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_B 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 0.000 176.302 176.300 0.003 0.000 2.045 14 D CA 0.000 54.001 54.000 0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 A N 2.112 124.935 122.820 0.006 0.000 2.610 15 A HA 0.313 4.632 4.320 -0.001 0.000 0.286 15 A C 1.518 179.109 177.584 0.011 0.000 1.306 15 A CA 0.396 52.438 52.037 0.009 0.000 0.942 15 A CB -0.195 18.812 19.000 0.011 0.000 1.112 15 A HN 0.436 nan 8.150 nan 0.000 0.527 16 S N -1.556 114.148 115.700 0.008 0.000 2.515 16 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 16 S C 1.509 176.115 174.600 0.009 0.000 0.987 16 S CA 1.072 59.277 58.200 0.008 0.000 0.936 16 S CB -0.149 63.055 63.200 0.005 0.000 0.766 16 S HN 0.609 nan 8.310 nan 0.000 0.528 17 G N 1.008 109.814 108.800 0.009 0.000 2.887 17 G HA2 0.298 4.257 3.960 -0.001 0.000 0.211 17 G HA3 0.298 4.257 3.960 -0.001 0.000 0.211 17 G C 0.368 175.277 174.900 0.015 0.000 1.152 17 G CA 0.340 45.445 45.100 0.009 0.000 0.769 17 G HN 0.601 nan 8.290 nan 0.000 0.541 18 V N 0.165 120.091 119.914 0.020 0.000 2.686 18 V HA 0.576 4.695 4.120 -0.001 0.000 0.295 18 V C -0.409 175.711 176.094 0.043 0.000 1.055 18 V CA -1.089 61.228 62.300 0.030 0.000 1.050 18 V CB 0.836 32.677 31.823 0.030 0.000 0.984 18 V HN 0.266 nan 8.190 nan 0.000 0.482 19 R N 5.364 125.900 120.500 0.059 0.000 2.215 19 R HA 0.584 4.923 4.340 -0.001 0.000 0.337 19 R C -0.808 175.609 176.300 0.195 0.000 1.010 19 R CA -0.547 55.617 56.100 0.107 0.000 0.871 19 R CB 1.228 31.553 30.300 0.042 0.000 1.134 19 R HN 0.740 nan 8.270 nan 0.000 0.477 20 L N 2.199 123.519 121.223 0.162 0.000 2.322 20 L HA 0.722 5.061 4.340 -0.001 0.000 0.279 20 L C -0.734 176.125 176.870 -0.019 0.000 1.036 20 L CA -0.275 54.612 54.840 0.078 0.000 0.807 20 L CB 1.680 43.758 42.059 0.032 0.000 1.226 20 L HN 0.744 nan 8.230 nan 0.000 0.433 21 A N 5.616 128.312 122.820 -0.207 0.000 2.414 21 A HA 0.826 5.145 4.320 -0.001 0.000 0.306 21 A C -1.194 176.280 177.584 -0.184 0.000 1.054 21 A CA -0.458 51.347 52.037 -0.387 0.000 0.724 21 A CB 1.049 19.523 19.000 -0.876 0.000 1.267 21 A HN 0.635 nan 8.150 nan 0.000 0.418 22 I N 1.856 122.346 120.570 -0.132 0.000 2.478 22 I HA 0.447 4.616 4.170 -0.001 0.000 0.287 22 I C -0.893 175.192 176.117 -0.055 0.000 1.042 22 I CA -0.862 60.395 61.300 -0.070 0.000 1.067 22 I CB 2.034 40.011 38.000 -0.039 0.000 1.233 22 I HN 0.417 nan 8.210 nan 0.000 0.431 23 V N 6.590 126.480 119.914 -0.040 0.000 2.444 23 V HA 0.900 5.019 4.120 -0.001 0.000 0.294 23 V C -0.606 175.485 176.094 -0.004 0.000 1.022 23 V CA -0.058 62.229 62.300 -0.021 0.000 0.850 23 V CB 1.476 33.285 31.823 -0.023 0.000 0.992 23 V HN 0.795 nan 8.190 nan 0.000 0.426 24 A N 4.977 127.802 122.820 0.009 0.000 2.393 24 A HA 0.858 5.177 4.320 -0.001 0.000 0.306 24 A C -0.078 177.530 177.584 0.041 0.000 1.050 24 A CA -0.153 51.898 52.037 0.024 0.000 0.724 24 A CB 1.844 20.858 19.000 0.024 0.000 1.248 24 A HN 1.411 nan 8.150 nan 0.000 0.424 25 S N 1.204 116.940 115.700 0.059 0.000 2.617 25 S HA 0.480 4.949 4.470 -0.001 0.000 0.269 25 S C 0.602 175.270 174.600 0.114 0.000 1.292 25 S CA 0.157 58.411 58.200 0.090 0.000 1.010 25 S CB 1.403 64.665 63.200 0.104 0.000 0.944 25 S HN 0.642 nan 8.310 nan 0.000 0.536 26 S N -0.487 115.292 115.700 0.132 0.000 2.505 26 S HA 0.149 4.618 4.470 -0.001 0.000 0.216 26 S C 0.235 174.918 174.600 0.138 0.000 1.018 26 S CA -0.630 57.635 58.200 0.108 0.000 0.911 26 S CB -0.153 63.080 63.200 0.055 0.000 0.818 26 S HN 0.772 nan 8.310 nan 0.000 0.497 27 W N 5.053 126.349 121.300 -0.008 0.000 2.435 27 W HA -0.067 4.593 4.660 -0.000 0.000 0.337 27 W C -0.177 176.328 176.519 -0.023 0.000 1.300 27 W CA 1.160 58.458 57.345 -0.078 0.000 1.298 27 W CB -0.448 28.967 29.460 -0.076 0.000 1.217 27 W HN 0.472 nan 8.180 nan 0.000 0.565 28 H N 2.686 121.878 119.070 0.204 0.000 2.905 28 H HA -0.150 4.405 4.556 -0.001 0.000 0.331 28 H C 1.222 176.603 175.328 0.087 0.000 1.078 28 H CA 0.893 57.030 56.048 0.149 0.000 1.084 28 H CB -1.537 28.352 29.762 0.210 0.000 1.617 28 H HN 0.681 nan 8.280 nan 0.000 0.383 29 G N 1.689 110.551 108.800 0.104 0.000 2.418 29 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 29 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 29 G C 1.602 176.543 174.900 0.069 0.000 1.158 29 G CA 0.922 46.062 45.100 0.067 0.000 0.771 29 G HN 0.508 nan 8.290 nan 0.000 0.545 30 K N 0.242 120.683 120.400 0.068 0.000 2.009 30 K HA -0.058 4.261 4.320 -0.001 0.000 0.210 30 K C 2.500 179.132 176.600 0.054 0.000 1.049 30 K CA 1.359 57.677 56.287 0.051 0.000 0.929 30 K CB -0.304 32.223 32.500 0.044 0.000 0.714 30 K HN 0.381 nan 8.250 nan 0.000 0.440 31 I N 1.015 121.628 120.570 0.071 0.000 2.226 31 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 31 I C 2.862 179.014 176.117 0.058 0.000 1.100 31 I CA 0.954 62.287 61.300 0.055 0.000 1.374 31 I CB -0.616 37.412 38.000 0.048 0.000 1.057 31 I HN 0.446 nan 8.210 nan 0.000 0.413 32 C N 1.695 121.043 119.300 0.080 0.000 2.413 32 C HA -0.223 4.236 4.460 -0.001 0.000 0.276 32 C C 2.545 177.562 174.990 0.045 0.000 1.236 32 C CA 1.619 60.678 59.018 0.069 0.000 1.735 32 C CB -1.028 26.762 27.740 0.084 0.000 2.031 32 C HN 0.504 nan 8.230 nan 0.000 0.474 33 D N 0.754 121.178 120.400 0.041 0.000 2.123 33 D HA -0.090 4.549 4.640 -0.001 0.000 0.196 33 D C 2.478 178.792 176.300 0.023 0.000 0.992 33 D CA 1.797 55.814 54.000 0.028 0.000 0.833 33 D CB -0.588 40.227 40.800 0.025 0.000 0.954 33 D HN 0.686 nan 8.370 nan 0.000 0.455 34 A N 1.089 123.924 122.820 0.024 0.000 1.845 34 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 34 A C 2.471 180.065 177.584 0.017 0.000 1.195 34 A CA 1.022 53.070 52.037 0.018 0.000 0.616 34 A CB -0.961 18.049 19.000 0.018 0.000 0.832 34 A HN 0.182 nan 8.150 nan 0.000 0.443 35 L N -1.108 120.127 121.223 0.021 0.000 2.013 35 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 35 L C 2.590 179.469 176.870 0.015 0.000 1.073 35 L CA 1.476 56.326 54.840 0.018 0.000 0.753 35 L CB -0.567 41.505 42.059 0.023 0.000 0.890 35 L HN 0.484 nan 8.230 nan 0.000 0.432 36 L N 0.076 121.309 121.223 0.017 0.000 2.083 36 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 36 L C 1.991 178.867 176.870 0.010 0.000 1.083 36 L CA 1.947 56.795 54.840 0.013 0.000 0.752 36 L CB -0.607 41.462 42.059 0.016 0.000 0.899 36 L HN 0.230 nan 8.230 nan 0.000 0.433 37 D N -1.028 119.379 120.400 0.012 0.000 2.144 37 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 37 D C 2.176 178.481 176.300 0.008 0.000 0.978 37 D CA 1.318 55.324 54.000 0.010 0.000 0.833 37 D CB -0.316 40.490 40.800 0.010 0.000 0.961 37 D HN 0.390 nan 8.370 nan 0.000 0.470 38 G N 0.111 108.916 108.800 0.008 0.000 2.418 38 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 38 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 38 G C 1.720 176.624 174.900 0.005 0.000 1.158 38 G CA 1.119 46.223 45.100 0.006 0.000 0.771 38 G HN 0.416 nan 8.290 nan 0.000 0.545 39 A N 0.954 123.778 122.820 0.005 0.000 1.877 39 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 39 A C 2.458 180.045 177.584 0.004 0.000 1.186 39 A CA 1.617 53.656 52.037 0.003 0.000 0.620 39 A CB -0.383 18.618 19.000 0.001 0.000 0.822 39 A HN 0.332 nan 8.150 nan 0.000 0.443 40 R N -0.245 120.257 120.500 0.005 0.000 2.115 40 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 40 R C 2.117 178.421 176.300 0.006 0.000 1.111 40 R CA 1.344 57.447 56.100 0.005 0.000 0.976 40 R CB -0.317 29.987 30.300 0.006 0.000 0.870 40 R HN 0.535 nan 8.270 nan 0.000 0.445 41 K N 0.463 120.866 120.400 0.006 0.000 2.025 41 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 41 K C 2.174 178.778 176.600 0.005 0.000 1.049 41 K CA 1.275 57.566 56.287 0.006 0.000 0.933 41 K CB -0.245 32.258 32.500 0.005 0.000 0.714 41 K HN -0.030 nan 8.250 nan 0.000 0.438 42 V N 1.762 121.679 119.914 0.005 0.000 2.324 42 V HA -0.312 3.808 4.120 -0.001 0.000 0.250 42 V C 2.447 178.545 176.094 0.006 0.000 1.060 42 V CA 2.117 64.420 62.300 0.005 0.000 1.042 42 V CB -0.811 31.014 31.823 0.005 0.000 0.650 42 V HN 0.382 nan 8.190 nan 0.000 0.450 43 A N -0.033 122.791 122.820 0.007 0.000 1.865 43 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 43 A C 2.430 180.019 177.584 0.009 0.000 1.191 43 A CA 2.449 54.491 52.037 0.008 0.000 0.623 43 A CB -0.905 18.100 19.000 0.009 0.000 0.826 43 A HN 0.609 nan 8.150 nan 0.000 0.444 44 A N -0.701 122.124 122.820 0.008 0.000 1.930 44 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 44 A C 2.424 180.012 177.584 0.007 0.000 1.175 44 A CA 1.838 53.880 52.037 0.008 0.000 0.627 44 A CB -1.391 17.614 19.000 0.007 0.000 0.815 44 A HN 0.784 nan 8.150 nan 0.000 0.443 45 G N -0.929 107.875 108.800 0.006 0.000 2.442 45 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 45 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 45 G C 1.333 176.236 174.900 0.005 0.000 1.141 45 G CA 1.370 46.474 45.100 0.005 0.000 0.763 45 G HN 0.531 nan 8.290 nan 0.000 0.554 46 C N 0.609 119.913 119.300 0.006 0.000 2.573 46 C HA 0.499 4.958 4.460 -0.001 0.000 0.273 46 C C 2.139 177.134 174.990 0.008 0.000 1.346 46 C CA 0.009 59.031 59.018 0.007 0.000 1.702 46 C CB -1.069 26.676 27.740 0.008 0.000 1.751 46 C HN 0.852 nan 8.230 nan 0.000 0.583 47 G N 0.379 109.183 108.800 0.008 0.000 2.157 47 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.239 47 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.239 47 G C -0.066 174.841 174.900 0.010 0.000 0.982 47 G CA -0.337 44.767 45.100 0.008 0.000 0.650 47 G HN 0.512 nan 8.290 nan 0.000 0.527 48 L N 1.232 122.462 121.223 0.012 0.000 2.272 48 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 48 L C 0.629 177.509 176.870 0.015 0.000 1.045 48 L CA -0.820 54.030 54.840 0.016 0.000 0.842 48 L CB 1.161 43.232 42.059 0.021 0.000 1.224 48 L HN -0.059 nan 8.230 nan 0.000 0.430 49 D N 0.725 121.133 120.400 0.014 0.000 2.289 49 D HA -0.053 4.587 4.640 -0.001 0.000 0.207 49 D C 0.403 176.712 176.300 0.015 0.000 0.966 49 D CA 1.188 55.196 54.000 0.013 0.000 0.868 49 D CB 0.467 41.273 40.800 0.011 0.000 0.943 49 D HN 0.400 nan 8.370 nan 0.000 0.514 50 D N 0.579 120.991 120.400 0.020 0.000 2.429 50 D HA 0.163 4.802 4.640 -0.001 0.000 0.255 50 D C -2.539 173.781 176.300 0.033 0.000 1.257 50 D CA -1.261 52.753 54.000 0.023 0.000 0.890 50 D CB 1.352 42.165 40.800 0.022 0.000 1.267 50 D HN -0.076 nan 8.370 nan 0.000 0.521 51 P HA 0.266 nan 4.420 nan 0.000 0.276 51 P C -0.394 176.924 177.300 0.030 0.000 1.252 51 P CA -0.322 62.798 63.100 0.035 0.000 0.802 51 P CB 0.712 32.420 31.700 0.013 0.000 1.035 52 T N 0.717 115.291 114.554 0.032 0.000 2.752 52 T HA 0.288 4.637 4.350 -0.001 0.000 0.295 52 T C 0.004 174.681 174.700 -0.039 0.000 0.923 52 T CA -0.220 61.889 62.100 0.015 0.000 1.112 52 T CB -0.024 68.875 68.868 0.052 0.000 0.884 52 T HN 0.077 nan 8.240 nan 0.000 0.525 53 V N 4.881 124.788 119.914 -0.013 0.000 2.417 53 V HA 0.537 4.657 4.120 -0.001 0.000 0.291 53 V C -0.130 175.959 176.094 -0.009 0.000 1.024 53 V CA -0.685 61.605 62.300 -0.016 0.000 0.861 53 V CB 1.763 33.584 31.823 -0.003 0.000 0.985 53 V HN 0.655 nan 8.190 nan 0.000 0.436 54 V N 5.607 125.513 119.914 -0.014 0.000 2.709 54 V HA 0.633 4.752 4.120 -0.001 0.000 0.308 54 V C -0.449 175.647 176.094 0.004 0.000 1.062 54 V CA -0.909 61.390 62.300 -0.003 0.000 0.901 54 V CB 2.385 34.205 31.823 -0.006 0.000 1.003 54 V HN 0.785 nan 8.190 nan 0.000 0.425 55 R N 2.939 123.446 120.500 0.012 0.000 2.474 55 R HA 0.796 5.135 4.340 -0.001 0.000 0.295 55 R C -0.530 175.785 176.300 0.026 0.000 0.980 55 R CA -0.465 55.647 56.100 0.020 0.000 0.934 55 R CB 1.788 32.101 30.300 0.022 0.000 1.101 55 R HN 0.632 nan 8.270 nan 0.000 0.469 56 V N -0.634 119.302 119.914 0.036 0.000 3.155 56 V HA 0.396 4.515 4.120 -0.001 0.000 0.313 56 V C 0.777 176.911 176.094 0.067 0.000 1.162 56 V CA -0.979 61.348 62.300 0.045 0.000 1.048 56 V CB 1.680 33.527 31.823 0.040 0.000 1.092 56 V HN 0.565 nan 8.190 nan 0.000 0.447 57 L N 1.177 122.448 121.223 0.080 0.000 2.162 57 L HA 0.658 4.997 4.340 -0.001 0.000 0.205 57 L C 0.895 177.886 176.870 0.201 0.000 1.086 57 L CA 2.079 56.991 54.840 0.120 0.000 0.778 57 L CB -0.299 41.825 42.059 0.108 0.000 0.928 57 L HN 1.097 nan 8.230 nan 0.000 0.446 58 G N -3.422 105.468 108.800 0.151 0.000 2.694 58 G HA2 0.491 4.450 3.960 -0.001 0.000 0.290 58 G HA3 0.491 4.450 3.960 -0.001 0.000 0.290 58 G C 0.217 175.146 174.900 0.048 0.000 1.386 58 G CA -0.103 45.074 45.100 0.129 0.000 0.872 58 G HN 0.116 nan 8.290 nan 0.000 0.475 59 A N 0.084 122.899 122.820 -0.009 0.000 1.930 59 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 59 A C 2.181 179.746 177.584 -0.032 0.000 1.175 59 A CA 1.233 53.253 52.037 -0.028 0.000 0.627 59 A CB -0.388 18.571 19.000 -0.068 0.000 0.815 59 A HN 0.536 nan 8.150 nan 0.000 0.443 60 I N -0.066 120.481 120.570 -0.039 0.000 2.454 60 I HA -0.180 3.990 4.170 -0.001 0.000 0.254 60 I C 1.770 177.883 176.117 -0.007 0.000 1.156 60 I CA 1.399 62.682 61.300 -0.028 0.000 1.433 60 I CB -1.358 36.630 38.000 -0.021 0.000 1.082 60 I HN 0.299 nan 8.210 nan 0.000 0.432 61 E N 0.615 120.820 120.200 0.007 0.000 2.482 61 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 61 E C 2.177 178.783 176.600 0.010 0.000 1.047 61 E CA 0.187 56.597 56.400 0.015 0.000 0.869 61 E CB -0.115 29.604 29.700 0.031 0.000 0.836 61 E HN 0.447 nan 8.360 nan 0.000 0.520 62 I N 0.961 121.533 120.570 0.004 0.000 2.163 62 I HA -0.177 3.993 4.170 -0.001 0.000 0.240 62 I C -0.800 175.314 176.117 -0.004 0.000 1.081 62 I CA 0.953 62.253 61.300 0.000 0.000 1.353 62 I CB -1.067 36.930 38.000 -0.004 0.000 1.054 62 I HN 0.108 nan 8.210 nan 0.000 0.407 63 P HA -0.198 nan 4.420 nan 0.000 0.215 63 P C 1.972 179.271 177.300 -0.002 0.000 1.157 63 P CA 1.306 64.401 63.100 -0.007 0.000 0.874 63 P CB -0.021 31.673 31.700 -0.010 0.000 0.790 64 V N -0.628 119.287 119.914 0.001 0.000 2.594 64 V HA -0.155 3.964 4.120 -0.001 0.000 0.253 64 V C 2.060 178.158 176.094 0.007 0.000 1.069 64 V CA 1.670 63.973 62.300 0.005 0.000 1.082 64 V CB -0.656 31.171 31.823 0.006 0.000 0.680 64 V HN -0.085 nan 8.190 nan 0.000 0.469 65 V N -0.159 119.758 119.914 0.006 0.000 2.788 65 V HA 0.030 4.150 4.120 -0.001 0.000 0.251 65 V C 2.597 178.692 176.094 0.002 0.000 1.068 65 V CA 1.351 63.655 62.300 0.006 0.000 1.090 65 V CB -0.506 31.320 31.823 0.006 0.000 0.710 65 V HN 0.569 nan 8.190 nan 0.000 0.467 66 A N -0.566 122.252 122.820 -0.003 0.000 1.968 66 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 66 A C 2.218 179.806 177.584 0.006 0.000 1.169 66 A CA 1.715 53.748 52.037 -0.007 0.000 0.638 66 A CB -0.424 18.570 19.000 -0.010 0.000 0.812 66 A HN 0.547 nan 8.150 nan 0.000 0.446 67 Q N -0.515 119.291 119.800 0.009 0.000 2.061 67 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 67 Q C 2.036 178.051 176.000 0.023 0.000 0.984 67 Q CA 2.079 57.890 55.803 0.014 0.000 0.846 67 Q CB -0.125 28.619 28.738 0.010 0.000 0.902 67 Q HN 0.683 nan 8.270 nan 0.000 0.421 68 E N 0.332 120.547 120.200 0.024 0.000 2.072 68 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 68 E C 1.906 178.541 176.600 0.059 0.000 0.985 68 E CA 1.038 57.458 56.400 0.034 0.000 0.801 68 E CB -0.318 29.399 29.700 0.029 0.000 0.750 68 E HN 0.442 nan 8.360 nan 0.000 0.452 69 L N -0.055 121.201 121.223 0.056 0.000 2.201 69 L HA -0.047 4.292 4.340 -0.001 0.000 0.212 69 L C 2.323 179.294 176.870 0.169 0.000 1.105 69 L CA 0.951 55.849 54.840 0.096 0.000 0.775 69 L CB -0.383 41.657 42.059 -0.032 0.000 0.913 69 L HN 0.225 nan 8.230 nan 0.000 0.440 70 A N -0.248 122.626 122.820 0.090 0.000 2.119 70 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 70 A C 2.203 179.835 177.584 0.079 0.000 1.153 70 A CA 0.788 52.876 52.037 0.085 0.000 0.692 70 A CB -0.386 18.640 19.000 0.044 0.000 0.799 70 A HN 0.327 nan 8.150 nan 0.000 0.458 71 R N -0.817 119.726 120.500 0.071 0.000 2.323 71 R HA 0.060 4.400 4.340 -0.001 0.000 0.198 71 R C 1.001 177.312 176.300 0.017 0.000 0.988 71 R CA 1.026 57.149 56.100 0.039 0.000 1.041 71 R CB -0.181 30.137 30.300 0.030 0.000 0.926 71 R HN 0.679 nan 8.270 nan 0.000 0.476 72 N N -0.664 118.051 118.700 0.024 0.000 2.110 72 N HA 0.026 4.766 4.740 -0.001 0.000 0.230 72 N C -1.118 174.177 175.510 -0.358 0.000 1.353 72 N CA -0.102 52.870 53.050 -0.130 0.000 0.807 72 N CB 0.591 38.984 38.487 -0.157 0.000 1.244 72 N HN 0.088 nan 8.380 nan 0.000 0.504 73 H N -1.074 118.000 119.070 0.006 0.000 2.928 73 H HA 0.287 4.841 4.556 -0.002 0.000 0.371 73 H C -0.447 174.884 175.328 0.006 0.000 1.186 73 H CA -0.638 55.413 56.048 0.006 0.000 1.134 73 H CB 1.514 31.280 29.762 0.006 0.000 1.824 73 H HN -0.041 nan 8.280 nan 0.000 0.554 74 D N 0.283 120.763 120.400 0.134 0.000 2.354 74 D HA 0.283 4.922 4.640 -0.001 0.000 0.209 74 D C -0.040 176.300 176.300 0.066 0.000 1.015 74 D CA 0.547 54.592 54.000 0.075 0.000 0.867 74 D CB 0.773 41.604 40.800 0.051 0.000 0.933 74 D HN 0.481 nan 8.370 nan 0.000 0.520 75 A N 0.388 123.255 122.820 0.079 0.000 2.540 75 A HA 0.529 4.848 4.320 -0.001 0.000 0.297 75 A C -1.209 176.380 177.584 0.009 0.000 1.056 75 A CA -0.589 51.471 52.037 0.038 0.000 0.700 75 A CB 1.629 20.646 19.000 0.028 0.000 1.280 75 A HN -0.102 nan 8.150 nan 0.000 0.398 76 V N 1.526 121.434 119.914 -0.010 0.000 2.604 76 V HA 0.632 4.751 4.120 -0.001 0.000 0.305 76 V C -0.414 175.662 176.094 -0.031 0.000 1.043 76 V CA -0.712 61.562 62.300 -0.043 0.000 0.888 76 V CB 1.690 33.487 31.823 -0.044 0.000 0.995 76 V HN 0.727 nan 8.190 nan 0.000 0.429 77 V N 3.439 123.330 119.914 -0.039 0.000 2.384 77 V HA 0.780 4.899 4.120 -0.001 0.000 0.287 77 V C 0.373 176.453 176.094 -0.024 0.000 1.020 77 V CA -0.434 61.851 62.300 -0.025 0.000 0.850 77 V CB 1.660 33.471 31.823 -0.020 0.000 0.987 77 V HN 1.034 nan 8.190 nan 0.000 0.436 78 A N 6.715 129.525 122.820 -0.016 0.000 2.288 78 A HA 0.909 5.229 4.320 -0.001 0.000 0.320 78 A C -0.851 176.730 177.584 -0.004 0.000 1.217 78 A CA -0.425 51.605 52.037 -0.011 0.000 0.840 78 A CB 0.557 19.549 19.000 -0.013 0.000 1.179 78 A HN 0.796 nan 8.150 nan 0.000 0.504 79 L N 2.159 123.384 121.223 0.004 0.000 2.386 79 L HA 0.881 5.221 4.340 -0.001 0.000 0.271 79 L C 0.416 177.302 176.870 0.027 0.000 0.993 79 L CA -0.388 54.460 54.840 0.013 0.000 0.819 79 L CB 2.528 44.596 42.059 0.015 0.000 1.294 79 L HN 0.987 nan 8.230 nan 0.000 0.414 80 G N 1.269 110.089 108.800 0.034 0.000 2.356 80 G HA2 0.529 4.489 3.960 -0.001 0.000 0.294 80 G HA3 0.529 4.489 3.960 -0.001 0.000 0.294 80 G C -2.180 172.754 174.900 0.057 0.000 1.423 80 G CA -0.515 44.619 45.100 0.057 0.000 0.806 80 G HN 0.303 nan 8.290 nan 0.000 0.527 81 V N -0.179 119.793 119.914 0.096 0.000 2.577 81 V HA 0.669 4.788 4.120 -0.001 0.000 0.303 81 V C -0.449 175.708 176.094 0.106 0.000 1.042 81 V CA -0.766 61.582 62.300 0.081 0.000 0.872 81 V CB 1.638 33.492 31.823 0.052 0.000 0.998 81 V HN 0.753 nan 8.190 nan 0.000 0.423 82 V N 6.178 126.134 119.914 0.070 0.000 2.407 82 V HA 0.541 4.660 4.120 -0.001 0.000 0.291 82 V C -0.328 175.894 176.094 0.214 0.000 1.018 82 V CA -0.312 62.047 62.300 0.098 0.000 0.842 82 V CB 1.702 33.527 31.823 0.003 0.000 0.996 82 V HN 0.718 nan 8.190 nan 0.000 0.426 83 I N 4.541 125.214 120.570 0.171 0.000 2.404 83 I HA 0.496 4.666 4.170 -0.001 0.000 0.293 83 I C 0.564 176.667 176.117 -0.023 0.000 0.992 83 I CA -0.592 60.736 61.300 0.047 0.000 1.149 83 I CB 1.512 39.489 38.000 -0.038 0.000 1.315 83 I HN 0.525 nan 8.210 nan 0.000 0.446 84 R N 3.592 123.797 120.500 -0.492 0.000 2.623 84 R HA 0.290 4.629 4.340 -0.001 0.000 0.271 84 R C 0.242 176.405 176.300 -0.228 0.000 1.043 84 R CA 0.320 55.983 56.100 -0.728 0.000 1.083 84 R CB 0.738 30.326 30.300 -1.186 0.000 0.974 84 R HN 0.908 nan 8.270 nan 0.000 0.436 85 G N 1.033 109.781 108.800 -0.086 0.000 3.194 85 G HA2 0.012 3.972 3.960 -0.001 0.000 0.160 85 G HA3 0.012 3.972 3.960 -0.001 0.000 0.160 85 G C -0.025 174.869 174.900 -0.011 0.000 1.267 85 G CA -0.158 44.942 45.100 -0.001 0.000 0.962 85 G HN 0.558 nan 8.290 nan 0.000 0.612 86 Q N -0.640 119.177 119.800 0.029 0.000 2.319 86 Q HA 0.240 4.580 4.340 -0.001 0.000 0.209 86 Q C 0.886 176.911 176.000 0.042 0.000 0.884 86 Q CA 0.349 56.166 55.803 0.023 0.000 0.938 86 Q CB 0.418 29.172 28.738 0.027 0.000 1.098 86 Q HN 0.645 nan 8.270 nan 0.000 0.517 87 T N -3.325 111.274 114.554 0.074 0.000 2.942 87 T HA 0.460 4.810 4.350 -0.001 0.000 0.289 87 T C -2.088 172.687 174.700 0.125 0.000 1.044 87 T CA -1.862 60.298 62.100 0.100 0.000 1.023 87 T CB 1.294 70.234 68.868 0.120 0.000 1.123 87 T HN -0.113 nan 8.240 nan 0.000 0.512 88 P HA -0.009 nan 4.420 nan 0.000 0.252 88 P C 0.997 178.350 177.300 0.088 0.000 1.265 88 P CA 0.424 63.571 63.100 0.078 0.000 0.775 88 P CB -0.372 31.389 31.700 0.102 0.000 1.128 89 H N -0.611 118.530 119.070 0.118 0.000 2.353 89 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 89 H C 1.649 177.019 175.328 0.071 0.000 1.090 89 H CA 1.063 57.205 56.048 0.157 0.000 1.327 89 H CB -0.314 29.521 29.762 0.122 0.000 1.383 89 H HN 0.049 nan 8.280 nan 0.000 0.508 90 F N 2.280 122.137 119.950 -0.155 0.000 2.115 90 F HA -0.279 4.248 4.527 0.001 0.000 0.300 90 F C 1.927 177.561 175.800 -0.277 0.000 1.092 90 F CA 2.100 59.965 58.000 -0.224 0.000 1.245 90 F CB -0.465 38.457 39.000 -0.129 0.000 0.995 90 F HN 0.146 nan 8.300 nan 0.000 0.481 91 D N -0.900 119.263 120.400 -0.394 0.000 2.178 91 D HA -0.198 4.442 4.640 -0.001 0.000 0.201 91 D C 1.937 177.877 176.300 -0.601 0.000 0.980 91 D CA 1.566 55.208 54.000 -0.596 0.000 0.842 91 D CB -0.430 39.984 40.800 -0.643 0.000 0.948 91 D HN 0.424 nan 8.370 nan 0.000 0.472 92 Y N -0.256 119.914 120.300 -0.216 0.000 2.448 92 Y HA 0.054 4.603 4.550 -0.002 0.000 0.289 92 Y C 2.363 178.116 175.900 -0.245 0.000 1.114 92 Y CA -0.096 57.897 58.100 -0.178 0.000 1.235 92 Y CB -0.537 37.879 38.460 -0.074 0.000 1.045 92 Y HN -0.179 nan 8.280 nan 0.000 0.554 93 V N -1.266 118.480 119.914 -0.281 0.000 2.307 93 V HA -0.306 3.813 4.120 -0.001 0.000 0.245 93 V C 2.194 178.130 176.094 -0.264 0.000 1.045 93 V CA 1.886 64.006 62.300 -0.301 0.000 1.024 93 V CB -0.925 30.646 31.823 -0.420 0.000 0.651 93 V HN 0.489 nan 8.190 nan 0.000 0.449 94 C N -0.127 118.946 119.300 -0.378 0.000 2.435 94 C HA -0.102 4.357 4.460 -0.001 0.000 0.279 94 C C 2.479 177.345 174.990 -0.208 0.000 1.321 94 C CA 0.435 59.255 59.018 -0.330 0.000 1.752 94 C CB -1.052 26.390 27.740 -0.497 0.000 1.959 94 C HN 0.577 nan 8.230 nan 0.000 0.500 95 D N 1.289 121.584 120.400 -0.175 0.000 2.097 95 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 95 D C 2.323 178.589 176.300 -0.057 0.000 0.989 95 D CA 1.793 55.742 54.000 -0.086 0.000 0.827 95 D CB -0.495 40.297 40.800 -0.014 0.000 0.966 95 D HN 0.467 nan 8.370 nan 0.000 0.456 96 A N 0.437 123.225 122.820 -0.055 0.000 1.883 96 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 96 A C 2.546 180.100 177.584 -0.050 0.000 1.186 96 A CA 1.547 53.558 52.037 -0.043 0.000 0.624 96 A CB -0.904 18.072 19.000 -0.040 0.000 0.822 96 A HN 0.151 nan 8.150 nan 0.000 0.444 97 V N -0.168 119.703 119.914 -0.071 0.000 2.332 97 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 97 V C 2.770 178.833 176.094 -0.053 0.000 1.055 97 V CA 2.548 64.811 62.300 -0.063 0.000 1.038 97 V CB -1.305 30.470 31.823 -0.081 0.000 0.651 97 V HN 0.640 nan 8.190 nan 0.000 0.450 98 T N -0.548 113.969 114.554 -0.061 0.000 2.652 98 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 98 T C 1.936 176.616 174.700 -0.034 0.000 1.039 98 T CA 1.948 64.019 62.100 -0.049 0.000 1.153 98 T CB -0.284 68.550 68.868 -0.056 0.000 0.863 98 T HN 0.552 nan 8.240 nan 0.000 0.428 99 Q N 0.118 119.899 119.800 -0.031 0.000 2.079 99 Q HA 0.006 4.345 4.340 -0.001 0.000 0.200 99 Q C 2.736 178.724 176.000 -0.019 0.000 0.974 99 Q CA 1.297 57.087 55.803 -0.022 0.000 0.840 99 Q CB -0.458 28.270 28.738 -0.018 0.000 0.898 99 Q HN 0.597 nan 8.270 nan 0.000 0.430 100 G N 0.996 109.783 108.800 -0.021 0.000 2.453 100 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 100 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 100 G C 1.390 176.281 174.900 -0.015 0.000 1.201 100 G CA 0.635 45.725 45.100 -0.017 0.000 0.784 100 G HN 0.171 nan 8.290 nan 0.000 0.545 101 L N 0.241 121.453 121.223 -0.018 0.000 2.046 101 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 101 L C 3.183 180.046 176.870 -0.012 0.000 1.077 101 L CA 1.568 56.399 54.840 -0.015 0.000 0.747 101 L CB -0.949 41.099 42.059 -0.018 0.000 0.896 101 L HN 0.176 nan 8.230 nan 0.000 0.432 102 T N -0.768 113.778 114.554 -0.014 0.000 2.720 102 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 102 T C 2.058 176.754 174.700 -0.008 0.000 1.037 102 T CA 1.328 63.422 62.100 -0.011 0.000 1.144 102 T CB -0.204 68.656 68.868 -0.013 0.000 0.864 102 T HN 0.259 nan 8.240 nan 0.000 0.444 103 R N 0.582 121.077 120.500 -0.008 0.000 2.081 103 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 103 R C 2.309 178.607 176.300 -0.003 0.000 1.131 103 R CA 1.245 57.342 56.100 -0.006 0.000 0.960 103 R CB -0.497 29.799 30.300 -0.006 0.000 0.856 103 R HN 0.265 nan 8.270 nan 0.000 0.436 104 V N 1.201 121.113 119.914 -0.003 0.000 2.295 104 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 104 V C 2.497 178.593 176.094 0.002 0.000 1.049 104 V CA 2.064 64.364 62.300 -0.000 0.000 1.024 104 V CB -0.523 31.300 31.823 -0.000 0.000 0.648 104 V HN 0.567 nan 8.190 nan 0.000 0.447 105 S N 0.685 116.385 115.700 0.000 0.000 2.370 105 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 105 S C 1.925 176.526 174.600 0.002 0.000 1.033 105 S CA 1.811 60.013 58.200 0.002 0.000 1.011 105 S CB -0.707 62.492 63.200 -0.001 0.000 0.852 105 S HN 0.532 nan 8.310 nan 0.000 0.457 106 L N 1.125 122.348 121.223 0.000 0.000 2.179 106 L HA 0.030 4.370 4.340 -0.001 0.000 0.208 106 L C 2.214 179.085 176.870 0.001 0.000 1.096 106 L CA 0.952 55.792 54.840 0.000 0.000 0.779 106 L CB -0.643 41.415 42.059 -0.001 0.000 0.922 106 L HN 0.179 nan 8.230 nan 0.000 0.443 107 D N 0.102 120.503 120.400 0.002 0.000 2.117 107 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 107 D C 2.270 178.573 176.300 0.005 0.000 0.987 107 D CA 1.844 55.845 54.000 0.002 0.000 0.829 107 D CB 0.007 40.809 40.800 0.003 0.000 0.961 107 D HN 0.321 nan 8.370 nan 0.000 0.460 108 S N -1.254 114.450 115.700 0.007 0.000 2.540 108 S HA 0.120 4.589 4.470 -0.001 0.000 0.218 108 S C 0.578 175.184 174.600 0.010 0.000 0.977 108 S CA 0.079 58.285 58.200 0.010 0.000 0.918 108 S CB 0.261 63.470 63.200 0.015 0.000 0.806 108 S HN -0.023 nan 8.310 nan 0.000 0.496 109 S N 0.931 116.636 115.700 0.007 0.000 3.631 109 S HA -0.120 4.350 4.470 -0.001 0.000 0.366 109 S C -0.138 174.469 174.600 0.011 0.000 0.993 109 S CA 0.942 59.146 58.200 0.007 0.000 1.167 109 S CB -2.350 60.853 63.200 0.005 0.000 0.909 109 S HN 0.778 nan 8.310 nan 0.000 0.478 110 T N 2.044 116.606 114.554 0.013 0.000 2.881 110 T HA 0.521 4.871 4.350 -0.001 0.000 0.290 110 T C -2.968 171.740 174.700 0.013 0.000 1.000 110 T CA -1.530 60.581 62.100 0.018 0.000 0.978 110 T CB 2.027 70.910 68.868 0.025 0.000 0.997 110 T HN -0.175 nan 8.240 nan 0.000 0.443 111 P HA 0.234 nan 4.420 nan 0.000 0.270 111 P C -0.641 176.662 177.300 0.006 0.000 1.242 111 P CA -0.367 62.738 63.100 0.009 0.000 0.768 111 P CB 0.111 31.817 31.700 0.010 0.000 0.820 112 I N 2.851 123.422 120.570 0.001 0.000 2.361 112 I HA 0.296 4.465 4.170 -0.001 0.000 0.282 112 I C 0.788 176.901 176.117 -0.006 0.000 1.075 112 I CA -1.320 59.977 61.300 -0.004 0.000 1.205 112 I CB 0.095 38.091 38.000 -0.006 0.000 1.406 112 I HN 0.271 nan 8.210 nan 0.000 0.481 113 A N 5.584 128.400 122.820 -0.006 0.000 2.511 113 A HA 0.085 4.405 4.320 -0.001 0.000 0.242 113 A C 0.524 178.103 177.584 -0.009 0.000 1.069 113 A CA 0.024 52.058 52.037 -0.006 0.000 0.763 113 A CB 0.029 19.026 19.000 -0.005 0.000 1.001 113 A HN 0.698 nan 8.150 nan 0.000 0.498 114 N N 1.862 120.556 118.700 -0.009 0.000 2.485 114 N HA 0.352 5.092 4.740 -0.001 0.000 0.243 114 N C 0.176 175.681 175.510 -0.008 0.000 0.987 114 N CA 0.376 53.419 53.050 -0.011 0.000 0.940 114 N CB 1.142 39.620 38.487 -0.015 0.000 1.122 114 N HN 0.686 nan 8.380 nan 0.000 0.509 115 G N 2.324 111.120 108.800 -0.007 0.000 4.547 115 G HA2 0.240 4.199 3.960 -0.001 0.000 0.301 115 G HA3 0.240 4.199 3.960 -0.001 0.000 0.301 115 G C -0.417 174.483 174.900 0.000 0.000 1.240 115 G CA -0.168 44.930 45.100 -0.002 0.000 0.970 115 G HN 0.354 nan 8.290 nan 0.000 0.574 116 V N 2.259 122.170 119.914 -0.005 0.000 2.333 116 V HA 0.303 4.422 4.120 -0.001 0.000 0.274 116 V C 0.514 176.607 176.094 -0.002 0.000 1.028 116 V CA -0.694 61.604 62.300 -0.004 0.000 0.851 116 V CB 1.191 33.003 31.823 -0.018 0.000 1.000 116 V HN 0.277 nan 8.190 nan 0.000 0.456 117 L N 5.066 126.294 121.223 0.009 0.000 2.456 117 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 117 L C 0.599 177.489 176.870 0.032 0.000 1.189 117 L CA 0.285 55.134 54.840 0.015 0.000 0.846 117 L CB 0.899 42.964 42.059 0.011 0.000 1.111 117 L HN 0.803 nan 8.230 nan 0.000 0.475 118 T N -1.319 113.267 114.554 0.054 0.000 3.038 118 T HA 0.457 4.806 4.350 -0.001 0.000 0.344 118 T C -0.254 174.547 174.700 0.168 0.000 1.054 118 T CA -0.775 61.408 62.100 0.139 0.000 1.092 118 T CB 1.125 70.039 68.868 0.077 0.000 1.031 118 T HN 0.694 nan 8.240 nan 0.000 0.482 119 T N 0.222 114.850 114.554 0.125 0.000 2.926 119 T HA 0.533 4.882 4.350 -0.001 0.000 0.289 119 T C 0.582 175.197 174.700 -0.141 0.000 1.054 119 T CA -0.921 61.180 62.100 0.002 0.000 1.015 119 T CB 1.678 70.528 68.868 -0.029 0.000 1.167 119 T HN 0.201 nan 8.240 nan 0.000 0.526 120 N N 0.506 119.118 118.700 -0.147 0.000 2.368 120 N HA 0.118 4.857 4.740 -0.001 0.000 0.176 120 N C 0.819 176.227 175.510 -0.170 0.000 1.021 120 N CA 1.082 54.003 53.050 -0.214 0.000 0.888 120 N CB 0.119 38.519 38.487 -0.144 0.000 0.995 120 N HN 0.942 nan 8.380 nan 0.000 0.437 121 T N -2.957 111.530 114.554 -0.112 0.000 2.887 121 T HA 0.325 4.674 4.350 -0.001 0.000 0.292 121 T C 0.742 175.397 174.700 -0.075 0.000 1.087 121 T CA -0.768 61.282 62.100 -0.083 0.000 1.009 121 T CB 2.651 71.483 68.868 -0.059 0.000 1.203 121 T HN -0.078 nan 8.240 nan 0.000 0.518 122 E N -0.210 119.953 120.200 -0.061 0.000 2.152 122 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 122 E C 1.780 178.351 176.600 -0.049 0.000 0.983 122 E CA 0.621 56.981 56.400 -0.066 0.000 0.818 122 E CB 0.068 29.743 29.700 -0.042 0.000 0.758 122 E HN 0.674 nan 8.360 nan 0.000 0.467 123 E N 0.815 120.993 120.200 -0.035 0.000 2.058 123 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 123 E C 2.006 178.589 176.600 -0.028 0.000 0.997 123 E CA 1.332 57.717 56.400 -0.026 0.000 0.801 123 E CB -0.015 29.673 29.700 -0.021 0.000 0.746 123 E HN 0.428 nan 8.360 nan 0.000 0.450 124 Q N -0.200 119.579 119.800 -0.034 0.000 2.096 124 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 124 Q C 2.156 178.139 176.000 -0.028 0.000 0.982 124 Q CA 1.718 57.503 55.803 -0.030 0.000 0.850 124 Q CB -0.211 28.507 28.738 -0.034 0.000 0.901 124 Q HN 0.274 nan 8.270 nan 0.000 0.422 125 A N 0.787 123.582 122.820 -0.040 0.000 1.877 125 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 125 A C 2.069 179.636 177.584 -0.028 0.000 1.186 125 A CA 1.073 53.086 52.037 -0.041 0.000 0.620 125 A CB -0.699 18.255 19.000 -0.077 0.000 0.822 125 A HN 0.298 nan 8.150 nan 0.000 0.443 126 L N -0.504 120.703 121.223 -0.028 0.000 2.079 126 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 126 L C 2.144 179.009 176.870 -0.009 0.000 1.081 126 L CA 1.516 56.348 54.840 -0.015 0.000 0.752 126 L CB -0.462 41.590 42.059 -0.012 0.000 0.896 126 L HN 0.364 nan 8.230 nan 0.000 0.433 127 D N 0.234 120.627 120.400 -0.012 0.000 2.348 127 D HA -0.088 4.551 4.640 -0.001 0.000 0.216 127 D C 1.537 177.833 176.300 -0.006 0.000 0.970 127 D CA 0.764 54.758 54.000 -0.008 0.000 0.889 127 D CB 0.306 41.100 40.800 -0.010 0.000 0.912 127 D HN 0.308 nan 8.370 nan 0.000 0.524 128 R N -0.807 119.689 120.500 -0.006 0.000 2.596 128 R HA 0.368 4.707 4.340 -0.001 0.000 0.369 128 R C 0.957 177.257 176.300 -0.001 0.000 1.042 128 R CA 0.021 56.118 56.100 -0.003 0.000 1.120 128 R CB 1.098 31.396 30.300 -0.004 0.000 1.353 128 R HN -0.070 nan 8.270 nan 0.000 0.564 129 A N 0.357 123.177 122.820 0.000 0.000 2.197 129 A HA 0.363 4.682 4.320 -0.001 0.000 0.210 129 A C 1.278 178.866 177.584 0.006 0.000 1.180 129 A CA 0.640 52.680 52.037 0.005 0.000 0.846 129 A CB 0.434 19.438 19.000 0.007 0.000 0.884 129 A HN 0.330 nan 8.150 nan 0.000 0.487 130 G N -0.510 108.292 108.800 0.004 0.000 2.167 130 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.194 130 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.194 130 G C -0.050 174.853 174.900 0.005 0.000 1.027 130 G CA 0.078 45.180 45.100 0.004 0.000 0.717 130 G HN 0.363 nan 8.290 nan 0.000 0.501 131 L N -0.523 120.703 121.223 0.004 0.000 2.468 131 L HA 0.348 4.687 4.340 -0.001 0.000 0.254 131 L C -0.036 176.836 176.870 0.003 0.000 1.171 131 L CA -1.863 52.980 54.840 0.005 0.000 0.809 131 L CB 0.434 42.496 42.059 0.005 0.000 1.155 131 L HN -0.080 nan 8.230 nan 0.000 0.473 132 P HA -0.200 nan 4.420 nan 0.000 0.222 132 P C 0.621 177.922 177.300 0.002 0.000 1.157 132 P CA 1.639 64.740 63.100 0.003 0.000 0.905 132 P CB -0.017 31.685 31.700 0.003 0.000 0.792 133 T N -2.470 112.085 114.554 0.001 0.000 3.248 133 T HA 0.248 4.597 4.350 -0.001 0.000 0.271 133 T C 0.431 175.131 174.700 -0.001 0.000 1.005 133 T CA -0.255 61.845 62.100 0.000 0.000 0.902 133 T CB -0.160 68.707 68.868 -0.000 0.000 1.102 133 T HN -0.060 nan 8.240 nan 0.000 0.548 134 S N 1.302 117.002 115.700 -0.000 0.000 2.601 134 S HA 0.550 5.019 4.470 -0.001 0.000 0.271 134 S C 1.652 176.251 174.600 -0.001 0.000 1.305 134 S CA -0.473 57.726 58.200 -0.001 0.000 1.022 134 S CB 1.178 64.378 63.200 -0.000 0.000 0.940 134 S HN 0.485 nan 8.310 nan 0.000 0.525 135 A N 1.515 124.334 122.820 -0.002 0.000 2.016 135 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 135 A C 0.727 178.310 177.584 -0.001 0.000 1.162 135 A CA 1.090 53.126 52.037 -0.002 0.000 0.662 135 A CB -0.300 18.699 19.000 -0.003 0.000 0.812 135 A HN 0.886 nan 8.150 nan 0.000 0.450 136 E N -2.175 118.024 120.200 -0.001 0.000 2.454 136 E HA 0.528 4.878 4.350 -0.001 0.000 0.279 136 E C -1.811 174.789 176.600 0.001 0.000 1.029 136 E CA -0.821 55.578 56.400 -0.000 0.000 0.831 136 E CB 0.770 30.469 29.700 -0.001 0.000 1.405 136 E HN -0.127 nan 8.360 nan 0.000 0.463 137 D N -0.076 120.325 120.400 0.001 0.000 2.358 137 D HA 0.238 4.877 4.640 -0.001 0.000 0.253 137 D C -0.248 176.053 176.300 0.003 0.000 1.288 137 D CA -0.449 53.553 54.000 0.003 0.000 0.950 137 D CB 1.077 41.879 40.800 0.003 0.000 1.197 137 D HN 0.539 nan 8.370 nan 0.000 0.550 138 K N 1.224 121.626 120.400 0.003 0.000 2.211 138 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 138 K C 1.778 178.380 176.600 0.003 0.000 1.050 138 K CA 0.836 57.125 56.287 0.003 0.000 0.945 138 K CB 0.243 32.744 32.500 0.003 0.000 0.732 138 K HN 0.413 nan 8.250 nan 0.000 0.451 139 G N 1.549 110.352 108.800 0.005 0.000 2.422 139 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 139 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 139 G C 1.630 176.532 174.900 0.003 0.000 1.146 139 G CA 0.996 46.099 45.100 0.005 0.000 0.769 139 G HN 0.348 nan 8.290 nan 0.000 0.547 140 A N 0.301 123.123 122.820 0.003 0.000 1.872 140 A HA 0.025 4.345 4.320 -0.001 0.000 0.214 140 A C 2.312 179.898 177.584 0.002 0.000 1.187 140 A CA 1.755 53.794 52.037 0.003 0.000 0.614 140 A CB -0.413 18.589 19.000 0.003 0.000 0.826 140 A HN 0.397 nan 8.150 nan 0.000 0.442 141 Q N -0.377 119.425 119.800 0.002 0.000 2.061 141 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 141 Q C 2.394 178.395 176.000 0.001 0.000 0.984 141 Q CA 1.688 57.492 55.803 0.001 0.000 0.846 141 Q CB -0.435 28.303 28.738 0.001 0.000 0.902 141 Q HN 0.681 nan 8.270 nan 0.000 0.421 142 A N 0.302 123.122 122.820 0.000 0.000 1.902 142 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 142 A C 2.239 179.823 177.584 -0.000 0.000 1.181 142 A CA 1.960 53.997 52.037 -0.001 0.000 0.623 142 A CB -0.914 18.085 19.000 -0.002 0.000 0.818 142 A HN 0.370 nan 8.150 nan 0.000 0.443 143 T N -0.281 114.273 114.554 0.000 0.000 2.821 143 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 143 T C 1.842 176.544 174.700 0.003 0.000 1.046 143 T CA 1.438 63.538 62.100 0.001 0.000 1.139 143 T CB -0.449 68.420 68.868 0.001 0.000 0.871 143 T HN 0.161 nan 8.240 nan 0.000 0.454 144 V N 1.826 121.742 119.914 0.003 0.000 2.392 144 V HA -0.172 3.948 4.120 -0.001 0.000 0.249 144 V C 2.886 178.983 176.094 0.004 0.000 1.059 144 V CA 1.627 63.930 62.300 0.004 0.000 1.051 144 V CB -1.231 30.594 31.823 0.003 0.000 0.658 144 V HN 0.540 nan 8.190 nan 0.000 0.455 145 A N -0.049 122.773 122.820 0.003 0.000 1.898 145 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 145 A C 2.428 180.014 177.584 0.005 0.000 1.181 145 A CA 1.861 53.900 52.037 0.003 0.000 0.620 145 A CB -0.697 18.304 19.000 0.001 0.000 0.819 145 A HN 0.540 nan 8.150 nan 0.000 0.442 146 A N 0.002 122.825 122.820 0.004 0.000 1.855 146 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 146 A C 2.152 179.742 177.584 0.010 0.000 1.191 146 A CA 1.473 53.513 52.037 0.006 0.000 0.613 146 A CB -0.691 18.311 19.000 0.003 0.000 0.829 146 A HN 0.460 nan 8.150 nan 0.000 0.442 147 L N -0.756 120.474 121.223 0.010 0.000 2.083 147 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 147 L C 3.050 179.928 176.870 0.013 0.000 1.083 147 L CA 1.045 55.894 54.840 0.013 0.000 0.752 147 L CB -0.665 41.401 42.059 0.012 0.000 0.899 147 L HN 0.442 nan 8.230 nan 0.000 0.433 148 A N -0.067 122.759 122.820 0.011 0.000 1.898 148 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 148 A C 2.379 179.970 177.584 0.012 0.000 1.181 148 A CA 2.186 54.229 52.037 0.010 0.000 0.620 148 A CB -0.870 18.134 19.000 0.008 0.000 0.819 148 A HN 0.377 nan 8.150 nan 0.000 0.442 149 T N 0.416 114.977 114.554 0.012 0.000 2.821 149 T HA 0.020 4.370 4.350 -0.001 0.000 0.267 149 T C 2.176 176.886 174.700 0.016 0.000 1.046 149 T CA 1.370 63.478 62.100 0.012 0.000 1.139 149 T CB -0.403 68.471 68.868 0.010 0.000 0.871 149 T HN 0.577 nan 8.240 nan 0.000 0.454 150 A N 1.373 124.204 122.820 0.018 0.000 1.902 150 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 150 A C 2.298 179.897 177.584 0.025 0.000 1.181 150 A CA 1.161 53.211 52.037 0.023 0.000 0.623 150 A CB -0.844 18.172 19.000 0.026 0.000 0.818 150 A HN 0.466 nan 8.150 nan 0.000 0.443 151 L N -0.987 120.250 121.223 0.022 0.000 2.046 151 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 151 L C 2.818 179.706 176.870 0.030 0.000 1.077 151 L CA 1.727 56.581 54.840 0.024 0.000 0.747 151 L CB -0.808 41.262 42.059 0.017 0.000 0.896 151 L HN 0.341 nan 8.230 nan 0.000 0.432 152 T N 0.185 114.755 114.554 0.026 0.000 2.708 152 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 152 T C 1.967 176.687 174.700 0.034 0.000 1.037 152 T CA 1.205 63.322 62.100 0.028 0.000 1.146 152 T CB -0.224 68.656 68.868 0.020 0.000 0.865 152 T HN 0.177 nan 8.240 nan 0.000 0.435 153 L N 0.535 121.774 121.223 0.028 0.000 2.079 153 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 153 L C 2.944 179.836 176.870 0.038 0.000 1.081 153 L CA 1.253 56.108 54.840 0.025 0.000 0.752 153 L CB -0.470 41.601 42.059 0.020 0.000 0.896 153 L HN 0.152 nan 8.230 nan 0.000 0.433 154 R N 0.167 120.698 120.500 0.051 0.000 2.096 154 R HA -0.216 4.123 4.340 -0.001 0.000 0.235 154 R C 2.123 178.515 176.300 0.153 0.000 1.127 154 R CA 1.690 57.837 56.100 0.079 0.000 0.968 154 R CB 0.039 30.377 30.300 0.063 0.000 0.861 154 R HN 0.279 nan 8.270 nan 0.000 0.440 155 E N 0.395 120.677 120.200 0.137 0.000 2.046 155 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 155 E C 2.072 178.793 176.600 0.202 0.000 0.982 155 E CA 0.886 57.423 56.400 0.227 0.000 0.800 155 E CB -0.140 29.633 29.700 0.121 0.000 0.756 155 E HN 0.269 nan 8.360 nan 0.000 0.449 156 L N 0.268 121.530 121.223 0.066 0.000 2.046 156 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 156 L C 1.555 178.367 176.870 -0.096 0.000 1.077 156 L CA 0.970 55.806 54.840 -0.008 0.000 0.747 156 L CB -0.268 41.789 42.059 -0.003 0.000 0.896 156 L HN 0.036 nan 8.230 nan 0.000 0.432 157 R N -0.070 120.385 120.500 -0.074 0.000 2.840 157 R HA 0.305 4.644 4.340 -0.001 0.000 0.282 157 R C 0.239 176.398 176.300 -0.235 0.000 1.133 157 R CA -0.081 55.956 56.100 -0.105 0.000 1.208 157 R CB 0.103 30.383 30.300 -0.034 0.000 1.160 157 R HN 0.099 nan 8.270 nan 0.000 0.576 158 A N 2.157 124.885 122.820 -0.153 0.000 2.476 158 A HA 0.105 4.424 4.320 -0.001 0.000 0.275 158 A C -0.157 177.377 177.584 -0.083 0.000 1.133 158 A CA 0.214 52.156 52.037 -0.158 0.000 0.797 158 A CB -0.585 18.373 19.000 -0.070 0.000 1.081 158 A HN 0.860 nan 8.150 nan 0.000 0.510 159 H N 0.152 119.222 119.070 0.000 0.000 3.008 159 H HA 0.737 5.293 4.556 -0.000 0.000 0.354 159 H C -0.424 174.904 175.328 0.000 0.000 1.252 159 H CA -0.387 55.661 56.048 0.000 0.000 1.117 159 H CB 1.217 30.979 29.762 0.000 0.000 1.857 159 H HN 0.563 nan 8.280 nan 0.000 0.547 160 S N 0.000 115.826 115.700 0.211 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.263 58.200 0.105 0.000 1.107 160 S CB 0.000 63.235 63.200 0.059 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517