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 2v49_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 IYYAGEPVRL 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 0.000 177.290 177.300 -0.017 0.000 1.155 12 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 12 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 13 K N 0.401 120.792 120.400 -0.014 0.000 6.689 13 K HA -0.083 4.237 4.320 -0.000 0.000 0.401 13 K C 1.150 177.742 176.600 -0.013 0.000 1.689 13 K CA 1.049 57.327 56.287 -0.014 0.000 0.976 13 K CB -1.731 30.759 32.500 -0.016 0.000 1.192 13 K HN 0.622 nan 8.250 nan 0.000 0.408 14 G N 2.088 110.880 108.800 -0.013 0.000 2.736 14 G HA2 0.086 4.046 3.960 -0.000 0.000 0.206 14 G HA3 0.086 4.046 3.960 -0.000 0.000 0.206 14 G C 1.023 175.915 174.900 -0.013 0.000 1.158 14 G CA 1.037 46.130 45.100 -0.012 0.000 0.801 14 G HN 0.485 nan 8.290 nan 0.000 0.528 15 V N -2.926 116.979 119.914 -0.014 0.000 3.923 15 V HA 0.764 4.884 4.120 -0.000 0.000 0.264 15 V C 0.442 176.529 176.094 -0.012 0.000 0.897 15 V CA -0.318 61.973 62.300 -0.015 0.000 0.882 15 V CB 0.886 32.698 31.823 -0.018 0.000 1.206 15 V HN 0.100 nan 8.190 nan 0.000 0.396 16 S N -0.947 114.746 115.700 -0.012 0.000 2.243 16 S HA 0.264 4.734 4.470 -0.000 0.000 0.296 16 S C -0.999 173.594 174.600 -0.011 0.000 0.803 16 S CA -0.499 57.695 58.200 -0.010 0.000 0.898 16 S CB 0.826 64.020 63.200 -0.009 0.000 1.230 16 S HN 0.876 nan 8.310 nan 0.000 0.420 17 V N 3.559 123.467 119.914 -0.011 0.000 2.334 17 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 17 V C 0.195 176.283 176.094 -0.010 0.000 1.040 17 V CA -0.302 61.991 62.300 -0.012 0.000 0.866 17 V CB 1.053 32.868 31.823 -0.013 0.000 1.019 17 V HN 0.698 nan 8.190 nan 0.000 0.468 18 E N 3.663 123.857 120.200 -0.009 0.000 3.012 18 E HA 0.235 4.585 4.350 -0.000 0.000 0.228 18 E C 0.000 176.596 176.600 -0.008 0.000 1.184 18 E CA -0.358 56.037 56.400 -0.007 0.000 1.407 18 E CB 1.341 31.037 29.700 -0.006 0.000 1.438 18 E HN 0.475 nan 8.360 nan 0.000 0.435 19 V N 1.120 121.029 119.914 -0.008 0.000 3.098 19 V HA 0.060 4.180 4.120 -0.000 0.000 0.298 19 V C 0.836 176.926 176.094 -0.007 0.000 1.200 19 V CA 0.889 63.183 62.300 -0.009 0.000 1.321 19 V CB 0.648 32.465 31.823 -0.009 0.000 0.947 19 V HN 0.552 nan 8.190 nan 0.000 0.513 20 A N 4.888 127.704 122.820 -0.007 0.000 2.548 20 A HA 0.805 5.125 4.320 -0.000 0.000 0.282 20 A C -2.406 175.175 177.584 -0.005 0.000 1.288 20 A CA -1.048 50.986 52.037 -0.005 0.000 0.748 20 A CB 0.557 19.554 19.000 -0.005 0.000 1.339 20 A HN 0.622 nan 8.150 nan 0.000 0.475 21 P HA 0.221 nan 4.420 nan 0.000 0.263 21 P C 0.523 177.820 177.300 -0.004 0.000 1.386 21 P CA 1.539 64.638 63.100 -0.003 0.000 0.797 21 P CB 0.194 31.893 31.700 -0.001 0.000 1.381 22 G N -1.793 107.003 108.800 -0.007 0.000 3.990 22 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.213 22 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.213 22 G C 0.243 175.135 174.900 -0.012 0.000 0.849 22 G CA -0.516 44.579 45.100 -0.010 0.000 0.857 22 G HN 0.214 nan 8.290 nan 0.000 0.484 23 R N -0.431 120.063 120.500 -0.011 0.000 2.902 23 R HA 0.829 5.169 4.340 -0.000 0.000 0.258 23 R C -1.248 175.044 176.300 -0.013 0.000 1.071 23 R CA -0.857 55.235 56.100 -0.013 0.000 1.024 23 R CB 2.495 32.789 30.300 -0.010 0.000 1.184 23 R HN 0.030 nan 8.270 nan 0.000 0.492 24 V N 1.276 121.181 119.914 -0.014 0.000 2.623 24 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 24 V C -0.756 175.330 176.094 -0.013 0.000 1.054 24 V CA -1.122 61.170 62.300 -0.014 0.000 0.882 24 V CB 1.857 33.669 31.823 -0.018 0.000 1.002 24 V HN 0.618 nan 8.190 nan 0.000 0.424 25 K N 2.881 123.274 120.400 -0.011 0.000 2.234 25 K HA 0.638 4.958 4.320 -0.000 0.000 0.282 25 K C -0.817 175.777 176.600 -0.011 0.000 1.039 25 K CA -0.500 55.781 56.287 -0.010 0.000 0.928 25 K CB 1.827 34.322 32.500 -0.008 0.000 1.039 25 K HN 0.454 nan 8.250 nan 0.000 0.470 26 V N 4.310 124.217 119.914 -0.011 0.000 2.266 26 V HA 0.128 4.248 4.120 -0.000 0.000 0.266 26 V C -0.518 175.570 176.094 -0.011 0.000 1.036 26 V CA -0.891 61.401 62.300 -0.013 0.000 0.828 26 V CB 0.158 31.971 31.823 -0.015 0.000 1.081 26 V HN 0.663 nan 8.190 nan 0.000 0.449 27 K N 2.816 123.210 120.400 -0.009 0.000 2.312 27 K HA 0.676 4.996 4.320 -0.000 0.000 0.287 27 K C 0.577 177.172 176.600 -0.009 0.000 1.062 27 K CA 0.036 56.319 56.287 -0.007 0.000 0.934 27 K CB 1.635 34.132 32.500 -0.006 0.000 1.027 27 K HN 0.737 nan 8.250 nan 0.000 0.478 28 G N 2.718 111.514 108.800 -0.007 0.000 2.706 28 G HA2 0.252 4.212 3.960 -0.000 0.000 0.307 28 G HA3 0.252 4.212 3.960 -0.000 0.000 0.307 28 G C -2.328 172.569 174.900 -0.005 0.000 1.307 28 G CA -0.956 44.138 45.100 -0.009 0.000 0.790 28 G HN 0.253 nan 8.290 nan 0.000 0.503 29 P HA -0.165 nan 4.420 nan 0.000 0.209 29 P C 1.755 179.060 177.300 0.009 0.000 1.167 29 P CA 1.658 64.758 63.100 0.001 0.000 0.941 29 P CB 0.195 31.892 31.700 -0.004 0.000 0.787 30 K N -0.869 119.539 120.400 0.014 0.000 1.969 30 K HA 0.045 4.365 4.320 -0.000 0.000 0.216 30 K C 1.542 178.152 176.600 0.016 0.000 1.048 30 K CA 1.996 58.299 56.287 0.026 0.000 0.948 30 K CB -1.177 31.346 32.500 0.039 0.000 0.726 30 K HN 0.405 nan 8.250 nan 0.000 0.442 31 G N -0.464 108.342 108.800 0.009 0.000 2.500 31 G HA2 0.244 4.204 3.960 -0.000 0.000 0.299 31 G HA3 0.244 4.204 3.960 -0.000 0.000 0.299 31 G C -1.673 173.227 174.900 -0.000 0.000 1.242 31 G CA -0.571 44.532 45.100 0.005 0.000 0.859 31 G HN 0.097 nan 8.290 nan 0.000 0.481 32 E N -0.884 119.315 120.200 -0.002 0.000 2.263 32 E HA 0.760 5.110 4.350 -0.000 0.000 0.264 32 E C -1.190 175.407 176.600 -0.006 0.000 0.923 32 E CA -0.686 55.711 56.400 -0.005 0.000 0.802 32 E CB 1.916 31.614 29.700 -0.005 0.000 1.228 32 E HN 0.394 nan 8.360 nan 0.000 0.417 33 L N 1.654 122.872 121.223 -0.008 0.000 2.415 33 L HA 0.450 4.790 4.340 -0.000 0.000 0.256 33 L C -0.566 176.297 176.870 -0.011 0.000 1.010 33 L CA -1.023 53.812 54.840 -0.009 0.000 0.826 33 L CB 2.143 44.196 42.059 -0.011 0.000 1.405 33 L HN 0.474 nan 8.230 nan 0.000 0.410 34 E N 1.081 121.274 120.200 -0.011 0.000 2.222 34 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 34 E C -1.173 175.418 176.600 -0.014 0.000 0.982 34 E CA -0.536 55.857 56.400 -0.012 0.000 0.842 34 E CB 2.862 32.556 29.700 -0.010 0.000 1.144 34 E HN 0.212 nan 8.360 nan 0.000 0.397 35 V N 3.989 123.893 119.914 -0.016 0.000 2.629 35 V HA 0.140 4.260 4.120 -0.000 0.000 0.263 35 V C -2.399 173.683 176.094 -0.019 0.000 0.959 35 V CA -1.331 60.957 62.300 -0.019 0.000 0.869 35 V CB 1.650 33.459 31.823 -0.023 0.000 1.060 35 V HN 0.479 nan 8.190 nan 0.000 0.474 36 P HA 0.146 nan 4.420 nan 0.000 0.264 36 P C -0.419 176.868 177.300 -0.020 0.000 1.236 36 P CA 0.518 63.608 63.100 -0.016 0.000 0.811 36 P CB 1.264 32.956 31.700 -0.013 0.000 0.840 37 V N 2.686 122.587 119.914 -0.022 0.000 2.881 37 V HA 0.324 4.444 4.120 -0.000 0.000 0.316 37 V C 0.854 176.933 176.094 -0.025 0.000 1.070 37 V CA -0.797 61.486 62.300 -0.028 0.000 0.976 37 V CB 1.841 33.645 31.823 -0.032 0.000 1.038 37 V HN 0.512 nan 8.190 nan 0.000 0.446 38 S N 2.704 118.385 115.700 -0.032 0.000 2.549 38 S HA 0.207 4.677 4.470 -0.000 0.000 0.279 38 S C -1.493 173.092 174.600 -0.025 0.000 1.321 38 S CA -0.896 57.286 58.200 -0.030 0.000 1.054 38 S CB 0.871 64.045 63.200 -0.045 0.000 0.899 38 S HN 0.629 nan 8.310 nan 0.000 0.497 39 P HA -0.131 nan 4.420 nan 0.000 0.222 39 P C -0.005 177.295 177.300 -0.000 0.000 1.139 39 P CA 1.063 64.160 63.100 -0.005 0.000 0.790 39 P CB 0.001 31.701 31.700 0.001 0.000 0.757 40 E N -1.457 118.736 120.200 -0.011 0.000 2.391 40 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 40 E C 1.211 177.810 176.600 -0.001 0.000 1.187 40 E CA -0.022 56.375 56.400 -0.004 0.000 0.941 40 E CB 0.183 29.840 29.700 -0.071 0.000 1.010 40 E HN -0.106 nan 8.360 nan 0.000 0.458 41 M N -0.834 118.784 119.600 0.031 0.000 3.432 41 M HA -0.320 4.160 4.480 -0.000 0.000 0.139 41 M C -0.136 176.180 176.300 0.026 0.000 0.691 41 M CA 2.144 57.467 55.300 0.037 0.000 0.639 41 M CB -1.510 31.097 32.600 0.010 0.000 1.882 41 M HN 0.731 nan 8.290 nan 0.000 0.254 42 R N 0.169 120.675 120.500 0.010 0.000 2.730 42 R HA 0.064 4.404 4.340 -0.000 0.000 0.290 42 R C -0.884 175.421 176.300 0.007 0.000 0.964 42 R CA 0.659 56.763 56.100 0.007 0.000 0.782 42 R CB -1.783 28.524 30.300 0.012 0.000 2.060 42 R HN 0.874 nan 8.270 nan 0.000 0.503 43 V N -0.115 119.798 119.914 -0.001 0.000 2.327 43 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 43 V C 0.876 176.966 176.094 -0.007 0.000 1.019 43 V CA -0.884 61.415 62.300 -0.002 0.000 0.814 43 V CB 1.487 33.307 31.823 -0.005 0.000 1.040 43 V HN 0.226 nan 8.190 nan 0.000 0.440 44 V N 4.525 124.437 119.914 -0.004 0.000 4.510 44 V HA 0.173 4.293 4.120 -0.000 0.000 0.153 44 V C 1.182 177.272 176.094 -0.006 0.000 1.194 44 V CA 0.261 62.557 62.300 -0.005 0.000 1.217 44 V CB 0.407 32.228 31.823 -0.003 0.000 1.157 44 V HN 0.609 nan 8.190 nan 0.000 0.363 45 V N 2.149 122.060 119.914 -0.005 0.000 2.584 45 V HA 0.184 4.304 4.120 -0.000 0.000 0.319 45 V C 0.124 176.216 176.094 -0.003 0.000 1.363 45 V CA -0.380 61.917 62.300 -0.005 0.000 1.518 45 V CB -0.680 31.140 31.823 -0.005 0.000 1.514 45 V HN 0.791 nan 8.190 nan 0.000 0.553 46 E N 2.046 122.245 120.200 -0.002 0.000 2.104 46 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 46 E C -0.007 176.593 176.600 -0.001 0.000 1.127 46 E CA 0.056 56.456 56.400 0.000 0.000 0.897 46 E CB 0.640 30.342 29.700 0.003 0.000 1.043 46 E HN 0.692 nan 8.360 nan 0.000 0.410 47 E N 0.910 121.109 120.200 -0.001 0.000 8.758 47 E HA -0.130 4.220 4.350 -0.000 0.000 0.496 47 E C 0.200 176.798 176.600 -0.003 0.000 1.445 47 E CA 0.481 56.880 56.400 -0.001 0.000 2.594 47 E CB -1.084 28.616 29.700 -0.001 0.000 1.072 47 E HN 0.714 nan 8.360 nan 0.000 0.319 48 G N 0.111 108.909 108.800 -0.003 0.000 3.424 48 G HA2 0.417 4.377 3.960 -0.000 0.000 0.263 48 G HA3 0.417 4.377 3.960 -0.000 0.000 0.263 48 G C -0.037 174.860 174.900 -0.006 0.000 1.310 48 G CA 0.691 45.788 45.100 -0.005 0.000 1.089 48 G HN 0.613 nan 8.290 nan 0.000 0.534 49 V N -4.014 115.896 119.914 -0.006 0.000 3.216 49 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 49 V C -0.607 175.482 176.094 -0.008 0.000 1.286 49 V CA -1.249 61.047 62.300 -0.008 0.000 1.048 49 V CB 1.782 33.601 31.823 -0.006 0.000 1.081 49 V HN -0.089 nan 8.190 nan 0.000 0.442 50 V N 1.704 121.611 119.914 -0.011 0.000 2.539 50 V HA 0.705 4.825 4.120 -0.000 0.000 0.292 50 V C 0.242 176.328 176.094 -0.013 0.000 1.045 50 V CA -0.493 61.799 62.300 -0.013 0.000 0.945 50 V CB 1.286 33.098 31.823 -0.019 0.000 0.993 50 V HN 0.988 nan 8.190 nan 0.000 0.464 51 R N 2.078 122.572 120.500 -0.011 0.000 2.912 51 R HA 0.919 5.259 4.340 -0.000 0.000 0.262 51 R C -1.854 174.439 176.300 -0.013 0.000 1.057 51 R CA -0.844 55.252 56.100 -0.006 0.000 0.981 51 R CB 2.566 32.869 30.300 0.006 0.000 1.201 51 R HN 0.493 nan 8.270 nan 0.000 0.484 52 V N 1.279 121.189 119.914 -0.006 0.000 2.697 52 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 52 V C -0.762 175.368 176.094 0.060 0.000 1.115 52 V CA -0.755 61.535 62.300 -0.017 0.000 0.912 52 V CB 1.884 33.640 31.823 -0.112 0.000 1.024 52 V HN 0.659 nan 8.190 nan 0.000 0.431 53 E N 3.207 123.465 120.200 0.097 0.000 2.393 53 E HA 0.712 5.062 4.350 -0.000 0.000 0.265 53 E C -0.970 175.754 176.600 0.205 0.000 0.941 53 E CA -0.868 55.630 56.400 0.163 0.000 0.801 53 E CB 3.081 32.836 29.700 0.091 0.000 1.313 53 E HN 0.802 nan 8.360 nan 0.000 0.435 54 R N -0.152 120.463 120.500 0.192 0.000 2.795 54 R HA 0.563 4.903 4.340 -0.000 0.000 0.275 54 R C -2.233 174.162 176.300 0.159 0.000 0.981 54 R CA -1.510 54.722 56.100 0.220 0.000 0.917 54 R CB 1.523 31.982 30.300 0.264 0.000 1.202 54 R HN 0.128 nan 8.270 nan 0.000 0.469 55 P HA 0.035 nan 4.420 nan 0.000 0.257 55 P C -0.908 176.327 177.300 -0.108 0.000 1.325 55 P CA 0.096 63.234 63.100 0.063 0.000 0.850 55 P CB 0.390 32.158 31.700 0.113 0.000 1.324 56 S N -1.846 113.729 115.700 -0.209 0.000 2.608 56 S HA 0.159 4.629 4.470 -0.000 0.000 0.285 56 S C -0.369 174.092 174.600 -0.231 0.000 1.108 56 S CA -0.746 57.269 58.200 -0.309 0.000 0.858 56 S CB 0.495 63.389 63.200 -0.510 0.000 1.077 56 S HN -0.239 nan 8.310 nan 0.000 0.450 57 D N 1.357 121.670 120.400 -0.144 0.000 2.338 57 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 57 D C -0.004 176.256 176.300 -0.068 0.000 1.095 57 D CA 0.344 54.291 54.000 -0.088 0.000 0.888 57 D CB 0.148 40.908 40.800 -0.066 0.000 0.899 57 D HN 0.598 nan 8.370 nan 0.000 0.525 58 E N 0.724 120.860 120.200 -0.107 0.000 2.465 58 E HA -0.048 4.302 4.350 -0.000 0.000 0.260 58 E C 1.083 177.709 176.600 0.042 0.000 0.980 58 E CA -0.017 56.358 56.400 -0.042 0.000 0.927 58 E CB 0.985 30.639 29.700 -0.076 0.000 0.934 58 E HN 0.039 nan 8.360 nan 0.000 0.459 59 R N 2.867 123.384 120.500 0.029 0.000 2.357 59 R HA -0.102 4.238 4.340 -0.000 0.000 0.202 59 R C 0.820 177.154 176.300 0.057 0.000 1.047 59 R CA 0.844 56.966 56.100 0.036 0.000 1.034 59 R CB 0.169 30.481 30.300 0.019 0.000 0.875 59 R HN 0.393 nan 8.270 nan 0.000 0.473 60 R N -2.266 118.288 120.500 0.091 0.000 2.437 60 R HA 0.109 4.449 4.340 -0.000 0.000 0.257 60 R C 0.527 176.905 176.300 0.130 0.000 0.927 60 R CA -0.022 56.135 56.100 0.095 0.000 1.078 60 R CB 0.424 30.778 30.300 0.091 0.000 1.161 60 R HN 0.218 nan 8.270 nan 0.000 0.529 61 H N 0.335 119.412 119.070 0.011 0.000 2.373 61 H HA 0.236 4.792 4.556 -0.000 0.000 0.290 61 H C 1.243 176.593 175.328 0.036 0.000 0.989 61 H CA 0.667 56.728 56.048 0.022 0.000 1.250 61 H CB 0.546 30.306 29.762 -0.002 0.000 1.477 61 H HN -0.158 nan 8.280 nan 0.000 0.551 62 K N 0.211 120.679 120.400 0.113 0.000 2.442 62 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 62 K C 1.402 178.066 176.600 0.106 0.000 1.045 62 K CA 1.419 57.726 56.287 0.033 0.000 0.937 62 K CB 0.153 32.653 32.500 0.000 0.000 0.757 62 K HN 0.162 nan 8.250 nan 0.000 0.474 63 S N 0.528 116.279 115.700 0.086 0.000 2.444 63 S HA 0.101 4.571 4.470 -0.000 0.000 0.223 63 S C 1.748 176.376 174.600 0.047 0.000 1.054 63 S CA 0.083 58.322 58.200 0.064 0.000 0.947 63 S CB 0.031 63.254 63.200 0.039 0.000 0.850 63 S HN 0.135 nan 8.310 nan 0.000 0.527 64 L N 1.599 122.827 121.223 0.010 0.000 2.187 64 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 64 L C 1.556 178.419 176.870 -0.013 0.000 1.100 64 L CA 0.895 55.711 54.840 -0.040 0.000 0.765 64 L CB -0.609 41.370 42.059 -0.133 0.000 0.904 64 L HN 0.454 nan 8.230 nan 0.000 0.437 65 H N -0.295 118.731 119.070 -0.074 0.000 2.509 65 H HA 0.253 4.809 4.556 -0.000 0.000 0.359 65 H C 1.077 176.393 175.328 -0.020 0.000 1.253 65 H CA 0.512 56.535 56.048 -0.041 0.000 1.373 65 H CB 1.537 31.294 29.762 -0.008 0.000 1.555 65 H HN 0.118 nan 8.280 nan 0.000 0.586 66 G N 2.167 110.556 108.800 -0.684 0.000 3.163 66 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.227 66 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.227 66 G C 1.356 176.168 174.900 -0.146 0.000 1.300 66 G CA 0.904 45.840 45.100 -0.273 0.000 0.867 66 G HN 0.667 nan 8.290 nan 0.000 0.533 67 L N 1.613 122.791 121.223 -0.074 0.000 2.064 67 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 67 L C 2.940 179.760 176.870 -0.082 0.000 1.077 67 L CA 3.961 58.768 54.840 -0.054 0.000 0.766 67 L CB -0.932 41.104 42.059 -0.038 0.000 0.890 67 L HN 0.660 nan 8.230 nan 0.000 0.435 68 T N -2.826 111.654 114.554 -0.123 0.000 2.985 68 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 68 T C 1.965 176.583 174.700 -0.137 0.000 1.076 68 T CA 0.792 62.820 62.100 -0.120 0.000 1.135 68 T CB -0.410 68.384 68.868 -0.123 0.000 0.890 68 T HN 0.295 nan 8.240 nan 0.000 0.480 69 R N 1.207 121.585 120.500 -0.205 0.000 2.185 69 R HA -0.119 4.221 4.340 -0.000 0.000 0.247 69 R C 1.475 177.719 176.300 -0.094 0.000 1.159 69 R CA 1.763 57.760 56.100 -0.171 0.000 0.988 69 R CB -0.405 29.784 30.300 -0.185 0.000 0.871 69 R HN 0.486 nan 8.270 nan 0.000 0.458 70 T N -0.652 113.854 114.554 -0.080 0.000 2.437 70 T HA 0.122 4.472 4.350 -0.000 0.000 0.186 70 T C 0.965 175.634 174.700 -0.053 0.000 0.692 70 T CA -0.239 61.828 62.100 -0.054 0.000 1.890 70 T CB -0.249 68.593 68.868 -0.043 0.000 3.035 70 T HN -0.008 nan 8.240 nan 0.000 0.386 71 L N 0.061 121.257 121.223 -0.045 0.000 3.417 71 L HA -0.277 4.063 4.340 -0.000 0.000 0.071 71 L C 1.984 178.832 176.870 -0.037 0.000 4.414 71 L CA 1.854 56.670 54.840 -0.040 0.000 0.544 71 L CB -1.911 40.122 42.059 -0.044 0.000 3.529 71 L HN 0.477 nan 8.230 nan 0.000 0.628 72 I N -1.431 119.115 120.570 -0.041 0.000 2.142 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 72 I C 2.656 178.752 176.117 -0.035 0.000 1.078 72 I CA 1.917 63.195 61.300 -0.036 0.000 1.343 72 I CB -1.616 36.361 38.000 -0.039 0.000 1.046 72 I HN 0.509 nan 8.210 nan 0.000 0.405 73 A N 1.814 124.611 122.820 -0.039 0.000 1.896 73 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 73 A C 2.118 179.680 177.584 -0.036 0.000 1.206 73 A CA 2.461 54.476 52.037 -0.037 0.000 0.647 73 A CB -1.028 17.949 19.000 -0.038 0.000 0.828 73 A HN 0.529 nan 8.150 nan 0.000 0.455 74 N N 0.272 118.951 118.700 -0.035 0.000 2.025 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.194 74 N C 1.976 177.466 175.510 -0.033 0.000 1.044 74 N CA 1.741 54.771 53.050 -0.035 0.000 0.851 74 N CB -0.841 37.627 38.487 -0.032 0.000 1.036 74 N HN 0.509 nan 8.380 nan 0.000 0.422 75 A N 1.214 124.017 122.820 -0.029 0.000 2.054 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.223 75 A C 2.531 180.098 177.584 -0.027 0.000 1.169 75 A CA 1.575 53.596 52.037 -0.025 0.000 0.655 75 A CB -0.760 18.225 19.000 -0.024 0.000 0.812 75 A HN 0.158 nan 8.150 nan 0.000 0.462 76 V N -0.305 119.590 119.914 -0.031 0.000 2.249 76 V HA -0.232 3.888 4.120 -0.000 0.000 0.239 76 V C 2.338 178.406 176.094 -0.043 0.000 1.038 76 V CA 2.181 64.461 62.300 -0.034 0.000 1.005 76 V CB -0.742 31.061 31.823 -0.033 0.000 0.646 76 V HN 0.593 nan 8.190 nan 0.000 0.455 77 K N 0.639 121.010 120.400 -0.049 0.000 2.107 77 K HA -0.229 4.091 4.320 -0.000 0.000 0.211 77 K C 2.162 178.714 176.600 -0.080 0.000 1.049 77 K CA 1.741 57.988 56.287 -0.066 0.000 0.927 77 K CB -0.952 31.510 32.500 -0.064 0.000 0.714 77 K HN 0.560 nan 8.250 nan 0.000 0.452 78 G N 1.420 110.185 108.800 -0.058 0.000 2.574 78 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 78 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 78 G C 1.680 176.552 174.900 -0.047 0.000 1.173 78 G CA 1.867 46.940 45.100 -0.046 0.000 0.772 78 G HN 0.292 nan 8.290 nan 0.000 0.585 79 V N -1.794 118.097 119.914 -0.037 0.000 2.446 79 V HA 0.147 4.267 4.120 -0.000 0.000 0.244 79 V C 2.114 178.177 176.094 -0.051 0.000 1.039 79 V CA 1.569 63.853 62.300 -0.028 0.000 1.045 79 V CB -0.761 31.051 31.823 -0.018 0.000 0.681 79 V HN 0.294 nan 8.190 nan 0.000 0.459 80 S N 1.308 116.972 115.700 -0.061 0.000 3.988 80 S HA 0.059 4.529 4.470 -0.000 0.000 0.180 80 S C 0.351 174.881 174.600 -0.117 0.000 1.242 80 S CA 0.038 58.196 58.200 -0.071 0.000 0.947 80 S CB -2.051 61.113 63.200 -0.059 0.000 1.519 80 S HN 0.743 nan 8.310 nan 0.000 0.439 81 E N 0.261 120.370 120.200 -0.153 0.000 2.708 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.150 81 E C 0.068 176.436 176.600 -0.386 0.000 1.853 81 E CA 0.600 56.828 56.400 -0.287 0.000 0.643 81 E CB -1.449 28.130 29.700 -0.201 0.000 1.078 81 E HN 0.692 nan 8.360 nan 0.000 0.345 82 G N 1.569 110.067 108.800 -0.504 0.000 2.532 82 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 82 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 82 G C -0.656 174.091 174.900 -0.256 0.000 1.911 82 G CA -0.425 44.449 45.100 -0.376 0.000 0.948 82 G HN 0.276 nan 8.290 nan 0.000 0.453 83 Y N 1.061 121.345 120.300 -0.028 0.000 2.387 83 Y HA 0.791 5.341 4.550 -0.000 0.000 0.088 83 Y C 1.031 176.909 175.900 -0.037 0.000 0.961 83 Y CA -0.318 57.761 58.100 -0.034 0.000 1.783 83 Y CB -0.568 37.874 38.460 -0.031 0.000 1.102 83 Y HN 1.608 nan 8.280 nan 0.000 0.209 84 S N 0.896 116.878 115.700 0.470 0.000 3.922 84 S HA -0.118 4.352 4.470 -0.000 0.000 0.641 84 S C -0.499 174.135 174.600 0.057 0.000 1.746 84 S CA 0.371 58.688 58.200 0.195 0.000 1.907 84 S CB -1.320 61.967 63.200 0.144 0.000 0.326 84 S HN 1.522 nan 8.310 nan 0.000 1.786 85 K N 0.132 120.544 120.400 0.019 0.000 1.911 85 K HA 0.055 4.375 4.320 -0.000 0.000 0.431 85 K C -0.838 175.775 176.600 0.022 0.000 1.827 85 K CA 0.414 56.693 56.287 -0.014 0.000 0.818 85 K CB -0.719 31.768 32.500 -0.022 0.000 1.680 85 K HN 0.981 nan 8.250 nan 0.000 0.343 86 E N 4.531 124.747 120.200 0.027 0.000 2.313 86 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 86 E C -0.562 176.115 176.600 0.129 0.000 1.038 86 E CA -0.470 55.970 56.400 0.067 0.000 0.863 86 E CB 1.604 31.337 29.700 0.055 0.000 1.060 86 E HN 0.426 nan 8.360 nan 0.000 0.402 87 L N 0.872 122.177 121.223 0.136 0.000 2.389 87 L HA 0.506 4.846 4.340 -0.000 0.000 0.249 87 L C -0.360 176.594 176.870 0.141 0.000 1.083 87 L CA -1.141 53.805 54.840 0.176 0.000 0.876 87 L CB 1.409 43.572 42.059 0.173 0.000 1.489 87 L HN 0.401 nan 8.230 nan 0.000 0.412 88 L N 0.119 121.439 121.223 0.163 0.000 2.311 88 L HA 0.525 4.865 4.340 -0.000 0.000 0.245 88 L C 0.086 177.054 176.870 0.163 0.000 1.181 88 L CA -0.312 54.612 54.840 0.139 0.000 1.167 88 L CB 1.226 43.361 42.059 0.127 0.000 1.646 88 L HN 0.722 nan 8.230 nan 0.000 0.491 89 I N -3.117 117.556 120.570 0.172 0.000 3.560 89 I HA 0.253 4.423 4.170 -0.000 0.000 0.267 89 I C -0.467 175.750 176.117 0.167 0.000 1.051 89 I CA 0.032 61.441 61.300 0.182 0.000 1.433 89 I CB -0.310 37.775 38.000 0.142 0.000 1.972 89 I HN 0.519 nan 8.210 nan 0.000 0.362 90 K N 2.400 122.844 120.400 0.074 0.000 7.487 90 K HA 0.151 4.471 4.320 -0.000 0.000 0.616 90 K C 0.141 176.713 176.600 -0.047 0.000 2.591 90 K CA 1.610 57.897 56.287 -0.000 0.000 1.991 90 K CB -1.483 30.977 32.500 -0.067 0.000 2.106 90 K HN 1.772 nan 8.250 nan 0.000 0.261 91 G N 1.261 110.038 108.800 -0.038 0.000 2.459 91 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.685 91 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.685 91 G C 0.734 175.725 174.900 0.152 0.000 1.303 91 G CA -0.438 44.628 45.100 -0.057 0.000 0.907 91 G HN 0.420 nan 8.290 nan 0.000 0.632 92 I N 1.208 121.908 120.570 0.216 0.000 2.323 92 I HA 0.046 4.216 4.170 -0.000 0.000 0.159 92 I C 2.774 179.027 176.117 0.226 0.000 1.021 92 I CA 1.459 62.878 61.300 0.198 0.000 1.338 92 I CB -0.493 37.607 38.000 0.167 0.000 1.134 92 I HN 0.803 nan 8.210 nan 0.000 0.423 93 G N -0.052 108.851 108.800 0.173 0.000 3.079 93 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.205 93 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.205 93 G C -0.251 174.604 174.900 -0.075 0.000 1.203 93 G CA 0.098 45.209 45.100 0.019 0.000 0.929 93 G HN 0.258 nan 8.290 nan 0.000 0.498 94 Y N 0.900 121.213 120.300 0.022 0.000 2.594 94 Y HA 0.471 5.021 4.550 -0.000 0.000 0.342 94 Y C 0.886 176.791 175.900 0.009 0.000 1.010 94 Y CA -0.888 57.223 58.100 0.018 0.000 1.270 94 Y CB 0.433 38.914 38.460 0.034 0.000 1.125 94 Y HN 0.350 nan 8.280 nan 0.000 0.513 95 R N 0.950 121.487 120.500 0.063 0.000 2.734 95 R HA 0.987 5.327 4.340 -0.000 0.000 0.271 95 R C -1.903 174.392 176.300 -0.009 0.000 1.021 95 R CA -1.318 54.804 56.100 0.037 0.000 0.893 95 R CB 1.398 31.711 30.300 0.022 0.000 1.244 95 R HN 0.409 nan 8.270 nan 0.000 0.464 96 A N 1.282 124.095 122.820 -0.012 0.000 2.435 96 A HA 0.689 5.009 4.320 -0.000 0.000 0.304 96 A C -0.610 176.946 177.584 -0.046 0.000 1.064 96 A CA -0.948 51.064 52.037 -0.042 0.000 0.727 96 A CB 1.895 20.869 19.000 -0.042 0.000 1.284 96 A HN 0.821 nan 8.150 nan 0.000 0.415 97 R N -0.590 119.868 120.500 -0.069 0.000 1.866 97 R HA 0.780 5.120 4.340 -0.000 0.000 0.115 97 R C -1.317 174.933 176.300 -0.084 0.000 1.738 97 R CA -0.375 55.685 56.100 -0.066 0.000 1.723 97 R CB 0.177 30.436 30.300 -0.068 0.000 1.274 97 R HN 0.710 nan 8.270 nan 0.000 0.535 98 L N -0.140 121.026 121.223 -0.094 0.000 3.546 98 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 98 L C -2.017 174.799 176.870 -0.090 0.000 0.984 98 L CA -0.214 54.560 54.840 -0.111 0.000 1.078 98 L CB 1.475 43.486 42.059 -0.079 0.000 1.801 98 L HN 0.200 nan 8.230 nan 0.000 0.497 99 V N 4.221 124.072 119.914 -0.104 0.000 3.049 99 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 99 V C 1.018 177.076 176.094 -0.059 0.000 1.148 99 V CA 0.273 62.530 62.300 -0.072 0.000 0.990 99 V CB 1.424 33.203 31.823 -0.072 0.000 1.039 99 V HN 1.299 nan 8.190 nan 0.000 0.430 100 G N 3.546 112.326 108.800 -0.033 0.000 2.879 100 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.353 100 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.353 100 G C 0.860 175.756 174.900 -0.007 0.000 1.182 100 G CA 1.720 46.810 45.100 -0.015 0.000 0.957 100 G HN 0.722 nan 8.290 nan 0.000 0.587 101 R N 0.224 120.725 120.500 0.003 0.000 2.612 101 R HA 0.571 4.911 4.340 -0.000 0.000 0.260 101 R C 1.155 177.472 176.300 0.028 0.000 0.943 101 R CA 0.497 56.625 56.100 0.047 0.000 1.036 101 R CB 0.771 31.125 30.300 0.089 0.000 1.520 101 R HN 0.707 nan 8.270 nan 0.000 0.563 102 A N 1.628 124.399 122.820 -0.082 0.000 2.246 102 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 102 A C -0.124 177.175 177.584 -0.474 0.000 1.103 102 A CA -0.520 51.317 52.037 -0.332 0.000 0.844 102 A CB 0.384 19.284 19.000 -0.166 0.000 1.136 102 A HN 0.278 nan 8.150 nan 0.000 0.500 103 L N -1.736 119.079 121.223 -0.681 0.000 2.341 103 L HA 0.838 5.178 4.340 -0.000 0.000 0.267 103 L C -0.388 176.312 176.870 -0.284 0.000 1.009 103 L CA -0.656 53.915 54.840 -0.449 0.000 0.819 103 L CB 1.799 43.559 42.059 -0.498 0.000 1.323 103 L HN 0.825 nan 8.230 nan 0.000 0.425 104 E N 3.430 123.513 120.200 -0.196 0.000 2.221 104 E HA 0.726 5.076 4.350 -0.000 0.000 0.268 104 E C -1.679 174.841 176.600 -0.134 0.000 0.933 104 E CA -0.921 55.387 56.400 -0.153 0.000 0.809 104 E CB 1.891 31.513 29.700 -0.129 0.000 1.190 104 E HN 0.728 nan 8.360 nan 0.000 0.406 105 L N 0.648 121.792 121.223 -0.132 0.000 2.641 105 L HA 0.345 4.685 4.340 -0.000 0.000 0.261 105 L C -0.706 176.084 176.870 -0.134 0.000 0.926 105 L CA -0.986 53.784 54.840 -0.116 0.000 0.917 105 L CB 0.525 42.522 42.059 -0.103 0.000 1.361 105 L HN 0.634 nan 8.230 nan 0.000 0.417 106 T N -0.327 114.151 114.554 -0.127 0.000 2.767 106 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 106 T C 0.487 175.040 174.700 -0.246 0.000 0.963 106 T CA -0.215 61.792 62.100 -0.155 0.000 1.019 106 T CB 1.535 70.327 68.868 -0.126 0.000 0.923 106 T HN 1.082 nan 8.240 nan 0.000 0.468 107 V N -0.197 119.510 119.914 -0.344 0.000 3.098 107 V HA 0.726 4.846 4.120 -0.000 0.000 0.416 107 V C 1.033 176.713 176.094 -0.691 0.000 1.449 107 V CA 0.008 61.869 62.300 -0.732 0.000 1.486 107 V CB -0.486 31.163 31.823 -0.291 0.000 1.277 107 V HN 1.418 nan 8.190 nan 0.000 0.623 108 G N 0.728 109.275 108.800 -0.422 0.000 3.400 108 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.209 108 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.209 108 G C -0.101 174.857 174.900 0.097 0.000 1.411 108 G CA 0.030 45.059 45.100 -0.117 0.000 0.917 108 G HN 0.605 nan 8.290 nan 0.000 0.570 109 F N 2.302 122.188 119.950 -0.107 0.000 2.517 109 F HA 0.207 4.734 4.527 -0.000 0.000 0.398 109 F C 1.939 177.726 175.800 -0.023 0.000 1.005 109 F CA 0.976 58.952 58.000 -0.041 0.000 1.221 109 F CB 0.554 39.539 39.000 -0.026 0.000 0.936 109 F HN 0.246 nan 8.300 nan 0.000 0.557 110 S N 1.393 117.143 115.700 0.083 0.000 2.520 110 S HA -0.196 4.274 4.470 -0.000 0.000 0.249 110 S C 0.139 174.849 174.600 0.183 0.000 0.983 110 S CA 1.177 59.425 58.200 0.081 0.000 0.958 110 S CB -0.733 62.481 63.200 0.023 0.000 0.750 110 S HN 0.648 nan 8.310 nan 0.000 0.527 111 H N 0.408 119.527 119.070 0.082 0.000 3.287 111 H HA 0.377 4.933 4.556 -0.000 0.000 0.330 111 H C -2.619 172.746 175.328 0.063 0.000 1.064 111 H CA -1.568 54.514 56.048 0.056 0.000 1.544 111 H CB 1.134 30.924 29.762 0.046 0.000 1.918 111 H HN 0.049 nan 8.280 nan 0.000 0.477 112 P HA -0.028 nan 4.420 nan 0.000 0.270 112 P C -0.484 176.703 177.300 -0.188 0.000 1.216 112 P CA -0.173 62.809 63.100 -0.198 0.000 0.788 112 P CB 1.030 32.597 31.700 -0.222 0.000 0.883 113 V N 1.155 120.987 119.914 -0.136 0.000 2.472 113 V HA 0.137 4.257 4.120 -0.000 0.000 0.290 113 V C 0.448 176.482 176.094 -0.100 0.000 1.037 113 V CA -0.658 61.588 62.300 -0.090 0.000 0.908 113 V CB 1.804 33.576 31.823 -0.085 0.000 0.985 113 V HN 0.241 nan 8.190 nan 0.000 0.454 114 V N 5.556 125.433 119.914 -0.062 0.000 2.284 114 V HA 0.186 4.306 4.120 -0.000 0.000 0.260 114 V C 0.144 176.207 176.094 -0.052 0.000 1.084 114 V CA -0.384 61.877 62.300 -0.066 0.000 0.894 114 V CB 1.049 32.856 31.823 -0.026 0.000 1.119 114 V HN 0.629 nan 8.190 nan 0.000 0.484 115 V N 4.529 124.382 119.914 -0.101 0.000 2.222 115 V HA 0.159 4.279 4.120 -0.000 0.000 0.253 115 V C 0.901 176.985 176.094 -0.016 0.000 1.210 115 V CA -0.327 61.941 62.300 -0.052 0.000 1.079 115 V CB 0.271 32.051 31.823 -0.071 0.000 1.265 115 V HN 0.908 nan 8.190 nan 0.000 0.494 116 E N 6.793 127.025 120.200 0.053 0.000 2.604 116 E HA -0.066 4.284 4.350 -0.000 0.000 0.267 116 E C -2.242 174.527 176.600 0.282 0.000 0.970 116 E CA -0.731 55.730 56.400 0.101 0.000 0.956 116 E CB 1.017 30.764 29.700 0.078 0.000 0.939 116 E HN 0.370 nan 8.360 nan 0.000 0.465 117 P HA 0.266 nan 4.420 nan 0.000 0.288 117 P C -2.553 174.834 177.300 0.145 0.000 1.363 117 P CA -1.636 61.716 63.100 0.420 0.000 0.837 117 P CB 0.857 32.813 31.700 0.427 0.000 0.981 118 P HA 0.137 nan 4.420 nan 0.000 0.275 118 P C 0.146 177.430 177.300 -0.027 0.000 1.228 118 P CA -0.116 62.984 63.100 0.001 0.000 0.786 118 P CB 1.106 32.789 31.700 -0.029 0.000 0.927 119 E N 1.119 121.313 120.200 -0.011 0.000 2.467 119 E HA 0.108 4.458 4.350 -0.000 0.000 0.264 119 E C 1.178 177.759 176.600 -0.031 0.000 1.020 119 E CA 0.976 57.368 56.400 -0.014 0.000 0.945 119 E CB -0.438 29.259 29.700 -0.005 0.000 0.942 119 E HN 0.794 nan 8.360 nan 0.000 0.449 120 G N 3.561 112.345 108.800 -0.027 0.000 2.234 120 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G C 0.228 175.098 174.900 -0.051 0.000 0.987 120 G CA 0.434 45.516 45.100 -0.030 0.000 0.625 120 G HN 0.517 nan 8.290 nan 0.000 0.532 121 I N 1.250 121.767 120.570 -0.087 0.000 2.493 121 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 121 I C -0.075 175.947 176.117 -0.159 0.000 0.998 121 I CA -0.797 60.415 61.300 -0.146 0.000 1.137 121 I CB 2.163 40.023 38.000 -0.233 0.000 1.310 121 I HN -0.040 nan 8.210 nan 0.000 0.445 122 T N 5.551 120.006 114.554 -0.166 0.000 2.781 122 T HA 0.368 4.718 4.350 -0.000 0.000 0.305 122 T C -0.353 174.291 174.700 -0.093 0.000 1.001 122 T CA -0.148 61.879 62.100 -0.123 0.000 0.950 122 T CB -0.066 68.702 68.868 -0.167 0.000 0.955 122 T HN 0.217 nan 8.240 nan 0.000 0.471 123 F N 3.813 123.730 119.950 -0.055 0.000 2.438 123 F HA 0.229 4.755 4.527 -0.000 0.000 0.360 123 F C 0.880 176.652 175.800 -0.048 0.000 1.118 123 F CA -0.515 57.459 58.000 -0.043 0.000 1.164 123 F CB 0.535 39.517 39.000 -0.029 0.000 1.131 123 F HN 0.365 nan 8.300 nan 0.000 0.527 124 E N 4.025 124.351 120.200 0.210 0.000 2.222 124 E HA 0.346 4.696 4.350 -0.000 0.000 0.267 124 E C -0.752 175.887 176.600 0.067 0.000 0.884 124 E CA -0.598 55.852 56.400 0.083 0.000 0.764 124 E CB 2.692 32.401 29.700 0.015 0.000 1.169 124 E HN 0.255 nan 8.360 nan 0.000 0.413 125 V N 3.674 123.603 119.914 0.026 0.000 2.468 125 V HA 0.166 4.286 4.120 -0.000 0.000 0.256 125 V C -2.057 174.040 176.094 0.005 0.000 0.998 125 V CA -0.999 61.307 62.300 0.010 0.000 1.114 125 V CB 0.846 32.656 31.823 -0.021 0.000 1.378 125 V HN 0.444 nan 8.190 nan 0.000 0.573 126 P HA 0.399 nan 4.420 nan 0.000 0.225 126 P C -0.071 177.235 177.300 0.010 0.000 1.768 126 P CA 0.574 63.678 63.100 0.008 0.000 0.943 126 P CB 0.570 32.276 31.700 0.009 0.000 1.936 127 E N 0.734 120.938 120.200 0.008 0.000 2.343 127 E HA 0.063 4.413 4.350 -0.000 0.000 0.275 127 E C -2.702 173.902 176.600 0.007 0.000 1.225 127 E CA -0.618 55.788 56.400 0.009 0.000 0.947 127 E CB 0.783 30.492 29.700 0.016 0.000 1.273 127 E HN 0.026 nan 8.360 nan 0.000 0.405 128 P HA 0.018 nan 4.420 nan 0.000 0.245 128 P C 0.850 178.159 177.300 0.016 0.000 1.199 128 P CA 1.022 64.125 63.100 0.005 0.000 0.807 128 P CB 0.627 32.330 31.700 0.005 0.000 1.002 129 T N -3.689 110.879 114.554 0.025 0.000 3.019 129 T HA 0.146 4.496 4.350 -0.000 0.000 0.247 129 T C 1.021 175.749 174.700 0.046 0.000 0.992 129 T CA -0.220 61.904 62.100 0.040 0.000 1.036 129 T CB -0.122 68.769 68.868 0.038 0.000 1.063 129 T HN -0.093 nan 8.240 nan 0.000 0.476 130 R N 0.997 121.521 120.500 0.039 0.000 2.390 130 R HA 0.600 4.940 4.340 -0.000 0.000 0.291 130 R C -1.589 174.740 176.300 0.049 0.000 1.070 130 R CA -0.219 55.909 56.100 0.047 0.000 1.014 130 R CB 0.905 31.227 30.300 0.037 0.000 1.007 130 R HN 0.226 nan 8.270 nan 0.000 0.466 131 V N 5.210 125.164 119.914 0.067 0.000 2.808 131 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 131 V C -1.020 175.128 176.094 0.090 0.000 1.099 131 V CA -0.790 61.556 62.300 0.076 0.000 0.920 131 V CB 2.104 33.978 31.823 0.085 0.000 1.014 131 V HN 0.971 nan 8.190 nan 0.000 0.425 132 R N 2.785 123.336 120.500 0.085 0.000 2.629 132 R HA 0.873 5.213 4.340 -0.000 0.000 0.266 132 R C -2.435 173.897 176.300 0.053 0.000 1.051 132 R CA -0.750 55.390 56.100 0.068 0.000 0.895 132 R CB 2.165 32.490 30.300 0.042 0.000 1.246 132 R HN 0.333 nan 8.270 nan 0.000 0.459 133 V N 2.026 121.947 119.914 0.013 0.000 2.540 133 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 133 V C 0.224 176.249 176.094 -0.115 0.000 1.035 133 V CA -0.368 61.898 62.300 -0.056 0.000 0.873 133 V CB 2.109 33.855 31.823 -0.130 0.000 0.992 133 V HN 1.003 nan 8.190 nan 0.000 0.428 134 S N 2.807 118.373 115.700 -0.222 0.000 2.371 134 S HA 0.660 5.130 4.470 -0.000 0.000 0.159 134 S C 0.595 175.112 174.600 -0.138 0.000 1.281 134 S CA 0.427 58.406 58.200 -0.368 0.000 2.161 134 S CB -0.072 62.578 63.200 -0.918 0.000 0.406 134 S HN 1.812 nan 8.310 nan 0.000 0.374 135 G N 0.406 109.131 108.800 -0.124 0.000 2.692 135 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 135 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 135 G C -1.242 173.718 174.900 0.100 0.000 1.243 135 G CA -0.662 44.426 45.100 -0.020 0.000 0.782 135 G HN 0.504 nan 8.290 nan 0.000 0.625 136 I N 2.052 122.661 120.570 0.066 0.000 2.330 136 I HA 0.718 4.888 4.170 -0.000 0.000 0.286 136 I C 0.501 176.631 176.117 0.023 0.000 1.025 136 I CA -0.246 61.094 61.300 0.067 0.000 1.197 136 I CB 1.445 39.478 38.000 0.055 0.000 1.358 136 I HN 0.820 nan 8.210 nan 0.000 0.467 137 D N 3.565 123.974 120.400 0.015 0.000 2.023 137 D HA -0.059 4.581 4.640 -0.000 0.000 0.036 137 D C 0.626 176.921 176.300 -0.008 0.000 1.455 137 D CA 0.422 54.420 54.000 -0.003 0.000 0.570 137 D CB 0.193 40.985 40.800 -0.012 0.000 3.256 137 D HN 0.441 nan 8.370 nan 0.000 0.192 138 K N -1.298 119.095 120.400 -0.012 0.000 2.489 138 K HA -0.186 4.134 4.320 -0.000 0.000 0.421 138 K C 1.157 177.744 176.600 -0.022 0.000 0.426 138 K CA 1.182 57.459 56.287 -0.018 0.000 1.856 138 K CB -1.204 31.284 32.500 -0.020 0.000 0.710 138 K HN 0.165 nan 8.250 nan 0.000 0.393 139 Q N 1.772 121.560 119.800 -0.020 0.000 2.488 139 Q HA 0.070 4.410 4.340 -0.000 0.000 0.211 139 Q C 1.081 177.069 176.000 -0.019 0.000 0.967 139 Q CA 1.614 57.406 55.803 -0.018 0.000 0.926 139 Q CB 0.283 29.011 28.738 -0.016 0.000 0.992 139 Q HN 0.432 nan 8.270 nan 0.000 0.506 140 K N -2.039 118.346 120.400 -0.026 0.000 2.403 140 K HA 0.149 4.469 4.320 -0.000 0.000 0.199 140 K C 1.601 178.172 176.600 -0.050 0.000 1.199 140 K CA 0.580 56.846 56.287 -0.036 0.000 0.924 140 K CB 0.549 33.026 32.500 -0.039 0.000 1.137 140 K HN -0.059 nan 8.250 nan 0.000 0.510 141 V N 1.231 121.118 119.914 -0.045 0.000 2.245 141 V HA -0.186 3.934 4.120 -0.000 0.000 0.233 141 V C 2.322 178.387 176.094 -0.049 0.000 1.028 141 V CA 2.384 64.653 62.300 -0.053 0.000 0.991 141 V CB -1.157 30.651 31.823 -0.025 0.000 0.640 141 V HN 0.485 nan 8.190 nan 0.000 0.461 142 G N -1.017 107.757 108.800 -0.044 0.000 2.547 142 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.221 142 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.221 142 G C 1.542 176.432 174.900 -0.018 0.000 1.140 142 G CA 1.261 46.329 45.100 -0.054 0.000 0.760 142 G HN 0.446 nan 8.290 nan 0.000 0.583 143 Q N 0.410 120.203 119.800 -0.013 0.000 2.029 143 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 143 Q C 2.827 178.837 176.000 0.016 0.000 0.999 143 Q CA 1.773 57.578 55.803 0.004 0.000 0.857 143 Q CB -0.934 27.799 28.738 -0.007 0.000 0.926 143 Q HN 0.340 nan 8.270 nan 0.000 0.415 144 V N 1.529 121.437 119.914 -0.010 0.000 3.099 144 V HA -0.268 3.852 4.120 -0.000 0.000 0.269 144 V C 2.341 178.463 176.094 0.046 0.000 1.150 144 V CA 1.194 63.489 62.300 -0.007 0.000 1.165 144 V CB -1.414 30.358 31.823 -0.085 0.000 0.756 144 V HN 0.394 nan 8.190 nan 0.000 0.527 145 A N 0.311 123.182 122.820 0.086 0.000 1.948 145 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 145 A C 2.406 180.092 177.584 0.171 0.000 1.177 145 A CA 2.049 54.212 52.037 0.211 0.000 0.636 145 A CB -0.618 18.592 19.000 0.349 0.000 0.815 145 A HN 0.609 nan 8.150 nan 0.000 0.449 146 A N 0.282 123.169 122.820 0.112 0.000 1.873 146 A HA -0.283 4.037 4.320 -0.000 0.000 0.211 146 A C 1.735 179.346 177.584 0.046 0.000 1.218 146 A CA 1.913 53.987 52.037 0.061 0.000 0.659 146 A CB -1.380 17.647 19.000 0.045 0.000 0.853 146 A HN 0.699 nan 8.150 nan 0.000 0.466 147 N N -0.350 118.379 118.700 0.047 0.000 2.212 147 N HA -0.309 4.431 4.740 -0.000 0.000 0.181 147 N C 1.622 177.167 175.510 0.057 0.000 0.861 147 N CA 2.134 55.217 53.050 0.054 0.000 0.898 147 N CB -0.709 37.824 38.487 0.076 0.000 1.038 147 N HN 0.531 nan 8.380 nan 0.000 0.875 148 I N 0.803 121.427 120.570 0.089 0.000 2.036 148 I HA -0.237 3.933 4.170 -0.000 0.000 0.231 148 I C 2.490 178.621 176.117 0.024 0.000 1.044 148 I CA 1.429 62.783 61.300 0.090 0.000 1.315 148 I CB -1.647 36.440 38.000 0.145 0.000 1.051 148 I HN 0.231 nan 8.210 nan 0.000 0.391 149 R N 1.049 121.556 120.500 0.011 0.000 2.134 149 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 149 R C 2.359 178.605 176.300 -0.089 0.000 1.143 149 R CA 2.316 58.367 56.100 -0.083 0.000 0.957 149 R CB -0.498 29.694 30.300 -0.182 0.000 0.867 149 R HN 0.450 nan 8.270 nan 0.000 0.441 150 A N 1.635 124.423 122.820 -0.054 0.000 1.883 150 A HA -0.298 4.022 4.320 -0.000 0.000 0.226 150 A C 1.926 179.467 177.584 -0.070 0.000 1.512 150 A CA 2.429 54.438 52.037 -0.047 0.000 0.738 150 A CB -1.107 17.884 19.000 -0.015 0.000 0.848 150 A HN 0.454 nan 8.150 nan 0.000 0.477 151 I N -1.630 118.890 120.570 -0.083 0.000 2.689 151 I HA -0.171 3.999 4.170 -0.000 0.000 0.267 151 I C 1.039 177.000 176.117 -0.260 0.000 1.200 151 I CA 1.809 63.009 61.300 -0.167 0.000 1.442 151 I CB -1.588 36.308 38.000 -0.173 0.000 1.117 151 I HN 0.455 nan 8.210 nan 0.000 0.464 152 R N 0.780 121.184 120.500 -0.161 0.000 2.980 152 R HA 0.102 4.442 4.340 -0.000 0.000 0.211 152 R C 0.139 176.367 176.300 -0.120 0.000 1.542 152 R CA -0.379 55.646 56.100 -0.124 0.000 0.924 152 R CB 0.493 30.731 30.300 -0.103 0.000 1.492 152 R HN 0.094 nan 8.270 nan 0.000 0.436 153 K N 2.558 122.885 120.400 -0.121 0.000 2.191 153 K HA 0.205 4.525 4.320 -0.000 0.000 0.244 153 K C -1.964 174.466 176.600 -0.285 0.000 1.083 153 K CA -0.403 55.768 56.287 -0.194 0.000 0.800 153 K CB -0.366 32.052 32.500 -0.137 0.000 1.088 153 K HN 0.227 nan 8.250 nan 0.000 0.525 154 P HA -0.017 nan 4.420 nan 0.000 0.342 154 P C -0.052 177.118 177.300 -0.218 0.000 1.384 154 P CA -0.306 62.448 63.100 -0.576 0.000 0.837 154 P CB -0.002 31.232 31.700 -0.775 0.000 2.025 155 S N -1.783 113.868 115.700 -0.083 0.000 2.793 155 S HA -0.047 4.423 4.470 -0.000 0.000 0.639 155 S C 0.096 174.718 174.600 0.036 0.000 3.153 155 S CA 1.275 59.487 58.200 0.019 0.000 3.348 155 S CB -1.372 61.812 63.200 -0.027 0.000 0.330 155 S HN 1.063 nan 8.310 nan 0.000 1.793 156 A N 0.415 123.275 122.820 0.066 0.000 1.944 156 A HA 0.405 4.725 4.320 -0.000 0.000 0.232 156 A C 0.135 177.828 177.584 0.181 0.000 2.873 156 A CA 0.770 52.863 52.037 0.093 0.000 2.077 156 A CB -1.255 17.792 19.000 0.077 0.000 0.244 156 A HN 2.257 nan 8.150 nan 0.000 0.914 157 Y N -0.364 119.913 120.300 -0.038 0.000 2.884 157 Y HA -0.282 4.268 4.550 -0.000 0.000 0.483 157 Y C -0.037 175.788 175.900 -0.126 0.000 1.209 157 Y CA 3.016 61.076 58.100 -0.067 0.000 2.681 157 Y CB -1.069 37.391 38.460 0.000 0.000 0.894 157 Y HN 1.258 nan 8.280 nan 0.000 0.529 158 H N -0.215 118.946 119.070 0.152 0.000 3.093 158 H HA 0.453 5.009 4.556 -0.000 0.000 0.312 158 H C -0.608 174.736 175.328 0.027 0.000 1.213 158 H CA -0.336 55.748 56.048 0.059 0.000 1.366 158 H CB 1.186 30.926 29.762 -0.036 0.000 1.998 158 H HN 0.162 nan 8.280 nan 0.000 0.522 159 E N 2.371 122.744 120.200 0.289 0.000 7.494 159 E HA -0.128 4.222 4.350 -0.000 0.000 0.452 159 E C -0.567 176.063 176.600 0.050 0.000 0.340 159 E CA 1.216 57.693 56.400 0.127 0.000 0.626 159 E CB 0.032 29.730 29.700 -0.004 0.000 0.958 159 E HN 0.696 nan 8.360 nan 0.000 0.286 160 K N -0.437 119.980 120.400 0.027 0.000 7.160 160 K HA 0.318 4.638 4.320 -0.000 0.000 0.892 160 K C 0.702 177.227 176.600 -0.125 0.000 0.893 160 K CA 0.225 56.360 56.287 -0.254 0.000 1.043 160 K CB -1.458 30.866 32.500 -0.293 0.000 2.006 160 K HN 1.394 nan 8.250 nan 0.000 1.003 161 G N 0.370 108.999 108.800 -0.286 0.000 2.581 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.291 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.291 161 G C -0.169 174.692 174.900 -0.065 0.000 1.277 161 G CA 1.125 46.138 45.100 -0.145 0.000 0.959 161 G HN 1.400 nan 8.290 nan 0.000 0.554 162 I N -3.210 117.222 120.570 -0.230 0.000 2.894 162 I HA 0.896 5.066 4.170 -0.000 0.000 0.302 162 I C -0.936 174.997 176.117 -0.306 0.000 1.188 162 I CA -1.863 59.407 61.300 -0.050 0.000 1.014 162 I CB 1.932 39.920 38.000 -0.020 0.000 1.242 162 I HN 0.747 nan 8.210 nan 0.000 0.430 163 Y N 2.107 122.384 120.300 -0.037 0.000 2.669 163 Y HA 0.554 5.104 4.550 -0.000 0.000 0.335 163 Y C 0.023 175.944 175.900 0.034 0.000 1.116 163 Y CA -0.658 57.409 58.100 -0.055 0.000 1.081 163 Y CB 0.528 38.983 38.460 -0.008 0.000 1.297 163 Y HN 0.516 nan 8.280 nan 0.000 0.484 164 Y N 0.271 120.686 120.300 0.190 0.000 2.163 164 Y HA 0.294 4.844 4.550 -0.000 0.000 0.288 164 Y C 1.581 177.541 175.900 0.100 0.000 1.112 164 Y CA 1.602 59.768 58.100 0.111 0.000 1.104 164 Y CB -0.343 38.165 38.460 0.081 0.000 1.016 164 Y HN 0.667 nan 8.280 nan 0.000 0.497 165 A N -2.000 120.996 122.820 0.295 0.000 2.407 165 A HA 0.250 4.570 4.320 -0.000 0.000 0.220 165 A C 1.320 178.985 177.584 0.134 0.000 2.888 165 A CA 0.351 52.482 52.037 0.157 0.000 1.579 165 A CB -1.535 17.532 19.000 0.112 0.000 0.161 165 A HN 0.429 nan 8.150 nan 0.000 0.557 166 G N 0.193 109.111 108.800 0.197 0.000 2.913 166 G HA2 0.455 4.415 3.960 -0.000 0.000 0.145 166 G HA3 0.455 4.415 3.960 -0.000 0.000 0.145 166 G C 0.114 175.082 174.900 0.114 0.000 1.801 166 G CA 0.513 45.707 45.100 0.156 0.000 1.033 166 G HN 0.479 nan 8.290 nan 0.000 0.495 167 E N 0.053 120.327 120.200 0.123 0.000 2.340 167 E HA 0.380 4.730 4.350 -0.000 0.000 0.273 167 E C -2.190 174.494 176.600 0.141 0.000 0.891 167 E CA -1.388 55.068 56.400 0.094 0.000 0.757 167 E CB 2.404 32.148 29.700 0.073 0.000 1.231 167 E HN 0.372 nan 8.360 nan 0.000 0.439 168 P HA 0.382 nan 4.420 nan 0.000 0.293 168 P C -1.141 176.296 177.300 0.229 0.000 1.304 168 P CA -0.554 62.697 63.100 0.250 0.000 0.767 168 P CB 0.945 32.807 31.700 0.270 0.000 1.247 169 V N 0.670 120.709 119.914 0.208 0.000 2.733 169 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 169 V C 1.421 177.349 176.094 -0.278 0.000 1.084 169 V CA -0.802 61.533 62.300 0.059 0.000 0.905 169 V CB 1.943 33.775 31.823 0.014 0.000 1.010 169 V HN 0.716 nan 8.190 nan 0.000 0.424 170 R N 5.527 126.035 120.500 0.012 0.000 2.060 170 R HA 0.354 4.694 4.340 -0.000 0.000 0.225 170 R C 0.335 176.717 176.300 0.136 0.000 1.155 170 R CA 1.888 58.001 56.100 0.021 0.000 0.930 170 R CB -0.713 29.772 30.300 0.309 0.000 0.829 170 R HN 1.478 nan 8.270 nan 0.000 0.433 171 L N 0.000 121.302 121.223 0.132 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502