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 3d5d_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 63.099 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 0.623 121.018 120.400 -0.007 0.000 2.156 13 K HA 0.551 4.871 4.320 0.000 0.000 0.271 13 K C 1.089 177.682 176.600 -0.011 0.000 0.995 13 K CA 0.453 56.736 56.287 -0.007 0.000 0.890 13 K CB 1.573 34.069 32.500 -0.007 0.000 1.073 13 K HN 0.413 nan 8.250 nan 0.000 0.454 14 G N 1.207 110.001 108.800 -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 0.336 175.228 174.900 -0.013 0.000 0.986 14 G CA 0.764 45.857 45.100 -0.011 0.000 0.683 14 G HN 0.508 nan 8.290 nan 0.000 0.527 15 V N -3.113 116.793 119.914 -0.012 0.000 3.170 15 V HA 0.884 5.004 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 0.132 62.424 62.300 -0.013 0.000 1.063 15 V CB 1.968 33.785 31.823 -0.011 0.000 1.123 15 V HN 0.548 nan 8.190 nan 0.000 0.464 16 S N 0.867 116.561 115.700 -0.009 0.000 2.300 16 S HA 0.358 4.828 4.470 0.000 0.000 0.172 16 S C -0.492 174.105 174.600 -0.005 0.000 1.484 16 S CA -0.344 57.852 58.200 -0.007 0.000 1.265 16 S CB 0.549 63.744 63.200 -0.008 0.000 1.313 16 S HN 0.673 nan 8.310 nan 0.000 0.387 17 V N 2.942 122.853 119.914 -0.004 0.000 2.479 17 V HA 0.193 4.313 4.120 0.000 0.000 0.281 17 V C 0.299 176.392 176.094 -0.002 0.000 1.031 17 V CA 0.275 62.573 62.300 -0.003 0.000 1.038 17 V CB 0.454 32.276 31.823 -0.002 0.000 0.981 17 V HN 0.577 nan 8.190 nan 0.000 0.478 18 E N 3.915 124.114 120.200 -0.002 0.000 2.218 18 E HA 0.474 4.824 4.350 0.000 0.000 0.263 18 E C -1.217 175.383 176.600 -0.001 0.000 0.879 18 E CA -0.713 55.686 56.400 -0.001 0.000 0.762 18 E CB 2.511 32.210 29.700 -0.002 0.000 1.166 18 E HN 0.415 nan 8.360 nan 0.000 0.415 19 V N 2.307 122.221 119.914 0.000 0.000 2.546 19 V HA 0.538 4.658 4.120 0.000 0.000 0.284 19 V C 0.242 176.337 176.094 0.001 0.000 1.050 19 V CA -0.147 62.153 62.300 0.001 0.000 0.981 19 V CB 1.178 33.002 31.823 0.002 0.000 0.990 19 V HN 0.821 nan 8.190 nan 0.000 0.474 20 A N 6.023 128.844 122.820 0.001 0.000 2.347 20 A HA 0.871 5.191 4.320 0.000 0.000 0.301 20 A C -1.902 175.683 177.584 0.002 0.000 1.163 20 A CA -1.488 50.550 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 1.073 178.374 177.300 0.003 0.000 1.121 21 P CA 2.148 65.250 63.100 0.003 0.000 0.939 21 P CB 0.010 31.712 31.700 0.003 0.000 0.761 22 G N -1.062 107.739 108.800 0.001 0.000 3.820 22 G HA2 0.250 4.210 3.960 0.000 0.000 0.293 22 G HA3 0.250 4.210 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 -0.242 44.858 45.100 0.000 0.000 0.921 22 G HN 0.242 nan 8.290 nan 0.000 0.544 23 R N -1.752 118.747 120.500 -0.001 0.000 2.728 23 R HA 0.520 4.860 4.340 0.000 0.000 0.274 23 R C -2.354 173.945 176.300 -0.002 0.000 1.032 23 R CA -0.665 55.434 56.100 -0.002 0.000 0.866 23 R CB 0.795 31.093 30.300 -0.002 0.000 1.263 23 R HN -0.051 nan 8.270 nan 0.000 0.475 24 V N 1.464 121.377 119.914 -0.002 0.000 2.577 24 V HA 0.417 4.537 4.120 0.000 0.000 0.303 24 V C -0.485 175.608 176.094 -0.001 0.000 1.042 24 V CA -0.934 61.365 62.300 -0.002 0.000 0.872 24 V CB 2.088 33.909 31.823 -0.003 0.000 0.998 24 V HN 0.591 nan 8.190 nan 0.000 0.423 25 K N 3.962 124.362 120.400 -0.001 0.000 2.253 25 K HA 0.653 4.973 4.320 0.000 0.000 0.277 25 K C -0.959 175.640 176.600 -0.001 0.000 1.053 25 K CA -0.467 55.819 56.287 -0.001 0.000 0.892 25 K CB 1.851 34.350 32.500 -0.001 0.000 1.102 25 K HN 0.429 nan 8.250 nan 0.000 0.469 26 V N 3.877 123.791 119.914 -0.001 0.000 2.435 26 V HA 0.307 4.427 4.120 0.000 0.000 0.290 26 V C -0.230 175.860 176.094 -0.006 0.000 1.030 26 V CA -0.837 61.461 62.300 -0.002 0.000 0.881 26 V CB 1.318 33.141 31.823 -0.000 0.000 0.983 26 V HN 0.680 nan 8.190 nan 0.000 0.445 27 K N 2.622 123.017 120.400 -0.008 0.000 2.267 27 K HA 0.892 5.212 4.320 0.000 0.000 0.246 27 K C 0.040 176.630 176.600 -0.016 0.000 0.954 27 K CA -0.609 55.671 56.287 -0.012 0.000 0.824 27 K CB 2.574 35.068 32.500 -0.010 0.000 1.167 27 K HN 0.905 nan 8.250 nan 0.000 0.431 28 G N 0.586 109.374 108.800 -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 -2.485 172.398 174.900 -0.027 0.000 1.330 28 G CA -0.851 44.234 45.100 -0.025 0.000 0.789 28 G HN 0.248 nan 8.290 nan 0.000 0.487 29 P HA -0.085 nan 4.420 nan 0.000 0.216 29 P C 1.600 178.881 177.300 -0.032 0.000 1.150 29 P CA 1.252 64.334 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 -1.445 118.931 120.400 -0.041 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 57.276 56.287 -0.041 0.000 0.976 30 K CB -0.295 32.171 32.500 -0.057 0.000 0.765 30 K HN 0.288 nan 8.250 nan 0.000 0.474 31 G N 0.798 109.581 108.800 -0.028 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 -1.683 173.207 174.900 -0.017 0.000 1.329 31 G CA -0.644 44.444 45.100 -0.020 0.000 1.017 31 G HN 0.073 nan 8.290 nan 0.000 0.472 32 E N -0.720 119.473 120.200 -0.012 0.000 2.212 32 E HA 0.775 5.125 4.350 0.000 0.000 0.270 32 E C -0.930 175.667 176.600 -0.004 0.000 0.956 32 E CA -0.858 55.537 56.400 -0.008 0.000 0.825 32 E CB 1.394 31.090 29.700 -0.007 0.000 1.167 32 E HN 0.549 nan 8.360 nan 0.000 0.400 33 L N 2.439 123.662 121.223 -0.000 0.000 2.482 33 L HA 0.354 4.694 4.340 0.000 0.000 0.263 33 L C -0.683 176.190 176.870 0.006 0.000 0.957 33 L CA -0.933 53.910 54.840 0.005 0.000 0.836 33 L CB 2.176 44.244 42.059 0.014 0.000 1.324 33 L HN 0.528 nan 8.230 nan 0.000 0.406 34 E N 2.009 122.212 120.200 0.005 0.000 2.301 34 E HA 0.465 4.815 4.350 0.000 0.000 0.275 34 E C -1.130 175.473 176.600 0.006 0.000 1.030 34 E CA -0.324 56.078 56.400 0.004 0.000 0.852 34 E CB 2.549 32.250 29.700 0.002 0.000 1.060 34 E HN 0.205 nan 8.360 nan 0.000 0.401 35 V N 5.826 125.742 119.914 0.004 0.000 2.445 35 V HA 0.172 4.292 4.120 0.000 0.000 0.283 35 V C -2.285 173.808 176.094 -0.002 0.000 1.014 35 V CA -1.702 60.600 62.300 0.003 0.000 0.852 35 V CB 1.739 33.566 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 -0.213 177.082 177.300 -0.008 0.000 1.170 36 P CA 0.547 63.644 63.100 -0.005 0.000 0.806 36 P CB 0.544 32.240 31.700 -0.006 0.000 0.775 37 V N 3.823 123.732 119.914 -0.008 0.000 2.509 37 V HA 0.096 4.216 4.120 0.000 0.000 0.284 37 V C 1.087 177.175 176.094 -0.010 0.000 1.047 37 V CA -0.297 61.996 62.300 -0.011 0.000 0.952 37 V CB 1.167 32.984 31.823 -0.010 0.000 0.988 37 V HN 0.483 nan 8.190 nan 0.000 0.469 38 S N 6.039 121.731 115.700 -0.014 0.000 2.560 38 S HA 0.052 4.522 4.470 0.000 0.000 0.276 38 S C -1.375 173.222 174.600 -0.005 0.000 1.350 38 S CA -0.402 57.791 58.200 -0.013 0.000 1.024 38 S CB 0.516 63.705 63.200 -0.018 0.000 0.864 38 S HN 0.719 nan 8.310 nan 0.000 0.536 39 P HA -0.072 nan 4.420 nan 0.000 0.210 39 P C 0.590 177.899 177.300 0.015 0.000 1.192 39 P CA 0.825 63.928 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 -0.099 120.114 120.200 0.021 0.000 2.379 40 E HA 0.108 4.458 4.350 0.000 0.000 0.209 40 E C -0.153 176.482 176.600 0.059 0.000 1.284 40 E CA 0.093 56.520 56.400 0.045 0.000 1.333 40 E CB -0.714 29.026 29.700 0.067 0.000 1.307 40 E HN 0.122 nan 8.360 nan 0.000 0.441 41 M N 1.278 120.904 119.600 0.042 0.000 2.465 41 M HA 0.402 4.882 4.480 0.000 0.000 0.316 41 M C -0.294 176.029 176.300 0.038 0.000 1.121 41 M CA -0.853 54.477 55.300 0.050 0.000 0.934 41 M CB 1.862 34.481 32.600 0.031 0.000 1.692 41 M HN -0.016 nan 8.290 nan 0.000 0.444 42 R N 2.299 122.828 120.500 0.049 0.000 2.230 42 R HA 0.362 4.702 4.340 0.000 0.000 0.337 42 R C -0.424 175.893 176.300 0.028 0.000 1.063 42 R CA -0.358 55.765 56.100 0.037 0.000 0.935 42 R CB -0.007 30.318 30.300 0.042 0.000 1.121 42 R HN 0.612 nan 8.270 nan 0.000 0.486 43 V N 2.009 121.932 119.914 0.015 0.000 2.149 43 V HA 0.155 4.275 4.120 0.000 0.000 0.245 43 V C 0.888 176.987 176.094 0.009 0.000 1.349 43 V CA -0.830 61.473 62.300 0.006 0.000 1.289 43 V CB -0.205 31.618 31.823 -0.001 0.000 1.401 43 V HN 0.177 nan 8.190 nan 0.000 0.501 44 V N 3.465 123.388 119.914 0.015 0.000 2.963 44 V HA 0.176 4.296 4.120 0.000 0.000 0.306 44 V C 0.803 176.903 176.094 0.010 0.000 1.077 44 V CA -0.192 62.118 62.300 0.015 0.000 1.124 44 V CB 1.374 33.210 31.823 0.022 0.000 0.987 44 V HN 0.605 nan 8.190 nan 0.000 0.487 45 V N 2.141 122.060 119.914 0.009 0.000 2.647 45 V HA 0.240 4.360 4.120 0.000 0.000 0.305 45 V C 0.065 176.163 176.094 0.007 0.000 1.162 45 V CA -0.543 61.761 62.300 0.007 0.000 1.248 45 V CB -0.002 31.824 31.823 0.004 0.000 1.508 45 V HN 0.863 nan 8.190 nan 0.000 0.647 46 E N 1.801 122.006 120.200 0.009 0.000 2.414 46 E HA 0.199 4.549 4.350 0.000 0.000 0.263 46 E C 0.705 177.309 176.600 0.007 0.000 1.000 46 E CA 0.228 56.633 56.400 0.009 0.000 0.914 46 E CB 0.819 30.526 29.700 0.011 0.000 0.948 46 E HN 0.711 nan 8.360 nan 0.000 0.444 47 E N 0.917 121.121 120.200 0.006 0.000 3.440 47 E HA -0.274 4.076 4.350 0.000 0.000 0.328 47 E C 0.891 177.493 176.600 0.003 0.000 1.514 47 E CA 1.134 57.536 56.400 0.004 0.000 1.926 47 E CB -1.154 28.549 29.700 0.005 0.000 1.874 47 E HN 0.692 nan 8.360 nan 0.000 0.471 48 G N 0.497 109.298 108.800 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 0.302 175.203 174.900 0.002 0.000 1.175 48 G CA 0.543 45.643 45.100 0.001 0.000 0.781 48 G HN 0.391 nan 8.290 nan 0.000 0.542 49 V N -3.096 116.820 119.914 0.003 0.000 3.229 49 V HA 0.858 4.978 4.120 0.000 0.000 0.310 49 V C -0.528 175.568 176.094 0.005 0.000 1.206 49 V CA -1.187 61.116 62.300 0.004 0.000 1.051 49 V CB 1.818 33.645 31.823 0.006 0.000 1.183 49 V HN -0.150 nan 8.190 nan 0.000 0.466 50 V N 0.913 120.830 119.914 0.005 0.000 2.709 50 V HA 0.673 4.793 4.120 0.000 0.000 0.308 50 V C -0.222 175.876 176.094 0.007 0.000 1.062 50 V CA -0.608 61.694 62.300 0.004 0.000 0.901 50 V CB 1.792 33.615 31.823 -0.000 0.000 1.003 50 V HN 0.983 nan 8.190 nan 0.000 0.425 51 R N 2.306 122.812 120.500 0.011 0.000 2.892 51 R HA 0.941 5.281 4.340 0.000 0.000 0.265 51 R C -1.731 174.580 176.300 0.019 0.000 1.025 51 R CA -0.911 55.202 56.100 0.021 0.000 0.982 51 R CB 2.592 32.911 30.300 0.032 0.000 1.185 51 R HN 0.446 nan 8.270 nan 0.000 0.484 52 V N 1.263 121.199 119.914 0.036 0.000 2.777 52 V HA 0.296 4.416 4.120 0.000 0.000 0.306 52 V C -0.833 175.369 176.094 0.180 0.000 1.112 52 V CA -0.750 61.569 62.300 0.033 0.000 0.917 52 V CB 2.319 34.086 31.823 -0.093 0.000 1.018 52 V HN 0.764 nan 8.190 nan 0.000 0.426 53 E N 2.988 123.297 120.200 0.181 0.000 2.378 53 E HA 0.706 5.056 4.350 0.000 0.000 0.265 53 E C -1.061 175.682 176.600 0.239 0.000 0.932 53 E CA -1.147 55.392 56.400 0.231 0.000 0.795 53 E CB 2.966 32.728 29.700 0.103 0.000 1.296 53 E HN 0.725 nan 8.360 nan 0.000 0.438 54 R N 0.312 120.909 120.500 0.162 0.000 2.740 54 R HA 0.446 4.786 4.340 0.000 0.000 0.282 54 R C -2.171 174.170 176.300 0.068 0.000 0.969 54 R CA -1.644 54.541 56.100 0.143 0.000 0.918 54 R CB 1.011 31.402 30.300 0.152 0.000 1.175 54 R HN 0.246 nan 8.270 nan 0.000 0.464 55 P HA -0.085 nan 4.420 nan 0.000 0.234 55 P C -0.219 177.050 177.300 -0.051 0.000 1.167 55 P CA 0.704 63.821 63.100 0.028 0.000 0.763 55 P CB 0.326 32.066 31.700 0.066 0.000 0.835 56 S N -1.722 113.918 115.700 -0.100 0.000 2.815 56 S HA 0.344 4.814 4.470 0.000 0.000 0.296 56 S C -1.228 173.287 174.600 -0.142 0.000 1.224 56 S CA -0.615 57.477 58.200 -0.181 0.000 0.938 56 S CB 0.985 63.963 63.200 -0.371 0.000 1.285 56 S HN -0.166 nan 8.310 nan 0.000 0.549 57 D N 0.775 121.086 120.400 -0.148 0.000 2.952 57 D HA 0.387 5.027 4.640 0.000 0.000 0.373 57 D C -0.385 175.875 176.300 -0.067 0.000 1.360 57 D CA -0.122 53.828 54.000 -0.084 0.000 0.788 57 D CB 0.186 40.948 40.800 -0.064 0.000 1.192 57 D HN 0.529 nan 8.370 nan 0.000 0.462 58 E N -0.419 119.730 120.200 -0.085 0.000 2.700 58 E HA 0.352 4.702 4.350 0.000 0.000 0.253 58 E C 0.831 177.497 176.600 0.110 0.000 1.175 58 E CA -0.776 55.629 56.400 0.008 0.000 1.010 58 E CB 1.409 31.111 29.700 0.003 0.000 1.284 58 E HN -0.165 nan 8.360 nan 0.000 0.557 59 R N 0.691 121.262 120.500 0.118 0.000 2.057 59 R HA 0.000 4.340 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 -0.153 30.180 30.300 0.055 0.000 0.848 59 R HN 0.360 nan 8.270 nan 0.000 0.430 60 R N -0.997 119.566 120.500 0.104 0.000 2.193 60 R HA -0.113 4.227 4.340 0.000 0.000 0.229 60 R C 1.823 178.086 176.300 -0.062 0.000 1.110 60 R CA 1.558 57.653 56.100 -0.008 0.000 0.988 60 R CB -0.299 29.947 30.300 -0.090 0.000 0.871 60 R HN 0.434 nan 8.270 nan 0.000 0.458 61 H N -0.067 119.017 119.070 0.022 0.000 2.448 61 H HA 0.064 4.620 4.556 0.000 0.000 0.292 61 H C 1.717 177.076 175.328 0.051 0.000 1.035 61 H CA 0.859 56.928 56.048 0.034 0.000 1.349 61 H CB 0.183 29.958 29.762 0.022 0.000 1.425 61 H HN 0.050 nan 8.280 nan 0.000 0.539 62 K N 0.293 120.784 120.400 0.152 0.000 2.009 62 K HA -0.113 4.207 4.320 0.000 0.000 0.210 62 K C 2.304 178.966 176.600 0.103 0.000 1.049 62 K CA 1.678 58.023 56.287 0.097 0.000 0.929 62 K CB -0.078 32.456 32.500 0.058 0.000 0.714 62 K HN 0.101 nan 8.250 nan 0.000 0.440 63 S N 1.625 117.366 115.700 0.068 0.000 2.359 63 S HA -0.132 4.338 4.470 0.000 0.000 0.224 63 S C 2.010 176.636 174.600 0.043 0.000 1.035 63 S CA 1.205 59.431 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 0.804 122.045 121.223 0.030 0.000 2.042 64 L HA -0.190 4.150 4.340 0.000 0.000 0.210 64 L C 2.661 179.561 176.870 0.050 0.000 1.076 64 L CA 1.615 56.463 54.840 0.014 0.000 0.749 64 L CB -0.711 41.330 42.059 -0.031 0.000 0.893 64 L HN 0.490 nan 8.230 nan 0.000 0.432 65 H N 0.267 119.347 119.070 0.016 0.000 2.256 65 H HA -0.161 4.395 4.556 0.000 0.000 0.299 65 H C 2.041 177.378 175.328 0.015 0.000 1.071 65 H CA 2.018 58.079 56.048 0.022 0.000 1.280 65 H CB -0.229 29.554 29.762 0.034 0.000 1.370 65 H HN 0.306 nan 8.280 nan 0.000 0.490 66 G N 1.413 110.310 108.800 0.161 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 1.890 176.786 174.900 -0.006 0.000 1.136 66 G CA 0.961 46.110 45.100 0.081 0.000 0.759 66 G HN 0.400 nan 8.290 nan 0.000 0.562 67 L N 1.523 122.743 121.223 -0.006 0.000 1.961 67 L HA -0.079 4.261 4.340 0.000 0.000 0.210 67 L C 3.298 180.139 176.870 -0.047 0.000 1.072 67 L CA 3.067 57.894 54.840 -0.021 0.000 0.749 67 L CB -1.269 40.780 42.059 -0.016 0.000 0.889 67 L HN 0.380 nan 8.230 nan 0.000 0.432 68 T N -2.558 111.952 114.554 -0.073 0.000 2.759 68 T HA -0.290 4.060 4.350 0.000 0.000 0.269 68 T C 2.060 176.690 174.700 -0.116 0.000 1.042 68 T CA 1.412 63.458 62.100 -0.090 0.000 1.140 68 T CB -0.606 68.200 68.868 -0.103 0.000 0.864 68 T HN 0.401 nan 8.240 nan 0.000 0.455 69 R N 1.036 121.425 120.500 -0.185 0.000 2.115 69 R HA -0.165 4.175 4.340 0.000 0.000 0.239 69 R C 2.452 178.710 176.300 -0.070 0.000 1.133 69 R CA 2.492 58.490 56.100 -0.170 0.000 0.935 69 R CB -0.932 29.270 30.300 -0.163 0.000 0.853 69 R HN 0.492 nan 8.270 nan 0.000 0.433 70 T N 1.185 115.714 114.554 -0.042 0.000 2.851 70 T HA -0.071 4.279 4.350 0.000 0.000 0.262 70 T C 1.585 176.280 174.700 -0.009 0.000 1.043 70 T CA 0.861 62.953 62.100 -0.014 0.000 1.140 70 T CB -0.215 68.649 68.868 -0.006 0.000 0.872 70 T HN 0.149 nan 8.240 nan 0.000 0.446 71 L N 1.395 122.606 121.223 -0.020 0.000 2.129 71 L HA -0.060 4.280 4.340 0.000 0.000 0.212 71 L C 1.839 178.707 176.870 -0.003 0.000 1.087 71 L CA 1.496 56.328 54.840 -0.013 0.000 0.757 71 L CB -0.677 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 -0.547 120.014 120.570 -0.015 0.000 2.333 72 I HA -0.082 4.088 4.170 0.000 0.000 0.246 72 I C 2.576 178.698 176.117 0.008 0.000 1.106 72 I CA 1.208 62.503 61.300 -0.009 0.000 1.411 72 I CB -1.887 36.097 38.000 -0.027 0.000 1.082 72 I HN 0.302 nan 8.210 nan 0.000 0.420 73 A N 1.288 124.115 122.820 0.011 0.000 2.019 73 A HA -0.180 4.140 4.320 0.000 0.000 0.219 73 A C 2.003 179.624 177.584 0.062 0.000 1.164 73 A CA 1.466 53.520 52.037 0.028 0.000 0.644 73 A CB -0.590 18.425 19.000 0.025 0.000 0.805 73 A HN 0.417 nan 8.150 nan 0.000 0.449 74 N N 0.771 119.516 118.700 0.076 0.000 2.135 74 N HA -0.056 4.684 4.740 0.000 0.000 0.186 74 N C 1.897 177.507 175.510 0.166 0.000 1.027 74 N CA 1.557 54.699 53.050 0.152 0.000 0.849 74 N CB -0.725 37.817 38.487 0.092 0.000 1.002 74 N HN 0.425 nan 8.380 nan 0.000 0.425 75 A N 0.998 123.871 122.820 0.089 0.000 1.940 75 A HA -0.110 4.210 4.320 0.000 0.000 0.219 75 A C 2.445 180.050 177.584 0.036 0.000 1.176 75 A CA 1.463 53.538 52.037 0.063 0.000 0.631 75 A CB -0.790 18.229 19.000 0.033 0.000 0.814 75 A HN 0.106 nan 8.150 nan 0.000 0.446 76 V N 0.315 120.245 119.914 0.027 0.000 2.229 76 V HA -0.227 3.893 4.120 0.000 0.000 0.243 76 V C 2.481 178.558 176.094 -0.029 0.000 1.042 76 V CA 2.053 64.353 62.300 0.000 0.000 1.000 76 V CB -0.684 31.141 31.823 0.004 0.000 0.637 76 V HN 0.398 nan 8.190 nan 0.000 0.446 77 K N 0.707 121.097 120.400 -0.015 0.000 2.160 77 K HA -0.171 4.149 4.320 0.000 0.000 0.206 77 K C 2.183 178.589 176.600 -0.323 0.000 1.047 77 K CA 1.595 57.822 56.287 -0.100 0.000 0.930 77 K CB -1.159 31.347 32.500 0.010 0.000 0.720 77 K HN 0.586 nan 8.250 nan 0.000 0.450 78 G N 0.989 109.644 108.800 -0.243 0.000 2.446 78 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 78 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 78 G C 1.370 176.131 174.900 -0.231 0.000 1.168 78 G CA 1.235 46.136 45.100 -0.331 0.000 0.771 78 G HN 0.301 nan 8.290 nan 0.000 0.551 79 V N -1.966 117.875 119.914 -0.123 0.000 3.596 79 V HA 0.352 4.472 4.120 0.000 0.000 0.289 79 V C 1.766 177.804 176.094 -0.095 0.000 1.336 79 V CA 0.970 63.216 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 0.170 nan 8.190 nan 0.000 0.428 80 S N 1.303 116.926 115.700 -0.128 0.000 2.460 80 S HA 0.160 4.630 4.470 0.000 0.000 0.185 80 S C 1.535 176.067 174.600 -0.114 0.000 0.908 80 S CA 0.888 59.026 58.200 -0.103 0.000 0.894 80 S CB -0.033 63.113 63.200 -0.091 0.000 0.855 80 S HN 0.680 nan 8.310 nan 0.000 0.574 81 E N 0.317 120.427 120.200 -0.151 0.000 2.460 81 E HA 0.382 4.732 4.350 0.000 0.000 0.200 81 E C 0.684 177.180 176.600 -0.173 0.000 1.011 81 E CA 0.186 56.509 56.400 -0.128 0.000 0.912 81 E CB 0.594 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 0.684 109.299 108.800 -0.308 0.000 2.757 82 G HA2 -0.260 3.700 3.960 0.000 0.000 0.638 82 G HA3 -0.260 3.700 3.960 0.000 0.000 0.638 82 G C -1.067 173.568 174.900 -0.442 0.000 1.344 82 G CA -0.784 44.105 45.100 -0.351 0.000 0.855 82 G HN 0.184 nan 8.290 nan 0.000 0.537 83 Y N 0.350 120.649 120.300 -0.001 0.000 2.409 83 Y HA 0.656 5.206 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 57.982 58.100 0.005 0.000 1.064 83 Y CB 2.724 41.188 38.460 0.006 0.000 1.207 83 Y HN 1.137 nan 8.280 nan 0.000 0.452 84 S N 2.965 118.776 115.700 0.186 0.000 2.649 84 S HA 0.579 5.049 4.470 0.000 0.000 0.274 84 S C -1.577 173.080 174.600 0.095 0.000 1.176 84 S CA -1.139 57.127 58.200 0.110 0.000 0.988 84 S CB 1.555 64.799 63.200 0.072 0.000 1.071 84 S HN 0.409 nan 8.310 nan 0.000 0.478 85 K N 2.126 122.570 120.400 0.074 0.000 2.208 85 K HA 0.555 4.875 4.320 0.000 0.000 0.247 85 K C -0.153 176.468 176.600 0.036 0.000 0.953 85 K CA -0.560 55.761 56.287 0.057 0.000 0.837 85 K CB 1.776 34.298 32.500 0.037 0.000 1.131 85 K HN 0.910 nan 8.250 nan 0.000 0.431 86 E N 2.347 122.569 120.200 0.037 0.000 2.232 86 E HA 0.474 4.824 4.350 0.000 0.000 0.265 86 E C -0.884 175.717 176.600 0.002 0.000 1.001 86 E CA -0.739 55.679 56.400 0.031 0.000 0.870 86 E CB 1.218 30.948 29.700 0.049 0.000 1.175 86 E HN 0.398 nan 8.360 nan 0.000 0.407 87 L N 1.826 123.056 121.223 0.010 0.000 2.482 87 L HA 0.309 4.649 4.340 0.000 0.000 0.269 87 L C -0.606 176.297 176.870 0.055 0.000 0.967 87 L CA -0.815 54.030 54.840 0.008 0.000 0.851 87 L CB 1.564 43.599 42.059 -0.039 0.000 1.242 87 L HN 0.350 nan 8.230 nan 0.000 0.404 88 L N 3.874 125.160 121.223 0.105 0.000 2.399 88 L HA 0.586 4.926 4.340 0.000 0.000 0.265 88 L C -0.073 176.888 176.870 0.151 0.000 1.089 88 L CA -0.378 54.518 54.840 0.093 0.000 0.802 88 L CB 1.876 43.962 42.059 0.045 0.000 1.180 88 L HN 0.500 nan 8.230 nan 0.000 0.454 89 I N 1.999 122.632 120.570 0.106 0.000 2.534 89 I HA 0.311 4.481 4.170 0.000 0.000 0.288 89 I C -0.391 175.777 176.117 0.084 0.000 1.077 89 I CA -0.825 60.568 61.300 0.156 0.000 1.051 89 I CB 2.239 40.328 38.000 0.149 0.000 1.234 89 I HN 0.372 nan 8.210 nan 0.000 0.425 90 K N 3.675 124.129 120.400 0.089 0.000 2.267 90 K HA 0.885 5.205 4.320 0.000 0.000 0.246 90 K C -0.138 176.382 176.600 -0.134 0.000 0.954 90 K CA -0.574 55.696 56.287 -0.029 0.000 0.824 90 K CB 2.228 34.675 32.500 -0.088 0.000 1.167 90 K HN 0.907 nan 8.250 nan 0.000 0.431 91 G N 0.990 109.710 108.800 -0.133 0.000 2.539 91 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 91 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 91 G C 0.301 175.229 174.900 0.047 0.000 1.258 91 G CA -0.688 44.287 45.100 -0.208 0.000 0.846 91 G HN 0.303 nan 8.290 nan 0.000 0.647 92 I N 1.734 122.359 120.570 0.093 0.000 2.070 92 I HA 0.105 4.275 4.170 0.000 0.000 0.224 92 I C 3.133 179.353 176.117 0.171 0.000 1.049 92 I CA 2.419 63.786 61.300 0.112 0.000 1.334 92 I CB -0.902 37.148 38.000 0.082 0.000 1.095 92 I HN 0.916 nan 8.210 nan 0.000 0.391 93 G N -0.610 108.305 108.800 0.192 0.000 2.499 93 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 93 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 93 G C 0.368 175.341 174.900 0.121 0.000 1.109 93 G CA 0.284 45.452 45.100 0.114 0.000 0.749 93 G HN 0.284 nan 8.290 nan 0.000 0.568 94 Y N 1.839 122.154 120.300 0.025 0.000 2.828 94 Y HA 0.219 4.769 4.550 0.000 0.000 0.359 94 Y C 1.285 177.205 175.900 0.035 0.000 1.258 94 Y CA 0.224 58.348 58.100 0.040 0.000 1.652 94 Y CB -0.277 38.218 38.460 0.058 0.000 1.232 94 Y HN 0.422 nan 8.280 nan 0.000 0.513 95 R N 1.257 121.818 120.500 0.101 0.000 3.015 95 R HA 0.995 5.335 4.340 0.000 0.000 0.258 95 R C -1.766 174.551 176.300 0.028 0.000 1.172 95 R CA -1.330 54.810 56.100 0.066 0.000 1.003 95 R CB 1.297 31.624 30.300 0.044 0.000 1.326 95 R HN 0.346 nan 8.270 nan 0.000 0.449 96 A N 0.633 123.460 122.820 0.011 0.000 2.513 96 A HA 0.592 4.912 4.320 0.000 0.000 0.296 96 A C -1.378 176.196 177.584 -0.017 0.000 1.052 96 A CA -0.825 51.203 52.037 -0.014 0.000 0.714 96 A CB 1.796 20.782 19.000 -0.022 0.000 1.279 96 A HN 0.594 nan 8.150 nan 0.000 0.397 97 R N 1.728 122.210 120.500 -0.029 0.000 2.337 97 R HA 0.370 4.710 4.340 0.000 0.000 0.319 97 R C -0.957 175.327 176.300 -0.026 0.000 0.954 97 R CA -0.867 55.219 56.100 -0.022 0.000 0.840 97 R CB 1.583 31.871 30.300 -0.020 0.000 1.164 97 R HN 0.682 nan 8.270 nan 0.000 0.472 98 L N 4.457 125.672 121.223 -0.013 0.000 2.513 98 L HA 0.083 4.423 4.340 0.000 0.000 0.272 98 L C -0.629 176.247 176.870 0.009 0.000 1.187 98 L CA 0.554 55.394 54.840 0.000 0.000 0.895 98 L CB 0.994 43.069 42.059 0.026 0.000 1.147 98 L HN 0.325 nan 8.230 nan 0.000 0.483 99 V N 7.740 127.663 119.914 0.015 0.000 2.250 99 V HA 0.570 4.690 4.120 0.000 0.000 0.268 99 V C 1.047 177.164 176.094 0.039 0.000 1.043 99 V CA 0.259 62.569 62.300 0.018 0.000 0.814 99 V CB -0.286 31.540 31.823 0.005 0.000 1.072 99 V HN 1.187 nan 8.190 nan 0.000 0.451 100 G N 6.131 114.955 108.800 0.040 0.000 2.677 100 G HA2 -0.397 3.563 3.960 0.000 0.000 0.321 100 G HA3 -0.397 3.563 3.960 0.000 0.000 0.321 100 G C 0.937 175.881 174.900 0.073 0.000 1.181 100 G CA 1.315 46.442 45.100 0.045 0.000 0.965 100 G HN 0.631 nan 8.290 nan 0.000 0.548 101 R N 1.102 121.650 120.500 0.080 0.000 2.040 101 R HA 0.650 4.990 4.340 0.000 0.000 0.219 101 R C 2.076 178.529 176.300 0.254 0.000 1.216 101 R CA 1.164 57.336 56.100 0.119 0.000 0.952 101 R CB -1.194 29.148 30.300 0.070 0.000 0.833 101 R HN 1.246 nan 8.270 nan 0.000 0.456 102 A N 2.393 125.334 122.820 0.202 0.000 2.492 102 A HA 0.374 4.694 4.320 0.000 0.000 0.236 102 A C 0.126 177.753 177.584 0.071 0.000 1.078 102 A CA -0.110 52.043 52.037 0.194 0.000 0.773 102 A CB -0.308 18.752 19.000 0.100 0.000 1.023 102 A HN 0.463 nan 8.150 nan 0.000 0.504 103 L N -0.698 120.471 121.223 -0.090 0.000 2.356 103 L HA 0.719 5.059 4.340 0.000 0.000 0.277 103 L C -0.184 176.606 176.870 -0.133 0.000 0.996 103 L CA -0.737 54.019 54.840 -0.141 0.000 0.822 103 L CB 1.764 43.661 42.059 -0.270 0.000 1.256 103 L HN 0.707 nan 8.230 nan 0.000 0.413 104 E N 6.513 126.661 120.200 -0.086 0.000 2.134 104 E HA 0.432 4.782 4.350 0.000 0.000 0.278 104 E C -1.708 174.844 176.600 -0.079 0.000 0.959 104 E CA -0.649 55.700 56.400 -0.084 0.000 0.783 104 E CB 1.634 31.291 29.700 -0.071 0.000 1.095 104 E HN 0.742 nan 8.360 nan 0.000 0.399 105 L N 2.337 123.512 121.223 -0.080 0.000 2.439 105 L HA 0.421 4.761 4.340 0.000 0.000 0.270 105 L C -0.170 176.672 176.870 -0.047 0.000 0.972 105 L CA -0.919 53.886 54.840 -0.058 0.000 0.836 105 L CB 0.311 42.338 42.059 -0.053 0.000 1.255 105 L HN 0.410 nan 8.230 nan 0.000 0.404 106 T N -0.193 114.332 114.554 -0.047 0.000 2.749 106 T HA 0.484 4.834 4.350 0.000 0.000 0.295 106 T C 0.728 175.364 174.700 -0.108 0.000 0.936 106 T CA -0.372 61.698 62.100 -0.050 0.000 1.060 106 T CB 1.188 70.022 68.868 -0.057 0.000 0.904 106 T HN 0.761 nan 8.240 nan 0.000 0.500 107 V N -0.465 119.372 119.914 -0.129 0.000 2.841 107 V HA 0.757 4.877 4.120 0.000 0.000 0.363 107 V C 0.929 176.488 176.094 -0.891 0.000 1.330 107 V CA -0.267 61.735 62.300 -0.496 0.000 1.207 107 V CB -0.347 31.397 31.823 -0.132 0.000 1.318 107 V HN 1.422 nan 8.190 nan 0.000 0.603 108 G N 0.387 108.807 108.800 -0.634 0.000 2.145 108 G HA2 -0.153 3.807 3.960 0.000 0.000 0.176 108 G HA3 -0.153 3.807 3.960 0.000 0.000 0.176 108 G C -0.618 173.844 174.900 -0.731 0.000 1.013 108 G CA 0.004 44.711 45.100 -0.656 0.000 0.689 108 G HN 0.579 nan 8.290 nan 0.000 0.506 109 F N 0.173 120.052 119.950 -0.118 0.000 2.565 109 F HA 0.537 5.064 4.527 0.000 0.000 0.313 109 F C 1.506 177.293 175.800 -0.021 0.000 1.091 109 F CA -0.297 57.678 58.000 -0.042 0.000 0.915 109 F CB 1.901 40.890 39.000 -0.019 0.000 1.208 109 F HN 0.112 nan 8.300 nan 0.000 0.453 110 S N -0.370 115.441 115.700 0.185 0.000 2.469 110 S HA -0.194 4.276 4.470 0.000 0.000 0.238 110 S C 0.298 174.986 174.600 0.146 0.000 0.998 110 S CA 1.075 59.348 58.200 0.120 0.000 0.957 110 S CB -0.754 62.508 63.200 0.102 0.000 0.764 110 S HN 0.713 nan 8.310 nan 0.000 0.514 111 H N 3.079 122.199 119.070 0.084 0.000 2.511 111 H HA 0.486 5.042 4.556 0.000 0.000 0.328 111 H C -2.818 172.523 175.328 0.022 0.000 1.044 111 H CA -2.030 54.038 56.048 0.033 0.000 1.212 111 H CB 1.211 30.977 29.762 0.005 0.000 1.428 111 H HN 0.015 nan 8.280 nan 0.000 0.483 112 P HA -0.050 nan 4.420 nan 0.000 0.263 112 P C -0.520 176.599 177.300 -0.301 0.000 1.195 112 P CA -0.062 62.856 63.100 -0.303 0.000 0.762 112 P CB 0.857 32.381 31.700 -0.295 0.000 0.799 113 V N 4.999 124.840 119.914 -0.123 0.000 2.427 113 V HA 0.045 4.165 4.120 0.000 0.000 0.268 113 V C 0.708 176.755 176.094 -0.079 0.000 1.046 113 V CA -0.264 61.990 62.300 -0.077 0.000 0.970 113 V CB 1.076 32.841 31.823 -0.096 0.000 1.001 113 V HN 0.268 nan 8.190 nan 0.000 0.476 114 V N 6.402 126.294 119.914 -0.038 0.000 2.350 114 V HA 0.309 4.429 4.120 0.000 0.000 0.276 114 V C 0.056 176.128 176.094 -0.036 0.000 1.028 114 V CA -0.471 61.808 62.300 -0.035 0.000 0.860 114 V CB 1.595 33.420 31.823 0.003 0.000 0.990 114 V HN 0.598 nan 8.190 nan 0.000 0.453 115 V N 5.129 125.002 119.914 -0.069 0.000 2.311 115 V HA 0.262 4.382 4.120 0.000 0.000 0.275 115 V C 0.490 176.598 176.094 0.023 0.000 1.022 115 V CA -0.548 61.707 62.300 -0.075 0.000 0.830 115 V CB 1.250 32.940 31.823 -0.222 0.000 1.012 115 V HN 0.994 nan 8.190 nan 0.000 0.452 116 E N 7.999 128.244 120.200 0.075 0.000 2.442 116 E HA 0.083 4.433 4.350 0.000 0.000 0.262 116 E C -2.269 174.499 176.600 0.279 0.000 1.004 116 E CA -1.156 55.322 56.400 0.131 0.000 0.928 116 E CB 1.035 30.782 29.700 0.078 0.000 0.937 116 E HN 0.427 nan 8.360 nan 0.000 0.446 117 P HA 0.278 nan 4.420 nan 0.000 0.270 117 P C -2.519 174.773 177.300 -0.013 0.000 1.551 117 P CA -1.628 61.557 63.100 0.142 0.000 1.049 117 P CB 0.803 32.538 31.700 0.057 0.000 1.397 118 P HA 0.068 nan 4.420 nan 0.000 0.270 118 P C 0.034 177.291 177.300 -0.071 0.000 1.227 118 P CA 0.046 63.130 63.100 -0.027 0.000 0.788 118 P CB 1.115 32.809 31.700 -0.010 0.000 0.926 119 E N -0.232 119.941 120.200 -0.045 0.000 2.316 119 E HA 0.317 4.667 4.350 0.000 0.000 0.275 119 E C 0.905 177.473 176.600 -0.052 0.000 1.029 119 E CA 0.358 56.729 56.400 -0.048 0.000 0.871 119 E CB -0.322 29.361 29.700 -0.029 0.000 1.022 119 E HN 0.768 nan 8.360 nan 0.000 0.418 120 G N 3.736 112.498 108.800 -0.062 0.000 2.157 120 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 120 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 120 G C -0.205 174.651 174.900 -0.073 0.000 0.982 120 G CA 0.196 45.266 45.100 -0.051 0.000 0.650 120 G HN 0.456 nan 8.290 nan 0.000 0.527 121 I N 0.858 121.348 120.570 -0.134 0.000 2.619 121 I HA 0.642 4.812 4.170 0.000 0.000 0.292 121 I C -0.017 175.874 176.117 -0.377 0.000 1.100 121 I CA -0.183 60.992 61.300 -0.209 0.000 1.043 121 I CB 2.608 40.483 38.000 -0.209 0.000 1.239 121 I HN 0.285 nan 8.210 nan 0.000 0.420 122 T N 2.041 116.373 114.554 -0.370 0.000 3.198 122 T HA 0.459 4.809 4.350 0.000 0.000 0.352 122 T C -0.411 174.123 174.700 -0.277 0.000 1.197 122 T CA -0.663 61.186 62.100 -0.419 0.000 1.427 122 T CB -0.568 68.189 68.868 -0.185 0.000 0.983 122 T HN 0.201 nan 8.240 nan 0.000 0.560 123 F N 0.160 120.111 119.950 0.001 0.000 2.602 123 F HA 0.634 5.161 4.527 0.000 0.000 0.367 123 F C 0.688 176.488 175.800 0.000 0.000 1.126 123 F CA -0.899 57.100 58.000 -0.001 0.000 1.321 123 F CB 0.346 39.341 39.000 -0.008 0.000 1.094 123 F HN 0.342 nan 8.300 nan 0.000 0.594 124 E N 1.088 121.421 120.200 0.222 0.000 2.244 124 E HA 0.589 4.939 4.350 0.000 0.000 0.266 124 E C -1.544 175.113 176.600 0.096 0.000 0.914 124 E CA -0.881 55.600 56.400 0.134 0.000 0.794 124 E CB 2.498 32.246 29.700 0.079 0.000 1.210 124 E HN 0.524 nan 8.360 nan 0.000 0.414 125 V N 5.983 125.937 119.914 0.067 0.000 2.320 125 V HA 0.196 4.316 4.120 0.000 0.000 0.268 125 V C -1.544 174.568 176.094 0.031 0.000 1.021 125 V CA -1.015 61.309 62.300 0.039 0.000 0.813 125 V CB 1.225 33.062 31.823 0.024 0.000 1.054 125 V HN 0.545 nan 8.190 nan 0.000 0.444 126 P HA 0.027 nan 4.420 nan 0.000 0.220 126 P C 0.260 177.571 177.300 0.019 0.000 1.152 126 P CA 0.931 64.046 63.100 0.024 0.000 0.812 126 P CB 1.039 32.753 31.700 0.024 0.000 0.792 127 E N -1.154 119.057 120.200 0.019 0.000 2.429 127 E HA 0.213 4.563 4.350 0.000 0.000 0.276 127 E C -2.188 174.422 176.600 0.017 0.000 0.953 127 E CA -2.167 54.243 56.400 0.017 0.000 0.787 127 E CB 1.814 31.524 29.700 0.016 0.000 1.307 127 E HN -0.158 nan 8.360 nan 0.000 0.458 128 P HA -0.199 nan 4.420 nan 0.000 0.223 128 P C 1.053 178.370 177.300 0.030 0.000 1.144 128 P CA 1.518 64.630 63.100 0.020 0.000 0.783 128 P CB 0.165 31.878 31.700 0.022 0.000 0.771 129 T N -3.594 110.978 114.554 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 -0.138 61.985 62.100 0.039 0.000 1.160 129 T CB -0.365 68.522 68.868 0.031 0.000 0.889 129 T HN -0.032 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 0.609 4.949 4.340 0.000 0.000 0.287 130 R C -1.377 174.938 176.300 0.025 0.000 1.077 130 R CA -0.288 55.829 56.100 0.028 0.000 1.034 130 R CB 1.286 31.601 30.300 0.025 0.000 0.993 130 R HN 0.184 nan 8.270 nan 0.000 0.459 131 V N 4.738 124.666 119.914 0.023 0.000 2.532 131 V HA 0.280 4.400 4.120 0.000 0.000 0.294 131 V C -0.310 175.805 176.094 0.035 0.000 1.036 131 V CA -0.972 61.341 62.300 0.022 0.000 0.876 131 V CB 1.535 33.352 31.823 -0.009 0.000 1.012 131 V HN 0.692 nan 8.190 nan 0.000 0.432 132 R N 2.684 123.218 120.500 0.057 0.000 2.546 132 R HA 0.668 5.008 4.340 0.000 0.000 0.266 132 R C -0.654 175.710 176.300 0.106 0.000 1.086 132 R CA -0.574 55.566 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 1.547 121.516 119.914 0.092 0.000 2.320 133 V HA 0.142 4.262 4.120 0.000 0.000 0.268 133 V C -0.246 175.891 176.094 0.072 0.000 1.021 133 V CA -0.552 61.816 62.300 0.114 0.000 0.813 133 V CB 1.088 32.967 31.823 0.092 0.000 1.054 133 V HN 0.650 nan 8.190 nan 0.000 0.444 134 S N 2.541 118.266 115.700 0.043 0.000 2.564 134 S HA 0.774 5.244 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 0.337 58.546 58.200 0.015 0.000 1.048 134 S CB 1.558 64.753 63.200 -0.007 0.000 0.900 134 S HN 1.042 nan 8.310 nan 0.000 0.505 135 G N 0.438 109.254 108.800 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 -0.863 174.073 174.900 0.060 0.000 1.266 135 G CA -0.623 44.497 45.100 0.032 0.000 0.825 135 G HN 0.684 nan 8.290 nan 0.000 0.483 136 I N -2.401 118.228 120.570 0.098 0.000 4.263 136 I HA 0.456 4.626 4.170 0.000 0.000 0.335 136 I C -0.681 175.572 176.117 0.226 0.000 1.389 136 I CA -0.809 60.544 61.300 0.089 0.000 1.156 136 I CB 1.435 39.445 38.000 0.017 0.000 1.510 136 I HN 0.321 nan 8.210 nan 0.000 0.566 137 D N 1.340 121.931 120.400 0.318 0.000 2.977 137 D HA 0.248 4.888 4.640 0.000 0.000 0.220 137 D C 0.174 176.478 176.300 0.008 0.000 1.267 137 D CA -0.263 53.869 54.000 0.220 0.000 0.884 137 D CB 2.179 43.032 40.800 0.090 0.000 1.667 137 D HN -0.003 nan 8.370 nan 0.000 0.536 138 K N 1.594 121.826 120.400 -0.280 0.000 2.026 138 K HA -0.217 4.103 4.320 0.000 0.000 0.208 138 K C 1.690 178.179 176.600 -0.184 0.000 1.048 138 K CA 1.337 57.347 56.287 -0.461 0.000 0.929 138 K CB 0.067 32.255 32.500 -0.521 0.000 0.713 138 K HN 0.289 nan 8.250 nan 0.000 0.439 139 Q N 1.827 121.565 119.800 -0.103 0.000 2.112 139 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 139 Q C 1.488 177.469 176.000 -0.031 0.000 0.987 139 Q CA 1.901 57.673 55.803 -0.051 0.000 0.858 139 Q CB 0.036 28.756 28.738 -0.029 0.000 0.905 139 Q HN 0.203 nan 8.270 nan 0.000 0.420 140 K N -0.901 119.487 120.400 -0.022 0.000 1.967 140 K HA -0.067 4.253 4.320 0.000 0.000 0.212 140 K C 2.077 178.676 176.600 -0.001 0.000 1.044 140 K CA 1.551 57.836 56.287 -0.003 0.000 0.942 140 K CB -0.485 32.021 32.500 0.009 0.000 0.726 140 K HN 0.057 nan 8.250 nan 0.000 0.440 141 V N 1.460 121.371 119.914 -0.004 0.000 2.380 141 V HA -0.251 3.869 4.120 0.000 0.000 0.251 141 V C 2.377 178.470 176.094 -0.002 0.000 1.063 141 V CA 2.201 64.505 62.300 0.006 0.000 1.055 141 V CB -1.262 30.568 31.823 0.012 0.000 0.657 141 V HN 0.591 nan 8.190 nan 0.000 0.455 142 G N -1.079 107.707 108.800 -0.023 0.000 2.446 142 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 142 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 142 G C 1.515 176.434 174.900 0.031 0.000 1.168 142 G CA 0.672 45.775 45.100 0.006 0.000 0.771 142 G HN 0.472 nan 8.290 nan 0.000 0.551 143 Q N 0.088 119.899 119.800 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 0.028 0.000 0.971 143 Q CA 0.996 56.814 55.803 0.025 0.000 0.833 143 Q CB -0.755 27.993 28.738 0.017 0.000 0.896 143 Q HN 0.393 nan 8.270 nan 0.000 0.434 144 V N 1.605 121.538 119.914 0.032 0.000 2.287 144 V HA -0.298 3.822 4.120 0.000 0.000 0.248 144 V C 2.463 178.563 176.094 0.010 0.000 1.053 144 V CA 1.932 64.264 62.300 0.054 0.000 1.027 144 V CB -1.233 30.646 31.823 0.093 0.000 0.646 144 V HN 0.329 nan 8.190 nan 0.000 0.447 145 A N 0.042 122.843 122.820 -0.032 0.000 1.883 145 A HA -0.159 4.161 4.320 0.000 0.000 0.217 145 A C 2.436 179.898 177.584 -0.203 0.000 1.186 145 A CA 2.387 54.316 52.037 -0.180 0.000 0.624 145 A CB -0.886 17.991 19.000 -0.206 0.000 0.822 145 A HN 0.599 nan 8.150 nan 0.000 0.444 146 A N 0.151 122.969 122.820 -0.005 0.000 1.898 146 A HA -0.206 4.114 4.320 0.000 0.000 0.216 146 A C 1.847 179.449 177.584 0.028 0.000 1.181 146 A CA 1.630 53.723 52.037 0.093 0.000 0.620 146 A CB -0.960 18.115 19.000 0.125 0.000 0.819 146 A HN 0.729 nan 8.150 nan 0.000 0.442 147 N N -0.059 118.647 118.700 0.009 0.000 2.192 147 N HA -0.169 4.572 4.740 0.000 0.000 0.188 147 N C 1.452 176.948 175.510 -0.023 0.000 1.013 147 N CA 1.376 54.426 53.050 0.000 0.000 0.863 147 N CB -0.232 38.262 38.487 0.012 0.000 0.990 147 N HN 0.395 nan 8.380 nan 0.000 0.430 148 I N 0.998 121.538 120.570 -0.049 0.000 2.193 148 I HA -0.169 4.001 4.170 0.000 0.000 0.240 148 I C 2.415 178.508 176.117 -0.039 0.000 1.084 148 I CA 1.128 62.386 61.300 -0.069 0.000 1.365 148 I CB -1.190 36.746 38.000 -0.108 0.000 1.064 148 I HN 0.150 nan 8.210 nan 0.000 0.410 149 R N 1.484 121.963 120.500 -0.034 0.000 2.152 149 R HA -0.113 4.227 4.340 0.000 0.000 0.232 149 R C 2.228 178.546 176.300 0.029 0.000 1.117 149 R CA 1.435 57.549 56.100 0.024 0.000 0.981 149 R CB -0.118 30.263 30.300 0.136 0.000 0.870 149 R HN 0.312 nan 8.270 nan 0.000 0.451 150 A N 1.338 124.171 122.820 0.021 0.000 1.972 150 A HA -0.108 4.212 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 1.085 53.131 52.037 0.013 0.000 0.635 150 A CB -0.342 18.662 19.000 0.006 0.000 0.810 150 A HN 0.292 nan 8.150 nan 0.000 0.446 151 I N -1.213 119.350 120.570 -0.011 0.000 2.127 151 I HA -0.122 4.048 4.170 0.000 0.000 0.241 151 I C 1.390 177.530 176.117 0.038 0.000 1.075 151 I CA 1.455 62.732 61.300 -0.038 0.000 1.334 151 I CB -0.916 37.053 38.000 -0.052 0.000 1.040 151 I HN 0.343 nan 8.210 nan 0.000 0.405 152 R N 1.164 121.730 120.500 0.110 0.000 2.855 152 R HA 0.263 4.603 4.340 0.000 0.000 0.261 152 R C -0.553 175.818 176.300 0.119 0.000 1.826 152 R CA -0.304 55.925 56.100 0.215 0.000 1.435 152 R CB 0.440 30.954 30.300 0.358 0.000 1.383 152 R HN 0.021 nan 8.270 nan 0.000 0.583 153 K N 2.955 123.391 120.400 0.060 0.000 2.494 153 K HA 0.075 4.395 4.320 0.000 0.000 0.273 153 K C -2.123 174.430 176.600 -0.077 0.000 0.970 153 K CA -1.090 55.181 56.287 -0.027 0.000 0.963 153 K CB 0.252 32.734 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 -0.633 176.574 177.300 -0.156 0.000 1.193 154 P CA 0.108 63.024 63.100 -0.306 0.000 0.765 154 P CB 0.697 32.029 31.700 -0.614 0.000 0.823 155 S N 2.901 118.535 115.700 -0.110 0.000 2.443 155 S HA 0.230 4.700 4.470 0.000 0.000 0.284 155 S C 1.427 175.894 174.600 -0.223 0.000 1.206 155 S CA -0.172 57.927 58.200 -0.169 0.000 1.074 155 S CB -0.577 62.472 63.200 -0.253 0.000 0.963 155 S HN 0.464 nan 8.310 nan 0.000 0.501 156 A N 5.107 127.754 122.820 -0.287 0.000 2.248 156 A HA 0.069 4.389 4.320 0.000 0.000 0.210 156 A C 0.916 178.231 177.584 -0.448 0.000 1.174 156 A CA 0.918 52.736 52.037 -0.364 0.000 0.750 156 A CB -0.438 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 -1.083 119.077 120.300 -0.233 0.000 2.535 157 Y HA 0.159 4.709 4.550 0.000 0.000 0.266 157 Y C 1.674 177.509 175.900 -0.107 0.000 1.088 157 Y CA 0.450 58.440 58.100 -0.184 0.000 1.285 157 Y CB 0.177 38.531 38.460 -0.177 0.000 1.166 157 Y HN 0.626 nan 8.280 nan 0.000 0.525 158 H N -2.310 116.842 119.070 0.136 0.000 4.325 158 H HA 0.440 4.996 4.556 0.000 0.000 0.440 158 H C -0.834 174.530 175.328 0.060 0.000 1.251 158 H CA -0.814 55.279 56.048 0.075 0.000 0.795 158 H CB 0.603 30.395 29.762 0.049 0.000 1.013 158 H HN -0.170 nan 8.280 nan 0.000 0.798 159 E N 0.895 121.230 120.200 0.224 0.000 2.141 159 E HA 0.461 4.811 4.350 0.000 0.000 0.259 159 E C -0.946 175.688 176.600 0.057 0.000 0.883 159 E CA -0.315 56.161 56.400 0.126 0.000 0.744 159 E CB 2.028 31.744 29.700 0.027 0.000 1.150 159 E HN 0.253 nan 8.360 nan 0.000 0.420 160 K N 0.740 121.177 120.400 0.061 0.000 2.571 160 K HA 0.675 4.995 4.320 0.000 0.000 0.289 160 K C -0.335 176.282 176.600 0.027 0.000 1.028 160 K CA -0.518 55.648 56.287 -0.203 0.000 0.895 160 K CB 2.187 34.410 32.500 -0.462 0.000 1.534 160 K HN 0.594 nan 8.250 nan 0.000 0.421 161 G N 0.679 109.508 108.800 0.048 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 -0.812 174.245 174.900 0.262 0.000 1.359 161 G CA -0.368 44.879 45.100 0.245 0.000 0.861 161 G HN 0.597 nan 8.290 nan 0.000 0.541 162 I N -1.443 119.221 120.570 0.155 0.000 2.336 162 I HA 0.733 4.903 4.170 0.000 0.000 0.292 162 I C -0.724 175.459 176.117 0.111 0.000 0.991 162 I CA -1.130 60.282 61.300 0.186 0.000 1.227 162 I CB 0.802 38.867 38.000 0.108 0.000 1.366 162 I HN 0.446 nan 8.210 nan 0.000 0.466 163 Y N 4.550 124.902 120.300 0.088 0.000 2.496 163 Y HA 0.427 4.977 4.550 0.000 0.000 0.331 163 Y C 0.689 176.685 175.900 0.161 0.000 1.140 163 Y CA -0.541 57.645 58.100 0.143 0.000 1.166 163 Y CB 0.797 39.318 38.460 0.102 0.000 1.249 163 Y HN 0.409 nan 8.280 nan 0.000 0.479 164 Y N 0.863 121.261 120.300 0.163 0.000 2.159 164 Y HA 0.119 4.669 4.550 0.000 0.000 0.263 164 Y C 1.674 177.639 175.900 0.108 0.000 1.082 164 Y CA 1.867 60.030 58.100 0.105 0.000 1.072 164 Y CB -0.486 38.015 38.460 0.069 0.000 1.003 164 Y HN 0.609 nan 8.280 nan 0.000 0.474 165 A N -1.430 121.574 122.820 0.307 0.000 2.374 165 A HA 0.406 4.726 4.320 0.000 0.000 0.212 165 A C 0.619 178.282 177.584 0.131 0.000 1.747 165 A CA 0.287 52.425 52.037 0.169 0.000 1.235 165 A CB -0.950 18.127 19.000 0.129 0.000 0.997 165 A HN 0.409 nan 8.150 nan 0.000 0.456 166 G N -0.083 108.812 108.800 0.159 0.000 2.502 166 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 166 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 166 G C -0.132 174.830 174.900 0.102 0.000 1.190 166 G CA -0.512 44.643 45.100 0.092 0.000 0.933 166 G HN 0.432 nan 8.290 nan 0.000 0.503 167 E N 0.751 120.986 120.200 0.059 0.000 2.537 167 E HA 0.018 4.368 4.350 0.000 0.000 0.269 167 E C -1.834 174.827 176.600 0.102 0.000 1.038 167 E CA -0.360 56.071 56.400 0.052 0.000 0.977 167 E CB 0.079 29.796 29.700 0.028 0.000 0.973 167 E HN 0.298 nan 8.360 nan 0.000 0.456 168 P HA -0.033 nan 4.420 nan 0.000 0.279 168 P C 0.426 177.797 177.300 0.119 0.000 1.239 168 P CA -0.116 63.059 63.100 0.126 0.000 0.789 168 P CB 1.370 33.086 31.700 0.026 0.000 0.933 169 V N 3.361 123.372 119.914 0.163 0.000 2.913 169 V HA -0.136 3.984 4.120 0.000 0.000 0.260 169 V C 1.004 177.107 176.094 0.015 0.000 1.098 169 V CA 1.057 63.386 62.300 0.048 0.000 1.121 169 V CB -1.123 30.696 31.823 -0.006 0.000 0.714 169 V HN 0.773 nan 8.190 nan 0.000 0.487 170 R N 0.000 120.525 120.500 0.041 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.118 56.100 0.029 0.000 0.921 170 R CB 0.000 30.311 30.300 0.019 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535