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 3oi5_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 0.000 177.303 177.300 0.005 0.000 1.155 12 P CA 0.000 63.103 63.100 0.004 0.000 0.800 12 P CB 0.000 31.703 31.700 0.004 0.000 0.726 13 K N 0.913 121.316 120.400 0.004 0.000 2.582 13 K HA -0.314 4.006 4.320 0.000 0.000 0.194 13 K C 1.819 178.422 176.600 0.004 0.000 0.771 13 K CA 2.687 58.976 56.287 0.004 0.000 1.030 13 K CB -1.677 30.826 32.500 0.005 0.000 1.289 13 K HN 0.511 nan 8.250 nan 0.000 0.598 14 G N 1.140 109.943 108.800 0.006 0.000 2.550 14 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 14 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 14 G C 0.963 175.865 174.900 0.003 0.000 1.113 14 G CA 1.525 46.628 45.100 0.006 0.000 0.748 14 G HN 0.421 nan 8.290 nan 0.000 0.585 15 V N -3.237 116.678 119.914 0.002 0.000 3.234 15 V HA 0.823 4.943 4.120 0.000 0.000 0.317 15 V C -0.310 175.783 176.094 -0.002 0.000 1.081 15 V CA -0.819 61.480 62.300 -0.001 0.000 1.037 15 V CB 1.960 33.782 31.823 -0.003 0.000 1.148 15 V HN -0.004 nan 8.190 nan 0.000 0.453 16 S N 0.906 116.604 115.700 -0.004 0.000 2.737 16 S HA 0.455 4.925 4.470 0.000 0.000 0.269 16 S C -0.769 173.828 174.600 -0.005 0.000 1.150 16 S CA -0.437 57.761 58.200 -0.003 0.000 1.077 16 S CB 1.326 64.524 63.200 -0.003 0.000 1.075 16 S HN 0.778 nan 8.310 nan 0.000 0.476 17 V N 4.135 124.046 119.914 -0.005 0.000 2.322 17 V HA 0.250 4.370 4.120 0.000 0.000 0.258 17 V C 0.295 176.386 176.094 -0.004 0.000 1.074 17 V CA -0.371 61.925 62.300 -0.006 0.000 0.909 17 V CB 0.321 32.141 31.823 -0.006 0.000 1.090 17 V HN 0.685 nan 8.190 nan 0.000 0.486 18 E N 3.194 123.391 120.200 -0.004 0.000 2.331 18 E HA 0.391 4.741 4.350 0.000 0.000 0.272 18 E C -0.662 175.936 176.600 -0.003 0.000 1.036 18 E CA -0.268 56.130 56.400 -0.003 0.000 0.864 18 E CB 2.388 32.087 29.700 -0.003 0.000 1.035 18 E HN 0.346 nan 8.360 nan 0.000 0.408 19 V N 2.399 122.312 119.914 -0.001 0.000 2.376 19 V HA 0.455 4.575 4.120 0.000 0.000 0.287 19 V C 0.202 176.297 176.094 0.001 0.000 1.015 19 V CA -0.583 61.717 62.300 -0.000 0.000 0.834 19 V CB 1.255 33.079 31.823 0.001 0.000 1.001 19 V HN 0.765 nan 8.190 nan 0.000 0.428 20 A N 6.632 129.452 122.820 0.001 0.000 2.247 20 A HA 0.850 5.170 4.320 0.000 0.000 0.313 20 A C -1.542 176.045 177.584 0.004 0.000 1.109 20 A CA -1.489 50.550 52.037 0.002 0.000 0.890 20 A CB 0.416 19.416 19.000 0.000 0.000 1.239 20 A HN 0.603 nan 8.150 nan 0.000 0.506 21 P HA -0.132 nan 4.420 nan 0.000 0.212 21 P C 0.941 178.246 177.300 0.008 0.000 1.174 21 P CA 2.322 65.426 63.100 0.007 0.000 0.934 21 P CB 0.073 31.777 31.700 0.006 0.000 0.791 22 G N -1.539 107.265 108.800 0.006 0.000 4.331 22 G HA2 0.298 4.258 3.960 0.000 0.000 0.299 22 G HA3 0.298 4.258 3.960 0.000 0.000 0.299 22 G C 0.005 174.907 174.900 0.003 0.000 1.158 22 G CA -0.242 44.862 45.100 0.006 0.000 0.916 22 G HN 0.122 nan 8.290 nan 0.000 0.553 23 R N -1.182 119.319 120.500 0.002 0.000 2.817 23 R HA 0.693 5.033 4.340 0.000 0.000 0.268 23 R C -1.838 174.460 176.300 -0.002 0.000 1.027 23 R CA -0.878 55.221 56.100 -0.001 0.000 0.928 23 R CB 2.470 32.769 30.300 -0.002 0.000 1.228 23 R HN -0.048 nan 8.270 nan 0.000 0.469 24 V N 2.248 122.158 119.914 -0.005 0.000 2.555 24 V HA 0.197 4.317 4.120 0.000 0.000 0.283 24 V C -0.854 175.235 176.094 -0.008 0.000 1.020 24 V CA -0.899 61.397 62.300 -0.007 0.000 0.883 24 V CB 1.556 33.374 31.823 -0.009 0.000 1.030 24 V HN 0.599 nan 8.190 nan 0.000 0.448 25 K N 3.057 123.452 120.400 -0.007 0.000 2.350 25 K HA 0.573 4.893 4.320 0.000 0.000 0.279 25 K C -0.567 176.027 176.600 -0.009 0.000 1.027 25 K CA -0.291 55.991 56.287 -0.008 0.000 0.969 25 K CB 1.636 34.132 32.500 -0.007 0.000 0.954 25 K HN 0.376 nan 8.250 nan 0.000 0.474 26 V N 4.534 124.440 119.914 -0.012 0.000 2.325 26 V HA 0.138 4.258 4.120 0.000 0.000 0.280 26 V C -0.317 175.769 176.094 -0.014 0.000 1.016 26 V CA -0.877 61.415 62.300 -0.013 0.000 0.818 26 V CB 0.868 32.681 31.823 -0.016 0.000 1.019 26 V HN 0.674 nan 8.190 nan 0.000 0.434 27 K N 2.743 123.137 120.400 -0.011 0.000 2.154 27 K HA 0.740 5.060 4.320 0.000 0.000 0.264 27 K C 0.453 177.046 176.600 -0.012 0.000 1.008 27 K CA -0.184 56.096 56.287 -0.011 0.000 0.937 27 K CB 1.665 34.160 32.500 -0.008 0.000 1.002 27 K HN 0.772 nan 8.250 nan 0.000 0.469 28 G N 0.691 109.484 108.800 -0.013 0.000 2.687 28 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 28 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 28 G C -2.548 172.347 174.900 -0.008 0.000 1.420 28 G CA -0.926 44.167 45.100 -0.011 0.000 0.796 28 G HN 0.290 nan 8.290 nan 0.000 0.485 29 P HA 0.201 nan 4.420 nan 0.000 0.249 29 P C 1.008 178.308 177.300 -0.001 0.000 1.229 29 P CA 0.418 63.519 63.100 0.002 0.000 0.788 29 P CB 0.619 32.325 31.700 0.011 0.000 1.072 30 K N -0.386 120.005 120.400 -0.016 0.000 2.274 30 K HA 0.401 4.721 4.320 0.000 0.000 0.219 30 K C 1.105 177.675 176.600 -0.049 0.000 1.058 30 K CA 1.144 57.408 56.287 -0.039 0.000 0.920 30 K CB -0.157 32.302 32.500 -0.068 0.000 1.124 30 K HN 0.126 nan 8.250 nan 0.000 0.464 31 G N -0.082 108.688 108.800 -0.050 0.000 2.749 31 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 31 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 31 G C -1.676 173.203 174.900 -0.034 0.000 1.352 31 G CA -0.384 44.690 45.100 -0.044 0.000 0.789 31 G HN 0.047 nan 8.290 nan 0.000 0.509 32 E N -0.476 119.706 120.200 -0.030 0.000 2.199 32 E HA 0.618 4.968 4.350 0.000 0.000 0.265 32 E C -1.057 175.528 176.600 -0.025 0.000 0.882 32 E CA -0.510 55.876 56.400 -0.024 0.000 0.759 32 E CB 1.728 31.417 29.700 -0.017 0.000 1.148 32 E HN 0.285 nan 8.360 nan 0.000 0.412 33 L N 3.762 124.971 121.223 -0.024 0.000 2.377 33 L HA 0.383 4.723 4.340 0.000 0.000 0.270 33 L C 0.069 176.929 176.870 -0.018 0.000 0.991 33 L CA -0.706 54.120 54.840 -0.023 0.000 0.851 33 L CB 1.576 43.618 42.059 -0.028 0.000 1.218 33 L HN 0.515 nan 8.230 nan 0.000 0.420 34 E N 1.936 122.127 120.200 -0.015 0.000 2.418 34 E HA 0.219 4.569 4.350 0.000 0.000 0.261 34 E C -0.931 175.661 176.600 -0.012 0.000 1.070 34 E CA 0.059 56.452 56.400 -0.012 0.000 0.931 34 E CB 1.981 31.675 29.700 -0.009 0.000 0.954 34 E HN 0.226 nan 8.360 nan 0.000 0.439 35 V N 4.635 124.542 119.914 -0.011 0.000 2.447 35 V HA 0.198 4.318 4.120 0.000 0.000 0.292 35 V C -2.296 173.793 176.094 -0.009 0.000 1.021 35 V CA -1.741 60.553 62.300 -0.011 0.000 0.850 35 V CB 1.559 33.374 31.823 -0.013 0.000 1.005 35 V HN 0.558 nan 8.190 nan 0.000 0.426 36 P HA 0.162 nan 4.420 nan 0.000 0.267 36 P C -0.469 176.828 177.300 -0.006 0.000 1.328 36 P CA 0.360 63.456 63.100 -0.006 0.000 0.990 36 P CB 0.805 32.501 31.700 -0.006 0.000 1.168 37 V N 2.429 122.340 119.914 -0.004 0.000 2.881 37 V HA 0.349 4.469 4.120 0.000 0.000 0.316 37 V C 1.035 177.130 176.094 0.001 0.000 1.070 37 V CA -0.836 61.462 62.300 -0.003 0.000 0.976 37 V CB 1.758 33.579 31.823 -0.003 0.000 1.038 37 V HN 0.515 nan 8.190 nan 0.000 0.446 38 S N 3.019 118.721 115.700 0.004 0.000 2.566 38 S HA 0.109 4.579 4.470 0.000 0.000 0.280 38 S C -1.394 173.216 174.600 0.016 0.000 1.343 38 S CA -0.293 57.912 58.200 0.007 0.000 1.036 38 S CB 0.731 63.937 63.200 0.009 0.000 0.866 38 S HN 0.636 nan 8.310 nan 0.000 0.526 39 P HA 0.037 nan 4.420 nan 0.000 0.220 39 P C -0.208 177.115 177.300 0.038 0.000 1.148 39 P CA 0.733 63.847 63.100 0.023 0.000 0.803 39 P CB 0.057 31.769 31.700 0.020 0.000 0.782 40 E N 0.560 120.792 120.200 0.053 0.000 1.858 40 E HA 0.151 4.501 4.350 0.000 0.000 0.267 40 E C 0.510 177.169 176.600 0.098 0.000 1.215 40 E CA 0.375 56.830 56.400 0.091 0.000 0.952 40 E CB -0.076 29.714 29.700 0.150 0.000 1.058 40 E HN 0.057 nan 8.360 nan 0.000 0.407 41 M N 0.618 120.260 119.600 0.070 0.000 3.235 41 M HA -0.125 4.355 4.480 0.000 0.000 0.266 41 M C 0.195 176.523 176.300 0.046 0.000 0.439 41 M CA -0.063 55.276 55.300 0.065 0.000 1.012 41 M CB -1.278 31.380 32.600 0.097 0.000 3.577 41 M HN 0.527 nan 8.290 nan 0.000 0.331 42 R N 1.438 121.958 120.500 0.035 0.000 2.727 42 R HA -0.137 4.203 4.340 0.000 0.000 0.224 42 R C 0.157 176.472 176.300 0.025 0.000 0.789 42 R CA 0.955 57.070 56.100 0.025 0.000 0.532 42 R CB -1.046 29.266 30.300 0.020 0.000 1.130 42 R HN 0.418 nan 8.270 nan 0.000 0.511 43 V N 0.291 120.221 119.914 0.026 0.000 2.056 43 V HA 0.229 4.349 4.120 0.000 0.000 0.267 43 V C 1.205 177.307 176.094 0.013 0.000 1.535 43 V CA -0.599 61.716 62.300 0.025 0.000 1.475 43 V CB 0.345 32.185 31.823 0.027 0.000 1.441 43 V HN 0.155 nan 8.190 nan 0.000 0.500 44 V N 2.825 122.746 119.914 0.012 0.000 4.031 44 V HA 0.190 4.310 4.120 0.000 0.000 0.263 44 V C 0.952 177.049 176.094 0.006 0.000 0.872 44 V CA -0.209 62.095 62.300 0.007 0.000 0.854 44 V CB 0.407 32.234 31.823 0.007 0.000 1.183 44 V HN 0.491 nan 8.190 nan 0.000 0.390 45 V N 0.969 120.886 119.914 0.004 0.000 2.532 45 V HA 0.434 4.554 4.120 0.000 0.000 0.295 45 V C -0.498 175.599 176.094 0.005 0.000 1.041 45 V CA -0.469 61.833 62.300 0.003 0.000 0.926 45 V CB 1.473 33.297 31.823 0.002 0.000 0.992 45 V HN 0.914 nan 8.190 nan 0.000 0.457 46 E N 4.099 124.302 120.200 0.005 0.000 2.216 46 E HA 0.576 4.926 4.350 0.000 0.000 0.260 46 E C -0.278 176.325 176.600 0.005 0.000 0.880 46 E CA -0.567 55.837 56.400 0.007 0.000 0.765 46 E CB 2.081 31.787 29.700 0.009 0.000 1.174 46 E HN 0.757 nan 8.360 nan 0.000 0.417 47 E N 0.983 121.186 120.200 0.005 0.000 4.986 47 E HA -0.218 4.132 4.350 0.000 0.000 0.189 47 E C 0.511 177.113 176.600 0.003 0.000 1.463 47 E CA 0.899 57.301 56.400 0.004 0.000 2.419 47 E CB -0.754 28.949 29.700 0.005 0.000 2.049 47 E HN 0.735 nan 8.360 nan 0.000 0.476 48 G N 0.112 108.914 108.800 0.003 0.000 3.318 48 G HA2 0.344 4.304 3.960 0.000 0.000 0.230 48 G HA3 0.344 4.304 3.960 0.000 0.000 0.230 48 G C -0.057 174.844 174.900 0.003 0.000 1.317 48 G CA 0.759 45.861 45.100 0.003 0.000 1.197 48 G HN 0.617 nan 8.290 nan 0.000 0.514 49 V N -4.445 115.471 119.914 0.002 0.000 3.226 49 V HA 0.729 4.849 4.120 0.000 0.000 0.304 49 V C -0.935 175.159 176.094 0.000 0.000 1.336 49 V CA -1.200 61.101 62.300 0.001 0.000 1.066 49 V CB 1.972 33.796 31.823 0.002 0.000 1.087 49 V HN -0.163 nan 8.190 nan 0.000 0.451 50 V N 1.725 121.638 119.914 -0.002 0.000 2.417 50 V HA 0.684 4.804 4.120 0.000 0.000 0.291 50 V C 0.080 176.169 176.094 -0.007 0.000 1.024 50 V CA -0.405 61.892 62.300 -0.005 0.000 0.861 50 V CB 1.463 33.281 31.823 -0.009 0.000 0.985 50 V HN 0.999 nan 8.190 nan 0.000 0.436 51 R N 2.602 123.099 120.500 -0.004 0.000 2.892 51 R HA 0.868 5.208 4.340 0.000 0.000 0.265 51 R C -1.867 174.429 176.300 -0.005 0.000 1.025 51 R CA -0.578 55.521 56.100 -0.001 0.000 0.982 51 R CB 2.379 32.688 30.300 0.015 0.000 1.185 51 R HN 0.489 nan 8.270 nan 0.000 0.484 52 V N 2.199 122.107 119.914 -0.010 0.000 2.709 52 V HA 0.429 4.549 4.120 0.000 0.000 0.308 52 V C -1.209 174.951 176.094 0.110 0.000 1.062 52 V CA -0.477 61.803 62.300 -0.034 0.000 0.901 52 V CB 2.093 33.790 31.823 -0.210 0.000 1.003 52 V HN 0.767 nan 8.190 nan 0.000 0.425 53 E N 5.125 125.422 120.200 0.162 0.000 2.222 53 E HA 0.555 4.905 4.350 0.000 0.000 0.267 53 E C -1.117 175.656 176.600 0.287 0.000 0.884 53 E CA -0.799 55.737 56.400 0.227 0.000 0.764 53 E CB 2.720 32.481 29.700 0.101 0.000 1.169 53 E HN 0.777 nan 8.360 nan 0.000 0.413 54 R N 1.352 121.947 120.500 0.159 0.000 2.803 54 R HA 0.559 4.899 4.340 0.000 0.000 0.276 54 R C -2.319 173.943 176.300 -0.062 0.000 0.978 54 R CA -1.518 54.616 56.100 0.057 0.000 0.939 54 R CB 1.488 31.763 30.300 -0.042 0.000 1.179 54 R HN 0.178 nan 8.270 nan 0.000 0.472 55 P HA 0.097 nan 4.420 nan 0.000 0.275 55 P C -0.778 176.381 177.300 -0.235 0.000 1.310 55 P CA 0.062 63.068 63.100 -0.157 0.000 0.904 55 P CB 0.725 32.326 31.700 -0.166 0.000 1.381 56 S N -1.282 114.247 115.700 -0.284 0.000 2.643 56 S HA 0.437 4.907 4.470 0.000 0.000 0.270 56 S C -1.073 173.446 174.600 -0.135 0.000 1.166 56 S CA -0.683 57.374 58.200 -0.237 0.000 0.815 56 S CB 1.113 64.093 63.200 -0.366 0.000 1.139 56 S HN -0.268 nan 8.310 nan 0.000 0.472 57 D N 1.042 121.396 120.400 -0.077 0.000 2.892 57 D HA 0.306 4.946 4.640 0.000 0.000 0.291 57 D C -0.561 175.743 176.300 0.008 0.000 1.341 57 D CA -0.124 53.855 54.000 -0.035 0.000 0.844 57 D CB 0.390 41.166 40.800 -0.041 0.000 1.093 57 D HN 0.576 nan 8.370 nan 0.000 0.480 58 E N -0.010 120.220 120.200 0.051 0.000 2.313 58 E HA 0.296 4.646 4.350 0.000 0.000 0.272 58 E C 1.072 177.735 176.600 0.104 0.000 1.038 58 E CA -0.650 55.806 56.400 0.095 0.000 0.863 58 E CB 1.896 31.701 29.700 0.174 0.000 1.060 58 E HN -0.159 nan 8.360 nan 0.000 0.402 59 R N 1.756 122.294 120.500 0.063 0.000 2.115 59 R HA -0.221 4.119 4.340 0.000 0.000 0.239 59 R C 1.978 178.298 176.300 0.033 0.000 1.133 59 R CA 2.042 58.166 56.100 0.041 0.000 0.935 59 R CB -0.091 30.223 30.300 0.024 0.000 0.853 59 R HN 0.518 nan 8.270 nan 0.000 0.433 60 R N -1.604 118.903 120.500 0.010 0.000 2.154 60 R HA -0.210 4.130 4.340 0.000 0.000 0.248 60 R C 1.983 178.190 176.300 -0.154 0.000 1.155 60 R CA 2.033 58.083 56.100 -0.083 0.000 0.979 60 R CB -0.591 29.630 30.300 -0.132 0.000 0.869 60 R HN 0.499 nan 8.270 nan 0.000 0.452 61 H N 0.237 119.317 119.070 0.017 0.000 2.361 61 H HA 0.137 4.693 4.556 0.000 0.000 0.308 61 H C 1.872 177.225 175.328 0.041 0.000 1.053 61 H CA 0.745 56.808 56.048 0.025 0.000 1.377 61 H CB 0.173 29.940 29.762 0.008 0.000 1.434 61 H HN 0.009 nan 8.280 nan 0.000 0.548 62 K N 0.404 120.887 120.400 0.140 0.000 2.144 62 K HA -0.192 4.128 4.320 0.000 0.000 0.209 62 K C 2.208 178.869 176.600 0.103 0.000 1.047 62 K CA 1.871 58.213 56.287 0.091 0.000 0.927 62 K CB -0.102 32.430 32.500 0.053 0.000 0.716 62 K HN 0.152 nan 8.250 nan 0.000 0.454 63 S N 1.151 116.892 115.700 0.067 0.000 2.355 63 S HA -0.078 4.392 4.470 0.000 0.000 0.222 63 S C 1.958 176.588 174.600 0.050 0.000 1.031 63 S CA 0.973 59.200 58.200 0.045 0.000 0.993 63 S CB -0.192 63.016 63.200 0.014 0.000 0.859 63 S HN 0.179 nan 8.310 nan 0.000 0.453 64 L N 0.718 121.970 121.223 0.048 0.000 1.988 64 L HA -0.060 4.280 4.340 0.000 0.000 0.207 64 L C 1.495 178.412 176.870 0.077 0.000 1.071 64 L CA 0.883 55.748 54.840 0.042 0.000 0.744 64 L CB -0.787 41.281 42.059 0.015 0.000 0.893 64 L HN 0.419 nan 8.230 nan 0.000 0.433 65 H N 0.386 119.477 119.070 0.036 0.000 3.214 65 H HA -0.038 4.518 4.556 0.000 0.000 0.291 65 H C 0.908 176.250 175.328 0.024 0.000 0.926 65 H CA 1.393 57.462 56.048 0.036 0.000 1.409 65 H CB 0.461 30.252 29.762 0.049 0.000 1.406 65 H HN 0.464 nan 8.280 nan 0.000 0.561 66 G N 4.288 113.009 108.800 -0.132 0.000 3.047 66 G HA2 -0.326 3.634 3.960 0.000 0.000 0.203 66 G HA3 -0.326 3.634 3.960 0.000 0.000 0.203 66 G C 1.088 175.966 174.900 -0.036 0.000 1.444 66 G CA 0.214 45.286 45.100 -0.047 0.000 1.020 66 G HN 0.571 nan 8.290 nan 0.000 0.563 67 L N 1.948 123.165 121.223 -0.010 0.000 1.971 67 L HA 0.029 4.369 4.340 0.000 0.000 0.215 67 L C 2.924 179.775 176.870 -0.031 0.000 1.072 67 L CA 3.815 58.648 54.840 -0.012 0.000 0.758 67 L CB -1.232 40.825 42.059 -0.003 0.000 0.889 67 L HN 0.533 nan 8.230 nan 0.000 0.433 68 T N -0.739 113.789 114.554 -0.045 0.000 2.643 68 T HA -0.229 4.121 4.350 0.000 0.000 0.264 68 T C 1.919 176.567 174.700 -0.087 0.000 1.045 68 T CA 1.497 63.561 62.100 -0.059 0.000 1.155 68 T CB -0.353 68.477 68.868 -0.064 0.000 0.863 68 T HN 0.281 nan 8.240 nan 0.000 0.420 69 R N 0.547 120.955 120.500 -0.153 0.000 2.227 69 R HA -0.207 4.133 4.340 0.000 0.000 0.246 69 R C 2.167 178.420 176.300 -0.078 0.000 1.119 69 R CA 2.348 58.355 56.100 -0.155 0.000 0.930 69 R CB -0.983 29.207 30.300 -0.182 0.000 0.912 69 R HN 0.441 nan 8.270 nan 0.000 0.435 70 T N 0.628 115.149 114.554 -0.055 0.000 5.270 70 T HA -0.084 4.266 4.350 0.000 0.000 0.226 70 T C 1.446 176.128 174.700 -0.029 0.000 0.799 70 T CA 0.352 62.433 62.100 -0.031 0.000 2.020 70 T CB -0.461 68.396 68.868 -0.018 0.000 1.350 70 T HN 0.233 nan 8.240 nan 0.000 0.268 71 L N 0.024 121.234 121.223 -0.021 0.000 3.547 71 L HA -0.323 4.017 4.340 0.000 0.000 0.055 71 L C 2.087 178.944 176.870 -0.021 0.000 4.230 71 L CA 2.068 56.897 54.840 -0.020 0.000 0.848 71 L CB -1.652 40.394 42.059 -0.022 0.000 3.418 71 L HN 0.523 nan 8.230 nan 0.000 0.681 72 I N -1.309 119.245 120.570 -0.026 0.000 2.203 72 I HA -0.443 3.727 4.170 0.000 0.000 0.237 72 I C 2.560 178.665 176.117 -0.021 0.000 0.993 72 I CA 2.722 64.007 61.300 -0.025 0.000 1.277 72 I CB -1.845 36.136 38.000 -0.032 0.000 0.984 72 I HN 0.677 nan 8.210 nan 0.000 0.402 73 A N 1.192 123.998 122.820 -0.023 0.000 1.903 73 A HA -0.264 4.056 4.320 0.000 0.000 0.219 73 A C 1.980 179.556 177.584 -0.013 0.000 1.191 73 A CA 2.430 54.457 52.037 -0.017 0.000 0.638 73 A CB -0.890 18.100 19.000 -0.016 0.000 0.823 73 A HN 0.598 nan 8.150 nan 0.000 0.451 74 N N 0.022 118.714 118.700 -0.013 0.000 2.396 74 N HA -0.000 4.740 4.740 0.000 0.000 0.180 74 N C 1.699 177.198 175.510 -0.018 0.000 1.028 74 N CA 1.231 54.273 53.050 -0.012 0.000 0.893 74 N CB -0.445 38.035 38.487 -0.011 0.000 0.967 74 N HN 0.541 nan 8.380 nan 0.000 0.440 75 A N 0.670 123.479 122.820 -0.019 0.000 1.898 75 A HA 0.013 4.333 4.320 0.000 0.000 0.214 75 A C 2.455 180.026 177.584 -0.021 0.000 1.183 75 A CA 0.710 52.734 52.037 -0.022 0.000 0.622 75 A CB -0.584 18.404 19.000 -0.020 0.000 0.824 75 A HN 0.046 nan 8.150 nan 0.000 0.444 76 V N 0.753 120.658 119.914 -0.016 0.000 2.214 76 V HA -0.306 3.814 4.120 0.000 0.000 0.245 76 V C 2.420 178.508 176.094 -0.010 0.000 1.047 76 V CA 2.415 64.708 62.300 -0.012 0.000 0.998 76 V CB -0.751 31.067 31.823 -0.009 0.000 0.633 76 V HN 0.539 nan 8.190 nan 0.000 0.446 77 K N 0.202 120.599 120.400 -0.005 0.000 2.211 77 K HA -0.150 4.170 4.320 0.000 0.000 0.204 77 K C 2.175 178.770 176.600 -0.008 0.000 1.047 77 K CA 1.323 57.611 56.287 0.002 0.000 0.935 77 K CB -0.711 31.794 32.500 0.009 0.000 0.728 77 K HN 0.598 nan 8.250 nan 0.000 0.452 78 G N 1.524 110.309 108.800 -0.025 0.000 2.491 78 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 78 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 78 G C 1.574 176.429 174.900 -0.075 0.000 1.180 78 G CA 1.516 46.585 45.100 -0.052 0.000 0.774 78 G HN 0.307 nan 8.290 nan 0.000 0.562 79 V N -2.592 117.291 119.914 -0.052 0.000 3.354 79 V HA 0.332 4.452 4.120 0.000 0.000 0.258 79 V C 1.809 177.888 176.094 -0.025 0.000 1.159 79 V CA 1.321 63.590 62.300 -0.052 0.000 1.125 79 V CB 0.204 32.004 31.823 -0.038 0.000 0.774 79 V HN 0.193 nan 8.190 nan 0.000 0.464 80 S N 1.506 117.202 115.700 -0.007 0.000 3.456 80 S HA 0.193 4.663 4.470 0.000 0.000 0.229 80 S C 0.382 175.010 174.600 0.047 0.000 1.416 80 S CA 0.010 58.220 58.200 0.016 0.000 1.197 80 S CB -1.628 61.580 63.200 0.014 0.000 1.201 80 S HN 0.814 nan 8.310 nan 0.000 0.479 81 E N -0.151 120.088 120.200 0.065 0.000 2.252 81 E HA -0.169 4.181 4.350 0.000 0.000 0.199 81 E C 0.093 176.837 176.600 0.240 0.000 1.352 81 E CA 0.460 56.980 56.400 0.201 0.000 0.682 81 E CB -1.658 28.150 29.700 0.180 0.000 1.142 81 E HN 0.566 nan 8.360 nan 0.000 0.367 82 G N 0.160 109.035 108.800 0.124 0.000 2.728 82 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 82 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 82 G C -0.453 174.483 174.900 0.061 0.000 1.401 82 G CA -0.515 44.662 45.100 0.128 0.000 1.007 82 G HN 0.108 nan 8.290 nan 0.000 0.527 83 Y N 2.205 122.488 120.300 -0.027 0.000 2.610 83 Y HA 0.456 5.006 4.550 0.000 0.000 0.234 83 Y C 1.710 177.580 175.900 -0.050 0.000 1.050 83 Y CA 0.309 58.385 58.100 -0.039 0.000 1.381 83 Y CB -0.444 37.993 38.460 -0.039 0.000 1.187 83 Y HN 0.882 nan 8.280 nan 0.000 0.495 84 S N 0.868 116.660 115.700 0.154 0.000 3.914 84 S HA -0.208 4.263 4.470 0.000 0.000 0.674 84 S C -0.408 174.185 174.600 -0.013 0.000 1.528 84 S CA -0.189 58.039 58.200 0.046 0.000 1.636 84 S CB -0.984 62.237 63.200 0.034 0.000 0.356 84 S HN 0.948 nan 8.310 nan 0.000 1.280 85 K N 0.433 120.808 120.400 -0.041 0.000 6.399 85 K HA -0.163 4.157 4.320 0.000 0.000 0.786 85 K C -0.605 175.904 176.600 -0.153 0.000 1.948 85 K CA 1.379 57.600 56.287 -0.110 0.000 1.668 85 K CB -1.653 30.769 32.500 -0.130 0.000 2.091 85 K HN 1.221 nan 8.250 nan 0.000 0.304 86 E N 4.488 124.592 120.200 -0.160 0.000 2.383 86 E HA 0.664 5.014 4.350 0.000 0.000 0.275 86 E C -0.990 175.528 176.600 -0.137 0.000 0.918 86 E CA -1.180 55.143 56.400 -0.130 0.000 0.764 86 E CB 1.558 31.222 29.700 -0.060 0.000 1.252 86 E HN 0.281 nan 8.360 nan 0.000 0.449 87 L N 1.070 122.239 121.223 -0.089 0.000 2.354 87 L HA 0.503 4.843 4.340 0.000 0.000 0.264 87 L C -0.236 176.668 176.870 0.056 0.000 1.008 87 L CA -0.870 53.955 54.840 -0.026 0.000 0.819 87 L CB 1.470 43.489 42.059 -0.066 0.000 1.339 87 L HN 0.450 nan 8.230 nan 0.000 0.420 88 L N 1.421 122.730 121.223 0.143 0.000 2.585 88 L HA 0.514 4.854 4.340 0.000 0.000 0.260 88 L C 0.332 177.329 176.870 0.212 0.000 1.085 88 L CA -0.323 54.614 54.840 0.161 0.000 0.913 88 L CB 1.491 43.648 42.059 0.164 0.000 1.638 88 L HN 0.695 nan 8.230 nan 0.000 0.531 89 I N -2.162 118.545 120.570 0.228 0.000 3.194 89 I HA 0.356 4.526 4.170 0.000 0.000 0.281 89 I C -0.711 175.588 176.117 0.304 0.000 0.940 89 I CA -0.320 61.135 61.300 0.258 0.000 2.252 89 I CB -0.850 37.270 38.000 0.200 0.000 1.665 89 I HN 0.381 nan 8.210 nan 0.000 0.450 90 K N 2.112 122.619 120.400 0.179 0.000 7.188 90 K HA 0.135 4.455 4.320 0.000 0.000 0.734 90 K C 0.110 176.715 176.600 0.008 0.000 2.514 90 K CA 1.083 57.422 56.287 0.086 0.000 1.818 90 K CB -1.774 30.765 32.500 0.064 0.000 2.025 90 K HN 1.358 nan 8.250 nan 0.000 0.292 91 G N 0.750 109.441 108.800 -0.182 0.000 2.483 91 G HA2 0.372 4.332 3.960 0.000 0.000 0.090 91 G HA3 0.372 4.332 3.960 0.000 0.000 0.090 91 G C -0.367 174.239 174.900 -0.490 0.000 0.984 91 G CA 0.102 44.836 45.100 -0.610 0.000 1.325 91 G HN 0.358 nan 8.290 nan 0.000 0.561 92 I N -0.158 120.065 120.570 -0.579 0.000 2.273 92 I HA 0.376 4.546 4.170 0.000 0.000 0.274 92 I C 2.473 178.594 176.117 0.008 0.000 0.416 92 I CA 0.869 62.047 61.300 -0.204 0.000 3.271 92 I CB -0.593 37.303 38.000 -0.173 0.000 1.537 92 I HN 0.593 nan 8.210 nan 0.000 0.545 93 G N 0.952 109.826 108.800 0.123 0.000 2.653 93 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 93 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 93 G C 0.128 175.163 174.900 0.226 0.000 1.138 93 G CA 0.214 45.402 45.100 0.147 0.000 0.782 93 G HN 0.252 nan 8.290 nan 0.000 0.535 94 Y N 1.476 121.763 120.300 -0.023 0.000 2.804 94 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 94 Y C 1.310 177.199 175.900 -0.018 0.000 1.252 94 Y CA -0.431 57.651 58.100 -0.031 0.000 1.576 94 Y CB -0.133 38.313 38.460 -0.023 0.000 1.223 94 Y HN 0.479 nan 8.280 nan 0.000 0.536 95 R N 1.167 121.714 120.500 0.078 0.000 3.263 95 R HA 0.958 5.298 4.340 0.000 0.000 0.262 95 R C -1.794 174.506 176.300 -0.000 0.000 0.996 95 R CA -1.160 54.967 56.100 0.045 0.000 0.858 95 R CB 0.954 31.279 30.300 0.041 0.000 1.538 95 R HN 0.479 nan 8.270 nan 0.000 0.419 96 A N 0.311 123.134 122.820 0.005 0.000 2.606 96 A HA 0.765 5.085 4.320 0.000 0.000 0.293 96 A C -1.482 176.101 177.584 -0.001 0.000 1.082 96 A CA -0.953 51.081 52.037 -0.005 0.000 0.685 96 A CB 1.948 20.956 19.000 0.015 0.000 1.284 96 A HN 0.554 nan 8.150 nan 0.000 0.408 97 R N 1.072 121.565 120.500 -0.011 0.000 2.500 97 R HA 0.315 4.655 4.340 0.000 0.000 0.299 97 R C -1.454 174.840 176.300 -0.010 0.000 1.038 97 R CA -0.906 55.187 56.100 -0.010 0.000 0.903 97 R CB 1.592 31.880 30.300 -0.021 0.000 1.177 97 R HN 0.515 nan 8.270 nan 0.000 0.455 98 L N 4.258 125.485 121.223 0.006 0.000 2.717 98 L HA -0.000 4.340 4.340 0.000 0.000 0.281 98 L C -0.035 176.831 176.870 -0.006 0.000 1.329 98 L CA 0.580 55.426 54.840 0.010 0.000 1.202 98 L CB 0.071 42.145 42.059 0.025 0.000 1.425 98 L HN 0.364 nan 8.230 nan 0.000 0.438 99 V N 5.070 124.969 119.914 -0.025 0.000 2.229 99 V HA 0.429 4.549 4.120 0.000 0.000 0.245 99 V C 1.354 177.432 176.094 -0.026 0.000 1.243 99 V CA 0.660 62.943 62.300 -0.028 0.000 1.176 99 V CB -0.657 31.142 31.823 -0.041 0.000 1.323 99 V HN 1.024 nan 8.190 nan 0.000 0.499 100 G N 5.454 114.247 108.800 -0.012 0.000 2.557 100 G HA2 -0.326 3.634 3.960 0.000 0.000 0.292 100 G HA3 -0.326 3.634 3.960 0.000 0.000 0.292 100 G C 0.669 175.569 174.900 0.001 0.000 1.162 100 G CA 0.429 45.525 45.100 -0.006 0.000 0.964 100 G HN 0.545 nan 8.290 nan 0.000 0.541 101 R N 1.506 122.004 120.500 -0.004 0.000 2.515 101 R HA 0.603 4.943 4.340 0.000 0.000 0.294 101 R C 0.830 177.115 176.300 -0.025 0.000 1.021 101 R CA 0.545 56.652 56.100 0.011 0.000 1.081 101 R CB 0.332 30.644 30.300 0.021 0.000 1.263 101 R HN 0.764 nan 8.270 nan 0.000 0.557 102 A N 0.735 123.514 122.820 -0.069 0.000 2.392 102 A HA 0.834 5.154 4.320 0.000 0.000 0.283 102 A C -1.151 176.322 177.584 -0.186 0.000 1.197 102 A CA -0.673 51.261 52.037 -0.172 0.000 0.895 102 A CB 1.219 20.135 19.000 -0.141 0.000 1.400 102 A HN 0.245 nan 8.150 nan 0.000 0.461 103 L N -0.882 120.176 121.223 -0.275 0.000 2.545 103 L HA 0.654 4.994 4.340 0.000 0.000 0.258 103 L C -0.969 175.805 176.870 -0.161 0.000 0.942 103 L CA -0.409 54.320 54.840 -0.186 0.000 0.855 103 L CB 1.963 43.931 42.059 -0.152 0.000 1.374 103 L HN 0.946 nan 8.230 nan 0.000 0.411 104 E N 5.206 125.349 120.200 -0.095 0.000 2.227 104 E HA 0.588 4.938 4.350 0.000 0.000 0.268 104 E C -1.804 174.751 176.600 -0.076 0.000 0.907 104 E CA -0.999 55.349 56.400 -0.086 0.000 0.786 104 E CB 2.019 31.671 29.700 -0.080 0.000 1.191 104 E HN 0.662 nan 8.360 nan 0.000 0.411 105 L N 2.275 123.442 121.223 -0.094 0.000 2.377 105 L HA 0.323 4.663 4.340 0.000 0.000 0.270 105 L C 0.099 176.862 176.870 -0.179 0.000 0.991 105 L CA -0.910 53.857 54.840 -0.123 0.000 0.851 105 L CB 0.034 42.010 42.059 -0.137 0.000 1.218 105 L HN 0.714 nan 8.230 nan 0.000 0.420 106 T N 0.142 114.600 114.554 -0.160 0.000 2.743 106 T HA 0.406 4.756 4.350 0.000 0.000 0.290 106 T C 0.512 175.026 174.700 -0.310 0.000 0.908 106 T CA -0.353 61.638 62.100 -0.181 0.000 1.092 106 T CB 0.277 69.083 68.868 -0.104 0.000 0.882 106 T HN 0.650 nan 8.240 nan 0.000 0.531 107 V N 0.799 120.396 119.914 -0.529 0.000 2.562 107 V HA 0.764 4.884 4.120 0.000 0.000 0.274 107 V C 1.065 176.583 176.094 -0.960 0.000 1.075 107 V CA -0.183 61.449 62.300 -1.114 0.000 1.204 107 V CB -0.317 30.774 31.823 -1.220 0.000 1.478 107 V HN 1.265 nan 8.190 nan 0.000 0.622 108 G N 0.345 108.952 108.800 -0.321 0.000 2.213 108 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 108 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 108 G C -0.172 174.837 174.900 0.182 0.000 0.991 108 G CA 0.253 45.377 45.100 0.041 0.000 0.629 108 G HN 0.521 nan 8.290 nan 0.000 0.517 109 F N 1.270 121.205 119.950 -0.024 0.000 2.234 109 F HA 0.633 5.160 4.527 0.000 0.000 0.292 109 F C 1.841 177.654 175.800 0.022 0.000 1.187 109 F CA -0.356 57.645 58.000 0.002 0.000 1.128 109 F CB 0.336 39.332 39.000 -0.007 0.000 1.507 109 F HN -0.041 nan 8.300 nan 0.000 0.512 110 S N -2.020 113.831 115.700 0.253 0.000 2.575 110 S HA 0.041 4.511 4.470 0.000 0.000 0.215 110 S C -0.298 174.424 174.600 0.203 0.000 0.966 110 S CA 0.310 58.608 58.200 0.164 0.000 0.911 110 S CB -0.433 62.832 63.200 0.108 0.000 0.780 110 S HN 0.557 nan 8.310 nan 0.000 0.514 111 H N 1.349 120.485 119.070 0.109 0.000 2.947 111 H HA 0.365 4.921 4.556 0.000 0.000 0.354 111 H C -2.881 172.488 175.328 0.069 0.000 1.085 111 H CA -1.504 54.585 56.048 0.068 0.000 1.253 111 H CB 1.445 31.235 29.762 0.047 0.000 1.757 111 H HN -0.107 nan 8.280 nan 0.000 0.523 112 P HA -0.023 nan 4.420 nan 0.000 0.266 112 P C -0.583 176.705 177.300 -0.019 0.000 1.195 112 P CA -0.093 62.913 63.100 -0.156 0.000 0.768 112 P CB 0.841 32.400 31.700 -0.235 0.000 0.838 113 V N 4.481 124.388 119.914 -0.013 0.000 2.389 113 V HA 0.046 4.166 4.120 0.000 0.000 0.264 113 V C 0.667 176.750 176.094 -0.019 0.000 1.049 113 V CA -0.526 61.792 62.300 0.029 0.000 0.932 113 V CB 1.036 32.871 31.823 0.020 0.000 1.011 113 V HN 0.268 nan 8.190 nan 0.000 0.475 114 V N 6.607 126.520 119.914 -0.001 0.000 2.455 114 V HA 0.222 4.342 4.120 0.000 0.000 0.273 114 V C 0.226 176.273 176.094 -0.077 0.000 1.045 114 V CA -0.202 62.070 62.300 -0.046 0.000 0.976 114 V CB 1.282 33.093 31.823 -0.020 0.000 0.993 114 V HN 0.590 nan 8.190 nan 0.000 0.475 115 V N 4.845 124.667 119.914 -0.154 0.000 2.398 115 V HA 0.320 4.440 4.120 0.000 0.000 0.286 115 V C 0.399 176.302 176.094 -0.318 0.000 1.026 115 V CA -0.647 61.529 62.300 -0.206 0.000 0.868 115 V CB 1.611 33.290 31.823 -0.240 0.000 0.982 115 V HN 0.944 nan 8.190 nan 0.000 0.443 116 E N 6.455 126.532 120.200 -0.204 0.000 2.408 116 E HA 0.196 4.546 4.350 0.000 0.000 0.259 116 E C -2.312 174.135 176.600 -0.255 0.000 1.110 116 E CA -1.420 54.873 56.400 -0.179 0.000 0.929 116 E CB 1.173 30.829 29.700 -0.073 0.000 0.971 116 E HN 0.448 nan 8.360 nan 0.000 0.438 117 P HA 0.299 nan 4.420 nan 0.000 0.224 117 P C -2.623 174.725 177.300 0.079 0.000 1.784 117 P CA -1.721 61.388 63.100 0.015 0.000 1.198 117 P CB 0.829 32.536 31.700 0.011 0.000 1.654 118 P HA 0.054 nan 4.420 nan 0.000 0.268 118 P C 0.282 177.616 177.300 0.058 0.000 1.208 118 P CA 0.171 63.311 63.100 0.068 0.000 0.777 118 P CB 0.869 32.614 31.700 0.075 0.000 0.875 119 E N 0.807 121.026 120.200 0.032 0.000 2.568 119 E HA 0.138 4.488 4.350 0.000 0.000 0.262 119 E C 1.490 178.099 176.600 0.015 0.000 0.961 119 E CA 1.811 58.223 56.400 0.020 0.000 0.945 119 E CB -0.621 29.084 29.700 0.010 0.000 0.924 119 E HN 0.765 nan 8.360 nan 0.000 0.467 120 G N 3.956 112.760 108.800 0.006 0.000 2.284 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 120 G C 0.224 175.114 174.900 -0.016 0.000 0.997 120 G CA 0.235 45.327 45.100 -0.013 0.000 0.621 120 G HN 0.488 nan 8.290 nan 0.000 0.534 121 I N 2.597 123.177 120.570 0.017 0.000 2.325 121 I HA 0.338 4.508 4.170 0.000 0.000 0.291 121 I C 0.470 176.627 176.117 0.067 0.000 1.019 121 I CA 0.126 61.438 61.300 0.021 0.000 1.302 121 I CB 0.852 38.890 38.000 0.062 0.000 1.401 121 I HN 0.038 nan 8.210 nan 0.000 0.485 122 T N 6.982 121.541 114.554 0.008 0.000 2.795 122 T HA 0.466 4.816 4.350 0.000 0.000 0.282 122 T C -0.393 174.313 174.700 0.009 0.000 0.980 122 T CA -0.289 61.845 62.100 0.057 0.000 1.012 122 T CB 0.891 69.786 68.868 0.045 0.000 0.936 122 T HN 0.128 nan 8.240 nan 0.000 0.457 123 F N 2.136 122.090 119.950 0.006 0.000 2.426 123 F HA 0.401 4.928 4.527 0.000 0.000 0.348 123 F C 0.691 176.494 175.800 0.005 0.000 1.124 123 F CA -0.619 57.381 58.000 0.000 0.000 1.008 123 F CB 1.332 40.328 39.000 -0.007 0.000 1.139 123 F HN 0.524 nan 8.300 nan 0.000 0.452 124 E N 3.174 123.436 120.200 0.104 0.000 2.246 124 E HA 0.469 4.819 4.350 0.000 0.000 0.266 124 E C -1.446 175.192 176.600 0.064 0.000 0.880 124 E CA -0.809 55.637 56.400 0.077 0.000 0.762 124 E CB 2.852 32.574 29.700 0.036 0.000 1.180 124 E HN 0.207 nan 8.360 nan 0.000 0.416 125 V N 5.223 125.175 119.914 0.064 0.000 2.357 125 V HA 0.228 4.348 4.120 0.000 0.000 0.284 125 V C -1.372 174.738 176.094 0.027 0.000 1.018 125 V CA -1.159 61.168 62.300 0.046 0.000 0.841 125 V CB 0.990 32.842 31.823 0.048 0.000 0.991 125 V HN 0.663 nan 8.190 nan 0.000 0.437 126 P HA 0.156 nan 4.420 nan 0.000 0.251 126 P C 0.057 177.365 177.300 0.013 0.000 1.289 126 P CA 0.053 63.160 63.100 0.010 0.000 0.676 126 P CB 0.349 32.052 31.700 0.005 0.000 1.294 127 E N 0.485 120.692 120.200 0.013 0.000 2.404 127 E HA 0.045 4.395 4.350 0.000 0.000 0.261 127 E C -1.554 175.058 176.600 0.021 0.000 1.074 127 E CA -1.531 54.879 56.400 0.015 0.000 0.917 127 E CB -0.366 29.343 29.700 0.015 0.000 0.965 127 E HN 0.320 nan 8.360 nan 0.000 0.433 128 P HA -0.077 nan 4.420 nan 0.000 0.239 128 P C 0.841 178.162 177.300 0.036 0.000 1.184 128 P CA 0.990 64.106 63.100 0.026 0.000 0.760 128 P CB 0.078 31.791 31.700 0.022 0.000 0.884 129 T N -3.971 110.606 114.554 0.039 0.000 3.010 129 T HA 0.105 4.455 4.350 0.000 0.000 0.252 129 T C 1.200 175.932 174.700 0.053 0.000 1.047 129 T CA 0.036 62.168 62.100 0.052 0.000 1.140 129 T CB 0.067 68.963 68.868 0.047 0.000 0.885 129 T HN 0.005 nan 8.240 nan 0.000 0.464 130 R N 0.408 120.931 120.500 0.039 0.000 2.536 130 R HA 0.639 4.979 4.340 0.000 0.000 0.279 130 R C -1.745 174.571 176.300 0.028 0.000 1.001 130 R CA -0.497 55.623 56.100 0.034 0.000 1.027 130 R CB 1.294 31.606 30.300 0.021 0.000 1.096 130 R HN 0.111 nan 8.270 nan 0.000 0.502 131 V N 4.100 124.024 119.914 0.017 0.000 2.655 131 V HA 0.395 4.515 4.120 0.000 0.000 0.301 131 V C -0.613 175.457 176.094 -0.040 0.000 1.082 131 V CA -0.787 61.518 62.300 0.008 0.000 0.899 131 V CB 1.882 33.727 31.823 0.036 0.000 1.014 131 V HN 0.798 nan 8.190 nan 0.000 0.429 132 R N 2.674 123.143 120.500 -0.051 0.000 2.598 132 R HA 0.822 5.162 4.340 0.000 0.000 0.279 132 R C -1.309 174.881 176.300 -0.184 0.000 0.984 132 R CA -0.728 55.314 56.100 -0.096 0.000 0.999 132 R CB 2.354 32.621 30.300 -0.056 0.000 1.114 132 R HN 0.467 nan 8.270 nan 0.000 0.493 133 V N 2.050 121.815 119.914 -0.248 0.000 2.409 133 V HA 0.202 4.322 4.120 0.000 0.000 0.290 133 V C -0.285 175.681 176.094 -0.214 0.000 1.017 133 V CA -0.756 61.306 62.300 -0.396 0.000 0.841 133 V CB 1.543 33.006 31.823 -0.599 0.000 1.003 133 V HN 0.815 nan 8.190 nan 0.000 0.426 134 S N 2.833 118.454 115.700 -0.133 0.000 2.610 134 S HA 0.878 5.348 4.470 0.000 0.000 0.273 134 S C 0.378 174.923 174.600 -0.092 0.000 1.274 134 S CA -0.350 57.844 58.200 -0.010 0.000 1.023 134 S CB 1.778 65.057 63.200 0.132 0.000 0.962 134 S HN 1.253 nan 8.310 nan 0.000 0.523 135 G N 0.252 108.975 108.800 -0.129 0.000 2.717 135 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 135 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 135 G C -0.587 174.197 174.900 -0.193 0.000 1.424 135 G CA -0.906 44.107 45.100 -0.146 0.000 1.033 135 G HN 0.540 nan 8.290 nan 0.000 0.577 136 I N 1.863 122.321 120.570 -0.187 0.000 3.518 136 I HA 0.125 4.295 4.170 0.000 0.000 0.305 136 I C 0.951 177.003 176.117 -0.108 0.000 1.204 136 I CA 0.716 61.912 61.300 -0.173 0.000 1.211 136 I CB -0.592 37.325 38.000 -0.139 0.000 1.018 136 I HN 0.549 nan 8.210 nan 0.000 0.500 137 D N -0.414 119.929 120.400 -0.094 0.000 3.612 137 D HA 0.289 4.929 4.640 0.000 0.000 0.152 137 D C 0.909 177.181 176.300 -0.048 0.000 1.365 137 D CA -0.289 53.675 54.000 -0.061 0.000 1.440 137 D CB 1.438 42.208 40.800 -0.050 0.000 1.533 137 D HN -0.002 nan 8.370 nan 0.000 0.347 138 K N -1.046 119.331 120.400 -0.039 0.000 2.390 138 K HA -0.183 4.137 4.320 0.000 0.000 0.207 138 K C 1.459 178.048 176.600 -0.018 0.000 2.732 138 K CA 0.613 56.883 56.287 -0.027 0.000 1.329 138 K CB -1.015 31.474 32.500 -0.018 0.000 2.972 138 K HN 0.091 nan 8.250 nan 0.000 0.314 139 Q N 2.311 122.103 119.800 -0.013 0.000 2.045 139 Q HA -0.219 4.121 4.340 0.000 0.000 0.215 139 Q C 1.403 177.398 176.000 -0.009 0.000 1.026 139 Q CA 2.915 58.714 55.803 -0.008 0.000 0.885 139 Q CB -0.201 28.533 28.738 -0.008 0.000 0.984 139 Q HN 0.369 nan 8.270 nan 0.000 0.414 140 K N -0.703 119.688 120.400 -0.015 0.000 1.965 140 K HA -0.151 4.169 4.320 0.000 0.000 0.220 140 K C 2.120 178.703 176.600 -0.029 0.000 1.046 140 K CA 1.584 57.862 56.287 -0.015 0.000 0.974 140 K CB -0.896 31.593 32.500 -0.018 0.000 0.738 140 K HN 0.156 nan 8.250 nan 0.000 0.444 141 V N 1.068 120.952 119.914 -0.050 0.000 2.230 141 V HA -0.355 3.765 4.120 0.000 0.000 0.256 141 V C 2.385 178.437 176.094 -0.071 0.000 1.064 141 V CA 2.428 64.680 62.300 -0.080 0.000 1.050 141 V CB -1.249 30.526 31.823 -0.080 0.000 0.666 141 V HN 0.753 nan 8.190 nan 0.000 0.457 142 G N -1.786 106.989 108.800 -0.041 0.000 2.574 142 G HA2 -0.394 3.566 3.960 0.000 0.000 0.220 142 G HA3 -0.394 3.566 3.960 0.000 0.000 0.220 142 G C 1.471 176.367 174.900 -0.007 0.000 1.173 142 G CA 1.247 46.337 45.100 -0.017 0.000 0.772 142 G HN 0.489 nan 8.290 nan 0.000 0.585 143 Q N 0.145 119.944 119.800 -0.002 0.000 1.985 143 Q HA -0.112 4.228 4.340 0.000 0.000 0.207 143 Q C 3.052 179.057 176.000 0.008 0.000 0.996 143 Q CA 1.684 57.494 55.803 0.012 0.000 0.851 143 Q CB -1.007 27.738 28.738 0.013 0.000 0.921 143 Q HN 0.337 nan 8.270 nan 0.000 0.418 144 V N 1.330 121.241 119.914 -0.005 0.000 2.546 144 V HA -0.320 3.800 4.120 0.000 0.000 0.254 144 V C 2.407 178.487 176.094 -0.024 0.000 1.076 144 V CA 1.655 63.962 62.300 0.011 0.000 1.087 144 V CB -1.316 30.512 31.823 0.008 0.000 0.674 144 V HN 0.394 nan 8.190 nan 0.000 0.470 145 A N 0.356 123.121 122.820 -0.091 0.000 1.841 145 A HA -0.193 4.127 4.320 0.000 0.000 0.216 145 A C 2.507 180.057 177.584 -0.056 0.000 1.199 145 A CA 2.532 54.473 52.037 -0.160 0.000 0.621 145 A CB -1.163 17.671 19.000 -0.276 0.000 0.835 145 A HN 0.609 nan 8.150 nan 0.000 0.445 146 A N 0.286 123.121 122.820 0.024 0.000 1.863 146 A HA -0.365 3.955 4.320 0.000 0.000 0.218 146 A C 1.837 179.454 177.584 0.054 0.000 1.233 146 A CA 2.372 54.458 52.037 0.082 0.000 0.655 146 A CB -1.535 17.513 19.000 0.079 0.000 0.839 146 A HN 0.771 nan 8.150 nan 0.000 0.454 147 N N -0.319 118.410 118.700 0.047 0.000 2.103 147 N HA -0.259 4.481 4.740 0.000 0.000 0.200 147 N C 1.628 177.172 175.510 0.055 0.000 1.016 147 N CA 1.823 54.906 53.050 0.054 0.000 0.890 147 N CB -0.521 38.007 38.487 0.068 0.000 1.075 147 N HN 0.437 nan 8.380 nan 0.000 0.506 148 I N 1.188 121.797 120.570 0.065 0.000 2.113 148 I HA -0.276 3.894 4.170 0.000 0.000 0.242 148 I C 2.510 178.636 176.117 0.015 0.000 1.064 148 I CA 1.582 62.920 61.300 0.063 0.000 1.320 148 I CB -1.232 36.803 38.000 0.057 0.000 1.028 148 I HN 0.350 nan 8.210 nan 0.000 0.406 149 R N 1.602 122.109 120.500 0.012 0.000 2.276 149 R HA 0.090 4.430 4.340 0.000 0.000 0.203 149 R C 2.156 178.458 176.300 0.003 0.000 1.017 149 R CA 1.081 57.186 56.100 0.009 0.000 1.010 149 R CB -0.362 29.995 30.300 0.095 0.000 0.900 149 R HN 0.213 nan 8.270 nan 0.000 0.469 150 A N 2.246 125.081 122.820 0.025 0.000 1.908 150 A HA -0.135 4.185 4.320 0.000 0.000 0.218 150 A C 1.935 179.537 177.584 0.031 0.000 1.181 150 A CA 1.527 53.582 52.037 0.030 0.000 0.627 150 A CB -0.457 18.568 19.000 0.041 0.000 0.818 150 A HN 0.318 nan 8.150 nan 0.000 0.445 151 I N -0.819 119.762 120.570 0.020 0.000 2.109 151 I HA -0.251 3.919 4.170 0.000 0.000 0.233 151 I C 1.788 177.899 176.117 -0.009 0.000 1.005 151 I CA 1.752 63.061 61.300 0.015 0.000 1.294 151 I CB -1.671 36.269 38.000 -0.101 0.000 1.005 151 I HN 0.266 nan 8.210 nan 0.000 0.392 152 R N 0.694 121.128 120.500 -0.110 0.000 2.601 152 R HA 0.332 4.672 4.340 0.000 0.000 0.220 152 R C 0.777 177.027 176.300 -0.083 0.000 1.329 152 R CA -0.294 55.746 56.100 -0.100 0.000 1.043 152 R CB 0.436 30.636 30.300 -0.167 0.000 1.807 152 R HN 0.326 nan 8.270 nan 0.000 0.537 153 K N -1.385 118.946 120.400 -0.116 0.000 1.902 153 K HA 0.492 4.812 4.320 0.000 0.000 0.309 153 K C -2.273 174.197 176.600 -0.217 0.000 0.941 153 K CA -0.489 55.731 56.287 -0.111 0.000 0.607 153 K CB -0.185 32.298 32.500 -0.028 0.000 3.432 153 K HN 0.435 nan 8.250 nan 0.000 1.214 154 P HA 0.251 nan 4.420 nan 0.000 0.508 154 P C 0.581 177.930 177.300 0.083 0.000 1.021 154 P CA 0.488 63.564 63.100 -0.041 0.000 2.265 154 P CB 1.016 32.759 31.700 0.071 0.000 1.196 155 S N 0.188 115.933 115.700 0.074 0.000 2.743 155 S HA 0.353 4.823 4.470 0.000 0.000 0.230 155 S C 0.978 175.633 174.600 0.091 0.000 0.950 155 S CA -0.060 58.205 58.200 0.109 0.000 0.976 155 S CB -1.436 61.802 63.200 0.064 0.000 0.779 155 S HN 0.165 nan 8.310 nan 0.000 0.487 156 A N 1.577 124.459 122.820 0.103 0.000 3.179 156 A HA 0.111 4.431 4.320 0.000 0.000 0.268 156 A C 0.009 177.709 177.584 0.193 0.000 2.022 156 A CA -0.198 51.902 52.037 0.104 0.000 1.504 156 A CB -1.458 17.602 19.000 0.100 0.000 0.897 156 A HN 0.548 nan 8.150 nan 0.000 0.600 157 Y N 1.303 121.660 120.300 0.095 0.000 2.997 157 Y HA -0.264 4.287 4.550 0.000 0.000 0.211 157 Y C 1.047 177.059 175.900 0.187 0.000 1.322 157 Y CA 1.719 59.890 58.100 0.119 0.000 0.873 157 Y CB -1.988 36.514 38.460 0.072 0.000 1.348 157 Y HN 0.856 nan 8.280 nan 0.000 0.349 158 H N -0.603 118.619 119.070 0.253 0.000 4.396 158 H HA -0.276 4.280 4.556 0.000 0.000 0.255 158 H C 1.338 176.758 175.328 0.153 0.000 0.574 158 H CA 0.842 56.997 56.048 0.178 0.000 0.744 158 H CB 0.077 29.893 29.762 0.090 0.000 0.934 158 H HN 0.629 nan 8.280 nan 0.000 0.417 159 E N -0.842 119.420 120.200 0.103 0.000 4.540 159 E HA -0.225 4.125 4.350 0.000 0.000 0.175 159 E C -0.340 176.361 176.600 0.168 0.000 1.236 159 E CA 2.268 58.720 56.400 0.087 0.000 2.396 159 E CB -0.638 29.104 29.700 0.070 0.000 1.797 159 E HN 0.430 nan 8.360 nan 0.000 0.437 160 K N 1.477 121.957 120.400 0.134 0.000 2.412 160 K HA 0.485 4.805 4.320 0.000 0.000 0.284 160 K C 0.516 177.234 176.600 0.196 0.000 1.046 160 K CA 1.014 57.370 56.287 0.114 0.000 0.999 160 K CB 0.731 33.270 32.500 0.064 0.000 0.941 160 K HN 0.518 nan 8.250 nan 0.000 0.474 161 G N 1.865 110.802 108.800 0.228 0.000 2.357 161 G HA2 0.050 4.010 3.960 0.000 0.000 0.289 161 G HA3 0.050 4.010 3.960 0.000 0.000 0.289 161 G C -1.237 173.525 174.900 -0.229 0.000 1.302 161 G CA -1.076 43.975 45.100 -0.081 0.000 0.936 161 G HN 0.418 nan 8.290 nan 0.000 0.513 162 I N 0.066 120.367 120.570 -0.448 0.000 2.362 162 I HA 0.665 4.835 4.170 0.000 0.000 0.289 162 I C -0.540 175.312 176.117 -0.442 0.000 0.994 162 I CA -0.842 60.283 61.300 -0.291 0.000 1.158 162 I CB 1.049 38.977 38.000 -0.120 0.000 1.315 162 I HN 0.510 nan 8.210 nan 0.000 0.451 163 Y N 4.519 124.895 120.300 0.127 0.000 2.968 163 Y HA 0.616 5.166 4.550 0.000 0.000 0.316 163 Y C -0.309 175.825 175.900 0.389 0.000 1.359 163 Y CA -0.880 57.358 58.100 0.229 0.000 1.107 163 Y CB 0.445 38.964 38.460 0.099 0.000 1.374 163 Y HN 0.306 nan 8.280 nan 0.000 0.621 164 Y N -1.121 119.298 120.300 0.199 0.000 2.914 164 Y HA 0.609 5.159 4.550 0.000 0.000 0.324 164 Y C 1.120 177.065 175.900 0.074 0.000 1.280 164 Y CA -1.755 56.404 58.100 0.098 0.000 1.133 164 Y CB 0.060 38.561 38.460 0.068 0.000 1.395 164 Y HN 0.543 nan 8.280 nan 0.000 0.645 165 A N -0.140 122.825 122.820 0.241 0.000 2.252 165 A HA 0.287 4.607 4.320 0.000 0.000 0.207 165 A C 0.939 178.605 177.584 0.137 0.000 1.194 165 A CA 0.698 52.818 52.037 0.138 0.000 0.809 165 A CB -1.485 17.569 19.000 0.091 0.000 0.814 165 A HN 0.604 nan 8.150 nan 0.000 0.482 166 G N 0.120 109.038 108.800 0.197 0.000 2.325 166 G HA2 0.459 4.419 3.960 0.000 0.000 0.298 166 G HA3 0.459 4.419 3.960 0.000 0.000 0.298 166 G C -0.415 174.515 174.900 0.049 0.000 1.134 166 G CA -0.474 44.676 45.100 0.084 0.000 0.876 166 G HN 0.514 nan 8.290 nan 0.000 0.452 167 E N 2.746 122.960 120.200 0.024 0.000 2.344 167 E HA 0.159 4.509 4.350 0.000 0.000 0.270 167 E C -1.237 175.383 176.600 0.033 0.000 1.021 167 E CA -0.972 55.439 56.400 0.017 0.000 0.887 167 E CB 1.124 30.835 29.700 0.018 0.000 0.997 167 E HN 0.460 nan 8.360 nan 0.000 0.429 168 P HA 0.323 nan 4.420 nan 0.000 0.341 168 P C -0.819 176.628 177.300 0.246 0.000 1.332 168 P CA -0.415 62.759 63.100 0.123 0.000 0.769 168 P CB 0.697 32.353 31.700 -0.074 0.000 1.726 169 V N -0.132 120.061 119.914 0.465 0.000 2.903 169 V HA 0.114 4.234 4.120 0.000 0.000 0.289 169 V C 1.381 177.686 176.094 0.352 0.000 1.355 169 V CA -0.803 61.677 62.300 0.300 0.000 0.953 169 V CB 2.028 33.941 31.823 0.150 0.000 1.102 169 V HN 0.682 nan 8.190 nan 0.000 0.435 170 R N 4.663 125.173 120.500 0.015 0.000 2.256 170 R HA 0.077 4.417 4.340 0.000 0.000 0.216 170 R C 0.418 176.987 176.300 0.448 0.000 1.080 170 R CA 2.271 58.345 56.100 -0.043 0.000 0.848 170 R CB -0.844 29.309 30.300 -0.246 0.000 0.794 170 R HN 1.646 nan 8.270 nan 0.000 0.438 171 L N 0.000 121.585 121.223 0.603 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