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 2x9u_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 0.000 177.293 177.300 -0.012 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 K N 0.949 121.342 120.400 -0.011 0.000 5.315 13 K HA 0.053 4.373 4.320 -0.000 0.000 0.726 13 K C 0.746 177.340 176.600 -0.011 0.000 2.389 13 K CA 1.059 57.339 56.287 -0.011 0.000 1.829 13 K CB -1.064 31.427 32.500 -0.014 0.000 2.922 13 K HN 1.021 nan 8.250 nan 0.000 0.140 14 G N 0.855 109.649 108.800 -0.009 0.000 2.477 14 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.310 14 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.310 14 G C 0.317 175.213 174.900 -0.008 0.000 0.876 14 G CA 0.753 45.848 45.100 -0.008 0.000 0.929 14 G HN 1.287 nan 8.290 nan 0.000 0.507 15 V N -3.595 116.314 119.914 -0.007 0.000 2.525 15 V HA 0.753 4.873 4.120 -0.000 0.000 0.299 15 V C 0.182 176.274 176.094 -0.004 0.000 1.034 15 V CA -0.812 61.485 62.300 -0.006 0.000 0.863 15 V CB 1.935 33.753 31.823 -0.008 0.000 0.999 15 V HN 0.198 nan 8.190 nan 0.000 0.423 16 S N 3.966 119.664 115.700 -0.003 0.000 3.072 16 S HA 0.269 4.739 4.470 -0.000 0.000 0.306 16 S C 0.204 174.803 174.600 -0.002 0.000 1.207 16 S CA -0.285 57.914 58.200 -0.002 0.000 1.008 16 S CB 0.312 63.512 63.200 -0.001 0.000 1.390 16 S HN 0.728 nan 8.310 nan 0.000 0.523 17 V N 4.857 124.770 119.914 -0.002 0.000 2.287 17 V HA 0.124 4.244 4.120 -0.000 0.000 0.246 17 V C 0.584 176.677 176.094 -0.001 0.000 1.165 17 V CA -0.211 62.088 62.300 -0.002 0.000 1.088 17 V CB -0.336 31.485 31.823 -0.003 0.000 1.242 17 V HN 0.606 nan 8.190 nan 0.000 0.497 18 E N 2.827 123.026 120.200 -0.001 0.000 2.319 18 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 18 E C -0.647 175.953 176.600 -0.000 0.000 1.050 18 E CA -0.471 55.929 56.400 -0.000 0.000 0.878 18 E CB 2.637 32.337 29.700 -0.000 0.000 1.066 18 E HN 0.291 nan 8.360 nan 0.000 0.406 19 V N 1.577 121.491 119.914 -0.000 0.000 2.443 19 V HA 0.476 4.596 4.120 -0.000 0.000 0.293 19 V C 0.056 176.150 176.094 -0.000 0.000 1.021 19 V CA -0.631 61.669 62.300 -0.000 0.000 0.848 19 V CB 1.350 33.173 31.823 -0.001 0.000 0.998 19 V HN 0.788 nan 8.190 nan 0.000 0.424 20 A N 6.265 129.085 122.820 0.000 0.000 2.247 20 A HA 0.823 5.143 4.320 -0.000 0.000 0.313 20 A C -1.524 176.061 177.584 0.000 0.000 1.109 20 A CA -1.458 50.579 52.037 0.000 0.000 0.890 20 A CB 0.369 19.370 19.000 0.001 0.000 1.239 20 A HN 0.630 nan 8.150 nan 0.000 0.506 21 P HA -0.098 nan 4.420 nan 0.000 0.215 21 P C 1.084 178.384 177.300 0.000 0.000 1.157 21 P CA 2.304 65.404 63.100 0.000 0.000 0.874 21 P CB 0.212 31.913 31.700 0.001 0.000 0.790 22 G N -3.010 105.791 108.800 0.002 0.000 3.146 22 G HA2 0.129 4.089 3.960 -0.000 0.000 0.238 22 G HA3 0.129 4.089 3.960 -0.000 0.000 0.238 22 G C 0.573 175.475 174.900 0.003 0.000 1.022 22 G CA -0.146 44.956 45.100 0.003 0.000 0.880 22 G HN 0.144 nan 8.290 nan 0.000 0.533 23 R N -0.988 119.514 120.500 0.003 0.000 2.810 23 R HA 0.777 5.117 4.340 -0.000 0.000 0.245 23 R C -1.586 174.715 176.300 0.002 0.000 1.168 23 R CA -0.775 55.327 56.100 0.003 0.000 1.096 23 R CB 2.400 32.701 30.300 0.003 0.000 1.259 23 R HN -0.032 nan 8.270 nan 0.000 0.518 24 V N 1.083 120.998 119.914 0.002 0.000 2.697 24 V HA 0.195 4.315 4.120 -0.000 0.000 0.296 24 V C -1.477 174.618 176.094 0.001 0.000 1.140 24 V CA -0.618 61.683 62.300 0.001 0.000 0.921 24 V CB 1.744 33.567 31.823 0.000 0.000 1.036 24 V HN 0.586 nan 8.190 nan 0.000 0.438 25 K N 5.220 125.620 120.400 0.001 0.000 2.300 25 K HA 0.528 4.848 4.320 -0.000 0.000 0.264 25 K C -0.659 175.942 176.600 0.001 0.000 1.083 25 K CA -0.399 55.889 56.287 0.001 0.000 0.958 25 K CB 1.480 33.981 32.500 0.002 0.000 1.318 25 K HN 0.561 nan 8.250 nan 0.000 0.448 26 V N 5.271 125.185 119.914 0.001 0.000 2.387 26 V HA 0.084 4.204 4.120 -0.000 0.000 0.260 26 V C 0.061 176.156 176.094 0.002 0.000 1.054 26 V CA -0.135 62.166 62.300 0.000 0.000 0.967 26 V CB 0.112 31.935 31.823 -0.000 0.000 1.036 26 V HN 0.589 nan 8.190 nan 0.000 0.481 27 K N 3.434 123.835 120.400 0.001 0.000 2.123 27 K HA 0.859 5.179 4.320 -0.000 0.000 0.259 27 K C 0.362 176.962 176.600 0.001 0.000 0.960 27 K CA -0.395 55.893 56.287 0.002 0.000 0.872 27 K CB 2.221 34.722 32.500 0.002 0.000 1.079 27 K HN 0.799 nan 8.250 nan 0.000 0.440 28 G N 0.927 109.729 108.800 0.002 0.000 2.554 28 G HA2 0.243 4.203 3.960 -0.000 0.000 0.306 28 G HA3 0.243 4.203 3.960 -0.000 0.000 0.306 28 G C -2.463 172.438 174.900 0.003 0.000 1.320 28 G CA -0.838 44.262 45.100 -0.001 0.000 0.800 28 G HN 0.304 nan 8.290 nan 0.000 0.481 29 P HA -0.059 nan 4.420 nan 0.000 0.212 29 P C 1.690 178.999 177.300 0.015 0.000 1.178 29 P CA 1.464 64.565 63.100 0.003 0.000 0.915 29 P CB 0.178 31.874 31.700 -0.007 0.000 0.788 30 K N -0.774 119.637 120.400 0.018 0.000 2.209 30 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 30 K C 1.380 178.014 176.600 0.057 0.000 1.048 30 K CA 1.414 57.733 56.287 0.053 0.000 0.940 30 K CB -0.555 31.981 32.500 0.060 0.000 0.729 30 K HN 0.373 nan 8.250 nan 0.000 0.451 31 G N 0.422 109.243 108.800 0.035 0.000 2.351 31 G HA2 0.024 3.984 3.960 -0.000 0.000 0.279 31 G HA3 0.024 3.984 3.960 -0.000 0.000 0.279 31 G C -1.875 173.036 174.900 0.020 0.000 1.297 31 G CA -0.759 44.358 45.100 0.029 0.000 0.886 31 G HN 0.044 nan 8.290 nan 0.000 0.493 32 E N -0.650 119.560 120.200 0.016 0.000 2.238 32 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 32 E C -1.178 175.429 176.600 0.012 0.000 0.887 32 E CA -0.787 55.619 56.400 0.011 0.000 0.769 32 E CB 1.781 31.486 29.700 0.008 0.000 1.187 32 E HN 0.462 nan 8.360 nan 0.000 0.416 33 L N 2.895 124.124 121.223 0.009 0.000 2.422 33 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 33 L C -0.943 175.931 176.870 0.006 0.000 0.984 33 L CA -0.726 54.119 54.840 0.009 0.000 0.819 33 L CB 2.328 44.393 42.059 0.011 0.000 1.330 33 L HN 0.629 nan 8.230 nan 0.000 0.410 34 E N 2.582 122.786 120.200 0.006 0.000 2.256 34 E HA 0.260 4.610 4.350 -0.000 0.000 0.243 34 E C -0.981 175.622 176.600 0.005 0.000 0.925 34 E CA -0.484 55.918 56.400 0.004 0.000 0.748 34 E CB 1.811 31.513 29.700 0.004 0.000 1.206 34 E HN 0.202 nan 8.360 nan 0.000 0.428 35 V N 5.099 125.015 119.914 0.004 0.000 2.446 35 V HA 0.116 4.236 4.120 -0.000 0.000 0.276 35 V C -1.641 174.456 176.094 0.004 0.000 1.030 35 V CA -1.339 60.963 62.300 0.004 0.000 1.033 35 V CB -0.218 31.606 31.823 0.002 0.000 0.993 35 V HN 0.495 nan 8.190 nan 0.000 0.477 36 P HA 0.383 nan 4.420 nan 0.000 0.279 36 P C -0.886 176.418 177.300 0.007 0.000 1.239 36 P CA -0.110 62.994 63.100 0.006 0.000 0.789 36 P CB 1.828 33.533 31.700 0.007 0.000 0.933 37 V N 1.235 121.154 119.914 0.007 0.000 3.007 37 V HA 0.283 4.403 4.120 -0.000 0.000 0.311 37 V C 0.380 176.480 176.094 0.010 0.000 1.120 37 V CA -0.859 61.446 62.300 0.008 0.000 0.980 37 V CB 2.008 33.834 31.823 0.006 0.000 1.033 37 V HN 0.642 nan 8.190 nan 0.000 0.429 38 S N 3.115 118.824 115.700 0.014 0.000 2.516 38 S HA 0.213 4.683 4.470 -0.000 0.000 0.282 38 S C -2.055 172.548 174.600 0.005 0.000 1.286 38 S CA -0.637 57.573 58.200 0.016 0.000 1.066 38 S CB 0.612 63.829 63.200 0.027 0.000 0.884 38 S HN 0.594 nan 8.310 nan 0.000 0.491 39 P HA 0.148 nan 4.420 nan 0.000 0.246 39 P C -0.748 176.540 177.300 -0.020 0.000 1.675 39 P CA 0.343 63.440 63.100 -0.004 0.000 0.908 39 P CB -0.153 31.549 31.700 0.003 0.000 1.890 40 E N 0.474 120.650 120.200 -0.041 0.000 3.935 40 E HA 0.336 4.686 4.350 -0.000 0.000 0.226 40 E C -0.262 176.271 176.600 -0.111 0.000 1.220 40 E CA -0.165 56.168 56.400 -0.112 0.000 1.226 40 E CB 0.901 30.501 29.700 -0.166 0.000 1.237 40 E HN 0.175 nan 8.360 nan 0.000 0.417 41 M N -0.240 119.319 119.600 -0.068 0.000 2.604 41 M HA 0.390 4.870 4.480 -0.000 0.000 0.537 41 M C -1.204 175.077 176.300 -0.032 0.000 2.172 41 M CA -0.098 55.176 55.300 -0.043 0.000 0.641 41 M CB 1.207 33.800 32.600 -0.012 0.000 4.013 41 M HN 0.012 nan 8.290 nan 0.000 0.465 42 R N 0.291 120.782 120.500 -0.016 0.000 2.605 42 R HA 0.241 4.581 4.340 -0.000 0.000 0.053 42 R C -1.539 174.758 176.300 -0.005 0.000 0.504 42 R CA 0.526 56.619 56.100 -0.012 0.000 0.747 42 R CB -0.374 29.917 30.300 -0.015 0.000 0.848 42 R HN 0.612 nan 8.270 nan 0.000 0.598 43 V N -0.781 119.132 119.914 -0.001 0.000 2.583 43 V HA 0.779 4.899 4.120 -0.000 0.000 0.287 43 V C 0.130 176.224 176.094 0.000 0.000 1.051 43 V CA -0.217 62.085 62.300 0.002 0.000 1.010 43 V CB 1.672 33.499 31.823 0.006 0.000 0.988 43 V HN -0.115 nan 8.190 nan 0.000 0.478 44 V N 3.474 123.388 119.914 0.000 0.000 2.891 44 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 44 V C 0.176 176.270 176.094 -0.000 0.000 1.171 44 V CA -0.881 61.418 62.300 -0.000 0.000 0.943 44 V CB 1.990 33.812 31.823 -0.001 0.000 1.037 44 V HN 0.911 nan 8.190 nan 0.000 0.427 45 V N 3.496 123.409 119.914 -0.001 0.000 5.596 45 V HA -0.208 3.912 4.120 -0.000 0.000 0.121 45 V C 0.803 176.896 176.094 -0.001 0.000 0.747 45 V CA 1.378 63.678 62.300 -0.001 0.000 0.524 45 V CB -1.544 30.279 31.823 -0.001 0.000 0.164 45 V HN 1.019 nan 8.190 nan 0.000 0.310 46 E N 3.784 123.983 120.200 -0.001 0.000 2.102 46 E HA 0.677 5.027 4.350 -0.000 0.000 0.263 46 E C 0.006 176.606 176.600 -0.000 0.000 0.894 46 E CA -0.736 55.664 56.400 0.000 0.000 0.746 46 E CB 1.275 30.976 29.700 0.001 0.000 1.129 46 E HN 0.714 nan 8.360 nan 0.000 0.416 47 E N 1.115 121.315 120.200 -0.001 0.000 8.397 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.427 47 E C 0.338 176.937 176.600 -0.002 0.000 1.445 47 E CA 0.306 56.705 56.400 -0.001 0.000 2.591 47 E CB -1.082 28.618 29.700 -0.000 0.000 1.208 47 E HN 0.704 nan 8.360 nan 0.000 0.380 48 G N -0.123 108.676 108.800 -0.002 0.000 3.210 48 G HA2 0.357 4.317 3.960 -0.000 0.000 0.220 48 G HA3 0.357 4.317 3.960 -0.000 0.000 0.220 48 G C 0.321 175.219 174.900 -0.004 0.000 1.200 48 G CA 0.883 45.981 45.100 -0.003 0.000 0.834 48 G HN 0.643 nan 8.290 nan 0.000 0.524 49 V N -3.950 115.962 119.914 -0.004 0.000 3.157 49 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 49 V C -1.404 174.687 176.094 -0.004 0.000 1.502 49 V CA -0.913 61.384 62.300 -0.005 0.000 0.997 49 V CB 1.925 33.745 31.823 -0.004 0.000 1.053 49 V HN -0.047 nan 8.190 nan 0.000 0.482 50 V N 1.150 121.061 119.914 -0.005 0.000 2.653 50 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 50 V C -0.314 175.778 176.094 -0.003 0.000 1.097 50 V CA -0.370 61.928 62.300 -0.004 0.000 0.908 50 V CB 1.727 33.546 31.823 -0.006 0.000 1.024 50 V HN 0.956 nan 8.190 nan 0.000 0.435 51 R N 2.537 123.039 120.500 0.003 0.000 2.797 51 R HA 0.939 5.279 4.340 -0.000 0.000 0.251 51 R C -1.405 174.906 176.300 0.018 0.000 1.107 51 R CA -0.846 55.260 56.100 0.010 0.000 1.084 51 R CB 2.304 32.615 30.300 0.019 0.000 1.205 51 R HN 0.427 nan 8.270 nan 0.000 0.515 52 V N 1.075 121.014 119.914 0.041 0.000 2.777 52 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 52 V C -0.969 175.240 176.094 0.192 0.000 1.112 52 V CA -0.795 61.548 62.300 0.072 0.000 0.917 52 V CB 2.052 33.894 31.823 0.031 0.000 1.018 52 V HN 0.606 nan 8.190 nan 0.000 0.426 53 E N 3.218 123.497 120.200 0.132 0.000 2.238 53 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 53 E C -0.721 175.848 176.600 -0.051 0.000 0.887 53 E CA -0.830 55.614 56.400 0.073 0.000 0.769 53 E CB 2.526 32.229 29.700 0.006 0.000 1.187 53 E HN 0.793 nan 8.360 nan 0.000 0.416 54 R N 2.578 122.912 120.500 -0.275 0.000 2.532 54 R HA 0.538 4.878 4.340 -0.000 0.000 0.295 54 R C -1.813 174.353 176.300 -0.223 0.000 0.968 54 R CA -1.225 54.703 56.100 -0.287 0.000 0.916 54 R CB 1.108 31.169 30.300 -0.398 0.000 1.124 54 R HN 0.160 nan 8.270 nan 0.000 0.463 55 P HA -0.054 nan 4.420 nan 0.000 0.213 55 P C -0.154 177.143 177.300 -0.005 0.000 1.170 55 P CA 0.665 63.689 63.100 -0.127 0.000 0.889 55 P CB 0.205 31.808 31.700 -0.162 0.000 0.782 56 S N -0.271 115.537 115.700 0.180 0.000 2.758 56 S HA 0.260 4.730 4.470 -0.000 0.000 0.292 56 S C 0.343 175.033 174.600 0.150 0.000 1.131 56 S CA -0.510 57.822 58.200 0.219 0.000 0.997 56 S CB 0.706 64.068 63.200 0.270 0.000 1.111 56 S HN 0.056 nan 8.310 nan 0.000 0.552 57 D N 0.999 121.436 120.400 0.062 0.000 2.670 57 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 57 D C -0.175 176.125 176.300 0.000 0.000 1.286 57 D CA 0.031 54.045 54.000 0.024 0.000 0.830 57 D CB 0.371 41.174 40.800 0.005 0.000 1.065 57 D HN 0.465 nan 8.370 nan 0.000 0.486 58 E N -0.055 120.122 120.200 -0.038 0.000 2.376 58 E HA 0.184 4.534 4.350 -0.000 0.000 0.254 58 E C 1.135 177.696 176.600 -0.065 0.000 1.213 58 E CA -0.518 55.823 56.400 -0.098 0.000 0.945 58 E CB 1.374 30.932 29.700 -0.236 0.000 1.057 58 E HN -0.178 nan 8.360 nan 0.000 0.479 59 R N 0.760 121.222 120.500 -0.063 0.000 2.073 59 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 59 R C 2.080 178.369 176.300 -0.018 0.000 1.134 59 R CA 1.705 57.788 56.100 -0.028 0.000 0.952 59 R CB -0.109 30.175 30.300 -0.026 0.000 0.850 59 R HN 0.443 nan 8.270 nan 0.000 0.433 60 R N -1.196 119.264 120.500 -0.067 0.000 2.097 60 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 60 R C 2.333 178.687 176.300 0.089 0.000 1.135 60 R CA 2.225 58.309 56.100 -0.027 0.000 0.934 60 R CB -0.875 29.362 30.300 -0.105 0.000 0.846 60 R HN 0.539 nan 8.270 nan 0.000 0.431 61 H N 0.479 119.556 119.070 0.012 0.000 2.253 61 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 61 H C 2.220 177.573 175.328 0.041 0.000 1.074 61 H CA 1.238 57.294 56.048 0.014 0.000 1.263 61 H CB -0.030 29.721 29.762 -0.018 0.000 1.363 61 H HN 0.139 nan 8.280 nan 0.000 0.489 62 K N 0.491 120.987 120.400 0.160 0.000 2.173 62 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 62 K C 2.462 179.146 176.600 0.141 0.000 1.046 62 K CA 1.581 57.947 56.287 0.132 0.000 0.929 62 K CB -0.059 32.488 32.500 0.078 0.000 0.720 62 K HN 0.143 nan 8.250 nan 0.000 0.453 63 S N 1.015 116.779 115.700 0.107 0.000 2.357 63 S HA -0.008 4.462 4.470 -0.000 0.000 0.221 63 S C 1.880 176.535 174.600 0.091 0.000 1.031 63 S CA 0.804 59.053 58.200 0.082 0.000 0.982 63 S CB -0.095 63.139 63.200 0.056 0.000 0.853 63 S HN 0.188 nan 8.310 nan 0.000 0.458 64 L N 0.583 121.874 121.223 0.113 0.000 2.083 64 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 64 L C 1.232 178.170 176.870 0.114 0.000 1.083 64 L CA 0.662 55.561 54.840 0.099 0.000 0.752 64 L CB -0.621 41.502 42.059 0.106 0.000 0.899 64 L HN 0.328 nan 8.230 nan 0.000 0.433 65 H N -0.267 118.822 119.070 0.032 0.000 2.871 65 H HA 0.273 4.829 4.556 -0.000 0.000 0.355 65 H C 1.077 176.414 175.328 0.016 0.000 1.092 65 H CA 0.602 56.660 56.048 0.017 0.000 1.420 65 H CB 0.900 30.676 29.762 0.023 0.000 1.400 65 H HN 0.234 nan 8.280 nan 0.000 0.604 66 G N 3.252 111.851 108.800 -0.335 0.000 2.990 66 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.225 66 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.225 66 G C 1.228 176.072 174.900 -0.093 0.000 1.304 66 G CA 0.701 45.676 45.100 -0.208 0.000 0.816 66 G HN 0.730 nan 8.290 nan 0.000 0.528 67 L N 1.405 122.606 121.223 -0.036 0.000 1.989 67 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 67 L C 2.863 179.721 176.870 -0.020 0.000 1.071 67 L CA 3.753 58.585 54.840 -0.013 0.000 0.749 67 L CB -1.216 40.850 42.059 0.013 0.000 0.890 67 L HN 0.468 nan 8.230 nan 0.000 0.431 68 T N -0.088 114.456 114.554 -0.017 0.000 2.643 68 T HA -0.254 4.096 4.350 -0.000 0.000 0.264 68 T C 1.881 176.559 174.700 -0.036 0.000 1.045 68 T CA 1.769 63.860 62.100 -0.015 0.000 1.155 68 T CB -0.433 68.437 68.868 0.003 0.000 0.863 68 T HN 0.420 nan 8.240 nan 0.000 0.420 69 R N 0.736 121.191 120.500 -0.074 0.000 2.159 69 R HA -0.222 4.118 4.340 -0.000 0.000 0.249 69 R C 2.325 178.590 176.300 -0.059 0.000 1.136 69 R CA 2.388 58.436 56.100 -0.087 0.000 0.951 69 R CB -0.952 29.250 30.300 -0.164 0.000 0.876 69 R HN 0.353 nan 8.270 nan 0.000 0.440 70 T N 1.743 116.263 114.554 -0.057 0.000 2.622 70 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 70 T C 1.747 176.432 174.700 -0.024 0.000 1.047 70 T CA 1.389 63.466 62.100 -0.037 0.000 1.159 70 T CB -0.252 68.597 68.868 -0.032 0.000 0.863 70 T HN 0.079 nan 8.240 nan 0.000 0.422 71 L N 1.063 122.275 121.223 -0.019 0.000 2.089 71 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 71 L C 2.389 179.253 176.870 -0.010 0.000 1.079 71 L CA 1.427 56.261 54.840 -0.010 0.000 0.758 71 L CB -1.413 40.643 42.059 -0.005 0.000 0.891 71 L HN 0.312 nan 8.230 nan 0.000 0.433 72 I N -0.560 120.001 120.570 -0.014 0.000 2.163 72 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 72 I C 2.706 178.815 176.117 -0.013 0.000 1.081 72 I CA 1.435 62.727 61.300 -0.013 0.000 1.353 72 I CB -1.627 36.364 38.000 -0.016 0.000 1.054 72 I HN 0.180 nan 8.210 nan 0.000 0.407 73 A N 1.513 124.322 122.820 -0.019 0.000 1.892 73 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 73 A C 2.080 179.656 177.584 -0.014 0.000 1.188 73 A CA 2.411 54.437 52.037 -0.019 0.000 0.631 73 A CB -1.023 17.963 19.000 -0.023 0.000 0.822 73 A HN 0.446 nan 8.150 nan 0.000 0.447 74 N N 0.172 118.865 118.700 -0.012 0.000 2.289 74 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 74 N C 1.667 177.176 175.510 -0.002 0.000 1.016 74 N CA 1.404 54.450 53.050 -0.007 0.000 0.872 74 N CB -0.440 38.045 38.487 -0.003 0.000 0.973 74 N HN 0.519 nan 8.380 nan 0.000 0.433 75 A N 0.054 122.872 122.820 -0.003 0.000 1.929 75 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 75 A C 2.361 179.944 177.584 -0.002 0.000 1.176 75 A CA 0.991 53.028 52.037 0.001 0.000 0.628 75 A CB -0.638 18.362 19.000 -0.000 0.000 0.816 75 A HN 0.092 nan 8.150 nan 0.000 0.444 76 V N 0.249 120.158 119.914 -0.008 0.000 2.261 76 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 76 V C 2.447 178.530 176.094 -0.017 0.000 1.047 76 V CA 2.367 64.660 62.300 -0.012 0.000 1.015 76 V CB -0.610 31.205 31.823 -0.014 0.000 0.642 76 V HN 0.526 nan 8.190 nan 0.000 0.446 77 K N 0.019 120.407 120.400 -0.019 0.000 2.211 77 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 77 K C 2.190 178.772 176.600 -0.031 0.000 1.050 77 K CA 1.120 57.389 56.287 -0.030 0.000 0.945 77 K CB -0.564 31.919 32.500 -0.028 0.000 0.732 77 K HN 0.566 nan 8.250 nan 0.000 0.451 78 G N 1.296 110.090 108.800 -0.009 0.000 2.450 78 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 78 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 78 G C 1.126 176.031 174.900 0.009 0.000 1.130 78 G CA 1.106 46.213 45.100 0.011 0.000 0.760 78 G HN 0.285 nan 8.290 nan 0.000 0.557 79 V N -1.068 118.843 119.914 -0.005 0.000 3.095 79 V HA 0.604 4.724 4.120 -0.000 0.000 0.388 79 V C 0.143 176.217 176.094 -0.034 0.000 1.286 79 V CA 0.026 62.323 62.300 -0.005 0.000 1.406 79 V CB -0.709 31.115 31.823 0.002 0.000 1.363 79 V HN 0.602 nan 8.190 nan 0.000 0.532 80 S N -0.998 114.656 115.700 -0.076 0.000 3.255 80 S HA 0.264 4.734 4.470 -0.000 0.000 0.125 80 S C -0.240 174.258 174.600 -0.170 0.000 0.855 80 S CA -0.064 58.073 58.200 -0.106 0.000 0.833 80 S CB -1.172 61.988 63.200 -0.066 0.000 1.449 80 S HN 0.888 nan 8.310 nan 0.000 0.640 81 E N -0.336 119.672 120.200 -0.320 0.000 2.936 81 E HA -0.118 4.232 4.350 -0.000 0.000 0.328 81 E C 0.976 177.389 176.600 -0.312 0.000 0.912 81 E CA 0.359 56.493 56.400 -0.444 0.000 1.060 81 E CB -1.673 27.881 29.700 -0.243 0.000 1.475 81 E HN 0.792 nan 8.360 nan 0.000 0.395 82 G N -0.257 108.409 108.800 -0.222 0.000 2.509 82 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 82 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 82 G C 0.860 175.849 174.900 0.147 0.000 1.124 82 G CA 0.696 45.797 45.100 0.002 0.000 0.776 82 G HN 0.390 nan 8.290 nan 0.000 0.547 83 Y N 0.564 120.869 120.300 0.008 0.000 2.374 83 Y HA 0.163 4.713 4.550 -0.000 0.000 0.276 83 Y C 1.750 177.659 175.900 0.015 0.000 0.679 83 Y CA 0.477 58.586 58.100 0.016 0.000 1.141 83 Y CB -0.729 37.744 38.460 0.021 0.000 1.048 83 Y HN 0.332 nan 8.280 nan 0.000 0.738 84 S N -0.230 115.615 115.700 0.242 0.000 4.040 84 S HA -0.143 4.327 4.470 -0.000 0.000 0.642 84 S C -1.027 173.631 174.600 0.097 0.000 1.461 84 S CA 0.192 58.465 58.200 0.121 0.000 1.622 84 S CB -0.681 62.557 63.200 0.064 0.000 0.325 84 S HN 0.901 nan 8.310 nan 0.000 1.782 85 K N 0.629 121.063 120.400 0.056 0.000 6.074 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.850 85 K C -1.072 175.572 176.600 0.074 0.000 2.043 85 K CA 1.466 57.776 56.287 0.039 0.000 1.609 85 K CB -1.374 31.145 32.500 0.033 0.000 2.376 85 K HN 1.023 nan 8.250 nan 0.000 0.262 86 E N 5.565 125.810 120.200 0.076 0.000 2.340 86 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 86 E C -0.678 175.996 176.600 0.124 0.000 0.891 86 E CA -0.974 55.480 56.400 0.091 0.000 0.757 86 E CB 1.425 31.169 29.700 0.073 0.000 1.231 86 E HN 0.381 nan 8.360 nan 0.000 0.439 87 L N 1.846 123.136 121.223 0.112 0.000 2.346 87 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 87 L C -0.437 176.488 176.870 0.092 0.000 1.006 87 L CA -1.230 53.688 54.840 0.129 0.000 0.817 87 L CB 1.697 43.818 42.059 0.103 0.000 1.272 87 L HN 0.354 nan 8.230 nan 0.000 0.421 88 L N 5.246 126.536 121.223 0.111 0.000 2.276 88 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 88 L C -0.417 176.503 176.870 0.084 0.000 1.024 88 L CA -0.522 54.358 54.840 0.067 0.000 0.826 88 L CB 1.328 43.408 42.059 0.035 0.000 1.211 88 L HN 0.553 nan 8.230 nan 0.000 0.422 89 I N 4.776 125.383 120.570 0.063 0.000 2.365 89 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 89 I C -0.020 176.113 176.117 0.026 0.000 1.004 89 I CA 0.145 61.496 61.300 0.086 0.000 1.311 89 I CB 0.685 38.738 38.000 0.089 0.000 1.401 89 I HN 0.404 nan 8.210 nan 0.000 0.491 90 K N 4.589 124.988 120.400 -0.001 0.000 2.531 90 K HA 0.773 5.093 4.320 -0.000 0.000 0.265 90 K C 0.060 176.558 176.600 -0.169 0.000 1.045 90 K CA -0.201 56.015 56.287 -0.117 0.000 1.040 90 K CB -0.084 32.269 32.500 -0.245 0.000 1.436 90 K HN 1.137 nan 8.250 nan 0.000 0.571 91 G N 0.467 109.105 108.800 -0.269 0.000 2.797 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 91 G C 0.791 175.613 174.900 -0.129 0.000 1.452 91 G CA -0.077 44.773 45.100 -0.417 0.000 0.986 91 G HN 0.415 nan 8.290 nan 0.000 0.595 92 I N 2.228 122.772 120.570 -0.043 0.000 2.126 92 I HA -0.147 4.023 4.170 -0.000 0.000 0.200 92 I C 3.111 179.326 176.117 0.164 0.000 1.014 92 I CA 1.879 63.215 61.300 0.060 0.000 1.339 92 I CB -0.937 37.093 38.000 0.050 0.000 1.086 92 I HN 0.824 nan 8.210 nan 0.000 0.393 93 G N 0.126 109.049 108.800 0.205 0.000 2.605 93 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.222 93 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.222 93 G C 0.359 175.338 174.900 0.131 0.000 1.092 93 G CA 0.569 45.749 45.100 0.133 0.000 0.730 93 G HN 0.233 nan 8.290 nan 0.000 0.588 94 Y N 0.921 121.199 120.300 -0.037 0.000 2.511 94 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 94 Y C 1.119 177.004 175.900 -0.024 0.000 1.177 94 Y CA -0.587 57.491 58.100 -0.035 0.000 1.422 94 Y CB 0.500 38.937 38.460 -0.037 0.000 1.271 94 Y HN 0.411 nan 8.280 nan 0.000 0.550 95 R N 0.719 121.277 120.500 0.097 0.000 3.112 95 R HA 0.788 5.128 4.340 -0.000 0.000 0.271 95 R C -2.341 173.970 176.300 0.019 0.000 1.008 95 R CA -0.848 55.284 56.100 0.053 0.000 0.903 95 R CB 0.381 30.702 30.300 0.035 0.000 1.267 95 R HN 0.708 nan 8.270 nan 0.000 0.514 96 A N 1.479 124.305 122.820 0.010 0.000 2.413 96 A HA 0.806 5.126 4.320 -0.000 0.000 0.307 96 A C -0.086 177.494 177.584 -0.007 0.000 1.087 96 A CA -0.560 51.472 52.037 -0.008 0.000 0.750 96 A CB 1.751 20.735 19.000 -0.026 0.000 1.296 96 A HN 0.986 nan 8.150 nan 0.000 0.423 97 R N 0.536 121.031 120.500 -0.008 0.000 2.400 97 R HA 0.907 5.247 4.340 -0.000 0.000 0.112 97 R C -1.009 175.298 176.300 0.010 0.000 1.488 97 R CA -0.291 55.810 56.100 0.002 0.000 1.275 97 R CB 0.379 30.681 30.300 0.003 0.000 1.084 97 R HN 0.951 nan 8.270 nan 0.000 0.426 98 L N 0.509 121.744 121.223 0.021 0.000 4.183 98 L HA 0.288 4.628 4.340 -0.000 0.000 0.258 98 L C -2.158 174.736 176.870 0.040 0.000 1.023 98 L CA -0.651 54.215 54.840 0.042 0.000 1.100 98 L CB 2.181 44.271 42.059 0.052 0.000 1.868 98 L HN 0.344 nan 8.230 nan 0.000 0.511 99 V N 5.505 125.449 119.914 0.049 0.000 2.443 99 V HA 0.868 4.988 4.120 -0.000 0.000 0.293 99 V C 0.884 177.003 176.094 0.043 0.000 1.021 99 V CA 0.459 62.781 62.300 0.037 0.000 0.848 99 V CB 0.706 32.547 31.823 0.029 0.000 0.998 99 V HN 1.232 nan 8.190 nan 0.000 0.424 100 G N 5.611 114.430 108.800 0.032 0.000 2.550 100 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.277 100 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.277 100 G C 0.595 175.515 174.900 0.034 0.000 1.190 100 G CA 0.661 45.776 45.100 0.025 0.000 0.971 100 G HN 0.661 nan 8.290 nan 0.000 0.559 101 R N 0.983 121.496 120.500 0.021 0.000 2.317 101 R HA 0.490 4.830 4.340 -0.000 0.000 0.208 101 R C 1.374 177.714 176.300 0.067 0.000 0.914 101 R CA 0.561 56.668 56.100 0.011 0.000 1.060 101 R CB 0.093 30.362 30.300 -0.051 0.000 1.015 101 R HN 0.783 nan 8.270 nan 0.000 0.498 102 A N 1.190 124.068 122.820 0.098 0.000 2.322 102 A HA 0.317 4.637 4.320 -0.000 0.000 0.269 102 A C -0.647 177.075 177.584 0.229 0.000 1.094 102 A CA -0.416 51.724 52.037 0.173 0.000 0.807 102 A CB 0.501 19.561 19.000 0.101 0.000 1.047 102 A HN 0.131 nan 8.150 nan 0.000 0.487 103 L N 1.000 122.384 121.223 0.269 0.000 2.287 103 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 103 L C -0.019 176.867 176.870 0.026 0.000 1.022 103 L CA -0.017 54.873 54.840 0.084 0.000 0.814 103 L CB 1.209 43.134 42.059 -0.223 0.000 1.217 103 L HN 0.785 nan 8.230 nan 0.000 0.420 104 E N 6.326 126.532 120.200 0.011 0.000 2.133 104 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 104 E C -1.654 174.938 176.600 -0.012 0.000 0.930 104 E CA -0.675 55.728 56.400 0.005 0.000 0.770 104 E CB 1.088 30.792 29.700 0.007 0.000 1.104 104 E HN 0.717 nan 8.360 nan 0.000 0.403 105 L N 2.129 123.347 121.223 -0.008 0.000 2.404 105 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 105 L C -0.464 176.406 176.870 -0.001 0.000 0.980 105 L CA -0.894 53.941 54.840 -0.009 0.000 0.836 105 L CB 1.669 43.720 42.059 -0.014 0.000 1.238 105 L HN 0.386 nan 8.230 nan 0.000 0.408 106 T N 0.573 115.107 114.554 -0.033 0.000 2.743 106 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 106 T C 0.395 174.970 174.700 -0.208 0.000 0.945 106 T CA -0.218 61.835 62.100 -0.079 0.000 1.030 106 T CB 1.340 70.156 68.868 -0.086 0.000 0.912 106 T HN 0.908 nan 8.240 nan 0.000 0.483 107 V N 0.195 119.897 119.914 -0.353 0.000 2.724 107 V HA 0.746 4.866 4.120 -0.000 0.000 0.341 107 V C 1.103 176.358 176.094 -1.397 0.000 1.254 107 V CA -0.094 61.671 62.300 -0.892 0.000 1.261 107 V CB -0.423 31.178 31.823 -0.369 0.000 1.445 107 V HN 1.378 nan 8.190 nan 0.000 0.652 108 G N 0.612 108.806 108.800 -1.010 0.000 2.317 108 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.227 108 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.227 108 G C -0.126 174.558 174.900 -0.361 0.000 1.042 108 G CA 0.097 44.791 45.100 -0.677 0.000 0.623 108 G HN 0.560 nan 8.290 nan 0.000 0.509 109 F N 2.413 122.278 119.950 -0.143 0.000 2.589 109 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 109 F C 1.960 177.750 175.800 -0.017 0.000 1.168 109 F CA 0.377 58.346 58.000 -0.051 0.000 1.353 109 F CB 0.669 39.651 39.000 -0.030 0.000 1.116 109 F HN 0.268 nan 8.300 nan 0.000 0.608 110 S N 0.182 116.023 115.700 0.234 0.000 3.054 110 S HA 0.145 4.615 4.470 -0.000 0.000 0.243 110 S C -0.396 174.387 174.600 0.305 0.000 1.013 110 S CA 0.254 58.561 58.200 0.178 0.000 1.119 110 S CB -1.218 62.058 63.200 0.126 0.000 0.838 110 S HN 0.764 nan 8.310 nan 0.000 0.505 111 H N -0.459 118.658 119.070 0.079 0.000 2.938 111 H HA 0.364 4.920 4.556 -0.000 0.000 0.273 111 H C -2.900 172.466 175.328 0.063 0.000 1.380 111 H CA -0.717 55.358 56.048 0.046 0.000 1.314 111 H CB 0.936 30.709 29.762 0.019 0.000 1.880 111 H HN 0.102 nan 8.280 nan 0.000 0.489 112 P HA 0.398 nan 4.420 nan 0.000 0.277 112 P C -1.007 176.331 177.300 0.063 0.000 1.271 112 P CA -0.466 62.638 63.100 0.006 0.000 0.795 112 P CB 1.345 33.005 31.700 -0.067 0.000 1.101 113 V N 0.090 120.034 119.914 0.050 0.000 2.733 113 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 113 V C 0.207 176.319 176.094 0.030 0.000 1.084 113 V CA -0.832 61.494 62.300 0.042 0.000 0.905 113 V CB 1.951 33.809 31.823 0.058 0.000 1.010 113 V HN 0.526 nan 8.190 nan 0.000 0.424 114 V N 3.163 123.096 119.914 0.031 0.000 2.630 114 V HA 0.816 4.936 4.120 -0.000 0.000 0.305 114 V C -0.371 175.758 176.094 0.059 0.000 1.046 114 V CA -0.474 61.852 62.300 0.043 0.000 0.934 114 V CB 1.940 33.790 31.823 0.044 0.000 1.003 114 V HN 0.574 nan 8.190 nan 0.000 0.451 115 V N 3.405 123.379 119.914 0.101 0.000 2.454 115 V HA 0.333 4.453 4.120 -0.000 0.000 0.255 115 V C 0.464 176.725 176.094 0.279 0.000 1.009 115 V CA -0.323 62.077 62.300 0.165 0.000 1.149 115 V CB 0.283 32.187 31.823 0.135 0.000 1.418 115 V HN 1.020 nan 8.190 nan 0.000 0.567 116 E N 5.248 125.539 120.200 0.152 0.000 2.734 116 E HA 0.003 4.353 4.350 -0.000 0.000 0.235 116 E C -1.910 174.722 176.600 0.053 0.000 1.107 116 E CA -0.780 55.677 56.400 0.096 0.000 0.951 116 E CB 0.835 30.562 29.700 0.046 0.000 0.955 116 E HN 0.406 nan 8.360 nan 0.000 0.515 117 P HA 0.103 nan 4.420 nan 0.000 0.265 117 P C -2.383 174.802 177.300 -0.193 0.000 1.193 117 P CA -0.892 62.030 63.100 -0.298 0.000 0.765 117 P CB 0.103 31.268 31.700 -0.893 0.000 0.823 118 P HA 0.134 nan 4.420 nan 0.000 0.274 118 P C -0.028 177.204 177.300 -0.113 0.000 1.246 118 P CA -0.331 62.714 63.100 -0.092 0.000 0.795 118 P CB 0.791 32.461 31.700 -0.050 0.000 1.006 119 E N 0.206 120.360 120.200 -0.077 0.000 2.480 119 E HA 0.130 4.480 4.350 -0.000 0.000 0.258 119 E C 0.864 177.421 176.600 -0.072 0.000 0.984 119 E CA 1.013 57.370 56.400 -0.072 0.000 0.930 119 E CB -0.595 29.078 29.700 -0.046 0.000 0.936 119 E HN 0.798 nan 8.360 nan 0.000 0.466 120 G N 4.134 112.882 108.800 -0.087 0.000 2.213 120 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 120 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 120 G C 0.191 175.018 174.900 -0.122 0.000 0.992 120 G CA 0.037 45.090 45.100 -0.078 0.000 0.632 120 G HN 0.547 nan 8.290 nan 0.000 0.511 121 I N 1.731 122.198 120.570 -0.171 0.000 2.404 121 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 121 I C -0.130 175.779 176.117 -0.347 0.000 0.992 121 I CA -0.560 60.599 61.300 -0.235 0.000 1.149 121 I CB 2.148 40.011 38.000 -0.228 0.000 1.315 121 I HN 0.009 nan 8.210 nan 0.000 0.446 122 T N 6.085 120.457 114.554 -0.304 0.000 2.829 122 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 122 T C -0.600 174.060 174.700 -0.067 0.000 0.999 122 T CA -0.347 61.598 62.100 -0.258 0.000 0.983 122 T CB 0.846 69.580 68.868 -0.224 0.000 0.968 122 T HN 0.172 nan 8.240 nan 0.000 0.446 123 F N 2.320 122.239 119.950 -0.052 0.000 2.420 123 F HA 0.429 4.956 4.527 -0.000 0.000 0.342 123 F C 0.973 176.761 175.800 -0.019 0.000 1.113 123 F CA -1.092 56.893 58.000 -0.025 0.000 1.059 123 F CB 1.280 40.275 39.000 -0.009 0.000 1.128 123 F HN 0.315 nan 8.300 nan 0.000 0.475 124 E N 2.591 122.904 120.200 0.188 0.000 2.221 124 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 124 E C -0.842 175.798 176.600 0.067 0.000 0.933 124 E CA -0.727 55.733 56.400 0.100 0.000 0.809 124 E CB 3.083 32.830 29.700 0.079 0.000 1.190 124 E HN 0.314 nan 8.360 nan 0.000 0.406 125 V N 2.761 122.705 119.914 0.050 0.000 2.703 125 V HA 0.089 4.209 4.120 -0.000 0.000 0.290 125 V C -1.702 174.408 176.094 0.026 0.000 1.035 125 V CA -0.848 61.469 62.300 0.029 0.000 1.185 125 V CB 0.972 32.808 31.823 0.022 0.000 1.178 125 V HN 0.528 nan 8.190 nan 0.000 0.562 126 P HA -0.067 nan 4.420 nan 0.000 0.222 126 P C 0.323 177.634 177.300 0.018 0.000 1.142 126 P CA 1.415 64.530 63.100 0.025 0.000 0.788 126 P CB 0.849 32.566 31.700 0.028 0.000 0.767 127 E N -1.482 118.728 120.200 0.016 0.000 2.446 127 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 127 E C -2.309 174.298 176.600 0.010 0.000 0.977 127 E CA -1.629 54.778 56.400 0.012 0.000 0.854 127 E CB 0.810 30.516 29.700 0.010 0.000 1.545 127 E HN -0.065 nan 8.360 nan 0.000 0.448 128 P HA 0.035 nan 4.420 nan 0.000 0.257 128 P C 0.564 177.872 177.300 0.013 0.000 1.241 128 P CA 0.780 63.886 63.100 0.010 0.000 0.816 128 P CB 0.273 31.978 31.700 0.009 0.000 1.150 129 T N -3.137 111.425 114.554 0.013 0.000 3.380 129 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 129 T C 0.284 174.993 174.700 0.015 0.000 1.012 129 T CA -0.552 61.558 62.100 0.016 0.000 0.944 129 T CB -0.025 68.848 68.868 0.008 0.000 1.172 129 T HN -0.105 nan 8.240 nan 0.000 0.502 130 R N 0.526 121.035 120.500 0.015 0.000 2.515 130 R HA 0.666 5.006 4.340 -0.000 0.000 0.278 130 R C -1.875 174.434 176.300 0.015 0.000 1.107 130 R CA -0.594 55.517 56.100 0.019 0.000 0.945 130 R CB 2.704 33.016 30.300 0.020 0.000 1.219 130 R HN 0.179 nan 8.270 nan 0.000 0.434 131 V N 3.059 122.982 119.914 0.015 0.000 2.925 131 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 131 V C -0.760 175.349 176.094 0.024 0.000 1.104 131 V CA -0.990 61.307 62.300 -0.004 0.000 0.954 131 V CB 2.734 34.515 31.823 -0.069 0.000 1.022 131 V HN 0.803 nan 8.190 nan 0.000 0.427 132 R N 1.753 122.279 120.500 0.044 0.000 2.651 132 R HA 0.849 5.189 4.340 -0.000 0.000 0.278 132 R C -2.141 174.239 176.300 0.132 0.000 1.010 132 R CA -0.755 55.394 56.100 0.081 0.000 0.896 132 R CB 2.032 32.381 30.300 0.083 0.000 1.211 132 R HN 0.330 nan 8.270 nan 0.000 0.456 133 V N 2.286 122.290 119.914 0.150 0.000 2.394 133 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 133 V C -0.308 175.843 176.094 0.095 0.000 1.031 133 V CA -0.371 62.047 62.300 0.196 0.000 0.881 133 V CB 1.671 33.630 31.823 0.227 0.000 0.982 133 V HN 0.881 nan 8.190 nan 0.000 0.451 134 S N 3.113 118.803 115.700 -0.017 0.000 2.472 134 S HA 0.918 5.388 4.470 -0.000 0.000 0.303 134 S C 0.203 174.627 174.600 -0.293 0.000 1.099 134 S CA -0.494 57.569 58.200 -0.228 0.000 1.077 134 S CB 1.875 64.721 63.200 -0.590 0.000 1.031 134 S HN 1.153 nan 8.310 nan 0.000 0.487 135 G N 0.462 109.169 108.800 -0.156 0.000 2.673 135 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 135 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 135 G C -0.290 174.728 174.900 0.196 0.000 1.450 135 G CA -0.740 44.336 45.100 -0.040 0.000 0.837 135 G HN 0.484 nan 8.290 nan 0.000 0.505 136 I N 0.163 120.813 120.570 0.133 0.000 2.584 136 I HA 0.075 4.245 4.170 -0.000 0.000 0.255 136 I C 1.975 178.147 176.117 0.092 0.000 1.145 136 I CA 0.459 61.852 61.300 0.155 0.000 1.462 136 I CB -0.137 37.923 38.000 0.100 0.000 1.102 136 I HN 0.584 nan 8.210 nan 0.000 0.433 137 D N 0.858 121.295 120.400 0.062 0.000 1.711 137 D HA -0.151 4.489 4.640 -0.000 0.000 0.300 137 D C 1.780 178.108 176.300 0.046 0.000 1.097 137 D CA 1.835 55.860 54.000 0.042 0.000 0.964 137 D CB 0.450 41.266 40.800 0.027 0.000 1.518 137 D HN 0.193 nan 8.370 nan 0.000 0.541 138 K N -2.019 118.406 120.400 0.041 0.000 3.550 138 K HA -0.214 4.106 4.320 -0.000 0.000 0.242 138 K C 1.503 178.120 176.600 0.029 0.000 2.412 138 K CA 0.823 57.132 56.287 0.037 0.000 1.360 138 K CB -1.429 31.087 32.500 0.026 0.000 2.565 138 K HN 0.044 nan 8.250 nan 0.000 0.328 139 Q N 1.991 121.804 119.800 0.023 0.000 2.242 139 Q HA -0.146 4.194 4.340 -0.000 0.000 0.211 139 Q C 1.264 177.281 176.000 0.028 0.000 0.992 139 Q CA 2.638 58.454 55.803 0.021 0.000 0.889 139 Q CB -0.041 28.708 28.738 0.018 0.000 0.913 139 Q HN 0.492 nan 8.270 nan 0.000 0.422 140 K N -1.067 119.350 120.400 0.029 0.000 2.044 140 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 140 K C 2.083 178.710 176.600 0.045 0.000 1.049 140 K CA 1.157 57.462 56.287 0.031 0.000 0.945 140 K CB -0.026 32.486 32.500 0.019 0.000 0.724 140 K HN 0.072 nan 8.250 nan 0.000 0.440 141 V N 1.071 121.014 119.914 0.047 0.000 2.223 141 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 141 V C 2.422 178.554 176.094 0.064 0.000 1.045 141 V CA 2.292 64.630 62.300 0.064 0.000 1.000 141 V CB -1.201 30.661 31.823 0.065 0.000 0.635 141 V HN 0.511 nan 8.190 nan 0.000 0.445 142 G N -1.055 107.768 108.800 0.038 0.000 2.503 142 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 142 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 142 G C 1.541 176.478 174.900 0.062 0.000 1.131 142 G CA 1.059 46.172 45.100 0.022 0.000 0.756 142 G HN 0.433 nan 8.290 nan 0.000 0.572 143 Q N 0.090 119.929 119.800 0.065 0.000 1.917 143 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 143 Q C 3.082 179.144 176.000 0.104 0.000 0.988 143 Q CA 1.369 57.218 55.803 0.077 0.000 0.851 143 Q CB -1.084 27.689 28.738 0.058 0.000 0.916 143 Q HN 0.294 nan 8.270 nan 0.000 0.424 144 V N 1.702 121.680 119.914 0.107 0.000 2.428 144 V HA -0.359 3.761 4.120 -0.000 0.000 0.255 144 V C 2.427 178.620 176.094 0.165 0.000 1.080 144 V CA 1.968 64.354 62.300 0.145 0.000 1.083 144 V CB -1.286 30.643 31.823 0.177 0.000 0.665 144 V HN 0.435 nan 8.190 nan 0.000 0.461 145 A N -0.110 122.813 122.820 0.171 0.000 1.865 145 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 145 A C 2.442 180.199 177.584 0.289 0.000 1.191 145 A CA 2.529 54.701 52.037 0.225 0.000 0.623 145 A CB -0.863 18.257 19.000 0.199 0.000 0.826 145 A HN 0.623 nan 8.150 nan 0.000 0.444 146 A N -0.082 122.907 122.820 0.282 0.000 1.873 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 146 A C 1.860 179.490 177.584 0.078 0.000 1.186 146 A CA 1.577 53.739 52.037 0.209 0.000 0.616 146 A CB -0.983 18.149 19.000 0.219 0.000 0.823 146 A HN 0.710 nan 8.150 nan 0.000 0.442 147 N N -0.017 118.735 118.700 0.087 0.000 2.096 147 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 147 N C 1.552 177.086 175.510 0.041 0.000 1.017 147 N CA 1.573 54.659 53.050 0.059 0.000 0.870 147 N CB -0.315 38.218 38.487 0.076 0.000 1.024 147 N HN 0.401 nan 8.380 nan 0.000 0.434 148 I N 1.049 121.646 120.570 0.045 0.000 2.110 148 I HA -0.220 3.950 4.170 -0.000 0.000 0.236 148 I C 2.377 178.485 176.117 -0.016 0.000 1.068 148 I CA 1.225 62.528 61.300 0.006 0.000 1.333 148 I CB -1.252 36.737 38.000 -0.019 0.000 1.054 148 I HN 0.163 nan 8.210 nan 0.000 0.402 149 R N 0.932 121.399 120.500 -0.056 0.000 2.226 149 R HA -0.206 4.134 4.340 -0.000 0.000 0.246 149 R C 2.224 178.461 176.300 -0.106 0.000 1.161 149 R CA 1.510 57.521 56.100 -0.149 0.000 0.997 149 R CB -0.095 29.968 30.300 -0.395 0.000 0.870 149 R HN 0.426 nan 8.270 nan 0.000 0.465 150 A N 1.198 123.986 122.820 -0.053 0.000 1.877 150 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 150 A C 1.924 179.526 177.584 0.031 0.000 1.186 150 A CA 1.256 53.281 52.037 -0.020 0.000 0.620 150 A CB -0.384 18.614 19.000 -0.002 0.000 0.822 150 A HN 0.272 nan 8.150 nan 0.000 0.443 151 I N -1.133 119.470 120.570 0.054 0.000 2.231 151 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 151 I C 1.354 177.631 176.117 0.266 0.000 1.076 151 I CA 1.912 63.296 61.300 0.140 0.000 1.347 151 I CB -1.015 37.066 38.000 0.135 0.000 1.038 151 I HN 0.468 nan 8.210 nan 0.000 0.429 152 R N 1.208 121.791 120.500 0.138 0.000 3.107 152 R HA 0.126 4.466 4.340 -0.000 0.000 0.224 152 R C -0.395 175.903 176.300 -0.003 0.000 1.734 152 R CA -0.409 55.753 56.100 0.104 0.000 1.303 152 R CB 0.422 30.775 30.300 0.087 0.000 1.570 152 R HN 0.037 nan 8.270 nan 0.000 0.606 153 K N 2.910 123.278 120.400 -0.053 0.000 2.336 153 K HA 0.194 4.514 4.320 -0.000 0.000 0.262 153 K C -1.773 174.702 176.600 -0.207 0.000 0.992 153 K CA -1.037 55.148 56.287 -0.170 0.000 0.927 153 K CB 0.195 32.602 32.500 -0.156 0.000 0.956 153 K HN 0.180 nan 8.250 nan 0.000 0.495 154 P HA -0.264 nan 4.420 nan 0.000 0.201 154 P C 0.481 177.678 177.300 -0.171 0.000 1.046 154 P CA 1.282 64.104 63.100 -0.463 0.000 0.942 154 P CB -0.090 30.989 31.700 -1.035 0.000 0.733 155 S N 0.089 115.694 115.700 -0.159 0.000 4.151 155 S HA -0.347 4.123 4.470 -0.000 0.000 0.533 155 S C 1.428 175.988 174.600 -0.067 0.000 1.753 155 S CA 2.146 60.288 58.200 -0.095 0.000 4.124 155 S CB -2.468 60.688 63.200 -0.074 0.000 0.941 155 S HN 0.786 nan 8.310 nan 0.000 0.454 156 A N 1.084 123.886 122.820 -0.030 0.000 1.978 156 A HA -0.117 4.203 4.320 -0.000 0.000 0.268 156 A C 0.553 178.166 177.584 0.048 0.000 1.247 156 A CA 1.750 53.792 52.037 0.008 0.000 0.893 156 A CB -1.974 17.028 19.000 0.003 0.000 1.021 156 A HN 1.846 nan 8.150 nan 0.000 0.345 157 Y N 0.095 120.279 120.300 -0.193 0.000 2.967 157 Y HA -0.304 4.246 4.550 -0.000 0.000 0.208 157 Y C 0.307 176.038 175.900 -0.282 0.000 1.214 157 Y CA 1.317 59.236 58.100 -0.302 0.000 0.915 157 Y CB -2.455 35.949 38.460 -0.093 0.000 1.218 157 Y HN 1.031 nan 8.280 nan 0.000 0.472 158 H N -0.122 118.988 119.070 0.066 0.000 4.004 158 H HA -0.092 4.464 4.556 -0.000 0.000 0.291 158 H C 0.600 175.919 175.328 -0.015 0.000 0.724 158 H CA 1.034 57.081 56.048 -0.001 0.000 0.836 158 H CB -0.940 28.746 29.762 -0.126 0.000 1.308 158 H HN 0.736 nan 8.280 nan 0.000 0.319 159 E N 1.886 122.146 120.200 0.101 0.000 2.052 159 E HA 0.203 4.553 4.350 -0.000 0.000 0.163 159 E C -0.457 176.125 176.600 -0.030 0.000 2.209 159 E CA 0.098 56.504 56.400 0.010 0.000 1.522 159 E CB 0.412 30.105 29.700 -0.011 0.000 1.323 159 E HN 0.485 nan 8.360 nan 0.000 0.939 160 K N -0.025 120.335 120.400 -0.067 0.000 2.502 160 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 160 K C -0.070 176.560 176.600 0.051 0.000 1.043 160 K CA -0.586 55.580 56.287 -0.202 0.000 0.999 160 K CB 1.059 33.187 32.500 -0.621 0.000 1.343 160 K HN 0.613 nan 8.250 nan 0.000 0.513 161 G N 0.103 108.863 108.800 -0.066 0.000 2.661 161 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 161 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 161 G C -0.772 174.281 174.900 0.255 0.000 1.298 161 G CA -0.868 44.303 45.100 0.117 0.000 0.855 161 G HN 0.404 nan 8.290 nan 0.000 0.560 162 I N 0.342 120.980 120.570 0.113 0.000 2.396 162 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 162 I C -0.217 175.913 176.117 0.022 0.000 1.056 162 I CA -0.596 60.775 61.300 0.118 0.000 1.365 162 I CB -0.117 37.898 38.000 0.024 0.000 1.407 162 I HN 0.363 nan 8.210 nan 0.000 0.509 163 Y N 4.791 125.061 120.300 -0.050 0.000 2.487 163 Y HA 0.355 4.905 4.550 -0.000 0.000 0.337 163 Y C 0.957 176.875 175.900 0.029 0.000 1.076 163 Y CA -0.923 57.149 58.100 -0.045 0.000 1.115 163 Y CB 1.185 39.642 38.460 -0.004 0.000 1.235 163 Y HN 0.384 nan 8.280 nan 0.000 0.468 164 Y N 0.896 121.279 120.300 0.138 0.000 2.114 164 Y HA 0.070 4.620 4.550 -0.000 0.000 0.284 164 Y C 1.613 177.571 175.900 0.098 0.000 1.119 164 Y CA 1.193 59.346 58.100 0.088 0.000 1.108 164 Y CB 0.183 38.678 38.460 0.058 0.000 0.995 164 Y HN 0.663 nan 8.280 nan 0.000 0.491 165 A N -0.950 122.053 122.820 0.305 0.000 2.393 165 A HA 0.202 4.522 4.320 -0.000 0.000 0.220 165 A C 0.456 178.138 177.584 0.164 0.000 2.881 165 A CA 0.172 52.317 52.037 0.179 0.000 1.592 165 A CB -1.425 17.647 19.000 0.120 0.000 0.194 165 A HN 0.367 nan 8.150 nan 0.000 0.569 166 G N -0.141 108.793 108.800 0.224 0.000 2.563 166 G HA2 0.543 4.503 3.960 -0.000 0.000 0.283 166 G HA3 0.543 4.503 3.960 -0.000 0.000 0.283 166 G C -0.250 174.760 174.900 0.184 0.000 1.309 166 G CA -0.186 45.023 45.100 0.181 0.000 1.022 166 G HN 0.368 nan 8.290 nan 0.000 0.501 167 E N -0.050 120.241 120.200 0.153 0.000 2.266 167 E HA 0.259 4.609 4.350 -0.000 0.000 0.268 167 E C -2.216 174.489 176.600 0.175 0.000 0.879 167 E CA -1.709 54.780 56.400 0.149 0.000 0.762 167 E CB 2.517 32.265 29.700 0.080 0.000 1.199 167 E HN 0.287 nan 8.360 nan 0.000 0.422 168 P HA -0.028 nan 4.420 nan 0.000 0.232 168 P C 0.270 177.729 177.300 0.265 0.000 1.606 168 P CA 0.154 63.438 63.100 0.306 0.000 1.105 168 P CB -0.482 31.462 31.700 0.408 0.000 1.919 169 V N 3.610 123.636 119.914 0.187 0.000 2.877 169 V HA -0.235 3.885 4.120 -0.000 0.000 0.294 169 V C 2.002 178.217 176.094 0.203 0.000 1.280 169 V CA 0.393 62.779 62.300 0.143 0.000 1.372 169 V CB 0.248 32.140 31.823 0.115 0.000 0.867 169 V HN 0.401 nan 8.190 nan 0.000 0.513 170 R N 4.273 124.822 120.500 0.082 0.000 2.143 170 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 170 R C 0.609 177.034 176.300 0.207 0.000 1.126 170 R CA 2.582 58.715 56.100 0.055 0.000 0.927 170 R CB -1.413 28.901 30.300 0.022 0.000 0.860 170 R HN 1.265 nan 8.270 nan 0.000 0.433 171 L N 0.000 121.322 121.223 0.165 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