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 1svn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGIXSTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGXXA GSXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 Q N 1.022 120.801 119.800 -0.034 0.000 2.259 2 Q HA 0.687 5.027 4.340 -0.001 0.000 0.249 2 Q C -0.522 175.447 176.000 -0.052 0.000 0.914 2 Q CA -0.212 55.560 55.803 -0.052 0.000 0.904 2 Q CB 0.940 29.662 28.738 -0.027 0.000 1.213 2 Q HN 0.746 nan 8.270 nan 0.000 0.428 3 S N 1.784 117.437 115.700 -0.078 0.000 2.578 3 S HA 0.520 4.990 4.470 -0.001 0.000 0.301 3 S C -1.039 173.542 174.600 -0.033 0.000 1.091 3 S CA -0.772 57.397 58.200 -0.052 0.000 1.032 3 S CB 1.832 64.993 63.200 -0.065 0.000 1.064 3 S HN 0.509 nan 8.310 nan 0.000 0.508 4 V N 3.831 123.744 119.914 -0.002 0.000 2.334 4 V HA 0.326 4.446 4.120 -0.001 0.000 0.281 4 V C -2.297 173.813 176.094 0.027 0.000 1.016 4 V CA -1.898 60.409 62.300 0.011 0.000 0.832 4 V CB 0.629 32.467 31.823 0.025 0.000 0.999 4 V HN 0.671 nan 8.190 nan 0.000 0.439 5 P HA -0.016 nan 4.420 nan 0.000 0.267 5 P C 1.025 178.348 177.300 0.039 0.000 1.200 5 P CA -0.224 62.889 63.100 0.022 0.000 0.772 5 P CB 0.439 32.110 31.700 -0.049 0.000 0.855 6 W N 2.233 123.562 121.300 0.049 0.000 2.342 6 W HA -0.131 4.530 4.660 0.002 0.000 0.297 6 W C 1.297 177.848 176.519 0.053 0.000 1.213 6 W CA 1.436 58.804 57.345 0.039 0.000 1.251 6 W CB -2.095 27.382 29.460 0.029 0.000 1.136 6 W HN 0.416 nan 8.180 nan 0.000 0.526 7 G N 2.162 110.402 108.800 -0.933 0.000 2.432 7 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 7 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 7 G C 1.472 176.258 174.900 -0.191 0.000 1.135 7 G CA 1.494 46.057 45.100 -0.895 0.000 0.767 7 G HN 0.150 nan 8.290 nan 0.000 0.550 8 I N 1.522 122.052 120.570 -0.067 0.000 2.226 8 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 8 I C 2.813 178.919 176.117 -0.018 0.000 1.100 8 I CA 1.127 62.422 61.300 -0.008 0.000 1.374 8 I CB -1.217 36.766 38.000 -0.028 0.000 1.057 8 I HN 0.095 nan 8.210 nan 0.000 0.413 9 S N 0.473 116.175 115.700 0.003 0.000 2.383 9 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 9 S C 2.079 176.697 174.600 0.030 0.000 1.026 9 S CA 0.959 59.172 58.200 0.021 0.000 0.981 9 S CB -0.175 63.065 63.200 0.068 0.000 0.818 9 S HN 0.262 nan 8.310 nan 0.000 0.472 10 R N 1.952 122.487 120.500 0.058 0.000 2.105 10 R HA -0.066 4.274 4.340 -0.001 0.000 0.239 10 R C 1.961 178.266 176.300 0.009 0.000 1.135 10 R CA 1.647 57.790 56.100 0.072 0.000 0.967 10 R CB -0.893 29.499 30.300 0.154 0.000 0.861 10 R HN 0.432 nan 8.270 nan 0.000 0.442 11 V N -1.622 118.279 119.914 -0.021 0.000 3.573 11 V HA 0.104 4.224 4.120 -0.001 0.000 0.270 11 V C 0.276 176.358 176.094 -0.020 0.000 1.221 11 V CA 0.691 62.983 62.300 -0.013 0.000 1.163 11 V CB -0.672 31.163 31.823 0.019 0.000 0.847 11 V HN 0.473 nan 8.190 nan 0.000 0.468 12 Q N -0.911 118.870 119.800 -0.032 0.000 2.502 12 Q HA -0.299 4.040 4.340 -0.001 0.000 0.273 12 Q C 1.418 177.349 176.000 -0.116 0.000 1.127 12 Q CA 0.594 56.363 55.803 -0.057 0.000 0.952 12 Q CB -1.852 26.865 28.738 -0.035 0.000 1.333 12 Q HN 0.925 nan 8.270 nan 0.000 0.494 13 A N 0.220 122.941 122.820 -0.165 0.000 1.902 13 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 13 A C -0.558 176.580 177.584 -0.744 0.000 1.181 13 A CA 1.714 53.542 52.037 -0.348 0.000 0.623 13 A CB -0.850 17.994 19.000 -0.260 0.000 0.818 13 A HN 0.376 nan 8.150 nan 0.000 0.443 14 P HA -0.137 nan 4.420 nan 0.000 0.216 14 P C 1.645 178.827 177.300 -0.197 0.000 1.150 14 P CA 1.856 64.735 63.100 -0.367 0.000 0.837 14 P CB -0.112 31.516 31.700 -0.120 0.000 0.786 15 A N -0.086 122.649 122.820 -0.142 0.000 1.933 15 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 15 A C 2.301 179.857 177.584 -0.046 0.000 1.175 15 A CA 2.056 54.054 52.037 -0.065 0.000 0.628 15 A CB -1.511 17.462 19.000 -0.045 0.000 0.814 15 A HN 0.216 nan 8.150 nan 0.000 0.444 16 A N -0.810 121.961 122.820 -0.082 0.000 1.897 16 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 16 A C 1.865 179.507 177.584 0.096 0.000 1.181 16 A CA 1.354 53.391 52.037 -0.001 0.000 0.620 16 A CB -0.953 18.052 19.000 0.007 0.000 0.821 16 A HN 0.751 nan 8.150 nan 0.000 0.443 17 H N -0.585 118.483 119.070 -0.003 0.000 2.352 17 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 17 H C 2.200 177.524 175.328 -0.006 0.000 1.097 17 H CA 0.984 57.028 56.048 -0.006 0.000 1.311 17 H CB -0.032 29.727 29.762 -0.006 0.000 1.377 17 H HN 0.568 nan 8.280 nan 0.000 0.504 18 N N 1.446 120.219 118.700 0.121 0.000 2.223 18 N HA -0.146 4.594 4.740 -0.001 0.000 0.185 18 N C 1.412 176.947 175.510 0.041 0.000 1.016 18 N CA 0.707 53.794 53.050 0.060 0.000 0.863 18 N CB 0.098 38.605 38.487 0.032 0.000 0.983 18 N HN 0.392 nan 8.380 nan 0.000 0.429 19 R N -0.547 119.975 120.500 0.036 0.000 2.313 19 R HA 0.074 4.414 4.340 -0.001 0.000 0.199 19 R C 1.042 177.353 176.300 0.018 0.000 0.958 19 R CA 0.587 56.700 56.100 0.020 0.000 1.047 19 R CB 0.192 30.499 30.300 0.013 0.000 0.955 19 R HN 0.326 nan 8.270 nan 0.000 0.481 20 G N 0.818 109.637 108.800 0.032 0.000 2.144 20 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 20 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 20 G C -0.118 174.790 174.900 0.012 0.000 0.988 20 G CA -0.548 44.561 45.100 0.015 0.000 0.659 20 G HN 0.147 nan 8.290 nan 0.000 0.522 21 L N 1.614 122.861 121.223 0.040 0.000 2.280 21 L HA 0.622 4.962 4.340 -0.001 0.000 0.287 21 L C 1.231 178.149 176.870 0.080 0.000 1.023 21 L CA 0.144 55.008 54.840 0.040 0.000 0.819 21 L CB 1.739 43.822 42.059 0.039 0.000 1.212 21 L HN 0.310 nan 8.230 nan 0.000 0.420 22 T N -2.757 111.800 114.554 0.005 0.000 3.144 22 T HA 0.272 4.622 4.350 -0.001 0.000 0.290 22 T C 1.042 175.724 174.700 -0.029 0.000 0.966 22 T CA 0.292 62.356 62.100 -0.060 0.000 0.907 22 T CB 0.826 69.607 68.868 -0.144 0.000 1.152 22 T HN 0.797 nan 8.240 nan 0.000 0.532 23 G N 1.264 110.063 108.800 -0.000 0.000 2.141 23 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.242 23 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.242 23 G C 0.159 175.064 174.900 0.008 0.000 0.982 23 G CA 0.011 45.117 45.100 0.009 0.000 0.662 23 G HN 0.740 nan 8.290 nan 0.000 0.527 24 S N 0.013 115.709 115.700 -0.007 0.000 2.546 24 S HA 0.434 4.903 4.470 -0.001 0.000 0.290 24 S C 1.752 176.358 174.600 0.011 0.000 1.290 24 S CA 1.743 59.943 58.200 0.000 0.000 1.069 24 S CB 0.350 63.543 63.200 -0.012 0.000 0.846 24 S HN 2.167 nan 8.310 nan 0.000 0.495 25 G N 2.587 111.411 108.800 0.040 0.000 2.162 25 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 25 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 25 G C 0.004 174.973 174.900 0.115 0.000 0.976 25 G CA 0.187 45.327 45.100 0.067 0.000 0.655 25 G HN 0.820 nan 8.290 nan 0.000 0.533 26 V N 0.319 120.304 119.914 0.118 0.000 2.435 26 V HA 0.528 4.648 4.120 -0.001 0.000 0.290 26 V C 0.368 176.657 176.094 0.326 0.000 1.030 26 V CA -0.749 61.679 62.300 0.214 0.000 0.881 26 V CB 1.779 33.648 31.823 0.077 0.000 0.983 26 V HN 0.279 nan 8.190 nan 0.000 0.445 27 K N 3.352 124.056 120.400 0.507 0.000 2.234 27 K HA 0.650 4.970 4.320 -0.001 0.000 0.277 27 K C -1.119 175.614 176.600 0.222 0.000 1.038 27 K CA -0.343 56.108 56.287 0.273 0.000 0.888 27 K CB 1.735 34.220 32.500 -0.024 0.000 1.091 27 K HN 0.468 nan 8.250 nan 0.000 0.467 28 V N 2.691 122.771 119.914 0.277 0.000 2.407 28 V HA 0.424 4.544 4.120 -0.001 0.000 0.291 28 V C -0.377 175.877 176.094 0.267 0.000 1.018 28 V CA -1.057 61.374 62.300 0.219 0.000 0.842 28 V CB 1.524 33.446 31.823 0.164 0.000 0.996 28 V HN 0.869 nan 8.190 nan 0.000 0.426 29 A N 4.914 127.868 122.820 0.224 0.000 2.309 29 A HA 0.685 5.004 4.320 -0.001 0.000 0.290 29 A C -0.309 177.375 177.584 0.166 0.000 1.206 29 A CA -0.334 51.852 52.037 0.248 0.000 0.850 29 A CB 0.716 19.874 19.000 0.263 0.000 1.118 29 A HN 0.706 nan 8.150 nan 0.000 0.523 30 V N 4.760 124.756 119.914 0.137 0.000 2.304 30 V HA 0.159 4.279 4.120 -0.001 0.000 0.269 30 V C -0.446 175.698 176.094 0.083 0.000 1.036 30 V CA -0.189 62.167 62.300 0.093 0.000 0.840 30 V CB 0.496 32.355 31.823 0.061 0.000 1.036 30 V HN 0.697 nan 8.190 nan 0.000 0.466 31 L N 5.767 127.046 121.223 0.094 0.000 2.312 31 L HA 0.516 4.856 4.340 -0.001 0.000 0.287 31 L C 0.287 177.213 176.870 0.093 0.000 1.091 31 L CA 0.997 55.889 54.840 0.088 0.000 0.846 31 L CB -0.099 42.015 42.059 0.091 0.000 1.219 31 L HN 0.683 nan 8.230 nan 0.000 0.439 32 D N -0.343 120.106 120.400 0.082 0.000 3.650 32 D HA 0.118 4.757 4.640 -0.001 0.000 0.341 32 D C 0.480 176.824 176.300 0.074 0.000 1.479 32 D CA 0.312 54.377 54.000 0.108 0.000 0.963 32 D CB 1.441 42.327 40.800 0.142 0.000 1.449 32 D HN 0.269 nan 8.370 nan 0.000 0.601 33 T N -0.778 113.829 114.554 0.089 0.000 3.252 33 T HA 0.498 4.848 4.350 -0.001 0.000 0.250 33 T C 0.951 175.654 174.700 0.006 0.000 1.123 33 T CA 0.895 63.019 62.100 0.040 0.000 1.006 33 T CB -0.308 68.588 68.868 0.048 0.000 0.992 33 T HN 0.827 nan 8.240 nan 0.000 0.547 34 G N 0.457 109.258 108.800 0.002 0.000 2.498 34 G HA2 0.117 4.077 3.960 -0.001 0.000 0.651 34 G HA3 0.117 4.077 3.960 -0.001 0.000 0.651 34 G C -1.049 173.833 174.900 -0.030 0.000 1.284 34 G CA -0.563 44.519 45.100 -0.031 0.000 0.950 34 G HN 0.503 nan 8.290 nan 0.000 0.511 38 T N 1.267 115.809 114.554 -0.020 0.000 2.937 38 T HA 0.405 4.755 4.350 -0.001 0.000 0.316 38 T C -0.339 174.386 174.700 0.042 0.000 1.079 38 T CA 0.183 62.283 62.100 -0.000 0.000 1.131 38 T CB 0.324 69.178 68.868 -0.022 0.000 1.000 38 T HN 0.717 nan 8.240 nan 0.000 0.549 39 H N 2.381 121.411 119.070 -0.067 0.000 3.094 39 H HA 0.264 4.820 4.556 -0.000 0.000 0.346 39 H C -2.456 172.847 175.328 -0.042 0.000 1.238 39 H CA -1.648 54.356 56.048 -0.073 0.000 1.209 39 H CB 2.229 31.930 29.762 -0.100 0.000 1.911 39 H HN 0.403 nan 8.280 nan 0.000 0.540 40 P HA -0.085 nan 4.420 nan 0.000 0.219 40 P C 0.578 177.994 177.300 0.192 0.000 1.146 40 P CA 1.175 64.295 63.100 0.033 0.000 0.808 40 P CB 0.444 32.122 31.700 -0.037 0.000 0.779 41 D N -0.929 119.751 120.400 0.466 0.000 2.427 41 D HA 0.247 4.886 4.640 -0.001 0.000 0.224 41 D C 0.046 176.410 176.300 0.107 0.000 1.157 41 D CA 0.016 54.179 54.000 0.272 0.000 0.828 41 D CB -0.237 40.771 40.800 0.346 0.000 0.974 41 D HN 0.105 nan 8.370 nan 0.000 0.498 42 L N -0.104 121.177 121.223 0.096 0.000 2.393 42 L HA 0.446 4.785 4.340 -0.001 0.000 0.260 42 L C -0.561 176.312 176.870 0.005 0.000 1.002 42 L CA -1.141 53.703 54.840 0.007 0.000 0.818 42 L CB 2.140 44.179 42.059 -0.033 0.000 1.369 42 L HN -0.290 nan 8.230 nan 0.000 0.412 43 N N 1.914 120.599 118.700 -0.024 0.000 2.483 43 N HA 0.541 5.280 4.740 -0.001 0.000 0.267 43 N C -1.438 174.029 175.510 -0.071 0.000 0.998 43 N CA -0.253 52.774 53.050 -0.038 0.000 0.918 43 N CB 0.906 39.372 38.487 -0.036 0.000 1.215 43 N HN 0.434 nan 8.380 nan 0.000 0.500 44 I N 3.294 123.815 120.570 -0.082 0.000 2.339 44 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 44 I C 1.538 177.540 176.117 -0.191 0.000 0.994 44 I CA -0.616 60.604 61.300 -0.132 0.000 1.191 44 I CB 1.644 39.584 38.000 -0.100 0.000 1.343 44 I HN 0.405 nan 8.210 nan 0.000 0.458 45 R N 3.769 124.063 120.500 -0.344 0.000 2.200 45 R HA 0.263 4.603 4.340 -0.001 0.000 0.208 45 R C 0.816 176.853 176.300 -0.438 0.000 1.033 45 R CA 0.357 56.190 56.100 -0.446 0.000 1.000 45 R CB 0.264 30.140 30.300 -0.706 0.000 0.906 45 R HN 0.943 nan 8.270 nan 0.000 0.462 46 G N -1.405 107.138 108.800 -0.428 0.000 2.360 46 G HA2 0.384 4.343 3.960 -0.001 0.000 0.276 46 G HA3 0.384 4.343 3.960 -0.001 0.000 0.276 46 G C -0.944 174.002 174.900 0.077 0.000 1.256 46 G CA -0.378 44.694 45.100 -0.048 0.000 0.890 46 G HN 0.401 nan 8.290 nan 0.000 0.486 47 G N -1.895 107.055 108.800 0.250 0.000 2.357 47 G HA2 0.692 4.652 3.960 -0.001 0.000 0.289 47 G HA3 0.692 4.652 3.960 -0.001 0.000 0.289 47 G C -0.681 174.033 174.900 -0.310 0.000 1.302 47 G CA 1.082 46.126 45.100 -0.093 0.000 0.936 47 G HN 2.563 nan 8.290 nan 0.000 0.513 48 A N -1.280 121.163 122.820 -0.629 0.000 2.610 48 A HA 0.976 5.295 4.320 -0.001 0.000 0.291 48 A C -0.437 176.724 177.584 -0.704 0.000 1.086 48 A CA 0.551 52.180 52.037 -0.680 0.000 0.677 48 A CB 1.376 19.725 19.000 -1.086 0.000 1.278 48 A HN 2.229 nan 8.150 nan 0.000 0.414 49 S N -0.395 114.875 115.700 -0.718 0.000 2.473 49 S HA 0.716 5.186 4.470 -0.001 0.000 0.307 49 S C -1.092 173.027 174.600 -0.802 0.000 1.094 49 S CA -0.361 57.500 58.200 -0.566 0.000 1.070 49 S CB 0.157 63.179 63.200 -0.297 0.000 1.019 49 S HN 0.621 nan 8.310 nan 0.000 0.480 50 F N 3.413 123.304 119.950 -0.099 0.000 2.708 50 F HA 0.374 4.900 4.527 -0.002 0.000 0.300 50 F C -0.017 175.759 175.800 -0.039 0.000 1.118 50 F CA -0.329 57.636 58.000 -0.058 0.000 1.307 50 F CB 0.900 39.871 39.000 -0.048 0.000 0.986 50 F HN 0.284 nan 8.300 nan 0.000 0.522 51 V N 3.224 123.158 119.914 0.033 0.000 2.347 51 V HA 0.336 4.456 4.120 -0.001 0.000 0.280 51 V C -2.090 174.003 176.094 -0.002 0.000 1.021 51 V CA -2.132 60.182 62.300 0.023 0.000 0.847 51 V CB 1.211 33.035 31.823 0.001 0.000 0.990 51 V HN -0.062 nan 8.190 nan 0.000 0.444 52 P HA 0.241 nan 4.420 nan 0.000 0.267 52 P C 0.964 178.259 177.300 -0.007 0.000 1.205 52 P CA 0.931 64.033 63.100 0.004 0.000 0.765 52 P CB 0.815 32.524 31.700 0.014 0.000 0.828 53 G N 2.131 110.922 108.800 -0.015 0.000 2.176 53 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 53 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 53 G C 0.025 174.910 174.900 -0.025 0.000 0.979 53 G CA -0.184 44.906 45.100 -0.017 0.000 0.641 53 G HN 0.602 nan 8.290 nan 0.000 0.530 54 E N 0.281 120.460 120.200 -0.034 0.000 3.132 54 E HA 0.193 4.543 4.350 -0.001 0.000 0.241 54 E C -1.803 174.756 176.600 -0.068 0.000 1.196 54 E CA -1.317 55.056 56.400 -0.045 0.000 0.869 54 E CB 1.896 31.573 29.700 -0.040 0.000 1.387 54 E HN 0.273 nan 8.360 nan 0.000 0.393 55 P HA -0.121 nan 4.420 nan 0.000 0.221 55 P C 0.780 178.014 177.300 -0.111 0.000 1.150 55 P CA 0.739 63.783 63.100 -0.093 0.000 0.800 55 P CB 0.322 31.981 31.700 -0.069 0.000 0.787 56 S N -0.111 115.535 115.700 -0.089 0.000 2.652 56 S HA 0.386 4.855 4.470 -0.001 0.000 0.270 56 S C 0.496 175.033 174.600 -0.105 0.000 1.243 56 S CA -0.269 57.877 58.200 -0.090 0.000 0.999 56 S CB 0.499 63.659 63.200 -0.067 0.000 0.973 56 S HN 0.226 nan 8.310 nan 0.000 0.544 60 D N 1.465 121.825 120.400 -0.067 0.000 2.313 60 D HA 0.383 5.023 4.640 -0.001 0.000 0.239 60 D C 0.595 176.848 176.300 -0.079 0.000 1.142 60 D CA 0.317 54.276 54.000 -0.068 0.000 0.847 60 D CB 1.321 42.072 40.800 -0.081 0.000 1.082 60 D HN 0.664 nan 8.370 nan 0.000 0.480 61 G N 3.619 112.386 108.800 -0.056 0.000 3.042 61 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.212 61 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.212 61 G C 1.086 175.960 174.900 -0.043 0.000 1.166 61 G CA -0.155 44.915 45.100 -0.050 0.000 0.767 61 G HN 0.510 nan 8.290 nan 0.000 0.546 62 N N -0.064 118.610 118.700 -0.044 0.000 2.684 62 N HA 0.177 4.916 4.740 -0.001 0.000 0.220 62 N C 1.668 177.148 175.510 -0.049 0.000 1.037 62 N CA 1.686 54.730 53.050 -0.010 0.000 0.975 62 N CB 0.542 39.041 38.487 0.020 0.000 1.426 62 N HN 0.282 nan 8.380 nan 0.000 0.450 63 G N 0.093 108.830 108.800 -0.105 0.000 2.705 63 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.193 63 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.193 63 G C 0.921 175.823 174.900 0.004 0.000 1.015 63 G CA 0.409 45.318 45.100 -0.318 0.000 0.743 63 G HN 0.520 nan 8.290 nan 0.000 0.476 64 H N 1.320 120.397 119.070 0.012 0.000 2.319 64 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 64 H C 2.679 178.041 175.328 0.058 0.000 1.092 64 H CA 2.763 58.839 56.048 0.046 0.000 1.302 64 H CB -0.505 29.270 29.762 0.020 0.000 1.373 64 H HN 0.409 nan 8.280 nan 0.000 0.497 65 G N -0.713 108.149 108.800 0.102 0.000 2.408 65 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 65 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 65 G C 1.786 176.676 174.900 -0.017 0.000 1.150 65 G CA 1.119 46.246 45.100 0.044 0.000 0.776 65 G HN 0.412 nan 8.290 nan 0.000 0.542 66 T N -0.236 114.298 114.554 -0.033 0.000 2.746 66 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 66 T C 2.027 176.694 174.700 -0.055 0.000 1.039 66 T CA 1.210 63.267 62.100 -0.071 0.000 1.142 66 T CB -0.372 68.422 68.868 -0.123 0.000 0.866 66 T HN 0.378 nan 8.240 nan 0.000 0.444 67 H N 0.759 119.776 119.070 -0.089 0.000 2.321 67 H HA -0.036 4.520 4.556 -0.001 0.000 0.300 67 H C 2.295 177.559 175.328 -0.107 0.000 1.087 67 H CA 1.474 57.488 56.048 -0.057 0.000 1.319 67 H CB -0.397 29.374 29.762 0.015 0.000 1.379 67 H HN 0.146 nan 8.280 nan 0.000 0.501 68 V N 1.355 121.270 119.914 0.002 0.000 2.287 68 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 68 V C 3.058 179.103 176.094 -0.081 0.000 1.053 68 V CA 1.786 64.054 62.300 -0.053 0.000 1.027 68 V CB -1.241 30.529 31.823 -0.089 0.000 0.646 68 V HN 0.580 nan 8.190 nan 0.000 0.447 69 A N 0.369 123.145 122.820 -0.074 0.000 1.933 69 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 69 A C 2.411 179.925 177.584 -0.117 0.000 1.175 69 A CA 1.936 53.929 52.037 -0.074 0.000 0.628 69 A CB -1.208 17.753 19.000 -0.065 0.000 0.814 69 A HN 0.553 nan 8.150 nan 0.000 0.444 70 G N -1.277 107.421 108.800 -0.170 0.000 2.432 70 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.219 70 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.219 70 G C 1.517 176.299 174.900 -0.197 0.000 1.135 70 G CA 1.598 46.579 45.100 -0.199 0.000 0.767 70 G HN 0.438 nan 8.290 nan 0.000 0.550 71 T N 1.135 115.548 114.554 -0.236 0.000 2.821 71 T HA 0.018 4.368 4.350 -0.001 0.000 0.267 71 T C 2.361 176.914 174.700 -0.245 0.000 1.046 71 T CA 0.782 62.703 62.100 -0.298 0.000 1.139 71 T CB -0.072 68.573 68.868 -0.372 0.000 0.871 71 T HN 0.280 nan 8.240 nan 0.000 0.454 72 I N 0.520 120.998 120.570 -0.153 0.000 2.333 72 I HA 0.074 4.244 4.170 -0.001 0.000 0.246 72 I C 1.789 177.869 176.117 -0.062 0.000 1.106 72 I CA 0.876 62.123 61.300 -0.089 0.000 1.411 72 I CB -0.010 37.970 38.000 -0.035 0.000 1.082 72 I HN 0.140 nan 8.210 nan 0.000 0.420 73 A N 0.515 123.294 122.820 -0.068 0.000 2.709 73 A HA 0.663 4.983 4.320 -0.001 0.000 0.241 73 A C 0.349 177.897 177.584 -0.060 0.000 0.879 73 A CA -0.318 51.688 52.037 -0.051 0.000 1.120 73 A CB -0.355 18.627 19.000 -0.031 0.000 1.226 73 A HN 0.130 nan 8.150 nan 0.000 0.468 74 A N 0.515 123.291 122.820 -0.073 0.000 2.540 74 A HA 0.494 4.813 4.320 -0.001 0.000 0.239 74 A C 0.457 178.020 177.584 -0.034 0.000 1.061 74 A CA 0.167 52.170 52.037 -0.057 0.000 0.758 74 A CB -0.132 18.837 19.000 -0.051 0.000 0.991 74 A HN 0.666 nan 8.150 nan 0.000 0.502 75 L N 1.979 123.194 121.223 -0.013 0.000 2.483 75 L HA 0.033 4.373 4.340 -0.001 0.000 0.276 75 L C 1.173 178.031 176.870 -0.021 0.000 1.213 75 L CA 0.051 54.880 54.840 -0.018 0.000 0.843 75 L CB 0.255 42.316 42.059 0.004 0.000 1.107 75 L HN 0.873 nan 8.230 nan 0.000 0.487 76 N N 2.835 121.508 118.700 -0.045 0.000 2.439 76 N HA 0.160 4.900 4.740 -0.001 0.000 0.243 76 N C -0.725 174.771 175.510 -0.023 0.000 1.088 76 N CA -0.182 52.842 53.050 -0.044 0.000 0.940 76 N CB 0.242 38.675 38.487 -0.091 0.000 1.180 76 N HN 0.789 nan 8.380 nan 0.000 0.505 77 N N -0.029 118.667 118.700 -0.007 0.000 3.680 77 N HA 0.094 4.834 4.740 -0.001 0.000 0.336 77 N C -0.709 174.802 175.510 0.003 0.000 1.502 77 N CA -0.689 52.361 53.050 0.000 0.000 0.658 77 N CB 0.424 38.917 38.487 0.010 0.000 3.070 77 N HN 0.190 nan 8.380 nan 0.000 0.554 78 S N -0.349 115.356 115.700 0.008 0.000 2.651 78 S HA 0.404 4.874 4.470 -0.001 0.000 0.246 78 S C 0.170 174.772 174.600 0.004 0.000 1.039 78 S CA -0.740 57.462 58.200 0.004 0.000 1.013 78 S CB -1.211 61.992 63.200 0.004 0.000 0.861 78 S HN 0.494 nan 8.310 nan 0.000 0.485 79 I N -4.471 116.106 120.570 0.012 0.000 3.174 79 I HA 0.893 5.063 4.170 -0.001 0.000 0.313 79 I C 0.853 176.963 176.117 -0.011 0.000 1.155 79 I CA -0.589 60.720 61.300 0.014 0.000 0.977 79 I CB 1.099 39.145 38.000 0.076 0.000 1.248 79 I HN 0.264 nan 8.210 nan 0.000 0.453 80 G N 1.917 110.651 108.800 -0.111 0.000 2.622 80 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.307 80 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.307 80 G C 0.157 174.855 174.900 -0.336 0.000 1.226 80 G CA 1.468 46.331 45.100 -0.394 0.000 0.997 80 G HN 1.793 nan 8.290 nan 0.000 0.551 81 V N -2.829 116.999 119.914 -0.144 0.000 3.624 81 V HA 0.948 5.068 4.120 -0.001 0.000 0.297 81 V C -0.216 175.857 176.094 -0.035 0.000 1.319 81 V CA -0.032 62.211 62.300 -0.095 0.000 0.990 81 V CB 1.475 33.257 31.823 -0.068 0.000 1.247 81 V HN 2.019 nan 8.190 nan 0.000 0.476 82 L N 0.592 121.797 121.223 -0.028 0.000 2.505 82 L HA 0.903 5.243 4.340 -0.001 0.000 0.266 82 L C 0.039 176.901 176.870 -0.014 0.000 0.954 82 L CA 0.454 55.291 54.840 -0.006 0.000 0.852 82 L CB 1.291 43.368 42.059 0.031 0.000 1.282 82 L HN 1.133 nan 8.230 nan 0.000 0.403 83 G N 2.602 111.390 108.800 -0.021 0.000 2.580 83 G HA2 0.433 4.392 3.960 -0.001 0.000 0.278 83 G HA3 0.433 4.392 3.960 -0.001 0.000 0.278 83 G C 0.643 175.566 174.900 0.039 0.000 1.212 83 G CA -0.127 44.949 45.100 -0.040 0.000 0.939 83 G HN 0.571 nan 8.290 nan 0.000 0.513 84 V N 0.475 120.395 119.914 0.009 0.000 2.453 84 V HA 0.120 4.240 4.120 -0.001 0.000 0.247 84 V C 1.789 177.999 176.094 0.194 0.000 1.048 84 V CA 2.077 64.428 62.300 0.085 0.000 1.049 84 V CB -0.335 31.490 31.823 0.003 0.000 0.672 84 V HN 0.854 nan 8.190 nan 0.000 0.457 85 A N 0.196 123.063 122.820 0.078 0.000 3.082 85 A HA 0.543 4.863 4.320 -0.001 0.000 0.328 85 A C -1.555 176.012 177.584 -0.028 0.000 1.089 85 A CA -0.907 51.156 52.037 0.043 0.000 0.802 85 A CB 0.494 19.523 19.000 0.047 0.000 1.138 85 A HN 0.249 nan 8.150 nan 0.000 0.474 86 P HA -0.073 nan 4.420 nan 0.000 0.228 86 P C 0.807 178.056 177.300 -0.085 0.000 1.151 86 P CA 1.208 64.241 63.100 -0.111 0.000 0.770 86 P CB 0.389 31.982 31.700 -0.180 0.000 0.786 87 S N -1.267 114.388 115.700 -0.075 0.000 2.578 87 S HA 0.382 4.851 4.470 -0.001 0.000 0.231 87 S C 0.945 175.540 174.600 -0.008 0.000 0.994 87 S CA -0.410 57.764 58.200 -0.043 0.000 0.956 87 S CB 0.034 63.206 63.200 -0.045 0.000 0.870 87 S HN 0.205 nan 8.310 nan 0.000 0.494 88 A N 1.833 124.656 122.820 0.005 0.000 2.425 88 A HA 0.295 4.615 4.320 -0.001 0.000 0.242 88 A C 0.093 177.707 177.584 0.049 0.000 1.077 88 A CA -0.084 51.980 52.037 0.045 0.000 0.781 88 A CB 0.203 19.236 19.000 0.055 0.000 1.020 88 A HN 0.422 nan 8.150 nan 0.000 0.494 89 E N 1.140 121.400 120.200 0.101 0.000 2.044 89 E HA 0.329 4.678 4.350 -0.001 0.000 0.282 89 E C -1.051 175.615 176.600 0.109 0.000 1.031 89 E CA -0.067 56.384 56.400 0.085 0.000 0.824 89 E CB 0.777 30.594 29.700 0.194 0.000 1.076 89 E HN 0.502 nan 8.360 nan 0.000 0.395 90 L N 4.080 125.288 121.223 -0.025 0.000 2.290 90 L HA 0.277 4.616 4.340 -0.001 0.000 0.284 90 L C -0.727 176.036 176.870 -0.179 0.000 1.078 90 L CA -0.444 54.395 54.840 -0.003 0.000 0.815 90 L CB 0.249 42.281 42.059 -0.045 0.000 1.162 90 L HN 0.493 nan 8.230 nan 0.000 0.435 91 Y N 1.744 122.092 120.300 0.081 0.000 2.335 91 Y HA 0.466 5.015 4.550 -0.001 0.000 0.338 91 Y C 0.432 176.339 175.900 0.011 0.000 0.977 91 Y CA -0.765 57.390 58.100 0.092 0.000 1.114 91 Y CB 1.853 40.460 38.460 0.245 0.000 1.182 91 Y HN 0.576 nan 8.280 nan 0.000 0.463 92 A N 3.745 126.586 122.820 0.036 0.000 2.343 92 A HA 0.562 4.882 4.320 -0.001 0.000 0.305 92 A C -0.834 176.677 177.584 -0.121 0.000 1.308 92 A CA -0.452 51.565 52.037 -0.034 0.000 0.949 92 A CB -0.370 18.591 19.000 -0.065 0.000 1.148 92 A HN 0.539 nan 8.150 nan 0.000 0.545 93 V N 4.597 124.458 119.914 -0.090 0.000 2.275 93 V HA 0.192 4.312 4.120 -0.001 0.000 0.272 93 V C 0.453 176.530 176.094 -0.029 0.000 1.028 93 V CA -0.611 61.597 62.300 -0.153 0.000 0.810 93 V CB 0.846 32.617 31.823 -0.087 0.000 1.043 93 V HN 0.876 nan 8.190 nan 0.000 0.453 94 K N 3.666 124.018 120.400 -0.080 0.000 2.338 94 K HA 0.266 4.585 4.320 -0.001 0.000 0.290 94 K C 0.673 177.310 176.600 0.063 0.000 1.069 94 K CA 0.010 56.282 56.287 -0.026 0.000 0.941 94 K CB 1.044 33.498 32.500 -0.077 0.000 1.023 94 K HN 0.627 nan 8.250 nan 0.000 0.477 95 V N 2.641 122.602 119.914 0.079 0.000 3.502 95 V HA 0.297 4.417 4.120 -0.001 0.000 0.288 95 V C -0.040 176.087 176.094 0.056 0.000 1.461 95 V CA -0.332 62.029 62.300 0.101 0.000 1.029 95 V CB -0.019 31.860 31.823 0.093 0.000 0.843 95 V HN 0.487 nan 8.190 nan 0.000 0.438 96 L N 1.914 123.158 121.223 0.034 0.000 2.341 96 L HA 0.849 5.189 4.340 -0.001 0.000 0.278 96 L C 0.937 177.808 176.870 0.001 0.000 1.005 96 L CA -0.353 54.494 54.840 0.011 0.000 0.818 96 L CB 1.586 43.641 42.059 -0.007 0.000 1.259 96 L HN 0.256 nan 8.230 nan 0.000 0.418 97 G N 0.873 109.669 108.800 -0.006 0.000 2.684 97 G HA2 0.311 4.271 3.960 -0.001 0.000 0.255 97 G HA3 0.311 4.271 3.960 -0.001 0.000 0.255 97 G C 0.979 175.869 174.900 -0.016 0.000 1.219 97 G CA 0.236 45.329 45.100 -0.010 0.000 0.901 97 G HN 0.834 nan 8.290 nan 0.000 0.548 98 A N -0.288 122.522 122.820 -0.016 0.000 2.019 98 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 98 A C 2.591 180.166 177.584 -0.014 0.000 1.164 98 A CA 2.403 54.431 52.037 -0.015 0.000 0.644 98 A CB -0.693 18.297 19.000 -0.015 0.000 0.805 98 A HN 1.261 nan 8.150 nan 0.000 0.449 99 S N -1.861 113.829 115.700 -0.017 0.000 2.507 99 S HA 0.276 4.746 4.470 -0.001 0.000 0.235 99 S C 1.539 176.118 174.600 -0.036 0.000 0.988 99 S CA 1.255 59.444 58.200 -0.019 0.000 0.944 99 S CB -0.459 62.730 63.200 -0.018 0.000 0.762 99 S HN 1.927 nan 8.310 nan 0.000 0.526 100 G N 0.555 109.325 108.800 -0.049 0.000 2.176 100 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.232 100 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.232 100 G C 0.119 174.962 174.900 -0.095 0.000 0.986 100 G CA 0.199 45.239 45.100 -0.100 0.000 0.643 100 G HN 1.510 nan 8.290 nan 0.000 0.522 101 S N -0.890 114.779 115.700 -0.053 0.000 2.634 101 S HA 0.964 5.434 4.470 -0.001 0.000 0.296 101 S C -0.010 174.580 174.600 -0.018 0.000 1.104 101 S CA 0.301 58.478 58.200 -0.038 0.000 0.920 101 S CB 2.771 65.954 63.200 -0.028 0.000 1.111 101 S HN 1.890 nan 8.310 nan 0.000 0.493 102 G N 0.354 109.151 108.800 -0.006 0.000 2.684 102 G HA2 0.607 4.567 3.960 -0.001 0.000 0.290 102 G HA3 0.607 4.567 3.960 -0.001 0.000 0.290 102 G C -0.719 174.189 174.900 0.013 0.000 1.425 102 G CA -0.377 44.728 45.100 0.008 0.000 0.822 102 G HN 1.313 nan 8.290 nan 0.000 0.482 103 S N -0.739 114.972 115.700 0.018 0.000 2.652 103 S HA 0.412 4.882 4.470 -0.001 0.000 0.270 103 S C 1.344 175.955 174.600 0.018 0.000 1.243 103 S CA -0.255 57.954 58.200 0.016 0.000 0.999 103 S CB 1.595 64.804 63.200 0.016 0.000 0.973 103 S HN 0.664 nan 8.310 nan 0.000 0.544 104 V N 1.915 121.838 119.914 0.015 0.000 2.332 104 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 104 V C 2.759 178.855 176.094 0.003 0.000 1.055 104 V CA 2.491 64.800 62.300 0.016 0.000 1.038 104 V CB -1.225 30.605 31.823 0.013 0.000 0.651 104 V HN 0.987 nan 8.190 nan 0.000 0.450 105 S N -0.417 115.283 115.700 0.000 0.000 2.359 105 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 105 S C 2.239 176.828 174.600 -0.018 0.000 1.035 105 S CA 1.834 60.029 58.200 -0.009 0.000 1.018 105 S CB -0.308 62.897 63.200 0.007 0.000 0.876 105 S HN 0.612 nan 8.310 nan 0.000 0.448 106 S N 1.290 116.997 115.700 0.013 0.000 2.368 106 S HA 0.004 4.474 4.470 -0.001 0.000 0.225 106 S C 1.798 176.388 174.600 -0.016 0.000 1.030 106 S CA 1.067 59.289 58.200 0.037 0.000 0.999 106 S CB -0.382 62.862 63.200 0.073 0.000 0.844 106 S HN 0.414 nan 8.310 nan 0.000 0.459 107 I N 1.500 122.068 120.570 -0.003 0.000 2.252 107 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 107 I C 2.643 178.732 176.117 -0.047 0.000 1.102 107 I CA 1.074 62.373 61.300 -0.003 0.000 1.385 107 I CB -0.456 37.561 38.000 0.029 0.000 1.064 107 I HN 0.250 nan 8.210 nan 0.000 0.414 108 A N 0.116 122.902 122.820 -0.057 0.000 1.933 108 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 108 A C 2.271 179.758 177.584 -0.162 0.000 1.175 108 A CA 1.483 53.474 52.037 -0.077 0.000 0.628 108 A CB -0.543 18.422 19.000 -0.059 0.000 0.814 108 A HN 0.460 nan 8.150 nan 0.000 0.444 109 Q N -0.930 118.708 119.800 -0.269 0.000 2.167 109 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 109 Q C 2.164 177.642 176.000 -0.869 0.000 0.970 109 Q CA 1.012 56.487 55.803 -0.547 0.000 0.855 109 Q CB -0.337 28.013 28.738 -0.645 0.000 0.911 109 Q HN 0.693 nan 8.270 nan 0.000 0.438 110 G N 0.615 109.023 108.800 -0.654 0.000 2.422 110 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 110 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 110 G C 1.365 176.241 174.900 -0.041 0.000 1.140 110 G CA 0.325 45.232 45.100 -0.321 0.000 0.775 110 G HN 0.165 nan 8.290 nan 0.000 0.545 111 L N 0.189 121.385 121.223 -0.046 0.000 2.046 111 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 111 L C 2.933 179.814 176.870 0.019 0.000 1.077 111 L CA 1.008 55.858 54.840 0.017 0.000 0.747 111 L CB -0.228 41.832 42.059 0.002 0.000 0.896 111 L HN 0.140 nan 8.230 nan 0.000 0.432 112 E N -0.844 119.332 120.200 -0.039 0.000 2.106 112 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 112 E C 1.825 178.445 176.600 0.033 0.000 0.984 112 E CA 1.237 57.620 56.400 -0.029 0.000 0.806 112 E CB -0.320 29.342 29.700 -0.064 0.000 0.750 112 E HN 0.573 nan 8.360 nan 0.000 0.458 113 W N 1.836 123.050 121.300 -0.142 0.000 2.338 113 W HA -0.210 4.453 4.660 0.004 0.000 0.304 113 W C 2.424 178.927 176.519 -0.027 0.000 1.212 113 W CA 2.490 59.822 57.345 -0.022 0.000 1.264 113 W CB -0.198 29.337 29.460 0.125 0.000 1.142 113 W HN 0.062 nan 8.180 nan 0.000 0.512 114 A N 0.435 123.466 122.820 0.352 0.000 1.933 114 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 114 A C 2.182 179.723 177.584 -0.071 0.000 1.175 114 A CA 1.914 54.050 52.037 0.166 0.000 0.628 114 A CB -1.644 17.474 19.000 0.197 0.000 0.814 114 A HN 0.433 nan 8.150 nan 0.000 0.444 115 G N -0.606 108.160 108.800 -0.056 0.000 2.403 115 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 115 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 115 G C 1.428 176.237 174.900 -0.151 0.000 1.154 115 G CA 1.022 46.070 45.100 -0.086 0.000 0.784 115 G HN 0.643 nan 8.290 nan 0.000 0.538 116 N N 0.372 118.956 118.700 -0.194 0.000 2.270 116 N HA -0.027 4.713 4.740 -0.001 0.000 0.181 116 N C 1.073 176.369 175.510 -0.356 0.000 1.016 116 N CA 0.484 53.391 53.050 -0.239 0.000 0.870 116 N CB 0.110 38.447 38.487 -0.250 0.000 0.979 116 N HN 0.101 nan 8.380 nan 0.000 0.431 117 N N -0.022 118.347 118.700 -0.551 0.000 2.320 117 N HA 0.118 4.857 4.740 -0.001 0.000 0.237 117 N C 0.200 175.389 175.510 -0.535 0.000 1.129 117 N CA 0.288 52.930 53.050 -0.680 0.000 0.854 117 N CB 0.991 38.678 38.487 -1.333 0.000 1.083 117 N HN 0.206 nan 8.380 nan 0.000 0.504 118 G N 1.268 109.842 108.800 -0.378 0.000 2.225 118 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.267 118 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.267 118 G C 0.352 174.984 174.900 -0.447 0.000 1.024 118 G CA 0.048 44.948 45.100 -0.334 0.000 0.784 118 G HN 0.161 nan 8.290 nan 0.000 0.507 119 M N -0.697 118.671 119.600 -0.386 0.000 2.248 119 M HA 0.276 4.756 4.480 -0.001 0.000 0.337 119 M C 1.441 177.551 176.300 -0.317 0.000 1.121 119 M CA 0.434 55.530 55.300 -0.341 0.000 1.155 119 M CB 0.127 32.655 32.600 -0.119 0.000 1.514 119 M HN 0.342 nan 8.290 nan 0.000 0.452 120 H N 0.008 119.088 119.070 0.016 0.000 2.486 120 H HA 0.284 4.848 4.556 0.012 0.000 0.287 120 H C -0.160 175.202 175.328 0.056 0.000 1.010 120 H CA 0.231 56.300 56.048 0.036 0.000 1.324 120 H CB 0.699 30.489 29.762 0.047 0.000 1.446 120 H HN 0.342 nan 8.280 nan 0.000 0.537 121 V N 0.297 120.312 119.914 0.168 0.000 2.841 121 V HA 0.678 4.797 4.120 -0.001 0.000 0.310 121 V C -0.940 175.227 176.094 0.122 0.000 1.090 121 V CA -1.030 61.354 62.300 0.141 0.000 0.930 121 V CB 1.989 33.901 31.823 0.147 0.000 1.014 121 V HN 0.270 nan 8.190 nan 0.000 0.425 122 A N 2.874 125.760 122.820 0.111 0.000 2.335 122 A HA 0.747 5.067 4.320 -0.001 0.000 0.304 122 A C -0.646 177.001 177.584 0.106 0.000 1.118 122 A CA -0.588 51.517 52.037 0.114 0.000 0.757 122 A CB 0.815 19.879 19.000 0.105 0.000 1.188 122 A HN 0.877 nan 8.150 nan 0.000 0.460 123 N N 1.817 120.581 118.700 0.105 0.000 2.426 123 N HA 0.526 5.265 4.740 -0.001 0.000 0.257 123 N C -1.339 174.231 175.510 0.100 0.000 1.002 123 N CA -0.295 52.813 53.050 0.096 0.000 0.942 123 N CB 0.572 39.109 38.487 0.084 0.000 1.112 123 N HN 0.411 nan 8.380 nan 0.000 0.499 124 L N 3.032 124.315 121.223 0.100 0.000 2.371 124 L HA 0.325 4.665 4.340 -0.001 0.000 0.262 124 L C -0.085 176.853 176.870 0.114 0.000 1.054 124 L CA -0.083 54.819 54.840 0.104 0.000 0.924 124 L CB 0.945 43.062 42.059 0.098 0.000 1.295 124 L HN 0.525 nan 8.230 nan 0.000 0.441 125 S N 4.129 119.915 115.700 0.144 0.000 4.120 125 S HA 0.588 5.057 4.470 -0.001 0.000 0.196 125 S C -0.267 174.458 174.600 0.209 0.000 1.447 125 S CA -0.392 57.919 58.200 0.185 0.000 0.939 125 S CB -0.655 62.674 63.200 0.214 0.000 1.496 125 S HN 0.402 nan 8.310 nan 0.000 0.460 126 L N -1.901 119.394 121.223 0.120 0.000 2.775 126 L HA 1.072 5.411 4.340 -0.001 0.000 0.263 126 L C -0.474 176.431 176.870 0.059 0.000 1.017 126 L CA -0.737 54.143 54.840 0.067 0.000 0.891 126 L CB 0.973 43.065 42.059 0.054 0.000 1.482 126 L HN 0.201 nan 8.230 nan 0.000 0.410 127 G N -0.504 108.320 108.800 0.041 0.000 2.355 127 G HA2 0.672 4.632 3.960 -0.001 0.000 0.296 127 G HA3 0.672 4.632 3.960 -0.001 0.000 0.296 127 G C -1.690 173.239 174.900 0.047 0.000 1.507 127 G CA -0.076 45.055 45.100 0.051 0.000 0.823 127 G HN 1.442 nan 8.290 nan 0.000 0.569 128 S N -0.158 115.588 115.700 0.078 0.000 2.556 128 S HA 0.788 5.258 4.470 -0.001 0.000 0.271 128 S C -2.360 172.324 174.600 0.140 0.000 1.135 128 S CA -1.227 57.022 58.200 0.081 0.000 0.858 128 S CB 2.965 66.206 63.200 0.069 0.000 1.114 128 S HN 0.411 nan 8.310 nan 0.000 0.468 129 P HA 0.034 nan 4.420 nan 0.000 0.223 129 P C 0.163 177.577 177.300 0.191 0.000 1.151 129 P CA 0.622 63.801 63.100 0.132 0.000 0.787 129 P CB -0.360 31.376 31.700 0.060 0.000 0.788 130 S N 1.422 117.176 115.700 0.090 0.000 2.474 130 S HA 0.391 4.860 4.470 -0.001 0.000 0.276 130 S C -2.441 171.972 174.600 -0.313 0.000 1.227 130 S CA -1.546 56.619 58.200 -0.059 0.000 1.050 130 S CB -0.164 63.013 63.200 -0.038 0.000 0.939 130 S HN 0.030 nan 8.310 nan 0.000 0.490 131 P HA 0.273 nan 4.420 nan 0.000 0.269 131 P C -0.473 176.641 177.300 -0.310 0.000 1.215 131 P CA -0.262 62.233 63.100 -1.008 0.000 0.780 131 P CB 0.582 31.887 31.700 -0.657 0.000 0.898 132 S N 0.401 116.050 115.700 -0.084 0.000 2.689 132 S HA 0.518 4.988 4.470 -0.001 0.000 0.274 132 S C 0.723 175.325 174.600 0.004 0.000 1.176 132 S CA -0.193 58.003 58.200 -0.006 0.000 1.014 132 S CB 0.570 63.785 63.200 0.025 0.000 1.071 132 S HN 0.382 nan 8.310 nan 0.000 0.478 133 A N 3.733 126.526 122.820 -0.046 0.000 2.015 133 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 133 A C 1.948 179.463 177.584 -0.114 0.000 1.163 133 A CA 2.036 54.014 52.037 -0.099 0.000 0.646 133 A CB -0.992 17.967 19.000 -0.068 0.000 0.806 133 A HN 0.775 nan 8.150 nan 0.000 0.448 134 T N -0.067 114.447 114.554 -0.067 0.000 2.821 134 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 134 T C 1.766 176.427 174.700 -0.065 0.000 1.046 134 T CA 1.437 63.502 62.100 -0.059 0.000 1.139 134 T CB -0.234 68.613 68.868 -0.034 0.000 0.871 134 T HN 0.270 nan 8.240 nan 0.000 0.454 135 L N 1.291 122.490 121.223 -0.041 0.000 2.072 135 L HA 0.096 4.435 4.340 -0.001 0.000 0.205 135 L C 2.434 179.234 176.870 -0.117 0.000 1.079 135 L CA 1.734 56.573 54.840 -0.002 0.000 0.752 135 L CB -0.730 41.412 42.059 0.137 0.000 0.906 135 L HN 0.272 nan 8.230 nan 0.000 0.436 136 E N -0.978 118.992 120.200 -0.384 0.000 2.058 136 E HA -0.307 4.042 4.350 -0.001 0.000 0.194 136 E C 2.107 178.520 176.600 -0.312 0.000 0.997 136 E CA 1.688 57.658 56.400 -0.715 0.000 0.801 136 E CB -0.093 28.996 29.700 -1.018 0.000 0.746 136 E HN 0.615 nan 8.360 nan 0.000 0.450 137 Q N -0.303 119.374 119.800 -0.206 0.000 2.084 137 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 137 Q C 2.157 178.105 176.000 -0.086 0.000 0.978 137 Q CA 1.526 57.255 55.803 -0.123 0.000 0.844 137 Q CB -0.146 28.536 28.738 -0.093 0.000 0.898 137 Q HN 0.393 nan 8.270 nan 0.000 0.426 138 A N -0.039 122.736 122.820 -0.075 0.000 1.930 138 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 138 A C 2.274 179.841 177.584 -0.028 0.000 1.175 138 A CA 1.066 53.075 52.037 -0.046 0.000 0.627 138 A CB -0.525 18.452 19.000 -0.038 0.000 0.815 138 A HN 0.214 nan 8.150 nan 0.000 0.443 139 V N 1.094 120.993 119.914 -0.025 0.000 2.343 139 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 139 V C 2.272 178.363 176.094 -0.004 0.000 1.051 139 V CA 2.161 64.468 62.300 0.011 0.000 1.036 139 V CB -0.927 30.927 31.823 0.052 0.000 0.654 139 V HN 0.556 nan 8.190 nan 0.000 0.451 140 N N -0.125 118.553 118.700 -0.038 0.000 2.120 140 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 140 N C 2.137 177.634 175.510 -0.021 0.000 1.024 140 N CA 1.742 54.774 53.050 -0.030 0.000 0.852 140 N CB -0.528 37.929 38.487 -0.049 0.000 1.003 140 N HN 0.459 nan 8.380 nan 0.000 0.424 141 S N 0.516 116.199 115.700 -0.029 0.000 2.355 141 S HA -0.006 4.464 4.470 -0.001 0.000 0.222 141 S C 2.000 176.590 174.600 -0.018 0.000 1.031 141 S CA 1.247 59.432 58.200 -0.026 0.000 0.993 141 S CB -0.307 62.873 63.200 -0.033 0.000 0.859 141 S HN 0.360 nan 8.310 nan 0.000 0.453 142 A N 0.648 123.462 122.820 -0.010 0.000 1.908 142 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 142 A C 2.370 179.958 177.584 0.007 0.000 1.181 142 A CA 2.336 54.372 52.037 -0.001 0.000 0.627 142 A CB -1.649 17.360 19.000 0.015 0.000 0.818 142 A HN 0.608 nan 8.150 nan 0.000 0.445 143 T N 0.600 115.162 114.554 0.014 0.000 2.720 143 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 143 T C 2.282 176.990 174.700 0.013 0.000 1.037 143 T CA 2.065 64.177 62.100 0.021 0.000 1.144 143 T CB -0.465 68.418 68.868 0.024 0.000 0.864 143 T HN 0.817 nan 8.240 nan 0.000 0.444 144 S N 1.277 116.978 115.700 0.001 0.000 2.453 144 S HA -0.002 4.468 4.470 -0.001 0.000 0.231 144 S C 1.819 176.416 174.600 -0.005 0.000 1.005 144 S CA 0.474 58.673 58.200 -0.003 0.000 0.949 144 S CB -0.290 62.904 63.200 -0.009 0.000 0.774 144 S HN 0.390 nan 8.310 nan 0.000 0.510 145 R N 0.689 121.184 120.500 -0.009 0.000 2.320 145 R HA 0.303 4.642 4.340 -0.001 0.000 0.211 145 R C 1.449 177.745 176.300 -0.006 0.000 0.931 145 R CA 0.472 56.561 56.100 -0.018 0.000 1.071 145 R CB -0.195 30.083 30.300 -0.037 0.000 1.025 145 R HN 0.609 nan 8.270 nan 0.000 0.495 146 G N 0.009 108.818 108.800 0.015 0.000 2.176 146 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 146 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 146 G C 0.112 175.048 174.900 0.061 0.000 0.979 146 G CA -0.028 45.098 45.100 0.042 0.000 0.641 146 G HN 0.144 nan 8.290 nan 0.000 0.530 147 V N 1.349 121.287 119.914 0.040 0.000 2.530 147 V HA 0.581 4.701 4.120 -0.001 0.000 0.282 147 V C 0.666 176.802 176.094 0.071 0.000 1.048 147 V CA -0.438 61.895 62.300 0.054 0.000 0.997 147 V CB 1.621 33.464 31.823 0.033 0.000 0.987 147 V HN 0.479 nan 8.190 nan 0.000 0.477 148 L N 7.021 128.300 121.223 0.094 0.000 2.260 148 L HA 0.478 4.817 4.340 -0.001 0.000 0.289 148 L C -0.212 176.712 176.870 0.090 0.000 1.057 148 L CA 0.394 55.288 54.840 0.091 0.000 0.811 148 L CB 1.192 43.314 42.059 0.105 0.000 1.184 148 L HN 0.444 nan 8.230 nan 0.000 0.429 149 V N 6.320 126.283 119.914 0.081 0.000 2.406 149 V HA 0.403 4.522 4.120 -0.001 0.000 0.272 149 V C -0.108 176.038 176.094 0.086 0.000 1.043 149 V CA -0.484 61.866 62.300 0.084 0.000 0.915 149 V CB 1.398 33.271 31.823 0.082 0.000 0.988 149 V HN 0.542 nan 8.190 nan 0.000 0.466 150 V N 4.505 124.473 119.914 0.089 0.000 2.444 150 V HA 0.874 4.994 4.120 -0.001 0.000 0.294 150 V C 0.180 176.326 176.094 0.087 0.000 1.022 150 V CA -0.356 61.995 62.300 0.086 0.000 0.850 150 V CB 1.542 33.419 31.823 0.089 0.000 0.992 150 V HN 1.003 nan 8.190 nan 0.000 0.426 151 A N 3.650 126.518 122.820 0.079 0.000 2.454 151 A HA 0.956 5.275 4.320 -0.001 0.000 0.302 151 A C -0.080 177.546 177.584 0.071 0.000 1.079 151 A CA -0.364 51.720 52.037 0.078 0.000 0.731 151 A CB 1.662 20.706 19.000 0.073 0.000 1.299 151 A HN 1.357 nan 8.150 nan 0.000 0.413 152 A N 0.759 123.627 122.820 0.080 0.000 2.440 152 A HA 0.478 4.798 4.320 -0.001 0.000 0.251 152 A C 1.384 179.002 177.584 0.057 0.000 1.089 152 A CA 0.369 52.458 52.037 0.086 0.000 0.779 152 A CB -0.059 19.005 19.000 0.106 0.000 1.022 152 A HN 1.980 nan 8.150 nan 0.000 0.492 153 S N 1.945 117.682 115.700 0.062 0.000 2.453 153 S HA 0.399 4.868 4.470 -0.001 0.000 0.231 153 S C 1.020 175.636 174.600 0.028 0.000 1.005 153 S CA 0.687 58.902 58.200 0.025 0.000 0.949 153 S CB -0.744 62.482 63.200 0.042 0.000 0.774 153 S HN 2.666 nan 8.310 nan 0.000 0.510 154 G N 0.870 109.713 108.800 0.073 0.000 2.539 154 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.686 154 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.686 154 G C -0.709 174.273 174.900 0.137 0.000 1.258 154 G CA -0.450 44.692 45.100 0.070 0.000 0.846 154 G HN 0.191 nan 8.290 nan 0.000 0.647 155 N N 0.175 118.940 118.700 0.109 0.000 2.328 155 N HA 0.162 4.902 4.740 -0.001 0.000 0.247 155 N C 1.858 177.461 175.510 0.156 0.000 1.165 155 N CA 0.596 53.750 53.050 0.173 0.000 0.873 155 N CB 1.047 39.512 38.487 -0.037 0.000 1.125 155 N HN 0.844 nan 8.380 nan 0.000 0.513 156 S N -0.606 115.160 115.700 0.109 0.000 2.527 156 S HA 0.256 4.726 4.470 -0.001 0.000 0.222 156 S C 1.114 175.773 174.600 0.097 0.000 0.985 156 S CA 0.436 58.682 58.200 0.077 0.000 0.921 156 S CB 0.151 63.369 63.200 0.031 0.000 0.772 156 S HN 0.436 nan 8.310 nan 0.000 0.529 161 G N 0.561 108.941 108.800 -0.700 0.000 3.374 161 G HA2 0.466 4.425 3.960 -0.001 0.000 0.252 161 G HA3 0.466 4.425 3.960 -0.001 0.000 0.252 161 G C 0.440 174.994 174.900 -0.577 0.000 1.326 161 G CA 1.039 45.469 45.100 -1.116 0.000 1.133 161 G HN 1.763 nan 8.290 nan 0.000 0.528 166 S N 2.743 118.307 115.700 -0.226 0.000 2.596 166 S HA 0.386 4.856 4.470 -0.001 0.000 0.260 166 S C -0.985 173.358 174.600 -0.429 0.000 1.336 166 S CA 0.013 58.080 58.200 -0.222 0.000 0.993 166 S CB 0.304 63.463 63.200 -0.068 0.000 0.923 166 S HN 0.314 nan 8.310 nan 0.000 0.567 167 Y N 1.581 121.805 120.300 -0.127 0.000 2.334 167 Y HA 0.322 4.871 4.550 -0.001 0.000 0.328 167 Y C -1.303 174.568 175.900 -0.047 0.000 1.130 167 Y CA -1.964 56.021 58.100 -0.191 0.000 1.163 167 Y CB 0.901 39.245 38.460 -0.194 0.000 1.207 167 Y HN 0.475 nan 8.280 nan 0.000 0.471 168 P HA 0.022 nan 4.420 nan 0.000 0.249 168 P C 0.875 178.184 177.300 0.015 0.000 1.229 168 P CA 0.806 64.011 63.100 0.175 0.000 0.788 168 P CB 0.189 32.077 31.700 0.313 0.000 1.072 169 A N 1.192 123.975 122.820 -0.061 0.000 1.986 169 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 169 A C 2.420 179.901 177.584 -0.172 0.000 1.171 169 A CA 1.781 53.773 52.037 -0.075 0.000 0.640 169 A CB -1.119 17.839 19.000 -0.070 0.000 0.811 169 A HN 0.078 nan 8.150 nan 0.000 0.451 170 R N -1.281 118.955 120.500 -0.440 0.000 2.189 170 R HA -0.051 4.289 4.340 -0.001 0.000 0.223 170 R C -0.331 175.780 176.300 -0.315 0.000 1.092 170 R CA 0.359 56.145 56.100 -0.524 0.000 0.989 170 R CB -0.674 28.930 30.300 -1.161 0.000 0.876 170 R HN 0.455 nan 8.270 nan 0.000 0.457 171 Y N -0.072 120.225 120.300 -0.006 0.000 2.497 171 Y HA 0.118 4.667 4.550 -0.002 0.000 0.334 171 Y C 1.594 177.511 175.900 0.028 0.000 1.199 171 Y CA -0.270 57.866 58.100 0.059 0.000 1.425 171 Y CB 0.340 38.857 38.460 0.096 0.000 1.291 171 Y HN 0.089 nan 8.280 nan 0.000 0.562 172 A N 2.898 125.839 122.820 0.201 0.000 1.917 172 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 172 A C 1.731 179.371 177.584 0.093 0.000 1.182 172 A CA 2.218 54.320 52.037 0.108 0.000 0.633 172 A CB -0.799 18.253 19.000 0.087 0.000 0.819 172 A HN 0.952 nan 8.150 nan 0.000 0.448 173 N N -0.474 118.290 118.700 0.106 0.000 2.521 173 N HA 0.299 5.038 4.740 -0.001 0.000 0.188 173 N C 0.155 175.719 175.510 0.090 0.000 1.146 173 N CA 0.177 53.275 53.050 0.080 0.000 0.893 173 N CB 0.026 38.548 38.487 0.057 0.000 0.975 173 N HN 0.499 nan 8.380 nan 0.000 0.451 174 A N 0.775 123.662 122.820 0.112 0.000 2.292 174 A HA 0.407 4.727 4.320 -0.001 0.000 0.319 174 A C -0.261 177.366 177.584 0.071 0.000 1.206 174 A CA -0.526 51.571 52.037 0.100 0.000 0.835 174 A CB 0.557 19.627 19.000 0.117 0.000 1.164 174 A HN 0.189 nan 8.150 nan 0.000 0.505 175 M N 3.422 123.062 119.600 0.068 0.000 2.146 175 M HA 0.497 4.977 4.480 -0.001 0.000 0.352 175 M C 0.109 176.441 176.300 0.053 0.000 1.343 175 M CA -0.118 55.217 55.300 0.058 0.000 1.115 175 M CB 0.499 33.139 32.600 0.066 0.000 1.657 175 M HN 0.757 nan 8.290 nan 0.000 0.471 176 A N 5.678 128.521 122.820 0.038 0.000 2.289 176 A HA 0.620 4.940 4.320 -0.001 0.000 0.298 176 A C -0.920 176.692 177.584 0.047 0.000 1.208 176 A CA -0.626 51.429 52.037 0.030 0.000 0.845 176 A CB 0.523 19.522 19.000 -0.002 0.000 1.125 176 A HN 0.679 nan 8.150 nan 0.000 0.517 177 V N 2.968 122.918 119.914 0.060 0.000 2.409 177 V HA 0.634 4.754 4.120 -0.001 0.000 0.291 177 V C 0.904 177.052 176.094 0.089 0.000 1.020 177 V CA -0.162 62.184 62.300 0.076 0.000 0.848 177 V CB 1.361 33.237 31.823 0.088 0.000 0.990 177 V HN 1.105 nan 8.190 nan 0.000 0.430 178 G N 2.821 111.676 108.800 0.091 0.000 2.502 178 G HA2 0.713 4.673 3.960 -0.001 0.000 0.305 178 G HA3 0.713 4.673 3.960 -0.001 0.000 0.305 178 G C -0.435 174.529 174.900 0.108 0.000 1.190 178 G CA -0.248 44.915 45.100 0.105 0.000 0.933 178 G HN 1.079 nan 8.290 nan 0.000 0.503 179 A N 0.041 122.927 122.820 0.110 0.000 2.317 179 A HA 0.822 5.142 4.320 -0.001 0.000 0.327 179 A C 0.403 178.008 177.584 0.035 0.000 1.178 179 A CA -0.242 51.858 52.037 0.105 0.000 0.817 179 A CB 1.094 20.229 19.000 0.226 0.000 1.189 179 A HN 1.224 nan 8.150 nan 0.000 0.489 180 T N -0.516 114.080 114.554 0.069 0.000 2.942 180 T HA 0.702 5.052 4.350 -0.001 0.000 0.289 180 T C -0.474 174.335 174.700 0.182 0.000 1.044 180 T CA -0.530 61.623 62.100 0.088 0.000 1.023 180 T CB 1.506 70.430 68.868 0.092 0.000 1.123 180 T HN 0.709 nan 8.240 nan 0.000 0.512 181 D N -0.102 120.377 120.400 0.131 0.000 2.569 181 D HA 0.226 4.865 4.640 -0.001 0.000 0.266 181 D C 1.025 177.304 176.300 -0.035 0.000 1.164 181 D CA -0.877 53.191 54.000 0.113 0.000 1.071 181 D CB 0.491 41.283 40.800 -0.013 0.000 1.183 181 D HN 0.570 nan 8.370 nan 0.000 0.613 182 Q N -1.100 118.414 119.800 -0.476 0.000 2.364 182 Q HA -0.054 4.286 4.340 -0.001 0.000 0.209 182 Q C 0.573 176.364 176.000 -0.349 0.000 0.977 182 Q CA 1.158 56.449 55.803 -0.854 0.000 0.885 182 Q CB -0.385 27.735 28.738 -1.030 0.000 0.941 182 Q HN 0.458 nan 8.270 nan 0.000 0.464 183 N N 0.247 118.832 118.700 -0.191 0.000 2.270 183 N HA 0.038 4.778 4.740 -0.001 0.000 0.198 183 N C -0.698 174.768 175.510 -0.073 0.000 1.117 183 N CA -0.135 52.844 53.050 -0.117 0.000 0.845 183 N CB 0.614 39.044 38.487 -0.094 0.000 0.980 183 N HN 0.080 nan 8.380 nan 0.000 0.486 184 N N 0.310 118.987 118.700 -0.039 0.000 2.776 184 N HA -0.158 4.581 4.740 -0.001 0.000 0.250 184 N C -1.387 174.086 175.510 -0.061 0.000 1.112 184 N CA 0.710 53.739 53.050 -0.035 0.000 0.733 184 N CB -1.550 36.897 38.487 -0.066 0.000 1.097 184 N HN 0.346 nan 8.380 nan 0.000 0.558 185 N N 0.582 119.272 118.700 -0.017 0.000 2.466 185 N HA 0.213 4.953 4.740 -0.001 0.000 0.294 185 N C 0.454 176.006 175.510 0.070 0.000 1.129 185 N CA -0.535 52.535 53.050 0.033 0.000 0.931 185 N CB 1.142 39.627 38.487 -0.003 0.000 1.193 185 N HN 0.213 nan 8.380 nan 0.000 0.500 186 R N 0.797 121.390 120.500 0.155 0.000 2.489 186 R HA 0.278 4.618 4.340 -0.001 0.000 0.287 186 R C -0.143 176.080 176.300 -0.128 0.000 1.053 186 R CA -0.368 55.746 56.100 0.023 0.000 1.036 186 R CB 0.212 30.441 30.300 -0.117 0.000 0.966 186 R HN 0.645 nan 8.270 nan 0.000 0.432 187 A N 3.030 125.691 122.820 -0.264 0.000 2.483 187 A HA 0.044 4.363 4.320 -0.001 0.000 0.238 187 A C 1.374 178.658 177.584 -0.500 0.000 1.070 187 A CA 0.351 52.084 52.037 -0.507 0.000 0.770 187 A CB 0.457 18.809 19.000 -1.079 0.000 1.008 187 A HN 1.026 nan 8.150 nan 0.000 0.497 188 S N 1.325 116.811 115.700 -0.355 0.000 2.419 188 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 188 S C 1.368 175.926 174.600 -0.069 0.000 1.016 188 S CA 1.816 59.924 58.200 -0.153 0.000 0.974 188 S CB -0.758 62.414 63.200 -0.047 0.000 0.786 188 S HN 1.234 nan 8.310 nan 0.000 0.492 189 F N 2.092 122.080 119.950 0.063 0.000 2.558 189 F HA 0.431 4.957 4.527 -0.002 0.000 0.298 189 F C 1.009 176.856 175.800 0.077 0.000 1.119 189 F CA -0.305 57.733 58.000 0.064 0.000 1.451 189 F CB -1.149 37.884 39.000 0.055 0.000 1.091 189 F HN 0.165 nan 8.300 nan 0.000 0.563 190 S N 1.607 117.265 115.700 -0.071 0.000 2.465 190 S HA 0.110 4.579 4.470 -0.001 0.000 0.280 190 S C 0.070 174.781 174.600 0.185 0.000 1.232 190 S CA -0.478 57.782 58.200 0.099 0.000 1.066 190 S CB -0.025 63.126 63.200 -0.082 0.000 0.929 190 S HN 0.504 nan 8.310 nan 0.000 0.494 191 Q N 2.628 122.530 119.800 0.171 0.000 2.394 191 Q HA 0.383 4.722 4.340 -0.001 0.000 0.248 191 Q C -0.585 175.489 176.000 0.124 0.000 0.992 191 Q CA 0.025 55.877 55.803 0.083 0.000 0.888 191 Q CB 0.645 29.377 28.738 -0.010 0.000 1.257 191 Q HN 0.817 nan 8.270 nan 0.000 0.462 192 Y N -1.497 118.770 120.300 -0.056 0.000 2.889 192 Y HA 0.842 5.391 4.550 -0.002 0.000 0.317 192 Y C 0.121 175.975 175.900 -0.076 0.000 1.414 192 Y CA -0.464 57.589 58.100 -0.078 0.000 1.091 192 Y CB 0.550 38.934 38.460 -0.126 0.000 1.358 192 Y HN 0.793 nan 8.280 nan 0.000 0.487 193 G N -0.094 108.728 108.800 0.037 0.000 2.396 193 G HA2 0.424 4.384 3.960 -0.001 0.000 0.254 193 G HA3 0.424 4.384 3.960 -0.001 0.000 0.254 193 G C -0.810 174.071 174.900 -0.032 0.000 1.248 193 G CA -0.265 44.802 45.100 -0.056 0.000 1.033 193 G HN 1.631 nan 8.290 nan 0.000 0.502 194 A N -0.304 122.484 122.820 -0.053 0.000 2.546 194 A HA 0.597 4.916 4.320 -0.001 0.000 0.243 194 A C 2.018 179.569 177.584 -0.054 0.000 1.063 194 A CA 2.549 54.562 52.037 -0.040 0.000 0.757 194 A CB -0.433 18.543 19.000 -0.039 0.000 0.991 194 A HN 2.942 nan 8.150 nan 0.000 0.503 195 G N 0.879 109.662 108.800 -0.030 0.000 2.217 195 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.246 195 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.246 195 G C 0.185 175.074 174.900 -0.017 0.000 0.990 195 G CA 0.227 45.308 45.100 -0.031 0.000 0.627 195 G HN 1.538 nan 8.290 nan 0.000 0.522 196 L N 1.858 123.078 121.223 -0.006 0.000 2.462 196 L HA 0.458 4.797 4.340 -0.001 0.000 0.272 196 L C 0.967 177.856 176.870 0.032 0.000 1.166 196 L CA 0.720 55.572 54.840 0.019 0.000 0.880 196 L CB 0.646 42.730 42.059 0.041 0.000 1.142 196 L HN 0.171 nan 8.230 nan 0.000 0.473 197 D N 4.546 124.968 120.400 0.037 0.000 2.323 197 D HA 0.224 4.863 4.640 -0.001 0.000 0.218 197 D C 0.268 176.598 176.300 0.051 0.000 0.973 197 D CA 0.856 54.880 54.000 0.041 0.000 0.890 197 D CB 0.854 41.679 40.800 0.041 0.000 1.011 197 D HN 0.493 nan 8.370 nan 0.000 0.499 198 I N -0.313 120.293 120.570 0.060 0.000 3.033 198 I HA 0.145 4.315 4.170 -0.001 0.000 0.306 198 I C -1.900 174.262 176.117 0.075 0.000 1.473 198 I CA -0.836 60.503 61.300 0.065 0.000 0.951 198 I CB 2.150 40.181 38.000 0.053 0.000 1.338 198 I HN -0.220 nan 8.210 nan 0.000 0.518 199 V N 1.511 121.470 119.914 0.074 0.000 3.074 199 V HA 1.088 5.207 4.120 -0.001 0.000 0.314 199 V C -0.653 175.457 176.094 0.027 0.000 1.117 199 V CA -0.073 62.271 62.300 0.073 0.000 1.014 199 V CB 1.292 33.184 31.823 0.114 0.000 1.057 199 V HN 1.183 nan 8.190 nan 0.000 0.438 200 A N 2.174 124.993 122.820 -0.000 0.000 2.610 200 A HA 0.956 5.275 4.320 -0.001 0.000 0.291 200 A C -3.310 174.156 177.584 -0.197 0.000 1.086 200 A CA -1.732 50.235 52.037 -0.117 0.000 0.677 200 A CB 1.511 20.459 19.000 -0.087 0.000 1.278 200 A HN 0.704 nan 8.150 nan 0.000 0.414 201 P HA 0.221 nan 4.420 nan 0.000 0.261 201 P C 0.687 177.851 177.300 -0.227 0.000 1.183 201 P CA 1.183 63.998 63.100 -0.475 0.000 0.761 201 P CB 0.589 31.552 31.700 -1.229 0.000 0.785 202 G N 1.887 110.758 108.800 0.118 0.000 4.213 202 G HA2 0.286 4.246 3.960 -0.001 0.000 0.274 202 G HA3 0.286 4.246 3.960 -0.001 0.000 0.274 202 G C -0.589 174.550 174.900 0.399 0.000 1.033 202 G CA 0.073 45.327 45.100 0.256 0.000 0.822 202 G HN 0.399 nan 8.290 nan 0.000 0.432 203 V N 0.572 120.762 119.914 0.459 0.000 2.540 203 V HA 0.385 4.504 4.120 -0.001 0.000 0.302 203 V C 0.298 176.704 176.094 0.520 0.000 1.035 203 V CA -0.814 61.763 62.300 0.462 0.000 0.873 203 V CB 1.214 33.260 31.823 0.372 0.000 0.992 203 V HN 0.531 nan 8.190 nan 0.000 0.428 204 N N 1.669 120.592 118.700 0.371 0.000 2.714 204 N HA -0.142 4.598 4.740 -0.001 0.000 0.253 204 N C -0.466 175.322 175.510 0.463 0.000 1.024 204 N CA 0.032 53.295 53.050 0.354 0.000 0.726 204 N CB -0.374 38.294 38.487 0.303 0.000 0.908 204 N HN 0.429 nan 8.380 nan 0.000 0.542 205 V N 1.235 121.356 119.914 0.345 0.000 2.348 205 V HA 0.130 4.250 4.120 -0.001 0.000 0.270 205 V C 0.571 176.839 176.094 0.290 0.000 1.037 205 V CA -0.180 62.269 62.300 0.248 0.000 0.872 205 V CB 1.472 33.435 31.823 0.232 0.000 1.002 205 V HN 0.259 nan 8.190 nan 0.000 0.464 206 Q N 3.472 123.381 119.800 0.180 0.000 2.267 206 Q HA 0.592 4.931 4.340 -0.001 0.000 0.255 206 Q C -0.235 175.750 176.000 -0.025 0.000 0.923 206 Q CA 0.084 55.981 55.803 0.157 0.000 0.925 206 Q CB 1.289 30.106 28.738 0.132 0.000 1.195 206 Q HN 0.827 nan 8.270 nan 0.000 0.417 207 S N 1.391 117.008 115.700 -0.139 0.000 2.727 207 S HA 0.457 4.926 4.470 -0.001 0.000 0.278 207 S C -1.174 173.369 174.600 -0.095 0.000 1.186 207 S CA -0.387 57.599 58.200 -0.357 0.000 0.836 207 S CB 1.078 63.711 63.200 -0.945 0.000 1.186 207 S HN 0.763 nan 8.310 nan 0.000 0.499 208 T N 0.801 115.239 114.554 -0.193 0.000 2.932 208 T HA 0.443 4.793 4.350 -0.001 0.000 0.312 208 T C -0.767 173.886 174.700 -0.079 0.000 1.071 208 T CA 0.115 61.999 62.100 -0.361 0.000 1.128 208 T CB 0.257 68.695 68.868 -0.716 0.000 0.984 208 T HN 0.584 nan 8.240 nan 0.000 0.549 209 Y N 2.183 122.369 120.300 -0.191 0.000 2.534 209 Y HA 0.477 5.026 4.550 -0.001 0.000 0.345 209 Y C -2.807 173.119 175.900 0.044 0.000 1.031 209 Y CA -2.647 55.452 58.100 -0.002 0.000 1.022 209 Y CB 2.059 40.551 38.460 0.054 0.000 1.292 209 Y HN 0.511 nan 8.280 nan 0.000 0.459 210 P HA 0.179 nan 4.420 nan 0.000 0.267 210 P C 0.060 177.323 177.300 -0.062 0.000 1.201 210 P CA 2.294 65.262 63.100 -0.221 0.000 0.775 210 P CB 0.499 31.992 31.700 -0.344 0.000 0.854 211 G N 0.949 109.714 108.800 -0.059 0.000 2.132 211 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.228 211 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.228 211 G C 0.326 175.160 174.900 -0.110 0.000 1.000 211 G CA 0.078 45.152 45.100 -0.045 0.000 0.693 211 G HN 0.568 nan 8.290 nan 0.000 0.515 212 S N -1.456 114.088 115.700 -0.260 0.000 3.614 212 S HA -0.171 4.299 4.470 -0.001 0.000 0.360 212 S C 0.593 174.965 174.600 -0.380 0.000 1.023 212 S CA 2.047 59.891 58.200 -0.594 0.000 1.114 212 S CB -1.369 61.602 63.200 -0.383 0.000 0.907 212 S HN 1.781 nan 8.310 nan 0.000 0.470 213 T N -0.780 113.645 114.554 -0.214 0.000 2.831 213 T HA 0.769 5.119 4.350 -0.001 0.000 0.287 213 T C -1.538 172.877 174.700 -0.474 0.000 1.070 213 T CA -0.513 61.482 62.100 -0.175 0.000 1.010 213 T CB 0.868 69.777 68.868 0.068 0.000 1.264 213 T HN 0.177 nan 8.240 nan 0.000 0.532 214 Y N -0.150 120.287 120.300 0.228 0.000 2.499 214 Y HA 0.769 5.318 4.550 -0.002 0.000 0.347 214 Y C 0.169 176.136 175.900 0.112 0.000 0.987 214 Y CA -0.932 57.271 58.100 0.170 0.000 1.044 214 Y CB 2.200 40.721 38.460 0.102 0.000 1.245 214 Y HN 0.832 nan 8.280 nan 0.000 0.461 215 A N 0.904 123.884 122.820 0.266 0.000 2.572 215 A HA 0.711 5.030 4.320 -0.001 0.000 0.295 215 A C -1.283 176.461 177.584 0.266 0.000 1.072 215 A CA -0.814 51.286 52.037 0.105 0.000 0.691 215 A CB 1.738 20.595 19.000 -0.238 0.000 1.291 215 A HN 0.553 nan 8.150 nan 0.000 0.404 216 S N 1.018 116.808 115.700 0.151 0.000 2.433 216 S HA 0.750 5.220 4.470 -0.001 0.000 0.310 216 S C -0.681 173.962 174.600 0.072 0.000 1.097 216 S CA -0.422 57.893 58.200 0.192 0.000 1.103 216 S CB -0.326 62.969 63.200 0.159 0.000 0.992 216 S HN 0.568 nan 8.310 nan 0.000 0.469 217 L N 4.071 125.316 121.223 0.036 0.000 2.327 217 L HA 0.674 5.013 4.340 -0.001 0.000 0.258 217 L C -0.424 176.461 176.870 0.025 0.000 1.024 217 L CA -1.204 53.575 54.840 -0.101 0.000 0.825 217 L CB 2.085 43.887 42.059 -0.430 0.000 1.386 217 L HN 0.563 nan 8.230 nan 0.000 0.417 218 N N 0.359 119.052 118.700 -0.011 0.000 2.272 218 N HA 0.803 5.542 4.740 -0.001 0.000 0.305 218 N C -0.567 174.875 175.510 -0.114 0.000 1.103 218 N CA -0.355 52.721 53.050 0.043 0.000 0.791 218 N CB 2.669 41.183 38.487 0.045 0.000 1.356 218 N HN 0.827 nan 8.380 nan 0.000 0.486 219 G N -0.995 107.796 108.800 -0.015 0.000 2.350 219 G HA2 0.002 3.962 3.960 -0.001 0.000 0.305 219 G HA3 0.002 3.962 3.960 -0.001 0.000 0.305 219 G C 0.429 175.445 174.900 0.194 0.000 1.479 219 G CA -0.114 44.874 45.100 -0.187 0.000 0.949 219 G HN 0.428 nan 8.290 nan 0.000 0.651 220 T N -1.809 112.893 114.554 0.246 0.000 3.007 220 T HA 0.001 4.350 4.350 -0.001 0.000 0.270 220 T C 2.304 177.109 174.700 0.175 0.000 1.107 220 T CA 2.218 64.471 62.100 0.256 0.000 1.118 220 T CB -0.078 68.931 68.868 0.234 0.000 0.889 220 T HN 0.482 nan 8.240 nan 0.000 0.506 221 S N 1.310 117.100 115.700 0.150 0.000 2.399 221 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 221 S C 1.796 176.458 174.600 0.103 0.000 1.022 221 S CA 1.341 59.632 58.200 0.153 0.000 0.983 221 S CB -0.386 62.962 63.200 0.246 0.000 0.803 221 S HN 0.377 nan 8.310 nan 0.000 0.480 222 M N 0.757 120.435 119.600 0.131 0.000 2.388 222 M HA 0.241 4.720 4.480 -0.001 0.000 0.265 222 M C 2.106 178.557 176.300 0.253 0.000 1.088 222 M CA 0.706 56.115 55.300 0.180 0.000 1.134 222 M CB -0.641 32.084 32.600 0.208 0.000 1.384 222 M HN 0.293 nan 8.290 nan 0.000 0.447 223 A N -0.636 122.315 122.820 0.219 0.000 1.897 223 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 223 A C 2.231 179.946 177.584 0.219 0.000 1.181 223 A CA 2.019 54.172 52.037 0.194 0.000 0.620 223 A CB -1.200 17.879 19.000 0.132 0.000 0.821 223 A HN 0.427 nan 8.150 nan 0.000 0.443 224 T N 1.174 115.827 114.554 0.164 0.000 2.624 224 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 224 T C -0.210 174.561 174.700 0.118 0.000 1.041 224 T CA 1.972 64.149 62.100 0.129 0.000 1.159 224 T CB -1.337 67.600 68.868 0.113 0.000 0.863 224 T HN 0.519 nan 8.240 nan 0.000 0.434 225 P HA -0.094 nan 4.420 nan 0.000 0.222 225 P C 0.733 178.021 177.300 -0.021 0.000 1.147 225 P CA 1.385 64.495 63.100 0.016 0.000 0.790 225 P CB -0.165 31.508 31.700 -0.045 0.000 0.780 226 H N -0.635 118.434 119.070 -0.002 0.000 2.395 226 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 226 H C 2.025 177.358 175.328 0.008 0.000 1.070 226 H CA 1.108 57.146 56.048 -0.018 0.000 1.356 226 H CB -0.913 28.820 29.762 -0.048 0.000 1.401 226 H HN -0.092 nan 8.280 nan 0.000 0.524 227 V N 0.481 120.489 119.914 0.156 0.000 2.379 227 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 227 V C 2.549 178.699 176.094 0.093 0.000 1.044 227 V CA 1.420 63.786 62.300 0.110 0.000 1.036 227 V CB -0.934 30.949 31.823 0.099 0.000 0.664 227 V HN 0.554 nan 8.190 nan 0.000 0.453 228 A N 0.795 123.666 122.820 0.085 0.000 1.908 228 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 228 A C 2.405 180.032 177.584 0.072 0.000 1.181 228 A CA 2.079 54.164 52.037 0.080 0.000 0.627 228 A CB -1.200 17.843 19.000 0.072 0.000 0.818 228 A HN 0.524 nan 8.150 nan 0.000 0.445 229 G N -0.756 108.073 108.800 0.049 0.000 2.402 229 G HA2 0.057 4.016 3.960 -0.001 0.000 0.216 229 G HA3 0.057 4.016 3.960 -0.001 0.000 0.216 229 G C 1.714 176.651 174.900 0.063 0.000 1.162 229 G CA 1.287 46.412 45.100 0.042 0.000 0.777 229 G HN 0.804 nan 8.290 nan 0.000 0.539 230 A N 1.088 123.950 122.820 0.071 0.000 1.972 230 A HA 0.318 4.637 4.320 -0.001 0.000 0.219 230 A C 2.758 180.395 177.584 0.089 0.000 1.169 230 A CA 2.041 54.125 52.037 0.077 0.000 0.635 230 A CB -0.606 18.440 19.000 0.077 0.000 0.810 230 A HN 0.706 nan 8.150 nan 0.000 0.446 231 A N -0.124 122.754 122.820 0.096 0.000 1.930 231 A HA 0.199 4.519 4.320 -0.001 0.000 0.217 231 A C 2.457 180.093 177.584 0.087 0.000 1.175 231 A CA 1.851 53.954 52.037 0.110 0.000 0.627 231 A CB -0.874 18.194 19.000 0.113 0.000 0.815 231 A HN 0.998 nan 8.150 nan 0.000 0.443 232 A N -0.189 122.677 122.820 0.077 0.000 1.930 232 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 232 A C 2.143 179.746 177.584 0.032 0.000 1.175 232 A CA 1.380 53.451 52.037 0.057 0.000 0.627 232 A CB -0.543 18.497 19.000 0.068 0.000 0.815 232 A HN 0.474 nan 8.150 nan 0.000 0.443 233 L N -0.625 120.626 121.223 0.047 0.000 2.017 233 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 233 L C 2.530 179.401 176.870 0.003 0.000 1.073 233 L CA 1.173 56.034 54.840 0.035 0.000 0.745 233 L CB -0.728 41.367 42.059 0.061 0.000 0.894 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 V N 0.213 120.143 119.914 0.027 0.000 2.332 234 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 234 V C 2.592 178.622 176.094 -0.106 0.000 1.055 234 V CA 2.058 64.356 62.300 -0.005 0.000 1.038 234 V CB -0.554 31.359 31.823 0.151 0.000 0.651 234 V HN 0.396 nan 8.190 nan 0.000 0.450 235 K N 0.554 120.927 120.400 -0.044 0.000 2.057 235 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 235 K C 2.240 178.745 176.600 -0.159 0.000 1.049 235 K CA 1.908 58.136 56.287 -0.097 0.000 0.931 235 K CB -0.505 31.939 32.500 -0.094 0.000 0.714 235 K HN 0.545 nan 8.250 nan 0.000 0.440 236 Q N 0.385 120.115 119.800 -0.117 0.000 2.061 236 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 236 Q C 2.005 177.917 176.000 -0.146 0.000 0.984 236 Q CA 2.206 57.944 55.803 -0.108 0.000 0.846 236 Q CB -0.178 28.523 28.738 -0.061 0.000 0.902 236 Q HN 0.359 nan 8.270 nan 0.000 0.421 237 K N -0.054 120.241 120.400 -0.175 0.000 2.097 237 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 237 K C -0.341 176.049 176.600 -0.350 0.000 1.050 237 K CA 1.572 57.723 56.287 -0.226 0.000 0.938 237 K CB 0.226 32.596 32.500 -0.217 0.000 0.718 237 K HN 0.197 nan 8.250 nan 0.000 0.442 238 N N 0.819 119.221 118.700 -0.495 0.000 2.790 238 N HA 0.164 4.903 4.740 -0.001 0.000 0.256 238 N C -2.411 172.831 175.510 -0.446 0.000 1.409 238 N CA -1.352 51.251 53.050 -0.746 0.000 0.799 238 N CB 1.884 39.295 38.487 -1.793 0.000 1.170 238 N HN 0.027 nan 8.380 nan 0.000 0.507 239 P HA -0.177 nan 4.420 nan 0.000 0.219 239 P C 1.068 178.328 177.300 -0.067 0.000 1.146 239 P CA 1.238 64.248 63.100 -0.150 0.000 0.808 239 P CB 0.246 31.879 31.700 -0.111 0.000 0.779 240 S N -3.868 111.813 115.700 -0.033 0.000 2.593 240 S HA 0.012 4.482 4.470 -0.001 0.000 0.217 240 S C 0.429 175.176 174.600 0.245 0.000 0.966 240 S CA -0.596 57.655 58.200 0.085 0.000 0.914 240 S CB -0.716 62.536 63.200 0.087 0.000 0.776 240 S HN -0.055 nan 8.310 nan 0.000 0.523 241 W N 3.800 125.074 121.300 -0.043 0.000 2.202 241 W HA 0.572 5.219 4.660 -0.021 0.000 0.332 241 W C 1.065 177.574 176.519 -0.017 0.000 1.263 241 W CA -1.493 55.832 57.345 -0.033 0.000 1.223 241 W CB 0.771 30.202 29.460 -0.048 0.000 1.128 241 W HN 0.311 nan 8.180 nan 0.000 0.573 242 S N 1.736 117.530 115.700 0.157 0.000 2.686 242 S HA 0.134 4.604 4.470 -0.001 0.000 0.270 242 S C 1.200 175.862 174.600 0.103 0.000 1.194 242 S CA -0.091 58.169 58.200 0.100 0.000 0.990 242 S CB 0.671 63.893 63.200 0.037 0.000 1.029 242 S HN 0.500 nan 8.310 nan 0.000 0.560 243 N N 0.966 119.719 118.700 0.088 0.000 2.061 243 N HA -0.157 4.582 4.740 -0.001 0.000 0.193 243 N C 1.545 177.091 175.510 0.061 0.000 1.030 243 N CA 1.833 54.936 53.050 0.088 0.000 0.856 243 N CB -1.579 36.953 38.487 0.075 0.000 1.023 243 N HN 0.378 nan 8.380 nan 0.000 0.424 244 V N 0.988 120.918 119.914 0.026 0.000 2.343 244 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 244 V C 2.638 178.707 176.094 -0.042 0.000 1.051 244 V CA 1.818 64.117 62.300 -0.002 0.000 1.036 244 V CB -0.827 30.985 31.823 -0.017 0.000 0.654 244 V HN 0.335 nan 8.190 nan 0.000 0.451 245 Q N -0.605 119.137 119.800 -0.098 0.000 2.084 245 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 245 Q C 2.260 178.176 176.000 -0.141 0.000 0.978 245 Q CA 1.880 57.515 55.803 -0.280 0.000 0.844 245 Q CB -0.236 28.163 28.738 -0.565 0.000 0.898 245 Q HN 0.591 nan 8.270 nan 0.000 0.426 246 I N 0.266 120.893 120.570 0.096 0.000 2.142 246 I HA -0.324 3.846 4.170 -0.001 0.000 0.240 246 I C 2.653 178.878 176.117 0.180 0.000 1.078 246 I CA 1.268 62.723 61.300 0.258 0.000 1.343 246 I CB -0.329 37.819 38.000 0.247 0.000 1.046 246 I HN 0.182 nan 8.210 nan 0.000 0.405 247 R N 1.212 121.775 120.500 0.106 0.000 2.083 247 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 247 R C 2.087 178.426 176.300 0.065 0.000 1.137 247 R CA 2.086 58.235 56.100 0.082 0.000 0.951 247 R CB -0.216 30.119 30.300 0.058 0.000 0.851 247 R HN 0.344 nan 8.270 nan 0.000 0.434 248 N N -0.223 118.499 118.700 0.036 0.000 2.188 248 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 248 N C 1.595 177.134 175.510 0.047 0.000 1.018 248 N CA 1.353 54.412 53.050 0.015 0.000 0.858 248 N CB -0.469 37.999 38.487 -0.031 0.000 0.989 248 N HN 0.411 nan 8.380 nan 0.000 0.426 249 H N 0.764 119.826 119.070 -0.013 0.000 2.363 249 H HA 0.166 4.727 4.556 0.007 0.000 0.301 249 H C 2.032 177.414 175.328 0.091 0.000 1.074 249 H CA 1.048 57.131 56.048 0.058 0.000 1.354 249 H CB -0.225 29.656 29.762 0.198 0.000 1.397 249 H HN 0.060 nan 8.280 nan 0.000 0.516 250 L N 0.009 121.295 121.223 0.104 0.000 2.079 250 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 250 L C 2.349 179.212 176.870 -0.011 0.000 1.081 250 L CA 1.541 56.405 54.840 0.040 0.000 0.752 250 L CB -0.267 41.843 42.059 0.085 0.000 0.896 250 L HN 0.283 nan 8.230 nan 0.000 0.433 251 K N -0.371 120.030 120.400 0.002 0.000 2.031 251 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 251 K C 1.875 178.454 176.600 -0.035 0.000 1.049 251 K CA 0.985 57.270 56.287 -0.005 0.000 0.939 251 K CB -0.111 32.395 32.500 0.010 0.000 0.717 251 K HN 0.282 nan 8.250 nan 0.000 0.438 252 N N 0.602 119.266 118.700 -0.059 0.000 2.364 252 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 252 N C 1.530 176.976 175.510 -0.107 0.000 1.022 252 N CA 1.712 54.718 53.050 -0.073 0.000 0.883 252 N CB -0.018 38.439 38.487 -0.050 0.000 0.965 252 N HN 0.361 nan 8.380 nan 0.000 0.438 253 T N -2.663 111.789 114.554 -0.170 0.000 3.069 253 T HA 0.456 4.806 4.350 -0.001 0.000 0.252 253 T C 0.731 175.382 174.700 -0.082 0.000 1.053 253 T CA -0.412 61.595 62.100 -0.155 0.000 0.964 253 T CB 0.284 68.997 68.868 -0.259 0.000 1.005 253 T HN 0.107 nan 8.240 nan 0.000 0.532 254 A N 1.562 124.348 122.820 -0.056 0.000 2.346 254 A HA 0.527 4.847 4.320 -0.001 0.000 0.252 254 A C 0.495 178.058 177.584 -0.035 0.000 1.089 254 A CA -0.353 51.664 52.037 -0.033 0.000 0.797 254 A CB -0.078 18.913 19.000 -0.015 0.000 1.047 254 A HN 0.361 nan 8.150 nan 0.000 0.494 255 T N 1.901 116.433 114.554 -0.036 0.000 2.723 255 T HA 0.312 4.662 4.350 -0.001 0.000 0.297 255 T C 0.552 175.216 174.700 -0.060 0.000 0.925 255 T CA 0.250 62.322 62.100 -0.046 0.000 1.030 255 T CB 0.300 69.139 68.868 -0.049 0.000 0.905 255 T HN 0.784 nan 8.240 nan 0.000 0.502 256 S N 3.296 118.965 115.700 -0.052 0.000 2.546 256 S HA 0.135 4.604 4.470 -0.001 0.000 0.290 256 S C 0.934 175.461 174.600 -0.122 0.000 1.290 256 S CA -0.425 57.741 58.200 -0.057 0.000 1.069 256 S CB -0.007 63.174 63.200 -0.031 0.000 0.846 256 S HN 0.658 nan 8.310 nan 0.000 0.495 257 L N 4.623 125.721 121.223 -0.207 0.000 2.858 257 L HA 0.429 4.768 4.340 -0.001 0.000 0.251 257 L C 1.210 177.853 176.870 -0.377 0.000 1.149 257 L CA 0.204 54.774 54.840 -0.450 0.000 0.955 257 L CB -0.278 41.183 42.059 -0.996 0.000 1.289 257 L HN 0.984 nan 8.230 nan 0.000 0.542 258 G N -0.376 108.390 108.800 -0.056 0.000 2.240 258 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.199 258 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.199 258 G C -0.728 174.309 174.900 0.227 0.000 1.342 258 G CA -0.186 44.991 45.100 0.128 0.000 1.145 258 G HN -0.115 nan 8.290 nan 0.000 0.477 259 S N 0.610 116.446 115.700 0.228 0.000 2.593 259 S HA 0.315 4.785 4.470 -0.001 0.000 0.300 259 S C 2.088 176.757 174.600 0.116 0.000 1.267 259 S CA 1.406 59.672 58.200 0.109 0.000 1.065 259 S CB 0.394 63.589 63.200 -0.007 0.000 0.807 259 S HN 1.806 nan 8.310 nan 0.000 0.499 260 T N 2.172 116.770 114.554 0.073 0.000 3.035 260 T HA -0.070 4.280 4.350 -0.001 0.000 0.268 260 T C 1.622 176.343 174.700 0.034 0.000 1.109 260 T CA 1.099 63.240 62.100 0.067 0.000 1.119 260 T CB -0.344 68.554 68.868 0.049 0.000 0.900 260 T HN 0.720 nan 8.240 nan 0.000 0.503 261 N N 0.863 119.568 118.700 0.009 0.000 2.270 261 N HA 0.021 4.761 4.740 -0.001 0.000 0.181 261 N C 1.757 177.272 175.510 0.007 0.000 1.016 261 N CA 0.815 53.883 53.050 0.030 0.000 0.870 261 N CB -0.081 38.431 38.487 0.043 0.000 0.979 261 N HN 0.435 nan 8.380 nan 0.000 0.431 262 L N -0.742 120.331 121.223 -0.249 0.000 2.249 262 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 262 L C 0.803 177.332 176.870 -0.569 0.000 1.090 262 L CA 0.649 55.109 54.840 -0.633 0.000 0.802 262 L CB 0.003 41.295 42.059 -1.279 0.000 0.947 262 L HN 0.162 nan 8.230 nan 0.000 0.453 263 Y N -0.872 119.412 120.300 -0.026 0.000 2.588 263 Y HA 0.443 4.992 4.550 -0.001 0.000 0.247 263 Y C 1.407 177.310 175.900 0.005 0.000 1.157 263 Y CA -0.067 58.023 58.100 -0.016 0.000 1.215 263 Y CB -0.028 38.413 38.460 -0.032 0.000 1.245 263 Y HN 0.135 nan 8.280 nan 0.000 0.534 264 G N 0.595 109.467 108.800 0.120 0.000 2.566 264 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.280 264 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.280 264 G C 1.281 176.239 174.900 0.095 0.000 1.225 264 G CA 0.449 45.602 45.100 0.088 0.000 0.966 264 G HN 0.209 nan 8.290 nan 0.000 0.560 265 S N 1.178 116.917 115.700 0.065 0.000 2.481 265 S HA 0.385 4.854 4.470 -0.001 0.000 0.231 265 S C 1.316 175.939 174.600 0.037 0.000 0.996 265 S CA 1.868 60.094 58.200 0.043 0.000 0.942 265 S CB -0.596 62.618 63.200 0.023 0.000 0.768 265 S HN 2.353 nan 8.310 nan 0.000 0.520 266 G N 0.408 109.241 108.800 0.055 0.000 2.298 266 G HA2 0.033 3.993 3.960 -0.001 0.000 0.309 266 G HA3 0.033 3.993 3.960 -0.001 0.000 0.309 266 G C -1.475 173.428 174.900 0.006 0.000 1.279 266 G CA -0.788 44.319 45.100 0.012 0.000 1.042 266 G HN 0.242 nan 8.290 nan 0.000 0.480 267 L N 0.851 122.054 121.223 -0.033 0.000 2.319 267 L HA 0.666 5.006 4.340 -0.001 0.000 0.280 267 L C 1.100 177.961 176.870 -0.015 0.000 1.099 267 L CA -0.239 54.586 54.840 -0.025 0.000 0.828 267 L CB 1.236 43.268 42.059 -0.045 0.000 1.150 267 L HN 1.074 nan 8.230 nan 0.000 0.442 268 V N 6.068 125.980 119.914 -0.004 0.000 2.788 268 V HA 0.123 4.242 4.120 -0.001 0.000 0.307 268 V C -0.103 175.989 176.094 -0.003 0.000 1.069 268 V CA 0.103 62.407 62.300 0.007 0.000 1.173 268 V CB 0.717 32.557 31.823 0.030 0.000 0.925 268 V HN 0.996 nan 8.190 nan 0.000 0.492 269 N N 4.563 123.261 118.700 -0.002 0.000 2.577 269 N HA 0.473 5.213 4.740 -0.001 0.000 0.275 269 N C 0.295 175.807 175.510 0.002 0.000 1.091 269 N CA 0.124 53.169 53.050 -0.007 0.000 0.843 269 N CB 1.691 40.168 38.487 -0.017 0.000 1.295 269 N HN 0.680 nan 8.380 nan 0.000 0.530 270 A N 2.395 125.218 122.820 0.004 0.000 2.015 270 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 270 A C 1.743 179.330 177.584 0.006 0.000 1.163 270 A CA 0.984 53.027 52.037 0.011 0.000 0.646 270 A CB -0.220 18.778 19.000 -0.004 0.000 0.806 270 A HN 0.691 nan 8.150 nan 0.000 0.448 271 E N 0.715 120.910 120.200 -0.010 0.000 2.028 271 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 271 E C 2.183 178.790 176.600 0.012 0.000 0.984 271 E CA 1.308 57.704 56.400 -0.006 0.000 0.800 271 E CB -0.402 29.289 29.700 -0.015 0.000 0.758 271 E HN 0.416 nan 8.360 nan 0.000 0.448 272 A N 1.289 124.114 122.820 0.007 0.000 1.933 272 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 272 A C 2.371 179.976 177.584 0.036 0.000 1.175 272 A CA 2.131 54.174 52.037 0.010 0.000 0.628 272 A CB -0.640 18.349 19.000 -0.018 0.000 0.814 272 A HN 0.352 nan 8.150 nan 0.000 0.444 273 A N -0.706 122.139 122.820 0.040 0.000 2.119 273 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 273 A C 1.934 179.653 177.584 0.225 0.000 1.153 273 A CA 1.871 53.981 52.037 0.122 0.000 0.692 273 A CB -0.681 18.384 19.000 0.108 0.000 0.799 273 A HN 0.761 nan 8.150 nan 0.000 0.458 274 T N -2.256 112.364 114.554 0.111 0.000 3.129 274 T HA 0.296 4.645 4.350 -0.001 0.000 0.267 274 T C 0.635 175.357 174.700 0.037 0.000 1.018 274 T CA -0.217 61.918 62.100 0.058 0.000 0.903 274 T CB -0.325 68.557 68.868 0.024 0.000 1.067 274 T HN 0.656 nan 8.240 nan 0.000 0.549 275 R N 0.000 120.543 120.500 0.072 0.000 2.786 275 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 275 R CA 0.000 56.128 56.100 0.047 0.000 0.921 275 R CB 0.000 30.329 30.300 0.049 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535