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 1izl_1_M DATA FIRST_RESID 43 DATA SEQUENCE INLSGKLLGA HVAHAGLIVF WAGAMTLFEL AHFIPEKPMY EQGLILIPHI DATA SEQUENCE ATLGWGXXXX XXXVDTFPFF VVGVVHLISS AVLGFGGVYH AIRGPETLXX DATA SEQUENCE XXXXXXXXWK DKNKMTTILG FHLIVLGIGA LLLVAKAMFF XXLYDTWAPG DATA SEQUENCE GGDVRVIXXX XXXXXXXXXX XXKSPFGGEG WIVSVNNLED VVGGHIWIGL DATA SEQUENCE ICIAGGIWHI LTTXXGWARR AFIWSGEAYL SYSLGALSMM GFIATCFVWF DATA SEQUENCE NNTVYPXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVGGVAT EINSVNFVSP RSWLATSHFV LAFFFLVGHL DATA SEQUENCE WHAGRARAAA AGFEXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXX?? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ????? 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 43 I HA 0.000 nan 4.170 nan 0.000 0.288 43 I C 0.000 176.123 176.117 0.010 0.000 1.063 43 I CA 0.000 61.306 61.300 0.010 0.000 1.566 43 I CB 0.000 38.007 38.000 0.011 0.000 1.214 44 N N -1.032 117.674 118.700 0.010 0.000 3.539 44 N HA 1.091 5.831 4.740 0.000 0.000 0.329 44 N C 0.699 176.215 175.510 0.011 0.000 1.510 44 N CA 0.996 54.052 53.050 0.010 0.000 0.654 44 N CB 0.735 39.226 38.487 0.007 0.000 2.690 44 N HN 2.654 nan 8.380 nan 0.000 0.567 45 L N -2.929 118.300 121.223 0.009 0.000 3.316 45 L HA 0.899 5.239 4.340 0.000 0.000 0.300 45 L C 0.998 177.872 176.870 0.007 0.000 1.128 45 L CA 1.502 56.348 54.840 0.009 0.000 1.111 45 L CB -0.781 41.283 42.059 0.010 0.000 1.687 45 L HN 1.846 nan 8.230 nan 0.000 0.594 46 S N -1.512 114.190 115.700 0.004 0.000 2.605 46 S HA 0.812 5.282 4.470 0.000 0.000 0.279 46 S C 0.394 174.996 174.600 0.003 0.000 1.166 46 S CA 0.473 58.676 58.200 0.004 0.000 0.975 46 S CB 0.845 64.046 63.200 0.001 0.000 1.111 46 S HN 2.184 nan 8.310 nan 0.000 0.465 47 G N 0.866 109.669 108.800 0.004 0.000 1.812 47 G HA2 0.466 4.426 3.960 0.000 0.000 0.053 47 G HA3 0.466 4.426 3.960 0.000 0.000 0.053 47 G C 0.700 175.603 174.900 0.006 0.000 0.844 47 G CA 0.710 45.812 45.100 0.004 0.000 1.151 47 G HN 1.648 nan 8.290 nan 0.000 0.362 48 K N 0.554 120.957 120.400 0.006 0.000 2.790 48 K HA 0.769 5.089 4.320 0.000 0.000 0.229 48 K C 2.119 178.723 176.600 0.007 0.000 1.040 48 K CA 1.448 57.739 56.287 0.007 0.000 1.211 48 K CB -0.856 31.648 32.500 0.006 0.000 1.002 48 K HN 1.950 nan 8.250 nan 0.000 0.479 49 L N -1.288 119.939 121.223 0.007 0.000 2.551 49 L HA 0.402 4.742 4.340 0.000 0.000 0.228 49 L C 2.930 179.804 176.870 0.007 0.000 1.153 49 L CA 1.746 56.590 54.840 0.007 0.000 0.851 49 L CB -1.567 40.495 42.059 0.006 0.000 0.959 49 L HN 0.656 nan 8.230 nan 0.000 0.451 50 L N -0.935 120.293 121.223 0.009 0.000 2.156 50 L HA 0.295 4.635 4.340 0.000 0.000 0.208 50 L C 2.728 179.606 176.870 0.013 0.000 1.095 50 L CA 2.120 56.967 54.840 0.013 0.000 0.770 50 L CB -1.846 40.224 42.059 0.019 0.000 0.914 50 L HN 0.535 nan 8.230 nan 0.000 0.439 51 G N -1.440 107.367 108.800 0.011 0.000 2.572 51 G HA2 0.166 4.126 3.960 0.000 0.000 0.216 51 G HA3 0.166 4.126 3.960 0.000 0.000 0.216 51 G C 1.698 176.603 174.900 0.009 0.000 1.133 51 G CA 0.972 46.078 45.100 0.011 0.000 0.791 51 G HN 0.920 nan 8.290 nan 0.000 0.538 52 A N -0.303 122.522 122.820 0.008 0.000 2.168 52 A HA 0.245 4.565 4.320 0.000 0.000 0.215 52 A C 2.032 179.619 177.584 0.005 0.000 1.152 52 A CA 1.846 53.887 52.037 0.007 0.000 0.716 52 A CB -0.668 18.335 19.000 0.006 0.000 0.794 52 A HN 0.671 nan 8.150 nan 0.000 0.465 53 H N -2.422 116.650 119.070 0.004 0.000 2.582 53 H HA 0.495 5.051 4.556 0.000 0.000 0.269 53 H C 1.998 177.331 175.328 0.008 0.000 0.962 53 H CA 1.367 57.416 56.048 0.001 0.000 1.230 53 H CB -0.519 29.238 29.762 -0.008 0.000 1.445 53 H HN 0.485 nan 8.280 nan 0.000 0.528 54 V N 0.467 120.389 119.914 0.013 0.000 2.446 54 V HA 0.375 4.495 4.120 0.000 0.000 0.244 54 V C 2.661 178.762 176.094 0.012 0.000 1.039 54 V CA 1.895 64.205 62.300 0.016 0.000 1.045 54 V CB -1.200 30.633 31.823 0.017 0.000 0.681 54 V HN 0.765 nan 8.190 nan 0.000 0.459 55 A N -0.457 122.369 122.820 0.010 0.000 2.168 55 A HA 0.100 4.421 4.320 0.000 0.000 0.215 55 A C 1.997 179.586 177.584 0.009 0.000 1.152 55 A CA 1.892 53.934 52.037 0.009 0.000 0.716 55 A CB -1.089 17.916 19.000 0.008 0.000 0.794 55 A HN 1.207 nan 8.150 nan 0.000 0.465 56 H N -2.580 116.495 119.070 0.009 0.000 2.582 56 H HA 0.554 5.110 4.556 0.000 0.000 0.269 56 H C 2.110 177.443 175.328 0.009 0.000 0.962 56 H CA 1.199 57.252 56.048 0.008 0.000 1.230 56 H CB -0.209 29.557 29.762 0.007 0.000 1.445 56 H HN 0.645 nan 8.280 nan 0.000 0.528 57 A N 0.369 123.195 122.820 0.010 0.000 2.030 57 A HA 0.307 4.627 4.320 0.000 0.000 0.215 57 A C 2.739 180.330 177.584 0.010 0.000 1.164 57 A CA 1.254 53.298 52.037 0.011 0.000 0.697 57 A CB -0.575 18.433 19.000 0.014 0.000 0.827 57 A HN 0.661 nan 8.150 nan 0.000 0.457 58 G N -0.929 107.877 108.800 0.010 0.000 2.603 58 G HA2 0.261 4.221 3.960 0.000 0.000 0.214 58 G HA3 0.261 4.221 3.960 0.000 0.000 0.214 58 G C 1.227 176.131 174.900 0.007 0.000 1.140 58 G CA 1.034 46.139 45.100 0.008 0.000 0.800 58 G HN 0.887 nan 8.290 nan 0.000 0.533 59 L N -0.144 121.083 121.223 0.007 0.000 2.529 59 L HA 0.655 4.995 4.340 0.000 0.000 0.223 59 L C 2.772 179.646 176.870 0.006 0.000 1.113 59 L CA 1.378 56.222 54.840 0.006 0.000 0.861 59 L CB -1.133 40.929 42.059 0.006 0.000 1.012 59 L HN 0.380 nan 8.230 nan 0.000 0.461 60 I N -1.918 118.656 120.570 0.007 0.000 3.265 60 I HA 0.539 4.710 4.170 0.000 0.000 0.282 60 I C 2.407 178.527 176.117 0.006 0.000 1.207 60 I CA 1.594 62.898 61.300 0.007 0.000 1.449 60 I CB -0.504 37.501 38.000 0.009 0.000 1.121 60 I HN 0.393 nan 8.210 nan 0.000 0.442 61 V N -0.922 118.996 119.914 0.006 0.000 2.725 61 V HA 0.183 4.303 4.120 0.000 0.000 0.247 61 V C 2.635 178.731 176.094 0.004 0.000 1.058 61 V CA 2.296 64.600 62.300 0.006 0.000 1.080 61 V CB -1.128 30.700 31.823 0.007 0.000 0.713 61 V HN 0.852 nan 8.190 nan 0.000 0.465 62 F N -1.750 118.202 119.950 0.003 0.000 2.710 62 F HA 0.261 4.788 4.527 0.000 0.000 0.298 62 F C 2.195 177.994 175.800 -0.001 0.000 1.137 62 F CA 1.496 59.497 58.000 0.001 0.000 1.444 62 F CB -1.239 37.762 39.000 0.002 0.000 1.111 62 F HN 0.639 nan 8.300 nan 0.000 0.580 63 W N -0.743 120.557 121.300 -0.001 0.000 2.762 63 W HA 0.517 5.177 4.660 0.000 0.000 0.265 63 W C 2.274 178.790 176.519 -0.006 0.000 1.263 63 W CA 0.939 58.282 57.345 -0.004 0.000 1.411 63 W CB -0.766 28.693 29.460 -0.002 0.000 1.065 63 W HN 0.527 nan 8.180 nan 0.000 0.609 64 A N 0.436 123.254 122.820 -0.003 0.000 2.044 64 A HA 0.354 4.674 4.320 0.000 0.000 0.213 64 A C 2.343 179.925 177.584 -0.004 0.000 1.169 64 A CA 1.768 53.803 52.037 -0.003 0.000 0.724 64 A CB -1.036 17.965 19.000 0.002 0.000 0.840 64 A HN 0.729 nan 8.150 nan 0.000 0.463 65 G N -0.456 108.342 108.800 -0.002 0.000 2.411 65 G HA2 0.171 4.131 3.960 0.000 0.000 0.213 65 G HA3 0.171 4.131 3.960 0.000 0.000 0.213 65 G C 1.625 176.522 174.900 -0.005 0.000 1.166 65 G CA 0.991 46.090 45.100 -0.002 0.000 0.802 65 G HN 0.654 nan 8.290 nan 0.000 0.533 66 A N 0.152 122.968 122.820 -0.006 0.000 2.014 66 A HA 0.313 4.634 4.320 0.000 0.000 0.218 66 A C 2.649 180.225 177.584 -0.013 0.000 1.163 66 A CA 2.345 54.377 52.037 -0.008 0.000 0.652 66 A CB -0.485 18.510 19.000 -0.008 0.000 0.808 66 A HN 0.669 nan 8.150 nan 0.000 0.449 67 M N -1.283 118.308 119.600 -0.015 0.000 2.492 67 M HA 0.240 4.720 4.480 0.000 0.000 0.262 67 M C 2.242 178.528 176.300 -0.023 0.000 1.090 67 M CA 2.370 57.657 55.300 -0.023 0.000 1.110 67 M CB -2.189 30.395 32.600 -0.026 0.000 1.407 67 M HN 0.675 nan 8.290 nan 0.000 0.470 68 T N -0.977 113.567 114.554 -0.016 0.000 3.031 68 T HA 0.466 4.817 4.350 0.000 0.000 0.254 68 T C 2.075 176.768 174.700 -0.011 0.000 1.060 68 T CA 2.069 64.161 62.100 -0.013 0.000 1.135 68 T CB -0.679 68.185 68.868 -0.007 0.000 0.896 68 T HN 1.076 nan 8.240 nan 0.000 0.472 69 L N -0.157 121.060 121.223 -0.010 0.000 2.240 69 L HA 0.563 4.903 4.340 0.000 0.000 0.211 69 L C 2.809 179.672 176.870 -0.011 0.000 1.106 69 L CA 1.932 56.767 54.840 -0.008 0.000 0.793 69 L CB -2.157 39.898 42.059 -0.006 0.000 0.927 69 L HN 0.683 nan 8.230 nan 0.000 0.446 70 F N -0.073 119.868 119.950 -0.014 0.000 2.664 70 F HA 0.404 4.931 4.527 0.000 0.000 0.296 70 F C 2.353 178.140 175.800 -0.021 0.000 1.125 70 F CA 1.976 59.966 58.000 -0.017 0.000 1.444 70 F CB -0.859 38.129 39.000 -0.019 0.000 1.114 70 F HN 0.570 nan 8.300 nan 0.000 0.576 71 E N 0.072 120.258 120.200 -0.023 0.000 2.307 71 E HA 0.325 4.675 4.350 0.000 0.000 0.195 71 E C 2.218 178.806 176.600 -0.019 0.000 0.975 71 E CA 1.041 57.425 56.400 -0.027 0.000 0.878 71 E CB -1.074 28.605 29.700 -0.035 0.000 0.845 71 E HN 1.083 nan 8.360 nan 0.000 0.488 72 L N 0.040 121.255 121.223 -0.013 0.000 2.217 72 L HA 0.622 4.962 4.340 0.000 0.000 0.211 72 L C 2.838 179.704 176.870 -0.007 0.000 1.107 72 L CA 2.238 57.073 54.840 -0.008 0.000 0.783 72 L CB -1.150 40.906 42.059 -0.004 0.000 0.919 72 L HN 0.653 nan 8.230 nan 0.000 0.442 73 A N -1.839 120.976 122.820 -0.009 0.000 2.147 73 A HA 0.256 4.576 4.320 0.000 0.000 0.211 73 A C 2.178 179.756 177.584 -0.009 0.000 1.160 73 A CA 1.443 53.476 52.037 -0.007 0.000 0.781 73 A CB -0.988 18.008 19.000 -0.007 0.000 0.842 73 A HN 1.075 nan 8.150 nan 0.000 0.475 74 H N -2.661 116.401 119.070 -0.013 0.000 2.384 74 H HA 0.343 4.899 4.556 0.000 0.000 0.300 74 H C 1.673 176.993 175.328 -0.013 0.000 1.057 74 H CA 1.697 57.736 56.048 -0.015 0.000 1.370 74 H CB -0.713 29.036 29.762 -0.021 0.000 1.417 74 H HN 0.675 nan 8.280 nan 0.000 0.527 75 F N -0.462 119.480 119.950 -0.013 0.000 2.593 75 F HA 0.593 5.120 4.527 0.000 0.000 0.172 75 F C 2.946 178.743 175.800 -0.005 0.000 1.020 75 F CA 0.407 58.401 58.000 -0.010 0.000 0.945 75 F CB -0.587 38.406 39.000 -0.012 0.000 2.122 75 F HN 1.367 nan 8.300 nan 0.000 0.690 76 I N -0.911 119.657 120.570 -0.002 0.000 6.679 76 I HA 0.058 4.228 4.170 0.000 0.000 0.126 76 I C -0.145 175.973 176.117 0.002 0.000 1.811 76 I CA 1.354 62.654 61.300 0.001 0.000 2.117 76 I CB -3.010 34.991 38.000 0.001 0.000 3.492 76 I HN 1.644 nan 8.210 nan 0.000 0.193 77 P HA 0.202 nan 4.420 nan 0.000 0.206 77 P C 1.351 178.653 177.300 0.004 0.000 1.142 77 P CA 4.892 67.993 63.100 0.002 0.000 0.946 77 P CB 0.156 31.858 31.700 0.003 0.000 0.777 78 E N -4.978 115.225 120.200 0.006 0.000 2.094 78 E HA 0.366 4.716 4.350 0.000 0.000 0.254 78 E C 1.616 178.222 176.600 0.009 0.000 1.086 78 E CA 1.766 58.170 56.400 0.007 0.000 1.741 78 E CB -0.710 28.993 29.700 0.006 0.000 3.572 78 E HN 0.761 nan 8.360 nan 0.000 0.995 79 K N -0.652 119.753 120.400 0.009 0.000 2.598 79 K HA 0.675 4.995 4.320 0.000 0.000 0.214 79 K C -0.542 176.064 176.600 0.011 0.000 1.575 79 K CA 1.114 57.409 56.287 0.012 0.000 1.042 79 K CB -0.168 32.339 32.500 0.012 0.000 1.338 79 K HN 0.972 nan 8.250 nan 0.000 0.590 80 P HA 0.715 nan 4.420 nan 0.000 0.252 80 P C 0.264 177.567 177.300 0.006 0.000 1.727 80 P CA 0.646 63.749 63.100 0.006 0.000 1.134 80 P CB -0.767 30.936 31.700 0.005 0.000 1.876 81 M N -0.345 119.259 119.600 0.006 0.000 2.066 81 M HA 0.600 5.080 4.480 0.000 0.000 0.203 81 M C 1.805 178.107 176.300 0.003 0.000 1.145 81 M CA 0.621 55.925 55.300 0.007 0.000 1.084 81 M CB -1.237 31.370 32.600 0.011 0.000 1.177 81 M HN 1.579 nan 8.290 nan 0.000 0.588 82 Y N -3.640 116.663 120.300 0.005 0.000 4.753 82 Y HA 0.128 4.678 4.550 0.000 0.000 0.232 82 Y C 0.603 176.514 175.900 0.018 0.000 1.029 82 Y CA 1.759 59.864 58.100 0.007 0.000 1.996 82 Y CB -2.972 35.483 38.460 -0.008 0.000 1.602 82 Y HN 2.532 nan 8.280 nan 0.000 0.621 83 E N -0.350 119.859 120.200 0.014 0.000 2.103 83 E HA 0.738 5.088 4.350 0.000 0.000 0.254 83 E C 0.491 177.093 176.600 0.002 0.000 0.940 83 E CA 0.513 56.922 56.400 0.015 0.000 0.771 83 E CB -0.093 29.613 29.700 0.010 0.000 1.153 83 E HN 2.578 nan 8.360 nan 0.000 0.428 84 Q N -0.360 119.441 119.800 0.001 0.000 2.369 84 Q HA 0.247 4.587 4.340 0.000 0.000 0.339 84 Q C 0.480 176.464 176.000 -0.027 0.000 1.305 84 Q CA 1.173 56.954 55.803 -0.036 0.000 0.876 84 Q CB -1.969 26.731 28.738 -0.063 0.000 1.016 84 Q HN 2.317 nan 8.270 nan 0.000 0.313 85 G N -1.428 107.362 108.800 -0.016 0.000 4.494 85 G HA2 0.660 4.620 3.960 0.000 0.000 0.238 85 G HA3 0.660 4.620 3.960 0.000 0.000 0.238 85 G C 0.847 175.750 174.900 0.006 0.000 3.102 85 G CA 0.980 46.076 45.100 -0.007 0.000 0.616 85 G HN 2.059 nan 8.290 nan 0.000 0.237 86 L N -0.332 120.891 121.223 -0.000 0.000 2.240 86 L HA 0.518 4.859 4.340 0.000 0.000 0.211 86 L C 2.913 179.792 176.870 0.016 0.000 1.106 86 L CA 2.615 57.467 54.840 0.020 0.000 0.793 86 L CB -1.192 40.880 42.059 0.022 0.000 0.927 86 L HN 0.922 nan 8.230 nan 0.000 0.446 87 I N -1.860 118.712 120.570 0.004 0.000 3.081 87 I HA 0.467 4.638 4.170 0.000 0.000 0.274 87 I C 2.617 178.739 176.117 0.009 0.000 1.178 87 I CA 1.613 62.917 61.300 0.006 0.000 1.460 87 I CB -0.794 37.204 38.000 -0.003 0.000 1.137 87 I HN 0.612 nan 8.210 nan 0.000 0.443 88 L N 0.013 121.240 121.223 0.007 0.000 2.478 88 L HA 0.371 4.711 4.340 0.000 0.000 0.223 88 L C 2.686 179.567 176.870 0.018 0.000 1.140 88 L CA 1.938 56.784 54.840 0.010 0.000 0.842 88 L CB -1.981 40.081 42.059 0.005 0.000 0.953 88 L HN 0.847 nan 8.230 nan 0.000 0.452 89 I N -0.898 119.685 120.570 0.022 0.000 2.233 89 I HA -0.013 4.157 4.170 0.000 0.000 0.243 89 I C 0.972 177.110 176.117 0.034 0.000 1.093 89 I CA 1.853 63.171 61.300 0.030 0.000 1.380 89 I CB -2.011 36.010 38.000 0.034 0.000 1.067 89 I HN 0.470 nan 8.210 nan 0.000 0.413 90 P HA 0.007 nan 4.420 nan 0.000 0.230 90 P C 1.586 178.905 177.300 0.030 0.000 1.158 90 P CA 1.907 65.026 63.100 0.033 0.000 0.769 90 P CB -0.576 31.142 31.700 0.030 0.000 0.807 91 H N -0.481 118.605 119.070 0.026 0.000 2.333 91 H HA 0.005 4.562 4.556 0.000 0.000 0.302 91 H C 2.051 177.394 175.328 0.026 0.000 1.075 91 H CA 1.702 57.764 56.048 0.023 0.000 1.348 91 H CB -1.476 28.297 29.762 0.019 0.000 1.393 91 H HN 0.157 nan 8.280 nan 0.000 0.509 92 I N 1.202 121.790 120.570 0.030 0.000 2.567 92 I HA 0.396 4.567 4.170 0.000 0.000 0.257 92 I C 2.665 178.803 176.117 0.035 0.000 1.184 92 I CA 1.614 62.934 61.300 0.033 0.000 1.451 92 I CB -1.713 36.311 38.000 0.039 0.000 1.089 92 I HN 0.893 nan 8.210 nan 0.000 0.441 93 A N -0.367 122.476 122.820 0.038 0.000 2.281 93 A HA 0.479 4.799 4.320 0.000 0.000 0.231 93 A C 1.558 179.165 177.584 0.038 0.000 1.317 93 A CA 1.622 53.684 52.037 0.041 0.000 0.959 93 A CB -1.380 17.648 19.000 0.046 0.000 0.900 93 A HN 1.363 nan 8.150 nan 0.000 0.497 94 T N -3.482 111.091 114.554 0.032 0.000 3.500 94 T HA 0.503 4.853 4.350 0.000 0.000 0.285 94 T C 0.263 174.977 174.700 0.024 0.000 0.851 94 T CA 0.929 63.047 62.100 0.030 0.000 0.962 94 T CB -0.245 68.642 68.868 0.030 0.000 1.195 94 T HN 1.588 nan 8.240 nan 0.000 0.576 95 L N 0.712 121.948 121.223 0.022 0.000 2.811 95 L HA 0.789 5.129 4.340 0.000 0.000 0.251 95 L C -0.263 176.618 176.870 0.018 0.000 0.971 95 L CA -0.012 54.839 54.840 0.019 0.000 0.990 95 L CB 0.909 42.978 42.059 0.016 0.000 1.320 95 L HN 1.427 nan 8.230 nan 0.000 0.473 96 G N -0.074 108.737 108.800 0.019 0.000 2.167 96 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 96 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 96 G C -0.446 174.466 174.900 0.020 0.000 1.842 96 G CA 0.790 45.901 45.100 0.019 0.000 1.035 96 G HN 2.223 nan 8.290 nan 0.000 0.489 97 W N 0.898 122.208 121.300 0.017 0.000 1.763 97 W HA 0.888 5.548 4.660 0.000 0.000 0.619 97 W C 0.778 177.308 176.519 0.018 0.000 1.755 97 W CA -0.286 57.068 57.345 0.016 0.000 1.933 97 W CB 0.075 29.543 29.460 0.012 0.000 3.002 97 W HN 1.336 nan 8.180 nan 0.000 0.782 107 D N 0.580 120.985 120.400 0.008 0.000 2.347 107 D HA 0.321 4.961 4.640 0.000 0.000 0.213 107 D C 1.626 177.930 176.300 0.008 0.000 0.985 107 D CA 2.226 56.231 54.000 0.009 0.000 0.879 107 D CB -0.421 40.386 40.800 0.011 0.000 0.919 107 D HN 1.486 nan 8.370 nan 0.000 0.526 108 T N -2.584 111.974 114.554 0.006 0.000 3.227 108 T HA 0.376 4.726 4.350 0.000 0.000 0.257 108 T C 1.347 176.050 174.700 0.005 0.000 1.162 108 T CA 1.219 63.322 62.100 0.005 0.000 1.051 108 T CB -1.078 67.793 68.868 0.004 0.000 0.953 108 T HN 0.770 nan 8.240 nan 0.000 0.535 109 F N -0.081 119.872 119.950 0.005 0.000 2.639 109 F HA 0.749 5.276 4.527 0.000 0.000 0.300 109 F C -0.459 175.345 175.800 0.005 0.000 1.109 109 F CA 0.034 58.036 58.000 0.005 0.000 1.335 109 F CB -0.281 38.721 39.000 0.004 0.000 1.014 109 F HN 0.416 nan 8.300 nan 0.000 0.537 110 P HA 0.342 nan 4.420 nan 0.000 0.531 110 P C 1.278 178.583 177.300 0.008 0.000 1.118 110 P CA 1.553 64.657 63.100 0.007 0.000 2.451 110 P CB -0.115 31.590 31.700 0.008 0.000 1.174 111 F N -1.738 118.216 119.950 0.008 0.000 2.315 111 F HA 0.440 4.967 4.527 0.000 0.000 0.284 111 F C 2.297 178.101 175.800 0.006 0.000 1.049 111 F CA 1.571 59.576 58.000 0.008 0.000 1.323 111 F CB -1.076 37.929 39.000 0.009 0.000 1.113 111 F HN 0.223 nan 8.300 nan 0.000 0.544 112 F N 0.651 120.604 119.950 0.005 0.000 2.710 112 F HA 0.431 4.958 4.527 0.000 0.000 0.298 112 F C 2.313 178.115 175.800 0.003 0.000 1.137 112 F CA 1.205 59.206 58.000 0.003 0.000 1.444 112 F CB -1.186 37.815 39.000 0.002 0.000 1.111 112 F HN 0.435 nan 8.300 nan 0.000 0.580 113 V N -0.053 119.863 119.914 0.004 0.000 2.725 113 V HA 0.229 4.349 4.120 0.000 0.000 0.247 113 V C 2.421 178.518 176.094 0.004 0.000 1.058 113 V CA 1.955 64.257 62.300 0.004 0.000 1.080 113 V CB -0.777 31.048 31.823 0.004 0.000 0.713 113 V HN 0.576 nan 8.190 nan 0.000 0.465 114 V N 0.050 119.967 119.914 0.005 0.000 2.788 114 V HA 0.197 4.318 4.120 0.000 0.000 0.251 114 V C 2.399 178.496 176.094 0.005 0.000 1.068 114 V CA 2.382 64.686 62.300 0.006 0.000 1.090 114 V CB -0.751 31.077 31.823 0.007 0.000 0.710 114 V HN 0.462 nan 8.190 nan 0.000 0.467 115 G N -0.242 108.561 108.800 0.004 0.000 2.396 115 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 115 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 115 G C 1.548 176.449 174.900 0.002 0.000 1.166 115 G CA 1.656 46.758 45.100 0.003 0.000 0.793 115 G HN 0.966 nan 8.290 nan 0.000 0.533 116 V N 0.744 120.659 119.914 0.002 0.000 2.626 116 V HA 0.300 4.420 4.120 0.000 0.000 0.252 116 V C 2.861 178.956 176.094 0.002 0.000 1.067 116 V CA 2.474 64.775 62.300 0.001 0.000 1.081 116 V CB -0.629 31.195 31.823 0.001 0.000 0.686 116 V HN 0.407 nan 8.190 nan 0.000 0.468 117 V N -0.922 118.994 119.914 0.003 0.000 3.129 117 V HA 0.068 4.188 4.120 0.000 0.000 0.259 117 V C 2.234 178.330 176.094 0.004 0.000 1.116 117 V CA 2.644 64.945 62.300 0.003 0.000 1.127 117 V CB -1.439 30.386 31.823 0.003 0.000 0.742 117 V HN 0.846 nan 8.190 nan 0.000 0.474 118 H N -1.489 117.583 119.070 0.004 0.000 2.431 118 H HA 0.400 4.956 4.556 0.000 0.000 0.295 118 H C 2.104 177.434 175.328 0.004 0.000 1.038 118 H CA 1.962 58.013 56.048 0.005 0.000 1.360 118 H CB -0.026 29.739 29.762 0.005 0.000 1.433 118 H HN 0.839 nan 8.280 nan 0.000 0.536 119 L N 0.915 122.140 121.223 0.003 0.000 2.209 119 L HA 0.404 4.744 4.340 0.000 0.000 0.207 119 L C 3.004 179.875 176.870 0.002 0.000 1.094 119 L CA 1.889 56.731 54.840 0.002 0.000 0.790 119 L CB -1.671 40.388 42.059 0.001 0.000 0.932 119 L HN 0.888 nan 8.230 nan 0.000 0.447 120 I N -1.099 119.472 120.570 0.002 0.000 3.111 120 I HA 0.413 4.583 4.170 0.000 0.000 0.272 120 I C 2.538 178.657 176.117 0.003 0.000 1.268 120 I CA 2.006 63.308 61.300 0.002 0.000 1.467 120 I CB -1.378 36.623 38.000 0.002 0.000 1.087 120 I HN 0.692 nan 8.210 nan 0.000 0.467 121 S N -0.430 115.272 115.700 0.003 0.000 2.502 121 S HA 0.436 4.906 4.470 0.000 0.000 0.215 121 S C 2.227 176.830 174.600 0.005 0.000 1.009 121 S CA 1.209 59.411 58.200 0.004 0.000 0.908 121 S CB -0.261 62.941 63.200 0.004 0.000 0.801 121 S HN 0.886 nan 8.310 nan 0.000 0.505 122 S N 1.199 116.902 115.700 0.005 0.000 2.412 122 S HA 0.607 5.077 4.470 0.000 0.000 0.223 122 S C 2.142 176.745 174.600 0.006 0.000 1.048 122 S CA 1.076 59.280 58.200 0.006 0.000 0.954 122 S CB -0.521 62.683 63.200 0.006 0.000 0.840 122 S HN 0.802 nan 8.310 nan 0.000 0.503 123 A N 0.720 123.542 122.820 0.004 0.000 2.168 123 A HA 0.487 4.807 4.320 0.000 0.000 0.215 123 A C 2.206 179.792 177.584 0.004 0.000 1.152 123 A CA 1.394 53.433 52.037 0.004 0.000 0.716 123 A CB -0.896 18.106 19.000 0.003 0.000 0.794 123 A HN 1.003 nan 8.150 nan 0.000 0.465 124 V N -1.265 118.651 119.914 0.004 0.000 2.649 124 V HA 0.214 4.334 4.120 0.000 0.000 0.248 124 V C 2.577 178.673 176.094 0.004 0.000 1.054 124 V CA 2.109 64.412 62.300 0.004 0.000 1.073 124 V CB -0.823 31.002 31.823 0.003 0.000 0.699 124 V HN 0.596 nan 8.190 nan 0.000 0.463 125 L N -0.556 120.670 121.223 0.005 0.000 2.307 125 L HA 0.511 4.851 4.340 0.000 0.000 0.211 125 L C 2.443 179.318 176.870 0.008 0.000 1.099 125 L CA 1.896 56.740 54.840 0.007 0.000 0.816 125 L CB -1.429 40.635 42.059 0.008 0.000 0.952 125 L HN 0.498 nan 8.230 nan 0.000 0.455 126 G N -2.030 106.774 108.800 0.007 0.000 2.494 126 G HA2 0.118 4.078 3.960 0.000 0.000 0.216 126 G HA3 0.118 4.078 3.960 0.000 0.000 0.216 126 G C 1.521 176.425 174.900 0.006 0.000 1.140 126 G CA 1.496 46.600 45.100 0.008 0.000 0.801 126 G HN 0.795 nan 8.290 nan 0.000 0.536 127 F N 1.123 121.076 119.950 0.005 0.000 2.234 127 F HA 0.352 4.879 4.527 0.000 0.000 0.296 127 F C 2.607 178.409 175.800 0.004 0.000 1.089 127 F CA 1.294 59.296 58.000 0.004 0.000 1.343 127 F CB -0.806 38.196 39.000 0.003 0.000 1.040 127 F HN 0.270 nan 8.300 nan 0.000 0.498 128 G N -0.721 108.082 108.800 0.005 0.000 2.683 128 G HA2 0.269 4.229 3.960 0.000 0.000 0.213 128 G HA3 0.269 4.229 3.960 0.000 0.000 0.213 128 G C 1.757 176.660 174.900 0.005 0.000 1.142 128 G CA 1.031 46.134 45.100 0.004 0.000 0.793 128 G HN 0.812 nan 8.290 nan 0.000 0.534 129 G N 0.434 109.238 108.800 0.007 0.000 2.683 129 G HA2 0.239 4.199 3.960 0.000 0.000 0.213 129 G HA3 0.239 4.199 3.960 0.000 0.000 0.213 129 G C 1.561 176.466 174.900 0.008 0.000 1.142 129 G CA 0.941 46.046 45.100 0.008 0.000 0.793 129 G HN 0.536 nan 8.290 nan 0.000 0.534 130 V N -0.093 119.826 119.914 0.007 0.000 3.444 130 V HA 0.193 4.313 4.120 0.000 0.000 0.271 130 V C 2.332 178.430 176.094 0.006 0.000 1.188 130 V CA 1.866 64.171 62.300 0.007 0.000 1.168 130 V CB -1.553 30.274 31.823 0.006 0.000 0.810 130 V HN 0.548 nan 8.190 nan 0.000 0.500 131 Y N -1.235 119.069 120.300 0.006 0.000 2.578 131 Y HA 0.191 4.741 4.550 0.000 0.000 0.297 131 Y C 2.175 178.078 175.900 0.005 0.000 1.176 131 Y CA 1.943 60.046 58.100 0.005 0.000 1.315 131 Y CB -1.773 36.690 38.460 0.004 0.000 1.031 131 Y HN 0.866 nan 8.280 nan 0.000 0.524 132 H N -1.654 117.420 119.070 0.007 0.000 2.525 132 H HA 0.551 5.107 4.556 0.000 0.000 0.275 132 H C 2.042 177.374 175.328 0.007 0.000 0.984 132 H CA 0.934 56.986 56.048 0.007 0.000 1.264 132 H CB -0.065 29.702 29.762 0.009 0.000 1.432 132 H HN 0.808 nan 8.280 nan 0.000 0.549 133 A N -0.342 122.482 122.820 0.007 0.000 2.577 133 A HA 0.640 4.960 4.320 0.000 0.000 0.280 133 A C 1.493 179.080 177.584 0.006 0.000 1.331 133 A CA 0.917 52.958 52.037 0.006 0.000 0.935 133 A CB -0.816 18.189 19.000 0.007 0.000 1.082 133 A HN 1.336 nan 8.150 nan 0.000 0.525 134 I N -3.712 116.861 120.570 0.005 0.000 5.144 134 I HA 0.648 4.818 4.170 0.000 0.000 0.368 134 I C 0.848 176.967 176.117 0.004 0.000 1.191 134 I CA 1.135 62.438 61.300 0.005 0.000 1.502 134 I CB -0.824 37.178 38.000 0.004 0.000 1.842 134 I HN 0.693 nan 8.210 nan 0.000 0.617 135 R N -0.151 120.351 120.500 0.004 0.000 3.041 135 R HA 0.955 5.295 4.340 0.000 0.000 0.254 135 R C 1.400 177.702 176.300 0.003 0.000 1.244 135 R CA 0.284 56.386 56.100 0.003 0.000 1.023 135 R CB -0.293 30.008 30.300 0.003 0.000 1.332 135 R HN 2.365 nan 8.270 nan 0.000 0.463 136 G N -1.871 106.931 108.800 0.003 0.000 2.645 136 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 136 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 136 G C -1.035 173.867 174.900 0.002 0.000 1.331 136 G CA 0.649 45.751 45.100 0.003 0.000 0.890 136 G HN 1.757 nan 8.290 nan 0.000 0.572 137 P HA 0.951 nan 4.420 nan 0.000 0.294 137 P C -0.307 176.994 177.300 0.002 0.000 1.413 137 P CA 1.223 64.325 63.100 0.002 0.000 0.982 137 P CB 0.537 32.237 31.700 0.001 0.000 1.035 138 E N 1.403 121.605 120.200 0.002 0.000 2.341 138 E HA 0.534 4.884 4.350 0.000 0.000 0.256 138 E C 0.395 176.996 176.600 0.002 0.000 1.125 138 E CA 0.774 57.176 56.400 0.003 0.000 0.939 138 E CB -0.759 28.942 29.700 0.003 0.000 0.991 138 E HN 1.244 nan 8.360 nan 0.000 0.458 139 T N -1.118 113.437 114.554 0.003 0.000 3.802 139 T HA 0.683 5.033 4.350 0.000 0.000 0.397 139 T C 0.000 174.702 174.700 0.003 0.000 1.404 139 T CA -0.089 62.012 62.100 0.002 0.000 1.151 139 T CB -0.619 68.250 68.868 0.001 0.000 1.329 139 T HN 1.660 nan 8.240 nan 0.000 0.474 152 K N 0.609 121.009 120.400 -0.001 0.000 3.320 152 K HA 0.694 5.014 4.320 0.000 0.000 0.194 152 K C 0.581 177.182 176.600 0.002 0.000 1.085 152 K CA 1.056 57.343 56.287 -0.001 0.000 0.901 152 K CB 0.245 32.742 32.500 -0.005 0.000 0.765 152 K HN 2.636 nan 8.250 nan 0.000 0.480 153 D N -1.027 119.379 120.400 0.010 0.000 2.911 153 D HA 0.004 4.645 4.640 0.000 0.000 0.227 153 D C 0.389 176.699 176.300 0.017 0.000 1.164 153 D CA 1.937 55.951 54.000 0.023 0.000 0.782 153 D CB -2.444 38.372 40.800 0.026 0.000 1.094 153 D HN 1.546 nan 8.370 nan 0.000 0.425 154 K N -1.478 118.917 120.400 -0.008 0.000 2.172 154 K HA 0.798 5.118 4.320 0.000 0.000 0.276 154 K C 1.512 178.064 176.600 -0.080 0.000 1.013 154 K CA 0.934 57.197 56.287 -0.040 0.000 0.913 154 K CB 0.127 32.600 32.500 -0.045 0.000 1.055 154 K HN 1.308 nan 8.250 nan 0.000 0.461 155 N N 0.999 119.600 118.700 -0.164 0.000 2.216 155 N HA -0.109 4.631 4.740 0.000 0.000 0.183 155 N C 2.276 177.619 175.510 -0.278 0.000 1.017 155 N CA 2.063 54.913 53.050 -0.333 0.000 0.861 155 N CB -0.671 37.380 38.487 -0.727 0.000 0.986 155 N HN 0.903 nan 8.380 nan 0.000 0.428 156 K N -0.655 119.619 120.400 -0.210 0.000 2.097 156 K HA 0.326 4.646 4.320 0.000 0.000 0.205 156 K C 2.651 179.191 176.600 -0.100 0.000 1.050 156 K CA 2.211 58.407 56.287 -0.152 0.000 0.938 156 K CB -1.358 31.070 32.500 -0.120 0.000 0.718 156 K HN 0.810 nan 8.250 nan 0.000 0.442 157 M N 0.542 120.094 119.600 -0.080 0.000 2.388 157 M HA 0.261 4.741 4.480 0.000 0.000 0.265 157 M C 2.652 178.930 176.300 -0.037 0.000 1.088 157 M CA 2.269 57.540 55.300 -0.049 0.000 1.134 157 M CB -1.676 30.902 32.600 -0.035 0.000 1.384 157 M HN 0.665 nan 8.290 nan 0.000 0.447 158 T N -0.877 113.649 114.554 -0.047 0.000 3.055 158 T HA 0.260 4.611 4.350 0.000 0.000 0.265 158 T C 1.957 176.645 174.700 -0.019 0.000 1.111 158 T CA 2.497 64.584 62.100 -0.022 0.000 1.118 158 T CB -1.100 67.762 68.868 -0.010 0.000 0.909 158 T HN 0.701 nan 8.240 nan 0.000 0.501 159 T N 0.657 115.182 114.554 -0.050 0.000 2.812 159 T HA 0.355 4.706 4.350 0.000 0.000 0.264 159 T C 2.299 176.989 174.700 -0.017 0.000 1.042 159 T CA 2.264 64.341 62.100 -0.039 0.000 1.140 159 T CB -0.672 68.153 68.868 -0.072 0.000 0.870 159 T HN 0.595 nan 8.240 nan 0.000 0.445 160 I N 0.559 121.116 120.570 -0.021 0.000 3.226 160 I HA 0.689 4.859 4.170 0.000 0.000 0.277 160 I C 1.679 177.798 176.117 0.003 0.000 1.243 160 I CA 0.698 61.991 61.300 -0.011 0.000 1.459 160 I CB -1.705 36.284 38.000 -0.019 0.000 1.093 160 I HN 0.663 nan 8.210 nan 0.000 0.453 161 L N -0.672 120.557 121.223 0.010 0.000 2.469 161 L HA 0.815 5.156 4.340 0.000 0.000 0.253 161 L C 1.784 178.692 176.870 0.064 0.000 1.143 161 L CA -0.207 54.652 54.840 0.032 0.000 0.804 161 L CB -0.565 41.510 42.059 0.026 0.000 1.214 161 L HN 1.913 nan 8.230 nan 0.000 0.476 162 G N -2.557 106.314 108.800 0.118 0.000 2.246 162 G HA2 0.059 4.020 3.960 0.000 0.000 0.273 162 G HA3 0.059 4.020 3.960 0.000 0.000 0.273 162 G C 0.188 175.247 174.900 0.265 0.000 1.055 162 G CA 0.454 45.682 45.100 0.213 0.000 0.851 162 G HN 2.539 nan 8.290 nan 0.000 0.500 163 F N 0.793 120.833 119.950 0.150 0.000 2.651 163 F HA 0.442 4.969 4.527 0.000 0.000 0.367 163 F C 1.096 176.862 175.800 -0.057 0.000 1.225 163 F CA 0.514 58.535 58.000 0.034 0.000 1.310 163 F CB -0.851 38.130 39.000 -0.032 0.000 1.724 163 F HN 0.596 nan 8.300 nan 0.000 0.662 164 H N 1.698 120.769 119.070 0.000 0.000 2.592 164 H HA 0.228 4.784 4.556 0.001 0.000 0.279 164 H C 2.030 177.358 175.328 -0.000 0.000 1.089 164 H CA 1.021 57.069 56.048 0.000 0.000 1.150 164 H CB 0.351 30.115 29.762 0.002 0.000 1.575 164 H HN 0.586 nan 8.280 nan 0.000 0.547 165 L N 0.488 121.762 121.223 0.085 0.000 2.162 165 L HA 0.159 4.499 4.340 0.000 0.000 0.205 165 L C 2.721 179.603 176.870 0.020 0.000 1.086 165 L CA 1.579 56.448 54.840 0.049 0.000 0.778 165 L CB -1.654 40.427 42.059 0.038 0.000 0.928 165 L HN 0.313 nan 8.230 nan 0.000 0.446 166 I N -1.185 119.384 120.570 -0.000 0.000 3.428 166 I HA 0.525 4.695 4.170 0.000 0.000 0.286 166 I C 2.297 178.400 176.117 -0.024 0.000 1.287 166 I CA 1.648 62.938 61.300 -0.017 0.000 1.396 166 I CB -1.074 36.909 38.000 -0.028 0.000 1.062 166 I HN 0.536 nan 8.210 nan 0.000 0.471 167 V N -0.894 119.006 119.914 -0.024 0.000 3.085 167 V HA 0.380 4.500 4.120 0.000 0.000 0.245 167 V C 2.449 178.545 176.094 0.004 0.000 1.114 167 V CA 1.763 64.046 62.300 -0.028 0.000 1.108 167 V CB -0.069 31.709 31.823 -0.075 0.000 0.798 167 V HN 0.786 nan 8.190 nan 0.000 0.471 168 L N -0.555 120.683 121.223 0.025 0.000 2.416 168 L HA 0.556 4.896 4.340 0.000 0.000 0.216 168 L C 2.362 179.237 176.870 0.009 0.000 1.098 168 L CA 1.842 56.697 54.840 0.026 0.000 0.840 168 L CB -1.304 40.781 42.059 0.043 0.000 0.981 168 L HN 0.477 nan 8.230 nan 0.000 0.462 169 G N -0.366 108.440 108.800 0.008 0.000 2.396 169 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 169 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 169 G C 1.446 176.347 174.900 0.002 0.000 1.166 169 G CA 1.603 46.706 45.100 0.005 0.000 0.793 169 G HN 0.964 nan 8.290 nan 0.000 0.533 170 I N 1.179 121.748 120.570 -0.002 0.000 3.564 170 I HA 0.546 4.716 4.170 0.000 0.000 0.294 170 I C 2.301 178.417 176.117 -0.001 0.000 1.289 170 I CA 1.399 62.697 61.300 -0.003 0.000 1.325 170 I CB -0.779 37.215 38.000 -0.010 0.000 1.039 170 I HN 0.249 nan 8.210 nan 0.000 0.474 171 G N -1.145 107.654 108.800 -0.002 0.000 2.944 171 G HA2 0.411 4.371 3.960 0.000 0.000 0.220 171 G HA3 0.411 4.371 3.960 0.000 0.000 0.220 171 G C 1.442 176.337 174.900 -0.009 0.000 1.100 171 G CA 1.135 46.234 45.100 -0.002 0.000 0.780 171 G HN 0.808 nan 8.290 nan 0.000 0.539 172 A N -0.254 122.555 122.820 -0.018 0.000 2.140 172 A HA 0.613 4.934 4.320 0.000 0.000 0.209 172 A C 2.292 179.859 177.584 -0.028 0.000 1.181 172 A CA 1.119 53.125 52.037 -0.051 0.000 0.824 172 A CB -0.240 18.705 19.000 -0.090 0.000 0.879 172 A HN 0.810 nan 8.150 nan 0.000 0.480 173 L N -1.275 119.957 121.223 0.016 0.000 2.416 173 L HA 0.537 4.877 4.340 0.000 0.000 0.216 173 L C 2.612 179.513 176.870 0.051 0.000 1.098 173 L CA 1.595 56.473 54.840 0.063 0.000 0.840 173 L CB -1.737 40.359 42.059 0.062 0.000 0.981 173 L HN 0.654 nan 8.230 nan 0.000 0.462 174 L N -1.605 119.635 121.223 0.028 0.000 2.375 174 L HA 0.530 4.871 4.340 0.000 0.000 0.215 174 L C 2.710 179.595 176.870 0.025 0.000 1.108 174 L CA 1.857 56.711 54.840 0.024 0.000 0.830 174 L CB -1.359 40.707 42.059 0.013 0.000 0.959 174 L HN 0.797 nan 8.230 nan 0.000 0.457 175 L N -1.637 119.600 121.223 0.023 0.000 2.416 175 L HA 0.576 4.916 4.340 0.000 0.000 0.216 175 L C 2.630 179.524 176.870 0.039 0.000 1.098 175 L CA 1.830 56.683 54.840 0.022 0.000 0.840 175 L CB -1.238 40.827 42.059 0.009 0.000 0.981 175 L HN 0.588 nan 8.230 nan 0.000 0.462 176 V N -1.396 118.556 119.914 0.062 0.000 2.500 176 V HA 0.385 4.505 4.120 0.000 0.000 0.243 176 V C 2.592 178.742 176.094 0.092 0.000 1.039 176 V CA 1.807 64.174 62.300 0.112 0.000 1.053 176 V CB -0.785 31.184 31.823 0.243 0.000 0.695 176 V HN 0.613 nan 8.190 nan 0.000 0.463 177 A N 0.239 123.105 122.820 0.078 0.000 2.259 177 A HA 0.329 4.649 4.320 0.000 0.000 0.208 177 A C 2.131 179.739 177.584 0.040 0.000 1.201 177 A CA 1.359 53.430 52.037 0.057 0.000 0.824 177 A CB -0.795 18.237 19.000 0.054 0.000 0.838 177 A HN 0.775 nan 8.150 nan 0.000 0.485 178 K N -0.658 119.765 120.400 0.038 0.000 2.366 178 K HA 0.417 4.738 4.320 0.000 0.000 0.198 178 K C 2.018 178.633 176.600 0.025 0.000 1.044 178 K CA 1.285 57.589 56.287 0.028 0.000 0.973 178 K CB -0.917 31.598 32.500 0.025 0.000 0.767 178 K HN 0.735 nan 8.250 nan 0.000 0.475 179 A N 0.372 123.210 122.820 0.030 0.000 1.930 179 A HA 0.202 4.522 4.320 0.000 0.000 0.217 179 A C 2.736 180.332 177.584 0.019 0.000 1.175 179 A CA 2.565 54.617 52.037 0.025 0.000 0.627 179 A CB -0.570 18.447 19.000 0.029 0.000 0.815 179 A HN 0.920 nan 8.150 nan 0.000 0.443 180 M N -1.795 117.817 119.600 0.020 0.000 2.619 180 M HA 0.415 4.895 4.480 0.000 0.000 0.251 180 M C 2.121 178.430 176.300 0.014 0.000 1.106 180 M CA 1.754 57.064 55.300 0.016 0.000 1.086 180 M CB -2.152 30.459 32.600 0.017 0.000 1.465 180 M HN 0.899 nan 8.290 nan 0.000 0.506 181 F N -1.291 118.668 119.950 0.015 0.000 2.500 181 F HA 0.599 5.126 4.527 0.000 0.000 0.285 181 F C 1.424 177.231 175.800 0.011 0.000 1.088 181 F CA 0.026 58.034 58.000 0.013 0.000 1.432 181 F CB -0.964 38.044 39.000 0.014 0.000 1.131 181 F HN 0.658 nan 8.300 nan 0.000 0.582 186 Y N -1.040 119.265 120.300 0.009 0.000 2.484 186 Y HA 0.868 5.418 4.550 0.000 0.000 0.348 186 Y C -0.200 175.686 175.900 -0.025 0.000 1.103 186 Y CA 0.695 58.791 58.100 -0.007 0.000 1.317 186 Y CB 0.501 38.963 38.460 0.004 0.000 1.096 186 Y HN 2.589 nan 8.280 nan 0.000 0.568 187 D N -0.940 119.435 120.400 -0.042 0.000 2.838 187 D HA 0.892 5.532 4.640 0.000 0.000 0.334 187 D C 1.104 177.360 176.300 -0.073 0.000 1.315 187 D CA 1.005 54.966 54.000 -0.066 0.000 0.917 187 D CB 0.406 41.192 40.800 -0.023 0.000 1.435 187 D HN 2.249 nan 8.370 nan 0.000 0.517 188 T N -3.573 110.937 114.554 -0.074 0.000 13.302 188 T HA -0.178 4.172 4.350 0.000 0.000 0.419 188 T C 2.617 177.270 174.700 -0.077 0.000 1.442 188 T CA 4.581 66.644 62.100 -0.061 0.000 2.360 188 T CB -2.425 66.420 68.868 -0.039 0.000 2.805 188 T HN 2.442 nan 8.240 nan 0.000 0.605 189 W N 0.482 121.739 121.300 -0.071 0.000 2.121 189 W HA 0.602 5.262 4.660 0.000 0.000 0.298 189 W C 3.017 179.475 176.519 -0.101 0.000 0.996 189 W CA 3.511 60.815 57.345 -0.069 0.000 1.142 189 W CB -0.974 28.456 29.460 -0.049 0.000 1.200 189 W HN 1.928 nan 8.180 nan 0.000 0.470 190 A N -2.624 120.138 122.820 -0.097 0.000 2.249 190 A HA 0.455 4.775 4.320 0.000 0.000 0.157 190 A C 0.168 177.700 177.584 -0.086 0.000 1.879 190 A CA 2.051 54.017 52.037 -0.119 0.000 1.424 190 A CB -1.270 17.680 19.000 -0.083 0.000 1.616 190 A HN 1.146 nan 8.150 nan 0.000 0.377 191 P HA 0.720 nan 4.420 nan 0.000 0.224 191 P C 0.346 177.629 177.300 -0.027 0.000 1.161 191 P CA 0.951 64.031 63.100 -0.032 0.000 0.760 191 P CB 0.895 32.582 31.700 -0.022 0.000 1.353 192 G N -2.911 105.877 108.800 -0.019 0.000 2.633 192 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 192 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 192 G C -0.604 174.291 174.900 -0.009 0.000 1.501 192 G CA 0.592 45.684 45.100 -0.013 0.000 0.887 192 G HN 1.210 nan 8.290 nan 0.000 0.561 193 G N -0.188 108.608 108.800 -0.007 0.000 3.021 193 G HA2 0.583 4.543 3.960 0.000 0.000 0.243 193 G HA3 0.583 4.543 3.960 0.000 0.000 0.243 193 G C 0.215 175.113 174.900 -0.003 0.000 3.652 193 G CA 0.367 45.465 45.100 -0.004 0.000 0.499 193 G HN 1.339 nan 8.290 nan 0.000 0.342 194 G N -0.170 108.631 108.800 0.001 0.000 2.398 194 G HA2 0.757 4.717 3.960 0.000 0.000 0.246 194 G HA3 0.757 4.717 3.960 0.000 0.000 0.246 194 G C -0.060 174.842 174.900 0.003 0.000 1.289 194 G CA 1.042 46.144 45.100 0.003 0.000 0.869 194 G HN 1.350 nan 8.290 nan 0.000 0.543 195 D N -1.680 118.721 120.400 0.001 0.000 2.764 195 D HA 0.827 5.467 4.640 0.000 0.000 0.293 195 D C 0.314 176.615 176.300 0.001 0.000 1.287 195 D CA 0.102 54.103 54.000 0.002 0.000 0.768 195 D CB 0.304 41.104 40.800 -0.000 0.000 1.288 195 D HN 2.349 nan 8.370 nan 0.000 0.426 196 V N -2.891 117.025 119.914 0.002 0.000 3.660 196 V HA 0.466 4.586 4.120 0.000 0.000 0.521 196 V C 0.522 176.618 176.094 0.004 0.000 0.693 196 V CA 2.600 64.901 62.300 0.002 0.000 2.203 196 V CB -1.385 30.436 31.823 -0.003 0.000 2.398 196 V HN 2.891 nan 8.190 nan 0.000 0.500 197 R N -1.271 119.230 120.500 0.002 0.000 2.879 197 R HA 0.888 5.228 4.340 0.000 0.000 0.291 197 R C -0.405 175.893 176.300 -0.003 0.000 1.246 197 R CA 0.681 56.784 56.100 0.004 0.000 1.083 197 R CB 0.364 30.674 30.300 0.016 0.000 1.274 197 R HN 2.631 nan 8.270 nan 0.000 0.393 198 V N 1.484 121.390 119.914 -0.014 0.000 2.267 198 V HA 0.810 4.931 4.120 0.000 0.000 0.254 198 V C 0.744 176.816 176.094 -0.037 0.000 1.144 198 V CA 0.298 62.583 62.300 -0.026 0.000 0.992 198 V CB 0.204 32.007 31.823 -0.032 0.000 1.199 198 V HN 1.645 nan 8.190 nan 0.000 0.493 216 S N 0.270 115.803 115.700 -0.279 0.000 2.377 216 S HA 0.501 4.971 4.470 0.000 0.000 0.223 216 S C 0.761 175.285 174.600 -0.126 0.000 1.030 216 S CA 1.976 60.057 58.200 -0.199 0.000 0.970 216 S CB -0.931 62.154 63.200 -0.190 0.000 0.830 216 S HN 1.419 nan 8.310 nan 0.000 0.473 217 P HA 0.726 nan 4.420 nan 0.000 0.328 217 P C 0.048 177.314 177.300 -0.057 0.000 1.305 217 P CA -0.084 62.975 63.100 -0.069 0.000 0.745 217 P CB -0.373 31.293 31.700 -0.057 0.000 1.462 218 F N -1.356 118.571 119.950 -0.038 0.000 2.450 218 F HA 0.503 5.031 4.527 0.000 0.000 0.339 218 F C 1.563 177.349 175.800 -0.024 0.000 1.146 218 F CA -0.129 57.854 58.000 -0.028 0.000 1.267 218 F CB -0.029 38.960 39.000 -0.018 0.000 1.178 218 F HN 0.616 nan 8.300 nan 0.000 0.585 219 G N 0.533 109.322 108.800 -0.018 0.000 2.603 219 G HA2 0.372 4.332 3.960 0.000 0.000 0.214 219 G HA3 0.372 4.332 3.960 0.000 0.000 0.214 219 G C 0.951 175.851 174.900 -0.000 0.000 1.140 219 G CA 0.849 45.943 45.100 -0.010 0.000 0.800 219 G HN 1.292 nan 8.290 nan 0.000 0.533 220 G N -0.614 108.185 108.800 -0.001 0.000 2.525 220 G HA2 0.450 4.410 3.960 0.000 0.000 0.287 220 G HA3 0.450 4.410 3.960 0.000 0.000 0.287 220 G C -0.054 174.850 174.900 0.007 0.000 1.350 220 G CA 0.222 45.324 45.100 0.003 0.000 1.039 220 G HN 0.441 nan 8.290 nan 0.000 0.513 221 E N -0.565 119.640 120.200 0.009 0.000 2.081 221 E HA 0.477 4.828 4.350 0.000 0.000 0.270 221 E C 0.418 177.024 176.600 0.010 0.000 1.180 221 E CA -0.176 56.231 56.400 0.012 0.000 0.926 221 E CB 0.197 29.904 29.700 0.012 0.000 1.035 221 E HN 1.165 nan 8.360 nan 0.000 0.418 222 G N -0.038 108.769 108.800 0.012 0.000 3.378 222 G HA2 0.411 4.371 3.960 0.000 0.000 0.332 222 G HA3 0.411 4.371 3.960 0.000 0.000 0.332 222 G C 0.587 175.496 174.900 0.015 0.000 1.490 222 G CA 0.298 45.403 45.100 0.009 0.000 1.068 222 G HN 0.931 nan 8.290 nan 0.000 0.492 223 W N 1.768 123.079 121.300 0.018 0.000 2.436 223 W HA 0.313 4.973 4.660 0.000 0.000 0.284 223 W C 1.668 178.201 176.519 0.023 0.000 1.225 223 W CA 0.889 58.248 57.345 0.024 0.000 1.271 223 W CB -0.252 29.223 29.460 0.024 0.000 1.114 223 W HN 0.827 nan 8.180 nan 0.000 0.559 224 I N 1.749 122.329 120.570 0.016 0.000 2.967 224 I HA 0.603 4.773 4.170 0.000 0.000 0.284 224 I C 1.491 177.613 176.117 0.009 0.000 1.145 224 I CA 0.432 61.741 61.300 0.015 0.000 1.704 224 I CB -0.862 37.145 38.000 0.012 0.000 1.385 224 I HN 0.705 nan 8.210 nan 0.000 0.673 225 V N 0.801 120.721 119.914 0.010 0.000 3.541 225 V HA 0.427 4.547 4.120 0.000 0.000 0.267 225 V C 1.951 178.043 176.094 -0.004 0.000 1.213 225 V CA 1.313 63.613 62.300 -0.001 0.000 1.149 225 V CB -0.753 31.068 31.823 -0.004 0.000 0.822 225 V HN 0.916 nan 8.190 nan 0.000 0.462 226 S N 0.272 115.976 115.700 0.006 0.000 3.811 226 S HA 0.661 5.131 4.470 0.000 0.000 0.205 226 S C 0.640 175.243 174.600 0.006 0.000 1.445 226 S CA 0.622 58.827 58.200 0.007 0.000 1.097 226 S CB -1.087 62.124 63.200 0.020 0.000 1.350 226 S HN 1.186 nan 8.310 nan 0.000 0.471 227 V N 1.455 121.368 119.914 -0.001 0.000 4.872 227 V HA 0.424 4.544 4.120 0.000 0.000 0.269 227 V C 1.804 177.896 176.094 -0.004 0.000 1.201 227 V CA 0.732 63.032 62.300 -0.001 0.000 0.682 227 V CB -1.192 30.628 31.823 -0.005 0.000 1.200 227 V HN 0.578 nan 8.190 nan 0.000 0.366 228 N N -0.001 118.696 118.700 -0.006 0.000 2.011 228 N HA -0.152 4.588 4.740 0.000 0.000 0.199 228 N C 1.220 176.722 175.510 -0.013 0.000 1.047 228 N CA 2.389 55.434 53.050 -0.009 0.000 0.863 228 N CB -1.383 37.097 38.487 -0.010 0.000 1.056 228 N HN 1.829 nan 8.380 nan 0.000 0.427 229 N N -0.265 118.425 118.700 -0.016 0.000 2.439 229 N HA 0.615 5.355 4.740 0.000 0.000 0.243 229 N C 1.097 176.594 175.510 -0.020 0.000 1.088 229 N CA 0.299 53.337 53.050 -0.019 0.000 0.940 229 N CB 0.209 38.683 38.487 -0.023 0.000 1.180 229 N HN 1.131 nan 8.380 nan 0.000 0.505 230 L N -0.171 121.041 121.223 -0.018 0.000 2.552 230 L HA 0.405 4.745 4.340 0.000 0.000 0.227 230 L C 2.374 179.231 176.870 -0.021 0.000 1.146 230 L CA 1.845 56.676 54.840 -0.015 0.000 0.858 230 L CB -1.761 40.293 42.059 -0.009 0.000 0.969 230 L HN 0.900 nan 8.230 nan 0.000 0.451 231 E N -0.017 120.168 120.200 -0.024 0.000 2.358 231 E HA 0.004 4.354 4.350 0.000 0.000 0.195 231 E C 1.802 178.375 176.600 -0.044 0.000 1.010 231 E CA 1.435 57.819 56.400 -0.027 0.000 0.856 231 E CB -1.309 28.379 29.700 -0.020 0.000 0.795 231 E HN 0.923 nan 8.360 nan 0.000 0.504 232 D N -0.215 120.155 120.400 -0.051 0.000 2.350 232 D HA 0.250 4.890 4.640 0.000 0.000 0.216 232 D C 2.148 178.380 176.300 -0.115 0.000 0.968 232 D CA 1.499 55.457 54.000 -0.071 0.000 0.894 232 D CB -0.737 40.026 40.800 -0.060 0.000 0.909 232 D HN 0.679 nan 8.370 nan 0.000 0.520 233 V N 0.273 120.117 119.914 -0.117 0.000 2.379 233 V HA 0.279 4.399 4.120 0.000 0.000 0.245 233 V C 3.085 178.935 176.094 -0.407 0.000 1.044 233 V CA 2.417 64.601 62.300 -0.195 0.000 1.036 233 V CB -0.730 31.049 31.823 -0.073 0.000 0.664 233 V HN 0.569 nan 8.190 nan 0.000 0.453 234 V N 0.236 120.029 119.914 -0.202 0.000 2.453 234 V HA 0.086 4.207 4.120 0.000 0.000 0.247 234 V C 2.541 178.560 176.094 -0.124 0.000 1.048 234 V CA 2.650 64.873 62.300 -0.129 0.000 1.049 234 V CB -1.088 30.731 31.823 -0.007 0.000 0.672 234 V HN 0.521 nan 8.190 nan 0.000 0.457 235 G N 0.013 108.752 108.800 -0.102 0.000 2.534 235 G HA2 0.101 4.061 3.960 0.000 0.000 0.217 235 G HA3 0.101 4.061 3.960 0.000 0.000 0.217 235 G C 1.360 176.244 174.900 -0.027 0.000 1.128 235 G CA 0.969 46.050 45.100 -0.032 0.000 0.784 235 G HN 0.818 nan 8.290 nan 0.000 0.542 236 G N -0.751 107.954 108.800 -0.159 0.000 2.920 236 G HA2 0.056 4.016 3.960 0.000 0.000 0.208 236 G HA3 0.056 4.016 3.960 0.000 0.000 0.208 236 G C 1.334 176.259 174.900 0.041 0.000 1.159 236 G CA 0.283 45.326 45.100 -0.094 0.000 0.784 236 G HN 0.456 nan 8.290 nan 0.000 0.535 237 H N -0.630 118.496 119.070 0.094 0.000 2.604 237 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 237 H C 2.702 178.086 175.328 0.093 0.000 0.971 237 H CA 0.580 56.679 56.048 0.085 0.000 1.249 237 H CB -0.318 29.479 29.762 0.058 0.000 1.449 237 H HN 0.331 nan 8.280 nan 0.000 0.512 238 I N -1.131 119.563 120.570 0.206 0.000 2.761 238 I HA -0.046 4.124 4.170 0.000 0.000 0.261 238 I C 2.347 178.559 176.117 0.159 0.000 1.198 238 I CA 0.993 62.383 61.300 0.150 0.000 1.482 238 I CB -0.890 37.182 38.000 0.119 0.000 1.100 238 I HN 0.304 nan 8.210 nan 0.000 0.445 239 W N 0.351 121.673 121.300 0.036 0.000 2.601 239 W HA 0.199 4.859 4.660 -0.000 0.000 0.292 239 W C 2.340 178.879 176.519 0.034 0.000 1.153 239 W CA 2.105 59.465 57.345 0.026 0.000 1.448 239 W CB 0.531 29.999 29.460 0.014 0.000 1.113 239 W HN 0.277 nan 8.180 nan 0.000 0.548 240 I N 0.479 121.316 120.570 0.445 0.000 3.291 240 I HA 0.233 4.403 4.170 0.000 0.000 0.279 240 I C 1.855 178.062 176.117 0.150 0.000 1.294 240 I CA 1.951 63.444 61.300 0.321 0.000 1.428 240 I CB -1.649 36.526 38.000 0.292 0.000 1.070 240 I HN 0.211 nan 8.210 nan 0.000 0.478 241 G N -0.326 108.544 108.800 0.117 0.000 2.486 241 G HA2 0.238 4.198 3.960 0.000 0.000 0.210 241 G HA3 0.238 4.198 3.960 0.000 0.000 0.210 241 G C 1.594 176.493 174.900 -0.001 0.000 1.168 241 G CA 1.172 46.309 45.100 0.061 0.000 0.820 241 G HN 1.080 nan 8.290 nan 0.000 0.544 242 L N 0.723 121.922 121.223 -0.039 0.000 2.376 242 L HA 0.491 4.831 4.340 0.000 0.000 0.219 242 L C 3.024 179.806 176.870 -0.147 0.000 1.133 242 L CA 2.041 56.826 54.840 -0.091 0.000 0.816 242 L CB -1.578 40.413 42.059 -0.114 0.000 0.933 242 L HN 0.481 nan 8.230 nan 0.000 0.449 243 I N -2.888 117.568 120.570 -0.189 0.000 3.603 243 I HA 0.280 4.450 4.170 0.000 0.000 0.297 243 I C 2.402 178.463 176.117 -0.094 0.000 1.269 243 I CA 1.487 62.655 61.300 -0.220 0.000 1.361 243 I CB -1.487 36.282 38.000 -0.386 0.000 1.063 243 I HN 0.697 nan 8.210 nan 0.000 0.448 244 C N -0.382 118.892 119.300 -0.044 0.000 2.700 244 C HA 0.563 5.024 4.460 0.000 0.000 0.297 244 C C 2.781 177.765 174.990 -0.009 0.000 1.293 244 C CA 1.378 60.392 59.018 -0.006 0.000 1.756 244 C CB -0.636 27.119 27.740 0.024 0.000 2.210 244 C HN 0.729 nan 8.230 nan 0.000 0.553 245 I N 0.082 120.640 120.570 -0.021 0.000 2.339 245 I HA 0.433 4.603 4.170 0.000 0.000 0.245 245 I C 2.619 178.719 176.117 -0.028 0.000 1.096 245 I CA 2.145 63.434 61.300 -0.018 0.000 1.408 245 I CB -1.358 36.630 38.000 -0.020 0.000 1.092 245 I HN 0.486 nan 8.210 nan 0.000 0.423 246 A N 0.442 123.236 122.820 -0.044 0.000 2.016 246 A HA 0.289 4.610 4.320 0.000 0.000 0.217 246 A C 2.523 180.082 177.584 -0.042 0.000 1.162 246 A CA 1.403 53.411 52.037 -0.048 0.000 0.662 246 A CB -1.142 17.819 19.000 -0.066 0.000 0.812 246 A HN 0.972 nan 8.150 nan 0.000 0.450 247 G N -1.115 107.659 108.800 -0.043 0.000 2.777 247 G HA2 0.261 4.221 3.960 0.000 0.000 0.211 247 G HA3 0.261 4.221 3.960 0.000 0.000 0.211 247 G C 1.243 176.135 174.900 -0.013 0.000 1.149 247 G CA 1.005 46.087 45.100 -0.031 0.000 0.785 247 G HN 0.577 nan 8.290 nan 0.000 0.536 248 G N 1.144 109.938 108.800 -0.009 0.000 2.408 248 G HA2 0.156 4.116 3.960 0.000 0.000 0.213 248 G HA3 0.156 4.116 3.960 0.000 0.000 0.213 248 G C 1.739 176.640 174.900 0.001 0.000 1.177 248 G CA 1.135 46.237 45.100 0.003 0.000 0.802 248 G HN 0.536 nan 8.290 nan 0.000 0.533 249 I N -0.861 119.705 120.570 -0.007 0.000 3.176 249 I HA 0.374 4.544 4.170 0.000 0.000 0.275 249 I C 2.523 178.632 176.117 -0.012 0.000 1.298 249 I CA 1.796 63.090 61.300 -0.010 0.000 1.445 249 I CB -1.682 36.307 38.000 -0.017 0.000 1.075 249 I HN 0.581 nan 8.210 nan 0.000 0.482 250 W N -0.983 120.310 121.300 -0.013 0.000 3.107 250 W HA 0.366 5.026 4.660 0.000 0.000 0.293 250 W C 2.081 178.595 176.519 -0.008 0.000 1.239 250 W CA 1.300 58.637 57.345 -0.013 0.000 1.653 250 W CB -1.362 28.088 29.460 -0.018 0.000 1.068 250 W HN 0.922 nan 8.180 nan 0.000 0.615 251 H N -0.082 118.985 119.070 -0.003 0.000 2.547 251 H HA 0.450 5.006 4.556 0.000 0.000 0.266 251 H C 1.329 176.657 175.328 0.000 0.000 0.988 251 H CA 0.802 56.851 56.048 0.002 0.000 1.147 251 H CB -1.159 28.609 29.762 0.010 0.000 1.365 251 H HN 0.871 nan 8.280 nan 0.000 0.589 252 I N 0.694 121.261 120.570 -0.005 0.000 2.574 252 I HA 0.646 4.816 4.170 0.000 0.000 0.291 252 I C 1.374 177.479 176.117 -0.019 0.000 1.131 252 I CA 0.845 62.138 61.300 -0.012 0.000 1.352 252 I CB -1.270 36.723 38.000 -0.013 0.000 1.431 252 I HN 1.134 nan 8.210 nan 0.000 0.543 253 L N 3.011 124.220 121.223 -0.024 0.000 4.194 253 L HA 0.618 4.959 4.340 0.000 0.000 0.409 253 L C 1.912 178.753 176.870 -0.048 0.000 1.084 253 L CA 1.184 56.006 54.840 -0.031 0.000 1.510 253 L CB -1.051 40.997 42.059 -0.018 0.000 1.780 253 L HN 2.574 nan 8.230 nan 0.000 0.634 254 T N -2.210 112.310 114.554 -0.057 0.000 6.974 254 T HA 0.278 4.628 4.350 0.000 0.000 0.287 254 T C 1.831 176.494 174.700 -0.061 0.000 2.146 254 T CA 2.699 64.739 62.100 -0.100 0.000 3.451 254 T CB -2.583 66.188 68.868 -0.162 0.000 1.630 254 T HN 3.359 nan 8.240 nan 0.000 1.173 259 W N 0.830 122.153 121.300 0.039 0.000 2.396 259 W HA 0.767 5.427 4.660 0.000 0.000 0.216 259 W C 0.681 177.229 176.519 0.049 0.000 0.949 259 W CA 0.467 57.834 57.345 0.036 0.000 1.168 259 W CB 0.042 29.518 29.460 0.027 0.000 0.829 259 W HN 1.450 nan 8.180 nan 0.000 0.663 260 A N 0.881 123.735 122.820 0.057 0.000 2.289 260 A HA 0.738 5.058 4.320 0.000 0.000 0.298 260 A C 1.479 179.131 177.584 0.113 0.000 1.208 260 A CA 1.737 53.815 52.037 0.069 0.000 0.845 260 A CB 0.401 19.432 19.000 0.051 0.000 1.125 260 A HN 2.071 nan 8.150 nan 0.000 0.517 261 R N 0.030 120.619 120.500 0.148 0.000 2.248 261 R HA -0.259 4.081 4.340 0.000 0.000 0.154 261 R C 1.470 178.004 176.300 0.390 0.000 0.881 261 R CA 3.102 59.371 56.100 0.281 0.000 1.877 261 R CB -2.758 27.683 30.300 0.236 0.000 0.832 261 R HN 2.526 nan 8.270 nan 0.000 0.665 262 R N 0.798 121.468 120.500 0.283 0.000 2.710 262 R HA 0.684 5.024 4.340 0.000 0.000 0.301 262 R C 0.852 177.158 176.300 0.010 0.000 1.331 262 R CA 1.299 57.512 56.100 0.189 0.000 0.996 262 R CB -1.512 28.871 30.300 0.139 0.000 1.075 262 R HN 2.536 nan 8.270 nan 0.000 0.500 263 A N 1.065 123.794 122.820 -0.153 0.000 2.508 263 A HA 0.713 5.033 4.320 0.000 0.000 0.297 263 A C -0.088 177.262 177.584 -0.390 0.000 1.036 263 A CA 0.110 52.030 52.037 -0.195 0.000 0.957 263 A CB -0.548 18.402 19.000 -0.083 0.000 1.428 263 A HN 2.476 nan 8.150 nan 0.000 0.393 264 F N -0.584 119.139 119.950 -0.379 0.000 2.133 264 F HA 0.393 4.920 4.527 0.000 0.000 0.502 264 F C 0.526 175.900 175.800 -0.710 0.000 1.268 264 F CA -0.438 57.313 58.000 -0.415 0.000 1.610 264 F CB -1.642 37.173 39.000 -0.309 0.000 2.584 264 F HN 2.487 nan 8.300 nan 0.000 0.723 265 I N 4.466 124.763 120.570 -0.455 0.000 2.587 265 I HA 0.462 4.632 4.170 0.000 0.000 0.284 265 I C 0.550 176.495 176.117 -0.287 0.000 1.134 265 I CA -0.998 60.076 61.300 -0.376 0.000 1.410 265 I CB -0.160 37.760 38.000 -0.134 0.000 1.392 265 I HN 1.357 nan 8.210 nan 0.000 0.545 266 W N 5.010 126.311 121.300 0.002 0.000 2.266 266 W HA 0.612 5.274 4.660 0.003 0.000 0.317 266 W C 0.416 176.935 176.519 0.000 0.000 1.310 266 W CA 0.545 57.890 57.345 0.001 0.000 1.207 266 W CB 0.471 29.931 29.460 0.001 0.000 1.199 266 W HN 1.152 nan 8.180 nan 0.000 0.544 267 S N 0.436 116.248 115.700 0.187 0.000 2.661 267 S HA 0.576 5.046 4.470 0.000 0.000 0.268 267 S C 0.662 175.309 174.600 0.079 0.000 1.162 267 S CA -0.194 58.073 58.200 0.111 0.000 0.817 267 S CB 0.704 63.945 63.200 0.068 0.000 1.141 267 S HN 0.377 nan 8.310 nan 0.000 0.477 268 G N -0.635 108.197 108.800 0.053 0.000 2.551 268 G HA2 0.349 4.309 3.960 0.000 0.000 0.216 268 G HA3 0.349 4.309 3.960 0.000 0.000 0.216 268 G C 1.059 175.974 174.900 0.025 0.000 1.137 268 G CA 2.025 47.147 45.100 0.036 0.000 0.798 268 G HN 1.164 nan 8.290 nan 0.000 0.536 269 E N 0.730 120.945 120.200 0.025 0.000 2.190 269 E HA 0.446 4.796 4.350 0.000 0.000 0.191 269 E C 2.506 179.113 176.600 0.010 0.000 0.978 269 E CA 1.108 57.518 56.400 0.015 0.000 0.839 269 E CB -0.574 29.137 29.700 0.017 0.000 0.787 269 E HN 0.471 nan 8.360 nan 0.000 0.473 270 A N -0.504 122.325 122.820 0.014 0.000 1.969 270 A HA 0.192 4.512 4.320 0.000 0.000 0.218 270 A C 2.516 180.107 177.584 0.010 0.000 1.169 270 A CA 2.075 54.113 52.037 0.003 0.000 0.635 270 A CB -0.910 18.086 19.000 -0.007 0.000 0.810 270 A HN 1.120 nan 8.150 nan 0.000 0.445 271 Y N -1.729 118.586 120.300 0.026 0.000 2.475 271 Y HA 0.332 4.882 4.550 0.000 0.000 0.289 271 Y C 2.736 178.643 175.900 0.011 0.000 1.121 271 Y CA 1.405 59.523 58.100 0.029 0.000 1.257 271 Y CB -0.916 37.570 38.460 0.044 0.000 1.026 271 Y HN 0.526 nan 8.280 nan 0.000 0.555 272 L N -0.388 120.838 121.223 0.005 0.000 2.209 272 L HA 0.233 4.573 4.340 0.000 0.000 0.207 272 L C 2.638 179.504 176.870 -0.007 0.000 1.094 272 L CA 2.316 57.154 54.840 -0.004 0.000 0.790 272 L CB -1.605 40.452 42.059 -0.004 0.000 0.932 272 L HN 0.745 nan 8.230 nan 0.000 0.447 273 S N -1.506 114.190 115.700 -0.007 0.000 2.395 273 S HA 0.001 4.472 4.470 0.000 0.000 0.225 273 S C 2.252 176.845 174.600 -0.011 0.000 1.027 273 S CA 1.671 59.863 58.200 -0.014 0.000 0.965 273 S CB -0.825 62.365 63.200 -0.017 0.000 0.812 273 S HN 1.356 nan 8.310 nan 0.000 0.482 274 Y N 0.206 120.503 120.300 -0.006 0.000 2.516 274 Y HA 0.417 4.967 4.550 0.000 0.000 0.291 274 Y C 2.936 178.836 175.900 0.001 0.000 1.131 274 Y CA 1.478 59.576 58.100 -0.003 0.000 1.281 274 Y CB -1.345 37.116 38.460 0.001 0.000 1.013 274 Y HN 0.610 nan 8.280 nan 0.000 0.554 275 S N -0.204 115.496 115.700 -0.001 0.000 2.439 275 S HA 0.237 4.708 4.470 0.000 0.000 0.224 275 S C 2.173 176.771 174.600 -0.003 0.000 1.029 275 S CA 1.418 59.617 58.200 -0.001 0.000 0.946 275 S CB -0.734 62.462 63.200 -0.007 0.000 0.797 275 S HN 1.216 nan 8.310 nan 0.000 0.504 276 L N 0.579 121.799 121.223 -0.006 0.000 2.209 276 L HA 0.476 4.816 4.340 0.000 0.000 0.207 276 L C 2.619 179.487 176.870 -0.003 0.000 1.094 276 L CA 1.593 56.430 54.840 -0.005 0.000 0.790 276 L CB -1.811 40.242 42.059 -0.011 0.000 0.932 276 L HN 0.490 nan 8.230 nan 0.000 0.447 277 G N -1.153 107.644 108.800 -0.006 0.000 2.448 277 G HA2 0.114 4.075 3.960 0.000 0.000 0.218 277 G HA3 0.114 4.075 3.960 0.000 0.000 0.218 277 G C 1.746 176.648 174.900 0.002 0.000 1.135 277 G CA 1.234 46.332 45.100 -0.005 0.000 0.784 277 G HN 0.875 nan 8.290 nan 0.000 0.543 278 A N -0.081 122.742 122.820 0.005 0.000 1.984 278 A HA 0.508 4.828 4.320 0.000 0.000 0.214 278 A C 2.596 180.187 177.584 0.012 0.000 1.173 278 A CA 1.399 53.442 52.037 0.010 0.000 0.673 278 A CB -0.446 18.561 19.000 0.012 0.000 0.830 278 A HN 0.830 nan 8.150 nan 0.000 0.453 279 L N -1.265 119.964 121.223 0.010 0.000 2.179 279 L HA 0.321 4.661 4.340 0.000 0.000 0.208 279 L C 2.781 179.661 176.870 0.015 0.000 1.096 279 L CA 2.442 57.289 54.840 0.012 0.000 0.779 279 L CB -2.023 40.041 42.059 0.008 0.000 0.922 279 L HN 0.631 nan 8.230 nan 0.000 0.443 280 S N -0.809 114.900 115.700 0.014 0.000 2.461 280 S HA 0.169 4.639 4.470 0.000 0.000 0.228 280 S C 2.314 176.925 174.600 0.019 0.000 1.005 280 S CA 2.291 60.503 58.200 0.018 0.000 0.942 280 S CB -0.578 62.631 63.200 0.015 0.000 0.776 280 S HN 1.146 nan 8.310 nan 0.000 0.514 281 M N -0.083 119.526 119.600 0.016 0.000 2.394 281 M HA 0.482 4.963 4.480 0.000 0.000 0.264 281 M C 2.680 178.992 176.300 0.020 0.000 1.073 281 M CA 2.102 57.412 55.300 0.017 0.000 1.111 281 M CB -1.926 30.682 32.600 0.014 0.000 1.401 281 M HN 0.788 nan 8.290 nan 0.000 0.448 282 M N -0.403 119.209 119.600 0.021 0.000 2.509 282 M HA 0.538 5.019 4.480 0.000 0.000 0.250 282 M C 2.240 178.556 176.300 0.026 0.000 1.132 282 M CA 1.559 56.874 55.300 0.024 0.000 1.080 282 M CB -1.793 30.821 32.600 0.024 0.000 1.408 282 M HN 0.656 nan 8.290 nan 0.000 0.484 283 G N -1.148 107.667 108.800 0.026 0.000 2.441 283 G HA2 0.234 4.194 3.960 0.000 0.000 0.212 283 G HA3 0.234 4.194 3.960 0.000 0.000 0.212 283 G C 1.461 176.379 174.900 0.029 0.000 1.164 283 G CA 1.593 46.710 45.100 0.029 0.000 0.811 283 G HN 0.917 nan 8.290 nan 0.000 0.535 284 F N 1.031 120.998 119.950 0.027 0.000 2.407 284 F HA 0.339 4.866 4.527 0.000 0.000 0.299 284 F C 2.899 178.712 175.800 0.022 0.000 1.097 284 F CA 1.394 59.409 58.000 0.025 0.000 1.422 284 F CB -0.760 38.254 39.000 0.024 0.000 1.067 284 F HN 0.330 nan 8.300 nan 0.000 0.539 285 I N 0.111 120.694 120.570 0.023 0.000 2.400 285 I HA 0.407 4.577 4.170 0.000 0.000 0.248 285 I C 2.578 178.710 176.117 0.025 0.000 1.109 285 I CA 1.631 62.944 61.300 0.022 0.000 1.425 285 I CB -1.625 36.389 38.000 0.023 0.000 1.094 285 I HN 0.530 nan 8.210 nan 0.000 0.425 286 A N 0.234 123.071 122.820 0.028 0.000 2.168 286 A HA 0.164 4.484 4.320 0.000 0.000 0.215 286 A C 2.257 179.859 177.584 0.030 0.000 1.152 286 A CA 1.867 53.922 52.037 0.031 0.000 0.716 286 A CB -1.498 17.522 19.000 0.033 0.000 0.794 286 A HN 0.962 nan 8.150 nan 0.000 0.465 287 T N -3.113 111.457 114.554 0.028 0.000 3.148 287 T HA 0.228 4.578 4.350 0.000 0.000 0.253 287 T C 1.378 176.090 174.700 0.020 0.000 1.134 287 T CA 1.600 63.715 62.100 0.026 0.000 1.051 287 T CB -0.827 68.056 68.868 0.026 0.000 0.959 287 T HN 0.807 nan 8.240 nan 0.000 0.525 288 C N -1.384 117.927 119.300 0.019 0.000 3.882 288 C HA 0.734 5.194 4.460 0.000 0.000 0.340 288 C C 2.180 177.181 174.990 0.018 0.000 1.563 288 C CA 0.603 59.630 59.018 0.015 0.000 1.870 288 C CB -0.709 27.037 27.740 0.011 0.000 2.795 288 C HN 0.508 nan 8.230 nan 0.000 0.692 289 F N -0.147 119.817 119.950 0.023 0.000 2.559 289 F HA 0.551 5.078 4.527 0.000 0.000 0.286 289 F C 1.861 177.679 175.800 0.031 0.000 1.108 289 F CA 1.258 59.274 58.000 0.027 0.000 1.436 289 F CB -0.594 38.424 39.000 0.030 0.000 1.130 289 F HN 0.282 nan 8.300 nan 0.000 0.584 290 V N -2.419 117.514 119.914 0.033 0.000 3.563 290 V HA 0.369 4.489 4.120 0.000 0.000 0.299 290 V C 0.812 176.926 176.094 0.034 0.000 1.290 290 V CA 1.310 63.632 62.300 0.037 0.000 1.201 290 V CB -1.968 29.879 31.823 0.040 0.000 1.045 290 V HN 1.140 nan 8.190 nan 0.000 0.425 291 W N -2.325 118.992 121.300 0.028 0.000 0.773 291 W HA 0.593 5.253 4.660 0.000 0.000 0.283 291 W C -0.195 176.334 176.519 0.017 0.000 0.839 291 W CA 0.111 57.469 57.345 0.021 0.000 1.712 291 W CB -0.361 29.109 29.460 0.016 0.000 1.216 291 W HN 0.890 nan 8.180 nan 0.000 0.476 292 F N -1.134 118.829 119.950 0.022 0.000 1.819 292 F HA 0.499 5.026 4.527 0.000 0.000 0.232 292 F C 0.756 176.573 175.800 0.028 0.000 1.257 292 F CA 0.725 58.737 58.000 0.020 0.000 1.283 292 F CB -0.595 38.415 39.000 0.016 0.000 1.979 292 F HN 0.761 nan 8.300 nan 0.000 0.161 293 N N 1.499 120.217 118.700 0.029 0.000 2.469 293 N HA 0.621 5.361 4.740 0.000 0.000 0.239 293 N C 0.335 175.870 175.510 0.041 0.000 1.053 293 N CA 1.285 54.354 53.050 0.032 0.000 0.937 293 N CB -0.646 37.856 38.487 0.024 0.000 1.163 293 N HN 2.311 nan 8.380 nan 0.000 0.509 294 N N -0.661 118.072 118.700 0.055 0.000 1.424 294 N HA -0.028 4.712 4.740 0.000 0.000 0.147 294 N C 2.342 177.895 175.510 0.071 0.000 0.709 294 N CA 4.659 57.751 53.050 0.069 0.000 1.052 294 N CB -1.724 36.792 38.487 0.049 0.000 1.281 294 N HN 2.577 nan 8.380 nan 0.000 0.478 295 T N -3.456 111.135 114.554 0.062 0.000 13.132 295 T HA 0.355 4.706 4.350 0.000 0.000 0.419 295 T C 1.355 176.097 174.700 0.070 0.000 1.442 295 T CA 4.408 66.544 62.100 0.060 0.000 2.366 295 T CB -2.201 66.698 68.868 0.052 0.000 2.813 295 T HN 2.940 nan 8.240 nan 0.000 0.650 296 V N -0.375 119.587 119.914 0.080 0.000 2.559 296 V HA 0.678 4.798 4.120 0.000 0.000 0.289 296 V C 0.348 176.513 176.094 0.118 0.000 1.036 296 V CA 0.337 62.691 62.300 0.091 0.000 0.887 296 V CB 1.218 33.078 31.823 0.061 0.000 1.022 296 V HN 1.066 nan 8.190 nan 0.000 0.442 297 Y N 4.917 125.228 120.300 0.018 0.000 2.497 297 Y HA 0.265 4.815 4.550 0.000 0.000 0.292 297 Y C 0.024 175.933 175.900 0.016 0.000 1.137 297 Y CA 1.093 59.202 58.100 0.015 0.000 1.285 297 Y CB -0.771 37.697 38.460 0.013 0.000 0.991 297 Y HN 0.532 nan 8.280 nan 0.000 0.556 408 G N -0.082 108.717 108.800 -0.002 0.000 3.099 408 G HA2 0.867 4.828 3.960 0.000 0.000 0.151 408 G HA3 0.867 4.828 3.960 0.000 0.000 0.151 408 G C 0.568 175.466 174.900 -0.002 0.000 1.265 408 G CA 0.353 45.451 45.100 -0.003 0.000 0.981 408 G HN 1.936 nan 8.290 nan 0.000 0.601 409 G N -1.792 107.006 108.800 -0.003 0.000 3.223 409 G HA2 0.587 4.547 3.960 0.000 0.000 0.198 409 G HA3 0.587 4.547 3.960 0.000 0.000 0.198 409 G C -0.435 174.463 174.900 -0.003 0.000 1.980 409 G CA 0.826 45.925 45.100 -0.003 0.000 0.828 409 G HN 1.832 nan 8.290 nan 0.000 0.680 410 V N -1.753 118.159 119.914 -0.004 0.000 2.928 410 V HA 0.683 4.803 4.120 0.000 0.000 0.257 410 V C -0.239 175.851 176.094 -0.006 0.000 1.105 410 V CA 0.373 62.670 62.300 -0.004 0.000 0.939 410 V CB 0.549 32.371 31.823 -0.001 0.000 1.058 410 V HN 1.752 nan 8.190 nan 0.000 0.495 411 A N 2.701 125.516 122.820 -0.009 0.000 5.810 411 A HA 0.942 5.262 4.320 0.000 0.000 0.151 411 A C 1.369 178.943 177.584 -0.018 0.000 0.903 411 A CA 1.010 53.039 52.037 -0.013 0.000 1.207 411 A CB -0.378 18.614 19.000 -0.014 0.000 2.339 411 A HN 2.277 nan 8.150 nan 0.000 1.102 412 T N -0.971 113.570 114.554 -0.022 0.000 3.098 412 T HA 0.432 4.782 4.350 0.000 0.000 0.266 412 T C 0.603 175.290 174.700 -0.022 0.000 1.145 412 T CA 2.651 64.735 62.100 -0.027 0.000 1.092 412 T CB -0.664 68.186 68.868 -0.029 0.000 0.908 412 T HN 1.764 nan 8.240 nan 0.000 0.526 413 E N -0.536 119.654 120.200 -0.017 0.000 2.361 413 E HA 0.730 5.080 4.350 0.000 0.000 0.270 413 E C 0.035 176.629 176.600 -0.010 0.000 0.911 413 E CA -0.219 56.173 56.400 -0.013 0.000 0.818 413 E CB -0.879 28.813 29.700 -0.013 0.000 1.332 413 E HN 2.022 nan 8.360 nan 0.000 0.402 414 I N -1.163 119.402 120.570 -0.008 0.000 7.815 414 I HA 0.235 4.405 4.170 0.000 0.000 0.126 414 I C 0.040 176.154 176.117 -0.004 0.000 1.845 414 I CA 1.308 62.605 61.300 -0.005 0.000 2.040 414 I CB -2.201 35.797 38.000 -0.004 0.000 3.716 414 I HN 2.015 nan 8.210 nan 0.000 0.170 415 N N 2.092 120.792 118.700 -0.002 0.000 3.100 415 N HA 1.213 5.953 4.740 0.000 0.000 0.344 415 N C 0.945 176.457 175.510 0.003 0.000 1.413 415 N CA 0.895 53.946 53.050 0.000 0.000 0.752 415 N CB 1.440 39.928 38.487 0.001 0.000 1.519 415 N HN 2.698 nan 8.380 nan 0.000 0.620 416 S N -2.093 113.611 115.700 0.005 0.000 5.328 416 S HA 0.680 5.150 4.470 0.000 0.000 0.141 416 S C 0.504 175.110 174.600 0.009 0.000 1.049 416 S CA 1.073 59.277 58.200 0.006 0.000 1.374 416 S CB -0.531 62.671 63.200 0.004 0.000 2.027 416 S HN 2.059 nan 8.310 nan 0.000 0.659 417 V N 1.630 121.549 119.914 0.008 0.000 2.407 417 V HA 0.847 4.968 4.120 0.000 0.000 0.291 417 V C -0.229 175.872 176.094 0.012 0.000 1.018 417 V CA 0.273 62.580 62.300 0.010 0.000 0.842 417 V CB 0.289 32.117 31.823 0.008 0.000 0.996 417 V HN 1.214 nan 8.190 nan 0.000 0.426 418 N N 1.502 120.213 118.700 0.017 0.000 3.649 418 N HA 1.005 5.745 4.740 0.000 0.000 0.342 418 N C 0.301 175.827 175.510 0.027 0.000 1.609 418 N CA 0.598 53.660 53.050 0.020 0.000 0.692 418 N CB 0.902 39.402 38.487 0.022 0.000 2.712 418 N HN 1.872 nan 8.380 nan 0.000 0.598 419 F N -1.351 118.621 119.950 0.038 0.000 1.943 419 F HA 0.905 5.432 4.527 0.000 0.000 0.219 419 F C 0.752 176.601 175.800 0.081 0.000 1.259 419 F CA 0.931 58.959 58.000 0.046 0.000 1.284 419 F CB -0.324 38.698 39.000 0.037 0.000 1.919 419 F HN 1.779 nan 8.300 nan 0.000 0.171 420 V N -0.377 119.599 119.914 0.103 0.000 3.177 420 V HA 0.737 4.857 4.120 0.000 0.000 0.287 420 V C -0.176 176.026 176.094 0.181 0.000 1.465 420 V CA -0.793 61.625 62.300 0.197 0.000 1.020 420 V CB 0.905 32.874 31.823 0.243 0.000 1.152 420 V HN 2.137 nan 8.190 nan 0.000 0.448 421 S N 3.054 118.876 115.700 0.203 0.000 2.593 421 S HA 0.752 5.222 4.470 0.000 0.000 0.269 421 S C -0.471 174.239 174.600 0.184 0.000 1.334 421 S CA -0.551 57.704 58.200 0.092 0.000 1.015 421 S CB 0.143 63.294 63.200 -0.082 0.000 0.912 421 S HN 1.412 nan 8.310 nan 0.000 0.541 422 P HA 0.225 nan 4.420 nan 0.000 0.214 422 P C 1.403 178.780 177.300 0.129 0.000 1.110 422 P CA 1.059 64.220 63.100 0.102 0.000 0.659 422 P CB -0.326 31.397 31.700 0.039 0.000 0.803 423 R N -0.755 119.787 120.500 0.070 0.000 2.339 423 R HA 0.279 4.619 4.340 0.000 0.000 0.199 423 R C 2.541 178.870 176.300 0.049 0.000 1.018 423 R CA 1.821 57.963 56.100 0.070 0.000 1.036 423 R CB -2.238 28.088 30.300 0.042 0.000 0.899 423 R HN 0.681 nan 8.270 nan 0.000 0.473 424 S N -0.482 115.217 115.700 -0.002 0.000 2.423 424 S HA -0.097 4.373 4.470 0.000 0.000 0.231 424 S C 1.981 176.493 174.600 -0.146 0.000 1.014 424 S CA 1.072 59.202 58.200 -0.117 0.000 0.965 424 S CB -0.491 62.572 63.200 -0.229 0.000 0.785 424 S HN 0.798 nan 8.310 nan 0.000 0.495 425 W N 0.638 121.935 121.300 -0.004 0.000 2.518 425 W HA 0.182 4.843 4.660 0.002 0.000 0.273 425 W C 2.619 179.137 176.519 -0.002 0.000 1.247 425 W CA 0.982 58.325 57.345 -0.004 0.000 1.288 425 W CB -0.101 29.357 29.460 -0.005 0.000 1.107 425 W HN 0.290 nan 8.180 nan 0.000 0.586 426 L N -0.598 120.750 121.223 0.209 0.000 2.209 426 L HA 0.439 4.779 4.340 0.000 0.000 0.207 426 L C 1.851 178.768 176.870 0.079 0.000 1.094 426 L CA 1.813 56.730 54.840 0.128 0.000 0.790 426 L CB -1.620 40.498 42.059 0.098 0.000 0.932 426 L HN 0.052 nan 8.230 nan 0.000 0.447 427 A N -1.006 121.843 122.820 0.049 0.000 2.476 427 A HA 0.531 4.852 4.320 0.000 0.000 0.263 427 A C 1.373 178.956 177.584 -0.001 0.000 1.342 427 A CA 1.031 53.079 52.037 0.019 0.000 0.926 427 A CB -1.109 17.892 19.000 0.001 0.000 1.019 427 A HN 1.223 nan 8.150 nan 0.000 0.515 428 T N -4.100 110.464 114.554 0.017 0.000 3.416 428 T HA 0.555 4.905 4.350 0.000 0.000 0.298 428 T C 1.177 175.903 174.700 0.043 0.000 0.874 428 T CA 1.210 63.307 62.100 -0.004 0.000 0.901 428 T CB -0.544 68.275 68.868 -0.083 0.000 1.215 428 T HN 0.626 nan 8.240 nan 0.000 0.677 429 S N -1.015 114.735 115.700 0.082 0.000 2.882 429 S HA 0.467 4.937 4.470 0.000 0.000 0.258 429 S C 1.856 176.498 174.600 0.070 0.000 1.081 429 S CA 1.616 59.873 58.200 0.096 0.000 0.886 429 S CB -0.310 62.987 63.200 0.161 0.000 0.855 429 S HN 0.938 nan 8.310 nan 0.000 0.467 430 H N -1.239 117.873 119.070 0.070 0.000 2.486 430 H HA 0.475 5.031 4.556 0.000 0.000 0.287 430 H C 2.134 177.495 175.328 0.054 0.000 1.010 430 H CA 1.503 57.586 56.048 0.059 0.000 1.324 430 H CB -0.998 28.798 29.762 0.057 0.000 1.446 430 H HN 0.765 nan 8.280 nan 0.000 0.537 431 F N 1.127 121.106 119.950 0.049 0.000 2.367 431 F HA 0.392 4.919 4.527 0.000 0.000 0.298 431 F C 2.887 178.716 175.800 0.048 0.000 1.094 431 F CA 1.437 59.462 58.000 0.042 0.000 1.409 431 F CB -0.848 38.170 39.000 0.030 0.000 1.064 431 F HN 0.615 nan 8.300 nan 0.000 0.528 432 V N 0.188 120.130 119.914 0.046 0.000 2.788 432 V HA 0.213 4.333 4.120 0.000 0.000 0.251 432 V C 2.492 178.633 176.094 0.078 0.000 1.068 432 V CA 2.050 64.378 62.300 0.046 0.000 1.090 432 V CB -0.888 30.943 31.823 0.013 0.000 0.710 432 V HN 0.841 nan 8.190 nan 0.000 0.467 433 L N -1.356 119.915 121.223 0.079 0.000 2.446 433 L HA 0.651 4.991 4.340 0.000 0.000 0.219 433 L C 2.501 179.450 176.870 0.132 0.000 1.116 433 L CA 1.984 56.892 54.840 0.114 0.000 0.844 433 L CB -1.218 40.889 42.059 0.079 0.000 0.970 433 L HN 0.623 nan 8.230 nan 0.000 0.457 434 A N -1.492 121.386 122.820 0.096 0.000 1.984 434 A HA 0.311 4.631 4.320 0.000 0.000 0.214 434 A C 2.356 179.986 177.584 0.076 0.000 1.173 434 A CA 1.503 53.584 52.037 0.074 0.000 0.673 434 A CB -0.726 18.305 19.000 0.053 0.000 0.830 434 A HN 1.291 nan 8.150 nan 0.000 0.453 435 F N -2.119 117.889 119.950 0.096 0.000 2.615 435 F HA 0.287 4.814 4.527 0.000 0.000 0.297 435 F C 1.922 177.802 175.800 0.133 0.000 1.124 435 F CA 0.989 59.043 58.000 0.090 0.000 1.451 435 F CB -0.763 38.285 39.000 0.081 0.000 1.103 435 F HN 0.350 nan 8.300 nan 0.000 0.569 436 F N 0.007 119.961 119.950 0.007 0.000 2.387 436 F HA 0.193 4.717 4.527 -0.005 0.000 0.294 436 F C 2.410 178.213 175.800 0.006 0.000 1.093 436 F CA 1.196 59.200 58.000 0.006 0.000 1.420 436 F CB -0.842 38.163 39.000 0.008 0.000 1.086 436 F HN 0.177 nan 8.300 nan 0.000 0.531 437 F N 0.032 120.002 119.950 0.033 0.000 2.367 437 F HA 0.186 4.713 4.527 0.000 0.000 0.298 437 F C 2.408 178.160 175.800 -0.080 0.000 1.094 437 F CA 1.412 59.381 58.000 -0.052 0.000 1.409 437 F CB -1.460 37.561 39.000 0.034 0.000 1.064 437 F HN 0.114 nan 8.300 nan 0.000 0.528 438 L N 0.397 121.594 121.223 -0.043 0.000 2.179 438 L HA 0.361 4.701 4.340 0.000 0.000 0.208 438 L C 2.683 179.511 176.870 -0.070 0.000 1.096 438 L CA 1.903 56.719 54.840 -0.040 0.000 0.779 438 L CB -1.767 40.286 42.059 -0.010 0.000 0.922 438 L HN 0.753 nan 8.230 nan 0.000 0.443 439 V N -0.666 119.184 119.914 -0.106 0.000 2.719 439 V HA 0.184 4.304 4.120 0.000 0.000 0.252 439 V C 2.523 178.511 176.094 -0.177 0.000 1.065 439 V CA 2.268 64.493 62.300 -0.124 0.000 1.086 439 V CB -0.930 30.819 31.823 -0.123 0.000 0.700 439 V HN 0.524 nan 8.190 nan 0.000 0.467 440 G N -1.791 106.860 108.800 -0.248 0.000 2.744 440 G HA2 0.170 4.130 3.960 0.000 0.000 0.211 440 G HA3 0.170 4.130 3.960 0.000 0.000 0.211 440 G C 1.150 175.970 174.900 -0.134 0.000 1.146 440 G CA 1.608 46.567 45.100 -0.234 0.000 0.787 440 G HN 0.859 nan 8.290 nan 0.000 0.534 441 H N -0.823 118.185 119.070 -0.104 0.000 2.399 441 H HA 0.447 5.003 4.556 0.000 0.000 0.300 441 H C 2.688 177.985 175.328 -0.051 0.000 1.048 441 H CA 1.413 57.423 56.048 -0.064 0.000 1.370 441 H CB -0.549 29.185 29.762 -0.047 0.000 1.428 441 H HN 0.412 nan 8.280 nan 0.000 0.534 442 L N -0.789 120.402 121.223 -0.053 0.000 2.201 442 L HA 0.172 4.513 4.340 0.000 0.000 0.212 442 L C 2.811 179.655 176.870 -0.044 0.000 1.105 442 L CA 2.371 57.186 54.840 -0.042 0.000 0.775 442 L CB -2.515 39.521 42.059 -0.038 0.000 0.913 442 L HN 1.034 nan 8.230 nan 0.000 0.440 443 W N -0.970 120.297 121.300 -0.056 0.000 2.584 443 W HA 0.193 4.853 4.660 0.000 0.000 0.264 443 W C 2.354 178.846 176.519 -0.045 0.000 1.264 443 W CA 1.841 59.155 57.345 -0.052 0.000 1.306 443 W CB -1.299 28.121 29.460 -0.067 0.000 1.110 443 W HN 0.958 nan 8.180 nan 0.000 0.606 444 H N -1.022 118.021 119.070 -0.045 0.000 2.512 444 H HA 0.362 4.919 4.556 0.000 0.000 0.279 444 H C 2.318 177.634 175.328 -0.021 0.000 0.999 444 H CA 1.864 57.893 56.048 -0.032 0.000 1.283 444 H CB -0.693 29.049 29.762 -0.033 0.000 1.421 444 H HN 0.660 nan 8.280 nan 0.000 0.554 445 A N 0.714 123.519 122.820 -0.025 0.000 1.969 445 A HA 0.169 4.490 4.320 0.000 0.000 0.218 445 A C 2.884 180.455 177.584 -0.022 0.000 1.169 445 A CA 1.483 53.507 52.037 -0.022 0.000 0.635 445 A CB -0.854 18.129 19.000 -0.027 0.000 0.810 445 A HN 0.707 nan 8.150 nan 0.000 0.445 446 G N -1.529 107.258 108.800 -0.023 0.000 2.623 446 G HA2 0.157 4.117 3.960 0.000 0.000 0.214 446 G HA3 0.157 4.117 3.960 0.000 0.000 0.214 446 G C 1.494 176.387 174.900 -0.011 0.000 1.138 446 G CA 1.015 46.103 45.100 -0.021 0.000 0.794 446 G HN 0.725 nan 8.290 nan 0.000 0.535 447 R N 0.234 120.729 120.500 -0.007 0.000 2.275 447 R HA 0.603 4.943 4.340 0.000 0.000 0.199 447 R C 2.400 178.721 176.300 0.035 0.000 0.989 447 R CA 1.433 57.538 56.100 0.008 0.000 1.016 447 R CB -0.616 29.685 30.300 0.003 0.000 0.918 447 R HN 0.416 nan 8.270 nan 0.000 0.473 448 A N 0.078 122.911 122.820 0.021 0.000 1.997 448 A HA 0.274 4.595 4.320 0.000 0.000 0.212 448 A C 2.515 180.110 177.584 0.019 0.000 1.178 448 A CA 1.045 53.098 52.037 0.027 0.000 0.698 448 A CB -0.246 18.762 19.000 0.013 0.000 0.842 448 A HN 0.605 nan 8.150 nan 0.000 0.458 449 R N -0.451 120.050 120.500 0.001 0.000 2.313 449 R HA 0.539 4.879 4.340 0.000 0.000 0.199 449 R C 1.484 177.787 176.300 0.004 0.000 0.958 449 R CA 1.384 57.478 56.100 -0.011 0.000 1.047 449 R CB -1.123 29.158 30.300 -0.031 0.000 0.955 449 R HN 0.845 nan 8.270 nan 0.000 0.481 450 A N -1.363 121.472 122.820 0.024 0.000 2.508 450 A HA 0.652 4.973 4.320 0.000 0.000 0.250 450 A C 2.151 179.786 177.584 0.085 0.000 1.208 450 A CA 0.696 52.755 52.037 0.036 0.000 0.960 450 A CB 0.201 19.212 19.000 0.018 0.000 1.099 450 A HN 0.628 nan 8.150 nan 0.000 0.542 451 A N -0.129 122.758 122.820 0.112 0.000 1.970 451 A HA 0.424 4.744 4.320 0.000 0.000 0.216 451 A C 1.980 179.639 177.584 0.125 0.000 1.170 451 A CA 1.446 53.608 52.037 0.209 0.000 0.645 451 A CB -0.361 18.761 19.000 0.203 0.000 0.816 451 A HN 1.030 nan 8.150 nan 0.000 0.447 452 A N -1.399 121.458 122.820 0.062 0.000 2.308 452 A HA 0.625 4.945 4.320 0.000 0.000 0.217 452 A C 1.678 179.282 177.584 0.033 0.000 1.216 452 A CA 0.968 53.021 52.037 0.028 0.000 0.864 452 A CB -0.260 18.750 19.000 0.017 0.000 0.902 452 A HN 0.835 nan 8.150 nan 0.000 0.499 453 A N -2.117 120.732 122.820 0.049 0.000 2.211 453 A HA 0.559 4.879 4.320 0.000 0.000 0.208 453 A C 1.517 179.133 177.584 0.053 0.000 1.250 453 A CA 1.281 53.341 52.037 0.039 0.000 0.935 453 A CB 0.114 19.129 19.000 0.025 0.000 0.982 453 A HN 0.806 nan 8.150 nan 0.000 0.490 454 G N -2.915 105.938 108.800 0.088 0.000 3.361 454 G HA2 0.302 4.263 3.960 0.000 0.000 0.200 454 G HA3 0.302 4.263 3.960 0.000 0.000 0.200 454 G C 0.505 175.529 174.900 0.208 0.000 1.355 454 G CA 0.829 45.991 45.100 0.103 0.000 0.798 454 G HN 0.764 nan 8.290 nan 0.000 0.803 455 F N 0.960 120.907 119.950 -0.005 0.000 2.582 455 F HA -0.220 4.308 4.527 0.001 0.000 0.606 455 F C 0.907 176.705 175.800 -0.004 0.000 0.501 455 F CA 2.924 60.922 58.000 -0.004 0.000 0.880 455 F CB -1.052 37.947 39.000 -0.002 0.000 1.700 455 F HN 0.662 nan 8.300 nan 0.000 0.259 1077 ? N 0.000 9999.000 9999.000 -0.008 0.000 0.000 1077 ? HA 0.000 9999.000 9999.000 0.000 0.000 0.000 1077 ? CA 0.000 9999.000 9999.000 0.001 0.000 0.000 1077 ? CB 0.000 9999.010 9999.000 0.014 0.000 0.000 1077 ? HN 0.000 nan 9999.000 nan 0.000 0.000