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 3f1f_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.296 177.300 -0.007 0.000 1.155 12 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N 0.819 121.213 120.400 -0.010 0.000 2.143 13 K HA 0.530 4.850 4.320 -0.000 0.000 0.272 13 K C 1.227 177.820 176.600 -0.012 0.000 1.001 13 K CA 0.762 57.042 56.287 -0.010 0.000 0.915 13 K CB 1.173 33.666 32.500 -0.012 0.000 1.047 13 K HN 0.312 nan 8.250 nan 0.000 0.458 14 G N 1.718 110.512 108.800 -0.010 0.000 2.186 14 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 14 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 14 G C 0.351 175.244 174.900 -0.010 0.000 0.982 14 G CA 0.811 45.904 45.100 -0.010 0.000 0.670 14 G HN 0.615 nan 8.290 nan 0.000 0.533 15 V N -2.535 117.373 119.914 -0.009 0.000 2.953 15 V HA 0.831 4.951 4.120 -0.000 0.000 0.304 15 V C 0.440 176.531 176.094 -0.006 0.000 1.073 15 V CA 0.186 62.481 62.300 -0.008 0.000 1.064 15 V CB 1.942 33.761 31.823 -0.007 0.000 1.047 15 V HN 0.574 nan 8.190 nan 0.000 0.478 16 S N 2.438 118.135 115.700 -0.005 0.000 2.279 16 S HA 0.467 4.937 4.470 -0.000 0.000 0.176 16 S C -0.364 174.234 174.600 -0.003 0.000 1.554 16 S CA -0.454 57.743 58.200 -0.004 0.000 1.242 16 S CB 0.729 63.927 63.200 -0.004 0.000 1.163 16 S HN 0.766 nan 8.310 nan 0.000 0.449 17 V N 2.431 122.343 119.914 -0.003 0.000 3.133 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 17 V C 0.509 176.601 176.094 -0.003 0.000 1.084 17 V CA -0.098 62.200 62.300 -0.003 0.000 1.089 17 V CB 1.089 32.910 31.823 -0.003 0.000 1.073 17 V HN 0.722 nan 8.190 nan 0.000 0.477 18 E N -0.141 120.057 120.200 -0.004 0.000 2.449 18 E HA 0.726 5.076 4.350 -0.000 0.000 0.278 18 E C -1.950 174.647 176.600 -0.005 0.000 1.059 18 E CA -0.649 55.749 56.400 -0.004 0.000 0.854 18 E CB 2.455 32.153 29.700 -0.004 0.000 1.465 18 E HN 0.352 nan 8.360 nan 0.000 0.462 19 V N 0.189 120.100 119.914 -0.005 0.000 2.971 19 V HA 0.886 5.006 4.120 -0.000 0.000 0.309 19 V C -0.946 175.145 176.094 -0.005 0.000 1.130 19 V CA -0.429 61.867 62.300 -0.006 0.000 0.964 19 V CB 1.692 33.512 31.823 -0.005 0.000 1.029 19 V HN 0.833 nan 8.190 nan 0.000 0.427 20 A N 4.015 126.832 122.820 -0.006 0.000 2.525 20 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 20 A C -2.416 175.164 177.584 -0.006 0.000 1.268 20 A CA -1.060 50.974 52.037 -0.006 0.000 0.712 20 A CB 0.678 19.674 19.000 -0.006 0.000 1.320 20 A HN 0.574 nan 8.150 nan 0.000 0.456 21 P HA -0.052 nan 4.420 nan 0.000 0.212 21 P C 1.313 178.609 177.300 -0.008 0.000 1.178 21 P CA 2.489 65.586 63.100 -0.005 0.000 0.915 21 P CB 0.105 31.802 31.700 -0.005 0.000 0.788 22 G N -1.908 106.887 108.800 -0.009 0.000 2.743 22 G HA2 0.015 3.975 3.960 -0.000 0.000 0.206 22 G HA3 0.015 3.975 3.960 -0.000 0.000 0.206 22 G C 0.750 175.641 174.900 -0.015 0.000 1.115 22 G CA -0.134 44.958 45.100 -0.013 0.000 0.782 22 G HN 0.200 nan 8.290 nan 0.000 0.524 23 R N -0.262 120.231 120.500 -0.013 0.000 2.867 23 R HA 0.783 5.123 4.340 -0.000 0.000 0.227 23 R C -1.518 174.775 176.300 -0.012 0.000 1.372 23 R CA -0.696 55.396 56.100 -0.013 0.000 1.083 23 R CB 0.741 31.034 30.300 -0.011 0.000 1.596 23 R HN -0.014 nan 8.270 nan 0.000 0.522 24 V N 0.005 119.913 119.914 -0.011 0.000 2.891 24 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 24 V C -0.684 175.406 176.094 -0.006 0.000 1.171 24 V CA -0.952 61.342 62.300 -0.009 0.000 0.943 24 V CB 2.534 34.350 31.823 -0.012 0.000 1.037 24 V HN 0.629 nan 8.190 nan 0.000 0.427 25 K N 1.993 122.390 120.400 -0.005 0.000 2.098 25 K HA 0.855 5.175 4.320 -0.000 0.000 0.258 25 K C -1.325 175.274 176.600 -0.002 0.000 0.973 25 K CA -0.662 55.623 56.287 -0.003 0.000 0.898 25 K CB 2.085 34.583 32.500 -0.003 0.000 1.057 25 K HN 0.422 nan 8.250 nan 0.000 0.447 26 V N 3.130 123.044 119.914 0.001 0.000 2.498 26 V HA 0.210 4.330 4.120 -0.000 0.000 0.283 26 V C -0.896 175.198 176.094 0.001 0.000 1.015 26 V CA -1.011 61.290 62.300 0.002 0.000 0.867 26 V CB 1.270 33.097 31.823 0.007 0.000 1.025 26 V HN 0.697 nan 8.190 nan 0.000 0.441 27 K N 2.560 122.959 120.400 -0.002 0.000 2.098 27 K HA 0.892 5.212 4.320 -0.000 0.000 0.258 27 K C 0.377 176.973 176.600 -0.006 0.000 0.973 27 K CA -0.385 55.900 56.287 -0.003 0.000 0.898 27 K CB 2.220 34.717 32.500 -0.004 0.000 1.057 27 K HN 0.855 nan 8.250 nan 0.000 0.447 28 G N 0.808 109.604 108.800 -0.008 0.000 2.548 28 G HA2 0.236 4.196 3.960 -0.000 0.000 0.301 28 G HA3 0.236 4.196 3.960 -0.000 0.000 0.301 28 G C -2.523 172.369 174.900 -0.013 0.000 1.349 28 G CA -0.927 44.166 45.100 -0.012 0.000 0.792 28 G HN 0.257 nan 8.290 nan 0.000 0.481 29 P HA -0.082 nan 4.420 nan 0.000 0.216 29 P C 1.657 178.947 177.300 -0.017 0.000 1.150 29 P CA 1.166 64.255 63.100 -0.017 0.000 0.843 29 P CB 0.272 31.959 31.700 -0.022 0.000 0.787 30 K N -1.520 118.869 120.400 -0.020 0.000 2.062 30 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 30 K C 1.722 178.315 176.600 -0.012 0.000 1.051 30 K CA 1.658 57.934 56.287 -0.018 0.000 0.941 30 K CB -0.761 31.726 32.500 -0.022 0.000 0.719 30 K HN 0.311 nan 8.250 nan 0.000 0.440 31 G N -0.597 108.198 108.800 -0.009 0.000 2.229 31 G HA2 0.024 3.984 3.960 -0.000 0.000 0.089 31 G HA3 0.024 3.984 3.960 -0.000 0.000 0.089 31 G C -1.351 173.546 174.900 -0.004 0.000 0.832 31 G CA 0.069 45.165 45.100 -0.007 0.000 1.234 31 G HN 0.131 nan 8.290 nan 0.000 0.466 32 E N -0.926 119.273 120.200 -0.001 0.000 2.412 32 E HA 0.485 4.835 4.350 -0.000 0.000 0.283 32 E C -2.248 174.354 176.600 0.003 0.000 1.160 32 E CA -0.590 55.811 56.400 0.001 0.000 0.918 32 E CB 1.145 30.844 29.700 -0.002 0.000 1.194 32 E HN 0.534 nan 8.360 nan 0.000 0.428 33 L N 1.919 123.145 121.223 0.005 0.000 2.505 33 L HA 0.414 4.754 4.340 -0.000 0.000 0.259 33 L C -0.559 176.312 176.870 0.002 0.000 0.952 33 L CA -1.018 53.824 54.840 0.005 0.000 0.840 33 L CB 2.057 44.123 42.059 0.012 0.000 1.358 33 L HN 0.443 nan 8.230 nan 0.000 0.409 34 E N 1.802 122.001 120.200 -0.001 0.000 2.360 34 E HA 0.249 4.599 4.350 -0.000 0.000 0.269 34 E C -0.690 175.907 176.600 -0.004 0.000 1.022 34 E CA -0.085 56.313 56.400 -0.004 0.000 0.887 34 E CB 2.099 31.796 29.700 -0.006 0.000 0.990 34 E HN 0.284 nan 8.360 nan 0.000 0.426 35 V N 4.392 124.302 119.914 -0.006 0.000 2.502 35 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 35 V C -2.276 173.811 176.094 -0.013 0.000 0.996 35 V CA -1.466 60.829 62.300 -0.008 0.000 1.095 35 V CB 0.777 32.597 31.823 -0.006 0.000 1.325 35 V HN 0.488 nan 8.190 nan 0.000 0.574 36 P HA 0.059 nan 4.420 nan 0.000 0.260 36 P C -0.227 177.061 177.300 -0.020 0.000 1.172 36 P CA 0.993 64.084 63.100 -0.016 0.000 0.760 36 P CB 1.192 32.884 31.700 -0.015 0.000 0.773 37 V N 0.043 119.944 119.914 -0.023 0.000 3.167 37 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 37 V C 0.035 176.110 176.094 -0.032 0.000 1.207 37 V CA -1.253 61.030 62.300 -0.029 0.000 1.059 37 V CB 1.362 33.165 31.823 -0.034 0.000 1.079 37 V HN 0.384 nan 8.190 nan 0.000 0.446 38 S N 2.545 118.221 115.700 -0.039 0.000 2.599 38 S HA 0.112 4.582 4.470 -0.000 0.000 0.303 38 S C -1.649 172.930 174.600 -0.035 0.000 1.267 38 S CA 0.478 58.653 58.200 -0.042 0.000 1.055 38 S CB 0.473 63.641 63.200 -0.053 0.000 0.790 38 S HN 0.868 nan 8.310 nan 0.000 0.500 39 P HA -0.038 nan 4.420 nan 0.000 0.216 39 P C 0.646 177.937 177.300 -0.015 0.000 1.156 39 P CA 0.650 63.738 63.100 -0.021 0.000 0.855 39 P CB -0.063 31.626 31.700 -0.019 0.000 0.786 40 E N -0.161 120.027 120.200 -0.020 0.000 2.424 40 E HA 0.150 4.500 4.350 -0.000 0.000 0.237 40 E C -0.082 176.527 176.600 0.015 0.000 1.381 40 E CA 0.003 56.404 56.400 0.001 0.000 1.587 40 E CB -0.623 29.072 29.700 -0.008 0.000 1.398 40 E HN 0.069 nan 8.360 nan 0.000 0.439 41 M N 1.036 120.637 119.600 0.000 0.000 2.572 41 M HA 0.419 4.899 4.480 -0.000 0.000 0.299 41 M C -0.414 175.881 176.300 -0.008 0.000 1.205 41 M CA -0.855 54.444 55.300 -0.003 0.000 0.876 41 M CB 2.171 34.742 32.600 -0.049 0.000 1.728 41 M HN 0.040 nan 8.290 nan 0.000 0.458 42 R N 1.518 122.015 120.500 -0.005 0.000 2.254 42 R HA 0.417 4.757 4.340 -0.000 0.000 0.318 42 R C 0.184 176.470 176.300 -0.025 0.000 1.031 42 R CA -0.207 55.891 56.100 -0.003 0.000 0.905 42 R CB 0.572 30.883 30.300 0.018 0.000 1.050 42 R HN 0.606 nan 8.270 nan 0.000 0.456 43 V N 0.790 120.693 119.914 -0.018 0.000 3.140 43 V HA 0.133 4.253 4.120 -0.000 0.000 0.379 43 V C 0.734 176.821 176.094 -0.012 0.000 1.296 43 V CA -0.726 61.561 62.300 -0.022 0.000 1.351 43 V CB -0.004 31.807 31.823 -0.019 0.000 1.311 43 V HN 0.287 nan 8.190 nan 0.000 0.508 44 V N 1.449 121.359 119.914 -0.006 0.000 2.611 44 V HA -0.058 4.062 4.120 -0.000 0.000 0.296 44 V C 0.615 176.709 176.094 0.000 0.000 1.006 44 V CA 0.693 62.993 62.300 0.001 0.000 1.194 44 V CB -0.069 31.760 31.823 0.010 0.000 0.871 44 V HN 0.485 nan 8.190 nan 0.000 0.470 45 V N 6.247 126.161 119.914 0.000 0.000 2.407 45 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 45 V C 0.420 176.516 176.094 0.002 0.000 1.037 45 V CA -0.523 61.777 62.300 0.000 0.000 0.900 45 V CB 1.358 33.181 31.823 -0.001 0.000 0.983 45 V HN 0.888 nan 8.190 nan 0.000 0.459 46 E N 2.835 123.037 120.200 0.003 0.000 2.518 46 E HA 0.326 4.676 4.350 -0.000 0.000 0.248 46 E C 0.548 177.149 176.600 0.002 0.000 1.028 46 E CA -0.616 55.786 56.400 0.004 0.000 0.922 46 E CB 0.878 30.581 29.700 0.005 0.000 1.299 46 E HN 0.727 nan 8.360 nan 0.000 0.457 47 E N 0.711 120.912 120.200 0.002 0.000 1.983 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.208 47 E C 1.597 178.197 176.600 0.001 0.000 1.006 47 E CA 1.635 58.035 56.400 0.001 0.000 0.872 47 E CB -0.997 28.704 29.700 0.001 0.000 0.806 47 E HN 0.616 nan 8.360 nan 0.000 0.510 48 G N 0.270 109.070 108.800 0.001 0.000 3.371 48 G HA2 0.397 4.357 3.960 -0.000 0.000 0.248 48 G HA3 0.397 4.357 3.960 -0.000 0.000 0.248 48 G C -0.214 174.686 174.900 0.001 0.000 1.161 48 G CA 0.335 45.435 45.100 -0.000 0.000 0.796 48 G HN 0.290 nan 8.290 nan 0.000 0.539 49 V N -3.703 116.212 119.914 0.002 0.000 3.206 49 V HA 0.816 4.936 4.120 -0.000 0.000 0.305 49 V C -0.070 176.026 176.094 0.003 0.000 1.257 49 V CA -0.947 61.355 62.300 0.003 0.000 1.057 49 V CB 1.624 33.451 31.823 0.006 0.000 1.075 49 V HN -0.084 nan 8.190 nan 0.000 0.443 50 V N 0.130 120.046 119.914 0.004 0.000 4.247 50 V HA 0.846 4.966 4.120 -0.000 0.000 0.284 50 V C 0.160 176.257 176.094 0.004 0.000 1.349 50 V CA -0.403 61.898 62.300 0.002 0.000 0.885 50 V CB 1.391 33.213 31.823 -0.002 0.000 1.296 50 V HN 1.303 nan 8.190 nan 0.000 0.458 51 R N -1.772 118.727 120.500 -0.001 0.000 3.247 51 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 51 R C -2.689 173.599 176.300 -0.020 0.000 0.957 51 R CA -0.365 55.736 56.100 0.003 0.000 0.824 51 R CB 1.197 31.508 30.300 0.018 0.000 1.367 51 R HN 0.440 nan 8.270 nan 0.000 0.529 52 V N 1.443 121.341 119.914 -0.026 0.000 2.891 52 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 52 V C -1.408 174.681 176.094 -0.008 0.000 1.171 52 V CA -0.689 61.547 62.300 -0.107 0.000 0.943 52 V CB 2.233 33.879 31.823 -0.294 0.000 1.037 52 V HN 0.728 nan 8.190 nan 0.000 0.427 53 E N 3.156 123.378 120.200 0.037 0.000 2.275 53 E HA 0.515 4.865 4.350 -0.000 0.000 0.270 53 E C -0.982 175.746 176.600 0.213 0.000 0.882 53 E CA -0.946 55.581 56.400 0.211 0.000 0.758 53 E CB 2.745 32.516 29.700 0.118 0.000 1.195 53 E HN 0.744 nan 8.360 nan 0.000 0.419 54 R N 2.521 123.240 120.500 0.365 0.000 2.404 54 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 54 R C -1.851 174.552 176.300 0.171 0.000 1.025 54 R CA -1.419 54.870 56.100 0.315 0.000 0.991 54 R CB 0.629 31.181 30.300 0.419 0.000 1.053 54 R HN 0.219 nan 8.270 nan 0.000 0.479 55 P HA -0.109 nan 4.420 nan 0.000 0.239 55 P C -0.226 177.005 177.300 -0.114 0.000 1.184 55 P CA 0.759 63.901 63.100 0.070 0.000 0.760 55 P CB 0.258 32.060 31.700 0.169 0.000 0.884 56 S N -1.887 113.671 115.700 -0.236 0.000 3.127 56 S HA 0.265 4.735 4.470 -0.000 0.000 0.314 56 S C -0.869 173.599 174.600 -0.219 0.000 1.238 56 S CA -0.558 57.428 58.200 -0.356 0.000 1.074 56 S CB 0.744 63.516 63.200 -0.713 0.000 1.417 56 S HN -0.131 nan 8.310 nan 0.000 0.597 57 D N 0.657 120.937 120.400 -0.200 0.000 2.712 57 D HA 0.296 4.936 4.640 -0.000 0.000 0.300 57 D C -0.698 175.575 176.300 -0.045 0.000 1.521 57 D CA -0.012 53.936 54.000 -0.086 0.000 0.790 57 D CB 0.519 41.277 40.800 -0.070 0.000 1.155 57 D HN 0.544 nan 8.370 nan 0.000 0.456 58 E N 0.251 120.429 120.200 -0.038 0.000 2.374 58 E HA 0.146 4.496 4.350 -0.000 0.000 0.260 58 E C 1.044 177.698 176.600 0.090 0.000 1.101 58 E CA -0.433 55.996 56.400 0.049 0.000 0.907 58 E CB 1.560 31.341 29.700 0.135 0.000 1.014 58 E HN -0.124 nan 8.360 nan 0.000 0.427 59 R N 1.507 122.046 120.500 0.065 0.000 2.105 59 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 59 R C 1.846 178.186 176.300 0.066 0.000 1.135 59 R CA 1.763 57.894 56.100 0.052 0.000 0.967 59 R CB 0.039 30.360 30.300 0.035 0.000 0.861 59 R HN 0.447 nan 8.270 nan 0.000 0.442 60 R N -1.708 118.843 120.500 0.085 0.000 2.115 60 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 60 R C 2.057 178.379 176.300 0.037 0.000 1.100 60 R CA 1.514 57.645 56.100 0.051 0.000 0.980 60 R CB -0.376 29.946 30.300 0.037 0.000 0.875 60 R HN 0.409 nan 8.270 nan 0.000 0.445 61 H N 0.878 119.962 119.070 0.023 0.000 2.333 61 H HA 0.007 4.563 4.556 -0.000 0.000 0.302 61 H C 1.975 177.336 175.328 0.055 0.000 1.075 61 H CA 1.493 57.563 56.048 0.038 0.000 1.348 61 H CB 0.137 29.919 29.762 0.033 0.000 1.393 61 H HN 0.036 nan 8.280 nan 0.000 0.509 62 K N 0.053 120.549 120.400 0.160 0.000 2.034 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 62 K C 2.348 179.007 176.600 0.098 0.000 1.051 62 K CA 1.851 58.196 56.287 0.097 0.000 0.931 62 K CB -0.213 32.316 32.500 0.048 0.000 0.715 62 K HN 0.132 nan 8.250 nan 0.000 0.446 63 S N 1.476 117.216 115.700 0.067 0.000 2.383 63 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 63 S C 1.974 176.602 174.600 0.046 0.000 1.030 63 S CA 1.255 59.483 58.200 0.046 0.000 1.002 63 S CB -0.291 62.923 63.200 0.025 0.000 0.829 63 S HN 0.193 nan 8.310 nan 0.000 0.467 64 L N 0.341 121.587 121.223 0.038 0.000 2.156 64 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 64 L C 2.535 179.430 176.870 0.042 0.000 1.095 64 L CA 1.070 55.916 54.840 0.011 0.000 0.770 64 L CB -0.673 41.358 42.059 -0.046 0.000 0.914 64 L HN 0.398 nan 8.230 nan 0.000 0.439 65 H N 0.862 119.938 119.070 0.009 0.000 2.253 65 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 65 H C 2.107 177.442 175.328 0.012 0.000 1.064 65 H CA 2.105 58.165 56.048 0.020 0.000 1.264 65 H CB -0.243 29.541 29.762 0.036 0.000 1.371 65 H HN 0.289 nan 8.280 nan 0.000 0.493 66 G N 1.523 110.458 108.800 0.224 0.000 2.503 66 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 66 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 66 G C 1.882 176.811 174.900 0.048 0.000 1.131 66 G CA 1.061 46.245 45.100 0.140 0.000 0.756 66 G HN 0.409 nan 8.290 nan 0.000 0.572 67 L N 1.687 122.925 121.223 0.026 0.000 1.955 67 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 67 L C 3.134 179.990 176.870 -0.023 0.000 1.072 67 L CA 3.184 58.023 54.840 -0.001 0.000 0.755 67 L CB -1.417 40.638 42.059 -0.007 0.000 0.888 67 L HN 0.349 nan 8.230 nan 0.000 0.432 68 T N -2.218 112.306 114.554 -0.051 0.000 2.803 68 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 68 T C 1.969 176.624 174.700 -0.075 0.000 1.052 68 T CA 1.474 63.531 62.100 -0.072 0.000 1.136 68 T CB -0.561 68.242 68.868 -0.109 0.000 0.864 68 T HN 0.405 nan 8.240 nan 0.000 0.467 69 R N 1.228 121.679 120.500 -0.081 0.000 2.096 69 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 69 R C 2.601 178.896 176.300 -0.009 0.000 1.134 69 R CA 2.256 58.329 56.100 -0.045 0.000 0.917 69 R CB -0.922 29.388 30.300 0.016 0.000 0.832 69 R HN 0.403 nan 8.270 nan 0.000 0.430 70 T N 1.612 116.169 114.554 0.004 0.000 2.674 70 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 70 T C 1.787 176.490 174.700 0.005 0.000 1.039 70 T CA 1.349 63.456 62.100 0.011 0.000 1.150 70 T CB -0.382 68.493 68.868 0.011 0.000 0.864 70 T HN 0.117 nan 8.240 nan 0.000 0.427 71 L N 0.971 122.189 121.223 -0.007 0.000 2.034 71 L HA -0.147 4.193 4.340 -0.000 0.000 0.217 71 L C 2.249 179.118 176.870 -0.002 0.000 1.077 71 L CA 1.673 56.506 54.840 -0.011 0.000 0.769 71 L CB -0.575 41.471 42.059 -0.021 0.000 0.890 71 L HN 0.273 nan 8.230 nan 0.000 0.435 72 I N -1.021 119.546 120.570 -0.006 0.000 2.252 72 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 72 I C 2.633 178.760 176.117 0.017 0.000 1.102 72 I CA 1.331 62.632 61.300 0.001 0.000 1.385 72 I CB -1.681 36.312 38.000 -0.012 0.000 1.064 72 I HN 0.316 nan 8.210 nan 0.000 0.414 73 A N 1.631 124.463 122.820 0.020 0.000 1.940 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 73 A C 2.056 179.679 177.584 0.065 0.000 1.176 73 A CA 1.842 53.899 52.037 0.033 0.000 0.631 73 A CB -0.710 18.308 19.000 0.031 0.000 0.814 73 A HN 0.469 nan 8.150 nan 0.000 0.446 74 N N 0.370 119.120 118.700 0.083 0.000 2.244 74 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 74 N C 1.893 177.514 175.510 0.185 0.000 1.016 74 N CA 1.314 54.466 53.050 0.171 0.000 0.866 74 N CB -0.488 38.053 38.487 0.088 0.000 0.980 74 N HN 0.494 nan 8.380 nan 0.000 0.430 75 A N 1.145 124.021 122.820 0.092 0.000 1.877 75 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 75 A C 2.534 180.157 177.584 0.064 0.000 1.186 75 A CA 1.356 53.437 52.037 0.074 0.000 0.620 75 A CB -0.788 18.232 19.000 0.034 0.000 0.822 75 A HN 0.093 nan 8.150 nan 0.000 0.443 76 V N 0.384 120.324 119.914 0.044 0.000 2.295 76 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 76 V C 2.612 178.709 176.094 0.006 0.000 1.049 76 V CA 2.163 64.475 62.300 0.020 0.000 1.024 76 V CB -0.650 31.180 31.823 0.012 0.000 0.648 76 V HN 0.438 nan 8.190 nan 0.000 0.447 77 K N 0.894 121.306 120.400 0.020 0.000 2.147 77 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 77 K C 2.177 178.671 176.600 -0.177 0.000 1.049 77 K CA 1.571 57.822 56.287 -0.061 0.000 0.936 77 K CB -1.071 31.423 32.500 -0.010 0.000 0.722 77 K HN 0.504 nan 8.250 nan 0.000 0.446 78 G N 0.510 109.307 108.800 -0.006 0.000 2.446 78 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 78 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 78 G C 1.392 176.260 174.900 -0.053 0.000 1.168 78 G CA 1.501 46.620 45.100 0.031 0.000 0.771 78 G HN 0.266 nan 8.290 nan 0.000 0.551 79 V N -1.211 118.688 119.914 -0.025 0.000 3.541 79 V HA 0.105 4.225 4.120 -0.000 0.000 0.267 79 V C 2.491 178.553 176.094 -0.053 0.000 1.213 79 V CA 1.389 63.670 62.300 -0.032 0.000 1.149 79 V CB 0.122 31.938 31.823 -0.013 0.000 0.822 79 V HN 0.212 nan 8.190 nan 0.000 0.462 80 S N 0.928 116.581 115.700 -0.077 0.000 2.355 80 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 80 S C 1.745 176.288 174.600 -0.095 0.000 1.031 80 S CA 2.059 60.211 58.200 -0.080 0.000 0.993 80 S CB -0.045 63.102 63.200 -0.089 0.000 0.859 80 S HN 0.830 nan 8.310 nan 0.000 0.453 81 E N -1.617 118.496 120.200 -0.144 0.000 2.701 81 E HA 0.361 4.711 4.350 -0.000 0.000 0.201 81 E C 0.252 176.759 176.600 -0.156 0.000 0.961 81 E CA 0.270 56.589 56.400 -0.135 0.000 1.659 81 E CB 1.353 30.968 29.700 -0.141 0.000 1.970 81 E HN 0.394 nan 8.360 nan 0.000 1.021 82 G N 0.872 109.512 108.800 -0.267 0.000 2.697 82 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 82 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 82 G C -1.029 173.701 174.900 -0.282 0.000 1.179 82 G CA -0.787 44.172 45.100 -0.235 0.000 0.765 82 G HN 0.046 nan 8.290 nan 0.000 0.649 83 Y N 0.806 121.096 120.300 -0.018 0.000 2.392 83 Y HA 0.779 5.329 4.550 -0.000 0.000 0.323 83 Y C 1.243 177.133 175.900 -0.017 0.000 1.291 83 Y CA 0.370 58.459 58.100 -0.019 0.000 1.345 83 Y CB 2.071 40.517 38.460 -0.023 0.000 1.320 83 Y HN 1.359 nan 8.280 nan 0.000 0.518 84 S N 0.055 115.851 115.700 0.159 0.000 2.611 84 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 84 S C -1.847 172.785 174.600 0.052 0.000 1.131 84 S CA -1.315 56.936 58.200 0.085 0.000 0.826 84 S CB 2.162 65.396 63.200 0.058 0.000 1.095 84 S HN 0.458 nan 8.310 nan 0.000 0.461 85 K N 0.804 121.226 120.400 0.036 0.000 2.532 85 K HA 0.426 4.746 4.320 -0.000 0.000 0.265 85 K C -0.668 175.952 176.600 0.034 0.000 0.948 85 K CA -0.515 55.770 56.287 -0.004 0.000 0.842 85 K CB 2.387 34.841 32.500 -0.077 0.000 1.392 85 K HN 0.911 nan 8.250 nan 0.000 0.436 86 E N 2.761 122.978 120.200 0.029 0.000 2.605 86 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 86 E C -0.748 175.936 176.600 0.141 0.000 1.369 86 E CA -0.222 56.224 56.400 0.078 0.000 1.017 86 E CB 0.659 30.405 29.700 0.076 0.000 1.086 86 E HN 0.471 nan 8.360 nan 0.000 0.605 87 L N 0.796 122.110 121.223 0.151 0.000 2.949 87 L HA 0.134 4.474 4.340 -0.000 0.000 0.258 87 L C -1.276 175.679 176.870 0.142 0.000 0.941 87 L CA -0.506 54.445 54.840 0.185 0.000 1.053 87 L CB 1.303 43.458 42.059 0.160 0.000 1.550 87 L HN 0.407 nan 8.230 nan 0.000 0.493 88 L N 4.645 125.968 121.223 0.168 0.000 2.276 88 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 88 L C 0.184 177.151 176.870 0.162 0.000 1.061 88 L CA -0.098 54.828 54.840 0.144 0.000 0.807 88 L CB 1.631 43.770 42.059 0.134 0.000 1.177 88 L HN 0.499 nan 8.230 nan 0.000 0.429 89 I N 4.859 125.499 120.570 0.116 0.000 2.310 89 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 89 I C 0.364 176.537 176.117 0.092 0.000 1.073 89 I CA -0.668 60.700 61.300 0.115 0.000 1.216 89 I CB 0.576 38.642 38.000 0.109 0.000 1.415 89 I HN 0.444 nan 8.210 nan 0.000 0.480 90 K N 3.936 124.393 120.400 0.094 0.000 2.127 90 K HA 0.727 5.047 4.320 -0.000 0.000 0.240 90 K C 0.372 176.885 176.600 -0.145 0.000 1.024 90 K CA -0.396 55.895 56.287 0.008 0.000 0.918 90 K CB 0.944 33.466 32.500 0.037 0.000 1.108 90 K HN 0.746 nan 8.250 nan 0.000 0.485 91 G N 0.106 108.822 108.800 -0.140 0.000 2.719 91 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 91 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 91 G C 0.508 175.505 174.900 0.161 0.000 1.201 91 G CA -0.434 44.556 45.100 -0.183 0.000 0.768 91 G HN 0.298 nan 8.290 nan 0.000 0.629 92 I N 2.289 122.979 120.570 0.199 0.000 2.039 92 I HA -0.037 4.133 4.170 -0.000 0.000 0.233 92 I C 3.100 179.323 176.117 0.177 0.000 1.040 92 I CA 3.164 64.556 61.300 0.152 0.000 1.308 92 I CB -0.980 37.077 38.000 0.094 0.000 1.035 92 I HN 0.911 nan 8.210 nan 0.000 0.392 93 G N -0.854 108.043 108.800 0.162 0.000 2.433 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 93 G C 0.206 175.136 174.900 0.051 0.000 1.186 93 G CA 0.285 45.393 45.100 0.013 0.000 0.779 93 G HN 0.316 nan 8.290 nan 0.000 0.543 94 Y N 1.567 121.868 120.300 0.002 0.000 3.036 94 Y HA 0.078 4.628 4.550 -0.000 0.000 0.354 94 Y C 1.155 177.063 175.900 0.013 0.000 1.267 94 Y CA 0.856 58.964 58.100 0.013 0.000 1.606 94 Y CB -0.228 38.247 38.460 0.024 0.000 1.164 94 Y HN 0.509 nan 8.280 nan 0.000 0.587 95 R N 0.777 121.349 120.500 0.121 0.000 2.979 95 R HA 0.778 5.118 4.340 -0.000 0.000 0.245 95 R C -1.837 174.481 176.300 0.030 0.000 1.104 95 R CA -0.716 55.427 56.100 0.071 0.000 1.056 95 R CB 0.440 30.769 30.300 0.049 0.000 1.265 95 R HN 0.632 nan 8.270 nan 0.000 0.470 96 A N 2.767 125.600 122.820 0.021 0.000 2.264 96 A HA 0.787 5.107 4.320 -0.000 0.000 0.304 96 A C -0.474 177.098 177.584 -0.020 0.000 1.100 96 A CA -0.772 51.258 52.037 -0.013 0.000 0.839 96 A CB 1.085 20.071 19.000 -0.023 0.000 1.121 96 A HN 0.819 nan 8.150 nan 0.000 0.496 97 R N 1.603 122.079 120.500 -0.041 0.000 2.585 97 R HA 0.301 4.641 4.340 -0.000 0.000 0.288 97 R C -2.152 174.122 176.300 -0.044 0.000 1.194 97 R CA -0.658 55.423 56.100 -0.032 0.000 1.006 97 R CB 0.709 30.993 30.300 -0.026 0.000 1.229 97 R HN 0.622 nan 8.270 nan 0.000 0.412 98 L N 5.593 126.799 121.223 -0.027 0.000 2.515 98 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 98 L C -1.061 175.811 176.870 0.003 0.000 1.131 98 L CA 0.288 55.118 54.840 -0.017 0.000 0.905 98 L CB 0.961 43.033 42.059 0.021 0.000 1.246 98 L HN 0.369 nan 8.230 nan 0.000 0.463 99 V N 7.172 127.084 119.914 -0.002 0.000 2.348 99 V HA 0.673 4.793 4.120 -0.000 0.000 0.270 99 V C 1.127 177.241 176.094 0.034 0.000 1.037 99 V CA 0.273 62.580 62.300 0.011 0.000 0.872 99 V CB 0.055 31.878 31.823 0.001 0.000 1.002 99 V HN 1.097 nan 8.190 nan 0.000 0.464 100 G N 6.681 115.504 108.800 0.038 0.000 2.596 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 100 G C 0.718 175.665 174.900 0.079 0.000 1.240 100 G CA 0.783 45.913 45.100 0.049 0.000 0.985 100 G HN 0.899 nan 8.290 nan 0.000 0.555 101 R N 0.574 121.129 120.500 0.091 0.000 2.148 101 R HA 0.569 4.909 4.340 -0.000 0.000 0.223 101 R C 1.652 178.122 176.300 0.284 0.000 1.088 101 R CA 1.833 58.014 56.100 0.135 0.000 0.985 101 R CB -1.219 29.131 30.300 0.084 0.000 0.880 101 R HN 1.471 nan 8.270 nan 0.000 0.451 102 A N 1.209 124.163 122.820 0.224 0.000 2.293 102 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 102 A C -0.714 176.873 177.584 0.006 0.000 1.119 102 A CA -0.766 51.419 52.037 0.247 0.000 0.823 102 A CB 0.630 19.717 19.000 0.145 0.000 1.097 102 A HN 0.277 nan 8.150 nan 0.000 0.491 103 L N 1.686 122.725 121.223 -0.307 0.000 2.264 103 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 103 L C 0.002 176.736 176.870 -0.227 0.000 1.044 103 L CA -0.310 54.287 54.840 -0.405 0.000 0.807 103 L CB 0.780 42.342 42.059 -0.828 0.000 1.192 103 L HN 0.852 nan 8.230 nan 0.000 0.425 104 E N 6.406 126.522 120.200 -0.141 0.000 2.179 104 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 104 E C -1.928 174.608 176.600 -0.107 0.000 0.945 104 E CA -0.714 55.619 56.400 -0.111 0.000 0.792 104 E CB 1.756 31.412 29.700 -0.075 0.000 1.125 104 E HN 0.435 nan 8.360 nan 0.000 0.397 105 L N 1.220 122.379 121.223 -0.108 0.000 2.470 105 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 105 L C 0.058 176.886 176.870 -0.070 0.000 0.964 105 L CA -1.058 53.737 54.840 -0.074 0.000 0.839 105 L CB 0.503 42.529 42.059 -0.056 0.000 1.276 105 L HN 0.473 nan 8.230 nan 0.000 0.403 106 T N -0.435 114.085 114.554 -0.056 0.000 2.849 106 T HA 0.765 5.115 4.350 -0.000 0.000 0.284 106 T C 0.735 175.406 174.700 -0.049 0.000 1.004 106 T CA 0.440 62.502 62.100 -0.065 0.000 1.021 106 T CB 1.766 70.585 68.868 -0.081 0.000 1.013 106 T HN 1.211 nan 8.240 nan 0.000 0.527 107 V N -1.828 118.012 119.914 -0.123 0.000 3.417 107 V HA 0.580 4.700 4.120 -0.000 0.000 0.196 107 V C 1.318 176.871 176.094 -0.901 0.000 1.508 107 V CA 0.198 62.279 62.300 -0.366 0.000 1.178 107 V CB -0.297 31.617 31.823 0.151 0.000 1.135 107 V HN 1.155 nan 8.190 nan 0.000 0.526 108 G N -0.278 108.267 108.800 -0.424 0.000 4.397 108 G HA2 0.207 4.167 3.960 -0.000 0.000 0.149 108 G HA3 0.207 4.167 3.960 -0.000 0.000 0.149 108 G C -0.235 174.466 174.900 -0.331 0.000 0.854 108 G CA -0.080 44.728 45.100 -0.486 0.000 0.842 108 G HN 0.308 nan 8.290 nan 0.000 0.432 109 F N 3.099 122.978 119.950 -0.120 0.000 2.529 109 F HA 0.331 4.858 4.527 -0.000 0.000 0.365 109 F C 2.018 177.782 175.800 -0.059 0.000 1.102 109 F CA 0.366 58.332 58.000 -0.057 0.000 1.271 109 F CB 1.091 40.077 39.000 -0.024 0.000 1.120 109 F HN 0.077 nan 8.300 nan 0.000 0.579 110 S N 0.387 116.171 115.700 0.141 0.000 2.383 110 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 110 S C 0.610 175.276 174.600 0.111 0.000 1.030 110 S CA 1.354 59.605 58.200 0.086 0.000 1.002 110 S CB -0.974 62.270 63.200 0.074 0.000 0.829 110 S HN 0.759 nan 8.310 nan 0.000 0.467 111 H N 5.014 124.126 119.070 0.071 0.000 2.668 111 H HA 0.410 4.966 4.556 -0.000 0.000 0.303 111 H C -2.855 172.488 175.328 0.026 0.000 1.074 111 H CA -2.233 53.833 56.048 0.031 0.000 1.406 111 H CB 0.586 30.352 29.762 0.007 0.000 1.442 111 H HN 0.039 nan 8.280 nan 0.000 0.482 112 P HA -0.002 nan 4.420 nan 0.000 0.276 112 P C -0.416 176.413 177.300 -0.786 0.000 1.264 112 P CA -0.250 62.568 63.100 -0.471 0.000 0.769 112 P CB 0.922 32.488 31.700 -0.224 0.000 0.840 113 V N 5.034 124.604 119.914 -0.574 0.000 2.655 113 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 113 V C 0.802 176.780 176.094 -0.193 0.000 1.044 113 V CA 0.171 62.246 62.300 -0.376 0.000 1.095 113 V CB 1.026 32.677 31.823 -0.287 0.000 0.952 113 V HN 0.293 nan 8.190 nan 0.000 0.485 114 V N 5.608 125.474 119.914 -0.080 0.000 2.459 114 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 114 V C -0.147 175.926 176.094 -0.035 0.000 1.029 114 V CA -0.637 61.632 62.300 -0.051 0.000 0.874 114 V CB 1.845 33.664 31.823 -0.005 0.000 0.985 114 V HN 0.574 nan 8.190 nan 0.000 0.438 115 V N 3.981 123.857 119.914 -0.064 0.000 2.398 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 115 V C 0.409 176.540 176.094 0.061 0.000 1.026 115 V CA -0.616 61.666 62.300 -0.030 0.000 0.868 115 V CB 1.599 33.360 31.823 -0.104 0.000 0.982 115 V HN 1.034 nan 8.190 nan 0.000 0.443 116 E N 7.266 127.534 120.200 0.114 0.000 2.437 116 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 116 E C -2.435 174.372 176.600 0.345 0.000 1.030 116 E CA -1.197 55.301 56.400 0.165 0.000 0.934 116 E CB 1.090 30.850 29.700 0.100 0.000 0.943 116 E HN 0.397 nan 8.360 nan 0.000 0.444 117 P HA 0.284 nan 4.420 nan 0.000 0.270 117 P C -2.420 174.849 177.300 -0.052 0.000 1.551 117 P CA -1.605 61.557 63.100 0.103 0.000 1.049 117 P CB 0.711 32.455 31.700 0.074 0.000 1.397 118 P HA 0.068 nan 4.420 nan 0.000 0.272 118 P C 0.055 177.296 177.300 -0.098 0.000 1.223 118 P CA -0.083 62.982 63.100 -0.059 0.000 0.784 118 P CB 1.203 32.880 31.700 -0.040 0.000 0.923 119 E N 0.263 120.427 120.200 -0.059 0.000 2.392 119 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 119 E C 1.048 177.611 176.600 -0.062 0.000 1.024 119 E CA 0.674 57.040 56.400 -0.057 0.000 0.903 119 E CB -0.175 29.505 29.700 -0.034 0.000 0.963 119 E HN 0.788 nan 8.360 nan 0.000 0.432 120 G N 3.454 112.216 108.800 -0.063 0.000 2.205 120 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 120 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 120 G C -0.016 174.842 174.900 -0.070 0.000 0.980 120 G CA 0.426 45.495 45.100 -0.051 0.000 0.632 120 G HN 0.467 nan 8.290 nan 0.000 0.533 121 I N 0.730 121.226 120.570 -0.124 0.000 2.569 121 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 121 I C -0.282 175.654 176.117 -0.302 0.000 1.028 121 I CA -0.605 60.587 61.300 -0.180 0.000 1.082 121 I CB 2.605 40.480 38.000 -0.207 0.000 1.264 121 I HN -0.018 nan 8.210 nan 0.000 0.429 122 T N 5.510 119.897 114.554 -0.279 0.000 3.066 122 T HA 0.512 4.862 4.350 -0.000 0.000 0.318 122 T C -0.602 173.992 174.700 -0.176 0.000 0.979 122 T CA -0.492 61.424 62.100 -0.307 0.000 1.025 122 T CB 0.220 69.013 68.868 -0.124 0.000 1.002 122 T HN 0.241 nan 8.240 nan 0.000 0.453 123 F N 0.387 120.350 119.950 0.022 0.000 2.380 123 F HA 0.910 5.437 4.527 -0.000 0.000 0.321 123 F C 0.447 176.261 175.800 0.023 0.000 1.103 123 F CA -1.537 56.478 58.000 0.025 0.000 1.067 123 F CB 0.558 39.575 39.000 0.029 0.000 1.265 123 F HN 0.267 nan 8.300 nan 0.000 0.517 124 E N 0.015 120.384 120.200 0.283 0.000 2.372 124 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 124 E C -1.933 174.724 176.600 0.095 0.000 0.946 124 E CA -0.654 55.843 56.400 0.161 0.000 0.769 124 E CB 2.924 32.691 29.700 0.112 0.000 1.230 124 E HN 0.512 nan 8.360 nan 0.000 0.442 125 V N 6.071 126.019 119.914 0.058 0.000 2.240 125 V HA 0.214 4.334 4.120 -0.000 0.000 0.265 125 V C -1.434 174.681 176.094 0.035 0.000 1.073 125 V CA -1.097 61.223 62.300 0.033 0.000 0.857 125 V CB 0.968 32.796 31.823 0.009 0.000 1.114 125 V HN 0.470 nan 8.190 nan 0.000 0.469 126 P HA -0.043 nan 4.420 nan 0.000 0.225 126 P C 0.403 177.719 177.300 0.027 0.000 1.148 126 P CA 1.002 64.121 63.100 0.033 0.000 0.779 126 P CB 1.012 32.732 31.700 0.034 0.000 0.780 127 E N -1.520 118.696 120.200 0.027 0.000 2.389 127 E HA 0.115 4.465 4.350 -0.000 0.000 0.281 127 E C -2.386 174.229 176.600 0.025 0.000 1.072 127 E CA -1.620 54.795 56.400 0.024 0.000 0.845 127 E CB 1.820 31.535 29.700 0.024 0.000 1.239 127 E HN -0.255 nan 8.360 nan 0.000 0.434 128 P HA -0.133 nan 4.420 nan 0.000 0.220 128 P C 0.635 177.957 177.300 0.037 0.000 1.144 128 P CA 1.305 64.420 63.100 0.025 0.000 0.800 128 P CB 0.052 31.766 31.700 0.024 0.000 0.772 129 T N -0.926 113.651 114.554 0.038 0.000 3.223 129 T HA 0.278 4.628 4.350 -0.000 0.000 0.259 129 T C 0.445 175.174 174.700 0.049 0.000 1.015 129 T CA -0.201 61.927 62.100 0.046 0.000 0.908 129 T CB 0.055 68.946 68.868 0.038 0.000 1.054 129 T HN 0.144 nan 8.240 nan 0.000 0.567 130 R N 0.219 120.747 120.500 0.047 0.000 2.604 130 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 130 R C -1.943 174.387 176.300 0.051 0.000 1.052 130 R CA -0.732 55.400 56.100 0.052 0.000 0.902 130 R CB 2.486 32.813 30.300 0.045 0.000 1.233 130 R HN 0.005 nan 8.270 nan 0.000 0.455 131 V N 3.242 123.195 119.914 0.065 0.000 2.653 131 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 131 V C -0.729 175.421 176.094 0.094 0.000 1.097 131 V CA -0.977 61.363 62.300 0.066 0.000 0.908 131 V CB 1.698 33.547 31.823 0.042 0.000 1.024 131 V HN 0.577 nan 8.190 nan 0.000 0.435 132 R N 2.631 123.192 120.500 0.101 0.000 2.596 132 R HA 0.810 5.150 4.340 -0.000 0.000 0.267 132 R C -0.834 175.557 176.300 0.152 0.000 1.026 132 R CA -0.814 55.349 56.100 0.105 0.000 1.087 132 R CB 1.972 32.320 30.300 0.080 0.000 1.132 132 R HN 0.412 nan 8.270 nan 0.000 0.531 133 V N 1.210 121.202 119.914 0.130 0.000 2.516 133 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 133 V C -0.422 175.718 176.094 0.076 0.000 0.992 133 V CA -0.610 61.776 62.300 0.143 0.000 0.857 133 V CB 1.513 33.435 31.823 0.165 0.000 1.047 133 V HN 0.656 nan 8.190 nan 0.000 0.455 134 S N 2.642 118.371 115.700 0.048 0.000 2.537 134 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 134 S C 0.495 175.100 174.600 0.007 0.000 1.272 134 S CA -0.009 58.208 58.200 0.030 0.000 1.050 134 S CB 1.585 64.795 63.200 0.017 0.000 0.961 134 S HN 1.088 nan 8.310 nan 0.000 0.496 135 G N 0.605 109.430 108.800 0.041 0.000 2.673 135 G HA2 0.464 4.424 3.960 -0.000 0.000 0.292 135 G HA3 0.464 4.424 3.960 -0.000 0.000 0.292 135 G C -0.062 174.899 174.900 0.101 0.000 1.450 135 G CA -0.875 44.249 45.100 0.041 0.000 0.837 135 G HN 0.541 nan 8.290 nan 0.000 0.505 136 I N -1.693 118.923 120.570 0.077 0.000 3.226 136 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 136 I C 0.371 176.600 176.117 0.188 0.000 1.243 136 I CA -0.488 60.876 61.300 0.107 0.000 1.459 136 I CB -0.036 37.991 38.000 0.045 0.000 1.093 136 I HN 0.250 nan 8.210 nan 0.000 0.453 137 D N 1.366 121.837 120.400 0.118 0.000 2.349 137 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 137 D C 1.033 177.284 176.300 -0.080 0.000 1.071 137 D CA -0.349 53.677 54.000 0.043 0.000 0.832 137 D CB 1.667 42.467 40.800 -0.001 0.000 1.086 137 D HN 0.052 nan 8.370 nan 0.000 0.504 138 K N 2.622 122.822 120.400 -0.333 0.000 2.152 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 138 K C 1.510 177.933 176.600 -0.294 0.000 1.048 138 K CA 1.369 57.264 56.287 -0.652 0.000 0.933 138 K CB 0.273 32.225 32.500 -0.913 0.000 0.721 138 K HN 0.311 nan 8.250 nan 0.000 0.447 139 Q N 1.267 120.961 119.800 -0.176 0.000 1.990 139 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 139 Q C 1.517 177.475 176.000 -0.069 0.000 0.980 139 Q CA 1.960 57.702 55.803 -0.103 0.000 0.832 139 Q CB -0.005 28.691 28.738 -0.069 0.000 0.897 139 Q HN 0.185 nan 8.270 nan 0.000 0.427 140 K N -0.455 119.913 120.400 -0.053 0.000 2.063 140 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 140 K C 2.100 178.686 176.600 -0.024 0.000 1.048 140 K CA 1.548 57.816 56.287 -0.030 0.000 0.928 140 K CB -0.372 32.113 32.500 -0.025 0.000 0.713 140 K HN 0.076 nan 8.250 nan 0.000 0.442 141 V N 1.078 120.969 119.914 -0.037 0.000 2.231 141 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 141 V C 2.434 178.517 176.094 -0.019 0.000 1.054 141 V CA 2.311 64.599 62.300 -0.020 0.000 1.015 141 V CB -1.214 30.588 31.823 -0.034 0.000 0.638 141 V HN 0.561 nan 8.190 nan 0.000 0.444 142 G N -1.066 107.701 108.800 -0.055 0.000 2.529 142 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.219 142 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.219 142 G C 1.491 176.400 174.900 0.014 0.000 1.177 142 G CA 0.992 46.069 45.100 -0.039 0.000 0.773 142 G HN 0.479 nan 8.290 nan 0.000 0.573 143 Q N 0.046 119.853 119.800 0.013 0.000 1.967 143 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 143 Q C 3.073 179.111 176.000 0.063 0.000 0.985 143 Q CA 1.469 57.293 55.803 0.034 0.000 0.839 143 Q CB -1.073 27.677 28.738 0.020 0.000 0.906 143 Q HN 0.364 nan 8.270 nan 0.000 0.423 144 V N 1.714 121.667 119.914 0.066 0.000 2.370 144 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 144 V C 2.450 178.626 176.094 0.137 0.000 1.068 144 V CA 1.833 64.197 62.300 0.107 0.000 1.061 144 V CB -1.321 30.573 31.823 0.118 0.000 0.656 144 V HN 0.367 nan 8.190 nan 0.000 0.455 145 A N 0.346 123.245 122.820 0.132 0.000 1.849 145 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 145 A C 2.483 180.216 177.584 0.248 0.000 1.202 145 A CA 2.672 54.823 52.037 0.191 0.000 0.629 145 A CB -1.150 17.924 19.000 0.123 0.000 0.834 145 A HN 0.632 nan 8.150 nan 0.000 0.447 146 A N -0.257 122.701 122.820 0.229 0.000 1.940 146 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 146 A C 1.909 179.536 177.584 0.072 0.000 1.176 146 A CA 1.748 53.883 52.037 0.163 0.000 0.631 146 A CB -1.034 18.044 19.000 0.130 0.000 0.814 146 A HN 0.746 nan 8.150 nan 0.000 0.446 147 N N -0.143 118.602 118.700 0.075 0.000 2.037 147 N HA -0.196 4.544 4.740 -0.000 0.000 0.196 147 N C 1.590 177.119 175.510 0.032 0.000 1.034 147 N CA 1.656 54.735 53.050 0.048 0.000 0.861 147 N CB -0.309 38.216 38.487 0.063 0.000 1.039 147 N HN 0.387 nan 8.380 nan 0.000 0.427 148 I N 1.345 121.945 120.570 0.051 0.000 2.179 148 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 148 I C 2.546 178.661 176.117 -0.003 0.000 1.088 148 I CA 1.153 62.467 61.300 0.024 0.000 1.357 148 I CB -1.341 36.686 38.000 0.044 0.000 1.051 148 I HN 0.234 nan 8.210 nan 0.000 0.409 149 R N 1.852 122.340 120.500 -0.021 0.000 2.103 149 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 149 R C 2.314 178.555 176.300 -0.098 0.000 1.142 149 R CA 2.015 58.040 56.100 -0.125 0.000 0.960 149 R CB -0.362 29.759 30.300 -0.299 0.000 0.858 149 R HN 0.281 nan 8.270 nan 0.000 0.439 150 A N 1.784 124.571 122.820 -0.055 0.000 1.908 150 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 150 A C 2.126 179.707 177.584 -0.006 0.000 1.181 150 A CA 1.588 53.605 52.037 -0.034 0.000 0.627 150 A CB -0.514 18.477 19.000 -0.015 0.000 0.818 150 A HN 0.386 nan 8.150 nan 0.000 0.445 151 I N -1.375 119.191 120.570 -0.007 0.000 2.367 151 I HA -0.166 4.003 4.170 -0.000 0.000 0.256 151 I C 1.217 177.407 176.117 0.122 0.000 1.132 151 I CA 1.591 62.890 61.300 -0.002 0.000 1.397 151 I CB -1.073 36.909 38.000 -0.031 0.000 1.074 151 I HN 0.425 nan 8.210 nan 0.000 0.435 152 R N 0.975 121.532 120.500 0.095 0.000 3.130 152 R HA 0.195 4.535 4.340 -0.000 0.000 0.261 152 R C -0.438 175.842 176.300 -0.035 0.000 1.683 152 R CA -0.337 55.838 56.100 0.125 0.000 1.095 152 R CB 0.680 31.123 30.300 0.239 0.000 1.421 152 R HN -0.121 nan 8.270 nan 0.000 0.454 153 K N 3.109 123.470 120.400 -0.066 0.000 2.402 153 K HA 0.100 4.420 4.320 -0.000 0.000 0.265 153 K C -2.167 174.283 176.600 -0.251 0.000 0.978 153 K CA -1.189 54.997 56.287 -0.168 0.000 0.913 153 K CB 0.041 32.470 32.500 -0.118 0.000 0.954 153 K HN 0.385 nan 8.250 nan 0.000 0.511 154 P HA 0.001 nan 4.420 nan 0.000 0.271 154 P C -0.432 176.757 177.300 -0.185 0.000 1.216 154 P CA -0.001 62.812 63.100 -0.477 0.000 0.771 154 P CB 0.663 32.018 31.700 -0.575 0.000 0.864 155 S N 2.917 118.568 115.700 -0.081 0.000 2.466 155 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 155 S C 1.505 176.094 174.600 -0.019 0.000 1.221 155 S CA -0.089 58.112 58.200 0.002 0.000 1.091 155 S CB -0.493 62.775 63.200 0.114 0.000 0.956 155 S HN 0.459 nan 8.310 nan 0.000 0.501 156 A N 5.219 127.958 122.820 -0.134 0.000 2.125 156 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 156 A C 1.014 178.409 177.584 -0.315 0.000 1.156 156 A CA 1.134 53.011 52.037 -0.267 0.000 0.671 156 A CB -0.444 18.291 19.000 -0.442 0.000 0.794 156 A HN 0.929 nan 8.150 nan 0.000 0.459 157 Y N -1.829 118.403 120.300 -0.114 0.000 2.481 157 Y HA 0.266 4.816 4.550 -0.000 0.000 0.247 157 Y C 1.329 176.893 175.900 -0.559 0.000 1.151 157 Y CA -0.620 57.298 58.100 -0.303 0.000 1.238 157 Y CB 0.158 38.408 38.460 -0.349 0.000 1.179 157 Y HN 0.401 nan 8.280 nan 0.000 0.524 158 H N -1.008 118.140 119.070 0.130 0.000 4.325 158 H HA 0.319 4.875 4.556 -0.000 0.000 0.440 158 H C -0.675 174.690 175.328 0.063 0.000 1.251 158 H CA -0.510 55.586 56.048 0.079 0.000 0.795 158 H CB 0.866 30.662 29.762 0.057 0.000 1.013 158 H HN -0.100 nan 8.280 nan 0.000 0.798 159 E N 1.045 121.379 120.200 0.223 0.000 2.874 159 E HA 0.308 4.658 4.350 -0.000 0.000 0.320 159 E C -1.463 175.196 176.600 0.098 0.000 1.141 159 E CA -0.221 56.267 56.400 0.148 0.000 0.774 159 E CB 0.632 30.338 29.700 0.011 0.000 1.542 159 E HN 0.305 nan 8.360 nan 0.000 0.380 160 K N 1.188 121.656 120.400 0.113 0.000 2.495 160 K HA 0.770 5.090 4.320 -0.000 0.000 0.268 160 K C -0.182 176.264 176.600 -0.257 0.000 1.008 160 K CA -0.574 55.577 56.287 -0.226 0.000 0.882 160 K CB 1.901 34.151 32.500 -0.417 0.000 1.443 160 K HN 0.544 nan 8.250 nan 0.000 0.447 161 G N 0.867 109.331 108.800 -0.561 0.000 2.804 161 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 161 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 161 G C -0.130 174.658 174.900 -0.186 0.000 1.386 161 G CA -0.653 44.294 45.100 -0.255 0.000 0.875 161 G HN 0.402 nan 8.290 nan 0.000 0.557 162 I N -0.256 120.217 120.570 -0.162 0.000 2.948 162 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 162 I C 0.596 176.481 176.117 -0.387 0.000 1.226 162 I CA 0.587 61.803 61.300 -0.140 0.000 1.413 162 I CB -0.468 37.465 38.000 -0.111 0.000 1.352 162 I HN 0.514 nan 8.210 nan 0.000 0.597 163 Y N 2.449 122.705 120.300 -0.073 0.000 2.609 163 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 163 Y C -0.083 175.831 175.900 0.022 0.000 1.129 163 Y CA -0.605 57.447 58.100 -0.080 0.000 1.040 163 Y CB 1.474 39.916 38.460 -0.030 0.000 1.310 163 Y HN 0.279 nan 8.280 nan 0.000 0.460 164 Y N 0.483 120.893 120.300 0.183 0.000 3.255 164 Y HA 0.546 5.096 4.550 -0.000 0.000 0.254 164 Y C 1.287 177.243 175.900 0.093 0.000 0.887 164 Y CA 0.145 58.309 58.100 0.107 0.000 1.161 164 Y CB -0.457 38.047 38.460 0.073 0.000 1.152 164 Y HN 0.559 nan 8.280 nan 0.000 0.513 165 A N -0.525 122.463 122.820 0.279 0.000 2.609 165 A HA 0.501 4.821 4.320 -0.000 0.000 0.286 165 A C 0.567 178.225 177.584 0.124 0.000 1.138 165 A CA 0.398 52.519 52.037 0.141 0.000 0.960 165 A CB -0.785 18.263 19.000 0.079 0.000 1.208 165 A HN 0.466 nan 8.150 nan 0.000 0.541 166 G N 0.108 109.016 108.800 0.180 0.000 2.412 166 G HA2 0.506 4.466 3.960 -0.000 0.000 0.318 166 G HA3 0.506 4.466 3.960 -0.000 0.000 0.318 166 G C -0.181 174.783 174.900 0.106 0.000 1.146 166 G CA -0.589 44.593 45.100 0.137 0.000 0.882 166 G HN 0.521 nan 8.290 nan 0.000 0.501 167 E N 1.379 121.618 120.200 0.065 0.000 2.485 167 E HA 0.084 4.434 4.350 -0.000 0.000 0.266 167 E C -1.828 174.799 176.600 0.046 0.000 1.137 167 E CA -0.748 55.670 56.400 0.031 0.000 1.010 167 E CB -0.108 29.607 29.700 0.024 0.000 0.986 167 E HN 0.319 nan 8.360 nan 0.000 0.460 168 P HA -0.089 nan 4.420 nan 0.000 0.274 168 P C 0.322 177.670 177.300 0.079 0.000 1.260 168 P CA -0.257 62.847 63.100 0.007 0.000 0.793 168 P CB 0.839 32.487 31.700 -0.086 0.000 1.048 169 V N 0.413 120.399 119.914 0.121 0.000 2.492 169 V HA 0.055 4.175 4.120 -0.000 0.000 0.241 169 V C 0.707 176.809 176.094 0.013 0.000 1.041 169 V CA 1.120 63.450 62.300 0.051 0.000 1.057 169 V CB -0.766 31.072 31.823 0.025 0.000 0.711 169 V HN 0.747 nan 8.190 nan 0.000 0.468 170 R N 0.000 120.513 120.500 0.022 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.109 56.100 0.014 0.000 0.921 170 R CB 0.000 30.306 30.300 0.010 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535