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 1kcd_1_A DATA FIRST_RESID 3 DATA SEQUENCE cTVKSVDDAK DIAGcSAVTL NGFTVPAGNT LVLNPDKGAT VTMAGDITFA DATA SEQUENCE KTTLDGPLFT IDGTGINFVG ADHIFDGNGA LYWDGKGTNN GTHKPHPFLK DATA SEQUENCE IKGSGTYKKF EVLNSPAQAI SVGPTDAHLT LDGITVDDFA GDTKNLGHNT DATA SEQUENCE DGFDVSANNV TIQNCIVKNQ DDcIAINDGN NIRFENNQcS GGHGISIGSI DATA SEQUENCE ATGKHVSNVV IKGNTVTRSM YGVRIKAQRT ATSASVSGVT YDANTISGIA DATA SEQUENCE KYGVLISQSY PDDVGNPGTG APFSDVNFTG GATTIKVNNA ATRVTVECGN DATA SEQUENCE CSGNWNWSQL TVTGGKAGTI KSDKAKITGG QYL 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 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.087 174.090 -0.004 0.000 1.270 3 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 3 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 4 T N 1.594 116.142 114.554 -0.010 0.000 2.779 4 T HA 0.540 4.887 4.350 -0.004 0.000 0.280 4 T C -0.175 174.516 174.700 -0.014 0.000 0.987 4 T CA -0.078 62.016 62.100 -0.010 0.000 0.966 4 T CB 1.949 70.806 68.868 -0.018 0.000 0.933 4 T HN 0.010 nan 8.240 nan 0.000 0.442 5 V N 4.906 124.828 119.914 0.013 0.000 2.348 5 V HA 0.316 4.434 4.120 -0.004 0.000 0.270 5 V C 0.769 176.830 176.094 -0.055 0.000 1.037 5 V CA -0.329 61.970 62.300 -0.001 0.000 0.872 5 V CB 1.061 32.949 31.823 0.109 0.000 1.002 5 V HN 0.849 nan 8.190 nan 0.000 0.464 6 K N 2.713 122.955 120.400 -0.265 0.000 2.402 6 K HA 0.301 4.618 4.320 -0.004 0.000 0.204 6 K C 0.288 176.264 176.600 -1.040 0.000 1.056 6 K CA 0.094 56.144 56.287 -0.395 0.000 1.069 6 K CB 0.940 33.324 32.500 -0.194 0.000 0.888 6 K HN 0.758 nan 8.250 nan 0.000 0.546 7 S N -2.144 112.815 115.700 -1.235 0.000 2.615 7 S HA 0.169 4.636 4.470 -0.004 0.000 0.268 7 S C 0.736 174.969 174.600 -0.612 0.000 1.146 7 S CA -0.904 56.636 58.200 -1.101 0.000 0.818 7 S CB 1.216 64.140 63.200 -0.459 0.000 1.111 7 S HN -0.215 nan 8.310 nan 0.000 0.465 8 V N 1.271 121.041 119.914 -0.240 0.000 2.392 8 V HA -0.141 3.977 4.120 -0.004 0.000 0.249 8 V C 2.025 178.104 176.094 -0.025 0.000 1.059 8 V CA 2.429 64.737 62.300 0.012 0.000 1.051 8 V CB -0.842 31.029 31.823 0.080 0.000 0.658 8 V HN 0.906 nan 8.190 nan 0.000 0.455 9 D N -0.348 120.009 120.400 -0.072 0.000 2.183 9 D HA -0.122 4.515 4.640 -0.004 0.000 0.203 9 D C 1.873 178.140 176.300 -0.054 0.000 0.969 9 D CA 0.951 54.923 54.000 -0.048 0.000 0.842 9 D CB -0.271 40.498 40.800 -0.051 0.000 0.957 9 D HN 0.404 nan 8.370 nan 0.000 0.484 10 D N 0.409 120.749 120.400 -0.101 0.000 2.178 10 D HA -0.084 4.554 4.640 -0.004 0.000 0.201 10 D C 1.920 178.204 176.300 -0.028 0.000 0.980 10 D CA 0.833 54.785 54.000 -0.080 0.000 0.842 10 D CB -0.207 40.513 40.800 -0.133 0.000 0.948 10 D HN 0.125 nan 8.370 nan 0.000 0.472 11 A N 0.734 123.553 122.820 -0.001 0.000 2.070 11 A HA -0.189 4.128 4.320 -0.004 0.000 0.220 11 A C 1.865 179.471 177.584 0.036 0.000 1.159 11 A CA 1.175 53.245 52.037 0.056 0.000 0.656 11 A CB -0.310 18.760 19.000 0.116 0.000 0.800 11 A HN 0.193 nan 8.150 nan 0.000 0.453 12 K N -0.303 120.107 120.400 0.017 0.000 2.459 12 K HA 0.015 4.332 4.320 -0.004 0.000 0.193 12 K C -0.187 176.417 176.600 0.008 0.000 1.030 12 K CA 0.727 57.022 56.287 0.012 0.000 1.026 12 K CB 0.170 32.674 32.500 0.007 0.000 0.809 12 K HN 0.268 nan 8.250 nan 0.000 0.504 13 D N 0.788 121.191 120.400 0.004 0.000 2.501 13 D HA 0.068 4.705 4.640 -0.004 0.000 0.226 13 D C 1.026 177.329 176.300 0.006 0.000 1.198 13 D CA 0.114 54.115 54.000 0.000 0.000 0.830 13 D CB 0.326 41.120 40.800 -0.010 0.000 1.014 13 D HN 0.320 nan 8.370 nan 0.000 0.496 14 I N -2.671 117.909 120.570 0.015 0.000 3.883 14 I HA 0.362 4.530 4.170 -0.004 0.000 0.326 14 I C 0.747 176.875 176.117 0.017 0.000 1.283 14 I CA -0.455 60.857 61.300 0.019 0.000 1.161 14 I CB 0.103 38.124 38.000 0.035 0.000 1.012 14 I HN -0.251 nan 8.210 nan 0.000 0.421 15 A N 1.747 124.575 122.820 0.014 0.000 2.520 15 A HA 0.459 4.776 4.320 -0.004 0.000 0.245 15 A C 1.460 179.050 177.584 0.009 0.000 1.072 15 A CA 0.702 52.746 52.037 0.012 0.000 0.761 15 A CB -0.443 18.563 19.000 0.009 0.000 1.004 15 A HN 1.037 nan 8.150 nan 0.000 0.499 16 G N 0.786 109.591 108.800 0.010 0.000 2.194 16 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.236 16 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.236 16 G C 0.275 175.179 174.900 0.007 0.000 0.987 16 G CA 0.061 45.165 45.100 0.007 0.000 0.635 16 G HN 1.172 nan 8.290 nan 0.000 0.520 17 c N 2.743 121.348 118.600 0.009 0.000 2.373 17 c HA 0.599 5.166 4.570 -0.004 0.000 0.354 17 c C 2.076 176.171 174.090 0.008 0.000 1.249 17 c CA 0.334 56.668 56.329 0.007 0.000 1.784 17 c CB 0.384 42.899 42.510 0.009 0.000 2.408 17 c HN 0.785 nan 8.230 nan 0.000 0.542 18 S N 1.752 117.455 115.700 0.004 0.000 2.496 18 S HA 0.196 4.664 4.470 -0.004 0.000 0.224 18 S C 0.560 175.158 174.600 -0.003 0.000 0.996 18 S CA 0.499 58.701 58.200 0.003 0.000 0.927 18 S CB 0.142 63.342 63.200 0.001 0.000 0.774 18 S HN 0.966 nan 8.310 nan 0.000 0.524 19 A N 1.291 124.108 122.820 -0.007 0.000 2.375 19 A HA 0.698 5.016 4.320 -0.004 0.000 0.291 19 A C -0.779 176.796 177.584 -0.015 0.000 1.160 19 A CA -0.584 51.443 52.037 -0.016 0.000 0.747 19 A CB 1.462 20.451 19.000 -0.019 0.000 1.170 19 A HN 0.233 nan 8.150 nan 0.000 0.458 20 V N 2.126 122.028 119.914 -0.019 0.000 2.483 20 V HA 0.555 4.673 4.120 -0.004 0.000 0.295 20 V C 0.251 176.324 176.094 -0.035 0.000 1.035 20 V CA -0.268 62.026 62.300 -0.011 0.000 0.896 20 V CB 1.926 33.760 31.823 0.018 0.000 0.986 20 V HN 0.857 nan 8.190 nan 0.000 0.447 21 T N 5.867 120.406 114.554 -0.025 0.000 2.758 21 T HA 0.476 4.823 4.350 -0.004 0.000 0.285 21 T C -0.545 174.147 174.700 -0.013 0.000 0.981 21 T CA -0.195 61.880 62.100 -0.041 0.000 0.965 21 T CB 1.073 69.919 68.868 -0.035 0.000 0.927 21 T HN 0.404 nan 8.240 nan 0.000 0.448 22 L N 5.242 126.445 121.223 -0.033 0.000 2.272 22 L HA 0.489 4.827 4.340 -0.004 0.000 0.284 22 L C -0.108 176.751 176.870 -0.019 0.000 1.045 22 L CA -0.471 54.391 54.840 0.036 0.000 0.842 22 L CB -0.103 41.988 42.059 0.053 0.000 1.224 22 L HN 0.393 nan 8.230 nan 0.000 0.430 23 N N 2.274 121.018 118.700 0.075 0.000 2.381 23 N HA 0.434 5.171 4.740 -0.004 0.000 0.254 23 N C 0.126 175.665 175.510 0.049 0.000 1.264 23 N CA 0.270 53.341 53.050 0.035 0.000 0.942 23 N CB 0.725 39.255 38.487 0.072 0.000 1.190 23 N HN 0.704 nan 8.380 nan 0.000 0.495 24 G N -0.701 108.066 108.800 -0.054 0.000 2.444 24 G HA2 0.554 4.512 3.960 -0.004 0.000 0.268 24 G HA3 0.554 4.512 3.960 -0.004 0.000 0.268 24 G C -0.845 174.109 174.900 0.089 0.000 1.203 24 G CA -0.176 44.842 45.100 -0.136 0.000 0.835 24 G HN 0.507 nan 8.290 nan 0.000 0.543 25 F N -1.796 118.084 119.950 -0.117 0.000 2.900 25 F HA 0.582 5.107 4.527 -0.004 0.000 0.321 25 F C -0.586 175.140 175.800 -0.123 0.000 1.160 25 F CA -1.404 56.537 58.000 -0.098 0.000 0.890 25 F CB 0.784 39.733 39.000 -0.086 0.000 1.334 25 F HN 0.439 nan 8.300 nan 0.000 0.459 26 T N 1.768 116.396 114.554 0.123 0.000 2.795 26 T HA 0.557 4.904 4.350 -0.004 0.000 0.282 26 T C -0.658 174.083 174.700 0.067 0.000 0.980 26 T CA -0.561 61.531 62.100 -0.013 0.000 1.012 26 T CB 1.572 70.452 68.868 0.021 0.000 0.936 26 T HN 0.568 nan 8.240 nan 0.000 0.457 27 V N 7.390 127.191 119.914 -0.187 0.000 2.389 27 V HA 0.224 4.342 4.120 -0.004 0.000 0.264 27 V C -1.947 174.160 176.094 0.021 0.000 1.049 27 V CA -1.662 60.582 62.300 -0.092 0.000 0.932 27 V CB 0.365 31.941 31.823 -0.413 0.000 1.011 27 V HN 0.712 nan 8.190 nan 0.000 0.475 28 P HA 0.249 nan 4.420 nan 0.000 0.274 28 P C -0.170 177.189 177.300 0.099 0.000 1.246 28 P CA -0.293 62.850 63.100 0.072 0.000 0.795 28 P CB 0.532 32.266 31.700 0.058 0.000 1.006 29 A N 1.372 124.245 122.820 0.089 0.000 2.587 29 A HA 0.352 4.669 4.320 -0.004 0.000 0.233 29 A C 1.489 179.128 177.584 0.092 0.000 1.049 29 A CA 0.912 53.008 52.037 0.098 0.000 0.754 29 A CB -1.671 17.369 19.000 0.067 0.000 0.977 29 A HN 0.913 nan 8.150 nan 0.000 0.509 30 G N 1.772 110.636 108.800 0.106 0.000 2.148 30 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.254 30 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.254 30 G C 0.048 175.005 174.900 0.095 0.000 0.981 30 G CA 0.440 45.593 45.100 0.088 0.000 0.670 30 G HN 0.954 nan 8.290 nan 0.000 0.528 31 N N -0.170 118.606 118.700 0.126 0.000 2.328 31 N HA 0.693 5.430 4.740 -0.004 0.000 0.299 31 N C -0.173 175.449 175.510 0.187 0.000 1.179 31 N CA 0.174 53.302 53.050 0.131 0.000 0.793 31 N CB 1.996 40.555 38.487 0.120 0.000 1.366 31 N HN 0.393 nan 8.380 nan 0.000 0.493 32 T N -1.756 112.904 114.554 0.178 0.000 2.916 32 T HA 0.540 4.888 4.350 -0.004 0.000 0.292 32 T C -0.930 173.910 174.700 0.234 0.000 1.055 32 T CA -0.768 61.474 62.100 0.237 0.000 1.009 32 T CB 1.596 70.564 68.868 0.165 0.000 1.118 32 T HN 0.218 nan 8.240 nan 0.000 0.497 33 L N 2.282 123.701 121.223 0.326 0.000 2.294 33 L HA 0.735 5.073 4.340 -0.004 0.000 0.283 33 L C -1.283 175.668 176.870 0.134 0.000 1.015 33 L CA -0.635 54.401 54.840 0.328 0.000 0.831 33 L CB 1.063 43.457 42.059 0.559 0.000 1.217 33 L HN 0.681 nan 8.230 nan 0.000 0.420 34 V N 6.733 126.678 119.914 0.052 0.000 2.444 34 V HA 0.493 4.611 4.120 -0.004 0.000 0.294 34 V C -0.293 175.775 176.094 -0.043 0.000 1.022 34 V CA -0.510 61.744 62.300 -0.078 0.000 0.850 34 V CB 1.714 33.513 31.823 -0.040 0.000 0.992 34 V HN 0.582 nan 8.190 nan 0.000 0.426 35 L N 4.753 125.907 121.223 -0.116 0.000 2.325 35 L HA 0.567 4.905 4.340 -0.004 0.000 0.281 35 L C -0.221 176.641 176.870 -0.012 0.000 1.004 35 L CA -0.329 54.509 54.840 -0.004 0.000 0.823 35 L CB 1.630 43.745 42.059 0.094 0.000 1.236 35 L HN 0.628 nan 8.230 nan 0.000 0.415 36 N N 3.838 122.547 118.700 0.015 0.000 2.976 36 N HA 0.304 5.042 4.740 -0.004 0.000 0.255 36 N C -2.568 172.965 175.510 0.038 0.000 1.312 36 N CA -1.214 51.847 53.050 0.018 0.000 0.897 36 N CB 0.993 39.484 38.487 0.006 0.000 1.184 36 N HN 0.335 nan 8.380 nan 0.000 0.497 37 P HA 0.140 nan 4.420 nan 0.000 0.274 37 P C -0.427 176.901 177.300 0.046 0.000 1.237 37 P CA -0.293 62.844 63.100 0.061 0.000 0.793 37 P CB 0.702 32.453 31.700 0.085 0.000 0.977 38 D N 0.331 120.752 120.400 0.036 0.000 2.443 38 D HA -0.014 4.623 4.640 -0.004 0.000 0.234 38 D C 0.511 176.830 176.300 0.032 0.000 1.172 38 D CA 0.321 54.338 54.000 0.028 0.000 0.878 38 D CB 0.251 41.063 40.800 0.021 0.000 1.204 38 D HN 0.246 nan 8.370 nan 0.000 0.453 39 K N 0.365 120.781 120.400 0.028 0.000 2.511 39 K HA 0.154 4.472 4.320 -0.004 0.000 0.280 39 K C 1.080 177.696 176.600 0.027 0.000 1.008 39 K CA 0.770 57.075 56.287 0.030 0.000 1.050 39 K CB 0.054 32.569 32.500 0.025 0.000 0.889 39 K HN 0.593 nan 8.250 nan 0.000 0.484 40 G N 1.874 110.692 108.800 0.030 0.000 2.168 40 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.263 40 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.263 40 G C 0.187 175.096 174.900 0.016 0.000 0.977 40 G CA 0.287 45.401 45.100 0.022 0.000 0.659 40 G HN 0.936 nan 8.290 nan 0.000 0.533 41 A N -0.256 122.576 122.820 0.020 0.000 2.386 41 A HA 0.657 4.975 4.320 -0.004 0.000 0.248 41 A C 0.703 178.287 177.584 -0.001 0.000 1.082 41 A CA 1.120 53.164 52.037 0.012 0.000 0.789 41 A CB 0.436 19.449 19.000 0.023 0.000 1.025 41 A HN 0.733 nan 8.150 nan 0.000 0.490 42 T N 1.562 116.106 114.554 -0.017 0.000 2.767 42 T HA 0.484 4.831 4.350 -0.004 0.000 0.288 42 T C -0.420 174.239 174.700 -0.068 0.000 0.963 42 T CA -0.207 61.865 62.100 -0.045 0.000 1.019 42 T CB 0.864 69.704 68.868 -0.046 0.000 0.923 42 T HN 0.409 nan 8.240 nan 0.000 0.468 43 V N 4.275 124.113 119.914 -0.126 0.000 2.357 43 V HA 0.442 4.560 4.120 -0.004 0.000 0.284 43 V C 0.198 176.022 176.094 -0.449 0.000 1.018 43 V CA -0.698 61.479 62.300 -0.205 0.000 0.841 43 V CB 1.647 33.427 31.823 -0.072 0.000 0.991 43 V HN 0.945 nan 8.190 nan 0.000 0.437 44 T N 6.313 120.676 114.554 -0.319 0.000 2.786 44 T HA 0.500 4.848 4.350 -0.004 0.000 0.283 44 T C -0.180 174.351 174.700 -0.282 0.000 0.992 44 T CA -0.318 61.600 62.100 -0.303 0.000 0.954 44 T CB 1.275 70.055 68.868 -0.148 0.000 0.934 44 T HN 0.537 nan 8.240 nan 0.000 0.440 45 M N 2.761 122.178 119.600 -0.305 0.000 2.185 45 M HA 0.476 4.954 4.480 -0.004 0.000 0.357 45 M C 0.609 176.793 176.300 -0.193 0.000 1.260 45 M CA -0.179 54.989 55.300 -0.220 0.000 1.124 45 M CB 0.758 33.285 32.600 -0.121 0.000 1.600 45 M HN 0.794 nan 8.290 nan 0.000 0.467 46 A N 3.216 125.821 122.820 -0.359 0.000 2.545 46 A HA 0.616 4.933 4.320 -0.004 0.000 0.263 46 A C 0.319 177.484 177.584 -0.700 0.000 1.202 46 A CA 0.238 52.050 52.037 -0.376 0.000 0.959 46 A CB 0.263 19.171 19.000 -0.154 0.000 1.124 46 A HN 0.870 nan 8.150 nan 0.000 0.543 47 G N -0.870 107.335 108.800 -0.991 0.000 2.600 47 G HA2 0.488 4.445 3.960 -0.004 0.000 0.293 47 G HA3 0.488 4.445 3.960 -0.004 0.000 0.293 47 G C -2.271 172.310 174.900 -0.532 0.000 1.408 47 G CA -0.534 44.152 45.100 -0.690 0.000 0.782 47 G HN -0.066 nan 8.290 nan 0.000 0.482 48 D N 0.016 120.287 120.400 -0.214 0.000 2.255 48 D HA 0.491 5.129 4.640 -0.004 0.000 0.249 48 D C 0.020 176.140 176.300 -0.300 0.000 1.078 48 D CA 0.174 54.066 54.000 -0.180 0.000 0.896 48 D CB 2.034 42.819 40.800 -0.025 0.000 1.194 48 D HN 0.257 nan 8.370 nan 0.000 0.429 49 I N 1.418 121.754 120.570 -0.391 0.000 2.362 49 I HA 0.167 4.335 4.170 -0.004 0.000 0.289 49 I C 0.102 176.120 176.117 -0.164 0.000 0.994 49 I CA -0.381 60.627 61.300 -0.486 0.000 1.158 49 I CB 1.522 39.095 38.000 -0.712 0.000 1.315 49 I HN -0.001 nan 8.210 nan 0.000 0.451 50 T N 6.050 120.483 114.554 -0.202 0.000 2.824 50 T HA 0.518 4.865 4.350 -0.004 0.000 0.280 50 T C -0.582 174.085 174.700 -0.056 0.000 0.995 50 T CA -0.282 61.835 62.100 0.028 0.000 1.009 50 T CB 0.781 69.657 68.868 0.014 0.000 0.955 50 T HN 0.097 nan 8.240 nan 0.000 0.452 51 F N 2.311 122.329 119.950 0.114 0.000 2.361 51 F HA 0.577 5.101 4.527 -0.004 0.000 0.364 51 F C 0.843 176.697 175.800 0.090 0.000 1.117 51 F CA -1.104 56.979 58.000 0.138 0.000 1.071 51 F CB 0.613 39.744 39.000 0.219 0.000 1.188 51 F HN 0.663 nan 8.300 nan 0.000 0.464 52 A N 3.822 126.747 122.820 0.176 0.000 2.507 52 A HA 0.143 4.461 4.320 -0.004 0.000 0.235 52 A C 0.513 178.184 177.584 0.146 0.000 1.070 52 A CA -0.499 51.606 52.037 0.113 0.000 0.768 52 A CB 0.134 19.179 19.000 0.075 0.000 1.011 52 A HN 0.774 nan 8.150 nan 0.000 0.502 53 K N 0.382 120.810 120.400 0.046 0.000 2.484 53 K HA 0.201 4.519 4.320 -0.004 0.000 0.280 53 K C -0.008 176.656 176.600 0.107 0.000 1.013 53 K CA 0.849 57.138 56.287 0.004 0.000 1.029 53 K CB 0.154 32.514 32.500 -0.232 0.000 0.902 53 K HN 0.735 nan 8.250 nan 0.000 0.481 54 T N 1.174 115.881 114.554 0.254 0.000 2.896 54 T HA 0.221 4.568 4.350 -0.004 0.000 0.297 54 T C 0.635 175.495 174.700 0.266 0.000 1.108 54 T CA -0.461 61.776 62.100 0.229 0.000 1.004 54 T CB 1.452 70.469 68.868 0.249 0.000 1.159 54 T HN 0.724 nan 8.240 nan 0.000 0.499 55 T N 1.339 115.984 114.554 0.153 0.000 3.086 55 T HA 0.381 4.728 4.350 -0.004 0.000 0.250 55 T C 0.892 175.590 174.700 -0.002 0.000 1.074 55 T CA -0.193 61.947 62.100 0.067 0.000 0.988 55 T CB -0.353 68.507 68.868 -0.014 0.000 0.988 55 T HN 0.421 nan 8.240 nan 0.000 0.530 56 L N 2.196 123.486 121.223 0.111 0.000 2.467 56 L HA 0.304 4.642 4.340 -0.004 0.000 0.270 56 L C 0.242 177.247 176.870 0.225 0.000 1.205 56 L CA -0.571 54.331 54.840 0.104 0.000 0.828 56 L CB 0.218 42.349 42.059 0.120 0.000 1.101 56 L HN 0.167 nan 8.230 nan 0.000 0.479 57 D N 1.084 121.572 120.400 0.147 0.000 2.362 57 D HA 0.217 4.854 4.640 -0.004 0.000 0.242 57 D C 0.381 176.715 176.300 0.056 0.000 1.132 57 D CA 0.099 54.192 54.000 0.155 0.000 0.907 57 D CB 1.106 41.943 40.800 0.061 0.000 1.195 57 D HN 0.626 nan 8.370 nan 0.000 0.429 58 G N 0.698 109.475 108.800 -0.038 0.000 2.651 58 G HA2 0.367 4.325 3.960 -0.004 0.000 0.260 58 G HA3 0.367 4.325 3.960 -0.004 0.000 0.260 58 G C -2.276 172.587 174.900 -0.063 0.000 1.216 58 G CA -0.791 44.283 45.100 -0.042 0.000 0.913 58 G HN 0.322 nan 8.290 nan 0.000 0.535 59 P HA 0.172 nan 4.420 nan 0.000 0.275 59 P C 0.642 177.968 177.300 0.043 0.000 1.227 59 P CA -0.305 62.784 63.100 -0.018 0.000 0.781 59 P CB 1.469 33.134 31.700 -0.058 0.000 0.906 60 L N 1.015 122.296 121.223 0.097 0.000 2.375 60 L HA 0.189 4.527 4.340 -0.004 0.000 0.215 60 L C 0.864 177.929 176.870 0.326 0.000 1.108 60 L CA 0.710 55.680 54.840 0.218 0.000 0.830 60 L CB -0.203 41.993 42.059 0.229 0.000 0.959 60 L HN 0.320 nan 8.230 nan 0.000 0.457 61 F N 0.100 120.020 119.950 -0.049 0.000 2.539 61 F HA 0.487 5.011 4.527 -0.004 0.000 0.318 61 F C -0.683 175.039 175.800 -0.130 0.000 1.135 61 F CA -0.440 57.536 58.000 -0.040 0.000 0.915 61 F CB 1.783 40.644 39.000 -0.230 0.000 1.176 61 F HN -0.368 nan 8.300 nan 0.000 0.440 62 T N 7.695 121.818 114.554 -0.717 0.000 2.881 62 T HA 0.547 4.895 4.350 -0.004 0.000 0.290 62 T C -1.289 172.937 174.700 -0.791 0.000 1.000 62 T CA -0.457 61.294 62.100 -0.583 0.000 0.978 62 T CB 1.443 70.146 68.868 -0.275 0.000 0.997 62 T HN 0.651 nan 8.240 nan 0.000 0.443 63 I N 2.723 122.944 120.570 -0.581 0.000 2.498 63 I HA 0.632 4.799 4.170 -0.004 0.000 0.290 63 I C -1.686 174.361 176.117 -0.115 0.000 1.032 63 I CA -0.525 60.596 61.300 -0.299 0.000 1.073 63 I CB 1.611 39.548 38.000 -0.105 0.000 1.251 63 I HN 0.495 nan 8.210 nan 0.000 0.426 64 D N 5.192 125.569 120.400 -0.037 0.000 2.855 64 D HA 0.750 5.387 4.640 -0.004 0.000 0.241 64 D C -0.814 175.512 176.300 0.043 0.000 1.277 64 D CA -0.049 53.948 54.000 -0.004 0.000 0.918 64 D CB 1.965 42.742 40.800 -0.038 0.000 1.462 64 D HN 0.862 nan 8.370 nan 0.000 0.559 65 G N 0.982 109.828 108.800 0.077 0.000 2.495 65 G HA2 0.491 4.449 3.960 -0.004 0.000 0.294 65 G HA3 0.491 4.449 3.960 -0.004 0.000 0.294 65 G C -1.352 173.601 174.900 0.087 0.000 1.397 65 G CA -0.670 44.477 45.100 0.078 0.000 0.790 65 G HN 0.283 nan 8.290 nan 0.000 0.486 66 T N 0.265 114.861 114.554 0.070 0.000 2.779 66 T HA 0.535 4.883 4.350 -0.004 0.000 0.280 66 T C 1.029 175.769 174.700 0.068 0.000 0.987 66 T CA 1.011 63.150 62.100 0.065 0.000 0.966 66 T CB 1.118 70.013 68.868 0.045 0.000 0.933 66 T HN 2.220 nan 8.240 nan 0.000 0.442 67 G N 3.320 112.168 108.800 0.079 0.000 2.221 67 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.265 67 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.265 67 G C 0.162 175.095 174.900 0.055 0.000 1.041 67 G CA -0.546 44.594 45.100 0.067 0.000 0.807 67 G HN 0.640 nan 8.290 nan 0.000 0.502 68 I N 0.416 121.029 120.570 0.071 0.000 2.588 68 I HA 0.186 4.353 4.170 -0.004 0.000 0.283 68 I C 0.570 176.648 176.117 -0.065 0.000 1.119 68 I CA -0.902 60.411 61.300 0.021 0.000 1.419 68 I CB 1.016 39.055 38.000 0.066 0.000 1.394 68 I HN 0.240 nan 8.210 nan 0.000 0.562 69 N N 6.049 124.709 118.700 -0.067 0.000 2.558 69 N HA 0.239 4.977 4.740 -0.004 0.000 0.242 69 N C -1.371 174.081 175.510 -0.097 0.000 0.979 69 N CA -0.340 52.665 53.050 -0.075 0.000 0.931 69 N CB 0.392 38.859 38.487 -0.033 0.000 1.122 69 N HN 0.340 nan 8.380 nan 0.000 0.508 70 F N 4.379 124.132 119.950 -0.328 0.000 2.388 70 F HA 0.491 5.016 4.527 -0.004 0.000 0.358 70 F C -0.758 175.043 175.800 0.002 0.000 1.122 70 F CA -0.759 57.112 58.000 -0.214 0.000 1.056 70 F CB 0.943 39.660 39.000 -0.471 0.000 1.155 70 F HN 0.133 nan 8.300 nan 0.000 0.461 71 V N 7.180 126.951 119.914 -0.239 0.000 2.293 71 V HA 0.283 4.400 4.120 -0.004 0.000 0.275 71 V C 0.888 176.948 176.094 -0.056 0.000 1.021 71 V CA -0.011 62.259 62.300 -0.049 0.000 0.815 71 V CB 0.781 32.556 31.823 -0.079 0.000 1.025 71 V HN 1.009 nan 8.190 nan 0.000 0.448 72 G N 3.463 112.431 108.800 0.279 0.000 2.551 72 G HA2 0.201 4.159 3.960 -0.004 0.000 0.216 72 G HA3 0.201 4.159 3.960 -0.004 0.000 0.216 72 G C 1.138 176.199 174.900 0.269 0.000 1.137 72 G CA 0.573 45.918 45.100 0.408 0.000 0.798 72 G HN 1.419 nan 8.290 nan 0.000 0.536 73 A N 0.490 123.405 122.820 0.159 0.000 2.783 73 A HA -0.146 4.172 4.320 -0.004 0.000 0.292 73 A C 1.031 178.547 177.584 -0.113 0.000 1.495 73 A CA 1.392 53.464 52.037 0.058 0.000 0.787 73 A CB -1.818 17.256 19.000 0.123 0.000 1.017 73 A HN 0.752 nan 8.150 nan 0.000 0.516 74 D N -2.191 118.204 120.400 -0.009 0.000 3.076 74 D HA -0.171 4.466 4.640 -0.004 0.000 0.218 74 D C 0.215 176.438 176.300 -0.128 0.000 1.156 74 D CA 1.807 55.773 54.000 -0.056 0.000 0.921 74 D CB -1.554 39.184 40.800 -0.103 0.000 1.113 74 D HN 0.924 nan 8.370 nan 0.000 0.418 75 H N -0.430 118.697 119.070 0.095 0.000 2.581 75 H HA 0.515 5.069 4.556 -0.004 0.000 0.369 75 H C 1.127 176.483 175.328 0.046 0.000 1.351 75 H CA 0.168 56.227 56.048 0.018 0.000 1.434 75 H CB 0.857 30.570 29.762 -0.082 0.000 1.558 75 H HN 0.064 nan 8.280 nan 0.000 0.608 76 I N 1.178 121.805 120.570 0.096 0.000 2.509 76 I HA 0.134 4.302 4.170 -0.004 0.000 0.293 76 I C -0.691 175.380 176.117 -0.076 0.000 1.020 76 I CA -0.520 60.837 61.300 0.095 0.000 1.088 76 I CB 1.361 39.434 38.000 0.122 0.000 1.267 76 I HN 0.218 nan 8.210 nan 0.000 0.430 77 F N 3.692 123.712 119.950 0.117 0.000 2.371 77 F HA 0.252 4.777 4.527 -0.004 0.000 0.363 77 F C 0.271 176.285 175.800 0.358 0.000 1.122 77 F CA -0.479 57.603 58.000 0.137 0.000 1.129 77 F CB 0.667 39.541 39.000 -0.211 0.000 1.173 77 F HN 0.331 nan 8.300 nan 0.000 0.489 78 D N 2.698 123.432 120.400 0.556 0.000 2.373 78 D HA 0.242 4.879 4.640 -0.004 0.000 0.227 78 D C 0.916 177.437 176.300 0.367 0.000 1.091 78 D CA -0.302 53.931 54.000 0.387 0.000 0.840 78 D CB 1.685 42.618 40.800 0.222 0.000 1.060 78 D HN 0.683 nan 8.370 nan 0.000 0.502 79 G N 2.946 111.739 108.800 -0.012 0.000 2.985 79 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.209 79 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.209 79 G C 0.757 175.488 174.900 -0.281 0.000 1.165 79 G CA -0.375 44.301 45.100 -0.706 0.000 0.776 79 G HN 0.687 nan 8.290 nan 0.000 0.541 80 N N -0.294 118.338 118.700 -0.112 0.000 2.735 80 N HA -0.166 4.572 4.740 -0.004 0.000 0.248 80 N C 1.614 176.984 175.510 -0.234 0.000 1.083 80 N CA 0.820 53.804 53.050 -0.111 0.000 0.703 80 N CB -1.209 37.270 38.487 -0.013 0.000 1.005 80 N HN 0.422 nan 8.380 nan 0.000 0.550 81 G N 0.068 108.575 108.800 -0.488 0.000 2.450 81 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.220 81 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.220 81 G C 1.523 175.386 174.900 -1.728 0.000 1.130 81 G CA 1.262 45.767 45.100 -0.991 0.000 0.760 81 G HN 0.571 nan 8.290 nan 0.000 0.557 82 A N 0.396 122.324 122.820 -1.487 0.000 2.125 82 A HA 0.174 4.491 4.320 -0.004 0.000 0.219 82 A C 2.236 179.573 177.584 -0.411 0.000 1.156 82 A CA 0.762 52.292 52.037 -0.845 0.000 0.671 82 A CB -0.249 18.558 19.000 -0.321 0.000 0.794 82 A HN 0.388 nan 8.150 nan 0.000 0.459 83 L N -2.311 118.655 121.223 -0.427 0.000 2.478 83 L HA -0.080 4.257 4.340 -0.004 0.000 0.223 83 L C 1.756 178.349 176.870 -0.462 0.000 1.140 83 L CA 0.841 55.431 54.840 -0.417 0.000 0.842 83 L CB -0.352 41.387 42.059 -0.534 0.000 0.953 83 L HN 0.569 nan 8.230 nan 0.000 0.452 84 Y N -3.111 117.021 120.300 -0.281 0.000 2.589 84 Y HA 0.128 4.676 4.550 -0.004 0.000 0.271 84 Y C 0.846 176.757 175.900 0.017 0.000 1.107 84 Y CA -1.139 56.883 58.100 -0.130 0.000 1.273 84 Y CB 0.068 38.442 38.460 -0.144 0.000 1.266 84 Y HN -0.020 nan 8.280 nan 0.000 0.504 85 W N 4.070 125.455 121.300 0.142 0.000 2.343 85 W HA 0.084 4.742 4.660 -0.004 0.000 0.337 85 W C 0.270 176.814 176.519 0.041 0.000 1.320 85 W CA -0.009 57.377 57.345 0.068 0.000 1.290 85 W CB 0.096 29.579 29.460 0.038 0.000 1.206 85 W HN 0.347 nan 8.180 nan 0.000 0.565 86 D N -0.168 120.384 120.400 0.253 0.000 2.602 86 D HA 0.167 4.805 4.640 -0.004 0.000 0.265 86 D C 1.338 177.676 176.300 0.064 0.000 1.454 86 D CA 0.113 54.192 54.000 0.132 0.000 0.795 86 D CB -0.047 40.815 40.800 0.104 0.000 1.140 86 D HN 0.586 nan 8.370 nan 0.000 0.486 87 G N 1.162 109.989 108.800 0.045 0.000 2.199 87 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.254 87 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.254 87 G C 0.948 175.776 174.900 -0.120 0.000 0.982 87 G CA 0.540 45.609 45.100 -0.051 0.000 0.632 87 G HN 0.445 nan 8.290 nan 0.000 0.529 88 K N 0.179 120.556 120.400 -0.039 0.000 2.402 88 K HA 0.447 4.765 4.320 -0.004 0.000 0.203 88 K C 1.766 178.388 176.600 0.036 0.000 1.077 88 K CA 0.429 56.684 56.287 -0.053 0.000 1.051 88 K CB 1.037 33.532 32.500 -0.008 0.000 0.907 88 K HN 1.179 nan 8.250 nan 0.000 0.554 89 G N 1.870 110.730 108.800 0.100 0.000 2.582 89 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.288 89 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.288 89 G C 0.748 175.663 174.900 0.025 0.000 1.247 89 G CA 0.947 46.117 45.100 0.116 0.000 0.972 89 G HN 0.292 nan 8.290 nan 0.000 0.557 90 T N -1.523 113.001 114.554 -0.049 0.000 3.188 90 T HA 0.216 4.564 4.350 -0.004 0.000 0.250 90 T C 1.539 176.227 174.700 -0.021 0.000 1.077 90 T CA 1.057 63.086 62.100 -0.119 0.000 0.967 90 T CB 0.038 68.677 68.868 -0.381 0.000 1.006 90 T HN 0.423 nan 8.240 nan 0.000 0.552 91 N N 1.522 120.242 118.700 0.032 0.000 2.395 91 N HA 0.151 4.889 4.740 -0.004 0.000 0.175 91 N C 0.493 176.025 175.510 0.036 0.000 1.029 91 N CA 0.423 53.498 53.050 0.041 0.000 0.897 91 N CB 0.035 38.557 38.487 0.059 0.000 0.991 91 N HN 0.442 nan 8.380 nan 0.000 0.441 92 N N -1.771 116.950 118.700 0.035 0.000 3.441 92 N HA 0.317 5.055 4.740 -0.004 0.000 0.313 92 N C 0.036 175.575 175.510 0.048 0.000 1.526 92 N CA 0.556 53.630 53.050 0.039 0.000 0.871 92 N CB 0.811 39.313 38.487 0.025 0.000 1.779 92 N HN 0.206 nan 8.380 nan 0.000 0.529 93 G N 0.050 108.881 108.800 0.050 0.000 2.525 93 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.248 93 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.248 93 G C -0.189 174.764 174.900 0.088 0.000 1.238 93 G CA 0.401 45.537 45.100 0.060 0.000 0.926 93 G HN 1.185 nan 8.290 nan 0.000 0.574 94 T N -1.746 112.871 114.554 0.105 0.000 2.903 94 T HA 0.407 4.755 4.350 -0.004 0.000 0.314 94 T C 0.529 175.337 174.700 0.181 0.000 1.078 94 T CA 0.798 62.986 62.100 0.146 0.000 1.114 94 T CB 1.133 70.094 68.868 0.155 0.000 0.987 94 T HN 1.396 nan 8.240 nan 0.000 0.548 95 H N 1.731 120.876 119.070 0.126 0.000 2.964 95 H HA 0.264 4.818 4.556 -0.004 0.000 0.328 95 H C -0.261 175.158 175.328 0.153 0.000 1.030 95 H CA 0.060 56.186 56.048 0.130 0.000 1.445 95 H CB 0.424 30.257 29.762 0.119 0.000 1.449 95 H HN 0.394 nan 8.280 nan 0.000 0.581 96 K N 6.939 127.071 120.400 -0.447 0.000 2.425 96 K HA 0.269 4.587 4.320 -0.004 0.000 0.259 96 K C -2.796 173.453 176.600 -0.584 0.000 0.978 96 K CA -2.344 53.683 56.287 -0.434 0.000 0.883 96 K CB 1.301 33.682 32.500 -0.198 0.000 1.110 96 K HN 0.563 nan 8.250 nan 0.000 0.436 97 P HA 0.005 nan 4.420 nan 0.000 0.262 97 P C -0.863 176.347 177.300 -0.151 0.000 1.199 97 P CA 0.334 63.257 63.100 -0.295 0.000 0.763 97 P CB 0.038 31.620 31.700 -0.197 0.000 0.790 98 H N 2.105 121.075 119.070 -0.165 0.000 3.046 98 H HA 0.613 5.167 4.556 -0.004 0.000 0.361 98 H C -3.021 172.276 175.328 -0.052 0.000 1.235 98 H CA -2.543 53.442 56.048 -0.106 0.000 1.146 98 H CB 0.733 30.423 29.762 -0.120 0.000 1.859 98 H HN 0.114 nan 8.280 nan 0.000 0.548 99 P HA -0.070 nan 4.420 nan 0.000 0.271 99 P C 0.274 177.611 177.300 0.062 0.000 1.244 99 P CA -0.373 62.759 63.100 0.053 0.000 0.793 99 P CB 1.033 32.734 31.700 0.002 0.000 0.984 100 F N 0.758 120.625 119.950 -0.139 0.000 2.074 100 F HA 0.081 4.606 4.527 -0.004 0.000 0.293 100 F C 0.589 176.259 175.800 -0.217 0.000 1.116 100 F CA 1.143 59.012 58.000 -0.219 0.000 1.212 100 F CB -0.838 38.016 39.000 -0.243 0.000 0.998 100 F HN 0.020 nan 8.300 nan 0.000 0.471 101 L N 0.726 121.770 121.223 -0.298 0.000 2.331 101 L HA 0.383 4.720 4.340 -0.004 0.000 0.275 101 L C -0.696 176.071 176.870 -0.172 0.000 1.022 101 L CA -0.523 54.123 54.840 -0.324 0.000 0.812 101 L CB 1.473 43.244 42.059 -0.480 0.000 1.257 101 L HN -0.052 nan 8.230 nan 0.000 0.435 102 K N 2.837 123.143 120.400 -0.158 0.000 2.426 102 K HA 0.703 5.021 4.320 -0.004 0.000 0.254 102 K C -1.568 174.912 176.600 -0.200 0.000 0.936 102 K CA -0.166 56.028 56.287 -0.154 0.000 0.801 102 K CB 0.974 33.392 32.500 -0.136 0.000 1.139 102 K HN 0.493 nan 8.250 nan 0.000 0.424 103 I N 3.875 124.327 120.570 -0.197 0.000 2.418 103 I HA 0.420 4.587 4.170 -0.004 0.000 0.287 103 I C -0.477 175.529 176.117 -0.185 0.000 1.008 103 I CA -0.855 60.284 61.300 -0.268 0.000 1.104 103 I CB 1.911 39.641 38.000 -0.450 0.000 1.264 103 I HN 0.539 nan 8.210 nan 0.000 0.438 104 K N 4.271 124.592 120.400 -0.132 0.000 2.385 104 K HA 0.827 5.145 4.320 -0.004 0.000 0.248 104 K C 0.193 176.783 176.600 -0.016 0.000 0.955 104 K CA 0.125 56.369 56.287 -0.072 0.000 0.816 104 K CB 2.212 34.675 32.500 -0.061 0.000 1.250 104 K HN 0.763 nan 8.250 nan 0.000 0.434 105 G N 0.983 109.781 108.800 -0.003 0.000 2.826 105 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.233 105 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.233 105 G C -0.885 174.046 174.900 0.052 0.000 1.296 105 G CA -0.059 45.060 45.100 0.031 0.000 1.001 105 G HN 1.342 nan 8.290 nan 0.000 0.576 106 S N -1.115 114.649 115.700 0.107 0.000 2.615 106 S HA 1.014 5.482 4.470 -0.004 0.000 0.269 106 S C 0.314 175.036 174.600 0.204 0.000 1.161 106 S CA 0.711 58.988 58.200 0.128 0.000 0.817 106 S CB 1.511 64.766 63.200 0.091 0.000 1.131 106 S HN 3.029 nan 8.310 nan 0.000 0.467 107 G N -0.062 108.860 108.800 0.203 0.000 2.250 107 G HA2 0.351 4.309 3.960 -0.004 0.000 0.252 107 G HA3 0.351 4.309 3.960 -0.004 0.000 0.252 107 G C -1.176 173.861 174.900 0.228 0.000 1.325 107 G CA -0.131 45.078 45.100 0.181 0.000 1.091 107 G HN 1.402 nan 8.290 nan 0.000 0.476 108 T N 0.529 115.172 114.554 0.148 0.000 3.011 108 T HA 0.611 4.959 4.350 -0.004 0.000 0.303 108 T C -1.749 173.018 174.700 0.110 0.000 0.997 108 T CA -0.189 62.018 62.100 0.178 0.000 1.007 108 T CB 1.344 70.274 68.868 0.103 0.000 1.017 108 T HN 0.534 nan 8.240 nan 0.000 0.443 109 Y N 2.310 122.743 120.300 0.221 0.000 2.328 109 Y HA 0.577 5.125 4.550 -0.004 0.000 0.336 109 Y C 0.470 176.546 175.900 0.292 0.000 0.960 109 Y CA -0.882 57.431 58.100 0.356 0.000 1.134 109 Y CB 1.485 40.139 38.460 0.323 0.000 1.166 109 Y HN 0.336 nan 8.280 nan 0.000 0.464 110 K N 2.733 123.418 120.400 0.475 0.000 2.422 110 K HA 0.407 4.725 4.320 -0.004 0.000 0.251 110 K C -0.751 176.040 176.600 0.318 0.000 0.933 110 K CA -1.227 55.225 56.287 0.275 0.000 0.798 110 K CB 1.838 34.448 32.500 0.183 0.000 1.238 110 K HN 0.364 nan 8.250 nan 0.000 0.428 111 K N 1.657 122.127 120.400 0.116 0.000 3.419 111 K HA -0.185 4.132 4.320 -0.004 0.000 0.272 111 K C -0.980 175.783 176.600 0.272 0.000 0.973 111 K CA 0.949 57.307 56.287 0.118 0.000 0.749 111 K CB -1.686 30.884 32.500 0.118 0.000 1.403 111 K HN 0.636 nan 8.250 nan 0.000 0.456 112 F N -1.633 118.450 119.950 0.223 0.000 2.650 112 F HA 0.705 5.230 4.527 -0.004 0.000 0.320 112 F C -0.217 175.702 175.800 0.197 0.000 1.091 112 F CA -1.493 56.650 58.000 0.238 0.000 0.962 112 F CB 1.427 40.664 39.000 0.396 0.000 1.363 112 F HN 0.010 nan 8.300 nan 0.000 0.482 113 E N 1.070 121.550 120.200 0.468 0.000 2.222 113 E HA 0.617 4.964 4.350 -0.004 0.000 0.267 113 E C -1.964 174.898 176.600 0.437 0.000 0.884 113 E CA -1.006 55.574 56.400 0.301 0.000 0.764 113 E CB 2.341 32.160 29.700 0.198 0.000 1.169 113 E HN 0.661 nan 8.360 nan 0.000 0.413 114 V N 5.394 125.493 119.914 0.309 0.000 2.350 114 V HA 0.269 4.387 4.120 -0.004 0.000 0.276 114 V C -0.426 175.830 176.094 0.270 0.000 1.028 114 V CA -0.654 61.830 62.300 0.306 0.000 0.860 114 V CB 1.009 32.929 31.823 0.161 0.000 0.990 114 V HN 0.570 nan 8.190 nan 0.000 0.453 115 L N 6.198 127.610 121.223 0.315 0.000 2.296 115 L HA 0.621 4.959 4.340 -0.004 0.000 0.286 115 L C 0.274 177.279 176.870 0.225 0.000 1.023 115 L CA 0.149 55.134 54.840 0.243 0.000 0.812 115 L CB 0.943 43.127 42.059 0.209 0.000 1.223 115 L HN 0.697 nan 8.230 nan 0.000 0.421 116 N N 2.117 120.961 118.700 0.239 0.000 2.671 116 N HA -0.193 4.544 4.740 -0.004 0.000 0.261 116 N C -0.401 175.148 175.510 0.066 0.000 1.053 116 N CA 1.179 54.384 53.050 0.258 0.000 0.732 116 N CB -1.208 37.328 38.487 0.083 0.000 0.887 116 N HN 0.845 nan 8.380 nan 0.000 0.546 117 S N -1.084 114.693 115.700 0.128 0.000 2.568 117 S HA 0.271 4.739 4.470 -0.004 0.000 0.282 117 S C -1.087 173.504 174.600 -0.014 0.000 1.338 117 S CA -0.924 57.220 58.200 -0.094 0.000 1.045 117 S CB 1.518 64.774 63.200 0.094 0.000 0.873 117 S HN 0.022 nan 8.310 nan 0.000 0.516 118 P HA 0.020 nan 4.420 nan 0.000 0.215 118 P C 0.673 178.027 177.300 0.091 0.000 1.153 118 P CA 2.138 65.076 63.100 -0.270 0.000 0.853 118 P CB 0.076 31.270 31.700 -0.844 0.000 0.788 119 A N -2.672 120.137 122.820 -0.018 0.000 2.588 119 A HA 0.338 4.656 4.320 -0.004 0.000 0.172 119 A C -0.815 176.741 177.584 -0.047 0.000 1.149 119 A CA -0.261 51.756 52.037 -0.032 0.000 1.987 119 A CB -0.549 18.367 19.000 -0.140 0.000 2.500 119 A HN -0.131 nan 8.150 nan 0.000 0.982 120 Q N 0.503 120.264 119.800 -0.066 0.000 2.300 120 Q HA 0.513 4.851 4.340 -0.004 0.000 0.280 120 Q C 0.819 176.815 176.000 -0.007 0.000 1.033 120 Q CA 0.560 56.332 55.803 -0.052 0.000 0.903 120 Q CB 1.142 29.864 28.738 -0.026 0.000 1.195 120 Q HN 0.750 nan 8.270 nan 0.000 0.386 121 A N 3.913 126.703 122.820 -0.051 0.000 1.864 121 A HA 0.194 4.511 4.320 -0.004 0.000 0.213 121 A C 0.336 177.868 177.584 -0.086 0.000 1.266 121 A CA 0.644 52.666 52.037 -0.024 0.000 0.612 121 A CB 0.311 19.254 19.000 -0.096 0.000 0.940 121 A HN 0.694 nan 8.150 nan 0.000 0.463 122 I N 0.306 120.765 120.570 -0.185 0.000 2.410 122 I HA 0.287 4.455 4.170 -0.004 0.000 0.286 122 I C -0.360 175.715 176.117 -0.069 0.000 1.009 122 I CA -0.306 60.900 61.300 -0.158 0.000 1.111 122 I CB 1.969 39.843 38.000 -0.209 0.000 1.262 122 I HN 0.179 nan 8.210 nan 0.000 0.443 123 S N 5.805 121.468 115.700 -0.061 0.000 2.480 123 S HA 0.603 5.071 4.470 -0.004 0.000 0.286 123 S C -0.587 173.985 174.600 -0.046 0.000 1.180 123 S CA -0.443 57.734 58.200 -0.039 0.000 1.075 123 S CB 0.887 64.059 63.200 -0.046 0.000 0.996 123 S HN 0.341 nan 8.310 nan 0.000 0.487 124 V N 4.796 124.694 119.914 -0.026 0.000 2.409 124 V HA 0.890 5.008 4.120 -0.004 0.000 0.291 124 V C 0.663 176.722 176.094 -0.058 0.000 1.020 124 V CA 0.351 62.623 62.300 -0.047 0.000 0.848 124 V CB 0.464 32.278 31.823 -0.016 0.000 0.990 124 V HN 1.313 nan 8.190 nan 0.000 0.430 125 G N 6.253 115.010 108.800 -0.072 0.000 2.392 125 G HA2 0.082 4.040 3.960 -0.004 0.000 0.677 125 G HA3 0.082 4.040 3.960 -0.004 0.000 0.677 125 G C -3.391 171.476 174.900 -0.056 0.000 1.334 125 G CA -0.730 44.333 45.100 -0.062 0.000 0.961 125 G HN 0.595 nan 8.290 nan 0.000 0.616 126 P HA 0.467 nan 4.420 nan 0.000 0.276 126 P C 0.307 177.583 177.300 -0.041 0.000 1.261 126 P CA 0.177 63.252 63.100 -0.041 0.000 0.800 126 P CB 0.979 32.661 31.700 -0.030 0.000 1.066 127 T N -3.062 111.467 114.554 -0.041 0.000 2.950 127 T HA 0.450 4.798 4.350 -0.004 0.000 0.288 127 T C 0.300 174.988 174.700 -0.019 0.000 1.035 127 T CA -0.521 61.559 62.100 -0.034 0.000 1.028 127 T CB 1.105 69.937 68.868 -0.059 0.000 1.109 127 T HN 0.447 nan 8.240 nan 0.000 0.514 128 D N -0.811 119.587 120.400 -0.003 0.000 2.500 128 D HA 0.500 5.138 4.640 -0.004 0.000 0.217 128 D C 0.387 176.696 176.300 0.015 0.000 1.159 128 D CA -0.168 53.836 54.000 0.006 0.000 0.828 128 D CB 0.181 40.988 40.800 0.012 0.000 1.039 128 D HN 0.889 nan 8.370 nan 0.000 0.512 129 A N -0.510 122.320 122.820 0.017 0.000 2.526 129 A HA 0.408 4.725 4.320 -0.004 0.000 0.306 129 A C -1.546 176.063 177.584 0.042 0.000 1.088 129 A CA -0.927 51.134 52.037 0.041 0.000 0.600 129 A CB 0.033 19.068 19.000 0.059 0.000 1.423 129 A HN 0.153 nan 8.150 nan 0.000 0.582 130 H N -0.657 118.426 119.070 0.021 0.000 2.815 130 H HA 0.487 5.040 4.556 -0.004 0.000 0.350 130 H C -0.650 174.704 175.328 0.044 0.000 1.080 130 H CA 0.909 56.970 56.048 0.022 0.000 1.433 130 H CB 0.757 30.529 29.762 0.016 0.000 1.432 130 H HN 0.635 nan 8.280 nan 0.000 0.592 131 L N 4.341 125.501 121.223 -0.104 0.000 2.349 131 L HA 0.396 4.734 4.340 -0.004 0.000 0.278 131 L C -0.930 176.006 176.870 0.109 0.000 0.996 131 L CA -0.127 54.747 54.840 0.056 0.000 0.825 131 L CB 1.837 43.885 42.059 -0.018 0.000 1.243 131 L HN 0.654 nan 8.230 nan 0.000 0.412 132 T N 6.281 120.966 114.554 0.217 0.000 2.792 132 T HA 0.593 4.940 4.350 -0.004 0.000 0.280 132 T C -0.526 174.277 174.700 0.172 0.000 0.990 132 T CA -0.332 61.876 62.100 0.179 0.000 0.960 132 T CB 0.948 69.923 68.868 0.177 0.000 0.939 132 T HN 0.420 nan 8.240 nan 0.000 0.439 133 L N 3.513 124.776 121.223 0.067 0.000 2.305 133 L HA 0.605 4.942 4.340 -0.004 0.000 0.284 133 L C -0.464 176.394 176.870 -0.020 0.000 1.013 133 L CA -0.799 54.072 54.840 0.053 0.000 0.819 133 L CB 1.306 43.344 42.059 -0.034 0.000 1.227 133 L HN 0.535 nan 8.230 nan 0.000 0.417 134 D N 2.567 122.976 120.400 0.016 0.000 2.686 134 D HA 0.420 5.058 4.640 -0.004 0.000 0.249 134 D C 0.608 176.891 176.300 -0.027 0.000 1.260 134 D CA 0.215 54.203 54.000 -0.018 0.000 0.910 134 D CB 2.095 42.906 40.800 0.018 0.000 1.323 134 D HN 0.726 nan 8.370 nan 0.000 0.561 135 G N 3.448 112.215 108.800 -0.054 0.000 2.182 135 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.248 135 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.248 135 G C 0.051 174.905 174.900 -0.077 0.000 1.042 135 G CA -0.090 44.983 45.100 -0.045 0.000 0.775 135 G HN 0.435 nan 8.290 nan 0.000 0.501 136 I N 1.027 121.533 120.570 -0.106 0.000 2.385 136 I HA 0.459 4.627 4.170 -0.004 0.000 0.294 136 I C 0.765 176.865 176.117 -0.028 0.000 0.988 136 I CA -0.590 60.587 61.300 -0.205 0.000 1.265 136 I CB 1.244 39.062 38.000 -0.304 0.000 1.388 136 I HN 0.011 nan 8.210 nan 0.000 0.480 137 T N 5.607 120.138 114.554 -0.037 0.000 2.771 137 T HA 0.448 4.795 4.350 -0.004 0.000 0.281 137 T C -0.061 174.653 174.700 0.024 0.000 0.982 137 T CA -0.400 61.715 62.100 0.026 0.000 0.978 137 T CB 1.472 70.364 68.868 0.040 0.000 0.930 137 T HN 0.227 nan 8.240 nan 0.000 0.447 138 V N 4.122 124.040 119.914 0.006 0.000 2.288 138 V HA 0.246 4.363 4.120 -0.004 0.000 0.266 138 V C 0.021 176.147 176.094 0.054 0.000 1.048 138 V CA -0.725 61.566 62.300 -0.015 0.000 0.842 138 V CB 0.881 32.609 31.823 -0.158 0.000 1.064 138 V HN 0.800 nan 8.190 nan 0.000 0.472 139 D N 3.595 124.058 120.400 0.105 0.000 2.485 139 D HA 0.223 4.860 4.640 -0.004 0.000 0.221 139 D C 0.022 176.432 176.300 0.184 0.000 1.112 139 D CA -0.290 53.794 54.000 0.140 0.000 0.911 139 D CB 1.061 41.944 40.800 0.139 0.000 1.019 139 D HN 0.423 nan 8.370 nan 0.000 0.516 140 D N 2.857 123.353 120.400 0.160 0.000 2.525 140 D HA 0.002 4.640 4.640 -0.004 0.000 0.229 140 D C 1.313 177.668 176.300 0.093 0.000 1.202 140 D CA -0.352 53.739 54.000 0.152 0.000 0.828 140 D CB -0.224 40.602 40.800 0.044 0.000 1.008 140 D HN 0.398 nan 8.370 nan 0.000 0.493 141 F N 2.322 122.293 119.950 0.035 0.000 2.202 141 F HA -0.206 4.318 4.527 -0.004 0.000 0.301 141 F C 2.097 177.906 175.800 0.015 0.000 1.082 141 F CA 1.276 59.283 58.000 0.011 0.000 1.313 141 F CB 0.093 39.113 39.000 0.035 0.000 1.024 141 F HN 0.057 nan 8.300 nan 0.000 0.495 142 A N 0.127 123.013 122.820 0.109 0.000 2.070 142 A HA -0.050 4.268 4.320 -0.004 0.000 0.220 142 A C 2.399 179.934 177.584 -0.082 0.000 1.159 142 A CA 1.361 53.452 52.037 0.089 0.000 0.656 142 A CB -1.753 17.459 19.000 0.354 0.000 0.800 142 A HN 0.487 nan 8.150 nan 0.000 0.453 143 G N -0.721 107.816 108.800 -0.439 0.000 2.625 143 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.214 143 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.214 143 G C 0.830 175.403 174.900 -0.544 0.000 1.132 143 G CA 0.900 45.410 45.100 -0.982 0.000 0.782 143 G HN 0.448 nan 8.290 nan 0.000 0.538 144 D N 0.406 120.523 120.400 -0.472 0.000 2.224 144 D HA -0.009 4.629 4.640 -0.004 0.000 0.205 144 D C 1.291 177.429 176.300 -0.270 0.000 0.965 144 D CA 0.557 54.325 54.000 -0.387 0.000 0.852 144 D CB -0.240 40.235 40.800 -0.542 0.000 0.947 144 D HN 0.084 nan 8.370 nan 0.000 0.494 145 T N 1.479 115.894 114.554 -0.232 0.000 2.829 145 T HA 0.015 4.362 4.350 -0.004 0.000 0.293 145 T C 0.705 175.367 174.700 -0.063 0.000 0.970 145 T CA 0.037 62.071 62.100 -0.110 0.000 1.168 145 T CB 0.464 69.309 68.868 -0.038 0.000 0.911 145 T HN 0.137 nan 8.240 nan 0.000 0.535 146 K N 2.800 123.170 120.400 -0.049 0.000 3.130 146 K HA -0.278 4.039 4.320 -0.004 0.000 0.282 146 K C 0.372 176.945 176.600 -0.045 0.000 1.145 146 K CA 0.802 57.071 56.287 -0.030 0.000 0.831 146 K CB -1.715 30.784 32.500 -0.002 0.000 1.226 146 K HN 0.902 nan 8.250 nan 0.000 0.478 147 N N -0.841 117.812 118.700 -0.078 0.000 2.708 147 N HA -0.242 4.495 4.740 -0.004 0.000 0.249 147 N C 0.644 176.099 175.510 -0.093 0.000 1.097 147 N CA 0.756 53.753 53.050 -0.088 0.000 0.710 147 N CB -0.833 37.619 38.487 -0.060 0.000 1.032 147 N HN 0.302 nan 8.380 nan 0.000 0.551 148 L N -0.786 120.380 121.223 -0.095 0.000 2.209 148 L HA 0.102 4.440 4.340 -0.004 0.000 0.207 148 L C 1.794 178.557 176.870 -0.179 0.000 1.094 148 L CA 0.650 55.467 54.840 -0.038 0.000 0.790 148 L CB -0.197 41.932 42.059 0.116 0.000 0.932 148 L HN 0.308 nan 8.230 nan 0.000 0.447 149 G N -1.400 107.066 108.800 -0.556 0.000 2.442 149 G HA2 0.289 4.246 3.960 -0.004 0.000 0.249 149 G HA3 0.289 4.246 3.960 -0.004 0.000 0.249 149 G C -1.338 173.330 174.900 -0.386 0.000 1.263 149 G CA 0.201 44.687 45.100 -1.023 0.000 0.846 149 G HN 0.252 nan 8.290 nan 0.000 0.555 150 H N -0.277 118.542 119.070 -0.418 0.000 3.068 150 H HA 0.235 4.789 4.556 -0.004 0.000 0.342 150 H C 0.374 175.580 175.328 -0.203 0.000 1.284 150 H CA -0.445 55.458 56.048 -0.242 0.000 1.181 150 H CB 0.840 30.516 29.762 -0.143 0.000 1.898 150 H HN 0.687 nan 8.280 nan 0.000 0.540 151 N N 0.901 119.220 118.700 -0.635 0.000 2.725 151 N HA -0.183 4.554 4.740 -0.004 0.000 0.249 151 N C -0.656 174.687 175.510 -0.278 0.000 1.103 151 N CA 1.062 53.872 53.050 -0.400 0.000 0.707 151 N CB -0.784 37.553 38.487 -0.250 0.000 1.043 151 N HN 0.658 nan 8.380 nan 0.000 0.553 152 T N -2.788 111.588 114.554 -0.297 0.000 3.419 152 T HA 0.197 4.545 4.350 -0.004 0.000 0.228 152 T C -0.119 174.470 174.700 -0.185 0.000 0.939 152 T CA -0.717 61.264 62.100 -0.198 0.000 0.992 152 T CB -0.049 68.692 68.868 -0.211 0.000 1.186 152 T HN 0.029 nan 8.240 nan 0.000 0.612 153 D N 1.456 121.745 120.400 -0.185 0.000 2.506 153 D HA 0.274 4.912 4.640 -0.004 0.000 0.234 153 D C 1.533 177.734 176.300 -0.165 0.000 1.143 153 D CA 0.519 54.423 54.000 -0.160 0.000 0.871 153 D CB 0.535 41.257 40.800 -0.131 0.000 1.190 153 D HN 0.357 nan 8.370 nan 0.000 0.459 154 G N 1.101 109.802 108.800 -0.165 0.000 2.424 154 G HA2 -0.052 3.905 3.960 -0.004 0.000 0.214 154 G HA3 -0.052 3.905 3.960 -0.004 0.000 0.214 154 G C -0.020 174.502 174.900 -0.630 0.000 1.202 154 G CA 0.303 45.187 45.100 -0.359 0.000 0.793 154 G HN 0.418 nan 8.290 nan 0.000 0.534 155 F N 0.784 120.709 119.950 -0.043 0.000 2.536 155 F HA 0.414 4.938 4.527 -0.004 0.000 0.322 155 F C -1.271 174.473 175.800 -0.094 0.000 1.144 155 F CA -1.191 56.776 58.000 -0.055 0.000 0.924 155 F CB 2.341 41.325 39.000 -0.027 0.000 1.181 155 F HN -0.126 nan 8.300 nan 0.000 0.438 156 D N 3.331 123.766 120.400 0.058 0.000 2.349 156 D HA 0.455 5.093 4.640 -0.004 0.000 0.232 156 D C -0.796 175.503 176.300 -0.003 0.000 1.071 156 D CA -0.101 53.896 54.000 -0.004 0.000 0.832 156 D CB 2.538 43.322 40.800 -0.027 0.000 1.086 156 D HN 0.140 nan 8.370 nan 0.000 0.504 157 V N 1.785 121.679 119.914 -0.033 0.000 2.409 157 V HA 0.372 4.490 4.120 -0.004 0.000 0.291 157 V C 0.074 176.132 176.094 -0.061 0.000 1.020 157 V CA -0.524 61.749 62.300 -0.045 0.000 0.848 157 V CB 1.765 33.549 31.823 -0.065 0.000 0.990 157 V HN 0.442 nan 8.190 nan 0.000 0.430 158 S N 3.847 119.515 115.700 -0.053 0.000 2.395 158 S HA 0.837 5.305 4.470 -0.004 0.000 0.207 158 S C -0.192 174.378 174.600 -0.050 0.000 1.454 158 S CA -0.173 57.996 58.200 -0.051 0.000 1.211 158 S CB 1.166 64.341 63.200 -0.042 0.000 1.093 158 S HN 1.160 nan 8.310 nan 0.000 0.472 159 A N 2.969 125.755 122.820 -0.058 0.000 2.583 159 A HA 0.684 5.001 4.320 -0.004 0.000 0.292 159 A C -1.584 175.955 177.584 -0.074 0.000 1.045 159 A CA -0.999 51.000 52.037 -0.064 0.000 0.672 159 A CB 0.944 19.898 19.000 -0.076 0.000 1.283 159 A HN 0.452 nan 8.150 nan 0.000 0.419 160 N N 1.644 120.299 118.700 -0.075 0.000 2.492 160 N HA 0.426 5.163 4.740 -0.004 0.000 0.289 160 N C -0.587 174.839 175.510 -0.140 0.000 1.133 160 N CA -0.176 52.823 53.050 -0.085 0.000 0.961 160 N CB 0.779 39.231 38.487 -0.059 0.000 1.186 160 N HN 0.627 nan 8.380 nan 0.000 0.493 161 N N -0.892 117.710 118.700 -0.163 0.000 2.756 161 N HA -0.141 4.596 4.740 -0.004 0.000 0.248 161 N C -1.313 173.784 175.510 -0.688 0.000 1.062 161 N CA 0.388 53.247 53.050 -0.318 0.000 0.696 161 N CB -1.323 37.036 38.487 -0.213 0.000 0.946 161 N HN 0.202 nan 8.380 nan 0.000 0.548 162 V N 0.426 120.096 119.914 -0.407 0.000 2.513 162 V HA 0.546 4.664 4.120 -0.004 0.000 0.299 162 V C 0.569 176.583 176.094 -0.132 0.000 1.035 162 V CA -0.268 61.848 62.300 -0.306 0.000 0.889 162 V CB 2.345 34.068 31.823 -0.168 0.000 0.988 162 V HN 0.221 nan 8.190 nan 0.000 0.440 163 T N 5.980 120.532 114.554 -0.003 0.000 2.812 163 T HA 0.666 5.013 4.350 -0.004 0.000 0.282 163 T C -0.525 174.150 174.700 -0.041 0.000 0.990 163 T CA -0.149 61.985 62.100 0.058 0.000 0.960 163 T CB 1.013 69.990 68.868 0.182 0.000 0.948 163 T HN 0.387 nan 8.240 nan 0.000 0.438 164 I N 4.370 124.876 120.570 -0.107 0.000 2.410 164 I HA 0.416 4.584 4.170 -0.004 0.000 0.286 164 I C -0.186 175.739 176.117 -0.320 0.000 1.009 164 I CA -0.682 60.468 61.300 -0.250 0.000 1.111 164 I CB 1.420 39.197 38.000 -0.371 0.000 1.262 164 I HN 0.606 nan 8.210 nan 0.000 0.443 165 Q N 5.201 124.837 119.800 -0.274 0.000 2.416 165 Q HA 0.493 4.830 4.340 -0.004 0.000 0.281 165 Q C -0.564 175.310 176.000 -0.211 0.000 1.067 165 Q CA -0.939 54.706 55.803 -0.264 0.000 0.809 165 Q CB 1.872 30.513 28.738 -0.162 0.000 1.418 165 Q HN 0.550 nan 8.270 nan 0.000 0.411 166 N N -0.973 117.605 118.700 -0.204 0.000 2.741 166 N HA -0.154 4.583 4.740 -0.004 0.000 0.250 166 N C -0.814 174.633 175.510 -0.106 0.000 1.115 166 N CA 1.021 53.992 53.050 -0.131 0.000 0.724 166 N CB -2.133 36.303 38.487 -0.085 0.000 1.090 166 N HN 0.653 nan 8.380 nan 0.000 0.558 167 C N 0.417 119.637 119.300 -0.133 0.000 2.325 167 C HA 0.738 5.196 4.460 -0.004 0.000 0.370 167 C C 1.130 176.133 174.990 0.021 0.000 1.217 167 C CA -0.631 58.374 59.018 -0.021 0.000 2.254 167 C CB 1.063 28.837 27.740 0.057 0.000 2.282 167 C HN 0.272 nan 8.230 nan 0.000 0.564 168 I N 1.257 121.878 120.570 0.084 0.000 2.499 168 I HA 0.484 4.652 4.170 -0.004 0.000 0.288 168 I C -1.036 175.152 176.117 0.117 0.000 1.048 168 I CA -0.276 61.071 61.300 0.079 0.000 1.062 168 I CB 1.659 39.683 38.000 0.039 0.000 1.238 168 I HN 0.248 nan 8.210 nan 0.000 0.426 169 V N 6.173 126.165 119.914 0.131 0.000 2.483 169 V HA 0.400 4.517 4.120 -0.004 0.000 0.297 169 V C -0.454 175.695 176.094 0.092 0.000 1.027 169 V CA -0.819 61.545 62.300 0.108 0.000 0.855 169 V CB 1.935 33.847 31.823 0.148 0.000 0.995 169 V HN 0.616 nan 8.190 nan 0.000 0.424 170 K N 5.423 125.874 120.400 0.085 0.000 2.449 170 K HA 0.592 4.910 4.320 -0.004 0.000 0.257 170 K C -0.530 176.119 176.600 0.081 0.000 0.989 170 K CA -0.563 55.797 56.287 0.121 0.000 0.916 170 K CB 1.445 34.053 32.500 0.180 0.000 1.136 170 K HN 0.863 nan 8.250 nan 0.000 0.439 171 N N 1.065 119.780 118.700 0.026 0.000 3.526 171 N HA 0.125 4.862 4.740 -0.004 0.000 0.328 171 N C -0.453 174.983 175.510 -0.124 0.000 1.601 171 N CA -0.636 52.371 53.050 -0.071 0.000 0.834 171 N CB 0.628 39.061 38.487 -0.091 0.000 1.983 171 N HN 0.185 nan 8.380 nan 0.000 0.579 172 Q N -0.644 119.020 119.800 -0.226 0.000 2.118 172 Q HA 0.477 4.815 4.340 -0.004 0.000 0.219 172 Q C -1.095 174.568 176.000 -0.560 0.000 0.794 172 Q CA -0.176 55.462 55.803 -0.274 0.000 1.035 172 Q CB 0.981 29.557 28.738 -0.269 0.000 1.177 172 Q HN 0.591 nan 8.270 nan 0.000 0.478 173 D N -0.999 119.067 120.400 -0.557 0.000 3.158 173 D HA 0.103 4.741 4.640 -0.004 0.000 0.314 173 D C -0.991 175.097 176.300 -0.354 0.000 1.308 173 D CA -0.499 52.997 54.000 -0.841 0.000 1.001 173 D CB 1.346 41.773 40.800 -0.620 0.000 1.389 173 D HN -0.165 nan 8.370 nan 0.000 0.595 174 D N 0.913 121.191 120.400 -0.203 0.000 2.525 174 D HA -0.053 4.585 4.640 -0.004 0.000 0.235 174 D C 1.126 177.389 176.300 -0.061 0.000 1.137 174 D CA 0.105 54.063 54.000 -0.068 0.000 0.868 174 D CB 1.015 41.762 40.800 -0.088 0.000 1.180 174 D HN 0.347 nan 8.370 nan 0.000 0.465 175 c N 3.352 121.949 118.600 -0.005 0.000 2.436 175 c HA -0.004 4.564 4.570 -0.004 0.000 0.277 175 c C 1.075 175.204 174.090 0.064 0.000 1.241 175 c CA 0.289 56.654 56.329 0.059 0.000 1.721 175 c CB -0.337 42.251 42.510 0.131 0.000 2.043 175 c HN 0.629 nan 8.230 nan 0.000 0.472 176 I N -0.024 120.469 120.570 -0.129 0.000 2.686 176 I HA 0.608 4.775 4.170 -0.004 0.000 0.295 176 I C -0.989 174.998 176.117 -0.216 0.000 1.114 176 I CA -0.509 60.668 61.300 -0.206 0.000 1.038 176 I CB 1.984 39.583 38.000 -0.669 0.000 1.238 176 I HN 0.213 nan 8.210 nan 0.000 0.420 177 A N 8.199 130.926 122.820 -0.155 0.000 2.332 177 A HA 0.667 4.984 4.320 -0.004 0.000 0.300 177 A C -0.959 176.532 177.584 -0.156 0.000 1.153 177 A CA -0.453 51.486 52.037 -0.164 0.000 0.764 177 A CB 0.584 19.502 19.000 -0.137 0.000 1.174 177 A HN 0.627 nan 8.150 nan 0.000 0.467 178 I N 2.943 123.402 120.570 -0.184 0.000 2.291 178 I HA 0.166 4.333 4.170 -0.004 0.000 0.290 178 I C 0.556 176.585 176.117 -0.146 0.000 1.050 178 I CA -0.102 61.101 61.300 -0.162 0.000 1.245 178 I CB 0.939 38.827 38.000 -0.187 0.000 1.405 178 I HN 0.825 nan 8.210 nan 0.000 0.478 179 N N 3.373 122.004 118.700 -0.115 0.000 2.368 179 N HA 0.062 4.800 4.740 -0.004 0.000 0.178 179 N C -0.489 174.969 175.510 -0.086 0.000 1.076 179 N CA 0.040 53.027 53.050 -0.105 0.000 0.889 179 N CB 0.488 38.922 38.487 -0.088 0.000 1.040 179 N HN 0.538 nan 8.380 nan 0.000 0.463 180 D N -1.196 119.159 120.400 -0.074 0.000 2.706 180 D HA 0.522 5.160 4.640 -0.004 0.000 0.227 180 D C -0.851 175.422 176.300 -0.045 0.000 1.233 180 D CA 0.124 54.096 54.000 -0.048 0.000 0.768 180 D CB 1.482 42.263 40.800 -0.033 0.000 1.490 180 D HN 0.159 nan 8.370 nan 0.000 0.458 181 G N 1.510 110.295 108.800 -0.025 0.000 2.362 181 G HA2 0.269 4.227 3.960 -0.004 0.000 0.656 181 G HA3 0.269 4.227 3.960 -0.004 0.000 0.656 181 G C -1.583 173.293 174.900 -0.040 0.000 1.376 181 G CA -0.790 44.290 45.100 -0.034 0.000 0.971 181 G HN 0.615 nan 8.290 nan 0.000 0.636 182 N N 0.067 118.741 118.700 -0.043 0.000 2.361 182 N HA 0.573 5.310 4.740 -0.004 0.000 0.302 182 N C 0.221 175.697 175.510 -0.057 0.000 1.074 182 N CA 0.335 53.357 53.050 -0.046 0.000 0.850 182 N CB 1.265 39.731 38.487 -0.034 0.000 1.228 182 N HN 1.265 nan 8.380 nan 0.000 0.491 183 N N 1.902 120.567 118.700 -0.058 0.000 2.643 183 N HA -0.164 4.574 4.740 -0.004 0.000 0.267 183 N C -1.921 173.553 175.510 -0.061 0.000 1.158 183 N CA 0.564 53.586 53.050 -0.046 0.000 0.684 183 N CB -1.342 37.134 38.487 -0.018 0.000 0.879 183 N HN 0.569 nan 8.380 nan 0.000 0.553 184 I N 1.420 121.946 120.570 -0.073 0.000 2.466 184 I HA 0.388 4.555 4.170 -0.004 0.000 0.289 184 I C 0.430 176.510 176.117 -0.060 0.000 1.026 184 I CA -0.655 60.599 61.300 -0.078 0.000 1.078 184 I CB 1.940 39.880 38.000 -0.101 0.000 1.249 184 I HN 0.234 nan 8.210 nan 0.000 0.429 185 R N 5.974 126.460 120.500 -0.023 0.000 2.480 185 R HA 0.506 4.843 4.340 -0.004 0.000 0.306 185 R C -1.948 174.376 176.300 0.040 0.000 0.958 185 R CA -0.551 55.544 56.100 -0.008 0.000 0.861 185 R CB 1.388 31.687 30.300 -0.003 0.000 1.171 185 R HN 0.534 nan 8.270 nan 0.000 0.445 186 F N 3.904 123.770 119.950 -0.140 0.000 2.430 186 F HA 0.374 4.899 4.527 -0.004 0.000 0.362 186 F C -0.998 174.734 175.800 -0.112 0.000 1.103 186 F CA -0.455 57.457 58.000 -0.147 0.000 1.045 186 F CB 1.204 40.115 39.000 -0.148 0.000 1.276 186 F HN 0.586 nan 8.300 nan 0.000 0.444 187 E N 4.509 124.482 120.200 -0.379 0.000 2.272 187 E HA 0.329 4.676 4.350 -0.004 0.000 0.269 187 E C -0.496 175.907 176.600 -0.327 0.000 0.877 187 E CA -0.582 55.657 56.400 -0.268 0.000 0.755 187 E CB 0.892 30.501 29.700 -0.151 0.000 1.192 187 E HN 0.599 nan 8.360 nan 0.000 0.422 188 N N 2.447 121.002 118.700 -0.241 0.000 2.740 188 N HA -0.170 4.567 4.740 -0.004 0.000 0.248 188 N C -1.384 173.985 175.510 -0.235 0.000 1.062 188 N CA 0.830 53.769 53.050 -0.185 0.000 0.704 188 N CB -1.366 37.041 38.487 -0.133 0.000 0.968 188 N HN 0.548 nan 8.380 nan 0.000 0.547 189 N N 0.767 119.259 118.700 -0.347 0.000 2.472 189 N HA 0.330 5.068 4.740 -0.004 0.000 0.289 189 N C -0.089 175.355 175.510 -0.110 0.000 1.156 189 N CA -0.302 52.558 53.050 -0.316 0.000 0.940 189 N CB 1.051 39.129 38.487 -0.681 0.000 1.200 189 N HN 0.175 nan 8.380 nan 0.000 0.511 190 Q N 0.564 120.350 119.800 -0.024 0.000 2.333 190 Q HA 0.475 4.813 4.340 -0.004 0.000 0.268 190 Q C -1.176 174.880 176.000 0.093 0.000 1.007 190 Q CA -0.521 55.302 55.803 0.032 0.000 0.810 190 Q CB 1.601 30.348 28.738 0.016 0.000 1.264 190 Q HN 0.500 nan 8.270 nan 0.000 0.452 191 c N 2.295 120.967 118.600 0.120 0.000 2.345 191 c HA 0.803 5.371 4.570 -0.004 0.000 0.323 191 c C -0.002 174.152 174.090 0.108 0.000 1.276 191 c CA -0.633 55.783 56.329 0.144 0.000 1.543 191 c CB 0.411 43.033 42.510 0.186 0.000 2.211 191 c HN 0.885 nan 8.230 nan 0.000 0.493 192 S N 1.161 116.922 115.700 0.101 0.000 2.564 192 S HA 0.829 5.297 4.470 -0.004 0.000 0.274 192 S C 0.372 175.033 174.600 0.103 0.000 1.124 192 S CA 0.277 58.535 58.200 0.097 0.000 0.869 192 S CB 1.548 64.802 63.200 0.089 0.000 1.105 192 S HN 2.190 nan 8.310 nan 0.000 0.472 193 G N 0.713 109.572 108.800 0.099 0.000 2.304 193 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.252 193 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.252 193 G C 0.695 175.640 174.900 0.076 0.000 1.014 193 G CA 0.482 45.633 45.100 0.084 0.000 0.619 193 G HN 1.503 nan 8.290 nan 0.000 0.525 194 G N -1.510 107.341 108.800 0.085 0.000 2.882 194 G HA2 0.549 4.507 3.960 -0.004 0.000 0.164 194 G HA3 0.549 4.507 3.960 -0.004 0.000 0.164 194 G C 0.286 175.374 174.900 0.314 0.000 1.429 194 G CA 0.234 45.382 45.100 0.081 0.000 1.059 194 G HN 0.496 nan 8.290 nan 0.000 0.581 195 H N -0.298 118.819 119.070 0.077 0.000 2.528 195 H HA 0.392 4.945 4.556 -0.004 0.000 0.282 195 H C 1.268 176.714 175.328 0.196 0.000 1.097 195 H CA -0.210 55.956 56.048 0.197 0.000 1.121 195 H CB 0.442 30.326 29.762 0.203 0.000 1.590 195 H HN 0.929 nan 8.280 nan 0.000 0.553 196 G N 1.504 110.441 108.800 0.228 0.000 2.660 196 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.215 196 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.215 196 G C -0.648 174.292 174.900 0.066 0.000 1.345 196 G CA -0.681 44.513 45.100 0.156 0.000 0.877 196 G HN 0.187 nan 8.290 nan 0.000 0.549 197 I N 1.427 122.015 120.570 0.030 0.000 2.312 197 I HA 0.491 4.659 4.170 -0.004 0.000 0.290 197 I C 0.287 176.347 176.117 -0.096 0.000 1.008 197 I CA -0.285 60.969 61.300 -0.076 0.000 1.226 197 I CB 1.478 39.470 38.000 -0.013 0.000 1.371 197 I HN 0.415 nan 8.210 nan 0.000 0.468 198 S N 6.634 122.232 115.700 -0.171 0.000 2.536 198 S HA 0.641 5.109 4.470 -0.004 0.000 0.298 198 S C -0.358 174.115 174.600 -0.211 0.000 1.083 198 S CA -0.567 57.529 58.200 -0.174 0.000 0.995 198 S CB 1.991 65.082 63.200 -0.181 0.000 1.058 198 S HN 0.345 nan 8.310 nan 0.000 0.488 199 I N 2.658 123.100 120.570 -0.212 0.000 2.339 199 I HA 0.638 4.806 4.170 -0.004 0.000 0.290 199 I C 0.709 176.682 176.117 -0.241 0.000 0.994 199 I CA 0.203 61.362 61.300 -0.235 0.000 1.191 199 I CB 1.038 38.875 38.000 -0.273 0.000 1.343 199 I HN 0.915 nan 8.210 nan 0.000 0.458 200 G N 4.293 112.961 108.800 -0.221 0.000 2.549 200 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.404 200 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.404 200 G C -0.363 174.363 174.900 -0.289 0.000 1.292 200 G CA -0.390 44.569 45.100 -0.235 0.000 0.935 200 G HN 0.833 nan 8.290 nan 0.000 0.512 201 S N -0.098 115.367 115.700 -0.392 0.000 2.549 201 S HA 0.536 5.004 4.470 -0.004 0.000 0.279 201 S C 0.640 175.119 174.600 -0.202 0.000 1.321 201 S CA -0.640 57.300 58.200 -0.434 0.000 1.054 201 S CB 0.834 63.612 63.200 -0.703 0.000 0.899 201 S HN 0.895 nan 8.310 nan 0.000 0.497 202 I N 2.957 123.454 120.570 -0.122 0.000 2.452 202 I HA 0.343 4.511 4.170 -0.004 0.000 0.287 202 I C 0.892 176.987 176.117 -0.038 0.000 1.079 202 I CA -0.067 61.197 61.300 -0.059 0.000 1.387 202 I CB -0.143 37.867 38.000 0.016 0.000 1.404 202 I HN 0.918 nan 8.210 nan 0.000 0.522 203 A N 5.531 128.319 122.820 -0.053 0.000 2.269 203 A HA 0.604 4.921 4.320 -0.004 0.000 0.327 203 A C 0.346 177.897 177.584 -0.056 0.000 1.112 203 A CA -0.480 51.536 52.037 -0.035 0.000 0.865 203 A CB 0.443 19.427 19.000 -0.028 0.000 1.227 203 A HN 0.654 nan 8.150 nan 0.000 0.498 204 T N 0.703 115.236 114.554 -0.036 0.000 2.905 204 T HA 0.378 4.726 4.350 -0.004 0.000 0.299 204 T C 1.433 176.095 174.700 -0.064 0.000 1.024 204 T CA 1.957 64.031 62.100 -0.044 0.000 1.151 204 T CB 0.150 69.009 68.868 -0.015 0.000 0.987 204 T HN 2.085 nan 8.240 nan 0.000 0.535 205 G N 2.481 111.223 108.800 -0.097 0.000 2.179 205 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.260 205 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.260 205 G C 0.092 174.875 174.900 -0.195 0.000 0.977 205 G CA -0.108 44.949 45.100 -0.072 0.000 0.641 205 G HN 0.581 nan 8.290 nan 0.000 0.533 206 K N 0.515 120.720 120.400 -0.326 0.000 2.123 206 K HA 0.691 5.009 4.320 -0.004 0.000 0.259 206 K C -0.703 175.568 176.600 -0.547 0.000 0.960 206 K CA -0.585 55.534 56.287 -0.281 0.000 0.872 206 K CB 1.332 33.747 32.500 -0.142 0.000 1.079 206 K HN 0.483 nan 8.250 nan 0.000 0.440 207 H N -0.570 118.494 119.070 -0.011 0.000 2.924 207 H HA 0.363 4.917 4.556 -0.004 0.000 0.333 207 H C -0.929 174.379 175.328 -0.034 0.000 0.979 207 H CA -0.639 55.403 56.048 -0.010 0.000 1.326 207 H CB 1.520 31.278 29.762 -0.006 0.000 1.600 207 H HN 0.083 nan 8.280 nan 0.000 0.520 208 V N 3.258 123.192 119.914 0.034 0.000 2.435 208 V HA 0.649 4.767 4.120 -0.004 0.000 0.290 208 V C -0.335 175.737 176.094 -0.036 0.000 1.030 208 V CA -0.468 61.812 62.300 -0.033 0.000 0.881 208 V CB 1.493 33.256 31.823 -0.100 0.000 0.983 208 V HN 0.976 nan 8.190 nan 0.000 0.445 209 S N 3.083 118.751 115.700 -0.053 0.000 2.550 209 S HA 0.555 5.023 4.470 -0.004 0.000 0.270 209 S C -0.568 173.982 174.600 -0.084 0.000 1.145 209 S CA -0.927 57.238 58.200 -0.060 0.000 0.852 209 S CB 1.699 64.883 63.200 -0.026 0.000 1.119 209 S HN 0.707 nan 8.310 nan 0.000 0.465 210 N N -0.249 118.393 118.700 -0.097 0.000 2.671 210 N HA -0.108 4.630 4.740 -0.004 0.000 0.261 210 N C -0.995 174.442 175.510 -0.123 0.000 1.053 210 N CA 0.619 53.609 53.050 -0.100 0.000 0.732 210 N CB -1.174 37.274 38.487 -0.065 0.000 0.887 210 N HN 0.652 nan 8.380 nan 0.000 0.546 211 V N 0.848 120.654 119.914 -0.179 0.000 2.435 211 V HA 0.490 4.608 4.120 -0.004 0.000 0.290 211 V C 0.624 176.565 176.094 -0.254 0.000 1.030 211 V CA -0.718 61.455 62.300 -0.211 0.000 0.881 211 V CB 2.345 34.006 31.823 -0.270 0.000 0.983 211 V HN 0.059 nan 8.190 nan 0.000 0.445 212 V N 6.384 126.178 119.914 -0.200 0.000 2.409 212 V HA 0.494 4.611 4.120 -0.004 0.000 0.291 212 V C -0.260 175.736 176.094 -0.163 0.000 1.020 212 V CA -0.320 61.861 62.300 -0.199 0.000 0.848 212 V CB 1.705 33.453 31.823 -0.125 0.000 0.990 212 V HN 0.682 nan 8.190 nan 0.000 0.430 213 I N 5.387 125.822 120.570 -0.226 0.000 2.428 213 I HA 0.492 4.659 4.170 -0.004 0.000 0.279 213 I C -0.182 175.923 176.117 -0.021 0.000 1.040 213 I CA -0.310 60.946 61.300 -0.073 0.000 1.171 213 I CB 1.043 38.959 38.000 -0.140 0.000 1.312 213 I HN 0.519 nan 8.210 nan 0.000 0.470 214 K N 4.413 124.809 120.400 -0.007 0.000 2.443 214 K HA 0.567 4.885 4.320 -0.004 0.000 0.252 214 K C 0.610 177.193 176.600 -0.029 0.000 0.933 214 K CA -0.245 56.029 56.287 -0.021 0.000 0.792 214 K CB 1.903 34.374 32.500 -0.047 0.000 1.185 214 K HN 0.678 nan 8.250 nan 0.000 0.425 215 G N 2.412 111.208 108.800 -0.008 0.000 2.153 215 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.252 215 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.252 215 G C -0.434 174.446 174.900 -0.033 0.000 0.994 215 G CA 0.068 45.154 45.100 -0.024 0.000 0.698 215 G HN 0.674 nan 8.290 nan 0.000 0.521 216 N N 0.173 118.870 118.700 -0.005 0.000 2.495 216 N HA 0.502 5.240 4.740 -0.004 0.000 0.280 216 N C -0.316 175.215 175.510 0.035 0.000 1.168 216 N CA 0.185 53.234 53.050 -0.002 0.000 0.978 216 N CB 1.128 39.663 38.487 0.080 0.000 1.191 216 N HN 0.100 nan 8.380 nan 0.000 0.497 217 T N 0.667 115.241 114.554 0.033 0.000 2.797 217 T HA 0.442 4.790 4.350 -0.004 0.000 0.279 217 T C -0.202 174.541 174.700 0.072 0.000 0.991 217 T CA -0.515 61.611 62.100 0.044 0.000 0.979 217 T CB 1.265 70.147 68.868 0.024 0.000 0.943 217 T HN 0.087 nan 8.240 nan 0.000 0.444 218 V N 3.877 123.836 119.914 0.074 0.000 2.531 218 V HA 0.744 4.861 4.120 -0.004 0.000 0.301 218 V C 0.151 176.284 176.094 0.065 0.000 1.034 218 V CA -0.859 61.492 62.300 0.086 0.000 0.865 218 V CB 1.865 33.748 31.823 0.100 0.000 0.995 218 V HN 1.114 nan 8.190 nan 0.000 0.424 219 T N 0.960 115.554 114.554 0.066 0.000 2.906 219 T HA 0.671 5.019 4.350 -0.004 0.000 0.295 219 T C -0.015 174.721 174.700 0.059 0.000 1.061 219 T CA -0.906 61.226 62.100 0.053 0.000 1.000 219 T CB 1.704 70.598 68.868 0.044 0.000 1.103 219 T HN 0.739 nan 8.240 nan 0.000 0.486 220 R N 0.697 121.225 120.500 0.047 0.000 3.188 220 R HA -0.132 4.206 4.340 -0.004 0.000 0.247 220 R C -0.889 175.445 176.300 0.057 0.000 0.918 220 R CA 0.634 56.762 56.100 0.047 0.000 0.629 220 R CB -1.836 28.500 30.300 0.060 0.000 1.087 220 R HN 0.779 nan 8.270 nan 0.000 0.462 221 S N 0.896 116.626 115.700 0.050 0.000 2.599 221 S HA 0.433 4.901 4.470 -0.004 0.000 0.287 221 S C 0.952 175.563 174.600 0.017 0.000 1.105 221 S CA -1.085 57.160 58.200 0.075 0.000 0.899 221 S CB 1.646 64.913 63.200 0.113 0.000 1.100 221 S HN 0.238 nan 8.310 nan 0.000 0.482 222 M N 0.506 120.109 119.600 0.003 0.000 2.288 222 M HA 0.145 4.623 4.480 -0.004 0.000 0.266 222 M C -0.668 175.371 176.300 -0.434 0.000 1.072 222 M CA 1.541 56.681 55.300 -0.267 0.000 1.132 222 M CB -0.561 31.750 32.600 -0.482 0.000 1.386 222 M HN 0.620 nan 8.290 nan 0.000 0.432 223 Y N -1.917 118.408 120.300 0.042 0.000 2.581 223 Y HA 0.534 5.082 4.550 -0.004 0.000 0.345 223 Y C 1.176 177.108 175.900 0.054 0.000 1.036 223 Y CA -0.844 57.297 58.100 0.068 0.000 1.042 223 Y CB 0.982 39.486 38.460 0.074 0.000 1.289 223 Y HN -0.032 nan 8.280 nan 0.000 0.471 224 G N 0.472 109.393 108.800 0.202 0.000 2.610 224 G HA2 0.289 4.246 3.960 -0.004 0.000 0.215 224 G HA3 0.289 4.246 3.960 -0.004 0.000 0.215 224 G C -0.115 174.835 174.900 0.082 0.000 1.243 224 G CA 0.823 45.988 45.100 0.107 0.000 0.847 224 G HN 0.633 nan 8.290 nan 0.000 0.560 225 V N -2.386 117.542 119.914 0.024 0.000 2.735 225 V HA 0.865 4.982 4.120 -0.004 0.000 0.310 225 V C -1.013 175.049 176.094 -0.053 0.000 1.061 225 V CA -1.332 60.942 62.300 -0.044 0.000 0.913 225 V CB 2.006 33.689 31.823 -0.234 0.000 1.005 225 V HN 0.295 nan 8.190 nan 0.000 0.428 226 R N 3.441 123.896 120.500 -0.075 0.000 2.725 226 R HA 0.733 5.070 4.340 -0.004 0.000 0.277 226 R C -1.480 174.743 176.300 -0.129 0.000 0.987 226 R CA -0.811 55.216 56.100 -0.123 0.000 0.901 226 R CB 2.712 32.864 30.300 -0.247 0.000 1.207 226 R HN 0.819 nan 8.270 nan 0.000 0.463 227 I N 3.312 123.804 120.570 -0.131 0.000 2.411 227 I HA 0.291 4.459 4.170 -0.004 0.000 0.284 227 I C -0.514 175.533 176.117 -0.116 0.000 1.012 227 I CA -0.739 60.412 61.300 -0.248 0.000 1.119 227 I CB 1.561 39.258 38.000 -0.506 0.000 1.261 227 I HN 0.391 nan 8.210 nan 0.000 0.448 228 K N 5.428 125.753 120.400 -0.124 0.000 2.323 228 K HA 0.914 5.231 4.320 -0.004 0.000 0.259 228 K C -1.055 175.566 176.600 0.034 0.000 0.947 228 K CA -0.723 55.544 56.287 -0.033 0.000 0.819 228 K CB 2.719 35.038 32.500 -0.301 0.000 1.109 228 K HN 0.518 nan 8.250 nan 0.000 0.429 229 A N 3.153 126.112 122.820 0.233 0.000 2.355 229 A HA 0.288 4.606 4.320 -0.004 0.000 0.317 229 A C -0.741 176.933 177.584 0.149 0.000 1.094 229 A CA -0.891 51.255 52.037 0.182 0.000 0.764 229 A CB 0.956 20.110 19.000 0.257 0.000 1.230 229 A HN 0.792 nan 8.150 nan 0.000 0.448 230 Q N 1.129 121.000 119.800 0.117 0.000 2.286 230 Q HA 0.035 4.373 4.340 -0.004 0.000 0.290 230 Q C 1.266 177.320 176.000 0.091 0.000 1.049 230 Q CA 0.039 55.939 55.803 0.163 0.000 0.923 230 Q CB 0.883 29.691 28.738 0.117 0.000 1.183 230 Q HN 0.785 nan 8.270 nan 0.000 0.383 231 R N 1.655 122.205 120.500 0.084 0.000 2.117 231 R HA -0.183 4.155 4.340 -0.004 0.000 0.243 231 R C 1.589 177.898 176.300 0.016 0.000 1.143 231 R CA 2.058 58.176 56.100 0.032 0.000 0.968 231 R CB -0.088 30.225 30.300 0.022 0.000 0.863 231 R HN 0.822 nan 8.270 nan 0.000 0.444 232 T N -2.404 112.165 114.554 0.025 0.000 3.129 232 T HA 0.340 4.688 4.350 -0.004 0.000 0.251 232 T C 0.582 175.288 174.700 0.009 0.000 1.117 232 T CA 0.144 62.252 62.100 0.014 0.000 1.034 232 T CB 0.252 69.130 68.868 0.017 0.000 0.968 232 T HN 0.294 nan 8.240 nan 0.000 0.526 233 A N 2.257 125.083 122.820 0.010 0.000 2.462 233 A HA 0.552 4.870 4.320 -0.004 0.000 0.243 233 A C 0.805 178.382 177.584 -0.011 0.000 1.076 233 A CA -0.198 51.838 52.037 -0.002 0.000 0.773 233 A CB 0.012 19.010 19.000 -0.003 0.000 1.010 233 A HN 0.652 nan 8.150 nan 0.000 0.493 234 T N -1.860 112.687 114.554 -0.012 0.000 2.887 234 T HA 0.606 4.954 4.350 -0.004 0.000 0.292 234 T C 0.198 174.893 174.700 -0.008 0.000 1.087 234 T CA -0.031 62.066 62.100 -0.006 0.000 1.009 234 T CB 1.108 69.978 68.868 0.003 0.000 1.203 234 T HN 1.440 nan 8.240 nan 0.000 0.518 235 S N -0.584 115.128 115.700 0.019 0.000 3.559 235 S HA 0.065 4.532 4.470 -0.004 0.000 0.369 235 S C 0.154 174.749 174.600 -0.008 0.000 0.987 235 S CA 0.462 58.699 58.200 0.062 0.000 1.187 235 S CB -1.987 61.254 63.200 0.069 0.000 0.914 235 S HN 1.472 nan 8.310 nan 0.000 0.480 236 A N 0.425 123.204 122.820 -0.068 0.000 2.532 236 A HA 0.976 5.293 4.320 -0.004 0.000 0.290 236 A C -0.022 177.526 177.584 -0.061 0.000 1.143 236 A CA 0.019 51.877 52.037 -0.297 0.000 0.728 236 A CB 1.905 20.799 19.000 -0.177 0.000 1.317 236 A HN 1.415 nan 8.150 nan 0.000 0.414 237 S N -1.326 114.352 115.700 -0.037 0.000 2.595 237 S HA 0.666 5.133 4.470 -0.004 0.000 0.270 237 S C -1.583 173.110 174.600 0.155 0.000 1.145 237 S CA -0.615 57.689 58.200 0.173 0.000 0.825 237 S CB 1.014 64.379 63.200 0.276 0.000 1.107 237 S HN 1.430 nan 8.310 nan 0.000 0.461 238 V N 1.244 121.285 119.914 0.211 0.000 2.577 238 V HA 0.876 4.993 4.120 -0.004 0.000 0.303 238 V C -0.494 175.629 176.094 0.050 0.000 1.042 238 V CA -0.357 61.965 62.300 0.036 0.000 0.872 238 V CB 1.512 33.209 31.823 -0.209 0.000 0.998 238 V HN 1.039 nan 8.190 nan 0.000 0.423 239 S N 2.998 118.690 115.700 -0.012 0.000 2.614 239 S HA 0.718 5.186 4.470 -0.004 0.000 0.275 239 S C -0.049 174.507 174.600 -0.073 0.000 1.161 239 S CA 0.379 58.574 58.200 -0.009 0.000 0.969 239 S CB 1.351 64.575 63.200 0.040 0.000 1.059 239 S HN 2.227 nan 8.310 nan 0.000 0.482 240 G N 2.568 111.303 108.800 -0.108 0.000 2.851 240 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.272 240 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.272 240 G C -0.773 173.999 174.900 -0.214 0.000 1.100 240 G CA -0.162 44.859 45.100 -0.130 0.000 1.197 240 G HN 1.133 nan 8.290 nan 0.000 0.561 241 V N 1.064 120.797 119.914 -0.303 0.000 2.540 241 V HA 0.820 4.938 4.120 -0.004 0.000 0.302 241 V C 0.327 176.113 176.094 -0.512 0.000 1.035 241 V CA -0.406 61.621 62.300 -0.454 0.000 0.873 241 V CB 2.230 33.721 31.823 -0.555 0.000 0.992 241 V HN 0.591 nan 8.190 nan 0.000 0.428 242 T N 4.534 118.758 114.554 -0.549 0.000 2.840 242 T HA 0.570 4.918 4.350 -0.004 0.000 0.287 242 T C -1.059 173.273 174.700 -0.614 0.000 0.991 242 T CA -0.292 61.532 62.100 -0.461 0.000 0.964 242 T CB 0.639 69.359 68.868 -0.248 0.000 0.954 242 T HN 0.399 nan 8.240 nan 0.000 0.438 243 Y N 2.207 122.205 120.300 -0.503 0.000 2.326 243 Y HA 0.537 5.084 4.550 -0.004 0.000 0.337 243 Y C 0.442 176.215 175.900 -0.212 0.000 1.023 243 Y CA -0.773 57.055 58.100 -0.454 0.000 1.143 243 Y CB 1.000 38.901 38.460 -0.932 0.000 1.183 243 Y HN 0.494 nan 8.280 nan 0.000 0.485 244 D N 2.219 122.638 120.400 0.032 0.000 2.855 244 D HA 0.431 5.069 4.640 -0.004 0.000 0.241 244 D C -0.246 176.085 176.300 0.051 0.000 1.277 244 D CA 0.014 54.036 54.000 0.037 0.000 0.918 244 D CB 1.523 42.315 40.800 -0.014 0.000 1.462 244 D HN 0.699 nan 8.370 nan 0.000 0.559 245 A N 3.316 126.175 122.820 0.064 0.000 2.930 245 A HA -0.212 4.105 4.320 -0.004 0.000 0.273 245 A C -0.417 177.196 177.584 0.049 0.000 1.435 245 A CA 0.423 52.488 52.037 0.045 0.000 0.780 245 A CB -2.213 16.799 19.000 0.021 0.000 1.034 245 A HN 0.578 nan 8.150 nan 0.000 0.562 246 N N 0.417 119.162 118.700 0.075 0.000 2.456 246 N HA 0.488 5.225 4.740 -0.004 0.000 0.288 246 N C -0.417 175.126 175.510 0.056 0.000 1.059 246 N CA 0.176 53.270 53.050 0.074 0.000 0.946 246 N CB 1.307 39.862 38.487 0.113 0.000 1.150 246 N HN 0.319 nan 8.380 nan 0.000 0.479 247 T N 2.493 117.073 114.554 0.044 0.000 2.791 247 T HA 0.555 4.903 4.350 -0.004 0.000 0.288 247 T C 0.200 174.922 174.700 0.035 0.000 0.999 247 T CA -0.383 61.736 62.100 0.032 0.000 0.952 247 T CB 0.544 69.426 68.868 0.023 0.000 0.938 247 T HN 0.275 nan 8.240 nan 0.000 0.444 248 I N 2.896 123.483 120.570 0.029 0.000 2.647 248 I HA 0.669 4.836 4.170 -0.004 0.000 0.295 248 I C -0.061 176.069 176.117 0.022 0.000 1.078 248 I CA -0.749 60.570 61.300 0.032 0.000 1.048 248 I CB 2.288 40.307 38.000 0.032 0.000 1.239 248 I HN 0.735 nan 8.210 nan 0.000 0.421 249 S N 2.057 117.772 115.700 0.025 0.000 2.615 249 S HA 0.730 5.197 4.470 -0.004 0.000 0.269 249 S C 0.053 174.663 174.600 0.017 0.000 1.161 249 S CA -0.183 58.027 58.200 0.016 0.000 0.817 249 S CB 1.635 64.843 63.200 0.014 0.000 1.131 249 S HN 1.441 nan 8.310 nan 0.000 0.467 250 G N 0.412 109.217 108.800 0.008 0.000 2.246 250 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.273 250 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.273 250 G C -0.263 174.636 174.900 -0.002 0.000 1.055 250 G CA 0.168 45.271 45.100 0.005 0.000 0.851 250 G HN 0.822 nan 8.290 nan 0.000 0.500 251 I N 0.227 120.791 120.570 -0.011 0.000 2.353 251 I HA 0.522 4.689 4.170 -0.004 0.000 0.293 251 I C 1.367 177.442 176.117 -0.070 0.000 0.992 251 I CA 0.002 61.285 61.300 -0.027 0.000 1.268 251 I CB 1.011 39.007 38.000 -0.006 0.000 1.387 251 I HN 0.200 nan 8.210 nan 0.000 0.478 252 A N 6.419 129.171 122.820 -0.113 0.000 1.984 252 A HA 0.065 4.382 4.320 -0.004 0.000 0.214 252 A C 1.875 179.330 177.584 -0.216 0.000 1.173 252 A CA 0.866 52.816 52.037 -0.145 0.000 0.673 252 A CB 0.189 19.104 19.000 -0.142 0.000 0.830 252 A HN 0.738 nan 8.150 nan 0.000 0.453 253 K N -2.553 117.665 120.400 -0.302 0.000 2.363 253 K HA 0.287 4.605 4.320 -0.004 0.000 0.215 253 K C -0.849 175.482 176.600 -0.448 0.000 1.179 253 K CA 0.380 56.426 56.287 -0.401 0.000 0.856 253 K CB 0.439 32.628 32.500 -0.517 0.000 1.371 253 K HN 0.369 nan 8.250 nan 0.000 0.455 254 Y N -0.542 119.689 120.300 -0.115 0.000 2.421 254 Y HA 0.244 4.791 4.550 -0.004 0.000 0.339 254 Y C 0.946 176.883 175.900 0.062 0.000 0.996 254 Y CA -0.849 57.282 58.100 0.052 0.000 1.046 254 Y CB 2.070 40.650 38.460 0.201 0.000 1.226 254 Y HN 0.183 nan 8.280 nan 0.000 0.445 255 G N 1.537 110.434 108.800 0.162 0.000 2.433 255 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.216 255 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.216 255 G C -0.065 174.880 174.900 0.076 0.000 1.186 255 G CA 0.795 45.945 45.100 0.084 0.000 0.779 255 G HN 0.338 nan 8.290 nan 0.000 0.543 256 V N 0.440 120.403 119.914 0.083 0.000 2.531 256 V HA 0.574 4.692 4.120 -0.004 0.000 0.301 256 V C -1.210 174.950 176.094 0.110 0.000 1.034 256 V CA -0.710 61.603 62.300 0.022 0.000 0.865 256 V CB 1.905 33.648 31.823 -0.135 0.000 0.995 256 V HN 0.236 nan 8.190 nan 0.000 0.424 257 L N 6.804 128.058 121.223 0.051 0.000 2.406 257 L HA 0.659 4.996 4.340 -0.004 0.000 0.270 257 L C -0.904 175.971 176.870 0.008 0.000 0.982 257 L CA 0.115 54.919 54.840 -0.059 0.000 0.843 257 L CB 1.288 43.176 42.059 -0.284 0.000 1.225 257 L HN 0.581 nan 8.230 nan 0.000 0.412 258 I N 4.155 124.805 120.570 0.132 0.000 2.354 258 I HA 0.520 4.687 4.170 -0.004 0.000 0.286 258 I C -0.260 176.039 176.117 0.304 0.000 1.007 258 I CA -0.258 61.201 61.300 0.266 0.000 1.167 258 I CB 1.553 39.825 38.000 0.453 0.000 1.320 258 I HN 0.659 nan 8.210 nan 0.000 0.458 259 S N 4.874 120.771 115.700 0.328 0.000 2.546 259 S HA 0.349 4.817 4.470 -0.004 0.000 0.272 259 S C -0.405 174.325 174.600 0.217 0.000 1.140 259 S CA -0.535 57.789 58.200 0.206 0.000 0.920 259 S CB 1.771 65.021 63.200 0.084 0.000 1.083 259 S HN 0.658 nan 8.310 nan 0.000 0.476 260 Q N 2.219 122.047 119.800 0.047 0.000 2.201 260 Q HA 0.314 4.652 4.340 -0.004 0.000 0.236 260 Q C 0.305 176.316 176.000 0.017 0.000 0.857 260 Q CA -0.152 55.626 55.803 -0.041 0.000 1.025 260 Q CB 0.620 29.207 28.738 -0.251 0.000 1.124 260 Q HN 0.581 nan 8.270 nan 0.000 0.473 261 S N -0.398 115.340 115.700 0.064 0.000 2.554 261 S HA 0.077 4.545 4.470 -0.004 0.000 0.226 261 S C -0.174 174.472 174.600 0.076 0.000 0.980 261 S CA -0.459 57.771 58.200 0.049 0.000 0.939 261 S CB 0.089 63.305 63.200 0.027 0.000 0.832 261 S HN 0.427 nan 8.310 nan 0.000 0.486 262 Y N 4.699 125.001 120.300 0.004 0.000 2.712 262 Y HA 0.059 4.607 4.550 -0.004 0.000 0.333 262 Y C -1.555 174.349 175.900 0.007 0.000 1.225 262 Y CA -1.191 56.912 58.100 0.004 0.000 1.499 262 Y CB 0.732 39.195 38.460 0.004 0.000 1.288 262 Y HN 0.082 nan 8.280 nan 0.000 0.575 263 P HA -0.009 nan 4.420 nan 0.000 0.249 263 P C -0.670 176.298 177.300 -0.554 0.000 1.229 263 P CA 0.535 62.950 63.100 -1.143 0.000 0.788 263 P CB 0.352 31.630 31.700 -0.703 0.000 1.072 264 D N 0.587 120.849 120.400 -0.231 0.000 2.329 264 D HA 0.032 4.669 4.640 -0.004 0.000 0.246 264 D C 0.899 177.181 176.300 -0.030 0.000 1.111 264 D CA -0.136 53.808 54.000 -0.094 0.000 0.941 264 D CB 1.217 41.993 40.800 -0.041 0.000 1.169 264 D HN -0.090 nan 8.370 nan 0.000 0.441 265 D N -0.425 119.989 120.400 0.023 0.000 2.137 265 D HA -0.040 4.598 4.640 -0.004 0.000 0.202 265 D C 0.895 177.194 176.300 -0.000 0.000 0.970 265 D CA 1.074 55.084 54.000 0.017 0.000 0.837 265 D CB 0.442 41.298 40.800 0.094 0.000 0.981 265 D HN 0.321 nan 8.370 nan 0.000 0.475 266 V N -4.654 115.280 119.914 0.033 0.000 3.167 266 V HA 0.876 4.993 4.120 -0.004 0.000 0.310 266 V C -0.178 175.932 176.094 0.027 0.000 1.207 266 V CA -0.393 61.927 62.300 0.034 0.000 1.059 266 V CB 1.620 33.478 31.823 0.059 0.000 1.079 266 V HN 0.299 nan 8.190 nan 0.000 0.446 267 G N 1.710 110.522 108.800 0.020 0.000 3.225 267 G HA2 0.189 4.147 3.960 -0.004 0.000 0.686 267 G HA3 0.189 4.147 3.960 -0.004 0.000 0.686 267 G C -0.131 174.771 174.900 0.003 0.000 1.105 267 G CA 0.135 45.242 45.100 0.012 0.000 0.831 267 G HN 2.662 nan 8.290 nan 0.000 0.578 268 N N 1.020 119.719 118.700 -0.002 0.000 2.689 268 N HA -0.133 4.605 4.740 -0.004 0.000 0.263 268 N C -1.413 174.090 175.510 -0.012 0.000 0.987 268 N CA 1.288 54.334 53.050 -0.008 0.000 0.782 268 N CB -0.463 38.020 38.487 -0.007 0.000 0.903 268 N HN 0.716 nan 8.380 nan 0.000 0.547 269 P HA 0.204 nan 4.420 nan 0.000 0.269 269 P C 0.830 178.105 177.300 -0.042 0.000 1.209 269 P CA 0.067 63.149 63.100 -0.029 0.000 0.776 269 P CB 0.381 32.056 31.700 -0.041 0.000 0.876 270 G N 0.593 109.364 108.800 -0.049 0.000 2.572 270 G HA2 0.358 4.315 3.960 -0.004 0.000 0.261 270 G HA3 0.358 4.315 3.960 -0.004 0.000 0.261 270 G C 0.797 175.646 174.900 -0.085 0.000 1.197 270 G CA -0.159 44.909 45.100 -0.053 0.000 0.870 270 G HN 0.572 nan 8.290 nan 0.000 0.548 271 T N -2.817 111.697 114.554 -0.065 0.000 3.040 271 T HA 0.248 4.596 4.350 -0.004 0.000 0.266 271 T C 1.595 176.261 174.700 -0.056 0.000 1.005 271 T CA 0.709 62.768 62.100 -0.069 0.000 0.906 271 T CB 0.798 69.638 68.868 -0.046 0.000 1.082 271 T HN 0.643 nan 8.240 nan 0.000 0.531 272 G N 0.614 109.386 108.800 -0.048 0.000 3.189 272 G HA2 0.532 4.490 3.960 -0.004 0.000 0.225 272 G HA3 0.532 4.490 3.960 -0.004 0.000 0.225 272 G C 0.592 175.479 174.900 -0.022 0.000 1.159 272 G CA 0.044 45.129 45.100 -0.025 0.000 0.763 272 G HN 0.707 nan 8.290 nan 0.000 0.549 273 A N 1.469 124.257 122.820 -0.053 0.000 3.297 273 A HA 0.633 4.951 4.320 -0.004 0.000 0.304 273 A C -2.599 174.962 177.584 -0.038 0.000 0.963 273 A CA -1.125 50.901 52.037 -0.017 0.000 0.935 273 A CB 0.821 19.823 19.000 0.003 0.000 1.093 273 A HN 0.111 nan 8.150 nan 0.000 0.480 274 P HA 0.146 nan 4.420 nan 0.000 0.264 274 P C -0.873 176.589 177.300 0.270 0.000 1.183 274 P CA 0.552 63.671 63.100 0.033 0.000 0.763 274 P CB 0.338 32.086 31.700 0.080 0.000 0.807 275 F N 1.295 121.340 119.950 0.159 0.000 2.436 275 F HA 0.440 4.965 4.527 -0.003 0.000 0.340 275 F C 1.047 177.036 175.800 0.315 0.000 1.113 275 F CA -1.042 57.079 58.000 0.202 0.000 1.022 275 F CB 1.184 40.349 39.000 0.275 0.000 1.128 275 F HN 0.268 nan 8.300 nan 0.000 0.466 276 S N 0.336 116.272 115.700 0.395 0.000 2.588 276 S HA 0.582 5.049 4.470 -0.004 0.000 0.275 276 S C -1.363 173.308 174.600 0.119 0.000 1.130 276 S CA -1.046 57.383 58.200 0.382 0.000 0.855 276 S CB 2.146 65.503 63.200 0.262 0.000 1.116 276 S HN 0.555 nan 8.310 nan 0.000 0.472 277 D N -0.190 120.301 120.400 0.152 0.000 2.812 277 D HA -0.094 4.544 4.640 -0.004 0.000 0.237 277 D C -0.901 175.203 176.300 -0.327 0.000 1.162 277 D CA 0.645 54.616 54.000 -0.049 0.000 0.740 277 D CB -1.473 39.337 40.800 0.018 0.000 1.000 277 D HN 0.523 nan 8.370 nan 0.000 0.416 278 V N 1.206 120.626 119.914 -0.822 0.000 2.357 278 V HA 0.461 4.578 4.120 -0.004 0.000 0.284 278 V C 0.393 176.379 176.094 -0.180 0.000 1.018 278 V CA -0.675 61.219 62.300 -0.677 0.000 0.841 278 V CB 1.915 33.097 31.823 -1.068 0.000 0.991 278 V HN 0.164 nan 8.190 nan 0.000 0.437 279 N N 3.112 121.735 118.700 -0.127 0.000 2.240 279 N HA 0.633 5.371 4.740 -0.004 0.000 0.302 279 N C -1.285 174.129 175.510 -0.161 0.000 1.106 279 N CA -0.508 52.595 53.050 0.089 0.000 0.778 279 N CB 2.059 40.581 38.487 0.059 0.000 1.431 279 N HN 0.431 nan 8.380 nan 0.000 0.479 280 F N 0.671 120.599 119.950 -0.037 0.000 2.359 280 F HA 0.400 4.925 4.527 -0.004 0.000 0.369 280 F C 0.605 176.426 175.800 0.035 0.000 1.084 280 F CA -0.448 57.508 58.000 -0.072 0.000 1.096 280 F CB 0.884 39.723 39.000 -0.269 0.000 1.335 280 F HN 0.320 nan 8.300 nan 0.000 0.457 281 T N -0.998 113.644 114.554 0.147 0.000 2.838 281 T HA 0.899 5.246 4.350 -0.004 0.000 0.292 281 T C 0.284 175.029 174.700 0.074 0.000 1.113 281 T CA -0.354 61.817 62.100 0.117 0.000 1.008 281 T CB 1.573 70.497 68.868 0.093 0.000 1.259 281 T HN 1.042 nan 8.240 nan 0.000 0.520 282 G N 0.221 109.058 108.800 0.062 0.000 2.509 282 G HA2 0.210 4.168 3.960 -0.004 0.000 0.256 282 G HA3 0.210 4.168 3.960 -0.004 0.000 0.256 282 G C 0.368 175.297 174.900 0.048 0.000 1.152 282 G CA 0.180 45.304 45.100 0.041 0.000 0.951 282 G HN 1.734 nan 8.290 nan 0.000 0.559 283 G N 0.420 109.244 108.800 0.040 0.000 2.569 283 G HA2 0.643 4.600 3.960 -0.004 0.000 0.249 283 G HA3 0.643 4.600 3.960 -0.004 0.000 0.249 283 G C 0.674 175.610 174.900 0.059 0.000 1.216 283 G CA 0.966 46.091 45.100 0.041 0.000 0.845 283 G HN 2.060 nan 8.290 nan 0.000 0.568 284 A N 1.063 123.916 122.820 0.054 0.000 2.546 284 A HA 0.452 4.770 4.320 -0.004 0.000 0.243 284 A C 0.794 178.416 177.584 0.063 0.000 1.063 284 A CA 0.360 52.432 52.037 0.058 0.000 0.757 284 A CB -0.009 19.015 19.000 0.041 0.000 0.991 284 A HN 0.589 nan 8.150 nan 0.000 0.503 285 T N 2.841 117.443 114.554 0.080 0.000 2.753 285 T HA 0.508 4.855 4.350 -0.004 0.000 0.297 285 T C 0.303 175.007 174.700 0.007 0.000 0.981 285 T CA 0.181 62.326 62.100 0.075 0.000 0.956 285 T CB 0.399 69.377 68.868 0.183 0.000 0.936 285 T HN 0.877 nan 8.240 nan 0.000 0.463 286 T N 2.117 116.677 114.554 0.009 0.000 2.792 286 T HA 0.761 5.108 4.350 -0.004 0.000 0.280 286 T C -0.365 174.329 174.700 -0.010 0.000 0.990 286 T CA -0.832 61.265 62.100 -0.005 0.000 0.960 286 T CB 0.529 69.401 68.868 0.008 0.000 0.939 286 T HN 0.441 nan 8.240 nan 0.000 0.439 287 I N 2.642 123.198 120.570 -0.024 0.000 2.466 287 I HA 0.424 4.591 4.170 -0.004 0.000 0.289 287 I C -0.216 175.897 176.117 -0.008 0.000 1.026 287 I CA -1.006 60.282 61.300 -0.020 0.000 1.078 287 I CB 2.238 40.209 38.000 -0.049 0.000 1.249 287 I HN 0.519 nan 8.210 nan 0.000 0.429 288 K N 5.876 126.276 120.400 -0.000 0.000 2.274 288 K HA 0.643 4.961 4.320 -0.004 0.000 0.262 288 K C -0.671 175.928 176.600 -0.002 0.000 0.961 288 K CA -0.672 55.615 56.287 0.001 0.000 0.833 288 K CB 2.714 35.216 32.500 0.002 0.000 1.102 288 K HN 0.487 nan 8.250 nan 0.000 0.436 289 V N -0.291 119.619 119.914 -0.007 0.000 2.881 289 V HA 0.482 4.599 4.120 -0.004 0.000 0.316 289 V C -0.197 175.881 176.094 -0.026 0.000 1.070 289 V CA -1.130 61.159 62.300 -0.019 0.000 0.976 289 V CB 1.616 33.425 31.823 -0.025 0.000 1.038 289 V HN 0.576 nan 8.190 nan 0.000 0.446 290 N N 1.863 120.539 118.700 -0.039 0.000 2.354 290 N HA 0.230 4.967 4.740 -0.004 0.000 0.246 290 N C 1.005 176.488 175.510 -0.045 0.000 1.285 290 N CA 0.295 53.321 53.050 -0.040 0.000 0.925 290 N CB -0.083 38.375 38.487 -0.048 0.000 1.174 290 N HN 0.853 nan 8.380 nan 0.000 0.478 291 N N 0.151 118.829 118.700 -0.038 0.000 2.149 291 N HA -0.167 4.571 4.740 -0.004 0.000 0.188 291 N C 0.837 176.318 175.510 -0.048 0.000 1.019 291 N CA 1.166 54.195 53.050 -0.036 0.000 0.857 291 N CB 0.023 38.493 38.487 -0.029 0.000 0.997 291 N HN 0.555 nan 8.380 nan 0.000 0.426 292 A N 0.353 123.136 122.820 -0.062 0.000 2.275 292 A HA 0.458 4.776 4.320 -0.004 0.000 0.212 292 A C 0.833 178.348 177.584 -0.116 0.000 1.201 292 A CA -0.156 51.834 52.037 -0.078 0.000 0.843 292 A CB 0.098 19.052 19.000 -0.076 0.000 0.873 292 A HN 0.281 nan 8.150 nan 0.000 0.492 293 A N -0.480 122.268 122.820 -0.121 0.000 2.272 293 A HA 0.581 4.899 4.320 -0.004 0.000 0.275 293 A C 0.350 177.829 177.584 -0.173 0.000 1.096 293 A CA 0.034 51.964 52.037 -0.179 0.000 0.822 293 A CB 0.060 18.975 19.000 -0.142 0.000 1.088 293 A HN 0.200 nan 8.150 nan 0.000 0.495 294 T N 0.583 114.977 114.554 -0.268 0.000 2.867 294 T HA 0.365 4.713 4.350 -0.004 0.000 0.282 294 T C 1.286 175.972 174.700 -0.024 0.000 1.000 294 T CA -0.473 61.527 62.100 -0.167 0.000 1.042 294 T CB 1.335 70.014 68.868 -0.314 0.000 0.973 294 T HN 0.652 nan 8.240 nan 0.000 0.465 295 R N 1.425 121.958 120.500 0.056 0.000 2.060 295 R HA 0.163 4.501 4.340 -0.004 0.000 0.225 295 R C 0.083 176.469 176.300 0.144 0.000 1.155 295 R CA 0.822 56.977 56.100 0.093 0.000 0.930 295 R CB 0.008 30.378 30.300 0.115 0.000 0.829 295 R HN 0.332 nan 8.270 nan 0.000 0.433 296 V N 0.907 120.940 119.914 0.198 0.000 2.623 296 V HA 0.267 4.384 4.120 -0.004 0.000 0.304 296 V C -0.736 175.512 176.094 0.257 0.000 1.054 296 V CA -0.612 61.798 62.300 0.184 0.000 0.882 296 V CB 2.126 33.975 31.823 0.043 0.000 1.002 296 V HN 0.230 nan 8.190 nan 0.000 0.424 297 T N 3.974 118.681 114.554 0.255 0.000 2.848 297 T HA 0.638 4.986 4.350 -0.004 0.000 0.285 297 T C -0.782 174.018 174.700 0.167 0.000 0.995 297 T CA -0.403 61.819 62.100 0.203 0.000 0.970 297 T CB 1.821 70.809 68.868 0.201 0.000 0.976 297 T HN 0.345 nan 8.240 nan 0.000 0.441 298 V N 3.269 123.283 119.914 0.168 0.000 2.444 298 V HA 0.546 4.664 4.120 -0.004 0.000 0.294 298 V C -0.304 175.856 176.094 0.111 0.000 1.022 298 V CA -0.714 61.700 62.300 0.190 0.000 0.850 298 V CB 1.578 33.517 31.823 0.192 0.000 0.992 298 V HN 0.854 nan 8.190 nan 0.000 0.426 299 E N 3.670 123.936 120.200 0.110 0.000 2.593 299 E HA 0.439 4.787 4.350 -0.004 0.000 0.232 299 E C -1.222 175.396 176.600 0.029 0.000 1.026 299 E CA -0.121 56.310 56.400 0.053 0.000 0.772 299 E CB 0.849 30.573 29.700 0.039 0.000 1.310 299 E HN 0.687 nan 8.360 nan 0.000 0.413 300 C N 2.849 122.144 119.300 -0.007 0.000 2.319 300 C HA 0.640 5.097 4.460 -0.004 0.000 0.335 300 C C 1.591 176.529 174.990 -0.087 0.000 1.274 300 C CA -0.282 58.694 59.018 -0.069 0.000 1.806 300 C CB 0.853 28.547 27.740 -0.076 0.000 2.329 300 C HN 0.962 nan 8.230 nan 0.000 0.524 301 G N 1.687 110.417 108.800 -0.117 0.000 2.539 301 G HA2 0.028 3.986 3.960 -0.004 0.000 0.215 301 G HA3 0.028 3.986 3.960 -0.004 0.000 0.215 301 G C 0.334 175.173 174.900 -0.101 0.000 1.141 301 G CA 0.467 45.509 45.100 -0.096 0.000 0.806 301 G HN 0.659 nan 8.290 nan 0.000 0.533 302 N N -0.638 117.980 118.700 -0.136 0.000 2.747 302 N HA 0.285 5.023 4.740 -0.004 0.000 0.262 302 N C -1.767 173.694 175.510 -0.082 0.000 1.261 302 N CA -0.442 52.550 53.050 -0.097 0.000 0.809 302 N CB 0.519 38.957 38.487 -0.082 0.000 1.450 302 N HN -0.066 nan 8.380 nan 0.000 0.560 303 C N 0.950 120.227 119.300 -0.039 0.000 2.797 303 C HA 0.870 5.328 4.460 -0.004 0.000 0.306 303 C C -0.311 174.692 174.990 0.021 0.000 1.207 303 C CA -0.398 58.663 59.018 0.071 0.000 1.507 303 C CB 1.548 29.312 27.740 0.039 0.000 2.028 303 C HN 0.692 nan 8.230 nan 0.000 0.475 304 S N 0.160 115.960 115.700 0.166 0.000 2.588 304 S HA 0.971 5.439 4.470 -0.004 0.000 0.275 304 S C -0.232 174.531 174.600 0.271 0.000 1.130 304 S CA 0.360 58.627 58.200 0.111 0.000 0.855 304 S CB 1.950 65.219 63.200 0.116 0.000 1.116 304 S HN 1.903 nan 8.310 nan 0.000 0.472 305 G N 1.686 110.572 108.800 0.144 0.000 2.541 305 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.686 305 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.686 305 G C -1.469 173.545 174.900 0.189 0.000 1.286 305 G CA -1.103 44.140 45.100 0.238 0.000 0.894 305 G HN 0.710 nan 8.290 nan 0.000 0.575 306 N N 0.445 119.294 118.700 0.249 0.000 2.558 306 N HA 0.392 5.130 4.740 -0.004 0.000 0.233 306 N C -0.708 175.035 175.510 0.389 0.000 1.038 306 N CA -0.435 52.739 53.050 0.206 0.000 0.934 306 N CB 0.482 39.051 38.487 0.137 0.000 1.175 306 N HN 0.460 nan 8.380 nan 0.000 0.512 307 W N 1.862 123.180 121.300 0.030 0.000 2.437 307 W HA 0.203 4.862 4.660 -0.001 0.000 0.312 307 W C 0.532 177.141 176.519 0.150 0.000 1.242 307 W CA -0.960 56.442 57.345 0.094 0.000 1.340 307 W CB -0.418 28.996 29.460 -0.077 0.000 1.327 307 W HN 0.339 nan 8.180 nan 0.000 0.476 308 N N 2.850 121.847 118.700 0.496 0.000 2.437 308 N HA 0.039 4.777 4.740 -0.004 0.000 0.243 308 N C -0.411 175.515 175.510 0.694 0.000 1.041 308 N CA -0.283 53.029 53.050 0.436 0.000 0.940 308 N CB 0.388 39.047 38.487 0.287 0.000 1.133 308 N HN 0.348 nan 8.380 nan 0.000 0.506 309 W N 2.032 123.503 121.300 0.286 0.000 3.067 309 W HA 0.197 4.856 4.660 -0.002 0.000 0.417 309 W C 1.820 178.466 176.519 0.213 0.000 1.029 309 W CA -0.545 56.983 57.345 0.306 0.000 1.992 309 W CB -0.909 28.703 29.460 0.255 0.000 1.122 309 W HN 0.601 nan 8.180 nan 0.000 0.681 310 S N -0.358 115.563 115.700 0.368 0.000 2.400 310 S HA -0.221 4.246 4.470 -0.004 0.000 0.232 310 S C 1.433 176.146 174.600 0.189 0.000 1.025 310 S CA 1.163 59.508 58.200 0.242 0.000 0.993 310 S CB -0.058 63.251 63.200 0.183 0.000 0.808 310 S HN 0.208 nan 8.310 nan 0.000 0.478 311 Q N 0.375 120.289 119.800 0.191 0.000 2.280 311 Q HA 0.407 4.744 4.340 -0.004 0.000 0.201 311 Q C -0.296 175.757 176.000 0.089 0.000 0.890 311 Q CA -0.137 55.746 55.803 0.135 0.000 0.947 311 Q CB 0.169 28.988 28.738 0.136 0.000 1.081 311 Q HN 0.529 nan 8.270 nan 0.000 0.502 312 L N 1.053 122.294 121.223 0.030 0.000 2.290 312 L HA 0.316 4.653 4.340 -0.004 0.000 0.284 312 L C -0.637 176.211 176.870 -0.036 0.000 1.078 312 L CA 0.510 55.244 54.840 -0.177 0.000 0.815 312 L CB 1.441 43.100 42.059 -0.666 0.000 1.162 312 L HN -0.172 nan 8.230 nan 0.000 0.435 313 T N 4.749 119.276 114.554 -0.045 0.000 2.841 313 T HA 0.653 5.001 4.350 -0.004 0.000 0.285 313 T C -0.963 173.730 174.700 -0.011 0.000 0.991 313 T CA -0.424 61.684 62.100 0.013 0.000 0.966 313 T CB 1.456 70.336 68.868 0.021 0.000 0.962 313 T HN 0.343 nan 8.240 nan 0.000 0.438 314 V N 3.675 123.611 119.914 0.036 0.000 2.588 314 V HA 0.809 4.927 4.120 -0.004 0.000 0.304 314 V C 0.195 176.315 176.094 0.044 0.000 1.042 314 V CA -0.854 61.460 62.300 0.023 0.000 0.877 314 V CB 1.917 33.755 31.823 0.024 0.000 0.996 314 V HN 1.097 nan 8.190 nan 0.000 0.425 315 T N 0.322 114.890 114.554 0.023 0.000 2.901 315 T HA 0.941 5.288 4.350 -0.004 0.000 0.293 315 T C 0.017 174.723 174.700 0.011 0.000 1.084 315 T CA -0.141 61.971 62.100 0.019 0.000 1.008 315 T CB 1.840 70.715 68.868 0.012 0.000 1.170 315 T HN 2.167 nan 8.240 nan 0.000 0.509 316 G N -0.747 108.057 108.800 0.007 0.000 2.712 316 G HA2 0.416 4.374 3.960 -0.004 0.000 0.683 316 G HA3 0.416 4.374 3.960 -0.004 0.000 0.683 316 G C 0.503 175.400 174.900 -0.006 0.000 1.320 316 G CA 0.232 45.330 45.100 -0.002 0.000 0.847 316 G HN 2.615 nan 8.290 nan 0.000 0.553 317 G N -0.091 108.698 108.800 -0.017 0.000 2.582 317 G HA2 0.206 4.163 3.960 -0.004 0.000 0.288 317 G HA3 0.206 4.163 3.960 -0.004 0.000 0.288 317 G C 0.309 175.198 174.900 -0.018 0.000 1.247 317 G CA 1.843 46.926 45.100 -0.028 0.000 0.972 317 G HN 2.351 nan 8.290 nan 0.000 0.557 318 K N -0.616 119.772 120.400 -0.020 0.000 2.400 318 K HA 0.826 5.144 4.320 -0.004 0.000 0.246 318 K C 0.073 176.686 176.600 0.021 0.000 0.995 318 K CA -0.325 55.959 56.287 -0.005 0.000 0.840 318 K CB 1.978 34.469 32.500 -0.015 0.000 1.293 318 K HN 1.680 nan 8.250 nan 0.000 0.445 319 A N 1.163 124.005 122.820 0.037 0.000 2.498 319 A HA 0.416 4.734 4.320 -0.004 0.000 0.239 319 A C 0.550 178.188 177.584 0.089 0.000 1.068 319 A CA 0.446 52.526 52.037 0.072 0.000 0.766 319 A CB -0.100 18.935 19.000 0.057 0.000 1.003 319 A HN 0.853 nan 8.150 nan 0.000 0.497 320 G N 0.089 108.976 108.800 0.146 0.000 2.630 320 G HA2 0.569 4.527 3.960 -0.004 0.000 0.223 320 G HA3 0.569 4.527 3.960 -0.004 0.000 0.223 320 G C 0.073 175.065 174.900 0.154 0.000 1.434 320 G CA 0.395 45.602 45.100 0.177 0.000 1.057 320 G HN 1.379 nan 8.290 nan 0.000 0.570 321 T N -2.136 112.516 114.554 0.163 0.000 2.893 321 T HA 0.632 4.979 4.350 -0.004 0.000 0.293 321 T C -0.839 173.931 174.700 0.117 0.000 1.027 321 T CA -0.704 61.467 62.100 0.119 0.000 0.988 321 T CB 1.990 70.913 68.868 0.092 0.000 1.043 321 T HN 0.245 nan 8.240 nan 0.000 0.461 322 I N 2.429 123.050 120.570 0.084 0.000 2.382 322 I HA 0.401 4.569 4.170 -0.004 0.000 0.285 322 I C -0.113 176.005 176.117 0.003 0.000 1.007 322 I CA -0.728 60.604 61.300 0.053 0.000 1.142 322 I CB 1.445 39.475 38.000 0.050 0.000 1.289 322 I HN 0.746 nan 8.210 nan 0.000 0.453 323 K N 4.037 124.431 120.400 -0.011 0.000 2.579 323 K HA 0.240 4.557 4.320 -0.004 0.000 0.225 323 K C 0.584 177.133 176.600 -0.085 0.000 0.992 323 K CA -0.121 56.141 56.287 -0.041 0.000 1.018 323 K CB 1.346 33.835 32.500 -0.018 0.000 1.249 323 K HN 0.625 nan 8.250 nan 0.000 0.489 324 S N 0.664 116.269 115.700 -0.158 0.000 2.557 324 S HA 0.005 4.472 4.470 -0.004 0.000 0.223 324 S C 0.637 175.070 174.600 -0.278 0.000 0.969 324 S CA 0.211 58.237 58.200 -0.289 0.000 0.927 324 S CB -0.188 62.737 63.200 -0.460 0.000 0.806 324 S HN 0.739 nan 8.310 nan 0.000 0.489 325 D N 2.472 122.768 120.400 -0.173 0.000 3.685 325 D HA -0.292 4.345 4.640 -0.004 0.000 0.152 325 D C 0.577 176.781 176.300 -0.160 0.000 0.966 325 D CA 2.139 56.055 54.000 -0.140 0.000 1.085 325 D CB -1.123 39.605 40.800 -0.119 0.000 0.521 325 D HN 0.332 nan 8.370 nan 0.000 0.543 326 K N -0.028 120.285 120.400 -0.146 0.000 2.418 326 K HA 0.418 4.735 4.320 -0.004 0.000 0.195 326 K C 0.419 176.901 176.600 -0.197 0.000 1.035 326 K CA 0.570 56.779 56.287 -0.130 0.000 1.003 326 K CB 0.131 32.586 32.500 -0.074 0.000 0.793 326 K HN 0.352 nan 8.250 nan 0.000 0.494 327 A N 1.878 124.492 122.820 -0.344 0.000 2.371 327 A HA 0.192 4.510 4.320 -0.004 0.000 0.257 327 A C -0.531 176.748 177.584 -0.509 0.000 1.089 327 A CA -0.064 51.628 52.037 -0.576 0.000 0.794 327 A CB 0.294 18.506 19.000 -1.312 0.000 1.029 327 A HN 0.097 nan 8.150 nan 0.000 0.488 328 K N 1.676 121.832 120.400 -0.407 0.000 2.307 328 K HA 0.522 4.840 4.320 -0.004 0.000 0.263 328 K C -1.232 175.208 176.600 -0.268 0.000 0.973 328 K CA 0.049 56.175 56.287 -0.267 0.000 0.846 328 K CB 1.690 34.113 32.500 -0.127 0.000 1.100 328 K HN 0.621 nan 8.250 nan 0.000 0.438 329 I N 2.980 123.373 120.570 -0.296 0.000 2.336 329 I HA 0.192 4.359 4.170 -0.004 0.000 0.292 329 I C -0.186 175.876 176.117 -0.092 0.000 0.991 329 I CA -0.571 60.554 61.300 -0.292 0.000 1.227 329 I CB 1.562 39.226 38.000 -0.560 0.000 1.366 329 I HN 0.543 nan 8.210 nan 0.000 0.466 330 T N 3.394 117.966 114.554 0.029 0.000 2.791 330 T HA 0.518 4.866 4.350 -0.004 0.000 0.288 330 T C 0.390 175.232 174.700 0.236 0.000 0.999 330 T CA -0.757 61.407 62.100 0.107 0.000 0.952 330 T CB 1.572 70.502 68.868 0.103 0.000 0.938 330 T HN 0.718 nan 8.240 nan 0.000 0.444 331 G N 0.963 109.915 108.800 0.255 0.000 2.563 331 G HA2 0.666 4.623 3.960 -0.004 0.000 0.283 331 G HA3 0.666 4.623 3.960 -0.004 0.000 0.283 331 G C 0.395 175.429 174.900 0.222 0.000 1.309 331 G CA -0.199 45.111 45.100 0.352 0.000 1.022 331 G HN 1.437 nan 8.290 nan 0.000 0.501 332 G N -1.749 107.173 108.800 0.203 0.000 2.784 332 G HA2 0.191 4.148 3.960 -0.004 0.000 0.686 332 G HA3 0.191 4.148 3.960 -0.004 0.000 0.686 332 G C -0.598 174.402 174.900 0.167 0.000 1.156 332 G CA 0.098 45.362 45.100 0.274 0.000 0.757 332 G HN 0.814 nan 8.290 nan 0.000 0.642 333 Q N 0.976 120.884 119.800 0.179 0.000 2.363 333 Q HA 0.671 5.008 4.340 -0.004 0.000 0.265 333 Q C 0.203 176.283 176.000 0.133 0.000 1.032 333 Q CA -0.766 55.060 55.803 0.039 0.000 0.746 333 Q CB 0.748 29.505 28.738 0.032 0.000 1.237 333 Q HN 1.484 nan 8.270 nan 0.000 0.475 334 Y N 1.455 121.773 120.300 0.028 0.000 2.749 334 Y HA 0.288 4.836 4.550 -0.005 0.000 0.314 334 Y C -0.729 175.194 175.900 0.038 0.000 0.910 334 Y CA -0.520 57.596 58.100 0.027 0.000 1.004 334 Y CB 0.038 38.519 38.460 0.035 0.000 1.436 334 Y HN 0.330 nan 8.280 nan 0.000 0.576 335 L N 0.000 121.006 121.223 -0.361 0.000 2.949 335 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 335 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 335 L CB 0.000 41.887 42.059 -0.286 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502