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 2qf9_1_B DATA FIRST_RESID 38 DATA SEQUENCE AADSADAGFA RDXSVHHQQA VEXSYIVRDR TDDEEVRRLA YDIAQTQANQ DATA SEQUENCE RGXXIGWLDL WALPKVSXDP PXTWXGXXXX XXXXXXXXXP GXATDAEXKK DATA SEQUENCE LGTLDGKQAE VYYLQLXTEH HRGGVHXAKG cVERcTVGVE KRLARGXVES DATA SEQUENCE QESEIRLXAD LLAERGAKEG HHHH 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.552 177.584 -0.053 0.000 1.274 38 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 38 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 39 A N 0.097 122.909 122.820 -0.013 0.000 2.067 39 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 39 A C 1.359 178.953 177.584 0.017 0.000 1.158 39 A CA 1.888 53.933 52.037 0.013 0.000 0.661 39 A CB -0.263 18.753 19.000 0.026 0.000 0.801 39 A HN 0.299 nan 8.150 nan 0.000 0.452 40 D N 0.007 120.415 120.400 0.013 0.000 2.350 40 D HA 0.049 4.688 4.640 -0.001 0.000 0.213 40 D C 1.026 177.349 176.300 0.039 0.000 1.031 40 D CA 0.724 54.748 54.000 0.039 0.000 0.861 40 D CB -0.005 40.818 40.800 0.038 0.000 0.926 40 D HN 0.506 nan 8.370 nan 0.000 0.520 41 S N -0.206 115.486 115.700 -0.014 0.000 2.576 41 S HA 0.244 4.714 4.470 -0.001 0.000 0.272 41 S C 1.567 176.127 174.600 -0.065 0.000 1.352 41 S CA -0.066 58.108 58.200 -0.043 0.000 1.021 41 S CB 1.755 64.889 63.200 -0.110 0.000 0.887 41 S HN 0.090 nan 8.310 nan 0.000 0.542 42 A N 1.811 124.601 122.820 -0.050 0.000 1.933 42 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 42 A C 1.648 178.977 177.584 -0.424 0.000 1.175 42 A CA 1.908 53.834 52.037 -0.184 0.000 0.628 42 A CB -1.290 17.732 19.000 0.036 0.000 0.814 42 A HN 0.947 nan 8.150 nan 0.000 0.444 43 D N 0.101 120.368 120.400 -0.222 0.000 2.084 43 D HA -0.018 4.621 4.640 -0.001 0.000 0.194 43 D C 2.255 178.539 176.300 -0.028 0.000 0.990 43 D CA 1.672 55.601 54.000 -0.118 0.000 0.826 43 D CB -0.197 40.516 40.800 -0.145 0.000 0.971 43 D HN 0.455 nan 8.370 nan 0.000 0.453 44 A N 0.652 123.439 122.820 -0.055 0.000 1.877 44 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 44 A C 2.354 179.872 177.584 -0.110 0.000 1.186 44 A CA 1.949 53.997 52.037 0.018 0.000 0.620 44 A CB -1.323 17.689 19.000 0.021 0.000 0.822 44 A HN 0.308 nan 8.150 nan 0.000 0.443 45 G N -1.160 107.454 108.800 -0.311 0.000 2.421 45 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 45 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 45 G C 1.472 175.970 174.900 -0.669 0.000 1.171 45 G CA 1.190 45.979 45.100 -0.517 0.000 0.775 45 G HN 0.458 nan 8.290 nan 0.000 0.543 46 F N 2.550 121.773 119.950 -1.213 0.000 2.095 46 F HA -0.032 4.496 4.527 0.001 0.000 0.298 46 F C 2.823 178.484 175.800 -0.232 0.000 1.104 46 F CA 1.446 59.027 58.000 -0.698 0.000 1.232 46 F CB -0.481 38.102 39.000 -0.695 0.000 0.987 46 F HN 0.234 nan 8.300 nan 0.000 0.475 47 A N 0.550 123.258 122.820 -0.188 0.000 1.908 47 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 47 A C 2.390 179.853 177.584 -0.202 0.000 1.181 47 A CA 1.789 53.728 52.037 -0.163 0.000 0.627 47 A CB -0.734 18.323 19.000 0.093 0.000 0.818 47 A HN 0.460 nan 8.150 nan 0.000 0.445 48 R N -0.057 120.371 120.500 -0.121 0.000 2.070 48 R HA -0.066 4.273 4.340 -0.001 0.000 0.233 48 R C 0.204 176.462 176.300 -0.070 0.000 1.137 48 R CA 1.186 57.246 56.100 -0.066 0.000 0.945 48 R CB -0.506 29.791 30.300 -0.005 0.000 0.845 48 R HN 0.496 nan 8.270 nan 0.000 0.430 52 V N 3.347 123.262 119.914 0.002 0.000 2.295 52 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 52 V C 2.250 178.421 176.094 0.129 0.000 1.049 52 V CA 2.352 64.686 62.300 0.057 0.000 1.024 52 V CB -0.734 31.120 31.823 0.051 0.000 0.648 52 V HN 0.583 nan 8.190 nan 0.000 0.447 53 H N -0.432 118.675 119.070 0.062 0.000 2.290 53 H HA -0.206 4.350 4.556 -0.001 0.000 0.298 53 H C 2.533 178.055 175.328 0.324 0.000 1.087 53 H CA 2.477 58.612 56.048 0.145 0.000 1.291 53 H CB -0.062 29.744 29.762 0.074 0.000 1.369 53 H HN 0.491 nan 8.280 nan 0.000 0.492 54 H N 0.271 119.482 119.070 0.234 0.000 2.352 54 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 54 H C 2.407 177.791 175.328 0.093 0.000 1.097 54 H CA 1.642 57.783 56.048 0.155 0.000 1.311 54 H CB -0.288 29.503 29.762 0.050 0.000 1.377 54 H HN 0.295 nan 8.280 nan 0.000 0.504 55 Q N 0.790 120.704 119.800 0.189 0.000 2.112 55 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 55 Q C 2.351 178.393 176.000 0.070 0.000 0.987 55 Q CA 1.904 57.765 55.803 0.096 0.000 0.858 55 Q CB -0.266 28.506 28.738 0.057 0.000 0.905 55 Q HN 0.633 nan 8.270 nan 0.000 0.420 56 Q N -1.335 118.510 119.800 0.076 0.000 2.119 56 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 56 Q C 1.820 177.771 176.000 -0.083 0.000 0.972 56 Q CA 1.302 57.118 55.803 0.022 0.000 0.847 56 Q CB -0.213 28.563 28.738 0.063 0.000 0.903 56 Q HN 0.470 nan 8.270 nan 0.000 0.433 57 A N -0.059 122.684 122.820 -0.129 0.000 1.902 57 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 57 A C 2.188 179.744 177.584 -0.047 0.000 1.181 57 A CA 1.523 53.419 52.037 -0.236 0.000 0.623 57 A CB -0.735 18.188 19.000 -0.128 0.000 0.818 57 A HN 0.299 nan 8.150 nan 0.000 0.443 58 V N 0.312 120.237 119.914 0.018 0.000 2.287 58 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 58 V C 1.621 177.829 176.094 0.190 0.000 1.053 58 V CA 1.869 64.225 62.300 0.093 0.000 1.027 58 V CB -0.840 31.050 31.823 0.113 0.000 0.646 58 V HN 0.695 nan 8.190 nan 0.000 0.447 62 Y N 2.613 122.889 120.300 -0.039 0.000 2.165 62 Y HA -0.026 4.526 4.550 0.003 0.000 0.286 62 Y C 2.193 178.063 175.900 -0.050 0.000 1.155 62 Y CA 1.909 59.986 58.100 -0.039 0.000 1.164 62 Y CB -0.341 38.107 38.460 -0.021 0.000 0.978 62 Y HN 0.274 nan 8.280 nan 0.000 0.513 63 I N -1.430 119.209 120.570 0.116 0.000 2.142 63 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 63 I C 2.445 178.550 176.117 -0.020 0.000 1.078 63 I CA 1.299 62.633 61.300 0.058 0.000 1.343 63 I CB -0.677 37.366 38.000 0.072 0.000 1.046 63 I HN 0.042 nan 8.210 nan 0.000 0.405 64 V N 1.084 120.922 119.914 -0.127 0.000 2.407 64 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 64 V C 2.588 178.555 176.094 -0.210 0.000 1.055 64 V CA 1.892 64.044 62.300 -0.248 0.000 1.049 64 V CB -0.526 30.882 31.823 -0.690 0.000 0.662 64 V HN 0.342 nan 8.190 nan 0.000 0.455 65 R N -0.401 119.978 120.500 -0.201 0.000 2.152 65 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 65 R C 1.798 178.056 176.300 -0.070 0.000 1.117 65 R CA 1.528 57.541 56.100 -0.143 0.000 0.981 65 R CB -0.259 29.950 30.300 -0.152 0.000 0.870 65 R HN 0.527 nan 8.270 nan 0.000 0.451 66 D N -0.361 120.018 120.400 -0.035 0.000 2.323 66 D HA -0.034 4.605 4.640 -0.001 0.000 0.209 66 D C 1.488 177.781 176.300 -0.012 0.000 0.973 66 D CA 0.711 54.708 54.000 -0.005 0.000 0.874 66 D CB 0.286 41.100 40.800 0.023 0.000 0.930 66 D HN 0.021 nan 8.370 nan 0.000 0.521 67 R N -0.616 119.869 120.500 -0.026 0.000 2.335 67 R HA 0.176 4.515 4.340 -0.001 0.000 0.210 67 R C 0.709 176.999 176.300 -0.018 0.000 0.892 67 R CA 0.135 56.227 56.100 -0.013 0.000 1.048 67 R CB 0.424 30.725 30.300 0.002 0.000 1.067 67 R HN 0.026 nan 8.270 nan 0.000 0.524 68 T N -0.557 113.976 114.554 -0.036 0.000 2.896 68 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 68 T C -0.631 174.046 174.700 -0.038 0.000 1.108 68 T CA -0.607 61.474 62.100 -0.032 0.000 1.004 68 T CB 1.853 70.700 68.868 -0.036 0.000 1.159 68 T HN -0.125 nan 8.240 nan 0.000 0.499 69 D N 1.496 121.879 120.400 -0.029 0.000 2.369 69 D HA 0.115 4.754 4.640 -0.001 0.000 0.211 69 D C -0.053 176.228 176.300 -0.032 0.000 1.077 69 D CA 0.029 54.011 54.000 -0.030 0.000 0.842 69 D CB 0.300 41.086 40.800 -0.022 0.000 0.947 69 D HN 0.628 nan 8.370 nan 0.000 0.509 70 D N 1.498 121.879 120.400 -0.031 0.000 2.389 70 D HA -0.046 4.593 4.640 -0.001 0.000 0.263 70 D C 1.288 177.567 176.300 -0.034 0.000 1.255 70 D CA 0.351 54.335 54.000 -0.026 0.000 0.914 70 D CB 0.775 41.564 40.800 -0.018 0.000 1.116 70 D HN -0.008 nan 8.370 nan 0.000 0.502 71 E N 2.624 122.805 120.200 -0.031 0.000 2.085 71 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 71 E C 1.325 177.905 176.600 -0.033 0.000 0.994 71 E CA 1.012 57.389 56.400 -0.038 0.000 0.801 71 E CB 0.139 29.817 29.700 -0.036 0.000 0.743 71 E HN 0.608 nan 8.360 nan 0.000 0.453 72 E N 0.323 120.511 120.200 -0.020 0.000 2.047 72 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 72 E C 2.027 178.626 176.600 -0.002 0.000 0.987 72 E CA 0.787 57.183 56.400 -0.007 0.000 0.799 72 E CB 0.133 29.835 29.700 0.002 0.000 0.752 72 E HN -0.006 nan 8.360 nan 0.000 0.449 73 V N 0.815 120.723 119.914 -0.009 0.000 2.427 73 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 73 V C 2.245 178.298 176.094 -0.069 0.000 1.051 73 V CA 1.890 64.182 62.300 -0.014 0.000 1.048 73 V CB -0.433 31.382 31.823 -0.013 0.000 0.666 73 V HN 0.239 nan 8.190 nan 0.000 0.456 74 R N -0.284 120.168 120.500 -0.081 0.000 2.096 74 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 74 R C 2.538 178.812 176.300 -0.043 0.000 1.127 74 R CA 1.257 57.300 56.100 -0.095 0.000 0.968 74 R CB -0.432 29.816 30.300 -0.087 0.000 0.861 74 R HN 0.349 nan 8.270 nan 0.000 0.440 75 R N 1.504 121.989 120.500 -0.025 0.000 2.073 75 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 75 R C 2.206 178.555 176.300 0.082 0.000 1.134 75 R CA 1.421 57.529 56.100 0.012 0.000 0.952 75 R CB -0.588 29.708 30.300 -0.007 0.000 0.850 75 R HN 0.208 nan 8.270 nan 0.000 0.433 76 L N 1.161 122.419 121.223 0.059 0.000 2.012 76 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 76 L C 2.425 179.357 176.870 0.103 0.000 1.073 76 L CA 2.482 57.376 54.840 0.090 0.000 0.748 76 L CB -0.885 41.237 42.059 0.105 0.000 0.891 76 L HN 0.245 nan 8.230 nan 0.000 0.431 77 A N -1.420 121.427 122.820 0.045 0.000 1.902 77 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 77 A C 2.314 179.886 177.584 -0.021 0.000 1.181 77 A CA 1.839 53.867 52.037 -0.016 0.000 0.623 77 A CB -1.287 17.542 19.000 -0.284 0.000 0.818 77 A HN 0.699 nan 8.150 nan 0.000 0.443 78 Y N 1.176 121.402 120.300 -0.123 0.000 2.097 78 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 78 Y C 1.970 177.826 175.900 -0.073 0.000 1.152 78 Y CA 2.222 60.246 58.100 -0.127 0.000 1.136 78 Y CB -0.248 38.148 38.460 -0.106 0.000 0.975 78 Y HN 0.349 nan 8.280 nan 0.000 0.498 79 D N 0.433 120.875 120.400 0.070 0.000 2.104 79 D HA -0.220 4.420 4.640 -0.001 0.000 0.194 79 D C 2.326 178.581 176.300 -0.074 0.000 0.994 79 D CA 2.073 56.071 54.000 -0.003 0.000 0.830 79 D CB -0.430 40.426 40.800 0.092 0.000 0.959 79 D HN 0.484 nan 8.370 nan 0.000 0.452 80 I N 1.068 121.630 120.570 -0.014 0.000 2.179 80 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 80 I C 2.494 178.565 176.117 -0.076 0.000 1.088 80 I CA 1.043 62.343 61.300 0.000 0.000 1.357 80 I CB -0.227 37.824 38.000 0.085 0.000 1.051 80 I HN -0.074 nan 8.210 nan 0.000 0.409 81 A N 0.101 122.848 122.820 -0.122 0.000 1.883 81 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 81 A C 2.299 179.773 177.584 -0.183 0.000 1.186 81 A CA 1.475 53.423 52.037 -0.149 0.000 0.624 81 A CB -0.518 18.329 19.000 -0.254 0.000 0.822 81 A HN 0.397 nan 8.150 nan 0.000 0.444 82 Q N -0.690 118.923 119.800 -0.312 0.000 2.050 82 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 82 Q C 2.301 178.204 176.000 -0.161 0.000 0.980 82 Q CA 2.100 57.722 55.803 -0.302 0.000 0.840 82 Q CB -0.966 27.471 28.738 -0.503 0.000 0.898 82 Q HN 0.674 nan 8.270 nan 0.000 0.424 83 T N 1.757 116.233 114.554 -0.131 0.000 2.674 83 T HA -0.151 4.199 4.350 -0.001 0.000 0.265 83 T C 1.925 176.584 174.700 -0.069 0.000 1.039 83 T CA 1.307 63.362 62.100 -0.075 0.000 1.150 83 T CB -0.118 68.718 68.868 -0.053 0.000 0.864 83 T HN 0.333 nan 8.240 nan 0.000 0.427 84 Q N 0.485 120.208 119.800 -0.128 0.000 2.119 84 Q HA 0.050 4.389 4.340 -0.001 0.000 0.201 84 Q C 2.739 178.750 176.000 0.020 0.000 0.972 84 Q CA 1.179 56.865 55.803 -0.195 0.000 0.847 84 Q CB -0.290 28.170 28.738 -0.462 0.000 0.903 84 Q HN 0.532 nan 8.270 nan 0.000 0.433 85 A N 1.689 124.499 122.820 -0.016 0.000 1.902 85 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 85 A C 1.853 179.427 177.584 -0.017 0.000 1.181 85 A CA 1.890 53.928 52.037 0.002 0.000 0.623 85 A CB -0.727 18.268 19.000 -0.009 0.000 0.818 85 A HN 0.382 nan 8.150 nan 0.000 0.443 86 N N -0.508 118.171 118.700 -0.034 0.000 2.084 86 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 86 N C 1.926 177.394 175.510 -0.070 0.000 1.030 86 N CA 1.978 54.996 53.050 -0.054 0.000 0.849 86 N CB -0.283 38.174 38.487 -0.051 0.000 1.012 86 N HN 0.630 nan 8.380 nan 0.000 0.423 87 Q N -0.298 119.498 119.800 -0.007 0.000 2.079 87 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 87 Q C 2.173 178.096 176.000 -0.129 0.000 0.974 87 Q CA 1.037 56.825 55.803 -0.025 0.000 0.840 87 Q CB -0.130 28.702 28.738 0.156 0.000 0.898 87 Q HN 0.372 nan 8.270 nan 0.000 0.430 88 R N 0.730 121.224 120.500 -0.010 0.000 2.083 88 R HA -0.095 4.245 4.340 -0.001 0.000 0.237 88 R C 1.061 177.243 176.300 -0.196 0.000 1.137 88 R CA 1.169 57.202 56.100 -0.113 0.000 0.951 88 R CB -0.564 29.741 30.300 0.009 0.000 0.851 88 R HN 0.209 nan 8.270 nan 0.000 0.434 93 G N 1.486 110.095 108.800 -0.318 0.000 2.440 93 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 93 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 93 G C 1.078 175.816 174.900 -0.271 0.000 1.154 93 G CA 1.044 45.976 45.100 -0.280 0.000 0.767 93 G HN 0.282 nan 8.290 nan 0.000 0.552 94 W N 0.808 121.816 121.300 -0.488 0.000 2.355 94 W HA 0.069 4.729 4.660 -0.001 0.000 0.309 94 W C 2.588 178.514 176.519 -0.989 0.000 1.206 94 W CA 0.291 57.023 57.345 -1.021 0.000 1.284 94 W CB -1.382 27.346 29.460 -1.220 0.000 1.145 94 W HN 0.163 nan 8.180 nan 0.000 0.502 95 L N 0.016 121.104 121.223 -0.225 0.000 2.012 95 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 95 L C 2.203 179.078 176.870 0.008 0.000 1.073 95 L CA 1.612 56.464 54.840 0.020 0.000 0.748 95 L CB -0.926 41.155 42.059 0.038 0.000 0.891 95 L HN -0.117 nan 8.230 nan 0.000 0.431 96 D N -0.142 120.217 120.400 -0.068 0.000 2.097 96 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 96 D C 2.056 178.341 176.300 -0.024 0.000 0.989 96 D CA 1.093 55.070 54.000 -0.038 0.000 0.827 96 D CB -0.216 40.548 40.800 -0.060 0.000 0.966 96 D HN 0.139 nan 8.370 nan 0.000 0.456 97 L N 0.018 121.182 121.223 -0.098 0.000 2.083 97 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 97 L C 1.590 178.514 176.870 0.090 0.000 1.083 97 L CA 1.356 56.161 54.840 -0.058 0.000 0.752 97 L CB -0.496 41.481 42.059 -0.137 0.000 0.899 97 L HN 0.101 nan 8.230 nan 0.000 0.433 98 W N 0.241 121.572 121.300 0.052 0.000 3.077 98 W HA 0.378 5.037 4.660 -0.002 0.000 0.245 98 W C 1.559 178.088 176.519 0.017 0.000 1.316 98 W CA 0.436 57.797 57.345 0.026 0.000 1.537 98 W CB -1.370 28.104 29.460 0.024 0.000 1.131 98 W HN 0.403 nan 8.180 nan 0.000 0.695 99 A N 0.178 123.117 122.820 0.198 0.000 2.822 99 A HA -0.240 4.079 4.320 -0.001 0.000 0.287 99 A C -0.140 177.515 177.584 0.118 0.000 1.479 99 A CA 0.901 53.010 52.037 0.120 0.000 0.779 99 A CB -2.239 16.816 19.000 0.093 0.000 1.022 99 A HN 0.206 nan 8.150 nan 0.000 0.532 100 L N -0.560 120.752 121.223 0.149 0.000 2.325 100 L HA 0.567 4.906 4.340 -0.001 0.000 0.278 100 L C -2.017 174.904 176.870 0.084 0.000 1.023 100 L CA -2.541 52.373 54.840 0.124 0.000 0.811 100 L CB 1.350 43.515 42.059 0.177 0.000 1.249 100 L HN 0.066 nan 8.230 nan 0.000 0.431 101 P HA 0.096 nan 4.420 nan 0.000 0.269 101 P C -0.267 177.056 177.300 0.039 0.000 1.209 101 P CA -0.208 62.918 63.100 0.042 0.000 0.776 101 P CB 0.617 32.339 31.700 0.037 0.000 0.876 102 K N 0.232 120.645 120.400 0.022 0.000 2.418 102 K HA 0.106 4.425 4.320 -0.001 0.000 0.195 102 K C 0.134 176.743 176.600 0.015 0.000 1.035 102 K CA 0.452 56.746 56.287 0.011 0.000 1.003 102 K CB 0.154 32.651 32.500 -0.006 0.000 0.793 102 K HN 0.229 nan 8.250 nan 0.000 0.494 103 V N 0.240 120.167 119.914 0.023 0.000 2.628 103 V HA 0.232 4.351 4.120 -0.001 0.000 0.306 103 V C -0.111 176.005 176.094 0.037 0.000 1.045 103 V CA -0.873 61.444 62.300 0.028 0.000 0.905 103 V CB 1.805 33.641 31.823 0.023 0.000 0.997 103 V HN -0.009 nan 8.190 nan 0.000 0.436 107 P HA 0.207 nan 4.420 nan 0.000 0.267 107 P C -2.306 175.041 177.300 0.078 0.000 1.201 107 P CA -0.598 62.534 63.100 0.053 0.000 0.775 107 P CB -0.120 31.601 31.700 0.035 0.000 0.854 131 T N -1.328 113.234 114.554 0.012 0.000 2.816 131 T HA 0.429 4.779 4.350 -0.001 0.000 0.282 131 T C 0.764 175.488 174.700 0.041 0.000 0.993 131 T CA 0.740 62.850 62.100 0.016 0.000 0.994 131 T CB 1.002 69.891 68.868 0.035 0.000 1.025 131 T HN 0.646 nan 8.240 nan 0.000 0.529 132 D N 0.804 121.224 120.400 0.033 0.000 2.123 132 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 132 D C 2.267 178.596 176.300 0.049 0.000 0.992 132 D CA 1.788 55.810 54.000 0.036 0.000 0.833 132 D CB -0.582 40.234 40.800 0.026 0.000 0.954 132 D HN 0.715 nan 8.370 nan 0.000 0.455 133 A N 0.195 123.047 122.820 0.053 0.000 1.908 133 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 133 A C 1.363 178.999 177.584 0.086 0.000 1.181 133 A CA 1.111 53.182 52.037 0.056 0.000 0.627 133 A CB -0.527 18.502 19.000 0.048 0.000 0.818 133 A HN 0.353 nan 8.150 nan 0.000 0.445 137 K N 1.889 122.336 120.400 0.077 0.000 2.020 137 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 137 K C 2.054 178.710 176.600 0.092 0.000 1.050 137 K CA 1.817 58.125 56.287 0.036 0.000 0.929 137 K CB -0.127 32.352 32.500 -0.035 0.000 0.714 137 K HN 0.065 nan 8.250 nan 0.000 0.443 138 L N 1.105 122.486 121.223 0.262 0.000 2.043 138 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 138 L C 2.171 179.132 176.870 0.151 0.000 1.075 138 L CA 2.446 57.469 54.840 0.305 0.000 0.752 138 L CB -1.102 41.131 42.059 0.289 0.000 0.891 138 L HN 0.362 nan 8.230 nan 0.000 0.432 139 G N -2.466 106.397 108.800 0.105 0.000 2.559 139 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 139 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 139 G C 1.397 176.322 174.900 0.042 0.000 1.126 139 G CA 1.022 46.160 45.100 0.064 0.000 0.778 139 G HN 0.555 nan 8.290 nan 0.000 0.543 140 T N -1.671 112.905 114.554 0.037 0.000 3.057 140 T HA 0.370 4.719 4.350 -0.001 0.000 0.254 140 T C 1.003 175.710 174.700 0.011 0.000 1.094 140 T CA -0.309 61.799 62.100 0.014 0.000 1.088 140 T CB -0.003 68.864 68.868 -0.003 0.000 0.934 140 T HN 0.065 nan 8.240 nan 0.000 0.497 141 L N 1.840 123.078 121.223 0.027 0.000 2.421 141 L HA 0.541 4.881 4.340 -0.001 0.000 0.263 141 L C -0.271 176.615 176.870 0.026 0.000 1.122 141 L CA -0.886 53.968 54.840 0.024 0.000 0.804 141 L CB 0.725 42.812 42.059 0.047 0.000 1.150 141 L HN 0.209 nan 8.230 nan 0.000 0.457 142 D N 0.345 120.756 120.400 0.019 0.000 2.527 142 D HA 0.435 5.074 4.640 -0.001 0.000 0.233 142 D C 0.452 176.761 176.300 0.015 0.000 1.063 142 D CA 0.261 54.269 54.000 0.013 0.000 0.880 142 D CB 1.988 42.791 40.800 0.005 0.000 1.457 142 D HN 0.707 nan 8.370 nan 0.000 0.475 143 G N 1.826 110.631 108.800 0.008 0.000 2.672 143 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.324 143 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.324 143 G C 1.100 176.011 174.900 0.018 0.000 1.286 143 G CA 1.138 46.242 45.100 0.007 0.000 1.004 143 G HN 0.593 nan 8.290 nan 0.000 0.548 144 K N 0.040 120.451 120.400 0.019 0.000 2.063 144 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 144 K C 2.835 179.462 176.600 0.046 0.000 1.048 144 K CA 2.090 58.394 56.287 0.028 0.000 0.928 144 K CB -0.271 32.242 32.500 0.022 0.000 0.713 144 K HN 0.655 nan 8.250 nan 0.000 0.442 145 Q N -0.456 119.369 119.800 0.042 0.000 2.084 145 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 145 Q C 2.120 178.181 176.000 0.101 0.000 0.978 145 Q CA 1.437 57.274 55.803 0.056 0.000 0.844 145 Q CB -0.133 28.621 28.738 0.026 0.000 0.898 145 Q HN 0.387 nan 8.270 nan 0.000 0.426 146 A N 1.359 124.232 122.820 0.088 0.000 1.902 146 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 146 A C 1.836 179.507 177.584 0.145 0.000 1.181 146 A CA 1.668 53.778 52.037 0.123 0.000 0.623 146 A CB -0.475 18.564 19.000 0.064 0.000 0.818 146 A HN 0.355 nan 8.150 nan 0.000 0.443 147 E N -0.445 119.813 120.200 0.096 0.000 2.038 147 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 147 E C 2.002 178.694 176.600 0.152 0.000 1.000 147 E CA 1.511 57.975 56.400 0.106 0.000 0.803 147 E CB -0.367 29.369 29.700 0.060 0.000 0.750 147 E HN 0.368 nan 8.360 nan 0.000 0.448 148 V N 0.549 120.541 119.914 0.129 0.000 2.287 148 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 148 V C 2.083 178.277 176.094 0.168 0.000 1.053 148 V CA 1.915 64.290 62.300 0.125 0.000 1.027 148 V CB -0.546 31.340 31.823 0.106 0.000 0.646 148 V HN 0.315 nan 8.190 nan 0.000 0.447 149 Y N -0.330 120.011 120.300 0.068 0.000 2.200 149 Y HA -0.254 4.295 4.550 -0.001 0.000 0.290 149 Y C 2.425 178.370 175.900 0.075 0.000 1.137 149 Y CA 1.451 59.589 58.100 0.063 0.000 1.163 149 Y CB -0.668 37.828 38.460 0.060 0.000 0.988 149 Y HN 0.385 nan 8.280 nan 0.000 0.518 150 Y N 0.153 120.411 120.300 -0.070 0.000 2.128 150 Y HA -0.289 4.260 4.550 -0.002 0.000 0.284 150 Y C 2.104 177.908 175.900 -0.161 0.000 1.154 150 Y CA 2.163 60.174 58.100 -0.149 0.000 1.149 150 Y CB -0.699 37.720 38.460 -0.069 0.000 0.976 150 Y HN 0.129 nan 8.280 nan 0.000 0.505 151 L N -0.091 121.079 121.223 -0.090 0.000 2.083 151 L HA -0.267 4.073 4.340 -0.001 0.000 0.209 151 L C 2.517 179.258 176.870 -0.214 0.000 1.083 151 L CA 1.707 56.441 54.840 -0.176 0.000 0.752 151 L CB -0.610 41.438 42.059 -0.019 0.000 0.899 151 L HN 0.317 nan 8.230 nan 0.000 0.433 152 Q N -0.362 119.343 119.800 -0.159 0.000 2.046 152 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 152 Q C 1.077 176.948 176.000 -0.216 0.000 0.975 152 Q CA 0.664 56.384 55.803 -0.138 0.000 0.836 152 Q CB -0.018 28.703 28.738 -0.028 0.000 0.896 152 Q HN 0.397 nan 8.270 nan 0.000 0.428 156 E N 1.539 121.746 120.200 0.011 0.000 2.085 156 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 156 E C 1.801 178.491 176.600 0.149 0.000 0.994 156 E CA 1.251 57.699 56.400 0.079 0.000 0.801 156 E CB -0.358 29.382 29.700 0.068 0.000 0.743 156 E HN 0.541 nan 8.360 nan 0.000 0.453 157 H N -0.084 119.020 119.070 0.058 0.000 2.319 157 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 157 H C 2.036 177.569 175.328 0.342 0.000 1.092 157 H CA 1.777 57.921 56.048 0.160 0.000 1.302 157 H CB 0.173 29.965 29.762 0.050 0.000 1.373 157 H HN 0.217 nan 8.280 nan 0.000 0.497 158 H N 0.398 119.598 119.070 0.216 0.000 2.353 158 H HA -0.034 4.521 4.556 -0.001 0.000 0.300 158 H C 2.569 177.962 175.328 0.109 0.000 1.090 158 H CA 1.157 57.295 56.048 0.150 0.000 1.327 158 H CB -0.057 29.757 29.762 0.086 0.000 1.383 158 H HN 0.272 nan 8.280 nan 0.000 0.508 159 R N -0.608 120.024 120.500 0.220 0.000 2.091 159 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 159 R C 2.533 178.905 176.300 0.120 0.000 1.136 159 R CA 1.209 57.394 56.100 0.141 0.000 0.959 159 R CB -0.637 29.732 30.300 0.113 0.000 0.856 159 R HN 0.392 nan 8.270 nan 0.000 0.437 160 G N 0.090 108.962 108.800 0.120 0.000 2.418 160 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 160 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 160 G C 1.513 176.424 174.900 0.018 0.000 1.158 160 G CA 0.800 45.958 45.100 0.096 0.000 0.771 160 G HN 0.461 nan 8.290 nan 0.000 0.545 161 G N 0.392 109.154 108.800 -0.063 0.000 2.422 161 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.218 161 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.218 161 G C 1.780 176.686 174.900 0.010 0.000 1.146 161 G CA 1.171 46.159 45.100 -0.186 0.000 0.769 161 G HN 0.316 nan 8.290 nan 0.000 0.547 162 V N 0.837 120.786 119.914 0.058 0.000 2.295 162 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 162 V C 1.795 177.950 176.094 0.101 0.000 1.049 162 V CA 1.604 63.951 62.300 0.078 0.000 1.024 162 V CB -0.724 31.148 31.823 0.082 0.000 0.648 162 V HN 0.595 nan 8.190 nan 0.000 0.447 166 K N 0.612 120.979 120.400 -0.055 0.000 2.103 166 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 166 K C 2.008 178.548 176.600 -0.100 0.000 1.048 166 K CA 1.429 57.668 56.287 -0.080 0.000 0.930 166 K CB -0.260 32.201 32.500 -0.065 0.000 0.716 166 K HN 0.492 nan 8.250 nan 0.000 0.444 167 G N 1.015 109.754 108.800 -0.103 0.000 2.440 167 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 167 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 167 G C 1.710 176.682 174.900 0.120 0.000 1.154 167 G CA 1.060 46.156 45.100 -0.006 0.000 0.767 167 G HN 0.444 nan 8.290 nan 0.000 0.552 168 c N 0.042 118.606 118.600 -0.060 0.000 2.440 168 c HA 0.055 4.624 4.570 -0.001 0.000 0.278 168 c C 3.072 177.010 174.090 -0.254 0.000 1.295 168 c CA 1.002 57.110 56.329 -0.368 0.000 1.738 168 c CB -1.011 40.721 42.510 -1.295 0.000 1.987 168 c HN 0.247 nan 8.230 nan 0.000 0.492 169 V N 1.018 120.807 119.914 -0.208 0.000 2.324 169 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 169 V C 2.466 178.512 176.094 -0.081 0.000 1.060 169 V CA 2.536 64.761 62.300 -0.125 0.000 1.042 169 V CB -0.778 30.991 31.823 -0.090 0.000 0.650 169 V HN 0.624 nan 8.190 nan 0.000 0.450 170 E N -0.472 119.693 120.200 -0.059 0.000 2.107 170 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 170 E C 2.356 178.944 176.600 -0.020 0.000 0.982 170 E CA 0.948 57.328 56.400 -0.033 0.000 0.809 170 E CB -0.012 29.674 29.700 -0.025 0.000 0.756 170 E HN 0.561 nan 8.360 nan 0.000 0.459 171 R N -0.700 119.798 120.500 -0.003 0.000 2.287 171 R HA 0.207 4.546 4.340 -0.001 0.000 0.197 171 R C 0.552 176.833 176.300 -0.031 0.000 0.900 171 R CA -0.220 55.893 56.100 0.023 0.000 1.052 171 R CB 0.429 30.814 30.300 0.141 0.000 1.117 171 R HN 0.005 nan 8.270 nan 0.000 0.568 172 c N 1.811 120.357 118.600 -0.090 0.000 2.662 172 c HA 0.058 4.627 4.570 -0.001 0.000 0.420 172 c C 2.110 176.134 174.090 -0.111 0.000 1.314 172 c CA 0.206 56.457 56.329 -0.130 0.000 1.963 172 c CB 0.984 43.386 42.510 -0.180 0.000 2.686 172 c HN 0.564 nan 8.230 nan 0.000 0.609 173 T N -0.900 113.578 114.554 -0.127 0.000 3.022 173 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 173 T C 0.209 174.823 174.700 -0.144 0.000 1.060 173 T CA 0.133 62.158 62.100 -0.126 0.000 1.013 173 T CB -0.046 68.742 68.868 -0.133 0.000 0.982 173 T HN 0.375 nan 8.240 nan 0.000 0.508 174 V N 2.591 122.405 119.914 -0.166 0.000 2.432 174 V HA 0.532 4.652 4.120 -0.001 0.000 0.271 174 V C 1.931 177.935 176.094 -0.149 0.000 1.046 174 V CA -0.136 62.058 62.300 -0.176 0.000 0.945 174 V CB 0.654 32.361 31.823 -0.193 0.000 0.992 174 V HN 0.516 nan 8.190 nan 0.000 0.471 175 G N 4.181 112.904 108.800 -0.128 0.000 2.529 175 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 175 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 175 G C 1.506 176.347 174.900 -0.098 0.000 1.177 175 G CA 1.548 46.589 45.100 -0.097 0.000 0.773 175 G HN 0.874 nan 8.290 nan 0.000 0.573 176 V N -1.148 118.676 119.914 -0.151 0.000 2.626 176 V HA -0.028 4.091 4.120 -0.001 0.000 0.252 176 V C 2.288 178.317 176.094 -0.109 0.000 1.067 176 V CA 2.472 64.697 62.300 -0.126 0.000 1.081 176 V CB -0.485 31.235 31.823 -0.171 0.000 0.686 176 V HN 0.512 nan 8.190 nan 0.000 0.468 177 E N 0.865 120.912 120.200 -0.256 0.000 2.072 177 E HA -0.210 4.139 4.350 -0.001 0.000 0.190 177 E C 2.335 178.950 176.600 0.025 0.000 0.982 177 E CA 1.194 57.578 56.400 -0.026 0.000 0.803 177 E CB -0.163 29.529 29.700 -0.014 0.000 0.755 177 E HN 0.671 nan 8.360 nan 0.000 0.453 178 K N 0.831 121.193 120.400 -0.063 0.000 2.032 178 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 178 K C 2.424 179.003 176.600 -0.035 0.000 1.048 178 K CA 1.408 57.646 56.287 -0.082 0.000 0.927 178 K CB -0.143 32.307 32.500 -0.083 0.000 0.712 178 K HN -0.012 nan 8.250 nan 0.000 0.441 179 R N 0.763 121.263 120.500 -0.001 0.000 2.083 179 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 179 R C 2.427 178.770 176.300 0.072 0.000 1.137 179 R CA 1.605 57.723 56.100 0.030 0.000 0.951 179 R CB -0.442 29.882 30.300 0.039 0.000 0.851 179 R HN 0.264 nan 8.270 nan 0.000 0.434 180 L N 0.885 122.192 121.223 0.139 0.000 2.017 180 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 180 L C 2.402 179.365 176.870 0.154 0.000 1.073 180 L CA 2.263 57.222 54.840 0.198 0.000 0.745 180 L CB -0.727 41.548 42.059 0.359 0.000 0.894 180 L HN 0.253 nan 8.230 nan 0.000 0.432 181 A N -0.462 122.417 122.820 0.098 0.000 1.883 181 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 181 A C 2.531 180.113 177.584 -0.004 0.000 1.186 181 A CA 2.021 54.051 52.037 -0.010 0.000 0.624 181 A CB -0.737 18.058 19.000 -0.342 0.000 0.822 181 A HN 0.515 nan 8.150 nan 0.000 0.444 182 R N -0.310 120.182 120.500 -0.013 0.000 2.096 182 R HA -0.081 4.259 4.340 -0.001 0.000 0.240 182 R C 1.500 177.815 176.300 0.024 0.000 1.139 182 R CA 1.085 57.183 56.100 -0.002 0.000 0.952 182 R CB -0.753 29.545 30.300 -0.005 0.000 0.854 182 R HN 0.524 nan 8.270 nan 0.000 0.436 186 E N 1.488 121.708 120.200 0.032 0.000 2.047 186 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 186 E C 2.198 178.820 176.600 0.037 0.000 0.987 186 E CA 1.890 58.310 56.400 0.033 0.000 0.799 186 E CB -0.059 29.660 29.700 0.031 0.000 0.752 186 E HN 0.736 nan 8.360 nan 0.000 0.449 187 S N 0.899 116.620 115.700 0.034 0.000 2.368 187 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 187 S C 1.990 176.613 174.600 0.038 0.000 1.029 187 S CA 0.876 59.098 58.200 0.036 0.000 0.988 187 S CB -0.301 62.918 63.200 0.032 0.000 0.838 187 S HN 0.205 nan 8.310 nan 0.000 0.462 188 Q N 0.915 120.710 119.800 -0.008 0.000 2.119 188 Q HA -0.049 4.290 4.340 -0.001 0.000 0.201 188 Q C 2.335 178.403 176.000 0.113 0.000 0.972 188 Q CA 1.341 57.115 55.803 -0.048 0.000 0.847 188 Q CB -0.205 28.383 28.738 -0.250 0.000 0.903 188 Q HN 0.709 nan 8.270 nan 0.000 0.433 189 E N 0.274 120.519 120.200 0.076 0.000 2.077 189 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 189 E C 2.157 178.809 176.600 0.086 0.000 0.989 189 E CA 1.197 57.648 56.400 0.084 0.000 0.800 189 E CB 0.022 29.757 29.700 0.059 0.000 0.746 189 E HN 0.173 nan 8.360 nan 0.000 0.452 190 S N 0.895 116.641 115.700 0.076 0.000 2.368 190 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 190 S C 1.819 176.469 174.600 0.084 0.000 1.030 190 S CA 1.113 59.354 58.200 0.068 0.000 0.999 190 S CB -0.165 63.069 63.200 0.057 0.000 0.844 190 S HN 0.271 nan 8.310 nan 0.000 0.459 191 E N 0.701 120.976 120.200 0.126 0.000 2.110 191 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 191 E C 1.936 178.595 176.600 0.098 0.000 0.988 191 E CA 0.848 57.334 56.400 0.142 0.000 0.804 191 E CB -0.252 29.602 29.700 0.255 0.000 0.745 191 E HN 0.461 nan 8.360 nan 0.000 0.458 192 I N 0.904 121.554 120.570 0.135 0.000 2.163 192 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 192 I C 2.465 178.604 176.117 0.037 0.000 1.085 192 I CA 1.283 62.623 61.300 0.066 0.000 1.347 192 I CB -0.192 37.867 38.000 0.099 0.000 1.044 192 I HN 0.056 nan 8.210 nan 0.000 0.408 193 R N 0.333 120.862 120.500 0.049 0.000 2.073 193 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 193 R C 1.167 177.483 176.300 0.028 0.000 1.134 193 R CA 0.798 56.919 56.100 0.035 0.000 0.952 193 R CB -0.499 29.823 30.300 0.038 0.000 0.850 193 R HN 0.259 nan 8.270 nan 0.000 0.433 197 D N 1.135 121.543 120.400 0.014 0.000 2.123 197 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 197 D C 1.878 178.188 176.300 0.016 0.000 0.992 197 D CA 1.583 55.592 54.000 0.015 0.000 0.833 197 D CB -0.231 40.580 40.800 0.017 0.000 0.954 197 D HN 0.526 nan 8.370 nan 0.000 0.455 198 L N 0.051 121.284 121.223 0.018 0.000 2.093 198 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 198 L C 2.544 179.428 176.870 0.023 0.000 1.085 198 L CA 0.504 55.357 54.840 0.022 0.000 0.755 198 L CB -0.344 41.732 42.059 0.029 0.000 0.904 198 L HN 0.048 nan 8.230 nan 0.000 0.435 199 L N -0.245 120.989 121.223 0.019 0.000 2.012 199 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 199 L C 2.916 179.799 176.870 0.020 0.000 1.073 199 L CA 1.380 56.232 54.840 0.020 0.000 0.748 199 L CB -0.684 41.382 42.059 0.012 0.000 0.891 199 L HN 0.254 nan 8.230 nan 0.000 0.431 200 A N -0.231 122.599 122.820 0.017 0.000 1.883 200 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 200 A C 2.132 179.726 177.584 0.016 0.000 1.186 200 A CA 1.906 53.953 52.037 0.016 0.000 0.624 200 A CB -0.580 18.429 19.000 0.015 0.000 0.822 200 A HN 0.480 nan 8.150 nan 0.000 0.444 201 E N -0.695 119.515 120.200 0.016 0.000 2.171 201 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 201 E C 1.807 178.417 176.600 0.017 0.000 0.997 201 E CA 1.217 57.627 56.400 0.015 0.000 0.810 201 E CB -0.135 29.574 29.700 0.015 0.000 0.738 201 E HN 0.527 nan 8.360 nan 0.000 0.467 202 R N -0.611 119.901 120.500 0.020 0.000 2.356 202 R HA 0.104 4.443 4.340 -0.001 0.000 0.234 202 R C 0.793 177.106 176.300 0.023 0.000 0.929 202 R CA 0.422 56.536 56.100 0.023 0.000 1.084 202 R CB 0.599 30.917 30.300 0.030 0.000 1.105 202 R HN 0.195 nan 8.270 nan 0.000 0.515 203 G N 0.361 109.173 108.800 0.020 0.000 2.198 203 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 203 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 203 G C -0.011 174.903 174.900 0.022 0.000 1.025 203 G CA 0.315 45.427 45.100 0.019 0.000 0.769 203 G HN 0.523 nan 8.290 nan 0.000 0.507 204 A N -1.186 121.649 122.820 0.025 0.000 2.437 204 A HA 0.978 5.298 4.320 -0.001 0.000 0.292 204 A C 0.048 177.646 177.584 0.024 0.000 1.173 204 A CA -0.386 51.668 52.037 0.029 0.000 0.785 204 A CB 1.476 20.500 19.000 0.039 0.000 1.351 204 A HN 0.397 nan 8.150 nan 0.000 0.431 205 K N -0.191 120.224 120.400 0.024 0.000 2.372 205 K HA 0.495 4.815 4.320 -0.001 0.000 0.251 205 K C -1.180 175.423 176.600 0.006 0.000 1.055 205 K CA -0.943 55.353 56.287 0.015 0.000 0.879 205 K CB 0.806 33.316 32.500 0.017 0.000 1.384 205 K HN 0.632 nan 8.250 nan 0.000 0.465 206 E N 0.882 121.076 120.200 -0.011 0.000 2.481 206 E HA 0.053 4.403 4.350 -0.001 0.000 0.263 206 E C 0.380 176.940 176.600 -0.066 0.000 0.992 206 E CA 0.313 56.686 56.400 -0.045 0.000 0.938 206 E CB -0.022 29.648 29.700 -0.050 0.000 0.933 206 E HN 0.638 nan 8.360 nan 0.000 0.453 207 G N 1.245 109.995 108.800 -0.083 0.000 2.630 207 G HA2 0.017 3.977 3.960 -0.001 0.000 0.236 207 G HA3 0.017 3.977 3.960 -0.001 0.000 0.236 207 G C -0.419 174.359 174.900 -0.203 0.000 1.248 207 G CA -0.324 44.744 45.100 -0.054 0.000 0.844 207 G HN 0.684 nan 8.290 nan 0.000 0.588 208 H N 0.258 119.187 119.070 -0.236 0.000 3.038 208 H HA 0.007 4.563 4.556 -0.001 0.000 0.338 208 H C 0.478 175.423 175.328 -0.637 0.000 1.041 208 H CA 0.158 55.981 56.048 -0.376 0.000 1.394 208 H CB 0.257 29.802 29.762 -0.362 0.000 1.357 208 H HN 0.462 nan 8.280 nan 0.000 0.600 209 H N 5.662 124.253 119.070 -0.798 0.000 3.015 209 H HA 0.014 4.569 4.556 -0.001 0.000 0.268 209 H C 0.513 175.526 175.328 -0.525 0.000 1.113 209 H CA 0.066 55.803 56.048 -0.518 0.000 1.479 209 H CB 0.410 29.965 29.762 -0.345 0.000 1.493 209 H HN 0.770 nan 8.280 nan 0.000 0.486 210 H N 2.404 121.396 119.070 -0.130 0.000 2.575 210 H HA 0.093 4.648 4.556 -0.001 0.000 0.267 210 H C 0.429 175.458 175.328 -0.498 0.000 0.966 210 H CA 0.333 56.208 56.048 -0.289 0.000 1.165 210 H CB 0.936 30.450 29.762 -0.414 0.000 1.433 210 H HN 0.632 nan 8.280 nan 0.000 0.544 211 H N 0.000 119.167 119.070 0.162 0.000 2.539 211 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 211 H CA 0.000 56.113 56.048 0.109 0.000 1.023 211 H CB 0.000 29.824 29.762 0.103 0.000 1.292 211 H HN 0.000 nan 8.280 nan 0.000 0.496