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 3d5b_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 0.000 177.297 177.300 -0.005 0.000 1.155 12 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 12 P CB 0.000 31.700 31.700 0.000 0.000 0.726 13 K N 0.633 121.029 120.400 -0.007 0.000 2.183 13 K HA 0.551 4.871 4.320 -0.000 0.000 0.274 13 K C 1.087 177.681 176.600 -0.011 0.000 1.009 13 K CA 0.458 56.741 56.287 -0.007 0.000 0.888 13 K CB 1.570 34.066 32.500 -0.007 0.000 1.078 13 K HN 0.417 nan 8.250 nan 0.000 0.459 14 G N 1.221 110.015 108.800 -0.010 0.000 2.166 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 14 G C 0.333 175.225 174.900 -0.013 0.000 0.986 14 G CA 0.753 45.846 45.100 -0.011 0.000 0.683 14 G HN 0.508 nan 8.290 nan 0.000 0.527 15 V N -3.108 116.799 119.914 -0.012 0.000 3.170 15 V HA 0.886 5.006 4.120 -0.000 0.000 0.309 15 V C 0.611 176.699 176.094 -0.009 0.000 1.071 15 V CA 0.128 62.421 62.300 -0.013 0.000 1.063 15 V CB 1.970 33.787 31.823 -0.011 0.000 1.123 15 V HN 0.549 nan 8.190 nan 0.000 0.464 16 S N 0.859 116.553 115.700 -0.009 0.000 2.300 16 S HA 0.358 4.828 4.470 -0.000 0.000 0.172 16 S C -0.491 174.106 174.600 -0.005 0.000 1.484 16 S CA -0.343 57.852 58.200 -0.007 0.000 1.265 16 S CB 0.547 63.743 63.200 -0.008 0.000 1.313 16 S HN 0.673 nan 8.310 nan 0.000 0.387 17 V N 2.941 122.852 119.914 -0.004 0.000 2.479 17 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 17 V C 0.300 176.393 176.094 -0.002 0.000 1.031 17 V CA 0.278 62.577 62.300 -0.003 0.000 1.038 17 V CB 0.448 32.270 31.823 -0.002 0.000 0.981 17 V HN 0.577 nan 8.190 nan 0.000 0.478 18 E N 3.914 124.113 120.200 -0.002 0.000 2.218 18 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 18 E C -1.214 175.386 176.600 -0.001 0.000 0.879 18 E CA -0.714 55.685 56.400 -0.001 0.000 0.762 18 E CB 2.505 32.205 29.700 -0.002 0.000 1.166 18 E HN 0.416 nan 8.360 nan 0.000 0.415 19 V N 2.315 122.229 119.914 0.000 0.000 2.546 19 V HA 0.533 4.653 4.120 -0.000 0.000 0.284 19 V C 0.247 176.341 176.094 0.001 0.000 1.050 19 V CA -0.141 62.159 62.300 0.001 0.000 0.981 19 V CB 1.169 32.993 31.823 0.002 0.000 0.990 19 V HN 0.820 nan 8.190 nan 0.000 0.474 20 A N 6.035 128.856 122.820 0.001 0.000 2.347 20 A HA 0.871 5.191 4.320 -0.000 0.000 0.301 20 A C -1.896 175.689 177.584 0.002 0.000 1.163 20 A CA -1.488 50.549 52.037 0.001 0.000 0.860 20 A CB 0.764 19.764 19.000 0.000 0.000 1.367 20 A HN 0.616 nan 8.150 nan 0.000 0.461 21 P HA -0.094 nan 4.420 nan 0.000 0.202 21 P C 1.072 178.374 177.300 0.003 0.000 1.121 21 P CA 2.148 65.250 63.100 0.003 0.000 0.939 21 P CB 0.011 31.712 31.700 0.003 0.000 0.761 22 G N -1.068 107.733 108.800 0.001 0.000 3.820 22 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 22 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 22 G C 0.051 174.950 174.900 -0.002 0.000 1.152 22 G CA -0.243 44.857 45.100 0.000 0.000 0.921 22 G HN 0.241 nan 8.290 nan 0.000 0.544 23 R N -1.748 118.751 120.500 -0.001 0.000 2.728 23 R HA 0.522 4.862 4.340 -0.000 0.000 0.274 23 R C -2.351 173.947 176.300 -0.002 0.000 1.032 23 R CA -0.666 55.433 56.100 -0.002 0.000 0.866 23 R CB 0.798 31.097 30.300 -0.002 0.000 1.263 23 R HN -0.051 nan 8.270 nan 0.000 0.475 24 V N 1.459 121.372 119.914 -0.002 0.000 2.577 24 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 24 V C -0.488 175.606 176.094 -0.001 0.000 1.042 24 V CA -0.934 61.365 62.300 -0.002 0.000 0.872 24 V CB 2.089 33.910 31.823 -0.003 0.000 0.998 24 V HN 0.591 nan 8.190 nan 0.000 0.423 25 K N 3.964 124.364 120.400 -0.001 0.000 2.264 25 K HA 0.651 4.971 4.320 -0.000 0.000 0.277 25 K C -0.958 175.641 176.600 -0.001 0.000 1.067 25 K CA -0.467 55.819 56.287 -0.001 0.000 0.900 25 K CB 1.848 34.348 32.500 -0.001 0.000 1.124 25 K HN 0.429 nan 8.250 nan 0.000 0.469 26 V N 3.894 123.807 119.914 -0.001 0.000 2.435 26 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 26 V C -0.225 175.866 176.094 -0.006 0.000 1.030 26 V CA -0.834 61.465 62.300 -0.002 0.000 0.881 26 V CB 1.304 33.127 31.823 -0.000 0.000 0.983 26 V HN 0.679 nan 8.190 nan 0.000 0.445 27 K N 2.645 123.040 120.400 -0.008 0.000 2.267 27 K HA 0.891 5.211 4.320 -0.000 0.000 0.246 27 K C 0.049 176.639 176.600 -0.016 0.000 0.954 27 K CA -0.605 55.675 56.287 -0.012 0.000 0.824 27 K CB 2.569 35.063 32.500 -0.010 0.000 1.167 27 K HN 0.903 nan 8.250 nan 0.000 0.431 28 G N 0.598 109.385 108.800 -0.020 0.000 2.619 28 G HA2 0.262 4.222 3.960 -0.000 0.000 0.305 28 G HA3 0.262 4.222 3.960 -0.000 0.000 0.305 28 G C -2.478 172.405 174.900 -0.027 0.000 1.330 28 G CA -0.847 44.238 45.100 -0.025 0.000 0.789 28 G HN 0.248 nan 8.290 nan 0.000 0.487 29 P HA -0.083 nan 4.420 nan 0.000 0.216 29 P C 1.600 178.880 177.300 -0.032 0.000 1.150 29 P CA 1.249 64.331 63.100 -0.030 0.000 0.843 29 P CB 0.269 31.949 31.700 -0.034 0.000 0.787 30 K N -1.438 118.937 120.400 -0.040 0.000 2.305 30 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 30 K C 1.428 178.009 176.600 -0.031 0.000 1.047 30 K CA 1.014 57.277 56.287 -0.041 0.000 0.976 30 K CB -0.299 32.166 32.500 -0.057 0.000 0.765 30 K HN 0.289 nan 8.250 nan 0.000 0.474 31 G N 0.793 109.577 108.800 -0.027 0.000 2.278 31 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.265 31 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.265 31 G C -1.686 173.204 174.900 -0.017 0.000 1.329 31 G CA -0.649 44.439 45.100 -0.020 0.000 1.017 31 G HN 0.072 nan 8.290 nan 0.000 0.472 32 E N -0.712 119.481 120.200 -0.012 0.000 2.212 32 E HA 0.771 5.121 4.350 -0.000 0.000 0.270 32 E C -0.926 175.671 176.600 -0.004 0.000 0.956 32 E CA -0.853 55.542 56.400 -0.008 0.000 0.825 32 E CB 1.377 31.073 29.700 -0.007 0.000 1.167 32 E HN 0.545 nan 8.360 nan 0.000 0.400 33 L N 2.497 123.720 121.223 -0.000 0.000 2.482 33 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 33 L C -0.672 176.202 176.870 0.006 0.000 0.957 33 L CA -0.932 53.912 54.840 0.006 0.000 0.836 33 L CB 2.170 44.237 42.059 0.014 0.000 1.324 33 L HN 0.528 nan 8.230 nan 0.000 0.406 34 E N 2.045 122.248 120.200 0.005 0.000 2.283 34 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 34 E C -1.118 175.485 176.600 0.006 0.000 1.027 34 E CA -0.312 56.090 56.400 0.004 0.000 0.843 34 E CB 2.530 32.231 29.700 0.002 0.000 1.062 34 E HN 0.205 nan 8.360 nan 0.000 0.401 35 V N 5.876 125.792 119.914 0.004 0.000 2.445 35 V HA 0.172 4.292 4.120 -0.000 0.000 0.283 35 V C -2.279 173.814 176.094 -0.002 0.000 1.014 35 V CA -1.706 60.596 62.300 0.003 0.000 0.852 35 V CB 1.722 33.549 31.823 0.006 0.000 1.021 35 V HN 0.499 nan 8.190 nan 0.000 0.435 36 P HA 0.006 nan 4.420 nan 0.000 0.253 36 P C -0.207 177.088 177.300 -0.008 0.000 1.170 36 P CA 0.549 63.645 63.100 -0.005 0.000 0.806 36 P CB 0.546 32.242 31.700 -0.006 0.000 0.775 37 V N 3.815 123.725 119.914 -0.008 0.000 2.509 37 V HA 0.095 4.215 4.120 -0.000 0.000 0.284 37 V C 1.089 177.177 176.094 -0.010 0.000 1.047 37 V CA -0.294 61.999 62.300 -0.011 0.000 0.952 37 V CB 1.166 32.983 31.823 -0.010 0.000 0.988 37 V HN 0.482 nan 8.190 nan 0.000 0.469 38 S N 6.016 121.708 115.700 -0.014 0.000 2.560 38 S HA 0.054 4.524 4.470 -0.000 0.000 0.276 38 S C -1.376 173.221 174.600 -0.004 0.000 1.350 38 S CA -0.410 57.783 58.200 -0.013 0.000 1.024 38 S CB 0.532 63.721 63.200 -0.017 0.000 0.864 38 S HN 0.718 nan 8.310 nan 0.000 0.536 39 P HA -0.074 nan 4.420 nan 0.000 0.210 39 P C 0.589 177.898 177.300 0.015 0.000 1.192 39 P CA 0.829 63.931 63.100 0.004 0.000 0.913 39 P CB -0.092 31.609 31.700 0.002 0.000 0.774 40 E N -0.108 120.105 120.200 0.021 0.000 2.379 40 E HA 0.109 4.459 4.350 -0.000 0.000 0.209 40 E C -0.154 176.481 176.600 0.059 0.000 1.284 40 E CA 0.092 56.519 56.400 0.045 0.000 1.333 40 E CB -0.713 29.027 29.700 0.067 0.000 1.307 40 E HN 0.122 nan 8.360 nan 0.000 0.441 41 M N 1.286 120.911 119.600 0.042 0.000 2.465 41 M HA 0.400 4.880 4.480 -0.000 0.000 0.316 41 M C -0.291 176.032 176.300 0.038 0.000 1.121 41 M CA -0.854 54.476 55.300 0.050 0.000 0.934 41 M CB 1.858 34.476 32.600 0.031 0.000 1.692 41 M HN -0.016 nan 8.290 nan 0.000 0.444 42 R N 2.308 122.837 120.500 0.049 0.000 2.230 42 R HA 0.360 4.700 4.340 -0.000 0.000 0.337 42 R C -0.420 175.897 176.300 0.028 0.000 1.063 42 R CA -0.354 55.768 56.100 0.037 0.000 0.935 42 R CB -0.034 30.292 30.300 0.042 0.000 1.121 42 R HN 0.610 nan 8.270 nan 0.000 0.486 43 V N 1.990 121.913 119.914 0.015 0.000 2.149 43 V HA 0.154 4.274 4.120 -0.000 0.000 0.245 43 V C 0.891 176.990 176.094 0.009 0.000 1.349 43 V CA -0.832 61.472 62.300 0.006 0.000 1.289 43 V CB -0.211 31.611 31.823 -0.001 0.000 1.401 43 V HN 0.175 nan 8.190 nan 0.000 0.501 44 V N 3.456 123.379 119.914 0.015 0.000 2.963 44 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 44 V C 0.801 176.901 176.094 0.010 0.000 1.077 44 V CA -0.187 62.122 62.300 0.015 0.000 1.124 44 V CB 1.365 33.201 31.823 0.021 0.000 0.987 44 V HN 0.606 nan 8.190 nan 0.000 0.487 45 V N 2.170 122.090 119.914 0.009 0.000 2.647 45 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 45 V C 0.060 176.158 176.094 0.007 0.000 1.162 45 V CA -0.545 61.759 62.300 0.006 0.000 1.248 45 V CB 0.008 31.834 31.823 0.004 0.000 1.508 45 V HN 0.863 nan 8.190 nan 0.000 0.647 46 E N 1.812 122.017 120.200 0.009 0.000 2.414 46 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 46 E C 0.701 177.305 176.600 0.007 0.000 1.000 46 E CA 0.225 56.630 56.400 0.009 0.000 0.914 46 E CB 0.823 30.530 29.700 0.011 0.000 0.948 46 E HN 0.712 nan 8.360 nan 0.000 0.444 47 E N 0.927 121.130 120.200 0.006 0.000 3.374 47 E HA -0.274 4.076 4.350 -0.000 0.000 0.319 47 E C 0.892 177.494 176.600 0.003 0.000 1.492 47 E CA 1.127 57.530 56.400 0.004 0.000 1.899 47 E CB -1.159 28.544 29.700 0.005 0.000 1.894 47 E HN 0.691 nan 8.360 nan 0.000 0.484 48 G N 0.502 109.304 108.800 0.003 0.000 3.233 48 G HA2 0.377 4.337 3.960 -0.000 0.000 0.227 48 G HA3 0.377 4.337 3.960 -0.000 0.000 0.227 48 G C 0.310 175.211 174.900 0.002 0.000 1.175 48 G CA 0.547 45.647 45.100 0.001 0.000 0.781 48 G HN 0.391 nan 8.290 nan 0.000 0.542 49 V N -3.086 116.830 119.914 0.003 0.000 3.229 49 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 49 V C -0.524 175.572 176.094 0.005 0.000 1.206 49 V CA -1.185 61.117 62.300 0.004 0.000 1.051 49 V CB 1.811 33.638 31.823 0.006 0.000 1.183 49 V HN -0.150 nan 8.190 nan 0.000 0.466 50 V N 0.896 120.813 119.914 0.005 0.000 2.709 50 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 50 V C -0.228 175.870 176.094 0.007 0.000 1.062 50 V CA -0.609 61.693 62.300 0.004 0.000 0.901 50 V CB 1.800 33.623 31.823 -0.001 0.000 1.003 50 V HN 0.983 nan 8.190 nan 0.000 0.425 51 R N 2.290 122.796 120.500 0.011 0.000 2.892 51 R HA 0.941 5.281 4.340 -0.000 0.000 0.265 51 R C -1.737 174.574 176.300 0.018 0.000 1.025 51 R CA -0.911 55.202 56.100 0.021 0.000 0.982 51 R CB 2.596 32.915 30.300 0.032 0.000 1.185 51 R HN 0.445 nan 8.270 nan 0.000 0.484 52 V N 1.254 121.189 119.914 0.035 0.000 2.777 52 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 52 V C -0.832 175.369 176.094 0.178 0.000 1.112 52 V CA -0.752 61.567 62.300 0.031 0.000 0.917 52 V CB 2.324 34.091 31.823 -0.094 0.000 1.018 52 V HN 0.764 nan 8.190 nan 0.000 0.426 53 E N 2.972 123.280 120.200 0.180 0.000 2.378 53 E HA 0.706 5.056 4.350 -0.000 0.000 0.265 53 E C -1.065 175.679 176.600 0.238 0.000 0.932 53 E CA -1.147 55.392 56.400 0.231 0.000 0.795 53 E CB 2.968 32.730 29.700 0.104 0.000 1.296 53 E HN 0.725 nan 8.360 nan 0.000 0.438 54 R N 0.307 120.904 120.500 0.162 0.000 2.740 54 R HA 0.446 4.786 4.340 -0.000 0.000 0.282 54 R C -2.172 174.168 176.300 0.068 0.000 0.969 54 R CA -1.646 54.540 56.100 0.143 0.000 0.918 54 R CB 1.012 31.403 30.300 0.151 0.000 1.175 54 R HN 0.245 nan 8.270 nan 0.000 0.464 55 P HA -0.086 nan 4.420 nan 0.000 0.234 55 P C -0.217 177.052 177.300 -0.051 0.000 1.167 55 P CA 0.708 63.825 63.100 0.028 0.000 0.763 55 P CB 0.323 32.063 31.700 0.066 0.000 0.835 56 S N -1.734 113.906 115.700 -0.099 0.000 2.815 56 S HA 0.344 4.814 4.470 -0.000 0.000 0.296 56 S C -1.239 173.276 174.600 -0.142 0.000 1.224 56 S CA -0.616 57.476 58.200 -0.180 0.000 0.938 56 S CB 0.983 63.962 63.200 -0.368 0.000 1.285 56 S HN -0.165 nan 8.310 nan 0.000 0.549 57 D N 0.775 121.085 120.400 -0.149 0.000 2.952 57 D HA 0.385 5.025 4.640 -0.000 0.000 0.373 57 D C -0.391 175.868 176.300 -0.068 0.000 1.360 57 D CA -0.121 53.828 54.000 -0.084 0.000 0.788 57 D CB 0.190 40.951 40.800 -0.064 0.000 1.192 57 D HN 0.530 nan 8.370 nan 0.000 0.462 58 E N -0.416 119.733 120.200 -0.086 0.000 2.504 58 E HA 0.352 4.702 4.350 -0.000 0.000 0.253 58 E C 0.833 177.498 176.600 0.109 0.000 1.151 58 E CA -0.776 55.629 56.400 0.007 0.000 0.972 58 E CB 1.416 31.116 29.700 0.000 0.000 1.247 58 E HN -0.164 nan 8.360 nan 0.000 0.519 59 R N 0.694 121.264 120.500 0.117 0.000 2.057 59 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 59 R C 2.071 178.429 176.300 0.097 0.000 1.136 59 R CA 1.586 57.737 56.100 0.086 0.000 0.952 59 R CB -0.154 30.179 30.300 0.055 0.000 0.848 59 R HN 0.362 nan 8.270 nan 0.000 0.430 60 R N -0.994 119.569 120.500 0.105 0.000 2.193 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 60 R C 1.822 178.086 176.300 -0.060 0.000 1.110 60 R CA 1.573 57.669 56.100 -0.007 0.000 0.988 60 R CB -0.304 29.943 30.300 -0.089 0.000 0.871 60 R HN 0.435 nan 8.270 nan 0.000 0.458 61 H N -0.085 118.998 119.070 0.022 0.000 2.448 61 H HA 0.066 4.622 4.556 -0.000 0.000 0.292 61 H C 1.713 177.071 175.328 0.051 0.000 1.035 61 H CA 0.846 56.914 56.048 0.034 0.000 1.349 61 H CB 0.186 29.961 29.762 0.022 0.000 1.425 61 H HN 0.051 nan 8.280 nan 0.000 0.539 62 K N 0.291 120.783 120.400 0.152 0.000 2.009 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 62 K C 2.301 178.963 176.600 0.103 0.000 1.049 62 K CA 1.673 58.018 56.287 0.097 0.000 0.929 62 K CB -0.076 32.459 32.500 0.058 0.000 0.714 62 K HN 0.101 nan 8.250 nan 0.000 0.440 63 S N 1.628 117.369 115.700 0.068 0.000 2.359 63 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 63 S C 2.009 176.635 174.600 0.044 0.000 1.035 63 S CA 1.207 59.434 58.200 0.044 0.000 1.018 63 S CB -0.358 62.853 63.200 0.017 0.000 0.876 63 S HN 0.183 nan 8.310 nan 0.000 0.448 64 L N 0.794 122.036 121.223 0.031 0.000 2.042 64 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 64 L C 2.662 179.563 176.870 0.051 0.000 1.076 64 L CA 1.620 56.469 54.840 0.014 0.000 0.749 64 L CB -0.708 41.332 42.059 -0.030 0.000 0.893 64 L HN 0.490 nan 8.230 nan 0.000 0.432 65 H N 0.255 119.335 119.070 0.016 0.000 2.256 65 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 65 H C 2.040 177.377 175.328 0.015 0.000 1.071 65 H CA 2.013 58.074 56.048 0.022 0.000 1.280 65 H CB -0.225 29.558 29.762 0.034 0.000 1.370 65 H HN 0.306 nan 8.280 nan 0.000 0.490 66 G N 1.420 110.318 108.800 0.164 0.000 2.469 66 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 66 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 66 G C 1.889 176.786 174.900 -0.005 0.000 1.136 66 G CA 0.960 46.109 45.100 0.082 0.000 0.759 66 G HN 0.399 nan 8.290 nan 0.000 0.562 67 L N 1.528 122.748 121.223 -0.005 0.000 1.961 67 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 67 L C 3.297 180.139 176.870 -0.047 0.000 1.072 67 L CA 3.071 57.898 54.840 -0.021 0.000 0.749 67 L CB -1.269 40.781 42.059 -0.015 0.000 0.889 67 L HN 0.382 nan 8.230 nan 0.000 0.432 68 T N -2.575 111.935 114.554 -0.073 0.000 2.759 68 T HA -0.288 4.062 4.350 -0.000 0.000 0.269 68 T C 2.059 176.689 174.700 -0.116 0.000 1.042 68 T CA 1.402 63.449 62.100 -0.089 0.000 1.140 68 T CB -0.603 68.203 68.868 -0.103 0.000 0.864 68 T HN 0.400 nan 8.240 nan 0.000 0.455 69 R N 1.043 121.432 120.500 -0.184 0.000 2.115 69 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 69 R C 2.455 178.713 176.300 -0.070 0.000 1.133 69 R CA 2.495 58.493 56.100 -0.169 0.000 0.935 69 R CB -0.935 29.268 30.300 -0.163 0.000 0.853 69 R HN 0.491 nan 8.270 nan 0.000 0.433 70 T N 1.196 115.725 114.554 -0.042 0.000 2.851 70 T HA -0.073 4.277 4.350 -0.000 0.000 0.262 70 T C 1.589 176.283 174.700 -0.009 0.000 1.043 70 T CA 0.870 62.962 62.100 -0.014 0.000 1.140 70 T CB -0.219 68.645 68.868 -0.006 0.000 0.872 70 T HN 0.151 nan 8.240 nan 0.000 0.446 71 L N 1.390 122.601 121.223 -0.020 0.000 2.129 71 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 71 L C 1.838 178.706 176.870 -0.003 0.000 1.087 71 L CA 1.497 56.330 54.840 -0.012 0.000 0.757 71 L CB -0.676 41.370 42.059 -0.021 0.000 0.896 71 L HN 0.181 nan 8.230 nan 0.000 0.434 72 I N -0.540 120.021 120.570 -0.015 0.000 2.333 72 I HA -0.082 4.088 4.170 -0.000 0.000 0.246 72 I C 2.577 178.699 176.117 0.008 0.000 1.106 72 I CA 1.210 62.505 61.300 -0.009 0.000 1.411 72 I CB -1.891 36.093 38.000 -0.027 0.000 1.082 72 I HN 0.304 nan 8.210 nan 0.000 0.420 73 A N 1.281 124.107 122.820 0.011 0.000 2.019 73 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 73 A C 2.004 179.625 177.584 0.062 0.000 1.164 73 A CA 1.456 53.509 52.037 0.027 0.000 0.644 73 A CB -0.587 18.428 19.000 0.025 0.000 0.805 73 A HN 0.416 nan 8.150 nan 0.000 0.449 74 N N 0.781 119.527 118.700 0.075 0.000 2.135 74 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 74 N C 1.896 177.505 175.510 0.165 0.000 1.027 74 N CA 1.563 54.703 53.050 0.151 0.000 0.849 74 N CB -0.726 37.816 38.487 0.091 0.000 1.002 74 N HN 0.424 nan 8.380 nan 0.000 0.425 75 A N 0.991 123.864 122.820 0.088 0.000 1.940 75 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 75 A C 2.443 180.049 177.584 0.036 0.000 1.176 75 A CA 1.451 53.526 52.037 0.063 0.000 0.631 75 A CB -0.783 18.236 19.000 0.032 0.000 0.814 75 A HN 0.106 nan 8.150 nan 0.000 0.446 76 V N 0.313 120.243 119.914 0.027 0.000 2.229 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 76 V C 2.479 178.556 176.094 -0.029 0.000 1.042 76 V CA 2.047 64.347 62.300 0.000 0.000 1.000 76 V CB -0.683 31.142 31.823 0.004 0.000 0.637 76 V HN 0.397 nan 8.190 nan 0.000 0.446 77 K N 0.714 121.104 120.400 -0.015 0.000 2.160 77 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 77 K C 2.182 178.588 176.600 -0.323 0.000 1.047 77 K CA 1.600 57.827 56.287 -0.100 0.000 0.930 77 K CB -1.160 31.346 32.500 0.010 0.000 0.720 77 K HN 0.586 nan 8.250 nan 0.000 0.450 78 G N 0.982 109.636 108.800 -0.243 0.000 2.440 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 78 G C 1.371 176.133 174.900 -0.230 0.000 1.154 78 G CA 1.220 46.122 45.100 -0.331 0.000 0.767 78 G HN 0.301 nan 8.290 nan 0.000 0.552 79 V N -1.966 117.875 119.914 -0.122 0.000 3.596 79 V HA 0.350 4.470 4.120 -0.000 0.000 0.289 79 V C 1.768 177.806 176.094 -0.094 0.000 1.336 79 V CA 0.968 63.215 62.300 -0.089 0.000 1.137 79 V CB 0.329 32.124 31.823 -0.047 0.000 0.966 79 V HN 0.169 nan 8.190 nan 0.000 0.428 80 S N 1.314 116.938 115.700 -0.128 0.000 2.460 80 S HA 0.158 4.628 4.470 -0.000 0.000 0.185 80 S C 1.536 176.067 174.600 -0.114 0.000 0.908 80 S CA 0.897 59.035 58.200 -0.103 0.000 0.894 80 S CB -0.038 63.108 63.200 -0.091 0.000 0.855 80 S HN 0.681 nan 8.310 nan 0.000 0.574 81 E N 0.316 120.426 120.200 -0.151 0.000 2.460 81 E HA 0.383 4.733 4.350 -0.000 0.000 0.200 81 E C 0.686 177.183 176.600 -0.173 0.000 1.011 81 E CA 0.186 56.510 56.400 -0.128 0.000 0.912 81 E CB 0.593 30.238 29.700 -0.093 0.000 0.953 81 E HN 0.523 nan 8.360 nan 0.000 0.494 82 G N 0.682 109.298 108.800 -0.307 0.000 2.757 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.638 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.638 82 G C -1.069 173.565 174.900 -0.444 0.000 1.344 82 G CA -0.786 44.103 45.100 -0.351 0.000 0.855 82 G HN 0.183 nan 8.290 nan 0.000 0.537 83 Y N 0.353 120.652 120.300 -0.001 0.000 2.409 83 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 83 Y C 0.633 176.537 175.900 0.007 0.000 0.973 83 Y CA -0.122 57.981 58.100 0.005 0.000 1.064 83 Y CB 2.723 41.187 38.460 0.006 0.000 1.207 83 Y HN 1.134 nan 8.280 nan 0.000 0.452 84 S N 2.968 118.779 115.700 0.186 0.000 2.649 84 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 84 S C -1.570 173.087 174.600 0.095 0.000 1.176 84 S CA -1.138 57.128 58.200 0.110 0.000 0.988 84 S CB 1.556 64.799 63.200 0.072 0.000 1.071 84 S HN 0.408 nan 8.310 nan 0.000 0.478 85 K N 2.120 122.565 120.400 0.074 0.000 2.208 85 K HA 0.555 4.875 4.320 -0.000 0.000 0.247 85 K C -0.148 176.474 176.600 0.036 0.000 0.953 85 K CA -0.560 55.761 56.287 0.056 0.000 0.837 85 K CB 1.772 34.294 32.500 0.037 0.000 1.131 85 K HN 0.910 nan 8.250 nan 0.000 0.431 86 E N 2.331 122.553 120.200 0.037 0.000 2.232 86 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 86 E C -0.884 175.716 176.600 0.001 0.000 1.001 86 E CA -0.739 55.679 56.400 0.030 0.000 0.870 86 E CB 1.215 30.944 29.700 0.049 0.000 1.175 86 E HN 0.397 nan 8.360 nan 0.000 0.407 87 L N 1.803 123.032 121.223 0.009 0.000 2.482 87 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 87 L C -0.607 176.296 176.870 0.054 0.000 0.967 87 L CA -0.812 54.032 54.840 0.007 0.000 0.851 87 L CB 1.568 43.603 42.059 -0.040 0.000 1.242 87 L HN 0.350 nan 8.230 nan 0.000 0.404 88 L N 3.868 125.153 121.223 0.104 0.000 2.416 88 L HA 0.588 4.928 4.340 -0.000 0.000 0.262 88 L C -0.078 176.882 176.870 0.150 0.000 1.093 88 L CA -0.386 54.509 54.840 0.092 0.000 0.801 88 L CB 1.881 43.966 42.059 0.044 0.000 1.191 88 L HN 0.500 nan 8.230 nan 0.000 0.459 89 I N 1.973 122.605 120.570 0.105 0.000 2.534 89 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 89 I C -0.395 175.772 176.117 0.083 0.000 1.077 89 I CA -0.822 60.571 61.300 0.154 0.000 1.051 89 I CB 2.241 40.330 38.000 0.148 0.000 1.234 89 I HN 0.372 nan 8.210 nan 0.000 0.425 90 K N 3.660 124.112 120.400 0.087 0.000 2.267 90 K HA 0.886 5.206 4.320 -0.000 0.000 0.246 90 K C -0.139 176.380 176.600 -0.134 0.000 0.954 90 K CA -0.577 55.691 56.287 -0.031 0.000 0.824 90 K CB 2.231 34.678 32.500 -0.088 0.000 1.167 90 K HN 0.906 nan 8.250 nan 0.000 0.431 91 G N 0.971 109.690 108.800 -0.134 0.000 2.539 91 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 91 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 91 G C 0.305 175.234 174.900 0.049 0.000 1.258 91 G CA -0.681 44.294 45.100 -0.208 0.000 0.846 91 G HN 0.304 nan 8.290 nan 0.000 0.647 92 I N 1.749 122.376 120.570 0.095 0.000 2.070 92 I HA 0.102 4.272 4.170 -0.000 0.000 0.224 92 I C 3.132 179.352 176.117 0.172 0.000 1.049 92 I CA 2.428 63.796 61.300 0.113 0.000 1.334 92 I CB -0.900 37.150 38.000 0.083 0.000 1.095 92 I HN 0.916 nan 8.210 nan 0.000 0.391 93 G N -0.619 108.296 108.800 0.191 0.000 2.499 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 93 G C 0.366 175.338 174.900 0.120 0.000 1.109 93 G CA 0.278 45.445 45.100 0.112 0.000 0.749 93 G HN 0.283 nan 8.290 nan 0.000 0.568 94 Y N 1.834 122.148 120.300 0.024 0.000 2.828 94 Y HA 0.221 4.771 4.550 -0.000 0.000 0.359 94 Y C 1.283 177.203 175.900 0.034 0.000 1.258 94 Y CA 0.218 58.342 58.100 0.040 0.000 1.652 94 Y CB -0.268 38.226 38.460 0.057 0.000 1.232 94 Y HN 0.421 nan 8.280 nan 0.000 0.513 95 R N 1.261 121.822 120.500 0.101 0.000 3.015 95 R HA 0.995 5.335 4.340 -0.000 0.000 0.258 95 R C -1.770 174.547 176.300 0.029 0.000 1.172 95 R CA -1.331 54.809 56.100 0.067 0.000 1.003 95 R CB 1.298 31.624 30.300 0.044 0.000 1.326 95 R HN 0.348 nan 8.270 nan 0.000 0.449 96 A N 0.638 123.465 122.820 0.012 0.000 2.513 96 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 96 A C -1.379 176.195 177.584 -0.017 0.000 1.052 96 A CA -0.825 51.204 52.037 -0.014 0.000 0.714 96 A CB 1.793 20.779 19.000 -0.022 0.000 1.279 96 A HN 0.594 nan 8.150 nan 0.000 0.397 97 R N 1.739 122.222 120.500 -0.029 0.000 2.320 97 R HA 0.369 4.709 4.340 -0.000 0.000 0.319 97 R C -0.946 175.338 176.300 -0.026 0.000 0.969 97 R CA -0.868 55.220 56.100 -0.021 0.000 0.857 97 R CB 1.577 31.865 30.300 -0.020 0.000 1.160 97 R HN 0.683 nan 8.270 nan 0.000 0.491 98 L N 4.434 125.650 121.223 -0.013 0.000 2.513 98 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 98 L C -0.629 176.247 176.870 0.010 0.000 1.187 98 L CA 0.561 55.401 54.840 0.001 0.000 0.895 98 L CB 0.992 43.067 42.059 0.027 0.000 1.147 98 L HN 0.324 nan 8.230 nan 0.000 0.483 99 V N 7.729 127.653 119.914 0.015 0.000 2.250 99 V HA 0.569 4.689 4.120 -0.000 0.000 0.268 99 V C 1.044 177.161 176.094 0.039 0.000 1.043 99 V CA 0.254 62.565 62.300 0.019 0.000 0.814 99 V CB -0.274 31.552 31.823 0.005 0.000 1.072 99 V HN 1.188 nan 8.190 nan 0.000 0.451 100 G N 6.143 114.966 108.800 0.040 0.000 2.686 100 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.329 100 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.329 100 G C 0.939 175.883 174.900 0.073 0.000 1.187 100 G CA 1.329 46.456 45.100 0.045 0.000 0.965 100 G HN 0.632 nan 8.290 nan 0.000 0.549 101 R N 1.100 121.649 120.500 0.081 0.000 2.040 101 R HA 0.651 4.991 4.340 -0.000 0.000 0.219 101 R C 2.076 178.529 176.300 0.255 0.000 1.216 101 R CA 1.156 57.328 56.100 0.119 0.000 0.952 101 R CB -1.194 29.148 30.300 0.071 0.000 0.833 101 R HN 1.243 nan 8.270 nan 0.000 0.456 102 A N 2.394 125.335 122.820 0.203 0.000 2.492 102 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 102 A C 0.127 177.754 177.584 0.072 0.000 1.078 102 A CA -0.106 52.048 52.037 0.195 0.000 0.773 102 A CB -0.309 18.751 19.000 0.100 0.000 1.023 102 A HN 0.464 nan 8.150 nan 0.000 0.504 103 L N -0.702 120.467 121.223 -0.089 0.000 2.356 103 L HA 0.718 5.058 4.340 -0.000 0.000 0.277 103 L C -0.183 176.608 176.870 -0.133 0.000 0.996 103 L CA -0.736 54.020 54.840 -0.140 0.000 0.822 103 L CB 1.763 43.661 42.059 -0.269 0.000 1.256 103 L HN 0.707 nan 8.230 nan 0.000 0.413 104 E N 6.529 126.677 120.200 -0.086 0.000 2.134 104 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 104 E C -1.705 174.848 176.600 -0.078 0.000 0.959 104 E CA -0.649 55.702 56.400 -0.083 0.000 0.783 104 E CB 1.626 31.284 29.700 -0.071 0.000 1.095 104 E HN 0.741 nan 8.360 nan 0.000 0.399 105 L N 2.358 123.534 121.223 -0.079 0.000 2.439 105 L HA 0.419 4.759 4.340 -0.000 0.000 0.270 105 L C -0.164 176.678 176.870 -0.046 0.000 0.972 105 L CA -0.920 53.886 54.840 -0.057 0.000 0.836 105 L CB 0.302 42.331 42.059 -0.052 0.000 1.255 105 L HN 0.408 nan 8.230 nan 0.000 0.404 106 T N -0.187 114.339 114.554 -0.047 0.000 2.729 106 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 106 T C 0.734 175.369 174.700 -0.108 0.000 0.928 106 T CA -0.369 61.701 62.100 -0.050 0.000 1.045 106 T CB 1.173 70.006 68.868 -0.057 0.000 0.902 106 T HN 0.758 nan 8.240 nan 0.000 0.500 107 V N -0.455 119.381 119.914 -0.131 0.000 2.841 107 V HA 0.757 4.877 4.120 -0.000 0.000 0.363 107 V C 0.929 176.483 176.094 -0.900 0.000 1.330 107 V CA -0.267 61.734 62.300 -0.498 0.000 1.207 107 V CB -0.350 31.395 31.823 -0.130 0.000 1.318 107 V HN 1.420 nan 8.190 nan 0.000 0.603 108 G N 0.390 108.804 108.800 -0.643 0.000 2.145 108 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.176 108 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.176 108 G C -0.620 173.837 174.900 -0.739 0.000 1.013 108 G CA 0.002 44.704 45.100 -0.663 0.000 0.689 108 G HN 0.579 nan 8.290 nan 0.000 0.506 109 F N 0.166 120.046 119.950 -0.118 0.000 2.565 109 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 109 F C 1.504 177.291 175.800 -0.021 0.000 1.091 109 F CA -0.298 57.676 58.000 -0.043 0.000 0.915 109 F CB 1.905 40.893 39.000 -0.019 0.000 1.208 109 F HN 0.113 nan 8.300 nan 0.000 0.453 110 S N -0.373 115.438 115.700 0.185 0.000 2.469 110 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 110 S C 0.295 174.982 174.600 0.146 0.000 0.998 110 S CA 1.068 59.341 58.200 0.120 0.000 0.957 110 S CB -0.750 62.511 63.200 0.102 0.000 0.764 110 S HN 0.712 nan 8.310 nan 0.000 0.514 111 H N 3.065 122.185 119.070 0.085 0.000 2.511 111 H HA 0.486 5.042 4.556 -0.000 0.000 0.328 111 H C -2.820 172.521 175.328 0.023 0.000 1.044 111 H CA -2.026 54.042 56.048 0.034 0.000 1.212 111 H CB 1.217 30.983 29.762 0.005 0.000 1.428 111 H HN 0.014 nan 8.280 nan 0.000 0.483 112 P HA -0.049 nan 4.420 nan 0.000 0.263 112 P C -0.521 176.601 177.300 -0.297 0.000 1.195 112 P CA -0.068 62.851 63.100 -0.302 0.000 0.762 112 P CB 0.861 32.384 31.700 -0.294 0.000 0.799 113 V N 4.999 124.841 119.914 -0.120 0.000 2.427 113 V HA 0.043 4.163 4.120 -0.000 0.000 0.268 113 V C 0.711 176.758 176.094 -0.078 0.000 1.046 113 V CA -0.260 61.996 62.300 -0.074 0.000 0.970 113 V CB 1.059 32.826 31.823 -0.093 0.000 1.001 113 V HN 0.268 nan 8.190 nan 0.000 0.476 114 V N 6.397 126.289 119.914 -0.037 0.000 2.350 114 V HA 0.308 4.428 4.120 -0.000 0.000 0.276 114 V C 0.058 176.131 176.094 -0.036 0.000 1.028 114 V CA -0.472 61.808 62.300 -0.034 0.000 0.860 114 V CB 1.596 33.422 31.823 0.004 0.000 0.990 114 V HN 0.598 nan 8.190 nan 0.000 0.453 115 V N 5.120 124.992 119.914 -0.069 0.000 2.311 115 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 115 V C 0.491 176.598 176.094 0.022 0.000 1.022 115 V CA -0.548 61.706 62.300 -0.076 0.000 0.830 115 V CB 1.245 32.933 31.823 -0.224 0.000 1.012 115 V HN 0.994 nan 8.190 nan 0.000 0.452 116 E N 8.000 128.245 120.200 0.074 0.000 2.442 116 E HA 0.081 4.431 4.350 -0.000 0.000 0.262 116 E C -2.266 174.503 176.600 0.281 0.000 1.004 116 E CA -1.158 55.321 56.400 0.131 0.000 0.928 116 E CB 1.032 30.779 29.700 0.079 0.000 0.937 116 E HN 0.426 nan 8.360 nan 0.000 0.446 117 P HA 0.276 nan 4.420 nan 0.000 0.270 117 P C -2.517 174.775 177.300 -0.012 0.000 1.551 117 P CA -1.623 61.564 63.100 0.145 0.000 1.049 117 P CB 0.793 32.528 31.700 0.058 0.000 1.397 118 P HA 0.068 nan 4.420 nan 0.000 0.270 118 P C 0.035 177.293 177.300 -0.070 0.000 1.227 118 P CA 0.044 63.128 63.100 -0.027 0.000 0.788 118 P CB 1.108 32.802 31.700 -0.009 0.000 0.926 119 E N -0.233 119.941 120.200 -0.044 0.000 2.316 119 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 119 E C 0.901 177.469 176.600 -0.052 0.000 1.029 119 E CA 0.358 56.729 56.400 -0.048 0.000 0.871 119 E CB -0.327 29.356 29.700 -0.028 0.000 1.022 119 E HN 0.768 nan 8.360 nan 0.000 0.418 120 G N 3.746 112.509 108.800 -0.062 0.000 2.157 120 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 120 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 120 G C -0.208 174.649 174.900 -0.073 0.000 0.982 120 G CA 0.193 45.262 45.100 -0.051 0.000 0.650 120 G HN 0.456 nan 8.290 nan 0.000 0.527 121 I N 0.851 121.341 120.570 -0.134 0.000 2.619 121 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 121 I C -0.017 175.873 176.117 -0.378 0.000 1.100 121 I CA -0.183 60.991 61.300 -0.209 0.000 1.043 121 I CB 2.609 40.484 38.000 -0.208 0.000 1.239 121 I HN 0.286 nan 8.210 nan 0.000 0.420 122 T N 2.035 116.366 114.554 -0.372 0.000 3.198 122 T HA 0.458 4.808 4.350 -0.000 0.000 0.352 122 T C -0.406 174.126 174.700 -0.278 0.000 1.197 122 T CA -0.663 61.184 62.100 -0.421 0.000 1.427 122 T CB -0.571 68.185 68.868 -0.187 0.000 0.983 122 T HN 0.202 nan 8.240 nan 0.000 0.560 123 F N 0.156 120.107 119.950 0.001 0.000 2.602 123 F HA 0.631 5.158 4.527 -0.000 0.000 0.367 123 F C 0.689 176.490 175.800 0.000 0.000 1.126 123 F CA -0.886 57.114 58.000 -0.001 0.000 1.321 123 F CB 0.345 39.340 39.000 -0.008 0.000 1.094 123 F HN 0.342 nan 8.300 nan 0.000 0.594 124 E N 1.070 121.402 120.200 0.221 0.000 2.244 124 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 124 E C -1.547 175.111 176.600 0.096 0.000 0.914 124 E CA -0.882 55.599 56.400 0.134 0.000 0.794 124 E CB 2.502 32.250 29.700 0.079 0.000 1.210 124 E HN 0.524 nan 8.360 nan 0.000 0.414 125 V N 5.970 125.924 119.914 0.067 0.000 2.320 125 V HA 0.196 4.316 4.120 -0.000 0.000 0.268 125 V C -1.546 174.567 176.094 0.031 0.000 1.021 125 V CA -1.016 61.307 62.300 0.040 0.000 0.813 125 V CB 1.230 33.068 31.823 0.024 0.000 1.054 125 V HN 0.544 nan 8.190 nan 0.000 0.444 126 P HA 0.024 nan 4.420 nan 0.000 0.220 126 P C 0.261 177.573 177.300 0.019 0.000 1.152 126 P CA 0.938 64.052 63.100 0.024 0.000 0.812 126 P CB 1.037 32.752 31.700 0.024 0.000 0.792 127 E N -1.168 119.044 120.200 0.019 0.000 2.429 127 E HA 0.213 4.563 4.350 -0.000 0.000 0.276 127 E C -2.183 174.427 176.600 0.017 0.000 0.953 127 E CA -2.171 54.239 56.400 0.017 0.000 0.787 127 E CB 1.806 31.516 29.700 0.016 0.000 1.307 127 E HN -0.158 nan 8.360 nan 0.000 0.458 128 P HA -0.200 nan 4.420 nan 0.000 0.223 128 P C 1.055 178.372 177.300 0.030 0.000 1.144 128 P CA 1.524 64.636 63.100 0.020 0.000 0.783 128 P CB 0.163 31.876 31.700 0.022 0.000 0.771 129 T N -3.587 110.985 114.554 0.030 0.000 3.044 129 T HA 0.138 4.488 4.350 -0.000 0.000 0.237 129 T C 1.197 175.918 174.700 0.036 0.000 1.001 129 T CA -0.139 61.985 62.100 0.039 0.000 1.160 129 T CB -0.371 68.516 68.868 0.031 0.000 0.889 129 T HN -0.033 nan 8.240 nan 0.000 0.442 130 R N 0.889 121.406 120.500 0.027 0.000 2.438 130 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 130 R C -1.375 174.940 176.300 0.025 0.000 1.077 130 R CA -0.284 55.832 56.100 0.027 0.000 1.034 130 R CB 1.275 31.590 30.300 0.025 0.000 0.993 130 R HN 0.185 nan 8.270 nan 0.000 0.459 131 V N 4.737 124.665 119.914 0.023 0.000 2.532 131 V HA 0.280 4.400 4.120 -0.000 0.000 0.294 131 V C -0.309 175.806 176.094 0.035 0.000 1.036 131 V CA -0.971 61.342 62.300 0.022 0.000 0.876 131 V CB 1.535 33.353 31.823 -0.008 0.000 1.012 131 V HN 0.693 nan 8.190 nan 0.000 0.432 132 R N 2.685 123.219 120.500 0.058 0.000 2.546 132 R HA 0.669 5.009 4.340 -0.000 0.000 0.266 132 R C -0.657 175.707 176.300 0.107 0.000 1.086 132 R CA -0.573 55.567 56.100 0.066 0.000 1.160 132 R CB 1.534 31.870 30.300 0.060 0.000 1.138 132 R HN 0.413 nan 8.270 nan 0.000 0.567 133 V N 1.542 121.511 119.914 0.093 0.000 2.320 133 V HA 0.141 4.261 4.120 -0.000 0.000 0.268 133 V C -0.248 175.889 176.094 0.072 0.000 1.021 133 V CA -0.551 61.818 62.300 0.115 0.000 0.813 133 V CB 1.094 32.973 31.823 0.092 0.000 1.054 133 V HN 0.650 nan 8.190 nan 0.000 0.444 134 S N 2.540 118.265 115.700 0.043 0.000 2.564 134 S HA 0.773 5.243 4.470 -0.000 0.000 0.278 134 S C 0.675 175.269 174.600 -0.010 0.000 1.333 134 S CA 0.343 58.552 58.200 0.015 0.000 1.048 134 S CB 1.553 64.748 63.200 -0.008 0.000 0.900 134 S HN 1.043 nan 8.310 nan 0.000 0.505 135 G N 0.447 109.262 108.800 0.026 0.000 2.570 135 G HA2 0.505 4.465 3.960 -0.000 0.000 0.310 135 G HA3 0.505 4.465 3.960 -0.000 0.000 0.310 135 G C -0.866 174.070 174.900 0.061 0.000 1.266 135 G CA -0.621 44.498 45.100 0.032 0.000 0.825 135 G HN 0.683 nan 8.290 nan 0.000 0.483 136 I N -2.390 118.240 120.570 0.099 0.000 4.263 136 I HA 0.456 4.626 4.170 -0.000 0.000 0.335 136 I C -0.680 175.573 176.117 0.227 0.000 1.389 136 I CA -0.805 60.549 61.300 0.090 0.000 1.156 136 I CB 1.436 39.447 38.000 0.017 0.000 1.510 136 I HN 0.322 nan 8.210 nan 0.000 0.566 137 D N 1.342 121.934 120.400 0.319 0.000 2.977 137 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 137 D C 0.173 176.476 176.300 0.005 0.000 1.267 137 D CA -0.263 53.868 54.000 0.219 0.000 0.884 137 D CB 2.178 43.031 40.800 0.089 0.000 1.667 137 D HN -0.004 nan 8.370 nan 0.000 0.536 138 K N 1.594 121.824 120.400 -0.282 0.000 2.026 138 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 138 K C 1.691 178.181 176.600 -0.183 0.000 1.048 138 K CA 1.341 57.352 56.287 -0.459 0.000 0.929 138 K CB 0.064 32.253 32.500 -0.518 0.000 0.713 138 K HN 0.289 nan 8.250 nan 0.000 0.439 139 Q N 1.827 121.566 119.800 -0.103 0.000 2.112 139 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 139 Q C 1.494 177.475 176.000 -0.031 0.000 0.987 139 Q CA 1.906 57.679 55.803 -0.051 0.000 0.858 139 Q CB 0.033 28.754 28.738 -0.029 0.000 0.905 139 Q HN 0.203 nan 8.270 nan 0.000 0.420 140 K N -0.902 119.485 120.400 -0.022 0.000 1.967 140 K HA -0.067 4.253 4.320 -0.000 0.000 0.212 140 K C 2.078 178.678 176.600 -0.001 0.000 1.044 140 K CA 1.556 57.841 56.287 -0.003 0.000 0.942 140 K CB -0.479 32.026 32.500 0.009 0.000 0.726 140 K HN 0.059 nan 8.250 nan 0.000 0.440 141 V N 1.454 121.365 119.914 -0.005 0.000 2.380 141 V HA -0.248 3.871 4.120 -0.000 0.000 0.251 141 V C 2.378 178.471 176.094 -0.002 0.000 1.063 141 V CA 2.197 64.501 62.300 0.006 0.000 1.055 141 V CB -1.261 30.569 31.823 0.011 0.000 0.657 141 V HN 0.588 nan 8.190 nan 0.000 0.455 142 G N -1.062 107.725 108.800 -0.023 0.000 2.446 142 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 142 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 142 G C 1.516 176.435 174.900 0.032 0.000 1.168 142 G CA 0.674 45.778 45.100 0.006 0.000 0.771 142 G HN 0.471 nan 8.290 nan 0.000 0.551 143 Q N 0.085 119.896 119.800 0.018 0.000 2.049 143 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 143 Q C 3.048 179.065 176.000 0.029 0.000 0.971 143 Q CA 1.002 56.820 55.803 0.026 0.000 0.833 143 Q CB -0.751 27.997 28.738 0.017 0.000 0.896 143 Q HN 0.394 nan 8.270 nan 0.000 0.434 144 V N 1.590 121.524 119.914 0.033 0.000 2.332 144 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 144 V C 2.460 178.561 176.094 0.011 0.000 1.055 144 V CA 1.917 64.249 62.300 0.054 0.000 1.038 144 V CB -1.226 30.653 31.823 0.094 0.000 0.651 144 V HN 0.327 nan 8.190 nan 0.000 0.450 145 A N 0.045 122.847 122.820 -0.030 0.000 1.883 145 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 145 A C 2.436 179.900 177.584 -0.200 0.000 1.186 145 A CA 2.364 54.294 52.037 -0.178 0.000 0.624 145 A CB -0.876 18.003 19.000 -0.202 0.000 0.822 145 A HN 0.596 nan 8.150 nan 0.000 0.444 146 A N 0.166 122.985 122.820 -0.002 0.000 1.898 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 146 A C 1.848 179.450 177.584 0.030 0.000 1.181 146 A CA 1.629 53.723 52.037 0.095 0.000 0.620 146 A CB -0.961 18.114 19.000 0.125 0.000 0.819 146 A HN 0.728 nan 8.150 nan 0.000 0.442 147 N N -0.061 118.645 118.700 0.010 0.000 2.192 147 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 147 N C 1.453 176.950 175.510 -0.023 0.000 1.013 147 N CA 1.377 54.428 53.050 0.001 0.000 0.863 147 N CB -0.233 38.261 38.487 0.012 0.000 0.990 147 N HN 0.396 nan 8.380 nan 0.000 0.430 148 I N 0.994 121.535 120.570 -0.048 0.000 2.193 148 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 148 I C 2.417 178.511 176.117 -0.039 0.000 1.084 148 I CA 1.124 62.383 61.300 -0.068 0.000 1.365 148 I CB -1.191 36.745 38.000 -0.108 0.000 1.064 148 I HN 0.150 nan 8.210 nan 0.000 0.410 149 R N 1.487 121.967 120.500 -0.033 0.000 2.152 149 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 149 R C 2.228 178.545 176.300 0.030 0.000 1.117 149 R CA 1.445 57.560 56.100 0.025 0.000 0.981 149 R CB -0.120 30.263 30.300 0.138 0.000 0.870 149 R HN 0.313 nan 8.270 nan 0.000 0.451 150 A N 1.331 124.164 122.820 0.022 0.000 1.972 150 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 150 A C 1.968 179.554 177.584 0.003 0.000 1.169 150 A CA 1.079 53.124 52.037 0.014 0.000 0.635 150 A CB -0.341 18.663 19.000 0.007 0.000 0.810 150 A HN 0.292 nan 8.150 nan 0.000 0.446 151 I N -1.207 119.357 120.570 -0.010 0.000 2.127 151 I HA -0.122 4.048 4.170 -0.000 0.000 0.241 151 I C 1.390 177.531 176.117 0.040 0.000 1.075 151 I CA 1.454 62.732 61.300 -0.037 0.000 1.334 151 I CB -0.914 37.055 38.000 -0.050 0.000 1.040 151 I HN 0.343 nan 8.210 nan 0.000 0.405 152 R N 1.165 121.732 120.500 0.112 0.000 2.855 152 R HA 0.263 4.603 4.340 -0.000 0.000 0.261 152 R C -0.554 175.818 176.300 0.120 0.000 1.826 152 R CA -0.304 55.926 56.100 0.217 0.000 1.435 152 R CB 0.439 30.955 30.300 0.360 0.000 1.383 152 R HN 0.021 nan 8.270 nan 0.000 0.583 153 K N 2.953 123.389 120.400 0.060 0.000 2.494 153 K HA 0.076 4.396 4.320 -0.000 0.000 0.273 153 K C -2.124 174.430 176.600 -0.077 0.000 0.970 153 K CA -1.093 55.178 56.287 -0.027 0.000 0.963 153 K CB 0.253 32.735 32.500 -0.030 0.000 0.913 153 K HN 0.329 nan 8.250 nan 0.000 0.502 154 P HA -0.053 nan 4.420 nan 0.000 0.265 154 P C -0.634 176.573 177.300 -0.156 0.000 1.193 154 P CA 0.105 63.022 63.100 -0.305 0.000 0.765 154 P CB 0.701 32.034 31.700 -0.611 0.000 0.823 155 S N 2.905 118.538 115.700 -0.110 0.000 2.466 155 S HA 0.229 4.699 4.470 -0.000 0.000 0.286 155 S C 1.426 175.892 174.600 -0.223 0.000 1.221 155 S CA -0.174 57.925 58.200 -0.169 0.000 1.091 155 S CB -0.579 62.471 63.200 -0.250 0.000 0.956 155 S HN 0.464 nan 8.310 nan 0.000 0.501 156 A N 5.105 127.753 122.820 -0.287 0.000 2.248 156 A HA 0.070 4.390 4.320 -0.000 0.000 0.210 156 A C 0.907 178.221 177.584 -0.449 0.000 1.174 156 A CA 0.911 52.730 52.037 -0.364 0.000 0.750 156 A CB -0.437 18.293 19.000 -0.449 0.000 0.780 156 A HN 0.935 nan 8.150 nan 0.000 0.478 157 Y N -1.092 119.068 120.300 -0.234 0.000 2.535 157 Y HA 0.160 4.710 4.550 -0.000 0.000 0.266 157 Y C 1.670 177.504 175.900 -0.110 0.000 1.088 157 Y CA 0.447 58.435 58.100 -0.186 0.000 1.285 157 Y CB 0.180 38.532 38.460 -0.179 0.000 1.166 157 Y HN 0.627 nan 8.280 nan 0.000 0.525 158 H N -2.313 116.839 119.070 0.136 0.000 4.325 158 H HA 0.439 4.995 4.556 -0.000 0.000 0.440 158 H C -0.835 174.529 175.328 0.060 0.000 1.251 158 H CA -0.813 55.280 56.048 0.074 0.000 0.795 158 H CB 0.606 30.397 29.762 0.049 0.000 1.013 158 H HN -0.170 nan 8.280 nan 0.000 0.798 159 E N 0.897 121.232 120.200 0.225 0.000 2.141 159 E HA 0.462 4.812 4.350 -0.000 0.000 0.259 159 E C -0.946 175.688 176.600 0.056 0.000 0.883 159 E CA -0.317 56.158 56.400 0.126 0.000 0.744 159 E CB 2.037 31.754 29.700 0.027 0.000 1.150 159 E HN 0.254 nan 8.360 nan 0.000 0.420 160 K N 0.742 121.177 120.400 0.058 0.000 2.571 160 K HA 0.675 4.995 4.320 -0.000 0.000 0.289 160 K C -0.335 176.278 176.600 0.022 0.000 1.028 160 K CA -0.522 55.640 56.287 -0.207 0.000 0.895 160 K CB 2.184 34.404 32.500 -0.466 0.000 1.534 160 K HN 0.595 nan 8.250 nan 0.000 0.421 161 G N 0.683 109.508 108.800 0.041 0.000 2.760 161 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.246 161 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.246 161 G C -0.808 174.247 174.900 0.259 0.000 1.359 161 G CA -0.368 44.877 45.100 0.241 0.000 0.861 161 G HN 0.597 nan 8.290 nan 0.000 0.541 162 I N -1.436 119.227 120.570 0.155 0.000 2.336 162 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 162 I C -0.723 175.462 176.117 0.112 0.000 0.991 162 I CA -1.132 60.279 61.300 0.186 0.000 1.227 162 I CB 0.790 38.855 38.000 0.108 0.000 1.366 162 I HN 0.445 nan 8.210 nan 0.000 0.466 163 Y N 4.571 124.923 120.300 0.087 0.000 2.496 163 Y HA 0.427 4.977 4.550 -0.000 0.000 0.331 163 Y C 0.694 176.690 175.900 0.159 0.000 1.140 163 Y CA -0.536 57.649 58.100 0.142 0.000 1.166 163 Y CB 0.792 39.312 38.460 0.101 0.000 1.249 163 Y HN 0.409 nan 8.280 nan 0.000 0.479 164 Y N 0.867 121.265 120.300 0.163 0.000 2.159 164 Y HA 0.117 4.667 4.550 -0.000 0.000 0.263 164 Y C 1.675 177.640 175.900 0.108 0.000 1.082 164 Y CA 1.871 60.033 58.100 0.105 0.000 1.072 164 Y CB -0.491 38.010 38.460 0.069 0.000 1.003 164 Y HN 0.608 nan 8.280 nan 0.000 0.474 165 A N -1.429 121.574 122.820 0.306 0.000 2.374 165 A HA 0.406 4.726 4.320 -0.000 0.000 0.212 165 A C 0.622 178.285 177.584 0.131 0.000 1.747 165 A CA 0.288 52.426 52.037 0.169 0.000 1.235 165 A CB -0.949 18.128 19.000 0.128 0.000 0.997 165 A HN 0.411 nan 8.150 nan 0.000 0.456 166 G N -0.079 108.816 108.800 0.158 0.000 2.522 166 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 166 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 166 G C -0.128 174.833 174.900 0.102 0.000 1.210 166 G CA -0.510 44.645 45.100 0.092 0.000 0.960 166 G HN 0.434 nan 8.290 nan 0.000 0.497 167 E N 0.746 120.982 120.200 0.059 0.000 2.537 167 E HA 0.019 4.369 4.350 -0.000 0.000 0.269 167 E C -1.832 174.829 176.600 0.101 0.000 1.038 167 E CA -0.363 56.068 56.400 0.052 0.000 0.977 167 E CB 0.077 29.794 29.700 0.027 0.000 0.973 167 E HN 0.299 nan 8.360 nan 0.000 0.456 168 P HA -0.032 nan 4.420 nan 0.000 0.279 168 P C 0.426 177.797 177.300 0.118 0.000 1.239 168 P CA -0.121 63.054 63.100 0.125 0.000 0.789 168 P CB 1.373 33.089 31.700 0.026 0.000 0.933 169 V N 3.340 123.351 119.914 0.162 0.000 2.913 169 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 169 V C 1.003 177.106 176.094 0.014 0.000 1.098 169 V CA 1.064 63.392 62.300 0.048 0.000 1.121 169 V CB -1.118 30.702 31.823 -0.006 0.000 0.714 169 V HN 0.774 nan 8.190 nan 0.000 0.487 170 R N 0.000 120.524 120.500 0.040 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.117 56.100 0.029 0.000 0.921 170 R CB 0.000 30.311 30.300 0.018 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535