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 1m1t_1_D DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGANPARQA AMKAGVPQEA TAWGMNQLCG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.016 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N 2.396 116.960 114.554 0.017 0.000 3.012 2 T HA 0.548 4.898 4.350 -0.000 0.000 0.330 2 T C -3.136 171.576 174.700 0.020 0.000 1.321 2 T CA -0.943 61.168 62.100 0.019 0.000 1.067 2 T CB 1.542 70.422 68.868 0.020 0.000 1.235 2 T HN 0.541 nan 8.240 nan 0.000 0.479 3 P HA 0.107 nan 4.420 nan 0.000 0.247 3 P C -0.716 176.598 177.300 0.024 0.000 1.147 3 P CA 0.253 63.367 63.100 0.023 0.000 0.964 3 P CB -0.181 31.536 31.700 0.028 0.000 0.944 4 S N 4.730 120.442 115.700 0.021 0.000 2.498 4 S HA 0.440 4.910 4.470 -0.000 0.000 0.324 4 S C -0.295 174.316 174.600 0.017 0.000 1.071 4 S CA -0.798 57.415 58.200 0.022 0.000 1.113 4 S CB -0.011 63.203 63.200 0.023 0.000 0.976 4 S HN 0.113 nan 8.310 nan 0.000 0.462 5 I N 6.262 126.841 120.570 0.016 0.000 2.362 5 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 5 I C 0.163 176.283 176.117 0.005 0.000 0.994 5 I CA -0.863 60.442 61.300 0.008 0.000 1.158 5 I CB 1.170 39.172 38.000 0.004 0.000 1.315 5 I HN 0.539 nan 8.210 nan 0.000 0.451 6 V N 4.989 124.904 119.914 0.001 0.000 2.715 6 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 6 V C -0.093 175.994 176.094 -0.012 0.000 1.054 6 V CA -0.854 61.444 62.300 -0.003 0.000 0.928 6 V CB 2.312 34.134 31.823 -0.001 0.000 1.007 6 V HN 0.472 nan 8.190 nan 0.000 0.437 7 I N 3.965 124.523 120.570 -0.020 0.000 2.363 7 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 7 I C 1.425 177.521 176.117 -0.035 0.000 1.075 7 I CA 0.196 61.478 61.300 -0.030 0.000 1.333 7 I CB 1.329 39.304 38.000 -0.042 0.000 1.415 7 I HN 0.929 nan 8.210 nan 0.000 0.502 8 A N 5.203 128.009 122.820 -0.023 0.000 1.874 8 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 8 A C 1.041 178.612 177.584 -0.022 0.000 1.189 8 A CA 1.234 53.260 52.037 -0.018 0.000 0.615 8 A CB -0.034 18.963 19.000 -0.005 0.000 0.830 8 A HN 0.714 nan 8.150 nan 0.000 0.443 9 S N -3.131 112.564 115.700 -0.008 0.000 2.638 9 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 9 S C -0.709 173.917 174.600 0.044 0.000 1.157 9 S CA -0.106 58.104 58.200 0.018 0.000 0.826 9 S CB 1.486 64.717 63.200 0.052 0.000 1.139 9 S HN 1.683 nan 8.310 nan 0.000 0.474 10 A N -0.090 122.816 122.820 0.142 0.000 2.589 10 A HA 0.986 5.306 4.320 -0.000 0.000 0.296 10 A C -0.726 177.064 177.584 0.343 0.000 1.062 10 A CA -0.364 51.807 52.037 0.224 0.000 0.686 10 A CB 1.022 20.147 19.000 0.209 0.000 1.282 10 A HN 2.286 nan 8.150 nan 0.000 0.404 11 A N 1.167 124.107 122.820 0.200 0.000 2.605 11 A HA 0.924 5.244 4.320 -0.000 0.000 0.294 11 A C -0.747 176.870 177.584 0.054 0.000 1.062 11 A CA -0.251 51.847 52.037 0.101 0.000 0.682 11 A CB 1.332 20.371 19.000 0.065 0.000 1.278 11 A HN 2.063 nan 8.150 nan 0.000 0.410 12 R N -0.230 120.277 120.500 0.012 0.000 2.626 12 R HA 0.735 5.075 4.340 -0.000 0.000 0.274 12 R C -0.199 176.098 176.300 -0.006 0.000 1.031 12 R CA 0.059 56.160 56.100 0.002 0.000 0.898 12 R CB 1.174 31.484 30.300 0.016 0.000 1.222 12 R HN 0.967 nan 8.270 nan 0.000 0.455 13 T N 0.086 114.625 114.554 -0.025 0.000 2.748 13 T HA 0.464 4.814 4.350 -0.000 0.000 0.304 13 T C 0.837 175.567 174.700 0.050 0.000 1.041 13 T CA -0.260 61.838 62.100 -0.004 0.000 1.033 13 T CB 0.760 69.527 68.868 -0.168 0.000 0.995 13 T HN 0.793 nan 8.240 nan 0.000 0.536 14 A N 1.121 124.027 122.820 0.142 0.000 2.466 14 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 14 A C 0.374 178.081 177.584 0.205 0.000 1.074 14 A CA -0.730 51.382 52.037 0.125 0.000 0.774 14 A CB -0.138 18.940 19.000 0.130 0.000 1.015 14 A HN 0.851 nan 8.150 nan 0.000 0.498 15 V N 2.030 121.991 119.914 0.080 0.000 2.488 15 V HA 0.463 4.583 4.120 -0.000 0.000 0.277 15 V C 1.166 177.294 176.094 0.057 0.000 1.046 15 V CA 0.263 62.620 62.300 0.095 0.000 0.986 15 V CB 0.805 32.637 31.823 0.016 0.000 0.989 15 V HN 1.082 nan 8.190 nan 0.000 0.475 16 G N 3.320 112.169 108.800 0.082 0.000 2.425 16 G HA2 0.459 4.419 3.960 -0.000 0.000 0.302 16 G HA3 0.459 4.419 3.960 -0.000 0.000 0.302 16 G C -0.080 174.792 174.900 -0.046 0.000 1.159 16 G CA -0.362 44.641 45.100 -0.161 0.000 0.865 16 G HN 0.660 nan 8.290 nan 0.000 0.515 17 S N 0.072 115.749 115.700 -0.039 0.000 2.592 17 S HA 0.257 4.727 4.470 -0.000 0.000 0.271 17 S C -0.096 174.543 174.600 0.066 0.000 1.326 17 S CA -0.421 57.811 58.200 0.054 0.000 1.024 17 S CB 0.848 64.138 63.200 0.151 0.000 0.921 17 S HN 0.433 nan 8.310 nan 0.000 0.527 18 F N 3.474 123.380 119.950 -0.073 0.000 2.608 18 F HA 0.008 4.535 4.527 -0.000 0.000 0.380 18 F C 1.107 176.901 175.800 -0.010 0.000 1.083 18 F CA -0.008 57.966 58.000 -0.043 0.000 1.266 18 F CB -0.384 38.591 39.000 -0.041 0.000 1.076 18 F HN 0.648 nan 8.300 nan 0.000 0.574 19 N N 2.614 120.989 118.700 -0.543 0.000 2.708 19 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 19 N C 0.263 175.665 175.510 -0.181 0.000 1.097 19 N CA 0.995 53.795 53.050 -0.417 0.000 0.710 19 N CB -1.312 36.880 38.487 -0.490 0.000 1.032 19 N HN 0.853 nan 8.380 nan 0.000 0.551 20 G N -0.651 108.072 108.800 -0.128 0.000 3.414 20 G HA2 0.592 4.552 3.960 -0.000 0.000 0.196 20 G HA3 0.592 4.552 3.960 -0.000 0.000 0.196 20 G C 1.078 175.894 174.900 -0.141 0.000 1.486 20 G CA 0.442 45.478 45.100 -0.106 0.000 0.811 20 G HN 0.285 nan 8.290 nan 0.000 0.704 21 A N -0.365 122.301 122.820 -0.257 0.000 1.917 21 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 21 A C 1.393 178.818 177.584 -0.264 0.000 1.182 21 A CA 1.585 53.394 52.037 -0.380 0.000 0.633 21 A CB -0.535 18.032 19.000 -0.721 0.000 0.819 21 A HN 0.375 nan 8.150 nan 0.000 0.448 22 F N -0.981 118.945 119.950 -0.040 0.000 2.850 22 F HA 0.540 5.067 4.527 -0.000 0.000 0.306 22 F C 1.794 177.547 175.800 -0.080 0.000 1.162 22 F CA -0.840 57.116 58.000 -0.073 0.000 1.327 22 F CB -0.851 38.060 39.000 -0.149 0.000 0.953 22 F HN 0.208 nan 8.300 nan 0.000 0.507 23 A N 0.402 123.248 122.820 0.043 0.000 1.940 23 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 23 A C 1.835 179.406 177.584 -0.022 0.000 1.176 23 A CA 1.719 53.732 52.037 -0.041 0.000 0.631 23 A CB -0.281 18.674 19.000 -0.076 0.000 0.814 23 A HN 0.392 nan 8.150 nan 0.000 0.446 24 N N -0.566 118.145 118.700 0.019 0.000 2.238 24 N HA 0.067 4.807 4.740 -0.000 0.000 0.235 24 N C -0.871 174.657 175.510 0.030 0.000 1.209 24 N CA 0.105 53.165 53.050 0.018 0.000 0.879 24 N CB 0.786 39.283 38.487 0.016 0.000 1.136 24 N HN 0.214 nan 8.380 nan 0.000 0.517 25 T N 2.966 117.541 114.554 0.036 0.000 2.728 25 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 25 T C -2.445 172.199 174.700 -0.093 0.000 0.940 25 T CA -1.182 60.907 62.100 -0.018 0.000 1.013 25 T CB 1.679 70.508 68.868 -0.065 0.000 0.912 25 T HN 0.012 nan 8.240 nan 0.000 0.484 26 P HA 0.242 nan 4.420 nan 0.000 0.272 26 P C 0.607 177.777 177.300 -0.216 0.000 1.223 26 P CA -0.374 62.655 63.100 -0.120 0.000 0.784 26 P CB 0.522 32.171 31.700 -0.086 0.000 0.923 27 A N 2.775 125.525 122.820 -0.117 0.000 1.908 27 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 27 A C 1.952 179.444 177.584 -0.152 0.000 1.181 27 A CA 1.827 53.781 52.037 -0.139 0.000 0.627 27 A CB -1.783 17.181 19.000 -0.060 0.000 0.818 27 A HN 0.815 nan 8.150 nan 0.000 0.445 28 H N -0.851 118.172 119.070 -0.078 0.000 2.491 28 H HA 0.003 4.559 4.556 -0.000 0.000 0.290 28 H C 1.455 176.757 175.328 -0.043 0.000 1.050 28 H CA 1.332 57.346 56.048 -0.057 0.000 1.309 28 H CB -0.313 29.430 29.762 -0.030 0.000 1.392 28 H HN 0.642 nan 8.280 nan 0.000 0.554 29 E N 1.019 120.900 120.200 -0.530 0.000 2.072 29 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 29 E C 2.596 179.131 176.600 -0.108 0.000 0.982 29 E CA 0.797 57.044 56.400 -0.253 0.000 0.803 29 E CB 0.126 29.701 29.700 -0.208 0.000 0.755 29 E HN 0.434 nan 8.360 nan 0.000 0.453 30 L N 0.470 121.451 121.223 -0.404 0.000 2.083 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 30 L C 2.587 179.315 176.870 -0.237 0.000 1.083 30 L CA 1.219 55.722 54.840 -0.563 0.000 0.752 30 L CB -0.670 40.965 42.059 -0.707 0.000 0.899 30 L HN 0.213 nan 8.230 nan 0.000 0.433 31 G N -0.375 108.333 108.800 -0.154 0.000 2.402 31 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 31 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 31 G C 1.801 176.687 174.900 -0.023 0.000 1.162 31 G CA 0.731 45.785 45.100 -0.076 0.000 0.777 31 G HN 0.442 nan 8.290 nan 0.000 0.539 32 A N 0.384 123.211 122.820 0.011 0.000 1.933 32 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 32 A C 2.517 180.128 177.584 0.044 0.000 1.175 32 A CA 2.459 54.520 52.037 0.040 0.000 0.628 32 A CB -0.928 18.114 19.000 0.070 0.000 0.814 32 A HN 0.296 nan 8.150 nan 0.000 0.444 33 T N -0.619 113.980 114.554 0.075 0.000 2.746 33 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 33 T C 1.835 176.565 174.700 0.050 0.000 1.039 33 T CA 1.495 63.652 62.100 0.094 0.000 1.142 33 T CB -0.326 68.688 68.868 0.244 0.000 0.866 33 T HN 0.148 nan 8.240 nan 0.000 0.444 34 V N 1.105 121.032 119.914 0.022 0.000 2.427 34 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 34 V C 2.322 178.422 176.094 0.010 0.000 1.051 34 V CA 1.257 63.561 62.300 0.007 0.000 1.048 34 V CB -0.480 31.329 31.823 -0.022 0.000 0.666 34 V HN 0.477 nan 8.190 nan 0.000 0.456 35 I N -0.388 120.184 120.570 0.003 0.000 2.226 35 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 35 I C 2.540 178.664 176.117 0.012 0.000 1.100 35 I CA 1.513 62.815 61.300 0.002 0.000 1.374 35 I CB -0.393 37.605 38.000 -0.003 0.000 1.057 35 I HN 0.208 nan 8.210 nan 0.000 0.413 36 S N 0.449 116.159 115.700 0.017 0.000 2.399 36 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 36 S C 2.156 176.768 174.600 0.021 0.000 1.022 36 S CA 1.299 59.510 58.200 0.017 0.000 0.983 36 S CB -0.218 62.992 63.200 0.017 0.000 0.803 36 S HN 0.546 nan 8.310 nan 0.000 0.480 37 A N 1.154 123.990 122.820 0.026 0.000 1.930 37 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 37 A C 2.385 179.995 177.584 0.043 0.000 1.176 37 A CA 1.252 53.309 52.037 0.033 0.000 0.632 37 A CB -0.851 18.169 19.000 0.034 0.000 0.819 37 A HN 0.488 nan 8.150 nan 0.000 0.445 38 V N -1.814 118.125 119.914 0.041 0.000 2.295 38 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 38 V C 2.159 178.275 176.094 0.037 0.000 1.049 38 V CA 1.842 64.170 62.300 0.047 0.000 1.024 38 V CB -1.125 30.719 31.823 0.035 0.000 0.648 38 V HN 0.242 nan 8.190 nan 0.000 0.447 39 L N 0.809 122.047 121.223 0.025 0.000 1.989 39 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 39 L C 2.784 179.668 176.870 0.023 0.000 1.071 39 L CA 2.293 57.146 54.840 0.020 0.000 0.749 39 L CB -1.665 40.403 42.059 0.015 0.000 0.890 39 L HN 0.460 nan 8.230 nan 0.000 0.431 40 E N -0.723 119.492 120.200 0.025 0.000 2.058 40 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 40 E C 2.312 178.931 176.600 0.032 0.000 0.997 40 E CA 1.416 57.831 56.400 0.025 0.000 0.801 40 E CB -0.113 29.601 29.700 0.023 0.000 0.746 40 E HN 0.405 nan 8.360 nan 0.000 0.450 41 R N -0.037 120.490 120.500 0.044 0.000 2.148 41 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 41 R C 2.137 178.467 176.300 0.050 0.000 1.088 41 R CA 0.974 57.110 56.100 0.059 0.000 0.985 41 R CB -0.045 30.311 30.300 0.094 0.000 0.880 41 R HN 0.096 nan 8.270 nan 0.000 0.451 42 A N 0.054 122.898 122.820 0.039 0.000 1.975 42 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 42 A C 1.436 179.033 177.584 0.021 0.000 1.170 42 A CA 0.898 52.951 52.037 0.027 0.000 0.656 42 A CB -0.124 18.889 19.000 0.022 0.000 0.821 42 A HN 0.386 nan 8.150 nan 0.000 0.449 43 G N -1.251 107.562 108.800 0.021 0.000 2.248 43 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.252 43 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.252 43 G C -0.219 174.689 174.900 0.013 0.000 1.085 43 G CA 0.063 45.173 45.100 0.016 0.000 0.845 43 G HN 0.918 nan 8.290 nan 0.000 0.494 44 V N 0.340 120.262 119.914 0.014 0.000 2.495 44 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 44 V C 0.810 176.910 176.094 0.011 0.000 1.031 44 V CA -0.413 61.894 62.300 0.011 0.000 0.871 44 V CB 1.710 33.540 31.823 0.011 0.000 0.988 44 V HN 1.260 nan 8.190 nan 0.000 0.432 45 A N 3.607 126.433 122.820 0.009 0.000 2.440 45 A HA 0.613 4.933 4.320 -0.000 0.000 0.251 45 A C 1.532 179.121 177.584 0.009 0.000 1.089 45 A CA 0.385 52.427 52.037 0.009 0.000 0.779 45 A CB 0.616 19.621 19.000 0.008 0.000 1.022 45 A HN 1.416 nan 8.150 nan 0.000 0.492 46 A N 2.634 125.459 122.820 0.009 0.000 1.986 46 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 46 A C 2.102 179.691 177.584 0.009 0.000 1.171 46 A CA 2.256 54.298 52.037 0.009 0.000 0.640 46 A CB -0.967 18.038 19.000 0.009 0.000 0.811 46 A HN 1.429 nan 8.150 nan 0.000 0.451 47 G N -0.722 108.083 108.800 0.009 0.000 2.534 47 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 47 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 47 G C 1.253 176.159 174.900 0.010 0.000 1.128 47 G CA 0.725 45.830 45.100 0.009 0.000 0.784 47 G HN 0.708 nan 8.290 nan 0.000 0.542 48 E N 0.025 120.231 120.200 0.009 0.000 2.358 48 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 48 E C 0.439 177.045 176.600 0.010 0.000 1.010 48 E CA -0.221 56.184 56.400 0.009 0.000 0.856 48 E CB 0.266 29.971 29.700 0.009 0.000 0.795 48 E HN 0.201 nan 8.360 nan 0.000 0.504 49 V N 2.670 122.590 119.914 0.010 0.000 2.599 49 V HA -0.084 4.036 4.120 -0.000 0.000 0.300 49 V C 0.922 177.025 176.094 0.015 0.000 1.034 49 V CA 0.570 62.876 62.300 0.010 0.000 1.115 49 V CB 0.765 32.592 31.823 0.006 0.000 0.934 49 V HN 0.182 nan 8.190 nan 0.000 0.485 50 N N 2.746 121.457 118.700 0.019 0.000 2.278 50 N HA 0.085 4.825 4.740 -0.000 0.000 0.181 50 N C 0.451 175.986 175.510 0.042 0.000 1.023 50 N CA 0.462 53.530 53.050 0.029 0.000 0.862 50 N CB 0.461 38.967 38.487 0.032 0.000 1.003 50 N HN 0.830 nan 8.380 nan 0.000 0.431 51 E N -0.138 120.087 120.200 0.043 0.000 2.372 51 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 51 E C -1.912 174.691 176.600 0.005 0.000 0.946 51 E CA -0.582 55.855 56.400 0.063 0.000 0.769 51 E CB 1.962 31.744 29.700 0.136 0.000 1.230 51 E HN -0.260 nan 8.360 nan 0.000 0.442 52 V N 4.496 124.391 119.914 -0.032 0.000 2.448 52 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 52 V C -0.403 175.510 176.094 -0.301 0.000 1.025 52 V CA -0.578 61.651 62.300 -0.119 0.000 0.859 52 V CB 1.398 33.174 31.823 -0.078 0.000 0.988 52 V HN 0.546 nan 8.190 nan 0.000 0.431 53 I N 6.083 126.418 120.570 -0.393 0.000 2.439 53 I HA 0.485 4.655 4.170 -0.000 0.000 0.283 53 I C -0.891 174.950 176.117 -0.459 0.000 1.023 53 I CA -0.203 60.675 61.300 -0.704 0.000 1.100 53 I CB 1.532 39.052 38.000 -0.800 0.000 1.238 53 I HN 0.333 nan 8.210 nan 0.000 0.445 54 L N 5.707 126.679 121.223 -0.419 0.000 2.372 54 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 54 L C 0.746 177.491 176.870 -0.208 0.000 0.989 54 L CA -0.648 54.046 54.840 -0.243 0.000 0.841 54 L CB 1.816 43.779 42.059 -0.160 0.000 1.225 54 L HN 0.679 nan 8.230 nan 0.000 0.414 55 G N 2.256 110.954 108.800 -0.169 0.000 2.484 55 G HA2 0.281 4.241 3.960 -0.000 0.000 0.235 55 G HA3 0.281 4.241 3.960 -0.000 0.000 0.235 55 G C -0.615 174.238 174.900 -0.079 0.000 1.282 55 G CA 0.138 45.174 45.100 -0.107 0.000 0.857 55 G HN 0.665 nan 8.290 nan 0.000 0.571 56 Q N 0.835 120.604 119.800 -0.052 0.000 2.520 56 Q HA 0.170 4.510 4.340 -0.000 0.000 0.237 56 Q C -0.492 175.493 176.000 -0.026 0.000 0.875 56 Q CA -0.684 55.094 55.803 -0.042 0.000 1.028 56 Q CB 1.368 30.085 28.738 -0.036 0.000 1.534 56 Q HN 0.318 nan 8.270 nan 0.000 0.471 57 V N 4.015 123.909 119.914 -0.033 0.000 2.992 57 V HA 0.111 4.231 4.120 -0.000 0.000 0.250 57 V C 0.630 176.712 176.094 -0.020 0.000 1.090 57 V CA 0.755 63.039 62.300 -0.025 0.000 1.101 57 V CB 0.224 32.022 31.823 -0.040 0.000 0.743 57 V HN 0.662 nan 8.190 nan 0.000 0.468 58 L N 2.104 123.315 121.223 -0.020 0.000 2.594 58 L HA 0.338 4.678 4.340 -0.000 0.000 0.245 58 L C -1.936 174.935 176.870 0.002 0.000 1.460 58 L CA -0.670 54.164 54.840 -0.010 0.000 0.865 58 L CB 1.465 43.517 42.059 -0.013 0.000 1.131 58 L HN 0.129 nan 8.230 nan 0.000 0.506 59 P HA 0.095 nan 4.420 nan 0.000 0.261 59 P C 0.669 177.982 177.300 0.021 0.000 1.268 59 P CA 0.033 63.142 63.100 0.015 0.000 0.833 59 P CB 0.493 32.201 31.700 0.014 0.000 1.231 60 A N 0.877 123.709 122.820 0.020 0.000 2.580 60 A HA 0.356 4.676 4.320 -0.000 0.000 0.244 60 A C 1.645 179.248 177.584 0.032 0.000 1.045 60 A CA 0.960 53.012 52.037 0.025 0.000 0.761 60 A CB -1.306 17.709 19.000 0.025 0.000 0.962 60 A HN 0.402 nan 8.150 nan 0.000 0.512 61 G N 1.677 110.496 108.800 0.032 0.000 2.212 61 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.266 61 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.266 61 G C 0.815 175.737 174.900 0.037 0.000 0.978 61 G CA 0.997 46.118 45.100 0.035 0.000 0.632 61 G HN 1.001 nan 8.290 nan 0.000 0.537 62 E N 0.433 120.656 120.200 0.039 0.000 2.418 62 E HA 0.382 4.732 4.350 -0.000 0.000 0.197 62 E C 1.448 178.061 176.600 0.022 0.000 1.026 62 E CA 1.241 57.674 56.400 0.054 0.000 0.862 62 E CB -0.205 29.538 29.700 0.072 0.000 0.799 62 E HN 1.841 nan 8.360 nan 0.000 0.518 63 G N -0.216 108.589 108.800 0.008 0.000 2.661 63 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.685 63 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.685 63 G C -0.339 174.547 174.900 -0.023 0.000 1.298 63 G CA -0.622 44.471 45.100 -0.012 0.000 0.855 63 G HN 0.486 nan 8.290 nan 0.000 0.560 64 A N 0.465 123.270 122.820 -0.025 0.000 2.561 64 A HA 0.457 4.777 4.320 -0.000 0.000 0.251 64 A C 1.255 178.821 177.584 -0.029 0.000 1.062 64 A CA 1.555 53.580 52.037 -0.019 0.000 0.761 64 A CB -0.292 18.698 19.000 -0.016 0.000 0.986 64 A HN 2.567 nan 8.150 nan 0.000 0.510 65 N N 2.157 120.852 118.700 -0.007 0.000 2.629 65 N HA -0.135 4.605 4.740 -0.000 0.000 0.278 65 N C -1.823 173.672 175.510 -0.026 0.000 1.102 65 N CA 0.824 53.876 53.050 0.003 0.000 0.759 65 N CB -0.457 38.043 38.487 0.023 0.000 0.911 65 N HN 0.401 nan 8.380 nan 0.000 0.553 66 P HA -0.153 nan 4.420 nan 0.000 0.218 66 P C 1.125 178.412 177.300 -0.021 0.000 1.146 66 P CA 2.045 65.117 63.100 -0.046 0.000 0.813 66 P CB 0.022 31.729 31.700 0.012 0.000 0.778 67 A N -0.258 122.552 122.820 -0.016 0.000 1.902 67 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 67 A C 2.390 179.961 177.584 -0.022 0.000 1.181 67 A CA 1.860 53.878 52.037 -0.033 0.000 0.623 67 A CB -1.052 17.906 19.000 -0.069 0.000 0.818 67 A HN 0.005 nan 8.150 nan 0.000 0.443 68 R N 0.216 120.711 120.500 -0.008 0.000 2.091 68 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 68 R C 2.184 178.466 176.300 -0.030 0.000 1.136 68 R CA 2.251 58.348 56.100 -0.006 0.000 0.959 68 R CB -0.679 29.624 30.300 0.005 0.000 0.856 68 R HN 0.711 nan 8.270 nan 0.000 0.437 69 Q N -0.794 118.960 119.800 -0.078 0.000 2.079 69 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 69 Q C 2.125 178.125 176.000 -0.000 0.000 0.974 69 Q CA 1.509 57.225 55.803 -0.145 0.000 0.840 69 Q CB -0.202 28.238 28.738 -0.496 0.000 0.898 69 Q HN 0.455 nan 8.270 nan 0.000 0.430 70 A N 1.298 124.152 122.820 0.057 0.000 1.902 70 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 70 A C 2.298 179.912 177.584 0.050 0.000 1.181 70 A CA 1.681 53.778 52.037 0.100 0.000 0.623 70 A CB -0.747 18.285 19.000 0.053 0.000 0.818 70 A HN 0.395 nan 8.150 nan 0.000 0.443 71 A N -0.934 121.898 122.820 0.019 0.000 1.873 71 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 71 A C 2.219 179.813 177.584 0.018 0.000 1.186 71 A CA 1.829 53.872 52.037 0.010 0.000 0.616 71 A CB -0.464 18.537 19.000 0.001 0.000 0.823 71 A HN 0.419 nan 8.150 nan 0.000 0.442 72 M N -0.312 119.297 119.600 0.016 0.000 2.086 72 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 72 M C 2.168 178.485 176.300 0.028 0.000 1.067 72 M CA 1.938 57.247 55.300 0.016 0.000 1.116 72 M CB -1.114 31.488 32.600 0.005 0.000 1.348 72 M HN 0.535 nan 8.290 nan 0.000 0.407 73 K N 0.298 120.728 120.400 0.050 0.000 2.152 73 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 73 K C 1.681 178.308 176.600 0.046 0.000 1.048 73 K CA 1.476 57.802 56.287 0.065 0.000 0.933 73 K CB -0.018 32.558 32.500 0.125 0.000 0.721 73 K HN 0.271 nan 8.250 nan 0.000 0.447 74 A N -0.042 122.803 122.820 0.041 0.000 2.209 74 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 74 A C 1.397 178.992 177.584 0.019 0.000 1.158 74 A CA 1.077 53.131 52.037 0.028 0.000 0.742 74 A CB -0.430 18.584 19.000 0.024 0.000 0.790 74 A HN 0.588 nan 8.150 nan 0.000 0.472 75 G N -1.842 106.969 108.800 0.018 0.000 2.175 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 75 G C 0.226 175.133 174.900 0.012 0.000 0.982 75 G CA 0.062 45.170 45.100 0.013 0.000 0.641 75 G HN 0.791 nan 8.290 nan 0.000 0.527 76 V N 2.818 122.739 119.914 0.012 0.000 2.529 76 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 76 V C -0.817 175.284 176.094 0.012 0.000 1.028 76 V CA -0.571 61.736 62.300 0.011 0.000 1.074 76 V CB 0.799 32.628 31.823 0.009 0.000 0.958 76 V HN 0.225 nan 8.190 nan 0.000 0.481 77 P HA 0.068 nan 4.420 nan 0.000 0.271 77 P C 0.688 177.995 177.300 0.012 0.000 1.244 77 P CA -0.354 62.753 63.100 0.011 0.000 0.793 77 P CB 0.360 32.066 31.700 0.010 0.000 0.984 78 Q N 0.163 119.970 119.800 0.011 0.000 2.224 78 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 78 Q C 1.717 177.725 176.000 0.013 0.000 0.970 78 Q CA 1.394 57.203 55.803 0.011 0.000 0.865 78 Q CB -0.521 28.221 28.738 0.008 0.000 0.922 78 Q HN 0.490 nan 8.270 nan 0.000 0.445 79 E N 1.139 121.347 120.200 0.013 0.000 2.153 79 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 79 E C 0.428 177.040 176.600 0.020 0.000 0.988 79 E CA 0.592 57.001 56.400 0.014 0.000 0.811 79 E CB -0.004 29.704 29.700 0.012 0.000 0.746 79 E HN 0.508 nan 8.360 nan 0.000 0.466 80 A N 0.359 123.192 122.820 0.022 0.000 2.346 80 A HA 0.256 4.576 4.320 -0.000 0.000 0.255 80 A C 0.436 178.045 177.584 0.042 0.000 1.113 80 A CA 0.313 52.368 52.037 0.030 0.000 0.798 80 A CB 0.332 19.348 19.000 0.026 0.000 1.073 80 A HN 0.313 nan 8.150 nan 0.000 0.502 81 T N -2.799 111.793 114.554 0.063 0.000 2.930 81 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 81 T C -0.526 174.249 174.700 0.124 0.000 1.052 81 T CA -0.094 62.064 62.100 0.097 0.000 1.017 81 T CB 1.776 70.714 68.868 0.117 0.000 1.137 81 T HN 2.044 nan 8.240 nan 0.000 0.511 82 A N 1.547 124.468 122.820 0.169 0.000 2.547 82 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 82 A C -1.627 176.121 177.584 0.274 0.000 1.056 82 A CA -1.066 51.052 52.037 0.136 0.000 0.688 82 A CB 1.385 20.407 19.000 0.037 0.000 1.282 82 A HN 1.137 nan 8.150 nan 0.000 0.400 83 W N 0.953 122.243 121.300 -0.016 0.000 3.146 83 W HA 0.706 5.365 4.660 -0.000 0.000 0.319 83 W C -0.309 176.199 176.519 -0.017 0.000 1.258 83 W CA -0.898 56.437 57.345 -0.017 0.000 1.189 83 W CB 0.904 30.354 29.460 -0.017 0.000 1.412 83 W HN 1.218 nan 8.180 nan 0.000 0.567 84 G N 1.564 110.458 108.800 0.156 0.000 2.412 84 G HA2 0.748 4.708 3.960 -0.000 0.000 0.318 84 G HA3 0.748 4.708 3.960 -0.000 0.000 0.318 84 G C -1.101 173.885 174.900 0.144 0.000 1.146 84 G CA -0.944 44.170 45.100 0.023 0.000 0.882 84 G HN 0.554 nan 8.290 nan 0.000 0.501 85 M N -0.076 119.534 119.600 0.016 0.000 2.484 85 M HA 0.572 5.052 4.480 -0.000 0.000 0.289 85 M C -1.373 174.948 176.300 0.035 0.000 1.206 85 M CA -1.381 53.977 55.300 0.096 0.000 0.892 85 M CB 2.244 34.945 32.600 0.168 0.000 1.712 85 M HN 0.288 nan 8.290 nan 0.000 0.462 86 N N 1.517 120.253 118.700 0.060 0.000 2.569 86 N HA 0.318 5.058 4.740 -0.000 0.000 0.254 86 N C -1.518 174.025 175.510 0.054 0.000 1.004 86 N CA -0.063 53.011 53.050 0.040 0.000 0.904 86 N CB 1.412 39.919 38.487 0.034 0.000 1.165 86 N HN 0.956 nan 8.380 nan 0.000 0.513 87 Q N 5.412 125.243 119.800 0.051 0.000 2.302 87 Q HA 0.315 4.654 4.340 -0.000 0.000 0.332 87 Q C 0.564 176.600 176.000 0.060 0.000 0.913 87 Q CA -0.319 55.523 55.803 0.066 0.000 1.098 87 Q CB -0.108 28.676 28.738 0.076 0.000 1.236 87 Q HN 0.760 nan 8.270 nan 0.000 0.436 88 L N -1.639 119.611 121.223 0.045 0.000 5.334 88 L HA -0.557 3.783 4.340 -0.000 0.000 0.053 88 L C 1.443 178.332 176.870 0.032 0.000 2.649 88 L CA 1.828 56.688 54.840 0.034 0.000 1.695 88 L CB -1.520 40.571 42.059 0.052 0.000 2.744 88 L HN 0.535 nan 8.230 nan 0.000 0.899 89 C N -0.234 119.103 119.300 0.063 0.000 2.437 89 C HA 0.030 4.490 4.460 -0.000 0.000 0.283 89 C C 2.251 177.305 174.990 0.106 0.000 1.424 89 C CA 0.338 59.415 59.018 0.097 0.000 1.782 89 C CB -1.686 26.174 27.740 0.200 0.000 1.833 89 C HN 0.842 nan 8.230 nan 0.000 0.532 90 G N 0.464 109.317 108.800 0.087 0.000 2.880 90 G HA2 0.010 3.970 3.960 -0.000 0.000 0.209 90 G HA3 0.010 3.970 3.960 -0.000 0.000 0.209 90 G C 1.568 176.495 174.900 0.046 0.000 1.157 90 G CA 0.607 45.755 45.100 0.080 0.000 0.779 90 G HN 0.509 nan 8.290 nan 0.000 0.539 91 S N 0.890 116.605 115.700 0.026 0.000 2.372 91 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 91 S C 2.499 177.079 174.600 -0.034 0.000 1.044 91 S CA 1.475 59.673 58.200 -0.004 0.000 1.050 91 S CB -0.489 62.702 63.200 -0.016 0.000 0.901 91 S HN 0.509 nan 8.310 nan 0.000 0.447 92 G N 0.570 109.353 108.800 -0.027 0.000 2.443 92 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 92 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 92 G C 1.326 176.206 174.900 -0.034 0.000 1.131 92 G CA 0.595 45.671 45.100 -0.040 0.000 0.775 92 G HN 0.418 nan 8.290 nan 0.000 0.547 93 L N 0.065 121.283 121.223 -0.008 0.000 2.249 93 L HA 0.378 4.718 4.340 -0.000 0.000 0.207 93 L C 2.562 179.402 176.870 -0.050 0.000 1.090 93 L CA 1.040 55.876 54.840 -0.007 0.000 0.802 93 L CB -0.347 41.736 42.059 0.040 0.000 0.947 93 L HN 0.121 nan 8.230 nan 0.000 0.453 94 R N 0.589 121.062 120.500 -0.045 0.000 2.081 94 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 94 R C 2.145 178.336 176.300 -0.182 0.000 1.131 94 R CA 1.732 57.767 56.100 -0.107 0.000 0.960 94 R CB -0.984 29.299 30.300 -0.029 0.000 0.856 94 R HN 0.426 nan 8.270 nan 0.000 0.436 95 A N -0.188 122.544 122.820 -0.148 0.000 1.917 95 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 95 A C 2.347 179.812 177.584 -0.198 0.000 1.182 95 A CA 1.992 53.911 52.037 -0.197 0.000 0.633 95 A CB -0.852 18.020 19.000 -0.213 0.000 0.819 95 A HN 0.194 nan 8.150 nan 0.000 0.448 96 V N -0.192 119.623 119.914 -0.166 0.000 2.287 96 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 96 V C 3.058 179.025 176.094 -0.213 0.000 1.053 96 V CA 2.033 64.242 62.300 -0.151 0.000 1.027 96 V CB -1.395 30.368 31.823 -0.101 0.000 0.646 96 V HN 0.645 nan 8.190 nan 0.000 0.447 97 A N -0.219 122.399 122.820 -0.337 0.000 1.908 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 97 A C 2.247 179.551 177.584 -0.467 0.000 1.181 97 A CA 2.029 53.702 52.037 -0.607 0.000 0.627 97 A CB -0.593 17.663 19.000 -1.239 0.000 0.818 97 A HN 0.501 nan 8.150 nan 0.000 0.445 98 L N -0.792 120.237 121.223 -0.323 0.000 1.989 98 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 98 L C 2.900 179.743 176.870 -0.046 0.000 1.071 98 L CA 1.343 56.109 54.840 -0.122 0.000 0.749 98 L CB -0.924 41.141 42.059 0.010 0.000 0.890 98 L HN 0.497 nan 8.230 nan 0.000 0.431 99 G N -0.516 108.238 108.800 -0.077 0.000 2.440 99 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 99 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 99 G C 1.598 176.471 174.900 -0.045 0.000 1.154 99 G CA 0.852 45.924 45.100 -0.046 0.000 0.767 99 G HN 0.237 nan 8.290 nan 0.000 0.552 100 M N 0.441 119.989 119.600 -0.087 0.000 2.149 100 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 100 M C 2.402 178.681 176.300 -0.035 0.000 1.064 100 M CA 1.800 57.061 55.300 -0.065 0.000 1.102 100 M CB -0.679 31.862 32.600 -0.097 0.000 1.369 100 M HN 0.349 nan 8.290 nan 0.000 0.408 101 Q N -0.393 119.379 119.800 -0.047 0.000 2.172 101 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 101 Q C 2.042 178.055 176.000 0.021 0.000 0.964 101 Q CA 1.216 57.018 55.803 -0.001 0.000 0.855 101 Q CB -0.031 28.704 28.738 -0.006 0.000 0.918 101 Q HN 0.573 nan 8.270 nan 0.000 0.444 102 Q N 0.309 120.125 119.800 0.028 0.000 2.084 102 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 102 Q C 2.035 178.051 176.000 0.027 0.000 0.978 102 Q CA 1.261 57.088 55.803 0.041 0.000 0.844 102 Q CB -0.135 28.642 28.738 0.065 0.000 0.898 102 Q HN 0.488 nan 8.270 nan 0.000 0.426 103 I N 0.319 120.899 120.570 0.018 0.000 2.333 103 I HA -0.128 4.042 4.170 -0.000 0.000 0.246 103 I C 2.335 178.462 176.117 0.017 0.000 1.106 103 I CA 0.765 62.074 61.300 0.015 0.000 1.411 103 I CB -0.473 37.532 38.000 0.008 0.000 1.082 103 I HN 0.020 nan 8.210 nan 0.000 0.420 104 A N 1.128 123.959 122.820 0.019 0.000 1.940 104 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 104 A C 2.351 179.950 177.584 0.026 0.000 1.176 104 A CA 2.460 54.512 52.037 0.025 0.000 0.631 104 A CB -1.212 17.810 19.000 0.035 0.000 0.814 104 A HN 0.534 nan 8.150 nan 0.000 0.446 105 T N -4.072 110.497 114.554 0.026 0.000 3.148 105 T HA 0.371 4.720 4.350 -0.000 0.000 0.253 105 T C 1.361 176.072 174.700 0.018 0.000 1.134 105 T CA 1.055 63.169 62.100 0.023 0.000 1.051 105 T CB -0.215 68.667 68.868 0.024 0.000 0.959 105 T HN 1.754 nan 8.240 nan 0.000 0.525 106 G N 1.483 110.294 108.800 0.018 0.000 2.147 106 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 106 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 106 G C 0.385 175.294 174.900 0.015 0.000 1.005 106 G CA 0.262 45.371 45.100 0.015 0.000 0.713 106 G HN 0.534 nan 8.290 nan 0.000 0.515 107 D N 0.137 120.547 120.400 0.017 0.000 2.349 107 D HA 0.472 5.112 4.640 -0.000 0.000 0.215 107 D C 1.266 177.580 176.300 0.023 0.000 1.016 107 D CA 1.404 55.415 54.000 0.017 0.000 0.870 107 D CB 0.525 41.335 40.800 0.017 0.000 0.917 107 D HN 1.084 nan 8.370 nan 0.000 0.524 108 A N -0.997 121.838 122.820 0.024 0.000 2.604 108 A HA 0.537 4.856 4.320 -0.000 0.000 0.295 108 A C 0.342 177.938 177.584 0.020 0.000 1.067 108 A CA -0.431 51.622 52.037 0.027 0.000 0.683 108 A CB 1.360 20.383 19.000 0.039 0.000 1.281 108 A HN -0.128 nan 8.150 nan 0.000 0.407 109 S N -0.160 115.551 115.700 0.017 0.000 2.591 109 S HA 0.417 4.887 4.470 -0.000 0.000 0.235 109 S C 0.334 174.940 174.600 0.010 0.000 1.074 109 S CA 0.655 58.863 58.200 0.013 0.000 0.925 109 S CB 0.014 63.221 63.200 0.012 0.000 0.818 109 S HN 0.559 nan 8.310 nan 0.000 0.535 110 I N 2.232 122.808 120.570 0.011 0.000 2.499 110 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 110 I C -1.474 174.647 176.117 0.006 0.000 1.048 110 I CA -0.486 60.818 61.300 0.007 0.000 1.062 110 I CB 2.015 40.019 38.000 0.007 0.000 1.238 110 I HN 0.085 nan 8.210 nan 0.000 0.426 111 I N 6.604 127.173 120.570 -0.003 0.000 2.509 111 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 111 I C -0.273 175.827 176.117 -0.027 0.000 1.020 111 I CA -0.862 60.430 61.300 -0.012 0.000 1.088 111 I CB 2.180 40.170 38.000 -0.017 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.430 112 V N 5.019 124.909 119.914 -0.039 0.000 2.370 112 V HA 0.778 4.898 4.120 -0.000 0.000 0.279 112 V C 0.190 176.229 176.094 -0.092 0.000 1.029 112 V CA -0.418 61.852 62.300 -0.050 0.000 0.870 112 V CB 1.451 33.251 31.823 -0.038 0.000 0.984 112 V HN 0.894 nan 8.190 nan 0.000 0.451 113 A N 3.736 126.501 122.820 -0.092 0.000 2.398 113 A HA 1.002 5.322 4.320 -0.000 0.000 0.301 113 A C 0.064 177.584 177.584 -0.106 0.000 1.041 113 A CA 0.213 52.170 52.037 -0.133 0.000 0.711 113 A CB 1.994 20.909 19.000 -0.141 0.000 1.240 113 A HN 1.211 nan 8.150 nan 0.000 0.420 114 G N 0.143 108.867 108.800 -0.126 0.000 2.619 114 G HA2 0.717 4.677 3.960 -0.000 0.000 0.146 114 G HA3 0.717 4.677 3.960 -0.000 0.000 0.146 114 G C -0.167 174.671 174.900 -0.104 0.000 1.192 114 G CA 0.438 45.482 45.100 -0.092 0.000 1.063 114 G HN 1.797 nan 8.290 nan 0.000 0.538 115 G N -0.590 108.161 108.800 -0.081 0.000 2.690 115 G HA2 0.768 4.728 3.960 -0.000 0.000 0.291 115 G HA3 0.768 4.728 3.960 -0.000 0.000 0.291 115 G C -0.724 174.126 174.900 -0.083 0.000 1.403 115 G CA -0.102 44.948 45.100 -0.084 0.000 0.864 115 G HN 1.414 nan 8.290 nan 0.000 0.480 116 M N -0.483 119.065 119.600 -0.086 0.000 2.470 116 M HA 0.913 5.393 4.480 -0.000 0.000 0.285 116 M C -1.859 174.388 176.300 -0.088 0.000 1.213 116 M CA -0.926 54.316 55.300 -0.096 0.000 0.901 116 M CB 2.875 35.417 32.600 -0.097 0.000 1.718 116 M HN 0.440 nan 8.290 nan 0.000 0.469 117 E N 0.963 121.103 120.200 -0.099 0.000 2.406 117 E HA 0.385 4.735 4.350 -0.000 0.000 0.297 117 E C -1.996 174.563 176.600 -0.070 0.000 0.917 117 E CA -0.045 56.307 56.400 -0.079 0.000 0.795 117 E CB 2.299 31.947 29.700 -0.087 0.000 1.285 117 E HN 0.719 nan 8.360 nan 0.000 0.400 118 S N 5.266 120.939 115.700 -0.045 0.000 2.528 118 S HA 0.299 4.768 4.470 -0.000 0.000 0.303 118 S C 0.800 175.422 174.600 0.036 0.000 1.123 118 S CA -0.382 57.812 58.200 -0.010 0.000 1.138 118 S CB 0.172 63.355 63.200 -0.027 0.000 0.984 118 S HN 0.698 nan 8.310 nan 0.000 0.474 119 M N 2.496 122.142 119.600 0.077 0.000 2.319 119 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 119 M C 2.148 178.654 176.300 0.344 0.000 1.068 119 M CA 0.931 56.323 55.300 0.153 0.000 1.118 119 M CB -0.321 32.336 32.600 0.095 0.000 1.395 119 M HN 0.537 nan 8.290 nan 0.000 0.435 120 S N 0.318 116.165 115.700 0.245 0.000 2.402 120 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 120 S C 1.787 176.385 174.600 -0.003 0.000 1.021 120 S CA 1.028 59.217 58.200 -0.019 0.000 0.974 120 S CB -0.068 63.040 63.200 -0.152 0.000 0.800 120 S HN 0.414 nan 8.310 nan 0.000 0.484 121 M N 0.998 120.619 119.600 0.034 0.000 2.556 121 M HA 0.269 4.749 4.480 -0.000 0.000 0.245 121 M C 0.805 177.137 176.300 0.053 0.000 1.128 121 M CA -0.088 55.230 55.300 0.030 0.000 1.069 121 M CB -1.315 31.296 32.600 0.019 0.000 1.469 121 M HN 0.149 nan 8.290 nan 0.000 0.494 122 A N 3.708 126.572 122.820 0.073 0.000 2.522 122 A HA 0.326 4.646 4.320 -0.000 0.000 0.256 122 A C -1.931 175.695 177.584 0.070 0.000 1.086 122 A CA -0.748 51.325 52.037 0.061 0.000 0.763 122 A CB -0.746 18.288 19.000 0.058 0.000 1.024 122 A HN 0.164 nan 8.150 nan 0.000 0.502 123 P HA 0.395 nan 4.420 nan 0.000 0.284 123 P C -0.753 176.596 177.300 0.081 0.000 1.292 123 P CA -0.362 62.806 63.100 0.113 0.000 0.800 123 P CB 0.652 32.410 31.700 0.097 0.000 1.188 124 H N -1.464 117.642 119.070 0.059 0.000 2.483 124 H HA 0.517 5.073 4.556 0.000 0.000 0.338 124 H C 0.253 175.622 175.328 0.068 0.000 1.152 124 H CA -0.025 56.062 56.048 0.065 0.000 1.264 124 H CB 0.575 30.375 29.762 0.063 0.000 1.510 124 H HN 0.658 nan 8.280 nan 0.000 0.530 125 C N 0.662 120.078 119.300 0.193 0.000 3.241 125 C HA 0.987 5.447 4.460 -0.000 0.000 0.312 125 C C -1.074 174.014 174.990 0.163 0.000 1.350 125 C CA -0.453 58.651 59.018 0.143 0.000 1.415 125 C CB 0.742 28.538 27.740 0.092 0.000 1.770 125 C HN 1.060 nan 8.230 nan 0.000 0.466 126 A N 0.680 123.584 122.820 0.141 0.000 2.589 126 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 126 A C -1.355 176.269 177.584 0.067 0.000 1.062 126 A CA -0.244 51.873 52.037 0.134 0.000 0.686 126 A CB 0.830 19.955 19.000 0.208 0.000 1.282 126 A HN 1.401 nan 8.150 nan 0.000 0.404 127 H N 2.648 121.697 119.070 -0.034 0.000 2.723 127 H HA 0.546 5.102 4.556 -0.000 0.000 0.294 127 H C -0.659 174.590 175.328 -0.132 0.000 1.079 127 H CA 0.159 56.170 56.048 -0.062 0.000 1.411 127 H CB 0.666 30.399 29.762 -0.047 0.000 1.439 127 H HN 0.535 nan 8.280 nan 0.000 0.474 128 L N 4.565 125.444 121.223 -0.572 0.000 3.217 128 L HA 0.210 4.550 4.340 -0.000 0.000 0.288 128 L C 2.319 178.942 176.870 -0.410 0.000 1.202 128 L CA -0.177 54.394 54.840 -0.448 0.000 1.027 128 L CB 0.343 42.232 42.059 -0.283 0.000 1.427 128 L HN 0.491 nan 8.230 nan 0.000 0.600 129 R N 1.029 121.196 120.500 -0.555 0.000 2.080 129 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 129 R C 2.250 178.426 176.300 -0.207 0.000 1.137 129 R CA 1.830 57.749 56.100 -0.301 0.000 0.943 129 R CB -0.464 29.711 30.300 -0.208 0.000 0.846 129 R HN 0.399 nan 8.270 nan 0.000 0.431 130 G N -0.123 108.545 108.800 -0.220 0.000 2.470 130 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 130 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 130 G C 0.522 175.358 174.900 -0.107 0.000 1.121 130 G CA 0.659 45.704 45.100 -0.092 0.000 0.766 130 G HN 0.669 nan 8.290 nan 0.000 0.553 131 G N -2.037 106.661 108.800 -0.170 0.000 2.712 131 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 131 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 131 G C -0.668 174.143 174.900 -0.149 0.000 1.321 131 G CA -0.430 44.580 45.100 -0.149 0.000 0.813 131 G HN 0.862 nan 8.290 nan 0.000 0.599 132 V N 3.491 123.315 119.914 -0.151 0.000 2.257 132 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 132 V C 1.413 177.490 176.094 -0.029 0.000 1.040 132 V CA -0.535 61.695 62.300 -0.116 0.000 0.813 132 V CB 1.115 32.820 31.823 -0.197 0.000 1.065 132 V HN 0.772 nan 8.190 nan 0.000 0.457 133 K N 2.988 123.377 120.400 -0.018 0.000 2.044 133 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 133 K C 0.559 177.170 176.600 0.019 0.000 1.049 133 K CA 1.790 58.077 56.287 0.000 0.000 0.927 133 K CB -0.027 32.473 32.500 0.001 0.000 0.713 133 K HN 0.748 nan 8.250 nan 0.000 0.443 134 M N -2.661 116.958 119.600 0.031 0.000 2.562 134 M HA 0.428 4.908 4.480 -0.000 0.000 0.281 134 M C -1.122 175.216 176.300 0.063 0.000 1.195 134 M CA 0.250 55.577 55.300 0.044 0.000 0.888 134 M CB 2.388 35.006 32.600 0.031 0.000 1.731 134 M HN 0.305 nan 8.290 nan 0.000 0.493 135 G N 2.082 110.926 108.800 0.072 0.000 2.699 135 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 135 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 135 G C -1.573 173.402 174.900 0.126 0.000 1.301 135 G CA -0.461 44.687 45.100 0.081 0.000 0.816 135 G HN 0.947 nan 8.290 nan 0.000 0.595 136 D N -0.146 120.308 120.400 0.089 0.000 2.400 136 D HA 0.552 5.192 4.640 -0.000 0.000 0.238 136 D C 0.698 177.101 176.300 0.172 0.000 1.157 136 D CA 1.235 55.274 54.000 0.066 0.000 0.889 136 D CB 0.463 41.266 40.800 0.006 0.000 1.199 136 D HN 0.711 nan 8.370 nan 0.000 0.436 137 F N -2.055 117.907 119.950 0.021 0.000 2.675 137 F HA 0.590 5.117 4.527 0.001 0.000 0.324 137 F C -0.557 175.263 175.800 0.033 0.000 1.106 137 F CA -1.337 56.679 58.000 0.027 0.000 0.970 137 F CB 1.267 40.283 39.000 0.026 0.000 1.385 137 F HN -0.121 nan 8.300 nan 0.000 0.489 138 K N 2.183 122.725 120.400 0.236 0.000 2.183 138 K HA 0.425 4.745 4.320 -0.000 0.000 0.274 138 K C -0.754 175.984 176.600 0.230 0.000 1.009 138 K CA -0.823 55.537 56.287 0.122 0.000 0.888 138 K CB 1.440 34.018 32.500 0.129 0.000 1.078 138 K HN 0.515 nan 8.250 nan 0.000 0.459 139 M N 3.719 123.386 119.600 0.110 0.000 2.162 139 M HA 0.217 4.697 4.480 -0.000 0.000 0.356 139 M C -0.279 176.163 176.300 0.237 0.000 1.303 139 M CA -0.566 54.858 55.300 0.206 0.000 1.116 139 M CB 0.292 32.974 32.600 0.138 0.000 1.632 139 M HN 0.440 nan 8.290 nan 0.000 0.469 140 I N 2.938 123.633 120.570 0.208 0.000 2.353 140 I HA 0.084 4.254 4.170 -0.000 0.000 0.293 140 I C 0.645 176.750 176.117 -0.020 0.000 0.992 140 I CA -0.197 61.175 61.300 0.120 0.000 1.268 140 I CB 0.699 38.747 38.000 0.079 0.000 1.387 140 I HN 0.454 nan 8.210 nan 0.000 0.478 141 D N 4.687 124.982 120.400 -0.176 0.000 2.348 141 D HA -0.019 4.621 4.640 -0.000 0.000 0.259 141 D C 1.376 177.549 176.300 -0.212 0.000 1.296 141 D CA 0.153 53.856 54.000 -0.494 0.000 0.931 141 D CB 0.959 41.561 40.800 -0.329 0.000 1.067 141 D HN 0.739 nan 8.370 nan 0.000 0.503 142 T N 1.297 115.751 114.554 -0.168 0.000 2.915 142 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 142 T C 2.026 176.691 174.700 -0.059 0.000 1.071 142 T CA 0.691 62.749 62.100 -0.069 0.000 1.132 142 T CB -0.184 68.666 68.868 -0.031 0.000 0.878 142 T HN 0.471 nan 8.240 nan 0.000 0.479 143 M N 0.398 119.960 119.600 -0.064 0.000 2.082 143 M HA -0.072 4.408 4.480 -0.000 0.000 0.258 143 M C 1.818 178.084 176.300 -0.057 0.000 1.069 143 M CA 1.882 57.157 55.300 -0.043 0.000 1.102 143 M CB -0.230 32.360 32.600 -0.016 0.000 1.336 143 M HN 0.204 nan 8.290 nan 0.000 0.404 144 I N 0.086 120.626 120.570 -0.051 0.000 2.235 144 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 144 I C 2.375 178.471 176.117 -0.034 0.000 1.085 144 I CA 1.202 62.485 61.300 -0.028 0.000 1.378 144 I CB -1.478 36.535 38.000 0.021 0.000 1.076 144 I HN 0.286 nan 8.210 nan 0.000 0.415 145 K N 1.723 122.104 120.400 -0.031 0.000 2.020 145 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 145 K C 1.314 177.888 176.600 -0.044 0.000 1.050 145 K CA 1.931 58.200 56.287 -0.030 0.000 0.929 145 K CB -0.305 32.180 32.500 -0.024 0.000 0.714 145 K HN 0.240 nan 8.250 nan 0.000 0.443 146 D N -2.116 118.258 120.400 -0.044 0.000 2.349 146 D HA 0.150 4.790 4.640 -0.000 0.000 0.214 146 D C 1.186 177.460 176.300 -0.044 0.000 1.063 146 D CA 0.805 54.779 54.000 -0.043 0.000 0.847 146 D CB 0.875 41.656 40.800 -0.032 0.000 0.933 146 D HN 0.430 nan 8.370 nan 0.000 0.513 147 G N -0.307 108.460 108.800 -0.055 0.000 2.692 147 G HA2 0.179 4.139 3.960 -0.000 0.000 0.201 147 G HA3 0.179 4.139 3.960 -0.000 0.000 0.201 147 G C 1.039 175.891 174.900 -0.081 0.000 1.063 147 G CA -0.068 44.994 45.100 -0.064 0.000 0.790 147 G HN 0.195 nan 8.290 nan 0.000 0.599 148 L N 0.946 122.100 121.223 -0.115 0.000 3.386 148 L HA 0.318 4.658 4.340 -0.000 0.000 0.307 148 L C -0.241 176.474 176.870 -0.259 0.000 1.235 148 L CA 0.023 54.734 54.840 -0.214 0.000 1.056 148 L CB 1.476 43.331 42.059 -0.340 0.000 1.453 148 L HN -0.106 nan 8.230 nan 0.000 0.615 149 T N -0.108 114.376 114.554 -0.116 0.000 2.779 149 T HA 0.194 4.544 4.350 -0.000 0.000 0.280 149 T C -0.615 174.074 174.700 -0.020 0.000 0.987 149 T CA -0.308 61.764 62.100 -0.047 0.000 0.966 149 T CB 2.053 70.908 68.868 -0.021 0.000 0.933 149 T HN -0.016 nan 8.240 nan 0.000 0.442 150 D N 2.266 122.686 120.400 0.034 0.000 2.371 150 D HA 0.354 4.994 4.640 -0.000 0.000 0.256 150 D C 1.123 177.383 176.300 -0.066 0.000 1.193 150 D CA -0.330 53.705 54.000 0.059 0.000 0.881 150 D CB 0.702 41.572 40.800 0.117 0.000 1.143 150 D HN 0.545 nan 8.370 nan 0.000 0.473 151 A N 3.445 126.123 122.820 -0.236 0.000 2.172 151 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 151 A C 1.212 178.444 177.584 -0.587 0.000 1.154 151 A CA 0.753 52.491 52.037 -0.498 0.000 0.701 151 A CB -0.481 18.085 19.000 -0.723 0.000 0.789 151 A HN 0.646 nan 8.150 nan 0.000 0.465 152 F N -3.012 116.894 119.950 -0.072 0.000 2.315 152 F HA 0.149 4.677 4.527 0.000 0.000 0.284 152 F C 1.867 177.490 175.800 -0.295 0.000 1.049 152 F CA 0.787 58.704 58.000 -0.138 0.000 1.323 152 F CB -0.430 38.550 39.000 -0.034 0.000 1.113 152 F HN 0.177 nan 8.300 nan 0.000 0.544 153 Y N -0.409 119.799 120.300 -0.153 0.000 2.497 153 Y HA 0.353 4.903 4.550 -0.000 0.000 0.265 153 Y C 2.004 177.678 175.900 -0.377 0.000 1.111 153 Y CA 0.510 58.396 58.100 -0.356 0.000 1.288 153 Y CB 0.244 38.268 38.460 -0.727 0.000 1.082 153 Y HN 0.202 nan 8.280 nan 0.000 0.536 154 G N -0.722 107.953 108.800 -0.209 0.000 2.213 154 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.226 154 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.226 154 G C -0.042 174.864 174.900 0.011 0.000 0.992 154 G CA 0.078 45.123 45.100 -0.091 0.000 0.632 154 G HN 0.313 nan 8.290 nan 0.000 0.511 155 Y N 0.709 121.079 120.300 0.117 0.000 2.458 155 Y HA 0.819 5.369 4.550 -0.000 0.000 0.322 155 Y C 0.582 176.533 175.900 0.086 0.000 1.259 155 Y CA -2.743 55.421 58.100 0.106 0.000 1.302 155 Y CB 0.160 38.677 38.460 0.095 0.000 1.314 155 Y HN 0.253 nan 8.280 nan 0.000 0.509 156 H N 2.539 121.765 119.070 0.260 0.000 2.771 156 H HA 0.065 4.621 4.556 -0.000 0.000 0.364 156 H C 1.098 176.394 175.328 -0.052 0.000 1.133 156 H CA 0.186 56.289 56.048 0.093 0.000 1.423 156 H CB 1.076 30.895 29.762 0.094 0.000 1.425 156 H HN 0.812 nan 8.280 nan 0.000 0.606 157 M N 3.141 122.668 119.600 -0.122 0.000 2.267 157 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 157 M C 2.251 178.283 176.300 -0.446 0.000 1.063 157 M CA 1.389 56.642 55.300 -0.078 0.000 1.090 157 M CB -1.365 31.313 32.600 0.129 0.000 1.392 157 M HN 0.776 nan 8.290 nan 0.000 0.422 158 G N -0.535 107.842 108.800 -0.705 0.000 2.470 158 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 158 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 158 G C 1.510 175.889 174.900 -0.869 0.000 1.121 158 G CA 1.276 45.510 45.100 -1.444 0.000 0.766 158 G HN 0.415 nan 8.290 nan 0.000 0.553 159 T N 0.853 115.015 114.554 -0.654 0.000 2.821 159 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 159 T C 2.816 177.149 174.700 -0.612 0.000 1.046 159 T CA 1.965 63.707 62.100 -0.596 0.000 1.139 159 T CB -0.459 67.874 68.868 -0.892 0.000 0.871 159 T HN 0.573 nan 8.240 nan 0.000 0.454 160 T N 0.838 115.058 114.554 -0.556 0.000 2.867 160 T HA 0.100 4.450 4.350 -0.000 0.000 0.268 160 T C 2.243 176.726 174.700 -0.361 0.000 1.057 160 T CA 1.047 62.937 62.100 -0.351 0.000 1.136 160 T CB -0.465 68.309 68.868 -0.156 0.000 0.874 160 T HN 0.296 nan 8.240 nan 0.000 0.466 161 A N 1.616 124.088 122.820 -0.580 0.000 1.933 161 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 161 A C 2.465 179.845 177.584 -0.340 0.000 1.175 161 A CA 1.389 53.062 52.037 -0.607 0.000 0.628 161 A CB -0.549 17.694 19.000 -1.260 0.000 0.814 161 A HN 0.483 nan 8.150 nan 0.000 0.444 162 E N 0.516 120.528 120.200 -0.313 0.000 2.051 162 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 162 E C 1.742 178.261 176.600 -0.134 0.000 0.991 162 E CA 1.265 57.559 56.400 -0.176 0.000 0.799 162 E CB -0.424 29.177 29.700 -0.165 0.000 0.748 162 E HN 0.583 nan 8.360 nan 0.000 0.449 163 N N 0.448 119.045 118.700 -0.171 0.000 2.149 163 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 163 N C 1.949 177.439 175.510 -0.032 0.000 1.019 163 N CA 0.706 53.689 53.050 -0.111 0.000 0.857 163 N CB -0.450 37.953 38.487 -0.141 0.000 0.997 163 N HN -0.005 nan 8.380 nan 0.000 0.426 164 V N 1.036 120.934 119.914 -0.027 0.000 2.453 164 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 164 V C 2.285 178.477 176.094 0.163 0.000 1.048 164 V CA 1.554 63.917 62.300 0.105 0.000 1.049 164 V CB -0.845 30.967 31.823 -0.018 0.000 0.672 164 V HN 0.299 nan 8.190 nan 0.000 0.457 165 A N 0.075 122.916 122.820 0.035 0.000 1.858 165 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 165 A C 2.276 179.900 177.584 0.066 0.000 1.190 165 A CA 2.027 54.091 52.037 0.044 0.000 0.617 165 A CB -0.432 18.563 19.000 -0.008 0.000 0.827 165 A HN 0.530 nan 8.150 nan 0.000 0.443 166 K N -0.870 119.546 120.400 0.027 0.000 2.097 166 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 166 K C 2.384 178.989 176.600 0.008 0.000 1.049 166 K CA 1.590 57.884 56.287 0.010 0.000 0.933 166 K CB -0.149 32.342 32.500 -0.015 0.000 0.717 166 K HN 0.643 nan 8.250 nan 0.000 0.442 167 Q N -0.476 119.336 119.800 0.020 0.000 2.079 167 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 167 Q C 1.058 176.981 176.000 -0.129 0.000 0.974 167 Q CA 1.508 57.281 55.803 -0.049 0.000 0.840 167 Q CB 0.067 28.796 28.738 -0.016 0.000 0.898 167 Q HN 0.375 nan 8.270 nan 0.000 0.430 168 W N 0.715 121.985 121.300 -0.050 0.000 3.278 168 W HA 0.221 4.881 4.660 -0.000 0.000 0.308 168 W C -0.251 176.247 176.519 -0.035 0.000 1.253 168 W CA -0.083 57.235 57.345 -0.045 0.000 1.759 168 W CB 0.600 30.028 29.460 -0.053 0.000 1.093 168 W HN 0.122 nan 8.180 nan 0.000 0.648 169 Q N 0.558 120.434 119.800 0.127 0.000 2.453 169 Q HA -0.209 4.130 4.340 -0.000 0.000 0.330 169 Q C -0.677 175.377 176.000 0.091 0.000 1.417 169 Q CA 0.484 56.331 55.803 0.075 0.000 0.902 169 Q CB -2.159 26.601 28.738 0.037 0.000 1.154 169 Q HN 0.319 nan 8.270 nan 0.000 0.395 170 L N 1.336 122.615 121.223 0.092 0.000 2.262 170 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 170 L C 1.082 177.978 176.870 0.043 0.000 1.035 170 L CA -0.449 54.430 54.840 0.065 0.000 0.820 170 L CB 1.199 43.284 42.059 0.043 0.000 1.204 170 L HN 0.301 nan 8.230 nan 0.000 0.424 171 S N 2.145 117.870 115.700 0.042 0.000 2.606 171 S HA 0.116 4.586 4.470 -0.000 0.000 0.257 171 S C 1.047 175.670 174.600 0.038 0.000 1.327 171 S CA -0.463 57.758 58.200 0.036 0.000 0.984 171 S CB 1.194 64.415 63.200 0.035 0.000 0.941 171 S HN 0.685 nan 8.310 nan 0.000 0.576 172 R N 0.567 121.088 120.500 0.035 0.000 2.115 172 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 172 R C 1.192 177.519 176.300 0.046 0.000 1.111 172 R CA 1.940 58.063 56.100 0.039 0.000 0.976 172 R CB -1.002 29.318 30.300 0.032 0.000 0.870 172 R HN 0.772 nan 8.270 nan 0.000 0.445 173 D N -0.179 120.247 120.400 0.042 0.000 2.234 173 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 173 D C 1.448 177.783 176.300 0.058 0.000 0.962 173 D CA 0.929 54.956 54.000 0.045 0.000 0.855 173 D CB 0.056 40.879 40.800 0.037 0.000 0.951 173 D HN 0.504 nan 8.370 nan 0.000 0.500 174 E N 0.953 121.189 120.200 0.060 0.000 2.033 174 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 174 E C 1.951 178.611 176.600 0.099 0.000 0.979 174 E CA 0.725 57.169 56.400 0.074 0.000 0.802 174 E CB 0.175 29.911 29.700 0.060 0.000 0.763 174 E HN 0.138 nan 8.360 nan 0.000 0.449 175 Q N 0.299 120.146 119.800 0.079 0.000 2.084 175 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 175 Q C 1.809 177.896 176.000 0.145 0.000 0.978 175 Q CA 1.623 57.483 55.803 0.095 0.000 0.844 175 Q CB 0.002 28.777 28.738 0.063 0.000 0.898 175 Q HN 0.301 nan 8.270 nan 0.000 0.426 176 D N 0.355 120.819 120.400 0.107 0.000 2.123 176 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 176 D C 1.745 178.107 176.300 0.103 0.000 0.992 176 D CA 1.455 55.513 54.000 0.096 0.000 0.833 176 D CB -0.267 40.572 40.800 0.064 0.000 0.954 176 D HN 0.292 nan 8.370 nan 0.000 0.455 177 A N -0.124 122.759 122.820 0.105 0.000 1.972 177 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 177 A C 2.060 179.712 177.584 0.113 0.000 1.169 177 A CA 0.903 52.995 52.037 0.091 0.000 0.635 177 A CB -0.873 18.177 19.000 0.084 0.000 0.810 177 A HN 0.292 nan 8.150 nan 0.000 0.446 178 F N 0.635 120.600 119.950 0.024 0.000 2.259 178 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 178 F C 2.392 178.205 175.800 0.023 0.000 1.088 178 F CA 0.844 58.859 58.000 0.025 0.000 1.358 178 F CB -0.246 38.772 39.000 0.030 0.000 1.040 178 F HN 0.243 nan 8.300 nan 0.000 0.505 179 A N -0.044 122.918 122.820 0.236 0.000 1.855 179 A HA -0.091 4.228 4.320 -0.000 0.000 0.215 179 A C 2.265 179.856 177.584 0.012 0.000 1.191 179 A CA 1.868 53.994 52.037 0.148 0.000 0.613 179 A CB -1.357 17.732 19.000 0.149 0.000 0.829 179 A HN 0.208 nan 8.150 nan 0.000 0.442 180 V N 0.169 120.088 119.914 0.008 0.000 2.332 180 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 180 V C 3.033 179.086 176.094 -0.068 0.000 1.055 180 V CA 2.085 64.371 62.300 -0.024 0.000 1.038 180 V CB -1.347 30.471 31.823 -0.008 0.000 0.651 180 V HN 0.617 nan 8.190 nan 0.000 0.450 181 A N -0.970 121.787 122.820 -0.106 0.000 1.933 181 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 181 A C 2.514 179.970 177.584 -0.213 0.000 1.175 181 A CA 2.114 54.055 52.037 -0.161 0.000 0.628 181 A CB -0.655 18.224 19.000 -0.203 0.000 0.814 181 A HN 0.469 nan 8.150 nan 0.000 0.444 182 S N -1.312 114.220 115.700 -0.281 0.000 2.428 182 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 182 S C 2.085 176.623 174.600 -0.103 0.000 1.014 182 S CA 1.081 59.141 58.200 -0.234 0.000 0.957 182 S CB -0.262 62.790 63.200 -0.246 0.000 0.784 182 S HN 0.587 nan 8.310 nan 0.000 0.499 183 Q N 0.955 120.703 119.800 -0.087 0.000 2.123 183 Q HA 0.073 4.413 4.340 -0.000 0.000 0.196 183 Q C 1.768 177.721 176.000 -0.078 0.000 0.958 183 Q CA 1.031 56.792 55.803 -0.069 0.000 0.841 183 Q CB -0.574 28.125 28.738 -0.066 0.000 0.915 183 Q HN 0.665 nan 8.270 nan 0.000 0.455 184 N N 0.781 119.434 118.700 -0.079 0.000 2.080 184 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 184 N C 1.742 177.207 175.510 -0.075 0.000 1.036 184 N CA 0.740 53.743 53.050 -0.077 0.000 0.846 184 N CB 0.035 38.482 38.487 -0.067 0.000 1.015 184 N HN 0.098 nan 8.380 nan 0.000 0.423 185 K N 0.640 120.993 120.400 -0.078 0.000 2.089 185 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 185 K C 2.019 178.597 176.600 -0.038 0.000 1.048 185 K CA 1.447 57.691 56.287 -0.071 0.000 0.926 185 K CB -0.137 32.310 32.500 -0.087 0.000 0.714 185 K HN 0.210 nan 8.250 nan 0.000 0.448 186 A N 0.936 123.758 122.820 0.003 0.000 1.903 186 A HA -0.122 4.198 4.320 -0.000 0.000 0.213 186 A C 2.063 179.713 177.584 0.111 0.000 1.185 186 A CA 0.873 52.986 52.037 0.126 0.000 0.628 186 A CB -0.208 18.858 19.000 0.110 0.000 0.830 186 A HN 0.258 nan 8.150 nan 0.000 0.446 187 E N 0.476 120.646 120.200 -0.051 0.000 2.031 187 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 187 E C 2.251 178.782 176.600 -0.115 0.000 0.994 187 E CA 1.169 57.456 56.400 -0.189 0.000 0.800 187 E CB -0.273 29.235 29.700 -0.321 0.000 0.752 187 E HN 0.436 nan 8.360 nan 0.000 0.447 188 A N 1.684 124.450 122.820 -0.090 0.000 1.884 188 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 188 A C 2.494 180.029 177.584 -0.083 0.000 1.197 188 A CA 2.847 54.838 52.037 -0.077 0.000 0.637 188 A CB -1.103 17.854 19.000 -0.073 0.000 0.827 188 A HN 0.424 nan 8.150 nan 0.000 0.450 189 A N -0.908 121.844 122.820 -0.113 0.000 1.892 189 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 189 A C 2.257 179.707 177.584 -0.222 0.000 1.188 189 A CA 2.181 54.070 52.037 -0.246 0.000 0.631 189 A CB -0.717 18.013 19.000 -0.449 0.000 0.822 189 A HN 0.742 nan 8.150 nan 0.000 0.447 190 Q N -0.354 119.449 119.800 0.004 0.000 2.084 190 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 190 Q C 1.961 178.017 176.000 0.093 0.000 0.978 190 Q CA 1.802 57.736 55.803 0.218 0.000 0.844 190 Q CB -0.163 28.766 28.738 0.319 0.000 0.898 190 Q HN 0.626 nan 8.270 nan 0.000 0.426 191 K N 0.181 120.604 120.400 0.038 0.000 2.147 191 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 191 K C 1.432 178.032 176.600 0.000 0.000 1.049 191 K CA 1.386 57.690 56.287 0.028 0.000 0.936 191 K CB 0.020 32.526 32.500 0.010 0.000 0.722 191 K HN 0.341 nan 8.250 nan 0.000 0.446 192 D N -0.664 119.714 120.400 -0.036 0.000 2.317 192 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 192 D C 1.090 177.360 176.300 -0.049 0.000 0.966 192 D CA 1.013 54.981 54.000 -0.052 0.000 0.876 192 D CB 0.256 41.005 40.800 -0.086 0.000 0.927 192 D HN 0.423 nan 8.370 nan 0.000 0.519 193 G N 0.780 109.555 108.800 -0.042 0.000 2.131 193 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.223 193 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.223 193 G C 1.085 175.943 174.900 -0.069 0.000 0.990 193 G CA 0.037 45.122 45.100 -0.025 0.000 0.671 193 G HN 0.304 nan 8.290 nan 0.000 0.521 194 R N -1.062 119.331 120.500 -0.179 0.000 2.276 194 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 194 R C 1.531 177.642 176.300 -0.315 0.000 1.017 194 R CA 0.832 56.770 56.100 -0.270 0.000 1.010 194 R CB -0.160 29.910 30.300 -0.382 0.000 0.900 194 R HN 0.434 nan 8.270 nan 0.000 0.469 195 F N 0.549 120.478 119.950 -0.034 0.000 2.754 195 F HA 0.122 4.649 4.527 0.000 0.000 0.297 195 F C 2.150 177.895 175.800 -0.092 0.000 1.122 195 F CA 0.145 58.112 58.000 -0.055 0.000 1.400 195 F CB -0.138 38.846 39.000 -0.028 0.000 1.117 195 F HN -0.146 nan 8.300 nan 0.000 0.587 196 K N 0.873 121.312 120.400 0.066 0.000 2.001 196 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 196 K C 1.629 178.183 176.600 -0.076 0.000 1.050 196 K CA 2.310 58.603 56.287 0.010 0.000 0.934 196 K CB -0.210 32.292 32.500 0.002 0.000 0.718 196 K HN 0.015 nan 8.250 nan 0.000 0.443 197 D N 0.363 120.681 120.400 -0.137 0.000 2.116 197 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 197 D C 1.933 177.860 176.300 -0.621 0.000 0.998 197 D CA 1.850 55.688 54.000 -0.270 0.000 0.836 197 D CB -0.252 40.441 40.800 -0.179 0.000 0.951 197 D HN 0.596 nan 8.370 nan 0.000 0.449 198 E N 0.566 120.296 120.200 -0.785 0.000 2.072 198 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 198 E C 0.863 177.255 176.600 -0.348 0.000 0.985 198 E CA 0.357 56.204 56.400 -0.922 0.000 0.801 198 E CB -0.270 29.148 29.700 -0.470 0.000 0.750 198 E HN 0.232 nan 8.360 nan 0.000 0.452 199 I N 2.908 123.378 120.570 -0.166 0.000 2.587 199 I HA -0.034 4.135 4.170 -0.000 0.000 0.284 199 I C -0.006 176.084 176.117 -0.044 0.000 1.134 199 I CA -0.189 61.077 61.300 -0.057 0.000 1.410 199 I CB 1.098 39.101 38.000 0.004 0.000 1.392 199 I HN 0.030 nan 8.210 nan 0.000 0.545 200 V N 10.066 129.974 119.914 -0.010 0.000 2.432 200 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 200 V C -1.992 174.142 176.094 0.066 0.000 1.043 200 V CA -1.869 60.444 62.300 0.022 0.000 0.925 200 V CB 1.354 33.194 31.823 0.030 0.000 0.985 200 V HN 0.529 nan 8.190 nan 0.000 0.466 201 P HA 0.150 nan 4.420 nan 0.000 0.266 201 P C -1.206 176.185 177.300 0.152 0.000 1.195 201 P CA 0.246 63.409 63.100 0.104 0.000 0.768 201 P CB 0.229 31.962 31.700 0.056 0.000 0.838 202 F N 3.364 123.347 119.950 0.055 0.000 2.480 202 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 202 F C -0.574 175.267 175.800 0.068 0.000 1.091 202 F CA -1.045 56.972 58.000 0.029 0.000 0.972 202 F CB 0.991 39.971 39.000 -0.032 0.000 1.150 202 F HN 0.074 nan 8.300 nan 0.000 0.467 203 I N 7.121 127.194 120.570 -0.828 0.000 2.306 203 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 203 I C -0.474 175.286 176.117 -0.595 0.000 1.036 203 I CA -0.672 60.314 61.300 -0.523 0.000 1.221 203 I CB 0.832 38.594 38.000 -0.397 0.000 1.385 203 I HN 0.246 nan 8.210 nan 0.000 0.472 204 V N 7.519 127.403 119.914 -0.051 0.000 2.370 204 V HA 0.088 4.207 4.120 -0.000 0.000 0.257 204 V C 0.963 177.074 176.094 0.029 0.000 1.064 204 V CA -0.703 61.686 62.300 0.148 0.000 0.975 204 V CB -0.343 31.640 31.823 0.266 0.000 1.067 204 V HN 0.508 nan 8.190 nan 0.000 0.485 205 K N 4.642 125.039 120.400 -0.005 0.000 2.336 205 K HA 0.264 4.584 4.320 -0.000 0.000 0.290 205 K C 0.607 177.214 176.600 0.011 0.000 1.067 205 K CA 0.150 56.425 56.287 -0.019 0.000 0.962 205 K CB 1.072 33.553 32.500 -0.031 0.000 1.008 205 K HN 0.792 nan 8.250 nan 0.000 0.467 206 G N 1.957 110.761 108.800 0.006 0.000 2.552 206 G HA2 0.269 4.229 3.960 -0.000 0.000 0.318 206 G HA3 0.269 4.229 3.960 -0.000 0.000 0.318 206 G C 0.782 175.683 174.900 0.002 0.000 1.240 206 G CA -0.535 44.571 45.100 0.010 0.000 1.002 206 G HN 0.456 nan 8.290 nan 0.000 0.493 207 R N -0.412 120.090 120.500 0.003 0.000 2.142 207 R HA 0.175 4.515 4.340 -0.000 0.000 0.204 207 R C 0.634 176.933 176.300 -0.001 0.000 1.059 207 R CA 0.483 56.584 56.100 0.001 0.000 1.055 207 R CB -0.055 30.246 30.300 0.002 0.000 0.976 207 R HN 0.403 nan 8.270 nan 0.000 0.483 208 K N 1.163 121.562 120.400 -0.001 0.000 2.981 208 K HA 0.357 4.677 4.320 -0.000 0.000 0.213 208 K C -0.620 175.978 176.600 -0.003 0.000 1.154 208 K CA 0.180 56.466 56.287 -0.003 0.000 1.111 208 K CB 1.119 33.617 32.500 -0.003 0.000 0.975 208 K HN 0.464 nan 8.250 nan 0.000 0.462 209 G N 1.652 110.449 108.800 -0.004 0.000 2.944 209 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.471 209 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.471 209 G C -1.289 173.609 174.900 -0.004 0.000 1.388 209 G CA -1.136 43.961 45.100 -0.005 0.000 1.087 209 G HN 0.102 nan 8.290 nan 0.000 0.596 210 D N 0.387 120.781 120.400 -0.010 0.000 2.382 210 D HA 0.552 5.192 4.640 -0.000 0.000 0.240 210 D C 0.792 177.089 176.300 -0.006 0.000 1.146 210 D CA 0.578 54.570 54.000 -0.014 0.000 0.897 210 D CB 1.247 42.028 40.800 -0.031 0.000 1.197 210 D HN 0.463 nan 8.370 nan 0.000 0.432 211 I N 0.581 121.154 120.570 0.005 0.000 2.533 211 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 211 I C -0.261 175.876 176.117 0.034 0.000 1.056 211 I CA -0.578 60.733 61.300 0.018 0.000 1.057 211 I CB 2.250 40.266 38.000 0.027 0.000 1.240 211 I HN 0.029 nan 8.210 nan 0.000 0.423 212 T N 5.429 120.000 114.554 0.028 0.000 2.738 212 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 212 T C -0.109 174.638 174.700 0.078 0.000 0.962 212 T CA -0.373 61.753 62.100 0.044 0.000 0.972 212 T CB 0.713 69.592 68.868 0.018 0.000 0.928 212 T HN 0.172 nan 8.240 nan 0.000 0.474 213 V N 5.035 125.045 119.914 0.161 0.000 2.334 213 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 213 V C 0.466 176.666 176.094 0.178 0.000 1.040 213 V CA -0.582 61.816 62.300 0.165 0.000 0.866 213 V CB 0.683 32.650 31.823 0.240 0.000 1.019 213 V HN 0.967 nan 8.190 nan 0.000 0.468 214 D N 2.705 123.164 120.400 0.099 0.000 2.556 214 D HA 0.379 5.019 4.640 -0.000 0.000 0.237 214 D C 0.128 176.465 176.300 0.061 0.000 1.296 214 D CA 0.089 54.141 54.000 0.086 0.000 0.807 214 D CB 0.854 41.693 40.800 0.064 0.000 1.084 214 D HN 0.533 nan 8.370 nan 0.000 0.510 215 A N 0.300 123.145 122.820 0.042 0.000 2.356 215 A HA 0.473 4.793 4.320 -0.000 0.000 0.310 215 A C -0.844 176.733 177.584 -0.012 0.000 1.075 215 A CA -0.783 51.269 52.037 0.025 0.000 0.746 215 A CB 1.089 20.109 19.000 0.034 0.000 1.221 215 A HN -0.025 nan 8.150 nan 0.000 0.443 216 D N 2.432 122.799 120.400 -0.054 0.000 2.368 216 D HA 0.045 4.685 4.640 -0.000 0.000 0.268 216 D C 1.148 177.437 176.300 -0.018 0.000 1.298 216 D CA 0.631 54.581 54.000 -0.083 0.000 0.938 216 D CB 0.842 41.501 40.800 -0.235 0.000 1.101 216 D HN 0.787 nan 8.370 nan 0.000 0.509 217 E N 1.815 122.009 120.200 -0.010 0.000 2.474 217 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 217 E C 1.136 177.785 176.600 0.081 0.000 1.041 217 E CA -0.014 56.393 56.400 0.010 0.000 0.874 217 E CB -0.058 29.611 29.700 -0.051 0.000 0.914 217 E HN 0.413 nan 8.360 nan 0.000 0.498 218 Y N 1.699 121.979 120.300 -0.034 0.000 2.519 218 Y HA 0.237 4.787 4.550 -0.000 0.000 0.287 218 Y C 0.437 176.343 175.900 0.010 0.000 1.128 218 Y CA -0.495 57.600 58.100 -0.008 0.000 1.282 218 Y CB 0.244 38.700 38.460 -0.006 0.000 1.027 218 Y HN -0.066 nan 8.280 nan 0.000 0.551 219 I N 3.897 124.454 120.570 -0.021 0.000 2.598 219 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 219 I C 0.090 176.206 176.117 -0.002 0.000 1.140 219 I CA 0.273 61.539 61.300 -0.056 0.000 1.420 219 I CB 0.373 38.362 38.000 -0.018 0.000 1.387 219 I HN 0.094 nan 8.210 nan 0.000 0.553 220 R N 4.896 125.358 120.500 -0.064 0.000 2.255 220 R HA 0.498 4.838 4.340 -0.000 0.000 0.326 220 R C -1.016 175.333 176.300 0.081 0.000 0.986 220 R CA -0.910 55.203 56.100 0.022 0.000 0.847 220 R CB 0.700 30.952 30.300 -0.080 0.000 1.111 220 R HN 0.456 nan 8.270 nan 0.000 0.452 221 H N 1.398 120.438 119.070 -0.050 0.000 2.582 221 H HA 0.295 4.851 4.556 -0.000 0.000 0.345 221 H C 1.172 176.483 175.328 -0.029 0.000 1.104 221 H CA 0.505 56.535 56.048 -0.031 0.000 1.390 221 H CB 1.452 31.201 29.762 -0.021 0.000 1.461 221 H HN 0.989 nan 8.280 nan 0.000 0.551 222 G N 1.287 110.128 108.800 0.067 0.000 2.246 222 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.273 222 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.273 222 G C 0.307 175.213 174.900 0.011 0.000 1.055 222 G CA 0.014 45.133 45.100 0.032 0.000 0.851 222 G HN 0.908 nan 8.290 nan 0.000 0.500 223 A N 0.609 123.426 122.820 -0.005 0.000 2.484 223 A HA 0.645 4.965 4.320 -0.000 0.000 0.268 223 A C 1.098 178.676 177.584 -0.011 0.000 1.114 223 A CA 1.151 53.180 52.037 -0.014 0.000 0.780 223 A CB 0.083 19.065 19.000 -0.030 0.000 1.061 223 A HN 1.810 nan 8.150 nan 0.000 0.505 224 T N 0.361 114.912 114.554 -0.005 0.000 2.912 224 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 224 T C 0.847 175.548 174.700 0.001 0.000 0.989 224 T CA -0.512 61.586 62.100 -0.002 0.000 0.995 224 T CB 0.789 69.657 68.868 0.000 0.000 1.077 224 T HN 0.488 nan 8.240 nan 0.000 0.531 225 L N -0.011 121.215 121.223 0.005 0.000 2.270 225 L HA 0.193 4.533 4.340 -0.000 0.000 0.210 225 L C 1.953 178.831 176.870 0.012 0.000 1.104 225 L CA 1.556 56.403 54.840 0.011 0.000 0.804 225 L CB -0.951 41.115 42.059 0.012 0.000 0.937 225 L HN 0.814 nan 8.230 nan 0.000 0.450 226 D N -1.233 119.172 120.400 0.008 0.000 2.162 226 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 226 D C 2.233 178.538 176.300 0.007 0.000 0.967 226 D CA 1.255 55.260 54.000 0.008 0.000 0.840 226 D CB 0.415 41.218 40.800 0.006 0.000 0.972 226 D HN 0.505 nan 8.370 nan 0.000 0.482 227 S N 0.003 115.706 115.700 0.005 0.000 2.383 227 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 227 S C 2.040 176.644 174.600 0.007 0.000 1.026 227 S CA 0.829 59.031 58.200 0.004 0.000 0.981 227 S CB -0.248 62.952 63.200 0.000 0.000 0.818 227 S HN 0.072 nan 8.310 nan 0.000 0.472 228 M N 2.182 121.789 119.600 0.011 0.000 2.175 228 M HA 0.271 4.751 4.480 -0.000 0.000 0.264 228 M C 2.139 178.453 176.300 0.022 0.000 1.063 228 M CA 1.413 56.724 55.300 0.020 0.000 1.119 228 M CB -0.772 31.844 32.600 0.026 0.000 1.377 228 M HN 0.481 nan 8.290 nan 0.000 0.415 229 A N -1.285 121.547 122.820 0.019 0.000 2.119 229 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 229 A C 1.973 179.565 177.584 0.013 0.000 1.152 229 A CA 0.927 52.975 52.037 0.018 0.000 0.708 229 A CB -0.478 18.533 19.000 0.017 0.000 0.805 229 A HN 0.488 nan 8.150 nan 0.000 0.460 230 K N -0.508 119.898 120.400 0.009 0.000 2.404 230 K HA 0.277 4.597 4.320 -0.000 0.000 0.194 230 K C -0.272 176.329 176.600 0.002 0.000 1.023 230 K CA -0.170 56.120 56.287 0.005 0.000 1.094 230 K CB 0.007 32.509 32.500 0.003 0.000 0.841 230 K HN 0.400 nan 8.250 nan 0.000 0.523 231 L N 1.617 122.842 121.223 0.004 0.000 2.397 231 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 231 L C 0.250 177.116 176.870 -0.007 0.000 1.148 231 L CA -0.330 54.509 54.840 -0.002 0.000 0.825 231 L CB 0.724 42.785 42.059 0.003 0.000 1.117 231 L HN -0.032 nan 8.230 nan 0.000 0.456 232 R N 3.088 123.576 120.500 -0.020 0.000 2.357 232 R HA 0.290 4.630 4.340 -0.000 0.000 0.296 232 R C -2.252 174.020 176.300 -0.047 0.000 1.052 232 R CA -1.460 54.623 56.100 -0.028 0.000 0.988 232 R CB 0.504 30.783 30.300 -0.034 0.000 1.025 232 R HN 0.324 nan 8.270 nan 0.000 0.469 233 P HA -0.063 nan 4.420 nan 0.000 0.264 233 P C -0.470 176.741 177.300 -0.149 0.000 1.183 233 P CA 0.339 63.405 63.100 -0.056 0.000 0.763 233 P CB 0.976 32.666 31.700 -0.017 0.000 0.807 234 A N 1.845 124.481 122.820 -0.308 0.000 1.997 234 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 234 A C 1.186 178.338 177.584 -0.719 0.000 1.178 234 A CA 1.007 52.668 52.037 -0.627 0.000 0.698 234 A CB -0.730 17.657 19.000 -1.022 0.000 0.842 234 A HN 0.483 nan 8.150 nan 0.000 0.458 235 F N -0.569 119.344 119.950 -0.061 0.000 2.490 235 F HA 0.259 4.786 4.527 0.000 0.000 0.280 235 F C 0.465 176.231 175.800 -0.057 0.000 1.030 235 F CA -0.351 57.602 58.000 -0.077 0.000 1.367 235 F CB 0.042 38.983 39.000 -0.099 0.000 1.131 235 F HN 0.006 nan 8.300 nan 0.000 0.632 236 D N 0.610 121.080 120.400 0.117 0.000 2.329 236 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 236 D C 0.737 177.045 176.300 0.013 0.000 1.088 236 D CA -0.083 53.945 54.000 0.046 0.000 0.835 236 D CB 1.587 42.405 40.800 0.030 0.000 1.078 236 D HN -0.208 nan 8.370 nan 0.000 0.495 237 K N 1.734 122.137 120.400 0.005 0.000 2.360 237 K HA -0.135 4.185 4.320 -0.000 0.000 0.201 237 K C 0.911 177.509 176.600 -0.003 0.000 1.046 237 K CA 1.014 57.297 56.287 -0.006 0.000 0.940 237 K CB 0.076 32.576 32.500 -0.001 0.000 0.748 237 K HN 0.627 nan 8.250 nan 0.000 0.465 238 E N -1.667 118.534 120.200 0.002 0.000 2.887 238 E HA 0.225 4.575 4.350 -0.000 0.000 0.206 238 E C 0.633 177.237 176.600 0.006 0.000 0.983 238 E CA -0.379 56.023 56.400 0.003 0.000 1.141 238 E CB 0.495 30.197 29.700 0.004 0.000 1.061 238 E HN 0.086 nan 8.360 nan 0.000 0.468 239 G N 0.284 109.089 108.800 0.009 0.000 2.666 239 G HA2 0.177 4.137 3.960 -0.000 0.000 0.207 239 G HA3 0.177 4.137 3.960 -0.000 0.000 0.207 239 G C 0.388 175.300 174.900 0.020 0.000 1.481 239 G CA 0.463 45.572 45.100 0.015 0.000 1.071 239 G HN 0.112 nan 8.290 nan 0.000 0.572 240 T N -1.954 112.619 114.554 0.032 0.000 3.092 240 T HA 0.251 4.601 4.350 -0.000 0.000 0.273 240 T C -0.040 174.698 174.700 0.064 0.000 0.898 240 T CA -0.090 62.032 62.100 0.038 0.000 0.868 240 T CB 0.197 69.081 68.868 0.027 0.000 1.228 240 T HN 0.166 nan 8.240 nan 0.000 0.555 241 V N 3.552 123.526 119.914 0.099 0.000 2.439 241 V HA 0.633 4.753 4.120 -0.000 0.000 0.282 241 V C 0.618 176.813 176.094 0.169 0.000 1.039 241 V CA -0.310 62.099 62.300 0.181 0.000 0.913 241 V CB 1.338 33.312 31.823 0.252 0.000 0.983 241 V HN 0.613 nan 8.190 nan 0.000 0.460 242 T N 1.510 116.158 114.554 0.157 0.000 2.888 242 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 242 T C 1.112 175.871 174.700 0.098 0.000 1.063 242 T CA -0.024 62.112 62.100 0.060 0.000 1.010 242 T CB 1.900 70.792 68.868 0.040 0.000 1.214 242 T HN 0.657 nan 8.240 nan 0.000 0.533 243 A N 0.209 123.036 122.820 0.011 0.000 1.978 243 A HA 0.173 4.493 4.320 -0.000 0.000 0.220 243 A C 2.247 179.888 177.584 0.095 0.000 1.170 243 A CA 1.993 54.062 52.037 0.052 0.000 0.636 243 A CB -1.570 17.436 19.000 0.009 0.000 0.810 243 A HN 1.130 nan 8.150 nan 0.000 0.448 244 G N 0.377 109.221 108.800 0.074 0.000 2.426 244 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 244 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 244 G C 1.111 176.068 174.900 0.094 0.000 1.156 244 G CA 1.009 46.148 45.100 0.066 0.000 0.802 244 G HN 0.771 nan 8.290 nan 0.000 0.534 245 N N 0.202 118.978 118.700 0.127 0.000 2.280 245 N HA 0.423 5.163 4.740 -0.000 0.000 0.192 245 N C 0.454 176.079 175.510 0.193 0.000 1.109 245 N CA 0.345 53.492 53.050 0.160 0.000 0.855 245 N CB 0.362 38.941 38.487 0.154 0.000 0.974 245 N HN 0.275 nan 8.380 nan 0.000 0.482 246 A N -0.499 122.438 122.820 0.196 0.000 2.320 246 A HA 0.661 4.981 4.320 -0.000 0.000 0.334 246 A C 0.244 177.823 177.584 -0.008 0.000 1.147 246 A CA -0.654 51.446 52.037 0.104 0.000 0.820 246 A CB 1.034 20.226 19.000 0.320 0.000 1.218 246 A HN 0.202 nan 8.150 nan 0.000 0.482 247 S N -0.341 115.228 115.700 -0.217 0.000 2.606 247 S HA 0.509 4.979 4.470 -0.000 0.000 0.257 247 S C 0.775 175.374 174.600 -0.002 0.000 1.327 247 S CA 0.336 58.493 58.200 -0.072 0.000 0.984 247 S CB 0.408 63.498 63.200 -0.183 0.000 0.941 247 S HN 1.285 nan 8.310 nan 0.000 0.576 248 G N 0.003 108.794 108.800 -0.015 0.000 2.887 248 G HA2 0.616 4.576 3.960 -0.000 0.000 0.277 248 G HA3 0.616 4.576 3.960 -0.000 0.000 0.277 248 G C -1.372 173.378 174.900 -0.250 0.000 1.346 248 G CA -0.903 44.096 45.100 -0.168 0.000 1.058 248 G HN 0.698 nan 8.290 nan 0.000 0.535 249 L N 0.388 121.412 121.223 -0.333 0.000 2.289 249 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 249 L C -0.425 176.294 176.870 -0.251 0.000 1.049 249 L CA -0.635 53.991 54.840 -0.356 0.000 0.804 249 L CB 1.462 43.072 42.059 -0.748 0.000 1.195 249 L HN 0.485 nan 8.230 nan 0.000 0.428 250 N N 0.514 119.132 118.700 -0.136 0.000 2.927 250 N HA 0.458 5.197 4.740 -0.000 0.000 0.248 250 N C -1.939 173.582 175.510 0.019 0.000 1.443 250 N CA -0.922 52.089 53.050 -0.064 0.000 0.870 250 N CB 1.693 40.079 38.487 -0.168 0.000 1.444 250 N HN 0.426 nan 8.380 nan 0.000 0.519 251 D N -0.335 120.108 120.400 0.073 0.000 2.350 251 D HA 0.763 5.403 4.640 -0.000 0.000 0.245 251 D C -0.092 176.273 176.300 0.108 0.000 1.036 251 D CA -0.276 53.787 54.000 0.105 0.000 0.848 251 D CB 1.857 42.795 40.800 0.229 0.000 1.307 251 D HN 0.664 nan 8.370 nan 0.000 0.469 252 G N -0.802 107.975 108.800 -0.037 0.000 2.325 252 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 252 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 252 G C -1.946 172.854 174.900 -0.167 0.000 1.448 252 G CA -0.330 44.704 45.100 -0.110 0.000 0.838 252 G HN 0.604 nan 8.290 nan 0.000 0.579 253 A N -1.043 121.664 122.820 -0.188 0.000 2.469 253 A HA 1.160 5.480 4.320 -0.000 0.000 0.299 253 A C -0.173 177.359 177.584 -0.088 0.000 1.098 253 A CA 0.112 52.061 52.037 -0.146 0.000 0.737 253 A CB 1.768 20.656 19.000 -0.187 0.000 1.312 253 A HN 2.642 nan 8.150 nan 0.000 0.414 254 A N -0.511 122.273 122.820 -0.060 0.000 2.577 254 A HA 0.940 5.260 4.320 -0.000 0.000 0.297 254 A C -0.617 176.955 177.584 -0.020 0.000 1.060 254 A CA 0.214 52.236 52.037 -0.024 0.000 0.697 254 A CB 0.787 19.786 19.000 -0.002 0.000 1.281 254 A HN 2.698 nan 8.150 nan 0.000 0.402 255 A N 0.035 122.856 122.820 0.003 0.000 2.599 255 A HA 1.044 5.364 4.320 -0.000 0.000 0.290 255 A C -0.600 176.995 177.584 0.018 0.000 1.101 255 A CA -0.028 52.005 52.037 -0.008 0.000 0.674 255 A CB 0.982 19.967 19.000 -0.025 0.000 1.277 255 A HN 2.648 nan 8.150 nan 0.000 0.419 256 A N 0.231 123.049 122.820 -0.003 0.000 2.393 256 A HA 0.696 5.016 4.320 -0.000 0.000 0.306 256 A C -0.939 176.639 177.584 -0.010 0.000 1.050 256 A CA -0.392 51.648 52.037 0.005 0.000 0.724 256 A CB 1.082 20.078 19.000 -0.007 0.000 1.248 256 A HN 1.562 nan 8.150 nan 0.000 0.424 257 L N 3.526 124.749 121.223 0.000 0.000 2.281 257 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 257 L C -1.315 175.549 176.870 -0.011 0.000 1.074 257 L CA -0.704 54.133 54.840 -0.005 0.000 0.817 257 L CB 0.399 42.461 42.059 0.006 0.000 1.168 257 L HN 0.520 nan 8.230 nan 0.000 0.434 258 L N 6.943 128.156 121.223 -0.017 0.000 2.325 258 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 258 L C 0.007 176.872 176.870 -0.009 0.000 1.023 258 L CA -0.315 54.515 54.840 -0.017 0.000 0.811 258 L CB 1.451 43.494 42.059 -0.027 0.000 1.249 258 L HN 0.793 nan 8.230 nan 0.000 0.431 259 M N 0.388 119.984 119.600 -0.006 0.000 2.643 259 M HA 0.459 4.939 4.480 -0.000 0.000 0.276 259 M C -0.309 175.991 176.300 0.001 0.000 1.200 259 M CA -0.674 54.626 55.300 -0.000 0.000 0.863 259 M CB 2.081 34.682 32.600 0.002 0.000 1.711 259 M HN 0.460 nan 8.290 nan 0.000 0.492 260 S N 0.117 115.820 115.700 0.005 0.000 2.572 260 S HA 0.050 4.520 4.470 -0.000 0.000 0.267 260 S C 0.669 175.273 174.600 0.007 0.000 1.361 260 S CA 0.748 58.953 58.200 0.007 0.000 1.009 260 S CB 0.939 64.144 63.200 0.009 0.000 0.888 260 S HN 0.985 nan 8.310 nan 0.000 0.553 261 E N 1.424 121.630 120.200 0.009 0.000 2.107 261 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 261 E C 2.143 178.749 176.600 0.009 0.000 0.982 261 E CA 0.947 57.352 56.400 0.010 0.000 0.809 261 E CB -0.573 29.135 29.700 0.013 0.000 0.756 261 E HN 0.845 nan 8.360 nan 0.000 0.459 262 A N 1.064 123.890 122.820 0.010 0.000 1.902 262 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 262 A C 2.017 179.606 177.584 0.008 0.000 1.181 262 A CA 1.802 53.844 52.037 0.009 0.000 0.623 262 A CB -0.544 18.462 19.000 0.010 0.000 0.818 262 A HN 0.347 nan 8.150 nan 0.000 0.443 263 E N 0.236 120.441 120.200 0.008 0.000 2.051 263 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 263 E C 2.047 178.651 176.600 0.006 0.000 0.991 263 E CA 1.634 58.038 56.400 0.007 0.000 0.799 263 E CB -0.490 29.214 29.700 0.007 0.000 0.748 263 E HN 0.448 nan 8.360 nan 0.000 0.449 264 A N 0.186 123.009 122.820 0.005 0.000 1.892 264 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 264 A C 2.505 180.091 177.584 0.004 0.000 1.188 264 A CA 2.342 54.381 52.037 0.003 0.000 0.631 264 A CB -1.331 17.670 19.000 0.001 0.000 0.822 264 A HN 0.362 nan 8.150 nan 0.000 0.447 265 S N -1.077 114.626 115.700 0.005 0.000 2.399 265 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 265 S C 2.133 176.737 174.600 0.006 0.000 1.022 265 S CA 1.370 59.574 58.200 0.005 0.000 0.983 265 S CB -0.351 62.853 63.200 0.006 0.000 0.803 265 S HN 0.606 nan 8.310 nan 0.000 0.480 266 R N 0.225 120.729 120.500 0.006 0.000 2.075 266 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 266 R C 2.211 178.515 176.300 0.006 0.000 1.126 266 R CA 1.221 57.325 56.100 0.006 0.000 0.963 266 R CB -0.175 30.129 30.300 0.006 0.000 0.858 266 R HN 0.320 nan 8.270 nan 0.000 0.435 267 R N -0.216 120.287 120.500 0.006 0.000 2.313 267 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 267 R C 0.669 176.973 176.300 0.007 0.000 0.958 267 R CA 0.476 56.580 56.100 0.006 0.000 1.047 267 R CB 0.459 30.763 30.300 0.007 0.000 0.955 267 R HN 0.362 nan 8.270 nan 0.000 0.481 268 G N 1.830 110.633 108.800 0.006 0.000 2.249 268 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 268 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 268 G C 0.040 174.944 174.900 0.006 0.000 1.036 268 G CA 0.044 45.148 45.100 0.006 0.000 0.824 268 G HN 0.277 nan 8.290 nan 0.000 0.504 269 I N 0.115 120.688 120.570 0.005 0.000 2.331 269 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 269 I C 0.528 176.645 176.117 -0.000 0.000 0.998 269 I CA -0.652 60.650 61.300 0.004 0.000 1.267 269 I CB 1.573 39.575 38.000 0.003 0.000 1.386 269 I HN -0.026 nan 8.210 nan 0.000 0.476 270 Q N 8.047 127.846 119.800 -0.002 0.000 2.389 270 Q HA 0.340 4.680 4.340 -0.000 0.000 0.244 270 Q C -2.332 173.657 176.000 -0.019 0.000 1.056 270 Q CA -1.700 54.098 55.803 -0.007 0.000 0.908 270 Q CB 0.981 29.716 28.738 -0.005 0.000 1.273 270 Q HN 0.322 nan 8.270 nan 0.000 0.471 271 P HA 0.064 nan 4.420 nan 0.000 0.274 271 P C 0.676 177.938 177.300 -0.063 0.000 1.231 271 P CA -0.595 62.483 63.100 -0.036 0.000 0.790 271 P CB 0.882 32.568 31.700 -0.022 0.000 0.951 272 L N 0.291 121.452 121.223 -0.104 0.000 2.362 272 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 272 L C 1.225 178.031 176.870 -0.107 0.000 1.134 272 L CA 1.444 56.184 54.840 -0.167 0.000 0.807 272 L CB -1.719 40.170 42.059 -0.282 0.000 0.927 272 L HN 0.737 nan 8.230 nan 0.000 0.447 273 G N -0.946 107.818 108.800 -0.059 0.000 2.328 273 G HA2 0.227 4.187 3.960 -0.000 0.000 0.299 273 G HA3 0.227 4.187 3.960 -0.000 0.000 0.299 273 G C -1.263 173.636 174.900 -0.001 0.000 1.435 273 G CA -0.930 44.159 45.100 -0.019 0.000 0.865 273 G HN -0.004 nan 8.290 nan 0.000 0.601 274 R N 0.162 120.679 120.500 0.027 0.000 2.514 274 R HA 0.667 5.006 4.340 -0.000 0.000 0.301 274 R C -0.337 175.987 176.300 0.039 0.000 0.962 274 R CA -0.914 55.205 56.100 0.032 0.000 0.882 274 R CB 1.000 31.328 30.300 0.046 0.000 1.143 274 R HN 0.433 nan 8.270 nan 0.000 0.452 275 I N 5.980 126.564 120.570 0.023 0.000 2.379 275 I HA -0.009 4.161 4.170 -0.000 0.000 0.290 275 I C 1.407 177.532 176.117 0.013 0.000 1.063 275 I CA -0.147 61.165 61.300 0.021 0.000 1.351 275 I CB 1.567 39.575 38.000 0.013 0.000 1.410 275 I HN 0.613 nan 8.210 nan 0.000 0.505 276 V N 3.729 123.626 119.914 -0.028 0.000 2.795 276 V HA 0.163 4.283 4.120 -0.000 0.000 0.243 276 V C 0.771 176.789 176.094 -0.127 0.000 1.069 276 V CA 1.364 63.608 62.300 -0.094 0.000 1.089 276 V CB 0.496 32.202 31.823 -0.195 0.000 0.756 276 V HN 0.788 nan 8.190 nan 0.000 0.471 277 S N -0.815 114.814 115.700 -0.119 0.000 2.790 277 S HA 0.735 5.205 4.470 -0.000 0.000 0.292 277 S C -1.214 173.477 174.600 0.151 0.000 1.197 277 S CA -0.083 58.091 58.200 -0.042 0.000 0.851 277 S CB 1.714 64.792 63.200 -0.204 0.000 1.217 277 S HN 1.529 nan 8.310 nan 0.000 0.526 278 W N -0.511 120.738 121.300 -0.084 0.000 2.929 278 W HA 0.734 5.393 4.660 -0.000 0.000 0.363 278 W C -2.067 174.434 176.519 -0.029 0.000 1.168 278 W CA -0.653 56.666 57.345 -0.044 0.000 1.163 278 W CB 0.595 30.042 29.460 -0.023 0.000 1.455 278 W HN 1.634 nan 8.180 nan 0.000 0.568 279 A N 0.971 123.611 122.820 -0.299 0.000 2.583 279 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 279 A C -1.652 175.841 177.584 -0.152 0.000 1.045 279 A CA 0.005 51.622 52.037 -0.699 0.000 0.672 279 A CB 1.214 19.971 19.000 -0.404 0.000 1.283 279 A HN 1.087 nan 8.150 nan 0.000 0.419 280 T N 0.207 114.646 114.554 -0.191 0.000 2.916 280 T HA 0.684 5.034 4.350 -0.000 0.000 0.298 280 T C -1.370 173.328 174.700 -0.004 0.000 1.031 280 T CA -0.226 61.917 62.100 0.071 0.000 0.993 280 T CB 1.119 70.159 68.868 0.287 0.000 1.045 280 T HN 1.506 nan 8.240 nan 0.000 0.454 281 V N 2.617 122.544 119.914 0.022 0.000 3.114 281 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 281 V C 0.777 176.882 176.094 0.018 0.000 1.168 281 V CA -0.927 61.373 62.300 0.001 0.000 1.015 281 V CB 2.172 33.984 31.823 -0.018 0.000 1.050 281 V HN 1.086 nan 8.190 nan 0.000 0.433 282 G N 0.296 109.100 108.800 0.006 0.000 2.462 282 G HA2 0.790 4.750 3.960 -0.000 0.000 0.319 282 G HA3 0.790 4.750 3.960 -0.000 0.000 0.319 282 G C -0.672 174.227 174.900 -0.003 0.000 1.171 282 G CA -0.173 44.929 45.100 0.004 0.000 0.920 282 G HN 1.400 nan 8.290 nan 0.000 0.499 283 V N -2.110 117.800 119.914 -0.007 0.000 3.202 283 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 283 V C -0.780 175.300 176.094 -0.024 0.000 1.283 283 V CA -1.265 61.030 62.300 -0.009 0.000 1.065 283 V CB 1.659 33.486 31.823 0.006 0.000 1.079 283 V HN 0.617 nan 8.190 nan 0.000 0.448 284 D N 1.742 122.130 120.400 -0.021 0.000 2.487 284 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 284 D C -1.688 174.589 176.300 -0.039 0.000 1.154 284 D CA -1.008 52.973 54.000 -0.033 0.000 0.876 284 D CB 1.830 42.615 40.800 -0.024 0.000 1.161 284 D HN 0.410 nan 8.370 nan 0.000 0.478 285 P HA -0.115 nan 4.420 nan 0.000 0.216 285 P C 1.222 178.510 177.300 -0.019 0.000 1.153 285 P CA 1.167 64.244 63.100 -0.037 0.000 0.848 285 P CB 0.234 31.888 31.700 -0.075 0.000 0.787 286 K N -0.295 120.043 120.400 -0.102 0.000 2.127 286 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 286 K C 0.914 177.473 176.600 -0.069 0.000 1.047 286 K CA 1.736 57.938 56.287 -0.141 0.000 0.927 286 K CB -0.482 31.878 32.500 -0.234 0.000 0.716 286 K HN 0.161 nan 8.250 nan 0.000 0.450 287 V N -0.769 119.117 119.914 -0.046 0.000 2.759 287 V HA 0.117 4.237 4.120 -0.000 0.000 0.342 287 V C 0.958 177.047 176.094 -0.009 0.000 1.228 287 V CA -0.453 61.832 62.300 -0.026 0.000 1.302 287 V CB -0.000 31.829 31.823 0.010 0.000 1.496 287 V HN 0.157 nan 8.190 nan 0.000 0.628 288 M N 0.755 120.352 119.600 -0.006 0.000 2.195 288 M HA 0.109 4.589 4.480 -0.000 0.000 0.260 288 M C 1.827 178.138 176.300 0.019 0.000 1.066 288 M CA 2.597 57.908 55.300 0.018 0.000 1.089 288 M CB -1.354 31.275 32.600 0.048 0.000 1.377 288 M HN 0.322 nan 8.290 nan 0.000 0.411 289 G N 0.196 108.993 108.800 -0.004 0.000 2.479 289 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.220 289 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.220 289 G C 1.562 176.445 174.900 -0.029 0.000 1.115 289 G CA 1.310 46.406 45.100 -0.006 0.000 0.757 289 G HN 0.727 nan 8.290 nan 0.000 0.560 290 T N -1.788 112.751 114.554 -0.025 0.000 3.148 290 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 290 T C 2.244 176.942 174.700 -0.004 0.000 1.134 290 T CA 0.936 63.020 62.100 -0.026 0.000 1.051 290 T CB 0.216 69.109 68.868 0.041 0.000 0.959 290 T HN 0.165 nan 8.240 nan 0.000 0.525 291 G N 2.893 111.700 108.800 0.012 0.000 2.513 291 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 291 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 291 G C -0.550 174.366 174.900 0.028 0.000 1.160 291 G CA 0.761 45.877 45.100 0.026 0.000 0.767 291 G HN 0.490 nan 8.290 nan 0.000 0.571 292 P HA -0.011 nan 4.420 nan 0.000 0.223 292 P C 1.757 179.066 177.300 0.016 0.000 1.144 292 P CA 0.571 63.705 63.100 0.057 0.000 0.783 292 P CB -0.013 31.738 31.700 0.085 0.000 0.771 293 I N 1.125 121.674 120.570 -0.035 0.000 2.086 293 I HA -0.122 4.048 4.170 -0.000 0.000 0.233 293 I C -0.318 175.773 176.117 -0.044 0.000 1.060 293 I CA 1.777 63.030 61.300 -0.078 0.000 1.326 293 I CB -2.157 35.803 38.000 -0.068 0.000 1.067 293 I HN 0.004 nan 8.210 nan 0.000 0.398 294 P HA -0.149 nan 4.420 nan 0.000 0.218 294 P C 1.333 178.623 177.300 -0.018 0.000 1.149 294 P CA 1.901 64.989 63.100 -0.019 0.000 0.817 294 P CB -0.031 31.662 31.700 -0.013 0.000 0.785 295 A N 0.099 122.919 122.820 0.000 0.000 1.933 295 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 295 A C 2.503 180.103 177.584 0.027 0.000 1.175 295 A CA 1.970 54.014 52.037 0.011 0.000 0.628 295 A CB -1.383 17.646 19.000 0.049 0.000 0.814 295 A HN 0.170 nan 8.150 nan 0.000 0.444 296 S N -0.872 114.861 115.700 0.055 0.000 2.395 296 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 296 S C 2.079 176.716 174.600 0.062 0.000 1.027 296 S CA 0.851 59.114 58.200 0.105 0.000 0.965 296 S CB -0.225 63.086 63.200 0.186 0.000 0.812 296 S HN 0.579 nan 8.310 nan 0.000 0.482 297 R N 1.213 121.718 120.500 0.009 0.000 2.081 297 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 297 R C 2.346 178.640 176.300 -0.011 0.000 1.131 297 R CA 0.930 57.029 56.100 -0.000 0.000 0.960 297 R CB -0.191 30.095 30.300 -0.023 0.000 0.856 297 R HN 0.113 nan 8.270 nan 0.000 0.436 298 K N 0.922 121.301 120.400 -0.035 0.000 1.985 298 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 298 K C 2.058 178.599 176.600 -0.098 0.000 1.047 298 K CA 1.709 57.951 56.287 -0.076 0.000 0.932 298 K CB -0.532 31.903 32.500 -0.107 0.000 0.716 298 K HN 0.144 nan 8.250 nan 0.000 0.439 299 A N 1.294 124.065 122.820 -0.082 0.000 1.927 299 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 299 A C 2.431 179.953 177.584 -0.105 0.000 1.185 299 A CA 1.782 53.764 52.037 -0.091 0.000 0.639 299 A CB -0.700 18.297 19.000 -0.006 0.000 0.820 299 A HN 0.314 nan 8.150 nan 0.000 0.451 300 L N -1.328 119.879 121.223 -0.027 0.000 2.109 300 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 300 L C 2.621 179.479 176.870 -0.020 0.000 1.086 300 L CA 1.564 56.414 54.840 0.017 0.000 0.760 300 L CB -0.402 41.739 42.059 0.137 0.000 0.910 300 L HN 0.600 nan 8.230 nan 0.000 0.437 301 E N 0.418 120.601 120.200 -0.029 0.000 2.110 301 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 301 E C 2.308 178.861 176.600 -0.078 0.000 0.988 301 E CA 1.126 57.505 56.400 -0.035 0.000 0.804 301 E CB 0.143 29.820 29.700 -0.038 0.000 0.745 301 E HN 0.355 nan 8.360 nan 0.000 0.458 302 R N -0.479 119.944 120.500 -0.129 0.000 2.153 302 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 302 R C 2.190 178.368 176.300 -0.203 0.000 1.072 302 R CA 0.829 56.835 56.100 -0.156 0.000 0.990 302 R CB 0.002 30.186 30.300 -0.194 0.000 0.889 302 R HN 0.126 nan 8.270 nan 0.000 0.452 303 A N 0.140 122.766 122.820 -0.323 0.000 2.119 303 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 303 A C 1.449 178.813 177.584 -0.367 0.000 1.152 303 A CA 0.906 52.588 52.037 -0.592 0.000 0.708 303 A CB -0.254 17.968 19.000 -1.297 0.000 0.805 303 A HN 0.424 nan 8.150 nan 0.000 0.460 304 G N -2.457 106.268 108.800 -0.124 0.000 2.198 304 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 304 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 304 G C -0.187 174.884 174.900 0.284 0.000 1.025 304 G CA 0.400 45.537 45.100 0.062 0.000 0.769 304 G HN 0.370 nan 8.290 nan 0.000 0.507 305 W N -0.107 121.208 121.300 0.025 0.000 2.390 305 W HA 0.740 5.400 4.660 -0.000 0.000 0.362 305 W C 0.739 177.279 176.519 0.036 0.000 1.206 305 W CA -1.497 55.868 57.345 0.033 0.000 1.355 305 W CB 0.730 30.216 29.460 0.043 0.000 1.278 305 W HN 0.017 nan 8.180 nan 0.000 0.653 306 K N 0.832 121.383 120.400 0.251 0.000 2.123 306 K HA 0.362 4.682 4.320 -0.000 0.000 0.248 306 K C 1.226 177.936 176.600 0.183 0.000 0.969 306 K CA -0.772 55.613 56.287 0.163 0.000 0.882 306 K CB 1.742 34.298 32.500 0.094 0.000 1.080 306 K HN 0.251 nan 8.250 nan 0.000 0.441 307 I N 1.174 121.843 120.570 0.165 0.000 2.208 307 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 307 I C 2.233 178.460 176.117 0.183 0.000 1.097 307 I CA 1.733 63.161 61.300 0.213 0.000 1.363 307 I CB -0.461 37.644 38.000 0.176 0.000 1.051 307 I HN 0.971 nan 8.210 nan 0.000 0.413 308 G N 0.603 109.474 108.800 0.117 0.000 2.529 308 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 308 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 308 G C 1.266 176.184 174.900 0.031 0.000 1.177 308 G CA 1.369 46.514 45.100 0.074 0.000 0.773 308 G HN 0.291 nan 8.290 nan 0.000 0.573 309 D N 0.436 120.836 120.400 0.001 0.000 2.200 309 D HA -0.104 4.536 4.640 -0.000 0.000 0.192 309 D C 1.501 177.714 176.300 -0.145 0.000 1.008 309 D CA 0.387 54.317 54.000 -0.118 0.000 0.872 309 D CB -0.419 40.249 40.800 -0.219 0.000 0.923 309 D HN 0.259 nan 8.370 nan 0.000 0.447 310 L N 1.325 122.522 121.223 -0.043 0.000 2.559 310 L HA -0.068 4.272 4.340 -0.000 0.000 0.282 310 L C 1.256 178.086 176.870 -0.067 0.000 1.232 310 L CA 0.352 55.170 54.840 -0.037 0.000 0.885 310 L CB 0.460 42.558 42.059 0.066 0.000 1.131 310 L HN -0.018 nan 8.230 nan 0.000 0.498 311 D N 2.438 122.783 120.400 -0.092 0.000 2.423 311 D HA 0.233 4.873 4.640 -0.000 0.000 0.208 311 D C -0.271 175.981 176.300 -0.081 0.000 1.068 311 D CA 0.411 54.361 54.000 -0.084 0.000 0.860 311 D CB 1.221 41.967 40.800 -0.091 0.000 0.992 311 D HN 0.150 nan 8.370 nan 0.000 0.504 312 L N 0.680 121.849 121.223 -0.090 0.000 2.592 312 L HA 0.288 4.628 4.340 -0.000 0.000 0.258 312 L C -1.668 175.107 176.870 -0.157 0.000 0.926 312 L CA -0.647 54.128 54.840 -0.109 0.000 0.885 312 L CB 2.373 44.391 42.059 -0.069 0.000 1.380 312 L HN -0.347 nan 8.230 nan 0.000 0.415 313 V N 2.702 122.471 119.914 -0.241 0.000 2.876 313 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 313 V C -0.900 175.065 176.094 -0.215 0.000 1.085 313 V CA -0.685 61.410 62.300 -0.343 0.000 0.945 313 V CB 2.198 33.539 31.823 -0.805 0.000 1.017 313 V HN 0.643 nan 8.190 nan 0.000 0.428 314 E N 2.747 122.864 120.200 -0.139 0.000 2.346 314 E HA 0.549 4.899 4.350 -0.000 0.000 0.239 314 E C -0.581 176.015 176.600 -0.006 0.000 0.943 314 E CA -0.238 56.135 56.400 -0.046 0.000 0.751 314 E CB 1.829 31.535 29.700 0.011 0.000 1.241 314 E HN 0.787 nan 8.360 nan 0.000 0.423 315 A N 3.697 126.527 122.820 0.016 0.000 2.253 315 A HA 0.304 4.624 4.320 -0.000 0.000 0.316 315 A C 0.258 177.907 177.584 0.109 0.000 1.327 315 A CA -0.675 51.431 52.037 0.116 0.000 0.917 315 A CB 0.072 19.215 19.000 0.238 0.000 1.162 315 A HN 0.444 nan 8.150 nan 0.000 0.535 316 N N 2.122 120.871 118.700 0.081 0.000 2.447 316 N HA 0.051 4.791 4.740 -0.000 0.000 0.263 316 N C -0.269 175.249 175.510 0.013 0.000 1.226 316 N CA 0.504 53.574 53.050 0.034 0.000 0.906 316 N CB 0.382 38.869 38.487 -0.001 0.000 1.060 316 N HN 0.618 nan 8.380 nan 0.000 0.468 317 E N 2.932 123.141 120.200 0.014 0.000 1.932 317 E HA 0.208 4.558 4.350 -0.000 0.000 0.259 317 E C 0.432 176.939 176.600 -0.155 0.000 1.099 317 E CA -0.463 55.950 56.400 0.022 0.000 0.970 317 E CB 0.483 30.301 29.700 0.197 0.000 1.143 317 E HN 0.679 nan 8.360 nan 0.000 0.441 318 A N 3.335 126.016 122.820 -0.232 0.000 1.902 318 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 318 A C 0.290 177.454 177.584 -0.699 0.000 1.181 318 A CA 1.173 52.930 52.037 -0.466 0.000 0.623 318 A CB 0.042 18.935 19.000 -0.179 0.000 0.818 318 A HN 0.441 nan 8.150 nan 0.000 0.443 319 F N -4.660 115.247 119.950 -0.073 0.000 2.643 319 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 319 F C 1.048 176.774 175.800 -0.123 0.000 1.096 319 F CA -0.423 57.549 58.000 -0.047 0.000 0.953 319 F CB 1.473 40.439 39.000 -0.056 0.000 1.345 319 F HN -0.010 nan 8.300 nan 0.000 0.468 320 A N 0.677 123.551 122.820 0.089 0.000 1.968 320 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 320 A C 2.052 179.451 177.584 -0.309 0.000 1.169 320 A CA 1.693 53.621 52.037 -0.181 0.000 0.638 320 A CB -1.015 18.013 19.000 0.047 0.000 0.812 320 A HN 0.844 nan 8.150 nan 0.000 0.446 321 A N 0.577 123.336 122.820 -0.102 0.000 1.845 321 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 321 A C 2.169 179.616 177.584 -0.227 0.000 1.195 321 A CA 2.037 53.989 52.037 -0.142 0.000 0.616 321 A CB -0.756 18.191 19.000 -0.089 0.000 0.832 321 A HN 0.657 nan 8.150 nan 0.000 0.443 322 Q N 0.193 119.897 119.800 -0.159 0.000 2.124 322 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 322 Q C 1.863 177.709 176.000 -0.257 0.000 0.977 322 Q CA 2.112 57.802 55.803 -0.189 0.000 0.850 322 Q CB -0.963 27.743 28.738 -0.053 0.000 0.901 322 Q HN 0.498 nan 8.270 nan 0.000 0.429 323 A N 0.845 123.502 122.820 -0.272 0.000 1.845 323 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 323 A C 2.422 179.783 177.584 -0.371 0.000 1.195 323 A CA 1.452 53.299 52.037 -0.316 0.000 0.616 323 A CB -1.299 17.393 19.000 -0.514 0.000 0.832 323 A HN 0.634 nan 8.150 nan 0.000 0.443 324 C N -0.760 118.225 119.300 -0.525 0.000 2.403 324 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 324 C C 3.258 178.039 174.990 -0.348 0.000 1.248 324 C CA 0.951 59.763 59.018 -0.345 0.000 1.762 324 C CB -1.547 26.025 27.740 -0.280 0.000 2.014 324 C HN 0.687 nan 8.230 nan 0.000 0.486 325 A N -0.163 122.319 122.820 -0.564 0.000 1.929 325 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 325 A C 2.247 179.273 177.584 -0.930 0.000 1.176 325 A CA 1.650 53.017 52.037 -1.116 0.000 0.628 325 A CB -0.503 17.500 19.000 -1.661 0.000 0.816 325 A HN 0.376 nan 8.150 nan 0.000 0.444 326 V N 0.906 120.501 119.914 -0.532 0.000 2.548 326 V HA -0.188 3.931 4.120 -0.000 0.000 0.249 326 V C 2.145 178.056 176.094 -0.305 0.000 1.055 326 V CA 1.942 64.036 62.300 -0.343 0.000 1.065 326 V CB -0.883 30.852 31.823 -0.147 0.000 0.681 326 V HN 0.515 nan 8.190 nan 0.000 0.462 327 N N 0.187 118.798 118.700 -0.148 0.000 2.216 327 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 327 N C 1.831 177.271 175.510 -0.117 0.000 1.017 327 N CA 1.143 54.199 53.050 0.009 0.000 0.861 327 N CB -0.190 38.410 38.487 0.188 0.000 0.986 327 N HN 0.441 nan 8.380 nan 0.000 0.428 328 K N 0.546 120.850 120.400 -0.161 0.000 2.062 328 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 328 K C 1.626 178.200 176.600 -0.043 0.000 1.051 328 K CA 0.997 57.244 56.287 -0.067 0.000 0.941 328 K CB 0.043 32.527 32.500 -0.026 0.000 0.719 328 K HN 0.143 nan 8.250 nan 0.000 0.440 329 D N 0.385 120.716 120.400 -0.114 0.000 2.085 329 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 329 D C 1.914 178.137 176.300 -0.128 0.000 0.981 329 D CA 1.017 55.023 54.000 0.010 0.000 0.834 329 D CB 0.153 40.991 40.800 0.063 0.000 0.992 329 D HN 0.120 nan 8.370 nan 0.000 0.457 330 L N 0.189 121.207 121.223 -0.341 0.000 2.131 330 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 330 L C 1.899 178.568 176.870 -0.334 0.000 1.092 330 L CA 1.023 55.569 54.840 -0.490 0.000 0.759 330 L CB -0.555 40.827 42.059 -1.128 0.000 0.903 330 L HN 0.308 nan 8.230 nan 0.000 0.435 331 G N -0.499 108.146 108.800 -0.259 0.000 2.168 331 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 331 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 331 G C -0.085 174.860 174.900 0.076 0.000 0.997 331 G CA 0.253 45.320 45.100 -0.056 0.000 0.708 331 G HN 0.423 nan 8.290 nan 0.000 0.520 332 W N 0.498 121.818 121.300 0.034 0.000 2.170 332 W HA 0.628 5.288 4.660 -0.000 0.000 0.336 332 W C 0.061 176.599 176.519 0.031 0.000 1.283 332 W CA -2.492 54.873 57.345 0.033 0.000 1.224 332 W CB 0.329 29.812 29.460 0.038 0.000 1.132 332 W HN 0.095 nan 8.180 nan 0.000 0.571 333 D N 3.331 123.900 120.400 0.281 0.000 2.520 333 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 333 D C -1.266 175.116 176.300 0.138 0.000 1.160 333 D CA -1.199 52.893 54.000 0.154 0.000 0.877 333 D CB 1.259 42.105 40.800 0.077 0.000 1.150 333 D HN 0.116 nan 8.370 nan 0.000 0.494 334 P HA -0.116 nan 4.420 nan 0.000 0.220 334 P C 1.315 178.632 177.300 0.029 0.000 1.148 334 P CA 0.892 64.061 63.100 0.116 0.000 0.803 334 P CB 0.061 31.837 31.700 0.127 0.000 0.782 335 S N 0.592 116.300 115.700 0.013 0.000 2.399 335 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 335 S C 1.789 176.361 174.600 -0.046 0.000 1.022 335 S CA 1.387 59.577 58.200 -0.017 0.000 0.983 335 S CB -1.622 61.572 63.200 -0.011 0.000 0.803 335 S HN 0.370 nan 8.310 nan 0.000 0.480 336 I N -0.526 120.006 120.570 -0.064 0.000 3.812 336 I HA 0.357 4.527 4.170 -0.000 0.000 0.320 336 I C -0.561 175.460 176.117 -0.159 0.000 1.276 336 I CA -0.391 60.848 61.300 -0.102 0.000 1.164 336 I CB 0.061 37.999 38.000 -0.104 0.000 1.009 336 I HN -0.019 nan 8.210 nan 0.000 0.431 337 V N 3.000 122.824 119.914 -0.150 0.000 2.370 337 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 337 V C -0.061 175.983 176.094 -0.084 0.000 1.023 337 V CA -0.664 61.529 62.300 -0.177 0.000 0.857 337 V CB 0.594 32.317 31.823 -0.167 0.000 0.985 337 V HN 0.520 nan 8.190 nan 0.000 0.443 338 N N 2.777 121.434 118.700 -0.071 0.000 2.725 338 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 338 N C 0.922 176.404 175.510 -0.047 0.000 1.031 338 N CA 0.801 53.833 53.050 -0.029 0.000 0.720 338 N CB -1.041 37.447 38.487 0.002 0.000 0.930 338 N HN 0.492 nan 8.380 nan 0.000 0.543 339 V N -0.346 119.533 119.914 -0.058 0.000 2.688 339 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 339 V C 1.351 177.402 176.094 -0.073 0.000 1.084 339 V CA 1.717 63.977 62.300 -0.068 0.000 1.103 339 V CB -0.112 31.670 31.823 -0.070 0.000 0.688 339 V HN 0.471 nan 8.190 nan 0.000 0.480 340 N N 0.011 118.677 118.700 -0.056 0.000 2.328 340 N HA 0.378 5.117 4.740 -0.000 0.000 0.247 340 N C 0.522 176.064 175.510 0.054 0.000 1.165 340 N CA 0.868 53.870 53.050 -0.080 0.000 0.873 340 N CB 0.933 39.297 38.487 -0.205 0.000 1.125 340 N HN 0.488 nan 8.380 nan 0.000 0.513 341 G N -0.840 107.972 108.800 0.019 0.000 2.728 341 G HA2 0.097 4.057 3.960 -0.000 0.000 0.294 341 G HA3 0.097 4.057 3.960 -0.000 0.000 0.294 341 G C -0.207 174.725 174.900 0.054 0.000 1.342 341 G CA -0.549 44.566 45.100 0.026 0.000 0.866 341 G HN 0.518 nan 8.290 nan 0.000 0.534 342 G N -2.764 106.061 108.800 0.042 0.000 2.921 342 G HA2 0.812 4.772 3.960 -0.000 0.000 0.291 342 G HA3 0.812 4.772 3.960 -0.000 0.000 0.291 342 G C 1.025 175.970 174.900 0.076 0.000 1.370 342 G CA 1.029 46.170 45.100 0.070 0.000 0.847 342 G HN 2.036 nan 8.290 nan 0.000 0.532 343 A N -0.708 122.154 122.820 0.069 0.000 2.024 343 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 343 A C 2.291 179.932 177.584 0.095 0.000 1.164 343 A CA 1.507 53.577 52.037 0.055 0.000 0.643 343 A CB -0.609 18.366 19.000 -0.042 0.000 0.806 343 A HN 0.553 nan 8.150 nan 0.000 0.451 344 I N -0.419 120.210 120.570 0.099 0.000 2.118 344 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 344 I C 2.972 179.179 176.117 0.150 0.000 1.070 344 I CA 1.512 62.890 61.300 0.130 0.000 1.327 344 I CB -0.337 37.745 38.000 0.137 0.000 1.034 344 I HN 0.390 nan 8.210 nan 0.000 0.405 345 A N 0.398 123.267 122.820 0.082 0.000 1.874 345 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 345 A C 2.236 179.879 177.584 0.099 0.000 1.189 345 A CA 1.234 53.284 52.037 0.022 0.000 0.615 345 A CB -0.659 18.339 19.000 -0.004 0.000 0.830 345 A HN 0.362 nan 8.150 nan 0.000 0.443 346 I N -1.302 119.337 120.570 0.115 0.000 2.406 346 I HA 0.205 4.375 4.170 -0.000 0.000 0.249 346 I C 1.312 177.544 176.117 0.191 0.000 1.122 346 I CA 1.038 62.382 61.300 0.073 0.000 1.431 346 I CB -0.180 37.810 38.000 -0.017 0.000 1.087 346 I HN 0.553 nan 8.210 nan 0.000 0.424 347 G N -0.049 108.890 108.800 0.233 0.000 2.479 347 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.686 347 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.686 347 G C -1.091 173.850 174.900 0.069 0.000 1.295 347 G CA -0.756 44.383 45.100 0.065 0.000 0.922 347 G HN 0.303 nan 8.290 nan 0.000 0.582 348 H N 1.005 119.992 119.070 -0.138 0.000 2.607 348 H HA 0.560 5.115 4.556 -0.000 0.000 0.248 348 H C -2.416 172.851 175.328 -0.101 0.000 1.355 348 H CA -2.031 53.956 56.048 -0.102 0.000 1.524 348 H CB 1.421 31.111 29.762 -0.120 0.000 1.563 348 H HN 0.367 nan 8.280 nan 0.000 0.509 349 P HA 0.082 nan 4.420 nan 0.000 0.252 349 P C 1.292 178.432 177.300 -0.267 0.000 1.727 349 P CA -0.011 62.982 63.100 -0.178 0.000 1.134 349 P CB -0.082 31.570 31.700 -0.081 0.000 1.876 350 I N 1.765 122.064 120.570 -0.453 0.000 3.530 350 I HA -0.397 3.773 4.170 -0.000 0.000 0.172 350 I C 2.367 178.357 176.117 -0.212 0.000 0.797 350 I CA 2.401 63.425 61.300 -0.460 0.000 1.045 350 I CB -1.601 36.228 38.000 -0.285 0.000 0.803 350 I HN 0.303 nan 8.210 nan 0.000 0.309 351 G N -0.708 108.012 108.800 -0.133 0.000 2.509 351 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 351 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 351 G C 1.561 176.420 174.900 -0.067 0.000 1.124 351 G CA 0.739 45.792 45.100 -0.078 0.000 0.776 351 G HN 0.644 nan 8.290 nan 0.000 0.547 352 A N -0.004 122.770 122.820 -0.076 0.000 2.132 352 A HA 0.303 4.623 4.320 -0.000 0.000 0.213 352 A C 2.438 180.012 177.584 -0.018 0.000 1.154 352 A CA 1.447 53.451 52.037 -0.055 0.000 0.753 352 A CB -0.308 18.653 19.000 -0.066 0.000 0.826 352 A HN 0.266 nan 8.150 nan 0.000 0.469 353 S N -0.122 115.579 115.700 0.001 0.000 2.370 353 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 353 S C 2.020 176.667 174.600 0.079 0.000 1.033 353 S CA 1.628 59.877 58.200 0.082 0.000 1.011 353 S CB -0.432 62.909 63.200 0.235 0.000 0.852 353 S HN 0.720 nan 8.310 nan 0.000 0.457 354 G N 0.476 109.314 108.800 0.063 0.000 2.422 354 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 354 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 354 G C 1.528 176.453 174.900 0.041 0.000 1.146 354 G CA 0.879 46.013 45.100 0.058 0.000 0.769 354 G HN 0.610 nan 8.290 nan 0.000 0.547 355 A N 0.125 122.957 122.820 0.020 0.000 2.014 355 A HA 0.123 4.442 4.320 -0.000 0.000 0.218 355 A C 2.356 179.964 177.584 0.040 0.000 1.163 355 A CA 1.368 53.415 52.037 0.017 0.000 0.652 355 A CB -0.314 18.680 19.000 -0.010 0.000 0.808 355 A HN 0.231 nan 8.150 nan 0.000 0.449 356 R N 0.785 121.310 120.500 0.042 0.000 2.070 356 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 356 R C 2.106 178.455 176.300 0.082 0.000 1.138 356 R CA 2.046 58.178 56.100 0.055 0.000 0.936 356 R CB -0.760 29.567 30.300 0.045 0.000 0.839 356 R HN 0.735 nan 8.270 nan 0.000 0.429 357 I N -1.521 119.097 120.570 0.080 0.000 2.493 357 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 357 I C 2.346 178.516 176.117 0.089 0.000 1.160 357 I CA 1.116 62.469 61.300 0.088 0.000 1.445 357 I CB -0.410 37.637 38.000 0.077 0.000 1.086 357 I HN 0.081 nan 8.210 nan 0.000 0.433 358 L N 1.386 122.657 121.223 0.079 0.000 2.046 358 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 358 L C 2.505 179.438 176.870 0.105 0.000 1.077 358 L CA 1.731 56.615 54.840 0.073 0.000 0.747 358 L CB -0.645 41.445 42.059 0.051 0.000 0.896 358 L HN 0.447 nan 8.230 nan 0.000 0.432 359 N N -0.749 118.041 118.700 0.149 0.000 2.025 359 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 359 N C 1.583 177.299 175.510 0.343 0.000 1.044 359 N CA 2.236 55.453 53.050 0.279 0.000 0.851 359 N CB -0.249 38.386 38.487 0.247 0.000 1.036 359 N HN 0.341 nan 8.380 nan 0.000 0.422 360 T N 2.505 117.204 114.554 0.243 0.000 2.653 360 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 360 T C 2.024 176.824 174.700 0.167 0.000 1.035 360 T CA 1.069 63.306 62.100 0.227 0.000 1.154 360 T CB -0.524 68.469 68.868 0.208 0.000 0.862 360 T HN 0.135 nan 8.240 nan 0.000 0.441 361 L N 0.709 122.000 121.223 0.114 0.000 1.989 361 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 361 L C 2.277 179.173 176.870 0.042 0.000 1.071 361 L CA 1.682 56.557 54.840 0.059 0.000 0.749 361 L CB -0.662 41.421 42.059 0.041 0.000 0.890 361 L HN 0.261 nan 8.230 nan 0.000 0.431 362 L N -1.833 119.408 121.223 0.029 0.000 2.046 362 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 362 L C 2.381 179.148 176.870 -0.173 0.000 1.077 362 L CA 1.442 56.221 54.840 -0.101 0.000 0.747 362 L CB -0.478 41.454 42.059 -0.211 0.000 0.896 362 L HN 0.230 nan 8.230 nan 0.000 0.432 363 F N -0.222 119.739 119.950 0.019 0.000 2.293 363 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 363 F C 2.588 178.384 175.800 -0.008 0.000 1.089 363 F CA 0.966 58.974 58.000 0.012 0.000 1.377 363 F CB 0.015 39.031 39.000 0.027 0.000 1.051 363 F HN 0.039 nan 8.300 nan 0.000 0.511 364 E N 0.245 120.529 120.200 0.140 0.000 2.216 364 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 364 E C 2.099 178.707 176.600 0.013 0.000 0.988 364 E CA 1.009 57.439 56.400 0.049 0.000 0.834 364 E CB -0.233 29.476 29.700 0.016 0.000 0.772 364 E HN 0.330 nan 8.360 nan 0.000 0.479 365 M N 0.029 119.631 119.600 0.003 0.000 2.132 365 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 365 M C 2.271 178.556 176.300 -0.024 0.000 1.065 365 M CA 1.505 56.794 55.300 -0.019 0.000 1.122 365 M CB -0.088 32.496 32.600 -0.026 0.000 1.365 365 M HN 0.017 nan 8.290 nan 0.000 0.411 366 K N 0.535 120.918 120.400 -0.030 0.000 2.026 366 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 366 K C 2.065 178.664 176.600 -0.001 0.000 1.048 366 K CA 1.774 58.045 56.287 -0.028 0.000 0.929 366 K CB -0.120 32.352 32.500 -0.047 0.000 0.713 366 K HN 0.353 nan 8.250 nan 0.000 0.439 367 R N 1.020 121.530 120.500 0.017 0.000 2.062 367 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 367 R C 2.294 178.590 176.300 -0.006 0.000 1.128 367 R CA 1.685 57.793 56.100 0.014 0.000 0.960 367 R CB -0.458 29.854 30.300 0.021 0.000 0.855 367 R HN 0.213 nan 8.270 nan 0.000 0.432 368 R N -0.205 120.286 120.500 -0.014 0.000 2.240 368 R HA 0.169 4.509 4.340 -0.000 0.000 0.203 368 R C 0.739 177.025 176.300 -0.024 0.000 1.011 368 R CA 0.866 56.952 56.100 -0.023 0.000 1.007 368 R CB -0.025 30.256 30.300 -0.031 0.000 0.911 368 R HN 0.424 nan 8.270 nan 0.000 0.468 369 G N 0.313 109.100 108.800 -0.023 0.000 2.204 369 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 369 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 369 G C 0.036 174.916 174.900 -0.033 0.000 1.062 369 G CA -0.086 44.999 45.100 -0.025 0.000 0.798 369 G HN 0.677 nan 8.290 nan 0.000 0.496 370 A N -0.735 122.064 122.820 -0.036 0.000 2.363 370 A HA 0.795 5.115 4.320 -0.000 0.000 0.270 370 A C 1.257 178.814 177.584 -0.045 0.000 1.121 370 A CA 0.500 52.509 52.037 -0.045 0.000 0.800 370 A CB 0.473 19.445 19.000 -0.046 0.000 1.052 370 A HN 0.499 nan 8.150 nan 0.000 0.493 371 R N 1.099 121.560 120.500 -0.064 0.000 2.075 371 R HA 0.106 4.446 4.340 -0.000 0.000 0.220 371 R C -0.053 176.205 176.300 -0.070 0.000 1.118 371 R CA 1.009 57.070 56.100 -0.065 0.000 0.986 371 R CB -0.087 30.159 30.300 -0.090 0.000 0.884 371 R HN 0.643 nan 8.270 nan 0.000 0.439 372 K N 0.695 121.010 120.400 -0.142 0.000 2.206 372 K HA 0.554 4.874 4.320 -0.000 0.000 0.264 372 K C -0.402 176.189 176.600 -0.017 0.000 0.967 372 K CA -0.458 55.722 56.287 -0.178 0.000 0.844 372 K CB 2.113 34.230 32.500 -0.638 0.000 1.099 372 K HN 0.190 nan 8.250 nan 0.000 0.441 373 G N 2.021 110.908 108.800 0.146 0.000 2.574 373 G HA2 0.700 4.660 3.960 -0.000 0.000 0.299 373 G HA3 0.700 4.660 3.960 -0.000 0.000 0.299 373 G C -1.832 173.186 174.900 0.195 0.000 1.298 373 G CA -0.674 44.494 45.100 0.113 0.000 0.952 373 G HN 0.495 nan 8.290 nan 0.000 0.477 374 L N 0.731 122.011 121.223 0.094 0.000 2.464 374 L HA 0.825 5.165 4.340 -0.000 0.000 0.266 374 L C -0.265 176.625 176.870 0.033 0.000 0.965 374 L CA -0.719 54.181 54.840 0.100 0.000 0.833 374 L CB 1.962 44.104 42.059 0.139 0.000 1.296 374 L HN 0.819 nan 8.230 nan 0.000 0.405 375 A N 2.847 125.708 122.820 0.069 0.000 2.340 375 A HA 0.876 5.196 4.320 -0.000 0.000 0.331 375 A C -0.590 177.058 177.584 0.107 0.000 1.140 375 A CA -0.391 51.684 52.037 0.065 0.000 0.801 375 A CB 1.905 20.944 19.000 0.065 0.000 1.234 375 A HN 0.650 nan 8.150 nan 0.000 0.469 376 T N 0.560 115.183 114.554 0.115 0.000 2.840 376 T HA 0.631 4.981 4.350 -0.000 0.000 0.317 376 T C -1.882 172.893 174.700 0.126 0.000 1.401 376 T CA -0.302 61.886 62.100 0.147 0.000 1.028 376 T CB 0.605 69.603 68.868 0.217 0.000 1.317 376 T HN 0.665 nan 8.240 nan 0.000 0.495 377 L N 2.297 123.591 121.223 0.118 0.000 2.465 377 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 377 L C 0.084 177.007 176.870 0.088 0.000 0.988 377 L CA -0.902 53.995 54.840 0.095 0.000 0.827 377 L CB 1.748 43.866 42.059 0.098 0.000 1.397 377 L HN 0.968 nan 8.230 nan 0.000 0.410 378 C N 0.420 119.762 119.300 0.071 0.000 2.382 378 C HA 0.893 5.352 4.460 -0.000 0.000 0.363 378 C C -0.057 174.987 174.990 0.091 0.000 1.213 378 C CA -0.881 58.179 59.018 0.071 0.000 2.363 378 C CB 0.157 27.930 27.740 0.056 0.000 2.397 378 C HN 0.647 nan 8.230 nan 0.000 0.573 379 I N 1.827 122.452 120.570 0.092 0.000 2.533 379 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 379 I C 0.922 177.101 176.117 0.103 0.000 1.056 379 I CA -0.308 61.054 61.300 0.103 0.000 1.057 379 I CB 1.698 39.756 38.000 0.097 0.000 1.240 379 I HN 1.047 nan 8.210 nan 0.000 0.423 380 G N 2.673 111.542 108.800 0.116 0.000 2.484 380 G HA2 0.381 4.341 3.960 -0.000 0.000 0.235 380 G HA3 0.381 4.341 3.960 -0.000 0.000 0.235 380 G C 0.992 175.977 174.900 0.142 0.000 1.282 380 G CA 0.603 45.775 45.100 0.121 0.000 0.857 380 G HN 1.219 nan 8.290 nan 0.000 0.571 381 G N -0.135 108.775 108.800 0.183 0.000 2.234 381 G HA2 0.230 4.190 3.960 -0.000 0.000 0.260 381 G HA3 0.230 4.190 3.960 -0.000 0.000 0.260 381 G C 1.199 176.140 174.900 0.068 0.000 0.987 381 G CA 0.979 46.224 45.100 0.243 0.000 0.625 381 G HN 2.781 nan 8.290 nan 0.000 0.532 382 G N -0.986 107.849 108.800 0.059 0.000 2.953 382 G HA2 0.227 4.187 3.960 -0.000 0.000 0.203 382 G HA3 0.227 4.187 3.960 -0.000 0.000 0.203 382 G C -0.270 174.645 174.900 0.026 0.000 1.094 382 G CA 0.570 45.681 45.100 0.018 0.000 1.016 382 G HN 1.162 nan 8.290 nan 0.000 0.535 383 M N -0.593 119.036 119.600 0.049 0.000 2.618 383 M HA 0.709 5.189 4.480 -0.000 0.000 0.281 383 M C 0.265 176.603 176.300 0.062 0.000 1.267 383 M CA -0.451 54.881 55.300 0.054 0.000 0.845 383 M CB 2.548 35.191 32.600 0.070 0.000 1.732 383 M HN 0.596 nan 8.290 nan 0.000 0.461 384 G N 0.442 109.281 108.800 0.064 0.000 2.513 384 G HA2 0.677 4.637 3.960 -0.000 0.000 0.317 384 G HA3 0.677 4.637 3.960 -0.000 0.000 0.317 384 G C -2.087 172.875 174.900 0.102 0.000 1.277 384 G CA -0.571 44.573 45.100 0.074 0.000 0.955 384 G HN 0.543 nan 8.290 nan 0.000 0.484 385 V N 0.836 120.825 119.914 0.125 0.000 2.769 385 V HA 0.949 5.069 4.120 -0.000 0.000 0.312 385 V C -0.349 175.846 176.094 0.168 0.000 1.061 385 V CA -0.087 62.318 62.300 0.175 0.000 0.931 385 V CB 1.757 33.690 31.823 0.183 0.000 1.010 385 V HN 1.614 nan 8.190 nan 0.000 0.433 386 A N 6.484 129.429 122.820 0.209 0.000 2.604 386 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 386 A C -1.234 176.482 177.584 0.220 0.000 1.067 386 A CA -0.510 51.636 52.037 0.182 0.000 0.683 386 A CB 1.943 21.031 19.000 0.147 0.000 1.281 386 A HN 1.256 nan 8.150 nan 0.000 0.407 387 M N 1.800 121.503 119.600 0.172 0.000 2.271 387 M HA 0.478 4.958 4.480 -0.000 0.000 0.285 387 M C -1.810 174.548 176.300 0.096 0.000 1.059 387 M CA -0.243 55.155 55.300 0.163 0.000 0.940 387 M CB 1.409 34.094 32.600 0.142 0.000 1.636 387 M HN 0.733 nan 8.290 nan 0.000 0.460 388 C N 5.569 124.886 119.300 0.028 0.000 2.415 388 C HA 0.612 5.072 4.460 -0.000 0.000 0.369 388 C C -0.071 174.915 174.990 -0.007 0.000 1.279 388 C CA -0.644 58.346 59.018 -0.048 0.000 1.886 388 C CB -0.308 27.184 27.740 -0.413 0.000 2.468 388 C HN 0.589 nan 8.230 nan 0.000 0.553 389 I N 3.113 123.766 120.570 0.139 0.000 2.474 389 I HA 0.484 4.654 4.170 -0.000 0.000 0.294 389 I C -0.058 176.239 176.117 0.300 0.000 1.005 389 I CA -0.339 61.053 61.300 0.153 0.000 1.113 389 I CB 1.589 39.648 38.000 0.098 0.000 1.289 389 I HN 0.705 nan 8.210 nan 0.000 0.436 390 E N 3.291 123.632 120.200 0.236 0.000 2.224 390 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 390 E C -0.641 176.022 176.600 0.104 0.000 0.878 390 E CA -0.449 56.093 56.400 0.237 0.000 0.759 390 E CB 1.629 31.522 29.700 0.322 0.000 1.164 390 E HN 0.653 nan 8.360 nan 0.000 0.414 391 S N 4.625 120.360 115.700 0.059 0.000 2.565 391 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 391 S C 0.073 174.683 174.600 0.016 0.000 1.309 391 S CA -0.701 57.510 58.200 0.017 0.000 1.043 391 S CB 0.559 63.754 63.200 -0.007 0.000 0.939 391 S HN 0.534 nan 8.310 nan 0.000 0.504 392 L N 0.000 121.227 121.223 0.006 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.008 0.000 0.813 392 L CB 0.000 42.063 42.059 0.007 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502