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 1ydg_1_G DATA FIRST_RESID 2 DATA SEQUENCE TAPVKLAIVF YSSTGTGYAM AQEAAEAGRA AGAEVRLLKV RETAPQDVID DATA SEQUENCE GQDAWKANIE AMKDVPEATP ADLEWAEAIV FSSPTRFGGA TSQMRAFIDT DATA SEQUENCE LGGLWSSGKL ANKTFSAMTS AQNVNGGQET TLQTLYMTAM HWGAVLTPPG DATA SEQUENCE YTDEVIFKSG GNPYGASVTA NGQPLLENDR ASIRHQVRRQ VELTAKLLEG DATA SEQUENCE GS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.009 0.000 1.109 2 T CA 0.000 62.105 62.100 0.007 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 A N 3.952 126.776 122.820 0.007 0.000 2.553 3 A HA 0.474 4.794 4.320 -0.000 0.000 0.258 3 A C -2.160 175.424 177.584 0.001 0.000 1.069 3 A CA -0.365 51.677 52.037 0.008 0.000 0.767 3 A CB -0.856 18.145 19.000 0.002 0.000 0.997 3 A HN 0.278 nan 8.150 nan 0.000 0.512 4 P HA 0.084 nan 4.420 nan 0.000 0.266 4 P C -0.089 177.197 177.300 -0.023 0.000 1.186 4 P CA -0.174 62.932 63.100 0.010 0.000 0.767 4 P CB 0.291 32.015 31.700 0.040 0.000 0.820 5 V N 3.695 123.591 119.914 -0.030 0.000 2.673 5 V HA -0.069 4.051 4.120 -0.000 0.000 0.303 5 V C 0.920 176.949 176.094 -0.109 0.000 1.046 5 V CA 0.548 62.806 62.300 -0.070 0.000 1.126 5 V CB -0.200 31.597 31.823 -0.043 0.000 0.934 5 V HN 0.440 nan 8.190 nan 0.000 0.487 6 K N 5.052 125.288 120.400 -0.273 0.000 2.263 6 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 6 K C -0.728 175.622 176.600 -0.417 0.000 1.089 6 K CA -0.453 55.486 56.287 -0.580 0.000 0.907 6 K CB 0.884 32.593 32.500 -1.318 0.000 1.148 6 K HN 0.431 nan 8.250 nan 0.000 0.470 7 L N 2.760 123.964 121.223 -0.031 0.000 2.298 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 7 L C -0.952 176.123 176.870 0.342 0.000 1.013 7 L CA -0.281 54.632 54.840 0.122 0.000 0.824 7 L CB 1.328 43.450 42.059 0.105 0.000 1.221 7 L HN 0.637 nan 8.230 nan 0.000 0.418 8 A N 6.424 129.446 122.820 0.337 0.000 2.276 8 A HA 0.723 5.042 4.320 -0.000 0.000 0.316 8 A C -0.566 177.182 177.584 0.274 0.000 1.229 8 A CA -0.394 51.867 52.037 0.373 0.000 0.851 8 A CB 0.249 19.508 19.000 0.431 0.000 1.165 8 A HN 0.718 nan 8.150 nan 0.000 0.513 9 I N 3.506 124.218 120.570 0.236 0.000 2.359 9 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 9 I C -0.733 175.532 176.117 0.247 0.000 1.018 9 I CA -0.449 60.983 61.300 0.220 0.000 1.173 9 I CB 1.595 39.693 38.000 0.164 0.000 1.326 9 I HN 0.294 nan 8.210 nan 0.000 0.462 10 V N 7.694 127.749 119.914 0.236 0.000 2.347 10 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 10 V C -0.380 175.732 176.094 0.030 0.000 1.021 10 V CA -0.566 61.750 62.300 0.027 0.000 0.847 10 V CB 0.931 32.679 31.823 -0.124 0.000 0.990 10 V HN 0.521 nan 8.190 nan 0.000 0.444 11 F N 4.603 124.481 119.950 -0.119 0.000 2.576 11 F HA 0.797 5.323 4.527 -0.000 0.000 0.313 11 F C -1.379 174.393 175.800 -0.047 0.000 1.078 11 F CA -1.435 56.527 58.000 -0.063 0.000 0.921 11 F CB 1.482 40.470 39.000 -0.020 0.000 1.232 11 F HN 0.444 nan 8.300 nan 0.000 0.459 12 Y N 1.851 122.111 120.300 -0.067 0.000 2.409 12 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 12 Y C -0.960 175.007 175.900 0.112 0.000 1.033 12 Y CA -0.794 57.239 58.100 -0.111 0.000 1.094 12 Y CB 1.872 40.265 38.460 -0.111 0.000 1.210 12 Y HN 0.921 nan 8.280 nan 0.000 0.456 13 S N 3.066 118.132 115.700 -1.056 0.000 2.572 13 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 13 S C -0.459 173.534 174.600 -1.013 0.000 1.150 13 S CA -0.417 57.355 58.200 -0.713 0.000 0.944 13 S CB 1.606 64.751 63.200 -0.093 0.000 1.071 13 S HN 0.826 nan 8.310 nan 0.000 0.479 14 S N 1.679 116.912 115.700 -0.779 0.000 2.357 14 S HA 0.037 4.507 4.470 -0.000 0.000 0.209 14 S C 1.581 175.858 174.600 -0.538 0.000 1.023 14 S CA 1.191 58.889 58.200 -0.836 0.000 0.933 14 S CB -0.166 62.315 63.200 -1.198 0.000 0.897 14 S HN 0.938 nan 8.310 nan 0.000 0.529 15 T N -1.457 112.864 114.554 -0.387 0.000 3.214 15 T HA 0.530 4.880 4.350 -0.000 0.000 0.264 15 T C 1.078 175.722 174.700 -0.092 0.000 1.012 15 T CA 0.687 62.676 62.100 -0.186 0.000 0.901 15 T CB 0.433 69.204 68.868 -0.161 0.000 1.070 15 T HN 0.580 nan 8.240 nan 0.000 0.561 16 G N 0.865 109.617 108.800 -0.079 0.000 2.234 16 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.235 16 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.235 16 G C 1.035 175.934 174.900 -0.002 0.000 0.997 16 G CA 0.415 45.529 45.100 0.023 0.000 0.623 16 G HN 0.516 nan 8.290 nan 0.000 0.514 17 T N 0.797 115.320 114.554 -0.051 0.000 2.708 17 T HA 0.053 4.402 4.350 -0.000 0.000 0.266 17 T C 2.468 177.128 174.700 -0.067 0.000 1.037 17 T CA 2.338 64.402 62.100 -0.060 0.000 1.146 17 T CB -0.611 68.220 68.868 -0.061 0.000 0.865 17 T HN 0.978 nan 8.240 nan 0.000 0.435 18 G N -0.180 108.589 108.800 -0.052 0.000 2.421 18 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 18 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 18 G C 1.383 176.193 174.900 -0.150 0.000 1.143 18 G CA 0.347 45.423 45.100 -0.040 0.000 0.784 18 G HN 0.460 nan 8.290 nan 0.000 0.541 19 Y N 2.212 122.332 120.300 -0.300 0.000 2.145 19 Y HA -0.024 4.526 4.550 -0.000 0.000 0.286 19 Y C 2.834 178.467 175.900 -0.445 0.000 1.145 19 Y CA 0.974 58.752 58.100 -0.538 0.000 1.148 19 Y CB -0.749 37.583 38.460 -0.214 0.000 0.981 19 Y HN 0.237 nan 8.280 nan 0.000 0.507 20 A N 0.193 122.816 122.820 -0.328 0.000 1.902 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 20 A C 2.402 179.818 177.584 -0.280 0.000 1.181 20 A CA 2.036 53.864 52.037 -0.349 0.000 0.623 20 A CB -0.819 18.056 19.000 -0.209 0.000 0.818 20 A HN 0.553 nan 8.150 nan 0.000 0.443 21 M N -0.513 118.959 119.600 -0.214 0.000 2.080 21 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 21 M C 2.561 178.744 176.300 -0.194 0.000 1.068 21 M CA 1.649 56.852 55.300 -0.161 0.000 1.109 21 M CB -0.473 32.063 32.600 -0.106 0.000 1.342 21 M HN 0.478 nan 8.290 nan 0.000 0.405 22 A N -0.079 122.559 122.820 -0.303 0.000 1.933 22 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 22 A C 1.982 179.403 177.584 -0.272 0.000 1.175 22 A CA 1.609 53.453 52.037 -0.322 0.000 0.628 22 A CB -0.700 17.868 19.000 -0.721 0.000 0.814 22 A HN 0.591 nan 8.150 nan 0.000 0.444 23 Q N -1.140 118.445 119.800 -0.359 0.000 2.079 23 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 23 Q C 2.102 177.996 176.000 -0.177 0.000 0.974 23 Q CA 1.495 57.131 55.803 -0.278 0.000 0.840 23 Q CB -0.162 28.331 28.738 -0.408 0.000 0.898 23 Q HN 0.704 nan 8.270 nan 0.000 0.430 24 E N 0.914 121.011 120.200 -0.173 0.000 2.085 24 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 24 E C 1.756 178.311 176.600 -0.075 0.000 0.994 24 E CA 1.485 57.819 56.400 -0.111 0.000 0.801 24 E CB -0.227 29.413 29.700 -0.100 0.000 0.743 24 E HN 0.355 nan 8.360 nan 0.000 0.453 25 A N 0.564 123.338 122.820 -0.077 0.000 1.898 25 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 25 A C 2.426 179.998 177.584 -0.020 0.000 1.181 25 A CA 2.023 54.035 52.037 -0.042 0.000 0.620 25 A CB -0.971 18.008 19.000 -0.035 0.000 0.819 25 A HN 0.374 nan 8.150 nan 0.000 0.442 26 A N -0.092 122.713 122.820 -0.025 0.000 1.902 26 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 26 A C 1.897 179.482 177.584 0.002 0.000 1.181 26 A CA 1.652 53.692 52.037 0.006 0.000 0.623 26 A CB -0.553 18.452 19.000 0.008 0.000 0.818 26 A HN 0.636 nan 8.150 nan 0.000 0.443 27 E N -0.165 120.022 120.200 -0.022 0.000 2.058 27 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 27 E C 2.306 178.902 176.600 -0.007 0.000 0.997 27 E CA 1.057 57.447 56.400 -0.018 0.000 0.801 27 E CB -0.320 29.359 29.700 -0.036 0.000 0.746 27 E HN 0.620 nan 8.360 nan 0.000 0.450 28 A N 1.166 123.980 122.820 -0.010 0.000 1.933 28 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 28 A C 2.416 180.004 177.584 0.007 0.000 1.175 28 A CA 1.717 53.753 52.037 -0.001 0.000 0.628 28 A CB -1.097 17.900 19.000 -0.005 0.000 0.814 28 A HN 0.365 nan 8.150 nan 0.000 0.444 29 G N -0.598 108.209 108.800 0.012 0.000 2.404 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 29 G C 1.782 176.701 174.900 0.030 0.000 1.174 29 G CA 0.838 45.953 45.100 0.024 0.000 0.780 29 G HN 0.559 nan 8.290 nan 0.000 0.537 30 R N 0.477 120.995 120.500 0.031 0.000 2.075 30 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 30 R C 3.036 179.350 176.300 0.023 0.000 1.126 30 R CA 1.050 57.170 56.100 0.032 0.000 0.963 30 R CB -0.393 29.925 30.300 0.029 0.000 0.858 30 R HN 0.337 nan 8.270 nan 0.000 0.435 31 A N 1.387 124.217 122.820 0.016 0.000 1.940 31 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 31 A C 2.268 179.861 177.584 0.016 0.000 1.176 31 A CA 1.783 53.828 52.037 0.013 0.000 0.631 31 A CB -0.565 18.441 19.000 0.010 0.000 0.814 31 A HN 0.402 nan 8.150 nan 0.000 0.446 32 A N -2.042 120.787 122.820 0.016 0.000 2.209 32 A HA 0.384 4.704 4.320 -0.000 0.000 0.212 32 A C 1.789 179.383 177.584 0.016 0.000 1.158 32 A CA 1.331 53.377 52.037 0.015 0.000 0.742 32 A CB -0.895 18.112 19.000 0.011 0.000 0.790 32 A HN 1.960 nan 8.150 nan 0.000 0.472 33 G N -2.491 106.322 108.800 0.021 0.000 2.144 33 G HA2 0.155 4.114 3.960 -0.000 0.000 0.218 33 G HA3 0.155 4.114 3.960 -0.000 0.000 0.218 33 G C 0.297 175.215 174.900 0.029 0.000 0.988 33 G CA 0.190 45.304 45.100 0.023 0.000 0.659 33 G HN 1.509 nan 8.290 nan 0.000 0.522 34 A N -0.103 122.737 122.820 0.035 0.000 2.316 34 A HA 0.703 5.022 4.320 -0.000 0.000 0.284 34 A C 0.409 178.041 177.584 0.080 0.000 1.115 34 A CA 0.324 52.388 52.037 0.045 0.000 0.812 34 A CB 0.623 19.648 19.000 0.042 0.000 1.064 34 A HN 0.679 nan 8.150 nan 0.000 0.489 35 E N 1.540 121.807 120.200 0.111 0.000 2.180 35 E HA 0.440 4.790 4.350 -0.000 0.000 0.283 35 E C -1.232 175.546 176.600 0.296 0.000 1.061 35 E CA -0.286 56.231 56.400 0.195 0.000 0.861 35 E CB 0.560 30.415 29.700 0.259 0.000 1.056 35 E HN 0.356 nan 8.360 nan 0.000 0.407 36 V N 5.833 125.888 119.914 0.234 0.000 2.459 36 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 36 V C -0.031 176.172 176.094 0.182 0.000 1.029 36 V CA -0.773 61.663 62.300 0.226 0.000 0.874 36 V CB 1.646 33.547 31.823 0.130 0.000 0.985 36 V HN 0.681 nan 8.190 nan 0.000 0.438 37 R N 3.583 124.206 120.500 0.205 0.000 2.310 37 R HA 0.538 4.878 4.340 -0.000 0.000 0.324 37 R C -1.183 175.187 176.300 0.117 0.000 0.955 37 R CA -0.820 55.318 56.100 0.063 0.000 0.830 37 R CB 1.871 32.115 30.300 -0.093 0.000 1.154 37 R HN 0.534 nan 8.270 nan 0.000 0.458 38 L N 5.520 126.804 121.223 0.102 0.000 2.257 38 L HA 0.440 4.779 4.340 -0.000 0.000 0.290 38 L C -1.355 175.619 176.870 0.174 0.000 1.044 38 L CA -0.029 54.911 54.840 0.168 0.000 0.810 38 L CB 0.716 42.870 42.059 0.159 0.000 1.193 38 L HN 0.510 nan 8.230 nan 0.000 0.425 39 L N 5.769 127.099 121.223 0.178 0.000 2.410 39 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 39 L C -0.588 176.104 176.870 -0.296 0.000 0.983 39 L CA -0.892 53.932 54.840 -0.027 0.000 0.822 39 L CB 1.905 43.912 42.059 -0.086 0.000 1.285 39 L HN 0.577 nan 8.230 nan 0.000 0.409 40 K N 1.692 121.788 120.400 -0.507 0.000 2.110 40 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 40 K C -0.792 175.428 176.600 -0.634 0.000 0.975 40 K CA -0.783 54.913 56.287 -0.986 0.000 0.895 40 K CB 2.115 34.120 32.500 -0.824 0.000 1.060 40 K HN 0.236 nan 8.250 nan 0.000 0.448 41 V N 4.058 123.615 119.914 -0.595 0.000 2.530 41 V HA 0.082 4.202 4.120 -0.000 0.000 0.282 41 V C 0.517 176.513 176.094 -0.163 0.000 1.048 41 V CA -0.764 61.308 62.300 -0.381 0.000 0.997 41 V CB 0.635 32.308 31.823 -0.250 0.000 0.987 41 V HN 0.882 nan 8.190 nan 0.000 0.477 42 R N 3.690 124.112 120.500 -0.130 0.000 2.537 42 R HA -0.011 4.329 4.340 -0.000 0.000 0.281 42 R C -0.165 176.144 176.300 0.014 0.000 0.988 42 R CA -0.145 55.925 56.100 -0.049 0.000 1.077 42 R CB -0.182 30.099 30.300 -0.031 0.000 0.932 42 R HN 0.749 nan 8.270 nan 0.000 0.409 43 E N 1.517 121.755 120.200 0.063 0.000 2.373 43 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 43 E C -0.439 176.191 176.600 0.049 0.000 1.032 43 E CA 0.274 56.756 56.400 0.137 0.000 0.889 43 E CB 0.882 30.686 29.700 0.173 0.000 0.984 43 E HN 0.660 nan 8.360 nan 0.000 0.425 44 T N 2.011 116.589 114.554 0.040 0.000 2.993 44 T HA 0.372 4.722 4.350 -0.000 0.000 0.260 44 T C 0.008 174.712 174.700 0.006 0.000 0.939 44 T CA 0.241 62.342 62.100 0.002 0.000 0.886 44 T CB 0.476 69.328 68.868 -0.027 0.000 1.209 44 T HN 0.594 nan 8.240 nan 0.000 0.518 45 A N 3.621 126.467 122.820 0.044 0.000 2.483 45 A HA 0.512 4.832 4.320 -0.000 0.000 0.238 45 A C -2.169 175.359 177.584 -0.095 0.000 1.070 45 A CA -0.937 51.109 52.037 0.015 0.000 0.770 45 A CB -0.267 18.796 19.000 0.104 0.000 1.008 45 A HN 0.135 nan 8.150 nan 0.000 0.497 46 P HA 0.080 nan 4.420 nan 0.000 0.269 46 P C 0.135 177.331 177.300 -0.174 0.000 1.209 46 P CA -0.032 63.008 63.100 -0.100 0.000 0.776 46 P CB 0.766 32.432 31.700 -0.057 0.000 0.876 47 Q N 2.166 121.874 119.800 -0.152 0.000 2.079 47 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 47 Q C 1.560 177.453 176.000 -0.178 0.000 0.974 47 Q CA 2.080 57.772 55.803 -0.185 0.000 0.840 47 Q CB -0.687 27.975 28.738 -0.127 0.000 0.898 47 Q HN 0.552 nan 8.270 nan 0.000 0.430 48 D N -1.061 119.268 120.400 -0.118 0.000 2.182 48 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 48 D C 1.634 177.877 176.300 -0.095 0.000 0.986 48 D CA 1.350 55.298 54.000 -0.087 0.000 0.847 48 D CB -0.278 40.492 40.800 -0.051 0.000 0.942 48 D HN 0.239 nan 8.370 nan 0.000 0.467 49 V N 1.549 121.388 119.914 -0.124 0.000 2.358 49 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 49 V C 2.785 178.730 176.094 -0.248 0.000 1.047 49 V CA 1.012 63.246 62.300 -0.110 0.000 1.035 49 V CB -0.426 31.354 31.823 -0.072 0.000 0.658 49 V HN 0.184 nan 8.190 nan 0.000 0.452 50 I N 0.462 120.708 120.570 -0.540 0.000 2.264 50 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 50 I C 2.164 178.097 176.117 -0.305 0.000 1.111 50 I CA 1.605 62.406 61.300 -0.831 0.000 1.382 50 I CB -0.482 36.986 38.000 -0.887 0.000 1.060 50 I HN 0.388 nan 8.210 nan 0.000 0.418 51 D N 0.765 121.056 120.400 -0.180 0.000 2.194 51 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 51 D C 2.189 178.483 176.300 -0.011 0.000 0.964 51 D CA 1.269 55.222 54.000 -0.078 0.000 0.846 51 D CB -0.424 40.333 40.800 -0.070 0.000 0.962 51 D HN 0.372 nan 8.370 nan 0.000 0.490 52 G N 0.296 109.100 108.800 0.006 0.000 2.479 52 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 52 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 52 G C 0.812 175.766 174.900 0.090 0.000 1.115 52 G CA 0.366 45.495 45.100 0.047 0.000 0.757 52 G HN 0.230 nan 8.290 nan 0.000 0.560 53 Q N 0.179 120.064 119.800 0.142 0.000 2.347 53 Q HA 0.197 4.537 4.340 -0.000 0.000 0.262 53 Q C -0.160 175.934 176.000 0.157 0.000 0.980 53 Q CA -0.636 55.279 55.803 0.186 0.000 0.867 53 Q CB 1.688 30.626 28.738 0.333 0.000 1.242 53 Q HN 0.061 nan 8.270 nan 0.000 0.453 54 D N 1.946 122.408 120.400 0.103 0.000 2.178 54 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 54 D C 1.641 178.002 176.300 0.102 0.000 0.974 54 D CA 1.063 55.112 54.000 0.082 0.000 0.841 54 D CB 0.191 41.022 40.800 0.053 0.000 0.953 54 D HN 0.662 nan 8.370 nan 0.000 0.478 55 A N 0.594 123.480 122.820 0.110 0.000 1.908 55 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 55 A C 2.102 179.779 177.584 0.155 0.000 1.181 55 A CA 1.123 53.218 52.037 0.096 0.000 0.627 55 A CB -0.990 18.043 19.000 0.055 0.000 0.818 55 A HN 0.321 nan 8.150 nan 0.000 0.445 56 W N 1.159 122.458 121.300 -0.002 0.000 2.354 56 W HA -0.121 4.539 4.660 -0.000 0.000 0.315 56 W C 2.046 178.558 176.519 -0.012 0.000 1.206 56 W CA 1.872 59.214 57.345 -0.005 0.000 1.290 56 W CB -0.534 28.931 29.460 0.009 0.000 1.152 56 W HN 0.368 nan 8.180 nan 0.000 0.489 57 K N -0.054 120.487 120.400 0.235 0.000 2.063 57 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 57 K C 2.154 178.804 176.600 0.083 0.000 1.048 57 K CA 1.741 58.083 56.287 0.091 0.000 0.928 57 K CB -0.757 31.762 32.500 0.032 0.000 0.713 57 K HN 0.086 nan 8.250 nan 0.000 0.442 58 A N 1.909 124.781 122.820 0.087 0.000 1.930 58 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 58 A C 1.988 179.606 177.584 0.057 0.000 1.175 58 A CA 1.824 53.897 52.037 0.060 0.000 0.627 58 A CB -0.593 18.440 19.000 0.056 0.000 0.815 58 A HN 0.328 nan 8.150 nan 0.000 0.443 59 N N 0.198 118.942 118.700 0.073 0.000 2.142 59 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 59 N C 1.462 176.961 175.510 -0.020 0.000 1.023 59 N CA 1.688 54.758 53.050 0.034 0.000 0.852 59 N CB -0.393 38.105 38.487 0.019 0.000 0.998 59 N HN 0.497 nan 8.380 nan 0.000 0.424 60 I N 0.201 120.796 120.570 0.042 0.000 2.208 60 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 60 I C 2.275 178.376 176.117 -0.027 0.000 1.097 60 I CA 1.207 62.513 61.300 0.009 0.000 1.363 60 I CB -0.349 37.685 38.000 0.058 0.000 1.051 60 I HN 0.253 nan 8.210 nan 0.000 0.413 61 E N 1.473 121.672 120.200 -0.003 0.000 2.038 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 61 E C 2.150 178.744 176.600 -0.011 0.000 1.000 61 E CA 1.902 58.300 56.400 -0.004 0.000 0.803 61 E CB -0.262 29.445 29.700 0.011 0.000 0.750 61 E HN 0.419 nan 8.360 nan 0.000 0.448 62 A N 0.050 122.868 122.820 -0.003 0.000 1.972 62 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 62 A C 2.199 179.747 177.584 -0.060 0.000 1.169 62 A CA 1.842 53.897 52.037 0.029 0.000 0.635 62 A CB -0.489 18.581 19.000 0.117 0.000 0.810 62 A HN 0.381 nan 8.150 nan 0.000 0.446 63 M N -0.134 119.322 119.600 -0.241 0.000 2.556 63 M HA -0.028 4.452 4.480 -0.000 0.000 0.245 63 M C 1.852 178.070 176.300 -0.136 0.000 1.128 63 M CA 0.967 56.052 55.300 -0.359 0.000 1.069 63 M CB -0.078 32.243 32.600 -0.465 0.000 1.469 63 M HN 0.569 nan 8.290 nan 0.000 0.494 64 K N 0.502 120.856 120.400 -0.077 0.000 2.228 64 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 64 K C 0.174 176.757 176.600 -0.029 0.000 1.045 64 K CA 2.141 58.401 56.287 -0.045 0.000 0.931 64 K CB -0.492 31.993 32.500 -0.026 0.000 0.727 64 K HN 0.296 nan 8.250 nan 0.000 0.458 65 D N 0.739 121.133 120.400 -0.009 0.000 2.339 65 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 65 D C -0.501 175.808 176.300 0.015 0.000 1.050 65 D CA 0.102 54.105 54.000 0.006 0.000 0.856 65 D CB 0.545 41.358 40.800 0.022 0.000 0.922 65 D HN -0.035 nan 8.370 nan 0.000 0.518 66 V N 2.472 122.393 119.914 0.011 0.000 2.488 66 V HA 0.212 4.332 4.120 -0.000 0.000 0.277 66 V C -1.907 174.177 176.094 -0.016 0.000 1.046 66 V CA -1.666 60.657 62.300 0.039 0.000 0.986 66 V CB 0.947 32.828 31.823 0.097 0.000 0.989 66 V HN -0.026 nan 8.190 nan 0.000 0.475 67 P HA 0.126 nan 4.420 nan 0.000 0.269 67 P C -0.328 176.914 177.300 -0.096 0.000 1.215 67 P CA -0.239 62.829 63.100 -0.052 0.000 0.780 67 P CB 0.606 32.275 31.700 -0.052 0.000 0.898 68 E N 1.200 121.336 120.200 -0.105 0.000 2.283 68 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 68 E C -0.639 175.868 176.600 -0.155 0.000 1.027 68 E CA -0.924 55.387 56.400 -0.148 0.000 0.843 68 E CB 0.623 30.258 29.700 -0.108 0.000 1.062 68 E HN 0.462 nan 8.360 nan 0.000 0.401 69 A N 3.536 126.192 122.820 -0.272 0.000 2.450 69 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 69 A C 0.113 177.656 177.584 -0.067 0.000 1.096 69 A CA 0.059 51.920 52.037 -0.293 0.000 0.778 69 A CB 0.301 18.848 19.000 -0.754 0.000 1.031 69 A HN 0.689 nan 8.150 nan 0.000 0.494 70 T N 0.152 114.780 114.554 0.124 0.000 2.930 70 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 70 T C -2.281 172.609 174.700 0.317 0.000 1.052 70 T CA -1.797 60.449 62.100 0.244 0.000 1.017 70 T CB 1.605 70.534 68.868 0.102 0.000 1.137 70 T HN 0.200 nan 8.240 nan 0.000 0.511 71 P HA -0.100 nan 4.420 nan 0.000 0.216 71 P C 1.699 179.063 177.300 0.106 0.000 1.154 71 P CA 1.778 64.930 63.100 0.087 0.000 0.865 71 P CB -0.327 31.375 31.700 0.004 0.000 0.789 72 A N -0.194 122.687 122.820 0.101 0.000 1.978 72 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 72 A C 2.011 179.695 177.584 0.166 0.000 1.170 72 A CA 2.043 54.143 52.037 0.104 0.000 0.636 72 A CB -1.300 17.739 19.000 0.066 0.000 0.810 72 A HN 0.145 nan 8.150 nan 0.000 0.448 73 D N 0.115 120.619 120.400 0.174 0.000 2.117 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 73 D C 2.000 178.537 176.300 0.394 0.000 0.987 73 D CA 1.220 55.362 54.000 0.237 0.000 0.829 73 D CB -0.265 40.633 40.800 0.163 0.000 0.961 73 D HN 0.485 nan 8.370 nan 0.000 0.460 74 L N 0.718 122.125 121.223 0.306 0.000 2.056 74 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 74 L C 2.550 179.519 176.870 0.165 0.000 1.078 74 L CA 0.895 55.886 54.840 0.252 0.000 0.749 74 L CB -0.504 41.658 42.059 0.172 0.000 0.901 74 L HN 0.014 nan 8.230 nan 0.000 0.433 75 E N 0.040 120.321 120.200 0.135 0.000 2.097 75 E HA -0.306 4.043 4.350 -0.000 0.000 0.196 75 E C 2.097 178.790 176.600 0.155 0.000 1.000 75 E CA 1.941 58.403 56.400 0.104 0.000 0.804 75 E CB -0.259 29.494 29.700 0.089 0.000 0.740 75 E HN 0.482 nan 8.360 nan 0.000 0.454 76 W N 1.446 122.769 121.300 0.038 0.000 2.355 76 W HA 0.025 4.685 4.660 -0.000 0.000 0.309 76 W C 0.639 177.188 176.519 0.050 0.000 1.206 76 W CA 1.199 58.568 57.345 0.041 0.000 1.284 76 W CB -0.445 29.042 29.460 0.045 0.000 1.145 76 W HN 0.052 nan 8.180 nan 0.000 0.502 77 A N 1.125 123.987 122.820 0.071 0.000 2.445 77 A HA 0.095 4.415 4.320 -0.000 0.000 0.242 77 A C 0.744 178.202 177.584 -0.210 0.000 1.075 77 A CA 0.459 52.362 52.037 -0.222 0.000 0.777 77 A CB 0.285 19.390 19.000 0.175 0.000 1.013 77 A HN 0.513 nan 8.150 nan 0.000 0.493 78 E N 0.372 120.411 120.200 -0.269 0.000 2.447 78 E HA 0.324 4.673 4.350 -0.000 0.000 0.204 78 E C 0.269 176.844 176.600 -0.043 0.000 0.977 78 E CA 0.644 56.961 56.400 -0.137 0.000 0.950 78 E CB 0.611 30.209 29.700 -0.171 0.000 0.975 78 E HN 0.728 nan 8.360 nan 0.000 0.496 79 A N 1.420 124.222 122.820 -0.029 0.000 2.359 79 A HA 0.640 4.960 4.320 -0.000 0.000 0.303 79 A C -0.927 176.710 177.584 0.088 0.000 1.066 79 A CA -0.533 51.524 52.037 0.033 0.000 0.730 79 A CB 0.756 19.762 19.000 0.010 0.000 1.211 79 A HN 0.070 nan 8.150 nan 0.000 0.439 80 I N 2.308 122.950 120.570 0.120 0.000 2.465 80 I HA 0.500 4.669 4.170 -0.000 0.000 0.291 80 I C -0.864 175.252 176.117 -0.002 0.000 1.014 80 I CA -0.967 60.435 61.300 0.170 0.000 1.093 80 I CB 2.257 40.438 38.000 0.301 0.000 1.267 80 I HN 0.325 nan 8.210 nan 0.000 0.431 81 V N 6.057 126.011 119.914 0.067 0.000 2.487 81 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 81 V C -0.715 175.524 176.094 0.242 0.000 1.028 81 V CA -0.580 61.689 62.300 -0.051 0.000 0.860 81 V CB 1.725 33.547 31.823 -0.002 0.000 0.991 81 V HN 0.336 nan 8.190 nan 0.000 0.427 82 F N 2.332 122.145 119.950 -0.228 0.000 2.443 82 F HA 0.710 5.237 4.527 -0.000 0.000 0.335 82 F C 0.519 176.308 175.800 -0.019 0.000 1.104 82 F CA -0.960 57.039 58.000 -0.001 0.000 1.013 82 F CB 2.034 41.122 39.000 0.147 0.000 1.136 82 F HN 0.432 nan 8.300 nan 0.000 0.470 83 S N 2.137 117.960 115.700 0.206 0.000 2.594 83 S HA 0.643 5.112 4.470 -0.000 0.000 0.296 83 S C -0.983 173.711 174.600 0.156 0.000 1.124 83 S CA -0.329 57.961 58.200 0.150 0.000 1.011 83 S CB 1.152 64.435 63.200 0.139 0.000 1.016 83 S HN 0.697 nan 8.310 nan 0.000 0.485 84 S N 4.826 120.606 115.700 0.134 0.000 2.549 84 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 84 S C -3.067 171.597 174.600 0.107 0.000 1.109 84 S CA -1.489 56.800 58.200 0.149 0.000 0.905 84 S CB 1.483 64.762 63.200 0.131 0.000 1.081 84 S HN 0.486 nan 8.310 nan 0.000 0.477 85 P HA 0.180 nan 4.420 nan 0.000 0.272 85 P C -0.422 176.893 177.300 0.025 0.000 1.223 85 P CA -0.094 63.033 63.100 0.044 0.000 0.784 85 P CB 0.304 32.020 31.700 0.027 0.000 0.923 86 T N 1.884 116.432 114.554 -0.010 0.000 2.907 86 T HA 0.313 4.662 4.350 -0.000 0.000 0.298 86 T C -0.181 174.466 174.700 -0.089 0.000 1.017 86 T CA -0.171 61.914 62.100 -0.024 0.000 1.118 86 T CB -0.219 68.638 68.868 -0.019 0.000 0.948 86 T HN 0.255 nan 8.240 nan 0.000 0.531 87 R N 3.405 123.852 120.500 -0.087 0.000 2.468 87 R HA 0.399 4.739 4.340 -0.000 0.000 0.302 87 R C -0.638 175.612 176.300 -0.082 0.000 1.041 87 R CA -0.576 55.394 56.100 -0.216 0.000 0.899 87 R CB -0.010 30.223 30.300 -0.111 0.000 1.167 87 R HN 0.742 nan 8.270 nan 0.000 0.483 88 F N 3.036 122.994 119.950 0.013 0.000 3.048 88 F HA -0.246 4.281 4.527 -0.000 0.000 0.269 88 F C 1.355 177.162 175.800 0.012 0.000 0.960 88 F CA 1.409 59.416 58.000 0.012 0.000 0.909 88 F CB -1.598 37.407 39.000 0.009 0.000 0.837 88 F HN 0.960 nan 8.300 nan 0.000 0.768 89 G N -1.550 107.314 108.800 0.107 0.000 2.179 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.260 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.260 89 G C 0.657 175.597 174.900 0.068 0.000 0.977 89 G CA 0.146 45.294 45.100 0.080 0.000 0.641 89 G HN 1.429 nan 8.290 nan 0.000 0.533 90 G N -0.759 108.088 108.800 0.078 0.000 2.932 90 G HA2 0.873 4.833 3.960 -0.000 0.000 0.283 90 G HA3 0.873 4.833 3.960 -0.000 0.000 0.283 90 G C 0.252 175.181 174.900 0.049 0.000 1.336 90 G CA 0.181 45.317 45.100 0.060 0.000 1.056 90 G HN 1.407 nan 8.290 nan 0.000 0.522 91 A N -0.390 122.458 122.820 0.047 0.000 2.313 91 A HA 0.620 4.940 4.320 -0.000 0.000 0.261 91 A C 1.150 178.748 177.584 0.023 0.000 1.090 91 A CA 0.407 52.472 52.037 0.047 0.000 0.807 91 A CB -0.276 18.765 19.000 0.068 0.000 1.055 91 A HN 1.463 nan 8.150 nan 0.000 0.492 92 T N -0.538 114.015 114.554 -0.001 0.000 2.855 92 T HA 0.249 4.599 4.350 -0.000 0.000 0.314 92 T C 1.406 176.055 174.700 -0.085 0.000 1.077 92 T CA 0.114 62.174 62.100 -0.067 0.000 1.095 92 T CB 0.528 69.285 68.868 -0.185 0.000 0.987 92 T HN 1.250 nan 8.240 nan 0.000 0.546 93 S N 1.696 117.347 115.700 -0.082 0.000 2.387 93 S HA -0.286 4.184 4.470 -0.000 0.000 0.230 93 S C 1.919 176.447 174.600 -0.119 0.000 1.035 93 S CA 1.267 59.426 58.200 -0.068 0.000 1.014 93 S CB -0.758 62.419 63.200 -0.037 0.000 0.836 93 S HN 0.776 nan 8.310 nan 0.000 0.466 94 Q N 0.648 120.290 119.800 -0.263 0.000 2.061 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 94 Q C 2.257 178.157 176.000 -0.167 0.000 0.984 94 Q CA 1.814 57.430 55.803 -0.312 0.000 0.846 94 Q CB -0.506 27.777 28.738 -0.758 0.000 0.902 94 Q HN 0.634 nan 8.270 nan 0.000 0.421 95 M N 0.095 119.603 119.600 -0.153 0.000 2.117 95 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 95 M C 1.468 177.807 176.300 0.066 0.000 1.065 95 M CA 1.613 56.901 55.300 -0.020 0.000 1.114 95 M CB 0.028 32.630 32.600 0.004 0.000 1.361 95 M HN -0.077 nan 8.290 nan 0.000 0.408 96 R N 0.477 120.994 120.500 0.028 0.000 2.105 96 R HA -0.004 4.336 4.340 -0.000 0.000 0.239 96 R C 2.277 178.593 176.300 0.027 0.000 1.135 96 R CA 1.603 57.724 56.100 0.035 0.000 0.967 96 R CB -1.897 28.406 30.300 0.005 0.000 0.861 96 R HN 0.578 nan 8.270 nan 0.000 0.442 97 A N 0.603 123.434 122.820 0.019 0.000 1.877 97 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 97 A C 2.073 179.692 177.584 0.059 0.000 1.186 97 A CA 1.272 53.322 52.037 0.021 0.000 0.620 97 A CB -0.717 18.288 19.000 0.008 0.000 0.822 97 A HN 0.309 nan 8.150 nan 0.000 0.443 98 F N 0.677 120.597 119.950 -0.049 0.000 2.126 98 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 98 F C 1.903 177.717 175.800 0.023 0.000 1.096 98 F CA 1.599 59.576 58.000 -0.039 0.000 1.255 98 F CB -0.334 38.607 39.000 -0.097 0.000 0.997 98 F HN 0.187 nan 8.300 nan 0.000 0.479 99 I N 0.344 120.853 120.570 -0.102 0.000 2.226 99 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 99 I C 1.807 177.869 176.117 -0.091 0.000 1.100 99 I CA 1.660 62.929 61.300 -0.051 0.000 1.374 99 I CB -0.585 37.526 38.000 0.185 0.000 1.057 99 I HN 0.054 nan 8.210 nan 0.000 0.413 100 D N 0.085 120.444 120.400 -0.068 0.000 2.263 100 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 100 D C 2.048 178.298 176.300 -0.083 0.000 0.971 100 D CA 1.589 55.550 54.000 -0.065 0.000 0.867 100 D CB -0.303 40.472 40.800 -0.042 0.000 0.929 100 D HN 0.399 nan 8.370 nan 0.000 0.492 101 T N -2.062 112.412 114.554 -0.133 0.000 3.194 101 T HA 0.075 4.425 4.350 -0.000 0.000 0.251 101 T C 1.463 176.069 174.700 -0.157 0.000 1.132 101 T CA 0.035 62.062 62.100 -0.121 0.000 1.028 101 T CB -0.359 68.451 68.868 -0.097 0.000 0.976 101 T HN 0.125 nan 8.240 nan 0.000 0.535 102 L N 0.276 121.387 121.223 -0.187 0.000 2.653 102 L HA 0.420 4.760 4.340 -0.000 0.000 0.231 102 L C 2.535 179.373 176.870 -0.054 0.000 1.153 102 L CA -0.029 54.694 54.840 -0.195 0.000 0.933 102 L CB -0.313 41.547 42.059 -0.331 0.000 1.175 102 L HN 0.408 nan 8.230 nan 0.000 0.473 103 G N 0.625 109.433 108.800 0.013 0.000 2.418 103 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 103 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 103 G C 1.550 176.568 174.900 0.197 0.000 1.158 103 G CA 0.831 46.021 45.100 0.151 0.000 0.771 103 G HN 0.448 nan 8.290 nan 0.000 0.545 104 G N 0.647 109.495 108.800 0.080 0.000 2.418 104 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 104 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 104 G C 1.734 176.648 174.900 0.024 0.000 1.158 104 G CA 0.928 46.055 45.100 0.046 0.000 0.771 104 G HN 0.337 nan 8.290 nan 0.000 0.545 105 L N -0.548 120.678 121.223 0.004 0.000 2.046 105 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 105 L C 2.422 179.288 176.870 -0.007 0.000 1.077 105 L CA 1.528 56.349 54.840 -0.032 0.000 0.747 105 L CB -0.688 41.316 42.059 -0.092 0.000 0.896 105 L HN 0.512 nan 8.230 nan 0.000 0.432 106 W N -0.336 120.873 121.300 -0.152 0.000 2.358 106 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 106 W C 2.567 179.070 176.519 -0.026 0.000 1.208 106 W CA 1.773 59.063 57.345 -0.092 0.000 1.274 106 W CB -0.498 28.942 29.460 -0.033 0.000 1.138 106 W HN 0.039 nan 8.180 nan 0.000 0.515 107 S N 0.009 115.619 115.700 -0.150 0.000 2.419 107 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 107 S C 1.631 176.056 174.600 -0.291 0.000 1.019 107 S CA 1.625 59.616 58.200 -0.348 0.000 0.982 107 S CB -0.475 62.664 63.200 -0.102 0.000 0.789 107 S HN 0.297 nan 8.310 nan 0.000 0.490 108 S N -0.084 115.505 115.700 -0.184 0.000 2.577 108 S HA 0.376 4.846 4.470 -0.000 0.000 0.219 108 S C 1.352 175.868 174.600 -0.139 0.000 0.962 108 S CA 0.331 58.449 58.200 -0.137 0.000 0.921 108 S CB 0.435 63.587 63.200 -0.079 0.000 0.789 108 S HN 0.666 nan 8.310 nan 0.000 0.497 109 G N 2.097 110.782 108.800 -0.192 0.000 2.179 109 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 109 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 109 G C 0.485 175.347 174.900 -0.063 0.000 1.010 109 G CA 0.588 45.609 45.100 -0.132 0.000 0.736 109 G HN 0.484 nan 8.290 nan 0.000 0.513 110 K N -0.842 119.521 120.400 -0.063 0.000 2.410 110 K HA 0.527 4.847 4.320 -0.000 0.000 0.200 110 K C 1.875 178.448 176.600 -0.045 0.000 1.023 110 K CA -0.038 56.224 56.287 -0.042 0.000 1.149 110 K CB 0.108 32.583 32.500 -0.040 0.000 0.859 110 K HN 0.463 nan 8.250 nan 0.000 0.514 111 L N -0.229 120.969 121.223 -0.041 0.000 2.731 111 L HA 0.314 4.654 4.340 -0.000 0.000 0.240 111 L C 0.501 177.417 176.870 0.076 0.000 1.120 111 L CA -0.440 54.370 54.840 -0.050 0.000 0.913 111 L CB 0.433 42.338 42.059 -0.257 0.000 1.213 111 L HN 0.018 nan 8.230 nan 0.000 0.515 112 A N 0.441 123.309 122.820 0.079 0.000 2.498 112 A HA 0.169 4.489 4.320 -0.000 0.000 0.239 112 A C 0.810 178.438 177.584 0.074 0.000 1.068 112 A CA 0.173 52.269 52.037 0.098 0.000 0.766 112 A CB 0.024 19.061 19.000 0.062 0.000 1.003 112 A HN 0.572 nan 8.150 nan 0.000 0.497 113 N N -0.916 117.835 118.700 0.084 0.000 2.936 113 N HA -0.143 4.596 4.740 -0.000 0.000 0.236 113 N C -0.450 175.099 175.510 0.065 0.000 0.930 113 N CA 1.800 54.888 53.050 0.063 0.000 0.966 113 N CB -1.427 37.082 38.487 0.036 0.000 1.090 113 N HN 0.831 nan 8.380 nan 0.000 0.592 114 K N 1.605 122.058 120.400 0.090 0.000 2.270 114 K HA 0.259 4.579 4.320 -0.000 0.000 0.276 114 K C 0.935 177.619 176.600 0.139 0.000 1.023 114 K CA 0.029 56.373 56.287 0.095 0.000 0.955 114 K CB 0.615 33.181 32.500 0.109 0.000 0.975 114 K HN 0.214 nan 8.250 nan 0.000 0.471 115 T N -0.476 114.149 114.554 0.117 0.000 2.913 115 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 115 T C -0.504 174.329 174.700 0.222 0.000 1.029 115 T CA -0.564 61.622 62.100 0.142 0.000 1.104 115 T CB 0.298 69.215 68.868 0.082 0.000 0.964 115 T HN 0.453 nan 8.240 nan 0.000 0.532 116 F N 1.983 121.973 119.950 0.065 0.000 2.574 116 F HA 0.578 5.105 4.527 -0.000 0.000 0.313 116 F C -0.483 175.370 175.800 0.088 0.000 1.130 116 F CA -0.321 57.701 58.000 0.037 0.000 0.936 116 F CB 1.941 40.936 39.000 -0.008 0.000 1.219 116 F HN 1.046 nan 8.300 nan 0.000 0.445 117 S N 4.399 119.734 115.700 -0.609 0.000 2.618 117 S HA 0.984 5.454 4.470 -0.000 0.000 0.277 117 S C -1.368 172.718 174.600 -0.858 0.000 1.138 117 S CA -0.438 57.502 58.200 -0.433 0.000 0.844 117 S CB 1.672 64.834 63.200 -0.063 0.000 1.127 117 S HN 1.260 nan 8.310 nan 0.000 0.474 118 A N 1.508 124.000 122.820 -0.545 0.000 2.423 118 A HA 0.929 5.248 4.320 -0.000 0.000 0.304 118 A C -0.789 176.740 177.584 -0.091 0.000 1.104 118 A CA -1.018 50.785 52.037 -0.389 0.000 0.757 118 A CB 1.384 20.091 19.000 -0.488 0.000 1.313 118 A HN 0.918 nan 8.150 nan 0.000 0.423 119 M N 0.304 119.888 119.600 -0.027 0.000 2.575 119 M HA 0.640 5.120 4.480 -0.000 0.000 0.284 119 M C -0.458 175.867 176.300 0.041 0.000 1.253 119 M CA -0.466 54.845 55.300 0.019 0.000 0.861 119 M CB 2.516 35.121 32.600 0.008 0.000 1.733 119 M HN 0.756 nan 8.290 nan 0.000 0.462 120 T N 0.344 114.923 114.554 0.041 0.000 2.787 120 T HA 0.817 5.167 4.350 -0.000 0.000 0.297 120 T C -1.833 172.881 174.700 0.023 0.000 1.221 120 T CA -0.490 61.636 62.100 0.043 0.000 1.006 120 T CB 1.804 70.705 68.868 0.054 0.000 1.328 120 T HN 0.877 nan 8.240 nan 0.000 0.509 121 S N 0.558 116.267 115.700 0.015 0.000 2.543 121 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 121 S C -1.054 173.535 174.600 -0.018 0.000 1.148 121 S CA -0.634 57.563 58.200 -0.006 0.000 0.914 121 S CB 1.393 64.581 63.200 -0.020 0.000 1.096 121 S HN 1.334 nan 8.310 nan 0.000 0.471 122 A N 1.963 124.770 122.820 -0.023 0.000 2.520 122 A HA 0.639 4.958 4.320 -0.000 0.000 0.298 122 A C 0.489 178.053 177.584 -0.034 0.000 1.051 122 A CA -0.769 51.248 52.037 -0.033 0.000 0.690 122 A CB 1.316 20.304 19.000 -0.019 0.000 1.281 122 A HN 0.813 nan 8.150 nan 0.000 0.402 123 Q N 0.616 120.388 119.800 -0.047 0.000 2.112 123 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 123 Q C 0.122 176.109 176.000 -0.022 0.000 0.987 123 Q CA 1.232 57.013 55.803 -0.038 0.000 0.858 123 Q CB 0.003 28.714 28.738 -0.045 0.000 0.905 123 Q HN 0.711 nan 8.270 nan 0.000 0.420 124 N N -0.146 118.543 118.700 -0.018 0.000 2.421 124 N HA 0.060 4.800 4.740 -0.000 0.000 0.285 124 N C 0.742 176.254 175.510 0.003 0.000 1.027 124 N CA -0.121 52.926 53.050 -0.004 0.000 0.918 124 N CB 2.075 40.562 38.487 0.001 0.000 1.152 124 N HN -0.101 nan 8.380 nan 0.000 0.485 125 V N 3.267 123.186 119.914 0.008 0.000 2.324 125 V HA -0.252 3.867 4.120 -0.000 0.000 0.250 125 V C 0.913 177.020 176.094 0.022 0.000 1.060 125 V CA 1.775 64.083 62.300 0.013 0.000 1.042 125 V CB -0.405 31.427 31.823 0.014 0.000 0.650 125 V HN 0.669 nan 8.190 nan 0.000 0.450 126 N N -0.171 118.544 118.700 0.025 0.000 2.380 126 N HA 0.261 5.001 4.740 -0.000 0.000 0.255 126 N C 0.966 176.497 175.510 0.034 0.000 1.158 126 N CA 0.346 53.416 53.050 0.034 0.000 0.878 126 N CB 0.662 39.170 38.487 0.035 0.000 1.138 126 N HN 0.400 nan 8.380 nan 0.000 0.509 127 G N -0.165 108.650 108.800 0.025 0.000 3.474 127 G HA2 0.366 4.326 3.960 -0.000 0.000 0.269 127 G HA3 0.366 4.326 3.960 -0.000 0.000 0.269 127 G C 1.051 175.965 174.900 0.023 0.000 1.339 127 G CA 0.002 45.114 45.100 0.019 0.000 1.258 127 G HN 0.344 nan 8.290 nan 0.000 0.560 128 G N -0.532 108.291 108.800 0.039 0.000 2.175 128 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 128 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 128 G C 1.069 175.998 174.900 0.048 0.000 0.982 128 G CA 0.568 45.696 45.100 0.046 0.000 0.641 128 G HN 0.523 nan 8.290 nan 0.000 0.527 129 Q N 0.033 119.862 119.800 0.048 0.000 2.029 129 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 129 Q C 2.349 178.404 176.000 0.091 0.000 0.999 129 Q CA 2.217 58.056 55.803 0.060 0.000 0.857 129 Q CB -0.235 28.537 28.738 0.056 0.000 0.926 129 Q HN 0.790 nan 8.270 nan 0.000 0.415 130 E N -0.273 119.999 120.200 0.120 0.000 2.085 130 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 130 E C 2.177 178.811 176.600 0.056 0.000 0.994 130 E CA 1.722 58.226 56.400 0.174 0.000 0.801 130 E CB -0.196 29.657 29.700 0.255 0.000 0.743 130 E HN 0.547 nan 8.360 nan 0.000 0.453 131 T N -1.201 113.377 114.554 0.041 0.000 2.788 131 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 131 T C 2.071 176.784 174.700 0.023 0.000 1.044 131 T CA 1.591 63.698 62.100 0.012 0.000 1.139 131 T CB -0.613 68.270 68.868 0.026 0.000 0.867 131 T HN -0.014 nan 8.240 nan 0.000 0.454 132 T N 2.397 116.978 114.554 0.045 0.000 2.746 132 T HA 0.090 4.439 4.350 -0.000 0.000 0.267 132 T C 1.894 176.630 174.700 0.060 0.000 1.039 132 T CA 1.245 63.376 62.100 0.051 0.000 1.142 132 T CB -0.507 68.393 68.868 0.053 0.000 0.866 132 T HN 0.307 nan 8.240 nan 0.000 0.444 133 L N 0.765 122.038 121.223 0.083 0.000 2.056 133 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 133 L C 2.941 179.915 176.870 0.174 0.000 1.078 133 L CA 1.390 56.309 54.840 0.132 0.000 0.749 133 L CB -0.603 41.598 42.059 0.237 0.000 0.901 133 L HN 0.320 nan 8.230 nan 0.000 0.433 134 Q N 0.108 119.945 119.800 0.062 0.000 2.061 134 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 134 Q C 2.157 178.182 176.000 0.041 0.000 0.984 134 Q CA 2.710 58.519 55.803 0.011 0.000 0.846 134 Q CB -0.107 28.559 28.738 -0.120 0.000 0.902 134 Q HN 0.624 nan 8.270 nan 0.000 0.421 135 T N -1.215 113.348 114.554 0.015 0.000 2.867 135 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 135 T C 1.899 176.579 174.700 -0.034 0.000 1.057 135 T CA 1.106 63.199 62.100 -0.011 0.000 1.136 135 T CB -0.309 68.557 68.868 -0.004 0.000 0.874 135 T HN 0.284 nan 8.240 nan 0.000 0.466 136 L N -1.146 120.076 121.223 -0.002 0.000 2.072 136 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 136 L C 2.683 179.444 176.870 -0.181 0.000 1.079 136 L CA 1.268 56.096 54.840 -0.020 0.000 0.752 136 L CB -0.588 41.532 42.059 0.102 0.000 0.906 136 L HN 0.173 nan 8.230 nan 0.000 0.436 137 Y N -0.885 119.425 120.300 0.017 0.000 2.181 137 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 137 Y C 2.668 178.417 175.900 -0.253 0.000 1.146 137 Y CA 1.088 59.141 58.100 -0.079 0.000 1.164 137 Y CB -0.327 38.138 38.460 0.008 0.000 0.982 137 Y HN 0.085 nan 8.280 nan 0.000 0.515 138 M N -0.701 118.876 119.600 -0.038 0.000 2.108 138 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 138 M C 2.134 178.331 176.300 -0.173 0.000 1.066 138 M CA 1.695 56.946 55.300 -0.081 0.000 1.107 138 M CB -1.737 30.837 32.600 -0.043 0.000 1.356 138 M HN 0.171 nan 8.290 nan 0.000 0.406 139 T N 1.292 115.639 114.554 -0.344 0.000 2.684 139 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 139 T C 1.837 175.881 174.700 -1.093 0.000 1.036 139 T CA 1.920 63.652 62.100 -0.614 0.000 1.148 139 T CB -0.382 68.148 68.868 -0.563 0.000 0.863 139 T HN 0.516 nan 8.240 nan 0.000 0.436 140 A N 1.185 123.207 122.820 -1.331 0.000 2.024 140 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 140 A C 2.296 179.465 177.584 -0.692 0.000 1.164 140 A CA 1.465 52.563 52.037 -1.566 0.000 0.643 140 A CB -0.690 17.216 19.000 -1.822 0.000 0.806 140 A HN 0.506 nan 8.150 nan 0.000 0.451 141 M N -1.462 117.897 119.600 -0.402 0.000 2.175 141 M HA -0.133 4.346 4.480 -0.000 0.000 0.264 141 M C 1.951 178.180 176.300 -0.118 0.000 1.063 141 M CA 1.268 56.459 55.300 -0.182 0.000 1.119 141 M CB -0.743 31.771 32.600 -0.143 0.000 1.377 141 M HN 0.525 nan 8.290 nan 0.000 0.415 142 H N -1.085 117.840 119.070 -0.242 0.000 2.457 142 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 142 H C 1.533 177.032 175.328 0.285 0.000 1.092 142 H CA 1.252 57.264 56.048 -0.059 0.000 1.309 142 H CB -0.031 29.576 29.762 -0.259 0.000 1.382 142 H HN 0.532 nan 8.280 nan 0.000 0.535 143 W N 0.207 121.597 121.300 0.150 0.000 2.937 143 W HA 0.187 4.847 4.660 -0.000 0.000 0.245 143 W C 1.495 178.092 176.519 0.131 0.000 1.306 143 W CA 0.823 58.290 57.345 0.204 0.000 1.470 143 W CB -0.685 28.805 29.460 0.050 0.000 1.132 143 W HN 0.247 nan 8.180 nan 0.000 0.675 144 G N 0.587 109.541 108.800 0.257 0.000 2.221 144 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.265 144 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.265 144 G C 0.568 175.554 174.900 0.144 0.000 1.041 144 G CA 0.015 45.206 45.100 0.150 0.000 0.807 144 G HN 0.477 nan 8.290 nan 0.000 0.502 145 A N -0.963 121.947 122.820 0.150 0.000 2.366 145 A HA 0.648 4.968 4.320 -0.000 0.000 0.249 145 A C 0.667 178.314 177.584 0.106 0.000 1.084 145 A CA 0.282 52.407 52.037 0.147 0.000 0.794 145 A CB 0.947 20.022 19.000 0.125 0.000 1.034 145 A HN 1.195 nan 8.150 nan 0.000 0.491 146 V N 3.335 123.325 119.914 0.126 0.000 2.334 146 V HA 0.199 4.319 4.120 -0.000 0.000 0.267 146 V C 0.007 176.189 176.094 0.147 0.000 1.040 146 V CA -0.073 62.289 62.300 0.104 0.000 0.866 146 V CB 0.261 32.131 31.823 0.079 0.000 1.019 146 V HN 0.624 nan 8.190 nan 0.000 0.468 147 L N 5.162 126.470 121.223 0.142 0.000 2.319 147 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 147 L C 0.697 177.643 176.870 0.128 0.000 1.099 147 L CA -0.095 54.876 54.840 0.217 0.000 0.828 147 L CB 1.032 43.209 42.059 0.197 0.000 1.150 147 L HN 0.734 nan 8.230 nan 0.000 0.442 148 T N -0.144 114.505 114.554 0.159 0.000 3.514 148 T HA 0.347 4.697 4.350 -0.000 0.000 0.259 148 T C -2.183 172.554 174.700 0.061 0.000 1.466 148 T CA -1.597 60.546 62.100 0.072 0.000 1.562 148 T CB 0.331 69.227 68.868 0.047 0.000 0.924 148 T HN 0.306 nan 8.240 nan 0.000 0.678 149 P HA 0.251 nan 4.420 nan 0.000 0.272 149 P C -1.861 175.420 177.300 -0.033 0.000 1.230 149 P CA -1.240 61.864 63.100 0.006 0.000 0.788 149 P CB 0.995 32.605 31.700 -0.149 0.000 0.949 150 P HA -0.083 nan 4.420 nan 0.000 0.221 150 P C 1.071 178.328 177.300 -0.071 0.000 1.150 150 P CA 1.395 64.456 63.100 -0.065 0.000 0.800 150 P CB -0.361 31.309 31.700 -0.049 0.000 0.787 151 G N 0.634 109.336 108.800 -0.164 0.000 2.574 151 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.282 151 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.282 151 G C -0.495 174.156 174.900 -0.416 0.000 1.257 151 G CA 0.196 45.160 45.100 -0.227 0.000 0.956 151 G HN 0.283 nan 8.290 nan 0.000 0.560 152 Y N 1.488 121.703 120.300 -0.142 0.000 2.764 152 Y HA 0.417 4.967 4.550 -0.000 0.000 0.350 152 Y C 2.159 178.040 175.900 -0.032 0.000 0.982 152 Y CA 0.531 58.488 58.100 -0.238 0.000 1.431 152 Y CB 0.317 38.514 38.460 -0.438 0.000 1.326 152 Y HN 0.675 nan 8.280 nan 0.000 0.550 153 T N -4.151 110.480 114.554 0.128 0.000 3.129 153 T HA 0.094 4.444 4.350 -0.000 0.000 0.251 153 T C 0.112 174.849 174.700 0.061 0.000 1.117 153 T CA 0.230 62.438 62.100 0.180 0.000 1.034 153 T CB 0.085 69.100 68.868 0.244 0.000 0.968 153 T HN 0.260 nan 8.240 nan 0.000 0.526 154 D N -0.489 119.845 120.400 -0.109 0.000 2.661 154 D HA 0.356 4.995 4.640 -0.000 0.000 0.228 154 D C 0.664 176.986 176.300 0.038 0.000 1.183 154 D CA -0.558 53.295 54.000 -0.244 0.000 0.844 154 D CB 1.873 42.167 40.800 -0.844 0.000 1.555 154 D HN -0.114 nan 8.370 nan 0.000 0.453 155 E N 1.167 121.419 120.200 0.085 0.000 2.209 155 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 155 E C 1.626 178.329 176.600 0.172 0.000 0.993 155 E CA 1.136 57.657 56.400 0.202 0.000 0.819 155 E CB -0.367 29.365 29.700 0.053 0.000 0.745 155 E HN 0.261 nan 8.360 nan 0.000 0.477 156 V N 0.328 120.263 119.914 0.034 0.000 2.380 156 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 156 V C 2.040 178.161 176.094 0.045 0.000 1.063 156 V CA 1.747 64.060 62.300 0.022 0.000 1.055 156 V CB -0.377 31.430 31.823 -0.027 0.000 0.657 156 V HN 0.335 nan 8.190 nan 0.000 0.455 157 I N -0.610 119.971 120.570 0.019 0.000 2.142 157 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 157 I C 2.398 178.508 176.117 -0.012 0.000 1.078 157 I CA 1.932 63.195 61.300 -0.061 0.000 1.343 157 I CB -1.640 36.233 38.000 -0.213 0.000 1.046 157 I HN 0.296 nan 8.210 nan 0.000 0.405 158 F N 1.492 121.496 119.950 0.090 0.000 2.115 158 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 158 F C 2.551 178.379 175.800 0.047 0.000 1.092 158 F CA 1.723 59.785 58.000 0.102 0.000 1.245 158 F CB -0.641 38.400 39.000 0.067 0.000 0.995 158 F HN 0.082 nan 8.300 nan 0.000 0.481 159 K N -0.457 120.067 120.400 0.206 0.000 2.103 159 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 159 K C 1.727 178.368 176.600 0.069 0.000 1.052 159 K CA 1.428 57.783 56.287 0.112 0.000 0.945 159 K CB -0.281 32.265 32.500 0.075 0.000 0.722 159 K HN 0.231 nan 8.250 nan 0.000 0.443 160 S N -0.785 114.945 115.700 0.049 0.000 2.618 160 S HA 0.244 4.714 4.470 -0.000 0.000 0.242 160 S C 0.944 175.552 174.600 0.013 0.000 0.972 160 S CA 0.136 58.350 58.200 0.022 0.000 1.004 160 S CB 0.403 63.607 63.200 0.007 0.000 0.778 160 S HN 0.443 nan 8.310 nan 0.000 0.459 161 G N 0.095 108.913 108.800 0.031 0.000 2.218 161 G HA2 0.059 4.019 3.960 -0.000 0.000 0.216 161 G HA3 0.059 4.019 3.960 -0.000 0.000 0.216 161 G C 0.851 175.761 174.900 0.017 0.000 0.994 161 G CA -0.116 44.999 45.100 0.025 0.000 0.637 161 G HN 1.883 nan 8.290 nan 0.000 0.505 162 G N -0.118 108.676 108.800 -0.011 0.000 2.392 162 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.290 162 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.290 162 G C -0.259 174.511 174.900 -0.216 0.000 1.032 162 G CA 0.664 45.722 45.100 -0.070 0.000 1.269 162 G HN 1.264 nan 8.290 nan 0.000 0.511 163 N N 1.481 120.009 118.700 -0.288 0.000 2.609 163 N HA 0.387 5.127 4.740 -0.000 0.000 0.234 163 N C -0.631 174.578 175.510 -0.502 0.000 1.001 163 N CA -2.119 50.732 53.050 -0.330 0.000 0.926 163 N CB 1.705 40.112 38.487 -0.133 0.000 1.130 163 N HN 0.193 nan 8.380 nan 0.000 0.510 164 P HA -0.066 nan 4.420 nan 0.000 0.229 164 P C 0.711 177.780 177.300 -0.385 0.000 1.160 164 P CA 0.922 63.557 63.100 -0.775 0.000 0.777 164 P CB 0.102 31.250 31.700 -0.920 0.000 0.814 165 Y N 0.319 120.530 120.300 -0.149 0.000 2.373 165 Y HA 0.233 4.782 4.550 -0.000 0.000 0.293 165 Y C 1.622 177.577 175.900 0.091 0.000 1.129 165 Y CA 0.211 58.281 58.100 -0.050 0.000 1.226 165 Y CB -0.083 38.394 38.460 0.028 0.000 1.000 165 Y HN 0.042 nan 8.280 nan 0.000 0.549 166 G N -0.843 108.040 108.800 0.139 0.000 2.347 166 G HA2 0.380 4.340 3.960 -0.000 0.000 0.303 166 G HA3 0.380 4.340 3.960 -0.000 0.000 0.303 166 G C -1.590 173.334 174.900 0.040 0.000 1.481 166 G CA -0.799 44.369 45.100 0.114 0.000 0.914 166 G HN 0.224 nan 8.290 nan 0.000 0.638 167 A N 0.252 123.082 122.820 0.018 0.000 2.548 167 A HA 0.574 4.894 4.320 -0.000 0.000 0.247 167 A C 0.976 178.569 177.584 0.014 0.000 1.067 167 A CA 1.128 53.166 52.037 0.001 0.000 0.757 167 A CB -0.262 18.735 19.000 -0.005 0.000 0.996 167 A HN 2.283 nan 8.150 nan 0.000 0.504 168 S N 1.665 117.369 115.700 0.007 0.000 2.594 168 S HA 0.662 5.132 4.470 -0.000 0.000 0.296 168 S C -0.881 173.721 174.600 0.002 0.000 1.124 168 S CA -0.670 57.539 58.200 0.015 0.000 1.011 168 S CB 1.495 64.716 63.200 0.034 0.000 1.016 168 S HN 0.809 nan 8.310 nan 0.000 0.485 169 V N 2.652 122.566 119.914 -0.001 0.000 2.604 169 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 169 V C -0.058 176.030 176.094 -0.011 0.000 1.043 169 V CA -0.570 61.724 62.300 -0.011 0.000 0.888 169 V CB 2.204 34.014 31.823 -0.021 0.000 0.995 169 V HN 1.018 nan 8.190 nan 0.000 0.429 170 T N 4.540 119.087 114.554 -0.011 0.000 2.747 170 T HA 0.447 4.796 4.350 -0.000 0.000 0.301 170 T C 0.340 175.027 174.700 -0.020 0.000 0.952 170 T CA -0.076 62.016 62.100 -0.013 0.000 0.983 170 T CB 0.828 69.692 68.868 -0.006 0.000 0.930 170 T HN 0.873 nan 8.240 nan 0.000 0.494 171 A N 4.745 127.549 122.820 -0.028 0.000 2.410 171 A HA 0.445 4.765 4.320 -0.000 0.000 0.292 171 A C 0.593 178.158 177.584 -0.032 0.000 1.232 171 A CA -0.741 51.275 52.037 -0.036 0.000 0.893 171 A CB -0.357 18.613 19.000 -0.051 0.000 1.131 171 A HN 0.820 nan 8.150 nan 0.000 0.530 172 N N 1.893 120.578 118.700 -0.026 0.000 2.651 172 N HA 0.369 5.108 4.740 -0.000 0.000 0.277 172 N C 0.623 176.124 175.510 -0.017 0.000 1.787 172 N CA 0.235 53.273 53.050 -0.019 0.000 0.818 172 N CB 0.078 38.557 38.487 -0.013 0.000 1.316 172 N HN 1.161 nan 8.380 nan 0.000 0.503 173 G N 0.605 109.393 108.800 -0.020 0.000 4.754 173 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.222 173 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.222 173 G C 0.033 174.923 174.900 -0.017 0.000 1.377 173 G CA 0.502 45.593 45.100 -0.015 0.000 0.942 173 G HN 0.619 nan 8.290 nan 0.000 0.671 174 Q N 3.147 122.938 119.800 -0.016 0.000 2.386 174 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 174 Q C -1.307 174.680 176.000 -0.023 0.000 1.050 174 Q CA -0.284 55.509 55.803 -0.017 0.000 0.918 174 Q CB 0.406 29.136 28.738 -0.014 0.000 1.266 174 Q HN 0.611 nan 8.270 nan 0.000 0.423 175 P HA 0.073 nan 4.420 nan 0.000 0.275 175 P C -0.801 176.478 177.300 -0.036 0.000 1.266 175 P CA -0.671 62.408 63.100 -0.034 0.000 0.793 175 P CB 0.580 32.259 31.700 -0.035 0.000 1.074 176 L N 0.044 121.240 121.223 -0.046 0.000 2.601 176 L HA -0.028 4.312 4.340 -0.000 0.000 0.277 176 L C 0.853 177.702 176.870 -0.034 0.000 1.219 176 L CA 0.755 55.569 54.840 -0.045 0.000 0.915 176 L CB -1.172 40.851 42.059 -0.060 0.000 1.160 176 L HN 0.244 nan 8.230 nan 0.000 0.494 177 L N 2.615 123.823 121.223 -0.026 0.000 2.472 177 L HA 0.071 4.410 4.340 -0.000 0.000 0.260 177 L C 1.541 178.400 176.870 -0.019 0.000 1.209 177 L CA -0.203 54.626 54.840 -0.019 0.000 0.817 177 L CB 0.431 42.483 42.059 -0.012 0.000 1.106 177 L HN 0.649 nan 8.230 nan 0.000 0.479 178 E N 0.900 121.092 120.200 -0.014 0.000 2.150 178 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 178 E C 1.511 178.107 176.600 -0.007 0.000 0.985 178 E CA 1.361 57.754 56.400 -0.013 0.000 0.814 178 E CB 0.058 29.752 29.700 -0.010 0.000 0.752 178 E HN 0.528 nan 8.360 nan 0.000 0.466 179 N N 1.108 119.806 118.700 -0.002 0.000 2.166 179 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 179 N C 1.094 176.605 175.510 0.001 0.000 1.019 179 N CA 1.382 54.434 53.050 0.004 0.000 0.856 179 N CB -0.315 38.179 38.487 0.011 0.000 0.993 179 N HN 0.286 nan 8.380 nan 0.000 0.426 180 D N 0.742 121.137 120.400 -0.007 0.000 2.097 180 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 180 D C 2.037 178.328 176.300 -0.015 0.000 0.989 180 D CA 0.860 54.853 54.000 -0.013 0.000 0.827 180 D CB -0.142 40.645 40.800 -0.021 0.000 0.966 180 D HN 0.291 nan 8.370 nan 0.000 0.456 181 R N 0.828 121.316 120.500 -0.021 0.000 2.083 181 R HA -0.060 4.279 4.340 -0.000 0.000 0.237 181 R C 2.359 178.655 176.300 -0.008 0.000 1.137 181 R CA 1.315 57.400 56.100 -0.025 0.000 0.951 181 R CB -0.355 29.926 30.300 -0.031 0.000 0.851 181 R HN 0.103 nan 8.270 nan 0.000 0.434 182 A N 1.230 124.051 122.820 0.002 0.000 1.902 182 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 182 A C 2.288 179.897 177.584 0.041 0.000 1.181 182 A CA 1.948 53.995 52.037 0.018 0.000 0.623 182 A CB -0.615 18.392 19.000 0.012 0.000 0.818 182 A HN 0.465 nan 8.150 nan 0.000 0.443 183 S N 0.145 115.864 115.700 0.031 0.000 2.368 183 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 183 S C 1.889 176.519 174.600 0.050 0.000 1.030 183 S CA 1.429 59.657 58.200 0.047 0.000 0.999 183 S CB -0.781 62.426 63.200 0.013 0.000 0.844 183 S HN 0.472 nan 8.310 nan 0.000 0.459 184 I N 1.771 122.351 120.570 0.017 0.000 2.179 184 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 184 I C 3.127 179.248 176.117 0.006 0.000 1.088 184 I CA 1.428 62.728 61.300 -0.001 0.000 1.357 184 I CB -0.344 37.643 38.000 -0.023 0.000 1.051 184 I HN 0.261 nan 8.210 nan 0.000 0.409 185 R N -0.430 120.082 120.500 0.021 0.000 2.081 185 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 185 R C 2.413 178.744 176.300 0.052 0.000 1.131 185 R CA 1.833 57.949 56.100 0.026 0.000 0.960 185 R CB -0.708 29.610 30.300 0.030 0.000 0.856 185 R HN 0.419 nan 8.270 nan 0.000 0.436 186 H N 1.075 120.139 119.070 -0.010 0.000 2.319 186 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 186 H C 2.181 177.504 175.328 -0.007 0.000 1.092 186 H CA 2.217 58.262 56.048 -0.005 0.000 1.302 186 H CB -0.170 29.590 29.762 -0.005 0.000 1.373 186 H HN 0.209 nan 8.280 nan 0.000 0.497 187 Q N -0.133 119.572 119.800 -0.158 0.000 2.061 187 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 187 Q C 2.220 178.126 176.000 -0.156 0.000 0.984 187 Q CA 2.444 58.131 55.803 -0.194 0.000 0.846 187 Q CB -0.080 28.616 28.738 -0.071 0.000 0.902 187 Q HN 0.425 nan 8.270 nan 0.000 0.421 188 V N 0.670 120.530 119.914 -0.090 0.000 2.379 188 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 188 V C 2.501 178.559 176.094 -0.060 0.000 1.044 188 V CA 1.977 64.243 62.300 -0.057 0.000 1.036 188 V CB -0.777 31.030 31.823 -0.027 0.000 0.664 188 V HN 0.396 nan 8.190 nan 0.000 0.453 189 R N 0.489 120.951 120.500 -0.062 0.000 2.080 189 R HA -0.232 4.107 4.340 -0.000 0.000 0.236 189 R C 2.533 178.790 176.300 -0.071 0.000 1.137 189 R CA 2.212 58.287 56.100 -0.042 0.000 0.943 189 R CB -0.357 29.941 30.300 -0.003 0.000 0.846 189 R HN 0.415 nan 8.270 nan 0.000 0.431 190 R N 0.417 120.818 120.500 -0.165 0.000 2.096 190 R HA -0.243 4.096 4.340 -0.000 0.000 0.240 190 R C 2.440 178.685 176.300 -0.092 0.000 1.139 190 R CA 2.314 58.315 56.100 -0.166 0.000 0.952 190 R CB -0.292 29.796 30.300 -0.353 0.000 0.854 190 R HN 0.435 nan 8.270 nan 0.000 0.436 191 Q N -0.132 119.615 119.800 -0.088 0.000 2.079 191 Q HA -0.117 4.222 4.340 -0.000 0.000 0.200 191 Q C 1.973 177.959 176.000 -0.023 0.000 0.974 191 Q CA 1.760 57.538 55.803 -0.042 0.000 0.840 191 Q CB 0.124 28.840 28.738 -0.036 0.000 0.898 191 Q HN 0.297 nan 8.270 nan 0.000 0.430 192 V N 1.276 121.176 119.914 -0.024 0.000 2.343 192 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 192 V C 1.961 178.048 176.094 -0.011 0.000 1.051 192 V CA 2.239 64.531 62.300 -0.012 0.000 1.036 192 V CB -0.526 31.294 31.823 -0.006 0.000 0.654 192 V HN 0.422 nan 8.190 nan 0.000 0.451 193 E N -0.030 120.162 120.200 -0.013 0.000 2.072 193 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 193 E C 2.243 178.841 176.600 -0.004 0.000 0.985 193 E CA 1.208 57.605 56.400 -0.006 0.000 0.801 193 E CB -0.214 29.485 29.700 -0.002 0.000 0.750 193 E HN 0.491 nan 8.360 nan 0.000 0.452 194 L N 0.732 121.951 121.223 -0.006 0.000 2.046 194 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 194 L C 2.558 179.430 176.870 0.003 0.000 1.077 194 L CA 1.273 56.114 54.840 0.001 0.000 0.747 194 L CB -0.598 41.462 42.059 0.002 0.000 0.896 194 L HN 0.179 nan 8.230 nan 0.000 0.432 195 T N -0.164 114.390 114.554 -0.000 0.000 2.746 195 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 195 T C 2.039 176.733 174.700 -0.010 0.000 1.039 195 T CA 1.256 63.354 62.100 -0.003 0.000 1.142 195 T CB -0.280 68.583 68.868 -0.008 0.000 0.866 195 T HN 0.444 nan 8.240 nan 0.000 0.444 196 A N 1.821 124.635 122.820 -0.010 0.000 1.908 196 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 196 A C 2.276 179.857 177.584 -0.006 0.000 1.181 196 A CA 1.735 53.766 52.037 -0.010 0.000 0.627 196 A CB -0.490 18.506 19.000 -0.006 0.000 0.818 196 A HN 0.459 nan 8.150 nan 0.000 0.445 197 K N -0.563 119.837 120.400 -0.001 0.000 2.057 197 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 197 K C 1.876 178.477 176.600 0.001 0.000 1.049 197 K CA 1.450 57.738 56.287 0.002 0.000 0.931 197 K CB -0.383 32.120 32.500 0.005 0.000 0.714 197 K HN 0.461 nan 8.250 nan 0.000 0.440 198 L N 0.764 121.988 121.223 0.001 0.000 2.046 198 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 198 L C 2.250 179.118 176.870 -0.003 0.000 1.077 198 L CA 1.179 56.021 54.840 0.002 0.000 0.747 198 L CB -0.347 41.716 42.059 0.006 0.000 0.896 198 L HN 0.176 nan 8.230 nan 0.000 0.432 199 L N -0.904 120.314 121.223 -0.009 0.000 2.109 199 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 199 L C 2.460 179.324 176.870 -0.011 0.000 1.086 199 L CA 1.126 55.957 54.840 -0.015 0.000 0.760 199 L CB -0.499 41.544 42.059 -0.026 0.000 0.910 199 L HN 0.252 nan 8.230 nan 0.000 0.437 200 E N 0.216 120.412 120.200 -0.008 0.000 2.110 200 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 200 E C 2.224 178.822 176.600 -0.002 0.000 0.988 200 E CA 1.082 57.480 56.400 -0.004 0.000 0.804 200 E CB -0.266 29.433 29.700 -0.002 0.000 0.745 200 E HN 0.543 nan 8.360 nan 0.000 0.458 201 G N 0.332 109.131 108.800 -0.001 0.000 2.448 201 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 201 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 201 G C 1.461 176.360 174.900 -0.000 0.000 1.135 201 G CA 0.595 45.695 45.100 0.000 0.000 0.784 201 G HN 0.362 nan 8.290 nan 0.000 0.543 202 G N -0.973 107.826 108.800 -0.002 0.000 2.551 202 G HA2 0.339 4.299 3.960 -0.000 0.000 0.216 202 G HA3 0.339 4.299 3.960 -0.000 0.000 0.216 202 G C 0.559 175.457 174.900 -0.004 0.000 1.137 202 G CA 1.035 46.133 45.100 -0.003 0.000 0.798 202 G HN 0.522 nan 8.290 nan 0.000 0.536 203 S N 0.000 115.697 115.700 -0.004 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517