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 1vq9_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.860 175.800 0.100 0.000 0.967 10 F CA 0.000 58.069 58.000 0.116 0.000 1.383 10 F CB 0.000 39.082 39.000 0.136 0.000 1.145 11 H N 1.777 120.123 119.070 -1.205 0.000 2.457 11 H HA 0.057 4.613 4.556 -0.000 0.000 0.294 11 H C 1.631 176.764 175.328 -0.325 0.000 1.064 11 H CA 1.715 57.346 56.048 -0.696 0.000 1.330 11 H CB -0.583 28.613 29.762 -0.943 0.000 1.395 11 H HN 0.742 nan 8.280 nan 0.000 0.541 12 E N 0.601 120.229 120.200 -0.954 0.000 2.028 12 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 12 E C 1.423 177.868 176.600 -0.258 0.000 0.988 12 E CA 0.787 56.839 56.400 -0.579 0.000 0.799 12 E CB 0.147 29.523 29.700 -0.540 0.000 0.755 12 E HN 0.206 nan 8.360 nan 0.000 0.447 13 M N 0.515 120.012 119.600 -0.172 0.000 2.691 13 M HA 0.066 4.546 4.480 -0.000 0.000 0.227 13 M C 1.083 177.372 176.300 -0.018 0.000 1.120 13 M CA 0.735 56.008 55.300 -0.045 0.000 1.034 13 M CB -0.050 32.565 32.600 0.025 0.000 1.675 13 M HN 0.098 nan 8.290 nan 0.000 0.514 14 R N 0.316 120.766 120.500 -0.083 0.000 2.507 14 R HA 0.127 4.467 4.340 -0.000 0.000 0.230 14 R C 0.136 176.356 176.300 -0.133 0.000 0.897 14 R CA 0.094 56.132 56.100 -0.104 0.000 1.006 14 R CB 0.637 30.931 30.300 -0.009 0.000 1.341 14 R HN 0.542 nan 8.270 nan 0.000 0.604 15 E N 3.431 123.558 120.200 -0.123 0.000 2.351 15 E HA 0.169 4.519 4.350 -0.000 0.000 0.266 15 E C -2.336 174.129 176.600 -0.225 0.000 1.031 15 E CA -1.930 54.400 56.400 -0.116 0.000 0.911 15 E CB 0.237 29.905 29.700 -0.053 0.000 0.986 15 E HN -0.124 nan 8.360 nan 0.000 0.446 16 P HA -0.112 nan 4.420 nan 0.000 0.274 16 P C -0.529 176.297 177.300 -0.791 0.000 1.248 16 P CA 0.338 63.048 63.100 -0.651 0.000 0.827 16 P CB 0.359 31.510 31.700 -0.915 0.000 0.972 17 R N -1.337 118.752 120.500 -0.686 0.000 2.752 17 R HA 0.528 4.868 4.340 -0.000 0.000 0.277 17 R C -1.628 174.576 176.300 -0.160 0.000 1.024 17 R CA -0.877 55.019 56.100 -0.340 0.000 0.866 17 R CB 0.358 30.568 30.300 -0.150 0.000 1.278 17 R HN 0.175 nan 8.270 nan 0.000 0.473 18 I N 1.801 122.380 120.570 0.015 0.000 2.312 18 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 18 I C 1.144 177.248 176.117 -0.021 0.000 1.008 18 I CA -0.222 61.102 61.300 0.039 0.000 1.226 18 I CB 1.734 39.807 38.000 0.122 0.000 1.371 18 I HN 0.869 nan 8.210 nan 0.000 0.468 19 E N 7.441 127.595 120.200 -0.077 0.000 2.086 19 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 19 E C 0.047 176.613 176.600 -0.057 0.000 0.975 19 E CA 0.799 57.145 56.400 -0.089 0.000 0.813 19 E CB 0.516 30.104 29.700 -0.187 0.000 0.768 19 E HN 0.667 nan 8.360 nan 0.000 0.457 20 K N -1.248 119.111 120.400 -0.069 0.000 2.587 20 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 20 K C -1.588 174.957 176.600 -0.091 0.000 0.956 20 K CA -0.892 55.353 56.287 -0.069 0.000 0.857 20 K CB 2.089 34.545 32.500 -0.073 0.000 1.431 20 K HN -0.124 nan 8.250 nan 0.000 0.420 21 V N 2.062 121.913 119.914 -0.106 0.000 2.349 21 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 21 V C -0.859 175.105 176.094 -0.218 0.000 1.014 21 V CA -0.789 61.423 62.300 -0.147 0.000 0.826 21 V CB 1.512 33.276 31.823 -0.100 0.000 1.009 21 V HN 0.585 nan 8.190 nan 0.000 0.431 22 V N 6.271 126.055 119.914 -0.217 0.000 2.304 22 V HA 0.334 4.453 4.120 -0.000 0.000 0.269 22 V C 0.105 176.065 176.094 -0.223 0.000 1.036 22 V CA -0.584 61.593 62.300 -0.206 0.000 0.840 22 V CB 1.570 33.293 31.823 -0.166 0.000 1.036 22 V HN 0.701 nan 8.190 nan 0.000 0.466 23 V N 3.249 123.008 119.914 -0.259 0.000 2.407 23 V HA 0.728 4.848 4.120 -0.000 0.000 0.278 23 V C -0.319 175.731 176.094 -0.072 0.000 1.037 23 V CA -0.142 62.026 62.300 -0.220 0.000 0.900 23 V CB 1.230 32.828 31.823 -0.375 0.000 0.983 23 V HN 0.981 nan 8.190 nan 0.000 0.459 24 H N 5.467 124.444 119.070 -0.155 0.000 2.996 24 H HA 0.567 5.123 4.556 -0.000 0.000 0.368 24 H C -1.918 173.354 175.328 -0.093 0.000 1.185 24 H CA -1.498 54.480 56.048 -0.117 0.000 1.160 24 H CB 2.266 31.961 29.762 -0.110 0.000 1.820 24 H HN 0.721 nan 8.280 nan 0.000 0.547 25 M N 3.281 122.437 119.600 -0.740 0.000 2.065 25 M HA 0.268 4.748 4.480 -0.000 0.000 0.332 25 M C 0.430 176.270 176.300 -0.766 0.000 0.988 25 M CA -0.685 54.222 55.300 -0.656 0.000 0.944 25 M CB 1.453 33.878 32.600 -0.292 0.000 1.357 25 M HN 0.804 nan 8.290 nan 0.000 0.388 26 G N 3.380 111.615 108.800 -0.943 0.000 2.389 26 G HA2 0.370 4.330 3.960 -0.000 0.000 0.287 26 G HA3 0.370 4.330 3.960 -0.000 0.000 0.287 26 G C 0.432 175.210 174.900 -0.203 0.000 1.126 26 G CA -0.223 44.703 45.100 -0.290 0.000 1.073 26 G HN 0.738 nan 8.290 nan 0.000 0.429 27 I N 1.992 122.431 120.570 -0.217 0.000 4.169 27 I HA 0.418 4.587 4.170 -0.000 0.000 0.230 27 I C 1.880 177.789 176.117 -0.346 0.000 1.009 27 I CA 0.506 61.636 61.300 -0.283 0.000 1.554 27 I CB 0.227 38.024 38.000 -0.338 0.000 1.437 27 I HN 0.566 nan 8.210 nan 0.000 0.458 28 G N -0.083 108.436 108.800 -0.469 0.000 3.771 28 G HA2 0.093 4.053 3.960 -0.000 0.000 0.221 28 G HA3 0.093 4.053 3.960 -0.000 0.000 0.221 28 G C -0.289 174.430 174.900 -0.301 0.000 0.897 28 G CA -0.033 44.863 45.100 -0.340 0.000 1.034 28 G HN 0.781 nan 8.290 nan 0.000 0.720 36 N N 1.836 120.539 118.700 0.005 0.000 2.585 36 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 36 N C 1.233 176.739 175.510 -0.006 0.000 1.102 36 N CA 1.509 54.561 53.050 0.003 0.000 0.920 36 N CB -0.254 38.241 38.487 0.013 0.000 0.963 36 N HN 0.803 nan 8.380 nan 0.000 0.447 37 A N 0.817 123.627 122.820 -0.017 0.000 2.208 37 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 37 A C 1.976 179.541 177.584 -0.032 0.000 1.161 37 A CA 0.089 52.109 52.037 -0.028 0.000 0.782 37 A CB -0.273 18.697 19.000 -0.049 0.000 0.816 37 A HN 0.302 nan 8.150 nan 0.000 0.477 38 E N 0.470 120.652 120.200 -0.029 0.000 2.085 38 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 38 E C 1.035 177.623 176.600 -0.021 0.000 0.994 38 E CA 1.258 57.640 56.400 -0.029 0.000 0.801 38 E CB -0.208 29.477 29.700 -0.024 0.000 0.743 38 E HN 0.556 nan 8.360 nan 0.000 0.453 39 D N 0.880 121.272 120.400 -0.013 0.000 2.158 39 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 39 D C 2.197 178.495 176.300 -0.003 0.000 0.995 39 D CA 1.404 55.400 54.000 -0.007 0.000 0.846 39 D CB -0.137 40.661 40.800 -0.004 0.000 0.941 39 D HN 0.365 nan 8.370 nan 0.000 0.456 40 I N -1.630 118.938 120.570 -0.003 0.000 2.233 40 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 40 I C 2.436 178.561 176.117 0.012 0.000 1.093 40 I CA 0.840 62.144 61.300 0.006 0.000 1.380 40 I CB -0.658 37.346 38.000 0.006 0.000 1.067 40 I HN -0.112 nan 8.210 nan 0.000 0.413 41 L N 1.795 123.015 121.223 -0.004 0.000 2.131 41 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 41 L C 2.806 179.670 176.870 -0.011 0.000 1.092 41 L CA 1.475 56.307 54.840 -0.012 0.000 0.759 41 L CB -1.143 40.889 42.059 -0.046 0.000 0.903 41 L HN 0.466 nan 8.230 nan 0.000 0.435 42 G N -0.498 108.295 108.800 -0.010 0.000 2.470 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 42 G C 1.420 176.325 174.900 0.008 0.000 1.121 42 G CA 0.559 45.655 45.100 -0.008 0.000 0.766 42 G HN 0.466 nan 8.290 nan 0.000 0.553 43 E N -0.578 119.634 120.200 0.020 0.000 2.132 43 E HA 0.195 4.545 4.350 -0.000 0.000 0.193 43 E C 2.223 178.860 176.600 0.062 0.000 0.951 43 E CA -0.232 56.188 56.400 0.033 0.000 0.843 43 E CB -0.006 29.711 29.700 0.028 0.000 0.807 43 E HN 0.355 nan 8.360 nan 0.000 0.467 44 I N 1.920 122.542 120.570 0.086 0.000 2.454 44 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 44 I C 2.091 178.370 176.117 0.270 0.000 1.156 44 I CA 1.630 63.030 61.300 0.167 0.000 1.433 44 I CB 0.068 38.191 38.000 0.204 0.000 1.082 44 I HN 0.223 nan 8.210 nan 0.000 0.432 45 T N -3.666 110.970 114.554 0.136 0.000 3.056 45 T HA 0.362 4.712 4.350 -0.000 0.000 0.241 45 T C 1.500 176.234 174.700 0.056 0.000 1.006 45 T CA 0.596 62.740 62.100 0.073 0.000 1.115 45 T CB 0.685 69.466 68.868 -0.145 0.000 0.939 45 T HN 0.400 nan 8.240 nan 0.000 0.462 46 G N 1.479 110.296 108.800 0.028 0.000 2.231 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.206 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.206 46 G C -0.075 174.825 174.900 -0.000 0.000 0.996 46 G CA 0.162 45.275 45.100 0.021 0.000 0.645 46 G HN 1.022 nan 8.290 nan 0.000 0.498 47 Q N -0.118 119.671 119.800 -0.019 0.000 2.528 47 Q HA 0.804 5.144 4.340 -0.000 0.000 0.289 47 Q C 0.112 176.093 176.000 -0.032 0.000 1.091 47 Q CA -1.237 54.551 55.803 -0.025 0.000 0.797 47 Q CB 1.154 29.873 28.738 -0.032 0.000 1.466 47 Q HN 0.171 nan 8.270 nan 0.000 0.436 48 M N 2.645 122.228 119.600 -0.027 0.000 2.251 48 M HA 0.182 4.662 4.480 -0.000 0.000 0.343 48 M C -1.985 174.292 176.300 -0.037 0.000 1.245 48 M CA -0.946 54.337 55.300 -0.028 0.000 1.061 48 M CB 0.440 33.027 32.600 -0.022 0.000 1.723 48 M HN 0.592 nan 8.290 nan 0.000 0.449 49 P HA 0.537 nan 4.420 nan 0.000 0.285 49 P C -1.545 175.735 177.300 -0.032 0.000 1.285 49 P CA -0.535 62.541 63.100 -0.041 0.000 0.854 49 P CB 1.367 33.042 31.700 -0.042 0.000 1.180 50 V N -0.955 118.941 119.914 -0.030 0.000 2.914 50 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 50 V C 0.496 176.580 176.094 -0.017 0.000 1.084 50 V CA -1.202 61.084 62.300 -0.023 0.000 0.963 50 V CB 1.804 33.612 31.823 -0.024 0.000 1.025 50 V HN 0.424 nan 8.190 nan 0.000 0.432 51 R N 0.788 121.278 120.500 -0.016 0.000 2.707 51 R HA 0.492 4.832 4.340 -0.000 0.000 0.270 51 R C -0.330 175.967 176.300 -0.006 0.000 1.083 51 R CA -0.141 55.951 56.100 -0.013 0.000 1.182 51 R CB 0.675 30.965 30.300 -0.016 0.000 1.084 51 R HN 0.832 nan 8.270 nan 0.000 0.528 52 T N 3.026 117.580 114.554 -0.001 0.000 2.864 52 T HA 0.268 4.618 4.350 -0.000 0.000 0.310 52 T C -0.079 174.618 174.700 -0.005 0.000 1.040 52 T CA -0.662 61.443 62.100 0.008 0.000 0.977 52 T CB 1.018 69.916 68.868 0.049 0.000 0.976 52 T HN 0.226 nan 8.240 nan 0.000 0.459 53 K N 1.668 122.061 120.400 -0.011 0.000 2.107 53 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 53 K C 0.107 176.699 176.600 -0.013 0.000 1.012 53 K CA -0.700 55.578 56.287 -0.014 0.000 0.920 53 K CB 0.904 33.395 32.500 -0.015 0.000 1.033 53 K HN 0.597 nan 8.250 nan 0.000 0.478 54 A N 1.256 124.068 122.820 -0.014 0.000 2.437 54 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 54 A C -1.056 176.522 177.584 -0.010 0.000 1.173 54 A CA -0.744 51.286 52.037 -0.011 0.000 0.785 54 A CB 1.224 20.218 19.000 -0.010 0.000 1.351 54 A HN 0.625 nan 8.150 nan 0.000 0.431 55 K N 0.018 120.414 120.400 -0.007 0.000 2.395 55 K HA 0.720 5.040 4.320 -0.000 0.000 0.245 55 K C -1.148 175.452 176.600 0.000 0.000 1.017 55 K CA -0.884 55.400 56.287 -0.004 0.000 0.852 55 K CB 1.847 34.344 32.500 -0.006 0.000 1.311 55 K HN 0.770 nan 8.250 nan 0.000 0.452 56 R N 0.026 120.528 120.500 0.003 0.000 1.070 56 R HA -0.121 4.219 4.340 -0.000 0.000 0.423 56 R C -0.948 175.360 176.300 0.013 0.000 1.363 56 R CA 0.456 56.561 56.100 0.008 0.000 1.323 56 R CB -1.009 29.295 30.300 0.007 0.000 3.683 56 R HN 0.702 nan 8.270 nan 0.000 0.499 57 T N 2.682 117.247 114.554 0.018 0.000 2.897 57 T HA 0.471 4.821 4.350 -0.000 0.000 0.294 57 T C 0.029 174.749 174.700 0.034 0.000 1.004 57 T CA -0.573 61.544 62.100 0.028 0.000 1.106 57 T CB 1.176 70.063 68.868 0.032 0.000 0.949 57 T HN 0.294 nan 8.240 nan 0.000 0.520 58 V N 2.026 121.969 119.914 0.048 0.000 2.638 58 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 58 V C 1.474 177.613 176.094 0.076 0.000 1.052 58 V CA -0.887 61.444 62.300 0.053 0.000 0.885 58 V CB 1.542 33.394 31.823 0.049 0.000 0.999 58 V HN 0.998 nan 8.190 nan 0.000 0.424 59 G N 2.734 111.570 108.800 0.059 0.000 2.505 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 59 G C 0.706 175.657 174.900 0.085 0.000 1.145 59 G CA 0.946 46.081 45.100 0.058 0.000 0.761 59 G HN 0.985 nan 8.290 nan 0.000 0.571 60 E N 0.194 120.448 120.200 0.089 0.000 2.574 60 E HA 0.075 4.425 4.350 -0.000 0.000 0.306 60 E C -0.071 176.657 176.600 0.212 0.000 1.166 60 E CA -0.797 55.674 56.400 0.118 0.000 1.263 60 E CB -1.392 28.362 29.700 0.090 0.000 1.078 60 E HN 0.420 nan 8.360 nan 0.000 0.481 61 F N 1.456 121.418 119.950 0.020 0.000 2.667 61 F HA -0.275 4.252 4.527 -0.000 0.000 0.195 61 F C -0.391 175.425 175.800 0.027 0.000 1.054 61 F CA 0.372 58.384 58.000 0.020 0.000 0.827 61 F CB -0.283 38.728 39.000 0.019 0.000 0.671 61 F HN 0.436 nan 8.300 nan 0.000 0.845 62 D N 2.034 122.542 120.400 0.179 0.000 2.739 62 D HA 0.217 4.857 4.640 -0.000 0.000 0.335 62 D C 0.867 177.198 176.300 0.052 0.000 1.216 62 D CA -0.245 53.788 54.000 0.056 0.000 0.808 62 D CB 0.044 40.876 40.800 0.053 0.000 1.121 62 D HN 0.430 nan 8.370 nan 0.000 0.499 63 I N -2.388 118.216 120.570 0.057 0.000 3.860 63 I HA 0.354 4.524 4.170 -0.000 0.000 0.319 63 I C 0.834 176.959 176.117 0.014 0.000 1.279 63 I CA -0.322 61.010 61.300 0.055 0.000 1.220 63 I CB 0.227 38.287 38.000 0.100 0.000 1.027 63 I HN -0.123 nan 8.210 nan 0.000 0.428 64 R N 2.873 123.360 120.500 -0.022 0.000 2.296 64 R HA 0.104 4.444 4.340 -0.000 0.000 0.327 64 R C 1.115 177.402 176.300 -0.021 0.000 1.137 64 R CA -0.036 56.045 56.100 -0.031 0.000 1.020 64 R CB 0.419 30.680 30.300 -0.064 0.000 1.110 64 R HN 0.431 nan 8.270 nan 0.000 0.499 65 E N 3.016 123.210 120.200 -0.010 0.000 2.002 65 E HA -0.151 4.199 4.350 -0.000 0.000 0.213 65 E C 0.270 176.862 176.600 -0.013 0.000 1.024 65 E CA 1.486 57.882 56.400 -0.008 0.000 0.876 65 E CB -0.210 29.488 29.700 -0.004 0.000 0.799 65 E HN 0.702 nan 8.360 nan 0.000 0.497 66 G N 1.465 110.256 108.800 -0.014 0.000 2.367 66 G HA2 0.273 4.233 3.960 -0.000 0.000 0.280 66 G HA3 0.273 4.233 3.960 -0.000 0.000 0.280 66 G C -1.025 173.863 174.900 -0.020 0.000 1.175 66 G CA 0.300 45.391 45.100 -0.015 0.000 1.001 66 G HN 0.494 nan 8.290 nan 0.000 0.437 67 D N 1.486 121.872 120.400 -0.022 0.000 2.785 67 D HA 0.099 4.739 4.640 -0.000 0.000 0.239 67 D C -3.357 172.928 176.300 -0.025 0.000 1.142 67 D CA -1.330 52.654 54.000 -0.026 0.000 0.734 67 D CB 0.352 41.130 40.800 -0.036 0.000 1.820 67 D HN 0.144 nan 8.370 nan 0.000 0.461 68 P HA 0.223 nan 4.420 nan 0.000 0.261 68 P C 0.232 177.515 177.300 -0.029 0.000 1.173 68 P CA 0.310 63.397 63.100 -0.022 0.000 0.760 68 P CB 0.486 32.175 31.700 -0.018 0.000 0.783 69 I N 0.946 121.492 120.570 -0.039 0.000 5.144 69 I HA 0.271 4.441 4.170 -0.000 0.000 0.368 69 I C 0.860 176.926 176.117 -0.085 0.000 1.191 69 I CA 0.050 61.310 61.300 -0.067 0.000 1.502 69 I CB 0.900 38.872 38.000 -0.046 0.000 1.842 69 I HN 0.494 nan 8.210 nan 0.000 0.617 70 G N 1.084 109.854 108.800 -0.050 0.000 2.548 70 G HA2 0.818 4.778 3.960 -0.000 0.000 0.301 70 G HA3 0.818 4.778 3.960 -0.000 0.000 0.301 70 G C -2.088 172.797 174.900 -0.026 0.000 1.349 70 G CA 0.064 45.130 45.100 -0.057 0.000 0.792 70 G HN 0.148 nan 8.290 nan 0.000 0.481 71 A N -0.406 122.396 122.820 -0.031 0.000 2.606 71 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 71 A C -0.764 176.835 177.584 0.024 0.000 1.082 71 A CA -0.186 51.844 52.037 -0.012 0.000 0.685 71 A CB 2.067 21.040 19.000 -0.046 0.000 1.284 71 A HN 1.475 nan 8.150 nan 0.000 0.408 72 K N -0.334 120.077 120.400 0.018 0.000 2.533 72 K HA 0.842 5.162 4.320 -0.000 0.000 0.272 72 K C -1.846 174.727 176.600 -0.045 0.000 0.985 72 K CA -0.821 55.476 56.287 0.017 0.000 0.876 72 K CB 2.084 34.605 32.500 0.035 0.000 1.452 72 K HN 0.611 nan 8.250 nan 0.000 0.439 73 V N 0.893 120.755 119.914 -0.086 0.000 2.760 73 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 73 V C -1.009 174.997 176.094 -0.146 0.000 1.077 73 V CA -0.659 61.570 62.300 -0.118 0.000 0.910 73 V CB 2.049 33.777 31.823 -0.157 0.000 1.008 73 V HN 0.982 nan 8.190 nan 0.000 0.424 74 T N 2.945 117.427 114.554 -0.120 0.000 2.791 74 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 74 T C -0.774 173.859 174.700 -0.112 0.000 0.999 74 T CA -0.519 61.510 62.100 -0.119 0.000 0.952 74 T CB 0.772 69.589 68.868 -0.084 0.000 0.938 74 T HN 0.374 nan 8.240 nan 0.000 0.444 75 L N 3.457 124.599 121.223 -0.135 0.000 2.322 75 L HA 0.707 5.047 4.340 -0.000 0.000 0.279 75 L C 0.517 177.351 176.870 -0.059 0.000 1.036 75 L CA -1.084 53.696 54.840 -0.100 0.000 0.807 75 L CB 1.602 43.582 42.059 -0.131 0.000 1.226 75 L HN 0.577 nan 8.230 nan 0.000 0.433 76 R N 1.678 122.160 120.500 -0.031 0.000 2.673 76 R HA 0.436 4.776 4.340 -0.000 0.000 0.281 76 R C -1.026 175.276 176.300 0.002 0.000 0.991 76 R CA -0.856 55.236 56.100 -0.013 0.000 0.896 76 R CB 2.130 32.423 30.300 -0.013 0.000 1.201 76 R HN 0.702 nan 8.270 nan 0.000 0.457 77 D N 0.983 121.390 120.400 0.013 0.000 3.775 77 D HA -0.246 4.394 4.640 -0.000 0.000 0.161 77 D C 0.900 177.216 176.300 0.027 0.000 1.031 77 D CA 1.588 55.600 54.000 0.020 0.000 1.081 77 D CB -0.244 40.565 40.800 0.014 0.000 0.557 77 D HN 0.739 nan 8.370 nan 0.000 0.607 78 E N 0.079 120.293 120.200 0.023 0.000 2.038 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 78 E C 2.211 178.833 176.600 0.037 0.000 1.000 78 E CA 1.471 57.887 56.400 0.026 0.000 0.803 78 E CB -0.172 29.540 29.700 0.020 0.000 0.750 78 E HN 0.344 nan 8.360 nan 0.000 0.448 79 M N 0.455 120.073 119.600 0.030 0.000 2.108 79 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 79 M C 2.417 178.756 176.300 0.066 0.000 1.071 79 M CA 1.534 56.857 55.300 0.038 0.000 1.093 79 M CB -1.175 31.428 32.600 0.006 0.000 1.345 79 M HN 0.149 nan 8.290 nan 0.000 0.403 80 A N 0.069 122.919 122.820 0.049 0.000 1.832 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 80 A C 2.101 179.770 177.584 0.141 0.000 1.200 80 A CA 1.750 53.831 52.037 0.073 0.000 0.610 80 A CB -0.784 18.241 19.000 0.041 0.000 0.842 80 A HN 0.538 nan 8.150 nan 0.000 0.444 81 E N -0.156 120.099 120.200 0.091 0.000 2.023 81 E HA -0.223 4.126 4.350 -0.000 0.000 0.196 81 E C 1.945 178.580 176.600 0.059 0.000 1.003 81 E CA 1.477 57.916 56.400 0.065 0.000 0.809 81 E CB -0.297 29.416 29.700 0.022 0.000 0.755 81 E HN 0.691 nan 8.360 nan 0.000 0.449 82 E N -0.202 120.033 120.200 0.059 0.000 2.273 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 82 E C 1.744 178.397 176.600 0.088 0.000 1.002 82 E CA 0.772 57.202 56.400 0.049 0.000 0.828 82 E CB -0.158 29.573 29.700 0.053 0.000 0.747 82 E HN 0.244 nan 8.360 nan 0.000 0.491 83 F N 0.862 120.815 119.950 0.004 0.000 2.179 83 F HA 0.002 4.529 4.527 -0.000 0.000 0.292 83 F C 1.901 177.728 175.800 0.045 0.000 1.089 83 F CA 0.760 58.772 58.000 0.019 0.000 1.295 83 F CB -0.081 38.926 39.000 0.013 0.000 1.041 83 F HN -0.138 nan 8.300 nan 0.000 0.487 84 L N 0.244 121.537 121.223 0.116 0.000 2.079 84 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 84 L C 2.491 179.321 176.870 -0.066 0.000 1.081 84 L CA 1.386 56.260 54.840 0.057 0.000 0.752 84 L CB -0.961 41.199 42.059 0.168 0.000 0.896 84 L HN 0.278 nan 8.230 nan 0.000 0.433 85 Q N -0.338 119.410 119.800 -0.088 0.000 2.133 85 Q HA -0.238 4.102 4.340 -0.000 0.000 0.208 85 Q C 2.029 177.971 176.000 -0.097 0.000 0.991 85 Q CA 2.377 58.110 55.803 -0.117 0.000 0.867 85 Q CB -0.235 28.433 28.738 -0.116 0.000 0.911 85 Q HN 0.669 nan 8.270 nan 0.000 0.417 86 T N -3.602 110.862 114.554 -0.150 0.000 3.044 86 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 86 T C 1.532 176.102 174.700 -0.217 0.000 1.081 86 T CA 0.362 62.368 62.100 -0.156 0.000 1.040 86 T CB 0.479 69.258 68.868 -0.148 0.000 0.962 86 T HN 0.218 nan 8.240 nan 0.000 0.506 87 A N 1.524 124.155 122.820 -0.315 0.000 1.901 87 A HA 0.452 4.772 4.320 -0.000 0.000 0.210 87 A C 2.157 179.755 177.584 0.024 0.000 1.208 87 A CA 0.193 52.090 52.037 -0.233 0.000 0.644 87 A CB -0.713 17.957 19.000 -0.550 0.000 0.863 87 A HN 0.393 nan 8.150 nan 0.000 0.454 88 L N -0.079 121.131 121.223 -0.022 0.000 2.013 88 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 88 L C -0.548 176.214 176.870 -0.181 0.000 1.073 88 L CA 1.812 56.537 54.840 -0.192 0.000 0.753 88 L CB -1.376 40.628 42.059 -0.091 0.000 0.890 88 L HN 0.240 nan 8.230 nan 0.000 0.432 89 P HA -0.181 nan 4.420 nan 0.000 0.218 89 P C 1.665 178.934 177.300 -0.052 0.000 1.148 89 P CA 1.270 64.335 63.100 -0.059 0.000 0.822 89 P CB -0.014 31.668 31.700 -0.030 0.000 0.784 90 L N -2.744 118.459 121.223 -0.033 0.000 2.456 90 L HA 0.030 4.370 4.340 -0.000 0.000 0.224 90 L C 1.269 178.153 176.870 0.023 0.000 1.148 90 L CA 0.173 55.021 54.840 0.013 0.000 0.825 90 L CB -0.834 41.259 42.059 0.057 0.000 0.937 90 L HN -0.044 nan 8.230 nan 0.000 0.450 91 A N 0.086 122.871 122.820 -0.059 0.000 2.344 91 A HA 0.588 4.908 4.320 -0.000 0.000 0.307 91 A C -0.424 177.102 177.584 -0.097 0.000 1.151 91 A CA -0.489 51.508 52.037 -0.068 0.000 0.842 91 A CB 0.997 19.876 19.000 -0.203 0.000 1.350 91 A HN 0.180 nan 8.150 nan 0.000 0.459 92 E N 0.962 121.132 120.200 -0.050 0.000 2.795 92 E HA 0.343 4.693 4.350 -0.000 0.000 0.226 92 E C -1.131 175.454 176.600 -0.024 0.000 1.088 92 E CA -0.187 56.190 56.400 -0.038 0.000 0.812 92 E CB 0.838 30.536 29.700 -0.004 0.000 1.328 92 E HN 0.531 nan 8.360 nan 0.000 0.410 93 L N 1.787 122.971 121.223 -0.066 0.000 2.506 93 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 93 L C 0.536 177.438 176.870 0.053 0.000 1.228 93 L CA 0.315 55.146 54.840 -0.015 0.000 0.850 93 L CB 0.225 42.238 42.059 -0.077 0.000 1.110 93 L HN 0.465 nan 8.230 nan 0.000 0.496 94 A N 2.046 124.949 122.820 0.138 0.000 2.486 94 A HA 0.637 4.957 4.320 -0.000 0.000 0.277 94 A C 0.586 178.287 177.584 0.195 0.000 1.282 94 A CA -0.225 51.885 52.037 0.121 0.000 0.784 94 A CB 0.976 20.036 19.000 0.099 0.000 1.350 94 A HN 0.660 nan 8.150 nan 0.000 0.454 95 T N 0.559 115.177 114.554 0.107 0.000 2.755 95 T HA -0.055 4.295 4.350 -0.000 0.000 0.251 95 T C 2.294 177.110 174.700 0.193 0.000 1.044 95 T CA 2.178 64.322 62.100 0.073 0.000 1.154 95 T CB -0.638 68.232 68.868 0.004 0.000 0.866 95 T HN 1.052 nan 8.240 nan 0.000 0.416 96 S N 2.413 118.200 115.700 0.144 0.000 2.392 96 S HA -0.269 4.201 4.470 -0.000 0.000 0.232 96 S C 1.897 176.616 174.600 0.199 0.000 1.041 96 S CA 1.279 59.566 58.200 0.144 0.000 1.026 96 S CB -0.898 62.361 63.200 0.099 0.000 0.845 96 S HN 0.529 nan 8.310 nan 0.000 0.465 97 Q N 0.220 120.157 119.800 0.228 0.000 2.615 97 Q HA 0.114 4.454 4.340 -0.000 0.000 0.220 97 Q C -0.728 175.373 176.000 0.168 0.000 0.981 97 Q CA 0.417 56.337 55.803 0.195 0.000 0.939 97 Q CB -0.311 28.535 28.738 0.180 0.000 0.982 97 Q HN 0.585 nan 8.270 nan 0.000 0.550 98 F N -0.528 119.498 119.950 0.127 0.000 2.458 98 F HA 0.207 4.734 4.527 -0.000 0.000 0.330 98 F C 0.640 176.509 175.800 0.115 0.000 1.082 98 F CA -1.370 56.721 58.000 0.152 0.000 0.995 98 F CB 1.335 40.394 39.000 0.098 0.000 1.170 98 F HN -0.179 nan 8.300 nan 0.000 0.478 99 D N 0.349 120.908 120.400 0.266 0.000 2.356 99 D HA 0.085 4.725 4.640 -0.000 0.000 0.258 99 D C 0.178 176.578 176.300 0.167 0.000 1.279 99 D CA 0.427 54.527 54.000 0.167 0.000 1.016 99 D CB 0.564 41.436 40.800 0.120 0.000 1.107 99 D HN 0.494 nan 8.370 nan 0.000 0.544 100 D N -1.875 118.592 120.400 0.113 0.000 2.379 100 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 100 D C 0.690 177.042 176.300 0.086 0.000 1.065 100 D CA 0.402 54.457 54.000 0.092 0.000 0.848 100 D CB 0.541 41.381 40.800 0.068 0.000 0.949 100 D HN 0.165 nan 8.370 nan 0.000 0.509 101 T N -1.327 113.282 114.554 0.092 0.000 3.001 101 T HA 0.359 4.709 4.350 -0.000 0.000 0.251 101 T C 1.348 176.104 174.700 0.092 0.000 1.040 101 T CA 0.417 62.564 62.100 0.079 0.000 0.985 101 T CB 0.969 69.876 68.868 0.065 0.000 1.011 101 T HN 0.207 nan 8.240 nan 0.000 0.509 102 G N 1.953 110.843 108.800 0.151 0.000 2.181 102 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.152 102 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.152 102 G C -0.394 174.665 174.900 0.266 0.000 1.026 102 G CA -0.734 44.498 45.100 0.219 0.000 0.699 102 G HN 0.492 nan 8.290 nan 0.000 0.497 103 N N -0.683 118.149 118.700 0.219 0.000 2.432 103 N HA 0.878 5.618 4.740 -0.000 0.000 0.292 103 N C -0.711 174.857 175.510 0.096 0.000 1.193 103 N CA -0.707 52.418 53.050 0.125 0.000 0.878 103 N CB 1.477 39.969 38.487 0.008 0.000 1.252 103 N HN 0.530 nan 8.380 nan 0.000 0.520 104 F N -1.427 118.377 119.950 -0.243 0.000 2.635 104 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 104 F C -1.165 174.544 175.800 -0.151 0.000 1.119 104 F CA -0.866 56.882 58.000 -0.421 0.000 1.000 104 F CB 1.233 39.504 39.000 -1.215 0.000 1.278 104 F HN 0.238 nan 8.300 nan 0.000 0.446 105 S N 4.190 119.841 115.700 -0.081 0.000 2.500 105 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 105 S C -1.068 173.601 174.600 0.116 0.000 1.092 105 S CA -0.452 57.678 58.200 -0.117 0.000 1.030 105 S CB 0.860 63.978 63.200 -0.137 0.000 1.031 105 S HN 0.901 nan 8.310 nan 0.000 0.483 106 F N 1.896 121.844 119.950 -0.002 0.000 2.849 106 F HA 1.006 5.533 4.527 -0.000 0.000 0.341 106 F C 0.318 176.148 175.800 0.051 0.000 1.185 106 F CA -0.302 57.732 58.000 0.057 0.000 1.007 106 F CB 0.514 39.584 39.000 0.117 0.000 1.454 106 F HN 1.038 nan 8.300 nan 0.000 0.518 129 D N 3.670 124.043 120.400 -0.045 0.000 2.225 129 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 129 D C -0.632 175.559 176.300 -0.182 0.000 1.052 129 D CA -0.166 53.789 54.000 -0.075 0.000 0.909 129 D CB 2.982 43.794 40.800 0.021 0.000 1.186 129 D HN 0.201 nan 8.370 nan 0.000 0.431 130 V N 1.888 121.555 119.914 -0.411 0.000 2.447 130 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 130 V C -0.146 175.560 176.094 -0.647 0.000 1.021 130 V CA -0.559 61.394 62.300 -0.578 0.000 0.850 130 V CB 1.792 33.041 31.823 -0.956 0.000 1.005 130 V HN 0.507 nan 8.190 nan 0.000 0.426 131 T N 4.179 118.487 114.554 -0.409 0.000 2.823 131 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 131 T C -0.347 174.126 174.700 -0.379 0.000 0.998 131 T CA -0.526 61.344 62.100 -0.383 0.000 0.994 131 T CB 1.921 70.629 68.868 -0.266 0.000 0.960 131 T HN 0.301 nan 8.240 nan 0.000 0.448 132 V N 3.720 123.308 119.914 -0.544 0.000 2.378 132 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 132 V C 0.105 176.012 176.094 -0.311 0.000 1.016 132 V CA -0.956 61.069 62.300 -0.458 0.000 0.840 132 V CB 1.257 32.639 31.823 -0.734 0.000 0.994 132 V HN 0.887 nan 8.190 nan 0.000 0.431 133 N N 5.206 123.800 118.700 -0.177 0.000 2.439 133 N HA 0.555 5.295 4.740 -0.000 0.000 0.249 133 N C -1.047 174.395 175.510 -0.113 0.000 1.003 133 N CA -0.508 52.458 53.050 -0.139 0.000 0.942 133 N CB 0.813 39.214 38.487 -0.145 0.000 1.115 133 N HN 0.577 nan 8.380 nan 0.000 0.505 134 L N 3.005 124.185 121.223 -0.072 0.000 2.334 134 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 134 L C -0.237 176.521 176.870 -0.188 0.000 1.036 134 L CA -0.784 54.011 54.840 -0.075 0.000 0.807 134 L CB 1.817 43.910 42.059 0.058 0.000 1.231 134 L HN 0.225 nan 8.230 nan 0.000 0.438 135 V N 1.740 121.506 119.914 -0.247 0.000 3.278 135 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 135 V C -0.914 175.047 176.094 -0.220 0.000 1.514 135 V CA -0.699 61.434 62.300 -0.279 0.000 1.051 135 V CB 2.928 34.410 31.823 -0.569 0.000 1.163 135 V HN 0.730 nan 8.190 nan 0.000 0.458 136 R N 3.237 123.641 120.500 -0.160 0.000 2.560 136 R HA 0.326 4.666 4.340 -0.000 0.000 0.270 136 R C -1.800 174.487 176.300 -0.022 0.000 1.074 136 R CA -1.158 54.844 56.100 -0.162 0.000 1.140 136 R CB 0.403 30.495 30.300 -0.346 0.000 1.073 136 R HN 0.518 nan 8.270 nan 0.000 0.527 137 P HA -0.255 nan 4.420 nan 0.000 0.211 137 P C 0.648 178.024 177.300 0.126 0.000 0.948 137 P CA 1.597 64.730 63.100 0.055 0.000 1.010 137 P CB -0.204 31.528 31.700 0.052 0.000 0.737 138 G N -1.939 106.969 108.800 0.179 0.000 3.266 138 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.238 138 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.238 138 G C 0.642 175.645 174.900 0.171 0.000 1.076 138 G CA -0.143 45.039 45.100 0.137 0.000 1.804 138 G HN 0.241 nan 8.290 nan 0.000 0.600 139 Y N 0.723 121.055 120.300 0.053 0.000 2.373 139 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 139 Y C 2.624 178.534 175.900 0.018 0.000 1.129 139 Y CA 1.049 59.174 58.100 0.041 0.000 1.226 139 Y CB -0.014 38.459 38.460 0.021 0.000 1.000 139 Y HN 0.389 nan 8.280 nan 0.000 0.549 140 R N -0.320 120.205 120.500 0.042 0.000 2.154 140 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 140 R C 1.823 178.059 176.300 -0.107 0.000 1.155 140 R CA 1.845 57.923 56.100 -0.037 0.000 0.979 140 R CB -0.605 29.699 30.300 0.006 0.000 0.869 140 R HN 0.301 nan 8.270 nan 0.000 0.452 141 V N 0.671 120.528 119.914 -0.095 0.000 2.546 141 V HA -0.251 3.869 4.120 -0.000 0.000 0.254 141 V C 2.145 178.153 176.094 -0.144 0.000 1.076 141 V CA 1.989 64.229 62.300 -0.100 0.000 1.087 141 V CB -0.496 31.278 31.823 -0.082 0.000 0.674 141 V HN 0.590 nan 8.190 nan 0.000 0.470 142 A N -1.804 120.866 122.820 -0.250 0.000 2.303 142 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 142 A C 1.902 179.326 177.584 -0.266 0.000 1.205 142 A CA 0.171 52.044 52.037 -0.274 0.000 0.875 142 A CB 0.084 18.855 19.000 -0.381 0.000 0.910 142 A HN 0.335 nan 8.150 nan 0.000 0.501 143 K N 0.341 120.590 120.400 -0.253 0.000 2.373 143 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 143 K C 0.682 177.231 176.600 -0.086 0.000 1.054 143 K CA 0.012 56.204 56.287 -0.158 0.000 1.065 143 K CB 0.387 32.808 32.500 -0.132 0.000 0.886 143 K HN 0.763 nan 8.250 nan 0.000 0.546 144 R N 0.571 121.022 120.500 -0.081 0.000 2.583 144 R HA 0.204 4.544 4.340 -0.000 0.000 0.268 144 R C -0.062 176.210 176.300 -0.046 0.000 1.101 144 R CA -0.299 55.770 56.100 -0.051 0.000 1.180 144 R CB 0.520 30.794 30.300 -0.045 0.000 1.128 144 R HN -0.304 nan 8.270 nan 0.000 0.568 145 D N 0.382 120.762 120.400 -0.034 0.000 2.146 145 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 145 D C -0.133 176.150 176.300 -0.029 0.000 0.973 145 D CA 1.268 55.251 54.000 -0.029 0.000 0.860 145 D CB 0.064 40.850 40.800 -0.023 0.000 1.015 145 D HN 0.423 nan 8.370 nan 0.000 0.465 146 K N 0.702 121.087 120.400 -0.026 0.000 2.270 146 K HA 0.482 4.802 4.320 -0.000 0.000 0.276 146 K C 0.449 177.032 176.600 -0.028 0.000 1.023 146 K CA 0.073 56.346 56.287 -0.024 0.000 0.955 146 K CB 0.946 33.434 32.500 -0.020 0.000 0.975 146 K HN 0.041 nan 8.250 nan 0.000 0.471 147 A N 1.421 124.225 122.820 -0.026 0.000 2.624 147 A HA -0.222 4.098 4.320 -0.000 0.000 0.302 147 A C 0.684 178.246 177.584 -0.037 0.000 1.504 147 A CA 1.013 53.033 52.037 -0.029 0.000 0.804 147 A CB -2.350 16.635 19.000 -0.026 0.000 1.020 147 A HN 0.848 nan 8.150 nan 0.000 0.444 148 S N -1.351 114.323 115.700 -0.043 0.000 2.598 148 S HA 0.654 5.124 4.470 -0.000 0.000 0.256 148 S C 0.191 174.758 174.600 -0.055 0.000 1.350 148 S CA 0.616 58.782 58.200 -0.057 0.000 0.984 148 S CB 1.015 64.177 63.200 -0.064 0.000 0.930 148 S HN 1.335 nan 8.310 nan 0.000 0.577 149 R N -0.792 119.667 120.500 -0.069 0.000 2.690 149 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 149 R C -1.305 174.953 176.300 -0.071 0.000 1.037 149 R CA -0.169 55.895 56.100 -0.059 0.000 0.877 149 R CB 1.824 32.092 30.300 -0.053 0.000 1.255 149 R HN 0.814 nan 8.270 nan 0.000 0.467 150 S N 2.842 118.512 115.700 -0.050 0.000 2.537 150 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 150 S C 0.116 174.700 174.600 -0.026 0.000 1.272 150 S CA -0.648 57.526 58.200 -0.043 0.000 1.050 150 S CB 0.290 63.478 63.200 -0.021 0.000 0.961 150 S HN 0.409 nan 8.310 nan 0.000 0.496 151 I N 6.332 126.896 120.570 -0.011 0.000 2.662 151 I HA 0.154 4.324 4.170 -0.000 0.000 0.285 151 I C -1.861 174.293 176.117 0.061 0.000 1.161 151 I CA -1.963 59.362 61.300 0.041 0.000 1.415 151 I CB -0.396 37.680 38.000 0.127 0.000 1.385 151 I HN 0.475 nan 8.210 nan 0.000 0.552 152 P HA 0.026 nan 4.420 nan 0.000 0.267 152 P C 1.195 178.549 177.300 0.089 0.000 1.200 152 P CA 0.057 63.190 63.100 0.055 0.000 0.772 152 P CB 0.410 32.133 31.700 0.039 0.000 0.855 153 T N 0.158 114.752 114.554 0.068 0.000 2.778 153 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 153 T C 1.306 176.055 174.700 0.082 0.000 1.050 153 T CA 1.435 63.576 62.100 0.069 0.000 1.137 153 T CB -0.589 68.309 68.868 0.050 0.000 0.860 153 T HN 0.232 nan 8.240 nan 0.000 0.468 154 K N 0.406 120.860 120.400 0.090 0.000 2.147 154 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 154 K C 2.156 178.840 176.600 0.140 0.000 1.049 154 K CA 1.387 57.734 56.287 0.101 0.000 0.936 154 K CB -0.532 32.029 32.500 0.102 0.000 0.722 154 K HN 0.522 nan 8.250 nan 0.000 0.446 155 H N 0.081 119.177 119.070 0.043 0.000 2.548 155 H HA 0.189 4.745 4.556 -0.000 0.000 0.265 155 H C -0.205 175.156 175.328 0.054 0.000 0.969 155 H CA 0.012 56.089 56.048 0.048 0.000 1.155 155 H CB 0.392 30.184 29.762 0.050 0.000 1.394 155 H HN -0.123 nan 8.280 nan 0.000 0.570 156 R N 0.906 121.472 120.500 0.110 0.000 2.543 156 R HA 0.067 4.407 4.340 -0.000 0.000 0.277 156 R C -0.255 176.057 176.300 0.019 0.000 1.074 156 R CA -0.634 55.511 56.100 0.075 0.000 1.076 156 R CB 0.535 30.885 30.300 0.084 0.000 0.993 156 R HN 0.158 nan 8.270 nan 0.000 0.459 157 L N 2.638 123.862 121.223 0.001 0.000 2.452 157 L HA 0.096 4.436 4.340 -0.000 0.000 0.267 157 L C -0.339 176.549 176.870 0.029 0.000 1.188 157 L CA 0.300 55.134 54.840 -0.010 0.000 0.821 157 L CB 0.420 42.466 42.059 -0.022 0.000 1.102 157 L HN 0.541 nan 8.230 nan 0.000 0.470 158 N N 3.656 122.374 118.700 0.030 0.000 2.404 158 N HA 0.513 5.253 4.740 -0.000 0.000 0.297 158 N C -2.204 173.338 175.510 0.054 0.000 1.163 158 N CA -1.320 51.754 53.050 0.040 0.000 0.864 158 N CB 0.861 39.362 38.487 0.022 0.000 1.247 158 N HN 0.324 nan 8.380 nan 0.000 0.510 159 P HA -0.196 nan 4.420 nan 0.000 0.214 159 P C 0.824 178.067 177.300 -0.095 0.000 1.163 159 P CA 1.734 64.855 63.100 0.034 0.000 0.883 159 P CB 0.103 31.822 31.700 0.031 0.000 0.788 160 A N -0.131 122.644 122.820 -0.075 0.000 1.892 160 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 160 A C 2.161 179.707 177.584 -0.063 0.000 1.188 160 A CA 2.192 54.173 52.037 -0.093 0.000 0.631 160 A CB -1.613 17.357 19.000 -0.050 0.000 0.822 160 A HN 0.143 nan 8.150 nan 0.000 0.447 161 D N -0.397 119.995 120.400 -0.013 0.000 2.178 161 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 161 D C 2.204 178.541 176.300 0.062 0.000 0.980 161 D CA 1.252 55.264 54.000 0.021 0.000 0.842 161 D CB -0.061 40.749 40.800 0.016 0.000 0.948 161 D HN 0.465 nan 8.370 nan 0.000 0.472 162 A N 0.743 123.602 122.820 0.064 0.000 1.840 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 162 A C 2.543 180.187 177.584 0.099 0.000 1.198 162 A CA 0.924 53.072 52.037 0.185 0.000 0.608 162 A CB -0.853 18.350 19.000 0.339 0.000 0.839 162 A HN 0.092 nan 8.150 nan 0.000 0.443 163 V N 0.466 120.220 119.914 -0.267 0.000 2.278 163 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 163 V C 2.917 178.922 176.094 -0.149 0.000 1.062 163 V CA 2.149 64.182 62.300 -0.444 0.000 1.038 163 V CB -1.698 29.772 31.823 -0.589 0.000 0.646 163 V HN 0.658 nan 8.190 nan 0.000 0.447 164 A N 0.267 123.045 122.820 -0.069 0.000 1.873 164 A HA -0.258 4.062 4.320 -0.000 0.000 0.211 164 A C 2.026 179.644 177.584 0.057 0.000 1.218 164 A CA 2.134 54.169 52.037 -0.004 0.000 0.659 164 A CB -1.123 17.895 19.000 0.030 0.000 0.853 164 A HN 0.502 nan 8.150 nan 0.000 0.466 165 F N 0.805 120.752 119.950 -0.006 0.000 2.068 165 F HA -0.350 4.177 4.527 -0.000 0.000 0.289 165 F C 1.964 177.785 175.800 0.035 0.000 1.089 165 F CA 2.410 60.423 58.000 0.022 0.000 1.263 165 F CB -0.653 38.370 39.000 0.038 0.000 0.955 165 F HN 0.284 nan 8.300 nan 0.000 0.501 166 I N 0.076 120.619 120.570 -0.045 0.000 2.058 166 I HA -0.329 3.841 4.170 -0.000 0.000 0.235 166 I C 2.525 178.547 176.117 -0.159 0.000 1.053 166 I CA 2.022 63.235 61.300 -0.145 0.000 1.313 166 I CB -0.974 37.048 38.000 0.037 0.000 1.039 166 I HN 0.287 nan 8.210 nan 0.000 0.396 167 E N 0.780 120.919 120.200 -0.102 0.000 2.147 167 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 167 E C 1.922 178.471 176.600 -0.086 0.000 1.005 167 E CA 1.565 57.910 56.400 -0.092 0.000 0.810 167 E CB -0.097 29.547 29.700 -0.094 0.000 0.736 167 E HN 0.319 nan 8.360 nan 0.000 0.460 168 S N -0.438 115.199 115.700 -0.104 0.000 2.805 168 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 168 S C -0.553 173.987 174.600 -0.099 0.000 0.968 168 S CA 0.761 58.906 58.200 -0.092 0.000 0.976 168 S CB -0.247 62.907 63.200 -0.077 0.000 0.787 168 S HN 0.209 nan 8.310 nan 0.000 0.533 169 T N 1.708 116.220 114.554 -0.070 0.000 3.337 169 T HA 0.283 4.633 4.350 -0.000 0.000 0.321 169 T C -1.487 173.389 174.700 0.294 0.000 0.852 169 T CA -0.535 61.620 62.100 0.091 0.000 1.242 169 T CB 0.102 68.897 68.868 -0.123 0.000 0.979 169 T HN 0.211 nan 8.240 nan 0.000 0.508 170 Y N 0.897 121.137 120.300 -0.100 0.000 3.661 170 Y HA -0.156 4.394 4.550 -0.000 0.000 0.224 170 Y C 0.352 176.202 175.900 -0.084 0.000 1.342 170 Y CA 0.781 58.832 58.100 -0.081 0.000 1.723 170 Y CB -2.307 36.111 38.460 -0.070 0.000 1.546 170 Y HN 1.023 nan 8.280 nan 0.000 0.631 171 D N -3.986 116.416 120.400 0.004 0.000 2.995 171 D HA 0.528 5.168 4.640 -0.000 0.000 0.303 171 D C -1.006 175.260 176.300 -0.056 0.000 1.226 171 D CA -0.560 53.420 54.000 -0.033 0.000 0.727 171 D CB 0.414 41.190 40.800 -0.040 0.000 1.263 171 D HN -0.009 nan 8.370 nan 0.000 0.442 172 V N -0.322 119.555 119.914 -0.062 0.000 3.406 172 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 172 V C 1.113 177.163 176.094 -0.073 0.000 1.136 172 V CA -0.123 62.139 62.300 -0.064 0.000 1.011 172 V CB 1.126 32.916 31.823 -0.054 0.000 1.221 172 V HN 0.862 nan 8.190 nan 0.000 0.454 173 E N -0.182 119.974 120.200 -0.072 0.000 3.310 173 E HA 0.325 4.675 4.350 -0.000 0.000 0.428 173 E C 0.129 176.698 176.600 -0.052 0.000 0.365 173 E CA -0.469 55.880 56.400 -0.084 0.000 2.592 173 E CB -0.241 29.395 29.700 -0.106 0.000 2.230 173 E HN 0.202 nan 8.360 nan 0.000 0.451 174 V N 0.000 119.882 119.914 -0.053 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556