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 2man_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATGLHVKNGR LYEANGQEFI IRGVSHPHNW YPQHTQAFAD IKSHGANTVR DATA SEQUENCE VVLSNGVRWS KNGPSDVANV ISLcKQNRLI cMLEVHDTTG YGEQSGASTL DATA SEQUENCE DQAVDYWIEL KSVLQGEEDY VLINIGNEPY GNDSATVAAW ATDTSAAIQR DATA SEQUENCE LRAAGFEHTL VVDAPNWGQD WTNTMRNNAD QVYASDPTGN TVFSIHMYGV DATA SEQUENCE YSQASTITSY LEHFVNAGLP LIIGEFGHDX XXXNPDEDTI MAEAERLKLG DATA SEQUENCE YIGWSWSGNG GGVEYLDMVY NFDGDNLSPW GERIFYGPNG IASTAKEAVI DATA SEQUENCE FG 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 0.000 177.501 177.584 -0.139 0.000 1.274 1 A CA 0.000 51.969 52.037 -0.114 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 T N -0.219 114.255 114.554 -0.133 0.000 2.909 2 T HA 0.673 5.030 4.350 0.011 0.000 0.289 2 T C 0.788 175.412 174.700 -0.127 0.000 1.005 2 T CA 0.451 62.473 62.100 -0.130 0.000 1.084 2 T CB 1.580 70.370 68.868 -0.130 0.000 0.975 2 T HN 1.774 nan 8.240 nan 0.000 0.509 3 G N 1.886 110.627 108.800 -0.099 0.000 2.694 3 G HA2 0.427 4.394 3.960 0.011 0.000 0.212 3 G HA3 0.427 4.394 3.960 0.011 0.000 0.212 3 G C -0.059 174.868 174.900 0.046 0.000 2.030 3 G CA -0.969 44.073 45.100 -0.097 0.000 0.731 3 G HN 0.756 nan 8.290 nan 0.000 0.795 4 L N 2.795 124.015 121.223 -0.004 0.000 2.525 4 L HA 0.300 4.646 4.340 0.011 0.000 0.278 4 L C 0.484 177.460 176.870 0.176 0.000 1.218 4 L CA -0.005 54.866 54.840 0.052 0.000 0.878 4 L CB 0.375 42.425 42.059 -0.015 0.000 1.127 4 L HN 0.679 nan 8.230 nan 0.000 0.492 5 H N 0.892 119.999 119.070 0.062 0.000 2.948 5 H HA 0.538 5.101 4.556 0.011 0.000 0.315 5 H C -1.540 173.891 175.328 0.171 0.000 1.360 5 H CA -0.985 55.115 56.048 0.086 0.000 1.125 5 H CB 1.223 31.017 29.762 0.053 0.000 1.844 5 H HN 0.229 nan 8.280 nan 0.000 0.529 6 V N 1.102 121.117 119.914 0.169 0.000 2.435 6 V HA 0.415 4.542 4.120 0.011 0.000 0.290 6 V C 0.040 176.292 176.094 0.263 0.000 1.030 6 V CA -0.593 61.821 62.300 0.190 0.000 0.881 6 V CB 1.397 33.369 31.823 0.250 0.000 0.983 6 V HN 0.724 nan 8.190 nan 0.000 0.445 7 K N 3.713 124.289 120.400 0.294 0.000 2.535 7 K HA 0.373 4.700 4.320 0.011 0.000 0.250 7 K C -0.176 176.559 176.600 0.225 0.000 0.948 7 K CA -0.595 55.815 56.287 0.205 0.000 0.796 7 K CB 0.929 33.416 32.500 -0.022 0.000 1.216 7 K HN 0.711 nan 8.250 nan 0.000 0.432 8 N N 2.763 121.550 118.700 0.145 0.000 2.727 8 N HA -0.217 4.529 4.740 0.011 0.000 0.249 8 N C 0.416 175.988 175.510 0.102 0.000 1.048 8 N CA 1.475 54.589 53.050 0.107 0.000 0.714 8 N CB -1.238 37.304 38.487 0.092 0.000 0.959 8 N HN 1.122 nan 8.380 nan 0.000 0.544 9 G N -1.159 107.693 108.800 0.086 0.000 2.162 9 G HA2 -0.361 3.605 3.960 0.011 0.000 0.260 9 G HA3 -0.361 3.605 3.960 0.011 0.000 0.260 9 G C 0.183 175.127 174.900 0.073 0.000 0.976 9 G CA 0.901 46.029 45.100 0.047 0.000 0.655 9 G HN 0.638 nan 8.290 nan 0.000 0.533 10 R N -1.455 119.109 120.500 0.107 0.000 2.912 10 R HA 0.757 5.104 4.340 0.011 0.000 0.262 10 R C -0.994 175.244 176.300 -0.103 0.000 1.057 10 R CA -1.099 54.989 56.100 -0.020 0.000 0.981 10 R CB 1.445 31.689 30.300 -0.094 0.000 1.201 10 R HN 0.164 nan 8.270 nan 0.000 0.484 11 L N 1.645 122.690 121.223 -0.297 0.000 2.282 11 L HA 0.458 4.804 4.340 0.011 0.000 0.288 11 L C -1.628 174.923 176.870 -0.532 0.000 1.033 11 L CA -0.131 54.561 54.840 -0.247 0.000 0.807 11 L CB 0.732 42.743 42.059 -0.081 0.000 1.209 11 L HN 0.449 nan 8.230 nan 0.000 0.423 12 Y N 2.376 122.550 120.300 -0.210 0.000 2.477 12 Y HA 0.463 5.020 4.550 0.011 0.000 0.347 12 Y C 0.086 175.860 175.900 -0.211 0.000 0.981 12 Y CA -0.860 57.099 58.100 -0.235 0.000 1.033 12 Y CB 1.652 39.870 38.460 -0.403 0.000 1.245 12 Y HN 0.559 nan 8.280 nan 0.000 0.455 13 E N 0.759 120.999 120.200 0.066 0.000 2.371 13 E HA 0.294 4.651 4.350 0.011 0.000 0.257 13 E C 0.470 177.165 176.600 0.158 0.000 1.134 13 E CA 0.161 56.567 56.400 0.010 0.000 0.919 13 E CB 0.980 30.630 29.700 -0.084 0.000 1.025 13 E HN 0.852 nan 8.360 nan 0.000 0.438 14 A N 2.441 125.321 122.820 0.100 0.000 2.076 14 A HA -0.217 4.110 4.320 0.011 0.000 0.220 14 A C 1.571 179.183 177.584 0.047 0.000 1.160 14 A CA 1.794 53.880 52.037 0.081 0.000 0.653 14 A CB -0.642 18.326 19.000 -0.053 0.000 0.801 14 A HN 0.662 nan 8.150 nan 0.000 0.455 15 N N -1.130 117.587 118.700 0.027 0.000 2.461 15 N HA 0.204 4.950 4.740 0.011 0.000 0.188 15 N C 0.995 176.535 175.510 0.051 0.000 1.134 15 N CA 1.189 54.248 53.050 0.016 0.000 0.878 15 N CB -0.379 38.104 38.487 -0.007 0.000 0.972 15 N HN 0.806 nan 8.380 nan 0.000 0.456 16 G N -0.763 108.105 108.800 0.113 0.000 2.157 16 G HA2 -0.236 3.731 3.960 0.011 0.000 0.239 16 G HA3 -0.236 3.731 3.960 0.011 0.000 0.239 16 G C -0.466 174.553 174.900 0.199 0.000 0.982 16 G CA -0.226 44.936 45.100 0.104 0.000 0.650 16 G HN 0.375 nan 8.290 nan 0.000 0.527 17 Q N 0.730 120.646 119.800 0.195 0.000 2.267 17 Q HA 0.360 4.707 4.340 0.011 0.000 0.255 17 Q C 0.413 176.555 176.000 0.237 0.000 0.923 17 Q CA -0.245 55.674 55.803 0.192 0.000 0.925 17 Q CB 1.414 30.216 28.738 0.107 0.000 1.195 17 Q HN 0.685 nan 8.270 nan 0.000 0.417 18 E N 2.128 122.428 120.200 0.167 0.000 2.392 18 E HA 0.104 4.460 4.350 0.011 0.000 0.264 18 E C -1.253 175.333 176.600 -0.024 0.000 1.024 18 E CA -0.128 56.160 56.400 -0.188 0.000 0.903 18 E CB 0.520 30.052 29.700 -0.279 0.000 0.963 18 E HN 0.304 nan 8.360 nan 0.000 0.432 19 F N 5.496 125.287 119.950 -0.265 0.000 2.477 19 F HA 0.425 4.958 4.527 0.010 0.000 0.335 19 F C -1.031 174.675 175.800 -0.156 0.000 1.130 19 F CA -0.887 57.021 58.000 -0.153 0.000 0.948 19 F CB 0.812 39.746 39.000 -0.111 0.000 1.154 19 F HN 0.330 nan 8.300 nan 0.000 0.439 20 I N 7.826 127.986 120.570 -0.683 0.000 2.359 20 I HA 0.302 4.478 4.170 0.011 0.000 0.284 20 I C -0.186 175.430 176.117 -0.834 0.000 1.018 20 I CA -0.538 60.416 61.300 -0.577 0.000 1.173 20 I CB 1.069 38.855 38.000 -0.356 0.000 1.326 20 I HN 0.450 nan 8.210 nan 0.000 0.462 21 I N 6.734 126.887 120.570 -0.694 0.000 2.683 21 I HA 0.040 4.216 4.170 0.011 0.000 0.286 21 I C 0.408 176.250 176.117 -0.458 0.000 1.175 21 I CA 0.423 61.408 61.300 -0.525 0.000 1.429 21 I CB 0.072 37.957 38.000 -0.191 0.000 1.371 21 I HN 0.446 nan 8.210 nan 0.000 0.569 22 R N 5.497 125.764 120.500 -0.387 0.000 2.721 22 R HA 0.481 4.827 4.340 0.011 0.000 0.272 22 R C -0.335 175.846 176.300 -0.198 0.000 1.721 22 R CA -0.418 55.417 56.100 -0.441 0.000 1.325 22 R CB 1.447 31.490 30.300 -0.428 0.000 1.271 22 R HN 0.861 nan 8.270 nan 0.000 0.556 23 G N -0.194 108.544 108.800 -0.105 0.000 2.870 23 G HA2 0.691 4.658 3.960 0.011 0.000 0.299 23 G HA3 0.691 4.658 3.960 0.011 0.000 0.299 23 G C -1.064 173.829 174.900 -0.010 0.000 1.324 23 G CA -0.346 44.739 45.100 -0.024 0.000 0.808 23 G HN 0.206 nan 8.290 nan 0.000 0.535 24 V N -3.077 116.833 119.914 -0.007 0.000 3.114 24 V HA 0.873 5.000 4.120 0.011 0.000 0.308 24 V C -0.246 175.852 176.094 0.007 0.000 1.168 24 V CA -0.842 61.445 62.300 -0.021 0.000 1.015 24 V CB 1.386 33.190 31.823 -0.032 0.000 1.050 24 V HN 0.774 nan 8.190 nan 0.000 0.433 25 S N 1.032 116.728 115.700 -0.008 0.000 2.585 25 S HA 0.650 5.126 4.470 0.011 0.000 0.277 25 S C -0.786 173.748 174.600 -0.110 0.000 1.241 25 S CA -0.146 58.033 58.200 -0.035 0.000 1.041 25 S CB 0.477 63.653 63.200 -0.041 0.000 0.987 25 S HN 1.205 nan 8.310 nan 0.000 0.512 26 H N 2.881 121.840 119.070 -0.185 0.000 2.689 26 H HA 0.420 4.983 4.556 0.011 0.000 0.346 26 H C -2.726 172.551 175.328 -0.085 0.000 1.037 26 H CA -1.968 53.988 56.048 -0.153 0.000 1.234 26 H CB 1.714 31.283 29.762 -0.321 0.000 1.572 26 H HN 0.228 nan 8.280 nan 0.000 0.524 27 P HA 0.046 nan 4.420 nan 0.000 0.218 27 P C 0.303 177.348 177.300 -0.426 0.000 1.793 27 P CA 0.074 62.962 63.100 -0.355 0.000 0.941 27 P CB -0.289 31.537 31.700 0.210 0.000 1.919 28 H N 2.218 120.904 119.070 -0.640 0.000 2.321 28 H HA -0.214 4.348 4.556 0.009 0.000 0.295 28 H C 1.892 177.078 175.328 -0.238 0.000 1.102 28 H CA 2.373 58.242 56.048 -0.299 0.000 1.266 28 H CB -0.293 29.460 29.762 -0.015 0.000 1.363 28 H HN 0.158 nan 8.280 nan 0.000 0.492 29 N N -0.372 118.012 118.700 -0.528 0.000 2.104 29 N HA -0.179 4.567 4.740 0.011 0.000 0.190 29 N C 1.215 176.427 175.510 -0.497 0.000 1.024 29 N CA 1.638 54.327 53.050 -0.602 0.000 0.853 29 N CB -0.197 37.797 38.487 -0.822 0.000 1.008 29 N HN 0.511 nan 8.380 nan 0.000 0.424 30 W N -0.526 120.589 121.300 -0.308 0.000 2.863 30 W HA 0.109 4.775 4.660 0.009 0.000 0.258 30 W C 0.091 176.229 176.519 -0.634 0.000 1.298 30 W CA -0.039 57.032 57.345 -0.457 0.000 1.451 30 W CB -0.509 28.652 29.460 -0.499 0.000 1.107 30 W HN 0.070 nan 8.180 nan 0.000 0.641 31 Y N 1.074 121.339 120.300 -0.059 0.000 2.490 31 Y HA 0.235 4.791 4.550 0.010 0.000 0.346 31 Y C -1.440 174.351 175.900 -0.181 0.000 1.023 31 Y CA -2.086 55.954 58.100 -0.100 0.000 1.142 31 Y CB 0.176 38.579 38.460 -0.095 0.000 1.126 31 Y HN -0.249 nan 8.280 nan 0.000 0.647 32 P HA -0.236 nan 4.420 nan 0.000 0.222 32 P C 1.155 178.426 177.300 -0.048 0.000 1.147 32 P CA 1.407 64.392 63.100 -0.192 0.000 0.790 32 P CB 0.446 32.018 31.700 -0.213 0.000 0.780 33 Q N -0.708 119.012 119.800 -0.133 0.000 2.436 33 Q HA -0.141 4.206 4.340 0.011 0.000 0.209 33 Q C 0.441 176.290 176.000 -0.252 0.000 0.965 33 Q CA 1.239 56.915 55.803 -0.212 0.000 0.910 33 Q CB -0.993 27.540 28.738 -0.341 0.000 0.980 33 Q HN 0.424 nan 8.270 nan 0.000 0.491 34 H N 2.263 121.344 119.070 0.019 0.000 2.540 34 H HA 0.176 4.736 4.556 0.007 0.000 0.264 34 H C 0.752 176.187 175.328 0.179 0.000 1.427 34 H CA 0.635 56.688 56.048 0.010 0.000 1.103 34 H CB 0.126 29.682 29.762 -0.342 0.000 1.572 34 H HN 0.379 nan 8.280 nan 0.000 0.511 35 T N -2.307 112.428 114.554 0.301 0.000 3.113 35 T HA -0.155 4.201 4.350 0.011 0.000 0.263 35 T C 1.830 176.706 174.700 0.293 0.000 1.143 35 T CA 0.233 62.564 62.100 0.386 0.000 1.090 35 T CB 0.252 69.289 68.868 0.282 0.000 0.922 35 T HN 0.369 nan 8.240 nan 0.000 0.521 36 Q N 1.783 121.698 119.800 0.193 0.000 2.291 36 Q HA 0.068 4.415 4.340 0.011 0.000 0.205 36 Q C 2.203 178.229 176.000 0.044 0.000 0.970 36 Q CA 1.498 57.379 55.803 0.129 0.000 0.876 36 Q CB -0.792 28.028 28.738 0.136 0.000 0.935 36 Q HN 0.587 nan 8.270 nan 0.000 0.455 37 A N 0.902 123.690 122.820 -0.054 0.000 1.948 37 A HA -0.161 4.166 4.320 0.011 0.000 0.220 37 A C 1.817 178.996 177.584 -0.675 0.000 1.177 37 A CA 1.468 53.236 52.037 -0.450 0.000 0.636 37 A CB -1.016 17.473 19.000 -0.852 0.000 0.815 37 A HN 0.376 nan 8.150 nan 0.000 0.449 38 F N 0.141 119.840 119.950 -0.417 0.000 2.095 38 F HA -0.188 4.343 4.527 0.008 0.000 0.298 38 F C 2.816 178.445 175.800 -0.285 0.000 1.104 38 F CA 1.395 59.193 58.000 -0.337 0.000 1.232 38 F CB -0.619 38.251 39.000 -0.217 0.000 0.987 38 F HN 0.264 nan 8.300 nan 0.000 0.475 39 A N -0.282 122.523 122.820 -0.025 0.000 1.930 39 A HA -0.147 4.180 4.320 0.011 0.000 0.217 39 A C 1.895 179.388 177.584 -0.151 0.000 1.175 39 A CA 1.794 53.783 52.037 -0.080 0.000 0.627 39 A CB -0.724 18.249 19.000 -0.044 0.000 0.815 39 A HN 0.277 nan 8.150 nan 0.000 0.443 40 D N 0.206 120.496 120.400 -0.182 0.000 2.117 40 D HA -0.120 4.527 4.640 0.011 0.000 0.197 40 D C 1.810 177.905 176.300 -0.342 0.000 0.987 40 D CA 1.120 55.016 54.000 -0.173 0.000 0.829 40 D CB -0.338 40.481 40.800 0.032 0.000 0.961 40 D HN 0.518 nan 8.370 nan 0.000 0.460 41 I N 0.505 120.689 120.570 -0.644 0.000 2.226 41 I HA -0.262 3.915 4.170 0.011 0.000 0.245 41 I C 2.281 178.249 176.117 -0.249 0.000 1.100 41 I CA 0.929 61.863 61.300 -0.611 0.000 1.374 41 I CB -0.065 37.509 38.000 -0.711 0.000 1.057 41 I HN -0.087 nan 8.210 nan 0.000 0.413 42 K N 1.400 121.676 120.400 -0.207 0.000 2.097 42 K HA -0.181 4.145 4.320 0.011 0.000 0.206 42 K C 2.200 178.721 176.600 -0.132 0.000 1.049 42 K CA 2.016 58.227 56.287 -0.125 0.000 0.933 42 K CB -0.427 32.001 32.500 -0.121 0.000 0.717 42 K HN 0.372 nan 8.250 nan 0.000 0.442 43 S N -0.526 115.053 115.700 -0.202 0.000 2.419 43 S HA -0.154 4.322 4.470 0.011 0.000 0.233 43 S C 1.446 175.853 174.600 -0.321 0.000 1.016 43 S CA 0.915 58.960 58.200 -0.258 0.000 0.974 43 S CB -0.579 62.433 63.200 -0.314 0.000 0.786 43 S HN 0.417 nan 8.310 nan 0.000 0.492 44 H N 0.751 119.700 119.070 -0.201 0.000 2.526 44 H HA 0.321 4.884 4.556 0.011 0.000 0.274 44 H C 1.764 177.023 175.328 -0.116 0.000 0.999 44 H CA 0.494 56.369 56.048 -0.288 0.000 1.157 44 H CB 0.246 29.419 29.762 -0.982 0.000 1.407 44 H HN 0.655 nan 8.280 nan 0.000 0.568 45 G N 0.386 109.217 108.800 0.051 0.000 2.179 45 G HA2 -0.236 3.730 3.960 0.011 0.000 0.220 45 G HA3 -0.236 3.730 3.960 0.011 0.000 0.220 45 G C 0.645 175.605 174.900 0.100 0.000 0.990 45 G CA 0.049 45.197 45.100 0.080 0.000 0.646 45 G HN 0.650 nan 8.290 nan 0.000 0.517 46 A N 0.534 123.447 122.820 0.156 0.000 2.466 46 A HA 0.521 4.848 4.320 0.011 0.000 0.238 46 A C 1.231 178.851 177.584 0.061 0.000 1.074 46 A CA 1.184 53.282 52.037 0.102 0.000 0.774 46 A CB 0.181 19.252 19.000 0.118 0.000 1.015 46 A HN 1.190 nan 8.150 nan 0.000 0.498 47 N N -0.658 118.083 118.700 0.068 0.000 2.197 47 N HA 0.133 4.879 4.740 0.011 0.000 0.201 47 N C -0.289 175.374 175.510 0.255 0.000 1.148 47 N CA 0.534 53.686 53.050 0.170 0.000 0.883 47 N CB 0.526 39.149 38.487 0.227 0.000 1.012 47 N HN 0.372 nan 8.380 nan 0.000 0.507 48 T N -0.109 114.542 114.554 0.161 0.000 2.916 48 T HA 0.528 4.884 4.350 0.011 0.000 0.305 48 T C -1.541 173.221 174.700 0.104 0.000 1.119 48 T CA -0.706 61.505 62.100 0.185 0.000 1.008 48 T CB 2.627 71.615 68.868 0.200 0.000 1.129 48 T HN -0.076 nan 8.240 nan 0.000 0.480 49 V N 2.383 122.368 119.914 0.118 0.000 2.638 49 V HA 0.698 4.824 4.120 0.011 0.000 0.306 49 V C -0.710 175.460 176.094 0.127 0.000 1.052 49 V CA -1.059 61.282 62.300 0.069 0.000 0.885 49 V CB 1.740 33.562 31.823 -0.000 0.000 0.999 49 V HN 0.829 nan 8.190 nan 0.000 0.424 50 R N 5.149 125.721 120.500 0.120 0.000 2.202 50 R HA 0.654 5.001 4.340 0.011 0.000 0.334 50 R C -1.431 174.965 176.300 0.160 0.000 1.036 50 R CA -0.352 55.850 56.100 0.171 0.000 0.878 50 R CB 1.274 31.697 30.300 0.206 0.000 1.067 50 R HN 0.643 nan 8.270 nan 0.000 0.457 51 V N 5.723 125.750 119.914 0.189 0.000 2.394 51 V HA 0.207 4.333 4.120 0.011 0.000 0.282 51 V C 0.063 176.240 176.094 0.137 0.000 1.031 51 V CA -0.868 61.532 62.300 0.167 0.000 0.881 51 V CB 1.626 33.582 31.823 0.222 0.000 0.982 51 V HN 0.510 nan 8.190 nan 0.000 0.451 52 V N 7.265 127.181 119.914 0.004 0.000 2.439 52 V HA 0.283 4.409 4.120 0.011 0.000 0.271 52 V C 0.167 176.167 176.094 -0.157 0.000 1.040 52 V CA 0.205 62.424 62.300 -0.135 0.000 1.002 52 V CB 0.432 31.916 31.823 -0.566 0.000 1.000 52 V HN 0.594 nan 8.190 nan 0.000 0.477 53 L N 3.813 125.017 121.223 -0.031 0.000 2.303 53 L HA 0.718 5.064 4.340 0.011 0.000 0.266 53 L C 0.060 176.877 176.870 -0.088 0.000 1.011 53 L CA -0.411 54.417 54.840 -0.020 0.000 0.818 53 L CB 2.232 44.354 42.059 0.106 0.000 1.326 53 L HN 0.602 nan 8.230 nan 0.000 0.435 54 S N -0.212 115.408 115.700 -0.133 0.000 2.526 54 S HA 0.319 4.795 4.470 0.011 0.000 0.293 54 S C 0.042 174.330 174.600 -0.521 0.000 1.092 54 S CA -0.776 57.356 58.200 -0.114 0.000 0.980 54 S CB 1.196 64.471 63.200 0.124 0.000 1.048 54 S HN 0.726 nan 8.310 nan 0.000 0.483 55 N N 2.518 120.857 118.700 -0.603 0.000 2.322 55 N HA 0.207 4.953 4.740 0.011 0.000 0.194 55 N C 1.102 176.382 175.510 -0.383 0.000 1.126 55 N CA 0.642 53.110 53.050 -0.970 0.000 0.845 55 N CB 0.032 38.051 38.487 -0.779 0.000 0.976 55 N HN 1.131 nan 8.380 nan 0.000 0.475 56 G N -0.727 107.962 108.800 -0.186 0.000 2.175 56 G HA2 -0.297 3.670 3.960 0.011 0.000 0.244 56 G HA3 -0.297 3.670 3.960 0.011 0.000 0.244 56 G C 0.647 175.507 174.900 -0.067 0.000 0.982 56 G CA 0.316 45.372 45.100 -0.073 0.000 0.641 56 G HN 0.239 nan 8.290 nan 0.000 0.527 57 V N -0.107 119.753 119.914 -0.091 0.000 2.346 57 V HA 0.104 4.230 4.120 0.011 0.000 0.244 57 V C 2.591 178.595 176.094 -0.150 0.000 1.037 57 V CA 2.570 64.810 62.300 -0.099 0.000 1.029 57 V CB -0.132 31.633 31.823 -0.096 0.000 0.663 57 V HN 0.423 nan 8.190 nan 0.000 0.454 58 R N -2.503 117.862 120.500 -0.223 0.000 2.191 58 R HA 0.106 4.452 4.340 0.011 0.000 0.196 58 R C 0.751 176.698 176.300 -0.588 0.000 0.991 58 R CA 0.185 55.970 56.100 -0.525 0.000 1.075 58 R CB 0.439 30.199 30.300 -0.900 0.000 1.040 58 R HN 0.398 nan 8.270 nan 0.000 0.526 59 W N -0.070 121.280 121.300 0.083 0.000 3.399 59 W HA 0.406 5.073 4.660 0.012 0.000 0.413 59 W C -0.172 176.368 176.519 0.035 0.000 1.376 59 W CA -0.628 56.783 57.345 0.110 0.000 1.076 59 W CB -0.069 29.545 29.460 0.256 0.000 2.141 59 W HN -0.217 nan 8.180 nan 0.000 0.660 60 S N 0.928 116.796 115.700 0.280 0.000 2.513 60 S HA 0.200 4.677 4.470 0.011 0.000 0.276 60 S C -0.179 174.465 174.600 0.073 0.000 1.254 60 S CA -0.662 57.612 58.200 0.124 0.000 1.053 60 S CB 1.520 64.775 63.200 0.092 0.000 0.958 60 S HN 0.247 nan 8.310 nan 0.000 0.491 61 K N 2.122 122.538 120.400 0.027 0.000 2.489 61 K HA -0.007 4.320 4.320 0.011 0.000 0.278 61 K C -0.698 175.927 176.600 0.042 0.000 1.000 61 K CA 0.145 56.424 56.287 -0.013 0.000 1.012 61 K CB 0.080 32.587 32.500 0.012 0.000 0.903 61 K HN 0.547 nan 8.250 nan 0.000 0.485 62 N N 2.070 120.809 118.700 0.066 0.000 2.420 62 N HA 0.195 4.941 4.740 0.011 0.000 0.249 62 N C -0.203 175.442 175.510 0.226 0.000 1.033 62 N CA -0.300 52.839 53.050 0.149 0.000 0.944 62 N CB 1.701 40.300 38.487 0.187 0.000 1.113 62 N HN 0.673 nan 8.380 nan 0.000 0.502 63 G N 2.222 111.110 108.800 0.147 0.000 2.651 63 G HA2 0.106 4.073 3.960 0.011 0.000 0.260 63 G HA3 0.106 4.073 3.960 0.011 0.000 0.260 63 G C -1.331 173.618 174.900 0.082 0.000 1.216 63 G CA -1.024 44.146 45.100 0.117 0.000 0.913 63 G HN 0.315 nan 8.290 nan 0.000 0.535 64 P HA -0.120 nan 4.420 nan 0.000 0.215 64 P C 2.239 179.556 177.300 0.028 0.000 1.157 64 P CA 1.689 64.801 63.100 0.019 0.000 0.874 64 P CB 0.164 31.869 31.700 0.008 0.000 0.790 65 S N -1.039 114.679 115.700 0.030 0.000 2.382 65 S HA -0.174 4.302 4.470 0.011 0.000 0.228 65 S C 1.765 176.386 174.600 0.034 0.000 1.027 65 S CA 1.482 59.697 58.200 0.024 0.000 0.991 65 S CB -1.060 62.153 63.200 0.022 0.000 0.823 65 S HN 0.253 nan 8.310 nan 0.000 0.469 66 D N 1.187 121.623 120.400 0.061 0.000 2.097 66 D HA -0.065 4.582 4.640 0.011 0.000 0.197 66 D C 1.879 178.226 176.300 0.077 0.000 0.984 66 D CA 0.950 55.008 54.000 0.095 0.000 0.826 66 D CB -0.350 40.532 40.800 0.137 0.000 0.973 66 D HN 0.203 nan 8.370 nan 0.000 0.460 67 V N 1.142 121.103 119.914 0.077 0.000 2.407 67 V HA -0.186 3.941 4.120 0.011 0.000 0.248 67 V C 2.706 178.810 176.094 0.017 0.000 1.055 67 V CA 1.702 64.038 62.300 0.061 0.000 1.049 67 V CB -0.949 30.924 31.823 0.083 0.000 0.662 67 V HN 0.316 nan 8.190 nan 0.000 0.455 68 A N 0.097 122.923 122.820 0.010 0.000 1.940 68 A HA -0.294 4.033 4.320 0.011 0.000 0.219 68 A C 2.217 179.770 177.584 -0.052 0.000 1.176 68 A CA 2.167 54.196 52.037 -0.013 0.000 0.631 68 A CB -0.814 18.180 19.000 -0.009 0.000 0.814 68 A HN 0.637 nan 8.150 nan 0.000 0.446 69 N N 0.017 118.685 118.700 -0.053 0.000 2.142 69 N HA -0.124 4.622 4.740 0.011 0.000 0.186 69 N C 1.698 177.089 175.510 -0.198 0.000 1.023 69 N CA 1.612 54.605 53.050 -0.096 0.000 0.852 69 N CB -0.068 38.390 38.487 -0.049 0.000 0.998 69 N HN 0.242 nan 8.380 nan 0.000 0.424 70 V N 1.778 121.561 119.914 -0.217 0.000 2.343 70 V HA -0.215 3.912 4.120 0.011 0.000 0.247 70 V C 2.360 178.271 176.094 -0.304 0.000 1.051 70 V CA 1.323 63.399 62.300 -0.375 0.000 1.036 70 V CB -0.369 31.297 31.823 -0.262 0.000 0.654 70 V HN 0.292 nan 8.190 nan 0.000 0.451 71 I N 0.937 121.421 120.570 -0.143 0.000 2.286 71 I HA -0.237 3.939 4.170 0.011 0.000 0.248 71 I C 2.600 178.625 176.117 -0.153 0.000 1.115 71 I CA 1.819 63.063 61.300 -0.092 0.000 1.392 71 I CB -0.443 37.544 38.000 -0.021 0.000 1.065 71 I HN 0.454 nan 8.210 nan 0.000 0.418 72 S N 0.997 116.593 115.700 -0.175 0.000 2.402 72 S HA -0.087 4.390 4.470 0.011 0.000 0.229 72 S C 1.970 176.430 174.600 -0.232 0.000 1.021 72 S CA 0.781 58.873 58.200 -0.180 0.000 0.974 72 S CB -0.788 62.326 63.200 -0.142 0.000 0.800 72 S HN 0.391 nan 8.310 nan 0.000 0.484 73 L N 0.678 121.687 121.223 -0.356 0.000 2.083 73 L HA -0.111 4.236 4.340 0.011 0.000 0.209 73 L C 2.861 179.497 176.870 -0.390 0.000 1.083 73 L CA 0.973 55.521 54.840 -0.488 0.000 0.752 73 L CB -0.874 40.587 42.059 -0.996 0.000 0.899 73 L HN 0.441 nan 8.230 nan 0.000 0.433 74 c N 0.152 118.555 118.600 -0.328 0.000 2.436 74 c HA -0.163 4.413 4.570 0.011 0.000 0.277 74 c C 2.841 176.869 174.090 -0.103 0.000 1.241 74 c CA 0.871 57.147 56.329 -0.088 0.000 1.721 74 c CB -0.581 41.948 42.510 0.033 0.000 2.043 74 c HN 0.433 nan 8.230 nan 0.000 0.472 75 K N 0.390 120.728 120.400 -0.102 0.000 2.057 75 K HA -0.236 4.090 4.320 0.011 0.000 0.207 75 K C 2.174 178.679 176.600 -0.159 0.000 1.049 75 K CA 1.613 57.854 56.287 -0.077 0.000 0.931 75 K CB -0.340 32.039 32.500 -0.202 0.000 0.714 75 K HN 0.605 nan 8.250 nan 0.000 0.440 76 Q N 0.994 120.696 119.800 -0.165 0.000 2.124 76 Q HA -0.142 4.205 4.340 0.011 0.000 0.202 76 Q C 1.053 176.945 176.000 -0.180 0.000 0.977 76 Q CA 1.421 57.135 55.803 -0.149 0.000 0.850 76 Q CB 0.116 28.773 28.738 -0.135 0.000 0.901 76 Q HN 0.233 nan 8.270 nan 0.000 0.429 77 N N 0.282 118.861 118.700 -0.203 0.000 2.268 77 N HA 0.085 4.831 4.740 0.011 0.000 0.204 77 N C -0.623 174.687 175.510 -0.334 0.000 1.124 77 N CA 0.140 53.070 53.050 -0.200 0.000 0.838 77 N CB 0.390 38.812 38.487 -0.108 0.000 0.994 77 N HN 0.208 nan 8.380 nan 0.000 0.489 78 R N 0.249 120.372 120.500 -0.629 0.000 3.336 78 R HA -0.141 4.206 4.340 0.011 0.000 0.260 78 R C -0.988 174.811 176.300 -0.835 0.000 1.032 78 R CA 0.470 55.752 56.100 -1.363 0.000 0.693 78 R CB -1.901 27.910 30.300 -0.815 0.000 1.134 78 R HN 0.225 nan 8.270 nan 0.000 0.433 79 L N 0.621 121.593 121.223 -0.419 0.000 2.362 79 L HA 0.539 4.886 4.340 0.011 0.000 0.271 79 L C 0.510 177.538 176.870 0.263 0.000 1.002 79 L CA -1.276 53.571 54.840 0.010 0.000 0.818 79 L CB 1.573 43.660 42.059 0.047 0.000 1.298 79 L HN -0.040 nan 8.230 nan 0.000 0.420 80 I N 1.249 122.020 120.570 0.334 0.000 2.575 80 I HA 0.022 4.198 4.170 0.011 0.000 0.285 80 I C 0.092 176.358 176.117 0.249 0.000 1.085 80 I CA -0.009 61.469 61.300 0.296 0.000 1.403 80 I CB 1.216 39.322 38.000 0.176 0.000 1.409 80 I HN 0.602 nan 8.210 nan 0.000 0.557 81 c N 8.003 126.742 118.600 0.232 0.000 2.239 81 c HA 0.396 4.972 4.570 0.011 0.000 0.325 81 c C 0.514 174.717 174.090 0.188 0.000 1.231 81 c CA -0.708 55.746 56.329 0.207 0.000 1.652 81 c CB -0.099 42.523 42.510 0.187 0.000 2.284 81 c HN 0.746 nan 8.230 nan 0.000 0.499 82 M N 7.356 127.069 119.600 0.188 0.000 2.069 82 M HA 0.439 4.926 4.480 0.011 0.000 0.349 82 M C -1.128 175.293 176.300 0.203 0.000 1.194 82 M CA -0.226 55.178 55.300 0.173 0.000 1.081 82 M CB 0.218 32.923 32.600 0.175 0.000 1.500 82 M HN 0.576 nan 8.290 nan 0.000 0.438 83 L N 4.808 126.155 121.223 0.205 0.000 2.350 83 L HA 0.436 4.782 4.340 0.011 0.000 0.275 83 L C -0.241 176.886 176.870 0.429 0.000 1.099 83 L CA -0.438 54.600 54.840 0.329 0.000 0.808 83 L CB 1.074 43.382 42.059 0.415 0.000 1.149 83 L HN 0.672 nan 8.230 nan 0.000 0.442 84 E N 1.629 122.102 120.200 0.454 0.000 2.314 84 E HA 0.477 4.833 4.350 0.011 0.000 0.272 84 E C -1.463 175.383 176.600 0.410 0.000 0.884 84 E CA -0.844 55.846 56.400 0.483 0.000 0.753 84 E CB 1.969 31.897 29.700 0.380 0.000 1.213 84 E HN 0.137 nan 8.360 nan 0.000 0.432 85 V N 3.467 123.622 119.914 0.402 0.000 2.368 85 V HA 0.092 4.219 4.120 0.011 0.000 0.266 85 V C 0.323 176.547 176.094 0.217 0.000 1.045 85 V CA -0.241 62.154 62.300 0.157 0.000 0.899 85 V CB 0.457 32.279 31.823 -0.001 0.000 1.006 85 V HN 0.844 nan 8.190 nan 0.000 0.470 86 H N 2.302 121.473 119.070 0.169 0.000 2.535 86 H HA -0.003 4.560 4.556 0.012 0.000 0.273 86 H C 1.527 177.140 175.328 0.474 0.000 0.983 86 H CA 1.196 57.426 56.048 0.303 0.000 1.238 86 H CB 0.267 30.169 29.762 0.234 0.000 1.412 86 H HN 0.778 nan 8.280 nan 0.000 0.562 87 D N -1.202 119.481 120.400 0.471 0.000 2.263 87 D HA -0.147 4.500 4.640 0.011 0.000 0.208 87 D C 1.893 178.258 176.300 0.108 0.000 0.971 87 D CA 1.593 55.776 54.000 0.305 0.000 0.867 87 D CB -0.139 40.722 40.800 0.102 0.000 0.929 87 D HN 0.520 nan 8.370 nan 0.000 0.492 88 T N -2.409 112.173 114.554 0.045 0.000 3.072 88 T HA -0.057 4.300 4.350 0.011 0.000 0.266 88 T C 0.995 175.654 174.700 -0.069 0.000 1.127 88 T CA 0.098 62.165 62.100 -0.055 0.000 1.107 88 T CB -0.631 68.179 68.868 -0.096 0.000 0.910 88 T HN -0.089 nan 8.240 nan 0.000 0.513 89 T N 2.688 117.236 114.554 -0.010 0.000 2.800 89 T HA 0.346 4.702 4.350 0.011 0.000 0.283 89 T C 1.465 176.068 174.700 -0.161 0.000 0.999 89 T CA 0.896 62.980 62.100 -0.027 0.000 1.176 89 T CB -0.357 68.591 68.868 0.132 0.000 0.973 89 T HN 0.788 nan 8.240 nan 0.000 0.519 90 G N 2.786 111.269 108.800 -0.527 0.000 2.179 90 G HA2 -0.313 3.653 3.960 0.011 0.000 0.257 90 G HA3 -0.313 3.653 3.960 0.011 0.000 0.257 90 G C 0.022 174.580 174.900 -0.571 0.000 1.010 90 G CA 0.233 44.619 45.100 -1.191 0.000 0.736 90 G HN 0.952 nan 8.290 nan 0.000 0.513 91 Y N 0.395 120.436 120.300 -0.431 0.000 2.717 91 Y HA 0.309 4.865 4.550 0.011 0.000 0.330 91 Y C 1.575 177.372 175.900 -0.171 0.000 1.217 91 Y CA 1.535 59.468 58.100 -0.278 0.000 1.506 91 Y CB 0.534 38.797 38.460 -0.329 0.000 1.268 91 Y HN 1.285 nan 8.280 nan 0.000 0.561 92 G N 3.801 112.085 108.800 -0.861 0.000 2.232 92 G HA2 -0.279 3.687 3.960 0.011 0.000 0.226 92 G HA3 -0.279 3.687 3.960 0.011 0.000 0.226 92 G C 0.737 175.472 174.900 -0.274 0.000 0.996 92 G CA 0.482 45.227 45.100 -0.590 0.000 0.626 92 G HN 0.650 nan 8.290 nan 0.000 0.509 93 E N -0.707 119.363 120.200 -0.216 0.000 2.905 93 E HA 0.181 4.538 4.350 0.011 0.000 0.197 93 E C 0.876 177.482 176.600 0.010 0.000 1.016 93 E CA 0.096 56.470 56.400 -0.044 0.000 1.307 93 E CB 0.239 29.980 29.700 0.069 0.000 1.255 93 E HN 0.228 nan 8.360 nan 0.000 0.527 94 Q N 1.855 121.648 119.800 -0.011 0.000 2.271 94 Q HA 0.091 4.437 4.340 0.011 0.000 0.273 94 Q C -0.699 175.302 176.000 0.001 0.000 1.051 94 Q CA 0.108 55.959 55.803 0.081 0.000 0.901 94 Q CB 1.079 29.884 28.738 0.111 0.000 1.174 94 Q HN 0.040 nan 8.270 nan 0.000 0.385 95 S N 3.597 119.305 115.700 0.015 0.000 2.549 95 S HA 0.412 4.889 4.470 0.011 0.000 0.286 95 S C 0.884 175.468 174.600 -0.028 0.000 1.314 95 S CA 0.737 58.928 58.200 -0.015 0.000 1.062 95 S CB -0.183 63.012 63.200 -0.009 0.000 0.865 95 S HN 1.353 nan 8.310 nan 0.000 0.498 96 G N 2.638 111.420 108.800 -0.030 0.000 2.143 96 G HA2 -0.129 3.837 3.960 0.011 0.000 0.248 96 G HA3 -0.129 3.837 3.960 0.011 0.000 0.248 96 G C 0.291 175.165 174.900 -0.043 0.000 0.991 96 G CA 0.175 45.248 45.100 -0.044 0.000 0.689 96 G HN 1.370 nan 8.290 nan 0.000 0.522 97 A N -0.225 122.604 122.820 0.015 0.000 2.366 97 A HA 0.757 5.084 4.320 0.011 0.000 0.249 97 A C 0.973 178.601 177.584 0.073 0.000 1.084 97 A CA 1.031 53.094 52.037 0.044 0.000 0.794 97 A CB 0.717 19.782 19.000 0.109 0.000 1.034 97 A HN 1.668 nan 8.150 nan 0.000 0.491 98 S N -0.328 115.359 115.700 -0.020 0.000 2.617 98 S HA 0.519 4.996 4.470 0.011 0.000 0.269 98 S C 0.620 175.052 174.600 -0.281 0.000 1.292 98 S CA 0.073 58.212 58.200 -0.101 0.000 1.010 98 S CB 0.230 63.372 63.200 -0.097 0.000 0.944 98 S HN 1.253 nan 8.310 nan 0.000 0.536 99 T N 2.179 116.507 114.554 -0.376 0.000 2.881 99 T HA 0.396 4.752 4.350 0.011 0.000 0.278 99 T C 1.554 176.063 174.700 -0.317 0.000 0.982 99 T CA -0.792 60.950 62.100 -0.597 0.000 0.989 99 T CB 0.456 69.025 68.868 -0.498 0.000 1.058 99 T HN 0.552 nan 8.240 nan 0.000 0.529 100 L N 0.039 121.096 121.223 -0.275 0.000 2.141 100 L HA -0.016 4.330 4.340 0.011 0.000 0.209 100 L C 2.528 179.363 176.870 -0.060 0.000 1.094 100 L CA 1.448 56.217 54.840 -0.119 0.000 0.763 100 L CB -0.542 41.468 42.059 -0.081 0.000 0.908 100 L HN 0.810 nan 8.230 nan 0.000 0.437 101 D N -0.397 119.954 120.400 -0.083 0.000 2.144 101 D HA -0.212 4.434 4.640 0.011 0.000 0.199 101 D C 2.251 178.536 176.300 -0.025 0.000 0.984 101 D CA 1.194 55.171 54.000 -0.038 0.000 0.834 101 D CB 0.164 40.940 40.800 -0.041 0.000 0.955 101 D HN 0.287 nan 8.370 nan 0.000 0.465 102 Q N -0.412 119.353 119.800 -0.059 0.000 2.119 102 Q HA -0.055 4.291 4.340 0.011 0.000 0.201 102 Q C 2.213 178.195 176.000 -0.031 0.000 0.972 102 Q CA 1.217 56.993 55.803 -0.045 0.000 0.847 102 Q CB -0.107 28.586 28.738 -0.074 0.000 0.903 102 Q HN 0.320 nan 8.270 nan 0.000 0.433 103 A N 0.347 123.146 122.820 -0.034 0.000 1.877 103 A HA -0.153 4.174 4.320 0.011 0.000 0.216 103 A C 2.318 179.940 177.584 0.064 0.000 1.186 103 A CA 1.367 53.391 52.037 -0.021 0.000 0.620 103 A CB -0.762 18.282 19.000 0.074 0.000 0.822 103 A HN 0.217 nan 8.150 nan 0.000 0.443 104 V N 0.688 120.691 119.914 0.148 0.000 2.343 104 V HA -0.255 3.871 4.120 0.011 0.000 0.247 104 V C 2.172 178.344 176.094 0.130 0.000 1.051 104 V CA 2.313 64.732 62.300 0.198 0.000 1.036 104 V CB -0.864 31.016 31.823 0.095 0.000 0.654 104 V HN 0.507 nan 8.190 nan 0.000 0.451 105 D N -0.941 119.506 120.400 0.079 0.000 2.133 105 D HA -0.240 4.407 4.640 0.011 0.000 0.195 105 D C 1.901 178.254 176.300 0.089 0.000 0.997 105 D CA 1.788 55.833 54.000 0.074 0.000 0.840 105 D CB -0.321 40.509 40.800 0.050 0.000 0.947 105 D HN 0.608 nan 8.370 nan 0.000 0.452 106 Y N -0.256 119.983 120.300 -0.103 0.000 2.163 106 Y HA -0.182 4.374 4.550 0.010 0.000 0.288 106 Y C 2.103 177.917 175.900 -0.143 0.000 1.136 106 Y CA 1.458 59.446 58.100 -0.187 0.000 1.147 106 Y CB -0.714 37.526 38.460 -0.367 0.000 0.987 106 Y HN 0.013 nan 8.280 nan 0.000 0.509 107 W N 0.372 121.618 121.300 -0.089 0.000 2.338 107 W HA -0.221 4.445 4.660 0.010 0.000 0.304 107 W C 2.368 178.893 176.519 0.010 0.000 1.212 107 W CA 1.299 58.529 57.345 -0.191 0.000 1.264 107 W CB -0.443 28.826 29.460 -0.318 0.000 1.142 107 W HN 0.029 nan 8.180 nan 0.000 0.512 108 I N 0.116 120.852 120.570 0.277 0.000 2.286 108 I HA -0.294 3.882 4.170 0.011 0.000 0.248 108 I C 2.415 178.645 176.117 0.188 0.000 1.115 108 I CA 1.462 62.963 61.300 0.335 0.000 1.392 108 I CB -0.592 37.546 38.000 0.230 0.000 1.065 108 I HN 0.089 nan 8.210 nan 0.000 0.418 109 E N 1.008 121.248 120.200 0.067 0.000 2.153 109 E HA -0.181 4.175 4.350 0.011 0.000 0.194 109 E C 1.998 178.579 176.600 -0.031 0.000 0.988 109 E CA 0.913 57.313 56.400 0.001 0.000 0.811 109 E CB 0.069 29.747 29.700 -0.036 0.000 0.746 109 E HN 0.506 nan 8.360 nan 0.000 0.466 110 L N 0.554 121.741 121.223 -0.061 0.000 2.591 110 L HA 0.047 4.393 4.340 0.011 0.000 0.228 110 L C 2.236 179.158 176.870 0.087 0.000 1.133 110 L CA -0.008 54.817 54.840 -0.025 0.000 0.880 110 L CB -0.178 41.833 42.059 -0.081 0.000 1.033 110 L HN 0.029 nan 8.230 nan 0.000 0.450 111 K N 1.252 121.726 120.400 0.123 0.000 2.077 111 K HA -0.285 4.041 4.320 0.011 0.000 0.213 111 K C 2.255 178.822 176.600 -0.054 0.000 1.051 111 K CA 2.273 58.557 56.287 -0.005 0.000 0.929 111 K CB -0.061 32.398 32.500 -0.068 0.000 0.715 111 K HN 0.438 nan 8.250 nan 0.000 0.451 112 S N 0.021 115.708 115.700 -0.023 0.000 2.447 112 S HA -0.088 4.388 4.470 0.011 0.000 0.233 112 S C 1.934 176.533 174.600 -0.002 0.000 1.006 112 S CA 1.119 59.305 58.200 -0.023 0.000 0.957 112 S CB -0.334 62.856 63.200 -0.017 0.000 0.773 112 S HN 0.302 nan 8.310 nan 0.000 0.507 113 V N -1.628 118.298 119.914 0.019 0.000 3.590 113 V HA 0.374 4.500 4.120 0.011 0.000 0.265 113 V C 1.829 177.965 176.094 0.070 0.000 1.239 113 V CA 0.343 62.663 62.300 0.034 0.000 1.117 113 V CB -0.772 31.070 31.823 0.030 0.000 0.818 113 V HN 0.445 nan 8.190 nan 0.000 0.451 114 L N 0.348 121.629 121.223 0.097 0.000 2.357 114 L HA 0.309 4.655 4.340 0.011 0.000 0.211 114 L C 1.960 178.984 176.870 0.255 0.000 1.075 114 L CA 0.775 55.724 54.840 0.180 0.000 0.830 114 L CB -0.639 41.522 42.059 0.169 0.000 0.996 114 L HN 0.464 nan 8.230 nan 0.000 0.467 115 Q N 0.902 120.753 119.800 0.085 0.000 2.300 115 Q HA 0.378 4.724 4.340 0.011 0.000 0.280 115 Q C 1.176 177.177 176.000 0.001 0.000 1.033 115 Q CA 0.574 56.376 55.803 -0.003 0.000 0.903 115 Q CB -0.222 28.447 28.738 -0.116 0.000 1.195 115 Q HN 0.552 nan 8.270 nan 0.000 0.386 116 G N 0.755 109.528 108.800 -0.044 0.000 2.175 116 G HA2 -0.162 3.804 3.960 0.011 0.000 0.244 116 G HA3 -0.162 3.804 3.960 0.011 0.000 0.244 116 G C 0.375 175.302 174.900 0.045 0.000 0.982 116 G CA 0.354 45.442 45.100 -0.021 0.000 0.641 116 G HN 0.697 nan 8.290 nan 0.000 0.527 117 E N 0.140 120.401 120.200 0.102 0.000 2.569 117 E HA 0.257 4.614 4.350 0.011 0.000 0.205 117 E C 1.394 178.098 176.600 0.174 0.000 1.006 117 E CA 0.049 56.589 56.400 0.234 0.000 0.985 117 E CB 0.363 30.223 29.700 0.265 0.000 1.060 117 E HN 0.563 nan 8.360 nan 0.000 0.460 118 E N 0.790 120.939 120.200 -0.084 0.000 2.267 118 E HA -0.147 4.210 4.350 0.011 0.000 0.197 118 E C 1.081 177.597 176.600 -0.139 0.000 0.998 118 E CA 0.905 57.185 56.400 -0.198 0.000 0.830 118 E CB 0.106 29.604 29.700 -0.336 0.000 0.751 118 E HN 0.194 nan 8.360 nan 0.000 0.491 119 D N -1.122 119.119 120.400 -0.264 0.000 2.323 119 D HA -0.056 4.591 4.640 0.011 0.000 0.209 119 D C 0.792 176.700 176.300 -0.653 0.000 0.973 119 D CA 0.818 54.496 54.000 -0.537 0.000 0.874 119 D CB 0.201 40.467 40.800 -0.889 0.000 0.930 119 D HN 0.353 nan 8.370 nan 0.000 0.521 120 Y N -0.277 119.983 120.300 -0.067 0.000 2.483 120 Y HA 0.198 4.755 4.550 0.012 0.000 0.258 120 Y C 0.732 176.664 175.900 0.053 0.000 1.083 120 Y CA -0.109 57.975 58.100 -0.028 0.000 1.283 120 Y CB 0.956 39.432 38.460 0.027 0.000 1.178 120 Y HN -0.313 nan 8.280 nan 0.000 0.515 121 V N 2.011 122.063 119.914 0.230 0.000 2.604 121 V HA 0.414 4.540 4.120 0.011 0.000 0.305 121 V C -0.559 175.635 176.094 0.167 0.000 1.043 121 V CA -1.112 61.311 62.300 0.205 0.000 0.888 121 V CB 2.357 34.311 31.823 0.219 0.000 0.995 121 V HN -0.011 nan 8.190 nan 0.000 0.429 122 L N 4.887 126.173 121.223 0.105 0.000 2.334 122 L HA 0.626 4.973 4.340 0.011 0.000 0.276 122 L C -0.693 176.142 176.870 -0.057 0.000 1.014 122 L CA -0.502 54.369 54.840 0.052 0.000 0.815 122 L CB 2.092 44.200 42.059 0.080 0.000 1.268 122 L HN 0.455 nan 8.230 nan 0.000 0.428 123 I N 2.447 122.898 120.570 -0.197 0.000 2.330 123 I HA 0.197 4.373 4.170 0.011 0.000 0.286 123 I C -0.096 175.826 176.117 -0.325 0.000 1.025 123 I CA -0.146 60.869 61.300 -0.476 0.000 1.197 123 I CB 1.117 38.592 38.000 -0.875 0.000 1.358 123 I HN 0.631 nan 8.210 nan 0.000 0.467 124 N N 6.760 125.388 118.700 -0.120 0.000 2.469 124 N HA 0.263 5.010 4.740 0.011 0.000 0.239 124 N C 1.206 176.789 175.510 0.122 0.000 1.053 124 N CA -0.364 52.714 53.050 0.046 0.000 0.937 124 N CB 0.840 39.435 38.487 0.180 0.000 1.163 124 N HN 0.591 nan 8.380 nan 0.000 0.509 125 I N 2.041 122.632 120.570 0.035 0.000 2.118 125 I HA -0.151 4.025 4.170 0.011 0.000 0.241 125 I C 1.340 177.717 176.117 0.434 0.000 1.070 125 I CA 0.910 62.313 61.300 0.172 0.000 1.327 125 I CB -0.280 37.742 38.000 0.036 0.000 1.034 125 I HN 0.523 nan 8.210 nan 0.000 0.405 126 G N 0.267 109.216 108.800 0.249 0.000 2.760 126 G HA2 0.295 4.261 3.960 0.011 0.000 0.296 126 G HA3 0.295 4.261 3.960 0.011 0.000 0.296 126 G C -1.401 173.582 174.900 0.139 0.000 1.427 126 G CA -0.581 44.633 45.100 0.189 0.000 1.109 126 G HN 0.045 nan 8.290 nan 0.000 0.553 127 N N 1.215 119.988 118.700 0.122 0.000 2.492 127 N HA 0.141 4.888 4.740 0.011 0.000 0.262 127 N C 0.661 176.181 175.510 0.016 0.000 1.202 127 N CA 0.258 53.364 53.050 0.093 0.000 0.926 127 N CB 0.242 38.685 38.487 -0.074 0.000 1.078 127 N HN 0.643 nan 8.380 nan 0.000 0.454 128 E N 1.468 121.678 120.200 0.017 0.000 2.023 128 E HA -0.196 4.161 4.350 0.011 0.000 0.164 128 E C -1.723 174.829 176.600 -0.079 0.000 1.456 128 E CA 0.072 56.461 56.400 -0.017 0.000 0.617 128 E CB -0.468 29.285 29.700 0.088 0.000 1.042 128 E HN 0.651 nan 8.360 nan 0.000 0.301 129 P HA -0.094 nan 4.420 nan 0.000 0.245 129 P C -0.406 176.455 177.300 -0.731 0.000 1.212 129 P CA 1.067 63.974 63.100 -0.321 0.000 0.774 129 P CB 0.193 31.748 31.700 -0.242 0.000 0.999 130 Y N -1.227 119.046 120.300 -0.044 0.000 2.524 130 Y HA 0.569 5.126 4.550 0.011 0.000 0.347 130 Y C 1.422 177.048 175.900 -0.455 0.000 1.005 130 Y CA -0.819 57.208 58.100 -0.123 0.000 1.025 130 Y CB 1.354 39.810 38.460 -0.007 0.000 1.275 130 Y HN -0.212 nan 8.280 nan 0.000 0.460 131 G N 0.594 109.091 108.800 -0.506 0.000 3.086 131 G HA2 0.029 3.995 3.960 0.011 0.000 0.159 131 G HA3 0.029 3.995 3.960 0.011 0.000 0.159 131 G C 0.324 175.083 174.900 -0.235 0.000 1.654 131 G CA -0.321 44.180 45.100 -0.998 0.000 1.078 131 G HN 0.613 nan 8.290 nan 0.000 0.558 132 N N 0.234 118.984 118.700 0.083 0.000 2.184 132 N HA 0.081 4.828 4.740 0.011 0.000 0.206 132 N C -0.394 175.177 175.510 0.102 0.000 1.151 132 N CA -0.152 53.002 53.050 0.174 0.000 0.878 132 N CB 0.680 39.436 38.487 0.448 0.000 1.014 132 N HN 0.486 nan 8.380 nan 0.000 0.512 133 D N 0.219 120.651 120.400 0.054 0.000 2.434 133 D HA 0.075 4.721 4.640 0.011 0.000 0.252 133 D C 0.928 177.231 176.300 0.007 0.000 1.185 133 D CA 0.306 54.325 54.000 0.031 0.000 0.886 133 D CB 0.837 41.632 40.800 -0.008 0.000 1.148 133 D HN -0.144 nan 8.370 nan 0.000 0.483 134 S N 2.964 118.672 115.700 0.013 0.000 2.370 134 S HA -0.196 4.280 4.470 0.011 0.000 0.226 134 S C 1.951 176.536 174.600 -0.025 0.000 1.033 134 S CA 1.084 59.276 58.200 -0.013 0.000 1.011 134 S CB -0.256 62.948 63.200 0.007 0.000 0.852 134 S HN 0.709 nan 8.310 nan 0.000 0.457 135 A N 1.368 124.183 122.820 -0.009 0.000 1.930 135 A HA -0.096 4.230 4.320 0.011 0.000 0.217 135 A C 2.390 179.970 177.584 -0.007 0.000 1.175 135 A CA 1.972 54.005 52.037 -0.006 0.000 0.627 135 A CB -1.074 17.929 19.000 0.005 0.000 0.815 135 A HN 0.635 nan 8.150 nan 0.000 0.443 136 T N -3.308 111.250 114.554 0.006 0.000 3.009 136 T HA 0.020 4.376 4.350 0.011 0.000 0.258 136 T C 1.637 176.242 174.700 -0.159 0.000 1.063 136 T CA 0.989 63.117 62.100 0.046 0.000 1.139 136 T CB -0.465 68.531 68.868 0.214 0.000 0.890 136 T HN 0.022 nan 8.240 nan 0.000 0.471 137 V N 2.243 122.071 119.914 -0.143 0.000 2.469 137 V HA -0.102 4.025 4.120 0.011 0.000 0.251 137 V C 3.140 179.100 176.094 -0.223 0.000 1.064 137 V CA 1.625 63.772 62.300 -0.256 0.000 1.066 137 V CB -1.292 30.422 31.823 -0.181 0.000 0.667 137 V HN 0.683 nan 8.190 nan 0.000 0.461 138 A N -0.396 122.345 122.820 -0.132 0.000 2.121 138 A HA 0.094 4.420 4.320 0.011 0.000 0.218 138 A C 2.146 179.691 177.584 -0.066 0.000 1.154 138 A CA 1.476 53.467 52.037 -0.076 0.000 0.679 138 A CB -0.373 18.601 19.000 -0.043 0.000 0.795 138 A HN 0.580 nan 8.150 nan 0.000 0.458 139 A N -2.241 120.503 122.820 -0.126 0.000 2.275 139 A HA 0.201 4.528 4.320 0.011 0.000 0.212 139 A C 1.461 178.944 177.584 -0.167 0.000 1.201 139 A CA 0.439 52.413 52.037 -0.105 0.000 0.843 139 A CB -0.720 18.252 19.000 -0.048 0.000 0.873 139 A HN 0.772 nan 8.150 nan 0.000 0.492 140 W N 1.137 122.147 121.300 -0.483 0.000 2.302 140 W HA -0.336 4.330 4.660 0.010 0.000 0.320 140 W C 2.195 178.670 176.519 -0.073 0.000 1.241 140 W CA 2.970 60.087 57.345 -0.380 0.000 1.264 140 W CB -0.263 29.015 29.460 -0.303 0.000 1.154 140 W HN 0.335 nan 8.180 nan 0.000 0.483 141 A N -0.920 121.932 122.820 0.053 0.000 1.898 141 A HA -0.208 4.119 4.320 0.011 0.000 0.216 141 A C 1.963 179.427 177.584 -0.201 0.000 1.181 141 A CA 2.475 54.404 52.037 -0.180 0.000 0.620 141 A CB -1.604 17.477 19.000 0.134 0.000 0.819 141 A HN 0.415 nan 8.150 nan 0.000 0.442 142 T N -0.952 113.542 114.554 -0.099 0.000 2.812 142 T HA -0.120 4.237 4.350 0.011 0.000 0.264 142 T C 1.564 176.209 174.700 -0.092 0.000 1.042 142 T CA 1.763 63.819 62.100 -0.074 0.000 1.140 142 T CB -0.492 68.358 68.868 -0.031 0.000 0.870 142 T HN 0.403 nan 8.240 nan 0.000 0.445 143 D N 0.629 120.976 120.400 -0.088 0.000 2.117 143 D HA -0.040 4.606 4.640 0.011 0.000 0.197 143 D C 2.322 178.552 176.300 -0.117 0.000 0.987 143 D CA 1.424 55.394 54.000 -0.050 0.000 0.829 143 D CB -0.677 40.167 40.800 0.074 0.000 0.961 143 D HN 0.403 nan 8.370 nan 0.000 0.460 144 T N -0.148 114.245 114.554 -0.267 0.000 2.777 144 T HA -0.081 4.276 4.350 0.011 0.000 0.266 144 T C 2.166 176.737 174.700 -0.215 0.000 1.040 144 T CA 1.165 63.073 62.100 -0.321 0.000 1.141 144 T CB -0.219 68.226 68.868 -0.705 0.000 0.868 144 T HN 0.004 nan 8.240 nan 0.000 0.444 145 S N 1.168 116.748 115.700 -0.200 0.000 2.368 145 S HA -0.031 4.446 4.470 0.011 0.000 0.225 145 S C 2.550 177.100 174.600 -0.083 0.000 1.030 145 S CA 0.959 59.090 58.200 -0.116 0.000 0.999 145 S CB -0.499 62.651 63.200 -0.085 0.000 0.844 145 S HN 0.583 nan 8.310 nan 0.000 0.459 146 A N 1.434 124.208 122.820 -0.077 0.000 1.902 146 A HA 0.075 4.401 4.320 0.011 0.000 0.217 146 A C 2.333 179.889 177.584 -0.047 0.000 1.181 146 A CA 1.756 53.763 52.037 -0.049 0.000 0.623 146 A CB -1.035 17.942 19.000 -0.037 0.000 0.818 146 A HN 0.521 nan 8.150 nan 0.000 0.443 147 A N -0.139 122.645 122.820 -0.060 0.000 1.898 147 A HA -0.052 4.274 4.320 0.011 0.000 0.216 147 A C 2.112 179.653 177.584 -0.072 0.000 1.181 147 A CA 1.473 53.478 52.037 -0.054 0.000 0.620 147 A CB -0.584 18.384 19.000 -0.052 0.000 0.819 147 A HN 0.491 nan 8.150 nan 0.000 0.442 148 I N -0.712 119.805 120.570 -0.089 0.000 2.226 148 I HA -0.319 3.858 4.170 0.011 0.000 0.245 148 I C 2.790 178.868 176.117 -0.064 0.000 1.100 148 I CA 1.606 62.849 61.300 -0.095 0.000 1.374 148 I CB -0.398 37.541 38.000 -0.102 0.000 1.057 148 I HN 0.408 nan 8.210 nan 0.000 0.413 149 Q N 0.172 119.942 119.800 -0.049 0.000 2.124 149 Q HA -0.197 4.149 4.340 0.011 0.000 0.202 149 Q C 2.391 178.386 176.000 -0.008 0.000 0.977 149 Q CA 1.415 57.202 55.803 -0.027 0.000 0.850 149 Q CB -0.089 28.634 28.738 -0.025 0.000 0.901 149 Q HN 0.378 nan 8.270 nan 0.000 0.429 150 R N 0.039 120.534 120.500 -0.009 0.000 2.081 150 R HA -0.111 4.236 4.340 0.011 0.000 0.235 150 R C 2.227 178.548 176.300 0.036 0.000 1.131 150 R CA 1.043 57.151 56.100 0.014 0.000 0.960 150 R CB -0.216 30.090 30.300 0.011 0.000 0.856 150 R HN 0.279 nan 8.270 nan 0.000 0.436 151 L N 0.073 121.288 121.223 -0.013 0.000 2.056 151 L HA -0.150 4.197 4.340 0.011 0.000 0.207 151 L C 2.537 179.494 176.870 0.145 0.000 1.078 151 L CA 1.027 55.852 54.840 -0.025 0.000 0.749 151 L CB -0.275 41.623 42.059 -0.268 0.000 0.901 151 L HN 0.068 nan 8.230 nan 0.000 0.433 152 R N 0.110 120.651 120.500 0.070 0.000 2.115 152 R HA -0.033 4.313 4.340 0.011 0.000 0.230 152 R C 2.226 178.578 176.300 0.087 0.000 1.111 152 R CA 1.302 57.453 56.100 0.084 0.000 0.976 152 R CB -0.917 29.397 30.300 0.023 0.000 0.870 152 R HN 0.326 nan 8.270 nan 0.000 0.445 153 A N 0.903 123.766 122.820 0.071 0.000 1.969 153 A HA 0.024 4.350 4.320 0.011 0.000 0.218 153 A C 2.094 179.728 177.584 0.085 0.000 1.169 153 A CA 1.466 53.538 52.037 0.059 0.000 0.635 153 A CB -0.313 18.713 19.000 0.042 0.000 0.810 153 A HN 0.288 nan 8.150 nan 0.000 0.445 154 A N -1.824 121.087 122.820 0.152 0.000 2.235 154 A HA 0.407 4.734 4.320 0.011 0.000 0.208 154 A C 1.705 179.353 177.584 0.106 0.000 1.172 154 A CA 1.224 53.365 52.037 0.174 0.000 0.786 154 A CB -0.838 18.355 19.000 0.322 0.000 0.804 154 A HN 1.816 nan 8.150 nan 0.000 0.479 155 G N -2.160 106.697 108.800 0.095 0.000 2.159 155 G HA2 -0.212 3.754 3.960 0.011 0.000 0.227 155 G HA3 -0.212 3.754 3.960 0.011 0.000 0.227 155 G C -0.060 174.829 174.900 -0.019 0.000 0.986 155 G CA -0.143 44.954 45.100 -0.006 0.000 0.651 155 G HN 0.285 nan 8.290 nan 0.000 0.523 156 F N 1.423 121.397 119.950 0.040 0.000 2.495 156 F HA 0.442 4.975 4.527 0.010 0.000 0.365 156 F C 1.539 177.367 175.800 0.046 0.000 1.090 156 F CA 0.333 58.390 58.000 0.096 0.000 1.235 156 F CB 0.865 39.927 39.000 0.103 0.000 1.119 156 F HN 0.135 nan 8.300 nan 0.000 0.562 157 E N 0.822 121.097 120.200 0.125 0.000 2.526 157 E HA 0.040 4.397 4.350 0.011 0.000 0.208 157 E C -0.162 176.435 176.600 -0.005 0.000 0.997 157 E CA -0.184 56.219 56.400 0.004 0.000 0.961 157 E CB 0.180 29.822 29.700 -0.096 0.000 1.030 157 E HN 0.637 nan 8.360 nan 0.000 0.483 158 H N 0.600 119.712 119.070 0.071 0.000 2.801 158 H HA 0.052 4.614 4.556 0.011 0.000 0.377 158 H C 0.281 175.611 175.328 0.004 0.000 1.304 158 H CA 0.468 56.536 56.048 0.034 0.000 1.451 158 H CB 0.324 30.107 29.762 0.036 0.000 1.474 158 H HN -0.226 nan 8.280 nan 0.000 0.620 159 T N 2.275 116.908 114.554 0.132 0.000 2.851 159 T HA 0.296 4.652 4.350 0.011 0.000 0.298 159 T C 0.237 174.945 174.700 0.014 0.000 0.977 159 T CA -0.446 61.694 62.100 0.066 0.000 1.126 159 T CB 0.034 68.943 68.868 0.068 0.000 0.916 159 T HN 0.203 nan 8.240 nan 0.000 0.529 160 L N 3.204 124.400 121.223 -0.044 0.000 2.334 160 L HA 0.672 5.019 4.340 0.011 0.000 0.275 160 L C -0.415 176.396 176.870 -0.099 0.000 1.036 160 L CA -1.095 53.673 54.840 -0.120 0.000 0.807 160 L CB 1.570 43.531 42.059 -0.162 0.000 1.231 160 L HN 0.288 nan 8.230 nan 0.000 0.438 161 V N 2.950 122.813 119.914 -0.086 0.000 2.409 161 V HA 0.429 4.556 4.120 0.011 0.000 0.291 161 V C -0.214 175.882 176.094 0.003 0.000 1.020 161 V CA -0.707 61.578 62.300 -0.024 0.000 0.848 161 V CB 1.998 33.848 31.823 0.044 0.000 0.990 161 V HN 0.514 nan 8.190 nan 0.000 0.430 162 V N 0.799 120.724 119.914 0.019 0.000 2.555 162 V HA 0.736 4.862 4.120 0.011 0.000 0.302 162 V C -0.527 175.740 176.094 0.288 0.000 1.038 162 V CA -0.611 61.767 62.300 0.130 0.000 0.887 162 V CB 1.827 33.710 31.823 0.100 0.000 0.991 162 V HN 0.666 nan 8.190 nan 0.000 0.434 163 D N 2.525 123.096 120.400 0.285 0.000 2.348 163 D HA 0.752 5.398 4.640 0.011 0.000 0.249 163 D C 0.384 176.930 176.300 0.410 0.000 1.110 163 D CA 0.381 54.518 54.000 0.227 0.000 0.967 163 D CB 1.789 42.632 40.800 0.072 0.000 1.139 163 D HN 1.102 nan 8.370 nan 0.000 0.466 164 A N 1.073 123.984 122.820 0.153 0.000 2.271 164 A HA 0.615 4.941 4.320 0.011 0.000 0.288 164 A C -2.246 175.319 177.584 -0.031 0.000 1.094 164 A CA -0.948 51.065 52.037 -0.040 0.000 0.828 164 A CB 0.247 19.167 19.000 -0.134 0.000 1.091 164 A HN 0.400 nan 8.150 nan 0.000 0.493 165 P HA 0.206 nan 4.420 nan 0.000 0.297 165 P C -0.687 176.543 177.300 -0.116 0.000 1.303 165 P CA -0.394 62.683 63.100 -0.039 0.000 0.753 165 P CB 0.023 31.617 31.700 -0.177 0.000 1.281 166 N N -3.044 115.582 118.700 -0.123 0.000 2.740 166 N HA -0.185 4.561 4.740 0.011 0.000 0.248 166 N C -1.107 174.580 175.510 0.295 0.000 1.062 166 N CA 0.704 53.726 53.050 -0.046 0.000 0.704 166 N CB -2.237 35.978 38.487 -0.454 0.000 0.968 166 N HN 0.510 nan 8.380 nan 0.000 0.547 167 W N -1.748 119.599 121.300 0.079 0.000 5.121 167 W HA -0.209 4.457 4.660 0.010 0.000 0.372 167 W C 1.464 178.036 176.519 0.087 0.000 1.394 167 W CA 1.148 58.548 57.345 0.091 0.000 0.885 167 W CB -1.920 27.604 29.460 0.107 0.000 2.520 167 W HN 0.762 nan 8.180 nan 0.000 1.455 168 G N -2.117 106.767 108.800 0.139 0.000 2.225 168 G HA2 -0.401 3.566 3.960 0.011 0.000 0.254 168 G HA3 -0.401 3.566 3.960 0.011 0.000 0.254 168 G C 0.992 175.937 174.900 0.075 0.000 0.988 168 G CA 0.603 45.691 45.100 -0.022 0.000 0.625 168 G HN 0.481 nan 8.290 nan 0.000 0.527 169 Q N -0.191 119.733 119.800 0.207 0.000 2.392 169 Q HA 0.207 4.554 4.340 0.011 0.000 0.203 169 Q C 0.836 176.930 176.000 0.157 0.000 0.917 169 Q CA 0.361 56.331 55.803 0.278 0.000 0.939 169 Q CB 0.348 29.355 28.738 0.448 0.000 1.063 169 Q HN 0.470 nan 8.270 nan 0.000 0.516 170 D N 0.382 120.775 120.400 -0.012 0.000 2.686 170 D HA -0.190 4.457 4.640 0.011 0.000 0.235 170 D C 0.383 176.665 176.300 -0.031 0.000 1.160 170 D CA 0.599 54.528 54.000 -0.119 0.000 0.645 170 D CB -0.861 39.909 40.800 -0.050 0.000 1.039 170 D HN 0.670 nan 8.370 nan 0.000 0.423 171 W N -0.992 120.316 121.300 0.014 0.000 2.595 171 W HA -0.064 4.603 4.660 0.010 0.000 0.257 171 W C 1.448 177.962 176.519 -0.009 0.000 1.267 171 W CA 0.949 58.280 57.345 -0.023 0.000 1.300 171 W CB -1.217 28.216 29.460 -0.045 0.000 1.120 171 W HN 0.293 nan 8.180 nan 0.000 0.618 172 T N -1.701 112.615 114.554 -0.396 0.000 3.085 172 T HA -0.063 4.293 4.350 0.011 0.000 0.263 172 T C 0.886 175.509 174.700 -0.128 0.000 1.127 172 T CA 0.621 62.541 62.100 -0.300 0.000 1.103 172 T CB -0.710 67.843 68.868 -0.525 0.000 0.921 172 T HN 0.169 nan 8.240 nan 0.000 0.510 173 N N 0.537 119.189 118.700 -0.081 0.000 2.741 173 N HA -0.158 4.588 4.740 0.011 0.000 0.250 173 N C 0.610 176.034 175.510 -0.143 0.000 1.115 173 N CA 1.121 54.151 53.050 -0.034 0.000 0.724 173 N CB -1.811 36.674 38.487 -0.004 0.000 1.090 173 N HN 0.521 nan 8.380 nan 0.000 0.558 174 T N 0.281 114.694 114.554 -0.234 0.000 2.737 174 T HA -0.079 4.278 4.350 0.011 0.000 0.265 174 T C 1.932 176.387 174.700 -0.408 0.000 1.038 174 T CA 1.405 63.336 62.100 -0.281 0.000 1.144 174 T CB 0.049 68.716 68.868 -0.335 0.000 0.866 174 T HN 0.420 nan 8.240 nan 0.000 0.434 175 M N 0.871 120.082 119.600 -0.648 0.000 2.086 175 M HA -0.074 4.412 4.480 0.011 0.000 0.261 175 M C 2.479 178.612 176.300 -0.279 0.000 1.067 175 M CA 1.518 56.334 55.300 -0.807 0.000 1.116 175 M CB -0.090 32.096 32.600 -0.689 0.000 1.348 175 M HN 0.027 nan 8.290 nan 0.000 0.407 176 R N 0.215 120.627 120.500 -0.146 0.000 2.096 176 R HA -0.192 4.155 4.340 0.011 0.000 0.240 176 R C 1.500 177.542 176.300 -0.429 0.000 1.139 176 R CA 2.194 58.084 56.100 -0.351 0.000 0.952 176 R CB -0.351 29.711 30.300 -0.397 0.000 0.854 176 R HN 0.484 nan 8.270 nan 0.000 0.436 177 N N 0.290 118.827 118.700 -0.271 0.000 2.457 177 N HA -0.056 4.691 4.740 0.011 0.000 0.180 177 N C 0.393 175.848 175.510 -0.091 0.000 1.050 177 N CA 0.791 53.738 53.050 -0.170 0.000 0.906 177 N CB 0.048 38.466 38.487 -0.115 0.000 0.968 177 N HN 0.332 nan 8.380 nan 0.000 0.445 178 N N -0.250 118.418 118.700 -0.054 0.000 2.177 178 N HA 0.180 4.927 4.740 0.011 0.000 0.218 178 N C 0.941 176.532 175.510 0.134 0.000 1.182 178 N CA -0.016 53.082 53.050 0.080 0.000 0.882 178 N CB 0.808 39.416 38.487 0.202 0.000 1.052 178 N HN 0.063 nan 8.380 nan 0.000 0.519 179 A N 1.669 124.450 122.820 -0.065 0.000 2.019 179 A HA -0.181 4.146 4.320 0.011 0.000 0.219 179 A C 1.862 179.425 177.584 -0.034 0.000 1.164 179 A CA 1.601 53.472 52.037 -0.277 0.000 0.644 179 A CB -0.221 18.214 19.000 -0.943 0.000 0.805 179 A HN 0.290 nan 8.150 nan 0.000 0.449 180 D N -0.264 120.118 120.400 -0.031 0.000 2.117 180 D HA -0.274 4.373 4.640 0.011 0.000 0.197 180 D C 1.888 178.285 176.300 0.162 0.000 0.987 180 D CA 1.563 55.606 54.000 0.073 0.000 0.829 180 D CB -0.871 39.932 40.800 0.005 0.000 0.961 180 D HN 0.648 nan 8.370 nan 0.000 0.460 181 Q N 0.570 120.444 119.800 0.124 0.000 2.084 181 Q HA -0.111 4.235 4.340 0.011 0.000 0.202 181 Q C 2.125 178.210 176.000 0.143 0.000 0.978 181 Q CA 1.249 57.121 55.803 0.115 0.000 0.844 181 Q CB 0.103 28.893 28.738 0.086 0.000 0.898 181 Q HN 0.217 nan 8.270 nan 0.000 0.426 182 V N 0.318 120.355 119.914 0.206 0.000 2.453 182 V HA -0.226 3.900 4.120 0.011 0.000 0.247 182 V C 1.994 178.258 176.094 0.284 0.000 1.048 182 V CA 1.763 64.188 62.300 0.208 0.000 1.049 182 V CB -0.764 31.219 31.823 0.267 0.000 0.672 182 V HN 0.457 nan 8.190 nan 0.000 0.457 183 Y N 1.468 121.971 120.300 0.337 0.000 2.181 183 Y HA -0.200 4.356 4.550 0.011 0.000 0.288 183 Y C 2.393 178.374 175.900 0.136 0.000 1.146 183 Y CA 1.367 59.634 58.100 0.279 0.000 1.164 183 Y CB -0.481 38.183 38.460 0.340 0.000 0.982 183 Y HN 0.170 nan 8.280 nan 0.000 0.515 184 A N -0.719 122.219 122.820 0.198 0.000 2.019 184 A HA -0.182 4.145 4.320 0.011 0.000 0.219 184 A C 2.333 179.908 177.584 -0.014 0.000 1.164 184 A CA 1.805 53.889 52.037 0.079 0.000 0.644 184 A CB -1.170 17.890 19.000 0.100 0.000 0.805 184 A HN 0.552 nan 8.150 nan 0.000 0.449 185 S N -0.780 114.912 115.700 -0.012 0.000 2.561 185 S HA -0.020 4.456 4.470 0.011 0.000 0.225 185 S C 0.363 174.916 174.600 -0.079 0.000 0.977 185 S CA 0.492 58.671 58.200 -0.035 0.000 0.926 185 S CB -0.247 62.940 63.200 -0.021 0.000 0.769 185 S HN 0.421 nan 8.310 nan 0.000 0.533 186 D N 2.636 122.947 120.400 -0.148 0.000 2.359 186 D HA 0.325 4.971 4.640 0.011 0.000 0.230 186 D C -1.433 174.768 176.300 -0.166 0.000 1.118 186 D CA -2.417 51.480 54.000 -0.172 0.000 0.844 186 D CB 1.871 42.520 40.800 -0.253 0.000 1.059 186 D HN 0.048 nan 8.370 nan 0.000 0.493 187 P HA -0.122 nan 4.420 nan 0.000 0.220 187 P C 1.055 178.311 177.300 -0.073 0.000 1.148 187 P CA 1.090 64.147 63.100 -0.072 0.000 0.803 187 P CB 0.083 31.757 31.700 -0.043 0.000 0.782 188 T N -5.400 109.104 114.554 -0.082 0.000 3.057 188 T HA 0.308 4.665 4.350 0.011 0.000 0.254 188 T C 1.611 176.271 174.700 -0.066 0.000 1.094 188 T CA 0.812 62.877 62.100 -0.058 0.000 1.088 188 T CB -0.837 68.009 68.868 -0.037 0.000 0.934 188 T HN 0.219 nan 8.240 nan 0.000 0.497 189 G N 1.981 110.673 108.800 -0.181 0.000 2.162 189 G HA2 -0.236 3.730 3.960 0.011 0.000 0.260 189 G HA3 -0.236 3.730 3.960 0.011 0.000 0.260 189 G C 0.119 174.970 174.900 -0.082 0.000 0.976 189 G CA 0.058 44.996 45.100 -0.269 0.000 0.655 189 G HN 0.579 nan 8.290 nan 0.000 0.533 190 N N 1.406 120.075 118.700 -0.052 0.000 3.271 190 N HA 0.340 5.087 4.740 0.011 0.000 0.303 190 N C -0.445 175.061 175.510 -0.005 0.000 1.415 190 N CA 0.342 53.417 53.050 0.042 0.000 1.159 190 N CB 0.908 39.435 38.487 0.067 0.000 1.432 190 N HN 0.248 nan 8.380 nan 0.000 0.521 191 T N -0.085 114.472 114.554 0.005 0.000 2.861 191 T HA 0.467 4.823 4.350 0.011 0.000 0.287 191 T C -0.251 174.406 174.700 -0.073 0.000 1.003 191 T CA -0.406 61.639 62.100 -0.092 0.000 0.977 191 T CB 2.334 71.088 68.868 -0.191 0.000 0.996 191 T HN -0.179 nan 8.240 nan 0.000 0.448 192 V N 3.721 123.529 119.914 -0.177 0.000 2.604 192 V HA 0.589 4.715 4.120 0.011 0.000 0.305 192 V C -0.886 175.055 176.094 -0.256 0.000 1.043 192 V CA -0.913 61.317 62.300 -0.115 0.000 0.888 192 V CB 1.572 33.404 31.823 0.016 0.000 0.995 192 V HN 0.778 nan 8.190 nan 0.000 0.429 193 F N 1.939 122.021 119.950 0.221 0.000 2.377 193 F HA 0.626 5.160 4.527 0.011 0.000 0.328 193 F C 0.742 176.614 175.800 0.120 0.000 1.094 193 F CA -0.063 58.077 58.000 0.234 0.000 1.093 193 F CB 1.712 40.920 39.000 0.348 0.000 1.214 193 F HN 0.423 nan 8.300 nan 0.000 0.518 194 S N 2.700 118.575 115.700 0.292 0.000 2.672 194 S HA 0.626 5.102 4.470 0.011 0.000 0.291 194 S C -1.349 173.331 174.600 0.132 0.000 1.145 194 S CA -0.527 57.787 58.200 0.191 0.000 1.013 194 S CB 0.663 63.999 63.200 0.226 0.000 1.017 194 S HN 0.487 nan 8.310 nan 0.000 0.487 195 I N 4.487 125.098 120.570 0.068 0.000 2.460 195 I HA 0.506 4.683 4.170 0.011 0.000 0.298 195 I C -0.698 175.489 176.117 0.117 0.000 0.989 195 I CA -0.337 60.942 61.300 -0.035 0.000 1.173 195 I CB 1.410 39.262 38.000 -0.246 0.000 1.338 195 I HN 0.796 nan 8.210 nan 0.000 0.456 196 H N 7.431 126.469 119.070 -0.055 0.000 2.511 196 H HA 0.491 5.054 4.556 0.011 0.000 0.328 196 H C -0.879 174.375 175.328 -0.122 0.000 1.044 196 H CA -0.902 55.143 56.048 -0.006 0.000 1.212 196 H CB 1.360 31.238 29.762 0.194 0.000 1.428 196 H HN 0.423 nan 8.280 nan 0.000 0.483 197 M N 4.420 123.902 119.600 -0.196 0.000 2.044 197 M HA 0.231 4.717 4.480 0.011 0.000 0.333 197 M C -1.120 175.037 176.300 -0.237 0.000 1.004 197 M CA -0.200 54.958 55.300 -0.237 0.000 0.954 197 M CB 0.627 32.951 32.600 -0.460 0.000 1.468 197 M HN 0.603 nan 8.290 nan 0.000 0.414 198 Y N 0.356 120.803 120.300 0.245 0.000 3.246 198 Y HA 0.483 5.039 4.550 0.010 0.000 0.313 198 Y C 1.859 177.839 175.900 0.133 0.000 1.468 198 Y CA 0.077 58.261 58.100 0.140 0.000 0.824 198 Y CB -0.411 38.091 38.460 0.069 0.000 1.144 198 Y HN 0.617 nan 8.280 nan 0.000 0.790 199 G N -0.290 108.659 108.800 0.248 0.000 2.498 199 G HA2 -0.136 3.830 3.960 0.011 0.000 0.219 199 G HA3 -0.136 3.830 3.960 0.011 0.000 0.219 199 G C 1.269 176.172 174.900 0.005 0.000 1.119 199 G CA 1.136 46.288 45.100 0.085 0.000 0.766 199 G HN 0.273 nan 8.290 nan 0.000 0.552 200 V N -0.542 119.367 119.914 -0.009 0.000 2.809 200 V HA -0.028 4.099 4.120 0.011 0.000 0.256 200 V C 1.121 176.934 176.094 -0.468 0.000 1.080 200 V CA 0.857 63.001 62.300 -0.259 0.000 1.102 200 V CB -0.496 31.146 31.823 -0.302 0.000 0.705 200 V HN 0.476 nan 8.190 nan 0.000 0.475 201 Y N -0.153 120.151 120.300 0.007 0.000 2.867 201 Y HA 0.180 4.737 4.550 0.011 0.000 0.351 201 Y C 1.974 177.868 175.900 -0.010 0.000 1.046 201 Y CA 0.142 58.235 58.100 -0.012 0.000 1.520 201 Y CB -0.113 38.323 38.460 -0.041 0.000 1.337 201 Y HN 0.244 nan 8.280 nan 0.000 0.525 202 S N -1.898 113.819 115.700 0.030 0.000 2.496 202 S HA 0.024 4.500 4.470 0.011 0.000 0.224 202 S C 0.691 175.304 174.600 0.022 0.000 0.996 202 S CA 0.114 58.329 58.200 0.026 0.000 0.927 202 S CB 0.123 63.319 63.200 -0.006 0.000 0.774 202 S HN 0.249 nan 8.310 nan 0.000 0.524 203 Q N 0.549 120.358 119.800 0.015 0.000 2.257 203 Q HA 0.617 4.964 4.340 0.011 0.000 0.255 203 Q C 1.049 177.078 176.000 0.049 0.000 0.920 203 Q CA 0.169 55.984 55.803 0.020 0.000 0.927 203 Q CB 1.602 30.340 28.738 0.000 0.000 1.229 203 Q HN 0.311 nan 8.270 nan 0.000 0.433 204 A N 2.673 125.518 122.820 0.042 0.000 1.917 204 A HA -0.251 4.075 4.320 0.011 0.000 0.219 204 A C 2.062 179.683 177.584 0.062 0.000 1.182 204 A CA 2.419 54.485 52.037 0.048 0.000 0.633 204 A CB -0.524 18.495 19.000 0.033 0.000 0.819 204 A HN 0.823 nan 8.150 nan 0.000 0.448 205 S N -0.735 114.995 115.700 0.051 0.000 2.359 205 S HA -0.196 4.281 4.470 0.011 0.000 0.224 205 S C 1.863 176.516 174.600 0.088 0.000 1.035 205 S CA 2.121 60.355 58.200 0.058 0.000 1.018 205 S CB -1.390 61.834 63.200 0.039 0.000 0.876 205 S HN 0.516 nan 8.310 nan 0.000 0.448 206 T N 2.723 117.330 114.554 0.089 0.000 2.746 206 T HA 0.108 4.464 4.350 0.011 0.000 0.267 206 T C 1.776 176.638 174.700 0.270 0.000 1.039 206 T CA 1.479 63.659 62.100 0.133 0.000 1.142 206 T CB -0.532 68.348 68.868 0.019 0.000 0.866 206 T HN 0.404 nan 8.240 nan 0.000 0.444 207 I N 1.177 121.906 120.570 0.265 0.000 2.127 207 I HA -0.211 3.965 4.170 0.011 0.000 0.241 207 I C 2.787 179.014 176.117 0.183 0.000 1.075 207 I CA 1.267 62.712 61.300 0.241 0.000 1.334 207 I CB -0.751 37.321 38.000 0.119 0.000 1.040 207 I HN 0.219 nan 8.210 nan 0.000 0.405 208 T N -0.437 114.197 114.554 0.132 0.000 2.746 208 T HA -0.215 4.142 4.350 0.011 0.000 0.267 208 T C 2.119 176.901 174.700 0.138 0.000 1.039 208 T CA 1.883 64.048 62.100 0.108 0.000 1.142 208 T CB -0.278 68.635 68.868 0.074 0.000 0.866 208 T HN 0.348 nan 8.240 nan 0.000 0.444 209 S N -0.233 115.562 115.700 0.157 0.000 2.368 209 S HA -0.144 4.332 4.470 0.011 0.000 0.225 209 S C 1.863 176.592 174.600 0.215 0.000 1.030 209 S CA 1.097 59.394 58.200 0.161 0.000 0.999 209 S CB -0.537 62.752 63.200 0.148 0.000 0.844 209 S HN 0.584 nan 8.310 nan 0.000 0.459 210 Y N 1.752 122.156 120.300 0.173 0.000 2.145 210 Y HA 0.001 4.558 4.550 0.011 0.000 0.286 210 Y C 2.014 178.054 175.900 0.234 0.000 1.145 210 Y CA 1.838 60.065 58.100 0.212 0.000 1.148 210 Y CB -0.255 38.336 38.460 0.220 0.000 0.981 210 Y HN 0.245 nan 8.280 nan 0.000 0.507 211 L N -0.429 120.963 121.223 0.281 0.000 2.093 211 L HA -0.186 4.161 4.340 0.011 0.000 0.208 211 L C 2.249 179.224 176.870 0.174 0.000 1.085 211 L CA 1.544 56.492 54.840 0.181 0.000 0.755 211 L CB -0.562 41.556 42.059 0.097 0.000 0.904 211 L HN 0.244 nan 8.230 nan 0.000 0.435 212 E N -0.966 119.322 120.200 0.146 0.000 2.150 212 E HA -0.230 4.127 4.350 0.011 0.000 0.193 212 E C 2.074 178.727 176.600 0.088 0.000 0.985 212 E CA 0.606 57.065 56.400 0.099 0.000 0.814 212 E CB -0.136 29.607 29.700 0.072 0.000 0.752 212 E HN 0.479 nan 8.360 nan 0.000 0.466 213 H N 0.101 119.182 119.070 0.019 0.000 2.289 213 H HA -0.188 4.374 4.556 0.011 0.000 0.296 213 H C 1.867 177.122 175.328 -0.122 0.000 1.091 213 H CA 1.768 57.764 56.048 -0.086 0.000 1.274 213 H CB -0.150 29.501 29.762 -0.185 0.000 1.364 213 H HN 0.136 nan 8.280 nan 0.000 0.490 214 F N 0.091 120.031 119.950 -0.017 0.000 2.146 214 F HA -0.151 4.382 4.527 0.011 0.000 0.298 214 F C 2.937 178.698 175.800 -0.066 0.000 1.096 214 F CA 0.966 58.941 58.000 -0.042 0.000 1.275 214 F CB -0.691 38.309 39.000 0.001 0.000 1.008 214 F HN -0.027 nan 8.300 nan 0.000 0.480 215 V N 0.236 120.238 119.914 0.147 0.000 2.343 215 V HA -0.281 3.845 4.120 0.011 0.000 0.247 215 V C 2.043 178.130 176.094 -0.011 0.000 1.051 215 V CA 1.894 64.231 62.300 0.062 0.000 1.036 215 V CB -0.672 31.184 31.823 0.054 0.000 0.654 215 V HN 0.319 nan 8.190 nan 0.000 0.451 216 N N 0.664 119.332 118.700 -0.053 0.000 2.309 216 N HA -0.064 4.683 4.740 0.011 0.000 0.182 216 N C 1.599 177.024 175.510 -0.141 0.000 1.018 216 N CA 1.488 54.482 53.050 -0.092 0.000 0.876 216 N CB -0.325 38.097 38.487 -0.109 0.000 0.972 216 N HN 0.515 nan 8.380 nan 0.000 0.434 217 A N -0.311 122.380 122.820 -0.215 0.000 2.251 217 A HA 0.425 4.751 4.320 0.011 0.000 0.209 217 A C 1.452 178.942 177.584 -0.156 0.000 1.187 217 A CA 0.654 52.550 52.037 -0.236 0.000 0.823 217 A CB -0.325 18.434 19.000 -0.402 0.000 0.846 217 A HN 0.271 nan 8.150 nan 0.000 0.486 218 G N -0.896 107.846 108.800 -0.096 0.000 2.153 218 G HA2 -0.227 3.740 3.960 0.011 0.000 0.252 218 G HA3 -0.227 3.740 3.960 0.011 0.000 0.252 218 G C 0.024 174.867 174.900 -0.095 0.000 0.994 218 G CA 0.400 45.460 45.100 -0.067 0.000 0.698 218 G HN 0.453 nan 8.290 nan 0.000 0.521 219 L N 1.451 122.635 121.223 -0.066 0.000 2.290 219 L HA 0.391 4.737 4.340 0.011 0.000 0.284 219 L C -1.745 175.276 176.870 0.251 0.000 1.078 219 L CA -2.148 52.704 54.840 0.019 0.000 0.815 219 L CB 1.159 43.189 42.059 -0.049 0.000 1.162 219 L HN -0.096 nan 8.230 nan 0.000 0.435 220 P HA 0.224 nan 4.420 nan 0.000 0.271 220 P C -1.012 176.488 177.300 0.333 0.000 1.220 220 P CA -0.245 62.992 63.100 0.228 0.000 0.768 220 P CB 1.104 32.904 31.700 0.166 0.000 0.848 221 L N 4.803 126.138 121.223 0.188 0.000 2.445 221 L HA 0.662 5.008 4.340 0.011 0.000 0.262 221 L C -1.094 175.801 176.870 0.042 0.000 0.974 221 L CA -0.866 54.033 54.840 0.100 0.000 0.822 221 L CB 1.789 43.805 42.059 -0.073 0.000 1.339 221 L HN 0.372 nan 8.230 nan 0.000 0.409 222 I N 0.879 121.476 120.570 0.045 0.000 2.934 222 I HA 0.609 4.785 4.170 0.011 0.000 0.306 222 I C -0.997 175.151 176.117 0.051 0.000 1.110 222 I CA -0.868 60.459 61.300 0.045 0.000 1.019 222 I CB 2.196 40.240 38.000 0.073 0.000 1.227 222 I HN 0.475 nan 8.210 nan 0.000 0.434 223 I N 3.623 124.230 120.570 0.062 0.000 2.276 223 I HA 0.276 4.453 4.170 0.011 0.000 0.290 223 I C 1.409 177.639 176.117 0.189 0.000 1.109 223 I CA 0.037 61.375 61.300 0.063 0.000 1.229 223 I CB 1.192 39.162 38.000 -0.049 0.000 1.452 223 I HN 0.947 nan 8.210 nan 0.000 0.497 224 G N 5.051 113.998 108.800 0.244 0.000 2.443 224 G HA2 -0.022 3.944 3.960 0.011 0.000 0.219 224 G HA3 -0.022 3.944 3.960 0.011 0.000 0.219 224 G C 0.531 175.510 174.900 0.131 0.000 1.131 224 G CA 0.438 45.700 45.100 0.270 0.000 0.775 224 G HN 0.569 nan 8.290 nan 0.000 0.547 225 E N -1.415 118.792 120.200 0.012 0.000 2.372 225 E HA 0.529 4.885 4.350 0.011 0.000 0.279 225 E C -1.583 175.031 176.600 0.023 0.000 0.946 225 E CA -0.862 55.507 56.400 -0.052 0.000 0.769 225 E CB 2.569 32.022 29.700 -0.411 0.000 1.230 225 E HN 0.162 nan 8.360 nan 0.000 0.442 226 F N -1.220 118.604 119.950 -0.210 0.000 2.719 226 F HA 0.795 5.329 4.527 0.012 0.000 0.309 226 F C -0.453 175.212 175.800 -0.224 0.000 1.138 226 F CA -0.687 57.049 58.000 -0.440 0.000 0.943 226 F CB 0.809 39.660 39.000 -0.248 0.000 1.304 226 F HN 0.505 nan 8.300 nan 0.000 0.445 227 G N -0.251 108.324 108.800 -0.374 0.000 3.217 227 G HA2 0.663 4.629 3.960 0.011 0.000 0.213 227 G HA3 0.663 4.629 3.960 0.011 0.000 0.213 227 G C -1.813 172.761 174.900 -0.542 0.000 1.294 227 G CA -0.471 44.370 45.100 -0.432 0.000 0.987 227 G HN 1.195 nan 8.290 nan 0.000 0.584 228 H N -2.650 116.011 119.070 -0.683 0.000 2.864 228 H HA 0.834 5.396 4.556 0.011 0.000 0.354 228 H C -0.859 174.359 175.328 -0.184 0.000 1.208 228 H CA -0.666 55.109 56.048 -0.456 0.000 1.191 228 H CB 2.296 31.652 29.762 -0.678 0.000 1.889 228 H HN 0.524 nan 8.280 nan 0.000 0.574 235 P HA 0.038 nan 4.420 nan 0.000 0.271 235 P C -0.556 176.778 177.300 0.056 0.000 1.218 235 P CA 0.150 63.293 63.100 0.073 0.000 0.780 235 P CB 1.111 32.857 31.700 0.076 0.000 0.901 236 D N 2.357 122.793 120.400 0.061 0.000 2.453 236 D HA -0.033 4.613 4.640 0.011 0.000 0.223 236 D C 1.371 177.702 176.300 0.052 0.000 1.183 236 D CA -0.189 53.840 54.000 0.050 0.000 0.933 236 D CB 0.252 41.075 40.800 0.039 0.000 1.038 236 D HN 0.322 nan 8.370 nan 0.000 0.513 237 E N 2.920 123.180 120.200 0.100 0.000 2.204 237 E HA -0.198 4.158 4.350 0.011 0.000 0.194 237 E C 0.413 177.057 176.600 0.074 0.000 0.989 237 E CA 0.727 57.223 56.400 0.161 0.000 0.824 237 E CB 0.013 29.929 29.700 0.360 0.000 0.756 237 E HN 0.420 nan 8.360 nan 0.000 0.477 238 D N 1.104 121.542 120.400 0.064 0.000 2.104 238 D HA -0.116 4.531 4.640 0.011 0.000 0.194 238 D C 1.776 178.071 176.300 -0.008 0.000 0.994 238 D CA 2.199 56.218 54.000 0.033 0.000 0.830 238 D CB -0.354 40.469 40.800 0.039 0.000 0.959 238 D HN 0.261 nan 8.370 nan 0.000 0.452 239 T N 1.088 115.635 114.554 -0.012 0.000 2.812 239 T HA 0.000 4.357 4.350 0.011 0.000 0.264 239 T C 2.275 176.928 174.700 -0.079 0.000 1.042 239 T CA 0.263 62.347 62.100 -0.025 0.000 1.140 239 T CB -0.066 68.801 68.868 -0.001 0.000 0.870 239 T HN 0.123 nan 8.240 nan 0.000 0.445 240 I N 0.963 121.450 120.570 -0.138 0.000 2.163 240 I HA -0.242 3.934 4.170 0.011 0.000 0.243 240 I C 2.501 178.403 176.117 -0.359 0.000 1.085 240 I CA 1.572 62.693 61.300 -0.298 0.000 1.347 240 I CB -0.367 37.334 38.000 -0.497 0.000 1.044 240 I HN 0.255 nan 8.210 nan 0.000 0.408 241 M N 0.109 119.497 119.600 -0.353 0.000 2.099 241 M HA -0.160 4.326 4.480 0.011 0.000 0.262 241 M C 2.571 178.824 176.300 -0.078 0.000 1.067 241 M CA 1.952 57.074 55.300 -0.297 0.000 1.124 241 M CB -0.519 31.941 32.600 -0.232 0.000 1.353 241 M HN 0.308 nan 8.290 nan 0.000 0.410 242 A N 0.266 123.055 122.820 -0.051 0.000 1.908 242 A HA -0.168 4.158 4.320 0.011 0.000 0.218 242 A C 2.060 179.640 177.584 -0.008 0.000 1.181 242 A CA 1.624 53.655 52.037 -0.010 0.000 0.627 242 A CB -0.559 18.438 19.000 -0.004 0.000 0.818 242 A HN 0.426 nan 8.150 nan 0.000 0.445 243 E N -0.197 119.987 120.200 -0.028 0.000 2.107 243 E HA -0.065 4.292 4.350 0.011 0.000 0.191 243 E C 2.337 178.931 176.600 -0.011 0.000 0.982 243 E CA 1.087 57.477 56.400 -0.016 0.000 0.809 243 E CB -0.566 29.123 29.700 -0.018 0.000 0.756 243 E HN 0.583 nan 8.360 nan 0.000 0.459 244 A N 1.678 124.487 122.820 -0.019 0.000 1.933 244 A HA -0.188 4.138 4.320 0.011 0.000 0.218 244 A C 2.089 179.695 177.584 0.035 0.000 1.175 244 A CA 1.277 53.331 52.037 0.029 0.000 0.628 244 A CB -0.232 18.858 19.000 0.151 0.000 0.814 244 A HN 0.037 nan 8.150 nan 0.000 0.444 245 E N -0.345 119.883 120.200 0.048 0.000 2.047 245 E HA -0.174 4.182 4.350 0.011 0.000 0.191 245 E C 2.209 178.814 176.600 0.008 0.000 0.987 245 E CA 1.173 57.589 56.400 0.025 0.000 0.799 245 E CB -0.349 29.373 29.700 0.038 0.000 0.752 245 E HN 0.688 nan 8.360 nan 0.000 0.449 246 R N 0.407 120.914 120.500 0.010 0.000 2.081 246 R HA -0.054 4.293 4.340 0.011 0.000 0.235 246 R C 2.171 178.475 176.300 0.005 0.000 1.131 246 R CA 1.091 57.196 56.100 0.008 0.000 0.960 246 R CB -0.170 30.137 30.300 0.011 0.000 0.856 246 R HN 0.135 nan 8.270 nan 0.000 0.436 247 L N 0.808 122.034 121.223 0.005 0.000 2.592 247 L HA 0.150 4.496 4.340 0.011 0.000 0.227 247 L C 0.072 176.938 176.870 -0.006 0.000 1.127 247 L CA 0.133 54.977 54.840 0.006 0.000 0.884 247 L CB 0.097 42.165 42.059 0.015 0.000 1.065 247 L HN 0.179 nan 8.230 nan 0.000 0.457 248 K N 1.349 121.738 120.400 -0.019 0.000 3.393 248 K HA -0.158 4.169 4.320 0.011 0.000 0.272 248 K C -0.734 175.830 176.600 -0.060 0.000 1.004 248 K CA 0.426 56.685 56.287 -0.046 0.000 0.764 248 K CB -1.578 30.893 32.500 -0.048 0.000 1.373 248 K HN 0.284 nan 8.250 nan 0.000 0.458 249 L N -0.039 121.155 121.223 -0.050 0.000 2.334 249 L HA 0.527 4.874 4.340 0.011 0.000 0.273 249 L C 1.189 178.007 176.870 -0.086 0.000 1.013 249 L CA -0.864 53.945 54.840 -0.051 0.000 0.816 249 L CB 1.738 43.788 42.059 -0.016 0.000 1.278 249 L HN 0.267 nan 8.230 nan 0.000 0.431 250 G N 0.629 109.368 108.800 -0.103 0.000 2.503 250 G HA2 0.406 4.373 3.960 0.011 0.000 0.257 250 G HA3 0.406 4.373 3.960 0.011 0.000 0.257 250 G C -1.337 173.546 174.900 -0.029 0.000 1.214 250 G CA 0.023 45.029 45.100 -0.157 0.000 0.839 250 G HN 0.569 nan 8.290 nan 0.000 0.559 251 Y N -1.099 119.175 120.300 -0.043 0.000 2.562 251 Y HA 0.776 5.332 4.550 0.010 0.000 0.345 251 Y C -0.967 175.004 175.900 0.118 0.000 1.045 251 Y CA -2.383 55.732 58.100 0.025 0.000 1.028 251 Y CB 1.405 39.829 38.460 -0.060 0.000 1.297 251 Y HN 0.431 nan 8.280 nan 0.000 0.463 252 I N 2.435 123.321 120.570 0.526 0.000 2.534 252 I HA 0.561 4.737 4.170 0.011 0.000 0.286 252 I C 0.190 176.507 176.117 0.333 0.000 1.094 252 I CA -1.013 60.495 61.300 0.346 0.000 1.055 252 I CB 2.152 40.288 38.000 0.227 0.000 1.225 252 I HN 1.033 nan 8.210 nan 0.000 0.435 253 G N 5.106 113.964 108.800 0.097 0.000 2.476 253 G HA2 0.219 4.185 3.960 0.011 0.000 0.269 253 G HA3 0.219 4.185 3.960 0.011 0.000 0.269 253 G C -1.454 173.476 174.900 0.050 0.000 1.195 253 G CA -0.285 44.669 45.100 -0.244 0.000 0.843 253 G HN 0.641 nan 8.290 nan 0.000 0.545 254 W N 2.048 123.363 121.300 0.023 0.000 2.475 254 W HA 0.581 5.250 4.660 0.014 0.000 0.317 254 W C -0.249 176.465 176.519 0.325 0.000 1.046 254 W CA -0.784 56.654 57.345 0.156 0.000 1.215 254 W CB 1.813 31.395 29.460 0.203 0.000 1.335 254 W HN 0.734 nan 8.180 nan 0.000 0.471 255 S N 4.409 120.054 115.700 -0.092 0.000 2.638 255 S HA 0.267 4.744 4.470 0.011 0.000 0.274 255 S C 0.361 174.799 174.600 -0.270 0.000 1.157 255 S CA -0.844 57.018 58.200 -0.563 0.000 0.826 255 S CB 1.585 63.854 63.200 -1.552 0.000 1.139 255 S HN 0.760 nan 8.310 nan 0.000 0.474 256 W N 1.503 122.561 121.300 -0.404 0.000 2.315 256 W HA 0.035 4.698 4.660 0.005 0.000 0.323 256 W C 0.589 176.812 176.519 -0.494 0.000 1.233 256 W CA 2.090 59.232 57.345 -0.339 0.000 1.267 256 W CB -0.328 29.013 29.460 -0.199 0.000 1.160 256 W HN 0.794 nan 8.180 nan 0.000 0.474 257 S N -3.152 112.123 115.700 -0.708 0.000 2.643 257 S HA 0.409 4.886 4.470 0.011 0.000 0.266 257 S C -0.164 173.901 174.600 -0.891 0.000 1.130 257 S CA 0.275 57.818 58.200 -1.096 0.000 0.817 257 S CB 0.721 62.781 63.200 -1.899 0.000 1.107 257 S HN 0.838 nan 8.310 nan 0.000 0.471 258 G N 1.797 110.195 108.800 -0.671 0.000 2.136 258 G HA2 -0.200 3.766 3.960 0.011 0.000 0.242 258 G HA3 -0.200 3.766 3.960 0.011 0.000 0.242 258 G C -0.177 174.772 174.900 0.082 0.000 0.989 258 G CA 0.136 45.092 45.100 -0.241 0.000 0.682 258 G HN 0.650 nan 8.290 nan 0.000 0.522 259 N N 0.759 119.453 118.700 -0.009 0.000 2.492 259 N HA 0.447 5.194 4.740 0.011 0.000 0.260 259 N C 0.925 176.479 175.510 0.073 0.000 1.215 259 N CA 1.284 54.383 53.050 0.082 0.000 0.923 259 N CB 1.205 39.714 38.487 0.036 0.000 1.092 259 N HN 0.538 nan 8.380 nan 0.000 0.448 260 G N -0.762 108.074 108.800 0.059 0.000 3.252 260 G HA2 0.464 4.430 3.960 0.011 0.000 0.181 260 G HA3 0.464 4.430 3.960 0.011 0.000 0.181 260 G C 0.245 175.142 174.900 -0.005 0.000 1.187 260 G CA -0.016 45.102 45.100 0.029 0.000 0.886 260 G HN 0.635 nan 8.290 nan 0.000 0.615 261 G N -0.999 107.792 108.800 -0.016 0.000 2.450 261 G HA2 0.225 4.192 3.960 0.011 0.000 0.302 261 G HA3 0.225 4.192 3.960 0.011 0.000 0.302 261 G C 1.555 176.439 174.900 -0.025 0.000 0.957 261 G CA 1.674 46.759 45.100 -0.026 0.000 1.005 261 G HN 2.450 nan 8.290 nan 0.000 0.514 262 G N -2.679 106.120 108.800 -0.001 0.000 2.268 262 G HA2 -0.124 3.843 3.960 0.011 0.000 0.240 262 G HA3 -0.124 3.843 3.960 0.011 0.000 0.240 262 G C 1.184 176.113 174.900 0.049 0.000 1.010 262 G CA 1.245 46.362 45.100 0.029 0.000 0.618 262 G HN 2.200 nan 8.290 nan 0.000 0.516 263 V N -1.949 117.912 119.914 -0.088 0.000 3.140 263 V HA 0.791 4.918 4.120 0.011 0.000 0.379 263 V C 1.615 177.446 176.094 -0.438 0.000 1.296 263 V CA 1.421 63.480 62.300 -0.402 0.000 1.351 263 V CB -0.545 31.032 31.823 -0.409 0.000 1.311 263 V HN 0.903 nan 8.190 nan 0.000 0.508 264 E N 1.126 121.250 120.200 -0.127 0.000 2.267 264 E HA -0.228 4.128 4.350 0.011 0.000 0.197 264 E C 1.555 178.152 176.600 -0.005 0.000 0.998 264 E CA 1.686 58.069 56.400 -0.029 0.000 0.830 264 E CB -1.044 28.698 29.700 0.070 0.000 0.751 264 E HN 1.176 nan 8.360 nan 0.000 0.491 265 Y N -1.390 118.949 120.300 0.065 0.000 2.583 265 Y HA 0.349 4.906 4.550 0.011 0.000 0.293 265 Y C 1.789 177.775 175.900 0.144 0.000 1.157 265 Y CA 0.265 58.428 58.100 0.106 0.000 1.315 265 Y CB -0.218 38.285 38.460 0.073 0.000 1.021 265 Y HN 0.147 nan 8.280 nan 0.000 0.536 266 L N 0.461 121.494 121.223 -0.317 0.000 2.591 266 L HA 0.086 4.433 4.340 0.011 0.000 0.228 266 L C -0.107 176.902 176.870 0.231 0.000 1.133 266 L CA 0.007 54.819 54.840 -0.047 0.000 0.880 266 L CB -0.324 41.705 42.059 -0.050 0.000 1.033 266 L HN 0.098 nan 8.230 nan 0.000 0.450 267 D N 0.227 120.657 120.400 0.049 0.000 2.425 267 D HA 0.054 4.701 4.640 0.011 0.000 0.247 267 D C 0.973 177.183 176.300 -0.150 0.000 1.147 267 D CA 0.408 54.322 54.000 -0.143 0.000 0.879 267 D CB 1.450 42.083 40.800 -0.278 0.000 1.179 267 D HN 0.059 nan 8.370 nan 0.000 0.456 268 M N 1.083 120.461 119.600 -0.370 0.000 2.394 268 M HA 0.007 4.493 4.480 0.011 0.000 0.266 268 M C 0.555 176.444 176.300 -0.686 0.000 1.098 268 M CA 0.519 55.522 55.300 -0.496 0.000 1.149 268 M CB 0.432 32.755 32.600 -0.461 0.000 1.369 268 M HN 0.287 nan 8.290 nan 0.000 0.450 269 V N -3.244 116.103 119.914 -0.946 0.000 2.914 269 V HA 0.466 4.592 4.120 0.011 0.000 0.314 269 V C -1.378 174.214 176.094 -0.838 0.000 1.084 269 V CA -1.301 60.427 62.300 -0.954 0.000 0.963 269 V CB 1.091 32.279 31.823 -1.058 0.000 1.025 269 V HN 0.067 nan 8.190 nan 0.000 0.432 270 Y N 2.677 122.750 120.300 -0.378 0.000 2.335 270 Y HA 0.433 4.988 4.550 0.008 0.000 0.331 270 Y C 1.319 177.052 175.900 -0.278 0.000 1.094 270 Y CA -0.270 57.661 58.100 -0.281 0.000 1.253 270 Y CB 0.272 38.637 38.460 -0.159 0.000 1.203 270 Y HN 0.873 nan 8.280 nan 0.000 0.508 271 N N 3.728 122.370 118.700 -0.097 0.000 2.707 271 N HA -0.288 4.458 4.740 0.011 0.000 0.253 271 N C -0.289 175.206 175.510 -0.025 0.000 0.998 271 N CA 1.259 54.290 53.050 -0.030 0.000 0.751 271 N CB -1.391 37.136 38.487 0.067 0.000 0.920 271 N HN 0.870 nan 8.380 nan 0.000 0.539 272 F N -2.365 117.362 119.950 -0.372 0.000 3.069 272 F HA -0.272 4.260 4.527 0.008 0.000 0.285 272 F C 0.711 176.411 175.800 -0.167 0.000 0.827 272 F CA 1.125 58.895 58.000 -0.383 0.000 1.108 272 F CB -1.069 37.502 39.000 -0.715 0.000 1.252 272 F HN 0.169 nan 8.300 nan 0.000 0.483 273 D N 0.760 121.122 120.400 -0.063 0.000 2.411 273 D HA 0.362 5.008 4.640 0.011 0.000 0.225 273 D C 1.388 177.677 176.300 -0.017 0.000 1.156 273 D CA 0.561 54.569 54.000 0.014 0.000 0.874 273 D CB 1.007 41.817 40.800 0.016 0.000 1.034 273 D HN 0.196 nan 8.370 nan 0.000 0.502 274 G N 3.216 112.099 108.800 0.137 0.000 2.501 274 G HA2 -0.229 3.738 3.960 0.011 0.000 0.220 274 G HA3 -0.229 3.738 3.960 0.011 0.000 0.220 274 G C 0.933 175.971 174.900 0.229 0.000 1.114 274 G CA 0.327 45.591 45.100 0.273 0.000 0.757 274 G HN 0.499 nan 8.290 nan 0.000 0.559 275 D N -0.762 119.705 120.400 0.111 0.000 2.369 275 D HA 0.015 4.661 4.640 0.011 0.000 0.211 275 D C 0.524 176.845 176.300 0.035 0.000 1.077 275 D CA -0.059 53.995 54.000 0.091 0.000 0.842 275 D CB 0.155 40.988 40.800 0.055 0.000 0.947 275 D HN 0.360 nan 8.370 nan 0.000 0.509 276 N N 1.221 119.913 118.700 -0.013 0.000 3.194 276 N HA 0.174 4.920 4.740 0.011 0.000 0.271 276 N C -0.506 174.943 175.510 -0.102 0.000 1.308 276 N CA -0.241 52.809 53.050 0.001 0.000 1.042 276 N CB 0.398 38.926 38.487 0.068 0.000 1.310 276 N HN -0.071 nan 8.380 nan 0.000 0.502 277 L N 1.788 122.931 121.223 -0.133 0.000 2.416 277 L HA 0.119 4.465 4.340 0.011 0.000 0.272 277 L C 1.168 177.902 176.870 -0.227 0.000 1.161 277 L CA -0.246 54.448 54.840 -0.244 0.000 0.845 277 L CB 0.884 42.850 42.059 -0.154 0.000 1.119 277 L HN 0.447 nan 8.230 nan 0.000 0.464 278 S N 2.510 117.939 115.700 -0.452 0.000 2.681 278 S HA 0.369 4.845 4.470 0.011 0.000 0.270 278 S C -1.923 172.617 174.600 -0.100 0.000 1.209 278 S CA -1.209 56.782 58.200 -0.348 0.000 0.988 278 S CB 1.134 63.997 63.200 -0.561 0.000 1.006 278 S HN 0.396 nan 8.310 nan 0.000 0.558 279 P HA -0.064 nan 4.420 nan 0.000 0.217 279 P C 1.264 178.581 177.300 0.029 0.000 1.150 279 P CA 1.016 64.125 63.100 0.015 0.000 0.832 279 P CB -0.100 31.610 31.700 0.018 0.000 0.787 280 W N 0.710 121.857 121.300 -0.255 0.000 2.381 280 W HA -0.117 4.550 4.660 0.012 0.000 0.301 280 W C 1.989 178.410 176.519 -0.163 0.000 1.205 280 W CA 1.159 58.333 57.345 -0.285 0.000 1.285 280 W CB -0.806 28.488 29.460 -0.276 0.000 1.133 280 W HN -0.074 nan 8.180 nan 0.000 0.521 281 G N 0.723 109.377 108.800 -0.243 0.000 2.440 281 G HA2 -0.304 3.663 3.960 0.011 0.000 0.218 281 G HA3 -0.304 3.663 3.960 0.011 0.000 0.218 281 G C 1.347 176.212 174.900 -0.058 0.000 1.154 281 G CA 1.056 45.998 45.100 -0.264 0.000 0.767 281 G HN 0.254 nan 8.290 nan 0.000 0.552 282 E N 0.247 120.445 120.200 -0.002 0.000 2.106 282 E HA -0.113 4.244 4.350 0.011 0.000 0.192 282 E C 2.566 179.225 176.600 0.098 0.000 0.984 282 E CA 0.891 57.367 56.400 0.128 0.000 0.806 282 E CB -0.100 29.656 29.700 0.094 0.000 0.750 282 E HN 0.347 nan 8.360 nan 0.000 0.458 283 R N 1.372 121.891 120.500 0.032 0.000 2.062 283 R HA -0.027 4.320 4.340 0.011 0.000 0.231 283 R C 2.233 178.506 176.300 -0.046 0.000 1.136 283 R CA 1.107 57.237 56.100 0.049 0.000 0.948 283 R CB -0.798 29.590 30.300 0.147 0.000 0.845 283 R HN 0.188 nan 8.270 nan 0.000 0.430 284 I N -0.471 119.930 120.570 -0.282 0.000 2.353 284 I HA -0.162 4.014 4.170 0.011 0.000 0.248 284 I C 1.095 176.932 176.117 -0.467 0.000 1.119 284 I CA 1.114 62.127 61.300 -0.477 0.000 1.417 284 I CB 0.040 37.410 38.000 -1.049 0.000 1.078 284 I HN 0.163 nan 8.210 nan 0.000 0.421 285 F N -0.466 119.275 119.950 -0.349 0.000 2.220 285 F HA -0.075 4.461 4.527 0.015 0.000 0.290 285 F C 1.619 177.062 175.800 -0.594 0.000 1.080 285 F CA 1.234 58.909 58.000 -0.542 0.000 1.318 285 F CB -0.414 38.060 39.000 -0.876 0.000 1.063 285 F HN -0.011 nan 8.300 nan 0.000 0.498 286 Y N -0.626 119.767 120.300 0.155 0.000 2.444 286 Y HA 0.376 4.932 4.550 0.010 0.000 0.249 286 Y C 1.492 177.433 175.900 0.068 0.000 1.134 286 Y CA -0.480 57.682 58.100 0.104 0.000 1.261 286 Y CB -0.726 37.783 38.460 0.082 0.000 1.143 286 Y HN -0.124 nan 8.280 nan 0.000 0.523 287 G N 0.830 109.715 108.800 0.140 0.000 2.563 287 G HA2 0.338 4.305 3.960 0.011 0.000 0.283 287 G HA3 0.338 4.305 3.960 0.011 0.000 0.283 287 G C -2.569 172.385 174.900 0.089 0.000 1.309 287 G CA -1.404 43.760 45.100 0.108 0.000 1.022 287 G HN -0.135 nan 8.290 nan 0.000 0.501 288 P HA 0.062 nan 4.420 nan 0.000 0.262 288 P C -0.026 177.312 177.300 0.063 0.000 1.182 288 P CA 0.141 63.280 63.100 0.064 0.000 0.761 288 P CB 0.319 32.051 31.700 0.053 0.000 0.795 289 N N -0.295 118.446 118.700 0.068 0.000 2.741 289 N HA -0.136 4.611 4.740 0.011 0.000 0.251 289 N C 0.643 176.237 175.510 0.140 0.000 1.112 289 N CA 1.387 54.489 53.050 0.087 0.000 0.750 289 N CB -1.586 36.945 38.487 0.072 0.000 1.119 289 N HN 0.632 nan 8.380 nan 0.000 0.561 290 G N 0.161 109.025 108.800 0.106 0.000 2.580 290 G HA2 0.508 4.475 3.960 0.011 0.000 0.278 290 G HA3 0.508 4.475 3.960 0.011 0.000 0.278 290 G C 1.458 176.399 174.900 0.068 0.000 1.212 290 G CA -0.353 44.801 45.100 0.091 0.000 0.939 290 G HN 0.127 nan 8.290 nan 0.000 0.513 291 I N 0.734 121.300 120.570 -0.008 0.000 2.179 291 I HA -0.239 3.938 4.170 0.011 0.000 0.242 291 I C 3.131 179.250 176.117 0.003 0.000 1.088 291 I CA 1.645 62.918 61.300 -0.045 0.000 1.357 291 I CB -0.236 37.675 38.000 -0.148 0.000 1.051 291 I HN 0.521 nan 8.210 nan 0.000 0.409 292 A N 0.575 123.399 122.820 0.008 0.000 1.972 292 A HA -0.215 4.112 4.320 0.011 0.000 0.219 292 A C 2.410 180.036 177.584 0.071 0.000 1.169 292 A CA 2.247 54.312 52.037 0.046 0.000 0.635 292 A CB -0.670 18.343 19.000 0.022 0.000 0.810 292 A HN 0.553 nan 8.150 nan 0.000 0.446 293 S N -1.569 114.171 115.700 0.067 0.000 2.524 293 S HA -0.021 4.455 4.470 0.011 0.000 0.216 293 S C 1.504 176.125 174.600 0.035 0.000 0.987 293 S CA 1.275 59.514 58.200 0.065 0.000 0.909 293 S CB -0.409 62.838 63.200 0.079 0.000 0.781 293 S HN 0.744 nan 8.310 nan 0.000 0.521 294 T N -1.589 112.971 114.554 0.011 0.000 2.955 294 T HA 0.583 4.940 4.350 0.011 0.000 0.251 294 T C 0.700 175.364 174.700 -0.060 0.000 1.002 294 T CA 0.284 62.372 62.100 -0.021 0.000 0.970 294 T CB -0.158 68.693 68.868 -0.028 0.000 1.091 294 T HN 0.479 nan 8.240 nan 0.000 0.495 295 A N 2.050 124.832 122.820 -0.064 0.000 2.407 295 A HA 0.610 4.937 4.320 0.011 0.000 0.248 295 A C -0.022 177.546 177.584 -0.027 0.000 1.082 295 A CA -0.354 51.632 52.037 -0.085 0.000 0.785 295 A CB 0.336 19.297 19.000 -0.066 0.000 1.020 295 A HN 0.280 nan 8.150 nan 0.000 0.489 296 K N 1.627 122.015 120.400 -0.021 0.000 2.397 296 K HA 0.261 4.587 4.320 0.011 0.000 0.253 296 K C -0.402 176.285 176.600 0.146 0.000 0.932 296 K CA -0.473 55.844 56.287 0.051 0.000 0.795 296 K CB 2.108 34.636 32.500 0.046 0.000 1.159 296 K HN 0.944 nan 8.250 nan 0.000 0.424 297 E N 1.670 121.972 120.200 0.169 0.000 2.415 297 E HA 0.153 4.510 4.350 0.011 0.000 0.262 297 E C -0.459 176.346 176.600 0.342 0.000 1.038 297 E CA -0.269 56.284 56.400 0.255 0.000 0.921 297 E CB 0.746 30.552 29.700 0.177 0.000 0.950 297 E HN 0.598 nan 8.360 nan 0.000 0.438 298 A N 2.982 126.044 122.820 0.403 0.000 2.498 298 A HA 0.074 4.400 4.320 0.011 0.000 0.239 298 A C 1.131 178.769 177.584 0.091 0.000 1.068 298 A CA 0.154 52.253 52.037 0.103 0.000 0.766 298 A CB 0.457 19.280 19.000 -0.294 0.000 1.003 298 A HN 0.746 nan 8.150 nan 0.000 0.497 299 V N 1.708 121.617 119.914 -0.009 0.000 3.217 299 V HA -0.080 4.046 4.120 0.011 0.000 0.264 299 V C 1.719 177.759 176.094 -0.089 0.000 1.135 299 V CA 1.674 63.975 62.300 0.002 0.000 1.142 299 V CB -1.101 30.731 31.823 0.015 0.000 0.754 299 V HN 0.793 nan 8.190 nan 0.000 0.484 300 I N 0.045 120.449 120.570 -0.277 0.000 2.423 300 I HA -0.129 4.047 4.170 0.011 0.000 0.254 300 I C 1.947 177.864 176.117 -0.333 0.000 1.151 300 I CA 1.841 62.899 61.300 -0.403 0.000 1.421 300 I CB -0.231 37.337 38.000 -0.720 0.000 1.079 300 I HN 0.290 nan 8.210 nan 0.000 0.431 301 F N 0.569 120.537 119.950 0.029 0.000 2.615 301 F HA 0.265 4.800 4.527 0.013 0.000 0.297 301 F C 1.817 177.640 175.800 0.038 0.000 1.124 301 F CA 0.339 58.377 58.000 0.062 0.000 1.451 301 F CB -1.288 37.748 39.000 0.060 0.000 1.103 301 F HN 0.030 nan 8.300 nan 0.000 0.569 302 G N 0.000 108.894 108.800 0.157 0.000 5.446 302 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 302 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 302 G CA 0.000 45.161 45.100 0.101 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925