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 1bev_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVA QLTLGNSTIT TQEAANICVA YGCWPAKLSD TDATSVDKPT DATA SEQUENCE EPGVSADRFY TLRSKPWQAD SKGWYWKLPD ALNNTGMFGQ NAQFHYLYRG DATA SEQUENCE GWAVHVQCNA TKFHQGTLLV LAIPEHQIAT QEQPAFDRTM PGSEGGTFQE DATA SEQUENCE PFWLEDGTSL GNSLIYPHQW INLRTNNSAT LILPYVNAIP MDSAIRHSNW DATA SEQUENCE TLAIIPVAPL KYAAETTPLV PITVTIAPME TEYNGLRRAI ASNQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.602 176.600 0.004 0.000 1.382 5 E CA 0.000 56.403 56.400 0.004 0.000 0.976 5 E CB 0.000 29.703 29.700 0.005 0.000 0.812 6 A N -2.346 120.477 122.820 0.005 0.000 2.564 6 A HA 0.607 4.927 4.320 0.000 0.000 0.296 6 A C 0.247 177.835 177.584 0.006 0.000 0.924 6 A CA 0.074 52.113 52.037 0.005 0.000 0.715 6 A CB -0.297 18.706 19.000 0.005 0.000 1.137 6 A HN 1.769 nan 8.150 nan 0.000 0.376 7 C N 0.829 120.132 119.300 0.006 0.000 3.543 7 C HA 0.827 5.287 4.460 0.000 0.000 0.281 7 C C 0.790 175.785 174.990 0.010 0.000 2.362 7 C CA 0.416 59.439 59.018 0.008 0.000 1.649 7 C CB -0.353 27.391 27.740 0.007 0.000 3.429 7 C HN 2.445 nan 8.230 nan 0.000 0.407 8 G N -1.513 107.293 108.800 0.010 0.000 2.193 8 G HA2 0.720 4.680 3.960 0.000 0.000 0.305 8 G HA3 0.720 4.680 3.960 0.000 0.000 0.305 8 G C -0.854 174.052 174.900 0.010 0.000 1.427 8 G CA 0.770 45.877 45.100 0.011 0.000 1.137 8 G HN 1.817 nan 8.290 nan 0.000 0.576 9 Y N -0.705 119.602 120.300 0.012 0.000 2.772 9 Y HA 0.695 5.245 4.550 0.000 0.000 0.113 9 Y C 2.261 178.168 175.900 0.012 0.000 0.956 9 Y CA 1.375 59.481 58.100 0.011 0.000 1.867 9 Y CB -0.469 37.996 38.460 0.009 0.000 1.210 9 Y HN 1.522 nan 8.280 nan 0.000 0.207 10 S N 0.032 115.739 115.700 0.012 0.000 2.575 10 S HA 0.205 4.675 4.470 0.000 0.000 0.215 10 S C 0.916 175.525 174.600 0.015 0.000 0.966 10 S CA 0.906 59.113 58.200 0.012 0.000 0.911 10 S CB -0.217 62.989 63.200 0.010 0.000 0.780 10 S HN 0.535 nan 8.310 nan 0.000 0.514 11 D N 0.947 121.358 120.400 0.018 0.000 2.355 11 D HA 0.051 4.691 4.640 0.000 0.000 0.218 11 D C 1.797 178.112 176.300 0.025 0.000 1.004 11 D CA 0.150 54.163 54.000 0.022 0.000 0.880 11 D CB 0.147 40.961 40.800 0.023 0.000 0.911 11 D HN 0.446 nan 8.370 nan 0.000 0.528 12 R N -0.186 120.327 120.500 0.022 0.000 2.161 12 R HA 0.077 4.417 4.340 0.000 0.000 0.213 12 R C 0.544 176.858 176.300 0.024 0.000 1.055 12 R CA 0.329 56.444 56.100 0.024 0.000 0.996 12 R CB 0.619 30.931 30.300 0.021 0.000 0.901 12 R HN -0.045 nan 8.270 nan 0.000 0.456 13 V N 0.779 120.704 119.914 0.019 0.000 2.532 13 V HA 0.641 4.761 4.120 0.000 0.000 0.295 13 V C -0.221 175.881 176.094 0.012 0.000 1.041 13 V CA -0.614 61.695 62.300 0.014 0.000 0.926 13 V CB 1.561 33.390 31.823 0.009 0.000 0.992 13 V HN 0.259 nan 8.190 nan 0.000 0.457 14 A N 4.052 126.875 122.820 0.004 0.000 2.589 14 A HA 0.806 5.126 4.320 0.000 0.000 0.296 14 A C -1.161 176.403 177.584 -0.033 0.000 1.062 14 A CA -0.616 51.419 52.037 -0.003 0.000 0.686 14 A CB 2.024 21.030 19.000 0.010 0.000 1.282 14 A HN 0.743 nan 8.150 nan 0.000 0.404 15 Q N 1.282 121.065 119.800 -0.028 0.000 2.274 15 Q HA 0.660 5.000 4.340 0.000 0.000 0.268 15 Q C -2.210 173.780 176.000 -0.017 0.000 1.015 15 Q CA -0.548 55.228 55.803 -0.045 0.000 0.775 15 Q CB 1.362 30.083 28.738 -0.028 0.000 1.256 15 Q HN 0.692 nan 8.270 nan 0.000 0.442 16 L N 2.661 123.863 121.223 -0.034 0.000 2.333 16 L HA 0.623 4.963 4.340 0.000 0.000 0.280 16 L C -0.513 176.445 176.870 0.146 0.000 1.004 16 L CA -0.503 54.384 54.840 0.079 0.000 0.820 16 L CB 2.247 44.383 42.059 0.128 0.000 1.247 16 L HN 0.536 nan 8.230 nan 0.000 0.416 17 T N 4.445 119.090 114.554 0.151 0.000 2.815 17 T HA 0.665 5.015 4.350 0.000 0.000 0.289 17 T C -0.556 174.202 174.700 0.097 0.000 1.000 17 T CA -0.304 61.875 62.100 0.132 0.000 0.958 17 T CB 0.863 69.765 68.868 0.057 0.000 0.944 17 T HN 0.320 nan 8.240 nan 0.000 0.442 18 L N 2.963 124.228 121.223 0.070 0.000 2.406 18 L HA 0.601 4.941 4.340 0.000 0.000 0.272 18 L C 1.063 177.886 176.870 -0.079 0.000 0.980 18 L CA -0.390 54.397 54.840 -0.089 0.000 0.831 18 L CB 1.492 43.326 42.059 -0.375 0.000 1.253 18 L HN 0.927 nan 8.230 nan 0.000 0.406 19 G N 3.544 112.308 108.800 -0.060 0.000 2.622 19 G HA2 -0.411 3.549 3.960 0.000 0.000 0.307 19 G HA3 -0.411 3.549 3.960 0.000 0.000 0.307 19 G C 0.442 175.328 174.900 -0.023 0.000 1.226 19 G CA 0.706 45.778 45.100 -0.047 0.000 0.997 19 G HN 0.922 nan 8.290 nan 0.000 0.551 20 N N 1.052 119.737 118.700 -0.026 0.000 2.279 20 N HA 0.338 5.078 4.740 0.000 0.000 0.226 20 N C 0.286 175.799 175.510 0.005 0.000 1.126 20 N CA 0.917 53.962 53.050 -0.008 0.000 0.846 20 N CB 0.225 38.706 38.487 -0.009 0.000 1.050 20 N HN 1.246 nan 8.380 nan 0.000 0.502 21 S N -0.864 114.854 115.700 0.030 0.000 2.521 21 S HA 0.676 5.146 4.470 0.000 0.000 0.295 21 S C -0.404 174.282 174.600 0.145 0.000 1.098 21 S CA -0.651 57.600 58.200 0.086 0.000 0.999 21 S CB 1.908 65.193 63.200 0.143 0.000 1.034 21 S HN 0.287 nan 8.310 nan 0.000 0.483 22 T N 0.768 115.358 114.554 0.059 0.000 2.886 22 T HA 0.720 5.070 4.350 0.000 0.000 0.292 22 T C -0.753 173.874 174.700 -0.121 0.000 1.012 22 T CA -0.799 61.311 62.100 0.016 0.000 0.982 22 T CB 0.672 69.540 68.868 0.001 0.000 1.018 22 T HN 0.687 nan 8.240 nan 0.000 0.451 23 I N 3.445 123.868 120.570 -0.245 0.000 2.474 23 I HA 0.562 4.732 4.170 0.000 0.000 0.294 23 I C 0.450 176.397 176.117 -0.284 0.000 1.005 23 I CA -0.838 60.223 61.300 -0.398 0.000 1.113 23 I CB 2.418 39.925 38.000 -0.821 0.000 1.289 23 I HN 0.978 nan 8.210 nan 0.000 0.436 24 T N 0.839 115.264 114.554 -0.216 0.000 2.916 24 T HA 0.682 5.032 4.350 0.000 0.000 0.292 24 T C -0.597 174.047 174.700 -0.094 0.000 1.055 24 T CA -0.733 61.288 62.100 -0.132 0.000 1.009 24 T CB 2.212 71.037 68.868 -0.072 0.000 1.118 24 T HN 0.612 nan 8.240 nan 0.000 0.497 25 T N 0.672 115.200 114.554 -0.042 0.000 3.041 25 T HA 0.351 4.701 4.350 0.000 0.000 0.321 25 T C -0.205 174.505 174.700 0.016 0.000 1.184 25 T CA -0.549 61.561 62.100 0.018 0.000 1.050 25 T CB 1.930 70.854 68.868 0.094 0.000 1.159 25 T HN 0.710 nan 8.240 nan 0.000 0.469 26 Q N 1.933 121.745 119.800 0.020 0.000 2.282 26 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 26 Q C -0.305 175.709 176.000 0.024 0.000 0.878 26 Q CA 0.314 56.128 55.803 0.018 0.000 0.944 26 Q CB 0.788 29.535 28.738 0.014 0.000 1.100 26 Q HN 0.670 nan 8.270 nan 0.000 0.509 27 E N 0.559 120.778 120.200 0.031 0.000 3.352 27 E HA 0.402 4.752 4.350 0.000 0.000 0.254 27 E C -1.235 175.388 176.600 0.037 0.000 1.229 27 E CA -0.312 56.107 56.400 0.032 0.000 0.949 27 E CB 1.369 31.089 29.700 0.032 0.000 1.373 27 E HN 0.127 nan 8.360 nan 0.000 0.392 28 A N 0.922 123.766 122.820 0.040 0.000 2.248 28 A HA 0.831 5.151 4.320 0.000 0.000 0.316 28 A C 0.248 177.857 177.584 0.040 0.000 1.101 28 A CA -0.371 51.693 52.037 0.046 0.000 0.875 28 A CB 0.989 20.023 19.000 0.056 0.000 1.207 28 A HN 0.433 nan 8.150 nan 0.000 0.504 29 A N 1.217 124.062 122.820 0.042 0.000 2.956 29 A HA 0.562 4.882 4.320 0.000 0.000 0.294 29 A C 0.261 177.866 177.584 0.035 0.000 0.993 29 A CA -0.012 52.050 52.037 0.041 0.000 1.032 29 A CB -0.885 18.149 19.000 0.057 0.000 1.129 29 A HN 1.369 nan 8.150 nan 0.000 0.505 30 N N -0.633 118.088 118.700 0.035 0.000 6.832 30 N HA -0.182 4.558 4.740 0.000 0.000 0.417 30 N C -0.794 174.736 175.510 0.034 0.000 0.938 30 N CA 1.193 54.263 53.050 0.033 0.000 1.317 30 N CB -0.643 37.860 38.487 0.027 0.000 0.820 30 N HN 0.471 nan 8.380 nan 0.000 0.305 31 I N 0.367 120.959 120.570 0.036 0.000 2.509 31 I HA 0.323 4.493 4.170 0.000 0.000 0.293 31 I C 0.220 176.339 176.117 0.003 0.000 1.020 31 I CA -0.836 60.483 61.300 0.032 0.000 1.088 31 I CB 1.738 39.779 38.000 0.069 0.000 1.267 31 I HN 0.608 nan 8.210 nan 0.000 0.430 32 C N 7.469 126.744 119.300 -0.042 0.000 2.273 32 C HA 0.622 5.082 4.460 0.000 0.000 0.328 32 C C 0.014 174.930 174.990 -0.123 0.000 1.275 32 C CA -0.252 58.714 59.018 -0.088 0.000 1.704 32 C CB 0.078 27.735 27.740 -0.138 0.000 2.326 32 C HN 0.548 nan 8.230 nan 0.000 0.517 33 V N 7.487 127.336 119.914 -0.110 0.000 2.311 33 V HA 0.470 4.590 4.120 0.000 0.000 0.275 33 V C 0.988 176.985 176.094 -0.163 0.000 1.022 33 V CA -0.277 61.916 62.300 -0.178 0.000 0.830 33 V CB 0.642 32.406 31.823 -0.099 0.000 1.012 33 V HN 1.180 nan 8.190 nan 0.000 0.452 34 A N 4.385 127.076 122.820 -0.215 0.000 2.580 34 A HA 0.234 4.554 4.320 0.000 0.000 0.244 34 A C 0.530 178.046 177.584 -0.114 0.000 1.045 34 A CA 0.398 52.283 52.037 -0.254 0.000 0.761 34 A CB -0.840 18.054 19.000 -0.176 0.000 0.962 34 A HN 1.117 nan 8.150 nan 0.000 0.512 35 Y N 0.310 120.659 120.300 0.082 0.000 4.469 35 Y HA -0.297 4.253 4.550 -0.000 0.000 0.220 35 Y C 1.748 177.691 175.900 0.071 0.000 1.078 35 Y CA 1.541 59.692 58.100 0.085 0.000 1.881 35 Y CB -1.859 36.667 38.460 0.110 0.000 1.608 35 Y HN 2.163 nan 8.280 nan 0.000 0.634 36 G N -1.893 106.974 108.800 0.112 0.000 2.166 36 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 36 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 36 G C 0.146 175.149 174.900 0.171 0.000 0.986 36 G CA 0.123 45.300 45.100 0.128 0.000 0.683 36 G HN 0.657 nan 8.290 nan 0.000 0.527 37 C N -0.261 119.133 119.300 0.156 0.000 2.329 37 C HA 0.666 5.126 4.460 0.000 0.000 0.329 37 C C 0.438 175.467 174.990 0.065 0.000 1.275 37 C CA -1.024 58.095 59.018 0.168 0.000 1.726 37 C CB 0.201 28.050 27.740 0.182 0.000 2.291 37 C HN 0.389 nan 8.230 nan 0.000 0.514 38 W N 3.369 124.708 121.300 0.066 0.000 2.376 38 W HA 0.419 5.079 4.660 0.000 0.000 0.322 38 W C -1.965 174.580 176.519 0.044 0.000 1.160 38 W CA -1.743 55.628 57.345 0.044 0.000 1.218 38 W CB 0.130 29.604 29.460 0.024 0.000 1.205 38 W HN 0.497 nan 8.180 nan 0.000 0.559 39 P HA 0.213 nan 4.420 nan 0.000 0.265 39 P C -0.818 176.554 177.300 0.120 0.000 1.187 39 P CA 0.521 63.661 63.100 0.066 0.000 0.766 39 P CB 0.606 32.296 31.700 -0.016 0.000 0.820 40 A N 2.092 124.950 122.820 0.063 0.000 2.606 40 A HA 0.496 4.816 4.320 0.000 0.000 0.293 40 A C -0.857 176.715 177.584 -0.021 0.000 1.082 40 A CA -0.821 51.241 52.037 0.042 0.000 0.685 40 A CB 1.289 20.328 19.000 0.065 0.000 1.284 40 A HN 0.388 nan 8.150 nan 0.000 0.408 41 K N 0.223 120.602 120.400 -0.035 0.000 2.168 41 K HA 0.367 4.687 4.320 0.000 0.000 0.258 41 K C -0.399 176.159 176.600 -0.071 0.000 1.010 41 K CA -0.616 55.624 56.287 -0.078 0.000 0.929 41 K CB 0.764 33.222 32.500 -0.069 0.000 0.998 41 K HN 0.530 nan 8.250 nan 0.000 0.479 42 L N 1.721 122.880 121.223 -0.107 0.000 2.462 42 L HA -0.006 4.334 4.340 0.000 0.000 0.272 42 L C 0.293 177.132 176.870 -0.051 0.000 1.166 42 L CA 0.741 55.530 54.840 -0.086 0.000 0.880 42 L CB 0.769 42.752 42.059 -0.126 0.000 1.142 42 L HN 0.616 nan 8.230 nan 0.000 0.473 43 S N 2.912 118.594 115.700 -0.030 0.000 2.579 43 S HA 0.054 4.524 4.470 0.000 0.000 0.275 43 S C 0.942 175.532 174.600 -0.018 0.000 1.345 43 S CA -0.281 57.908 58.200 -0.018 0.000 1.031 43 S CB 0.480 63.676 63.200 -0.007 0.000 0.892 43 S HN 0.788 nan 8.310 nan 0.000 0.529 44 D N 1.829 122.221 120.400 -0.013 0.000 2.218 44 D HA -0.064 4.576 4.640 0.000 0.000 0.204 44 D C 2.041 178.337 176.300 -0.007 0.000 0.976 44 D CA 1.920 55.913 54.000 -0.010 0.000 0.853 44 D CB -0.434 40.361 40.800 -0.007 0.000 0.939 44 D HN 0.828 nan 8.370 nan 0.000 0.481 45 T N -2.224 112.327 114.554 -0.004 0.000 2.978 45 T HA -0.039 4.311 4.350 0.000 0.000 0.262 45 T C 1.418 176.117 174.700 -0.001 0.000 1.063 45 T CA 0.529 62.628 62.100 -0.001 0.000 1.140 45 T CB 0.083 68.952 68.868 0.001 0.000 0.886 45 T HN -0.158 nan 8.240 nan 0.000 0.470 46 D N 2.203 122.601 120.400 -0.003 0.000 2.213 46 D HA 0.310 4.950 4.640 0.000 0.000 0.205 46 D C 1.282 177.578 176.300 -0.006 0.000 0.961 46 D CA 0.568 54.567 54.000 -0.002 0.000 0.853 46 D CB -0.456 40.343 40.800 -0.001 0.000 0.967 46 D HN 0.621 nan 8.370 nan 0.000 0.496 47 A N -0.209 122.602 122.820 -0.014 0.000 2.429 47 A HA 0.287 4.607 4.320 0.000 0.000 0.242 47 A C 1.305 178.885 177.584 -0.006 0.000 1.088 47 A CA 0.731 52.756 52.037 -0.019 0.000 0.784 47 A CB 0.654 19.639 19.000 -0.025 0.000 1.038 47 A HN 0.145 nan 8.150 nan 0.000 0.501 48 T N -0.853 113.699 114.554 -0.004 0.000 3.336 48 T HA 0.123 4.473 4.350 0.000 0.000 0.273 48 T C 0.811 175.522 174.700 0.019 0.000 0.932 48 T CA 0.740 62.846 62.100 0.010 0.000 0.995 48 T CB -0.287 68.592 68.868 0.017 0.000 1.213 48 T HN 0.713 nan 8.240 nan 0.000 0.502 49 S N 2.517 118.228 115.700 0.017 0.000 2.481 49 S HA 0.195 4.665 4.470 0.000 0.000 0.282 49 S C 1.710 176.327 174.600 0.029 0.000 1.243 49 S CA 0.160 58.382 58.200 0.037 0.000 1.078 49 S CB 0.925 64.146 63.200 0.034 0.000 0.916 49 S HN 0.462 nan 8.310 nan 0.000 0.495 50 V N 2.452 122.388 119.914 0.037 0.000 2.759 50 V HA 0.006 4.126 4.120 0.000 0.000 0.256 50 V C 0.863 176.976 176.094 0.031 0.000 1.080 50 V CA 0.861 63.178 62.300 0.029 0.000 1.101 50 V CB -0.888 30.952 31.823 0.028 0.000 0.698 50 V HN 0.873 nan 8.190 nan 0.000 0.477 51 D N 1.274 121.701 120.400 0.044 0.000 2.399 51 D HA 0.030 4.670 4.640 0.000 0.000 0.241 51 D C 0.109 176.430 176.300 0.035 0.000 1.133 51 D CA -0.343 53.685 54.000 0.047 0.000 0.890 51 D CB 1.004 41.847 40.800 0.072 0.000 1.201 51 D HN 0.521 nan 8.370 nan 0.000 0.432 52 K N 2.220 122.639 120.400 0.032 0.000 2.416 52 K HA 0.121 4.441 4.320 0.000 0.000 0.283 52 K C -2.025 174.591 176.600 0.028 0.000 1.037 52 K CA -1.124 55.176 56.287 0.022 0.000 0.995 52 K CB 0.387 32.900 32.500 0.020 0.000 0.938 52 K HN 0.375 nan 8.250 nan 0.000 0.475 53 P HA 0.088 nan 4.420 nan 0.000 0.276 53 P C -0.917 176.388 177.300 0.009 0.000 1.252 53 P CA -0.431 62.667 63.100 -0.003 0.000 0.802 53 P CB 0.916 32.592 31.700 -0.040 0.000 1.035 54 T N 1.488 116.043 114.554 0.002 0.000 2.767 54 T HA 0.272 4.622 4.350 0.000 0.000 0.288 54 T C -0.196 174.547 174.700 0.072 0.000 0.963 54 T CA -0.244 61.870 62.100 0.023 0.000 1.019 54 T CB 0.319 69.176 68.868 -0.017 0.000 0.923 54 T HN 0.333 nan 8.240 nan 0.000 0.468 55 E N 3.707 123.941 120.200 0.056 0.000 2.593 55 E HA 0.192 4.542 4.350 0.000 0.000 0.232 55 E C -1.395 175.244 176.600 0.064 0.000 1.026 55 E CA -1.688 54.756 56.400 0.073 0.000 0.772 55 E CB 1.210 30.926 29.700 0.027 0.000 1.310 55 E HN 0.430 nan 8.360 nan 0.000 0.413 56 P HA -0.193 nan 4.420 nan 0.000 0.217 56 P C 0.952 178.286 177.300 0.056 0.000 1.148 56 P CA 1.489 64.622 63.100 0.055 0.000 0.828 56 P CB 0.286 32.021 31.700 0.057 0.000 0.783 57 G N 0.292 109.134 108.800 0.069 0.000 2.566 57 G HA2 -0.382 3.578 3.960 0.000 0.000 0.280 57 G HA3 -0.382 3.578 3.960 0.000 0.000 0.280 57 G C 1.088 176.012 174.900 0.040 0.000 1.225 57 G CA 1.542 46.668 45.100 0.043 0.000 0.966 57 G HN 0.387 nan 8.290 nan 0.000 0.560 58 V N -1.029 118.896 119.914 0.018 0.000 2.428 58 V HA -0.200 3.920 4.120 0.000 0.000 0.255 58 V C 3.110 179.217 176.094 0.022 0.000 1.080 58 V CA 3.865 66.169 62.300 0.006 0.000 1.083 58 V CB -1.699 30.122 31.823 -0.002 0.000 0.665 58 V HN 2.173 nan 8.190 nan 0.000 0.461 59 S N 1.463 117.189 115.700 0.043 0.000 2.400 59 S HA 0.014 4.484 4.470 0.000 0.000 0.232 59 S C 1.881 176.565 174.600 0.140 0.000 1.025 59 S CA 1.568 59.810 58.200 0.070 0.000 0.993 59 S CB -0.425 62.807 63.200 0.054 0.000 0.808 59 S HN 1.198 nan 8.310 nan 0.000 0.478 60 A N 0.882 123.804 122.820 0.169 0.000 2.070 60 A HA 0.324 4.644 4.320 0.000 0.000 0.202 60 A C 0.399 178.131 177.584 0.246 0.000 1.277 60 A CA 0.049 52.277 52.037 0.320 0.000 0.872 60 A CB 0.089 19.315 19.000 0.377 0.000 0.933 60 A HN 0.365 nan 8.150 nan 0.000 0.475 61 D N 2.039 122.503 120.400 0.107 0.000 2.600 61 D HA 0.295 4.935 4.640 0.000 0.000 0.226 61 D C 0.367 176.589 176.300 -0.130 0.000 1.119 61 D CA 0.338 54.336 54.000 -0.004 0.000 1.051 61 D CB -0.291 40.505 40.800 -0.008 0.000 1.106 61 D HN 0.657 nan 8.370 nan 0.000 0.491 62 R N -1.246 119.115 120.500 -0.231 0.000 2.747 62 R HA 0.491 4.831 4.340 0.000 0.000 0.272 62 R C -1.109 174.834 176.300 -0.595 0.000 1.032 62 R CA -0.920 54.935 56.100 -0.409 0.000 0.896 62 R CB 0.483 30.592 30.300 -0.319 0.000 1.253 62 R HN -0.215 nan 8.270 nan 0.000 0.461 63 F N 1.175 120.938 119.950 -0.311 0.000 2.427 63 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 63 F C -0.444 175.126 175.800 -0.382 0.000 1.100 63 F CA 0.151 57.994 58.000 -0.261 0.000 1.191 63 F CB 0.613 39.527 39.000 -0.144 0.000 1.128 63 F HN 0.270 nan 8.300 nan 0.000 0.533 64 Y N 0.818 121.229 120.300 0.185 0.000 2.364 64 Y HA 0.425 4.975 4.550 0.000 0.000 0.340 64 Y C 0.166 176.085 175.900 0.032 0.000 0.975 64 Y CA -1.034 57.116 58.100 0.084 0.000 1.089 64 Y CB 1.850 40.337 38.460 0.044 0.000 1.192 64 Y HN 0.383 nan 8.280 nan 0.000 0.454 65 T N 5.190 119.831 114.554 0.145 0.000 2.749 65 T HA 0.524 4.874 4.350 0.000 0.000 0.287 65 T C 0.052 174.752 174.700 0.000 0.000 0.970 65 T CA -0.631 61.486 62.100 0.027 0.000 0.980 65 T CB 0.278 69.145 68.868 -0.002 0.000 0.924 65 T HN 0.367 nan 8.240 nan 0.000 0.456 66 L N 2.382 123.555 121.223 -0.083 0.000 2.454 66 L HA 0.499 4.839 4.340 0.000 0.000 0.256 66 L C 1.190 178.028 176.870 -0.054 0.000 1.136 66 L CA -1.170 53.620 54.840 -0.083 0.000 0.804 66 L CB 0.473 42.413 42.059 -0.199 0.000 1.181 66 L HN 0.406 nan 8.230 nan 0.000 0.469 67 R N 0.404 120.904 120.500 0.000 0.000 2.570 67 R HA 0.095 4.435 4.340 0.000 0.000 0.277 67 R C -0.210 176.090 176.300 -0.001 0.000 1.039 67 R CA -0.217 55.891 56.100 0.013 0.000 1.065 67 R CB 0.403 30.728 30.300 0.043 0.000 0.964 67 R HN 0.582 nan 8.270 nan 0.000 0.428 68 S N 2.595 118.280 115.700 -0.025 0.000 2.585 68 S HA 0.167 4.637 4.470 0.000 0.000 0.273 68 S C 0.083 174.660 174.600 -0.039 0.000 1.339 68 S CA -0.336 57.831 58.200 -0.055 0.000 1.028 68 S CB 0.773 63.939 63.200 -0.056 0.000 0.906 68 S HN 0.299 nan 8.310 nan 0.000 0.528 69 K N 2.377 122.711 120.400 -0.111 0.000 2.316 69 K HA 0.480 4.800 4.320 0.000 0.000 0.251 69 K C -2.866 173.684 176.600 -0.083 0.000 0.934 69 K CA -2.382 53.834 56.287 -0.118 0.000 0.802 69 K CB 1.655 33.913 32.500 -0.403 0.000 1.171 69 K HN 0.347 nan 8.250 nan 0.000 0.426 70 P HA 0.115 nan 4.420 nan 0.000 0.292 70 P C -0.665 176.842 177.300 0.345 0.000 1.287 70 P CA -0.485 62.705 63.100 0.151 0.000 0.800 70 P CB 0.668 32.454 31.700 0.144 0.000 0.945 71 W N 5.558 126.932 121.300 0.123 0.000 2.416 71 W HA 0.251 4.911 4.660 0.000 0.000 0.318 71 W C -0.598 176.041 176.519 0.201 0.000 1.150 71 W CA -0.239 57.268 57.345 0.271 0.000 1.392 71 W CB -0.121 29.441 29.460 0.169 0.000 1.311 71 W HN 0.429 nan 8.180 nan 0.000 0.436 72 Q N 3.239 123.399 119.800 0.601 0.000 2.240 72 Q HA 0.563 4.903 4.340 0.000 0.000 0.260 72 Q C 1.194 177.348 176.000 0.256 0.000 1.018 72 Q CA -0.282 55.696 55.803 0.291 0.000 0.898 72 Q CB 1.688 30.558 28.738 0.220 0.000 1.301 72 Q HN 0.471 nan 8.270 nan 0.000 0.469 73 A N 0.970 123.860 122.820 0.117 0.000 1.972 73 A HA -0.185 4.135 4.320 0.000 0.000 0.219 73 A C 1.124 178.779 177.584 0.118 0.000 1.169 73 A CA 2.034 54.126 52.037 0.092 0.000 0.635 73 A CB -0.392 18.636 19.000 0.045 0.000 0.810 73 A HN 0.867 nan 8.150 nan 0.000 0.446 74 D N -0.712 119.750 120.400 0.103 0.000 2.328 74 D HA 0.076 4.716 4.640 0.000 0.000 0.221 74 D C -0.018 176.309 176.300 0.045 0.000 1.072 74 D CA 0.067 54.108 54.000 0.068 0.000 0.850 74 D CB -0.133 40.696 40.800 0.047 0.000 0.922 74 D HN 0.153 nan 8.370 nan 0.000 0.516 75 S N 0.835 116.586 115.700 0.084 0.000 2.525 75 S HA 0.036 4.506 4.470 0.000 0.000 0.285 75 S C 1.089 175.578 174.600 -0.185 0.000 1.283 75 S CA -0.137 58.021 58.200 -0.070 0.000 1.072 75 S CB 1.533 64.768 63.200 0.059 0.000 0.867 75 S HN 0.189 nan 8.310 nan 0.000 0.492 76 K N 1.845 122.060 120.400 -0.308 0.000 2.242 76 K HA 0.275 4.595 4.320 0.000 0.000 0.200 76 K C 0.933 177.331 176.600 -0.336 0.000 1.050 76 K CA 0.348 56.499 56.287 -0.226 0.000 0.981 76 K CB 0.345 32.786 32.500 -0.098 0.000 0.795 76 K HN 0.820 nan 8.250 nan 0.000 0.477 77 G N 0.013 108.421 108.800 -0.653 0.000 2.345 77 G HA2 0.067 4.027 3.960 0.000 0.000 0.310 77 G HA3 0.067 4.027 3.960 0.000 0.000 0.310 77 G C -1.977 172.707 174.900 -0.360 0.000 1.476 77 G CA -1.040 43.761 45.100 -0.498 0.000 0.978 77 G HN 0.033 nan 8.290 nan 0.000 0.656 78 W N -0.281 121.153 121.300 0.223 0.000 2.962 78 W HA 0.699 5.359 4.660 0.000 0.000 0.341 78 W C -0.614 175.918 176.519 0.022 0.000 1.155 78 W CA -0.976 56.318 57.345 -0.084 0.000 1.165 78 W CB 2.360 31.635 29.460 -0.307 0.000 1.435 78 W HN 0.866 nan 8.180 nan 0.000 0.546 79 Y N -1.148 118.982 120.300 -0.283 0.000 2.581 79 Y HA 0.697 5.247 4.550 0.000 0.000 0.337 79 Y C -1.628 174.043 175.900 -0.383 0.000 1.108 79 Y CA -2.206 55.809 58.100 -0.142 0.000 1.033 79 Y CB 1.507 39.860 38.460 -0.179 0.000 1.318 79 Y HN 0.428 nan 8.280 nan 0.000 0.459 80 W N 3.113 124.501 121.300 0.145 0.000 2.883 80 W HA 0.436 5.096 4.660 0.000 0.000 0.335 80 W C -1.035 175.522 176.519 0.064 0.000 1.083 80 W CA -1.060 56.297 57.345 0.020 0.000 1.233 80 W CB 2.812 32.225 29.460 -0.078 0.000 1.412 80 W HN 0.434 nan 8.180 nan 0.000 0.490 81 K N 3.494 124.039 120.400 0.241 0.000 2.143 81 K HA 0.616 4.936 4.320 0.000 0.000 0.272 81 K C -0.478 176.158 176.600 0.059 0.000 1.001 81 K CA -0.761 55.615 56.287 0.149 0.000 0.915 81 K CB 1.802 34.370 32.500 0.114 0.000 1.047 81 K HN 0.425 nan 8.250 nan 0.000 0.458 82 L N 3.981 125.214 121.223 0.017 0.000 2.365 82 L HA 0.327 4.667 4.340 0.000 0.000 0.273 82 L C -1.429 175.578 176.870 0.229 0.000 1.000 82 L CA -1.862 52.924 54.840 -0.089 0.000 0.819 82 L CB 2.322 44.031 42.059 -0.585 0.000 1.284 82 L HN 0.374 nan 8.230 nan 0.000 0.418 83 P HA -0.092 nan 4.420 nan 0.000 0.241 83 P C 0.703 178.116 177.300 0.188 0.000 1.191 83 P CA 0.493 63.811 63.100 0.362 0.000 0.771 83 P CB 0.438 32.406 31.700 0.446 0.000 0.929 84 D N 2.142 122.627 120.400 0.141 0.000 2.303 84 D HA -0.272 4.368 4.640 0.000 0.000 0.190 84 D C 2.034 178.383 176.300 0.081 0.000 1.011 84 D CA 2.618 56.680 54.000 0.104 0.000 0.860 84 D CB -0.833 40.007 40.800 0.066 0.000 0.961 84 D HN 0.076 nan 8.370 nan 0.000 0.453 85 A N -0.990 121.864 122.820 0.056 0.000 2.042 85 A HA -0.133 4.187 4.320 0.000 0.000 0.222 85 A C 1.986 179.581 177.584 0.019 0.000 1.167 85 A CA 1.383 53.460 52.037 0.065 0.000 0.649 85 A CB -0.425 18.638 19.000 0.105 0.000 0.809 85 A HN 0.400 nan 8.150 nan 0.000 0.457 86 L N -0.829 120.402 121.223 0.013 0.000 2.693 86 L HA 0.199 4.539 4.340 0.000 0.000 0.235 86 L C 1.339 178.340 176.870 0.218 0.000 1.127 86 L CA 0.499 55.352 54.840 0.022 0.000 0.914 86 L CB -1.050 40.929 42.059 -0.133 0.000 1.193 86 L HN 0.406 nan 8.230 nan 0.000 0.502 87 N N -0.165 118.671 118.700 0.227 0.000 2.513 87 N HA -0.175 4.565 4.740 0.000 0.000 0.187 87 N C 1.126 176.693 175.510 0.095 0.000 1.056 87 N CA 0.840 54.004 53.050 0.189 0.000 0.907 87 N CB 0.034 38.604 38.487 0.137 0.000 0.954 87 N HN 0.403 nan 8.380 nan 0.000 0.445 88 N N -0.174 118.570 118.700 0.072 0.000 2.241 88 N HA -0.008 4.732 4.740 0.000 0.000 0.238 88 N C -0.990 174.530 175.510 0.017 0.000 1.244 88 N CA -0.102 52.971 53.050 0.039 0.000 0.880 88 N CB 0.682 39.193 38.487 0.039 0.000 1.179 88 N HN 0.003 nan 8.380 nan 0.000 0.513 89 T N -1.447 113.100 114.554 -0.010 0.000 2.807 89 T HA 0.630 4.980 4.350 0.000 0.000 0.279 89 T C 0.706 175.322 174.700 -0.141 0.000 0.993 89 T CA 0.353 62.402 62.100 -0.084 0.000 0.970 89 T CB 1.695 70.469 68.868 -0.158 0.000 0.950 89 T HN 0.278 nan 8.240 nan 0.000 0.441 90 G N 3.670 112.456 108.800 -0.023 0.000 2.633 90 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 90 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 90 G C 0.592 175.556 174.900 0.107 0.000 1.310 90 G CA 0.403 45.559 45.100 0.093 0.000 0.914 90 G HN 1.017 nan 8.290 nan 0.000 0.569 91 M N -0.764 118.950 119.600 0.190 0.000 2.296 91 M HA 0.200 4.680 4.480 0.000 0.000 0.265 91 M C 1.976 178.344 176.300 0.113 0.000 1.064 91 M CA 2.296 57.676 55.300 0.133 0.000 1.109 91 M CB -0.536 32.150 32.600 0.144 0.000 1.396 91 M HN 0.607 nan 8.290 nan 0.000 0.430 92 F N -0.304 119.708 119.950 0.102 0.000 2.084 92 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 92 F C 2.032 177.849 175.800 0.028 0.000 1.111 92 F CA 1.923 59.979 58.000 0.093 0.000 1.224 92 F CB -1.057 38.015 39.000 0.121 0.000 0.991 92 F HN 0.153 nan 8.300 nan 0.000 0.471 93 G N -0.031 108.777 108.800 0.013 0.000 2.440 93 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 93 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 93 G C 1.485 176.327 174.900 -0.097 0.000 1.154 93 G CA 0.834 45.904 45.100 -0.050 0.000 0.767 93 G HN 0.339 nan 8.290 nan 0.000 0.552 94 Q N 0.703 120.486 119.800 -0.029 0.000 2.061 94 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 94 Q C 2.517 178.556 176.000 0.065 0.000 0.984 94 Q CA 1.056 56.904 55.803 0.074 0.000 0.846 94 Q CB -0.582 28.207 28.738 0.086 0.000 0.902 94 Q HN 0.474 nan 8.270 nan 0.000 0.421 95 N N 0.170 118.763 118.700 -0.179 0.000 2.188 95 N HA -0.087 4.653 4.740 0.000 0.000 0.184 95 N C 1.596 176.962 175.510 -0.240 0.000 1.018 95 N CA 1.206 54.044 53.050 -0.353 0.000 0.858 95 N CB -0.048 37.871 38.487 -0.946 0.000 0.989 95 N HN 0.225 nan 8.380 nan 0.000 0.426 96 A N 1.169 123.809 122.820 -0.300 0.000 1.969 96 A HA -0.139 4.181 4.320 0.000 0.000 0.218 96 A C 2.167 179.767 177.584 0.027 0.000 1.169 96 A CA 1.121 53.095 52.037 -0.105 0.000 0.635 96 A CB -0.350 18.425 19.000 -0.374 0.000 0.810 96 A HN 0.323 nan 8.150 nan 0.000 0.445 97 Q N -1.766 118.026 119.800 -0.013 0.000 2.096 97 Q HA -0.017 4.323 4.340 0.000 0.000 0.197 97 Q C 1.557 177.497 176.000 -0.100 0.000 0.964 97 Q CA 1.214 56.984 55.803 -0.055 0.000 0.838 97 Q CB -0.186 28.473 28.738 -0.132 0.000 0.906 97 Q HN 0.700 nan 8.270 nan 0.000 0.444 98 F N -0.231 119.653 119.950 -0.110 0.000 2.604 98 F HA -0.037 4.490 4.527 0.000 0.000 0.298 98 F C 0.435 176.048 175.800 -0.312 0.000 1.131 98 F CA 0.708 58.572 58.000 -0.226 0.000 1.457 98 F CB 0.171 38.963 39.000 -0.347 0.000 1.095 98 F HN 0.062 nan 8.300 nan 0.000 0.574 99 H N -3.334 115.846 119.070 0.184 0.000 2.569 99 H HA 0.162 4.718 4.556 0.000 0.000 0.357 99 H C 0.421 175.885 175.328 0.226 0.000 1.153 99 H CA -0.780 55.392 56.048 0.207 0.000 1.193 99 H CB 0.919 30.824 29.762 0.239 0.000 1.602 99 H HN -0.077 nan 8.280 nan 0.000 0.523 100 Y N 1.836 122.285 120.300 0.248 0.000 2.337 100 Y HA 0.226 4.776 4.550 0.000 0.000 0.293 100 Y C -0.576 175.443 175.900 0.198 0.000 1.123 100 Y CA 0.852 59.056 58.100 0.174 0.000 1.201 100 Y CB 0.253 38.787 38.460 0.124 0.000 1.011 100 Y HN 0.344 nan 8.280 nan 0.000 0.545 101 L N 0.829 121.992 121.223 -0.100 0.000 2.342 101 L HA 0.365 4.705 4.340 0.000 0.000 0.271 101 L C -1.402 175.484 176.870 0.025 0.000 1.008 101 L CA -1.288 53.433 54.840 -0.199 0.000 0.818 101 L CB 2.151 44.034 42.059 -0.294 0.000 1.296 101 L HN 0.156 nan 8.230 nan 0.000 0.427 102 Y N 2.297 122.486 120.300 -0.185 0.000 2.571 102 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 102 Y C -1.468 174.184 175.900 -0.414 0.000 1.076 102 Y CA -0.974 56.921 58.100 -0.342 0.000 1.029 102 Y CB 1.795 40.157 38.460 -0.164 0.000 1.308 102 Y HN 0.569 nan 8.280 nan 0.000 0.461 103 R N 2.909 122.424 120.500 -1.640 0.000 2.626 103 R HA 0.735 5.075 4.340 0.000 0.000 0.274 103 R C -1.565 173.868 176.300 -1.445 0.000 1.031 103 R CA -0.509 54.542 56.100 -1.747 0.000 0.898 103 R CB 2.099 31.707 30.300 -1.152 0.000 1.222 103 R HN 1.262 nan 8.270 nan 0.000 0.455 104 G N 0.581 108.729 108.800 -1.086 0.000 2.387 104 G HA2 0.450 4.410 3.960 0.000 0.000 0.294 104 G HA3 0.450 4.410 3.960 0.000 0.000 0.294 104 G C -1.331 173.365 174.900 -0.339 0.000 1.509 104 G CA -0.281 44.509 45.100 -0.516 0.000 0.806 104 G HN 0.739 nan 8.290 nan 0.000 0.546 105 G N -1.616 106.944 108.800 -0.401 0.000 2.753 105 G HA2 0.742 4.702 3.960 0.000 0.000 0.285 105 G HA3 0.742 4.702 3.960 0.000 0.000 0.285 105 G C -1.501 172.981 174.900 -0.697 0.000 1.344 105 G CA -0.941 43.946 45.100 -0.354 0.000 1.050 105 G HN 0.688 nan 8.290 nan 0.000 0.532 106 W N -2.068 119.146 121.300 -0.144 0.000 3.107 106 W HA 0.621 5.281 4.660 0.000 0.000 0.331 106 W C -0.353 176.025 176.519 -0.235 0.000 1.204 106 W CA -0.859 56.369 57.345 -0.195 0.000 1.184 106 W CB 2.436 31.743 29.460 -0.255 0.000 1.421 106 W HN 0.699 nan 8.180 nan 0.000 0.544 107 A N 1.958 124.846 122.820 0.113 0.000 2.340 107 A HA 0.767 5.087 4.320 0.000 0.000 0.297 107 A C -1.543 176.140 177.584 0.165 0.000 1.195 107 A CA -0.630 51.446 52.037 0.066 0.000 0.769 107 A CB 0.697 19.727 19.000 0.050 0.000 1.163 107 A HN 0.423 nan 8.150 nan 0.000 0.472 108 V N 2.891 122.842 119.914 0.061 0.000 2.417 108 V HA 0.387 4.507 4.120 0.000 0.000 0.291 108 V C -0.578 175.547 176.094 0.052 0.000 1.024 108 V CA -0.392 61.918 62.300 0.016 0.000 0.861 108 V CB 1.398 33.144 31.823 -0.128 0.000 0.985 108 V HN 0.933 nan 8.190 nan 0.000 0.436 109 H N 3.499 122.517 119.070 -0.087 0.000 2.887 109 H HA 0.607 5.163 4.556 0.000 0.000 0.300 109 H C -1.055 174.169 175.328 -0.173 0.000 1.038 109 H CA -0.324 55.639 56.048 -0.141 0.000 1.352 109 H CB 1.427 31.054 29.762 -0.224 0.000 1.473 109 H HN 0.424 nan 8.280 nan 0.000 0.503 110 V N 6.544 126.201 119.914 -0.428 0.000 2.432 110 V HA 0.247 4.367 4.120 0.000 0.000 0.275 110 V C -0.236 175.573 176.094 -0.474 0.000 1.043 110 V CA -0.385 61.685 62.300 -0.383 0.000 0.925 110 V CB 1.207 32.870 31.823 -0.266 0.000 0.985 110 V HN 0.803 nan 8.190 nan 0.000 0.466 111 Q N 3.907 123.491 119.800 -0.359 0.000 2.356 111 Q HA 0.677 5.017 4.340 0.000 0.000 0.270 111 Q C -1.118 174.785 176.000 -0.161 0.000 1.058 111 Q CA -0.670 54.969 55.803 -0.273 0.000 0.802 111 Q CB 2.261 30.869 28.738 -0.216 0.000 1.303 111 Q HN 0.624 nan 8.270 nan 0.000 0.444 112 C N 4.068 123.310 119.300 -0.097 0.000 2.892 112 C HA 0.404 4.864 4.460 0.000 0.000 0.360 112 C C -1.351 173.641 174.990 0.002 0.000 1.054 112 C CA -0.435 58.565 59.018 -0.029 0.000 1.326 112 C CB 0.381 28.132 27.740 0.018 0.000 1.806 112 C HN 0.997 nan 8.230 nan 0.000 0.490 113 N N 4.293 122.984 118.700 -0.016 0.000 2.456 113 N HA 0.802 5.542 4.740 0.000 0.000 0.296 113 N C -0.172 175.300 175.510 -0.064 0.000 1.102 113 N CA -0.097 52.941 53.050 -0.019 0.000 0.924 113 N CB 2.357 40.835 38.487 -0.016 0.000 1.186 113 N HN 0.760 nan 8.380 nan 0.000 0.492 114 A N 1.043 123.812 122.820 -0.085 0.000 3.689 114 A HA 0.771 5.091 4.320 0.000 0.000 0.174 114 A C -0.303 177.254 177.584 -0.044 0.000 0.741 114 A CA 0.117 52.006 52.037 -0.247 0.000 0.952 114 A CB 0.349 19.088 19.000 -0.436 0.000 1.740 114 A HN 0.899 nan 8.150 nan 0.000 0.770 115 T N -2.907 111.728 114.554 0.136 0.000 2.841 115 T HA 0.501 4.851 4.350 0.000 0.000 0.296 115 T C -0.183 174.738 174.700 0.368 0.000 1.166 115 T CA -0.461 61.824 62.100 0.309 0.000 1.007 115 T CB 1.460 70.590 68.868 0.437 0.000 1.253 115 T HN 0.370 nan 8.240 nan 0.000 0.511 116 K N -0.398 120.219 120.400 0.361 0.000 2.574 116 K HA 0.176 4.496 4.320 0.000 0.000 0.193 116 K C 0.061 176.767 176.600 0.177 0.000 1.035 116 K CA 0.705 57.126 56.287 0.224 0.000 0.982 116 K CB -0.370 32.201 32.500 0.119 0.000 0.795 116 K HN 0.467 nan 8.250 nan 0.000 0.491 117 F N -1.035 119.004 119.950 0.148 0.000 2.678 117 F HA 0.190 4.717 4.527 0.000 0.000 0.305 117 F C 0.404 176.248 175.800 0.074 0.000 1.090 117 F CA -0.344 57.691 58.000 0.059 0.000 1.272 117 F CB 0.096 39.081 39.000 -0.026 0.000 1.060 117 F HN -0.048 nan 8.300 nan 0.000 0.576 118 H N -0.171 119.072 119.070 0.287 0.000 2.693 118 H HA 0.622 5.178 4.556 0.000 0.000 0.348 118 H C -0.337 175.045 175.328 0.091 0.000 1.222 118 H CA -0.757 55.409 56.048 0.195 0.000 1.270 118 H CB 1.225 31.051 29.762 0.108 0.000 1.798 118 H HN 0.036 nan 8.280 nan 0.000 0.592 119 Q N 0.208 120.126 119.800 0.197 0.000 2.320 119 Q HA 0.660 5.000 4.340 0.000 0.000 0.272 119 Q C -1.283 174.771 176.000 0.090 0.000 1.023 119 Q CA -1.248 54.625 55.803 0.116 0.000 0.855 119 Q CB 2.723 31.505 28.738 0.072 0.000 1.367 119 Q HN 0.895 nan 8.270 nan 0.000 0.406 120 G N 0.825 109.710 108.800 0.142 0.000 2.404 120 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 120 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 120 G C -1.499 173.630 174.900 0.383 0.000 1.577 120 G CA -0.522 44.729 45.100 0.252 0.000 0.847 120 G HN 0.513 nan 8.290 nan 0.000 0.598 121 T N 1.271 116.103 114.554 0.462 0.000 2.937 121 T HA 0.585 4.936 4.350 0.000 0.000 0.297 121 T C -0.287 174.628 174.700 0.358 0.000 0.991 121 T CA -0.406 61.917 62.100 0.371 0.000 0.990 121 T CB 1.209 70.227 68.868 0.250 0.000 0.991 121 T HN 0.485 nan 8.240 nan 0.000 0.440 122 L N 3.177 124.551 121.223 0.253 0.000 2.325 122 L HA 0.646 4.986 4.340 0.000 0.000 0.278 122 L C -0.720 176.212 176.870 0.103 0.000 1.023 122 L CA -1.222 53.648 54.840 0.050 0.000 0.811 122 L CB 1.595 43.563 42.059 -0.152 0.000 1.249 122 L HN 0.389 nan 8.230 nan 0.000 0.431 123 L N 4.128 125.286 121.223 -0.109 0.000 2.272 123 L HA 0.505 4.845 4.340 0.000 0.000 0.289 123 L C -0.651 176.047 176.870 -0.286 0.000 1.032 123 L CA -0.182 54.384 54.840 -0.457 0.000 0.810 123 L CB 1.569 43.197 42.059 -0.718 0.000 1.205 123 L HN 0.241 nan 8.230 nan 0.000 0.422 124 V N 6.962 126.728 119.914 -0.247 0.000 2.347 124 V HA 0.481 4.601 4.120 0.000 0.000 0.280 124 V C 0.039 176.063 176.094 -0.117 0.000 1.021 124 V CA -0.460 61.761 62.300 -0.133 0.000 0.847 124 V CB 1.211 32.974 31.823 -0.100 0.000 0.990 124 V HN 0.632 nan 8.190 nan 0.000 0.444 125 L N 3.779 124.956 121.223 -0.077 0.000 2.354 125 L HA 0.899 5.239 4.340 0.000 0.000 0.269 125 L C 0.090 176.956 176.870 -0.007 0.000 1.005 125 L CA -0.749 54.071 54.840 -0.033 0.000 0.819 125 L CB 2.152 44.174 42.059 -0.061 0.000 1.311 125 L HN 0.662 nan 8.230 nan 0.000 0.423 126 A N 3.929 126.768 122.820 0.031 0.000 2.360 126 A HA 0.702 5.022 4.320 0.000 0.000 0.309 126 A C -0.636 177.100 177.584 0.255 0.000 1.311 126 A CA -0.329 51.755 52.037 0.078 0.000 0.805 126 A CB 0.057 18.981 19.000 -0.126 0.000 1.144 126 A HN 0.606 nan 8.150 nan 0.000 0.486 127 I N 3.726 124.349 120.570 0.088 0.000 2.315 127 I HA 0.320 4.490 4.170 0.000 0.000 0.291 127 I C -2.415 173.640 176.117 -0.104 0.000 1.006 127 I CA -2.200 58.944 61.300 -0.260 0.000 1.265 127 I CB 1.997 39.617 38.000 -0.633 0.000 1.387 127 I HN 0.345 nan 8.210 nan 0.000 0.475 128 P HA 0.134 nan 4.420 nan 0.000 0.285 128 P C -0.661 176.463 177.300 -0.293 0.000 1.259 128 P CA -0.184 62.580 63.100 -0.560 0.000 0.794 128 P CB 0.524 31.843 31.700 -0.636 0.000 0.940 129 E N 0.469 120.525 120.200 -0.240 0.000 2.210 129 E HA -0.270 4.080 4.350 0.000 0.000 0.201 129 E C -0.238 176.353 176.600 -0.015 0.000 1.339 129 E CA 0.739 57.092 56.400 -0.078 0.000 0.699 129 E CB -2.007 27.662 29.700 -0.052 0.000 1.126 129 E HN 0.615 nan 8.360 nan 0.000 0.355 130 H N 1.230 120.223 119.070 -0.129 0.000 3.195 130 H HA 0.149 4.705 4.556 0.000 0.000 0.241 130 H C 0.425 175.690 175.328 -0.104 0.000 1.823 130 H CA 0.211 56.178 56.048 -0.135 0.000 1.466 130 H CB -0.048 29.621 29.762 -0.156 0.000 1.819 130 H HN 0.233 nan 8.280 nan 0.000 0.575 131 Q N 5.115 124.813 119.800 -0.170 0.000 2.281 131 Q HA 0.158 4.498 4.340 0.000 0.000 0.267 131 Q C -0.007 175.793 176.000 -0.333 0.000 1.053 131 Q CA -0.471 55.216 55.803 -0.194 0.000 0.905 131 Q CB 0.268 28.953 28.738 -0.089 0.000 1.195 131 Q HN 0.800 nan 8.270 nan 0.000 0.398 132 I N 0.344 120.676 120.570 -0.396 0.000 2.783 132 I HA 0.900 5.070 4.170 0.000 0.000 0.312 132 I C -0.696 175.300 176.117 -0.201 0.000 0.988 132 I CA -0.899 60.166 61.300 -0.393 0.000 1.182 132 I CB 1.824 39.525 38.000 -0.498 0.000 1.368 132 I HN 0.640 nan 8.210 nan 0.000 0.511 133 A N 2.354 125.086 122.820 -0.148 0.000 2.573 133 A HA 0.559 4.879 4.320 0.000 0.000 0.299 133 A C -0.485 177.061 177.584 -0.063 0.000 1.060 133 A CA -0.031 51.952 52.037 -0.090 0.000 0.736 133 A CB 1.336 20.292 19.000 -0.074 0.000 1.280 133 A HN 0.942 nan 8.150 nan 0.000 0.401 134 T N -0.313 114.209 114.554 -0.054 0.000 2.482 134 T HA 0.353 4.703 4.350 0.000 0.000 0.211 134 T C 0.824 175.487 174.700 -0.061 0.000 0.922 134 T CA 0.728 62.804 62.100 -0.041 0.000 1.141 134 T CB 0.387 69.244 68.868 -0.019 0.000 2.503 134 T HN 0.461 nan 8.240 nan 0.000 0.487 135 Q N 1.149 120.918 119.800 -0.052 0.000 2.435 135 Q HA 0.261 4.601 4.340 0.000 0.000 0.207 135 Q C 0.174 176.145 176.000 -0.049 0.000 0.956 135 Q CA 0.556 56.323 55.803 -0.061 0.000 0.917 135 Q CB 0.036 28.744 28.738 -0.049 0.000 0.997 135 Q HN 0.705 nan 8.270 nan 0.000 0.497 136 E N -1.783 118.393 120.200 -0.040 0.000 2.429 136 E HA 0.389 4.739 4.350 0.000 0.000 0.276 136 E C -1.095 175.485 176.600 -0.034 0.000 0.953 136 E CA -1.214 55.166 56.400 -0.033 0.000 0.787 136 E CB 0.665 30.350 29.700 -0.024 0.000 1.307 136 E HN -0.250 nan 8.360 nan 0.000 0.458 137 Q N 2.362 122.145 119.800 -0.029 0.000 2.289 137 Q HA 0.190 4.530 4.340 0.000 0.000 0.273 137 Q C -1.961 174.027 176.000 -0.021 0.000 1.029 137 Q CA -1.350 54.437 55.803 -0.028 0.000 0.896 137 Q CB 0.574 29.299 28.738 -0.020 0.000 1.182 137 Q HN 0.336 nan 8.270 nan 0.000 0.385 138 P HA 0.108 nan 4.420 nan 0.000 0.269 138 P C -1.260 176.047 177.300 0.011 0.000 1.215 138 P CA -0.185 62.903 63.100 -0.020 0.000 0.780 138 P CB 0.844 32.515 31.700 -0.047 0.000 0.898 139 A N 1.710 124.545 122.820 0.024 0.000 2.264 139 A HA 0.294 4.614 4.320 0.000 0.000 0.304 139 A C 0.953 178.602 177.584 0.109 0.000 1.100 139 A CA -0.636 51.441 52.037 0.067 0.000 0.839 139 A CB -0.178 18.857 19.000 0.058 0.000 1.121 139 A HN 0.541 nan 8.150 nan 0.000 0.496 140 F N 1.270 121.219 119.950 -0.002 0.000 2.115 140 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 140 F C 2.180 177.984 175.800 0.006 0.000 1.092 140 F CA 2.820 60.824 58.000 0.005 0.000 1.245 140 F CB -0.057 38.947 39.000 0.007 0.000 0.995 140 F HN 0.739 nan 8.300 nan 0.000 0.481 141 D N -0.665 119.741 120.400 0.009 0.000 2.309 141 D HA -0.185 4.455 4.640 0.000 0.000 0.212 141 D C 1.979 178.206 176.300 -0.122 0.000 0.968 141 D CA 0.850 54.798 54.000 -0.087 0.000 0.882 141 D CB -0.468 40.327 40.800 -0.009 0.000 0.918 141 D HN 0.401 nan 8.370 nan 0.000 0.503 142 R N 0.212 120.666 120.500 -0.078 0.000 2.146 142 R HA 0.020 4.360 4.340 0.000 0.000 0.206 142 R C 2.576 178.868 176.300 -0.014 0.000 1.049 142 R CA 1.299 57.380 56.100 -0.031 0.000 1.029 142 R CB -0.230 30.063 30.300 -0.012 0.000 0.949 142 R HN 0.328 nan 8.270 nan 0.000 0.471 143 T N -1.479 113.025 114.554 -0.083 0.000 2.942 143 T HA 0.087 4.437 4.350 0.000 0.000 0.265 143 T C 1.272 175.893 174.700 -0.131 0.000 1.062 143 T CA 0.740 62.788 62.100 -0.086 0.000 1.139 143 T CB 0.224 69.065 68.868 -0.044 0.000 0.883 143 T HN -0.029 nan 8.240 nan 0.000 0.468 144 M N 1.802 121.197 119.600 -0.342 0.000 2.353 144 M HA 0.282 4.762 4.480 0.000 0.000 0.218 144 M C -2.391 173.657 176.300 -0.419 0.000 1.044 144 M CA -1.449 53.612 55.300 -0.399 0.000 0.615 144 M CB 2.021 34.236 32.600 -0.641 0.000 1.531 144 M HN -0.003 nan 8.290 nan 0.000 0.378 145 P HA 0.042 nan 4.420 nan 0.000 0.239 145 P C 0.894 178.105 177.300 -0.148 0.000 1.184 145 P CA 1.071 64.037 63.100 -0.223 0.000 0.760 145 P CB 0.452 31.972 31.700 -0.299 0.000 0.884 146 G N 1.223 109.965 108.800 -0.096 0.000 2.601 146 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 146 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 146 G C 1.067 176.004 174.900 0.062 0.000 1.294 146 G CA 0.601 45.694 45.100 -0.011 0.000 0.912 146 G HN 0.329 nan 8.290 nan 0.000 0.574 147 S N -0.622 115.131 115.700 0.088 0.000 2.419 147 S HA -0.051 4.419 4.470 0.000 0.000 0.233 147 S C 1.715 176.465 174.600 0.250 0.000 1.016 147 S CA 2.018 60.315 58.200 0.162 0.000 0.974 147 S CB -0.105 63.145 63.200 0.084 0.000 0.786 147 S HN 0.632 nan 8.310 nan 0.000 0.492 148 E N 1.590 121.850 120.200 0.102 0.000 2.274 148 E HA 0.195 4.545 4.350 0.000 0.000 0.194 148 E C 1.501 178.025 176.600 -0.127 0.000 0.996 148 E CA 0.704 57.135 56.400 0.051 0.000 0.840 148 E CB -0.940 28.748 29.700 -0.020 0.000 0.772 148 E HN 0.717 nan 8.360 nan 0.000 0.491 149 G N -0.148 108.449 108.800 -0.338 0.000 2.796 149 G HA2 -0.092 3.868 3.960 0.000 0.000 0.226 149 G HA3 -0.092 3.868 3.960 0.000 0.000 0.226 149 G C 0.240 174.622 174.900 -0.864 0.000 1.381 149 G CA -0.381 44.116 45.100 -1.005 0.000 0.867 149 G HN 0.523 nan 8.290 nan 0.000 0.552 150 G N -1.771 106.223 108.800 -1.343 0.000 3.108 150 G HA2 1.081 5.041 3.960 0.000 0.000 0.268 150 G HA3 1.081 5.041 3.960 0.000 0.000 0.268 150 G C -0.116 174.177 174.900 -1.011 0.000 1.361 150 G CA 0.831 45.190 45.100 -1.236 0.000 1.047 150 G HN 2.074 nan 8.290 nan 0.000 0.540 151 T N -2.309 111.918 114.554 -0.545 0.000 2.912 151 T HA 0.624 4.974 4.350 0.000 0.000 0.299 151 T C -0.937 173.729 174.700 -0.056 0.000 1.052 151 T CA -0.654 61.283 62.100 -0.270 0.000 0.996 151 T CB 1.506 70.236 68.868 -0.231 0.000 1.070 151 T HN 0.208 nan 8.240 nan 0.000 0.465 152 F N 1.748 121.707 119.950 0.015 0.000 2.484 152 F HA 0.319 4.846 4.527 -0.000 0.000 0.360 152 F C 1.914 177.714 175.800 0.001 0.000 1.101 152 F CA -0.125 57.907 58.000 0.054 0.000 1.251 152 F CB 0.995 40.005 39.000 0.016 0.000 1.132 152 F HN 0.701 nan 8.300 nan 0.000 0.570 153 Q N 0.807 120.718 119.800 0.185 0.000 2.394 153 Q HA 0.081 4.421 4.340 0.000 0.000 0.218 153 Q C -0.088 176.014 176.000 0.169 0.000 0.907 153 Q CA 0.614 56.490 55.803 0.121 0.000 0.919 153 Q CB 0.581 29.361 28.738 0.071 0.000 1.051 153 Q HN 0.508 nan 8.270 nan 0.000 0.538 154 E N 0.819 121.167 120.200 0.247 0.000 3.568 154 E HA 0.133 4.483 4.350 0.000 0.000 0.213 154 E C -2.145 174.667 176.600 0.352 0.000 1.197 154 E CA -1.420 55.175 56.400 0.325 0.000 1.126 154 E CB 1.169 31.091 29.700 0.370 0.000 1.285 154 E HN 0.184 nan 8.360 nan 0.000 0.418 155 P HA -0.171 nan 4.420 nan 0.000 0.218 155 P C 1.505 178.801 177.300 -0.007 0.000 1.149 155 P CA 0.718 63.831 63.100 0.021 0.000 0.817 155 P CB 0.072 31.687 31.700 -0.141 0.000 0.785 156 F N -0.176 119.709 119.950 -0.108 0.000 2.161 156 F HA -0.105 4.422 4.527 0.000 0.000 0.300 156 F C 1.397 176.963 175.800 -0.390 0.000 1.089 156 F CA 1.409 59.229 58.000 -0.299 0.000 1.282 156 F CB -0.703 38.047 39.000 -0.417 0.000 1.010 156 F HN -0.187 nan 8.300 nan 0.000 0.485 157 W N -0.251 121.105 121.300 0.092 0.000 3.290 157 W HA 0.304 4.964 4.660 0.000 0.000 0.287 157 W C 0.597 177.139 176.519 0.037 0.000 1.288 157 W CA -0.211 57.148 57.345 0.025 0.000 1.725 157 W CB -0.136 29.398 29.460 0.122 0.000 1.103 157 W HN -0.164 nan 8.180 nan 0.000 0.670 158 L N 1.699 123.034 121.223 0.186 0.000 4.001 158 L HA -0.402 3.938 4.340 0.000 0.000 0.413 158 L C 0.665 177.798 176.870 0.437 0.000 1.185 158 L CA 1.233 56.217 54.840 0.241 0.000 0.963 158 L CB -1.176 40.974 42.059 0.152 0.000 1.976 158 L HN 0.310 nan 8.230 nan 0.000 0.939 159 E N -0.717 119.713 120.200 0.384 0.000 2.660 159 E HA -0.265 4.085 4.350 0.000 0.000 0.260 159 E C 0.656 177.301 176.600 0.074 0.000 1.122 159 E CA 1.178 57.699 56.400 0.202 0.000 0.755 159 E CB -1.381 28.349 29.700 0.049 0.000 1.345 159 E HN 0.984 nan 8.360 nan 0.000 0.421 160 D N -2.401 118.091 120.400 0.152 0.000 2.523 160 D HA 0.228 4.868 4.640 0.000 0.000 0.269 160 D C 1.084 177.447 176.300 0.106 0.000 1.374 160 D CA 0.488 54.534 54.000 0.076 0.000 0.820 160 D CB -0.236 40.616 40.800 0.086 0.000 1.211 160 D HN 0.231 nan 8.370 nan 0.000 0.502 161 G N 0.309 109.211 108.800 0.170 0.000 2.148 161 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 161 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 161 G C 0.794 175.865 174.900 0.286 0.000 0.981 161 G CA 1.384 46.583 45.100 0.165 0.000 0.670 161 G HN 0.830 nan 8.290 nan 0.000 0.528 162 T N -2.345 112.373 114.554 0.273 0.000 2.813 162 T HA 0.742 5.092 4.350 0.000 0.000 0.188 162 T C 0.716 175.479 174.700 0.106 0.000 0.698 162 T CA 1.157 63.371 62.100 0.189 0.000 2.089 162 T CB 0.874 69.825 68.868 0.137 0.000 2.834 162 T HN 1.822 nan 8.240 nan 0.000 0.370 163 S N -0.406 115.260 115.700 -0.057 0.000 2.543 163 S HA 0.486 4.956 4.470 0.000 0.000 0.274 163 S C 0.106 174.518 174.600 -0.313 0.000 1.149 163 S CA -0.680 57.316 58.200 -0.339 0.000 0.866 163 S CB 1.517 64.486 63.200 -0.385 0.000 1.111 163 S HN 0.572 nan 8.310 nan 0.000 0.457 164 L N 2.836 123.777 121.223 -0.470 0.000 2.109 164 L HA 0.273 4.613 4.340 0.000 0.000 0.207 164 L C 2.248 178.955 176.870 -0.272 0.000 1.086 164 L CA 2.565 57.208 54.840 -0.328 0.000 0.760 164 L CB -1.123 40.737 42.059 -0.332 0.000 0.910 164 L HN 1.033 nan 8.230 nan 0.000 0.437 165 G N -0.557 108.062 108.800 -0.301 0.000 2.442 165 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 165 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 165 G C 1.267 176.069 174.900 -0.164 0.000 1.141 165 G CA 0.857 45.843 45.100 -0.191 0.000 0.763 165 G HN 0.480 nan 8.290 nan 0.000 0.554 166 N N 0.631 119.221 118.700 -0.183 0.000 2.398 166 N HA -0.017 4.723 4.740 0.000 0.000 0.188 166 N C 2.202 177.576 175.510 -0.227 0.000 1.122 166 N CA 0.833 53.781 53.050 -0.169 0.000 0.866 166 N CB 0.291 38.691 38.487 -0.143 0.000 0.970 166 N HN 0.424 nan 8.380 nan 0.000 0.462 167 S N 0.054 115.628 115.700 -0.211 0.000 2.547 167 S HA 0.040 4.510 4.470 0.000 0.000 0.235 167 S C 1.627 176.074 174.600 -0.256 0.000 0.980 167 S CA 0.201 58.291 58.200 -0.184 0.000 0.941 167 S CB -0.435 62.735 63.200 -0.051 0.000 0.763 167 S HN 0.255 nan 8.310 nan 0.000 0.532 168 L N 0.245 121.283 121.223 -0.307 0.000 2.551 168 L HA 0.131 4.471 4.340 0.000 0.000 0.228 168 L C 2.164 178.977 176.870 -0.094 0.000 1.153 168 L CA 0.376 54.994 54.840 -0.370 0.000 0.851 168 L CB -0.595 41.286 42.059 -0.296 0.000 0.959 168 L HN 0.353 nan 8.230 nan 0.000 0.451 169 I N -0.995 119.444 120.570 -0.218 0.000 3.001 169 I HA -0.128 4.042 4.170 0.000 0.000 0.268 169 I C 0.507 176.545 176.117 -0.131 0.000 1.267 169 I CA 0.604 61.789 61.300 -0.192 0.000 1.472 169 I CB -0.156 37.657 38.000 -0.311 0.000 1.089 169 I HN -0.067 nan 8.210 nan 0.000 0.468 170 Y N 1.327 121.672 120.300 0.076 0.000 2.335 170 Y HA 0.481 5.031 4.550 -0.000 0.000 0.323 170 Y C -1.995 173.962 175.900 0.095 0.000 1.224 170 Y CA -3.658 54.500 58.100 0.097 0.000 1.241 170 Y CB -0.680 37.824 38.460 0.073 0.000 1.235 170 Y HN -0.076 nan 8.280 nan 0.000 0.492 171 P HA 0.016 nan 4.420 nan 0.000 0.262 171 P C -0.644 176.690 177.300 0.057 0.000 1.182 171 P CA 0.973 64.051 63.100 -0.036 0.000 0.761 171 P CB 0.171 31.788 31.700 -0.138 0.000 0.795 172 H N 0.953 119.960 119.070 -0.105 0.000 2.967 172 H HA 0.499 5.055 4.556 0.000 0.000 0.318 172 H C -1.567 173.681 175.328 -0.134 0.000 1.375 172 H CA -0.863 55.097 56.048 -0.147 0.000 1.132 172 H CB 1.119 30.754 29.762 -0.211 0.000 1.848 172 H HN 0.334 nan 8.280 nan 0.000 0.524 173 Q N 0.051 119.811 119.800 -0.067 0.000 2.565 173 Q HA 0.264 4.604 4.340 0.000 0.000 0.294 173 Q C -1.598 174.413 176.000 0.019 0.000 1.005 173 Q CA -0.730 55.064 55.803 -0.014 0.000 0.771 173 Q CB 3.167 31.892 28.738 -0.022 0.000 1.486 173 Q HN 0.592 nan 8.270 nan 0.000 0.422 174 W N 0.987 122.328 121.300 0.068 0.000 2.761 174 W HA 0.587 5.247 4.660 -0.000 0.000 0.340 174 W C -0.378 176.154 176.519 0.022 0.000 1.072 174 W CA -0.343 57.035 57.345 0.054 0.000 1.215 174 W CB 1.143 30.641 29.460 0.063 0.000 1.420 174 W HN 0.357 nan 8.180 nan 0.000 0.519 175 I N 3.844 124.580 120.570 0.278 0.000 2.412 175 I HA 0.100 4.270 4.170 0.000 0.000 0.279 175 I C -0.252 175.996 176.117 0.219 0.000 1.063 175 I CA -0.582 60.820 61.300 0.171 0.000 1.193 175 I CB 0.250 38.295 38.000 0.076 0.000 1.370 175 I HN 0.299 nan 8.210 nan 0.000 0.479 176 N N 6.131 124.944 118.700 0.187 0.000 2.485 176 N HA 0.290 5.030 4.740 0.000 0.000 0.243 176 N C 0.916 176.498 175.510 0.121 0.000 0.987 176 N CA -0.300 52.837 53.050 0.145 0.000 0.940 176 N CB 1.100 39.616 38.487 0.049 0.000 1.122 176 N HN 0.500 nan 8.380 nan 0.000 0.509 177 L N 2.809 124.123 121.223 0.152 0.000 2.137 177 L HA -0.264 4.076 4.340 0.000 0.000 0.213 177 L C 2.160 179.084 176.870 0.090 0.000 1.085 177 L CA 1.407 56.323 54.840 0.126 0.000 0.760 177 L CB -0.321 41.825 42.059 0.144 0.000 0.893 177 L HN 0.639 nan 8.230 nan 0.000 0.434 178 R N -1.477 119.066 120.500 0.072 0.000 2.280 178 R HA -0.018 4.322 4.340 0.000 0.000 0.207 178 R C 1.345 177.666 176.300 0.035 0.000 1.043 178 R CA 1.287 57.415 56.100 0.046 0.000 1.006 178 R CB -0.351 29.963 30.300 0.024 0.000 0.885 178 R HN 0.160 nan 8.270 nan 0.000 0.467 179 T N -0.017 114.562 114.554 0.042 0.000 3.221 179 T HA 0.090 4.440 4.350 0.000 0.000 0.250 179 T C -0.075 174.651 174.700 0.044 0.000 0.988 179 T CA 0.239 62.360 62.100 0.035 0.000 1.163 179 T CB 0.206 69.090 68.868 0.026 0.000 1.098 179 T HN 0.405 nan 8.240 nan 0.000 0.422 180 N N 1.104 119.839 118.700 0.057 0.000 2.312 180 N HA 0.275 5.015 4.740 0.000 0.000 0.296 180 N C -0.313 175.228 175.510 0.051 0.000 1.193 180 N CA -0.688 52.393 53.050 0.052 0.000 0.773 180 N CB 1.425 39.943 38.487 0.052 0.000 1.435 180 N HN -0.017 nan 8.380 nan 0.000 0.484 181 N N -0.855 117.864 118.700 0.032 0.000 2.392 181 N HA -0.020 4.720 4.740 0.000 0.000 0.177 181 N C -0.636 174.858 175.510 -0.026 0.000 1.066 181 N CA 0.341 53.400 53.050 0.015 0.000 0.895 181 N CB 0.344 38.843 38.487 0.019 0.000 0.988 181 N HN 0.773 nan 8.380 nan 0.000 0.457 182 S N -1.222 114.455 115.700 -0.040 0.000 2.643 182 S HA 0.665 5.135 4.470 0.000 0.000 0.266 182 S C -1.695 172.838 174.600 -0.113 0.000 1.130 182 S CA -0.832 57.283 58.200 -0.141 0.000 0.817 182 S CB 1.457 64.489 63.200 -0.280 0.000 1.107 182 S HN 0.159 nan 8.310 nan 0.000 0.471 183 A N 0.308 123.009 122.820 -0.199 0.000 2.401 183 A HA 0.899 5.219 4.320 0.000 0.000 0.310 183 A C -0.635 176.881 177.584 -0.114 0.000 1.075 183 A CA -0.758 51.210 52.037 -0.115 0.000 0.746 183 A CB 1.807 20.748 19.000 -0.098 0.000 1.277 183 A HN 0.984 nan 8.150 nan 0.000 0.425 184 T N 3.223 117.765 114.554 -0.020 0.000 2.949 184 T HA 0.533 4.883 4.350 0.000 0.000 0.300 184 T C -1.051 173.631 174.700 -0.031 0.000 0.988 184 T CA -0.359 61.763 62.100 0.036 0.000 0.993 184 T CB 0.671 69.616 68.868 0.129 0.000 0.984 184 T HN 0.416 nan 8.240 nan 0.000 0.442 185 L N 3.809 124.990 121.223 -0.070 0.000 2.365 185 L HA 0.634 4.974 4.340 0.000 0.000 0.273 185 L C -0.580 176.183 176.870 -0.178 0.000 1.000 185 L CA -0.784 53.970 54.840 -0.144 0.000 0.819 185 L CB 1.690 43.634 42.059 -0.191 0.000 1.284 185 L HN 0.600 nan 8.230 nan 0.000 0.418 186 I N 4.088 124.504 120.570 -0.256 0.000 2.362 186 I HA 0.416 4.586 4.170 0.000 0.000 0.289 186 I C -0.277 175.604 176.117 -0.392 0.000 0.994 186 I CA 0.019 61.098 61.300 -0.369 0.000 1.158 186 I CB 1.455 39.068 38.000 -0.645 0.000 1.315 186 I HN 0.309 nan 8.210 nan 0.000 0.451 187 L N 8.731 129.742 121.223 -0.354 0.000 2.341 187 L HA 0.670 5.010 4.340 0.000 0.000 0.278 187 L C -2.402 174.401 176.870 -0.110 0.000 1.005 187 L CA -1.709 52.908 54.840 -0.371 0.000 0.818 187 L CB 1.654 43.176 42.059 -0.894 0.000 1.259 187 L HN 0.336 nan 8.230 nan 0.000 0.418 188 P HA 0.097 nan 4.420 nan 0.000 0.280 188 P C -1.318 176.247 177.300 0.440 0.000 1.272 188 P CA -0.565 62.655 63.100 0.199 0.000 0.819 188 P CB 0.951 32.775 31.700 0.206 0.000 1.122 189 Y N 1.535 121.945 120.300 0.183 0.000 2.425 189 Y HA 0.317 4.867 4.550 -0.000 0.000 0.331 189 Y C -0.188 175.803 175.900 0.152 0.000 1.157 189 Y CA 0.242 58.456 58.100 0.190 0.000 1.372 189 Y CB 0.284 38.728 38.460 -0.026 0.000 1.253 189 Y HN 0.199 nan 8.280 nan 0.000 0.536 190 V N 4.587 124.199 119.914 -0.504 0.000 2.577 190 V HA 0.688 4.808 4.120 0.000 0.000 0.303 190 V C -1.066 174.569 176.094 -0.764 0.000 1.042 190 V CA -0.657 61.315 62.300 -0.548 0.000 0.872 190 V CB 1.522 33.038 31.823 -0.513 0.000 0.998 190 V HN 0.906 nan 8.190 nan 0.000 0.423 191 N N 2.661 121.076 118.700 -0.476 0.000 3.322 191 N HA 0.603 5.343 4.740 0.000 0.000 0.233 191 N C 0.072 175.520 175.510 -0.104 0.000 1.399 191 N CA 0.083 52.971 53.050 -0.269 0.000 0.894 191 N CB 2.081 40.419 38.487 -0.250 0.000 1.440 191 N HN 0.931 nan 8.380 nan 0.000 0.503 192 A N 0.659 123.456 122.820 -0.038 0.000 2.275 192 A HA 0.340 4.660 4.320 0.000 0.000 0.212 192 A C 0.614 178.204 177.584 0.011 0.000 1.201 192 A CA 0.353 52.378 52.037 -0.021 0.000 0.843 192 A CB -0.767 18.219 19.000 -0.024 0.000 0.873 192 A HN 0.517 nan 8.150 nan 0.000 0.492 193 I N -6.465 114.130 120.570 0.043 0.000 3.074 193 I HA 0.524 4.694 4.170 0.000 0.000 0.310 193 I C -2.491 173.687 176.117 0.101 0.000 1.153 193 I CA -2.604 58.731 61.300 0.058 0.000 0.993 193 I CB 1.250 39.285 38.000 0.058 0.000 1.237 193 I HN -0.219 nan 8.210 nan 0.000 0.443 194 P HA 0.001 nan 4.420 nan 0.000 0.215 194 P C -0.017 177.279 177.300 -0.007 0.000 1.153 194 P CA 1.627 64.749 63.100 0.037 0.000 0.853 194 P CB 0.187 31.880 31.700 -0.011 0.000 0.788 195 M N -3.033 116.554 119.600 -0.021 0.000 2.779 195 M HA 0.423 4.903 4.480 0.000 0.000 0.277 195 M C -1.312 174.996 176.300 0.013 0.000 1.284 195 M CA -0.711 54.517 55.300 -0.120 0.000 0.801 195 M CB 2.566 35.032 32.600 -0.223 0.000 1.712 195 M HN -0.295 nan 8.290 nan 0.000 0.453 196 D N -0.362 120.045 120.400 0.011 0.000 2.671 196 D HA 0.228 4.868 4.640 0.000 0.000 0.273 196 D C -1.563 174.803 176.300 0.111 0.000 1.264 196 D CA -0.158 53.903 54.000 0.102 0.000 0.788 196 D CB 2.171 43.149 40.800 0.296 0.000 1.324 196 D HN 0.494 nan 8.370 nan 0.000 0.424 197 S N 0.206 115.988 115.700 0.137 0.000 2.510 197 S HA 0.465 4.935 4.470 0.000 0.000 0.279 197 S C 1.084 175.847 174.600 0.272 0.000 1.284 197 S CA 0.407 58.715 58.200 0.180 0.000 1.059 197 S CB 0.853 64.182 63.200 0.215 0.000 0.901 197 S HN 0.464 nan 8.310 nan 0.000 0.491 198 A N 5.143 128.123 122.820 0.266 0.000 2.015 198 A HA 0.029 4.349 4.320 0.000 0.000 0.219 198 A C 1.820 179.525 177.584 0.201 0.000 1.163 198 A CA 1.354 53.528 52.037 0.228 0.000 0.646 198 A CB -0.694 18.337 19.000 0.052 0.000 0.806 198 A HN 1.076 nan 8.150 nan 0.000 0.448 199 I N -4.842 115.843 120.570 0.192 0.000 3.603 199 I HA 0.250 4.420 4.170 0.000 0.000 0.297 199 I C 1.865 178.114 176.117 0.219 0.000 1.269 199 I CA 0.912 62.326 61.300 0.189 0.000 1.361 199 I CB 0.055 38.147 38.000 0.155 0.000 1.063 199 I HN 0.190 nan 8.210 nan 0.000 0.448 200 R N 0.053 120.690 120.500 0.228 0.000 2.344 200 R HA 0.237 4.577 4.340 0.000 0.000 0.209 200 R C 0.027 176.492 176.300 0.275 0.000 0.886 200 R CA -0.006 56.229 56.100 0.225 0.000 1.040 200 R CB 0.517 30.928 30.300 0.186 0.000 1.114 200 R HN 0.482 nan 8.270 nan 0.000 0.547 201 H N -0.206 118.960 119.070 0.160 0.000 2.782 201 H HA 0.326 4.882 4.556 0.000 0.000 0.347 201 H C -1.429 174.002 175.328 0.171 0.000 1.038 201 H CA -0.665 55.468 56.048 0.142 0.000 1.255 201 H CB 1.953 31.793 29.762 0.129 0.000 1.623 201 H HN -0.001 nan 8.280 nan 0.000 0.525 202 S N 4.385 120.148 115.700 0.106 0.000 2.422 202 S HA 0.096 4.566 4.470 0.000 0.000 0.308 202 S C 0.880 175.360 174.600 -0.199 0.000 1.097 202 S CA -0.875 57.334 58.200 0.016 0.000 1.099 202 S CB 0.795 64.046 63.200 0.086 0.000 0.976 202 S HN 0.680 nan 8.310 nan 0.000 0.471 203 N N 1.826 120.419 118.700 -0.177 0.000 2.207 203 N HA -0.001 4.739 4.740 0.000 0.000 0.182 203 N C -0.195 175.169 175.510 -0.243 0.000 1.020 203 N CA 0.955 53.824 53.050 -0.301 0.000 0.858 203 N CB 0.111 38.510 38.487 -0.146 0.000 0.991 203 N HN 0.569 nan 8.380 nan 0.000 0.427 204 W N 0.265 121.566 121.300 0.002 0.000 2.799 204 W HA 0.423 5.083 4.660 -0.000 0.000 0.349 204 W C -0.579 175.915 176.519 -0.042 0.000 1.100 204 W CA -0.491 56.840 57.345 -0.022 0.000 1.174 204 W CB 1.519 30.968 29.460 -0.018 0.000 1.427 204 W HN -0.407 nan 8.180 nan 0.000 0.547 205 T N 3.255 117.964 114.554 0.258 0.000 2.879 205 T HA 0.363 4.713 4.350 0.000 0.000 0.290 205 T C -1.180 173.609 174.700 0.149 0.000 0.993 205 T CA -0.626 61.579 62.100 0.176 0.000 0.975 205 T CB 0.773 69.734 68.868 0.157 0.000 0.981 205 T HN 0.253 nan 8.240 nan 0.000 0.439 206 L N 3.707 125.034 121.223 0.173 0.000 2.260 206 L HA 0.741 5.081 4.340 0.000 0.000 0.289 206 L C -0.294 176.770 176.870 0.324 0.000 1.057 206 L CA -0.445 54.487 54.840 0.154 0.000 0.811 206 L CB 0.417 42.521 42.059 0.075 0.000 1.184 206 L HN 0.773 nan 8.230 nan 0.000 0.429 207 A N 6.840 129.804 122.820 0.239 0.000 2.342 207 A HA 0.758 5.078 4.320 0.000 0.000 0.323 207 A C -0.833 176.890 177.584 0.232 0.000 1.125 207 A CA -0.551 51.696 52.037 0.351 0.000 0.785 207 A CB 1.159 20.342 19.000 0.306 0.000 1.221 207 A HN 0.719 nan 8.150 nan 0.000 0.463 208 I N 3.140 123.916 120.570 0.343 0.000 2.439 208 I HA 0.392 4.562 4.170 0.000 0.000 0.283 208 I C -1.071 175.160 176.117 0.191 0.000 1.023 208 I CA -0.073 61.362 61.300 0.225 0.000 1.100 208 I CB 1.491 39.666 38.000 0.292 0.000 1.238 208 I HN 0.487 nan 8.210 nan 0.000 0.445 209 I N 7.750 128.288 120.570 -0.054 0.000 2.466 209 I HA 0.382 4.552 4.170 0.000 0.000 0.289 209 I C -2.552 173.487 176.117 -0.131 0.000 1.026 209 I CA -2.074 59.121 61.300 -0.175 0.000 1.078 209 I CB 2.351 40.133 38.000 -0.364 0.000 1.249 209 I HN 0.208 nan 8.210 nan 0.000 0.429 210 P HA 0.124 nan 4.420 nan 0.000 0.276 210 P C 0.403 177.751 177.300 0.080 0.000 1.253 210 P CA -0.060 63.030 63.100 -0.016 0.000 0.766 210 P CB 1.207 32.947 31.700 0.066 0.000 0.845 211 V N 2.700 122.713 119.914 0.166 0.000 2.922 211 V HA 0.227 4.347 4.120 0.000 0.000 0.242 211 V C 0.914 177.122 176.094 0.191 0.000 1.094 211 V CA 0.938 63.346 62.300 0.180 0.000 1.106 211 V CB -0.182 31.816 31.823 0.291 0.000 0.799 211 V HN 0.511 nan 8.190 nan 0.000 0.474 212 A N 2.554 125.519 122.820 0.242 0.000 2.285 212 A HA 0.717 5.037 4.320 0.000 0.000 0.310 212 A C -2.686 175.079 177.584 0.302 0.000 1.266 212 A CA -1.622 50.539 52.037 0.207 0.000 0.832 212 A CB 0.562 19.661 19.000 0.165 0.000 1.163 212 A HN 0.182 nan 8.150 nan 0.000 0.499 213 P HA 0.067 nan 4.420 nan 0.000 0.268 213 P C -0.269 177.085 177.300 0.090 0.000 1.208 213 P CA -0.205 63.049 63.100 0.256 0.000 0.777 213 P CB 0.740 32.530 31.700 0.151 0.000 0.875 214 L N 3.180 124.292 121.223 -0.184 0.000 2.418 214 L HA 0.185 4.525 4.340 0.000 0.000 0.274 214 L C 0.219 176.980 176.870 -0.181 0.000 1.135 214 L CA 0.873 55.419 54.840 -0.489 0.000 0.870 214 L CB -0.476 40.852 42.059 -1.218 0.000 1.154 214 L HN 0.249 nan 8.230 nan 0.000 0.462 215 K N 4.693 125.059 120.400 -0.056 0.000 2.395 215 K HA 0.447 4.767 4.320 0.000 0.000 0.247 215 K C -1.507 175.143 176.600 0.083 0.000 0.973 215 K CA -0.653 55.644 56.287 0.017 0.000 0.828 215 K CB 2.474 34.988 32.500 0.023 0.000 1.272 215 K HN 0.486 nan 8.250 nan 0.000 0.439 216 Y N -0.892 119.333 120.300 -0.125 0.000 2.638 216 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 216 Y C -0.410 175.410 175.900 -0.133 0.000 1.084 216 Y CA -0.900 57.048 58.100 -0.254 0.000 1.068 216 Y CB 1.786 40.027 38.460 -0.366 0.000 1.294 216 Y HN 0.630 nan 8.280 nan 0.000 0.480 217 A N 1.749 124.282 122.820 -0.479 0.000 2.346 217 A HA 0.689 5.009 4.320 0.000 0.000 0.242 217 A C -0.078 177.243 177.584 -0.439 0.000 1.323 217 A CA 0.842 52.661 52.037 -0.363 0.000 0.940 217 A CB -1.463 17.434 19.000 -0.172 0.000 0.943 217 A HN 1.153 nan 8.150 nan 0.000 0.501 218 A N -0.643 121.941 122.820 -0.394 0.000 2.564 218 A HA 0.596 4.916 4.320 0.000 0.000 0.291 218 A C 0.518 178.117 177.584 0.025 0.000 1.102 218 A CA 0.118 52.047 52.037 -0.181 0.000 0.660 218 A CB 0.353 19.217 19.000 -0.228 0.000 1.283 218 A HN 0.157 nan 8.150 nan 0.000 0.430 219 E N -0.219 120.008 120.200 0.046 0.000 2.340 219 E HA -0.036 4.314 4.350 0.000 0.000 0.194 219 E C 1.402 178.055 176.600 0.089 0.000 0.996 219 E CA 1.711 58.148 56.400 0.061 0.000 0.869 219 E CB -0.951 28.767 29.700 0.029 0.000 0.835 219 E HN 0.783 nan 8.360 nan 0.000 0.493 220 T N -0.639 113.985 114.554 0.117 0.000 2.571 220 T HA -0.084 4.266 4.350 0.000 0.000 0.255 220 T C 0.961 175.700 174.700 0.066 0.000 1.100 220 T CA 1.502 63.659 62.100 0.094 0.000 1.199 220 T CB -1.020 67.905 68.868 0.095 0.000 0.870 220 T HN 0.320 nan 8.240 nan 0.000 0.399 221 T N 2.796 117.392 114.554 0.070 0.000 0.564 221 T HA -0.049 4.301 4.350 0.000 0.000 0.771 221 T C -2.877 171.700 174.700 -0.205 0.000 0.992 221 T CA -0.344 61.551 62.100 -0.342 0.000 4.064 221 T CB -1.165 67.501 68.868 -0.337 0.000 2.295 221 T HN 0.550 nan 8.240 nan 0.000 0.396 222 P HA 0.408 nan 4.420 nan 0.000 0.273 222 P C -0.051 177.192 177.300 -0.096 0.000 1.250 222 P CA -0.926 62.109 63.100 -0.108 0.000 0.793 222 P CB 0.347 31.993 31.700 -0.089 0.000 1.011 223 L N 1.662 122.855 121.223 -0.052 0.000 2.534 223 L HA 0.106 4.446 4.340 0.000 0.000 0.271 223 L C -0.787 176.056 176.870 -0.045 0.000 1.178 223 L CA 0.397 55.219 54.840 -0.030 0.000 0.907 223 L CB -0.307 41.748 42.059 -0.007 0.000 1.164 223 L HN 0.004 nan 8.230 nan 0.000 0.482 224 V N 8.531 128.422 119.914 -0.037 0.000 2.293 224 V HA 0.428 4.548 4.120 0.000 0.000 0.275 224 V C -2.010 174.120 176.094 0.060 0.000 1.021 224 V CA -1.221 61.055 62.300 -0.040 0.000 0.815 224 V CB 0.928 32.670 31.823 -0.134 0.000 1.025 224 V HN 0.776 nan 8.190 nan 0.000 0.448 225 P HA 0.548 nan 4.420 nan 0.000 0.280 225 P C -0.721 176.558 177.300 -0.034 0.000 1.272 225 P CA -0.562 62.539 63.100 0.002 0.000 0.819 225 P CB 1.284 32.968 31.700 -0.027 0.000 1.122 226 I N 0.319 120.806 120.570 -0.138 0.000 2.436 226 I HA 0.343 4.513 4.170 0.000 0.000 0.289 226 I C -0.370 175.604 176.117 -0.238 0.000 1.010 226 I CA -0.267 60.894 61.300 -0.232 0.000 1.098 226 I CB 1.985 39.713 38.000 -0.453 0.000 1.266 226 I HN 0.127 nan 8.210 nan 0.000 0.434 227 T N 5.331 119.757 114.554 -0.215 0.000 2.841 227 T HA 0.501 4.851 4.350 0.000 0.000 0.283 227 T C -0.422 174.110 174.700 -0.280 0.000 1.000 227 T CA -0.500 61.471 62.100 -0.214 0.000 0.977 227 T CB 2.268 71.050 68.868 -0.143 0.000 0.979 227 T HN 0.145 nan 8.240 nan 0.000 0.446 228 V N 3.521 123.220 119.914 -0.359 0.000 2.384 228 V HA 0.523 4.643 4.120 0.000 0.000 0.287 228 V C 0.035 175.952 176.094 -0.294 0.000 1.020 228 V CA -0.560 61.478 62.300 -0.437 0.000 0.850 228 V CB 1.716 33.035 31.823 -0.839 0.000 0.987 228 V HN 1.001 nan 8.190 nan 0.000 0.436 229 T N 6.733 121.179 114.554 -0.180 0.000 2.792 229 T HA 0.727 5.077 4.350 0.000 0.000 0.280 229 T C -0.461 174.269 174.700 0.051 0.000 0.990 229 T CA -0.173 61.895 62.100 -0.052 0.000 0.960 229 T CB 1.063 69.889 68.868 -0.070 0.000 0.939 229 T HN 0.384 nan 8.240 nan 0.000 0.439 230 I N 2.092 122.745 120.570 0.138 0.000 2.647 230 I HA 0.738 4.908 4.170 0.000 0.000 0.295 230 I C -0.407 175.877 176.117 0.279 0.000 1.078 230 I CA -1.158 60.244 61.300 0.170 0.000 1.048 230 I CB 2.061 40.022 38.000 -0.066 0.000 1.239 230 I HN 0.684 nan 8.210 nan 0.000 0.421 231 A N 6.613 129.546 122.820 0.188 0.000 2.343 231 A HA 0.832 5.152 4.320 0.000 0.000 0.308 231 A C -2.836 174.771 177.584 0.038 0.000 1.092 231 A CA -1.693 50.293 52.037 -0.086 0.000 0.751 231 A CB 1.138 19.631 19.000 -0.845 0.000 1.203 231 A HN 0.312 nan 8.150 nan 0.000 0.452 232 P HA 0.423 nan 4.420 nan 0.000 0.275 232 P C -0.577 176.599 177.300 -0.207 0.000 1.228 232 P CA 0.203 63.133 63.100 -0.283 0.000 0.786 232 P CB 0.664 32.238 31.700 -0.209 0.000 0.927 233 M N 1.409 120.841 119.600 -0.281 0.000 2.446 233 M HA 0.231 4.711 4.480 0.000 0.000 0.294 233 M C -0.213 176.003 176.300 -0.140 0.000 1.158 233 M CA -0.728 54.476 55.300 -0.160 0.000 0.899 233 M CB 2.076 34.595 32.600 -0.134 0.000 1.687 233 M HN 0.278 nan 8.290 nan 0.000 0.455 234 E N 0.698 120.856 120.200 -0.070 0.000 2.183 234 E HA -0.147 4.203 4.350 0.000 0.000 0.196 234 E C -0.375 176.143 176.600 -0.137 0.000 1.364 234 E CA 0.972 57.330 56.400 -0.070 0.000 0.700 234 E CB -1.622 28.050 29.700 -0.047 0.000 1.106 234 E HN 0.884 nan 8.360 nan 0.000 0.347 235 T N -1.041 113.452 114.554 -0.102 0.000 2.913 235 T HA 0.570 4.920 4.350 0.000 0.000 0.287 235 T C 0.318 174.892 174.700 -0.211 0.000 1.008 235 T CA -0.724 61.267 62.100 -0.182 0.000 1.067 235 T CB 2.489 71.379 68.868 0.037 0.000 0.996 235 T HN 0.305 nan 8.240 nan 0.000 0.513 236 E N 1.160 121.075 120.200 -0.475 0.000 2.352 236 E HA 0.399 4.749 4.350 0.000 0.000 0.280 236 E C -2.032 174.214 176.600 -0.589 0.000 0.930 236 E CA -1.048 55.154 56.400 -0.329 0.000 0.765 236 E CB 1.397 30.961 29.700 -0.226 0.000 1.219 236 E HN 0.686 nan 8.360 nan 0.000 0.434 237 Y N 1.117 121.250 120.300 -0.279 0.000 2.462 237 Y HA 0.515 5.065 4.550 0.000 0.000 0.346 237 Y C -0.431 175.241 175.900 -0.380 0.000 0.976 237 Y CA -0.825 57.024 58.100 -0.419 0.000 1.044 237 Y CB 2.374 40.308 38.460 -0.878 0.000 1.230 237 Y HN 0.566 nan 8.280 nan 0.000 0.455 238 N N -0.483 118.198 118.700 -0.033 0.000 2.405 238 N HA 0.621 5.361 4.740 0.000 0.000 0.285 238 N C -0.466 175.204 175.510 0.266 0.000 1.262 238 N CA -0.309 52.797 53.050 0.094 0.000 0.773 238 N CB 2.094 40.600 38.487 0.031 0.000 1.490 238 N HN 0.895 nan 8.380 nan 0.000 0.486 239 G N 0.370 109.350 108.800 0.301 0.000 2.368 239 G HA2 -0.211 3.749 3.960 0.000 0.000 0.290 239 G HA3 -0.211 3.749 3.960 0.000 0.000 0.290 239 G C -0.709 174.391 174.900 0.334 0.000 1.098 239 G CA -0.336 44.975 45.100 0.353 0.000 1.073 239 G HN 0.450 nan 8.290 nan 0.000 0.511 240 L N 0.595 121.982 121.223 0.274 0.000 2.416 240 L HA 0.820 5.160 4.340 0.000 0.000 0.272 240 L C 0.874 177.785 176.870 0.069 0.000 1.161 240 L CA 0.593 55.486 54.840 0.087 0.000 0.845 240 L CB 0.383 42.471 42.059 0.049 0.000 1.119 240 L HN 0.803 nan 8.230 nan 0.000 0.464 241 R N 3.228 123.758 120.500 0.050 0.000 3.985 241 R HA 0.502 4.842 4.340 0.000 0.000 0.253 241 R C -0.832 175.518 176.300 0.084 0.000 0.994 241 R CA -1.053 55.080 56.100 0.056 0.000 0.806 241 R CB 0.337 30.658 30.300 0.035 0.000 1.750 241 R HN 0.551 nan 8.270 nan 0.000 0.388 242 R N 0.831 121.331 120.500 -0.000 0.000 2.652 242 R HA 0.666 5.006 4.340 0.000 0.000 0.271 242 R C -0.561 175.505 176.300 -0.390 0.000 1.129 242 R CA -0.201 55.838 56.100 -0.103 0.000 1.200 242 R CB 0.523 30.765 30.300 -0.095 0.000 1.146 242 R HN 0.545 nan 8.270 nan 0.000 0.581 243 A N 1.743 124.080 122.820 -0.805 0.000 2.363 243 A HA 0.454 4.774 4.320 0.000 0.000 0.270 243 A C -0.222 177.132 177.584 -0.383 0.000 1.121 243 A CA -0.709 50.789 52.037 -0.899 0.000 0.800 243 A CB 0.144 18.392 19.000 -1.253 0.000 1.052 243 A HN 0.665 nan 8.150 nan 0.000 0.493 244 I N 2.444 122.871 120.570 -0.238 0.000 2.476 244 I HA 0.302 4.472 4.170 0.000 0.000 0.281 244 I C 0.951 177.029 176.117 -0.065 0.000 1.040 244 I CA -0.350 60.882 61.300 -0.112 0.000 1.094 244 I CB 1.962 39.931 38.000 -0.053 0.000 1.219 244 I HN 0.754 nan 8.210 nan 0.000 0.450 245 A N 4.214 127.004 122.820 -0.050 0.000 2.132 245 A HA 0.226 4.546 4.320 0.000 0.000 0.213 245 A C 0.848 178.463 177.584 0.053 0.000 1.154 245 A CA 0.853 52.887 52.037 -0.005 0.000 0.753 245 A CB 0.028 19.021 19.000 -0.011 0.000 0.826 245 A HN 0.687 nan 8.150 nan 0.000 0.469 246 S N -2.259 113.476 115.700 0.058 0.000 2.625 246 S HA 0.373 4.843 4.470 0.000 0.000 0.271 246 S C -0.255 174.382 174.600 0.061 0.000 1.161 246 S CA -0.333 57.938 58.200 0.117 0.000 0.820 246 S CB 0.776 64.076 63.200 0.166 0.000 1.137 246 S HN 0.029 nan 8.310 nan 0.000 0.470 247 N N 0.501 119.246 118.700 0.074 0.000 2.383 247 N HA 0.168 4.908 4.740 0.000 0.000 0.192 247 N C 0.522 175.921 175.510 -0.186 0.000 1.141 247 N CA 0.183 53.223 53.050 -0.017 0.000 0.851 247 N CB -0.158 38.368 38.487 0.065 0.000 0.976 247 N HN 0.580 nan 8.380 nan 0.000 0.465 248 Q N 0.000 119.634 119.800 -0.277 0.000 2.315 248 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 248 Q CA 0.000 55.610 55.803 -0.321 0.000 1.022 248 Q CB 0.000 28.557 28.738 -0.302 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481