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 1nl7_1_C DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.025 0.000 1.155 3 P CA 0.000 63.115 63.100 0.025 0.000 0.800 3 P CB 0.000 31.718 31.700 0.029 0.000 0.726 4 S N 0.478 116.195 115.700 0.027 0.000 3.388 4 S HA -0.064 4.406 4.470 0.001 0.000 0.569 4 S C -0.253 174.361 174.600 0.024 0.000 0.676 4 S CA 0.074 58.291 58.200 0.028 0.000 1.373 4 S CB -0.937 62.280 63.200 0.027 0.000 1.106 4 S HN 0.245 nan 8.310 nan 0.000 0.833 5 I N 5.756 126.340 120.570 0.024 0.000 2.392 5 I HA 0.614 4.784 4.170 0.001 0.000 0.295 5 I C 0.823 176.949 176.117 0.015 0.000 0.985 5 I CA -0.807 60.503 61.300 0.017 0.000 1.221 5 I CB 1.078 39.086 38.000 0.014 0.000 1.366 5 I HN 0.490 nan 8.210 nan 0.000 0.467 6 V N 3.810 123.730 119.914 0.009 0.000 2.881 6 V HA 0.614 4.734 4.120 0.001 0.000 0.316 6 V C -0.034 176.056 176.094 -0.007 0.000 1.070 6 V CA -0.930 61.372 62.300 0.004 0.000 0.976 6 V CB 2.087 33.911 31.823 0.002 0.000 1.038 6 V HN 0.480 nan 8.190 nan 0.000 0.446 7 I N 3.391 123.952 120.570 -0.015 0.000 2.329 7 I HA 0.355 4.525 4.170 0.001 0.000 0.295 7 I C 1.580 177.678 176.117 -0.031 0.000 1.109 7 I CA 0.305 61.589 61.300 -0.026 0.000 1.297 7 I CB 1.074 39.051 38.000 -0.038 0.000 1.433 7 I HN 0.916 nan 8.210 nan 0.000 0.509 8 A N 4.877 127.685 122.820 -0.019 0.000 1.898 8 A HA -0.051 4.269 4.320 0.001 0.000 0.216 8 A C 1.192 178.766 177.584 -0.017 0.000 1.181 8 A CA 1.670 53.698 52.037 -0.015 0.000 0.620 8 A CB -0.145 18.852 19.000 -0.004 0.000 0.819 8 A HN 0.702 nan 8.150 nan 0.000 0.442 9 S N -3.579 112.117 115.700 -0.007 0.000 2.705 9 S HA 0.803 5.274 4.470 0.001 0.000 0.280 9 S C -0.706 173.918 174.600 0.041 0.000 1.174 9 S CA -0.056 58.156 58.200 0.020 0.000 0.823 9 S CB 1.261 64.493 63.200 0.054 0.000 1.162 9 S HN 1.836 nan 8.310 nan 0.000 0.487 10 A N -0.309 122.594 122.820 0.139 0.000 2.599 10 A HA 0.952 5.273 4.320 0.001 0.000 0.294 10 A C -0.779 176.979 177.584 0.291 0.000 1.055 10 A CA -0.324 51.827 52.037 0.190 0.000 0.683 10 A CB 0.641 19.751 19.000 0.184 0.000 1.278 10 A HN 2.315 nan 8.150 nan 0.000 0.412 11 A N 0.767 123.690 122.820 0.172 0.000 2.609 11 A HA 0.996 5.317 4.320 0.001 0.000 0.291 11 A C -0.672 176.949 177.584 0.061 0.000 1.096 11 A CA -0.192 51.905 52.037 0.101 0.000 0.684 11 A CB 1.403 20.440 19.000 0.061 0.000 1.282 11 A HN 2.051 nan 8.150 nan 0.000 0.412 12 R N -0.570 119.945 120.500 0.024 0.000 2.707 12 R HA 0.731 5.071 4.340 0.001 0.000 0.272 12 R C -0.297 176.013 176.300 0.016 0.000 1.011 12 R CA -0.075 56.033 56.100 0.014 0.000 0.893 12 R CB 1.005 31.310 30.300 0.009 0.000 1.233 12 R HN 0.875 nan 8.270 nan 0.000 0.464 13 T N -0.372 114.194 114.554 0.020 0.000 2.766 13 T HA 0.469 4.820 4.350 0.001 0.000 0.295 13 T C 0.939 175.686 174.700 0.077 0.000 1.024 13 T CA -0.268 61.871 62.100 0.065 0.000 1.018 13 T CB 0.669 69.542 68.868 0.009 0.000 1.002 13 T HN 0.794 nan 8.240 nan 0.000 0.532 14 A N 0.755 123.658 122.820 0.139 0.000 2.492 14 A HA 0.449 4.770 4.320 0.001 0.000 0.236 14 A C 0.287 177.943 177.584 0.119 0.000 1.078 14 A CA -0.609 51.482 52.037 0.089 0.000 0.773 14 A CB -0.243 18.811 19.000 0.090 0.000 1.023 14 A HN 0.835 nan 8.150 nan 0.000 0.504 15 V N 1.947 121.865 119.914 0.008 0.000 2.383 15 V HA 0.501 4.621 4.120 0.001 0.000 0.275 15 V C 1.100 177.150 176.094 -0.074 0.000 1.036 15 V CA 0.093 62.398 62.300 0.008 0.000 0.889 15 V CB 0.851 32.659 31.823 -0.024 0.000 0.985 15 V HN 1.131 nan 8.190 nan 0.000 0.459 16 G N 3.443 112.163 108.800 -0.133 0.000 2.476 16 G HA2 0.443 4.404 3.960 0.001 0.000 0.269 16 G HA3 0.443 4.404 3.960 0.001 0.000 0.269 16 G C -0.011 174.811 174.900 -0.130 0.000 1.195 16 G CA -0.259 44.653 45.100 -0.314 0.000 0.843 16 G HN 0.640 nan 8.290 nan 0.000 0.545 17 S N -0.238 115.402 115.700 -0.100 0.000 2.632 17 S HA 0.338 4.808 4.470 0.001 0.000 0.271 17 S C -0.257 174.370 174.600 0.047 0.000 1.260 17 S CA -0.438 57.755 58.200 -0.011 0.000 1.010 17 S CB 0.978 64.235 63.200 0.095 0.000 0.965 17 S HN 0.435 nan 8.310 nan 0.000 0.534 18 F N 3.485 123.374 119.950 -0.102 0.000 2.571 18 F HA 0.068 4.595 4.527 0.001 0.000 0.384 18 F C 1.049 176.833 175.800 -0.027 0.000 1.058 18 F CA -0.268 57.694 58.000 -0.063 0.000 1.200 18 F CB -0.761 38.208 39.000 -0.052 0.000 1.077 18 F HN 0.631 nan 8.300 nan 0.000 0.558 19 N N 2.633 121.117 118.700 -0.360 0.000 2.714 19 N HA -0.199 4.542 4.740 0.001 0.000 0.250 19 N C 0.426 175.852 175.510 -0.141 0.000 1.117 19 N CA 0.927 53.786 53.050 -0.317 0.000 0.719 19 N CB -1.398 36.824 38.487 -0.443 0.000 1.081 19 N HN 0.800 nan 8.380 nan 0.000 0.557 20 G N -0.143 108.600 108.800 -0.095 0.000 3.182 20 G HA2 0.563 4.523 3.960 0.001 0.000 0.167 20 G HA3 0.563 4.523 3.960 0.001 0.000 0.167 20 G C 1.181 176.012 174.900 -0.115 0.000 1.537 20 G CA 0.518 45.563 45.100 -0.090 0.000 1.046 20 G HN 0.283 nan 8.290 nan 0.000 0.580 21 A N -0.682 122.008 122.820 -0.217 0.000 1.948 21 A HA 0.050 4.371 4.320 0.001 0.000 0.220 21 A C 1.493 179.019 177.584 -0.097 0.000 1.177 21 A CA 1.533 53.414 52.037 -0.260 0.000 0.636 21 A CB -0.477 18.212 19.000 -0.519 0.000 0.815 21 A HN 0.343 nan 8.150 nan 0.000 0.449 22 F N -1.001 118.915 119.950 -0.057 0.000 2.750 22 F HA 0.506 5.033 4.527 0.000 0.000 0.297 22 F C 1.922 177.671 175.800 -0.085 0.000 1.138 22 F CA -0.927 57.015 58.000 -0.097 0.000 1.346 22 F CB -1.004 37.890 39.000 -0.177 0.000 0.965 22 F HN 0.214 nan 8.300 nan 0.000 0.514 23 A N 0.394 123.252 122.820 0.063 0.000 1.986 23 A HA -0.198 4.122 4.320 0.001 0.000 0.220 23 A C 1.762 179.344 177.584 -0.002 0.000 1.171 23 A CA 1.853 53.880 52.037 -0.016 0.000 0.640 23 A CB -0.343 18.620 19.000 -0.060 0.000 0.811 23 A HN 0.390 nan 8.150 nan 0.000 0.451 24 N N -0.849 117.869 118.700 0.031 0.000 2.299 24 N HA 0.074 4.815 4.740 0.001 0.000 0.246 24 N C -0.952 174.572 175.510 0.023 0.000 1.254 24 N CA 0.104 53.166 53.050 0.021 0.000 0.879 24 N CB 0.935 39.434 38.487 0.020 0.000 1.214 24 N HN 0.186 nan 8.380 nan 0.000 0.510 25 T N 2.627 117.189 114.554 0.013 0.000 2.743 25 T HA 0.342 4.692 4.350 0.001 0.000 0.292 25 T C -2.469 172.154 174.700 -0.128 0.000 0.972 25 T CA -1.266 60.794 62.100 -0.067 0.000 0.967 25 T CB 2.045 70.801 68.868 -0.187 0.000 0.926 25 T HN -0.044 nan 8.240 nan 0.000 0.459 26 P HA 0.120 nan 4.420 nan 0.000 0.267 26 P C 0.566 177.737 177.300 -0.215 0.000 1.201 26 P CA -0.146 62.874 63.100 -0.133 0.000 0.775 26 P CB 0.494 32.098 31.700 -0.161 0.000 0.854 27 A N 2.844 125.602 122.820 -0.103 0.000 1.902 27 A HA -0.223 4.097 4.320 0.001 0.000 0.217 27 A C 1.920 179.428 177.584 -0.126 0.000 1.181 27 A CA 1.694 53.663 52.037 -0.114 0.000 0.623 27 A CB -1.655 17.324 19.000 -0.035 0.000 0.818 27 A HN 0.805 nan 8.150 nan 0.000 0.443 28 H N -0.830 118.200 119.070 -0.067 0.000 2.521 28 H HA 0.039 4.595 4.556 0.001 0.000 0.286 28 H C 1.374 176.683 175.328 -0.031 0.000 1.034 28 H CA 1.229 57.249 56.048 -0.047 0.000 1.278 28 H CB -0.273 29.473 29.762 -0.026 0.000 1.386 28 H HN 0.606 nan 8.280 nan 0.000 0.567 29 E N 1.178 121.040 120.200 -0.564 0.000 2.046 29 E HA -0.056 4.295 4.350 0.001 0.000 0.190 29 E C 2.638 179.199 176.600 -0.064 0.000 0.982 29 E CA 0.761 56.997 56.400 -0.274 0.000 0.800 29 E CB 0.098 29.666 29.700 -0.220 0.000 0.756 29 E HN 0.445 nan 8.360 nan 0.000 0.449 30 L N 0.655 121.665 121.223 -0.355 0.000 2.012 30 L HA -0.145 4.195 4.340 0.001 0.000 0.210 30 L C 2.677 179.456 176.870 -0.151 0.000 1.073 30 L CA 1.428 56.000 54.840 -0.447 0.000 0.748 30 L CB -1.036 40.653 42.059 -0.617 0.000 0.891 30 L HN 0.220 nan 8.230 nan 0.000 0.431 31 G N -0.206 108.527 108.800 -0.112 0.000 2.446 31 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 31 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 31 G C 1.793 176.692 174.900 -0.001 0.000 1.168 31 G CA 0.975 46.049 45.100 -0.044 0.000 0.771 31 G HN 0.480 nan 8.290 nan 0.000 0.551 32 A N 0.044 122.879 122.820 0.026 0.000 1.917 32 A HA -0.073 4.247 4.320 0.001 0.000 0.219 32 A C 2.514 180.122 177.584 0.041 0.000 1.182 32 A CA 2.569 54.632 52.037 0.044 0.000 0.633 32 A CB -0.992 18.045 19.000 0.062 0.000 0.819 32 A HN 0.315 nan 8.150 nan 0.000 0.448 33 T N -0.812 113.788 114.554 0.078 0.000 2.867 33 T HA -0.047 4.303 4.350 0.001 0.000 0.268 33 T C 1.776 176.509 174.700 0.055 0.000 1.057 33 T CA 1.417 63.566 62.100 0.082 0.000 1.136 33 T CB -0.178 68.826 68.868 0.225 0.000 0.874 33 T HN 0.166 nan 8.240 nan 0.000 0.466 34 V N 0.997 120.933 119.914 0.038 0.000 2.591 34 V HA 0.019 4.139 4.120 0.001 0.000 0.249 34 V C 2.254 178.358 176.094 0.016 0.000 1.053 34 V CA 0.946 63.260 62.300 0.022 0.000 1.068 34 V CB -0.413 31.412 31.823 0.003 0.000 0.689 34 V HN 0.482 nan 8.190 nan 0.000 0.462 35 I N -0.195 120.380 120.570 0.009 0.000 2.226 35 I HA -0.209 3.962 4.170 0.001 0.000 0.245 35 I C 2.576 178.698 176.117 0.009 0.000 1.100 35 I CA 1.478 62.780 61.300 0.003 0.000 1.374 35 I CB -0.389 37.611 38.000 -0.002 0.000 1.057 35 I HN 0.228 nan 8.210 nan 0.000 0.413 36 S N 0.569 116.276 115.700 0.012 0.000 2.382 36 S HA -0.151 4.319 4.470 0.001 0.000 0.228 36 S C 2.227 176.835 174.600 0.014 0.000 1.027 36 S CA 1.298 59.503 58.200 0.010 0.000 0.991 36 S CB -0.278 62.925 63.200 0.003 0.000 0.823 36 S HN 0.535 nan 8.310 nan 0.000 0.469 37 A N 1.379 124.211 122.820 0.021 0.000 1.858 37 A HA -0.094 4.227 4.320 0.001 0.000 0.216 37 A C 2.409 180.016 177.584 0.039 0.000 1.190 37 A CA 1.894 53.949 52.037 0.029 0.000 0.617 37 A CB -1.111 17.909 19.000 0.034 0.000 0.827 37 A HN 0.585 nan 8.150 nan 0.000 0.443 38 V N -2.774 117.163 119.914 0.038 0.000 2.759 38 V HA -0.116 4.004 4.120 0.001 0.000 0.256 38 V C 2.110 178.222 176.094 0.030 0.000 1.080 38 V CA 1.523 63.849 62.300 0.043 0.000 1.101 38 V CB -0.873 30.970 31.823 0.034 0.000 0.698 38 V HN 0.243 nan 8.190 nan 0.000 0.477 39 L N 0.603 121.838 121.223 0.021 0.000 2.023 39 L HA -0.011 4.329 4.340 0.001 0.000 0.205 39 L C 2.728 179.610 176.870 0.019 0.000 1.073 39 L CA 2.185 57.034 54.840 0.016 0.000 0.745 39 L CB -1.427 40.638 42.059 0.010 0.000 0.900 39 L HN 0.474 nan 8.230 nan 0.000 0.435 40 E N -0.401 119.812 120.200 0.020 0.000 2.058 40 E HA -0.247 4.104 4.350 0.001 0.000 0.194 40 E C 2.330 178.948 176.600 0.029 0.000 0.997 40 E CA 1.328 57.740 56.400 0.021 0.000 0.801 40 E CB 0.108 29.819 29.700 0.019 0.000 0.746 40 E HN 0.357 nan 8.360 nan 0.000 0.450 41 R N -0.292 120.234 120.500 0.042 0.000 2.092 41 R HA -0.024 4.316 4.340 0.001 0.000 0.231 41 R C 2.217 178.547 176.300 0.050 0.000 1.119 41 R CA 1.048 57.183 56.100 0.058 0.000 0.970 41 R CB -0.139 30.217 30.300 0.093 0.000 0.864 41 R HN 0.092 nan 8.270 nan 0.000 0.440 42 A N 0.266 123.109 122.820 0.039 0.000 2.167 42 A HA 0.138 4.459 4.320 0.001 0.000 0.214 42 A C 1.417 179.013 177.584 0.020 0.000 1.151 42 A CA 0.753 52.806 52.037 0.027 0.000 0.735 42 A CB -0.398 18.614 19.000 0.020 0.000 0.802 42 A HN 0.439 nan 8.150 nan 0.000 0.467 43 G N -0.967 107.846 108.800 0.021 0.000 2.305 43 G HA2 -0.166 3.794 3.960 0.001 0.000 0.287 43 G HA3 -0.166 3.794 3.960 0.001 0.000 0.287 43 G C 0.001 174.909 174.900 0.013 0.000 1.036 43 G CA 0.439 45.549 45.100 0.016 0.000 0.887 43 G HN 0.849 nan 8.290 nan 0.000 0.505 44 V N 0.064 119.985 119.914 0.012 0.000 2.513 44 V HA 0.810 4.930 4.120 0.001 0.000 0.299 44 V C 0.759 176.858 176.094 0.009 0.000 1.035 44 V CA -0.460 61.846 62.300 0.010 0.000 0.889 44 V CB 1.696 33.524 31.823 0.009 0.000 0.988 44 V HN 1.021 nan 8.190 nan 0.000 0.440 45 A N 3.315 126.140 122.820 0.007 0.000 2.340 45 A HA 0.698 5.019 4.320 0.001 0.000 0.268 45 A C 1.398 178.985 177.584 0.006 0.000 1.100 45 A CA 0.289 52.330 52.037 0.006 0.000 0.803 45 A CB 0.826 19.830 19.000 0.006 0.000 1.043 45 A HN 1.310 nan 8.150 nan 0.000 0.488 46 A N 1.862 124.685 122.820 0.005 0.000 1.972 46 A HA 0.103 4.423 4.320 0.001 0.000 0.219 46 A C 2.063 179.650 177.584 0.005 0.000 1.169 46 A CA 1.942 53.982 52.037 0.005 0.000 0.635 46 A CB -1.034 17.968 19.000 0.004 0.000 0.810 46 A HN 1.477 nan 8.150 nan 0.000 0.446 47 G N -0.597 108.207 108.800 0.006 0.000 2.586 47 G HA2 -0.118 3.842 3.960 0.001 0.000 0.215 47 G HA3 -0.118 3.842 3.960 0.001 0.000 0.215 47 G C 1.155 176.059 174.900 0.007 0.000 1.128 47 G CA 0.800 45.904 45.100 0.007 0.000 0.774 47 G HN 0.699 nan 8.290 nan 0.000 0.543 48 E N -0.405 119.800 120.200 0.007 0.000 2.472 48 E HA 0.094 4.444 4.350 0.001 0.000 0.196 48 E C 0.045 176.650 176.600 0.008 0.000 1.033 48 E CA -0.230 56.175 56.400 0.008 0.000 0.886 48 E CB 0.807 30.512 29.700 0.007 0.000 0.944 48 E HN 0.197 nan 8.360 nan 0.000 0.492 49 V N 2.858 122.776 119.914 0.007 0.000 2.427 49 V HA -0.004 4.117 4.120 0.001 0.000 0.268 49 V C 0.866 176.967 176.094 0.011 0.000 1.046 49 V CA 0.122 62.425 62.300 0.006 0.000 0.970 49 V CB 0.771 32.594 31.823 0.000 0.000 1.001 49 V HN 0.166 nan 8.190 nan 0.000 0.476 50 N N 3.335 122.045 118.700 0.016 0.000 2.106 50 N HA -0.059 4.681 4.740 0.001 0.000 0.188 50 N C 0.565 176.098 175.510 0.037 0.000 1.029 50 N CA 1.044 54.110 53.050 0.027 0.000 0.848 50 N CB 0.294 38.800 38.487 0.032 0.000 1.007 50 N HN 0.821 nan 8.380 nan 0.000 0.423 51 E N -0.626 119.591 120.200 0.029 0.000 2.372 51 E HA 0.387 4.738 4.350 0.001 0.000 0.279 51 E C -1.935 174.644 176.600 -0.036 0.000 0.946 51 E CA -0.547 55.873 56.400 0.034 0.000 0.769 51 E CB 1.923 31.685 29.700 0.102 0.000 1.230 51 E HN -0.270 nan 8.360 nan 0.000 0.442 52 V N 4.828 124.694 119.914 -0.080 0.000 2.409 52 V HA 0.494 4.615 4.120 0.001 0.000 0.291 52 V C -0.435 175.454 176.094 -0.341 0.000 1.020 52 V CA -0.482 61.726 62.300 -0.154 0.000 0.848 52 V CB 1.272 33.038 31.823 -0.095 0.000 0.990 52 V HN 0.522 nan 8.190 nan 0.000 0.430 53 I N 6.489 126.801 120.570 -0.430 0.000 2.439 53 I HA 0.527 4.697 4.170 0.001 0.000 0.285 53 I C -0.918 174.921 176.117 -0.463 0.000 1.021 53 I CA -0.339 60.515 61.300 -0.744 0.000 1.091 53 I CB 1.655 39.092 38.000 -0.937 0.000 1.242 53 I HN 0.324 nan 8.210 nan 0.000 0.439 54 L N 5.191 126.182 121.223 -0.387 0.000 2.381 54 L HA 0.631 4.972 4.340 0.001 0.000 0.274 54 L C 0.543 177.310 176.870 -0.172 0.000 0.988 54 L CA -0.638 54.070 54.840 -0.220 0.000 0.824 54 L CB 2.132 44.107 42.059 -0.140 0.000 1.263 54 L HN 0.673 nan 8.230 nan 0.000 0.410 55 G N 1.880 110.602 108.800 -0.130 0.000 2.406 55 G HA2 0.434 4.395 3.960 0.001 0.000 0.251 55 G HA3 0.434 4.395 3.960 0.001 0.000 0.251 55 G C -0.883 173.983 174.900 -0.056 0.000 1.271 55 G CA 0.025 45.078 45.100 -0.079 0.000 0.859 55 G HN 0.626 nan 8.290 nan 0.000 0.540 56 Q N 1.271 121.050 119.800 -0.034 0.000 2.378 56 Q HA 0.315 4.655 4.340 0.001 0.000 0.262 56 Q C -0.943 175.046 176.000 -0.019 0.000 0.978 56 Q CA -0.733 55.053 55.803 -0.028 0.000 0.918 56 Q CB 1.959 30.685 28.738 -0.020 0.000 1.415 56 Q HN 0.301 nan 8.270 nan 0.000 0.409 57 V N 3.834 123.731 119.914 -0.029 0.000 3.523 57 V HA 0.217 4.337 4.120 0.001 0.000 0.255 57 V C 0.241 176.318 176.094 -0.027 0.000 1.226 57 V CA 0.440 62.722 62.300 -0.030 0.000 1.092 57 V CB 0.603 32.397 31.823 -0.049 0.000 0.817 57 V HN 0.680 nan 8.190 nan 0.000 0.458 58 L N 2.261 123.470 121.223 -0.024 0.000 2.502 58 L HA 0.358 4.698 4.340 0.001 0.000 0.249 58 L C -2.096 174.772 176.870 -0.003 0.000 1.446 58 L CA -0.645 54.185 54.840 -0.017 0.000 0.887 58 L CB 1.799 43.846 42.059 -0.021 0.000 1.126 58 L HN 0.111 nan 8.230 nan 0.000 0.509 59 P HA 0.120 nan 4.420 nan 0.000 0.267 59 P C 0.659 177.968 177.300 0.015 0.000 1.289 59 P CA 0.024 63.131 63.100 0.011 0.000 0.866 59 P CB 0.577 32.283 31.700 0.011 0.000 1.309 60 A N 0.921 123.749 122.820 0.013 0.000 2.584 60 A HA 0.355 4.675 4.320 0.001 0.000 0.239 60 A C 1.620 179.219 177.584 0.026 0.000 1.043 60 A CA 1.033 53.080 52.037 0.018 0.000 0.756 60 A CB -1.298 17.712 19.000 0.016 0.000 0.963 60 A HN 0.406 nan 8.150 nan 0.000 0.511 61 G N 1.487 110.303 108.800 0.027 0.000 2.184 61 G HA2 -0.306 3.654 3.960 0.001 0.000 0.264 61 G HA3 -0.306 3.654 3.960 0.001 0.000 0.264 61 G C 0.660 175.579 174.900 0.032 0.000 0.975 61 G CA 0.905 46.024 45.100 0.031 0.000 0.642 61 G HN 0.955 nan 8.290 nan 0.000 0.536 62 E N 0.150 120.368 120.200 0.030 0.000 2.489 62 E HA 0.424 4.774 4.350 0.001 0.000 0.193 62 E C 1.453 178.053 176.600 -0.000 0.000 1.057 62 E CA 0.992 57.414 56.400 0.037 0.000 0.866 62 E CB -0.086 29.650 29.700 0.060 0.000 0.916 62 E HN 1.671 nan 8.360 nan 0.000 0.500 63 G N 0.769 109.566 108.800 -0.005 0.000 2.631 63 G HA2 -0.259 3.701 3.960 0.001 0.000 0.504 63 G HA3 -0.259 3.701 3.960 0.001 0.000 0.504 63 G C -0.882 174.002 174.900 -0.027 0.000 1.306 63 G CA -0.593 44.495 45.100 -0.020 0.000 0.897 63 G HN 0.237 nan 8.290 nan 0.000 0.520 64 Q N 0.285 120.068 119.800 -0.028 0.000 2.320 64 Q HA 0.108 4.449 4.340 0.001 0.000 0.311 64 Q C 1.043 177.025 176.000 -0.031 0.000 1.083 64 Q CA 0.951 56.741 55.803 -0.022 0.000 1.001 64 Q CB 0.075 28.800 28.738 -0.021 0.000 1.074 64 Q HN 0.926 nan 8.270 nan 0.000 0.379 65 N N 3.931 122.626 118.700 -0.008 0.000 2.664 65 N HA -0.179 4.561 4.740 0.001 0.000 0.296 65 N C -2.315 173.179 175.510 -0.027 0.000 1.153 65 N CA 0.006 53.059 53.050 0.004 0.000 0.765 65 N CB 0.025 38.529 38.487 0.029 0.000 0.962 65 N HN 0.395 nan 8.380 nan 0.000 0.564 66 P HA -0.116 nan 4.420 nan 0.000 0.222 66 P C 0.980 178.267 177.300 -0.022 0.000 1.142 66 P CA 1.761 64.829 63.100 -0.054 0.000 0.788 66 P CB 0.051 31.753 31.700 0.005 0.000 0.767 67 A N -0.177 122.635 122.820 -0.014 0.000 1.929 67 A HA -0.170 4.150 4.320 0.001 0.000 0.216 67 A C 2.372 179.943 177.584 -0.021 0.000 1.176 67 A CA 1.567 53.588 52.037 -0.026 0.000 0.628 67 A CB -0.931 18.038 19.000 -0.052 0.000 0.816 67 A HN 0.028 nan 8.150 nan 0.000 0.444 68 R N 0.121 120.614 120.500 -0.012 0.000 2.115 68 R HA -0.076 4.264 4.340 0.001 0.000 0.230 68 R C 2.119 178.399 176.300 -0.034 0.000 1.111 68 R CA 1.806 57.900 56.100 -0.010 0.000 0.976 68 R CB -0.462 29.841 30.300 0.005 0.000 0.870 68 R HN 0.675 nan 8.270 nan 0.000 0.445 69 Q N -0.665 119.086 119.800 -0.083 0.000 2.119 69 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 69 Q C 2.077 178.082 176.000 0.007 0.000 0.972 69 Q CA 1.456 57.164 55.803 -0.158 0.000 0.847 69 Q CB -0.122 28.310 28.738 -0.509 0.000 0.903 69 Q HN 0.458 nan 8.270 nan 0.000 0.433 70 A N 1.156 124.020 122.820 0.073 0.000 1.930 70 A HA -0.044 4.277 4.320 0.001 0.000 0.217 70 A C 2.272 179.889 177.584 0.055 0.000 1.175 70 A CA 1.448 53.556 52.037 0.119 0.000 0.627 70 A CB -0.548 18.498 19.000 0.077 0.000 0.815 70 A HN 0.372 nan 8.150 nan 0.000 0.443 71 A N -0.670 122.162 122.820 0.020 0.000 1.872 71 A HA -0.044 4.276 4.320 0.001 0.000 0.214 71 A C 2.181 179.774 177.584 0.014 0.000 1.187 71 A CA 1.738 53.780 52.037 0.008 0.000 0.614 71 A CB -0.450 18.548 19.000 -0.004 0.000 0.826 71 A HN 0.415 nan 8.150 nan 0.000 0.442 72 M N -0.495 119.113 119.600 0.013 0.000 2.229 72 M HA -0.084 4.396 4.480 0.001 0.000 0.264 72 M C 2.085 178.399 176.300 0.023 0.000 1.063 72 M CA 1.779 57.087 55.300 0.013 0.000 1.114 72 M CB -0.925 31.677 32.600 0.004 0.000 1.387 72 M HN 0.549 nan 8.290 nan 0.000 0.420 73 K N 0.642 121.068 120.400 0.044 0.000 2.217 73 K HA 0.015 4.336 4.320 0.001 0.000 0.202 73 K C 1.691 178.311 176.600 0.034 0.000 1.051 73 K CA 1.091 57.411 56.287 0.055 0.000 0.952 73 K CB 0.056 32.623 32.500 0.111 0.000 0.736 73 K HN 0.213 nan 8.250 nan 0.000 0.453 74 A N 0.083 122.921 122.820 0.030 0.000 2.238 74 A HA 0.207 4.527 4.320 0.001 0.000 0.208 74 A C 1.394 178.984 177.584 0.010 0.000 1.177 74 A CA 0.737 52.784 52.037 0.017 0.000 0.804 74 A CB -0.461 18.549 19.000 0.016 0.000 0.823 74 A HN 0.539 nan 8.150 nan 0.000 0.482 75 G N -1.508 107.298 108.800 0.011 0.000 2.157 75 G HA2 -0.210 3.750 3.960 0.001 0.000 0.248 75 G HA3 -0.210 3.750 3.960 0.001 0.000 0.248 75 G C 0.212 175.116 174.900 0.007 0.000 0.979 75 G CA 0.065 45.170 45.100 0.007 0.000 0.650 75 G HN 0.797 nan 8.290 nan 0.000 0.529 76 V N 3.307 123.226 119.914 0.007 0.000 2.540 76 V HA 0.281 4.402 4.120 0.001 0.000 0.297 76 V C -0.540 175.559 176.094 0.008 0.000 1.024 76 V CA -0.434 61.870 62.300 0.006 0.000 1.105 76 V CB 0.673 32.498 31.823 0.004 0.000 0.938 76 V HN 0.339 nan 8.190 nan 0.000 0.482 77 P HA 0.050 nan 4.420 nan 0.000 0.272 77 P C 0.543 177.849 177.300 0.010 0.000 1.240 77 P CA -0.364 62.741 63.100 0.008 0.000 0.791 77 P CB 0.503 32.208 31.700 0.008 0.000 0.978 78 Q N 0.269 120.074 119.800 0.009 0.000 2.439 78 Q HA -0.174 4.166 4.340 0.001 0.000 0.211 78 Q C 0.584 176.592 176.000 0.013 0.000 0.978 78 Q CA 1.549 57.358 55.803 0.010 0.000 0.897 78 Q CB -0.303 28.440 28.738 0.007 0.000 0.956 78 Q HN 0.333 nan 8.270 nan 0.000 0.483 79 E N 1.279 121.487 120.200 0.013 0.000 2.299 79 E HA 0.167 4.517 4.350 0.001 0.000 0.193 79 E C 0.576 177.188 176.600 0.020 0.000 0.998 79 E CA 0.709 57.117 56.400 0.014 0.000 0.851 79 E CB 0.069 29.776 29.700 0.012 0.000 0.795 79 E HN 0.524 nan 8.360 nan 0.000 0.492 80 A N 0.618 123.451 122.820 0.022 0.000 2.292 80 A HA 0.445 4.765 4.320 0.001 0.000 0.265 80 A C 0.605 178.215 177.584 0.042 0.000 1.133 80 A CA 0.105 52.160 52.037 0.029 0.000 0.807 80 A CB 0.092 19.106 19.000 0.023 0.000 1.102 80 A HN 0.194 nan 8.150 nan 0.000 0.502 81 T N -2.795 111.797 114.554 0.063 0.000 2.930 81 T HA 0.802 5.152 4.350 0.001 0.000 0.290 81 T C -0.509 174.261 174.700 0.117 0.000 1.052 81 T CA -0.087 62.073 62.100 0.100 0.000 1.017 81 T CB 1.773 70.719 68.868 0.130 0.000 1.137 81 T HN 1.992 nan 8.240 nan 0.000 0.511 82 A N 1.517 124.434 122.820 0.162 0.000 2.547 82 A HA 0.755 5.076 4.320 0.001 0.000 0.297 82 A C -1.626 176.110 177.584 0.252 0.000 1.056 82 A CA -1.092 51.016 52.037 0.117 0.000 0.688 82 A CB 1.343 20.359 19.000 0.027 0.000 1.282 82 A HN 1.041 nan 8.150 nan 0.000 0.400 83 W N 1.160 122.450 121.300 -0.017 0.000 3.118 83 W HA 0.744 5.405 4.660 0.000 0.000 0.328 83 W C -0.257 176.251 176.519 -0.019 0.000 1.239 83 W CA -0.966 56.368 57.345 -0.019 0.000 1.176 83 W CB 1.011 30.459 29.460 -0.019 0.000 1.433 83 W HN 1.183 nan 8.180 nan 0.000 0.562 84 G N 1.418 110.326 108.800 0.180 0.000 2.434 84 G HA2 0.759 4.719 3.960 0.001 0.000 0.330 84 G HA3 0.759 4.719 3.960 0.001 0.000 0.330 84 G C -1.120 173.893 174.900 0.188 0.000 1.155 84 G CA -0.975 44.159 45.100 0.057 0.000 0.917 84 G HN 0.523 nan 8.290 nan 0.000 0.493 85 M N -0.230 119.415 119.600 0.076 0.000 2.593 85 M HA 0.634 5.114 4.480 0.001 0.000 0.290 85 M C -1.286 175.047 176.300 0.055 0.000 1.244 85 M CA -1.443 53.938 55.300 0.135 0.000 0.857 85 M CB 2.219 34.948 32.600 0.215 0.000 1.738 85 M HN 0.331 nan 8.290 nan 0.000 0.461 86 N N 0.932 119.670 118.700 0.064 0.000 2.549 86 N HA 0.352 5.093 4.740 0.001 0.000 0.281 86 N C -1.735 173.801 175.510 0.044 0.000 1.084 86 N CA -0.073 52.999 53.050 0.036 0.000 0.862 86 N CB 1.738 40.242 38.487 0.027 0.000 1.333 86 N HN 0.952 nan 8.380 nan 0.000 0.523 87 Q N 5.164 124.987 119.800 0.038 0.000 2.158 87 Q HA 0.375 4.715 4.340 0.001 0.000 0.306 87 Q C -0.334 175.691 176.000 0.042 0.000 0.878 87 Q CA -0.352 55.481 55.803 0.051 0.000 1.136 87 Q CB -0.014 28.763 28.738 0.064 0.000 1.253 87 Q HN 0.744 nan 8.270 nan 0.000 0.441 91 S N 1.127 116.837 115.700 0.018 0.000 2.378 91 S HA -0.182 4.288 4.470 0.001 0.000 0.229 91 S C 2.440 177.017 174.600 -0.037 0.000 1.052 91 S CA 2.208 60.402 58.200 -0.010 0.000 1.084 91 S CB -0.715 62.475 63.200 -0.016 0.000 0.950 91 S HN 0.801 nan 8.310 nan 0.000 0.440 92 G N 0.735 109.519 108.800 -0.027 0.000 2.408 92 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 92 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 92 G C 1.378 176.254 174.900 -0.042 0.000 1.150 92 G CA 0.807 45.884 45.100 -0.038 0.000 0.776 92 G HN 0.415 nan 8.290 nan 0.000 0.542 93 L N 0.032 121.244 121.223 -0.019 0.000 2.162 93 L HA 0.320 4.660 4.340 0.001 0.000 0.205 93 L C 2.673 179.500 176.870 -0.071 0.000 1.086 93 L CA 1.290 56.117 54.840 -0.022 0.000 0.778 93 L CB -0.310 41.763 42.059 0.023 0.000 0.928 93 L HN 0.145 nan 8.230 nan 0.000 0.446 94 R N 0.296 120.754 120.500 -0.071 0.000 2.073 94 R HA -0.070 4.270 4.340 0.001 0.000 0.234 94 R C 2.195 178.375 176.300 -0.201 0.000 1.134 94 R CA 1.689 57.702 56.100 -0.146 0.000 0.952 94 R CB -0.915 29.344 30.300 -0.069 0.000 0.850 94 R HN 0.420 nan 8.270 nan 0.000 0.433 95 A N -0.156 122.568 122.820 -0.160 0.000 1.948 95 A HA -0.159 4.161 4.320 0.001 0.000 0.220 95 A C 2.315 179.770 177.584 -0.214 0.000 1.177 95 A CA 1.944 53.854 52.037 -0.212 0.000 0.636 95 A CB -0.811 18.049 19.000 -0.232 0.000 0.815 95 A HN 0.213 nan 8.150 nan 0.000 0.449 96 V N -0.487 119.319 119.914 -0.179 0.000 2.343 96 V HA -0.247 3.873 4.120 0.001 0.000 0.247 96 V C 2.990 178.954 176.094 -0.217 0.000 1.051 96 V CA 1.999 64.204 62.300 -0.159 0.000 1.036 96 V CB -1.125 30.636 31.823 -0.104 0.000 0.654 96 V HN 0.638 nan 8.190 nan 0.000 0.451 97 A N -0.577 122.033 122.820 -0.351 0.000 1.968 97 A HA -0.037 4.283 4.320 0.001 0.000 0.217 97 A C 2.192 179.485 177.584 -0.485 0.000 1.169 97 A CA 1.190 52.865 52.037 -0.603 0.000 0.638 97 A CB -0.415 17.785 19.000 -1.334 0.000 0.812 97 A HN 0.486 nan 8.150 nan 0.000 0.446 98 L N -0.568 120.438 121.223 -0.362 0.000 2.042 98 L HA -0.164 4.176 4.340 0.001 0.000 0.210 98 L C 2.816 179.651 176.870 -0.057 0.000 1.076 98 L CA 1.227 55.980 54.840 -0.145 0.000 0.749 98 L CB -0.738 41.299 42.059 -0.037 0.000 0.893 98 L HN 0.491 nan 8.230 nan 0.000 0.432 99 G N -0.597 108.138 108.800 -0.107 0.000 2.418 99 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 99 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 99 G C 1.594 176.468 174.900 -0.044 0.000 1.158 99 G CA 0.635 45.695 45.100 -0.067 0.000 0.771 99 G HN 0.202 nan 8.290 nan 0.000 0.545 100 M N 0.397 119.951 119.600 -0.076 0.000 2.213 100 M HA -0.060 4.420 4.480 0.001 0.000 0.263 100 M C 2.361 178.655 176.300 -0.009 0.000 1.062 100 M CA 1.509 56.783 55.300 -0.043 0.000 1.105 100 M CB -0.565 31.998 32.600 -0.061 0.000 1.385 100 M HN 0.332 nan 8.290 nan 0.000 0.417 101 Q N -0.272 119.518 119.800 -0.017 0.000 2.083 101 Q HA -0.175 4.165 4.340 0.001 0.000 0.198 101 Q C 2.036 178.061 176.000 0.041 0.000 0.969 101 Q CA 1.393 57.215 55.803 0.030 0.000 0.838 101 Q CB -0.080 28.681 28.738 0.037 0.000 0.900 101 Q HN 0.559 nan 8.270 nan 0.000 0.436 102 Q N 0.410 120.238 119.800 0.046 0.000 2.096 102 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 102 Q C 2.041 178.065 176.000 0.040 0.000 0.982 102 Q CA 1.342 57.179 55.803 0.057 0.000 0.850 102 Q CB -0.328 28.460 28.738 0.083 0.000 0.901 102 Q HN 0.459 nan 8.270 nan 0.000 0.422 103 I N 0.694 121.281 120.570 0.029 0.000 2.353 103 I HA -0.178 3.993 4.170 0.001 0.000 0.248 103 I C 2.335 178.468 176.117 0.026 0.000 1.119 103 I CA 0.948 62.262 61.300 0.024 0.000 1.417 103 I CB -0.375 37.634 38.000 0.016 0.000 1.078 103 I HN 0.070 nan 8.210 nan 0.000 0.421 104 A N 0.260 123.098 122.820 0.031 0.000 1.933 104 A HA -0.169 4.151 4.320 0.001 0.000 0.218 104 A C 2.051 179.655 177.584 0.034 0.000 1.175 104 A CA 2.011 54.069 52.037 0.035 0.000 0.628 104 A CB -1.091 17.937 19.000 0.048 0.000 0.814 104 A HN 0.482 nan 8.150 nan 0.000 0.444 105 T N -3.656 110.919 114.554 0.035 0.000 3.332 105 T HA 0.434 4.784 4.350 0.001 0.000 0.246 105 T C 1.173 175.888 174.700 0.025 0.000 0.943 105 T CA 0.706 62.824 62.100 0.031 0.000 0.922 105 T CB -0.464 68.424 68.868 0.033 0.000 1.086 105 T HN 1.518 nan 8.240 nan 0.000 0.590 106 G N 1.775 110.589 108.800 0.024 0.000 2.219 106 G HA2 -0.314 3.646 3.960 0.001 0.000 0.271 106 G HA3 -0.314 3.646 3.960 0.001 0.000 0.271 106 G C 0.695 175.607 174.900 0.021 0.000 0.991 106 G CA 0.635 45.747 45.100 0.020 0.000 0.685 106 G HN 0.588 nan 8.290 nan 0.000 0.531 107 D N 0.045 120.460 120.400 0.025 0.000 2.305 107 D HA 0.387 5.027 4.640 0.001 0.000 0.206 107 D C 1.403 177.722 176.300 0.032 0.000 0.974 107 D CA 1.389 55.405 54.000 0.027 0.000 0.871 107 D CB 0.311 41.130 40.800 0.030 0.000 0.947 107 D HN 0.814 nan 8.370 nan 0.000 0.516 108 A N -0.260 122.580 122.820 0.032 0.000 2.556 108 A HA 0.488 4.808 4.320 0.001 0.000 0.294 108 A C 0.677 178.275 177.584 0.023 0.000 1.091 108 A CA -0.325 51.731 52.037 0.031 0.000 0.704 108 A CB 1.491 20.515 19.000 0.039 0.000 1.300 108 A HN -0.043 nan 8.150 nan 0.000 0.406 109 S N 0.020 115.731 115.700 0.019 0.000 2.475 109 S HA 0.396 4.866 4.470 0.001 0.000 0.224 109 S C 0.330 174.937 174.600 0.011 0.000 1.042 109 S CA 0.445 58.654 58.200 0.014 0.000 0.935 109 S CB -0.098 63.109 63.200 0.013 0.000 0.801 109 S HN 0.557 nan 8.310 nan 0.000 0.509 110 I N 2.401 122.977 120.570 0.010 0.000 2.512 110 I HA 0.443 4.614 4.170 0.001 0.000 0.287 110 I C -1.445 174.673 176.117 0.000 0.000 1.069 110 I CA -0.618 60.685 61.300 0.004 0.000 1.056 110 I CB 2.061 40.063 38.000 0.005 0.000 1.229 110 I HN 0.122 nan 8.210 nan 0.000 0.429 111 I N 6.439 127.003 120.570 -0.010 0.000 2.608 111 I HA 0.475 4.645 4.170 0.001 0.000 0.295 111 I C -0.304 175.789 176.117 -0.041 0.000 1.049 111 I CA -0.895 60.389 61.300 -0.027 0.000 1.063 111 I CB 2.378 40.357 38.000 -0.035 0.000 1.248 111 I HN 0.107 nan 8.210 nan 0.000 0.424 112 V N 4.314 124.193 119.914 -0.058 0.000 2.435 112 V HA 0.830 4.950 4.120 0.001 0.000 0.290 112 V C 0.125 176.153 176.094 -0.110 0.000 1.030 112 V CA -0.430 61.831 62.300 -0.065 0.000 0.881 112 V CB 1.572 33.366 31.823 -0.048 0.000 0.983 112 V HN 0.917 nan 8.190 nan 0.000 0.445 113 A N 3.237 125.993 122.820 -0.107 0.000 2.486 113 A HA 1.027 5.347 4.320 0.001 0.000 0.300 113 A C 0.040 177.556 177.584 -0.114 0.000 1.048 113 A CA 0.174 52.122 52.037 -0.149 0.000 0.696 113 A CB 2.089 20.991 19.000 -0.163 0.000 1.278 113 A HN 1.430 nan 8.150 nan 0.000 0.405 114 G N -0.276 108.446 108.800 -0.130 0.000 2.593 114 G HA2 0.693 4.653 3.960 0.001 0.000 0.103 114 G HA3 0.693 4.653 3.960 0.001 0.000 0.103 114 G C -0.091 174.750 174.900 -0.099 0.000 1.103 114 G CA 0.516 45.561 45.100 -0.092 0.000 1.109 114 G HN 2.106 nan 8.290 nan 0.000 0.516 115 G N -0.728 108.029 108.800 -0.073 0.000 2.649 115 G HA2 0.765 4.725 3.960 0.001 0.000 0.290 115 G HA3 0.765 4.725 3.960 0.001 0.000 0.290 115 G C -0.776 174.088 174.900 -0.061 0.000 1.426 115 G CA 0.093 45.150 45.100 -0.071 0.000 0.794 115 G HN 1.528 nan 8.290 nan 0.000 0.483 116 M N -0.992 118.572 119.600 -0.060 0.000 2.569 116 M HA 0.944 5.424 4.480 0.001 0.000 0.279 116 M C -1.681 174.585 176.300 -0.058 0.000 1.253 116 M CA -0.955 54.306 55.300 -0.065 0.000 0.867 116 M CB 2.757 35.316 32.600 -0.068 0.000 1.727 116 M HN 0.507 nan 8.290 nan 0.000 0.467 117 E N 0.501 120.663 120.200 -0.064 0.000 2.451 117 E HA 0.418 4.768 4.350 0.001 0.000 0.295 117 E C -2.028 174.547 176.600 -0.042 0.000 0.966 117 E CA -0.132 56.238 56.400 -0.050 0.000 0.808 117 E CB 2.342 32.008 29.700 -0.056 0.000 1.242 117 E HN 0.747 nan 8.360 nan 0.000 0.412 118 S N 5.154 120.840 115.700 -0.023 0.000 2.532 118 S HA 0.304 4.774 4.470 0.001 0.000 0.256 118 S C 0.647 175.274 174.600 0.044 0.000 1.298 118 S CA -0.408 57.795 58.200 0.006 0.000 1.166 118 S CB 0.156 63.348 63.200 -0.014 0.000 1.022 118 S HN 0.682 nan 8.310 nan 0.000 0.480 119 M N 2.219 121.867 119.600 0.079 0.000 2.254 119 M HA -0.030 4.450 4.480 0.001 0.000 0.265 119 M C 2.193 178.678 176.300 0.308 0.000 1.066 119 M CA 0.973 56.357 55.300 0.141 0.000 1.123 119 M CB -0.447 32.202 32.600 0.080 0.000 1.388 119 M HN 0.583 nan 8.290 nan 0.000 0.425 120 S N 0.818 116.668 115.700 0.251 0.000 2.370 120 S HA -0.074 4.396 4.470 0.001 0.000 0.226 120 S C 1.783 176.401 174.600 0.030 0.000 1.033 120 S CA 1.274 59.500 58.200 0.044 0.000 1.011 120 S CB -0.221 62.942 63.200 -0.062 0.000 0.852 120 S HN 0.505 nan 8.310 nan 0.000 0.457 121 M N 0.901 120.529 119.600 0.046 0.000 2.495 121 M HA 0.253 4.734 4.480 0.001 0.000 0.237 121 M C 0.631 176.961 176.300 0.050 0.000 1.131 121 M CA -0.133 55.188 55.300 0.035 0.000 1.032 121 M CB -0.482 32.131 32.600 0.022 0.000 1.513 121 M HN 0.168 nan 8.290 nan 0.000 0.488 122 A N 3.515 126.372 122.820 0.062 0.000 2.522 122 A HA 0.288 4.609 4.320 0.001 0.000 0.256 122 A C -1.951 175.662 177.584 0.048 0.000 1.086 122 A CA -0.879 51.184 52.037 0.043 0.000 0.763 122 A CB -0.711 18.308 19.000 0.032 0.000 1.024 122 A HN 0.153 nan 8.150 nan 0.000 0.502 123 P HA 0.269 nan 4.420 nan 0.000 0.277 123 P C -0.630 176.694 177.300 0.040 0.000 1.276 123 P CA -0.096 63.057 63.100 0.089 0.000 0.788 123 P CB 0.446 32.195 31.700 0.081 0.000 1.114 124 H N -1.684 117.415 119.070 0.048 0.000 2.479 124 H HA 0.501 5.058 4.556 0.001 0.000 0.335 124 H C 0.066 175.430 175.328 0.060 0.000 1.142 124 H CA -0.129 55.951 56.048 0.053 0.000 1.234 124 H CB 0.666 30.457 29.762 0.049 0.000 1.503 124 H HN 0.616 nan 8.280 nan 0.000 0.510 125 C N 0.849 120.248 119.300 0.165 0.000 3.080 125 C HA 1.002 5.462 4.460 0.001 0.000 0.307 125 C C -0.724 174.364 174.990 0.164 0.000 1.311 125 C CA -0.755 58.345 59.018 0.137 0.000 1.533 125 C CB 0.786 28.578 27.740 0.086 0.000 1.970 125 C HN 0.997 nan 8.230 nan 0.000 0.467 126 A N 0.385 123.305 122.820 0.167 0.000 2.547 126 A HA 0.640 4.960 4.320 0.001 0.000 0.297 126 A C -1.078 176.587 177.584 0.135 0.000 1.056 126 A CA -0.260 51.888 52.037 0.185 0.000 0.688 126 A CB 0.685 19.872 19.000 0.312 0.000 1.282 126 A HN 1.226 nan 8.150 nan 0.000 0.400 127 H N 2.756 121.828 119.070 0.004 0.000 3.017 127 H HA 0.381 4.938 4.556 0.001 0.000 0.276 127 H C -0.520 174.744 175.328 -0.108 0.000 1.062 127 H CA 0.371 56.396 56.048 -0.038 0.000 1.486 127 H CB 0.491 30.234 29.762 -0.032 0.000 1.507 127 H HN 0.537 nan 8.280 nan 0.000 0.508 128 L N 5.477 126.469 121.223 -0.385 0.000 3.229 128 L HA 0.186 4.526 4.340 0.001 0.000 0.286 128 L C 2.132 178.760 176.870 -0.404 0.000 1.239 128 L CA -0.157 54.439 54.840 -0.406 0.000 1.035 128 L CB 0.249 42.147 42.059 -0.268 0.000 1.408 128 L HN 0.582 nan 8.230 nan 0.000 0.593 129 R N 0.514 120.674 120.500 -0.566 0.000 2.073 129 R HA -0.070 4.270 4.340 0.001 0.000 0.234 129 R C 2.205 178.368 176.300 -0.230 0.000 1.134 129 R CA 1.604 57.509 56.100 -0.325 0.000 0.952 129 R CB -0.472 29.679 30.300 -0.249 0.000 0.850 129 R HN 0.382 nan 8.270 nan 0.000 0.433 130 G N 0.245 108.897 108.800 -0.247 0.000 2.471 130 G HA2 0.124 4.084 3.960 0.001 0.000 0.219 130 G HA3 0.124 4.084 3.960 0.001 0.000 0.219 130 G C 0.547 175.369 174.900 -0.131 0.000 1.125 130 G CA 0.655 45.670 45.100 -0.141 0.000 0.775 130 G HN 0.660 nan 8.290 nan 0.000 0.548 131 G N -2.127 106.564 108.800 -0.181 0.000 2.662 131 G HA2 0.109 4.069 3.960 0.001 0.000 0.686 131 G HA3 0.109 4.069 3.960 0.001 0.000 0.686 131 G C -0.815 173.985 174.900 -0.166 0.000 1.271 131 G CA -0.457 44.548 45.100 -0.159 0.000 0.816 131 G HN 0.865 nan 8.290 nan 0.000 0.608 132 V N 1.611 121.433 119.914 -0.153 0.000 2.266 132 V HA 0.308 4.429 4.120 0.001 0.000 0.271 132 V C 1.323 177.399 176.094 -0.030 0.000 1.032 132 V CA -0.121 62.111 62.300 -0.113 0.000 0.806 132 V CB 0.854 32.578 31.823 -0.164 0.000 1.052 132 V HN 0.860 nan 8.190 nan 0.000 0.449 133 K N 2.769 123.155 120.400 -0.023 0.000 2.097 133 K HA 0.068 4.389 4.320 0.001 0.000 0.206 133 K C 0.617 177.225 176.600 0.014 0.000 1.049 133 K CA 1.472 57.756 56.287 -0.005 0.000 0.933 133 K CB 0.217 32.713 32.500 -0.007 0.000 0.717 133 K HN 0.601 nan 8.250 nan 0.000 0.442 134 M N -1.284 118.331 119.600 0.025 0.000 2.534 134 M HA 0.373 4.854 4.480 0.001 0.000 0.280 134 M C -1.760 174.574 176.300 0.057 0.000 1.217 134 M CA -0.111 55.212 55.300 0.038 0.000 0.893 134 M CB 2.542 35.158 32.600 0.026 0.000 1.730 134 M HN 0.258 nan 8.290 nan 0.000 0.483 135 G N 2.503 111.341 108.800 0.064 0.000 2.788 135 G HA2 -0.055 3.905 3.960 0.001 0.000 0.686 135 G HA3 -0.055 3.905 3.960 0.001 0.000 0.686 135 G C -1.483 173.489 174.900 0.120 0.000 1.147 135 G CA -0.625 44.522 45.100 0.078 0.000 0.755 135 G HN 0.850 nan 8.290 nan 0.000 0.634 136 D N -0.015 120.431 120.400 0.077 0.000 2.515 136 D HA 0.433 5.073 4.640 0.001 0.000 0.230 136 D C 0.697 177.095 176.300 0.163 0.000 1.181 136 D CA 1.657 55.688 54.000 0.052 0.000 0.875 136 D CB 0.224 41.021 40.800 -0.005 0.000 1.213 136 D HN 0.909 nan 8.370 nan 0.000 0.478 137 F N -2.476 117.484 119.950 0.017 0.000 2.643 137 F HA 0.548 5.074 4.527 -0.000 0.000 0.314 137 F C -0.637 175.181 175.800 0.030 0.000 1.096 137 F CA -1.372 56.642 58.000 0.023 0.000 0.953 137 F CB 1.401 40.414 39.000 0.021 0.000 1.345 137 F HN -0.109 nan 8.300 nan 0.000 0.468 138 K N 2.375 122.913 120.400 0.229 0.000 2.172 138 K HA 0.460 4.780 4.320 0.001 0.000 0.276 138 K C -0.871 175.840 176.600 0.186 0.000 1.013 138 K CA -0.859 55.497 56.287 0.115 0.000 0.913 138 K CB 1.344 33.916 32.500 0.120 0.000 1.055 138 K HN 0.543 nan 8.250 nan 0.000 0.461 139 M N 4.371 124.027 119.600 0.093 0.000 2.088 139 M HA 0.321 4.801 4.480 0.001 0.000 0.346 139 M C -0.462 175.968 176.300 0.216 0.000 1.111 139 M CA -0.619 54.778 55.300 0.162 0.000 1.017 139 M CB 0.686 33.336 32.600 0.084 0.000 1.568 139 M HN 0.378 nan 8.290 nan 0.000 0.445 140 I N 2.740 123.420 120.570 0.184 0.000 2.331 140 I HA 0.138 4.308 4.170 0.001 0.000 0.292 140 I C 0.397 176.506 176.117 -0.013 0.000 0.998 140 I CA -0.447 60.917 61.300 0.106 0.000 1.267 140 I CB 1.131 39.172 38.000 0.068 0.000 1.386 140 I HN 0.498 nan 8.210 nan 0.000 0.476 141 D N 5.269 125.578 120.400 -0.152 0.000 2.359 141 D HA -0.007 4.634 4.640 0.001 0.000 0.250 141 D C 1.499 177.659 176.300 -0.234 0.000 1.264 141 D CA 0.027 53.716 54.000 -0.518 0.000 0.911 141 D CB 1.030 41.631 40.800 -0.331 0.000 1.056 141 D HN 0.706 nan 8.370 nan 0.000 0.499 142 T N 1.382 115.816 114.554 -0.200 0.000 2.881 142 T HA -0.237 4.113 4.350 0.001 0.000 0.270 142 T C 1.999 176.647 174.700 -0.086 0.000 1.068 142 T CA 0.892 62.932 62.100 -0.100 0.000 1.131 142 T CB -0.202 68.630 68.868 -0.060 0.000 0.871 142 T HN 0.488 nan 8.240 nan 0.000 0.479 143 M N 0.611 120.156 119.600 -0.092 0.000 2.065 143 M HA -0.020 4.460 4.480 0.001 0.000 0.259 143 M C 2.112 178.367 176.300 -0.076 0.000 1.069 143 M CA 1.936 57.198 55.300 -0.063 0.000 1.110 143 M CB -0.275 32.310 32.600 -0.024 0.000 1.328 143 M HN 0.302 nan 8.290 nan 0.000 0.405 144 I N -0.187 120.344 120.570 -0.066 0.000 2.193 144 I HA -0.255 3.916 4.170 0.001 0.000 0.240 144 I C 2.468 178.544 176.117 -0.068 0.000 1.084 144 I CA 1.116 62.386 61.300 -0.050 0.000 1.365 144 I CB -0.656 37.352 38.000 0.012 0.000 1.064 144 I HN 0.283 nan 8.210 nan 0.000 0.410 145 K N 1.517 121.882 120.400 -0.058 0.000 2.020 145 K HA -0.217 4.103 4.320 0.001 0.000 0.212 145 K C 1.475 178.029 176.600 -0.077 0.000 1.050 145 K CA 2.048 58.300 56.287 -0.058 0.000 0.929 145 K CB -0.305 32.167 32.500 -0.047 0.000 0.714 145 K HN 0.245 nan 8.250 nan 0.000 0.443 146 D N -1.857 118.498 120.400 -0.074 0.000 2.346 146 D HA 0.108 4.748 4.640 0.001 0.000 0.206 146 D C 1.461 177.714 176.300 -0.078 0.000 1.001 146 D CA 0.990 54.946 54.000 -0.073 0.000 0.871 146 D CB 0.579 41.345 40.800 -0.057 0.000 0.943 146 D HN 0.448 nan 8.370 nan 0.000 0.518 147 G N -0.129 108.617 108.800 -0.089 0.000 2.727 147 G HA2 0.113 4.074 3.960 0.001 0.000 0.203 147 G HA3 0.113 4.074 3.960 0.001 0.000 0.203 147 G C 1.296 176.124 174.900 -0.120 0.000 1.117 147 G CA -0.073 44.968 45.100 -0.099 0.000 0.817 147 G HN 0.168 nan 8.290 nan 0.000 0.553 148 L N 0.865 121.993 121.223 -0.159 0.000 2.966 148 L HA 0.309 4.650 4.340 0.001 0.000 0.262 148 L C -0.061 176.602 176.870 -0.345 0.000 1.165 148 L CA 0.175 54.849 54.840 -0.277 0.000 0.978 148 L CB 1.281 43.114 42.059 -0.377 0.000 1.337 148 L HN -0.046 nan 8.230 nan 0.000 0.563 149 T N -0.284 114.158 114.554 -0.187 0.000 2.786 149 T HA 0.172 4.523 4.350 0.001 0.000 0.283 149 T C -0.664 173.976 174.700 -0.099 0.000 0.992 149 T CA -0.431 61.596 62.100 -0.121 0.000 0.954 149 T CB 2.054 70.873 68.868 -0.080 0.000 0.934 149 T HN -0.042 nan 8.240 nan 0.000 0.440 150 D N 2.187 122.553 120.400 -0.057 0.000 2.417 150 D HA 0.341 4.981 4.640 0.001 0.000 0.250 150 D C 1.149 177.325 176.300 -0.207 0.000 1.166 150 D CA -0.197 53.760 54.000 -0.071 0.000 0.881 150 D CB 0.786 41.603 40.800 0.028 0.000 1.164 150 D HN 0.535 nan 8.370 nan 0.000 0.467 151 A N 3.321 125.885 122.820 -0.427 0.000 2.066 151 A HA -0.052 4.269 4.320 0.001 0.000 0.218 151 A C 1.400 178.597 177.584 -0.645 0.000 1.157 151 A CA 0.775 52.452 52.037 -0.601 0.000 0.670 151 A CB -0.468 18.065 19.000 -0.777 0.000 0.804 151 A HN 0.644 nan 8.150 nan 0.000 0.453 152 F N -2.980 116.921 119.950 -0.082 0.000 2.374 152 F HA 0.157 4.684 4.527 0.001 0.000 0.291 152 F C 1.771 177.300 175.800 -0.453 0.000 1.084 152 F CA 0.611 58.481 58.000 -0.216 0.000 1.413 152 F CB -0.407 38.506 39.000 -0.145 0.000 1.099 152 F HN 0.215 nan 8.300 nan 0.000 0.534 153 Y N -0.670 119.523 120.300 -0.179 0.000 2.498 153 Y HA 0.403 4.953 4.550 0.001 0.000 0.259 153 Y C 1.998 177.564 175.900 -0.556 0.000 1.086 153 Y CA 0.203 58.028 58.100 -0.459 0.000 1.287 153 Y CB 0.220 38.176 38.460 -0.839 0.000 1.146 153 Y HN 0.096 nan 8.280 nan 0.000 0.523 154 G N -0.062 108.560 108.800 -0.297 0.000 2.159 154 G HA2 -0.307 3.653 3.960 0.001 0.000 0.256 154 G HA3 -0.307 3.653 3.960 0.001 0.000 0.256 154 G C -0.219 174.658 174.900 -0.038 0.000 0.977 154 G CA 0.421 45.429 45.100 -0.153 0.000 0.652 154 G HN 0.380 nan 8.290 nan 0.000 0.531 155 Y N -1.086 119.269 120.300 0.092 0.000 2.650 155 Y HA 0.834 5.385 4.550 0.001 0.000 0.331 155 Y C 0.509 176.445 175.900 0.060 0.000 1.082 155 Y CA -3.056 55.099 58.100 0.091 0.000 1.171 155 Y CB 0.230 38.745 38.460 0.092 0.000 1.326 155 Y HN 0.228 nan 8.280 nan 0.000 0.513 156 H N 1.448 120.674 119.070 0.260 0.000 2.745 156 H HA 0.076 4.633 4.556 0.001 0.000 0.373 156 H C 1.079 176.373 175.328 -0.057 0.000 1.226 156 H CA 0.327 56.412 56.048 0.062 0.000 1.435 156 H CB 1.075 30.835 29.762 -0.003 0.000 1.461 156 H HN 0.754 nan 8.280 nan 0.000 0.616 157 M N 2.300 121.887 119.600 -0.022 0.000 2.149 157 M HA -0.104 4.376 4.480 0.001 0.000 0.261 157 M C 2.356 178.374 176.300 -0.469 0.000 1.064 157 M CA 1.525 56.820 55.300 -0.008 0.000 1.102 157 M CB -1.528 31.242 32.600 0.284 0.000 1.369 157 M HN 0.786 nan 8.290 nan 0.000 0.408 158 G N -0.883 107.489 108.800 -0.714 0.000 2.470 158 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 158 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 158 G C 1.556 175.746 174.900 -1.183 0.000 1.121 158 G CA 1.359 45.484 45.100 -1.625 0.000 0.766 158 G HN 0.411 nan 8.290 nan 0.000 0.553 159 T N 1.005 115.052 114.554 -0.845 0.000 2.777 159 T HA -0.151 4.199 4.350 0.001 0.000 0.266 159 T C 2.862 177.226 174.700 -0.561 0.000 1.040 159 T CA 2.106 63.825 62.100 -0.634 0.000 1.141 159 T CB -0.568 67.811 68.868 -0.814 0.000 0.868 159 T HN 0.586 nan 8.240 nan 0.000 0.444 160 T N 1.166 115.471 114.554 -0.415 0.000 2.759 160 T HA -0.071 4.279 4.350 0.001 0.000 0.269 160 T C 2.179 176.677 174.700 -0.337 0.000 1.042 160 T CA 1.326 63.267 62.100 -0.265 0.000 1.140 160 T CB -0.553 68.255 68.868 -0.099 0.000 0.864 160 T HN 0.318 nan 8.240 nan 0.000 0.455 161 A N 1.543 124.016 122.820 -0.578 0.000 1.969 161 A HA -0.048 4.272 4.320 0.001 0.000 0.218 161 A C 2.469 179.871 177.584 -0.304 0.000 1.169 161 A CA 1.367 53.080 52.037 -0.540 0.000 0.635 161 A CB -0.508 17.876 19.000 -1.027 0.000 0.810 161 A HN 0.510 nan 8.150 nan 0.000 0.445 162 E N 0.582 120.600 120.200 -0.304 0.000 2.051 162 E HA -0.167 4.183 4.350 0.001 0.000 0.192 162 E C 1.705 178.223 176.600 -0.137 0.000 0.991 162 E CA 1.144 57.437 56.400 -0.178 0.000 0.799 162 E CB -0.410 29.185 29.700 -0.175 0.000 0.748 162 E HN 0.585 nan 8.360 nan 0.000 0.449 163 N N 0.623 119.221 118.700 -0.171 0.000 2.104 163 N HA -0.130 4.610 4.740 0.001 0.000 0.190 163 N C 2.068 177.556 175.510 -0.037 0.000 1.024 163 N CA 0.889 53.873 53.050 -0.110 0.000 0.853 163 N CB -0.495 37.914 38.487 -0.129 0.000 1.008 163 N HN 0.013 nan 8.380 nan 0.000 0.424 164 V N 1.617 121.513 119.914 -0.029 0.000 2.307 164 V HA -0.159 3.961 4.120 0.001 0.000 0.245 164 V C 2.454 178.631 176.094 0.138 0.000 1.045 164 V CA 1.711 64.058 62.300 0.079 0.000 1.024 164 V CB -0.981 30.849 31.823 0.011 0.000 0.651 164 V HN 0.294 nan 8.190 nan 0.000 0.449 165 A N -0.364 122.477 122.820 0.035 0.000 1.940 165 A HA -0.259 4.061 4.320 0.001 0.000 0.219 165 A C 2.295 179.923 177.584 0.073 0.000 1.176 165 A CA 2.057 54.125 52.037 0.050 0.000 0.631 165 A CB -0.421 18.578 19.000 -0.002 0.000 0.814 165 A HN 0.555 nan 8.150 nan 0.000 0.446 166 K N -0.705 119.715 120.400 0.033 0.000 2.025 166 K HA -0.157 4.163 4.320 0.001 0.000 0.207 166 K C 2.377 178.985 176.600 0.013 0.000 1.049 166 K CA 1.617 57.913 56.287 0.014 0.000 0.933 166 K CB -0.234 32.256 32.500 -0.016 0.000 0.714 166 K HN 0.615 nan 8.250 nan 0.000 0.438 167 Q N -0.551 119.260 119.800 0.018 0.000 2.061 167 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 167 Q C 1.575 177.483 176.000 -0.155 0.000 0.984 167 Q CA 1.630 57.387 55.803 -0.077 0.000 0.846 167 Q CB -0.111 28.578 28.738 -0.082 0.000 0.902 167 Q HN 0.425 nan 8.270 nan 0.000 0.421 168 W N 0.593 121.868 121.300 -0.041 0.000 3.256 168 W HA 0.081 4.741 4.660 0.001 0.000 0.269 168 W C 0.012 176.514 176.519 -0.029 0.000 1.310 168 W CA 0.117 57.441 57.345 -0.036 0.000 1.673 168 W CB 0.345 29.780 29.460 -0.041 0.000 1.115 168 W HN 0.160 nan 8.180 nan 0.000 0.686 169 Q N -0.031 119.843 119.800 0.123 0.000 2.468 169 Q HA -0.221 4.120 4.340 0.001 0.000 0.289 169 Q C -0.518 175.536 176.000 0.091 0.000 1.299 169 Q CA 0.334 56.181 55.803 0.073 0.000 0.838 169 Q CB -2.339 26.421 28.738 0.038 0.000 1.195 169 Q HN 0.316 nan 8.270 nan 0.000 0.456 170 L N 1.619 122.904 121.223 0.102 0.000 2.302 170 L HA 0.227 4.567 4.340 0.001 0.000 0.285 170 L C 1.032 177.930 176.870 0.047 0.000 1.090 170 L CA -0.401 54.483 54.840 0.074 0.000 0.866 170 L CB 0.521 42.612 42.059 0.054 0.000 1.244 170 L HN 0.236 nan 8.230 nan 0.000 0.435 171 S N 1.304 117.031 115.700 0.045 0.000 2.563 171 S HA -0.055 4.415 4.470 0.001 0.000 0.269 171 S C 1.217 175.839 174.600 0.037 0.000 1.364 171 S CA -0.396 57.826 58.200 0.037 0.000 1.010 171 S CB 0.980 64.202 63.200 0.036 0.000 0.877 171 S HN 0.693 nan 8.310 nan 0.000 0.549 172 R N 1.205 121.726 120.500 0.034 0.000 2.091 172 R HA -0.129 4.211 4.340 0.001 0.000 0.238 172 R C 1.452 177.779 176.300 0.044 0.000 1.136 172 R CA 2.351 58.473 56.100 0.037 0.000 0.959 172 R CB -1.150 29.169 30.300 0.031 0.000 0.856 172 R HN 0.822 nan 8.270 nan 0.000 0.437 173 D N 0.137 120.562 120.400 0.041 0.000 2.097 173 D HA -0.190 4.450 4.640 0.001 0.000 0.195 173 D C 1.656 177.991 176.300 0.059 0.000 0.989 173 D CA 1.485 55.512 54.000 0.045 0.000 0.827 173 D CB -0.263 40.559 40.800 0.038 0.000 0.966 173 D HN 0.509 nan 8.370 nan 0.000 0.456 174 E N 0.834 121.070 120.200 0.060 0.000 2.070 174 E HA -0.234 4.117 4.350 0.001 0.000 0.197 174 E C 2.090 178.749 176.600 0.098 0.000 1.004 174 E CA 1.198 57.642 56.400 0.074 0.000 0.805 174 E CB 0.102 29.838 29.700 0.060 0.000 0.744 174 E HN 0.292 nan 8.360 nan 0.000 0.451 175 Q N -0.092 119.753 119.800 0.075 0.000 2.084 175 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 175 Q C 1.750 177.836 176.000 0.145 0.000 0.978 175 Q CA 1.524 57.379 55.803 0.087 0.000 0.844 175 Q CB 0.033 28.806 28.738 0.058 0.000 0.898 175 Q HN 0.301 nan 8.270 nan 0.000 0.426 176 D N 0.143 120.609 120.400 0.108 0.000 2.224 176 D HA -0.059 4.581 4.640 0.001 0.000 0.205 176 D C 1.596 177.955 176.300 0.098 0.000 0.965 176 D CA 1.046 55.104 54.000 0.097 0.000 0.852 176 D CB -0.068 40.770 40.800 0.063 0.000 0.947 176 D HN 0.256 nan 8.370 nan 0.000 0.494 177 A N -0.075 122.810 122.820 0.107 0.000 1.929 177 A HA -0.097 4.223 4.320 0.001 0.000 0.216 177 A C 1.975 179.622 177.584 0.106 0.000 1.176 177 A CA 0.618 52.708 52.037 0.087 0.000 0.628 177 A CB -0.795 18.254 19.000 0.082 0.000 0.816 177 A HN 0.270 nan 8.150 nan 0.000 0.444 178 F N 0.858 120.818 119.950 0.016 0.000 2.206 178 F HA 0.075 4.602 4.527 0.001 0.000 0.298 178 F C 2.382 178.188 175.800 0.010 0.000 1.090 178 F CA 0.947 58.956 58.000 0.014 0.000 1.323 178 F CB -0.218 38.793 39.000 0.019 0.000 1.028 178 F HN 0.232 nan 8.300 nan 0.000 0.492 179 A N -0.309 122.650 122.820 0.232 0.000 1.898 179 A HA -0.069 4.252 4.320 0.001 0.000 0.216 179 A C 2.227 179.809 177.584 -0.002 0.000 1.181 179 A CA 1.795 53.913 52.037 0.135 0.000 0.620 179 A CB -1.239 17.847 19.000 0.143 0.000 0.819 179 A HN 0.235 nan 8.150 nan 0.000 0.442 180 V N -0.216 119.694 119.914 -0.007 0.000 2.453 180 V HA -0.149 3.971 4.120 0.001 0.000 0.247 180 V C 2.995 179.043 176.094 -0.077 0.000 1.048 180 V CA 1.588 63.867 62.300 -0.035 0.000 1.049 180 V CB -1.072 30.742 31.823 -0.016 0.000 0.672 180 V HN 0.590 nan 8.190 nan 0.000 0.457 181 A N -0.255 122.498 122.820 -0.111 0.000 1.902 181 A HA -0.241 4.079 4.320 0.001 0.000 0.217 181 A C 2.579 180.043 177.584 -0.200 0.000 1.181 181 A CA 2.269 54.211 52.037 -0.158 0.000 0.623 181 A CB -0.804 18.075 19.000 -0.202 0.000 0.818 181 A HN 0.498 nan 8.150 nan 0.000 0.443 182 S N -1.073 114.466 115.700 -0.269 0.000 2.368 182 S HA -0.205 4.265 4.470 0.001 0.000 0.225 182 S C 2.164 176.692 174.600 -0.120 0.000 1.030 182 S CA 1.575 59.634 58.200 -0.234 0.000 0.999 182 S CB -0.411 62.645 63.200 -0.239 0.000 0.844 182 S HN 0.574 nan 8.310 nan 0.000 0.459 183 Q N 1.123 120.863 119.800 -0.100 0.000 2.084 183 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 183 Q C 1.991 177.933 176.000 -0.096 0.000 0.978 183 Q CA 1.601 57.350 55.803 -0.089 0.000 0.844 183 Q CB -0.765 27.922 28.738 -0.086 0.000 0.898 183 Q HN 0.735 nan 8.270 nan 0.000 0.426 184 N N 0.227 118.868 118.700 -0.098 0.000 2.270 184 N HA -0.086 4.655 4.740 0.001 0.000 0.181 184 N C 1.739 177.192 175.510 -0.096 0.000 1.016 184 N CA 0.432 53.424 53.050 -0.097 0.000 0.870 184 N CB 0.080 38.517 38.487 -0.083 0.000 0.979 184 N HN 0.151 nan 8.380 nan 0.000 0.431 185 K N 0.918 121.261 120.400 -0.094 0.000 2.057 185 K HA -0.055 4.266 4.320 0.001 0.000 0.207 185 K C 2.109 178.676 176.600 -0.056 0.000 1.049 185 K CA 1.162 57.399 56.287 -0.083 0.000 0.931 185 K CB -0.056 32.389 32.500 -0.091 0.000 0.714 185 K HN 0.135 nan 8.250 nan 0.000 0.440 186 A N 1.202 124.013 122.820 -0.014 0.000 1.929 186 A HA -0.181 4.139 4.320 0.001 0.000 0.216 186 A C 2.002 179.608 177.584 0.036 0.000 1.176 186 A CA 1.305 53.403 52.037 0.101 0.000 0.628 186 A CB -0.359 18.709 19.000 0.113 0.000 0.816 186 A HN 0.358 nan 8.150 nan 0.000 0.444 187 E N 0.041 120.182 120.200 -0.099 0.000 2.085 187 E HA -0.184 4.166 4.350 0.001 0.000 0.194 187 E C 2.153 178.658 176.600 -0.159 0.000 0.994 187 E CA 1.127 57.388 56.400 -0.231 0.000 0.801 187 E CB -0.229 29.274 29.700 -0.329 0.000 0.743 187 E HN 0.546 nan 8.360 nan 0.000 0.453 188 A N 1.259 124.000 122.820 -0.130 0.000 1.858 188 A HA -0.111 4.210 4.320 0.001 0.000 0.216 188 A C 2.428 179.907 177.584 -0.175 0.000 1.190 188 A CA 1.940 53.901 52.037 -0.127 0.000 0.617 188 A CB -0.896 18.038 19.000 -0.110 0.000 0.827 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 A N -0.890 121.779 122.820 -0.251 0.000 1.908 189 A HA -0.267 4.053 4.320 0.001 0.000 0.218 189 A C 2.222 179.468 177.584 -0.563 0.000 1.181 189 A CA 2.007 53.727 52.037 -0.529 0.000 0.627 189 A CB -0.686 17.777 19.000 -0.894 0.000 0.818 189 A HN 0.677 nan 8.150 nan 0.000 0.445 190 Q N -0.415 119.227 119.800 -0.262 0.000 2.030 190 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 190 Q C 1.990 177.986 176.000 -0.008 0.000 0.986 190 Q CA 1.923 57.749 55.803 0.038 0.000 0.843 190 Q CB -0.133 28.738 28.738 0.222 0.000 0.904 190 Q HN 0.637 nan 8.270 nan 0.000 0.420 191 K N -0.089 120.292 120.400 -0.031 0.000 2.283 191 K HA -0.097 4.223 4.320 0.001 0.000 0.202 191 K C 0.604 177.181 176.600 -0.037 0.000 1.048 191 K CA 1.039 57.322 56.287 -0.006 0.000 0.948 191 K CB 0.239 32.735 32.500 -0.007 0.000 0.742 191 K HN 0.249 nan 8.250 nan 0.000 0.458 192 D N -0.421 119.927 120.400 -0.087 0.000 2.340 192 D HA 0.076 4.716 4.640 0.001 0.000 0.217 192 D C 0.689 176.929 176.300 -0.100 0.000 1.081 192 D CA 0.255 54.201 54.000 -0.089 0.000 0.842 192 D CB 0.671 41.406 40.800 -0.109 0.000 0.934 192 D HN 0.284 nan 8.370 nan 0.000 0.511 193 G N 1.625 110.365 108.800 -0.100 0.000 2.198 193 G HA2 -0.397 3.563 3.960 0.001 0.000 0.260 193 G HA3 -0.397 3.563 3.960 0.001 0.000 0.260 193 G C 1.157 175.981 174.900 -0.126 0.000 1.025 193 G CA 0.069 45.122 45.100 -0.078 0.000 0.769 193 G HN 0.345 nan 8.290 nan 0.000 0.507 194 R N -1.244 119.095 120.500 -0.268 0.000 2.280 194 R HA 0.141 4.482 4.340 0.001 0.000 0.207 194 R C 1.324 177.476 176.300 -0.247 0.000 1.043 194 R CA 0.910 56.830 56.100 -0.300 0.000 1.006 194 R CB -0.125 29.926 30.300 -0.414 0.000 0.885 194 R HN 0.449 nan 8.270 nan 0.000 0.467 195 F N 0.162 120.087 119.950 -0.041 0.000 2.695 195 F HA 0.184 4.711 4.527 0.001 0.000 0.303 195 F C 2.002 177.742 175.800 -0.100 0.000 1.091 195 F CA -0.245 57.718 58.000 -0.063 0.000 1.300 195 F CB -0.071 38.908 39.000 -0.035 0.000 1.071 195 F HN -0.163 nan 8.300 nan 0.000 0.578 196 K N 0.736 121.168 120.400 0.054 0.000 2.025 196 K HA -0.161 4.160 4.320 0.001 0.000 0.207 196 K C 1.467 178.013 176.600 -0.091 0.000 1.049 196 K CA 1.822 58.109 56.287 -0.001 0.000 0.933 196 K CB -0.068 32.429 32.500 -0.005 0.000 0.714 196 K HN 0.014 nan 8.250 nan 0.000 0.438 197 D N 0.921 121.226 120.400 -0.158 0.000 2.103 197 D HA -0.227 4.414 4.640 0.001 0.000 0.190 197 D C 1.885 177.772 176.300 -0.688 0.000 0.997 197 D CA 1.868 55.673 54.000 -0.325 0.000 0.833 197 D CB -0.243 40.395 40.800 -0.269 0.000 0.961 197 D HN 0.577 nan 8.370 nan 0.000 0.447 198 E N 0.511 120.192 120.200 -0.865 0.000 2.216 198 E HA -0.083 4.268 4.350 0.001 0.000 0.192 198 E C 0.905 177.319 176.600 -0.310 0.000 0.988 198 E CA 0.215 56.077 56.400 -0.897 0.000 0.834 198 E CB -0.065 29.320 29.700 -0.526 0.000 0.772 198 E HN 0.248 nan 8.360 nan 0.000 0.479 199 I N 2.497 122.968 120.570 -0.166 0.000 2.556 199 I HA 0.023 4.193 4.170 0.001 0.000 0.284 199 I C -0.190 175.903 176.117 -0.041 0.000 1.114 199 I CA -0.375 60.891 61.300 -0.057 0.000 1.418 199 I CB 1.562 39.563 38.000 0.002 0.000 1.394 199 I HN -0.023 nan 8.210 nan 0.000 0.552 200 V N 9.411 129.326 119.914 0.003 0.000 2.370 200 V HA 0.412 4.532 4.120 0.001 0.000 0.283 200 V C -2.138 174.001 176.094 0.075 0.000 1.023 200 V CA -2.075 60.241 62.300 0.027 0.000 0.857 200 V CB 1.671 33.513 31.823 0.032 0.000 0.985 200 V HN 0.533 nan 8.190 nan 0.000 0.443 201 P HA 0.124 nan 4.420 nan 0.000 0.267 201 P C -1.334 176.060 177.300 0.157 0.000 1.200 201 P CA 0.330 63.493 63.100 0.106 0.000 0.772 201 P CB 0.185 31.918 31.700 0.055 0.000 0.855 202 F N 2.997 122.991 119.950 0.074 0.000 2.493 202 F HA 0.496 5.023 4.527 0.000 0.000 0.329 202 F C -0.488 175.354 175.800 0.070 0.000 1.126 202 F CA -0.905 57.120 58.000 0.042 0.000 0.937 202 F CB 0.837 39.833 39.000 -0.007 0.000 1.146 202 F HN 0.108 nan 8.300 nan 0.000 0.442 203 I N 7.171 127.417 120.570 -0.540 0.000 2.291 203 I HA 0.186 4.356 4.170 0.001 0.000 0.292 203 I C -0.599 175.344 176.117 -0.291 0.000 1.064 203 I CA -0.709 60.416 61.300 -0.292 0.000 1.269 203 I CB 1.013 38.853 38.000 -0.267 0.000 1.418 203 I HN 0.251 nan 8.210 nan 0.000 0.485 204 V N 8.016 128.000 119.914 0.117 0.000 2.397 204 V HA 0.070 4.191 4.120 0.001 0.000 0.262 204 V C 0.646 176.783 176.094 0.072 0.000 1.047 204 V CA -0.523 61.910 62.300 0.221 0.000 1.003 204 V CB -0.268 31.737 31.823 0.303 0.000 1.037 204 V HN 0.602 nan 8.190 nan 0.000 0.480 205 K N 4.043 124.460 120.400 0.029 0.000 2.298 205 K HA 0.570 4.890 4.320 0.001 0.000 0.280 205 K C 0.480 177.097 176.600 0.027 0.000 1.032 205 K CA 0.025 56.314 56.287 0.004 0.000 0.958 205 K CB 1.481 33.970 32.500 -0.019 0.000 0.978 205 K HN 0.814 nan 8.250 nan 0.000 0.472 206 G N 1.066 109.877 108.800 0.018 0.000 2.866 206 G HA2 0.245 4.206 3.960 0.001 0.000 0.289 206 G HA3 0.245 4.206 3.960 0.001 0.000 0.289 206 G C 0.216 175.123 174.900 0.011 0.000 1.396 206 G CA -0.622 44.490 45.100 0.020 0.000 0.848 206 G HN 0.428 nan 8.290 nan 0.000 0.515 207 R N -0.212 120.295 120.500 0.011 0.000 2.105 207 R HA 0.206 4.546 4.340 0.001 0.000 0.214 207 R C 1.303 177.605 176.300 0.005 0.000 1.091 207 R CA 0.601 56.705 56.100 0.007 0.000 1.007 207 R CB -0.302 30.003 30.300 0.007 0.000 0.912 207 R HN 0.423 nan 8.270 nan 0.000 0.450 208 K N 0.397 120.800 120.400 0.006 0.000 2.399 208 K HA 0.283 4.603 4.320 0.001 0.000 0.204 208 K C -0.409 176.193 176.600 0.004 0.000 1.023 208 K CA 0.218 56.507 56.287 0.004 0.000 1.127 208 K CB 1.205 33.706 32.500 0.003 0.000 0.856 208 K HN 0.350 nan 8.250 nan 0.000 0.514 209 G N 0.648 109.452 108.800 0.005 0.000 2.368 209 G HA2 -0.039 3.921 3.960 0.001 0.000 0.301 209 G HA3 -0.039 3.921 3.960 0.001 0.000 0.301 209 G C -1.995 172.910 174.900 0.008 0.000 1.640 209 G CA -1.051 44.052 45.100 0.005 0.000 0.941 209 G HN -0.064 nan 8.290 nan 0.000 0.695 210 D N 0.241 120.643 120.400 0.003 0.000 2.351 210 D HA 0.520 5.161 4.640 0.001 0.000 0.251 210 D C 0.441 176.748 176.300 0.013 0.000 1.137 210 D CA 0.458 54.460 54.000 0.003 0.000 0.879 210 D CB 1.353 42.144 40.800 -0.015 0.000 1.181 210 D HN 0.395 nan 8.370 nan 0.000 0.448 211 I N 1.434 122.023 120.570 0.031 0.000 2.433 211 I HA 0.176 4.347 4.170 0.001 0.000 0.292 211 I C 0.222 176.377 176.117 0.063 0.000 1.001 211 I CA -0.555 60.771 61.300 0.044 0.000 1.119 211 I CB 1.993 40.026 38.000 0.055 0.000 1.289 211 I HN 0.034 nan 8.210 nan 0.000 0.438 212 T N 5.728 120.313 114.554 0.051 0.000 2.744 212 T HA 0.392 4.743 4.350 0.001 0.000 0.291 212 T C -0.195 174.562 174.700 0.096 0.000 0.957 212 T CA -0.382 61.758 62.100 0.066 0.000 1.002 212 T CB 1.016 69.904 68.868 0.032 0.000 0.919 212 T HN 0.202 nan 8.240 nan 0.000 0.468 213 V N 4.822 124.838 119.914 0.171 0.000 2.328 213 V HA 0.400 4.520 4.120 0.001 0.000 0.278 213 V C 0.089 176.286 176.094 0.171 0.000 1.021 213 V CA -0.789 61.609 62.300 0.163 0.000 0.838 213 V CB 1.167 33.125 31.823 0.225 0.000 0.999 213 V HN 1.003 nan 8.190 nan 0.000 0.447 214 D N 2.670 123.129 120.400 0.099 0.000 2.712 214 D HA 0.463 5.104 4.640 0.001 0.000 0.300 214 D C -0.190 176.150 176.300 0.066 0.000 1.521 214 D CA 0.095 54.148 54.000 0.087 0.000 0.790 214 D CB 0.966 41.807 40.800 0.068 0.000 1.155 214 D HN 0.606 nan 8.370 nan 0.000 0.456 215 A N 0.090 122.939 122.820 0.049 0.000 2.488 215 A HA 0.473 4.793 4.320 0.001 0.000 0.298 215 A C -1.154 176.437 177.584 0.011 0.000 1.044 215 A CA -0.824 51.241 52.037 0.047 0.000 0.693 215 A CB 1.360 20.392 19.000 0.054 0.000 1.272 215 A HN 0.023 nan 8.150 nan 0.000 0.402 216 D N 2.462 122.863 120.400 0.001 0.000 2.363 216 D HA 0.081 4.721 4.640 0.001 0.000 0.263 216 D C 1.005 177.317 176.300 0.020 0.000 1.258 216 D CA 0.469 54.450 54.000 -0.032 0.000 0.907 216 D CB 1.055 41.784 40.800 -0.119 0.000 1.107 216 D HN 0.778 nan 8.370 nan 0.000 0.495 217 E N 1.763 121.965 120.200 0.004 0.000 2.478 217 E HA -0.165 4.186 4.350 0.001 0.000 0.194 217 E C 1.166 177.830 176.600 0.108 0.000 1.045 217 E CA 0.145 56.561 56.400 0.028 0.000 0.868 217 E CB -0.041 29.638 29.700 -0.035 0.000 0.885 217 E HN 0.443 nan 8.360 nan 0.000 0.505 218 Y N 1.768 122.051 120.300 -0.027 0.000 2.519 218 Y HA 0.241 4.792 4.550 0.001 0.000 0.287 218 Y C 0.485 176.395 175.900 0.015 0.000 1.128 218 Y CA -0.660 57.436 58.100 -0.007 0.000 1.282 218 Y CB 0.280 38.731 38.460 -0.015 0.000 1.027 218 Y HN -0.089 nan 8.280 nan 0.000 0.551 219 I N 2.891 123.451 120.570 -0.016 0.000 2.598 219 I HA 0.016 4.186 4.170 0.001 0.000 0.284 219 I C 0.115 176.213 176.117 -0.032 0.000 1.140 219 I CA 0.348 61.610 61.300 -0.064 0.000 1.420 219 I CB 0.429 38.438 38.000 0.016 0.000 1.387 219 I HN -0.039 nan 8.210 nan 0.000 0.553 220 R N 5.381 125.817 120.500 -0.107 0.000 2.202 220 R HA 0.328 4.669 4.340 0.001 0.000 0.334 220 R C -0.673 175.629 176.300 0.004 0.000 1.036 220 R CA -0.859 55.217 56.100 -0.039 0.000 0.878 220 R CB 0.514 30.751 30.300 -0.105 0.000 1.067 220 R HN 0.477 nan 8.270 nan 0.000 0.457 221 H N 0.552 119.593 119.070 -0.049 0.000 2.652 221 H HA 0.156 4.712 4.556 0.001 0.000 0.349 221 H C 1.372 176.680 175.328 -0.033 0.000 1.099 221 H CA 1.147 57.175 56.048 -0.032 0.000 1.417 221 H CB 1.143 30.892 29.762 -0.022 0.000 1.457 221 H HN 0.924 nan 8.280 nan 0.000 0.568 222 G N 1.511 110.331 108.800 0.034 0.000 2.179 222 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 222 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 222 G C 0.421 175.317 174.900 -0.006 0.000 1.010 222 G CA 0.139 45.247 45.100 0.014 0.000 0.736 222 G HN 0.914 nan 8.290 nan 0.000 0.513 223 A N 0.395 123.200 122.820 -0.026 0.000 2.524 223 A HA 0.607 4.927 4.320 0.001 0.000 0.250 223 A C 0.981 178.550 177.584 -0.024 0.000 1.078 223 A CA 1.361 53.380 52.037 -0.029 0.000 0.761 223 A CB 0.143 19.114 19.000 -0.048 0.000 1.012 223 A HN 1.884 nan 8.150 nan 0.000 0.500 224 T N 0.797 115.342 114.554 -0.015 0.000 2.912 224 T HA 0.495 4.846 4.350 0.001 0.000 0.288 224 T C 1.041 175.738 174.700 -0.004 0.000 1.030 224 T CA -0.770 61.325 62.100 -0.010 0.000 1.020 224 T CB 1.098 69.963 68.868 -0.005 0.000 1.056 224 T HN 0.449 nan 8.240 nan 0.000 0.480 225 L N 0.501 121.724 121.223 -0.000 0.000 2.043 225 L HA -0.125 4.215 4.340 0.001 0.000 0.212 225 L C 2.034 178.909 176.870 0.009 0.000 1.075 225 L CA 1.829 56.674 54.840 0.008 0.000 0.752 225 L CB -0.328 41.737 42.059 0.010 0.000 0.891 225 L HN 0.771 nan 8.230 nan 0.000 0.432 226 D N -1.038 119.366 120.400 0.006 0.000 2.178 226 D HA -0.147 4.493 4.640 0.001 0.000 0.202 226 D C 2.349 178.652 176.300 0.006 0.000 0.974 226 D CA 1.469 55.473 54.000 0.006 0.000 0.841 226 D CB 0.135 40.938 40.800 0.004 0.000 0.953 226 D HN 0.427 nan 8.370 nan 0.000 0.478 227 S N -0.627 115.076 115.700 0.004 0.000 2.425 227 S HA -0.084 4.386 4.470 0.001 0.000 0.225 227 S C 1.947 176.550 174.600 0.006 0.000 1.024 227 S CA 0.337 58.539 58.200 0.003 0.000 0.951 227 S CB -0.112 63.088 63.200 -0.000 0.000 0.796 227 S HN -0.010 nan 8.310 nan 0.000 0.498 228 M N 2.687 122.292 119.600 0.008 0.000 2.149 228 M HA 0.152 4.633 4.480 0.001 0.000 0.261 228 M C 2.174 178.486 176.300 0.020 0.000 1.064 228 M CA 1.515 56.825 55.300 0.017 0.000 1.102 228 M CB -1.030 31.584 32.600 0.023 0.000 1.369 228 M HN 0.503 nan 8.290 nan 0.000 0.408 229 A N -0.985 121.846 122.820 0.017 0.000 2.066 229 A HA -0.095 4.225 4.320 0.001 0.000 0.218 229 A C 2.006 179.597 177.584 0.012 0.000 1.157 229 A CA 1.122 53.169 52.037 0.017 0.000 0.670 229 A CB -0.585 18.424 19.000 0.016 0.000 0.804 229 A HN 0.516 nan 8.150 nan 0.000 0.453 230 K N -0.319 120.086 120.400 0.009 0.000 2.486 230 K HA 0.142 4.462 4.320 0.001 0.000 0.194 230 K C -0.038 176.564 176.600 0.003 0.000 1.033 230 K CA 0.094 56.384 56.287 0.005 0.000 1.004 230 K CB -0.210 32.293 32.500 0.004 0.000 0.798 230 K HN 0.454 nan 8.250 nan 0.000 0.495 231 L N 1.154 122.380 121.223 0.005 0.000 2.439 231 L HA 0.212 4.552 4.340 0.001 0.000 0.261 231 L C 0.597 177.464 176.870 -0.005 0.000 1.153 231 L CA -0.560 54.279 54.840 -0.000 0.000 0.808 231 L CB 0.464 42.525 42.059 0.004 0.000 1.126 231 L HN -0.066 nan 8.230 nan 0.000 0.460 232 R N 1.098 121.588 120.500 -0.018 0.000 2.500 232 R HA 0.351 4.691 4.340 0.001 0.000 0.277 232 R C -2.316 173.960 176.300 -0.040 0.000 1.026 232 R CA -1.667 54.417 56.100 -0.026 0.000 1.058 232 R CB 0.784 31.064 30.300 -0.032 0.000 1.078 232 R HN 0.320 nan 8.270 nan 0.000 0.509 233 P HA -0.025 nan 4.420 nan 0.000 0.264 233 P C -0.536 176.687 177.300 -0.128 0.000 1.193 233 P CA 0.367 63.441 63.100 -0.043 0.000 0.763 233 P CB 0.977 32.669 31.700 -0.013 0.000 0.810 234 A N 2.152 124.824 122.820 -0.247 0.000 2.132 234 A HA 0.095 4.415 4.320 0.001 0.000 0.213 234 A C 0.815 177.855 177.584 -0.906 0.000 1.154 234 A CA 1.012 52.685 52.037 -0.607 0.000 0.753 234 A CB -0.669 17.830 19.000 -0.836 0.000 0.826 234 A HN 0.495 nan 8.150 nan 0.000 0.469 235 F N -1.042 118.866 119.950 -0.071 0.000 2.268 235 F HA 0.253 4.780 4.527 0.001 0.000 0.262 235 F C 0.410 176.171 175.800 -0.064 0.000 0.910 235 F CA -0.372 57.578 58.000 -0.083 0.000 1.142 235 F CB -0.143 38.783 39.000 -0.123 0.000 1.229 235 F HN 0.065 nan 8.300 nan 0.000 0.781 236 D N 0.463 120.933 120.400 0.118 0.000 2.198 236 D HA 0.249 4.890 4.640 0.001 0.000 0.245 236 D C 0.445 176.754 176.300 0.016 0.000 1.079 236 D CA -0.050 53.974 54.000 0.040 0.000 0.854 236 D CB 1.702 42.510 40.800 0.013 0.000 1.148 236 D HN -0.167 nan 8.370 nan 0.000 0.456 237 K N 1.456 121.860 120.400 0.006 0.000 2.418 237 K HA 0.108 4.428 4.320 0.001 0.000 0.195 237 K C 0.557 177.156 176.600 -0.000 0.000 1.035 237 K CA 0.685 56.971 56.287 -0.002 0.000 1.003 237 K CB 0.293 32.792 32.500 -0.002 0.000 0.793 237 K HN 0.510 nan 8.250 nan 0.000 0.494 238 E N -0.443 119.759 120.200 0.003 0.000 2.558 238 E HA 0.160 4.510 4.350 0.001 0.000 0.205 238 E C 0.524 177.126 176.600 0.005 0.000 1.006 238 E CA -0.324 56.078 56.400 0.003 0.000 0.961 238 E CB 0.938 30.640 29.700 0.003 0.000 1.044 238 E HN 0.215 nan 8.360 nan 0.000 0.465 239 G N 0.057 108.862 108.800 0.007 0.000 2.532 239 G HA2 0.129 4.089 3.960 0.001 0.000 0.291 239 G HA3 0.129 4.089 3.960 0.001 0.000 0.291 239 G C 0.483 175.394 174.900 0.020 0.000 1.349 239 G CA 0.005 45.112 45.100 0.012 0.000 1.038 239 G HN 0.055 nan 8.290 nan 0.000 0.518 240 T N -1.853 112.718 114.554 0.028 0.000 2.975 240 T HA 0.203 4.553 4.350 0.001 0.000 0.261 240 T C 0.266 175.003 174.700 0.061 0.000 0.984 240 T CA -0.035 62.086 62.100 0.036 0.000 0.911 240 T CB 0.076 68.962 68.868 0.029 0.000 1.127 240 T HN 0.175 nan 8.240 nan 0.000 0.514 241 V N 4.024 123.993 119.914 0.091 0.000 2.432 241 V HA 0.506 4.627 4.120 0.001 0.000 0.271 241 V C 0.740 176.934 176.094 0.167 0.000 1.046 241 V CA -0.215 62.182 62.300 0.162 0.000 0.945 241 V CB 0.745 32.684 31.823 0.193 0.000 0.992 241 V HN 0.658 nan 8.190 nan 0.000 0.471 242 T N 1.996 116.635 114.554 0.142 0.000 2.910 242 T HA 0.670 5.020 4.350 0.001 0.000 0.287 242 T C 1.116 175.874 174.700 0.096 0.000 1.050 242 T CA -0.076 62.063 62.100 0.065 0.000 1.011 242 T CB 1.994 70.888 68.868 0.044 0.000 1.195 242 T HN 0.580 nan 8.240 nan 0.000 0.540 243 A N 0.247 123.084 122.820 0.029 0.000 2.019 243 A HA 0.205 4.526 4.320 0.001 0.000 0.219 243 A C 2.245 179.881 177.584 0.087 0.000 1.164 243 A CA 1.763 53.836 52.037 0.059 0.000 0.644 243 A CB -1.517 17.495 19.000 0.019 0.000 0.805 243 A HN 1.108 nan 8.150 nan 0.000 0.449 244 G N 0.602 109.442 108.800 0.067 0.000 2.408 244 G HA2 -0.154 3.806 3.960 0.001 0.000 0.215 244 G HA3 -0.154 3.806 3.960 0.001 0.000 0.215 244 G C 1.061 176.012 174.900 0.085 0.000 1.156 244 G CA 1.049 46.184 45.100 0.058 0.000 0.793 244 G HN 0.767 nan 8.290 nan 0.000 0.535 245 N N -0.008 118.764 118.700 0.119 0.000 2.203 245 N HA 0.455 5.195 4.740 0.001 0.000 0.207 245 N C 0.328 175.953 175.510 0.192 0.000 1.130 245 N CA 0.234 53.375 53.050 0.151 0.000 0.861 245 N CB 0.465 39.037 38.487 0.143 0.000 1.005 245 N HN 0.279 nan 8.380 nan 0.000 0.507 246 A N -0.541 122.404 122.820 0.208 0.000 2.320 246 A HA 0.687 5.007 4.320 0.001 0.000 0.334 246 A C 0.350 177.978 177.584 0.073 0.000 1.147 246 A CA -0.627 51.517 52.037 0.179 0.000 0.820 246 A CB 1.079 20.315 19.000 0.394 0.000 1.218 246 A HN 0.202 nan 8.150 nan 0.000 0.482 247 S N -0.385 115.267 115.700 -0.081 0.000 2.634 247 S HA 0.531 5.002 4.470 0.001 0.000 0.254 247 S C 0.788 175.437 174.600 0.082 0.000 1.299 247 S CA 0.366 58.580 58.200 0.023 0.000 0.974 247 S CB 0.337 63.478 63.200 -0.097 0.000 1.001 247 S HN 1.351 nan 8.310 nan 0.000 0.584 248 G N -0.615 108.201 108.800 0.027 0.000 3.107 248 G HA2 0.613 4.573 3.960 0.001 0.000 0.232 248 G HA3 0.613 4.573 3.960 0.001 0.000 0.232 248 G C -1.515 173.239 174.900 -0.243 0.000 1.339 248 G CA -0.884 44.132 45.100 -0.141 0.000 1.033 248 G HN 0.685 nan 8.290 nan 0.000 0.567 249 L N 0.838 121.851 121.223 -0.349 0.000 2.272 249 L HA 0.480 4.821 4.340 0.001 0.000 0.289 249 L C -0.552 176.147 176.870 -0.285 0.000 1.032 249 L CA -0.555 54.047 54.840 -0.397 0.000 0.810 249 L CB 1.264 42.819 42.059 -0.841 0.000 1.205 249 L HN 0.456 nan 8.230 nan 0.000 0.422 250 N N 1.151 119.744 118.700 -0.177 0.000 2.647 250 N HA 0.518 5.258 4.740 0.001 0.000 0.266 250 N C -1.823 173.681 175.510 -0.011 0.000 1.373 250 N CA -0.953 52.031 53.050 -0.109 0.000 0.807 250 N CB 2.013 40.382 38.487 -0.197 0.000 1.513 250 N HN 0.418 nan 8.380 nan 0.000 0.505 251 D N -0.358 120.066 120.400 0.040 0.000 2.457 251 D HA 0.734 5.374 4.640 0.001 0.000 0.240 251 D C -0.161 176.214 176.300 0.125 0.000 1.041 251 D CA -0.470 53.583 54.000 0.087 0.000 0.861 251 D CB 2.057 42.962 40.800 0.175 0.000 1.394 251 D HN 0.636 nan 8.370 nan 0.000 0.473 252 G N -0.843 107.981 108.800 0.041 0.000 2.349 252 G HA2 0.617 4.577 3.960 0.001 0.000 0.294 252 G HA3 0.617 4.577 3.960 0.001 0.000 0.294 252 G C -1.996 172.860 174.900 -0.074 0.000 1.380 252 G CA -0.297 44.809 45.100 0.010 0.000 0.811 252 G HN 0.638 nan 8.290 nan 0.000 0.519 253 A N -1.304 121.465 122.820 -0.085 0.000 2.527 253 A HA 1.146 5.467 4.320 0.001 0.000 0.293 253 A C -0.323 177.237 177.584 -0.040 0.000 1.117 253 A CA 0.125 52.115 52.037 -0.078 0.000 0.723 253 A CB 1.675 20.606 19.000 -0.114 0.000 1.313 253 A HN 2.623 nan 8.150 nan 0.000 0.411 254 A N -0.574 122.228 122.820 -0.031 0.000 2.577 254 A HA 0.952 5.273 4.320 0.001 0.000 0.297 254 A C -0.608 176.969 177.584 -0.012 0.000 1.060 254 A CA 0.216 52.248 52.037 -0.008 0.000 0.697 254 A CB 0.830 19.831 19.000 0.003 0.000 1.281 254 A HN 2.694 nan 8.150 nan 0.000 0.402 255 A N 0.049 122.873 122.820 0.007 0.000 2.602 255 A HA 1.073 5.393 4.320 0.001 0.000 0.290 255 A C -0.588 177.007 177.584 0.019 0.000 1.114 255 A CA -0.044 51.990 52.037 -0.004 0.000 0.683 255 A CB 1.083 20.073 19.000 -0.016 0.000 1.281 255 A HN 2.690 nan 8.150 nan 0.000 0.416 256 A N -0.103 122.715 122.820 -0.003 0.000 2.486 256 A HA 0.722 5.042 4.320 0.001 0.000 0.300 256 A C -1.510 176.066 177.584 -0.014 0.000 1.048 256 A CA -0.351 51.688 52.037 0.003 0.000 0.696 256 A CB 1.289 20.284 19.000 -0.009 0.000 1.278 256 A HN 1.787 nan 8.150 nan 0.000 0.405 257 L N 2.687 123.908 121.223 -0.005 0.000 2.272 257 L HA 0.682 5.022 4.340 0.001 0.000 0.289 257 L C -1.273 175.589 176.870 -0.013 0.000 1.032 257 L CA -0.443 54.391 54.840 -0.010 0.000 0.810 257 L CB 0.676 42.736 42.059 0.001 0.000 1.205 257 L HN 0.659 nan 8.230 nan 0.000 0.422 258 L N 6.652 127.864 121.223 -0.019 0.000 2.325 258 L HA 0.715 5.055 4.340 0.001 0.000 0.278 258 L C -0.140 176.725 176.870 -0.009 0.000 1.023 258 L CA -0.586 54.243 54.840 -0.017 0.000 0.811 258 L CB 1.738 43.781 42.059 -0.027 0.000 1.249 258 L HN 0.755 nan 8.230 nan 0.000 0.431 259 M N 0.308 119.906 119.600 -0.004 0.000 2.833 259 M HA 0.474 4.954 4.480 0.001 0.000 0.270 259 M C -0.637 175.666 176.300 0.005 0.000 1.209 259 M CA -0.781 54.520 55.300 0.002 0.000 0.826 259 M CB 2.068 34.669 32.600 0.003 0.000 1.657 259 M HN 0.437 nan 8.290 nan 0.000 0.492 260 S N -0.399 115.306 115.700 0.008 0.000 2.572 260 S HA 0.123 4.593 4.470 0.001 0.000 0.279 260 S C 0.668 175.275 174.600 0.011 0.000 1.341 260 S CA 0.309 58.516 58.200 0.011 0.000 1.043 260 S CB 1.200 64.407 63.200 0.013 0.000 0.887 260 S HN 0.971 nan 8.310 nan 0.000 0.516 261 E N 2.046 122.254 120.200 0.013 0.000 2.171 261 E HA -0.217 4.133 4.350 0.001 0.000 0.197 261 E C 2.036 178.643 176.600 0.012 0.000 0.997 261 E CA 1.328 57.736 56.400 0.013 0.000 0.810 261 E CB -0.489 29.222 29.700 0.017 0.000 0.738 261 E HN 0.892 nan 8.360 nan 0.000 0.467 262 A N 0.781 123.608 122.820 0.012 0.000 1.968 262 A HA -0.191 4.129 4.320 0.001 0.000 0.217 262 A C 1.955 179.545 177.584 0.010 0.000 1.169 262 A CA 1.532 53.576 52.037 0.011 0.000 0.638 262 A CB -0.415 18.592 19.000 0.012 0.000 0.812 262 A HN 0.375 nan 8.150 nan 0.000 0.446 263 E N 0.274 120.480 120.200 0.009 0.000 2.047 263 E HA -0.066 4.285 4.350 0.001 0.000 0.191 263 E C 1.992 178.597 176.600 0.008 0.000 0.987 263 E CA 1.434 57.839 56.400 0.008 0.000 0.799 263 E CB -0.354 29.351 29.700 0.008 0.000 0.752 263 E HN 0.457 nan 8.360 nan 0.000 0.449 264 A N 0.305 123.129 122.820 0.007 0.000 1.898 264 A HA -0.169 4.152 4.320 0.001 0.000 0.216 264 A C 2.406 179.993 177.584 0.006 0.000 1.181 264 A CA 1.817 53.857 52.037 0.006 0.000 0.620 264 A CB -1.036 17.966 19.000 0.004 0.000 0.819 264 A HN 0.363 nan 8.150 nan 0.000 0.442 265 S N -0.597 115.107 115.700 0.007 0.000 2.382 265 S HA -0.207 4.264 4.470 0.001 0.000 0.228 265 S C 2.166 176.770 174.600 0.007 0.000 1.027 265 S CA 1.492 59.697 58.200 0.007 0.000 0.991 265 S CB -0.389 62.816 63.200 0.008 0.000 0.823 265 S HN 0.598 nan 8.310 nan 0.000 0.469 266 R N 0.241 120.745 120.500 0.007 0.000 2.091 266 R HA 0.027 4.368 4.340 0.001 0.000 0.238 266 R C 2.267 178.571 176.300 0.007 0.000 1.136 266 R CA 1.727 57.831 56.100 0.007 0.000 0.959 266 R CB -0.182 30.122 30.300 0.007 0.000 0.856 266 R HN 0.409 nan 8.270 nan 0.000 0.437 267 R N -0.751 119.754 120.500 0.007 0.000 2.317 267 R HA 0.123 4.464 4.340 0.001 0.000 0.208 267 R C 0.848 177.152 176.300 0.007 0.000 0.914 267 R CA 0.483 56.587 56.100 0.007 0.000 1.060 267 R CB 0.660 30.964 30.300 0.007 0.000 1.015 267 R HN 0.360 nan 8.270 nan 0.000 0.498 268 G N 1.796 110.600 108.800 0.007 0.000 2.203 268 G HA2 -0.292 3.668 3.960 0.001 0.000 0.263 268 G HA3 -0.292 3.668 3.960 0.001 0.000 0.263 268 G C 0.134 175.038 174.900 0.007 0.000 1.012 268 G CA 0.050 45.154 45.100 0.007 0.000 0.749 268 G HN 0.280 nan 8.290 nan 0.000 0.512 269 I N 0.403 120.977 120.570 0.007 0.000 2.474 269 I HA 0.226 4.397 4.170 0.001 0.000 0.287 269 I C 0.281 176.400 176.117 0.002 0.000 1.048 269 I CA -0.494 60.809 61.300 0.006 0.000 1.383 269 I CB 1.145 39.148 38.000 0.006 0.000 1.412 269 I HN -0.033 nan 8.210 nan 0.000 0.531 270 Q N 7.136 126.936 119.800 0.001 0.000 2.421 270 Q HA 0.366 4.706 4.340 0.001 0.000 0.242 270 Q C -2.269 173.721 176.000 -0.017 0.000 1.024 270 Q CA -1.867 53.932 55.803 -0.005 0.000 0.891 270 Q CB 0.654 29.390 28.738 -0.003 0.000 1.222 270 Q HN 0.320 nan 8.270 nan 0.000 0.483 271 P HA 0.094 nan 4.420 nan 0.000 0.272 271 P C 0.427 177.689 177.300 -0.064 0.000 1.230 271 P CA -0.538 62.541 63.100 -0.034 0.000 0.788 271 P CB 0.854 32.542 31.700 -0.021 0.000 0.949 272 L N 0.043 121.203 121.223 -0.105 0.000 2.554 272 L HA 0.338 4.678 4.340 0.001 0.000 0.226 272 L C 1.193 177.997 176.870 -0.110 0.000 1.137 272 L CA 0.873 55.611 54.840 -0.169 0.000 0.863 272 L CB -1.307 40.574 42.059 -0.297 0.000 0.985 272 L HN 0.688 nan 8.230 nan 0.000 0.451 273 G N -0.933 107.833 108.800 -0.057 0.000 2.384 273 G HA2 0.224 4.184 3.960 0.001 0.000 0.300 273 G HA3 0.224 4.184 3.960 0.001 0.000 0.300 273 G C -1.334 173.570 174.900 0.006 0.000 1.582 273 G CA -0.993 44.099 45.100 -0.014 0.000 0.875 273 G HN -0.085 nan 8.290 nan 0.000 0.628 274 R N 1.359 121.880 120.500 0.035 0.000 2.254 274 R HA 0.504 4.844 4.340 0.001 0.000 0.318 274 R C 0.047 176.375 176.300 0.047 0.000 1.031 274 R CA -0.737 55.387 56.100 0.040 0.000 0.905 274 R CB 0.448 30.781 30.300 0.055 0.000 1.050 274 R HN 0.432 nan 8.270 nan 0.000 0.456 275 I N 6.550 127.139 120.570 0.032 0.000 2.494 275 I HA -0.077 4.093 4.170 0.001 0.000 0.289 275 I C 1.590 177.722 176.117 0.024 0.000 1.106 275 I CA -0.154 61.165 61.300 0.032 0.000 1.369 275 I CB 1.121 39.140 38.000 0.032 0.000 1.410 275 I HN 0.615 nan 8.210 nan 0.000 0.523 276 V N 2.481 122.384 119.914 -0.019 0.000 2.575 276 V HA 0.175 4.295 4.120 0.001 0.000 0.242 276 V C 0.763 176.781 176.094 -0.128 0.000 1.045 276 V CA 0.968 63.213 62.300 -0.093 0.000 1.065 276 V CB -0.043 31.669 31.823 -0.185 0.000 0.717 276 V HN 0.762 nan 8.190 nan 0.000 0.467 277 S N -0.509 115.121 115.700 -0.117 0.000 2.615 277 S HA 0.685 5.155 4.470 0.001 0.000 0.269 277 S C -1.512 173.156 174.600 0.113 0.000 1.161 277 S CA -0.294 57.872 58.200 -0.056 0.000 0.817 277 S CB 2.021 65.097 63.200 -0.207 0.000 1.131 277 S HN 1.298 nan 8.310 nan 0.000 0.467 278 W N 0.192 121.449 121.300 -0.072 0.000 3.074 278 W HA 0.821 5.481 4.660 0.001 0.000 0.332 278 W C -1.871 174.634 176.519 -0.024 0.000 1.253 278 W CA -0.867 56.455 57.345 -0.038 0.000 1.180 278 W CB 1.031 30.479 29.460 -0.020 0.000 1.445 278 W HN 1.433 nan 8.180 nan 0.000 0.573 279 A N 1.424 124.172 122.820 -0.121 0.000 2.589 279 A HA 0.644 4.964 4.320 0.001 0.000 0.296 279 A C -1.648 175.936 177.584 -0.000 0.000 1.062 279 A CA -0.422 51.376 52.037 -0.398 0.000 0.686 279 A CB 1.780 20.631 19.000 -0.250 0.000 1.282 279 A HN 0.708 nan 8.150 nan 0.000 0.404 280 T N 0.702 115.228 114.554 -0.047 0.000 2.893 280 T HA 0.705 5.056 4.350 0.001 0.000 0.293 280 T C -1.175 173.548 174.700 0.038 0.000 1.027 280 T CA -0.256 61.921 62.100 0.129 0.000 0.988 280 T CB 1.081 70.135 68.868 0.309 0.000 1.043 280 T HN 1.197 nan 8.240 nan 0.000 0.461 281 V N 2.190 122.136 119.914 0.054 0.000 3.159 281 V HA 0.884 5.004 4.120 0.001 0.000 0.308 281 V C 0.586 176.709 176.094 0.049 0.000 1.190 281 V CA -0.989 61.329 62.300 0.031 0.000 1.037 281 V CB 2.255 34.084 31.823 0.010 0.000 1.060 281 V HN 1.051 nan 8.190 nan 0.000 0.437 282 G N 0.072 108.893 108.800 0.036 0.000 2.417 282 G HA2 0.812 4.772 3.960 0.001 0.000 0.334 282 G HA3 0.812 4.772 3.960 0.001 0.000 0.334 282 G C -0.766 174.152 174.900 0.029 0.000 1.150 282 G CA -0.224 44.899 45.100 0.039 0.000 0.923 282 G HN 1.339 nan 8.290 nan 0.000 0.485 283 V N -1.855 118.079 119.914 0.033 0.000 3.112 283 V HA 0.647 4.767 4.120 0.001 0.000 0.310 283 V C -0.912 175.195 176.094 0.022 0.000 1.364 283 V CA -1.217 61.100 62.300 0.028 0.000 1.058 283 V CB 1.642 33.489 31.823 0.040 0.000 1.079 283 V HN 0.567 nan 8.190 nan 0.000 0.463 284 D N 1.761 122.170 120.400 0.015 0.000 2.417 284 D HA 0.313 4.953 4.640 0.001 0.000 0.250 284 D C -1.606 174.706 176.300 0.021 0.000 1.166 284 D CA -1.499 52.505 54.000 0.007 0.000 0.881 284 D CB 1.894 42.690 40.800 -0.007 0.000 1.164 284 D HN 0.421 nan 8.370 nan 0.000 0.467 285 P HA -0.146 nan 4.420 nan 0.000 0.218 285 P C 1.087 178.398 177.300 0.019 0.000 1.148 285 P CA 1.180 64.344 63.100 0.107 0.000 0.822 285 P CB 0.254 32.125 31.700 0.285 0.000 0.784 286 K N -0.262 120.052 120.400 -0.143 0.000 2.173 286 K HA -0.096 4.225 4.320 0.001 0.000 0.207 286 K C 0.964 177.516 176.600 -0.080 0.000 1.046 286 K CA 1.662 57.826 56.287 -0.205 0.000 0.929 286 K CB -0.352 31.962 32.500 -0.309 0.000 0.720 286 K HN 0.180 nan 8.250 nan 0.000 0.453 287 V N -1.009 118.881 119.914 -0.039 0.000 2.647 287 V HA 0.139 4.259 4.120 0.001 0.000 0.305 287 V C 0.701 176.809 176.094 0.024 0.000 1.162 287 V CA -0.574 61.722 62.300 -0.008 0.000 1.248 287 V CB 0.257 32.089 31.823 0.016 0.000 1.508 287 V HN 0.133 nan 8.190 nan 0.000 0.647 288 M N 0.525 120.145 119.600 0.033 0.000 2.346 288 M HA 0.209 4.690 4.480 0.001 0.000 0.263 288 M C 1.671 178.014 176.300 0.071 0.000 1.064 288 M CA 2.421 57.761 55.300 0.066 0.000 1.083 288 M CB -1.169 31.486 32.600 0.092 0.000 1.399 288 M HN 0.335 nan 8.290 nan 0.000 0.435 289 G N 0.051 108.883 108.800 0.054 0.000 2.598 289 G HA2 -0.083 3.878 3.960 0.001 0.000 0.215 289 G HA3 -0.083 3.878 3.960 0.001 0.000 0.215 289 G C 1.487 176.405 174.900 0.030 0.000 1.131 289 G CA 0.943 46.079 45.100 0.059 0.000 0.785 289 G HN 0.692 nan 8.290 nan 0.000 0.539 290 T N -2.398 112.181 114.554 0.041 0.000 3.113 290 T HA 0.203 4.554 4.350 0.001 0.000 0.256 290 T C 2.332 177.063 174.700 0.051 0.000 1.131 290 T CA 0.981 63.109 62.100 0.047 0.000 1.074 290 T CB 0.235 69.166 68.868 0.105 0.000 0.944 290 T HN 0.124 nan 8.240 nan 0.000 0.516 291 G N 2.905 111.741 108.800 0.060 0.000 2.505 291 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 291 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 291 G C -0.564 174.376 174.900 0.067 0.000 1.145 291 G CA 0.774 45.914 45.100 0.066 0.000 0.761 291 G HN 0.475 nan 8.290 nan 0.000 0.571 292 P HA -0.014 nan 4.420 nan 0.000 0.223 292 P C 1.706 179.051 177.300 0.074 0.000 1.144 292 P CA 0.574 63.731 63.100 0.095 0.000 0.783 292 P CB -0.008 31.762 31.700 0.116 0.000 0.771 293 I N 0.732 121.322 120.570 0.033 0.000 2.110 293 I HA -0.105 4.065 4.170 0.001 0.000 0.236 293 I C -0.365 175.756 176.117 0.007 0.000 1.068 293 I CA 1.635 62.934 61.300 -0.003 0.000 1.333 293 I CB -1.962 36.040 38.000 0.003 0.000 1.054 293 I HN 0.020 nan 8.210 nan 0.000 0.402 294 P HA -0.143 nan 4.420 nan 0.000 0.217 294 P C 1.409 178.717 177.300 0.013 0.000 1.150 294 P CA 1.892 64.999 63.100 0.012 0.000 0.832 294 P CB -0.023 31.686 31.700 0.014 0.000 0.787 295 A N 0.374 123.215 122.820 0.035 0.000 1.883 295 A HA -0.154 4.167 4.320 0.001 0.000 0.217 295 A C 2.519 180.134 177.584 0.053 0.000 1.186 295 A CA 2.336 54.399 52.037 0.044 0.000 0.624 295 A CB -1.544 17.504 19.000 0.081 0.000 0.822 295 A HN 0.183 nan 8.150 nan 0.000 0.444 296 S N -0.756 114.997 115.700 0.088 0.000 2.383 296 S HA -0.099 4.371 4.470 0.001 0.000 0.227 296 S C 2.072 176.722 174.600 0.084 0.000 1.026 296 S CA 1.227 59.508 58.200 0.136 0.000 0.981 296 S CB -0.269 63.077 63.200 0.244 0.000 0.818 296 S HN 0.574 nan 8.310 nan 0.000 0.472 297 R N 0.943 121.461 120.500 0.030 0.000 2.092 297 R HA -0.005 4.335 4.340 0.001 0.000 0.231 297 R C 2.334 178.632 176.300 -0.004 0.000 1.119 297 R CA 1.207 57.312 56.100 0.008 0.000 0.970 297 R CB -0.138 30.152 30.300 -0.016 0.000 0.864 297 R HN 0.142 nan 8.270 nan 0.000 0.440 298 K N 0.777 121.164 120.400 -0.021 0.000 2.062 298 K HA 0.002 4.322 4.320 0.001 0.000 0.205 298 K C 1.858 178.405 176.600 -0.088 0.000 1.051 298 K CA 1.369 57.620 56.287 -0.059 0.000 0.941 298 K CB -0.211 32.242 32.500 -0.078 0.000 0.719 298 K HN 0.109 nan 8.250 nan 0.000 0.440 299 A N 0.889 123.667 122.820 -0.070 0.000 1.892 299 A HA -0.167 4.153 4.320 0.001 0.000 0.218 299 A C 2.198 179.715 177.584 -0.112 0.000 1.188 299 A CA 1.824 53.806 52.037 -0.092 0.000 0.631 299 A CB -0.816 18.174 19.000 -0.017 0.000 0.822 299 A HN 0.337 nan 8.150 nan 0.000 0.447 300 L N -0.997 120.206 121.223 -0.033 0.000 2.093 300 L HA -0.179 4.162 4.340 0.001 0.000 0.208 300 L C 2.675 179.531 176.870 -0.022 0.000 1.085 300 L CA 1.671 56.514 54.840 0.004 0.000 0.755 300 L CB -0.481 41.653 42.059 0.125 0.000 0.904 300 L HN 0.674 nan 8.230 nan 0.000 0.435 301 E N 0.543 120.727 120.200 -0.026 0.000 2.085 301 E HA -0.266 4.084 4.350 0.001 0.000 0.194 301 E C 2.331 178.885 176.600 -0.077 0.000 0.994 301 E CA 1.270 57.649 56.400 -0.034 0.000 0.801 301 E CB 0.043 29.721 29.700 -0.036 0.000 0.743 301 E HN 0.335 nan 8.360 nan 0.000 0.453 302 R N -0.404 120.021 120.500 -0.126 0.000 2.115 302 R HA -0.010 4.330 4.340 0.001 0.000 0.230 302 R C 2.209 178.390 176.300 -0.198 0.000 1.111 302 R CA 0.970 56.976 56.100 -0.157 0.000 0.976 302 R CB -0.115 30.066 30.300 -0.198 0.000 0.870 302 R HN 0.207 nan 8.270 nan 0.000 0.445 303 A N -0.224 122.411 122.820 -0.308 0.000 2.167 303 A HA 0.126 4.447 4.320 0.001 0.000 0.214 303 A C 1.446 178.819 177.584 -0.351 0.000 1.151 303 A CA 0.912 52.611 52.037 -0.565 0.000 0.735 303 A CB -0.185 18.082 19.000 -1.221 0.000 0.802 303 A HN 0.464 nan 8.150 nan 0.000 0.467 304 G N -2.754 105.989 108.800 -0.095 0.000 2.155 304 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 304 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 304 G C -0.167 174.913 174.900 0.299 0.000 0.983 304 G CA 0.476 45.630 45.100 0.090 0.000 0.676 304 G HN 0.384 nan 8.290 nan 0.000 0.528 305 W N 0.544 121.860 121.300 0.026 0.000 2.448 305 W HA 0.728 5.389 4.660 0.001 0.000 0.339 305 W C 0.695 177.236 176.519 0.037 0.000 1.124 305 W CA -1.561 55.804 57.345 0.034 0.000 1.262 305 W CB 0.697 30.185 29.460 0.046 0.000 1.251 305 W HN 0.005 nan 8.180 nan 0.000 0.597 306 K N 1.402 121.950 120.400 0.248 0.000 2.090 306 K HA 0.326 4.646 4.320 0.001 0.000 0.249 306 K C 1.241 177.951 176.600 0.183 0.000 0.995 306 K CA -0.736 55.648 56.287 0.161 0.000 0.914 306 K CB 1.402 33.958 32.500 0.094 0.000 1.057 306 K HN 0.260 nan 8.250 nan 0.000 0.462 307 I N 1.030 121.693 120.570 0.155 0.000 2.163 307 I HA -0.244 3.926 4.170 0.001 0.000 0.243 307 I C 2.137 178.362 176.117 0.180 0.000 1.085 307 I CA 1.790 63.209 61.300 0.198 0.000 1.347 307 I CB -0.369 37.708 38.000 0.127 0.000 1.044 307 I HN 0.930 nan 8.210 nan 0.000 0.408 308 G N -0.105 108.762 108.800 0.111 0.000 2.535 308 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 308 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 308 G C 1.124 176.038 174.900 0.024 0.000 1.122 308 G CA 0.647 45.790 45.100 0.072 0.000 0.769 308 G HN 0.318 nan 8.290 nan 0.000 0.549 309 D N 0.126 120.526 120.400 -0.000 0.000 2.312 309 D HA 0.020 4.660 4.640 0.001 0.000 0.211 309 D C 1.211 177.415 176.300 -0.160 0.000 0.964 309 D CA 0.135 54.062 54.000 -0.122 0.000 0.877 309 D CB 0.107 40.767 40.800 -0.232 0.000 0.924 309 D HN 0.255 nan 8.370 nan 0.000 0.515 310 L N 1.676 122.885 121.223 -0.024 0.000 2.360 310 L HA 0.066 4.406 4.340 0.001 0.000 0.276 310 L C 1.151 178.003 176.870 -0.031 0.000 1.121 310 L CA -0.119 54.718 54.840 -0.005 0.000 0.845 310 L CB 0.951 43.086 42.059 0.127 0.000 1.143 310 L HN -0.198 nan 8.230 nan 0.000 0.452 311 D N 2.804 123.164 120.400 -0.066 0.000 2.327 311 D HA 0.152 4.793 4.640 0.001 0.000 0.205 311 D C -0.012 176.256 176.300 -0.053 0.000 0.989 311 D CA 0.711 54.677 54.000 -0.057 0.000 0.873 311 D CB 0.981 41.740 40.800 -0.068 0.000 0.955 311 D HN 0.178 nan 8.370 nan 0.000 0.515 312 L N 0.293 121.481 121.223 -0.058 0.000 2.506 312 L HA 0.344 4.684 4.340 0.001 0.000 0.257 312 L C -1.825 174.967 176.870 -0.129 0.000 0.964 312 L CA -0.689 54.100 54.840 -0.084 0.000 0.836 312 L CB 2.589 44.617 42.059 -0.053 0.000 1.384 312 L HN -0.343 nan 8.230 nan 0.000 0.410 313 V N 2.983 122.760 119.914 -0.228 0.000 2.686 313 V HA 0.569 4.689 4.120 0.001 0.000 0.306 313 V C -0.961 174.981 176.094 -0.254 0.000 1.065 313 V CA -0.666 61.420 62.300 -0.356 0.000 0.894 313 V CB 1.922 33.230 31.823 -0.859 0.000 1.004 313 V HN 0.650 nan 8.190 nan 0.000 0.424 314 E N 3.335 123.440 120.200 -0.158 0.000 2.073 314 E HA 0.654 5.005 4.350 0.001 0.000 0.269 314 E C -0.452 176.105 176.600 -0.071 0.000 0.917 314 E CA -0.250 56.097 56.400 -0.088 0.000 0.757 314 E CB 2.043 31.731 29.700 -0.021 0.000 1.111 314 E HN 0.795 nan 8.360 nan 0.000 0.410 315 A N 4.170 126.955 122.820 -0.058 0.000 2.311 315 A HA 0.317 4.637 4.320 0.001 0.000 0.306 315 A C 0.037 177.649 177.584 0.048 0.000 1.189 315 A CA -0.821 51.233 52.037 0.029 0.000 0.791 315 A CB 0.487 19.550 19.000 0.105 0.000 1.172 315 A HN 0.453 nan 8.150 nan 0.000 0.481 316 N N 1.754 120.471 118.700 0.028 0.000 2.412 316 N HA 0.051 4.791 4.740 0.001 0.000 0.254 316 N C -0.203 175.287 175.510 -0.033 0.000 1.232 316 N CA 0.642 53.677 53.050 -0.027 0.000 0.880 316 N CB 0.431 38.880 38.487 -0.064 0.000 1.076 316 N HN 0.622 nan 8.380 nan 0.000 0.458 317 E N 2.436 122.602 120.200 -0.056 0.000 2.282 317 E HA 0.256 4.606 4.350 0.001 0.000 0.247 317 E C 0.354 176.832 176.600 -0.204 0.000 1.113 317 E CA -0.477 55.908 56.400 -0.025 0.000 1.095 317 E CB 0.364 30.154 29.700 0.150 0.000 1.328 317 E HN 0.642 nan 8.360 nan 0.000 0.463 318 A N 2.375 125.021 122.820 -0.290 0.000 1.933 318 A HA -0.040 4.281 4.320 0.001 0.000 0.218 318 A C 0.318 177.390 177.584 -0.854 0.000 1.175 318 A CA 1.117 52.813 52.037 -0.569 0.000 0.628 318 A CB -0.032 18.780 19.000 -0.313 0.000 0.814 318 A HN 0.418 nan 8.150 nan 0.000 0.444 319 F N -3.981 115.954 119.950 -0.025 0.000 2.596 319 F HA 0.568 5.095 4.527 0.000 0.000 0.311 319 F C 0.995 176.738 175.800 -0.096 0.000 1.116 319 F CA -0.495 57.495 58.000 -0.016 0.000 0.957 319 F CB 1.474 40.461 39.000 -0.020 0.000 1.250 319 F HN 0.021 nan 8.300 nan 0.000 0.444 320 A N 1.715 124.584 122.820 0.082 0.000 2.042 320 A HA -0.100 4.221 4.320 0.001 0.000 0.222 320 A C 2.153 179.569 177.584 -0.282 0.000 1.167 320 A CA 2.387 54.324 52.037 -0.167 0.000 0.649 320 A CB -0.884 18.145 19.000 0.047 0.000 0.809 320 A HN 0.930 nan 8.150 nan 0.000 0.457 321 A N 0.049 122.816 122.820 -0.087 0.000 1.872 321 A HA -0.115 4.206 4.320 0.001 0.000 0.214 321 A C 2.137 179.606 177.584 -0.192 0.000 1.187 321 A CA 1.865 53.832 52.037 -0.116 0.000 0.614 321 A CB -0.543 18.422 19.000 -0.058 0.000 0.826 321 A HN 0.694 nan 8.150 nan 0.000 0.442 322 Q N -0.098 119.628 119.800 -0.123 0.000 2.172 322 Q HA 0.264 4.605 4.340 0.001 0.000 0.200 322 Q C 1.806 177.669 176.000 -0.228 0.000 0.964 322 Q CA 1.803 57.513 55.803 -0.154 0.000 0.855 322 Q CB -0.878 27.852 28.738 -0.014 0.000 0.918 322 Q HN 0.434 nan 8.270 nan 0.000 0.444 323 A N 0.817 123.477 122.820 -0.267 0.000 1.845 323 A HA -0.175 4.145 4.320 0.001 0.000 0.215 323 A C 2.385 179.718 177.584 -0.418 0.000 1.195 323 A CA 1.460 53.304 52.037 -0.322 0.000 0.616 323 A CB -1.288 17.422 19.000 -0.484 0.000 0.832 323 A HN 0.612 nan 8.150 nan 0.000 0.443 324 C N -0.900 118.013 119.300 -0.646 0.000 2.403 324 C HA -0.035 4.425 4.460 0.001 0.000 0.277 324 C C 3.304 178.045 174.990 -0.415 0.000 1.248 324 C CA 0.918 59.671 59.018 -0.443 0.000 1.762 324 C CB -1.509 26.010 27.740 -0.370 0.000 2.014 324 C HN 0.693 nan 8.230 nan 0.000 0.486 325 A N 0.155 122.620 122.820 -0.591 0.000 1.855 325 A HA -0.079 4.242 4.320 0.001 0.000 0.215 325 A C 2.310 179.347 177.584 -0.911 0.000 1.191 325 A CA 2.060 53.405 52.037 -1.153 0.000 0.613 325 A CB -0.886 17.266 19.000 -1.412 0.000 0.829 325 A HN 0.331 nan 8.150 nan 0.000 0.442 326 V N 1.170 120.789 119.914 -0.493 0.000 2.278 326 V HA -0.343 3.778 4.120 0.001 0.000 0.251 326 V C 2.391 178.346 176.094 -0.232 0.000 1.062 326 V CA 2.442 64.584 62.300 -0.264 0.000 1.038 326 V CB -1.126 30.668 31.823 -0.048 0.000 0.646 326 V HN 0.573 nan 8.190 nan 0.000 0.447 327 N N 0.047 118.692 118.700 -0.090 0.000 2.069 327 N HA -0.161 4.580 4.740 0.001 0.000 0.191 327 N C 1.819 177.242 175.510 -0.144 0.000 1.031 327 N CA 1.440 54.516 53.050 0.043 0.000 0.852 327 N CB -0.365 38.255 38.487 0.221 0.000 1.018 327 N HN 0.503 nan 8.380 nan 0.000 0.423 328 K N 0.521 120.814 120.400 -0.179 0.000 2.063 328 K HA -0.144 4.176 4.320 0.001 0.000 0.208 328 K C 1.647 178.203 176.600 -0.074 0.000 1.048 328 K CA 1.261 57.485 56.287 -0.104 0.000 0.928 328 K CB -0.146 32.299 32.500 -0.093 0.000 0.713 328 K HN 0.303 nan 8.250 nan 0.000 0.442 329 D N 0.874 121.175 120.400 -0.165 0.000 2.084 329 D HA -0.162 4.478 4.640 0.001 0.000 0.196 329 D C 1.944 178.137 176.300 -0.177 0.000 0.985 329 D CA 1.178 55.162 54.000 -0.027 0.000 0.826 329 D CB 0.079 40.877 40.800 -0.003 0.000 0.978 329 D HN 0.088 nan 8.370 nan 0.000 0.456 330 L N 0.013 120.984 121.223 -0.420 0.000 2.141 330 L HA 0.022 4.363 4.340 0.001 0.000 0.209 330 L C 1.983 178.559 176.870 -0.490 0.000 1.094 330 L CA 1.162 55.612 54.840 -0.650 0.000 0.763 330 L CB -0.267 40.907 42.059 -1.475 0.000 0.908 330 L HN 0.392 nan 8.230 nan 0.000 0.437 331 G N -1.259 107.319 108.800 -0.371 0.000 2.162 331 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 331 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 331 G C -0.062 174.839 174.900 0.001 0.000 0.976 331 G CA 0.173 45.196 45.100 -0.128 0.000 0.655 331 G HN 0.335 nan 8.290 nan 0.000 0.533 332 W N 0.658 121.978 121.300 0.034 0.000 2.137 332 W HA 0.610 5.271 4.660 0.001 0.000 0.344 332 W C 0.114 176.651 176.519 0.031 0.000 1.286 332 W CA -2.311 55.054 57.345 0.033 0.000 1.240 332 W CB 0.262 29.746 29.460 0.039 0.000 1.141 332 W HN 0.089 nan 8.180 nan 0.000 0.579 333 D N 4.053 124.630 120.400 0.294 0.000 2.412 333 D HA -0.013 4.627 4.640 0.001 0.000 0.257 333 D C -0.884 175.508 176.300 0.155 0.000 1.217 333 D CA -1.583 52.519 54.000 0.170 0.000 0.897 333 D CB 1.159 42.017 40.800 0.096 0.000 1.132 333 D HN 0.132 nan 8.370 nan 0.000 0.493 334 P HA -0.201 nan 4.420 nan 0.000 0.216 334 P C 1.279 178.598 177.300 0.032 0.000 1.150 334 P CA 1.134 64.308 63.100 0.124 0.000 0.843 334 P CB -0.068 31.707 31.700 0.126 0.000 0.787 335 S N 0.217 115.930 115.700 0.021 0.000 2.465 335 S HA -0.140 4.330 4.470 0.001 0.000 0.241 335 S C 1.892 176.472 174.600 -0.034 0.000 1.000 335 S CA 1.146 59.339 58.200 -0.011 0.000 0.964 335 S CB -1.524 61.675 63.200 -0.003 0.000 0.763 335 S HN 0.411 nan 8.310 nan 0.000 0.512 336 I N -1.480 119.064 120.570 -0.044 0.000 3.968 336 I HA 0.402 4.573 4.170 0.001 0.000 0.328 336 I C -0.301 175.730 176.117 -0.144 0.000 1.290 336 I CA -0.465 60.787 61.300 -0.080 0.000 1.163 336 I CB 0.264 38.221 38.000 -0.072 0.000 1.024 336 I HN -0.015 nan 8.210 nan 0.000 0.413 337 V N 3.642 123.461 119.914 -0.158 0.000 2.498 337 V HA 0.206 4.326 4.120 0.001 0.000 0.279 337 V C 0.118 176.146 176.094 -0.111 0.000 1.048 337 V CA -0.451 61.723 62.300 -0.209 0.000 0.967 337 V CB 0.397 32.109 31.823 -0.185 0.000 0.988 337 V HN 0.525 nan 8.190 nan 0.000 0.473 338 N N 2.349 120.990 118.700 -0.098 0.000 2.666 338 N HA -0.153 4.588 4.740 0.001 0.000 0.274 338 N C 0.903 176.384 175.510 -0.049 0.000 1.043 338 N CA 1.014 54.035 53.050 -0.049 0.000 0.782 338 N CB -0.594 37.877 38.487 -0.027 0.000 0.912 338 N HN 0.873 nan 8.380 nan 0.000 0.556 339 V N -2.279 117.609 119.914 -0.043 0.000 2.667 339 V HA -0.041 4.079 4.120 0.001 0.000 0.252 339 V C 1.264 177.330 176.094 -0.045 0.000 1.065 339 V CA 1.349 63.618 62.300 -0.051 0.000 1.083 339 V CB 0.076 31.868 31.823 -0.051 0.000 0.692 339 V HN 0.302 nan 8.190 nan 0.000 0.468 340 N N 1.604 120.303 118.700 -0.002 0.000 2.320 340 N HA 0.425 5.166 4.740 0.001 0.000 0.237 340 N C 0.839 176.436 175.510 0.144 0.000 1.129 340 N CA 0.937 54.002 53.050 0.025 0.000 0.854 340 N CB 0.590 39.098 38.487 0.035 0.000 1.083 340 N HN 0.842 nan 8.380 nan 0.000 0.504 341 G N -0.928 107.897 108.800 0.041 0.000 2.795 341 G HA2 0.059 4.019 3.960 0.001 0.000 0.664 341 G HA3 0.059 4.019 3.960 0.001 0.000 0.664 341 G C -0.134 174.784 174.900 0.030 0.000 1.381 341 G CA -0.557 44.553 45.100 0.017 0.000 0.853 341 G HN 0.507 nan 8.290 nan 0.000 0.545 342 G N -2.329 106.472 108.800 0.002 0.000 3.176 342 G HA2 0.826 4.787 3.960 0.001 0.000 0.272 342 G HA3 0.826 4.787 3.960 0.001 0.000 0.272 342 G C 1.077 175.985 174.900 0.014 0.000 1.349 342 G CA 0.961 46.069 45.100 0.014 0.000 0.953 342 G HN 2.009 nan 8.290 nan 0.000 0.559 343 A N -0.803 122.013 122.820 -0.007 0.000 2.067 343 A HA 0.100 4.420 4.320 0.001 0.000 0.219 343 A C 2.232 179.842 177.584 0.044 0.000 1.158 343 A CA 1.064 53.084 52.037 -0.030 0.000 0.661 343 A CB -0.536 18.352 19.000 -0.188 0.000 0.801 343 A HN 0.506 nan 8.150 nan 0.000 0.452 344 I N -0.544 120.059 120.570 0.055 0.000 2.335 344 I HA -0.299 3.871 4.170 0.001 0.000 0.251 344 I C 2.791 178.963 176.117 0.092 0.000 1.129 344 I CA 1.187 62.545 61.300 0.097 0.000 1.402 344 I CB -0.175 37.887 38.000 0.105 0.000 1.069 344 I HN 0.392 nan 8.210 nan 0.000 0.424 345 A N 0.384 123.229 122.820 0.040 0.000 1.911 345 A HA 0.081 4.402 4.320 0.001 0.000 0.212 345 A C 2.166 179.785 177.584 0.058 0.000 1.189 345 A CA 0.727 52.744 52.037 -0.033 0.000 0.639 345 A CB -0.382 18.600 19.000 -0.031 0.000 0.839 345 A HN 0.302 nan 8.150 nan 0.000 0.449 346 I N -1.002 119.635 120.570 0.112 0.000 2.852 346 I HA 0.244 4.415 4.170 0.001 0.000 0.264 346 I C 1.241 177.480 176.117 0.204 0.000 1.179 346 I CA 0.964 62.314 61.300 0.085 0.000 1.480 346 I CB -0.076 37.888 38.000 -0.061 0.000 1.111 346 I HN 0.500 nan 8.210 nan 0.000 0.441 347 G N 0.493 109.451 108.800 0.264 0.000 2.619 347 G HA2 -0.198 3.762 3.960 0.001 0.000 0.686 347 G HA3 -0.198 3.762 3.960 0.001 0.000 0.686 347 G C -0.895 174.025 174.900 0.034 0.000 1.256 347 G CA -0.759 44.351 45.100 0.017 0.000 0.826 347 G HN 0.315 nan 8.290 nan 0.000 0.619 348 H N 1.298 120.278 119.070 -0.150 0.000 2.488 348 H HA 0.517 5.073 4.556 0.001 0.000 0.237 348 H C -2.374 172.887 175.328 -0.112 0.000 1.395 348 H CA -1.880 54.099 56.048 -0.116 0.000 1.491 348 H CB 1.306 30.987 29.762 -0.135 0.000 1.567 348 H HN 0.444 nan 8.280 nan 0.000 0.508 349 P HA 0.106 nan 4.420 nan 0.000 0.280 349 P C 1.210 178.432 177.300 -0.129 0.000 1.386 349 P CA -0.088 62.960 63.100 -0.087 0.000 0.899 349 P CB 0.715 32.395 31.700 -0.032 0.000 1.098 350 I N 2.881 123.313 120.570 -0.230 0.000 2.053 350 I HA -0.268 3.902 4.170 0.001 0.000 0.236 350 I C 2.589 178.632 176.117 -0.122 0.000 1.038 350 I CA 2.280 63.414 61.300 -0.277 0.000 1.304 350 I CB -1.244 36.607 38.000 -0.248 0.000 1.023 350 I HN 0.344 nan 8.210 nan 0.000 0.395 351 G N -0.107 108.642 108.800 -0.085 0.000 2.470 351 G HA2 -0.127 3.834 3.960 0.001 0.000 0.220 351 G HA3 -0.127 3.834 3.960 0.001 0.000 0.220 351 G C 1.627 176.502 174.900 -0.041 0.000 1.121 351 G CA 0.844 45.912 45.100 -0.053 0.000 0.766 351 G HN 0.552 nan 8.290 nan 0.000 0.553 352 A N -0.005 122.792 122.820 -0.039 0.000 2.169 352 A HA 0.376 4.696 4.320 0.001 0.000 0.210 352 A C 2.486 180.073 177.584 0.006 0.000 1.168 352 A CA 1.290 53.313 52.037 -0.024 0.000 0.813 352 A CB -0.136 18.845 19.000 -0.032 0.000 0.861 352 A HN 0.203 nan 8.150 nan 0.000 0.481 353 S N 0.250 115.971 115.700 0.034 0.000 2.381 353 S HA -0.204 4.266 4.470 0.001 0.000 0.230 353 S C 1.996 176.637 174.600 0.068 0.000 1.052 353 S CA 1.768 60.030 58.200 0.103 0.000 1.068 353 S CB -0.537 62.814 63.200 0.252 0.000 0.918 353 S HN 0.772 nan 8.310 nan 0.000 0.448 354 G N 0.351 109.183 108.800 0.052 0.000 2.421 354 G HA2 0.126 4.087 3.960 0.001 0.000 0.217 354 G HA3 0.126 4.087 3.960 0.001 0.000 0.217 354 G C 1.435 176.349 174.900 0.024 0.000 1.143 354 G CA 0.725 45.849 45.100 0.041 0.000 0.784 354 G HN 0.588 nan 8.290 nan 0.000 0.541 355 A N 0.240 123.066 122.820 0.010 0.000 2.016 355 A HA 0.163 4.484 4.320 0.001 0.000 0.217 355 A C 2.324 179.923 177.584 0.026 0.000 1.162 355 A CA 1.165 53.206 52.037 0.008 0.000 0.662 355 A CB -0.282 18.710 19.000 -0.012 0.000 0.812 355 A HN 0.214 nan 8.150 nan 0.000 0.450 356 R N 0.848 121.363 120.500 0.024 0.000 2.062 356 R HA -0.124 4.216 4.340 0.001 0.000 0.231 356 R C 2.063 178.384 176.300 0.035 0.000 1.136 356 R CA 2.041 58.155 56.100 0.023 0.000 0.948 356 R CB -0.723 29.585 30.300 0.013 0.000 0.845 356 R HN 0.730 nan 8.270 nan 0.000 0.430 357 I N -0.706 119.884 120.570 0.034 0.000 2.614 357 I HA -0.158 4.012 4.170 0.001 0.000 0.258 357 I C 2.121 178.270 176.117 0.052 0.000 1.189 357 I CA 0.895 62.218 61.300 0.038 0.000 1.462 357 I CB -0.326 37.689 38.000 0.026 0.000 1.092 357 I HN 0.037 nan 8.210 nan 0.000 0.442 358 L N 1.994 123.247 121.223 0.051 0.000 2.056 358 L HA -0.130 4.210 4.340 0.001 0.000 0.207 358 L C 2.252 179.173 176.870 0.085 0.000 1.078 358 L CA 1.750 56.622 54.840 0.053 0.000 0.749 358 L CB -1.292 40.788 42.059 0.036 0.000 0.901 358 L HN 0.291 nan 8.230 nan 0.000 0.433 359 N N -0.972 117.800 118.700 0.119 0.000 2.025 359 N HA -0.210 4.530 4.740 0.001 0.000 0.194 359 N C 1.597 177.286 175.510 0.298 0.000 1.044 359 N CA 2.330 55.520 53.050 0.234 0.000 0.851 359 N CB -0.242 38.362 38.487 0.195 0.000 1.036 359 N HN 0.411 nan 8.380 nan 0.000 0.422 360 T N 2.249 116.920 114.554 0.195 0.000 2.653 360 T HA -0.193 4.157 4.350 0.001 0.000 0.268 360 T C 1.972 176.780 174.700 0.180 0.000 1.035 360 T CA 1.203 63.426 62.100 0.205 0.000 1.154 360 T CB -0.414 68.540 68.868 0.144 0.000 0.862 360 T HN 0.182 nan 8.240 nan 0.000 0.441 361 L N 0.445 121.737 121.223 0.114 0.000 2.056 361 L HA 0.096 4.436 4.340 0.001 0.000 0.207 361 L C 2.179 179.080 176.870 0.053 0.000 1.078 361 L CA 1.490 56.368 54.840 0.064 0.000 0.749 361 L CB -0.595 41.484 42.059 0.034 0.000 0.901 361 L HN 0.235 nan 8.230 nan 0.000 0.433 362 L N -1.419 119.827 121.223 0.039 0.000 1.994 362 L HA -0.216 4.124 4.340 0.001 0.000 0.208 362 L C 2.418 179.199 176.870 -0.149 0.000 1.071 362 L CA 1.602 56.385 54.840 -0.095 0.000 0.745 362 L CB -0.601 41.333 42.059 -0.209 0.000 0.892 362 L HN 0.210 nan 8.230 nan 0.000 0.431 363 F N -0.058 119.913 119.950 0.034 0.000 2.206 363 F HA -0.180 4.348 4.527 0.001 0.000 0.298 363 F C 2.603 178.414 175.800 0.019 0.000 1.090 363 F CA 1.288 59.306 58.000 0.031 0.000 1.323 363 F CB -0.290 38.738 39.000 0.048 0.000 1.028 363 F HN 0.065 nan 8.300 nan 0.000 0.492 364 E N 0.377 120.681 120.200 0.174 0.000 2.110 364 E HA -0.202 4.148 4.350 0.001 0.000 0.193 364 E C 2.102 178.722 176.600 0.034 0.000 0.988 364 E CA 1.362 57.810 56.400 0.081 0.000 0.804 364 E CB -0.310 29.423 29.700 0.056 0.000 0.745 364 E HN 0.353 nan 8.360 nan 0.000 0.458 365 M N -0.161 119.448 119.600 0.015 0.000 2.159 365 M HA -0.134 4.346 4.480 0.001 0.000 0.263 365 M C 2.316 178.606 176.300 -0.017 0.000 1.063 365 M CA 1.411 56.705 55.300 -0.011 0.000 1.110 365 M CB -0.098 32.490 32.600 -0.020 0.000 1.374 365 M HN 0.004 nan 8.290 nan 0.000 0.411 366 K N 0.685 121.071 120.400 -0.023 0.000 2.062 366 K HA -0.164 4.156 4.320 0.001 0.000 0.205 366 K C 2.093 178.699 176.600 0.010 0.000 1.051 366 K CA 1.301 57.575 56.287 -0.021 0.000 0.941 366 K CB 0.024 32.495 32.500 -0.048 0.000 0.719 366 K HN 0.357 nan 8.250 nan 0.000 0.440 367 R N 0.821 121.341 120.500 0.034 0.000 2.119 367 R HA -0.082 4.258 4.340 0.001 0.000 0.222 367 R C 2.016 178.321 176.300 0.007 0.000 1.088 367 R CA 1.310 57.428 56.100 0.030 0.000 0.984 367 R CB -0.314 30.012 30.300 0.044 0.000 0.884 367 R HN 0.135 nan 8.270 nan 0.000 0.447 368 R N -0.041 120.459 120.500 -0.000 0.000 2.300 368 R HA 0.223 4.563 4.340 0.001 0.000 0.199 368 R C 0.643 176.934 176.300 -0.014 0.000 0.920 368 R CA 0.592 56.686 56.100 -0.011 0.000 1.046 368 R CB 0.202 30.492 30.300 -0.017 0.000 0.984 368 R HN 0.312 nan 8.270 nan 0.000 0.493 369 G N 0.618 109.410 108.800 -0.013 0.000 2.160 369 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 369 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 369 G C 0.167 175.052 174.900 -0.025 0.000 1.022 369 G CA 0.021 45.111 45.100 -0.017 0.000 0.741 369 G HN 0.683 nan 8.290 nan 0.000 0.508 370 A N -0.483 122.322 122.820 -0.026 0.000 2.440 370 A HA 0.694 5.014 4.320 0.001 0.000 0.251 370 A C 1.368 178.930 177.584 -0.037 0.000 1.089 370 A CA 0.704 52.720 52.037 -0.035 0.000 0.779 370 A CB 0.310 19.291 19.000 -0.032 0.000 1.022 370 A HN 0.509 nan 8.150 nan 0.000 0.492 371 R N 0.982 121.447 120.500 -0.058 0.000 2.075 371 R HA 0.061 4.401 4.340 0.001 0.000 0.220 371 R C -0.068 176.191 176.300 -0.068 0.000 1.118 371 R CA 0.904 56.965 56.100 -0.066 0.000 0.986 371 R CB 0.012 30.252 30.300 -0.100 0.000 0.884 371 R HN 0.659 nan 8.270 nan 0.000 0.439 372 K N 0.153 120.479 120.400 -0.123 0.000 2.324 372 K HA 0.501 4.821 4.320 0.001 0.000 0.253 372 K C -0.710 175.903 176.600 0.022 0.000 0.932 372 K CA -0.534 55.663 56.287 -0.150 0.000 0.799 372 K CB 2.424 34.517 32.500 -0.679 0.000 1.154 372 K HN 0.128 nan 8.250 nan 0.000 0.425 373 G N 1.593 110.528 108.800 0.224 0.000 2.690 373 G HA2 0.661 4.621 3.960 0.001 0.000 0.293 373 G HA3 0.661 4.621 3.960 0.001 0.000 0.293 373 G C -2.087 172.944 174.900 0.218 0.000 1.399 373 G CA -0.631 44.562 45.100 0.156 0.000 0.890 373 G HN 0.483 nan 8.290 nan 0.000 0.485 374 L N 0.657 121.943 121.223 0.104 0.000 2.455 374 L HA 0.868 5.208 4.340 0.001 0.000 0.264 374 L C -0.496 176.392 176.870 0.029 0.000 0.968 374 L CA -0.807 54.091 54.840 0.097 0.000 0.827 374 L CB 2.091 44.233 42.059 0.139 0.000 1.317 374 L HN 0.910 nan 8.230 nan 0.000 0.407 375 A N 2.704 125.558 122.820 0.058 0.000 2.330 375 A HA 0.784 5.105 4.320 0.001 0.000 0.313 375 A C -0.713 176.919 177.584 0.080 0.000 1.124 375 A CA -0.376 51.689 52.037 0.046 0.000 0.774 375 A CB 1.779 20.806 19.000 0.046 0.000 1.198 375 A HN 0.631 nan 8.150 nan 0.000 0.465 376 T N 1.811 116.414 114.554 0.082 0.000 2.916 376 T HA 0.680 5.030 4.350 0.001 0.000 0.305 376 T C -1.639 173.120 174.700 0.098 0.000 1.119 376 T CA -0.314 61.856 62.100 0.116 0.000 1.008 376 T CB 0.552 69.526 68.868 0.177 0.000 1.129 376 T HN 0.573 nan 8.240 nan 0.000 0.480 377 L N 3.349 124.633 121.223 0.101 0.000 2.434 377 L HA 0.657 4.997 4.340 0.001 0.000 0.260 377 L C 0.402 177.332 176.870 0.100 0.000 0.983 377 L CA -0.900 53.993 54.840 0.089 0.000 0.820 377 L CB 1.726 43.839 42.059 0.090 0.000 1.361 377 L HN 0.968 nan 8.230 nan 0.000 0.410 378 C N 0.655 120.012 119.300 0.096 0.000 2.500 378 C HA 0.810 5.271 4.460 0.001 0.000 0.367 378 C C 0.089 175.154 174.990 0.125 0.000 1.283 378 C CA -0.862 58.220 59.018 0.107 0.000 2.456 378 C CB -0.024 27.782 27.740 0.109 0.000 2.457 378 C HN 0.663 nan 8.230 nan 0.000 0.632 379 I N 1.777 122.419 120.570 0.121 0.000 2.534 379 I HA 0.418 4.589 4.170 0.001 0.000 0.286 379 I C 0.898 177.086 176.117 0.118 0.000 1.094 379 I CA -0.166 61.204 61.300 0.117 0.000 1.055 379 I CB 1.403 39.466 38.000 0.106 0.000 1.225 379 I HN 1.087 nan 8.210 nan 0.000 0.435 380 G N 3.007 111.876 108.800 0.115 0.000 2.562 380 G HA2 0.346 4.306 3.960 0.001 0.000 0.233 380 G HA3 0.346 4.306 3.960 0.001 0.000 0.233 380 G C 1.031 176.006 174.900 0.125 0.000 1.266 380 G CA 0.661 45.827 45.100 0.110 0.000 0.852 380 G HN 1.228 nan 8.290 nan 0.000 0.581 381 G N -0.398 108.505 108.800 0.171 0.000 2.162 381 G HA2 0.232 4.192 3.960 0.001 0.000 0.260 381 G HA3 0.232 4.192 3.960 0.001 0.000 0.260 381 G C 1.227 176.262 174.900 0.226 0.000 0.976 381 G CA 0.931 46.209 45.100 0.295 0.000 0.655 381 G HN 2.761 nan 8.290 nan 0.000 0.533 382 G N -1.278 107.613 108.800 0.152 0.000 2.546 382 G HA2 0.096 4.057 3.960 0.001 0.000 0.285 382 G HA3 0.096 4.057 3.960 0.001 0.000 0.285 382 G C -0.110 174.845 174.900 0.092 0.000 1.105 382 G CA 0.903 46.066 45.100 0.106 0.000 1.189 382 G HN 1.268 nan 8.290 nan 0.000 0.534 383 M N -0.615 119.044 119.600 0.097 0.000 2.618 383 M HA 0.723 5.203 4.480 0.001 0.000 0.281 383 M C 0.396 176.752 176.300 0.094 0.000 1.267 383 M CA -0.337 55.018 55.300 0.091 0.000 0.845 383 M CB 2.510 35.169 32.600 0.100 0.000 1.732 383 M HN 0.639 nan 8.290 nan 0.000 0.461 384 G N 0.179 109.035 108.800 0.093 0.000 2.519 384 G HA2 0.741 4.701 3.960 0.001 0.000 0.307 384 G HA3 0.741 4.701 3.960 0.001 0.000 0.307 384 G C -2.160 172.812 174.900 0.120 0.000 1.266 384 G CA -0.677 44.482 45.100 0.099 0.000 0.970 384 G HN 0.586 nan 8.290 nan 0.000 0.481 385 V N 0.000 119.994 119.914 0.132 0.000 2.841 385 V HA 0.921 5.041 4.120 0.001 0.000 0.310 385 V C -0.607 175.585 176.094 0.163 0.000 1.090 385 V CA -0.011 62.391 62.300 0.171 0.000 0.930 385 V CB 1.659 33.590 31.823 0.179 0.000 1.014 385 V HN 1.713 nan 8.190 nan 0.000 0.425 386 A N 6.515 129.450 122.820 0.192 0.000 2.594 386 A HA 0.977 5.298 4.320 0.001 0.000 0.291 386 A C -1.141 176.562 177.584 0.198 0.000 1.105 386 A CA -0.644 51.494 52.037 0.167 0.000 0.694 386 A CB 2.204 21.288 19.000 0.139 0.000 1.291 386 A HN 1.355 nan 8.150 nan 0.000 0.410 387 M N 0.961 120.650 119.600 0.148 0.000 2.322 387 M HA 0.498 4.978 4.480 0.001 0.000 0.286 387 M C -2.039 174.306 176.300 0.074 0.000 1.111 387 M CA -0.212 55.171 55.300 0.138 0.000 0.941 387 M CB 1.617 34.292 32.600 0.126 0.000 1.671 387 M HN 0.728 nan 8.290 nan 0.000 0.470 388 C N 5.136 124.436 119.300 0.000 0.000 2.329 388 C HA 0.751 5.212 4.460 0.001 0.000 0.329 388 C C -0.518 174.447 174.990 -0.042 0.000 1.275 388 C CA -0.679 58.284 59.018 -0.092 0.000 1.726 388 C CB 0.690 28.147 27.740 -0.472 0.000 2.291 388 C HN 0.631 nan 8.230 nan 0.000 0.514 389 I N 3.013 123.668 120.570 0.141 0.000 2.478 389 I HA 0.389 4.559 4.170 0.001 0.000 0.287 389 I C -0.265 176.049 176.117 0.330 0.000 1.042 389 I CA -0.133 61.268 61.300 0.168 0.000 1.067 389 I CB 1.665 39.730 38.000 0.107 0.000 1.233 389 I HN 0.751 nan 8.210 nan 0.000 0.431 390 E N 4.322 124.691 120.200 0.282 0.000 2.171 390 E HA 0.425 4.775 4.350 0.001 0.000 0.271 390 E C -0.213 176.456 176.600 0.115 0.000 0.916 390 E CA -0.470 56.087 56.400 0.262 0.000 0.774 390 E CB 1.484 31.383 29.700 0.332 0.000 1.128 390 E HN 0.639 nan 8.360 nan 0.000 0.403 391 S N 4.970 120.708 115.700 0.062 0.000 2.572 391 S HA 0.173 4.644 4.470 0.001 0.000 0.279 391 S C 0.549 175.164 174.600 0.024 0.000 1.341 391 S CA -0.798 57.415 58.200 0.022 0.000 1.043 391 S CB 0.444 63.642 63.200 -0.003 0.000 0.887 391 S HN 0.501 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.064 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502