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 2hd0_1_K DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.257 58.200 0.096 0.000 1.107 2 S CB 0.000 63.262 63.200 0.103 0.000 0.593 3 H N 1.942 121.033 119.070 0.035 0.000 2.491 3 H HA 0.356 4.913 4.556 0.000 0.000 0.290 3 H C 0.981 176.318 175.328 0.015 0.000 1.050 3 H CA 1.474 57.535 56.048 0.022 0.000 1.309 3 H CB -0.002 29.771 29.762 0.018 0.000 1.392 3 H HN 0.234 nan 8.280 nan 0.000 0.554 95 A N 1.683 124.460 122.820 -0.072 0.000 2.822 95 A HA -0.174 4.146 4.320 0.000 0.000 0.287 95 A C 0.326 177.905 177.584 -0.009 0.000 1.479 95 A CA 1.230 53.221 52.037 -0.076 0.000 0.779 95 A CB -1.970 16.989 19.000 -0.068 0.000 1.022 95 A HN 0.284 nan 8.150 nan 0.000 0.532 96 S N -1.470 114.235 115.700 0.009 0.000 2.541 96 S HA 0.621 5.091 4.470 0.000 0.000 0.283 96 S C 0.994 175.601 174.600 0.011 0.000 1.196 96 S CA -0.339 57.877 58.200 0.027 0.000 1.062 96 S CB 0.631 63.864 63.200 0.055 0.000 1.009 96 S HN 0.663 nan 8.310 nan 0.000 0.502 97 L N 4.143 125.368 121.223 0.002 0.000 2.418 97 L HA 0.357 4.697 4.340 0.000 0.000 0.218 97 L C 0.141 177.011 176.870 -0.001 0.000 1.125 97 L CA 0.956 55.794 54.840 -0.002 0.000 0.835 97 L CB -0.365 41.688 42.059 -0.011 0.000 0.953 97 L HN 0.567 nan 8.230 nan 0.000 0.454 98 L N 0.023 121.246 121.223 0.000 0.000 2.313 98 L HA 0.441 4.781 4.340 0.000 0.000 0.283 98 L C 0.711 177.586 176.870 0.009 0.000 1.013 98 L CA -0.558 54.281 54.840 -0.003 0.000 0.816 98 L CB 1.164 43.212 42.059 -0.018 0.000 1.236 98 L HN -0.133 nan 8.230 nan 0.000 0.419 99 K N 3.900 124.306 120.400 0.010 0.000 2.278 99 K HA 0.514 4.835 4.320 0.000 0.000 0.237 99 K C -0.610 175.997 176.600 0.013 0.000 1.229 99 K CA -0.025 56.275 56.287 0.021 0.000 1.155 99 K CB -0.341 32.173 32.500 0.023 0.000 1.590 99 K HN 0.373 nan 8.250 nan 0.000 0.290 100 V N 2.149 122.070 119.914 0.011 0.000 2.841 100 V HA 0.420 4.540 4.120 0.000 0.000 0.310 100 V C -2.653 173.447 176.094 0.011 0.000 1.090 100 V CA -2.372 59.918 62.300 -0.017 0.000 0.930 100 V CB 2.252 34.040 31.823 -0.059 0.000 1.014 100 V HN 0.502 nan 8.190 nan 0.000 0.425 101 P HA 0.052 nan 4.420 nan 0.000 0.266 101 P C 0.192 177.544 177.300 0.088 0.000 1.195 101 P CA 0.135 63.304 63.100 0.115 0.000 0.768 101 P CB 0.360 32.176 31.700 0.194 0.000 0.838 102 Y N 5.386 125.773 120.300 0.146 0.000 2.040 102 Y HA -0.336 4.214 4.550 0.000 0.000 0.275 102 Y C 1.942 177.919 175.900 0.129 0.000 1.171 102 Y CA 2.099 60.279 58.100 0.132 0.000 1.123 102 Y CB -1.198 37.364 38.460 0.169 0.000 0.963 102 Y HN 0.410 nan 8.280 nan 0.000 0.493 103 F N -0.741 119.101 119.950 -0.181 0.000 2.161 103 F HA -0.141 4.386 4.527 0.000 0.000 0.300 103 F C 1.959 177.615 175.800 -0.240 0.000 1.089 103 F CA 1.339 59.167 58.000 -0.286 0.000 1.282 103 F CB -1.799 37.166 39.000 -0.057 0.000 1.010 103 F HN -0.070 nan 8.300 nan 0.000 0.485 104 V N 1.043 120.312 119.914 -1.075 0.000 2.358 104 V HA -0.230 3.890 4.120 0.000 0.000 0.246 104 V C 2.654 178.488 176.094 -0.433 0.000 1.047 104 V CA 2.146 63.952 62.300 -0.823 0.000 1.035 104 V CB -0.812 30.543 31.823 -0.781 0.000 0.658 104 V HN 0.289 nan 8.190 nan 0.000 0.452 105 R N -0.428 119.859 120.500 -0.354 0.000 2.096 105 R HA -0.111 4.229 4.340 0.000 0.000 0.235 105 R C 2.193 178.321 176.300 -0.288 0.000 1.127 105 R CA 1.278 57.226 56.100 -0.254 0.000 0.968 105 R CB -0.519 29.683 30.300 -0.162 0.000 0.861 105 R HN 0.391 nan 8.270 nan 0.000 0.440 106 V N 0.976 120.652 119.914 -0.396 0.000 2.358 106 V HA -0.240 3.881 4.120 0.000 0.000 0.246 106 V C 2.232 178.152 176.094 -0.289 0.000 1.047 106 V CA 1.649 63.735 62.300 -0.357 0.000 1.035 106 V CB -0.452 31.119 31.823 -0.420 0.000 0.658 106 V HN 0.360 nan 8.190 nan 0.000 0.452 107 Q N 0.064 119.705 119.800 -0.264 0.000 2.061 107 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 107 Q C 2.386 178.270 176.000 -0.193 0.000 0.984 107 Q CA 1.878 57.559 55.803 -0.204 0.000 0.846 107 Q CB -0.586 28.039 28.738 -0.189 0.000 0.902 107 Q HN 0.718 nan 8.270 nan 0.000 0.421 108 G N 0.771 109.452 108.800 -0.198 0.000 2.418 108 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 108 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 108 G C 1.348 176.152 174.900 -0.160 0.000 1.158 108 G CA 0.479 45.483 45.100 -0.160 0.000 0.771 108 G HN 0.197 nan 8.290 nan 0.000 0.545 109 L N 0.529 121.635 121.223 -0.194 0.000 2.046 109 L HA 0.123 4.464 4.340 0.000 0.000 0.208 109 L C 2.725 179.446 176.870 -0.248 0.000 1.077 109 L CA 1.309 56.028 54.840 -0.201 0.000 0.747 109 L CB -0.471 41.457 42.059 -0.218 0.000 0.896 109 L HN 0.200 nan 8.230 nan 0.000 0.432 110 L N -1.401 119.622 121.223 -0.333 0.000 2.217 110 L HA -0.125 4.215 4.340 0.000 0.000 0.211 110 L C 2.703 179.453 176.870 -0.201 0.000 1.107 110 L CA 0.558 55.142 54.840 -0.427 0.000 0.783 110 L CB -0.582 41.123 42.059 -0.590 0.000 0.919 110 L HN 0.226 nan 8.230 nan 0.000 0.442 111 R N 0.482 120.895 120.500 -0.145 0.000 2.083 111 R HA -0.152 4.188 4.340 0.000 0.000 0.237 111 R C 2.224 178.496 176.300 -0.046 0.000 1.137 111 R CA 1.569 57.625 56.100 -0.074 0.000 0.951 111 R CB -0.434 29.822 30.300 -0.074 0.000 0.851 111 R HN 0.383 nan 8.270 nan 0.000 0.434 112 I N -0.088 120.444 120.570 -0.064 0.000 2.163 112 I HA -0.334 3.836 4.170 0.000 0.000 0.240 112 I C 2.598 178.714 176.117 -0.003 0.000 1.081 112 I CA 1.004 62.282 61.300 -0.036 0.000 1.353 112 I CB -0.502 37.468 38.000 -0.050 0.000 1.054 112 I HN 0.200 nan 8.210 nan 0.000 0.407 113 C N 1.058 120.350 119.300 -0.013 0.000 2.398 113 C HA -0.242 4.218 4.460 0.000 0.000 0.276 113 C C 3.234 178.316 174.990 0.154 0.000 1.222 113 C CA 1.099 60.166 59.018 0.082 0.000 1.746 113 C CB -1.315 26.469 27.740 0.074 0.000 2.039 113 C HN 0.633 nan 8.230 nan 0.000 0.470 114 A N 0.255 123.156 122.820 0.134 0.000 1.986 114 A HA -0.183 4.137 4.320 0.000 0.000 0.220 114 A C 2.017 179.667 177.584 0.109 0.000 1.171 114 A CA 1.697 53.826 52.037 0.153 0.000 0.640 114 A CB -0.701 18.366 19.000 0.112 0.000 0.811 114 A HN 0.692 nan 8.150 nan 0.000 0.451 115 L N -1.609 119.658 121.223 0.073 0.000 2.261 115 L HA -0.149 4.191 4.340 0.000 0.000 0.216 115 L C 2.295 179.209 176.870 0.074 0.000 1.114 115 L CA 0.922 55.796 54.840 0.058 0.000 0.777 115 L CB -0.296 41.784 42.059 0.034 0.000 0.910 115 L HN 0.454 nan 8.230 nan 0.000 0.440 116 A N -1.025 121.856 122.820 0.101 0.000 2.535 116 A HA 0.108 4.429 4.320 0.000 0.000 0.273 116 A C 2.040 179.741 177.584 0.195 0.000 1.267 116 A CA -0.354 51.755 52.037 0.120 0.000 0.940 116 A CB -0.199 18.855 19.000 0.090 0.000 1.101 116 A HN 0.202 nan 8.150 nan 0.000 0.521 117 R N -0.071 120.538 120.500 0.181 0.000 2.120 117 R HA -0.101 4.239 4.340 0.000 0.000 0.234 117 R C 0.604 176.975 176.300 0.119 0.000 1.123 117 R CA 1.547 57.757 56.100 0.182 0.000 0.975 117 R CB 0.071 30.445 30.300 0.123 0.000 0.866 117 R HN 0.215 nan 8.270 nan 0.000 0.446 118 K N -0.257 120.205 120.400 0.103 0.000 2.447 118 K HA 0.213 4.534 4.320 0.000 0.000 0.205 118 K C 0.063 176.719 176.600 0.093 0.000 1.059 118 K CA -0.095 56.209 56.287 0.029 0.000 1.065 118 K CB 0.692 33.189 32.500 -0.005 0.000 0.885 118 K HN 0.259 nan 8.250 nan 0.000 0.545 119 I N -1.833 118.839 120.570 0.170 0.000 2.834 119 I HA 0.523 4.693 4.170 0.000 0.000 0.305 119 I C 0.111 176.343 176.117 0.191 0.000 1.008 119 I CA -1.288 60.093 61.300 0.136 0.000 1.273 119 I CB 1.079 39.138 38.000 0.098 0.000 1.432 119 I HN -0.127 nan 8.210 nan 0.000 0.557 120 A N 3.493 126.389 122.820 0.127 0.000 2.450 120 A HA 0.481 4.801 4.320 0.000 0.000 0.255 120 A C 1.210 178.851 177.584 0.095 0.000 1.096 120 A CA 0.331 52.444 52.037 0.128 0.000 0.778 120 A CB -0.489 18.562 19.000 0.086 0.000 1.031 120 A HN 1.811 nan 8.150 nan 0.000 0.494 121 G N 1.577 110.423 108.800 0.077 0.000 2.148 121 G HA2 -0.157 3.803 3.960 0.000 0.000 0.254 121 G HA3 -0.157 3.803 3.960 0.000 0.000 0.254 121 G C 1.274 176.084 174.900 -0.151 0.000 0.981 121 G CA 0.941 46.044 45.100 0.005 0.000 0.670 121 G HN 1.860 nan 8.290 nan 0.000 0.528 122 G N 0.837 109.488 108.800 -0.247 0.000 2.442 122 G HA2 -0.188 3.773 3.960 0.000 0.000 0.219 122 G HA3 -0.188 3.773 3.960 0.000 0.000 0.219 122 G C 1.469 176.145 174.900 -0.373 0.000 1.141 122 G CA 1.944 46.882 45.100 -0.269 0.000 0.763 122 G HN 1.011 nan 8.290 nan 0.000 0.554 123 H N -0.868 117.608 119.070 -0.989 0.000 2.421 123 H HA -0.070 4.486 4.556 0.000 0.000 0.298 123 H C 2.088 177.267 175.328 -0.249 0.000 1.087 123 H CA 1.252 57.009 56.048 -0.485 0.000 1.330 123 H CB -1.117 28.378 29.762 -0.444 0.000 1.388 123 H HN 0.559 nan 8.280 nan 0.000 0.526 124 Y N 1.093 120.986 120.300 -0.679 0.000 2.200 124 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 124 Y C 3.067 178.793 175.900 -0.290 0.000 1.137 124 Y CA 1.076 58.873 58.100 -0.505 0.000 1.163 124 Y CB 0.087 38.264 38.460 -0.472 0.000 0.988 124 Y HN 0.226 nan 8.280 nan 0.000 0.518 125 V N -0.356 119.529 119.914 -0.048 0.000 2.453 125 V HA -0.240 3.880 4.120 0.000 0.000 0.247 125 V C 1.698 177.777 176.094 -0.025 0.000 1.048 125 V CA 1.709 63.989 62.300 -0.034 0.000 1.049 125 V CB -0.348 31.469 31.823 -0.010 0.000 0.672 125 V HN 0.425 nan 8.190 nan 0.000 0.457 126 Q N -0.384 119.419 119.800 0.004 0.000 2.119 126 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 126 Q C 2.270 178.293 176.000 0.038 0.000 0.972 126 Q CA 2.105 57.962 55.803 0.090 0.000 0.847 126 Q CB -0.247 28.628 28.738 0.228 0.000 0.903 126 Q HN 0.773 nan 8.270 nan 0.000 0.433 127 M N 0.434 119.955 119.600 -0.132 0.000 2.086 127 M HA -0.171 4.309 4.480 0.000 0.000 0.261 127 M C 2.148 178.257 176.300 -0.318 0.000 1.067 127 M CA 1.727 56.721 55.300 -0.511 0.000 1.116 127 M CB -0.156 31.931 32.600 -0.854 0.000 1.348 127 M HN 0.209 nan 8.290 nan 0.000 0.407 128 A N 0.934 123.634 122.820 -0.201 0.000 1.873 128 A HA -0.200 4.120 4.320 0.000 0.000 0.218 128 A C 1.982 179.522 177.584 -0.073 0.000 1.193 128 A CA 2.102 54.063 52.037 -0.128 0.000 0.629 128 A CB -1.150 17.791 19.000 -0.098 0.000 0.826 128 A HN 0.639 nan 8.150 nan 0.000 0.447 129 I N -0.365 120.176 120.570 -0.047 0.000 2.163 129 I HA -0.280 3.890 4.170 0.000 0.000 0.243 129 I C 2.360 178.463 176.117 -0.022 0.000 1.085 129 I CA 1.523 62.803 61.300 -0.033 0.000 1.347 129 I CB -0.359 37.628 38.000 -0.022 0.000 1.044 129 I HN 0.325 nan 8.210 nan 0.000 0.408 130 I N 0.533 121.122 120.570 0.032 0.000 2.163 130 I HA -0.321 3.849 4.170 0.000 0.000 0.243 130 I C 2.512 178.673 176.117 0.074 0.000 1.085 130 I CA 1.563 62.917 61.300 0.090 0.000 1.347 130 I CB -0.438 37.751 38.000 0.315 0.000 1.044 130 I HN 0.175 nan 8.210 nan 0.000 0.408 131 K N 0.209 120.665 120.400 0.094 0.000 2.097 131 K HA -0.199 4.122 4.320 0.000 0.000 0.206 131 K C 2.078 178.667 176.600 -0.018 0.000 1.049 131 K CA 1.190 57.518 56.287 0.068 0.000 0.933 131 K CB -0.204 32.321 32.500 0.042 0.000 0.717 131 K HN 0.121 nan 8.250 nan 0.000 0.442 132 L N 0.544 121.744 121.223 -0.037 0.000 2.083 132 L HA -0.075 4.265 4.340 0.000 0.000 0.209 132 L C 2.179 178.999 176.870 -0.083 0.000 1.083 132 L CA 1.790 56.597 54.840 -0.055 0.000 0.752 132 L CB -0.968 41.059 42.059 -0.052 0.000 0.899 132 L HN 0.206 nan 8.230 nan 0.000 0.433 133 G N -1.421 107.319 108.800 -0.101 0.000 2.418 133 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 133 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 133 G C 1.625 176.381 174.900 -0.240 0.000 1.158 133 G CA 0.741 45.752 45.100 -0.147 0.000 0.771 133 G HN 0.565 nan 8.290 nan 0.000 0.545 134 A N 0.468 123.107 122.820 -0.302 0.000 1.933 134 A HA 0.114 4.434 4.320 0.000 0.000 0.218 134 A C 2.393 179.819 177.584 -0.264 0.000 1.175 134 A CA 1.093 52.813 52.037 -0.527 0.000 0.628 134 A CB -0.372 18.403 19.000 -0.376 0.000 0.814 134 A HN 0.359 nan 8.150 nan 0.000 0.444 135 L N -0.064 121.079 121.223 -0.133 0.000 2.131 135 L HA -0.150 4.190 4.340 0.000 0.000 0.210 135 L C 2.880 179.709 176.870 -0.069 0.000 1.092 135 L CA 1.835 56.633 54.840 -0.069 0.000 0.759 135 L CB -0.527 41.505 42.059 -0.046 0.000 0.903 135 L HN 0.695 nan 8.230 nan 0.000 0.435 136 T N -3.919 110.580 114.554 -0.091 0.000 3.088 136 T HA 0.117 4.467 4.350 0.000 0.000 0.259 136 T C 1.292 175.959 174.700 -0.056 0.000 1.122 136 T CA 0.575 62.635 62.100 -0.066 0.000 1.095 136 T CB 0.336 69.163 68.868 -0.068 0.000 0.930 136 T HN 0.468 nan 8.240 nan 0.000 0.508 137 G N 0.345 109.089 108.800 -0.093 0.000 2.167 137 G HA2 -0.136 3.824 3.960 0.000 0.000 0.194 137 G HA3 -0.136 3.824 3.960 0.000 0.000 0.194 137 G C -0.032 174.867 174.900 -0.000 0.000 1.027 137 G CA -0.113 44.971 45.100 -0.028 0.000 0.717 137 G HN 0.718 nan 8.290 nan 0.000 0.501 138 T N 0.415 114.884 114.554 -0.142 0.000 2.847 138 T HA 0.592 4.943 4.350 0.000 0.000 0.291 138 T C -0.876 173.706 174.700 -0.198 0.000 0.998 138 T CA -0.290 61.800 62.100 -0.018 0.000 0.967 138 T CB 1.154 69.996 68.868 -0.043 0.000 0.954 138 T HN 0.255 nan 8.240 nan 0.000 0.441 139 Y N 1.279 121.679 120.300 0.167 0.000 2.446 139 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 139 Y C 0.098 175.994 175.900 -0.006 0.000 1.055 139 Y CA -1.015 57.083 58.100 -0.003 0.000 1.101 139 Y CB 1.503 39.878 38.460 -0.143 0.000 1.221 139 Y HN 0.293 nan 8.280 nan 0.000 0.460 140 V N 3.429 123.345 119.914 0.003 0.000 2.435 140 V HA 0.332 4.452 4.120 0.000 0.000 0.290 140 V C -1.153 174.897 176.094 -0.074 0.000 1.030 140 V CA -1.129 61.187 62.300 0.027 0.000 0.881 140 V CB 0.832 32.664 31.823 0.015 0.000 0.983 140 V HN 0.550 nan 8.190 nan 0.000 0.445 141 Y N 2.301 122.723 120.300 0.203 0.000 2.364 141 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 141 Y C 1.366 177.379 175.900 0.188 0.000 0.975 141 Y CA -0.642 57.580 58.100 0.203 0.000 1.089 141 Y CB 1.260 39.842 38.460 0.203 0.000 1.192 141 Y HN 0.627 nan 8.280 nan 0.000 0.454 142 N N 1.487 120.400 118.700 0.356 0.000 2.223 142 N HA -0.236 4.504 4.740 0.000 0.000 0.185 142 N C 1.672 177.338 175.510 0.260 0.000 1.016 142 N CA 1.427 54.645 53.050 0.279 0.000 0.863 142 N CB 0.038 38.646 38.487 0.202 0.000 0.983 142 N HN 0.909 nan 8.380 nan 0.000 0.429 143 H N 0.074 119.260 119.070 0.193 0.000 2.502 143 H HA 0.034 4.591 4.556 0.000 0.000 0.283 143 H C 1.909 177.320 175.328 0.138 0.000 1.015 143 H CA 0.357 56.486 56.048 0.135 0.000 1.298 143 H CB -0.268 29.550 29.762 0.094 0.000 1.411 143 H HN 0.280 nan 8.280 nan 0.000 0.556 144 L N 1.198 122.204 121.223 -0.361 0.000 2.253 144 L HA 0.069 4.409 4.340 0.000 0.000 0.205 144 L C 0.688 177.568 176.870 0.016 0.000 1.078 144 L CA 1.304 56.012 54.840 -0.220 0.000 0.805 144 L CB 0.182 42.127 42.059 -0.190 0.000 0.963 144 L HN 0.313 nan 8.230 nan 0.000 0.459 145 T N -2.579 112.046 114.554 0.118 0.000 3.418 145 T HA 0.371 4.721 4.350 0.000 0.000 0.315 145 T C -2.676 172.255 174.700 0.385 0.000 1.447 145 T CA -1.776 60.451 62.100 0.211 0.000 1.641 145 T CB 0.587 69.540 68.868 0.141 0.000 0.904 145 T HN -0.235 nan 8.240 nan 0.000 0.640 146 P HA -0.030 nan 4.420 nan 0.000 0.257 146 P C 1.461 178.816 177.300 0.092 0.000 1.153 146 P CA -0.038 63.166 63.100 0.175 0.000 0.762 146 P CB 0.427 32.191 31.700 0.107 0.000 0.743 147 L N 2.778 123.946 121.223 -0.092 0.000 2.129 147 L HA -0.314 4.026 4.340 0.000 0.000 0.212 147 L C 2.797 179.344 176.870 -0.538 0.000 1.087 147 L CA 2.407 56.876 54.840 -0.618 0.000 0.757 147 L CB -1.107 40.690 42.059 -0.438 0.000 0.896 147 L HN 0.449 nan 8.230 nan 0.000 0.434 148 R N 0.224 120.590 120.500 -0.223 0.000 2.170 148 R HA -0.207 4.133 4.340 0.000 0.000 0.242 148 R C 1.573 177.811 176.300 -0.104 0.000 1.145 148 R CA 2.019 58.035 56.100 -0.141 0.000 0.984 148 R CB -1.122 29.144 30.300 -0.058 0.000 0.869 148 R HN 0.500 nan 8.270 nan 0.000 0.455 149 D N -1.888 118.481 120.400 -0.051 0.000 2.354 149 D HA -0.018 4.623 4.640 0.000 0.000 0.209 149 D C 1.621 178.020 176.300 0.165 0.000 1.015 149 D CA 0.897 54.944 54.000 0.077 0.000 0.867 149 D CB 0.105 41.008 40.800 0.173 0.000 0.933 149 D HN 0.906 nan 8.370 nan 0.000 0.520 150 W N 0.158 121.476 121.300 0.030 0.000 2.926 150 W HA 0.483 5.143 4.660 0.000 0.000 0.221 150 W C 0.066 176.617 176.519 0.052 0.000 1.030 150 W CA -0.410 56.956 57.345 0.035 0.000 1.330 150 W CB -0.182 29.299 29.460 0.035 0.000 0.787 150 W HN -0.203 nan 8.180 nan 0.000 0.736 151 A N 3.669 126.055 122.820 -0.724 0.000 2.498 151 A HA 0.105 4.425 4.320 0.000 0.000 0.239 151 A C 0.197 177.699 177.584 -0.137 0.000 1.068 151 A CA 0.129 51.831 52.037 -0.558 0.000 0.766 151 A CB -0.258 18.208 19.000 -0.889 0.000 1.003 151 A HN 0.375 nan 8.150 nan 0.000 0.497 152 H N 2.147 121.172 119.070 -0.076 0.000 2.690 152 H HA 0.060 4.617 4.556 0.000 0.000 0.365 152 H C 0.852 176.117 175.328 -0.106 0.000 1.142 152 H CA 0.009 56.030 56.048 -0.045 0.000 1.417 152 H CB 0.642 30.418 29.762 0.023 0.000 1.446 152 H HN 0.776 nan 8.280 nan 0.000 0.599 153 N N 2.760 121.237 118.700 -0.371 0.000 2.091 153 N HA -0.141 4.599 4.740 0.000 0.000 0.193 153 N C 1.561 177.030 175.510 -0.069 0.000 1.021 153 N CA 1.674 54.592 53.050 -0.221 0.000 0.862 153 N CB -0.465 37.834 38.487 -0.314 0.000 1.018 153 N HN 0.761 nan 8.380 nan 0.000 0.429 154 G N 0.252 109.086 108.800 0.057 0.000 3.233 154 G HA2 0.058 4.018 3.960 0.000 0.000 0.227 154 G HA3 0.058 4.018 3.960 0.000 0.000 0.227 154 G C 1.304 176.229 174.900 0.042 0.000 1.175 154 G CA -0.311 44.707 45.100 -0.136 0.000 0.781 154 G HN 0.152 nan 8.290 nan 0.000 0.542 155 L N 0.193 121.492 121.223 0.127 0.000 2.068 155 L HA 0.111 4.451 4.340 0.000 0.000 0.204 155 L C 2.728 179.692 176.870 0.157 0.000 1.076 155 L CA 1.379 56.324 54.840 0.175 0.000 0.753 155 L CB -0.381 41.758 42.059 0.134 0.000 0.910 155 L HN 0.248 nan 8.230 nan 0.000 0.439 156 R N 0.903 121.435 120.500 0.052 0.000 2.117 156 R HA -0.198 4.142 4.340 0.000 0.000 0.243 156 R C 1.736 178.074 176.300 0.064 0.000 1.143 156 R CA 1.997 58.116 56.100 0.032 0.000 0.968 156 R CB -0.661 29.624 30.300 -0.024 0.000 0.863 156 R HN 0.403 nan 8.270 nan 0.000 0.444 157 D N -0.420 120.021 120.400 0.068 0.000 2.312 157 D HA -0.056 4.584 4.640 0.000 0.000 0.211 157 D C 1.686 178.065 176.300 0.133 0.000 0.964 157 D CA 0.705 54.751 54.000 0.076 0.000 0.877 157 D CB 0.089 40.920 40.800 0.053 0.000 0.924 157 D HN 0.294 nan 8.370 nan 0.000 0.515 158 L N 0.362 121.708 121.223 0.205 0.000 2.131 158 L HA 0.087 4.428 4.340 0.000 0.000 0.206 158 L C 1.246 178.352 176.870 0.394 0.000 1.087 158 L CA 0.083 55.105 54.840 0.304 0.000 0.767 158 L CB -0.283 41.978 42.059 0.338 0.000 0.917 158 L HN -0.104 nan 8.230 nan 0.000 0.441 159 A N 0.165 123.159 122.820 0.289 0.000 2.462 159 A HA 0.257 4.577 4.320 0.000 0.000 0.243 159 A C 0.916 178.491 177.584 -0.014 0.000 1.076 159 A CA 0.086 52.115 52.037 -0.014 0.000 0.773 159 A CB 0.636 19.555 19.000 -0.136 0.000 1.010 159 A HN 0.174 nan 8.150 nan 0.000 0.493 160 V N -1.067 118.800 119.914 -0.077 0.000 3.621 160 V HA 0.627 4.747 4.120 0.000 0.000 0.285 160 V C 0.452 176.517 176.094 -0.048 0.000 1.346 160 V CA 0.667 62.950 62.300 -0.027 0.000 1.104 160 V CB -1.238 30.583 31.823 -0.005 0.000 0.913 160 V HN 2.014 nan 8.190 nan 0.000 0.432 161 A N -0.086 122.680 122.820 -0.088 0.000 2.594 161 A HA 0.592 4.912 4.320 0.000 0.000 0.301 161 A C -0.404 177.130 177.584 -0.082 0.000 1.022 161 A CA 0.179 52.178 52.037 -0.063 0.000 0.738 161 A CB 1.061 20.028 19.000 -0.055 0.000 1.263 161 A HN 1.219 nan 8.150 nan 0.000 0.409 162 V N -1.917 117.984 119.914 -0.021 0.000 3.276 162 V HA 0.528 4.648 4.120 0.000 0.000 0.319 162 V C -0.102 176.038 176.094 0.077 0.000 1.427 162 V CA 0.184 62.493 62.300 0.015 0.000 1.102 162 V CB 0.375 32.227 31.823 0.048 0.000 1.020 162 V HN 0.578 nan 8.190 nan 0.000 0.456 163 E N 3.030 123.269 120.200 0.066 0.000 3.651 163 E HA 0.420 4.770 4.350 0.000 0.000 0.220 163 E C -2.578 174.089 176.600 0.112 0.000 1.222 163 E CA -0.908 55.600 56.400 0.180 0.000 1.114 163 E CB 1.568 31.372 29.700 0.174 0.000 1.278 163 E HN 0.581 nan 8.360 nan 0.000 0.412 164 P HA 0.311 nan 4.420 nan 0.000 0.287 164 P C 0.163 177.371 177.300 -0.153 0.000 1.296 164 P CA -0.670 62.234 63.100 -0.328 0.000 0.811 164 P CB 1.286 32.457 31.700 -0.882 0.000 1.211 165 V N 0.880 120.728 119.914 -0.110 0.000 2.485 165 V HA 0.209 4.329 4.120 0.000 0.000 0.287 165 V C 0.785 176.713 176.094 -0.277 0.000 1.022 165 V CA 0.369 62.572 62.300 -0.162 0.000 1.067 165 V CB 0.077 31.890 31.823 -0.017 0.000 0.967 165 V HN 0.475 nan 8.190 nan 0.000 0.479 166 V N 2.474 122.084 119.914 -0.507 0.000 3.087 166 V HA 0.636 4.756 4.120 0.000 0.000 0.306 166 V C -0.693 174.961 176.094 -0.733 0.000 1.187 166 V CA -0.735 61.292 62.300 -0.454 0.000 0.999 166 V CB 2.149 33.899 31.823 -0.121 0.000 1.049 166 V HN 0.459 nan 8.190 nan 0.000 0.431 167 F N 0.600 120.590 119.950 0.067 0.000 2.698 167 F HA 0.669 5.196 4.527 0.000 0.000 0.304 167 F C 0.806 176.633 175.800 0.046 0.000 1.108 167 F CA -0.207 57.827 58.000 0.058 0.000 1.263 167 F CB 0.708 39.743 39.000 0.059 0.000 1.013 167 F HN 0.569 nan 8.300 nan 0.000 0.532 168 S N -0.383 115.391 115.700 0.124 0.000 2.550 168 S HA 0.697 5.167 4.470 0.000 0.000 0.270 168 S C -0.041 174.586 174.600 0.045 0.000 1.145 168 S CA -1.011 57.243 58.200 0.090 0.000 0.852 168 S CB 1.307 64.566 63.200 0.098 0.000 1.119 168 S HN 0.268 nan 8.310 nan 0.000 0.465 169 R N 1.189 121.710 120.500 0.035 0.000 2.583 169 R HA 0.458 4.798 4.340 0.000 0.000 0.274 169 R C -0.114 176.195 176.300 0.015 0.000 0.998 169 R CA 0.647 56.758 56.100 0.019 0.000 1.081 169 R CB -0.556 29.755 30.300 0.018 0.000 0.940 169 R HN 0.734 nan 8.270 nan 0.000 0.413 170 M N 2.168 121.768 119.600 0.001 0.000 2.324 170 M HA 0.355 4.835 4.480 0.000 0.000 0.288 170 M C -1.130 175.161 176.300 -0.015 0.000 1.097 170 M CA -0.738 54.558 55.300 -0.007 0.000 0.928 170 M CB 2.201 34.788 32.600 -0.022 0.000 1.648 170 M HN 0.806 nan 8.290 nan 0.000 0.460 171 E N 1.900 122.092 120.200 -0.013 0.000 2.437 171 E HA 0.172 4.522 4.350 0.000 0.000 0.263 171 E C -0.737 175.850 176.600 -0.023 0.000 1.030 171 E CA 0.384 56.775 56.400 -0.014 0.000 0.934 171 E CB 0.348 30.041 29.700 -0.012 0.000 0.943 171 E HN 0.489 nan 8.360 nan 0.000 0.444 172 T N 3.062 117.605 114.554 -0.017 0.000 2.893 172 T HA 0.276 4.626 4.350 0.000 0.000 0.324 172 T C -0.312 174.380 174.700 -0.013 0.000 1.082 172 T CA -0.855 61.234 62.100 -0.019 0.000 0.983 172 T CB 0.356 69.216 68.868 -0.014 0.000 1.005 172 T HN 0.208 nan 8.240 nan 0.000 0.475 173 K N 1.940 122.330 120.400 -0.016 0.000 2.123 173 K HA 0.647 4.967 4.320 0.000 0.000 0.248 173 K C -1.012 175.586 176.600 -0.004 0.000 0.969 173 K CA -1.070 55.211 56.287 -0.009 0.000 0.882 173 K CB 1.575 34.067 32.500 -0.013 0.000 1.080 173 K HN 0.196 nan 8.250 nan 0.000 0.441 174 L N 3.886 125.112 121.223 0.004 0.000 2.356 174 L HA 0.540 4.880 4.340 0.000 0.000 0.277 174 L C -0.831 176.054 176.870 0.024 0.000 0.996 174 L CA -0.459 54.388 54.840 0.011 0.000 0.822 174 L CB 1.057 43.122 42.059 0.010 0.000 1.256 174 L HN 0.631 nan 8.230 nan 0.000 0.413 175 I N 0.632 121.223 120.570 0.035 0.000 3.145 175 I HA 0.757 4.927 4.170 0.000 0.000 0.313 175 I C -0.103 176.062 176.117 0.080 0.000 1.122 175 I CA -0.383 60.956 61.300 0.065 0.000 0.987 175 I CB 2.569 40.614 38.000 0.076 0.000 1.236 175 I HN 0.591 nan 8.210 nan 0.000 0.453 176 T N -2.435 112.187 114.554 0.114 0.000 3.332 176 T HA 0.174 4.524 4.350 0.000 0.000 0.304 176 T C -0.360 174.418 174.700 0.129 0.000 0.971 176 T CA -0.202 61.954 62.100 0.094 0.000 0.954 176 T CB -0.598 68.301 68.868 0.051 0.000 1.175 176 T HN 0.650 nan 8.240 nan 0.000 0.519 177 W N 2.047 123.349 121.300 0.004 0.000 2.231 177 W HA 0.478 5.138 4.660 0.000 0.000 0.341 177 W C 0.534 177.060 176.519 0.011 0.000 1.298 177 W CA 1.789 59.140 57.345 0.010 0.000 1.266 177 W CB 0.274 29.741 29.460 0.012 0.000 1.172 177 W HN 0.586 nan 8.180 nan 0.000 0.568 178 G N 2.127 110.504 108.800 -0.704 0.000 2.523 178 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 178 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 178 G C 0.024 174.436 174.900 -0.814 0.000 1.450 178 G CA -0.234 44.508 45.100 -0.598 0.000 0.790 178 G HN 0.922 nan 8.290 nan 0.000 0.496 179 A N -0.372 122.138 122.820 -0.516 0.000 2.042 179 A HA -0.063 4.258 4.320 0.000 0.000 0.222 179 A C 1.679 179.094 177.584 -0.282 0.000 1.167 179 A CA 2.343 54.162 52.037 -0.363 0.000 0.649 179 A CB -0.303 18.594 19.000 -0.173 0.000 0.809 179 A HN 0.576 nan 8.150 nan 0.000 0.457 180 D N -1.659 118.591 120.400 -0.250 0.000 2.378 180 D HA -0.004 4.636 4.640 0.000 0.000 0.227 180 D C 0.762 176.955 176.300 -0.179 0.000 1.012 180 D CA 1.316 55.214 54.000 -0.170 0.000 0.905 180 D CB 0.220 40.944 40.800 -0.127 0.000 0.895 180 D HN 0.454 nan 8.370 nan 0.000 0.532 181 T N -0.855 113.528 114.554 -0.286 0.000 3.009 181 T HA 0.235 4.585 4.350 0.000 0.000 0.267 181 T C 0.594 175.164 174.700 -0.217 0.000 0.942 181 T CA -0.257 61.709 62.100 -0.223 0.000 0.883 181 T CB 1.003 69.751 68.868 -0.200 0.000 1.192 181 T HN 0.078 nan 8.240 nan 0.000 0.524 182 A N 1.693 124.285 122.820 -0.379 0.000 2.565 182 A HA 0.641 4.961 4.320 0.000 0.000 0.237 182 A C 0.466 178.083 177.584 0.055 0.000 1.053 182 A CA 0.324 52.300 52.037 -0.101 0.000 0.755 182 A CB -0.205 18.722 19.000 -0.122 0.000 0.980 182 A HN 0.623 nan 8.150 nan 0.000 0.506 183 A N 1.552 124.469 122.820 0.161 0.000 2.594 183 A HA 0.591 4.912 4.320 0.000 0.000 0.291 183 A C -0.225 177.432 177.584 0.121 0.000 1.105 183 A CA -0.464 51.638 52.037 0.109 0.000 0.694 183 A CB 0.486 19.536 19.000 0.083 0.000 1.291 183 A HN 1.098 nan 8.150 nan 0.000 0.410 184 C N 0.230 119.578 119.300 0.081 0.000 2.657 184 C HA 0.526 4.986 4.460 0.000 0.000 0.420 184 C C 1.743 176.771 174.990 0.063 0.000 1.323 184 C CA 1.692 60.750 59.018 0.066 0.000 1.894 184 C CB -0.126 27.640 27.740 0.044 0.000 2.681 184 C HN 2.131 nan 8.230 nan 0.000 0.613 185 G N 2.422 111.253 108.800 0.052 0.000 2.238 185 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 185 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 185 G C -0.430 174.495 174.900 0.042 0.000 0.996 185 G CA -0.071 45.054 45.100 0.041 0.000 0.632 185 G HN 0.672 nan 8.290 nan 0.000 0.503 186 D N 1.057 121.499 120.400 0.070 0.000 2.317 186 D HA 0.552 5.192 4.640 0.000 0.000 0.252 186 D C 0.518 176.815 176.300 -0.006 0.000 1.174 186 D CA 0.276 54.306 54.000 0.051 0.000 0.866 186 D CB 0.927 41.837 40.800 0.184 0.000 1.127 186 D HN 0.379 nan 8.370 nan 0.000 0.467 187 I N 3.188 123.721 120.570 -0.062 0.000 2.382 187 I HA 0.335 4.506 4.170 0.000 0.000 0.286 187 I C -0.124 175.920 176.117 -0.121 0.000 1.002 187 I CA -0.769 60.494 61.300 -0.061 0.000 1.135 187 I CB 1.718 39.696 38.000 -0.038 0.000 1.288 187 I HN 0.180 nan 8.210 nan 0.000 0.448 188 I N 6.929 127.434 120.570 -0.108 0.000 2.359 188 I HA 0.334 4.504 4.170 0.000 0.000 0.284 188 I C 0.090 176.223 176.117 0.027 0.000 1.018 188 I CA -0.058 61.157 61.300 -0.142 0.000 1.173 188 I CB 0.035 37.879 38.000 -0.260 0.000 1.326 188 I HN 0.746 nan 8.210 nan 0.000 0.462 189 N N 5.480 124.142 118.700 -0.063 0.000 2.740 189 N HA -0.212 4.528 4.740 0.000 0.000 0.248 189 N C 0.848 176.380 175.510 0.036 0.000 1.062 189 N CA 0.585 53.575 53.050 -0.100 0.000 0.704 189 N CB -0.837 37.396 38.487 -0.424 0.000 0.968 189 N HN 1.136 nan 8.380 nan 0.000 0.547 190 G N -1.286 107.538 108.800 0.041 0.000 2.234 190 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 190 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 190 G C -0.013 174.921 174.900 0.057 0.000 0.997 190 G CA 0.360 45.492 45.100 0.053 0.000 0.623 190 G HN 0.308 nan 8.290 nan 0.000 0.514 191 L N 1.529 122.800 121.223 0.080 0.000 2.334 191 L HA 0.551 4.891 4.340 0.000 0.000 0.276 191 L C -2.283 174.582 176.870 -0.008 0.000 1.014 191 L CA -2.448 52.394 54.840 0.004 0.000 0.815 191 L CB 2.255 44.264 42.059 -0.083 0.000 1.268 191 L HN -0.119 nan 8.230 nan 0.000 0.428 192 P HA 0.129 nan 4.420 nan 0.000 0.274 192 P C -0.752 176.551 177.300 0.005 0.000 1.231 192 P CA -0.397 62.699 63.100 -0.007 0.000 0.790 192 P CB 0.890 32.585 31.700 -0.009 0.000 0.951 193 V N 2.280 122.221 119.914 0.044 0.000 2.461 193 V HA 0.116 4.236 4.120 0.000 0.000 0.275 193 V C 1.024 177.150 176.094 0.053 0.000 1.047 193 V CA 0.837 63.192 62.300 0.091 0.000 0.955 193 V CB 0.605 32.548 31.823 0.200 0.000 0.988 193 V HN 0.608 nan 8.190 nan 0.000 0.471 194 S N 2.736 118.448 115.700 0.020 0.000 2.691 194 S HA 0.589 5.059 4.470 0.000 0.000 0.241 194 S C 0.486 175.095 174.600 0.015 0.000 1.077 194 S CA 0.580 58.776 58.200 -0.006 0.000 0.900 194 S CB 0.843 64.004 63.200 -0.064 0.000 0.805 194 S HN 0.913 nan 8.310 nan 0.000 0.529 195 A N 0.941 123.774 122.820 0.021 0.000 2.533 195 A HA 0.860 5.180 4.320 0.000 0.000 0.293 195 A C -1.171 176.553 177.584 0.233 0.000 1.228 195 A CA -0.691 51.414 52.037 0.114 0.000 0.689 195 A CB 1.303 20.375 19.000 0.120 0.000 1.303 195 A HN 0.195 nan 8.150 nan 0.000 0.444 196 R N -1.329 119.380 120.500 0.349 0.000 2.626 196 R HA 0.727 5.067 4.340 0.000 0.000 0.274 196 R C -1.161 175.291 176.300 0.253 0.000 1.031 196 R CA -0.062 56.233 56.100 0.326 0.000 0.898 196 R CB 1.897 32.276 30.300 0.131 0.000 1.222 196 R HN 1.354 nan 8.270 nan 0.000 0.455 197 R N 1.871 122.389 120.500 0.030 0.000 2.625 197 R HA 0.551 4.891 4.340 0.000 0.000 0.286 197 R C 0.363 176.518 176.300 -0.242 0.000 1.406 197 R CA 0.047 55.926 56.100 -0.367 0.000 1.052 197 R CB 0.456 29.992 30.300 -1.273 0.000 1.203 197 R HN 1.267 nan 8.270 nan 0.000 0.502 198 G N 0.901 109.613 108.800 -0.146 0.000 2.514 198 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 198 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 198 G C 0.413 175.273 174.900 -0.066 0.000 1.150 198 G CA 0.306 45.343 45.100 -0.106 0.000 0.959 198 G HN 0.791 nan 8.290 nan 0.000 0.556 199 Q N 2.278 122.046 119.800 -0.054 0.000 2.268 199 Q HA 0.504 4.845 4.340 0.000 0.000 0.289 199 Q C 0.658 176.653 176.000 -0.008 0.000 0.893 199 Q CA 0.848 56.627 55.803 -0.040 0.000 1.057 199 Q CB 0.283 28.996 28.738 -0.042 0.000 1.173 199 Q HN 0.892 nan 8.270 nan 0.000 0.449 200 E N 0.856 121.070 120.200 0.023 0.000 2.256 200 E HA 0.652 5.002 4.350 0.000 0.000 0.267 200 E C -1.023 175.703 176.600 0.211 0.000 0.892 200 E CA -0.551 55.915 56.400 0.109 0.000 0.775 200 E CB 1.835 31.605 29.700 0.117 0.000 1.207 200 E HN 0.255 nan 8.360 nan 0.000 0.420 201 I N 1.513 122.225 120.570 0.236 0.000 2.465 201 I HA 0.416 4.586 4.170 0.000 0.000 0.291 201 I C -0.664 175.567 176.117 0.191 0.000 1.014 201 I CA -0.975 60.472 61.300 0.245 0.000 1.093 201 I CB 1.942 40.072 38.000 0.216 0.000 1.267 201 I HN 0.526 nan 8.210 nan 0.000 0.431 202 L N 6.269 127.532 121.223 0.067 0.000 2.350 202 L HA 0.395 4.736 4.340 0.000 0.000 0.275 202 L C 0.130 176.936 176.870 -0.107 0.000 1.099 202 L CA 0.405 55.114 54.840 -0.218 0.000 0.808 202 L CB 1.099 42.769 42.059 -0.649 0.000 1.149 202 L HN 0.606 nan 8.230 nan 0.000 0.442 203 L N 2.538 123.678 121.223 -0.139 0.000 2.541 203 L HA 0.367 4.707 4.340 0.000 0.000 0.187 203 L C 1.405 178.203 176.870 -0.120 0.000 1.098 203 L CA 0.505 55.281 54.840 -0.106 0.000 0.846 203 L CB -0.692 41.278 42.059 -0.148 0.000 1.151 203 L HN 0.789 nan 8.230 nan 0.000 0.492 204 G N 0.363 109.074 108.800 -0.149 0.000 2.447 204 G HA2 0.153 4.114 3.960 0.000 0.000 0.269 204 G HA3 0.153 4.114 3.960 0.000 0.000 0.269 204 G C -2.405 172.424 174.900 -0.117 0.000 1.455 204 G CA -0.555 44.473 45.100 -0.120 0.000 1.061 204 G HN 0.019 nan 8.290 nan 0.000 0.545 205 P HA 0.296 nan 4.420 nan 0.000 0.265 205 P C -0.156 177.064 177.300 -0.133 0.000 1.193 205 P CA 0.504 63.549 63.100 -0.091 0.000 0.765 205 P CB 1.290 32.949 31.700 -0.069 0.000 0.823 206 A N 2.374 125.118 122.820 -0.127 0.000 2.564 206 A HA 0.126 4.446 4.320 0.000 0.000 0.279 206 A C -0.017 177.501 177.584 -0.110 0.000 1.232 206 A CA -0.280 51.651 52.037 -0.176 0.000 0.950 206 A CB -0.246 18.640 19.000 -0.190 0.000 1.138 206 A HN 0.504 nan 8.150 nan 0.000 0.526 207 D N 0.047 120.405 120.400 -0.069 0.000 2.348 207 D HA 0.402 5.042 4.640 0.000 0.000 0.253 207 D C 0.962 177.246 176.300 -0.027 0.000 1.161 207 D CA 0.632 54.611 54.000 -0.034 0.000 0.876 207 D CB 1.057 41.843 40.800 -0.023 0.000 1.160 207 D HN 0.567 nan 8.370 nan 0.000 0.459 208 G N 2.149 110.948 108.800 -0.001 0.000 2.159 208 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 208 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 208 G C 0.722 175.644 174.900 0.038 0.000 0.986 208 G CA 0.026 45.135 45.100 0.015 0.000 0.651 208 G HN 0.457 nan 8.290 nan 0.000 0.523 209 M N 0.070 119.694 119.600 0.039 0.000 2.367 209 M HA 0.235 4.715 4.480 0.000 0.000 0.256 209 M C 2.439 178.927 176.300 0.313 0.000 1.091 209 M CA 0.597 55.971 55.300 0.123 0.000 1.049 209 M CB -0.047 32.439 32.600 -0.190 0.000 1.406 209 M HN 0.115 nan 8.290 nan 0.000 0.498 210 V N 1.143 121.167 119.914 0.184 0.000 2.324 210 V HA -0.287 3.833 4.120 0.000 0.000 0.250 210 V C 2.586 178.769 176.094 0.149 0.000 1.060 210 V CA 2.399 64.807 62.300 0.180 0.000 1.042 210 V CB -1.356 30.527 31.823 0.100 0.000 0.650 210 V HN 0.582 nan 8.190 nan 0.000 0.450 211 S N 0.560 116.329 115.700 0.117 0.000 2.383 211 S HA -0.251 4.220 4.470 0.000 0.000 0.229 211 S C 1.674 176.317 174.600 0.072 0.000 1.030 211 S CA 1.423 59.669 58.200 0.077 0.000 1.002 211 S CB -0.576 62.661 63.200 0.063 0.000 0.829 211 S HN 0.672 nan 8.310 nan 0.000 0.467 212 K N 1.352 121.830 120.400 0.131 0.000 2.632 212 K HA 0.249 4.569 4.320 0.000 0.000 0.196 212 K C 1.089 177.625 176.600 -0.107 0.000 1.023 212 K CA 0.345 56.675 56.287 0.073 0.000 1.098 212 K CB -0.548 32.075 32.500 0.205 0.000 0.862 212 K HN 0.633 nan 8.250 nan 0.000 0.504 213 G N 0.675 109.431 108.800 -0.073 0.000 2.141 213 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 213 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 213 G C -0.588 174.181 174.900 -0.218 0.000 0.984 213 G CA -0.541 44.456 45.100 -0.173 0.000 0.660 213 G HN 0.304 nan 8.290 nan 0.000 0.525 214 W N 0.245 121.544 121.300 -0.001 0.000 2.322 214 W HA 0.704 5.364 4.660 0.000 0.000 0.307 214 W C 0.803 177.322 176.519 -0.000 0.000 1.220 214 W CA -0.926 56.419 57.345 -0.000 0.000 1.210 214 W CB 0.708 30.170 29.460 0.002 0.000 1.223 214 W HN 0.139 nan 8.180 nan 0.000 0.511 215 R N 3.987 124.610 120.500 0.207 0.000 2.230 215 R HA 0.334 4.674 4.340 0.000 0.000 0.337 215 R C -0.339 176.040 176.300 0.132 0.000 1.063 215 R CA -0.312 55.862 56.100 0.123 0.000 0.935 215 R CB -0.174 30.164 30.300 0.063 0.000 1.121 215 R HN 0.559 nan 8.270 nan 0.000 0.486 216 L N 5.249 126.538 121.223 0.110 0.000 2.573 216 L HA -0.053 4.287 4.340 0.000 0.000 0.290 216 L C 0.437 177.346 176.870 0.065 0.000 1.247 216 L CA 0.559 55.448 54.840 0.081 0.000 0.876 216 L CB 0.073 42.166 42.059 0.055 0.000 1.123 216 L HN 0.492 nan 8.230 nan 0.000 0.505 217 L N 0.000 121.260 121.223 0.061 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.872 54.840 0.053 0.000 0.813 217 L CB 0.000 42.098 42.059 0.065 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502