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 1m3z_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.024 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.715 31.700 0.026 0.000 0.726 4 S N 1.507 117.221 115.700 0.022 0.000 2.552 4 S HA 0.728 5.216 4.470 0.030 0.000 0.314 4 S C -0.740 173.872 174.600 0.020 0.000 1.099 4 S CA -0.511 57.703 58.200 0.023 0.000 1.070 4 S CB 0.194 63.409 63.200 0.024 0.000 0.998 4 S HN 0.278 nan 8.310 nan 0.000 0.474 5 I N 5.418 126.000 120.570 0.020 0.000 2.404 5 I HA 0.457 4.645 4.170 0.030 0.000 0.293 5 I C 0.075 176.198 176.117 0.010 0.000 0.992 5 I CA -0.984 60.324 61.300 0.012 0.000 1.149 5 I CB 1.563 39.568 38.000 0.008 0.000 1.315 5 I HN 0.513 nan 8.210 nan 0.000 0.446 6 V N 4.510 124.426 119.914 0.004 0.000 2.850 6 V HA 0.655 4.793 4.120 0.030 0.000 0.315 6 V C -0.085 176.002 176.094 -0.011 0.000 1.064 6 V CA -0.811 61.489 62.300 -0.000 0.000 0.979 6 V CB 1.935 33.758 31.823 0.000 0.000 1.039 6 V HN 0.452 nan 8.190 nan 0.000 0.452 7 I N 2.919 123.478 120.570 -0.019 0.000 2.297 7 I HA 0.460 4.648 4.170 0.030 0.000 0.291 7 I C 1.333 177.428 176.117 -0.036 0.000 1.033 7 I CA -0.112 61.169 61.300 -0.031 0.000 1.253 7 I CB 1.406 39.380 38.000 -0.044 0.000 1.396 7 I HN 0.890 nan 8.210 nan 0.000 0.476 8 A N 4.909 127.714 122.820 -0.025 0.000 1.930 8 A HA 0.066 4.404 4.320 0.030 0.000 0.215 8 A C 0.961 178.532 177.584 -0.021 0.000 1.176 8 A CA 1.162 53.188 52.037 -0.019 0.000 0.632 8 A CB -0.026 18.970 19.000 -0.007 0.000 0.819 8 A HN 0.719 nan 8.150 nan 0.000 0.445 9 S N -3.273 112.417 115.700 -0.016 0.000 2.588 9 S HA 0.760 5.247 4.470 0.030 0.000 0.269 9 S C -0.779 173.833 174.600 0.021 0.000 1.157 9 S CA -0.115 58.089 58.200 0.006 0.000 0.824 9 S CB 1.280 64.505 63.200 0.042 0.000 1.126 9 S HN 1.634 nan 8.310 nan 0.000 0.464 10 A N 0.248 123.123 122.820 0.093 0.000 2.574 10 A HA 1.023 5.361 4.320 0.030 0.000 0.297 10 A C -0.623 177.137 177.584 0.294 0.000 1.062 10 A CA -0.422 51.705 52.037 0.151 0.000 0.686 10 A CB 1.141 20.202 19.000 0.101 0.000 1.285 10 A HN 2.277 nan 8.150 nan 0.000 0.403 11 A N 0.942 123.875 122.820 0.188 0.000 2.606 11 A HA 0.961 5.299 4.320 0.030 0.000 0.293 11 A C -0.621 177.013 177.584 0.083 0.000 1.082 11 A CA -0.384 51.735 52.037 0.137 0.000 0.685 11 A CB 1.407 20.458 19.000 0.085 0.000 1.284 11 A HN 1.850 nan 8.150 nan 0.000 0.408 12 R N -0.512 120.017 120.500 0.047 0.000 2.740 12 R HA 0.759 5.116 4.340 0.030 0.000 0.273 12 R C -0.317 175.990 176.300 0.012 0.000 0.998 12 R CA -0.029 56.084 56.100 0.021 0.000 0.900 12 R CB 1.212 31.527 30.300 0.025 0.000 1.223 12 R HN 0.890 nan 8.270 nan 0.000 0.466 13 T N -0.338 114.213 114.554 -0.005 0.000 2.868 13 T HA 0.525 4.893 4.350 0.030 0.000 0.292 13 T C 0.851 175.590 174.700 0.066 0.000 1.028 13 T CA -0.284 61.833 62.100 0.028 0.000 1.059 13 T CB 0.981 69.798 68.868 -0.085 0.000 0.991 13 T HN 0.809 nan 8.240 nan 0.000 0.531 14 A N 1.457 124.358 122.820 0.136 0.000 2.536 14 A HA 0.422 4.760 4.320 0.030 0.000 0.234 14 A C 0.373 178.056 177.584 0.165 0.000 1.076 14 A CA -0.528 51.574 52.037 0.108 0.000 0.769 14 A CB -0.279 18.788 19.000 0.112 0.000 1.020 14 A HN 0.901 nan 8.150 nan 0.000 0.508 15 V N 2.122 122.073 119.914 0.062 0.000 2.364 15 V HA 0.486 4.623 4.120 0.030 0.000 0.272 15 V C 1.112 177.227 176.094 0.036 0.000 1.036 15 V CA 0.153 62.497 62.300 0.074 0.000 0.880 15 V CB 0.785 32.614 31.823 0.009 0.000 0.991 15 V HN 1.123 nan 8.190 nan 0.000 0.460 16 G N 3.503 112.341 108.800 0.063 0.000 2.444 16 G HA2 0.416 4.393 3.960 0.030 0.000 0.268 16 G HA3 0.416 4.393 3.960 0.030 0.000 0.268 16 G C 0.063 174.937 174.900 -0.043 0.000 1.203 16 G CA -0.275 44.744 45.100 -0.135 0.000 0.835 16 G HN 0.645 nan 8.290 nan 0.000 0.543 17 S N 0.215 115.890 115.700 -0.041 0.000 2.592 17 S HA 0.235 4.723 4.470 0.030 0.000 0.271 17 S C -0.018 174.624 174.600 0.070 0.000 1.326 17 S CA -0.428 57.790 58.200 0.030 0.000 1.024 17 S CB 0.754 64.022 63.200 0.112 0.000 0.921 17 S HN 0.429 nan 8.310 nan 0.000 0.527 18 F N 3.576 123.476 119.950 -0.083 0.000 2.623 18 F HA -0.015 4.529 4.527 0.028 0.000 0.383 18 F C 1.136 176.926 175.800 -0.017 0.000 1.077 18 F CA -0.225 57.745 58.000 -0.049 0.000 1.268 18 F CB -0.479 38.494 39.000 -0.045 0.000 1.053 18 F HN 0.639 nan 8.300 nan 0.000 0.571 19 N N 2.661 121.082 118.700 -0.465 0.000 2.686 19 N HA -0.226 4.532 4.740 0.030 0.000 0.249 19 N C 0.468 175.889 175.510 -0.148 0.000 1.082 19 N CA 0.952 53.794 53.050 -0.348 0.000 0.725 19 N CB -1.336 36.878 38.487 -0.456 0.000 1.009 19 N HN 0.821 nan 8.380 nan 0.000 0.545 20 G N -0.192 108.552 108.800 -0.092 0.000 3.434 20 G HA2 0.528 4.505 3.960 0.030 0.000 0.192 20 G HA3 0.528 4.505 3.960 0.030 0.000 0.192 20 G C 1.117 175.941 174.900 -0.128 0.000 1.704 20 G CA 0.463 45.508 45.100 -0.090 0.000 0.936 20 G HN 0.295 nan 8.290 nan 0.000 0.623 21 A N -0.658 122.012 122.820 -0.250 0.000 1.972 21 A HA 0.168 4.506 4.320 0.030 0.000 0.219 21 A C 1.528 178.980 177.584 -0.220 0.000 1.169 21 A CA 1.260 53.094 52.037 -0.338 0.000 0.635 21 A CB -0.417 18.221 19.000 -0.603 0.000 0.810 21 A HN 0.323 nan 8.150 nan 0.000 0.446 22 F N -0.832 119.099 119.950 -0.031 0.000 2.684 22 F HA 0.473 5.021 4.527 0.034 0.000 0.298 22 F C 1.978 177.740 175.800 -0.064 0.000 1.120 22 F CA -0.786 57.176 58.000 -0.063 0.000 1.332 22 F CB -0.843 38.076 39.000 -0.136 0.000 0.986 22 F HN 0.210 nan 8.300 nan 0.000 0.524 23 A N 0.329 123.185 122.820 0.060 0.000 2.024 23 A HA -0.174 4.164 4.320 0.030 0.000 0.220 23 A C 1.692 179.276 177.584 -0.001 0.000 1.164 23 A CA 1.714 53.742 52.037 -0.016 0.000 0.643 23 A CB -0.354 18.606 19.000 -0.067 0.000 0.806 23 A HN 0.360 nan 8.150 nan 0.000 0.451 24 N N -0.502 118.218 118.700 0.033 0.000 2.365 24 N HA 0.084 4.842 4.740 0.030 0.000 0.257 24 N C -0.982 174.546 175.510 0.031 0.000 1.287 24 N CA 0.108 53.172 53.050 0.023 0.000 0.882 24 N CB 0.940 39.440 38.487 0.021 0.000 1.250 24 N HN 0.166 nan 8.380 nan 0.000 0.507 25 T N 2.537 117.110 114.554 0.031 0.000 2.756 25 T HA 0.349 4.717 4.350 0.030 0.000 0.290 25 T C -2.493 172.138 174.700 -0.114 0.000 0.985 25 T CA -1.301 60.784 62.100 -0.026 0.000 0.955 25 T CB 2.059 70.895 68.868 -0.054 0.000 0.930 25 T HN -0.037 nan 8.240 nan 0.000 0.451 26 P HA 0.177 nan 4.420 nan 0.000 0.267 26 P C 0.604 177.746 177.300 -0.263 0.000 1.200 26 P CA -0.234 62.759 63.100 -0.179 0.000 0.772 26 P CB 0.510 32.070 31.700 -0.233 0.000 0.855 27 A N 2.942 125.666 122.820 -0.160 0.000 1.940 27 A HA -0.236 4.101 4.320 0.030 0.000 0.219 27 A C 1.946 179.442 177.584 -0.147 0.000 1.176 27 A CA 1.743 53.685 52.037 -0.157 0.000 0.631 27 A CB -1.696 17.261 19.000 -0.072 0.000 0.814 27 A HN 0.819 nan 8.150 nan 0.000 0.446 28 H N -0.783 118.240 119.070 -0.079 0.000 2.491 28 H HA -0.007 4.565 4.556 0.026 0.000 0.290 28 H C 1.392 176.693 175.328 -0.046 0.000 1.050 28 H CA 1.334 57.346 56.048 -0.059 0.000 1.309 28 H CB -0.258 29.485 29.762 -0.033 0.000 1.392 28 H HN 0.641 nan 8.280 nan 0.000 0.554 29 E N 1.004 120.948 120.200 -0.425 0.000 2.107 29 E HA -0.027 4.341 4.350 0.030 0.000 0.191 29 E C 2.563 179.121 176.600 -0.071 0.000 0.982 29 E CA 0.570 56.875 56.400 -0.159 0.000 0.809 29 E CB 0.176 29.805 29.700 -0.119 0.000 0.756 29 E HN 0.448 nan 8.360 nan 0.000 0.459 30 L N 0.597 121.607 121.223 -0.355 0.000 2.046 30 L HA -0.101 4.256 4.340 0.030 0.000 0.208 30 L C 2.635 179.382 176.870 -0.206 0.000 1.077 30 L CA 1.268 55.803 54.840 -0.507 0.000 0.747 30 L CB -0.805 40.839 42.059 -0.691 0.000 0.896 30 L HN 0.221 nan 8.230 nan 0.000 0.432 31 G N -0.216 108.502 108.800 -0.136 0.000 2.446 31 G HA2 -0.282 3.696 3.960 0.030 0.000 0.217 31 G HA3 -0.282 3.696 3.960 0.030 0.000 0.217 31 G C 1.770 176.663 174.900 -0.011 0.000 1.168 31 G CA 0.893 45.956 45.100 -0.061 0.000 0.771 31 G HN 0.471 nan 8.290 nan 0.000 0.551 32 A N -0.018 122.818 122.820 0.027 0.000 1.933 32 A HA 0.004 4.342 4.320 0.030 0.000 0.218 32 A C 2.514 180.130 177.584 0.053 0.000 1.175 32 A CA 2.401 54.469 52.037 0.051 0.000 0.628 32 A CB -0.839 18.211 19.000 0.084 0.000 0.814 32 A HN 0.300 nan 8.150 nan 0.000 0.444 33 T N -0.138 114.467 114.554 0.086 0.000 2.821 33 T HA -0.104 4.264 4.350 0.030 0.000 0.267 33 T C 2.005 176.742 174.700 0.062 0.000 1.046 33 T CA 1.829 63.993 62.100 0.106 0.000 1.139 33 T CB -0.556 68.468 68.868 0.259 0.000 0.871 33 T HN 0.587 nan 8.240 nan 0.000 0.454 34 V N 0.021 119.954 119.914 0.032 0.000 2.453 34 V HA -0.021 4.117 4.120 0.030 0.000 0.247 34 V C 2.216 178.319 176.094 0.017 0.000 1.048 34 V CA 1.191 63.502 62.300 0.018 0.000 1.049 34 V CB -1.030 30.789 31.823 -0.007 0.000 0.672 34 V HN 0.445 nan 8.190 nan 0.000 0.457 35 I N 1.207 121.782 120.570 0.009 0.000 2.163 35 I HA -0.212 3.976 4.170 0.030 0.000 0.243 35 I C 2.860 178.986 176.117 0.015 0.000 1.085 35 I CA 2.003 63.306 61.300 0.006 0.000 1.347 35 I CB -0.575 37.424 38.000 -0.000 0.000 1.044 35 I HN 0.290 nan 8.210 nan 0.000 0.408 36 S N 0.627 116.340 115.700 0.021 0.000 2.383 36 S HA -0.208 4.280 4.470 0.030 0.000 0.229 36 S C 2.209 176.824 174.600 0.025 0.000 1.030 36 S CA 1.425 59.638 58.200 0.021 0.000 1.002 36 S CB -0.369 62.844 63.200 0.022 0.000 0.829 36 S HN 0.566 nan 8.310 nan 0.000 0.467 37 A N 1.223 124.062 122.820 0.031 0.000 1.898 37 A HA -0.042 4.296 4.320 0.030 0.000 0.216 37 A C 2.431 180.042 177.584 0.045 0.000 1.181 37 A CA 1.628 53.688 52.037 0.039 0.000 0.620 37 A CB -0.898 18.129 19.000 0.044 0.000 0.819 37 A HN 0.533 nan 8.150 nan 0.000 0.442 38 V N -2.758 117.181 119.914 0.041 0.000 2.453 38 V HA -0.108 4.030 4.120 0.030 0.000 0.247 38 V C 2.151 178.265 176.094 0.033 0.000 1.048 38 V CA 1.404 63.730 62.300 0.044 0.000 1.049 38 V CB -0.948 30.894 31.823 0.032 0.000 0.672 38 V HN 0.233 nan 8.190 nan 0.000 0.457 39 L N 0.886 122.123 121.223 0.024 0.000 2.017 39 L HA -0.081 4.277 4.340 0.030 0.000 0.208 39 L C 2.809 179.693 176.870 0.023 0.000 1.073 39 L CA 2.331 57.183 54.840 0.019 0.000 0.745 39 L CB -1.568 40.500 42.059 0.015 0.000 0.894 39 L HN 0.567 nan 8.230 nan 0.000 0.432 40 E N 0.138 120.353 120.200 0.025 0.000 2.077 40 E HA -0.236 4.132 4.350 0.030 0.000 0.193 40 E C 2.289 178.909 176.600 0.033 0.000 0.989 40 E CA 1.213 57.628 56.400 0.026 0.000 0.800 40 E CB 0.054 29.769 29.700 0.025 0.000 0.746 40 E HN 0.416 nan 8.360 nan 0.000 0.452 41 R N -0.320 120.207 120.500 0.045 0.000 2.148 41 R HA -0.025 4.333 4.340 0.030 0.000 0.227 41 R C 2.151 178.480 176.300 0.049 0.000 1.103 41 R CA 1.055 57.191 56.100 0.059 0.000 0.983 41 R CB -0.101 30.254 30.300 0.092 0.000 0.874 41 R HN 0.127 nan 8.270 nan 0.000 0.451 42 A N -0.190 122.652 122.820 0.037 0.000 2.238 42 A HA 0.243 4.581 4.320 0.030 0.000 0.210 42 A C 1.309 178.906 177.584 0.020 0.000 1.179 42 A CA 0.579 52.631 52.037 0.026 0.000 0.827 42 A CB 0.144 19.155 19.000 0.019 0.000 0.856 42 A HN 0.382 nan 8.150 nan 0.000 0.488 43 G N -0.829 107.983 108.800 0.021 0.000 2.198 43 G HA2 -0.171 3.807 3.960 0.030 0.000 0.260 43 G HA3 -0.171 3.807 3.960 0.030 0.000 0.260 43 G C 0.014 174.922 174.900 0.013 0.000 1.025 43 G CA 0.342 45.452 45.100 0.016 0.000 0.769 43 G HN 0.821 nan 8.290 nan 0.000 0.507 44 V N 0.348 120.270 119.914 0.013 0.000 2.435 44 V HA 0.792 4.930 4.120 0.030 0.000 0.290 44 V C 0.830 176.930 176.094 0.010 0.000 1.030 44 V CA -0.372 61.935 62.300 0.011 0.000 0.881 44 V CB 1.586 33.415 31.823 0.009 0.000 0.983 44 V HN 1.028 nan 8.190 nan 0.000 0.445 45 A N 3.566 126.392 122.820 0.009 0.000 2.322 45 A HA 0.689 5.027 4.320 0.030 0.000 0.269 45 A C 1.442 179.030 177.584 0.008 0.000 1.094 45 A CA 0.284 52.326 52.037 0.008 0.000 0.807 45 A CB 0.755 19.759 19.000 0.008 0.000 1.047 45 A HN 1.290 nan 8.150 nan 0.000 0.487 46 A N 1.771 124.596 122.820 0.008 0.000 1.972 46 A HA 0.074 4.412 4.320 0.030 0.000 0.219 46 A C 2.133 179.721 177.584 0.007 0.000 1.169 46 A CA 2.088 54.130 52.037 0.007 0.000 0.635 46 A CB -1.142 17.863 19.000 0.007 0.000 0.810 46 A HN 1.487 nan 8.150 nan 0.000 0.446 47 G N -0.436 108.368 108.800 0.007 0.000 2.501 47 G HA2 -0.188 3.789 3.960 0.030 0.000 0.220 47 G HA3 -0.188 3.789 3.960 0.030 0.000 0.220 47 G C 1.247 176.152 174.900 0.008 0.000 1.114 47 G CA 0.944 46.048 45.100 0.007 0.000 0.757 47 G HN 0.717 nan 8.290 nan 0.000 0.559 48 E N -0.417 119.787 120.200 0.008 0.000 2.478 48 E HA 0.113 4.481 4.350 0.030 0.000 0.194 48 E C 0.281 176.885 176.600 0.008 0.000 1.045 48 E CA -0.405 55.999 56.400 0.008 0.000 0.868 48 E CB 0.567 30.272 29.700 0.007 0.000 0.885 48 E HN 0.196 nan 8.360 nan 0.000 0.505 49 V N 2.512 122.430 119.914 0.007 0.000 2.572 49 V HA -0.056 4.082 4.120 0.030 0.000 0.291 49 V C 0.797 176.898 176.094 0.012 0.000 1.039 49 V CA 0.439 62.742 62.300 0.006 0.000 1.055 49 V CB 0.989 32.813 31.823 0.002 0.000 0.969 49 V HN 0.208 nan 8.190 nan 0.000 0.482 50 N N 2.842 121.551 118.700 0.015 0.000 2.336 50 N HA 0.086 4.844 4.740 0.030 0.000 0.177 50 N C 0.370 175.903 175.510 0.038 0.000 1.018 50 N CA 0.332 53.397 53.050 0.026 0.000 0.878 50 N CB 0.485 38.989 38.487 0.029 0.000 0.997 50 N HN 0.812 nan 8.380 nan 0.000 0.433 51 E N -0.336 119.883 120.200 0.033 0.000 2.392 51 E HA 0.441 4.809 4.350 0.030 0.000 0.279 51 E C -1.927 174.662 176.600 -0.018 0.000 0.964 51 E CA -0.638 55.789 56.400 0.044 0.000 0.777 51 E CB 2.062 31.828 29.700 0.110 0.000 1.249 51 E HN -0.279 nan 8.360 nan 0.000 0.449 52 V N 4.125 124.005 119.914 -0.057 0.000 2.540 52 V HA 0.519 4.657 4.120 0.030 0.000 0.302 52 V C -0.524 175.385 176.094 -0.307 0.000 1.035 52 V CA -0.545 61.677 62.300 -0.131 0.000 0.873 52 V CB 1.500 33.271 31.823 -0.086 0.000 0.992 52 V HN 0.548 nan 8.190 nan 0.000 0.428 53 I N 6.123 126.447 120.570 -0.410 0.000 2.439 53 I HA 0.505 4.693 4.170 0.030 0.000 0.285 53 I C -0.953 174.885 176.117 -0.466 0.000 1.021 53 I CA -0.311 60.550 61.300 -0.732 0.000 1.091 53 I CB 1.655 39.115 38.000 -0.900 0.000 1.242 53 I HN 0.311 nan 8.210 nan 0.000 0.439 54 L N 5.519 126.504 121.223 -0.397 0.000 2.349 54 L HA 0.606 4.964 4.340 0.030 0.000 0.278 54 L C 0.593 177.350 176.870 -0.188 0.000 0.996 54 L CA -0.688 54.014 54.840 -0.231 0.000 0.825 54 L CB 1.974 43.945 42.059 -0.148 0.000 1.243 54 L HN 0.659 nan 8.230 nan 0.000 0.412 55 G N 2.018 110.728 108.800 -0.150 0.000 2.442 55 G HA2 0.401 4.378 3.960 0.030 0.000 0.249 55 G HA3 0.401 4.378 3.960 0.030 0.000 0.249 55 G C -0.779 174.081 174.900 -0.068 0.000 1.263 55 G CA 0.033 45.076 45.100 -0.094 0.000 0.846 55 G HN 0.634 nan 8.290 nan 0.000 0.555 56 Q N 1.504 121.278 119.800 -0.044 0.000 2.429 56 Q HA 0.199 4.557 4.340 0.030 0.000 0.247 56 Q C -0.477 175.509 176.000 -0.024 0.000 0.915 56 Q CA -0.678 55.103 55.803 -0.037 0.000 0.971 56 Q CB 1.784 30.503 28.738 -0.031 0.000 1.468 56 Q HN 0.316 nan 8.270 nan 0.000 0.439 57 V N 3.901 123.795 119.914 -0.033 0.000 2.825 57 V HA 0.087 4.225 4.120 0.030 0.000 0.246 57 V C 0.621 176.700 176.094 -0.026 0.000 1.068 57 V CA 0.830 63.111 62.300 -0.031 0.000 1.088 57 V CB 0.243 32.036 31.823 -0.048 0.000 0.733 57 V HN 0.647 nan 8.190 nan 0.000 0.468 58 L N 1.615 122.822 121.223 -0.026 0.000 2.556 58 L HA 0.337 4.695 4.340 0.030 0.000 0.243 58 L C -1.995 174.872 176.870 -0.004 0.000 1.331 58 L CA -0.863 53.967 54.840 -0.018 0.000 0.927 58 L CB 1.247 43.292 42.059 -0.023 0.000 1.219 58 L HN 0.156 nan 8.230 nan 0.000 0.490 59 P HA 0.071 nan 4.420 nan 0.000 0.249 59 P C 0.700 178.011 177.300 0.019 0.000 1.229 59 P CA 0.076 63.184 63.100 0.013 0.000 0.788 59 P CB 0.322 32.030 31.700 0.013 0.000 1.072 60 A N 0.640 123.470 122.820 0.017 0.000 2.520 60 A HA 0.430 4.768 4.320 0.030 0.000 0.245 60 A C 1.642 179.245 177.584 0.032 0.000 1.072 60 A CA 0.745 52.796 52.037 0.023 0.000 0.761 60 A CB -1.093 17.920 19.000 0.022 0.000 1.004 60 A HN 0.363 nan 8.150 nan 0.000 0.499 61 G N 1.469 110.289 108.800 0.034 0.000 2.205 61 G HA2 -0.307 3.671 3.960 0.030 0.000 0.261 61 G HA3 -0.307 3.671 3.960 0.030 0.000 0.261 61 G C 0.730 175.656 174.900 0.043 0.000 0.980 61 G CA 0.895 46.018 45.100 0.039 0.000 0.632 61 G HN 0.915 nan 8.290 nan 0.000 0.533 62 E N 0.465 120.691 120.200 0.044 0.000 2.502 62 E HA 0.419 4.787 4.350 0.030 0.000 0.194 62 E C 1.431 178.057 176.600 0.043 0.000 1.062 62 E CA 1.051 57.489 56.400 0.064 0.000 0.867 62 E CB -0.188 29.558 29.700 0.077 0.000 0.888 62 E HN 1.752 nan 8.360 nan 0.000 0.510 63 G N 0.755 109.568 108.800 0.022 0.000 2.756 63 G HA2 -0.281 3.697 3.960 0.030 0.000 0.678 63 G HA3 -0.281 3.697 3.960 0.030 0.000 0.678 63 G C -0.797 174.096 174.900 -0.013 0.000 1.349 63 G CA -0.536 44.563 45.100 -0.001 0.000 0.847 63 G HN 0.249 nan 8.290 nan 0.000 0.548 64 Q N 0.348 120.136 119.800 -0.019 0.000 2.247 64 Q HA 0.197 4.555 4.340 0.030 0.000 0.288 64 Q C 1.050 177.035 176.000 -0.025 0.000 1.079 64 Q CA 0.690 56.484 55.803 -0.015 0.000 0.932 64 Q CB 0.167 28.897 28.738 -0.015 0.000 1.133 64 Q HN 0.929 nan 8.270 nan 0.000 0.377 65 N N 3.838 122.535 118.700 -0.006 0.000 2.607 65 N HA -0.167 4.591 4.740 0.030 0.000 0.285 65 N C -2.376 173.118 175.510 -0.026 0.000 1.151 65 N CA 0.007 53.060 53.050 0.004 0.000 0.749 65 N CB -0.113 38.386 38.487 0.020 0.000 0.923 65 N HN 0.413 nan 8.380 nan 0.000 0.552 66 P HA -0.135 nan 4.420 nan 0.000 0.218 66 P C 1.145 178.423 177.300 -0.036 0.000 1.146 66 P CA 2.047 65.120 63.100 -0.045 0.000 0.813 66 P CB 0.000 31.710 31.700 0.016 0.000 0.778 67 A N -0.218 122.587 122.820 -0.025 0.000 1.940 67 A HA -0.237 4.101 4.320 0.030 0.000 0.219 67 A C 2.394 179.958 177.584 -0.034 0.000 1.176 67 A CA 1.982 53.996 52.037 -0.038 0.000 0.631 67 A CB -1.035 17.927 19.000 -0.063 0.000 0.814 67 A HN 0.028 nan 8.150 nan 0.000 0.446 68 R N -0.017 120.467 120.500 -0.025 0.000 2.092 68 R HA -0.079 4.279 4.340 0.030 0.000 0.231 68 R C 2.217 178.485 176.300 -0.054 0.000 1.119 68 R CA 1.954 58.040 56.100 -0.024 0.000 0.970 68 R CB -0.579 29.715 30.300 -0.009 0.000 0.864 68 R HN 0.693 nan 8.270 nan 0.000 0.440 69 Q N -0.556 119.176 119.800 -0.113 0.000 2.084 69 Q HA -0.101 4.257 4.340 0.030 0.000 0.202 69 Q C 2.112 178.055 176.000 -0.095 0.000 0.978 69 Q CA 1.706 57.384 55.803 -0.208 0.000 0.844 69 Q CB -0.237 28.174 28.738 -0.545 0.000 0.898 69 Q HN 0.457 nan 8.270 nan 0.000 0.426 70 A N 1.237 124.046 122.820 -0.019 0.000 1.877 70 A HA -0.125 4.213 4.320 0.030 0.000 0.216 70 A C 2.321 179.922 177.584 0.029 0.000 1.186 70 A CA 1.651 53.728 52.037 0.066 0.000 0.620 70 A CB -0.797 18.236 19.000 0.055 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.443 71 A N -0.798 122.022 122.820 -0.000 0.000 1.877 71 A HA -0.113 4.224 4.320 0.030 0.000 0.216 71 A C 2.205 179.792 177.584 0.005 0.000 1.186 71 A CA 1.952 53.988 52.037 -0.002 0.000 0.620 71 A CB -0.500 18.494 19.000 -0.010 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 M N -0.428 119.171 119.600 -0.001 0.000 2.117 72 M HA -0.139 4.359 4.480 0.030 0.000 0.262 72 M C 2.129 178.437 176.300 0.013 0.000 1.065 72 M CA 2.066 57.367 55.300 0.001 0.000 1.114 72 M CB -1.045 31.549 32.600 -0.010 0.000 1.361 72 M HN 0.591 nan 8.290 nan 0.000 0.408 73 K N 0.529 120.945 120.400 0.028 0.000 2.148 73 K HA -0.028 4.310 4.320 0.030 0.000 0.204 73 K C 1.657 178.278 176.600 0.037 0.000 1.050 73 K CA 1.350 57.665 56.287 0.046 0.000 0.942 73 K CB -0.036 32.522 32.500 0.095 0.000 0.724 73 K HN 0.224 nan 8.250 nan 0.000 0.446 74 A N 0.065 122.904 122.820 0.032 0.000 2.235 74 A HA 0.214 4.552 4.320 0.030 0.000 0.208 74 A C 1.320 178.913 177.584 0.015 0.000 1.172 74 A CA 0.696 52.747 52.037 0.023 0.000 0.786 74 A CB -0.568 18.445 19.000 0.021 0.000 0.804 74 A HN 0.584 nan 8.150 nan 0.000 0.479 75 G N -1.492 107.316 108.800 0.014 0.000 2.143 75 G HA2 -0.204 3.773 3.960 0.030 0.000 0.249 75 G HA3 -0.204 3.773 3.960 0.030 0.000 0.249 75 G C 0.189 175.094 174.900 0.008 0.000 0.981 75 G CA 0.080 45.186 45.100 0.010 0.000 0.665 75 G HN 0.767 nan 8.290 nan 0.000 0.528 76 V N 3.184 123.102 119.914 0.007 0.000 2.585 76 V HA 0.310 4.448 4.120 0.030 0.000 0.296 76 V C -0.529 175.569 176.094 0.007 0.000 1.035 76 V CA -0.608 61.696 62.300 0.006 0.000 1.084 76 V CB 0.878 32.704 31.823 0.004 0.000 0.953 76 V HN 0.346 nan 8.190 nan 0.000 0.483 77 P HA 0.051 nan 4.420 nan 0.000 0.272 77 P C 0.502 177.808 177.300 0.009 0.000 1.230 77 P CA -0.332 62.772 63.100 0.008 0.000 0.788 77 P CB 0.586 32.290 31.700 0.008 0.000 0.949 78 Q N 0.841 120.645 119.800 0.007 0.000 2.226 78 Q HA -0.203 4.155 4.340 0.030 0.000 0.204 78 Q C 0.925 176.932 176.000 0.011 0.000 0.975 78 Q CA 1.653 57.461 55.803 0.008 0.000 0.866 78 Q CB -0.536 28.205 28.738 0.005 0.000 0.915 78 Q HN 0.405 nan 8.270 nan 0.000 0.440 79 E N 1.432 121.638 120.200 0.011 0.000 2.338 79 E HA 0.078 4.446 4.350 0.030 0.000 0.197 79 E C 0.486 177.097 176.600 0.018 0.000 1.007 79 E CA 0.738 57.146 56.400 0.013 0.000 0.849 79 E CB 0.009 29.716 29.700 0.011 0.000 0.774 79 E HN 0.521 nan 8.360 nan 0.000 0.506 80 A N 0.673 123.506 122.820 0.020 0.000 2.327 80 A HA 0.452 4.789 4.320 0.030 0.000 0.255 80 A C 0.622 178.231 177.584 0.041 0.000 1.099 80 A CA -0.067 51.987 52.037 0.028 0.000 0.801 80 A CB 0.263 19.276 19.000 0.023 0.000 1.062 80 A HN 0.184 nan 8.150 nan 0.000 0.496 81 T N -2.518 112.074 114.554 0.064 0.000 2.927 81 T HA 0.836 5.203 4.350 0.030 0.000 0.286 81 T C -0.439 174.333 174.700 0.119 0.000 1.040 81 T CA -0.154 62.004 62.100 0.097 0.000 1.010 81 T CB 1.762 70.706 68.868 0.126 0.000 1.177 81 T HN 2.089 nan 8.240 nan 0.000 0.546 82 A N 1.012 123.932 122.820 0.168 0.000 2.577 82 A HA 0.715 5.053 4.320 0.030 0.000 0.297 82 A C -1.688 176.042 177.584 0.244 0.000 1.060 82 A CA -1.091 51.015 52.037 0.115 0.000 0.697 82 A CB 1.242 20.260 19.000 0.030 0.000 1.281 82 A HN 1.141 nan 8.150 nan 0.000 0.402 83 W N 1.101 122.388 121.300 -0.021 0.000 3.137 83 W HA 0.742 5.427 4.660 0.041 0.000 0.324 83 W C -0.364 176.142 176.519 -0.022 0.000 1.253 83 W CA -0.836 56.496 57.345 -0.021 0.000 1.183 83 W CB 1.035 30.483 29.460 -0.020 0.000 1.424 83 W HN 1.275 nan 8.180 nan 0.000 0.566 84 G N 1.356 110.260 108.800 0.174 0.000 2.454 84 G HA2 0.784 4.762 3.960 0.030 0.000 0.329 84 G HA3 0.784 4.762 3.960 0.030 0.000 0.329 84 G C -1.173 173.823 174.900 0.161 0.000 1.177 84 G CA -1.019 44.106 45.100 0.041 0.000 0.951 84 G HN 0.563 nan 8.290 nan 0.000 0.485 85 M N -0.257 119.370 119.600 0.045 0.000 2.618 85 M HA 0.681 5.178 4.480 0.030 0.000 0.281 85 M C -1.263 175.063 176.300 0.042 0.000 1.267 85 M CA -1.247 54.118 55.300 0.108 0.000 0.845 85 M CB 2.299 35.000 32.600 0.168 0.000 1.732 85 M HN 0.328 nan 8.290 nan 0.000 0.461 86 N N 0.642 119.376 118.700 0.057 0.000 2.581 86 N HA 0.311 5.069 4.740 0.030 0.000 0.279 86 N C -1.859 173.677 175.510 0.044 0.000 1.124 86 N CA -0.109 52.961 53.050 0.034 0.000 0.833 86 N CB 1.571 40.073 38.487 0.026 0.000 1.338 86 N HN 0.904 nan 8.380 nan 0.000 0.533 87 Q N 5.306 125.130 119.800 0.040 0.000 2.324 87 Q HA 0.339 4.696 4.340 0.030 0.000 0.373 87 Q C 0.254 176.283 176.000 0.048 0.000 0.909 87 Q CA -0.333 55.502 55.803 0.053 0.000 1.135 87 Q CB -0.034 28.743 28.738 0.065 0.000 1.313 87 Q HN 0.797 nan 8.270 nan 0.000 0.417 88 L N -1.036 120.206 121.223 0.032 0.000 6.032 88 L HA -0.453 3.905 4.340 0.030 0.000 0.053 88 L C 1.387 178.273 176.870 0.028 0.000 2.286 88 L CA 1.491 56.344 54.840 0.022 0.000 1.682 88 L CB -1.473 40.606 42.059 0.035 0.000 2.737 88 L HN 0.449 nan 8.230 nan 0.000 0.986 89 A N 0.044 122.901 122.820 0.062 0.000 2.121 89 A HA 0.083 4.421 4.320 0.030 0.000 0.218 89 A C 1.914 179.555 177.584 0.096 0.000 1.154 89 A CA 1.867 53.971 52.037 0.112 0.000 0.679 89 A CB -0.968 18.174 19.000 0.236 0.000 0.795 89 A HN 0.883 nan 8.150 nan 0.000 0.458 90 G N -0.904 107.942 108.800 0.078 0.000 2.598 90 G HA2 -0.018 3.960 3.960 0.030 0.000 0.215 90 G HA3 -0.018 3.960 3.960 0.030 0.000 0.215 90 G C 1.574 176.497 174.900 0.038 0.000 1.131 90 G CA 0.996 46.138 45.100 0.069 0.000 0.785 90 G HN 0.471 nan 8.290 nan 0.000 0.539 91 S N 0.644 116.358 115.700 0.022 0.000 2.368 91 S HA -0.080 4.408 4.470 0.030 0.000 0.225 91 S C 2.488 177.066 174.600 -0.037 0.000 1.030 91 S CA 1.250 59.445 58.200 -0.008 0.000 0.999 91 S CB -0.400 62.791 63.200 -0.015 0.000 0.844 91 S HN 0.498 nan 8.310 nan 0.000 0.459 92 G N 0.834 109.618 108.800 -0.027 0.000 2.430 92 G HA2 -0.046 3.932 3.960 0.030 0.000 0.216 92 G HA3 -0.046 3.932 3.960 0.030 0.000 0.216 92 G C 1.342 176.214 174.900 -0.047 0.000 1.146 92 G CA 0.336 45.408 45.100 -0.045 0.000 0.793 92 G HN 0.373 nan 8.290 nan 0.000 0.537 93 L N 0.488 121.699 121.223 -0.021 0.000 2.068 93 L HA 0.252 4.610 4.340 0.030 0.000 0.204 93 L C 2.689 179.514 176.870 -0.076 0.000 1.076 93 L CA 1.476 56.303 54.840 -0.023 0.000 0.753 93 L CB -0.508 41.565 42.059 0.024 0.000 0.910 93 L HN 0.154 nan 8.230 nan 0.000 0.439 94 R N 0.158 120.615 120.500 -0.072 0.000 2.105 94 R HA -0.112 4.246 4.340 0.030 0.000 0.239 94 R C 2.135 178.313 176.300 -0.202 0.000 1.135 94 R CA 1.636 57.650 56.100 -0.145 0.000 0.967 94 R CB -0.834 29.427 30.300 -0.066 0.000 0.861 94 R HN 0.466 nan 8.270 nan 0.000 0.442 95 A N -0.385 122.337 122.820 -0.164 0.000 1.908 95 A HA -0.121 4.216 4.320 0.030 0.000 0.218 95 A C 2.298 179.755 177.584 -0.212 0.000 1.181 95 A CA 1.824 53.733 52.037 -0.213 0.000 0.627 95 A CB -0.707 18.161 19.000 -0.219 0.000 0.818 95 A HN 0.189 nan 8.150 nan 0.000 0.445 96 V N -0.211 119.597 119.914 -0.176 0.000 2.343 96 V HA -0.253 3.885 4.120 0.030 0.000 0.247 96 V C 3.023 178.986 176.094 -0.219 0.000 1.051 96 V CA 1.954 64.158 62.300 -0.161 0.000 1.036 96 V CB -1.260 30.498 31.823 -0.109 0.000 0.654 96 V HN 0.620 nan 8.190 nan 0.000 0.451 97 A N -0.351 122.260 122.820 -0.348 0.000 1.930 97 A HA -0.106 4.232 4.320 0.030 0.000 0.217 97 A C 2.206 179.503 177.584 -0.479 0.000 1.175 97 A CA 1.554 53.227 52.037 -0.606 0.000 0.627 97 A CB -0.479 17.706 19.000 -1.357 0.000 0.815 97 A HN 0.509 nan 8.150 nan 0.000 0.443 98 L N -0.760 120.262 121.223 -0.335 0.000 2.093 98 L HA -0.091 4.267 4.340 0.030 0.000 0.208 98 L C 2.793 179.626 176.870 -0.062 0.000 1.085 98 L CA 0.947 55.701 54.840 -0.144 0.000 0.755 98 L CB -0.664 41.385 42.059 -0.017 0.000 0.904 98 L HN 0.483 nan 8.230 nan 0.000 0.435 99 G N -0.359 108.377 108.800 -0.107 0.000 2.418 99 G HA2 -0.292 3.685 3.960 0.030 0.000 0.217 99 G HA3 -0.292 3.685 3.960 0.030 0.000 0.217 99 G C 1.609 176.480 174.900 -0.047 0.000 1.158 99 G CA 0.620 45.681 45.100 -0.065 0.000 0.771 99 G HN 0.183 nan 8.290 nan 0.000 0.545 100 M N 0.517 120.069 119.600 -0.081 0.000 2.149 100 M HA -0.094 4.403 4.480 0.030 0.000 0.261 100 M C 2.454 178.743 176.300 -0.019 0.000 1.064 100 M CA 1.630 56.899 55.300 -0.051 0.000 1.102 100 M CB -0.682 31.873 32.600 -0.075 0.000 1.369 100 M HN 0.343 nan 8.290 nan 0.000 0.408 101 Q N -0.187 119.595 119.800 -0.030 0.000 2.124 101 Q HA -0.205 4.153 4.340 0.030 0.000 0.202 101 Q C 2.022 178.042 176.000 0.033 0.000 0.977 101 Q CA 1.520 57.334 55.803 0.017 0.000 0.850 101 Q CB -0.169 28.583 28.738 0.023 0.000 0.901 101 Q HN 0.586 nan 8.270 nan 0.000 0.429 102 Q N 0.382 120.206 119.800 0.040 0.000 2.124 102 Q HA -0.130 4.228 4.340 0.030 0.000 0.202 102 Q C 2.091 178.112 176.000 0.034 0.000 0.977 102 Q CA 1.249 57.083 55.803 0.051 0.000 0.850 102 Q CB -0.264 28.520 28.738 0.077 0.000 0.901 102 Q HN 0.494 nan 8.270 nan 0.000 0.429 103 I N 0.656 121.240 120.570 0.024 0.000 2.286 103 I HA -0.182 4.005 4.170 0.030 0.000 0.245 103 I C 2.348 178.478 176.117 0.022 0.000 1.104 103 I CA 0.964 62.276 61.300 0.019 0.000 1.397 103 I CB -0.472 37.535 38.000 0.011 0.000 1.072 103 I HN 0.044 nan 8.210 nan 0.000 0.417 104 A N 0.753 123.588 122.820 0.025 0.000 1.972 104 A HA -0.189 4.149 4.320 0.030 0.000 0.219 104 A C 2.292 179.894 177.584 0.029 0.000 1.169 104 A CA 2.209 54.264 52.037 0.030 0.000 0.635 104 A CB -1.062 17.963 19.000 0.043 0.000 0.810 104 A HN 0.528 nan 8.150 nan 0.000 0.446 105 T N -4.461 110.111 114.554 0.030 0.000 3.107 105 T HA 0.407 4.775 4.350 0.030 0.000 0.249 105 T C 1.278 175.990 174.700 0.021 0.000 1.096 105 T CA 0.981 63.097 62.100 0.026 0.000 1.012 105 T CB -0.029 68.856 68.868 0.028 0.000 0.977 105 T HN 1.666 nan 8.240 nan 0.000 0.527 106 G N 1.744 110.556 108.800 0.021 0.000 2.153 106 G HA2 -0.234 3.744 3.960 0.030 0.000 0.252 106 G HA3 -0.234 3.744 3.960 0.030 0.000 0.252 106 G C 0.431 175.341 174.900 0.017 0.000 0.994 106 G CA 0.293 45.404 45.100 0.017 0.000 0.698 106 G HN 0.549 nan 8.290 nan 0.000 0.521 107 D N 0.024 120.437 120.400 0.021 0.000 2.333 107 D HA 0.425 5.083 4.640 0.030 0.000 0.208 107 D C 1.385 177.701 176.300 0.027 0.000 0.984 107 D CA 1.452 55.465 54.000 0.022 0.000 0.873 107 D CB 0.441 41.255 40.800 0.023 0.000 0.935 107 D HN 1.022 nan 8.370 nan 0.000 0.521 108 A N -0.865 121.972 122.820 0.028 0.000 2.602 108 A HA 0.553 4.891 4.320 0.030 0.000 0.290 108 A C 0.295 177.892 177.584 0.021 0.000 1.114 108 A CA -0.412 51.641 52.037 0.028 0.000 0.683 108 A CB 1.444 20.468 19.000 0.039 0.000 1.281 108 A HN -0.130 nan 8.150 nan 0.000 0.416 109 S N -0.623 115.087 115.700 0.017 0.000 2.599 109 S HA 0.406 4.894 4.470 0.030 0.000 0.236 109 S C 0.218 174.824 174.600 0.010 0.000 1.077 109 S CA 0.477 58.685 58.200 0.013 0.000 0.906 109 S CB 0.085 63.292 63.200 0.012 0.000 0.804 109 S HN 0.518 nan 8.310 nan 0.000 0.497 110 I N 2.678 123.253 120.570 0.009 0.000 2.478 110 I HA 0.423 4.611 4.170 0.030 0.000 0.287 110 I C -1.411 174.706 176.117 0.001 0.000 1.042 110 I CA -0.378 60.925 61.300 0.004 0.000 1.067 110 I CB 1.850 39.853 38.000 0.004 0.000 1.233 110 I HN 0.059 nan 8.210 nan 0.000 0.431 111 I N 6.313 126.878 120.570 -0.009 0.000 2.569 111 I HA 0.452 4.640 4.170 0.030 0.000 0.296 111 I C -0.226 175.869 176.117 -0.037 0.000 1.028 111 I CA -0.902 60.385 61.300 -0.022 0.000 1.082 111 I CB 2.483 40.467 38.000 -0.026 0.000 1.264 111 I HN 0.117 nan 8.210 nan 0.000 0.429 112 V N 4.443 124.327 119.914 -0.051 0.000 2.398 112 V HA 0.774 4.912 4.120 0.030 0.000 0.286 112 V C 0.213 176.246 176.094 -0.102 0.000 1.026 112 V CA -0.426 61.838 62.300 -0.060 0.000 0.868 112 V CB 1.408 33.205 31.823 -0.044 0.000 0.982 112 V HN 0.903 nan 8.190 nan 0.000 0.443 113 A N 3.444 126.203 122.820 -0.102 0.000 2.475 113 A HA 1.053 5.391 4.320 0.030 0.000 0.301 113 A C 0.147 177.663 177.584 -0.114 0.000 1.059 113 A CA 0.129 52.079 52.037 -0.145 0.000 0.710 113 A CB 2.155 21.060 19.000 -0.158 0.000 1.288 113 A HN 1.396 nan 8.150 nan 0.000 0.408 114 G N -0.544 108.177 108.800 -0.132 0.000 2.552 114 G HA2 0.657 4.635 3.960 0.030 0.000 0.137 114 G HA3 0.657 4.635 3.960 0.030 0.000 0.137 114 G C -0.176 174.662 174.900 -0.104 0.000 1.135 114 G CA 0.501 45.543 45.100 -0.096 0.000 1.047 114 G HN 2.069 nan 8.290 nan 0.000 0.501 115 G N -0.631 108.121 108.800 -0.080 0.000 2.660 115 G HA2 0.763 4.740 3.960 0.030 0.000 0.290 115 G HA3 0.763 4.740 3.960 0.030 0.000 0.290 115 G C -0.782 174.074 174.900 -0.074 0.000 1.432 115 G CA 0.094 45.147 45.100 -0.078 0.000 0.807 115 G HN 1.557 nan 8.290 nan 0.000 0.485 116 M N -0.545 119.010 119.600 -0.075 0.000 2.465 116 M HA 0.915 5.413 4.480 0.030 0.000 0.284 116 M C -1.814 174.438 176.300 -0.079 0.000 1.212 116 M CA -0.951 54.297 55.300 -0.087 0.000 0.910 116 M CB 2.789 35.334 32.600 -0.091 0.000 1.725 116 M HN 0.479 nan 8.290 nan 0.000 0.477 117 E N 0.752 120.897 120.200 -0.092 0.000 2.347 117 E HA 0.506 4.874 4.350 0.030 0.000 0.285 117 E C -2.021 174.535 176.600 -0.072 0.000 0.925 117 E CA -0.146 56.210 56.400 -0.074 0.000 0.779 117 E CB 2.552 32.206 29.700 -0.077 0.000 1.233 117 E HN 0.722 nan 8.360 nan 0.000 0.414 118 S N 4.845 120.515 115.700 -0.048 0.000 2.667 118 S HA 0.321 4.809 4.470 0.030 0.000 0.304 118 S C 0.616 175.232 174.600 0.025 0.000 1.135 118 S CA -0.374 57.815 58.200 -0.018 0.000 1.125 118 S CB 0.255 63.434 63.200 -0.035 0.000 0.996 118 S HN 0.726 nan 8.310 nan 0.000 0.474 119 M N 2.371 122.008 119.600 0.062 0.000 2.254 119 M HA -0.039 4.459 4.480 0.030 0.000 0.265 119 M C 2.157 178.628 176.300 0.285 0.000 1.066 119 M CA 1.158 56.532 55.300 0.123 0.000 1.123 119 M CB -0.260 32.374 32.600 0.058 0.000 1.388 119 M HN 0.576 nan 8.290 nan 0.000 0.425 120 S N 0.247 116.091 115.700 0.240 0.000 2.368 120 S HA -0.040 4.447 4.470 0.030 0.000 0.225 120 S C 1.729 176.347 174.600 0.030 0.000 1.030 120 S CA 1.096 59.328 58.200 0.053 0.000 0.999 120 S CB -0.117 63.037 63.200 -0.076 0.000 0.844 120 S HN 0.416 nan 8.310 nan 0.000 0.459 121 M N 1.153 120.777 119.600 0.040 0.000 2.618 121 M HA 0.261 4.759 4.480 0.030 0.000 0.240 121 M C 0.805 177.133 176.300 0.046 0.000 1.123 121 M CA -0.126 55.191 55.300 0.029 0.000 1.060 121 M CB -1.496 31.112 32.600 0.013 0.000 1.535 121 M HN 0.164 nan 8.290 nan 0.000 0.507 122 A N 3.568 126.424 122.820 0.061 0.000 2.548 122 A HA 0.289 4.626 4.320 0.030 0.000 0.247 122 A C -1.914 175.704 177.584 0.056 0.000 1.067 122 A CA -0.692 51.373 52.037 0.047 0.000 0.757 122 A CB -0.785 18.237 19.000 0.037 0.000 0.996 122 A HN 0.173 nan 8.150 nan 0.000 0.504 123 P HA 0.368 nan 4.420 nan 0.000 0.278 123 P C -0.762 176.584 177.300 0.077 0.000 1.266 123 P CA -0.301 62.860 63.100 0.101 0.000 0.807 123 P CB 0.653 32.406 31.700 0.087 0.000 1.094 124 H N -1.062 118.040 119.070 0.053 0.000 2.482 124 H HA 0.497 5.070 4.556 0.030 0.000 0.344 124 H C 0.263 175.630 175.328 0.064 0.000 1.151 124 H CA 0.077 56.160 56.048 0.058 0.000 1.300 124 H CB 0.524 30.319 29.762 0.055 0.000 1.494 124 H HN 0.647 nan 8.280 nan 0.000 0.542 125 C N 0.679 120.096 119.300 0.194 0.000 3.173 125 C HA 0.982 5.460 4.460 0.030 0.000 0.310 125 C C -0.902 174.189 174.990 0.168 0.000 1.306 125 C CA -0.557 58.549 59.018 0.146 0.000 1.426 125 C CB 0.664 28.461 27.740 0.096 0.000 1.800 125 C HN 1.042 nan 8.230 nan 0.000 0.470 126 A N 0.788 123.703 122.820 0.158 0.000 2.594 126 A HA 0.694 5.032 4.320 0.030 0.000 0.295 126 A C -1.275 176.368 177.584 0.097 0.000 1.071 126 A CA -0.284 51.850 52.037 0.161 0.000 0.685 126 A CB 0.880 20.036 19.000 0.259 0.000 1.285 126 A HN 1.318 nan 8.150 nan 0.000 0.405 127 H N 2.380 121.437 119.070 -0.021 0.000 2.864 127 H HA 0.467 5.041 4.556 0.029 0.000 0.281 127 H C -0.577 174.671 175.328 -0.133 0.000 1.093 127 H CA 0.185 56.199 56.048 -0.057 0.000 1.453 127 H CB 0.588 30.325 29.762 -0.042 0.000 1.462 127 H HN 0.519 nan 8.280 nan 0.000 0.480 128 L N 4.906 125.846 121.223 -0.471 0.000 3.016 128 L HA 0.199 4.557 4.340 0.030 0.000 0.267 128 L C 2.272 178.889 176.870 -0.422 0.000 1.182 128 L CA -0.092 54.487 54.840 -0.435 0.000 0.997 128 L CB 0.276 42.166 42.059 -0.281 0.000 1.354 128 L HN 0.545 nan 8.230 nan 0.000 0.569 129 R N 0.510 120.656 120.500 -0.590 0.000 2.092 129 R HA -0.051 4.307 4.340 0.030 0.000 0.231 129 R C 2.126 178.285 176.300 -0.233 0.000 1.119 129 R CA 1.482 57.383 56.100 -0.333 0.000 0.970 129 R CB -0.267 29.897 30.300 -0.226 0.000 0.864 129 R HN 0.352 nan 8.270 nan 0.000 0.440 130 G N 0.006 108.645 108.800 -0.268 0.000 2.650 130 G HA2 0.215 4.193 3.960 0.030 0.000 0.214 130 G HA3 0.215 4.193 3.960 0.030 0.000 0.214 130 G C 0.446 175.271 174.900 -0.126 0.000 1.136 130 G CA 0.426 45.452 45.100 -0.123 0.000 0.789 130 G HN 0.585 nan 8.290 nan 0.000 0.536 131 G N -1.548 107.141 108.800 -0.185 0.000 2.758 131 G HA2 0.021 3.999 3.960 0.030 0.000 0.686 131 G HA3 0.021 3.999 3.960 0.030 0.000 0.686 131 G C -0.629 174.175 174.900 -0.160 0.000 1.389 131 G CA -0.433 44.571 45.100 -0.159 0.000 0.845 131 G HN 0.889 nan 8.290 nan 0.000 0.572 132 V N 2.795 122.616 119.914 -0.154 0.000 2.284 132 V HA 0.324 4.461 4.120 0.030 0.000 0.274 132 V C 1.367 177.441 176.094 -0.034 0.000 1.023 132 V CA -0.506 61.726 62.300 -0.114 0.000 0.808 132 V CB 1.154 32.873 31.823 -0.172 0.000 1.035 132 V HN 0.804 nan 8.190 nan 0.000 0.445 133 K N 3.145 123.533 120.400 -0.019 0.000 2.057 133 K HA 0.089 4.427 4.320 0.030 0.000 0.206 133 K C 0.504 177.112 176.600 0.015 0.000 1.050 133 K CA 1.377 57.662 56.287 -0.004 0.000 0.935 133 K CB 0.271 32.769 32.500 -0.003 0.000 0.715 133 K HN 0.676 nan 8.250 nan 0.000 0.439 134 M N -1.730 117.886 119.600 0.027 0.000 2.449 134 M HA 0.357 4.855 4.480 0.030 0.000 0.291 134 M C -1.611 174.722 176.300 0.055 0.000 1.148 134 M CA 0.133 55.456 55.300 0.039 0.000 0.925 134 M CB 2.315 34.932 32.600 0.027 0.000 1.767 134 M HN 0.315 nan 8.290 nan 0.000 0.503 135 G N 2.501 111.341 108.800 0.067 0.000 2.587 135 G HA2 -0.011 3.966 3.960 0.030 0.000 0.686 135 G HA3 -0.011 3.966 3.960 0.030 0.000 0.686 135 G C -1.697 173.273 174.900 0.117 0.000 1.236 135 G CA -0.604 44.541 45.100 0.075 0.000 0.820 135 G HN 0.851 nan 8.290 nan 0.000 0.645 136 D N -0.323 120.130 120.400 0.089 0.000 2.368 136 D HA 0.579 5.237 4.640 0.030 0.000 0.240 136 D C 0.564 176.972 176.300 0.180 0.000 1.169 136 D CA 1.013 55.059 54.000 0.077 0.000 0.906 136 D CB 0.611 41.415 40.800 0.006 0.000 1.187 136 D HN 0.746 nan 8.370 nan 0.000 0.435 137 F N -2.349 117.612 119.950 0.019 0.000 2.599 137 F HA 0.530 5.075 4.527 0.029 0.000 0.311 137 F C -0.565 175.253 175.800 0.031 0.000 1.076 137 F CA -1.289 56.726 58.000 0.025 0.000 0.937 137 F CB 1.308 40.323 39.000 0.024 0.000 1.282 137 F HN -0.111 nan 8.300 nan 0.000 0.460 138 K N 3.367 123.859 120.400 0.154 0.000 2.234 138 K HA 0.376 4.714 4.320 0.030 0.000 0.282 138 K C -0.586 176.114 176.600 0.166 0.000 1.039 138 K CA -0.753 55.574 56.287 0.067 0.000 0.928 138 K CB 1.134 33.692 32.500 0.097 0.000 1.039 138 K HN 0.572 nan 8.250 nan 0.000 0.470 139 M N 4.334 123.975 119.600 0.068 0.000 2.156 139 M HA 0.185 4.683 4.480 0.030 0.000 0.345 139 M C -0.274 176.156 176.300 0.217 0.000 1.398 139 M CA -0.489 54.910 55.300 0.164 0.000 1.148 139 M CB 0.064 32.716 32.600 0.086 0.000 1.663 139 M HN 0.353 nan 8.290 nan 0.000 0.464 140 I N 2.904 123.590 120.570 0.194 0.000 2.395 140 I HA 0.094 4.282 4.170 0.030 0.000 0.289 140 I C 0.624 176.762 176.117 0.034 0.000 1.023 140 I CA -0.535 60.839 61.300 0.123 0.000 1.350 140 I CB 0.479 38.530 38.000 0.084 0.000 1.409 140 I HN 0.480 nan 8.210 nan 0.000 0.507 141 D N 4.872 125.214 120.400 -0.098 0.000 2.346 141 D HA -0.007 4.650 4.640 0.030 0.000 0.260 141 D C 1.368 177.546 176.300 -0.204 0.000 1.252 141 D CA 0.093 53.837 54.000 -0.427 0.000 0.895 141 D CB 1.080 41.687 40.800 -0.321 0.000 1.097 141 D HN 0.707 nan 8.370 nan 0.000 0.489 142 T N 1.330 115.777 114.554 -0.177 0.000 2.915 142 T HA -0.205 4.163 4.350 0.030 0.000 0.269 142 T C 1.975 176.631 174.700 -0.073 0.000 1.071 142 T CA 0.704 62.756 62.100 -0.080 0.000 1.132 142 T CB -0.143 68.702 68.868 -0.039 0.000 0.878 142 T HN 0.499 nan 8.240 nan 0.000 0.479 143 M N 0.482 120.032 119.600 -0.084 0.000 2.086 143 M HA -0.030 4.467 4.480 0.030 0.000 0.261 143 M C 1.863 178.116 176.300 -0.077 0.000 1.067 143 M CA 1.730 56.990 55.300 -0.068 0.000 1.116 143 M CB -0.226 32.347 32.600 -0.045 0.000 1.348 143 M HN 0.156 nan 8.290 nan 0.000 0.407 144 I N 0.695 121.223 120.570 -0.069 0.000 2.252 144 I HA -0.220 3.968 4.170 0.030 0.000 0.245 144 I C 2.375 178.456 176.117 -0.059 0.000 1.102 144 I CA 1.436 62.708 61.300 -0.048 0.000 1.385 144 I CB -1.447 36.556 38.000 0.006 0.000 1.064 144 I HN 0.351 nan 8.210 nan 0.000 0.414 145 K N 1.455 121.824 120.400 -0.052 0.000 2.031 145 K HA -0.131 4.206 4.320 0.030 0.000 0.205 145 K C 1.524 178.086 176.600 -0.064 0.000 1.049 145 K CA 1.585 57.843 56.287 -0.049 0.000 0.939 145 K CB -0.088 32.392 32.500 -0.035 0.000 0.717 145 K HN 0.156 nan 8.250 nan 0.000 0.438 146 D N -1.130 119.234 120.400 -0.061 0.000 2.323 146 D HA 0.034 4.692 4.640 0.030 0.000 0.209 146 D C 1.518 177.779 176.300 -0.065 0.000 0.973 146 D CA 1.173 55.137 54.000 -0.059 0.000 0.874 146 D CB 0.423 41.196 40.800 -0.045 0.000 0.930 146 D HN 0.473 nan 8.370 nan 0.000 0.521 147 G N -0.275 108.478 108.800 -0.078 0.000 2.727 147 G HA2 0.123 4.101 3.960 0.030 0.000 0.203 147 G HA3 0.123 4.101 3.960 0.030 0.000 0.203 147 G C 1.337 176.174 174.900 -0.106 0.000 1.117 147 G CA -0.114 44.932 45.100 -0.089 0.000 0.817 147 G HN 0.179 nan 8.290 nan 0.000 0.553 148 L N 0.856 121.993 121.223 -0.144 0.000 2.920 148 L HA 0.299 4.657 4.340 0.030 0.000 0.257 148 L C 0.068 176.751 176.870 -0.313 0.000 1.150 148 L CA 0.163 54.848 54.840 -0.259 0.000 0.959 148 L CB 1.202 43.053 42.059 -0.347 0.000 1.321 148 L HN -0.052 nan 8.230 nan 0.000 0.555 149 T N -0.138 114.319 114.554 -0.161 0.000 2.771 149 T HA 0.172 4.540 4.350 0.030 0.000 0.281 149 T C -0.574 174.084 174.700 -0.070 0.000 0.982 149 T CA -0.374 61.672 62.100 -0.091 0.000 0.978 149 T CB 1.977 70.814 68.868 -0.051 0.000 0.930 149 T HN -0.024 nan 8.240 nan 0.000 0.447 150 D N 1.858 122.245 120.400 -0.022 0.000 2.425 150 D HA 0.361 5.018 4.640 0.030 0.000 0.247 150 D C 1.064 177.261 176.300 -0.171 0.000 1.147 150 D CA -0.235 53.746 54.000 -0.033 0.000 0.879 150 D CB 0.750 41.590 40.800 0.067 0.000 1.179 150 D HN 0.525 nan 8.370 nan 0.000 0.456 151 A N 3.216 125.820 122.820 -0.360 0.000 2.067 151 A HA -0.023 4.314 4.320 0.030 0.000 0.217 151 A C 1.435 178.604 177.584 -0.692 0.000 1.156 151 A CA 0.653 52.344 52.037 -0.577 0.000 0.683 151 A CB -0.458 18.073 19.000 -0.782 0.000 0.808 151 A HN 0.643 nan 8.150 nan 0.000 0.455 152 F N -2.433 117.418 119.950 -0.165 0.000 2.262 152 F HA 0.086 4.630 4.527 0.029 0.000 0.292 152 F C 1.821 177.292 175.800 -0.547 0.000 1.081 152 F CA 0.894 58.680 58.000 -0.356 0.000 1.355 152 F CB -0.516 38.239 39.000 -0.409 0.000 1.069 152 F HN 0.231 nan 8.300 nan 0.000 0.506 153 Y N -0.889 119.300 120.300 -0.185 0.000 2.462 153 Y HA 0.395 4.963 4.550 0.029 0.000 0.253 153 Y C 2.027 177.663 175.900 -0.439 0.000 1.095 153 Y CA 0.225 58.076 58.100 -0.414 0.000 1.283 153 Y CB 0.223 38.144 38.460 -0.899 0.000 1.138 153 Y HN 0.134 nan 8.280 nan 0.000 0.522 154 G N -0.166 108.501 108.800 -0.222 0.000 2.176 154 G HA2 -0.327 3.651 3.960 0.030 0.000 0.253 154 G HA3 -0.327 3.651 3.960 0.030 0.000 0.253 154 G C -0.064 174.841 174.900 0.009 0.000 0.979 154 G CA 0.366 45.407 45.100 -0.099 0.000 0.641 154 G HN 0.378 nan 8.290 nan 0.000 0.530 155 Y N -0.043 120.323 120.300 0.109 0.000 2.519 155 Y HA 0.807 5.375 4.550 0.029 0.000 0.324 155 Y C 0.589 176.534 175.900 0.076 0.000 1.214 155 Y CA -2.882 55.277 58.100 0.098 0.000 1.260 155 Y CB 0.232 38.742 38.460 0.084 0.000 1.311 155 Y HN 0.259 nan 8.280 nan 0.000 0.505 156 H N 2.649 121.869 119.070 0.250 0.000 2.871 156 H HA 0.046 4.619 4.556 0.030 0.000 0.355 156 H C 1.160 176.473 175.328 -0.024 0.000 1.092 156 H CA 0.243 56.349 56.048 0.097 0.000 1.420 156 H CB 1.032 30.855 29.762 0.100 0.000 1.400 156 H HN 0.822 nan 8.280 nan 0.000 0.604 157 M N 3.474 123.020 119.600 -0.090 0.000 2.192 157 M HA -0.151 4.347 4.480 0.030 0.000 0.259 157 M C 2.297 178.414 176.300 -0.306 0.000 1.071 157 M CA 1.588 56.883 55.300 -0.009 0.000 1.082 157 M CB -1.566 31.121 32.600 0.144 0.000 1.373 157 M HN 0.798 nan 8.290 nan 0.000 0.408 158 G N -0.982 107.556 108.800 -0.437 0.000 2.470 158 G HA2 -0.183 3.795 3.960 0.030 0.000 0.220 158 G HA3 -0.183 3.795 3.960 0.030 0.000 0.220 158 G C 1.558 175.765 174.900 -1.154 0.000 1.121 158 G CA 1.404 45.557 45.100 -1.578 0.000 0.766 158 G HN 0.428 nan 8.290 nan 0.000 0.553 159 T N 0.793 114.895 114.554 -0.753 0.000 2.857 159 T HA -0.102 4.266 4.350 0.030 0.000 0.266 159 T C 2.839 177.194 174.700 -0.576 0.000 1.048 159 T CA 1.895 63.627 62.100 -0.614 0.000 1.139 159 T CB -0.381 68.029 68.868 -0.763 0.000 0.874 159 T HN 0.578 nan 8.240 nan 0.000 0.455 160 T N 0.713 115.002 114.554 -0.442 0.000 2.867 160 T HA 0.083 4.451 4.350 0.030 0.000 0.268 160 T C 2.217 176.718 174.700 -0.331 0.000 1.057 160 T CA 1.021 62.954 62.100 -0.278 0.000 1.136 160 T CB -0.435 68.379 68.868 -0.089 0.000 0.874 160 T HN 0.286 nan 8.240 nan 0.000 0.466 161 A N 1.835 124.317 122.820 -0.562 0.000 1.930 161 A HA -0.059 4.279 4.320 0.030 0.000 0.217 161 A C 2.465 179.855 177.584 -0.324 0.000 1.175 161 A CA 1.305 53.017 52.037 -0.543 0.000 0.627 161 A CB -0.518 17.849 19.000 -1.056 0.000 0.815 161 A HN 0.459 nan 8.150 nan 0.000 0.443 162 E N 0.601 120.606 120.200 -0.325 0.000 2.077 162 E HA -0.175 4.192 4.350 0.030 0.000 0.193 162 E C 1.661 178.170 176.600 -0.152 0.000 0.989 162 E CA 1.150 57.433 56.400 -0.195 0.000 0.800 162 E CB -0.431 29.156 29.700 -0.188 0.000 0.746 162 E HN 0.574 nan 8.360 nan 0.000 0.452 163 N N 0.476 119.062 118.700 -0.189 0.000 2.166 163 N HA -0.118 4.640 4.740 0.030 0.000 0.186 163 N C 1.993 177.482 175.510 -0.035 0.000 1.019 163 N CA 0.763 53.740 53.050 -0.121 0.000 0.856 163 N CB -0.320 38.082 38.487 -0.141 0.000 0.993 163 N HN 0.023 nan 8.380 nan 0.000 0.426 164 V N 1.321 121.210 119.914 -0.041 0.000 2.407 164 V HA -0.076 4.062 4.120 0.030 0.000 0.245 164 V C 2.394 178.552 176.094 0.107 0.000 1.041 164 V CA 1.468 63.801 62.300 0.054 0.000 1.040 164 V CB -0.892 30.890 31.823 -0.069 0.000 0.671 164 V HN 0.255 nan 8.190 nan 0.000 0.455 165 A N -0.107 122.718 122.820 0.008 0.000 1.917 165 A HA -0.280 4.057 4.320 0.030 0.000 0.219 165 A C 2.292 179.914 177.584 0.062 0.000 1.182 165 A CA 2.200 54.254 52.037 0.029 0.000 0.633 165 A CB -0.415 18.577 19.000 -0.014 0.000 0.819 165 A HN 0.550 nan 8.150 nan 0.000 0.448 166 K N -1.215 119.204 120.400 0.033 0.000 2.062 166 K HA -0.095 4.243 4.320 0.030 0.000 0.205 166 K C 2.384 179.002 176.600 0.029 0.000 1.051 166 K CA 1.353 57.651 56.287 0.019 0.000 0.941 166 K CB -0.138 32.354 32.500 -0.014 0.000 0.719 166 K HN 0.590 nan 8.250 nan 0.000 0.440 167 Q N -0.718 119.118 119.800 0.061 0.000 2.119 167 Q HA -0.140 4.217 4.340 0.030 0.000 0.201 167 Q C 0.958 176.901 176.000 -0.095 0.000 0.972 167 Q CA 1.315 57.115 55.803 -0.005 0.000 0.847 167 Q CB 0.130 28.890 28.738 0.035 0.000 0.903 167 Q HN 0.363 nan 8.270 nan 0.000 0.433 168 W N 0.744 122.016 121.300 -0.046 0.000 3.290 168 W HA 0.165 4.844 4.660 0.031 0.000 0.287 168 W C -0.181 176.318 176.519 -0.034 0.000 1.288 168 W CA -0.081 57.239 57.345 -0.041 0.000 1.725 168 W CB 0.346 29.778 29.460 -0.047 0.000 1.103 168 W HN 0.099 nan 8.180 nan 0.000 0.670 169 Q N 0.414 120.283 119.800 0.115 0.000 2.439 169 Q HA -0.216 4.142 4.340 0.030 0.000 0.325 169 Q C -0.557 175.489 176.000 0.076 0.000 1.372 169 Q CA 0.489 56.330 55.803 0.063 0.000 0.909 169 Q CB -2.305 26.447 28.738 0.024 0.000 1.167 169 Q HN 0.348 nan 8.270 nan 0.000 0.418 170 L N 1.184 122.457 121.223 0.083 0.000 2.257 170 L HA 0.307 4.665 4.340 0.030 0.000 0.290 170 L C 1.060 177.953 176.870 0.038 0.000 1.044 170 L CA -0.456 54.419 54.840 0.058 0.000 0.810 170 L CB 1.163 43.246 42.059 0.040 0.000 1.193 170 L HN 0.246 nan 8.230 nan 0.000 0.425 171 S N 2.097 117.820 115.700 0.038 0.000 2.600 171 S HA 0.173 4.660 4.470 0.030 0.000 0.265 171 S C 0.996 175.618 174.600 0.036 0.000 1.325 171 S CA -0.601 57.620 58.200 0.034 0.000 1.002 171 S CB 1.514 64.734 63.200 0.034 0.000 0.921 171 S HN 0.699 nan 8.310 nan 0.000 0.554 172 R N 0.856 121.377 120.500 0.035 0.000 2.081 172 R HA -0.090 4.268 4.340 0.030 0.000 0.235 172 R C 1.273 177.602 176.300 0.049 0.000 1.131 172 R CA 2.137 58.262 56.100 0.041 0.000 0.960 172 R CB -1.141 29.180 30.300 0.035 0.000 0.856 172 R HN 0.781 nan 8.270 nan 0.000 0.436 173 D N 0.241 120.668 120.400 0.044 0.000 2.104 173 D HA -0.193 4.465 4.640 0.030 0.000 0.194 173 D C 1.648 177.985 176.300 0.063 0.000 0.994 173 D CA 1.596 55.624 54.000 0.048 0.000 0.830 173 D CB -0.240 40.584 40.800 0.040 0.000 0.959 173 D HN 0.504 nan 8.370 nan 0.000 0.452 174 E N 0.214 120.452 120.200 0.063 0.000 2.072 174 E HA -0.189 4.179 4.350 0.030 0.000 0.191 174 E C 1.991 178.656 176.600 0.109 0.000 0.985 174 E CA 0.804 57.252 56.400 0.080 0.000 0.801 174 E CB 0.111 29.849 29.700 0.063 0.000 0.750 174 E HN 0.313 nan 8.360 nan 0.000 0.452 175 Q N 0.239 120.090 119.800 0.085 0.000 2.050 175 Q HA -0.185 4.172 4.340 0.030 0.000 0.202 175 Q C 1.838 177.935 176.000 0.163 0.000 0.980 175 Q CA 1.662 57.527 55.803 0.104 0.000 0.840 175 Q CB 0.000 28.781 28.738 0.072 0.000 0.898 175 Q HN 0.272 nan 8.270 nan 0.000 0.424 176 D N 0.214 120.685 120.400 0.119 0.000 2.144 176 D HA -0.105 4.552 4.640 0.030 0.000 0.200 176 D C 1.721 178.084 176.300 0.105 0.000 0.978 176 D CA 1.278 55.341 54.000 0.105 0.000 0.833 176 D CB -0.204 40.639 40.800 0.071 0.000 0.961 176 D HN 0.272 nan 8.370 nan 0.000 0.470 177 A N 0.146 123.031 122.820 0.109 0.000 1.898 177 A HA -0.144 4.194 4.320 0.030 0.000 0.216 177 A C 2.100 179.751 177.584 0.112 0.000 1.181 177 A CA 0.864 52.955 52.037 0.091 0.000 0.620 177 A CB -0.987 18.064 19.000 0.085 0.000 0.819 177 A HN 0.267 nan 8.150 nan 0.000 0.442 178 F N 0.900 120.867 119.950 0.028 0.000 2.134 178 F HA -0.068 4.476 4.527 0.029 0.000 0.299 178 F C 2.479 178.295 175.800 0.026 0.000 1.097 178 F CA 1.244 59.261 58.000 0.029 0.000 1.264 178 F CB -0.229 38.792 39.000 0.035 0.000 1.001 178 F HN 0.254 nan 8.300 nan 0.000 0.479 179 A N -0.285 122.672 122.820 0.227 0.000 1.873 179 A HA -0.110 4.228 4.320 0.030 0.000 0.215 179 A C 2.265 179.852 177.584 0.005 0.000 1.186 179 A CA 1.855 53.971 52.037 0.133 0.000 0.616 179 A CB -1.339 17.754 19.000 0.156 0.000 0.823 179 A HN 0.240 nan 8.150 nan 0.000 0.442 180 V N 0.011 119.929 119.914 0.007 0.000 2.407 180 V HA -0.241 3.897 4.120 0.030 0.000 0.248 180 V C 3.038 179.093 176.094 -0.066 0.000 1.055 180 V CA 1.827 64.113 62.300 -0.023 0.000 1.049 180 V CB -1.205 30.614 31.823 -0.006 0.000 0.662 180 V HN 0.613 nan 8.190 nan 0.000 0.455 181 A N -0.757 122.002 122.820 -0.101 0.000 1.940 181 A HA -0.254 4.083 4.320 0.030 0.000 0.219 181 A C 2.552 180.019 177.584 -0.195 0.000 1.176 181 A CA 2.256 54.202 52.037 -0.153 0.000 0.631 181 A CB -0.732 18.157 19.000 -0.186 0.000 0.814 181 A HN 0.484 nan 8.150 nan 0.000 0.446 182 S N -1.135 114.414 115.700 -0.252 0.000 2.356 182 S HA -0.188 4.300 4.470 0.030 0.000 0.223 182 S C 2.223 176.764 174.600 -0.099 0.000 1.032 182 S CA 1.527 59.604 58.200 -0.205 0.000 1.005 182 S CB -0.353 62.737 63.200 -0.184 0.000 0.867 182 S HN 0.602 nan 8.310 nan 0.000 0.449 183 Q N 1.082 120.834 119.800 -0.080 0.000 2.084 183 Q HA -0.068 4.290 4.340 0.030 0.000 0.202 183 Q C 1.953 177.913 176.000 -0.067 0.000 0.978 183 Q CA 1.574 57.341 55.803 -0.061 0.000 0.844 183 Q CB -0.817 27.887 28.738 -0.057 0.000 0.898 183 Q HN 0.700 nan 8.270 nan 0.000 0.426 184 N N 0.261 118.917 118.700 -0.075 0.000 2.216 184 N HA -0.094 4.664 4.740 0.030 0.000 0.183 184 N C 1.737 177.199 175.510 -0.081 0.000 1.017 184 N CA 0.584 53.588 53.050 -0.077 0.000 0.861 184 N CB 0.070 38.516 38.487 -0.068 0.000 0.986 184 N HN 0.154 nan 8.380 nan 0.000 0.428 185 K N 0.770 121.122 120.400 -0.080 0.000 2.097 185 K HA -0.018 4.319 4.320 0.030 0.000 0.205 185 K C 2.098 178.672 176.600 -0.044 0.000 1.050 185 K CA 1.023 57.266 56.287 -0.073 0.000 0.938 185 K CB -0.035 32.416 32.500 -0.081 0.000 0.718 185 K HN 0.141 nan 8.250 nan 0.000 0.442 186 A N 1.424 124.245 122.820 0.002 0.000 1.897 186 A HA -0.181 4.157 4.320 0.030 0.000 0.215 186 A C 2.052 179.681 177.584 0.076 0.000 1.181 186 A CA 1.248 53.359 52.037 0.123 0.000 0.620 186 A CB -0.339 18.739 19.000 0.131 0.000 0.821 186 A HN 0.297 nan 8.150 nan 0.000 0.443 187 E N 0.061 120.225 120.200 -0.060 0.000 2.085 187 E HA -0.182 4.186 4.350 0.030 0.000 0.194 187 E C 2.182 178.683 176.600 -0.166 0.000 0.994 187 E CA 1.153 57.431 56.400 -0.204 0.000 0.801 187 E CB -0.205 29.308 29.700 -0.312 0.000 0.743 187 E HN 0.524 nan 8.360 nan 0.000 0.453 188 A N 1.133 123.876 122.820 -0.128 0.000 1.898 188 A HA -0.059 4.278 4.320 0.030 0.000 0.216 188 A C 2.366 179.860 177.584 -0.150 0.000 1.181 188 A CA 1.787 53.750 52.037 -0.123 0.000 0.620 188 A CB -0.610 18.328 19.000 -0.104 0.000 0.819 188 A HN 0.380 nan 8.150 nan 0.000 0.442 189 A N -0.833 121.871 122.820 -0.192 0.000 1.898 189 A HA -0.198 4.140 4.320 0.030 0.000 0.216 189 A C 2.209 179.546 177.584 -0.413 0.000 1.181 189 A CA 1.769 53.577 52.037 -0.380 0.000 0.620 189 A CB -0.585 18.069 19.000 -0.578 0.000 0.819 189 A HN 0.656 nan 8.150 nan 0.000 0.442 190 Q N -0.225 119.475 119.800 -0.167 0.000 2.050 190 Q HA -0.193 4.164 4.340 0.030 0.000 0.202 190 Q C 1.996 177.993 176.000 -0.005 0.000 0.980 190 Q CA 1.816 57.654 55.803 0.058 0.000 0.840 190 Q CB -0.143 28.746 28.738 0.253 0.000 0.898 190 Q HN 0.634 nan 8.270 nan 0.000 0.424 191 K N 0.093 120.465 120.400 -0.047 0.000 2.147 191 K HA -0.139 4.199 4.320 0.030 0.000 0.205 191 K C 1.397 177.967 176.600 -0.050 0.000 1.049 191 K CA 1.273 57.538 56.287 -0.036 0.000 0.936 191 K CB 0.071 32.535 32.500 -0.059 0.000 0.722 191 K HN 0.237 nan 8.250 nan 0.000 0.446 192 D N -0.711 119.636 120.400 -0.088 0.000 2.363 192 D HA -0.008 4.650 4.640 0.030 0.000 0.220 192 D C 0.952 177.199 176.300 -0.088 0.000 0.994 192 D CA 0.858 54.804 54.000 -0.090 0.000 0.890 192 D CB 0.408 41.138 40.800 -0.117 0.000 0.906 192 D HN 0.424 nan 8.370 nan 0.000 0.530 193 G N 0.846 109.593 108.800 -0.089 0.000 2.141 193 G HA2 -0.349 3.629 3.960 0.030 0.000 0.242 193 G HA3 -0.349 3.629 3.960 0.030 0.000 0.242 193 G C 1.172 176.002 174.900 -0.116 0.000 0.982 193 G CA 0.099 45.158 45.100 -0.068 0.000 0.662 193 G HN 0.332 nan 8.290 nan 0.000 0.527 194 R N -0.975 119.377 120.500 -0.246 0.000 2.280 194 R HA 0.175 4.533 4.340 0.030 0.000 0.207 194 R C 1.370 177.489 176.300 -0.301 0.000 1.043 194 R CA 0.926 56.842 56.100 -0.308 0.000 1.006 194 R CB -0.179 29.881 30.300 -0.400 0.000 0.885 194 R HN 0.438 nan 8.270 nan 0.000 0.467 195 F N 0.303 120.227 119.950 -0.043 0.000 2.749 195 F HA 0.166 4.709 4.527 0.026 0.000 0.300 195 F C 2.066 177.804 175.800 -0.103 0.000 1.103 195 F CA -0.191 57.772 58.000 -0.062 0.000 1.342 195 F CB -0.080 38.902 39.000 -0.030 0.000 1.098 195 F HN -0.157 nan 8.300 nan 0.000 0.586 196 K N 0.822 121.250 120.400 0.046 0.000 2.063 196 K HA -0.198 4.140 4.320 0.030 0.000 0.208 196 K C 1.319 177.857 176.600 -0.103 0.000 1.048 196 K CA 2.108 58.390 56.287 -0.009 0.000 0.928 196 K CB -0.098 32.392 32.500 -0.016 0.000 0.713 196 K HN 0.064 nan 8.250 nan 0.000 0.442 197 D N 0.545 120.829 120.400 -0.193 0.000 2.144 197 D HA -0.178 4.480 4.640 0.030 0.000 0.200 197 D C 1.882 177.725 176.300 -0.761 0.000 0.978 197 D CA 1.502 55.273 54.000 -0.382 0.000 0.833 197 D CB -0.066 40.497 40.800 -0.396 0.000 0.961 197 D HN 0.615 nan 8.370 nan 0.000 0.470 198 E N 0.524 120.267 120.200 -0.761 0.000 2.170 198 E HA -0.051 4.317 4.350 0.030 0.000 0.191 198 E C 0.888 177.329 176.600 -0.265 0.000 0.981 198 E CA 0.140 56.072 56.400 -0.780 0.000 0.830 198 E CB -0.007 29.486 29.700 -0.345 0.000 0.775 198 E HN 0.186 nan 8.360 nan 0.000 0.470 199 I N 2.629 123.115 120.570 -0.140 0.000 2.556 199 I HA 0.023 4.211 4.170 0.030 0.000 0.284 199 I C -0.166 175.937 176.117 -0.024 0.000 1.114 199 I CA -0.354 60.922 61.300 -0.040 0.000 1.418 199 I CB 1.501 39.506 38.000 0.008 0.000 1.394 199 I HN -0.012 nan 8.210 nan 0.000 0.552 200 V N 9.136 129.061 119.914 0.018 0.000 2.435 200 V HA 0.468 4.606 4.120 0.030 0.000 0.290 200 V C -2.245 173.902 176.094 0.088 0.000 1.030 200 V CA -2.109 60.215 62.300 0.041 0.000 0.881 200 V CB 1.859 33.710 31.823 0.045 0.000 0.983 200 V HN 0.523 nan 8.190 nan 0.000 0.445 201 P HA 0.202 nan 4.420 nan 0.000 0.268 201 P C -1.422 175.978 177.300 0.166 0.000 1.205 201 P CA 0.240 63.409 63.100 0.115 0.000 0.771 201 P CB 0.209 31.945 31.700 0.059 0.000 0.858 202 F N 3.781 123.778 119.950 0.079 0.000 2.507 202 F HA 0.452 4.989 4.527 0.018 0.000 0.325 202 F C -0.760 175.095 175.800 0.092 0.000 1.116 202 F CA -1.064 56.976 58.000 0.067 0.000 0.930 202 F CB 0.929 39.964 39.000 0.058 0.000 1.146 202 F HN 0.082 nan 8.300 nan 0.000 0.447 203 I N 7.454 127.608 120.570 -0.694 0.000 2.301 203 I HA 0.182 4.370 4.170 0.030 0.000 0.292 203 I C -0.372 175.421 176.117 -0.540 0.000 1.046 203 I CA -0.574 60.458 61.300 -0.448 0.000 1.282 203 I CB 0.875 38.678 38.000 -0.328 0.000 1.409 203 I HN 0.256 nan 8.210 nan 0.000 0.484 204 V N 8.020 127.896 119.914 -0.063 0.000 2.389 204 V HA 0.129 4.267 4.120 0.030 0.000 0.264 204 V C 0.849 176.956 176.094 0.021 0.000 1.049 204 V CA -0.690 61.686 62.300 0.127 0.000 0.932 204 V CB 0.328 32.313 31.823 0.270 0.000 1.011 204 V HN 0.570 nan 8.190 nan 0.000 0.475 205 K N 3.732 124.128 120.400 -0.007 0.000 2.298 205 K HA 0.512 4.849 4.320 0.030 0.000 0.280 205 K C 0.484 177.093 176.600 0.014 0.000 1.032 205 K CA 0.067 56.344 56.287 -0.017 0.000 0.958 205 K CB 1.690 34.173 32.500 -0.030 0.000 0.978 205 K HN 0.829 nan 8.250 nan 0.000 0.472 206 G N 1.153 109.957 108.800 0.006 0.000 3.176 206 G HA2 0.277 4.255 3.960 0.030 0.000 0.272 206 G HA3 0.277 4.255 3.960 0.030 0.000 0.272 206 G C 0.321 175.223 174.900 0.003 0.000 1.349 206 G CA -0.472 44.634 45.100 0.010 0.000 0.953 206 G HN 0.489 nan 8.290 nan 0.000 0.559 207 R N -0.522 119.980 120.500 0.004 0.000 2.191 207 R HA 0.210 4.568 4.340 0.030 0.000 0.196 207 R C 0.745 177.045 176.300 -0.001 0.000 0.991 207 R CA 0.370 56.471 56.100 0.001 0.000 1.075 207 R CB -0.079 30.223 30.300 0.003 0.000 1.040 207 R HN 0.396 nan 8.270 nan 0.000 0.526 208 K N 1.450 121.849 120.400 -0.001 0.000 2.811 208 K HA 0.361 4.699 4.320 0.030 0.000 0.217 208 K C -0.363 176.235 176.600 -0.003 0.000 1.115 208 K CA 0.267 56.552 56.287 -0.002 0.000 1.179 208 K CB 0.889 33.387 32.500 -0.002 0.000 0.994 208 K HN 0.424 nan 8.250 nan 0.000 0.464 209 G N 1.347 110.144 108.800 -0.004 0.000 2.592 209 G HA2 -0.123 3.855 3.960 0.030 0.000 0.685 209 G HA3 -0.123 3.855 3.960 0.030 0.000 0.685 209 G C -1.615 173.282 174.900 -0.006 0.000 1.278 209 G CA -1.161 43.935 45.100 -0.006 0.000 0.822 209 G HN 0.123 nan 8.290 nan 0.000 0.652 210 D N -0.061 120.332 120.400 -0.012 0.000 2.264 210 D HA 0.654 5.312 4.640 0.030 0.000 0.249 210 D C 0.535 176.830 176.300 -0.008 0.000 1.070 210 D CA 0.227 54.218 54.000 -0.016 0.000 0.912 210 D CB 1.579 42.359 40.800 -0.035 0.000 1.193 210 D HN 0.487 nan 8.370 nan 0.000 0.427 211 I N 0.778 121.349 120.570 0.002 0.000 2.465 211 I HA 0.162 4.350 4.170 0.030 0.000 0.291 211 I C 0.023 176.154 176.117 0.023 0.000 1.014 211 I CA -0.494 60.814 61.300 0.014 0.000 1.093 211 I CB 2.057 40.071 38.000 0.024 0.000 1.267 211 I HN 0.041 nan 8.210 nan 0.000 0.431 212 T N 5.533 120.098 114.554 0.019 0.000 2.806 212 T HA 0.438 4.806 4.350 0.030 0.000 0.290 212 T C -0.259 174.485 174.700 0.072 0.000 0.966 212 T CA -0.387 61.734 62.100 0.036 0.000 1.060 212 T CB 1.184 70.061 68.868 0.015 0.000 0.927 212 T HN 0.185 nan 8.240 nan 0.000 0.485 213 V N 4.390 124.393 119.914 0.148 0.000 2.378 213 V HA 0.382 4.520 4.120 0.030 0.000 0.288 213 V C -0.053 176.139 176.094 0.163 0.000 1.016 213 V CA -0.756 61.627 62.300 0.139 0.000 0.840 213 V CB 1.362 33.285 31.823 0.165 0.000 0.994 213 V HN 1.046 nan 8.190 nan 0.000 0.431 214 D N 2.583 123.039 120.400 0.093 0.000 2.594 214 D HA 0.422 5.080 4.640 0.030 0.000 0.256 214 D C -0.004 176.335 176.300 0.065 0.000 1.393 214 D CA 0.147 54.200 54.000 0.089 0.000 0.797 214 D CB 0.891 41.733 40.800 0.070 0.000 1.110 214 D HN 0.574 nan 8.370 nan 0.000 0.495 215 A N 0.094 122.942 122.820 0.047 0.000 2.414 215 A HA 0.511 4.849 4.320 0.030 0.000 0.306 215 A C -0.846 176.746 177.584 0.013 0.000 1.054 215 A CA -0.788 51.276 52.037 0.045 0.000 0.724 215 A CB 1.220 20.251 19.000 0.052 0.000 1.267 215 A HN 0.005 nan 8.150 nan 0.000 0.418 216 D N 2.060 122.459 120.400 -0.002 0.000 2.412 216 D HA 0.052 4.710 4.640 0.030 0.000 0.257 216 D C 1.089 177.400 176.300 0.017 0.000 1.217 216 D CA 0.573 54.555 54.000 -0.029 0.000 0.897 216 D CB 0.978 41.702 40.800 -0.126 0.000 1.132 216 D HN 0.766 nan 8.370 nan 0.000 0.493 217 E N 2.020 122.223 120.200 0.006 0.000 2.447 217 E HA -0.154 4.214 4.350 0.030 0.000 0.195 217 E C 1.190 177.841 176.600 0.084 0.000 1.028 217 E CA 0.062 56.471 56.400 0.014 0.000 0.876 217 E CB -0.065 29.607 29.700 -0.047 0.000 0.885 217 E HN 0.449 nan 8.360 nan 0.000 0.500 218 Y N 1.951 122.238 120.300 -0.021 0.000 2.475 218 Y HA 0.216 4.784 4.550 0.029 0.000 0.289 218 Y C 0.577 176.495 175.900 0.029 0.000 1.121 218 Y CA -0.482 57.619 58.100 0.001 0.000 1.257 218 Y CB 0.226 38.687 38.460 0.001 0.000 1.026 218 Y HN -0.101 nan 8.280 nan 0.000 0.555 219 I N 4.456 125.029 120.570 0.004 0.000 2.662 219 I HA -0.031 4.157 4.170 0.030 0.000 0.285 219 I C 0.110 176.260 176.117 0.055 0.000 1.161 219 I CA 0.368 61.667 61.300 -0.002 0.000 1.415 219 I CB 0.202 38.263 38.000 0.102 0.000 1.385 219 I HN 0.095 nan 8.210 nan 0.000 0.552 220 R N 5.186 125.667 120.500 -0.032 0.000 2.221 220 R HA 0.420 4.778 4.340 0.030 0.000 0.327 220 R C -0.822 175.570 176.300 0.154 0.000 1.033 220 R CA -0.883 55.235 56.100 0.031 0.000 0.887 220 R CB 0.476 30.734 30.300 -0.069 0.000 1.057 220 R HN 0.443 nan 8.270 nan 0.000 0.455 221 H N 1.333 120.374 119.070 -0.050 0.000 2.652 221 H HA 0.221 4.794 4.556 0.029 0.000 0.349 221 H C 1.323 176.632 175.328 -0.031 0.000 1.099 221 H CA 0.419 56.448 56.048 -0.032 0.000 1.417 221 H CB 1.216 30.965 29.762 -0.021 0.000 1.457 221 H HN 0.976 nan 8.280 nan 0.000 0.568 222 G N 1.411 110.246 108.800 0.057 0.000 2.249 222 G HA2 -0.198 3.780 3.960 0.030 0.000 0.273 222 G HA3 -0.198 3.780 3.960 0.030 0.000 0.273 222 G C 0.462 175.368 174.900 0.009 0.000 1.036 222 G CA 0.156 45.270 45.100 0.024 0.000 0.824 222 G HN 0.925 nan 8.290 nan 0.000 0.504 223 A N 0.144 122.963 122.820 -0.001 0.000 2.511 223 A HA 0.640 4.978 4.320 0.030 0.000 0.242 223 A C 1.028 178.606 177.584 -0.009 0.000 1.069 223 A CA 1.285 53.316 52.037 -0.010 0.000 0.763 223 A CB 0.245 19.231 19.000 -0.023 0.000 1.001 223 A HN 1.894 nan 8.150 nan 0.000 0.498 224 T N 0.312 114.863 114.554 -0.005 0.000 2.940 224 T HA 0.468 4.836 4.350 0.030 0.000 0.288 224 T C 0.764 175.465 174.700 0.002 0.000 1.033 224 T CA -0.468 61.631 62.100 -0.002 0.000 1.033 224 T CB 1.072 69.941 68.868 0.000 0.000 1.079 224 T HN 0.638 nan 8.240 nan 0.000 0.496 225 L N 0.663 121.889 121.223 0.005 0.000 2.131 225 L HA 0.163 4.521 4.340 0.030 0.000 0.206 225 L C 1.821 178.699 176.870 0.013 0.000 1.087 225 L CA 1.781 56.628 54.840 0.012 0.000 0.767 225 L CB -0.945 41.122 42.059 0.014 0.000 0.917 225 L HN 0.732 nan 8.230 nan 0.000 0.441 226 D N -0.660 119.745 120.400 0.009 0.000 2.149 226 D HA -0.192 4.466 4.640 0.030 0.000 0.198 226 D C 2.409 178.714 176.300 0.008 0.000 0.990 226 D CA 1.571 55.576 54.000 0.009 0.000 0.839 226 D CB -0.142 40.661 40.800 0.006 0.000 0.948 226 D HN 0.546 nan 8.370 nan 0.000 0.460 227 S N -1.001 114.703 115.700 0.007 0.000 2.481 227 S HA -0.066 4.422 4.470 0.030 0.000 0.231 227 S C 1.784 176.389 174.600 0.010 0.000 0.996 227 S CA 0.396 58.600 58.200 0.006 0.000 0.942 227 S CB -0.002 63.198 63.200 0.001 0.000 0.768 227 S HN 0.010 nan 8.310 nan 0.000 0.520 228 M N 1.758 121.367 119.600 0.015 0.000 2.325 228 M HA 0.452 4.949 4.480 0.030 0.000 0.265 228 M C 2.215 178.530 176.300 0.025 0.000 1.094 228 M CA 1.131 56.445 55.300 0.025 0.000 1.161 228 M CB -0.705 31.915 32.600 0.034 0.000 1.358 228 M HN 0.426 nan 8.290 nan 0.000 0.446 229 A N -0.878 121.955 122.820 0.021 0.000 2.066 229 A HA -0.102 4.235 4.320 0.030 0.000 0.218 229 A C 2.061 179.654 177.584 0.015 0.000 1.157 229 A CA 1.321 53.370 52.037 0.020 0.000 0.670 229 A CB -0.501 18.510 19.000 0.019 0.000 0.804 229 A HN 0.476 nan 8.150 nan 0.000 0.453 230 K N -0.610 119.796 120.400 0.011 0.000 2.361 230 K HA 0.233 4.571 4.320 0.030 0.000 0.196 230 K C -0.013 176.589 176.600 0.004 0.000 1.039 230 K CA -0.144 56.147 56.287 0.007 0.000 1.001 230 K CB -0.094 32.409 32.500 0.005 0.000 0.795 230 K HN 0.425 nan 8.250 nan 0.000 0.495 231 L N 1.843 123.069 121.223 0.006 0.000 2.483 231 L HA 0.061 4.419 4.340 0.030 0.000 0.276 231 L C 0.306 177.173 176.870 -0.005 0.000 1.213 231 L CA -0.075 54.765 54.840 0.001 0.000 0.843 231 L CB 0.303 42.366 42.059 0.007 0.000 1.107 231 L HN 0.016 nan 8.230 nan 0.000 0.487 232 R N 2.241 122.730 120.500 -0.018 0.000 2.457 232 R HA 0.326 4.684 4.340 0.030 0.000 0.284 232 R C -2.269 174.005 176.300 -0.044 0.000 1.024 232 R CA -1.457 54.627 56.100 -0.026 0.000 1.025 232 R CB 0.427 30.708 30.300 -0.032 0.000 1.063 232 R HN 0.340 nan 8.270 nan 0.000 0.493 233 P HA -0.041 nan 4.420 nan 0.000 0.266 233 P C -0.533 176.684 177.300 -0.138 0.000 1.195 233 P CA 0.353 63.424 63.100 -0.049 0.000 0.768 233 P CB 0.960 32.651 31.700 -0.015 0.000 0.838 234 A N 1.600 124.254 122.820 -0.277 0.000 2.169 234 A HA 0.143 4.480 4.320 0.030 0.000 0.210 234 A C 0.892 177.969 177.584 -0.845 0.000 1.168 234 A CA 0.830 52.484 52.037 -0.637 0.000 0.813 234 A CB -0.562 17.857 19.000 -0.970 0.000 0.861 234 A HN 0.519 nan 8.150 nan 0.000 0.481 235 F N -1.291 118.618 119.950 -0.070 0.000 2.784 235 F HA 0.318 4.863 4.527 0.029 0.000 0.316 235 F C 0.015 175.776 175.800 -0.065 0.000 1.026 235 F CA -0.520 57.430 58.000 -0.083 0.000 1.188 235 F CB 0.810 39.736 39.000 -0.123 0.000 0.999 235 F HN 0.033 nan 8.300 nan 0.000 0.605 236 D N 0.104 120.558 120.400 0.090 0.000 2.855 236 D HA 0.242 4.900 4.640 0.030 0.000 0.241 236 D C 0.395 176.703 176.300 0.013 0.000 1.277 236 D CA -0.151 53.872 54.000 0.039 0.000 0.918 236 D CB 1.773 42.587 40.800 0.023 0.000 1.462 236 D HN -0.279 nan 8.370 nan 0.000 0.559 237 K N 1.257 121.660 120.400 0.005 0.000 2.365 237 K HA -0.015 4.322 4.320 0.030 0.000 0.199 237 K C 0.960 177.560 176.600 -0.001 0.000 1.045 237 K CA 0.759 57.044 56.287 -0.003 0.000 0.962 237 K CB 0.139 32.638 32.500 -0.003 0.000 0.759 237 K HN 0.556 nan 8.250 nan 0.000 0.469 238 E N 0.095 120.296 120.200 0.002 0.000 2.542 238 E HA 0.234 4.602 4.350 0.030 0.000 0.224 238 E C 0.310 176.912 176.600 0.003 0.000 1.110 238 E CA -0.340 56.062 56.400 0.002 0.000 1.350 238 E CB 0.078 29.778 29.700 0.001 0.000 1.302 238 E HN 0.040 nan 8.360 nan 0.000 0.435 239 G N -0.169 108.636 108.800 0.008 0.000 2.557 239 G HA2 0.271 4.248 3.960 0.030 0.000 0.302 239 G HA3 0.271 4.248 3.960 0.030 0.000 0.302 239 G C 0.163 175.076 174.900 0.021 0.000 1.311 239 G CA -0.063 45.046 45.100 0.015 0.000 1.030 239 G HN 0.118 nan 8.290 nan 0.000 0.509 240 T N -1.652 112.920 114.554 0.030 0.000 2.986 240 T HA 0.211 4.579 4.350 0.030 0.000 0.264 240 T C 0.271 175.009 174.700 0.064 0.000 0.964 240 T CA 0.034 62.156 62.100 0.037 0.000 0.895 240 T CB 0.090 68.974 68.868 0.027 0.000 1.163 240 T HN 0.202 nan 8.240 nan 0.000 0.517 241 V N 3.680 123.651 119.914 0.094 0.000 2.498 241 V HA 0.598 4.736 4.120 0.030 0.000 0.279 241 V C 0.648 176.854 176.094 0.188 0.000 1.048 241 V CA -0.254 62.149 62.300 0.172 0.000 0.967 241 V CB 1.008 32.941 31.823 0.183 0.000 0.988 241 V HN 0.646 nan 8.190 nan 0.000 0.473 242 T N 1.462 116.120 114.554 0.173 0.000 2.864 242 T HA 0.673 5.041 4.350 0.030 0.000 0.289 242 T C 0.930 175.694 174.700 0.107 0.000 1.082 242 T CA -0.047 62.096 62.100 0.073 0.000 1.009 242 T CB 1.973 70.870 68.868 0.048 0.000 1.234 242 T HN 0.626 nan 8.240 nan 0.000 0.526 243 A N 0.075 122.914 122.820 0.030 0.000 2.067 243 A HA 0.262 4.600 4.320 0.030 0.000 0.219 243 A C 2.222 179.866 177.584 0.101 0.000 1.158 243 A CA 1.684 53.761 52.037 0.066 0.000 0.661 243 A CB -1.463 17.550 19.000 0.022 0.000 0.801 243 A HN 1.141 nan 8.150 nan 0.000 0.452 244 G N 0.687 109.535 108.800 0.081 0.000 2.421 244 G HA2 -0.155 3.823 3.960 0.030 0.000 0.217 244 G HA3 -0.155 3.823 3.960 0.030 0.000 0.217 244 G C 0.998 175.961 174.900 0.106 0.000 1.143 244 G CA 1.046 46.190 45.100 0.075 0.000 0.784 244 G HN 0.761 nan 8.290 nan 0.000 0.541 245 N N -0.137 118.649 118.700 0.143 0.000 2.204 245 N HA 0.475 5.233 4.740 0.030 0.000 0.219 245 N C 0.244 175.887 175.510 0.222 0.000 1.151 245 N CA 0.172 53.328 53.050 0.177 0.000 0.867 245 N CB 0.538 39.125 38.487 0.167 0.000 1.043 245 N HN 0.275 nan 8.380 nan 0.000 0.516 246 A N -0.603 122.347 122.820 0.217 0.000 2.330 246 A HA 0.721 5.059 4.320 0.030 0.000 0.329 246 A C 0.123 177.734 177.584 0.044 0.000 1.135 246 A CA -0.653 51.465 52.037 0.134 0.000 0.817 246 A CB 1.182 20.362 19.000 0.299 0.000 1.269 246 A HN 0.186 nan 8.150 nan 0.000 0.469 247 S N -0.557 115.071 115.700 -0.119 0.000 2.641 247 S HA 0.585 5.073 4.470 0.030 0.000 0.261 247 S C 0.757 175.372 174.600 0.025 0.000 1.257 247 S CA 0.235 58.439 58.200 0.005 0.000 0.983 247 S CB 0.564 63.724 63.200 -0.066 0.000 0.990 247 S HN 1.333 nan 8.310 nan 0.000 0.572 248 G N -0.100 108.672 108.800 -0.046 0.000 2.828 248 G HA2 0.600 4.578 3.960 0.030 0.000 0.244 248 G HA3 0.600 4.578 3.960 0.030 0.000 0.244 248 G C -1.373 173.368 174.900 -0.266 0.000 1.365 248 G CA -0.840 44.132 45.100 -0.214 0.000 1.041 248 G HN 0.688 nan 8.290 nan 0.000 0.560 249 L N 0.756 121.766 121.223 -0.356 0.000 2.305 249 L HA 0.472 4.830 4.340 0.030 0.000 0.284 249 L C -0.705 176.013 176.870 -0.253 0.000 1.013 249 L CA -0.547 54.062 54.840 -0.385 0.000 0.819 249 L CB 1.490 43.074 42.059 -0.792 0.000 1.227 249 L HN 0.457 nan 8.230 nan 0.000 0.417 250 N N 1.085 119.687 118.700 -0.163 0.000 2.416 250 N HA 0.479 5.237 4.740 0.030 0.000 0.276 250 N C -1.830 173.678 175.510 -0.003 0.000 1.261 250 N CA -0.923 52.075 53.050 -0.087 0.000 0.790 250 N CB 2.096 40.483 38.487 -0.167 0.000 1.554 250 N HN 0.394 nan 8.380 nan 0.000 0.481 251 D N -0.075 120.363 120.400 0.064 0.000 2.248 251 D HA 0.738 5.396 4.640 0.030 0.000 0.246 251 D C -0.006 176.359 176.300 0.108 0.000 1.027 251 D CA -0.318 53.739 54.000 0.095 0.000 0.853 251 D CB 1.882 42.802 40.800 0.201 0.000 1.243 251 D HN 0.652 nan 8.370 nan 0.000 0.462 252 G N -0.787 107.992 108.800 -0.036 0.000 2.316 252 G HA2 0.601 4.579 3.960 0.030 0.000 0.296 252 G HA3 0.601 4.579 3.960 0.030 0.000 0.296 252 G C -1.981 172.831 174.900 -0.146 0.000 1.399 252 G CA -0.277 44.766 45.100 -0.094 0.000 0.833 252 G HN 0.631 nan 8.290 nan 0.000 0.565 253 A N -1.148 121.581 122.820 -0.151 0.000 2.566 253 A HA 1.163 5.500 4.320 0.030 0.000 0.292 253 A C -0.291 177.252 177.584 -0.069 0.000 1.112 253 A CA 0.176 52.142 52.037 -0.118 0.000 0.707 253 A CB 1.647 20.555 19.000 -0.153 0.000 1.302 253 A HN 2.654 nan 8.150 nan 0.000 0.409 254 A N -0.543 122.248 122.820 -0.048 0.000 2.594 254 A HA 0.981 5.318 4.320 0.030 0.000 0.296 254 A C -0.592 176.981 177.584 -0.018 0.000 1.061 254 A CA 0.196 52.223 52.037 -0.016 0.000 0.689 254 A CB 0.879 19.879 19.000 0.000 0.000 1.280 254 A HN 2.712 nan 8.150 nan 0.000 0.406 255 A N -0.062 122.760 122.820 0.003 0.000 2.599 255 A HA 1.063 5.401 4.320 0.030 0.000 0.290 255 A C -0.588 177.001 177.584 0.009 0.000 1.101 255 A CA -0.024 52.007 52.037 -0.011 0.000 0.674 255 A CB 0.962 19.948 19.000 -0.025 0.000 1.277 255 A HN 2.683 nan 8.150 nan 0.000 0.419 256 A N -0.001 122.811 122.820 -0.013 0.000 2.475 256 A HA 0.741 5.079 4.320 0.030 0.000 0.301 256 A C -1.321 176.250 177.584 -0.021 0.000 1.059 256 A CA -0.381 51.651 52.037 -0.010 0.000 0.710 256 A CB 1.279 20.266 19.000 -0.021 0.000 1.288 256 A HN 1.715 nan 8.150 nan 0.000 0.408 257 L N 2.785 124.000 121.223 -0.013 0.000 2.272 257 L HA 0.707 5.065 4.340 0.030 0.000 0.289 257 L C -1.552 175.307 176.870 -0.018 0.000 1.032 257 L CA -0.704 54.127 54.840 -0.014 0.000 0.810 257 L CB 0.668 42.726 42.059 -0.002 0.000 1.205 257 L HN 0.693 nan 8.230 nan 0.000 0.422 258 L N 6.597 127.807 121.223 -0.022 0.000 2.346 258 L HA 0.678 5.035 4.340 0.030 0.000 0.274 258 L C -0.145 176.718 176.870 -0.011 0.000 1.007 258 L CA -0.540 54.288 54.840 -0.021 0.000 0.818 258 L CB 1.873 43.914 42.059 -0.030 0.000 1.284 258 L HN 0.747 nan 8.230 nan 0.000 0.424 259 M N 0.202 119.798 119.600 -0.007 0.000 2.880 259 M HA 0.537 5.034 4.480 0.030 0.000 0.269 259 M C -0.526 175.775 176.300 0.002 0.000 1.248 259 M CA -0.777 54.523 55.300 -0.001 0.000 0.821 259 M CB 2.077 34.677 32.600 0.001 0.000 1.650 259 M HN 0.453 nan 8.290 nan 0.000 0.479 260 S N -0.450 115.253 115.700 0.006 0.000 2.584 260 S HA 0.126 4.614 4.470 0.030 0.000 0.270 260 S C 0.651 175.256 174.600 0.009 0.000 1.346 260 S CA 0.403 58.608 58.200 0.009 0.000 1.018 260 S CB 1.158 64.365 63.200 0.011 0.000 0.899 260 S HN 0.966 nan 8.310 nan 0.000 0.542 261 E N 1.507 121.713 120.200 0.011 0.000 2.110 261 E HA -0.134 4.234 4.350 0.030 0.000 0.193 261 E C 2.139 178.746 176.600 0.011 0.000 0.988 261 E CA 1.115 57.522 56.400 0.011 0.000 0.804 261 E CB -0.583 29.126 29.700 0.015 0.000 0.745 261 E HN 0.859 nan 8.360 nan 0.000 0.458 262 A N 1.022 123.848 122.820 0.011 0.000 1.933 262 A HA -0.252 4.086 4.320 0.030 0.000 0.218 262 A C 2.021 179.611 177.584 0.009 0.000 1.175 262 A CA 1.812 53.855 52.037 0.010 0.000 0.628 262 A CB -0.590 18.417 19.000 0.011 0.000 0.814 262 A HN 0.423 nan 8.150 nan 0.000 0.444 263 E N 0.021 120.226 120.200 0.008 0.000 2.077 263 E HA -0.072 4.296 4.350 0.030 0.000 0.193 263 E C 2.047 178.652 176.600 0.007 0.000 0.989 263 E CA 1.358 57.763 56.400 0.008 0.000 0.800 263 E CB -0.366 29.338 29.700 0.007 0.000 0.746 263 E HN 0.487 nan 8.360 nan 0.000 0.452 264 A N 0.309 123.133 122.820 0.006 0.000 1.908 264 A HA -0.241 4.097 4.320 0.030 0.000 0.218 264 A C 2.417 180.005 177.584 0.006 0.000 1.181 264 A CA 2.071 54.111 52.037 0.005 0.000 0.627 264 A CB -1.111 17.891 19.000 0.004 0.000 0.818 264 A HN 0.362 nan 8.150 nan 0.000 0.445 265 S N -0.732 114.972 115.700 0.007 0.000 2.368 265 S HA -0.172 4.316 4.470 0.030 0.000 0.224 265 S C 2.178 176.782 174.600 0.007 0.000 1.029 265 S CA 1.334 59.539 58.200 0.007 0.000 0.988 265 S CB -0.351 62.854 63.200 0.008 0.000 0.838 265 S HN 0.626 nan 8.310 nan 0.000 0.462 266 R N 0.400 120.905 120.500 0.007 0.000 2.096 266 R HA 0.023 4.380 4.340 0.030 0.000 0.235 266 R C 2.461 178.766 176.300 0.007 0.000 1.127 266 R CA 1.410 57.514 56.100 0.007 0.000 0.968 266 R CB -0.285 30.019 30.300 0.007 0.000 0.861 266 R HN 0.400 nan 8.270 nan 0.000 0.440 267 R N -0.337 120.167 120.500 0.007 0.000 2.276 267 R HA 0.038 4.396 4.340 0.030 0.000 0.203 267 R C 0.994 177.298 176.300 0.007 0.000 1.017 267 R CA 0.588 56.693 56.100 0.007 0.000 1.010 267 R CB 0.249 30.553 30.300 0.007 0.000 0.900 267 R HN 0.414 nan 8.270 nan 0.000 0.469 268 G N 1.610 110.415 108.800 0.007 0.000 2.176 268 G HA2 -0.273 3.705 3.960 0.030 0.000 0.252 268 G HA3 -0.273 3.705 3.960 0.030 0.000 0.252 268 G C 0.087 174.992 174.900 0.008 0.000 1.024 268 G CA -0.164 44.940 45.100 0.007 0.000 0.755 268 G HN 0.236 nan 8.290 nan 0.000 0.507 269 I N 0.348 120.922 120.570 0.007 0.000 2.441 269 I HA 0.197 4.385 4.170 0.030 0.000 0.287 269 I C 0.663 176.782 176.117 0.004 0.000 1.049 269 I CA -0.465 60.838 61.300 0.006 0.000 1.381 269 I CB 1.331 39.334 38.000 0.005 0.000 1.409 269 I HN -0.021 nan 8.210 nan 0.000 0.523 270 Q N 8.152 127.954 119.800 0.003 0.000 2.441 270 Q HA 0.332 4.690 4.340 0.030 0.000 0.234 270 Q C -2.310 173.684 176.000 -0.010 0.000 1.078 270 Q CA -1.794 54.008 55.803 -0.001 0.000 0.907 270 Q CB 0.809 29.548 28.738 0.002 0.000 1.269 270 Q HN 0.301 nan 8.270 nan 0.000 0.502 271 P HA 0.073 nan 4.420 nan 0.000 0.274 271 P C 0.626 177.899 177.300 -0.046 0.000 1.231 271 P CA -0.582 62.503 63.100 -0.026 0.000 0.790 271 P CB 0.906 32.596 31.700 -0.016 0.000 0.951 272 L N 0.364 121.539 121.223 -0.079 0.000 2.275 272 L HA 0.211 4.568 4.340 0.030 0.000 0.215 272 L C 1.287 178.106 176.870 -0.085 0.000 1.119 272 L CA 1.333 56.096 54.840 -0.129 0.000 0.790 272 L CB -1.536 40.386 42.059 -0.228 0.000 0.919 272 L HN 0.734 nan 8.230 nan 0.000 0.443 273 G N -1.371 107.402 108.800 -0.046 0.000 2.377 273 G HA2 0.314 4.291 3.960 0.030 0.000 0.297 273 G HA3 0.314 4.291 3.960 0.030 0.000 0.297 273 G C -1.318 173.586 174.900 0.007 0.000 1.547 273 G CA -0.931 44.162 45.100 -0.011 0.000 0.833 273 G HN -0.059 nan 8.290 nan 0.000 0.583 274 R N 0.761 121.282 120.500 0.034 0.000 2.346 274 R HA 0.597 4.955 4.340 0.030 0.000 0.311 274 R C -0.094 176.234 176.300 0.047 0.000 0.983 274 R CA -0.836 55.288 56.100 0.039 0.000 0.880 274 R CB 0.757 31.088 30.300 0.051 0.000 1.100 274 R HN 0.423 nan 8.270 nan 0.000 0.453 275 I N 5.980 126.569 120.570 0.032 0.000 2.494 275 I HA -0.062 4.126 4.170 0.030 0.000 0.289 275 I C 1.452 177.582 176.117 0.022 0.000 1.106 275 I CA -0.005 61.315 61.300 0.034 0.000 1.369 275 I CB 1.350 39.368 38.000 0.031 0.000 1.410 275 I HN 0.594 nan 8.210 nan 0.000 0.523 276 V N 4.032 123.933 119.914 -0.021 0.000 3.125 276 V HA 0.187 4.325 4.120 0.030 0.000 0.249 276 V C 0.696 176.713 176.094 -0.129 0.000 1.113 276 V CA 1.300 63.541 62.300 -0.099 0.000 1.106 276 V CB 0.323 32.034 31.823 -0.188 0.000 0.768 276 V HN 0.817 nan 8.190 nan 0.000 0.468 277 S N -0.474 115.168 115.700 -0.096 0.000 2.595 277 S HA 0.605 5.093 4.470 0.030 0.000 0.270 277 S C -1.425 173.235 174.600 0.100 0.000 1.145 277 S CA -0.257 57.909 58.200 -0.057 0.000 0.825 277 S CB 1.335 64.401 63.200 -0.223 0.000 1.107 277 S HN 1.347 nan 8.310 nan 0.000 0.461 278 W N 0.476 121.734 121.300 -0.070 0.000 3.074 278 W HA 0.843 5.525 4.660 0.036 0.000 0.332 278 W C -1.728 174.778 176.519 -0.022 0.000 1.253 278 W CA -0.832 56.492 57.345 -0.035 0.000 1.180 278 W CB 1.017 30.466 29.460 -0.018 0.000 1.445 278 W HN 1.488 nan 8.180 nan 0.000 0.573 279 A N 1.291 124.002 122.820 -0.182 0.000 2.604 279 A HA 0.678 5.016 4.320 0.030 0.000 0.295 279 A C -1.598 175.964 177.584 -0.035 0.000 1.067 279 A CA -0.452 51.316 52.037 -0.449 0.000 0.683 279 A CB 1.733 20.566 19.000 -0.278 0.000 1.281 279 A HN 0.775 nan 8.150 nan 0.000 0.407 280 T N 0.437 114.947 114.554 -0.073 0.000 2.916 280 T HA 0.667 5.035 4.350 0.030 0.000 0.298 280 T C -1.409 173.308 174.700 0.028 0.000 1.031 280 T CA -0.281 61.886 62.100 0.112 0.000 0.993 280 T CB 1.061 70.103 68.868 0.290 0.000 1.045 280 T HN 1.189 nan 8.240 nan 0.000 0.454 281 V N 2.796 122.734 119.914 0.041 0.000 3.007 281 V HA 0.853 4.991 4.120 0.030 0.000 0.311 281 V C 0.759 176.876 176.094 0.039 0.000 1.120 281 V CA -0.892 61.420 62.300 0.021 0.000 0.980 281 V CB 2.256 34.081 31.823 0.004 0.000 1.033 281 V HN 1.073 nan 8.190 nan 0.000 0.429 282 G N 0.690 109.507 108.800 0.029 0.000 2.412 282 G HA2 0.728 4.706 3.960 0.030 0.000 0.318 282 G HA3 0.728 4.706 3.960 0.030 0.000 0.318 282 G C -0.621 174.294 174.900 0.025 0.000 1.146 282 G CA -0.189 44.929 45.100 0.031 0.000 0.882 282 G HN 1.203 nan 8.290 nan 0.000 0.501 283 V N -1.608 118.324 119.914 0.030 0.000 3.167 283 V HA 0.600 4.738 4.120 0.030 0.000 0.310 283 V C -0.469 175.639 176.094 0.024 0.000 1.207 283 V CA -1.314 61.003 62.300 0.029 0.000 1.059 283 V CB 1.801 33.650 31.823 0.042 0.000 1.079 283 V HN 0.605 nan 8.190 nan 0.000 0.446 284 D N 1.453 121.869 120.400 0.026 0.000 2.493 284 D HA 0.205 4.863 4.640 0.030 0.000 0.240 284 D C -1.710 174.623 176.300 0.055 0.000 1.142 284 D CA -0.949 53.068 54.000 0.028 0.000 0.872 284 D CB 1.999 42.818 40.800 0.031 0.000 1.173 284 D HN 0.407 nan 8.370 nan 0.000 0.467 285 P HA -0.130 nan 4.420 nan 0.000 0.218 285 P C 1.040 178.430 177.300 0.150 0.000 1.148 285 P CA 1.302 64.501 63.100 0.165 0.000 0.822 285 P CB 0.257 32.129 31.700 0.286 0.000 0.784 286 K N -0.463 119.979 120.400 0.071 0.000 2.211 286 K HA -0.052 4.286 4.320 0.030 0.000 0.204 286 K C 0.883 177.481 176.600 -0.004 0.000 1.047 286 K CA 1.412 57.679 56.287 -0.034 0.000 0.935 286 K CB -0.247 32.160 32.500 -0.155 0.000 0.728 286 K HN 0.167 nan 8.250 nan 0.000 0.452 287 V N -0.918 119.009 119.914 0.022 0.000 2.666 287 V HA 0.137 4.274 4.120 0.030 0.000 0.306 287 V C 0.823 176.940 176.094 0.037 0.000 1.156 287 V CA -0.575 61.738 62.300 0.023 0.000 1.274 287 V CB 0.144 32.001 31.823 0.056 0.000 1.536 287 V HN 0.125 nan 8.190 nan 0.000 0.640 288 M N 0.595 120.225 119.600 0.049 0.000 2.267 288 M HA 0.171 4.669 4.480 0.030 0.000 0.263 288 M C 1.734 178.065 176.300 0.052 0.000 1.063 288 M CA 2.533 57.873 55.300 0.066 0.000 1.090 288 M CB -1.208 31.450 32.600 0.097 0.000 1.392 288 M HN 0.330 nan 8.290 nan 0.000 0.422 289 G N 0.096 108.913 108.800 0.028 0.000 2.559 289 G HA2 -0.126 3.852 3.960 0.030 0.000 0.216 289 G HA3 -0.126 3.852 3.960 0.030 0.000 0.216 289 G C 1.516 176.396 174.900 -0.034 0.000 1.126 289 G CA 1.070 46.178 45.100 0.014 0.000 0.778 289 G HN 0.710 nan 8.290 nan 0.000 0.543 290 T N -2.275 112.264 114.554 -0.025 0.000 3.148 290 T HA 0.215 4.583 4.350 0.030 0.000 0.253 290 T C 2.288 176.992 174.700 0.006 0.000 1.134 290 T CA 0.963 63.045 62.100 -0.031 0.000 1.051 290 T CB 0.269 69.162 68.868 0.041 0.000 0.959 290 T HN 0.127 nan 8.240 nan 0.000 0.525 291 G N 2.723 111.539 108.800 0.028 0.000 2.469 291 G HA2 -0.116 3.862 3.960 0.030 0.000 0.220 291 G HA3 -0.116 3.862 3.960 0.030 0.000 0.220 291 G C -0.584 174.342 174.900 0.043 0.000 1.136 291 G CA 0.589 45.715 45.100 0.043 0.000 0.759 291 G HN 0.473 nan 8.290 nan 0.000 0.562 292 P HA -0.039 nan 4.420 nan 0.000 0.219 292 P C 1.789 179.112 177.300 0.039 0.000 1.146 292 P CA 0.586 63.727 63.100 0.067 0.000 0.808 292 P CB -0.011 31.743 31.700 0.091 0.000 0.779 293 I N 0.812 121.376 120.570 -0.010 0.000 2.058 293 I HA -0.169 4.018 4.170 0.030 0.000 0.235 293 I C -0.353 175.754 176.117 -0.017 0.000 1.053 293 I CA 2.051 63.325 61.300 -0.043 0.000 1.313 293 I CB -2.139 35.837 38.000 -0.039 0.000 1.039 293 I HN 0.040 nan 8.210 nan 0.000 0.396 294 P HA -0.164 nan 4.420 nan 0.000 0.217 294 P C 1.380 178.682 177.300 0.003 0.000 1.150 294 P CA 2.086 65.187 63.100 0.002 0.000 0.832 294 P CB -0.056 31.649 31.700 0.008 0.000 0.787 295 A N 0.975 123.809 122.820 0.022 0.000 1.902 295 A HA -0.167 4.171 4.320 0.030 0.000 0.217 295 A C 2.536 180.146 177.584 0.043 0.000 1.181 295 A CA 2.524 54.579 52.037 0.030 0.000 0.623 295 A CB -1.574 17.465 19.000 0.065 0.000 0.818 295 A HN 0.387 nan 8.150 nan 0.000 0.443 296 S N -0.013 115.732 115.700 0.074 0.000 2.368 296 S HA -0.191 4.297 4.470 0.030 0.000 0.224 296 S C 2.028 176.672 174.600 0.073 0.000 1.029 296 S CA 1.252 59.525 58.200 0.122 0.000 0.988 296 S CB -0.496 62.820 63.200 0.193 0.000 0.838 296 S HN 0.595 nan 8.310 nan 0.000 0.462 297 R N 1.020 121.534 120.500 0.023 0.000 2.096 297 R HA 0.081 4.439 4.340 0.030 0.000 0.235 297 R C 2.565 178.861 176.300 -0.006 0.000 1.127 297 R CA 1.162 57.267 56.100 0.008 0.000 0.968 297 R CB -0.224 30.068 30.300 -0.014 0.000 0.861 297 R HN 0.274 nan 8.270 nan 0.000 0.440 298 K N 0.801 121.185 120.400 -0.026 0.000 2.026 298 K HA -0.057 4.281 4.320 0.030 0.000 0.208 298 K C 1.974 178.517 176.600 -0.095 0.000 1.048 298 K CA 1.614 57.861 56.287 -0.067 0.000 0.929 298 K CB -0.254 32.191 32.500 -0.090 0.000 0.713 298 K HN 0.154 nan 8.250 nan 0.000 0.439 299 A N 1.109 123.884 122.820 -0.075 0.000 1.902 299 A HA -0.115 4.223 4.320 0.030 0.000 0.217 299 A C 2.377 179.896 177.584 -0.108 0.000 1.181 299 A CA 1.216 53.194 52.037 -0.099 0.000 0.623 299 A CB -0.537 18.450 19.000 -0.021 0.000 0.818 299 A HN 0.260 nan 8.150 nan 0.000 0.443 300 L N -0.893 120.316 121.223 -0.023 0.000 2.056 300 L HA -0.191 4.167 4.340 0.030 0.000 0.207 300 L C 2.642 179.494 176.870 -0.030 0.000 1.078 300 L CA 1.727 56.576 54.840 0.014 0.000 0.749 300 L CB -0.536 41.607 42.059 0.139 0.000 0.901 300 L HN 0.538 nan 8.230 nan 0.000 0.433 301 E N 0.499 120.681 120.200 -0.031 0.000 2.070 301 E HA -0.272 4.096 4.350 0.030 0.000 0.197 301 E C 2.370 178.920 176.600 -0.085 0.000 1.004 301 E CA 1.462 57.838 56.400 -0.041 0.000 0.805 301 E CB 0.067 29.740 29.700 -0.044 0.000 0.744 301 E HN 0.386 nan 8.360 nan 0.000 0.451 302 R N -0.416 120.006 120.500 -0.131 0.000 2.115 302 R HA -0.070 4.288 4.340 0.030 0.000 0.230 302 R C 2.228 178.403 176.300 -0.208 0.000 1.111 302 R CA 0.999 57.002 56.100 -0.163 0.000 0.976 302 R CB -0.155 30.023 30.300 -0.202 0.000 0.870 302 R HN 0.123 nan 8.270 nan 0.000 0.445 303 A N 0.141 122.767 122.820 -0.324 0.000 2.167 303 A HA 0.143 4.481 4.320 0.030 0.000 0.214 303 A C 1.415 178.769 177.584 -0.383 0.000 1.151 303 A CA 0.808 52.506 52.037 -0.566 0.000 0.735 303 A CB -0.195 18.071 19.000 -1.224 0.000 0.802 303 A HN 0.444 nan 8.150 nan 0.000 0.467 304 G N -2.424 106.291 108.800 -0.143 0.000 2.221 304 G HA2 -0.236 3.741 3.960 0.030 0.000 0.265 304 G HA3 -0.236 3.741 3.960 0.030 0.000 0.265 304 G C -0.323 174.728 174.900 0.252 0.000 1.041 304 G CA 0.420 45.545 45.100 0.042 0.000 0.807 304 G HN 0.378 nan 8.290 nan 0.000 0.502 305 W N -0.006 121.309 121.300 0.024 0.000 2.639 305 W HA 0.697 5.374 4.660 0.027 0.000 0.347 305 W C 0.560 177.100 176.519 0.036 0.000 1.067 305 W CA -1.789 55.575 57.345 0.032 0.000 1.218 305 W CB 1.057 30.543 29.460 0.042 0.000 1.393 305 W HN 0.001 nan 8.180 nan 0.000 0.557 306 K N 1.684 122.241 120.400 0.261 0.000 2.095 306 K HA 0.349 4.687 4.320 0.030 0.000 0.252 306 K C 1.138 177.847 176.600 0.181 0.000 0.977 306 K CA -0.777 55.608 56.287 0.164 0.000 0.900 306 K CB 1.687 34.246 32.500 0.099 0.000 1.060 306 K HN 0.293 nan 8.250 nan 0.000 0.449 307 I N 1.226 121.892 120.570 0.160 0.000 2.264 307 I HA -0.246 3.941 4.170 0.030 0.000 0.248 307 I C 2.105 178.327 176.117 0.174 0.000 1.111 307 I CA 1.701 63.123 61.300 0.202 0.000 1.382 307 I CB -0.325 37.766 38.000 0.152 0.000 1.060 307 I HN 0.922 nan 8.210 nan 0.000 0.418 308 G N -0.280 108.585 108.800 0.109 0.000 2.559 308 G HA2 -0.179 3.799 3.960 0.030 0.000 0.216 308 G HA3 -0.179 3.799 3.960 0.030 0.000 0.216 308 G C 1.145 176.056 174.900 0.018 0.000 1.126 308 G CA 0.513 45.655 45.100 0.070 0.000 0.778 308 G HN 0.309 nan 8.290 nan 0.000 0.543 309 D N 0.130 120.525 120.400 -0.008 0.000 2.317 309 D HA 0.044 4.702 4.640 0.030 0.000 0.211 309 D C 1.237 177.418 176.300 -0.198 0.000 0.966 309 D CA 0.056 53.974 54.000 -0.136 0.000 0.876 309 D CB 0.208 40.866 40.800 -0.237 0.000 0.927 309 D HN 0.247 nan 8.370 nan 0.000 0.519 310 L N 1.564 122.743 121.223 -0.073 0.000 2.416 310 L HA 0.053 4.410 4.340 0.030 0.000 0.272 310 L C 1.231 178.053 176.870 -0.079 0.000 1.161 310 L CA -0.050 54.747 54.840 -0.072 0.000 0.845 310 L CB 0.890 42.982 42.059 0.056 0.000 1.119 310 L HN -0.191 nan 8.230 nan 0.000 0.464 311 D N 2.286 122.623 120.400 -0.104 0.000 2.355 311 D HA 0.189 4.846 4.640 0.030 0.000 0.206 311 D C -0.143 176.109 176.300 -0.079 0.000 1.010 311 D CA 0.666 54.616 54.000 -0.085 0.000 0.875 311 D CB 1.002 41.748 40.800 -0.090 0.000 0.966 311 D HN 0.121 nan 8.370 nan 0.000 0.512 312 L N 0.408 121.579 121.223 -0.088 0.000 2.545 312 L HA 0.331 4.689 4.340 0.030 0.000 0.258 312 L C -1.625 175.158 176.870 -0.144 0.000 0.942 312 L CA -0.735 54.043 54.840 -0.103 0.000 0.855 312 L CB 2.589 44.609 42.059 -0.064 0.000 1.374 312 L HN -0.345 nan 8.230 nan 0.000 0.411 313 V N 2.922 122.700 119.914 -0.227 0.000 2.760 313 V HA 0.632 4.770 4.120 0.030 0.000 0.309 313 V C -1.041 174.913 176.094 -0.233 0.000 1.077 313 V CA -0.705 61.396 62.300 -0.333 0.000 0.910 313 V CB 2.168 33.517 31.823 -0.791 0.000 1.008 313 V HN 0.632 nan 8.190 nan 0.000 0.424 314 E N 2.990 123.102 120.200 -0.147 0.000 2.185 314 E HA 0.719 5.087 4.350 0.030 0.000 0.261 314 E C -0.635 175.941 176.600 -0.040 0.000 0.879 314 E CA -0.381 55.978 56.400 -0.069 0.000 0.756 314 E CB 2.232 31.925 29.700 -0.011 0.000 1.152 314 E HN 0.809 nan 8.360 nan 0.000 0.416 315 A N 3.897 126.710 122.820 -0.012 0.000 2.340 315 A HA 0.353 4.691 4.320 0.030 0.000 0.297 315 A C -0.118 177.501 177.584 0.059 0.000 1.195 315 A CA -0.831 51.241 52.037 0.058 0.000 0.769 315 A CB 0.484 19.566 19.000 0.137 0.000 1.163 315 A HN 0.492 nan 8.150 nan 0.000 0.472 316 N N 1.746 120.465 118.700 0.032 0.000 2.454 316 N HA 0.075 4.833 4.740 0.030 0.000 0.260 316 N C -0.139 175.353 175.510 -0.030 0.000 1.218 316 N CA 0.608 53.644 53.050 -0.024 0.000 0.904 316 N CB 0.449 38.890 38.487 -0.075 0.000 1.065 316 N HN 0.614 nan 8.380 nan 0.000 0.462 317 E N 2.761 122.943 120.200 -0.030 0.000 2.127 317 E HA 0.200 4.567 4.350 0.030 0.000 0.262 317 E C 0.516 177.041 176.600 -0.124 0.000 1.144 317 E CA -0.451 55.959 56.400 0.017 0.000 1.144 317 E CB 0.262 30.058 29.700 0.159 0.000 1.297 317 E HN 0.674 nan 8.360 nan 0.000 0.469 318 A N 2.283 124.968 122.820 -0.224 0.000 1.908 318 A HA -0.094 4.244 4.320 0.030 0.000 0.218 318 A C 0.361 177.539 177.584 -0.677 0.000 1.181 318 A CA 1.247 53.025 52.037 -0.431 0.000 0.627 318 A CB -0.010 18.848 19.000 -0.236 0.000 0.818 318 A HN 0.397 nan 8.150 nan 0.000 0.445 319 F N -4.233 115.713 119.950 -0.006 0.000 2.591 319 F HA 0.584 5.130 4.527 0.031 0.000 0.309 319 F C 1.030 176.797 175.800 -0.055 0.000 1.098 319 F CA -0.461 57.543 58.000 0.005 0.000 0.937 319 F CB 1.599 40.588 39.000 -0.018 0.000 1.250 319 F HN 0.041 nan 8.300 nan 0.000 0.447 320 A N 1.705 124.610 122.820 0.141 0.000 1.940 320 A HA -0.036 4.302 4.320 0.030 0.000 0.219 320 A C 2.222 179.644 177.584 -0.270 0.000 1.176 320 A CA 2.187 54.163 52.037 -0.103 0.000 0.631 320 A CB -1.058 18.004 19.000 0.103 0.000 0.814 320 A HN 0.927 nan 8.150 nan 0.000 0.446 321 A N 0.331 123.105 122.820 -0.078 0.000 1.865 321 A HA -0.258 4.080 4.320 0.030 0.000 0.217 321 A C 2.161 179.623 177.584 -0.204 0.000 1.191 321 A CA 2.278 54.242 52.037 -0.121 0.000 0.623 321 A CB -0.725 18.229 19.000 -0.076 0.000 0.826 321 A HN 0.743 nan 8.150 nan 0.000 0.444 322 Q N -0.392 119.324 119.800 -0.141 0.000 2.172 322 Q HA 0.267 4.625 4.340 0.030 0.000 0.200 322 Q C 1.868 177.719 176.000 -0.249 0.000 0.964 322 Q CA 1.744 57.430 55.803 -0.195 0.000 0.855 322 Q CB -0.823 27.869 28.738 -0.076 0.000 0.918 322 Q HN 0.471 nan 8.270 nan 0.000 0.444 323 A N 0.692 123.356 122.820 -0.261 0.000 1.877 323 A HA -0.172 4.166 4.320 0.030 0.000 0.216 323 A C 2.327 179.676 177.584 -0.392 0.000 1.186 323 A CA 1.415 53.275 52.037 -0.296 0.000 0.620 323 A CB -1.215 17.553 19.000 -0.386 0.000 0.822 323 A HN 0.611 nan 8.150 nan 0.000 0.443 324 C N -1.046 117.910 119.300 -0.574 0.000 2.413 324 C HA 0.025 4.503 4.460 0.030 0.000 0.276 324 C C 3.329 178.130 174.990 -0.314 0.000 1.248 324 C CA 0.842 59.628 59.018 -0.386 0.000 1.742 324 C CB -1.379 26.167 27.740 -0.323 0.000 2.017 324 C HN 0.702 nan 8.230 nan 0.000 0.481 325 A N 0.200 122.729 122.820 -0.485 0.000 1.902 325 A HA -0.086 4.252 4.320 0.030 0.000 0.217 325 A C 2.284 179.356 177.584 -0.854 0.000 1.181 325 A CA 2.092 53.555 52.037 -0.956 0.000 0.623 325 A CB -0.747 17.390 19.000 -1.437 0.000 0.818 325 A HN 0.361 nan 8.150 nan 0.000 0.443 326 V N 1.034 120.643 119.914 -0.508 0.000 2.287 326 V HA -0.283 3.854 4.120 0.030 0.000 0.248 326 V C 2.335 178.290 176.094 -0.232 0.000 1.053 326 V CA 2.251 64.371 62.300 -0.301 0.000 1.027 326 V CB -1.030 30.735 31.823 -0.098 0.000 0.646 326 V HN 0.547 nan 8.190 nan 0.000 0.447 327 N N 0.058 118.711 118.700 -0.079 0.000 2.120 327 N HA -0.160 4.598 4.740 0.030 0.000 0.188 327 N C 1.831 177.295 175.510 -0.076 0.000 1.024 327 N CA 1.363 54.445 53.050 0.054 0.000 0.852 327 N CB -0.332 38.279 38.487 0.206 0.000 1.003 327 N HN 0.433 nan 8.380 nan 0.000 0.424 328 K N 0.835 121.190 120.400 -0.075 0.000 2.002 328 K HA -0.102 4.236 4.320 0.030 0.000 0.209 328 K C 1.652 178.270 176.600 0.030 0.000 1.048 328 K CA 1.274 57.573 56.287 0.019 0.000 0.930 328 K CB -0.202 32.374 32.500 0.127 0.000 0.714 328 K HN 0.097 nan 8.250 nan 0.000 0.438 329 D N 0.192 120.591 120.400 -0.000 0.000 2.097 329 D HA -0.144 4.514 4.640 0.030 0.000 0.195 329 D C 1.847 178.075 176.300 -0.121 0.000 0.989 329 D CA 1.174 55.218 54.000 0.074 0.000 0.827 329 D CB 0.109 40.968 40.800 0.099 0.000 0.966 329 D HN 0.158 nan 8.370 nan 0.000 0.456 330 L N -0.435 120.577 121.223 -0.351 0.000 2.109 330 L HA 0.046 4.404 4.340 0.030 0.000 0.207 330 L C 1.942 178.560 176.870 -0.419 0.000 1.086 330 L CA 0.907 55.403 54.840 -0.574 0.000 0.760 330 L CB -0.396 40.886 42.059 -1.293 0.000 0.910 330 L HN 0.241 nan 8.230 nan 0.000 0.437 331 G N -0.603 108.004 108.800 -0.322 0.000 2.148 331 G HA2 -0.254 3.724 3.960 0.030 0.000 0.254 331 G HA3 -0.254 3.724 3.960 0.030 0.000 0.254 331 G C -0.086 174.836 174.900 0.038 0.000 0.981 331 G CA 0.167 45.214 45.100 -0.089 0.000 0.670 331 G HN 0.353 nan 8.290 nan 0.000 0.528 332 W N 0.637 121.961 121.300 0.040 0.000 2.112 332 W HA 0.613 5.292 4.660 0.032 0.000 0.349 332 W C 0.103 176.644 176.519 0.036 0.000 1.289 332 W CA -2.259 55.108 57.345 0.037 0.000 1.256 332 W CB 0.222 29.706 29.460 0.041 0.000 1.148 332 W HN 0.104 nan 8.180 nan 0.000 0.590 333 D N 3.365 123.945 120.400 0.300 0.000 2.382 333 D HA 0.056 4.714 4.640 0.030 0.000 0.259 333 D C -1.087 175.299 176.300 0.145 0.000 1.224 333 D CA -2.016 52.084 54.000 0.168 0.000 0.894 333 D CB 1.249 42.104 40.800 0.093 0.000 1.127 333 D HN 0.102 nan 8.370 nan 0.000 0.487 334 P HA -0.156 nan 4.420 nan 0.000 0.222 334 P C 1.209 178.536 177.300 0.046 0.000 1.147 334 P CA 0.858 64.038 63.100 0.133 0.000 0.790 334 P CB -0.019 31.771 31.700 0.149 0.000 0.780 335 S N 0.178 115.895 115.700 0.029 0.000 2.474 335 S HA -0.103 4.385 4.470 0.030 0.000 0.235 335 S C 1.783 176.364 174.600 -0.032 0.000 0.997 335 S CA 0.778 58.976 58.200 -0.004 0.000 0.949 335 S CB -1.454 61.746 63.200 0.001 0.000 0.766 335 S HN 0.375 nan 8.310 nan 0.000 0.517 336 I N -1.125 119.414 120.570 -0.050 0.000 3.956 336 I HA 0.429 4.617 4.170 0.030 0.000 0.333 336 I C -0.485 175.542 176.117 -0.150 0.000 1.302 336 I CA -0.513 60.733 61.300 -0.090 0.000 1.122 336 I CB 0.383 38.329 38.000 -0.091 0.000 1.013 336 I HN -0.023 nan 8.210 nan 0.000 0.405 337 V N 2.947 122.769 119.914 -0.152 0.000 2.439 337 V HA 0.296 4.434 4.120 0.030 0.000 0.282 337 V C 0.182 176.222 176.094 -0.090 0.000 1.039 337 V CA -0.551 61.638 62.300 -0.186 0.000 0.913 337 V CB 0.644 32.355 31.823 -0.186 0.000 0.983 337 V HN 0.511 nan 8.190 nan 0.000 0.460 338 N N 2.676 121.330 118.700 -0.077 0.000 2.699 338 N HA -0.154 4.604 4.740 0.030 0.000 0.256 338 N C 0.885 176.370 175.510 -0.043 0.000 0.993 338 N CA 0.760 53.790 53.050 -0.034 0.000 0.759 338 N CB -0.845 37.636 38.487 -0.011 0.000 0.906 338 N HN 0.507 nan 8.380 nan 0.000 0.541 339 V N -0.164 119.723 119.914 -0.046 0.000 2.568 339 V HA -0.203 3.935 4.120 0.030 0.000 0.253 339 V C 1.480 177.543 176.094 -0.052 0.000 1.072 339 V CA 1.756 64.025 62.300 -0.053 0.000 1.084 339 V CB -0.080 31.712 31.823 -0.052 0.000 0.676 339 V HN 0.524 nan 8.190 nan 0.000 0.469 340 N N -0.171 118.516 118.700 -0.021 0.000 2.234 340 N HA 0.336 5.094 4.740 0.030 0.000 0.227 340 N C 0.552 176.122 175.510 0.100 0.000 1.151 340 N CA 0.906 53.948 53.050 -0.013 0.000 0.865 340 N CB 1.088 39.551 38.487 -0.040 0.000 1.066 340 N HN 0.504 nan 8.380 nan 0.000 0.515 341 G N -0.793 108.030 108.800 0.039 0.000 2.712 341 G HA2 0.094 4.072 3.960 0.030 0.000 0.683 341 G HA3 0.094 4.072 3.960 0.030 0.000 0.683 341 G C -0.233 174.694 174.900 0.045 0.000 1.320 341 G CA -0.571 44.544 45.100 0.025 0.000 0.847 341 G HN 0.461 nan 8.290 nan 0.000 0.553 342 G N -2.084 106.728 108.800 0.021 0.000 3.243 342 G HA2 0.825 4.803 3.960 0.030 0.000 0.248 342 G HA3 0.825 4.803 3.960 0.030 0.000 0.248 342 G C 1.219 176.142 174.900 0.038 0.000 1.267 342 G CA 1.083 46.204 45.100 0.036 0.000 0.906 342 G HN 2.038 nan 8.290 nan 0.000 0.592 343 A N -0.701 122.132 122.820 0.021 0.000 2.019 343 A HA 0.036 4.374 4.320 0.030 0.000 0.219 343 A C 2.300 179.933 177.584 0.080 0.000 1.164 343 A CA 1.431 53.477 52.037 0.015 0.000 0.644 343 A CB -0.613 18.322 19.000 -0.108 0.000 0.805 343 A HN 0.503 nan 8.150 nan 0.000 0.449 344 I N -0.545 120.074 120.570 0.081 0.000 2.208 344 I HA -0.326 3.862 4.170 0.030 0.000 0.245 344 I C 2.851 179.051 176.117 0.138 0.000 1.097 344 I CA 1.320 62.692 61.300 0.120 0.000 1.363 344 I CB -0.222 37.849 38.000 0.119 0.000 1.051 344 I HN 0.393 nan 8.210 nan 0.000 0.413 345 A N 0.307 123.174 122.820 0.079 0.000 1.911 345 A HA 0.061 4.399 4.320 0.030 0.000 0.212 345 A C 2.185 179.842 177.584 0.121 0.000 1.189 345 A CA 0.818 52.871 52.037 0.026 0.000 0.639 345 A CB -0.408 18.595 19.000 0.005 0.000 0.839 345 A HN 0.320 nan 8.150 nan 0.000 0.449 346 I N -1.222 119.430 120.570 0.136 0.000 2.703 346 I HA 0.271 4.459 4.170 0.030 0.000 0.259 346 I C 1.239 177.471 176.117 0.190 0.000 1.151 346 I CA 1.019 62.376 61.300 0.094 0.000 1.470 346 I CB -0.024 37.951 38.000 -0.042 0.000 1.112 346 I HN 0.495 nan 8.210 nan 0.000 0.437 347 G N 0.220 109.143 108.800 0.205 0.000 2.440 347 G HA2 -0.124 3.854 3.960 0.030 0.000 0.684 347 G HA3 -0.124 3.854 3.960 0.030 0.000 0.684 347 G C -1.146 173.784 174.900 0.050 0.000 1.309 347 G CA -0.797 44.316 45.100 0.021 0.000 0.931 347 G HN 0.285 nan 8.290 nan 0.000 0.612 348 H N 1.225 120.211 119.070 -0.141 0.000 2.488 348 H HA 0.532 5.105 4.556 0.028 0.000 0.237 348 H C -2.386 172.881 175.328 -0.102 0.000 1.395 348 H CA -2.066 53.919 56.048 -0.105 0.000 1.491 348 H CB 1.309 30.999 29.762 -0.120 0.000 1.567 348 H HN 0.412 nan 8.280 nan 0.000 0.508 349 P HA 0.080 nan 4.420 nan 0.000 0.268 349 P C 1.272 178.475 177.300 -0.162 0.000 1.541 349 P CA -0.035 62.998 63.100 -0.111 0.000 1.093 349 P CB 0.291 31.965 31.700 -0.044 0.000 1.551 350 I N 2.409 122.793 120.570 -0.311 0.000 2.074 350 I HA -0.307 3.880 4.170 0.030 0.000 0.238 350 I C 2.491 178.536 176.117 -0.121 0.000 1.037 350 I CA 2.358 63.449 61.300 -0.349 0.000 1.301 350 I CB -1.232 36.590 38.000 -0.295 0.000 1.016 350 I HN 0.313 nan 8.210 nan 0.000 0.400 351 G N -0.328 108.417 108.800 -0.092 0.000 2.484 351 G HA2 -0.014 3.964 3.960 0.030 0.000 0.218 351 G HA3 -0.014 3.964 3.960 0.030 0.000 0.218 351 G C 1.659 176.535 174.900 -0.041 0.000 1.130 351 G CA 0.709 45.777 45.100 -0.053 0.000 0.784 351 G HN 0.542 nan 8.290 nan 0.000 0.543 352 A N 0.246 123.041 122.820 -0.042 0.000 2.147 352 A HA 0.324 4.661 4.320 0.030 0.000 0.211 352 A C 2.507 180.095 177.584 0.007 0.000 1.160 352 A CA 1.368 53.388 52.037 -0.029 0.000 0.781 352 A CB -0.128 18.846 19.000 -0.044 0.000 0.842 352 A HN 0.211 nan 8.150 nan 0.000 0.475 353 S N 0.206 115.933 115.700 0.046 0.000 2.383 353 S HA -0.120 4.368 4.470 0.030 0.000 0.229 353 S C 2.041 176.681 174.600 0.068 0.000 1.030 353 S CA 1.300 59.560 58.200 0.099 0.000 1.002 353 S CB -0.501 62.854 63.200 0.257 0.000 0.829 353 S HN 0.752 nan 8.310 nan 0.000 0.467 354 G N 1.030 109.865 108.800 0.057 0.000 2.422 354 G HA2 -0.044 3.934 3.960 0.030 0.000 0.218 354 G HA3 -0.044 3.934 3.960 0.030 0.000 0.218 354 G C 1.472 176.388 174.900 0.026 0.000 1.146 354 G CA 0.882 46.007 45.100 0.042 0.000 0.769 354 G HN 0.588 nan 8.290 nan 0.000 0.547 355 A N 0.144 122.972 122.820 0.013 0.000 1.970 355 A HA 0.158 4.496 4.320 0.030 0.000 0.216 355 A C 2.353 179.954 177.584 0.028 0.000 1.170 355 A CA 1.373 53.415 52.037 0.008 0.000 0.645 355 A CB -0.325 18.666 19.000 -0.014 0.000 0.816 355 A HN 0.216 nan 8.150 nan 0.000 0.447 356 R N 0.997 121.514 120.500 0.029 0.000 2.083 356 R HA -0.155 4.202 4.340 0.030 0.000 0.237 356 R C 2.018 178.349 176.300 0.052 0.000 1.137 356 R CA 2.169 58.290 56.100 0.035 0.000 0.951 356 R CB -0.770 29.544 30.300 0.023 0.000 0.851 356 R HN 0.743 nan 8.270 nan 0.000 0.434 357 I N -1.174 119.424 120.570 0.047 0.000 2.439 357 I HA -0.152 4.035 4.170 0.030 0.000 0.251 357 I C 2.240 178.392 176.117 0.059 0.000 1.139 357 I CA 0.888 62.219 61.300 0.051 0.000 1.438 357 I CB -0.436 37.586 38.000 0.037 0.000 1.085 357 I HN 0.019 nan 8.210 nan 0.000 0.427 358 L N 2.124 123.377 121.223 0.051 0.000 2.017 358 L HA -0.190 4.168 4.340 0.030 0.000 0.208 358 L C 2.317 179.227 176.870 0.066 0.000 1.073 358 L CA 1.878 56.746 54.840 0.046 0.000 0.745 358 L CB -1.217 40.859 42.059 0.028 0.000 0.894 358 L HN 0.297 nan 8.230 nan 0.000 0.432 359 N N -1.085 117.677 118.700 0.103 0.000 2.036 359 N HA -0.217 4.541 4.740 0.030 0.000 0.195 359 N C 1.582 177.261 175.510 0.281 0.000 1.037 359 N CA 2.349 55.525 53.050 0.208 0.000 0.855 359 N CB -0.232 38.382 38.487 0.212 0.000 1.033 359 N HN 0.453 nan 8.380 nan 0.000 0.423 360 T N 1.985 116.663 114.554 0.206 0.000 2.720 360 T HA -0.138 4.230 4.350 0.030 0.000 0.268 360 T C 1.963 176.763 174.700 0.168 0.000 1.037 360 T CA 0.683 62.916 62.100 0.222 0.000 1.144 360 T CB -0.313 68.667 68.868 0.186 0.000 0.864 360 T HN 0.132 nan 8.240 nan 0.000 0.444 361 L N 0.749 122.032 121.223 0.101 0.000 2.056 361 L HA 0.085 4.443 4.340 0.030 0.000 0.207 361 L C 2.097 178.984 176.870 0.029 0.000 1.078 361 L CA 1.560 56.431 54.840 0.051 0.000 0.749 361 L CB -0.613 41.463 42.059 0.030 0.000 0.901 361 L HN 0.234 nan 8.230 nan 0.000 0.433 362 L N -1.856 119.367 121.223 -0.000 0.000 2.072 362 L HA -0.155 4.202 4.340 0.030 0.000 0.205 362 L C 2.342 179.098 176.870 -0.189 0.000 1.079 362 L CA 1.073 55.834 54.840 -0.132 0.000 0.752 362 L CB -0.566 41.344 42.059 -0.248 0.000 0.906 362 L HN 0.178 nan 8.230 nan 0.000 0.436 363 F N 0.198 120.166 119.950 0.030 0.000 2.259 363 F HA -0.163 4.365 4.527 0.002 0.000 0.298 363 F C 2.599 178.405 175.800 0.010 0.000 1.088 363 F CA 1.175 59.190 58.000 0.026 0.000 1.358 363 F CB -0.239 38.787 39.000 0.042 0.000 1.040 363 F HN 0.055 nan 8.300 nan 0.000 0.505 364 E N 0.421 120.714 120.200 0.154 0.000 2.072 364 E HA -0.164 4.204 4.350 0.030 0.000 0.190 364 E C 2.162 178.777 176.600 0.026 0.000 0.982 364 E CA 1.318 57.759 56.400 0.069 0.000 0.803 364 E CB -0.291 29.435 29.700 0.044 0.000 0.755 364 E HN 0.314 nan 8.360 nan 0.000 0.453 365 M N 0.175 119.780 119.600 0.008 0.000 2.082 365 M HA -0.226 4.272 4.480 0.030 0.000 0.258 365 M C 2.374 178.665 176.300 -0.013 0.000 1.069 365 M CA 2.013 57.305 55.300 -0.013 0.000 1.102 365 M CB -0.305 32.282 32.600 -0.022 0.000 1.336 365 M HN 0.004 nan 8.290 nan 0.000 0.404 366 K N 0.287 120.677 120.400 -0.016 0.000 2.032 366 K HA -0.210 4.128 4.320 0.030 0.000 0.209 366 K C 2.100 178.710 176.600 0.018 0.000 1.048 366 K CA 1.626 57.908 56.287 -0.008 0.000 0.927 366 K CB -0.152 32.336 32.500 -0.018 0.000 0.712 366 K HN 0.131 nan 8.250 nan 0.000 0.441 367 R N 0.525 121.049 120.500 0.039 0.000 2.091 367 R HA -0.156 4.202 4.340 0.030 0.000 0.238 367 R C 2.173 178.476 176.300 0.005 0.000 1.136 367 R CA 2.160 58.277 56.100 0.029 0.000 0.959 367 R CB -0.054 30.263 30.300 0.029 0.000 0.856 367 R HN 0.335 nan 8.270 nan 0.000 0.437 368 R N -1.731 118.767 120.500 -0.003 0.000 2.365 368 R HA 0.201 4.559 4.340 0.030 0.000 0.223 368 R C 0.672 176.962 176.300 -0.017 0.000 0.899 368 R CA 0.642 56.734 56.100 -0.014 0.000 1.059 368 R CB 0.475 30.762 30.300 -0.022 0.000 1.086 368 R HN 0.196 nan 8.270 nan 0.000 0.522 369 G N 0.868 109.659 108.800 -0.014 0.000 2.225 369 G HA2 -0.280 3.698 3.960 0.030 0.000 0.264 369 G HA3 -0.280 3.698 3.960 0.030 0.000 0.264 369 G C 0.156 175.040 174.900 -0.027 0.000 1.060 369 G CA 0.079 45.168 45.100 -0.018 0.000 0.833 369 G HN 0.679 nan 8.290 nan 0.000 0.498 370 A N -0.857 121.945 122.820 -0.030 0.000 2.388 370 A HA 0.756 5.094 4.320 0.030 0.000 0.257 370 A C 1.276 178.833 177.584 -0.045 0.000 1.095 370 A CA 0.602 52.613 52.037 -0.043 0.000 0.791 370 A CB 0.412 19.386 19.000 -0.044 0.000 1.029 370 A HN 0.480 nan 8.150 nan 0.000 0.489 371 R N 0.445 120.904 120.500 -0.067 0.000 2.140 371 R HA 0.110 4.468 4.340 0.030 0.000 0.213 371 R C -0.069 176.180 176.300 -0.085 0.000 1.059 371 R CA 1.089 57.146 56.100 -0.071 0.000 1.000 371 R CB 0.097 30.340 30.300 -0.096 0.000 0.910 371 R HN 0.668 nan 8.270 nan 0.000 0.455 372 K N -0.109 120.203 120.400 -0.147 0.000 2.471 372 K HA 0.550 4.888 4.320 0.030 0.000 0.252 372 K C -0.879 175.681 176.600 -0.067 0.000 0.938 372 K CA -0.557 55.602 56.287 -0.215 0.000 0.796 372 K CB 2.416 34.478 32.500 -0.729 0.000 1.161 372 K HN 0.152 nan 8.250 nan 0.000 0.425 373 G N 1.837 110.704 108.800 0.112 0.000 2.619 373 G HA2 0.732 4.710 3.960 0.030 0.000 0.296 373 G HA3 0.732 4.710 3.960 0.030 0.000 0.296 373 G C -2.002 173.020 174.900 0.203 0.000 1.334 373 G CA -0.627 44.536 45.100 0.105 0.000 0.934 373 G HN 0.459 nan 8.290 nan 0.000 0.476 374 L N 0.529 121.814 121.223 0.104 0.000 2.455 374 L HA 0.865 5.222 4.340 0.030 0.000 0.264 374 L C -0.379 176.513 176.870 0.037 0.000 0.968 374 L CA -0.718 54.189 54.840 0.112 0.000 0.827 374 L CB 2.133 44.285 42.059 0.155 0.000 1.317 374 L HN 0.866 nan 8.230 nan 0.000 0.407 375 A N 2.673 125.533 122.820 0.068 0.000 2.343 375 A HA 0.825 5.163 4.320 0.030 0.000 0.316 375 A C -0.692 176.947 177.584 0.092 0.000 1.104 375 A CA -0.394 51.676 52.037 0.056 0.000 0.768 375 A CB 1.796 20.828 19.000 0.054 0.000 1.213 375 A HN 0.633 nan 8.150 nan 0.000 0.456 376 T N 1.476 116.085 114.554 0.093 0.000 2.932 376 T HA 0.658 5.025 4.350 0.030 0.000 0.318 376 T C -1.729 173.030 174.700 0.098 0.000 1.265 376 T CA -0.274 61.899 62.100 0.122 0.000 1.036 376 T CB 0.579 69.560 68.868 0.188 0.000 1.209 376 T HN 0.609 nan 8.240 nan 0.000 0.484 377 L N 2.864 124.144 121.223 0.095 0.000 2.465 377 L HA 0.686 5.044 4.340 0.030 0.000 0.257 377 L C 0.128 177.046 176.870 0.080 0.000 0.988 377 L CA -0.901 53.983 54.840 0.073 0.000 0.827 377 L CB 1.841 43.942 42.059 0.070 0.000 1.397 377 L HN 0.953 nan 8.230 nan 0.000 0.410 378 C N 0.477 119.819 119.300 0.069 0.000 2.382 378 C HA 0.872 5.349 4.460 0.030 0.000 0.363 378 C C -0.026 175.023 174.990 0.098 0.000 1.213 378 C CA -0.908 58.157 59.018 0.078 0.000 2.363 378 C CB 0.029 27.812 27.740 0.072 0.000 2.397 378 C HN 0.633 nan 8.230 nan 0.000 0.573 379 I N 1.774 122.405 120.570 0.102 0.000 2.533 379 I HA 0.491 4.679 4.170 0.030 0.000 0.290 379 I C 0.921 177.105 176.117 0.112 0.000 1.056 379 I CA -0.347 61.017 61.300 0.108 0.000 1.057 379 I CB 1.593 39.652 38.000 0.099 0.000 1.240 379 I HN 1.044 nan 8.210 nan 0.000 0.423 380 G N 2.796 111.663 108.800 0.112 0.000 2.391 380 G HA2 0.359 4.337 3.960 0.030 0.000 0.234 380 G HA3 0.359 4.337 3.960 0.030 0.000 0.234 380 G C 0.968 175.948 174.900 0.133 0.000 1.284 380 G CA 0.675 45.843 45.100 0.113 0.000 0.873 380 G HN 1.265 nan 8.290 nan 0.000 0.549 381 G N 0.085 108.995 108.800 0.183 0.000 2.175 381 G HA2 0.261 4.238 3.960 0.030 0.000 0.244 381 G HA3 0.261 4.238 3.960 0.030 0.000 0.244 381 G C 1.150 176.169 174.900 0.198 0.000 0.982 381 G CA 0.812 46.081 45.100 0.282 0.000 0.641 381 G HN 2.776 nan 8.290 nan 0.000 0.527 382 G N -0.769 108.115 108.800 0.141 0.000 2.756 382 G HA2 0.129 4.107 3.960 0.030 0.000 0.272 382 G HA3 0.129 4.107 3.960 0.030 0.000 0.272 382 G C -0.162 174.785 174.900 0.080 0.000 1.128 382 G CA 0.805 45.963 45.100 0.096 0.000 1.145 382 G HN 1.198 nan 8.290 nan 0.000 0.545 383 M N -0.625 119.026 119.600 0.086 0.000 2.618 383 M HA 0.728 5.226 4.480 0.030 0.000 0.281 383 M C 0.319 176.667 176.300 0.081 0.000 1.267 383 M CA -0.409 54.940 55.300 0.080 0.000 0.845 383 M CB 2.620 35.275 32.600 0.091 0.000 1.732 383 M HN 0.711 nan 8.290 nan 0.000 0.461 384 G N 0.321 109.170 108.800 0.081 0.000 2.620 384 G HA2 0.680 4.657 3.960 0.030 0.000 0.301 384 G HA3 0.680 4.657 3.960 0.030 0.000 0.301 384 G C -2.248 172.717 174.900 0.109 0.000 1.347 384 G CA -0.580 44.572 45.100 0.086 0.000 0.971 384 G HN 0.559 nan 8.290 nan 0.000 0.488 385 V N 0.549 120.537 119.914 0.124 0.000 2.735 385 V HA 0.923 5.061 4.120 0.030 0.000 0.310 385 V C -0.448 175.741 176.094 0.158 0.000 1.061 385 V CA -0.170 62.229 62.300 0.166 0.000 0.913 385 V CB 1.599 33.525 31.823 0.170 0.000 1.005 385 V HN 1.621 nan 8.190 nan 0.000 0.428 386 A N 6.843 129.773 122.820 0.183 0.000 2.515 386 A HA 0.922 5.260 4.320 0.030 0.000 0.298 386 A C -1.073 176.627 177.584 0.195 0.000 1.059 386 A CA -0.685 51.451 52.037 0.165 0.000 0.698 386 A CB 2.080 21.165 19.000 0.143 0.000 1.289 386 A HN 1.146 nan 8.150 nan 0.000 0.404 387 M N 1.669 121.364 119.600 0.159 0.000 2.267 387 M HA 0.484 4.982 4.480 0.030 0.000 0.289 387 M C -1.770 174.593 176.300 0.105 0.000 1.043 387 M CA -0.261 55.131 55.300 0.153 0.000 0.928 387 M CB 1.441 34.119 32.600 0.130 0.000 1.613 387 M HN 0.711 nan 8.290 nan 0.000 0.450 388 C N 5.410 124.736 119.300 0.043 0.000 2.330 388 C HA 0.687 5.165 4.460 0.030 0.000 0.344 388 C C -0.238 174.777 174.990 0.042 0.000 1.273 388 C CA -0.773 58.248 59.018 0.006 0.000 1.879 388 C CB 0.152 27.683 27.740 -0.347 0.000 2.376 388 C HN 0.614 nan 8.230 nan 0.000 0.534 389 I N 2.685 123.368 120.570 0.188 0.000 2.569 389 I HA 0.508 4.696 4.170 0.030 0.000 0.296 389 I C -0.124 176.184 176.117 0.320 0.000 1.028 389 I CA -0.338 61.070 61.300 0.180 0.000 1.082 389 I CB 1.696 39.762 38.000 0.111 0.000 1.264 389 I HN 0.724 nan 8.210 nan 0.000 0.429 390 E N 2.783 123.132 120.200 0.249 0.000 2.248 390 E HA 0.442 4.810 4.350 0.030 0.000 0.267 390 E C -0.562 176.100 176.600 0.104 0.000 0.877 390 E CA -0.471 56.068 56.400 0.232 0.000 0.759 390 E CB 1.857 31.753 29.700 0.326 0.000 1.182 390 E HN 0.678 nan 8.360 nan 0.000 0.418 391 S N 3.587 119.321 115.700 0.057 0.000 2.592 391 S HA 0.384 4.872 4.470 0.030 0.000 0.271 391 S C 0.079 174.694 174.600 0.025 0.000 1.326 391 S CA -0.637 57.576 58.200 0.022 0.000 1.024 391 S CB 0.632 63.832 63.200 -0.000 0.000 0.921 391 S HN 0.483 nan 8.310 nan 0.000 0.527 392 L N 0.000 121.231 121.223 0.014 0.000 2.949 392 L HA 0.000 4.358 4.340 0.030 0.000 0.249 392 L CA 0.000 54.849 54.840 0.014 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502