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 2c9d_1_F DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.299 176.300 -0.001 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 15 A N 0.833 123.652 122.820 -0.002 0.000 2.887 15 A HA -0.250 4.069 4.320 -0.001 0.000 0.257 15 A C 1.593 179.179 177.584 0.003 0.000 1.372 15 A CA 1.930 53.967 52.037 0.001 0.000 0.879 15 A CB -2.796 16.206 19.000 0.004 0.000 1.082 15 A HN 1.089 nan 8.150 nan 0.000 0.703 16 S N -1.472 114.229 115.700 0.001 0.000 2.507 16 S HA 0.223 4.692 4.470 -0.001 0.000 0.235 16 S C 1.622 176.224 174.600 0.004 0.000 0.988 16 S CA 1.492 59.693 58.200 0.003 0.000 0.944 16 S CB -0.377 62.823 63.200 0.000 0.000 0.762 16 S HN 1.785 nan 8.310 nan 0.000 0.526 17 G N 0.460 109.261 108.800 0.002 0.000 3.020 17 G HA2 0.353 4.312 3.960 -0.001 0.000 0.217 17 G HA3 0.353 4.312 3.960 -0.001 0.000 0.217 17 G C 0.204 175.109 174.900 0.008 0.000 1.144 17 G CA -0.165 44.936 45.100 0.002 0.000 0.760 17 G HN 0.403 nan 8.290 nan 0.000 0.548 18 V N 1.100 121.022 119.914 0.013 0.000 2.686 18 V HA 0.256 4.375 4.120 -0.001 0.000 0.295 18 V C 0.268 176.386 176.094 0.039 0.000 1.055 18 V CA -0.280 62.034 62.300 0.024 0.000 1.050 18 V CB 1.164 33.000 31.823 0.022 0.000 0.984 18 V HN 0.223 nan 8.190 nan 0.000 0.482 19 R N 3.868 124.403 120.500 0.058 0.000 2.215 19 R HA 0.467 4.807 4.340 -0.001 0.000 0.337 19 R C -0.932 175.474 176.300 0.176 0.000 1.010 19 R CA -0.634 55.531 56.100 0.108 0.000 0.871 19 R CB 0.990 31.332 30.300 0.069 0.000 1.134 19 R HN 0.458 nan 8.270 nan 0.000 0.477 20 L N 2.342 123.647 121.223 0.136 0.000 2.322 20 L HA 0.698 5.037 4.340 -0.001 0.000 0.279 20 L C -0.825 176.009 176.870 -0.060 0.000 1.036 20 L CA -0.286 54.583 54.840 0.048 0.000 0.807 20 L CB 1.748 43.817 42.059 0.016 0.000 1.226 20 L HN 0.689 nan 8.230 nan 0.000 0.433 21 A N 5.635 128.309 122.820 -0.243 0.000 2.414 21 A HA 0.840 5.159 4.320 -0.001 0.000 0.306 21 A C -1.198 176.268 177.584 -0.198 0.000 1.054 21 A CA -0.469 51.324 52.037 -0.407 0.000 0.724 21 A CB 1.051 19.476 19.000 -0.958 0.000 1.267 21 A HN 0.632 nan 8.150 nan 0.000 0.418 22 I N 1.785 122.271 120.570 -0.139 0.000 2.447 22 I HA 0.466 4.635 4.170 -0.001 0.000 0.287 22 I C -0.761 175.322 176.117 -0.057 0.000 1.023 22 I CA -0.919 60.337 61.300 -0.074 0.000 1.083 22 I CB 2.042 40.017 38.000 -0.042 0.000 1.245 22 I HN 0.415 nan 8.210 nan 0.000 0.434 23 V N 6.430 126.319 119.914 -0.041 0.000 2.409 23 V HA 0.906 5.026 4.120 -0.001 0.000 0.291 23 V C -0.559 175.532 176.094 -0.004 0.000 1.020 23 V CA -0.040 62.247 62.300 -0.022 0.000 0.848 23 V CB 1.394 33.203 31.823 -0.022 0.000 0.990 23 V HN 0.813 nan 8.190 nan 0.000 0.430 24 A N 4.674 127.499 122.820 0.009 0.000 2.393 24 A HA 0.800 5.119 4.320 -0.001 0.000 0.306 24 A C -0.216 177.392 177.584 0.040 0.000 1.050 24 A CA -0.358 51.694 52.037 0.024 0.000 0.724 24 A CB 1.998 21.013 19.000 0.025 0.000 1.248 24 A HN 1.102 nan 8.150 nan 0.000 0.424 25 S N 0.525 116.259 115.700 0.057 0.000 2.603 25 S HA 0.415 4.885 4.470 -0.001 0.000 0.268 25 S C 1.020 175.686 174.600 0.110 0.000 1.317 25 S CA 0.184 58.435 58.200 0.085 0.000 1.012 25 S CB 0.768 64.024 63.200 0.094 0.000 0.926 25 S HN 0.741 nan 8.310 nan 0.000 0.539 26 S N 1.877 117.658 115.700 0.135 0.000 2.506 26 S HA 0.143 4.612 4.470 -0.001 0.000 0.219 26 S C 0.182 174.858 174.600 0.126 0.000 1.031 26 S CA -0.586 57.679 58.200 0.108 0.000 0.911 26 S CB -0.120 63.119 63.200 0.066 0.000 0.812 26 S HN 0.815 nan 8.310 nan 0.000 0.497 27 W N 5.165 126.446 121.300 -0.031 0.000 2.493 27 W HA -0.089 4.571 4.660 0.000 0.000 0.337 27 W C -0.251 176.227 176.519 -0.069 0.000 1.234 27 W CA 1.218 58.493 57.345 -0.116 0.000 1.286 27 W CB -0.287 29.101 29.460 -0.121 0.000 1.188 27 W HN 0.477 nan 8.180 nan 0.000 0.564 28 H N 2.525 121.619 119.070 0.039 0.000 2.905 28 H HA -0.148 4.407 4.556 -0.001 0.000 0.331 28 H C 1.182 176.537 175.328 0.046 0.000 1.078 28 H CA 0.917 56.998 56.048 0.055 0.000 1.084 28 H CB -1.538 28.312 29.762 0.146 0.000 1.617 28 H HN 0.680 nan 8.280 nan 0.000 0.383 29 G N 1.663 110.512 108.800 0.081 0.000 2.402 29 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 29 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 29 G C 1.657 176.592 174.900 0.057 0.000 1.162 29 G CA 0.848 45.980 45.100 0.052 0.000 0.777 29 G HN 0.456 nan 8.290 nan 0.000 0.539 30 K N -0.112 120.322 120.400 0.055 0.000 2.032 30 K HA -0.015 4.304 4.320 -0.001 0.000 0.209 30 K C 2.507 179.134 176.600 0.045 0.000 1.048 30 K CA 1.159 57.470 56.287 0.040 0.000 0.927 30 K CB -0.255 32.263 32.500 0.031 0.000 0.712 30 K HN 0.351 nan 8.250 nan 0.000 0.441 31 I N 0.572 121.178 120.570 0.060 0.000 2.286 31 I HA -0.353 3.816 4.170 -0.001 0.000 0.248 31 I C 2.760 178.913 176.117 0.060 0.000 1.115 31 I CA 0.796 62.128 61.300 0.054 0.000 1.392 31 I CB -0.378 37.656 38.000 0.056 0.000 1.065 31 I HN 0.425 nan 8.210 nan 0.000 0.418 32 C N 1.362 120.709 119.300 0.079 0.000 2.398 32 C HA -0.234 4.226 4.460 -0.001 0.000 0.276 32 C C 2.528 177.545 174.990 0.045 0.000 1.222 32 C CA 1.613 60.673 59.018 0.069 0.000 1.746 32 C CB -0.997 26.791 27.740 0.080 0.000 2.039 32 C HN 0.491 nan 8.230 nan 0.000 0.470 33 D N 0.547 120.971 120.400 0.039 0.000 2.123 33 D HA -0.080 4.560 4.640 -0.001 0.000 0.196 33 D C 2.461 178.774 176.300 0.023 0.000 0.992 33 D CA 1.828 55.844 54.000 0.027 0.000 0.833 33 D CB -0.555 40.258 40.800 0.022 0.000 0.954 33 D HN 0.672 nan 8.370 nan 0.000 0.455 34 A N 0.824 123.658 122.820 0.024 0.000 1.858 34 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 34 A C 2.461 180.056 177.584 0.019 0.000 1.190 34 A CA 1.061 53.110 52.037 0.019 0.000 0.617 34 A CB -0.946 18.066 19.000 0.019 0.000 0.827 34 A HN 0.205 nan 8.150 nan 0.000 0.443 35 L N -1.187 120.050 121.223 0.024 0.000 2.013 35 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 35 L C 2.581 179.461 176.870 0.018 0.000 1.073 35 L CA 1.429 56.282 54.840 0.023 0.000 0.753 35 L CB -0.572 41.505 42.059 0.031 0.000 0.890 35 L HN 0.445 nan 8.230 nan 0.000 0.432 36 L N 0.107 121.341 121.223 0.019 0.000 2.083 36 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 36 L C 2.000 178.877 176.870 0.011 0.000 1.083 36 L CA 1.948 56.797 54.840 0.014 0.000 0.752 36 L CB -0.555 41.514 42.059 0.016 0.000 0.899 36 L HN 0.248 nan 8.230 nan 0.000 0.433 37 D N -1.322 119.086 120.400 0.012 0.000 2.144 37 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 37 D C 2.183 178.488 176.300 0.008 0.000 0.978 37 D CA 1.268 55.274 54.000 0.010 0.000 0.833 37 D CB -0.265 40.541 40.800 0.010 0.000 0.961 37 D HN 0.371 nan 8.370 nan 0.000 0.470 38 G N 0.109 108.914 108.800 0.009 0.000 2.418 38 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 38 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 38 G C 1.713 176.617 174.900 0.006 0.000 1.158 38 G CA 1.043 46.147 45.100 0.007 0.000 0.771 38 G HN 0.410 nan 8.290 nan 0.000 0.545 39 A N 0.956 123.779 122.820 0.005 0.000 1.883 39 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 39 A C 2.450 180.035 177.584 0.002 0.000 1.186 39 A CA 1.733 53.772 52.037 0.003 0.000 0.624 39 A CB -0.424 18.577 19.000 0.001 0.000 0.822 39 A HN 0.366 nan 8.150 nan 0.000 0.444 40 R N -0.345 120.157 120.500 0.003 0.000 2.096 40 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 40 R C 2.248 178.551 176.300 0.004 0.000 1.127 40 R CA 1.660 57.762 56.100 0.004 0.000 0.968 40 R CB -0.277 30.026 30.300 0.005 0.000 0.861 40 R HN 0.517 nan 8.270 nan 0.000 0.440 41 K N 0.193 120.595 120.400 0.005 0.000 2.002 41 K HA -0.090 4.229 4.320 -0.001 0.000 0.209 41 K C 2.089 178.691 176.600 0.004 0.000 1.048 41 K CA 1.342 57.632 56.287 0.004 0.000 0.930 41 K CB -0.156 32.347 32.500 0.005 0.000 0.714 41 K HN -0.032 nan 8.250 nan 0.000 0.438 42 V N 1.514 121.430 119.914 0.004 0.000 2.332 42 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 42 V C 2.330 178.426 176.094 0.004 0.000 1.055 42 V CA 2.035 64.337 62.300 0.004 0.000 1.038 42 V CB -0.737 31.088 31.823 0.003 0.000 0.651 42 V HN 0.389 nan 8.190 nan 0.000 0.450 43 A N 0.097 122.920 122.820 0.004 0.000 1.873 43 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 43 A C 2.437 180.025 177.584 0.006 0.000 1.193 43 A CA 2.472 54.513 52.037 0.005 0.000 0.629 43 A CB -0.911 18.092 19.000 0.005 0.000 0.826 43 A HN 0.600 nan 8.150 nan 0.000 0.447 44 A N -0.736 122.088 122.820 0.006 0.000 1.930 44 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 44 A C 2.430 180.017 177.584 0.005 0.000 1.175 44 A CA 1.861 53.901 52.037 0.006 0.000 0.627 44 A CB -1.399 17.604 19.000 0.005 0.000 0.815 44 A HN 0.795 nan 8.150 nan 0.000 0.443 45 G N -1.134 107.668 108.800 0.004 0.000 2.442 45 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 45 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 45 G C 1.329 176.231 174.900 0.003 0.000 1.141 45 G CA 1.336 46.438 45.100 0.003 0.000 0.763 45 G HN 0.513 nan 8.290 nan 0.000 0.554 46 C N 0.671 119.973 119.300 0.004 0.000 2.613 46 C HA 0.497 4.957 4.460 -0.001 0.000 0.273 46 C C 2.095 177.088 174.990 0.004 0.000 1.304 46 C CA 0.139 59.159 59.018 0.004 0.000 1.702 46 C CB -1.137 26.605 27.740 0.004 0.000 1.792 46 C HN 0.847 nan 8.230 nan 0.000 0.588 47 G N -0.048 108.755 108.800 0.004 0.000 2.157 47 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.239 47 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.239 47 G C -0.263 174.641 174.900 0.007 0.000 0.982 47 G CA -0.328 44.775 45.100 0.005 0.000 0.650 47 G HN 0.342 nan 8.290 nan 0.000 0.527 48 L N 2.094 123.322 121.223 0.009 0.000 2.287 48 L HA 0.457 4.797 4.340 -0.001 0.000 0.280 48 L C 0.843 177.720 176.870 0.012 0.000 1.055 48 L CA -0.502 54.346 54.840 0.012 0.000 0.863 48 L CB 1.108 43.176 42.059 0.015 0.000 1.245 48 L HN 0.111 nan 8.230 nan 0.000 0.432 49 D N 0.882 121.289 120.400 0.012 0.000 2.289 49 D HA -0.035 4.604 4.640 -0.001 0.000 0.207 49 D C 0.166 176.474 176.300 0.012 0.000 0.966 49 D CA 0.948 54.955 54.000 0.010 0.000 0.868 49 D CB 0.873 41.678 40.800 0.009 0.000 0.943 49 D HN 0.433 nan 8.370 nan 0.000 0.514 50 D N 1.050 121.460 120.400 0.017 0.000 2.429 50 D HA 0.189 4.828 4.640 -0.001 0.000 0.255 50 D C -2.554 173.763 176.300 0.028 0.000 1.257 50 D CA -1.244 52.768 54.000 0.020 0.000 0.890 50 D CB 1.554 42.365 40.800 0.019 0.000 1.267 50 D HN -0.106 nan 8.370 nan 0.000 0.521 51 P HA 0.293 nan 4.420 nan 0.000 0.278 51 P C -0.369 176.944 177.300 0.021 0.000 1.258 51 P CA -0.361 62.754 63.100 0.025 0.000 0.811 51 P CB 0.711 32.413 31.700 0.004 0.000 1.063 52 T N 0.822 115.388 114.554 0.019 0.000 2.752 52 T HA 0.270 4.620 4.350 -0.001 0.000 0.295 52 T C 0.012 174.686 174.700 -0.042 0.000 0.923 52 T CA -0.142 61.963 62.100 0.009 0.000 1.112 52 T CB -0.118 68.778 68.868 0.047 0.000 0.884 52 T HN 0.077 nan 8.240 nan 0.000 0.525 53 V N 5.063 124.969 119.914 -0.014 0.000 2.417 53 V HA 0.527 4.646 4.120 -0.001 0.000 0.291 53 V C -0.142 175.947 176.094 -0.008 0.000 1.024 53 V CA -0.676 61.614 62.300 -0.017 0.000 0.861 53 V CB 1.837 33.656 31.823 -0.005 0.000 0.985 53 V HN 0.646 nan 8.190 nan 0.000 0.436 54 V N 5.617 125.523 119.914 -0.012 0.000 2.638 54 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 54 V C -0.349 175.747 176.094 0.005 0.000 1.052 54 V CA -0.907 61.392 62.300 -0.002 0.000 0.885 54 V CB 2.278 34.099 31.823 -0.004 0.000 0.999 54 V HN 0.752 nan 8.190 nan 0.000 0.424 55 R N 2.744 123.252 120.500 0.013 0.000 2.474 55 R HA 0.793 5.132 4.340 -0.001 0.000 0.295 55 R C -0.557 175.758 176.300 0.026 0.000 0.980 55 R CA -0.413 55.699 56.100 0.021 0.000 0.934 55 R CB 2.009 32.323 30.300 0.023 0.000 1.101 55 R HN 0.663 nan 8.270 nan 0.000 0.469 56 V N -0.659 119.276 119.914 0.035 0.000 3.126 56 V HA 0.416 4.535 4.120 -0.001 0.000 0.314 56 V C 0.729 176.864 176.094 0.068 0.000 1.138 56 V CA -0.913 61.413 62.300 0.043 0.000 1.034 56 V CB 1.667 33.510 31.823 0.033 0.000 1.075 56 V HN 0.484 nan 8.190 nan 0.000 0.442 57 L N 1.350 122.622 121.223 0.081 0.000 2.209 57 L HA 0.598 4.937 4.340 -0.001 0.000 0.207 57 L C 1.169 178.161 176.870 0.203 0.000 1.094 57 L CA 2.019 56.940 54.840 0.134 0.000 0.790 57 L CB -0.307 41.829 42.059 0.128 0.000 0.932 57 L HN 1.083 nan 8.230 nan 0.000 0.447 58 G N -3.594 105.271 108.800 0.110 0.000 2.694 58 G HA2 0.502 4.461 3.960 -0.001 0.000 0.290 58 G HA3 0.502 4.461 3.960 -0.001 0.000 0.290 58 G C 0.290 175.181 174.900 -0.016 0.000 1.386 58 G CA 0.000 45.120 45.100 0.032 0.000 0.872 58 G HN -0.013 nan 8.290 nan 0.000 0.475 59 A N 0.149 122.925 122.820 -0.073 0.000 1.930 59 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 59 A C 2.228 179.773 177.584 -0.064 0.000 1.175 59 A CA 1.224 53.224 52.037 -0.061 0.000 0.627 59 A CB -0.390 18.559 19.000 -0.086 0.000 0.815 59 A HN 0.536 nan 8.150 nan 0.000 0.443 60 I N 0.049 120.569 120.570 -0.084 0.000 2.335 60 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 60 I C 1.785 177.878 176.117 -0.039 0.000 1.129 60 I CA 1.554 62.813 61.300 -0.067 0.000 1.402 60 I CB -1.341 36.616 38.000 -0.071 0.000 1.069 60 I HN 0.348 nan 8.210 nan 0.000 0.424 61 E N 0.372 120.556 120.200 -0.026 0.000 2.502 61 E HA 0.040 4.389 4.350 -0.001 0.000 0.194 61 E C 2.142 178.738 176.600 -0.007 0.000 1.062 61 E CA 0.119 56.513 56.400 -0.009 0.000 0.867 61 E CB -0.067 29.636 29.700 0.005 0.000 0.888 61 E HN 0.454 nan 8.360 nan 0.000 0.510 62 I N 1.058 121.620 120.570 -0.013 0.000 2.163 62 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 62 I C -0.762 175.348 176.117 -0.011 0.000 1.081 62 I CA 0.977 62.271 61.300 -0.010 0.000 1.353 62 I CB -1.201 36.792 38.000 -0.013 0.000 1.054 62 I HN 0.101 nan 8.210 nan 0.000 0.407 63 P HA -0.175 nan 4.420 nan 0.000 0.215 63 P C 1.986 179.281 177.300 -0.008 0.000 1.153 63 P CA 1.189 64.280 63.100 -0.014 0.000 0.853 63 P CB -0.014 31.675 31.700 -0.019 0.000 0.788 64 V N -0.516 119.395 119.914 -0.006 0.000 2.626 64 V HA -0.150 3.969 4.120 -0.001 0.000 0.252 64 V C 1.983 178.079 176.094 0.003 0.000 1.067 64 V CA 1.716 64.015 62.300 -0.002 0.000 1.081 64 V CB -0.667 31.155 31.823 -0.002 0.000 0.686 64 V HN -0.088 nan 8.190 nan 0.000 0.468 65 V N -0.021 119.895 119.914 0.002 0.000 2.878 65 V HA 0.060 4.179 4.120 -0.001 0.000 0.250 65 V C 2.646 178.742 176.094 0.004 0.000 1.075 65 V CA 1.298 63.601 62.300 0.005 0.000 1.096 65 V CB -0.549 31.277 31.823 0.005 0.000 0.724 65 V HN 0.572 nan 8.190 nan 0.000 0.467 66 A N -0.315 122.504 122.820 -0.001 0.000 1.930 66 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 66 A C 2.229 179.819 177.584 0.010 0.000 1.175 66 A CA 1.866 53.901 52.037 -0.003 0.000 0.627 66 A CB -0.458 18.537 19.000 -0.008 0.000 0.815 66 A HN 0.558 nan 8.150 nan 0.000 0.443 67 Q N -0.519 119.287 119.800 0.010 0.000 2.077 67 Q HA -0.295 4.044 4.340 -0.001 0.000 0.206 67 Q C 2.038 178.054 176.000 0.025 0.000 0.989 67 Q CA 2.218 58.030 55.803 0.015 0.000 0.853 67 Q CB -0.168 28.575 28.738 0.009 0.000 0.907 67 Q HN 0.675 nan 8.270 nan 0.000 0.418 68 E N 0.225 120.441 120.200 0.027 0.000 2.077 68 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 68 E C 1.954 178.593 176.600 0.066 0.000 0.989 68 E CA 1.219 57.641 56.400 0.037 0.000 0.800 68 E CB -0.264 29.454 29.700 0.031 0.000 0.746 68 E HN 0.473 nan 8.360 nan 0.000 0.452 69 L N -0.141 121.125 121.223 0.072 0.000 2.201 69 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 69 L C 2.399 179.397 176.870 0.213 0.000 1.105 69 L CA 0.858 55.782 54.840 0.139 0.000 0.775 69 L CB -0.511 41.553 42.059 0.008 0.000 0.913 69 L HN 0.192 nan 8.230 nan 0.000 0.440 70 A N 0.286 123.170 122.820 0.106 0.000 2.067 70 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 70 A C 2.260 179.890 177.584 0.078 0.000 1.158 70 A CA 0.947 53.038 52.037 0.091 0.000 0.661 70 A CB -0.387 18.642 19.000 0.047 0.000 0.801 70 A HN 0.364 nan 8.150 nan 0.000 0.452 71 R N -0.340 120.199 120.500 0.064 0.000 2.307 71 R HA -0.018 4.321 4.340 -0.001 0.000 0.199 71 R C 0.556 176.854 176.300 -0.004 0.000 1.000 71 R CA 1.191 57.308 56.100 0.028 0.000 1.023 71 R CB -0.280 30.032 30.300 0.020 0.000 0.908 71 R HN 0.924 nan 8.270 nan 0.000 0.473 72 N N -1.211 117.476 118.700 -0.021 0.000 2.381 72 N HA 0.048 4.787 4.740 -0.001 0.000 0.257 72 N C -0.975 174.278 175.510 -0.428 0.000 1.409 72 N CA -0.466 52.474 53.050 -0.183 0.000 0.836 72 N CB 0.434 38.797 38.487 -0.207 0.000 1.384 72 N HN 0.026 nan 8.380 nan 0.000 0.490 73 H N -1.105 117.968 119.070 0.004 0.000 2.928 73 H HA 0.344 4.899 4.556 -0.003 0.000 0.371 73 H C -0.435 174.896 175.328 0.005 0.000 1.186 73 H CA -0.883 55.168 56.048 0.005 0.000 1.134 73 H CB 1.708 31.472 29.762 0.005 0.000 1.824 73 H HN 0.012 nan 8.280 nan 0.000 0.554 74 D N 0.301 120.782 120.400 0.135 0.000 2.346 74 D HA 0.272 4.911 4.640 -0.001 0.000 0.206 74 D C -0.043 176.296 176.300 0.064 0.000 1.001 74 D CA 0.627 54.672 54.000 0.074 0.000 0.871 74 D CB 0.694 41.525 40.800 0.051 0.000 0.943 74 D HN 0.501 nan 8.370 nan 0.000 0.518 75 A N 0.227 123.092 122.820 0.074 0.000 2.540 75 A HA 0.533 4.852 4.320 -0.001 0.000 0.297 75 A C -1.268 176.318 177.584 0.002 0.000 1.056 75 A CA -0.595 51.462 52.037 0.033 0.000 0.700 75 A CB 1.537 20.550 19.000 0.022 0.000 1.280 75 A HN -0.114 nan 8.150 nan 0.000 0.398 76 V N 1.520 121.426 119.914 -0.013 0.000 2.540 76 V HA 0.635 4.755 4.120 -0.001 0.000 0.302 76 V C -0.417 175.657 176.094 -0.033 0.000 1.035 76 V CA -0.723 61.549 62.300 -0.046 0.000 0.873 76 V CB 1.652 33.451 31.823 -0.040 0.000 0.992 76 V HN 0.730 nan 8.190 nan 0.000 0.428 77 V N 3.487 123.376 119.914 -0.042 0.000 2.417 77 V HA 0.781 4.900 4.120 -0.001 0.000 0.291 77 V C 0.391 176.470 176.094 -0.024 0.000 1.024 77 V CA -0.425 61.859 62.300 -0.026 0.000 0.861 77 V CB 1.696 33.507 31.823 -0.020 0.000 0.985 77 V HN 1.040 nan 8.190 nan 0.000 0.436 78 A N 6.708 129.519 122.820 -0.015 0.000 2.276 78 A HA 0.902 5.221 4.320 -0.001 0.000 0.316 78 A C -0.843 176.741 177.584 0.000 0.000 1.229 78 A CA -0.416 51.615 52.037 -0.009 0.000 0.851 78 A CB 0.530 19.524 19.000 -0.011 0.000 1.165 78 A HN 0.795 nan 8.150 nan 0.000 0.513 79 L N 2.173 123.400 121.223 0.008 0.000 2.386 79 L HA 0.876 5.215 4.340 -0.001 0.000 0.271 79 L C 0.436 177.326 176.870 0.034 0.000 0.993 79 L CA -0.374 54.478 54.840 0.020 0.000 0.819 79 L CB 2.538 44.609 42.059 0.020 0.000 1.294 79 L HN 0.983 nan 8.230 nan 0.000 0.414 80 G N 1.270 110.098 108.800 0.046 0.000 2.356 80 G HA2 0.539 4.498 3.960 -0.001 0.000 0.294 80 G HA3 0.539 4.498 3.960 -0.001 0.000 0.294 80 G C -2.160 172.793 174.900 0.090 0.000 1.423 80 G CA -0.508 44.636 45.100 0.073 0.000 0.806 80 G HN 0.306 nan 8.290 nan 0.000 0.527 81 V N -0.185 119.813 119.914 0.140 0.000 2.623 81 V HA 0.663 4.782 4.120 -0.001 0.000 0.304 81 V C -0.420 175.804 176.094 0.216 0.000 1.054 81 V CA -0.775 61.624 62.300 0.166 0.000 0.882 81 V CB 1.590 33.523 31.823 0.183 0.000 1.002 81 V HN 0.786 nan 8.190 nan 0.000 0.424 82 V N 5.983 126.010 119.914 0.189 0.000 2.378 82 V HA 0.554 4.673 4.120 -0.001 0.000 0.288 82 V C -0.315 176.011 176.094 0.388 0.000 1.016 82 V CA -0.364 62.080 62.300 0.240 0.000 0.840 82 V CB 1.705 33.585 31.823 0.096 0.000 0.994 82 V HN 0.725 nan 8.190 nan 0.000 0.431 83 I N 4.360 125.139 120.570 0.348 0.000 2.404 83 I HA 0.494 4.663 4.170 -0.001 0.000 0.293 83 I C 0.539 176.722 176.117 0.110 0.000 0.992 83 I CA -0.572 60.831 61.300 0.172 0.000 1.149 83 I CB 1.576 39.629 38.000 0.088 0.000 1.315 83 I HN 0.575 nan 8.210 nan 0.000 0.446 84 R N 3.822 124.113 120.500 -0.348 0.000 2.623 84 R HA 0.329 4.668 4.340 -0.001 0.000 0.271 84 R C 0.267 176.505 176.300 -0.103 0.000 1.043 84 R CA 0.294 56.102 56.100 -0.488 0.000 1.083 84 R CB 0.726 30.481 30.300 -0.909 0.000 0.974 84 R HN 0.882 nan 8.270 nan 0.000 0.436 85 G N 1.300 110.111 108.800 0.018 0.000 3.194 85 G HA2 0.079 4.038 3.960 -0.001 0.000 0.160 85 G HA3 0.079 4.038 3.960 -0.001 0.000 0.160 85 G C -0.177 174.742 174.900 0.032 0.000 1.267 85 G CA -0.271 44.861 45.100 0.054 0.000 0.962 85 G HN 0.647 nan 8.290 nan 0.000 0.612 86 Q N -0.511 119.321 119.800 0.053 0.000 2.247 86 Q HA 0.196 4.535 4.340 -0.001 0.000 0.211 86 Q C 0.464 176.501 176.000 0.061 0.000 0.861 86 Q CA 0.188 56.016 55.803 0.042 0.000 0.949 86 Q CB 0.954 29.712 28.738 0.033 0.000 1.115 86 Q HN 0.556 nan 8.270 nan 0.000 0.507 87 T N -3.252 111.359 114.554 0.095 0.000 2.942 87 T HA 0.384 4.733 4.350 -0.001 0.000 0.289 87 T C -2.351 172.453 174.700 0.172 0.000 1.044 87 T CA -2.128 60.047 62.100 0.124 0.000 1.023 87 T CB 1.446 70.391 68.868 0.128 0.000 1.123 87 T HN -0.264 nan 8.240 nan 0.000 0.512 88 P HA 0.071 nan 4.420 nan 0.000 0.244 88 P C 0.832 178.288 177.300 0.260 0.000 1.211 88 P CA 0.464 63.675 63.100 0.185 0.000 0.760 88 P CB -0.273 31.548 31.700 0.202 0.000 0.961 89 H N -0.974 118.223 119.070 0.212 0.000 2.352 89 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 89 H C 1.673 177.098 175.328 0.161 0.000 1.097 89 H CA 1.477 57.658 56.048 0.223 0.000 1.311 89 H CB -0.708 29.136 29.762 0.138 0.000 1.377 89 H HN 0.073 nan 8.280 nan 0.000 0.504 90 F N 1.325 121.319 119.950 0.073 0.000 2.115 90 F HA -0.279 4.248 4.527 0.001 0.000 0.300 90 F C 1.830 177.559 175.800 -0.119 0.000 1.092 90 F CA 2.058 60.047 58.000 -0.019 0.000 1.245 90 F CB -0.348 38.654 39.000 0.002 0.000 0.995 90 F HN 0.193 nan 8.300 nan 0.000 0.481 91 D N -0.803 119.487 120.400 -0.183 0.000 2.182 91 D HA -0.210 4.429 4.640 -0.001 0.000 0.201 91 D C 1.941 177.898 176.300 -0.571 0.000 0.986 91 D CA 1.659 55.398 54.000 -0.436 0.000 0.847 91 D CB -0.475 40.018 40.800 -0.511 0.000 0.942 91 D HN 0.428 nan 8.370 nan 0.000 0.467 92 Y N -0.233 119.908 120.300 -0.265 0.000 2.448 92 Y HA 0.032 4.581 4.550 -0.002 0.000 0.289 92 Y C 2.361 178.066 175.900 -0.325 0.000 1.114 92 Y CA 0.013 57.950 58.100 -0.273 0.000 1.235 92 Y CB -0.344 37.959 38.460 -0.262 0.000 1.045 92 Y HN -0.179 nan 8.280 nan 0.000 0.554 93 V N -1.462 118.273 119.914 -0.298 0.000 2.307 93 V HA -0.311 3.808 4.120 -0.001 0.000 0.245 93 V C 2.237 178.163 176.094 -0.279 0.000 1.045 93 V CA 1.772 63.898 62.300 -0.290 0.000 1.024 93 V CB -0.893 30.748 31.823 -0.302 0.000 0.651 93 V HN 0.490 nan 8.190 nan 0.000 0.449 94 C N -0.040 119.017 119.300 -0.406 0.000 2.425 94 C HA -0.133 4.327 4.460 -0.001 0.000 0.277 94 C C 2.516 177.373 174.990 -0.223 0.000 1.280 94 C CA 0.701 59.509 59.018 -0.351 0.000 1.744 94 C CB -1.066 26.367 27.740 -0.512 0.000 1.989 94 C HN 0.597 nan 8.230 nan 0.000 0.491 95 D N 1.043 121.319 120.400 -0.207 0.000 2.097 95 D HA -0.094 4.545 4.640 -0.001 0.000 0.195 95 D C 2.320 178.570 176.300 -0.083 0.000 0.989 95 D CA 1.778 55.704 54.000 -0.123 0.000 0.827 95 D CB -0.537 40.212 40.800 -0.085 0.000 0.966 95 D HN 0.479 nan 8.370 nan 0.000 0.456 96 A N 0.594 123.364 122.820 -0.083 0.000 1.883 96 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 96 A C 2.575 180.119 177.584 -0.067 0.000 1.186 96 A CA 1.563 53.560 52.037 -0.066 0.000 0.624 96 A CB -0.886 18.071 19.000 -0.072 0.000 0.822 96 A HN 0.153 nan 8.150 nan 0.000 0.444 97 V N -0.153 119.710 119.914 -0.086 0.000 2.332 97 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 97 V C 2.765 178.824 176.094 -0.058 0.000 1.055 97 V CA 2.522 64.779 62.300 -0.072 0.000 1.038 97 V CB -1.336 30.437 31.823 -0.084 0.000 0.651 97 V HN 0.639 nan 8.190 nan 0.000 0.450 98 T N -0.475 114.039 114.554 -0.066 0.000 2.652 98 T HA -0.293 4.056 4.350 -0.001 0.000 0.267 98 T C 1.932 176.609 174.700 -0.038 0.000 1.039 98 T CA 1.939 64.009 62.100 -0.051 0.000 1.153 98 T CB -0.304 68.529 68.868 -0.058 0.000 0.863 98 T HN 0.553 nan 8.240 nan 0.000 0.428 99 Q N 0.188 119.965 119.800 -0.039 0.000 2.050 99 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 99 Q C 2.764 178.750 176.000 -0.024 0.000 0.980 99 Q CA 1.429 57.215 55.803 -0.028 0.000 0.840 99 Q CB -0.534 28.189 28.738 -0.026 0.000 0.898 99 Q HN 0.609 nan 8.270 nan 0.000 0.424 100 G N 1.064 109.847 108.800 -0.028 0.000 2.453 100 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 100 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 100 G C 1.421 176.310 174.900 -0.019 0.000 1.201 100 G CA 0.631 45.717 45.100 -0.023 0.000 0.784 100 G HN 0.162 nan 8.290 nan 0.000 0.545 101 L N 0.442 121.652 121.223 -0.021 0.000 2.046 101 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 101 L C 3.199 180.061 176.870 -0.013 0.000 1.077 101 L CA 1.677 56.507 54.840 -0.017 0.000 0.747 101 L CB -1.120 40.928 42.059 -0.019 0.000 0.896 101 L HN 0.198 nan 8.230 nan 0.000 0.432 102 T N -0.750 113.796 114.554 -0.015 0.000 2.720 102 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 102 T C 2.044 176.739 174.700 -0.009 0.000 1.037 102 T CA 1.348 63.442 62.100 -0.011 0.000 1.144 102 T CB -0.257 68.603 68.868 -0.013 0.000 0.864 102 T HN 0.271 nan 8.240 nan 0.000 0.444 103 R N 0.720 121.214 120.500 -0.010 0.000 2.092 103 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 103 R C 2.285 178.582 176.300 -0.004 0.000 1.119 103 R CA 1.089 57.185 56.100 -0.007 0.000 0.970 103 R CB -0.454 29.841 30.300 -0.008 0.000 0.864 103 R HN 0.285 nan 8.270 nan 0.000 0.440 104 V N 1.092 121.003 119.914 -0.005 0.000 2.307 104 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 104 V C 2.545 178.640 176.094 0.002 0.000 1.045 104 V CA 2.009 64.308 62.300 -0.001 0.000 1.024 104 V CB -0.560 31.262 31.823 -0.001 0.000 0.651 104 V HN 0.557 nan 8.190 nan 0.000 0.449 105 S N 0.432 116.132 115.700 0.001 0.000 2.370 105 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 105 S C 1.962 176.565 174.600 0.004 0.000 1.033 105 S CA 1.801 60.003 58.200 0.003 0.000 1.011 105 S CB -0.663 62.538 63.200 0.001 0.000 0.852 105 S HN 0.521 nan 8.310 nan 0.000 0.457 106 L N 0.949 122.173 121.223 0.002 0.000 2.179 106 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 106 L C 2.424 179.296 176.870 0.003 0.000 1.096 106 L CA 1.057 55.898 54.840 0.002 0.000 0.779 106 L CB -0.588 41.471 42.059 -0.000 0.000 0.922 106 L HN 0.221 nan 8.230 nan 0.000 0.443 107 D N -0.060 120.341 120.400 0.002 0.000 2.117 107 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 107 D C 2.275 178.579 176.300 0.006 0.000 0.987 107 D CA 1.847 55.849 54.000 0.003 0.000 0.829 107 D CB 0.077 40.879 40.800 0.003 0.000 0.961 107 D HN 0.309 nan 8.370 nan 0.000 0.460 108 S N -1.384 114.320 115.700 0.008 0.000 2.524 108 S HA 0.109 4.578 4.470 -0.001 0.000 0.215 108 S C 0.626 175.234 174.600 0.012 0.000 0.986 108 S CA 0.189 58.396 58.200 0.012 0.000 0.911 108 S CB 0.357 63.566 63.200 0.016 0.000 0.805 108 S HN -0.016 nan 8.310 nan 0.000 0.501 109 S N 0.973 116.680 115.700 0.010 0.000 3.706 109 S HA -0.117 4.352 4.470 -0.001 0.000 0.363 109 S C -0.167 174.442 174.600 0.015 0.000 0.999 109 S CA 0.932 59.138 58.200 0.011 0.000 1.143 109 S CB -2.352 60.854 63.200 0.010 0.000 0.902 109 S HN 0.790 nan 8.310 nan 0.000 0.476 110 T N 2.609 117.172 114.554 0.016 0.000 2.881 110 T HA 0.518 4.867 4.350 -0.001 0.000 0.290 110 T C -2.841 171.868 174.700 0.015 0.000 1.000 110 T CA -1.453 60.659 62.100 0.020 0.000 0.978 110 T CB 2.179 71.064 68.868 0.028 0.000 0.997 110 T HN -0.082 nan 8.240 nan 0.000 0.443 111 P HA 0.200 nan 4.420 nan 0.000 0.265 111 P C -0.649 176.655 177.300 0.006 0.000 1.222 111 P CA -0.248 62.858 63.100 0.010 0.000 0.767 111 P CB 0.275 31.982 31.700 0.010 0.000 0.801 112 I N 2.896 123.468 120.570 0.002 0.000 2.361 112 I HA 0.258 4.428 4.170 -0.001 0.000 0.282 112 I C 0.952 177.066 176.117 -0.005 0.000 1.075 112 I CA -1.004 60.294 61.300 -0.003 0.000 1.205 112 I CB 0.418 38.415 38.000 -0.005 0.000 1.406 112 I HN 0.279 nan 8.210 nan 0.000 0.481 113 A N 5.194 128.011 122.820 -0.005 0.000 2.511 113 A HA 0.069 4.388 4.320 -0.001 0.000 0.242 113 A C 0.377 177.958 177.584 -0.006 0.000 1.069 113 A CA -0.020 52.014 52.037 -0.004 0.000 0.763 113 A CB -0.140 18.858 19.000 -0.003 0.000 1.001 113 A HN 0.792 nan 8.150 nan 0.000 0.498 114 N N 1.473 120.170 118.700 -0.005 0.000 2.485 114 N HA 0.467 5.206 4.740 -0.001 0.000 0.243 114 N C 0.354 175.863 175.510 -0.000 0.000 0.987 114 N CA 0.228 53.275 53.050 -0.005 0.000 0.940 114 N CB 0.696 39.178 38.487 -0.008 0.000 1.122 114 N HN 0.637 nan 8.380 nan 0.000 0.509 115 G N 2.422 111.223 108.800 0.002 0.000 4.547 115 G HA2 0.223 4.183 3.960 -0.001 0.000 0.301 115 G HA3 0.223 4.183 3.960 -0.001 0.000 0.301 115 G C -0.627 174.282 174.900 0.014 0.000 1.240 115 G CA -0.169 44.935 45.100 0.008 0.000 0.970 115 G HN 0.415 nan 8.290 nan 0.000 0.574 116 V N 2.061 121.982 119.914 0.012 0.000 2.333 116 V HA 0.320 4.439 4.120 -0.001 0.000 0.274 116 V C 0.445 176.556 176.094 0.029 0.000 1.028 116 V CA -0.647 61.664 62.300 0.019 0.000 0.851 116 V CB 1.157 32.981 31.823 0.002 0.000 1.000 116 V HN 0.286 nan 8.190 nan 0.000 0.456 117 L N 4.986 126.237 121.223 0.046 0.000 2.456 117 L HA 0.392 4.732 4.340 -0.001 0.000 0.272 117 L C 0.613 177.538 176.870 0.091 0.000 1.189 117 L CA 0.304 55.179 54.840 0.058 0.000 0.846 117 L CB 0.989 43.081 42.059 0.056 0.000 1.111 117 L HN 0.809 nan 8.230 nan 0.000 0.475 118 T N -1.432 113.190 114.554 0.113 0.000 3.038 118 T HA 0.493 4.842 4.350 -0.001 0.000 0.344 118 T C -0.309 174.511 174.700 0.200 0.000 1.054 118 T CA -0.802 61.434 62.100 0.225 0.000 1.092 118 T CB 1.014 70.003 68.868 0.202 0.000 1.031 118 T HN 0.660 nan 8.240 nan 0.000 0.482 119 T N 0.335 114.969 114.554 0.133 0.000 2.926 119 T HA 0.547 4.897 4.350 -0.001 0.000 0.289 119 T C 0.594 175.197 174.700 -0.162 0.000 1.054 119 T CA -0.934 61.163 62.100 -0.005 0.000 1.015 119 T CB 1.719 70.581 68.868 -0.010 0.000 1.167 119 T HN 0.205 nan 8.240 nan 0.000 0.526 120 N N 0.546 119.156 118.700 -0.151 0.000 2.368 120 N HA 0.121 4.861 4.740 -0.001 0.000 0.176 120 N C 0.840 176.262 175.510 -0.147 0.000 1.021 120 N CA 1.048 53.978 53.050 -0.200 0.000 0.888 120 N CB 0.155 38.557 38.487 -0.141 0.000 0.995 120 N HN 0.949 nan 8.380 nan 0.000 0.437 121 T N -3.113 111.384 114.554 -0.096 0.000 2.887 121 T HA 0.338 4.687 4.350 -0.001 0.000 0.292 121 T C 0.772 175.431 174.700 -0.067 0.000 1.087 121 T CA -0.744 61.312 62.100 -0.073 0.000 1.009 121 T CB 2.556 71.391 68.868 -0.054 0.000 1.203 121 T HN -0.083 nan 8.240 nan 0.000 0.518 122 E N 0.017 120.177 120.200 -0.066 0.000 2.152 122 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 122 E C 1.752 178.317 176.600 -0.058 0.000 0.983 122 E CA 0.878 57.229 56.400 -0.082 0.000 0.818 122 E CB 0.036 29.684 29.700 -0.087 0.000 0.758 122 E HN 0.793 nan 8.360 nan 0.000 0.467 123 E N 0.330 120.505 120.200 -0.042 0.000 2.058 123 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 123 E C 2.169 178.753 176.600 -0.027 0.000 0.997 123 E CA 1.530 57.912 56.400 -0.030 0.000 0.801 123 E CB 0.062 29.747 29.700 -0.025 0.000 0.746 123 E HN 0.312 nan 8.360 nan 0.000 0.450 124 Q N -0.356 119.427 119.800 -0.029 0.000 2.096 124 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 124 Q C 2.164 178.155 176.000 -0.016 0.000 0.982 124 Q CA 1.461 57.251 55.803 -0.022 0.000 0.850 124 Q CB -0.180 28.542 28.738 -0.026 0.000 0.901 124 Q HN 0.284 nan 8.270 nan 0.000 0.422 125 A N 0.802 123.608 122.820 -0.023 0.000 1.877 125 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 125 A C 2.071 179.648 177.584 -0.011 0.000 1.186 125 A CA 1.093 53.121 52.037 -0.015 0.000 0.620 125 A CB -0.733 18.248 19.000 -0.032 0.000 0.822 125 A HN 0.301 nan 8.150 nan 0.000 0.443 126 L N -0.589 120.623 121.223 -0.020 0.000 2.079 126 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 126 L C 2.114 178.981 176.870 -0.006 0.000 1.081 126 L CA 1.677 56.510 54.840 -0.012 0.000 0.752 126 L CB -0.470 41.579 42.059 -0.016 0.000 0.896 126 L HN 0.352 nan 8.230 nan 0.000 0.433 127 D N -0.229 120.167 120.400 -0.007 0.000 2.363 127 D HA -0.085 4.555 4.640 -0.001 0.000 0.220 127 D C 1.737 178.036 176.300 -0.000 0.000 0.994 127 D CA 0.714 54.712 54.000 -0.004 0.000 0.890 127 D CB 0.246 41.043 40.800 -0.006 0.000 0.906 127 D HN 0.118 nan 8.370 nan 0.000 0.530 128 R N -1.046 119.455 120.500 0.002 0.000 2.543 128 R HA 0.411 4.750 4.340 -0.001 0.000 0.323 128 R C 1.037 177.343 176.300 0.009 0.000 1.002 128 R CA 0.206 56.309 56.100 0.006 0.000 1.106 128 R CB 0.994 31.299 30.300 0.008 0.000 1.280 128 R HN -0.013 nan 8.270 nan 0.000 0.549 129 A N -0.112 122.713 122.820 0.009 0.000 2.140 129 A HA 0.340 4.660 4.320 -0.001 0.000 0.209 129 A C 1.234 178.824 177.584 0.011 0.000 1.181 129 A CA 0.693 52.737 52.037 0.013 0.000 0.824 129 A CB 0.416 19.425 19.000 0.015 0.000 0.879 129 A HN 0.300 nan 8.150 nan 0.000 0.480 130 G N -0.560 108.245 108.800 0.008 0.000 2.167 130 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.194 130 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.194 130 G C -0.087 174.817 174.900 0.006 0.000 1.027 130 G CA 0.060 45.163 45.100 0.007 0.000 0.717 130 G HN 0.369 nan 8.290 nan 0.000 0.501 131 L N -0.294 120.932 121.223 0.005 0.000 2.466 131 L HA 0.377 4.717 4.340 -0.001 0.000 0.257 131 L C 0.027 176.898 176.870 0.003 0.000 1.189 131 L CA -1.794 53.048 54.840 0.004 0.000 0.813 131 L CB 0.325 42.386 42.059 0.004 0.000 1.118 131 L HN -0.077 nan 8.230 nan 0.000 0.471 132 P HA -0.208 nan 4.420 nan 0.000 0.222 132 P C 0.661 177.962 177.300 0.001 0.000 1.155 132 P CA 1.669 64.770 63.100 0.002 0.000 0.890 132 P CB -0.121 31.580 31.700 0.001 0.000 0.790 133 T N -2.138 112.416 114.554 0.000 0.000 3.266 133 T HA 0.237 4.586 4.350 -0.001 0.000 0.278 133 T C 0.455 175.155 174.700 -0.001 0.000 1.010 133 T CA -0.270 61.830 62.100 -0.000 0.000 0.909 133 T CB -0.118 68.749 68.868 -0.001 0.000 1.122 133 T HN -0.037 nan 8.240 nan 0.000 0.536 134 S N 1.296 116.996 115.700 0.000 0.000 2.601 134 S HA 0.556 5.025 4.470 -0.001 0.000 0.271 134 S C 1.640 176.240 174.600 0.000 0.000 1.305 134 S CA -0.499 57.701 58.200 0.000 0.000 1.022 134 S CB 1.222 64.423 63.200 0.002 0.000 0.940 134 S HN 0.474 nan 8.310 nan 0.000 0.525 135 A N 1.350 124.170 122.820 -0.000 0.000 2.016 135 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 135 A C 0.761 178.346 177.584 0.001 0.000 1.162 135 A CA 0.981 53.018 52.037 0.000 0.000 0.662 135 A CB -0.295 18.704 19.000 -0.001 0.000 0.812 135 A HN 0.893 nan 8.150 nan 0.000 0.450 136 E N -2.139 118.062 120.200 0.002 0.000 2.456 136 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 136 E C -1.989 174.614 176.600 0.005 0.000 1.034 136 E CA -0.864 55.538 56.400 0.003 0.000 0.846 136 E CB 0.878 30.581 29.700 0.004 0.000 1.460 136 E HN -0.132 nan 8.360 nan 0.000 0.463 137 D N 0.242 120.646 120.400 0.006 0.000 2.346 137 D HA 0.199 4.838 4.640 -0.001 0.000 0.255 137 D C -0.036 176.269 176.300 0.008 0.000 1.276 137 D CA -0.434 53.570 54.000 0.007 0.000 0.941 137 D CB 1.166 41.969 40.800 0.006 0.000 1.199 137 D HN 0.407 nan 8.370 nan 0.000 0.537 138 K N 1.269 121.674 120.400 0.010 0.000 2.147 138 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 138 K C 1.749 178.355 176.600 0.010 0.000 1.049 138 K CA 0.944 57.238 56.287 0.011 0.000 0.936 138 K CB -0.102 32.407 32.500 0.014 0.000 0.722 138 K HN 0.495 nan 8.250 nan 0.000 0.446 139 G N 1.018 109.825 108.800 0.011 0.000 2.422 139 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 139 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 139 G C 1.655 176.559 174.900 0.006 0.000 1.146 139 G CA 1.134 46.240 45.100 0.010 0.000 0.769 139 G HN 0.380 nan 8.290 nan 0.000 0.547 140 A N 0.302 123.126 122.820 0.006 0.000 1.872 140 A HA 0.022 4.341 4.320 -0.001 0.000 0.214 140 A C 2.321 179.908 177.584 0.004 0.000 1.187 140 A CA 1.756 53.796 52.037 0.005 0.000 0.614 140 A CB -0.395 18.608 19.000 0.005 0.000 0.826 140 A HN 0.406 nan 8.150 nan 0.000 0.442 141 Q N -0.371 119.432 119.800 0.005 0.000 2.096 141 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 141 Q C 2.393 178.395 176.000 0.003 0.000 0.982 141 Q CA 1.598 57.404 55.803 0.004 0.000 0.850 141 Q CB -0.431 28.310 28.738 0.005 0.000 0.901 141 Q HN 0.678 nan 8.270 nan 0.000 0.422 142 A N 0.357 123.180 122.820 0.004 0.000 1.902 142 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 142 A C 2.248 179.832 177.584 0.001 0.000 1.181 142 A CA 1.952 53.990 52.037 0.002 0.000 0.623 142 A CB -0.937 18.064 19.000 0.002 0.000 0.818 142 A HN 0.348 nan 8.150 nan 0.000 0.443 143 T N -0.276 114.279 114.554 0.001 0.000 2.777 143 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 143 T C 1.853 176.554 174.700 0.002 0.000 1.040 143 T CA 1.511 63.611 62.100 0.000 0.000 1.141 143 T CB -0.441 68.427 68.868 0.000 0.000 0.868 143 T HN 0.159 nan 8.240 nan 0.000 0.444 144 V N 1.740 121.656 119.914 0.003 0.000 2.490 144 V HA -0.169 3.950 4.120 -0.001 0.000 0.250 144 V C 2.847 178.943 176.094 0.003 0.000 1.061 144 V CA 1.614 63.916 62.300 0.003 0.000 1.064 144 V CB -1.188 30.637 31.823 0.003 0.000 0.670 144 V HN 0.533 nan 8.190 nan 0.000 0.461 145 A N -0.052 122.769 122.820 0.003 0.000 1.898 145 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 145 A C 2.431 180.017 177.584 0.004 0.000 1.181 145 A CA 1.850 53.889 52.037 0.003 0.000 0.620 145 A CB -0.699 18.302 19.000 0.002 0.000 0.819 145 A HN 0.537 nan 8.150 nan 0.000 0.442 146 A N -0.036 122.786 122.820 0.003 0.000 1.855 146 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 146 A C 2.163 179.752 177.584 0.007 0.000 1.191 146 A CA 1.486 53.525 52.037 0.004 0.000 0.613 146 A CB -0.693 18.307 19.000 0.001 0.000 0.829 146 A HN 0.456 nan 8.150 nan 0.000 0.442 147 L N -0.801 120.426 121.223 0.007 0.000 2.083 147 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 147 L C 3.065 179.939 176.870 0.008 0.000 1.083 147 L CA 1.102 55.947 54.840 0.008 0.000 0.752 147 L CB -0.602 41.461 42.059 0.007 0.000 0.899 147 L HN 0.458 nan 8.230 nan 0.000 0.433 148 A N -0.322 122.501 122.820 0.006 0.000 1.897 148 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 148 A C 2.353 179.942 177.584 0.008 0.000 1.181 148 A CA 2.069 54.109 52.037 0.006 0.000 0.620 148 A CB -0.789 18.214 19.000 0.005 0.000 0.821 148 A HN 0.376 nan 8.150 nan 0.000 0.443 149 T N 0.378 114.937 114.554 0.009 0.000 2.821 149 T HA 0.045 4.394 4.350 -0.001 0.000 0.267 149 T C 2.181 176.889 174.700 0.014 0.000 1.046 149 T CA 1.293 63.400 62.100 0.011 0.000 1.139 149 T CB -0.373 68.500 68.868 0.009 0.000 0.871 149 T HN 0.564 nan 8.240 nan 0.000 0.454 150 A N 1.466 124.294 122.820 0.014 0.000 1.902 150 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 150 A C 2.303 179.897 177.584 0.016 0.000 1.181 150 A CA 1.128 53.175 52.037 0.018 0.000 0.623 150 A CB -0.842 18.170 19.000 0.020 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.902 120.328 121.223 0.011 0.000 2.093 151 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 151 L C 2.802 179.678 176.870 0.011 0.000 1.085 151 L CA 1.742 56.586 54.840 0.006 0.000 0.755 151 L CB -0.863 41.196 42.059 0.001 0.000 0.904 151 L HN 0.361 nan 8.230 nan 0.000 0.435 152 T N 0.324 114.887 114.554 0.015 0.000 2.708 152 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 152 T C 1.977 176.697 174.700 0.033 0.000 1.037 152 T CA 1.192 63.305 62.100 0.022 0.000 1.146 152 T CB -0.223 68.656 68.868 0.017 0.000 0.865 152 T HN 0.189 nan 8.240 nan 0.000 0.435 153 L N 0.762 122.003 121.223 0.030 0.000 2.083 153 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 153 L C 2.775 179.677 176.870 0.054 0.000 1.083 153 L CA 1.303 56.164 54.840 0.036 0.000 0.752 153 L CB -0.487 41.589 42.059 0.028 0.000 0.899 153 L HN 0.184 nan 8.230 nan 0.000 0.433 154 R N 0.824 121.353 120.500 0.048 0.000 2.091 154 R HA -0.246 4.093 4.340 -0.001 0.000 0.238 154 R C 2.094 178.461 176.300 0.111 0.000 1.136 154 R CA 1.928 58.063 56.100 0.058 0.000 0.959 154 R CB -0.278 30.030 30.300 0.013 0.000 0.856 154 R HN 0.263 nan 8.270 nan 0.000 0.437 155 E N 0.088 120.343 120.200 0.092 0.000 2.076 155 E HA -0.045 4.304 4.350 -0.001 0.000 0.190 155 E C 1.917 178.702 176.600 0.307 0.000 0.979 155 E CA 1.357 57.862 56.400 0.176 0.000 0.807 155 E CB -0.209 29.534 29.700 0.071 0.000 0.761 155 E HN 0.461 nan 8.360 nan 0.000 0.454 156 L N 0.120 121.427 121.223 0.139 0.000 2.046 156 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 156 L C 1.688 178.575 176.870 0.029 0.000 1.077 156 L CA 0.894 55.776 54.840 0.071 0.000 0.747 156 L CB -0.322 41.760 42.059 0.039 0.000 0.896 156 L HN -0.003 nan 8.230 nan 0.000 0.432 157 R N -0.019 120.517 120.500 0.061 0.000 2.747 157 R HA 0.338 4.677 4.340 -0.001 0.000 0.278 157 R C 0.281 176.543 176.300 -0.064 0.000 1.153 157 R CA -0.115 55.995 56.100 0.018 0.000 1.206 157 R CB 0.150 30.480 30.300 0.051 0.000 1.161 157 R HN 0.109 nan 8.270 nan 0.000 0.589 158 A N 2.352 125.135 122.820 -0.061 0.000 2.505 158 A HA 0.112 4.432 4.320 -0.001 0.000 0.271 158 A C -0.346 177.212 177.584 -0.044 0.000 1.112 158 A CA 0.267 52.237 52.037 -0.113 0.000 0.781 158 A CB -0.525 18.446 19.000 -0.048 0.000 1.059 158 A HN 0.822 nan 8.150 nan 0.000 0.508 159 H N 0.171 119.241 119.070 0.001 0.000 3.017 159 H HA 0.746 5.301 4.556 -0.001 0.000 0.346 159 H C -0.575 174.753 175.328 0.000 0.000 1.286 159 H CA -0.227 55.821 56.048 0.000 0.000 1.120 159 H CB 1.137 30.900 29.762 0.001 0.000 1.860 159 H HN 0.669 nan 8.280 nan 0.000 0.542 160 S N 0.000 115.805 115.700 0.175 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.257 58.200 0.095 0.000 1.107 160 S CB 0.000 63.229 63.200 0.048 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517