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 1he9_1_A DATA FIRST_RESID 102 DATA SEQUENCE KQXVLQQALP XTLKGLDKAS ELATLTPEGL AREHSRLASG DGALRSLSTA DATA SEQUENCE LAGIRAGSQV EESRIQAGRL LERSIGGIAL QQWGTTGGAA SQLVLDASPE DATA SEQUENCE LRREITDQLH QVXSEVALLR QAVESEVSRV SADY 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 102 K HA 0.000 nan 4.320 nan 0.000 0.191 102 K C 0.000 176.596 176.600 -0.006 0.000 0.988 102 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 102 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 106 L N 1.435 122.651 121.223 -0.012 0.000 2.042 106 L HA -0.078 4.262 4.340 0.000 0.000 0.210 106 L C 2.736 179.597 176.870 -0.015 0.000 1.076 106 L CA 2.938 57.771 54.840 -0.010 0.000 0.749 106 L CB -1.676 40.378 42.059 -0.008 0.000 0.893 106 L HN 0.602 nan 8.230 nan 0.000 0.432 107 Q N -1.093 118.694 119.800 -0.020 0.000 2.084 107 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 107 Q C 2.213 178.192 176.000 -0.035 0.000 0.978 107 Q CA 1.459 57.245 55.803 -0.028 0.000 0.844 107 Q CB -0.104 28.614 28.738 -0.034 0.000 0.898 107 Q HN 0.418 nan 8.270 nan 0.000 0.426 108 Q N -0.285 119.494 119.800 -0.035 0.000 2.291 108 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 108 Q C 1.422 177.405 176.000 -0.027 0.000 0.970 108 Q CA 1.186 56.966 55.803 -0.039 0.000 0.876 108 Q CB 0.060 28.776 28.738 -0.038 0.000 0.935 108 Q HN 0.388 nan 8.270 nan 0.000 0.455 109 A N -0.528 122.281 122.820 -0.019 0.000 2.251 109 A HA 0.043 4.363 4.320 0.000 0.000 0.209 109 A C 1.640 179.217 177.584 -0.012 0.000 1.187 109 A CA -0.086 51.944 52.037 -0.013 0.000 0.823 109 A CB -0.352 18.643 19.000 -0.008 0.000 0.846 109 A HN 0.396 nan 8.150 nan 0.000 0.486 110 L N -0.212 121.001 121.223 -0.016 0.000 2.034 110 L HA -0.126 4.215 4.340 0.000 0.000 0.217 110 L C -1.179 175.685 176.870 -0.009 0.000 1.077 110 L CA 1.300 56.132 54.840 -0.013 0.000 0.769 110 L CB -1.465 40.584 42.059 -0.018 0.000 0.890 110 L HN 0.234 nan 8.230 nan 0.000 0.435 114 L N 1.427 122.651 121.223 0.002 0.000 2.093 114 L HA 0.039 4.379 4.340 0.000 0.000 0.208 114 L C 2.305 179.176 176.870 0.003 0.000 1.085 114 L CA 1.470 56.312 54.840 0.002 0.000 0.755 114 L CB -0.374 41.686 42.059 0.002 0.000 0.904 114 L HN 0.206 nan 8.230 nan 0.000 0.435 115 K N -0.107 120.295 120.400 0.003 0.000 2.217 115 K HA -0.033 4.287 4.320 0.000 0.000 0.202 115 K C 2.148 178.751 176.600 0.005 0.000 1.051 115 K CA 0.996 57.285 56.287 0.004 0.000 0.952 115 K CB -0.275 32.228 32.500 0.004 0.000 0.736 115 K HN 0.348 nan 8.250 nan 0.000 0.453 116 G N 1.705 110.509 108.800 0.006 0.000 2.404 116 G HA2 -0.213 3.748 3.960 0.000 0.000 0.215 116 G HA3 -0.213 3.748 3.960 0.000 0.000 0.215 116 G C 1.395 176.299 174.900 0.008 0.000 1.174 116 G CA 0.370 45.475 45.100 0.008 0.000 0.780 116 G HN 0.012 nan 8.290 nan 0.000 0.537 117 L N 1.388 122.614 121.223 0.005 0.000 2.012 117 L HA -0.066 4.274 4.340 0.000 0.000 0.210 117 L C 2.461 179.333 176.870 0.002 0.000 1.073 117 L CA 1.649 56.491 54.840 0.003 0.000 0.748 117 L CB -0.846 41.214 42.059 0.002 0.000 0.891 117 L HN 0.154 nan 8.230 nan 0.000 0.431 118 D N -0.168 120.233 120.400 0.002 0.000 2.116 118 D HA -0.206 4.434 4.640 0.000 0.000 0.193 118 D C 1.995 178.296 176.300 0.003 0.000 0.998 118 D CA 1.209 55.209 54.000 0.001 0.000 0.836 118 D CB -0.145 40.656 40.800 0.001 0.000 0.951 118 D HN 0.321 nan 8.370 nan 0.000 0.449 119 K N 0.195 120.598 120.400 0.005 0.000 2.574 119 K HA 0.080 4.400 4.320 0.000 0.000 0.193 119 K C 1.341 177.946 176.600 0.009 0.000 1.035 119 K CA 0.463 56.755 56.287 0.007 0.000 0.982 119 K CB 0.223 32.729 32.500 0.010 0.000 0.795 119 K HN 0.036 nan 8.250 nan 0.000 0.491 120 A N 0.609 123.434 122.820 0.008 0.000 2.348 120 A HA 0.016 4.337 4.320 0.000 0.000 0.224 120 A C 1.917 179.504 177.584 0.004 0.000 1.227 120 A CA 0.190 52.232 52.037 0.009 0.000 0.885 120 A CB -0.064 18.941 19.000 0.008 0.000 0.933 120 A HN 0.265 nan 8.150 nan 0.000 0.506 121 S N 0.845 116.545 115.700 -0.000 0.000 2.387 121 S HA -0.318 4.153 4.470 0.000 0.000 0.230 121 S C 1.767 176.362 174.600 -0.008 0.000 1.035 121 S CA 1.599 59.795 58.200 -0.007 0.000 1.014 121 S CB -0.578 62.617 63.200 -0.009 0.000 0.836 121 S HN 0.729 nan 8.310 nan 0.000 0.466 122 E N 1.559 121.758 120.200 -0.002 0.000 2.147 122 E HA -0.212 4.139 4.350 0.000 0.000 0.199 122 E C 1.928 178.533 176.600 0.009 0.000 1.005 122 E CA 1.519 57.919 56.400 0.001 0.000 0.810 122 E CB -0.480 29.226 29.700 0.010 0.000 0.736 122 E HN 0.688 nan 8.360 nan 0.000 0.460 123 L N 0.268 121.501 121.223 0.016 0.000 2.261 123 L HA -0.151 4.189 4.340 0.000 0.000 0.216 123 L C 2.550 179.455 176.870 0.059 0.000 1.114 123 L CA 0.780 55.642 54.840 0.036 0.000 0.777 123 L CB -0.424 41.644 42.059 0.015 0.000 0.910 123 L HN 0.256 nan 8.230 nan 0.000 0.440 124 A N -0.448 122.369 122.820 -0.005 0.000 2.119 124 A HA -0.104 4.216 4.320 0.000 0.000 0.217 124 A C 1.957 179.384 177.584 -0.262 0.000 1.153 124 A CA 1.761 53.756 52.037 -0.070 0.000 0.692 124 A CB -0.444 18.514 19.000 -0.069 0.000 0.799 124 A HN 0.492 nan 8.150 nan 0.000 0.458 125 T N -4.025 110.416 114.554 -0.188 0.000 3.144 125 T HA 0.348 4.698 4.350 0.000 0.000 0.290 125 T C 0.102 174.797 174.700 -0.008 0.000 0.966 125 T CA -0.433 61.508 62.100 -0.266 0.000 0.907 125 T CB -0.502 68.278 68.868 -0.148 0.000 1.152 125 T HN 0.097 nan 8.240 nan 0.000 0.532 126 L N 4.812 126.110 121.223 0.125 0.000 2.615 126 L HA 0.306 4.646 4.340 0.000 0.000 0.284 126 L C 0.537 177.542 176.870 0.225 0.000 1.237 126 L CA 0.802 55.732 54.840 0.149 0.000 0.905 126 L CB 0.101 42.228 42.059 0.113 0.000 1.149 126 L HN 0.566 nan 8.230 nan 0.000 0.499 127 T N 2.812 117.436 114.554 0.116 0.000 2.929 127 T HA 0.512 4.862 4.350 0.000 0.000 0.284 127 T C -1.826 172.906 174.700 0.053 0.000 1.014 127 T CA -1.691 60.467 62.100 0.097 0.000 1.051 127 T CB 1.321 70.227 68.868 0.063 0.000 1.028 127 T HN 0.486 nan 8.240 nan 0.000 0.485 128 P HA -0.196 nan 4.420 nan 0.000 0.216 128 P C 1.595 178.916 177.300 0.035 0.000 1.157 128 P CA 1.267 64.377 63.100 0.017 0.000 0.880 128 P CB 0.089 31.794 31.700 0.010 0.000 0.791 129 E N -0.796 119.426 120.200 0.036 0.000 2.106 129 E HA -0.073 4.277 4.350 0.000 0.000 0.192 129 E C 2.356 178.984 176.600 0.046 0.000 0.984 129 E CA 1.628 58.052 56.400 0.039 0.000 0.806 129 E CB -1.719 27.999 29.700 0.031 0.000 0.750 129 E HN 0.256 nan 8.360 nan 0.000 0.458 130 G N 2.012 110.838 108.800 0.044 0.000 2.422 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 130 G C 1.625 176.561 174.900 0.059 0.000 1.146 130 G CA 0.953 46.079 45.100 0.044 0.000 0.769 130 G HN 0.266 nan 8.290 nan 0.000 0.547 131 L N 1.464 122.729 121.223 0.071 0.000 2.017 131 L HA 0.117 4.457 4.340 0.000 0.000 0.208 131 L C 3.043 180.005 176.870 0.152 0.000 1.073 131 L CA 2.239 57.142 54.840 0.105 0.000 0.745 131 L CB -0.821 41.292 42.059 0.090 0.000 0.894 131 L HN 0.230 nan 8.230 nan 0.000 0.432 132 A N -0.207 122.689 122.820 0.127 0.000 1.883 132 A HA -0.282 4.039 4.320 0.000 0.000 0.217 132 A C 2.536 180.236 177.584 0.194 0.000 1.186 132 A CA 2.108 54.238 52.037 0.155 0.000 0.624 132 A CB -0.694 18.365 19.000 0.097 0.000 0.822 132 A HN 0.569 nan 8.150 nan 0.000 0.444 133 R N 0.414 120.971 120.500 0.096 0.000 2.078 133 R HA -0.141 4.200 4.340 0.000 0.000 0.224 133 R C 1.940 178.193 176.300 -0.079 0.000 1.149 133 R CA 1.730 57.848 56.100 0.030 0.000 0.916 133 R CB -0.425 29.883 30.300 0.013 0.000 0.821 133 R HN 0.701 nan 8.270 nan 0.000 0.434 134 E N 0.570 120.737 120.200 -0.055 0.000 2.463 134 E HA -0.136 4.214 4.350 0.000 0.000 0.191 134 E C 1.067 177.605 176.600 -0.103 0.000 1.083 134 E CA 0.535 56.869 56.400 -0.111 0.000 0.872 134 E CB -0.367 29.312 29.700 -0.036 0.000 0.966 134 E HN 0.678 nan 8.360 nan 0.000 0.491 135 H N 1.462 120.566 119.070 0.057 0.000 2.277 135 H HA -0.347 4.209 4.556 0.000 0.000 0.281 135 H C 1.944 177.315 175.328 0.072 0.000 1.125 135 H CA 2.455 58.551 56.048 0.080 0.000 1.165 135 H CB -1.166 28.637 29.762 0.068 0.000 1.364 135 H HN 0.243 nan 8.280 nan 0.000 0.489 136 S N 0.357 116.073 115.700 0.027 0.000 2.537 136 S HA -0.305 4.165 4.470 0.000 0.000 0.214 136 S C 2.330 176.952 174.600 0.037 0.000 1.157 136 S CA 1.509 59.773 58.200 0.106 0.000 1.500 136 S CB -0.492 62.657 63.200 -0.086 0.000 1.050 136 S HN 0.615 nan 8.310 nan 0.000 0.387 137 R N 0.974 121.454 120.500 -0.033 0.000 2.293 137 R HA -0.220 4.121 4.340 0.000 0.000 0.245 137 R C 1.676 177.990 176.300 0.024 0.000 1.105 137 R CA 2.293 58.388 56.100 -0.009 0.000 0.916 137 R CB -2.004 28.276 30.300 -0.032 0.000 0.963 137 R HN 0.744 nan 8.270 nan 0.000 0.429 138 L N -1.331 119.913 121.223 0.036 0.000 2.974 138 L HA 0.325 4.665 4.340 0.000 0.000 0.250 138 L C 0.695 177.622 176.870 0.096 0.000 1.376 138 L CA 1.033 55.908 54.840 0.059 0.000 1.170 138 L CB -0.572 41.523 42.059 0.059 0.000 1.577 138 L HN 0.259 nan 8.230 nan 0.000 0.429 139 A N -1.380 121.493 122.820 0.087 0.000 2.653 139 A HA 0.597 4.917 4.320 0.000 0.000 0.231 139 A C 0.492 178.120 177.584 0.073 0.000 1.146 139 A CA 0.438 52.539 52.037 0.108 0.000 1.024 139 A CB -0.151 18.932 19.000 0.138 0.000 1.202 139 A HN 0.559 nan 8.150 nan 0.000 0.543 140 S N -3.121 112.610 115.700 0.052 0.000 2.655 140 S HA 0.721 5.191 4.470 0.000 0.000 0.266 140 S C 0.949 175.566 174.600 0.028 0.000 1.149 140 S CA 0.190 58.412 58.200 0.037 0.000 0.818 140 S CB 0.493 63.712 63.200 0.031 0.000 1.130 140 S HN 2.037 nan 8.310 nan 0.000 0.476 141 G N 1.602 110.415 108.800 0.021 0.000 2.686 141 G HA2 -0.355 3.605 3.960 0.000 0.000 0.329 141 G HA3 -0.355 3.605 3.960 0.000 0.000 0.329 141 G C 0.270 175.181 174.900 0.017 0.000 1.187 141 G CA 1.297 46.407 45.100 0.016 0.000 0.965 141 G HN 0.975 nan 8.290 nan 0.000 0.549 142 D N 1.948 122.358 120.400 0.016 0.000 2.398 142 D HA 0.395 5.035 4.640 0.000 0.000 0.210 142 D C 1.577 177.889 176.300 0.020 0.000 1.094 142 D CA 1.094 55.103 54.000 0.016 0.000 0.839 142 D CB -0.424 40.383 40.800 0.011 0.000 0.963 142 D HN 0.744 nan 8.370 nan 0.000 0.506 143 G N 0.252 109.067 108.800 0.025 0.000 2.583 143 G HA2 0.132 4.092 3.960 0.000 0.000 0.230 143 G HA3 0.132 4.092 3.960 0.000 0.000 0.230 143 G C 1.250 176.172 174.900 0.037 0.000 1.249 143 G CA 0.251 45.371 45.100 0.034 0.000 0.857 143 G HN 0.196 nan 8.290 nan 0.000 0.569 144 A N 1.902 124.745 122.820 0.039 0.000 1.877 144 A HA -0.027 4.293 4.320 0.000 0.000 0.216 144 A C 2.471 180.083 177.584 0.046 0.000 1.186 144 A CA 1.435 53.493 52.037 0.035 0.000 0.620 144 A CB -0.360 18.658 19.000 0.030 0.000 0.822 144 A HN 0.525 nan 8.150 nan 0.000 0.443 145 L N -0.291 120.974 121.223 0.070 0.000 2.042 145 L HA -0.113 4.227 4.340 0.000 0.000 0.210 145 L C 2.521 179.444 176.870 0.088 0.000 1.076 145 L CA 2.145 57.042 54.840 0.094 0.000 0.749 145 L CB -1.146 41.016 42.059 0.171 0.000 0.893 145 L HN 0.515 nan 8.230 nan 0.000 0.432 146 R N -1.048 119.497 120.500 0.076 0.000 2.092 146 R HA -0.095 4.245 4.340 0.000 0.000 0.231 146 R C 2.282 178.609 176.300 0.044 0.000 1.119 146 R CA 1.354 57.491 56.100 0.061 0.000 0.970 146 R CB 0.075 30.404 30.300 0.049 0.000 0.864 146 R HN 0.290 nan 8.270 nan 0.000 0.440 147 S N 1.060 116.783 115.700 0.037 0.000 2.402 147 S HA -0.136 4.335 4.470 0.000 0.000 0.229 147 S C 1.650 176.265 174.600 0.025 0.000 1.021 147 S CA 0.948 59.164 58.200 0.027 0.000 0.974 147 S CB -0.239 62.974 63.200 0.022 0.000 0.800 147 S HN 0.266 nan 8.310 nan 0.000 0.484 148 L N 2.619 123.859 121.223 0.028 0.000 2.005 148 L HA -0.068 4.272 4.340 0.000 0.000 0.207 148 L C 2.378 179.263 176.870 0.025 0.000 1.072 148 L CA 2.285 57.138 54.840 0.022 0.000 0.744 148 L CB -1.148 40.922 42.059 0.018 0.000 0.895 148 L HN 0.384 nan 8.230 nan 0.000 0.433 149 S N -2.911 112.812 115.700 0.038 0.000 2.406 149 S HA -0.152 4.318 4.470 0.000 0.000 0.228 149 S C 1.917 176.536 174.600 0.032 0.000 1.020 149 S CA 1.383 59.608 58.200 0.041 0.000 0.965 149 S CB -1.077 62.161 63.200 0.063 0.000 0.798 149 S HN 0.503 nan 8.310 nan 0.000 0.488 150 T N 2.251 116.823 114.554 0.029 0.000 2.777 150 T HA 0.167 4.517 4.350 0.000 0.000 0.266 150 T C 2.164 176.874 174.700 0.016 0.000 1.040 150 T CA 1.253 63.366 62.100 0.022 0.000 1.141 150 T CB -0.717 68.164 68.868 0.021 0.000 0.868 150 T HN 0.606 nan 8.240 nan 0.000 0.444 151 A N 1.239 124.068 122.820 0.015 0.000 1.877 151 A HA -0.005 4.315 4.320 0.000 0.000 0.216 151 A C 2.251 179.840 177.584 0.009 0.000 1.186 151 A CA 1.308 53.351 52.037 0.011 0.000 0.620 151 A CB -0.878 18.127 19.000 0.009 0.000 0.822 151 A HN 0.498 nan 8.150 nan 0.000 0.443 152 L N -0.699 120.531 121.223 0.012 0.000 2.046 152 L HA -0.208 4.132 4.340 0.000 0.000 0.208 152 L C 3.075 179.951 176.870 0.010 0.000 1.077 152 L CA 1.109 55.956 54.840 0.010 0.000 0.747 152 L CB -0.640 41.426 42.059 0.012 0.000 0.896 152 L HN 0.433 nan 8.230 nan 0.000 0.432 153 A N 0.406 123.234 122.820 0.014 0.000 1.940 153 A HA -0.136 4.184 4.320 0.000 0.000 0.219 153 A C 2.405 179.993 177.584 0.007 0.000 1.176 153 A CA 1.795 53.839 52.037 0.012 0.000 0.631 153 A CB -1.178 17.831 19.000 0.015 0.000 0.814 153 A HN 0.460 nan 8.150 nan 0.000 0.446 154 G N -0.193 108.611 108.800 0.006 0.000 2.403 154 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 154 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 154 G C 1.496 176.396 174.900 0.000 0.000 1.154 154 G CA 1.003 46.104 45.100 0.003 0.000 0.784 154 G HN 0.482 nan 8.290 nan 0.000 0.538 155 I N 0.095 120.666 120.570 0.001 0.000 2.252 155 I HA -0.102 4.068 4.170 0.000 0.000 0.245 155 I C 2.784 178.901 176.117 -0.001 0.000 1.102 155 I CA 0.949 62.248 61.300 -0.001 0.000 1.385 155 I CB -0.198 37.802 38.000 0.000 0.000 1.064 155 I HN 0.093 nan 8.210 nan 0.000 0.414 156 R N 1.337 121.838 120.500 0.002 0.000 2.096 156 R HA -0.183 4.157 4.340 0.000 0.000 0.235 156 R C 2.204 178.504 176.300 0.000 0.000 1.127 156 R CA 1.730 57.831 56.100 0.002 0.000 0.968 156 R CB -0.143 30.160 30.300 0.005 0.000 0.861 156 R HN 0.378 nan 8.270 nan 0.000 0.440 157 A N -0.481 122.339 122.820 0.000 0.000 1.903 157 A HA 0.105 4.425 4.320 0.000 0.000 0.213 157 A C 2.058 179.639 177.584 -0.005 0.000 1.185 157 A CA 1.087 53.123 52.037 -0.002 0.000 0.628 157 A CB -0.310 18.689 19.000 -0.001 0.000 0.830 157 A HN 0.507 nan 8.150 nan 0.000 0.446 158 G N -0.914 107.882 108.800 -0.006 0.000 3.088 158 G HA2 0.300 4.261 3.960 0.000 0.000 0.217 158 G HA3 0.300 4.261 3.960 0.000 0.000 0.217 158 G C 0.658 175.550 174.900 -0.013 0.000 1.159 158 G CA 0.782 45.876 45.100 -0.011 0.000 0.760 158 G HN 0.493 nan 8.290 nan 0.000 0.550 159 S N -0.542 115.152 115.700 -0.010 0.000 2.610 159 S HA 0.287 4.757 4.470 0.000 0.000 0.273 159 S C 0.901 175.494 174.600 -0.012 0.000 1.274 159 S CA -0.378 57.815 58.200 -0.011 0.000 1.023 159 S CB 1.545 64.740 63.200 -0.008 0.000 0.962 159 S HN 0.308 nan 8.310 nan 0.000 0.523 160 Q N 1.641 121.433 119.800 -0.013 0.000 2.282 160 Q HA 0.249 4.589 4.340 0.000 0.000 0.206 160 Q C -0.687 175.308 176.000 -0.009 0.000 0.878 160 Q CA -0.048 55.747 55.803 -0.012 0.000 0.944 160 Q CB 0.812 29.540 28.738 -0.017 0.000 1.100 160 Q HN 0.478 nan 8.270 nan 0.000 0.509 161 V N 1.726 121.636 119.914 -0.007 0.000 2.333 161 V HA 0.023 4.143 4.120 0.000 0.000 0.274 161 V C 1.176 177.268 176.094 -0.004 0.000 1.028 161 V CA -0.062 62.236 62.300 -0.005 0.000 0.851 161 V CB 1.232 33.053 31.823 -0.004 0.000 1.000 161 V HN 0.303 nan 8.190 nan 0.000 0.456 162 E N 3.301 123.500 120.200 -0.003 0.000 2.130 162 E HA -0.298 4.052 4.350 0.000 0.000 0.196 162 E C 1.844 178.443 176.600 -0.001 0.000 0.998 162 E CA 1.999 58.398 56.400 -0.002 0.000 0.806 162 E CB 0.325 30.024 29.700 -0.001 0.000 0.738 162 E HN 0.836 nan 8.360 nan 0.000 0.459 163 E N 0.213 120.412 120.200 -0.001 0.000 2.106 163 E HA -0.109 4.241 4.350 0.000 0.000 0.192 163 E C 1.940 178.540 176.600 -0.001 0.000 0.984 163 E CA 1.676 58.076 56.400 -0.001 0.000 0.806 163 E CB -0.235 29.464 29.700 -0.001 0.000 0.750 163 E HN 0.108 nan 8.360 nan 0.000 0.458 164 S N 0.160 115.860 115.700 -0.001 0.000 2.383 164 S HA -0.064 4.406 4.470 0.000 0.000 0.227 164 S C 1.866 176.465 174.600 -0.001 0.000 1.026 164 S CA 1.055 59.255 58.200 -0.001 0.000 0.981 164 S CB -0.199 63.000 63.200 -0.002 0.000 0.818 164 S HN 0.296 nan 8.310 nan 0.000 0.472 165 R N 0.706 121.206 120.500 -0.001 0.000 2.066 165 R HA 0.004 4.344 4.340 0.000 0.000 0.232 165 R C 2.062 178.363 176.300 0.001 0.000 1.131 165 R CA 1.128 57.228 56.100 -0.000 0.000 0.955 165 R CB -0.510 29.790 30.300 -0.001 0.000 0.851 165 R HN 0.323 nan 8.270 nan 0.000 0.432 166 I N 1.319 121.890 120.570 0.001 0.000 2.142 166 I HA -0.258 3.912 4.170 0.000 0.000 0.240 166 I C 2.463 178.581 176.117 0.002 0.000 1.078 166 I CA 1.458 62.759 61.300 0.002 0.000 1.343 166 I CB -1.254 36.747 38.000 0.001 0.000 1.046 166 I HN 0.168 nan 8.210 nan 0.000 0.405 167 Q N 0.715 120.516 119.800 0.001 0.000 2.061 167 Q HA -0.141 4.200 4.340 0.000 0.000 0.204 167 Q C 2.427 178.427 176.000 0.001 0.000 0.984 167 Q CA 2.152 57.956 55.803 0.001 0.000 0.846 167 Q CB -0.661 28.077 28.738 -0.000 0.000 0.902 167 Q HN 0.559 nan 8.270 nan 0.000 0.421 168 A N 0.257 123.079 122.820 0.002 0.000 1.933 168 A HA -0.095 4.225 4.320 0.000 0.000 0.218 168 A C 2.316 179.903 177.584 0.006 0.000 1.175 168 A CA 1.886 53.925 52.037 0.004 0.000 0.628 168 A CB -1.020 17.982 19.000 0.004 0.000 0.814 168 A HN 0.466 nan 8.150 nan 0.000 0.444 169 G N -0.654 108.149 108.800 0.006 0.000 2.404 169 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 169 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 169 G C 1.744 176.649 174.900 0.009 0.000 1.174 169 G CA 0.777 45.882 45.100 0.009 0.000 0.780 169 G HN 0.540 nan 8.290 nan 0.000 0.537 170 R N -0.553 119.951 120.500 0.006 0.000 2.094 170 R HA -0.078 4.262 4.340 0.000 0.000 0.239 170 R C 2.490 178.794 176.300 0.006 0.000 1.137 170 R CA 1.193 57.297 56.100 0.006 0.000 0.943 170 R CB -0.707 29.594 30.300 0.003 0.000 0.850 170 R HN 0.237 nan 8.270 nan 0.000 0.433 171 L N 0.869 122.094 121.223 0.003 0.000 2.079 171 L HA -0.158 4.182 4.340 0.000 0.000 0.210 171 L C 2.320 179.195 176.870 0.008 0.000 1.081 171 L CA 1.504 56.344 54.840 0.000 0.000 0.752 171 L CB -0.818 41.239 42.059 -0.002 0.000 0.896 171 L HN 0.213 nan 8.230 nan 0.000 0.433 172 L N -1.074 120.158 121.223 0.016 0.000 2.217 172 L HA -0.131 4.209 4.340 0.000 0.000 0.211 172 L C 2.247 179.141 176.870 0.040 0.000 1.107 172 L CA 0.763 55.620 54.840 0.030 0.000 0.783 172 L CB -0.223 41.853 42.059 0.029 0.000 0.919 172 L HN 0.278 nan 8.230 nan 0.000 0.442 173 E N -0.232 119.986 120.200 0.030 0.000 2.400 173 E HA -0.026 4.325 4.350 0.000 0.000 0.195 173 E C 0.752 177.374 176.600 0.036 0.000 1.012 173 E CA -0.071 56.350 56.400 0.035 0.000 0.875 173 E CB 0.091 29.805 29.700 0.024 0.000 0.859 173 E HN 0.314 nan 8.360 nan 0.000 0.498 174 R N 2.414 122.928 120.500 0.024 0.000 2.538 174 R HA 0.004 4.344 4.340 0.000 0.000 0.282 174 R C -0.111 176.206 176.300 0.029 0.000 1.009 174 R CA 0.101 56.209 56.100 0.014 0.000 1.063 174 R CB 0.382 30.677 30.300 -0.008 0.000 0.945 174 R HN -0.119 nan 8.270 nan 0.000 0.414 175 S N 5.403 121.124 115.700 0.036 0.000 2.523 175 S HA 0.315 4.785 4.470 0.000 0.000 0.275 175 S C 0.090 174.713 174.600 0.039 0.000 1.281 175 S CA -0.897 57.347 58.200 0.073 0.000 1.050 175 S CB 1.150 64.392 63.200 0.070 0.000 0.937 175 S HN 0.437 nan 8.310 nan 0.000 0.492 176 I N 2.646 123.263 120.570 0.079 0.000 2.371 176 I HA 0.404 4.574 4.170 0.000 0.000 0.282 176 I C 1.176 177.409 176.117 0.193 0.000 1.031 176 I CA -0.051 61.195 61.300 -0.089 0.000 1.180 176 I CB -0.209 37.394 38.000 -0.663 0.000 1.336 176 I HN 1.138 nan 8.210 nan 0.000 0.467 177 G N 4.826 113.691 108.800 0.109 0.000 2.338 177 G HA2 -0.081 3.879 3.960 0.000 0.000 0.296 177 G HA3 -0.081 3.879 3.960 0.000 0.000 0.296 177 G C 1.098 176.110 174.900 0.186 0.000 1.040 177 G CA 0.724 45.929 45.100 0.175 0.000 1.004 177 G HN 1.477 nan 8.290 nan 0.000 0.509 178 G N -1.467 107.411 108.800 0.129 0.000 2.304 178 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 178 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 178 G C 0.530 175.503 174.900 0.122 0.000 1.014 178 G CA 0.708 45.868 45.100 0.100 0.000 0.619 178 G HN 1.390 nan 8.290 nan 0.000 0.525 179 I N 1.805 122.506 120.570 0.217 0.000 2.392 179 I HA 0.609 4.779 4.170 0.000 0.000 0.295 179 I C 1.018 177.342 176.117 0.344 0.000 0.985 179 I CA -0.569 60.856 61.300 0.208 0.000 1.221 179 I CB 1.821 39.865 38.000 0.074 0.000 1.366 179 I HN 0.312 nan 8.210 nan 0.000 0.467 180 A N 5.261 128.208 122.820 0.212 0.000 2.548 180 A HA 0.028 4.348 4.320 0.000 0.000 0.247 180 A C 1.112 178.883 177.584 0.313 0.000 1.067 180 A CA -0.223 51.929 52.037 0.192 0.000 0.757 180 A CB 0.111 19.177 19.000 0.110 0.000 0.996 180 A HN 0.865 nan 8.150 nan 0.000 0.504 181 L N 2.279 123.622 121.223 0.200 0.000 2.085 181 L HA -0.305 4.035 4.340 0.000 0.000 0.218 181 L C 2.478 179.502 176.870 0.255 0.000 1.080 181 L CA 2.896 57.833 54.840 0.161 0.000 0.776 181 L CB -0.478 41.592 42.059 0.018 0.000 0.891 181 L HN 0.917 nan 8.230 nan 0.000 0.437 182 Q N -1.778 118.124 119.800 0.171 0.000 2.515 182 Q HA -0.158 4.183 4.340 0.000 0.000 0.212 182 Q C 1.270 177.348 176.000 0.129 0.000 0.970 182 Q CA 0.851 56.733 55.803 0.131 0.000 0.941 182 Q CB -0.083 28.701 28.738 0.078 0.000 0.998 182 Q HN 0.676 nan 8.270 nan 0.000 0.518 183 Q N -0.737 119.163 119.800 0.167 0.000 2.349 183 Q HA -0.029 4.311 4.340 0.000 0.000 0.209 183 Q C 1.028 177.031 176.000 0.005 0.000 0.920 183 Q CA 0.434 56.258 55.803 0.034 0.000 0.901 183 Q CB -0.192 28.511 28.738 -0.058 0.000 1.021 183 Q HN 0.515 nan 8.270 nan 0.000 0.519 184 W N 1.594 122.897 121.300 0.006 0.000 2.560 184 W HA -0.031 4.629 4.660 0.000 0.000 0.252 184 W C 1.680 178.208 176.519 0.015 0.000 1.242 184 W CA 1.160 58.511 57.345 0.010 0.000 1.242 184 W CB -0.186 29.280 29.460 0.010 0.000 1.136 184 W HN 0.147 nan 8.180 nan 0.000 0.625 185 G N -0.691 108.222 108.800 0.189 0.000 3.448 185 G HA2 0.111 4.071 3.960 0.000 0.000 0.261 185 G HA3 0.111 4.071 3.960 0.000 0.000 0.261 185 G C -0.007 174.931 174.900 0.064 0.000 1.173 185 G CA -0.239 44.934 45.100 0.122 0.000 0.835 185 G HN -0.090 nan 8.290 nan 0.000 0.534 186 T N 0.219 114.793 114.554 0.032 0.000 2.882 186 T HA 0.347 4.697 4.350 0.000 0.000 0.287 186 T C 0.407 175.108 174.700 0.002 0.000 0.992 186 T CA -0.002 62.099 62.100 0.002 0.000 1.076 186 T CB 1.652 70.500 68.868 -0.033 0.000 0.961 186 T HN 0.033 nan 8.240 nan 0.000 0.490 187 T N 2.787 117.344 114.554 0.004 0.000 2.848 187 T HA 0.413 4.764 4.350 0.000 0.000 0.283 187 T C 1.051 175.748 174.700 -0.005 0.000 0.919 187 T CA 0.409 62.513 62.100 0.008 0.000 1.071 187 T CB -1.126 67.747 68.868 0.009 0.000 0.912 187 T HN 0.985 nan 8.240 nan 0.000 0.570 188 G N 3.678 112.474 108.800 -0.006 0.000 2.374 188 G HA2 -0.038 3.922 3.960 0.000 0.000 0.289 188 G HA3 -0.038 3.922 3.960 0.000 0.000 0.289 188 G C 0.430 175.303 174.900 -0.045 0.000 1.004 188 G CA -0.032 45.055 45.100 -0.020 0.000 1.292 188 G HN 1.149 nan 8.290 nan 0.000 0.502 189 G N -0.263 108.492 108.800 -0.075 0.000 3.341 189 G HA2 0.805 4.765 3.960 0.000 0.000 0.177 189 G HA3 0.805 4.765 3.960 0.000 0.000 0.177 189 G C 1.234 176.056 174.900 -0.130 0.000 1.236 189 G CA 0.806 45.849 45.100 -0.094 0.000 0.888 189 G HN 1.399 nan 8.290 nan 0.000 0.644 190 A N -0.743 121.974 122.820 -0.173 0.000 2.147 190 A HA 0.563 4.883 4.320 0.000 0.000 0.211 190 A C 2.334 179.724 177.584 -0.323 0.000 1.160 190 A CA 1.654 53.568 52.037 -0.204 0.000 0.781 190 A CB -0.414 18.474 19.000 -0.185 0.000 0.842 190 A HN 0.982 nan 8.150 nan 0.000 0.475 191 A N -0.023 122.542 122.820 -0.424 0.000 1.874 191 A HA 0.019 4.340 4.320 0.000 0.000 0.214 191 A C 2.377 179.716 177.584 -0.409 0.000 1.189 191 A CA 1.768 53.389 52.037 -0.693 0.000 0.615 191 A CB -0.798 17.737 19.000 -0.775 0.000 0.830 191 A HN 0.422 nan 8.150 nan 0.000 0.443 192 S N 0.141 115.705 115.700 -0.226 0.000 2.359 192 S HA -0.212 4.258 4.470 0.000 0.000 0.224 192 S C 2.114 176.571 174.600 -0.237 0.000 1.035 192 S CA 1.507 59.626 58.200 -0.135 0.000 1.018 192 S CB -0.362 62.808 63.200 -0.050 0.000 0.876 192 S HN 0.591 nan 8.310 nan 0.000 0.448 193 Q N 0.625 120.306 119.800 -0.198 0.000 2.049 193 Q HA 0.091 4.431 4.340 0.000 0.000 0.198 193 Q C 2.327 178.219 176.000 -0.179 0.000 0.971 193 Q CA 0.581 56.277 55.803 -0.179 0.000 0.833 193 Q CB -0.570 28.091 28.738 -0.127 0.000 0.896 193 Q HN 0.480 nan 8.270 nan 0.000 0.434 194 L N 0.759 121.869 121.223 -0.189 0.000 2.089 194 L HA -0.245 4.095 4.340 0.000 0.000 0.213 194 L C 2.225 179.033 176.870 -0.104 0.000 1.079 194 L CA 1.149 55.898 54.840 -0.152 0.000 0.758 194 L CB -0.233 41.691 42.059 -0.225 0.000 0.891 194 L HN 0.055 nan 8.230 nan 0.000 0.433 195 V N -0.256 119.577 119.914 -0.135 0.000 2.270 195 V HA -0.307 3.813 4.120 0.000 0.000 0.245 195 V C 2.452 178.479 176.094 -0.112 0.000 1.043 195 V CA 1.582 63.836 62.300 -0.076 0.000 1.014 195 V CB -0.444 31.331 31.823 -0.080 0.000 0.645 195 V HN 0.305 nan 8.190 nan 0.000 0.447 196 L N 0.330 121.417 121.223 -0.227 0.000 1.971 196 L HA -0.225 4.115 4.340 0.000 0.000 0.215 196 L C 2.104 178.930 176.870 -0.074 0.000 1.072 196 L CA 2.145 56.893 54.840 -0.152 0.000 0.758 196 L CB -1.393 40.564 42.059 -0.170 0.000 0.889 196 L HN 0.352 nan 8.230 nan 0.000 0.433 197 D N -0.515 119.838 120.400 -0.077 0.000 2.310 197 D HA 0.053 4.693 4.640 0.000 0.000 0.212 197 D C 1.109 177.392 176.300 -0.028 0.000 0.965 197 D CA 0.774 54.745 54.000 -0.048 0.000 0.879 197 D CB -0.096 40.672 40.800 -0.055 0.000 0.921 197 D HN 0.369 nan 8.370 nan 0.000 0.510 198 A N 0.167 122.974 122.820 -0.022 0.000 2.366 198 A HA 0.506 4.826 4.320 0.000 0.000 0.250 198 A C 0.443 178.033 177.584 0.009 0.000 1.099 198 A CA -0.328 51.713 52.037 0.007 0.000 0.794 198 A CB 0.416 19.439 19.000 0.037 0.000 1.056 198 A HN 0.155 nan 8.150 nan 0.000 0.499 199 S N -0.436 115.274 115.700 0.017 0.000 2.568 199 S HA 0.565 5.035 4.470 0.000 0.000 0.293 199 S C -2.529 172.081 174.600 0.017 0.000 1.089 199 S CA -1.379 56.830 58.200 0.014 0.000 0.945 199 S CB 1.575 64.781 63.200 0.010 0.000 1.077 199 S HN 0.354 nan 8.310 nan 0.000 0.485 200 P HA -0.238 nan 4.420 nan 0.000 0.223 200 P C 0.850 178.156 177.300 0.009 0.000 1.138 200 P CA 1.574 64.682 63.100 0.013 0.000 0.787 200 P CB -0.068 31.639 31.700 0.011 0.000 0.752 201 E N -1.465 118.741 120.200 0.010 0.000 2.079 201 E HA 0.001 4.351 4.350 0.000 0.000 0.191 201 E C 1.976 178.580 176.600 0.008 0.000 0.961 201 E CA 0.136 56.540 56.400 0.006 0.000 0.823 201 E CB -1.255 28.449 29.700 0.007 0.000 0.789 201 E HN 0.122 nan 8.360 nan 0.000 0.459 202 L N 0.592 121.826 121.223 0.018 0.000 2.141 202 L HA -0.037 4.304 4.340 0.000 0.000 0.209 202 L C 2.524 179.413 176.870 0.032 0.000 1.094 202 L CA 1.081 55.940 54.840 0.032 0.000 0.763 202 L CB -0.047 42.043 42.059 0.051 0.000 0.908 202 L HN 0.131 nan 8.230 nan 0.000 0.437 203 R N -0.850 119.666 120.500 0.028 0.000 2.090 203 R HA -0.170 4.170 4.340 0.000 0.000 0.228 203 R C 2.285 178.573 176.300 -0.020 0.000 1.110 203 R CA 1.037 57.149 56.100 0.021 0.000 0.973 203 R CB -0.176 30.143 30.300 0.032 0.000 0.869 203 R HN 0.110 nan 8.270 nan 0.000 0.440 204 R N 1.131 121.617 120.500 -0.023 0.000 2.090 204 R HA -0.086 4.254 4.340 0.000 0.000 0.228 204 R C 1.893 178.145 176.300 -0.080 0.000 1.110 204 R CA 1.551 57.622 56.100 -0.049 0.000 0.973 204 R CB -0.155 30.128 30.300 -0.029 0.000 0.869 204 R HN 0.251 nan 8.270 nan 0.000 0.440 205 E N 0.246 120.413 120.200 -0.055 0.000 2.023 205 E HA -0.221 4.129 4.350 0.000 0.000 0.196 205 E C 1.914 178.448 176.600 -0.110 0.000 1.003 205 E CA 1.848 58.209 56.400 -0.064 0.000 0.809 205 E CB -0.283 29.401 29.700 -0.026 0.000 0.755 205 E HN 0.503 nan 8.360 nan 0.000 0.449 206 I N -0.486 120.021 120.570 -0.104 0.000 2.567 206 I HA -0.168 4.002 4.170 0.000 0.000 0.257 206 I C 2.173 178.119 176.117 -0.285 0.000 1.184 206 I CA 1.529 62.706 61.300 -0.206 0.000 1.451 206 I CB -0.160 37.705 38.000 -0.226 0.000 1.089 206 I HN 0.008 nan 8.210 nan 0.000 0.441 207 T N 1.083 115.484 114.554 -0.254 0.000 2.770 207 T HA -0.111 4.239 4.350 0.000 0.000 0.263 207 T C 1.407 175.724 174.700 -0.638 0.000 1.039 207 T CA 1.794 63.668 62.100 -0.378 0.000 1.142 207 T CB -0.262 68.438 68.868 -0.279 0.000 0.868 207 T HN 0.476 nan 8.240 nan 0.000 0.435 208 D N 1.153 121.289 120.400 -0.440 0.000 2.144 208 D HA -0.074 4.566 4.640 0.000 0.000 0.199 208 D C 2.281 178.441 176.300 -0.234 0.000 0.984 208 D CA 1.057 54.846 54.000 -0.351 0.000 0.834 208 D CB -0.264 40.438 40.800 -0.165 0.000 0.955 208 D HN 0.446 nan 8.370 nan 0.000 0.465 209 Q N -0.137 119.535 119.800 -0.212 0.000 2.049 209 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 209 Q C 2.424 178.331 176.000 -0.155 0.000 0.971 209 Q CA 0.563 56.272 55.803 -0.156 0.000 0.833 209 Q CB -0.060 28.579 28.738 -0.164 0.000 0.896 209 Q HN 0.268 nan 8.270 nan 0.000 0.434 210 L N -0.251 120.841 121.223 -0.218 0.000 2.127 210 L HA -0.240 4.100 4.340 0.000 0.000 0.211 210 L C 2.093 178.964 176.870 0.001 0.000 1.089 210 L CA 1.320 56.067 54.840 -0.155 0.000 0.757 210 L CB -0.472 41.469 42.059 -0.197 0.000 0.899 210 L HN 0.421 nan 8.230 nan 0.000 0.434 211 H N -1.600 117.421 119.070 -0.081 0.000 2.357 211 H HA -0.198 4.359 4.556 0.000 0.000 0.301 211 H C 2.312 177.610 175.328 -0.049 0.000 1.082 211 H CA 0.903 56.918 56.048 -0.056 0.000 1.342 211 H CB 0.232 29.967 29.762 -0.044 0.000 1.389 211 H HN 0.208 nan 8.280 nan 0.000 0.511 212 Q N 1.628 121.469 119.800 0.068 0.000 2.084 212 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 212 Q C 0.980 176.981 176.000 0.003 0.000 0.978 212 Q CA 0.697 56.513 55.803 0.022 0.000 0.844 212 Q CB -0.383 28.351 28.738 -0.005 0.000 0.898 212 Q HN 0.141 nan 8.270 nan 0.000 0.426 216 E N 1.660 121.858 120.200 -0.004 0.000 2.107 216 E HA 0.023 4.373 4.350 0.000 0.000 0.191 216 E C 1.749 178.346 176.600 -0.005 0.000 0.982 216 E CA 1.377 57.774 56.400 -0.005 0.000 0.809 216 E CB -0.176 29.521 29.700 -0.006 0.000 0.756 216 E HN 0.365 nan 8.360 nan 0.000 0.459 217 V N 1.391 121.302 119.914 -0.006 0.000 2.392 217 V HA -0.302 3.818 4.120 0.000 0.000 0.249 217 V C 2.276 178.367 176.094 -0.005 0.000 1.059 217 V CA 1.868 64.165 62.300 -0.005 0.000 1.051 217 V CB -0.611 31.208 31.823 -0.005 0.000 0.658 217 V HN 0.329 nan 8.190 nan 0.000 0.455 218 A N -0.689 122.127 122.820 -0.006 0.000 1.972 218 A HA -0.116 4.204 4.320 0.000 0.000 0.219 218 A C 2.186 179.767 177.584 -0.005 0.000 1.169 218 A CA 1.586 53.619 52.037 -0.007 0.000 0.635 218 A CB -0.358 18.636 19.000 -0.009 0.000 0.810 218 A HN 0.523 nan 8.150 nan 0.000 0.446 219 L N -1.039 120.182 121.223 -0.005 0.000 2.068 219 L HA -0.059 4.281 4.340 0.000 0.000 0.204 219 L C 2.532 179.400 176.870 -0.003 0.000 1.076 219 L CA 0.711 55.549 54.840 -0.004 0.000 0.753 219 L CB -0.488 41.569 42.059 -0.003 0.000 0.910 219 L HN 0.387 nan 8.230 nan 0.000 0.439 220 L N 0.715 121.937 121.223 -0.003 0.000 1.997 220 L HA -0.314 4.026 4.340 0.000 0.000 0.216 220 L C 2.983 179.851 176.870 -0.002 0.000 1.074 220 L CA 2.125 56.964 54.840 -0.002 0.000 0.763 220 L CB -0.396 41.662 42.059 -0.002 0.000 0.890 220 L HN 0.415 nan 8.230 nan 0.000 0.434 221 R N -0.404 120.095 120.500 -0.002 0.000 2.152 221 R HA -0.206 4.134 4.340 0.000 0.000 0.232 221 R C 1.922 178.221 176.300 -0.001 0.000 1.117 221 R CA 1.514 57.613 56.100 -0.002 0.000 0.981 221 R CB -0.364 29.935 30.300 -0.002 0.000 0.870 221 R HN 0.535 nan 8.270 nan 0.000 0.451 222 Q N 0.557 120.356 119.800 -0.002 0.000 2.079 222 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 222 Q C 2.372 178.371 176.000 -0.000 0.000 0.974 222 Q CA 1.662 57.465 55.803 -0.001 0.000 0.840 222 Q CB -0.150 28.587 28.738 -0.001 0.000 0.898 222 Q HN 0.544 nan 8.270 nan 0.000 0.430 223 A N 0.513 123.332 122.820 -0.001 0.000 1.902 223 A HA -0.135 4.185 4.320 0.000 0.000 0.217 223 A C 2.344 179.928 177.584 -0.001 0.000 1.181 223 A CA 1.368 53.405 52.037 -0.001 0.000 0.623 223 A CB -0.669 18.331 19.000 -0.001 0.000 0.818 223 A HN 0.208 nan 8.150 nan 0.000 0.443 224 V N 0.035 119.948 119.914 -0.001 0.000 2.427 224 V HA -0.242 3.878 4.120 0.000 0.000 0.248 224 V C 2.370 178.463 176.094 -0.001 0.000 1.051 224 V CA 2.120 64.419 62.300 -0.002 0.000 1.048 224 V CB -0.841 30.981 31.823 -0.002 0.000 0.666 224 V HN 0.613 nan 8.190 nan 0.000 0.456 225 E N 0.773 120.974 120.200 0.000 0.000 2.085 225 E HA -0.212 4.139 4.350 0.000 0.000 0.194 225 E C 2.356 178.958 176.600 0.004 0.000 0.994 225 E CA 1.783 58.184 56.400 0.002 0.000 0.801 225 E CB -0.213 29.489 29.700 0.002 0.000 0.743 225 E HN 0.744 nan 8.360 nan 0.000 0.453 226 S N 0.283 115.985 115.700 0.004 0.000 2.461 226 S HA -0.130 4.340 4.470 0.000 0.000 0.228 226 S C 1.896 176.499 174.600 0.005 0.000 1.005 226 S CA 0.967 59.171 58.200 0.006 0.000 0.942 226 S CB 0.101 63.304 63.200 0.006 0.000 0.776 226 S HN 0.270 nan 8.310 nan 0.000 0.514 227 E N 1.040 121.240 120.200 0.001 0.000 2.072 227 E HA -0.069 4.281 4.350 0.000 0.000 0.190 227 E C 1.818 178.414 176.600 -0.006 0.000 0.982 227 E CA 1.092 57.490 56.400 -0.004 0.000 0.803 227 E CB -0.174 29.521 29.700 -0.008 0.000 0.755 227 E HN 0.381 nan 8.360 nan 0.000 0.453 228 V N 1.390 121.301 119.914 -0.005 0.000 2.392 228 V HA -0.269 3.851 4.120 0.000 0.000 0.249 228 V C 2.580 178.678 176.094 0.006 0.000 1.059 228 V CA 2.052 64.348 62.300 -0.006 0.000 1.051 228 V CB -0.490 31.332 31.823 -0.002 0.000 0.658 228 V HN 0.479 nan 8.190 nan 0.000 0.455 229 S N -0.153 115.556 115.700 0.014 0.000 2.436 229 S HA -0.161 4.309 4.470 0.000 0.000 0.228 229 S C 2.091 176.716 174.600 0.041 0.000 1.014 229 S CA 1.034 59.251 58.200 0.028 0.000 0.950 229 S CB -0.365 62.849 63.200 0.024 0.000 0.784 229 S HN 0.564 nan 8.310 nan 0.000 0.504 230 R N 0.692 121.210 120.500 0.029 0.000 2.073 230 R HA 0.030 4.370 4.340 0.000 0.000 0.229 230 R C 2.084 178.411 176.300 0.045 0.000 1.120 230 R CA 1.463 57.586 56.100 0.039 0.000 0.967 230 R CB -0.600 29.712 30.300 0.021 0.000 0.862 230 R HN 0.390 nan 8.270 nan 0.000 0.436 231 V N 0.867 120.778 119.914 -0.005 0.000 2.407 231 V HA -0.184 3.936 4.120 0.000 0.000 0.248 231 V C 1.696 177.711 176.094 -0.130 0.000 1.055 231 V CA 2.131 64.379 62.300 -0.088 0.000 1.049 231 V CB -0.103 31.655 31.823 -0.110 0.000 0.662 231 V HN 0.550 nan 8.190 nan 0.000 0.455 232 S N -0.714 115.002 115.700 0.026 0.000 2.573 232 S HA 0.434 4.904 4.470 0.000 0.000 0.244 232 S C 1.437 176.266 174.600 0.381 0.000 0.984 232 S CA 0.337 58.664 58.200 0.212 0.000 1.001 232 S CB 0.644 63.911 63.200 0.110 0.000 0.788 232 S HN 0.435 nan 8.310 nan 0.000 0.456 233 A N 3.247 126.269 122.820 0.338 0.000 1.837 233 A HA -0.137 4.183 4.320 0.000 0.000 0.216 233 A C 1.721 179.332 177.584 0.044 0.000 1.210 233 A CA 1.795 53.932 52.037 0.166 0.000 0.632 233 A CB -0.951 18.124 19.000 0.125 0.000 0.843 233 A HN 0.601 nan 8.150 nan 0.000 0.448 234 D N -1.346 118.927 120.400 -0.211 0.000 2.371 234 D HA 0.108 4.748 4.640 0.000 0.000 0.234 234 D C -0.296 175.492 176.300 -0.854 0.000 1.049 234 D CA 0.558 54.187 54.000 -0.618 0.000 0.907 234 D CB -0.216 40.120 40.800 -0.772 0.000 0.891 234 D HN 0.569 nan 8.370 nan 0.000 0.531 235 Y N 0.000 120.300 120.300 0.001 0.000 2.660 235 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 235 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 235 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 235 Y HN 0.000 nan 8.280 nan 0.000 0.758