 53.050 -0.013 0.000 0.742 338 N CB -0.979 37.522 38.487 0.024 0.000 0.906 338 N HN 0.949 nan 8.380 nan 0.000 0.541 339 V N -3.201 116.693 119.914 -0.033 0.000 2.867 339 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 339 V C 1.198 177.270 176.094 -0.036 0.000 1.099 339 V CA 1.549 63.823 62.300 -0.043 0.000 1.122 339 V CB 0.015 31.808 31.823 -0.050 0.000 0.708 339 V HN 0.332 nan 8.190 nan 0.000 0.490 340 N N 1.265 119.964 118.700 -0.001 0.000 2.275 340 N HA 0.448 5.187 4.740 -0.000 0.000 0.236 340 N C 0.717 176.318 175.510 0.153 0.000 1.154 340 N CA 0.934 53.988 53.050 0.006 0.000 0.866 340 N CB 0.947 39.377 38.487 -0.094 0.000 1.093 340 N HN 0.838 nan 8.380 nan 0.000 0.515 341 G N -0.957 107.897 108.800 0.090 0.000 2.712 341 G HA2 0.108 4.068 3.960 -0.000 0.000 0.683 341 G HA3 0.108 4.068 3.960 -0.000 0.000 0.683 341 G C -0.235 174.731 174.900 0.110 0.000 1.320 341 G CA -0.580 44.577 45.100 0.095 0.000 0.847 341 G HN 0.442 nan 8.290 nan 0.000 0.553 342 G N -2.071 106.789 108.800 0.099 0.000 3.211 342 G HA2 0.835 4.795 3.960 -0.000 0.000 0.262 342 G HA3 0.835 4.795 3.960 -0.000 0.000 0.262 342 G C 1.146 176.116 174.900 0.116 0.000 1.352 342 G CA 1.016 46.187 45.100 0.117 0.000 1.004 342 G HN 2.002 nan 8.290 nan 0.000 0.559 343 A N -0.791 122.099 122.820 0.116 0.000 1.969 343 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 343 A C 2.315 179.971 177.584 0.120 0.000 1.169 343 A CA 1.351 53.450 52.037 0.104 0.000 0.635 343 A CB -0.588 18.468 19.000 0.094 0.000 0.810 343 A HN 0.519 nan 8.150 nan 0.000 0.445 344 I N -0.252 120.391 120.570 0.122 0.000 2.194 344 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 344 I C 2.896 179.137 176.117 0.206 0.000 1.093 344 I CA 1.386 62.773 61.300 0.145 0.000 1.355 344 I CB -0.268 37.815 38.000 0.138 0.000 1.046 344 I HN 0.373 nan 8.210 nan 0.000 0.413 345 A N 0.440 123.350 122.820 0.150 0.000 1.878 345 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 345 A C 2.227 179.918 177.584 0.178 0.000 1.192 345 A CA 1.070 53.173 52.037 0.110 0.000 0.619 345 A CB -0.542 18.508 19.000 0.084 0.000 0.837 345 A HN 0.333 nan 8.150 nan 0.000 0.446 346 I N -1.218 119.444 120.570 0.153 0.000 2.400 346 I HA 0.247 4.416 4.170 -0.000 0.000 0.248 346 I C 1.271 177.461 176.117 0.122 0.000 1.109 346 I CA 1.123 62.469 61.300 0.077 0.000 1.425 346 I CB -0.163 37.825 38.000 -0.020 0.000 1.094 346 I HN 0.510 nan 8.210 nan 0.000 0.425 347 G N -0.128 108.737 108.800 0.108 0.000 2.459 347 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 347 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 347 G C -1.123 173.755 174.900 -0.037 0.000 1.303 347 G CA -0.804 44.208 45.100 -0.148 0.000 0.907 347 G HN 0.327 nan 8.290 nan 0.000 0.632 348 H N 1.480 120.425 119.070 -0.209 0.000 2.423 348 H HA 0.567 5.123 4.556 -0.000 0.000 0.237 348 H C -2.270 172.988 175.328 -0.117 0.000 1.391 348 H CA -1.690 54.282 56.048 -0.127 0.000 1.453 348 H CB 1.407 31.100 29.762 -0.115 0.000 1.484 348 H HN 0.395 nan 8.280 nan 0.000 0.505 349 P HA 0.031 nan 4.420 nan 0.000 0.271 349 P C 1.203 178.284 177.300 -0.364 0.000 1.380 349 P CA 0.127 63.086 63.100 -0.236 0.000 0.992 349 P CB 0.355 31.970 31.700 -0.141 0.000 1.230 350 I N 2.724 123.066 120.570 -0.380 0.000 2.195 350 I HA -0.359 3.810 4.170 -0.000 0.000 0.232 350 I C 2.515 178.473 176.117 -0.264 0.000 0.986 350 I CA 2.420 63.487 61.300 -0.388 0.000 1.283 350 I CB -1.418 36.504 38.000 -0.131 0.000 0.990 350 I HN 0.342 nan 8.210 nan 0.000 0.390 351 G N -0.425 108.284 108.800 -0.151 0.000 2.448 351 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 351 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 351 G C 1.664 176.496 174.900 -0.112 0.000 1.127 351 G CA 0.783 45.821 45.100 -0.103 0.000 0.766 351 G HN 0.589 nan 8.290 nan 0.000 0.552 352 A N 0.535 123.272 122.820 -0.137 0.000 2.072 352 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 352 A C 2.576 180.096 177.584 -0.107 0.000 1.156 352 A CA 1.532 53.498 52.037 -0.118 0.000 0.701 352 A CB -0.213 18.716 19.000 -0.119 0.000 0.816 352 A HN 0.253 nan 8.150 nan 0.000 0.458 353 S N 0.307 115.915 115.700 -0.154 0.000 2.365 353 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 353 S C 2.059 176.658 174.600 -0.003 0.000 1.039 353 S CA 1.421 59.558 58.200 -0.105 0.000 1.033 353 S CB -0.737 62.327 63.200 -0.226 0.000 0.887 353 S HN 0.747 nan 8.310 nan 0.000 0.447 354 G N 1.144 109.946 108.800 0.004 0.000 2.422 354 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.218 354 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.218 354 G C 1.519 176.428 174.900 0.014 0.000 1.146 354 G CA 0.876 45.994 45.100 0.030 0.000 0.769 354 G HN 0.599 nan 8.290 nan 0.000 0.547 355 A N 0.501 123.313 122.820 -0.015 0.000 1.872 355 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 355 A C 2.394 179.981 177.584 0.004 0.000 1.187 355 A CA 1.576 53.605 52.037 -0.014 0.000 0.614 355 A CB -0.447 18.528 19.000 -0.041 0.000 0.826 355 A HN 0.215 nan 8.150 nan 0.000 0.442 356 R N 0.596 121.090 120.500 -0.010 0.000 2.122 356 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 356 R C 2.131 178.453 176.300 0.036 0.000 1.129 356 R CA 2.370 58.469 56.100 -0.002 0.000 0.925 356 R CB -0.951 29.338 30.300 -0.019 0.000 0.850 356 R HN 0.777 nan 8.270 nan 0.000 0.431 357 I N -0.979 119.621 120.570 0.051 0.000 2.614 357 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 357 I C 2.253 178.418 176.117 0.081 0.000 1.189 357 I CA 1.010 62.355 61.300 0.074 0.000 1.462 357 I CB -0.337 37.712 38.000 0.082 0.000 1.092 357 I HN 0.057 nan 8.210 nan 0.000 0.442 358 L N 1.986 123.253 121.223 0.073 0.000 2.027 358 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 358 L C 2.325 179.268 176.870 0.123 0.000 1.074 358 L CA 1.803 56.693 54.840 0.083 0.000 0.745 358 L CB -1.145 40.951 42.059 0.061 0.000 0.898 358 L HN 0.267 nan 8.230 nan 0.000 0.433 359 N N -0.994 117.784 118.700 0.128 0.000 2.036 359 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 359 N C 1.581 177.249 175.510 0.263 0.000 1.037 359 N CA 2.343 55.514 53.050 0.202 0.000 0.855 359 N CB -0.228 38.305 38.487 0.077 0.000 1.033 359 N HN 0.458 nan 8.380 nan 0.000 0.423 360 T N 2.239 116.900 114.554 0.178 0.000 2.652 360 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 360 T C 2.040 176.846 174.700 0.177 0.000 1.039 360 T CA 0.832 63.053 62.100 0.201 0.000 1.153 360 T CB -0.528 68.455 68.868 0.191 0.000 0.863 360 T HN 0.131 nan 8.240 nan 0.000 0.428 361 L N 0.819 122.121 121.223 0.132 0.000 2.013 361 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 361 L C 2.191 179.119 176.870 0.096 0.000 1.073 361 L CA 1.716 56.611 54.840 0.092 0.000 0.753 361 L CB -0.658 41.444 42.059 0.072 0.000 0.890 361 L HN 0.254 nan 8.230 nan 0.000 0.432 362 L N -2.147 119.152 121.223 0.127 0.000 2.109 362 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 362 L C 2.284 179.150 176.870 -0.007 0.000 1.086 362 L CA 0.949 55.822 54.840 0.054 0.000 0.760 362 L CB -0.461 41.624 42.059 0.044 0.000 0.910 362 L HN 0.182 nan 8.230 nan 0.000 0.437 363 F N 0.102 120.070 119.950 0.030 0.000 2.325 363 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 363 F C 2.558 178.361 175.800 0.006 0.000 1.090 363 F CA 1.057 59.072 58.000 0.024 0.000 1.392 363 F CB -0.066 38.958 39.000 0.040 0.000 1.053 363 F HN 0.052 nan 8.300 nan 0.000 0.521 364 E N 0.038 120.323 120.200 0.141 0.000 2.158 364 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 364 E C 2.139 178.746 176.600 0.012 0.000 0.982 364 E CA 0.972 57.405 56.400 0.055 0.000 0.823 364 E CB -0.239 29.483 29.700 0.036 0.000 0.766 364 E HN 0.314 nan 8.360 nan 0.000 0.468 365 M N 0.022 119.625 119.600 0.005 0.000 2.159 365 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 365 M C 2.243 178.523 176.300 -0.033 0.000 1.063 365 M CA 1.536 56.826 55.300 -0.016 0.000 1.110 365 M CB -0.109 32.484 32.600 -0.012 0.000 1.374 365 M HN 0.009 nan 8.290 nan 0.000 0.411 366 K N 0.297 120.665 120.400 -0.054 0.000 2.001 366 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 366 K C 2.080 178.658 176.600 -0.036 0.000 1.048 366 K CA 1.512 57.758 56.287 -0.068 0.000 0.932 366 K CB -0.178 32.243 32.500 -0.131 0.000 0.715 366 K HN 0.123 nan 8.250 nan 0.000 0.437 367 R N 0.746 121.236 120.500 -0.016 0.000 2.119 367 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 367 R C 2.191 178.480 176.300 -0.017 0.000 1.146 367 R CA 2.350 58.447 56.100 -0.006 0.000 0.962 367 R CB -0.101 30.202 30.300 0.006 0.000 0.863 367 R HN 0.351 nan 8.270 nan 0.000 0.442 368 R N -1.989 118.498 120.500 -0.022 0.000 2.335 368 R HA 0.214 4.554 4.340 -0.000 0.000 0.210 368 R C 0.731 177.014 176.300 -0.028 0.000 0.892 368 R CA 0.622 56.706 56.100 -0.026 0.000 1.048 368 R CB 0.472 30.755 30.300 -0.029 0.000 1.067 368 R HN 0.210 nan 8.270 nan 0.000 0.524 369 G N 0.840 109.622 108.800 -0.029 0.000 2.212 369 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.255 369 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.255 369 G C 0.151 175.030 174.900 -0.035 0.000 1.062 369 G CA 0.003 45.084 45.100 -0.031 0.000 0.815 369 G HN 0.672 nan 8.290 nan 0.000 0.497 370 A N -0.506 122.293 122.820 -0.035 0.000 2.425 370 A HA 0.722 5.042 4.320 -0.000 0.000 0.249 370 A C 1.354 178.913 177.584 -0.042 0.000 1.084 370 A CA 0.496 52.508 52.037 -0.043 0.000 0.781 370 A CB 0.373 19.349 19.000 -0.040 0.000 1.019 370 A HN 0.463 nan 8.150 nan 0.000 0.490 371 R N 0.527 120.989 120.500 -0.063 0.000 2.128 371 R HA 0.055 4.395 4.340 -0.000 0.000 0.211 371 R C -0.216 176.046 176.300 -0.065 0.000 1.067 371 R CA 0.883 56.944 56.100 -0.065 0.000 1.010 371 R CB 0.054 30.297 30.300 -0.096 0.000 0.922 371 R HN 0.693 nan 8.270 nan 0.000 0.457 372 K N 0.142 120.469 120.400 -0.121 0.000 2.378 372 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 372 K C -0.632 175.975 176.600 0.013 0.000 0.931 372 K CA -0.566 55.646 56.287 -0.126 0.000 0.794 372 K CB 2.450 34.568 32.500 -0.638 0.000 1.181 372 K HN 0.036 nan 8.250 nan 0.000 0.425 373 G N 1.765 110.670 108.800 0.175 0.000 2.667 373 G HA2 0.623 4.583 3.960 -0.000 0.000 0.298 373 G HA3 0.623 4.583 3.960 -0.000 0.000 0.298 373 G C -1.950 173.079 174.900 0.215 0.000 1.377 373 G CA -0.669 44.509 45.100 0.130 0.000 0.964 373 G HN 0.475 nan 8.290 nan 0.000 0.493 374 L N 1.326 122.624 121.223 0.125 0.000 2.365 374 L HA 0.873 5.213 4.340 -0.000 0.000 0.273 374 L C 0.086 176.992 176.870 0.061 0.000 1.000 374 L CA -0.758 54.161 54.840 0.133 0.000 0.819 374 L CB 1.908 44.080 42.059 0.187 0.000 1.284 374 L HN 0.743 nan 8.230 nan 0.000 0.418 375 A N 2.824 125.699 122.820 0.091 0.000 2.337 375 A HA 0.812 5.132 4.320 -0.000 0.000 0.329 375 A C -0.557 177.097 177.584 0.116 0.000 1.146 375 A CA -0.356 51.731 52.037 0.083 0.000 0.800 375 A CB 1.691 20.740 19.000 0.082 0.000 1.220 375 A HN 0.651 nan 8.150 nan 0.000 0.472 376 T N 1.223 115.849 114.554 0.121 0.000 2.942 376 T HA 0.588 4.938 4.350 -0.000 0.000 0.327 376 T C -1.827 172.955 174.700 0.137 0.000 1.360 376 T CA -0.337 61.852 62.100 0.148 0.000 1.055 376 T CB 0.441 69.428 68.868 0.198 0.000 1.261 376 T HN 0.625 nan 8.240 nan 0.000 0.485 377 L N 3.227 124.529 121.223 0.132 0.000 2.393 377 L HA 0.763 5.103 4.340 -0.000 0.000 0.260 377 L C 0.336 177.272 176.870 0.111 0.000 1.002 377 L CA -0.867 54.047 54.840 0.124 0.000 0.818 377 L CB 1.861 44.002 42.059 0.137 0.000 1.369 377 L HN 0.979 nan 8.230 nan 0.000 0.412 378 C N 0.340 119.696 119.300 0.094 0.000 2.382 378 C HA 0.902 5.362 4.460 -0.000 0.000 0.363 378 C C -0.072 174.977 174.990 0.098 0.000 1.213 378 C CA -0.981 58.085 59.018 0.081 0.000 2.363 378 C CB 0.204 27.975 27.740 0.051 0.000 2.397 378 C HN 0.644 nan 8.230 nan 0.000 0.573 379 I N 1.431 122.059 120.570 0.096 0.000 2.569 379 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 379 I C 0.934 177.116 176.117 0.109 0.000 1.088 379 I CA -0.263 61.104 61.300 0.111 0.000 1.047 379 I CB 1.576 39.642 38.000 0.110 0.000 1.237 379 I HN 1.077 nan 8.210 nan 0.000 0.421 380 G N 2.951 111.821 108.800 0.118 0.000 2.368 380 G HA2 0.325 4.284 3.960 -0.000 0.000 0.233 380 G HA3 0.325 4.284 3.960 -0.000 0.000 0.233 380 G C 1.033 176.022 174.900 0.147 0.000 1.267 380 G CA 0.628 45.802 45.100 0.123 0.000 0.873 380 G HN 1.334 nan 8.290 nan 0.000 0.539 381 G N 0.183 109.099 108.800 0.193 0.000 2.205 381 G HA2 0.241 4.201 3.960 -0.000 0.000 0.261 381 G HA3 0.241 4.201 3.960 -0.000 0.000 0.261 381 G C 1.248 176.256 174.900 0.180 0.000 0.980 381 G CA 0.904 46.177 45.100 0.288 0.000 0.632 381 G HN 2.847 nan 8.290 nan 0.000 0.533 382 G N -0.971 107.906 108.800 0.128 0.000 2.851 382 G HA2 0.166 4.126 3.960 -0.000 0.000 0.272 382 G HA3 0.166 4.126 3.960 -0.000 0.000 0.272 382 G C -0.204 174.739 174.900 0.072 0.000 1.100 382 G CA 0.828 45.978 45.100 0.084 0.000 1.197 382 G HN 1.204 nan 8.290 nan 0.000 0.561 383 M N -0.576 119.072 119.600 0.081 0.000 2.716 383 M HA 0.770 5.250 4.480 -0.000 0.000 0.278 383 M C 0.324 176.673 176.300 0.082 0.000 1.281 383 M CA -0.297 55.050 55.300 0.078 0.000 0.814 383 M CB 2.569 35.224 32.600 0.091 0.000 1.719 383 M HN 0.812 nan 8.290 nan 0.000 0.457 384 G N 0.241 109.091 108.800 0.085 0.000 2.701 384 G HA2 0.645 4.605 3.960 -0.000 0.000 0.300 384 G HA3 0.645 4.605 3.960 -0.000 0.000 0.300 384 G C -2.284 172.686 174.900 0.116 0.000 1.410 384 G CA -0.537 44.620 45.100 0.094 0.000 1.014 384 G HN 0.570 nan 8.290 nan 0.000 0.509 385 V N 0.902 120.898 119.914 0.137 0.000 2.715 385 V HA 0.948 5.067 4.120 -0.000 0.000 0.310 385 V C -0.205 175.993 176.094 0.173 0.000 1.054 385 V CA -0.059 62.349 62.300 0.181 0.000 0.928 385 V CB 1.618 33.554 31.823 0.188 0.000 1.007 385 V HN 1.649 nan 8.190 nan 0.000 0.437 386 A N 6.759 129.700 122.820 0.203 0.000 2.594 386 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 386 A C -1.120 176.590 177.584 0.210 0.000 1.071 386 A CA -0.621 51.523 52.037 0.178 0.000 0.685 386 A CB 2.047 21.136 19.000 0.148 0.000 1.285 386 A HN 1.173 nan 8.150 nan 0.000 0.405 387 M N 1.111 120.812 119.600 0.167 0.000 2.421 387 M HA 0.529 5.008 4.480 -0.000 0.000 0.287 387 M C -2.003 174.353 176.300 0.093 0.000 1.183 387 M CA -0.307 55.087 55.300 0.157 0.000 0.916 387 M CB 1.847 34.538 32.600 0.153 0.000 1.701 387 M HN 0.720 nan 8.290 nan 0.000 0.470 388 C N 5.131 124.440 119.300 0.016 0.000 2.264 388 C HA 0.628 5.088 4.460 -0.000 0.000 0.324 388 C C -0.451 174.539 174.990 0.001 0.000 1.267 388 C CA -0.842 58.137 59.018 -0.066 0.000 1.618 388 C CB -0.067 27.376 27.740 -0.494 0.000 2.278 388 C HN 0.555 nan 8.230 nan 0.000 0.499 389 I N 3.360 124.034 120.570 0.175 0.000 2.382 389 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 389 I C 0.171 176.463 176.117 0.292 0.000 1.007 389 I CA -0.189 61.220 61.300 0.182 0.000 1.142 389 I CB 1.032 39.105 38.000 0.122 0.000 1.289 389 I HN 0.731 nan 8.210 nan 0.000 0.453 390 E N 4.361 124.734 120.200 0.289 0.000 2.197 390 E HA 0.364 4.713 4.350 -0.000 0.000 0.281 390 E C -0.044 176.629 176.600 0.123 0.000 0.995 390 E CA -0.417 56.140 56.400 0.263 0.000 0.808 390 E CB 1.196 31.099 29.700 0.339 0.000 1.093 390 E HN 0.649 nan 8.360 nan 0.000 0.394 391 S N 4.383 120.124 115.700 0.069 0.000 2.580 391 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 391 S C 0.374 174.988 174.600 0.023 0.000 1.329 391 S CA -0.790 57.425 58.200 0.025 0.000 1.036 391 S CB 0.563 63.761 63.200 -0.003 0.000 0.919 391 S HN 0.493 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.228 121.223 0.009 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.009 0.000 0.813 392 L CB 0.000 42.062 42.059 0.005 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502