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 2nzj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA LYRVVLLGDP GVGKTSLASL DATA SEQUENCE FAGKXXXXXH EQLGEDVYER TLTVDGEDTT LVVVDTWXXX XXXXSWSQES DATA SEQUENCE CLQGGSAYVI VYSIADRGSF ESASELRIQL RRTXXXXHVP IILVGNKADL DATA SEQUENCE ARCREVSVEE GRACAVVFDC KFIETSATLQ HNVAELFEGV VRQLRLRRR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.257 176.300 -0.072 0.000 1.140 0 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 0 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 80 L N 0.276 121.167 121.223 -0.553 0.000 2.410 80 L HA 0.877 5.220 4.340 0.005 0.000 0.270 80 L C -1.864 174.686 176.870 -0.534 0.000 0.983 80 L CA -0.415 54.187 54.840 -0.397 0.000 0.822 80 L CB 1.723 43.673 42.059 -0.182 0.000 1.285 80 L HN 0.764 nan 8.230 nan 0.000 0.409 81 Y N 3.095 123.396 120.300 0.002 0.000 2.512 81 Y HA 0.520 5.073 4.550 0.005 0.000 0.348 81 Y C -0.464 175.415 175.900 -0.036 0.000 0.990 81 Y CA -0.902 57.186 58.100 -0.020 0.000 1.033 81 Y CB 1.984 40.430 38.460 -0.023 0.000 1.259 81 Y HN 0.455 nan 8.280 nan 0.000 0.461 82 R N 2.235 122.800 120.500 0.108 0.000 2.207 82 R HA 0.635 4.978 4.340 0.005 0.000 0.334 82 R C -1.872 174.380 176.300 -0.081 0.000 1.013 82 R CA -0.401 55.702 56.100 0.004 0.000 0.858 82 R CB 0.668 30.956 30.300 -0.021 0.000 1.094 82 R HN 0.564 nan 8.270 nan 0.000 0.457 83 V N 5.882 125.742 119.914 -0.089 0.000 2.384 83 V HA 0.306 4.429 4.120 0.005 0.000 0.287 83 V C -0.329 175.677 176.094 -0.147 0.000 1.020 83 V CA -0.775 61.432 62.300 -0.155 0.000 0.850 83 V CB 1.760 33.522 31.823 -0.102 0.000 0.987 83 V HN 0.499 nan 8.190 nan 0.000 0.436 84 V N 6.393 126.158 119.914 -0.247 0.000 2.398 84 V HA 0.440 4.563 4.120 0.005 0.000 0.286 84 V C -0.048 176.044 176.094 -0.004 0.000 1.026 84 V CA -0.583 61.656 62.300 -0.101 0.000 0.868 84 V CB 1.609 33.372 31.823 -0.101 0.000 0.982 84 V HN 0.635 nan 8.190 nan 0.000 0.443 85 L N 6.331 127.581 121.223 0.045 0.000 2.260 85 L HA 0.516 4.860 4.340 0.005 0.000 0.289 85 L C -0.424 176.453 176.870 0.012 0.000 1.057 85 L CA 0.033 54.896 54.840 0.038 0.000 0.811 85 L CB 0.799 42.903 42.059 0.075 0.000 1.184 85 L HN 0.466 nan 8.230 nan 0.000 0.429 86 L N 2.907 124.063 121.223 -0.111 0.000 2.319 86 L HA 0.979 5.323 4.340 0.005 0.000 0.267 86 L C 0.267 177.019 176.870 -0.197 0.000 1.011 86 L CA -0.705 53.900 54.840 -0.393 0.000 0.818 86 L CB 2.084 43.750 42.059 -0.656 0.000 1.316 86 L HN 0.710 nan 8.230 nan 0.000 0.432 87 G N 0.194 108.894 108.800 -0.167 0.000 2.333 87 G HA2 0.058 4.022 3.960 0.005 0.000 0.330 87 G HA3 0.058 4.022 3.960 0.005 0.000 0.330 87 G C -1.890 173.177 174.900 0.278 0.000 1.465 87 G CA -0.988 44.160 45.100 0.081 0.000 0.996 87 G HN 0.424 nan 8.290 nan 0.000 0.655 88 D N 1.110 121.649 120.400 0.233 0.000 2.390 88 D HA 0.391 5.034 4.640 0.005 0.000 0.236 88 D C -1.779 174.629 176.300 0.181 0.000 1.189 88 D CA -0.093 54.037 54.000 0.217 0.000 0.887 88 D CB 0.543 41.440 40.800 0.162 0.000 1.198 88 D HN 0.211 nan 8.370 nan 0.000 0.444 89 P HA 0.159 nan 4.420 nan 0.000 0.268 89 P C 0.765 178.122 177.300 0.094 0.000 1.205 89 P CA 0.271 63.436 63.100 0.108 0.000 0.771 89 P CB 0.655 32.400 31.700 0.074 0.000 0.858 90 G N 1.407 110.257 108.800 0.083 0.000 2.175 90 G HA2 -0.286 3.677 3.960 0.005 0.000 0.244 90 G HA3 -0.286 3.677 3.960 0.005 0.000 0.244 90 G C 0.684 175.624 174.900 0.068 0.000 0.982 90 G CA 0.239 45.380 45.100 0.069 0.000 0.641 90 G HN 0.542 nan 8.290 nan 0.000 0.527 91 V N -1.996 117.966 119.914 0.080 0.000 3.041 91 V HA 0.540 4.663 4.120 0.005 0.000 0.260 91 V C 1.894 178.009 176.094 0.035 0.000 1.105 91 V CA 1.621 63.961 62.300 0.067 0.000 1.125 91 V CB -0.163 31.715 31.823 0.092 0.000 0.730 91 V HN 2.263 nan 8.190 nan 0.000 0.479 92 G N 0.181 109.006 108.800 0.043 0.000 2.155 92 G HA2 -0.184 3.779 3.960 0.005 0.000 0.135 92 G HA3 -0.184 3.779 3.960 0.005 0.000 0.135 92 G C 0.522 175.440 174.900 0.031 0.000 1.023 92 G CA 0.253 45.369 45.100 0.028 0.000 0.688 92 G HN 0.446 nan 8.290 nan 0.000 0.499 93 K N -0.321 120.110 120.400 0.052 0.000 2.002 93 K HA -0.062 4.261 4.320 0.005 0.000 0.209 93 K C 2.526 179.156 176.600 0.050 0.000 1.048 93 K CA 1.870 58.194 56.287 0.062 0.000 0.930 93 K CB -0.293 32.269 32.500 0.102 0.000 0.714 93 K HN 0.292 nan 8.250 nan 0.000 0.438 94 T N 1.079 115.666 114.554 0.055 0.000 2.788 94 T HA -0.096 4.258 4.350 0.005 0.000 0.268 94 T C 2.088 176.768 174.700 -0.033 0.000 1.044 94 T CA 1.464 63.581 62.100 0.028 0.000 1.139 94 T CB -0.135 68.778 68.868 0.076 0.000 0.867 94 T HN 0.162 nan 8.240 nan 0.000 0.454 95 S N 1.557 117.256 115.700 -0.003 0.000 2.356 95 S HA 0.027 4.500 4.470 0.005 0.000 0.223 95 S C 2.049 176.641 174.600 -0.014 0.000 1.032 95 S CA 0.889 59.083 58.200 -0.010 0.000 1.005 95 S CB -0.491 62.714 63.200 0.009 0.000 0.867 95 S HN 0.371 nan 8.310 nan 0.000 0.449 96 L N 1.211 122.447 121.223 0.022 0.000 2.046 96 L HA -0.144 4.199 4.340 0.005 0.000 0.208 96 L C 2.816 179.733 176.870 0.079 0.000 1.077 96 L CA 1.229 56.129 54.840 0.101 0.000 0.747 96 L CB -0.733 41.403 42.059 0.128 0.000 0.896 96 L HN 0.336 nan 8.230 nan 0.000 0.432 97 A N -0.603 122.176 122.820 -0.068 0.000 1.930 97 A HA -0.167 4.156 4.320 0.005 0.000 0.217 97 A C 2.498 179.764 177.584 -0.531 0.000 1.175 97 A CA 1.978 53.816 52.037 -0.330 0.000 0.627 97 A CB -0.516 18.171 19.000 -0.522 0.000 0.815 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 S N -0.009 115.438 115.700 -0.423 0.000 2.383 98 S HA -0.048 4.425 4.470 0.005 0.000 0.227 98 S C 1.790 176.297 174.600 -0.156 0.000 1.026 98 S CA 1.277 59.304 58.200 -0.288 0.000 0.981 98 S CB -0.416 62.706 63.200 -0.130 0.000 0.818 98 S HN 0.506 nan 8.310 nan 0.000 0.472 99 L N 0.124 121.288 121.223 -0.098 0.000 2.083 99 L HA -0.083 4.260 4.340 0.005 0.000 0.209 99 L C 2.263 179.071 176.870 -0.104 0.000 1.083 99 L CA 1.288 56.094 54.840 -0.058 0.000 0.752 99 L CB -0.490 41.575 42.059 0.011 0.000 0.899 99 L HN 0.296 nan 8.230 nan 0.000 0.433 100 F N 1.012 120.757 119.950 -0.341 0.000 2.134 100 F HA -0.199 4.331 4.527 0.004 0.000 0.299 100 F C 2.395 177.999 175.800 -0.326 0.000 1.097 100 F CA 1.255 58.928 58.000 -0.544 0.000 1.264 100 F CB -0.245 38.068 39.000 -1.144 0.000 1.001 100 F HN -0.021 nan 8.300 nan 0.000 0.479 101 A N 0.404 123.015 122.820 -0.348 0.000 2.015 101 A HA 0.303 4.626 4.320 0.005 0.000 0.219 101 A C 1.673 179.101 177.584 -0.260 0.000 1.163 101 A CA 1.270 53.135 52.037 -0.287 0.000 0.646 101 A CB -1.540 17.500 19.000 0.067 0.000 0.806 101 A HN 1.099 nan 8.150 nan 0.000 0.448 102 G N -2.391 106.288 108.800 -0.203 0.000 2.725 102 G HA2 0.301 4.264 3.960 0.005 0.000 0.220 102 G HA3 0.301 4.264 3.960 0.005 0.000 0.220 102 G C 0.222 175.075 174.900 -0.078 0.000 1.357 102 G CA 0.343 45.359 45.100 -0.140 0.000 0.866 102 G HN 1.419 nan 8.290 nan 0.000 0.548 110 E N 1.542 121.670 120.200 -0.119 0.000 2.347 110 E HA 0.017 4.370 4.350 0.005 0.000 0.196 110 E C 0.724 177.249 176.600 -0.126 0.000 1.008 110 E CA 0.891 57.201 56.400 -0.149 0.000 0.852 110 E CB -0.441 29.252 29.700 -0.011 0.000 0.783 110 E HN 0.697 nan 8.360 nan 0.000 0.505 111 Q N 1.834 121.575 119.800 -0.098 0.000 2.244 111 Q HA 0.276 4.619 4.340 0.005 0.000 0.278 111 Q C -0.074 175.864 176.000 -0.104 0.000 1.093 111 Q CA -0.055 55.695 55.803 -0.089 0.000 0.916 111 Q CB -0.363 28.324 28.738 -0.084 0.000 1.159 111 Q HN 0.355 nan 8.270 nan 0.000 0.384 112 L N 3.452 124.620 121.223 -0.091 0.000 2.418 112 L HA 0.544 4.887 4.340 0.005 0.000 0.274 112 L C 0.924 177.744 176.870 -0.083 0.000 1.135 112 L CA 1.853 56.642 54.840 -0.084 0.000 0.870 112 L CB 0.089 42.106 42.059 -0.070 0.000 1.154 112 L HN 1.375 nan 8.230 nan 0.000 0.462 113 G N 2.542 111.294 108.800 -0.081 0.000 2.716 113 G HA2 0.102 4.065 3.960 0.005 0.000 0.686 113 G HA3 0.102 4.065 3.960 0.005 0.000 0.686 113 G C -0.111 174.730 174.900 -0.099 0.000 1.337 113 G CA 0.130 45.182 45.100 -0.080 0.000 0.829 113 G HN 1.069 nan 8.290 nan 0.000 0.599 114 E N -0.716 119.425 120.200 -0.097 0.000 2.421 114 E HA 0.239 4.592 4.350 0.005 0.000 0.209 114 E C 1.079 177.565 176.600 -0.191 0.000 0.871 114 E CA 1.157 57.487 56.400 -0.116 0.000 1.064 114 E CB 0.288 29.951 29.700 -0.061 0.000 1.075 114 E HN 0.638 nan 8.360 nan 0.000 0.513 115 D N 0.718 121.026 120.400 -0.154 0.000 3.058 115 D HA 0.321 4.964 4.640 0.005 0.000 0.272 115 D C -0.798 175.373 176.300 -0.216 0.000 1.350 115 D CA 0.069 53.980 54.000 -0.149 0.000 0.863 115 D CB 1.080 41.920 40.800 0.065 0.000 1.064 115 D HN 0.168 nan 8.370 nan 0.000 0.488 116 V N 1.312 120.930 119.914 -0.494 0.000 2.577 116 V HA 0.334 4.457 4.120 0.005 0.000 0.303 116 V C -1.118 174.722 176.094 -0.423 0.000 1.042 116 V CA -0.772 61.362 62.300 -0.275 0.000 0.872 116 V CB 1.621 33.364 31.823 -0.133 0.000 0.998 116 V HN 0.084 nan 8.190 nan 0.000 0.423 117 Y N 1.617 121.966 120.300 0.081 0.000 2.391 117 Y HA 0.729 5.281 4.550 0.003 0.000 0.341 117 Y C 0.401 176.427 175.900 0.211 0.000 0.965 117 Y CA -0.525 57.652 58.100 0.129 0.000 1.067 117 Y CB 2.076 40.652 38.460 0.193 0.000 1.199 117 Y HN 0.701 nan 8.280 nan 0.000 0.450 118 E N 2.829 123.177 120.200 0.247 0.000 2.234 118 E HA 0.834 5.187 4.350 0.005 0.000 0.266 118 E C -1.478 175.131 176.600 0.016 0.000 0.877 118 E CA -1.161 55.348 56.400 0.181 0.000 0.758 118 E CB 2.614 32.356 29.700 0.070 0.000 1.170 118 E HN 0.706 nan 8.360 nan 0.000 0.415 119 R N 0.744 121.255 120.500 0.018 0.000 2.594 119 R HA 0.529 4.872 4.340 0.005 0.000 0.265 119 R C -1.191 175.098 176.300 -0.018 0.000 1.070 119 R CA -0.427 55.554 56.100 -0.198 0.000 0.909 119 R CB 2.226 32.064 30.300 -0.771 0.000 1.243 119 R HN 0.548 nan 8.270 nan 0.000 0.455 120 T N 4.687 119.215 114.554 -0.043 0.000 2.733 120 T HA 0.418 4.771 4.350 0.005 0.000 0.294 120 T C -0.387 174.313 174.700 0.001 0.000 0.956 120 T CA -0.315 61.788 62.100 0.005 0.000 0.987 120 T CB 0.331 69.194 68.868 -0.008 0.000 0.920 120 T HN 0.252 nan 8.240 nan 0.000 0.470 121 L N 3.024 124.280 121.223 0.054 0.000 2.325 121 L HA 0.475 4.818 4.340 0.005 0.000 0.278 121 L C 0.534 177.434 176.870 0.051 0.000 1.023 121 L CA -0.834 54.040 54.840 0.056 0.000 0.811 121 L CB 1.737 43.869 42.059 0.123 0.000 1.249 121 L HN 0.491 nan 8.230 nan 0.000 0.431 122 T N 2.689 117.264 114.554 0.034 0.000 2.733 122 T HA 0.502 4.855 4.350 0.005 0.000 0.294 122 T C -0.289 174.435 174.700 0.039 0.000 0.956 122 T CA -0.295 61.824 62.100 0.031 0.000 0.987 122 T CB 0.889 69.766 68.868 0.016 0.000 0.920 122 T HN 0.212 nan 8.240 nan 0.000 0.470 123 V N 3.364 123.305 119.914 0.044 0.000 2.686 123 V HA 0.320 4.444 4.120 0.005 0.000 0.306 123 V C -0.234 175.881 176.094 0.035 0.000 1.065 123 V CA -1.176 61.151 62.300 0.044 0.000 0.894 123 V CB 1.924 33.781 31.823 0.057 0.000 1.004 123 V HN 0.900 nan 8.190 nan 0.000 0.424 124 D N 3.548 123.964 120.400 0.028 0.000 2.692 124 D HA -0.212 4.431 4.640 0.005 0.000 0.233 124 D C 1.330 177.643 176.300 0.021 0.000 1.172 124 D CA 1.634 55.647 54.000 0.022 0.000 0.636 124 D CB -0.922 39.891 40.800 0.023 0.000 1.028 124 D HN 1.582 nan 8.370 nan 0.000 0.419 125 G N 0.161 108.973 108.800 0.020 0.000 2.155 125 G HA2 -0.348 3.615 3.960 0.005 0.000 0.257 125 G HA3 -0.348 3.615 3.960 0.005 0.000 0.257 125 G C 0.071 174.982 174.900 0.018 0.000 0.983 125 G CA 0.776 45.886 45.100 0.016 0.000 0.676 125 G HN 0.676 nan 8.290 nan 0.000 0.528 126 E N 0.260 120.475 120.200 0.024 0.000 2.272 126 E HA 0.473 4.826 4.350 0.005 0.000 0.269 126 E C -1.393 175.226 176.600 0.032 0.000 0.877 126 E CA -0.926 55.490 56.400 0.027 0.000 0.755 126 E CB 1.202 30.922 29.700 0.033 0.000 1.192 126 E HN 0.041 nan 8.360 nan 0.000 0.422 127 D N 1.972 122.387 120.400 0.025 0.000 2.255 127 D HA 0.418 5.061 4.640 0.005 0.000 0.249 127 D C -0.978 175.343 176.300 0.034 0.000 1.078 127 D CA 0.260 54.276 54.000 0.026 0.000 0.896 127 D CB 1.848 42.654 40.800 0.011 0.000 1.194 127 D HN 0.249 nan 8.370 nan 0.000 0.429 128 T N 0.849 115.434 114.554 0.050 0.000 3.041 128 T HA 0.346 4.700 4.350 0.005 0.000 0.321 128 T C -0.675 174.069 174.700 0.073 0.000 1.184 128 T CA -0.663 61.472 62.100 0.059 0.000 1.050 128 T CB 1.502 70.452 68.868 0.137 0.000 1.159 128 T HN 0.113 nan 8.240 nan 0.000 0.469 129 T N 3.891 118.463 114.554 0.029 0.000 2.799 129 T HA 0.626 4.979 4.350 0.005 0.000 0.286 129 T C -0.190 174.579 174.700 0.115 0.000 0.973 129 T CA -0.568 61.569 62.100 0.062 0.000 1.035 129 T CB 0.337 69.210 68.868 0.010 0.000 0.932 129 T HN 0.304 nan 8.240 nan 0.000 0.469 130 L N 2.896 124.251 121.223 0.220 0.000 2.329 130 L HA 0.629 4.972 4.340 0.005 0.000 0.279 130 L C -0.521 176.477 176.870 0.213 0.000 1.014 130 L CA -1.231 53.730 54.840 0.203 0.000 0.814 130 L CB 1.868 44.013 42.059 0.143 0.000 1.257 130 L HN 0.328 nan 8.230 nan 0.000 0.424 131 V N 3.905 123.887 119.914 0.113 0.000 2.328 131 V HA 0.282 4.406 4.120 0.005 0.000 0.278 131 V C 0.036 176.157 176.094 0.044 0.000 1.021 131 V CA -0.580 61.785 62.300 0.107 0.000 0.838 131 V CB 1.775 33.634 31.823 0.059 0.000 0.999 131 V HN 0.412 nan 8.190 nan 0.000 0.447 132 V N 6.390 126.340 119.914 0.059 0.000 2.383 132 V HA 0.354 4.477 4.120 0.005 0.000 0.275 132 V C 0.084 176.264 176.094 0.144 0.000 1.036 132 V CA -0.414 61.881 62.300 -0.008 0.000 0.889 132 V CB 1.761 33.434 31.823 -0.250 0.000 0.985 132 V HN 0.611 nan 8.190 nan 0.000 0.459 133 V N 4.170 124.140 119.914 0.093 0.000 2.439 133 V HA 0.380 4.504 4.120 0.005 0.000 0.282 133 V C 0.034 176.227 176.094 0.165 0.000 1.039 133 V CA -0.260 62.110 62.300 0.117 0.000 0.913 133 V CB 1.722 33.583 31.823 0.064 0.000 0.983 133 V HN 0.967 nan 8.190 nan 0.000 0.460 134 D N 2.666 123.193 120.400 0.212 0.000 2.861 134 D HA 0.177 4.821 4.640 0.005 0.000 0.357 134 D C 0.891 177.313 176.300 0.204 0.000 1.250 134 D CA 0.174 54.314 54.000 0.234 0.000 0.802 134 D CB 0.582 41.574 40.800 0.321 0.000 1.141 134 D HN 0.628 nan 8.370 nan 0.000 0.489 135 T N -2.657 112.015 114.554 0.197 0.000 3.084 135 T HA 0.100 4.453 4.350 0.005 0.000 0.270 135 T C 0.793 175.604 174.700 0.186 0.000 1.008 135 T CA -0.722 61.470 62.100 0.153 0.000 0.900 135 T CB -0.266 68.662 68.868 0.099 0.000 1.084 135 T HN 0.289 nan 8.240 nan 0.000 0.538 145 W N 5.011 126.320 121.300 0.014 0.000 2.381 145 W HA -0.035 4.628 4.660 0.006 0.000 0.301 145 W C 2.148 178.687 176.519 0.034 0.000 1.205 145 W CA 2.343 59.701 57.345 0.022 0.000 1.285 145 W CB -1.056 28.414 29.460 0.018 0.000 1.133 145 W HN 0.903 nan 8.180 nan 0.000 0.521 146 S N -0.028 115.689 115.700 0.028 0.000 2.387 146 S HA -0.224 4.249 4.470 0.005 0.000 0.226 146 S C 1.719 176.348 174.600 0.049 0.000 1.026 146 S CA 1.364 59.514 58.200 -0.083 0.000 0.972 146 S CB -0.785 62.346 63.200 -0.114 0.000 0.814 146 S HN 0.493 nan 8.310 nan 0.000 0.477 147 Q N 1.053 120.901 119.800 0.081 0.000 2.079 147 Q HA -0.077 4.266 4.340 0.005 0.000 0.200 147 Q C 2.498 178.582 176.000 0.140 0.000 0.974 147 Q CA 1.661 57.520 55.803 0.094 0.000 0.840 147 Q CB -0.262 28.495 28.738 0.033 0.000 0.898 147 Q HN 0.654 nan 8.270 nan 0.000 0.430 148 E N 0.146 120.440 120.200 0.156 0.000 2.051 148 E HA -0.170 4.183 4.350 0.005 0.000 0.192 148 E C 2.350 179.061 176.600 0.184 0.000 0.991 148 E CA 1.130 57.631 56.400 0.168 0.000 0.799 148 E CB -0.714 29.094 29.700 0.181 0.000 0.748 148 E HN 0.658 nan 8.360 nan 0.000 0.449 149 S N -0.012 115.814 115.700 0.211 0.000 2.453 149 S HA -0.142 4.332 4.470 0.005 0.000 0.231 149 S C 2.089 176.781 174.600 0.154 0.000 1.005 149 S CA 1.240 59.550 58.200 0.184 0.000 0.949 149 S CB -1.126 62.168 63.200 0.158 0.000 0.774 149 S HN 0.525 nan 8.310 nan 0.000 0.510 150 C N 0.710 120.109 119.300 0.165 0.000 2.391 150 C HA -0.044 4.419 4.460 0.005 0.000 0.276 150 C C 2.125 177.276 174.990 0.270 0.000 1.217 150 C CA 1.111 60.255 59.018 0.209 0.000 1.766 150 C CB -1.281 26.625 27.740 0.276 0.000 2.046 150 C HN 0.657 nan 8.230 nan 0.000 0.475 151 L N 0.239 121.585 121.223 0.204 0.000 2.591 151 L HA 0.164 4.507 4.340 0.005 0.000 0.228 151 L C 2.808 179.755 176.870 0.128 0.000 1.133 151 L CA 1.008 55.899 54.840 0.087 0.000 0.880 151 L CB -0.703 41.330 42.059 -0.044 0.000 1.033 151 L HN 0.652 nan 8.230 nan 0.000 0.450 152 Q N -0.301 119.610 119.800 0.185 0.000 2.353 152 Q HA 0.201 4.544 4.340 0.005 0.000 0.240 152 Q C 1.904 178.007 176.000 0.170 0.000 0.868 152 Q CA 0.641 56.539 55.803 0.158 0.000 0.944 152 Q CB -0.003 28.807 28.738 0.119 0.000 1.104 152 Q HN 0.424 nan 8.270 nan 0.000 0.531 153 G N 0.360 109.262 108.800 0.170 0.000 2.777 153 G HA2 0.378 4.341 3.960 0.005 0.000 0.211 153 G HA3 0.378 4.341 3.960 0.005 0.000 0.211 153 G C 0.950 175.875 174.900 0.043 0.000 1.149 153 G CA 0.625 45.783 45.100 0.098 0.000 0.785 153 G HN 0.743 nan 8.290 nan 0.000 0.536 154 G N 0.221 109.033 108.800 0.020 0.000 2.432 154 G HA2 0.375 4.338 3.960 0.005 0.000 0.257 154 G HA3 0.375 4.338 3.960 0.005 0.000 0.257 154 G C 0.834 175.604 174.900 -0.217 0.000 1.238 154 G CA 0.112 45.012 45.100 -0.334 0.000 0.838 154 G HN 0.104 nan 8.290 nan 0.000 0.547 155 S N 0.568 116.157 115.700 -0.185 0.000 2.414 155 S HA 0.332 4.805 4.470 0.005 0.000 0.227 155 S C 1.046 175.531 174.600 -0.191 0.000 1.022 155 S CA 0.955 59.090 58.200 -0.109 0.000 0.958 155 S CB 0.091 63.292 63.200 0.001 0.000 0.797 155 S HN 1.137 nan 8.310 nan 0.000 0.493 156 A N 0.161 122.791 122.820 -0.317 0.000 2.594 156 A HA 0.746 5.069 4.320 0.005 0.000 0.295 156 A C -2.031 175.267 177.584 -0.477 0.000 1.071 156 A CA -0.666 51.209 52.037 -0.271 0.000 0.685 156 A CB 0.890 19.772 19.000 -0.197 0.000 1.285 156 A HN 0.220 nan 8.150 nan 0.000 0.405 157 Y N 0.136 120.387 120.300 -0.082 0.000 2.376 157 Y HA 0.528 5.081 4.550 0.005 0.000 0.340 157 Y C -0.162 175.672 175.900 -0.110 0.000 0.965 157 Y CA -0.702 57.341 58.100 -0.095 0.000 1.078 157 Y CB 2.501 40.898 38.460 -0.105 0.000 1.193 157 Y HN 0.399 nan 8.280 nan 0.000 0.452 158 V N 5.797 125.715 119.914 0.007 0.000 2.313 158 V HA 0.326 4.449 4.120 0.005 0.000 0.278 158 V C -0.136 175.934 176.094 -0.040 0.000 1.017 158 V CA -0.663 61.602 62.300 -0.059 0.000 0.823 158 V CB 0.615 32.349 31.823 -0.148 0.000 1.010 158 V HN 0.611 nan 8.190 nan 0.000 0.443 159 I N 5.681 126.237 120.570 -0.024 0.000 2.301 159 I HA 0.294 4.467 4.170 0.005 0.000 0.292 159 I C -0.179 175.961 176.117 0.039 0.000 1.046 159 I CA -0.212 61.076 61.300 -0.020 0.000 1.282 159 I CB 1.290 39.282 38.000 -0.012 0.000 1.409 159 I HN 0.282 nan 8.210 nan 0.000 0.484 160 V N 7.719 127.649 119.914 0.027 0.000 2.472 160 V HA 0.400 4.523 4.120 0.005 0.000 0.290 160 V C -0.452 175.720 176.094 0.130 0.000 1.037 160 V CA -0.560 61.750 62.300 0.017 0.000 0.908 160 V CB 1.178 32.988 31.823 -0.021 0.000 0.985 160 V HN 0.599 nan 8.190 nan 0.000 0.454 161 Y N 1.674 122.024 120.300 0.083 0.000 2.633 161 Y HA 0.803 5.356 4.550 0.005 0.000 0.339 161 Y C -0.088 175.869 175.900 0.096 0.000 1.045 161 Y CA -1.404 56.768 58.100 0.119 0.000 1.098 161 Y CB 1.720 40.309 38.460 0.214 0.000 1.296 161 Y HN 0.437 nan 8.280 nan 0.000 0.494 162 S N 1.377 117.179 115.700 0.171 0.000 2.442 162 S HA 0.312 4.785 4.470 0.005 0.000 0.297 162 S C 0.894 175.606 174.600 0.186 0.000 1.131 162 S CA -0.642 57.600 58.200 0.069 0.000 1.092 162 S CB -0.079 63.174 63.200 0.088 0.000 0.998 162 S HN 0.826 nan 8.310 nan 0.000 0.478 163 I N 3.294 123.898 120.570 0.058 0.000 2.700 163 I HA 0.100 4.274 4.170 0.005 0.000 0.261 163 I C 1.619 177.789 176.117 0.088 0.000 1.219 163 I CA 1.438 62.809 61.300 0.120 0.000 1.463 163 I CB -0.281 37.745 38.000 0.043 0.000 1.092 163 I HN 0.565 nan 8.210 nan 0.000 0.452 164 A N -0.004 122.861 122.820 0.075 0.000 2.275 164 A HA 0.109 4.432 4.320 0.005 0.000 0.212 164 A C 0.441 178.070 177.584 0.075 0.000 1.201 164 A CA 0.300 52.372 52.037 0.059 0.000 0.843 164 A CB -0.251 18.774 19.000 0.042 0.000 0.873 164 A HN 0.503 nan 8.150 nan 0.000 0.492 165 D N -0.933 119.536 120.400 0.115 0.000 2.330 165 D HA 0.288 4.931 4.640 0.005 0.000 0.249 165 D C 0.841 177.234 176.300 0.156 0.000 1.306 165 D CA -0.520 53.551 54.000 0.119 0.000 0.956 165 D CB 0.819 41.690 40.800 0.119 0.000 1.261 165 D HN 0.027 nan 8.370 nan 0.000 0.544 166 R N 2.400 122.972 120.500 0.121 0.000 2.113 166 R HA -0.136 4.207 4.340 0.005 0.000 0.244 166 R C 2.037 178.431 176.300 0.156 0.000 1.142 166 R CA 2.440 58.624 56.100 0.140 0.000 0.953 166 R CB -0.674 29.682 30.300 0.094 0.000 0.860 166 R HN 0.495 nan 8.270 nan 0.000 0.438 167 G N -0.904 107.963 108.800 0.112 0.000 2.469 167 G HA2 -0.355 3.608 3.960 0.005 0.000 0.219 167 G HA3 -0.355 3.608 3.960 0.005 0.000 0.219 167 G C 1.478 176.439 174.900 0.102 0.000 1.150 167 G CA 1.330 46.483 45.100 0.089 0.000 0.763 167 G HN 0.565 nan 8.290 nan 0.000 0.561 168 S N -0.052 115.739 115.700 0.153 0.000 2.402 168 S HA -0.044 4.429 4.470 0.005 0.000 0.229 168 S C 2.127 176.846 174.600 0.200 0.000 1.021 168 S CA 1.259 59.572 58.200 0.189 0.000 0.974 168 S CB -0.437 62.907 63.200 0.241 0.000 0.800 168 S HN 0.315 nan 8.310 nan 0.000 0.484 169 F N 2.683 122.625 119.950 -0.014 0.000 2.146 169 F HA 0.113 4.643 4.527 0.005 0.000 0.298 169 F C 2.206 177.878 175.800 -0.212 0.000 1.096 169 F CA 1.450 59.254 58.000 -0.326 0.000 1.275 169 F CB -0.541 38.187 39.000 -0.453 0.000 1.008 169 F HN 0.212 nan 8.300 nan 0.000 0.480 170 E N -0.162 119.917 120.200 -0.201 0.000 2.077 170 E HA -0.214 4.139 4.350 0.005 0.000 0.193 170 E C 2.293 178.773 176.600 -0.201 0.000 0.989 170 E CA 1.764 58.017 56.400 -0.244 0.000 0.800 170 E CB -0.348 29.307 29.700 -0.075 0.000 0.746 170 E HN 0.494 nan 8.360 nan 0.000 0.452 171 S N 0.478 116.124 115.700 -0.090 0.000 2.489 171 S HA 0.079 4.552 4.470 0.005 0.000 0.228 171 S C 2.084 176.644 174.600 -0.065 0.000 0.995 171 S CA 0.512 58.688 58.200 -0.040 0.000 0.934 171 S CB 0.134 63.358 63.200 0.040 0.000 0.771 171 S HN 0.272 nan 8.310 nan 0.000 0.522 172 A N 2.499 125.250 122.820 -0.115 0.000 1.865 172 A HA -0.067 4.256 4.320 0.005 0.000 0.217 172 A C 2.474 179.943 177.584 -0.192 0.000 1.191 172 A CA 2.092 54.053 52.037 -0.126 0.000 0.623 172 A CB -1.486 17.433 19.000 -0.135 0.000 0.826 172 A HN 0.588 nan 8.150 nan 0.000 0.444 173 S N -0.562 114.953 115.700 -0.308 0.000 2.374 173 S HA -0.203 4.270 4.470 0.005 0.000 0.227 173 S C 1.973 176.478 174.600 -0.159 0.000 1.037 173 S CA 1.630 59.677 58.200 -0.256 0.000 1.024 173 S CB -0.520 62.491 63.200 -0.314 0.000 0.861 173 S HN 0.780 nan 8.310 nan 0.000 0.456 174 E N 1.246 121.370 120.200 -0.127 0.000 2.153 174 E HA -0.055 4.298 4.350 0.005 0.000 0.194 174 E C 1.919 178.476 176.600 -0.072 0.000 0.988 174 E CA 0.873 57.228 56.400 -0.075 0.000 0.811 174 E CB -0.666 29.012 29.700 -0.035 0.000 0.746 174 E HN 0.700 nan 8.360 nan 0.000 0.466 175 L N -0.357 120.808 121.223 -0.096 0.000 2.141 175 L HA 0.043 4.386 4.340 0.005 0.000 0.209 175 L C 2.978 179.744 176.870 -0.174 0.000 1.094 175 L CA 1.599 56.350 54.840 -0.148 0.000 0.763 175 L CB -0.424 41.507 42.059 -0.214 0.000 0.908 175 L HN 0.181 nan 8.230 nan 0.000 0.437 176 R N 0.920 121.332 120.500 -0.147 0.000 2.081 176 R HA -0.114 4.229 4.340 0.005 0.000 0.235 176 R C 2.081 178.310 176.300 -0.120 0.000 1.131 176 R CA 1.566 57.584 56.100 -0.137 0.000 0.960 176 R CB -0.426 29.808 30.300 -0.110 0.000 0.856 176 R HN 0.259 nan 8.270 nan 0.000 0.436 177 I N 0.225 120.736 120.570 -0.099 0.000 2.315 177 I HA -0.279 3.894 4.170 0.005 0.000 0.248 177 I C 2.309 178.383 176.117 -0.072 0.000 1.117 177 I CA 1.365 62.620 61.300 -0.075 0.000 1.404 177 I CB -0.380 37.584 38.000 -0.061 0.000 1.071 177 I HN 0.371 nan 8.210 nan 0.000 0.419 178 Q N 0.673 120.427 119.800 -0.077 0.000 2.061 178 Q HA -0.203 4.141 4.340 0.005 0.000 0.204 178 Q C 2.431 178.369 176.000 -0.102 0.000 0.984 178 Q CA 1.505 57.271 55.803 -0.062 0.000 0.846 178 Q CB -0.122 28.595 28.738 -0.036 0.000 0.902 178 Q HN 0.495 nan 8.270 nan 0.000 0.421 179 L N 0.148 121.265 121.223 -0.176 0.000 2.079 179 L HA -0.254 4.090 4.340 0.005 0.000 0.210 179 L C 2.676 179.462 176.870 -0.141 0.000 1.081 179 L CA 1.290 55.990 54.840 -0.234 0.000 0.752 179 L CB -0.420 41.438 42.059 -0.335 0.000 0.896 179 L HN 0.222 nan 8.230 nan 0.000 0.433 180 R N 0.316 120.754 120.500 -0.103 0.000 2.070 180 R HA -0.221 4.122 4.340 0.005 0.000 0.233 180 R C 2.702 178.974 176.300 -0.046 0.000 1.137 180 R CA 2.014 58.075 56.100 -0.066 0.000 0.945 180 R CB -0.265 30.001 30.300 -0.056 0.000 0.845 180 R HN 0.257 nan 8.270 nan 0.000 0.430 181 R N 0.706 121.181 120.500 -0.042 0.000 2.170 181 R HA -0.113 4.230 4.340 0.005 0.000 0.242 181 R C 1.519 177.809 176.300 -0.016 0.000 1.145 181 R CA 1.942 58.028 56.100 -0.024 0.000 0.984 181 R CB -1.917 28.372 30.300 -0.018 0.000 0.869 181 R HN 0.720 nan 8.270 nan 0.000 0.455 188 V N 1.296 121.222 119.914 0.021 0.000 2.733 188 V HA 0.712 4.836 4.120 0.005 0.000 0.306 188 V C -2.941 173.166 176.094 0.021 0.000 1.084 188 V CA -2.188 60.129 62.300 0.029 0.000 0.905 188 V CB 2.264 34.147 31.823 0.101 0.000 1.010 188 V HN 0.381 nan 8.190 nan 0.000 0.424 189 P HA 0.382 nan 4.420 nan 0.000 0.264 189 P C -0.901 176.405 177.300 0.010 0.000 1.193 189 P CA 0.345 63.428 63.100 -0.027 0.000 0.763 189 P CB 0.208 31.860 31.700 -0.079 0.000 0.810 190 I N 4.056 124.634 120.570 0.014 0.000 2.466 190 I HA 0.367 4.540 4.170 0.005 0.000 0.289 190 I C -0.258 175.863 176.117 0.007 0.000 1.026 190 I CA -0.870 60.449 61.300 0.031 0.000 1.078 190 I CB 1.756 39.772 38.000 0.027 0.000 1.249 190 I HN 0.070 nan 8.210 nan 0.000 0.429 191 I N 6.537 127.100 120.570 -0.012 0.000 2.339 191 I HA 0.307 4.480 4.170 0.005 0.000 0.290 191 I C -0.348 175.774 176.117 0.009 0.000 0.994 191 I CA -0.783 60.501 61.300 -0.027 0.000 1.191 191 I CB 1.652 39.584 38.000 -0.113 0.000 1.343 191 I HN 0.371 nan 8.210 nan 0.000 0.458 192 L N 8.179 129.457 121.223 0.092 0.000 2.265 192 L HA 0.424 4.768 4.340 0.005 0.000 0.288 192 L C -0.433 176.512 176.870 0.126 0.000 1.058 192 L CA -0.024 54.937 54.840 0.201 0.000 0.809 192 L CB 1.185 43.460 42.059 0.359 0.000 1.179 192 L HN 0.327 nan 8.230 nan 0.000 0.429 193 V N 4.723 124.648 119.914 0.018 0.000 2.409 193 V HA 0.565 4.688 4.120 0.005 0.000 0.291 193 V C 0.608 176.449 176.094 -0.421 0.000 1.020 193 V CA -0.525 61.644 62.300 -0.218 0.000 0.848 193 V CB 1.454 33.136 31.823 -0.236 0.000 0.990 193 V HN 0.877 nan 8.190 nan 0.000 0.430 194 G N 3.198 111.666 108.800 -0.553 0.000 2.571 194 G HA2 0.330 4.293 3.960 0.005 0.000 0.327 194 G HA3 0.330 4.293 3.960 0.005 0.000 0.327 194 G C -0.246 174.383 174.900 -0.452 0.000 1.008 194 G CA -0.266 44.352 45.100 -0.803 0.000 1.136 194 G HN 0.611 nan 8.290 nan 0.000 0.444 195 N N 1.252 119.717 118.700 -0.392 0.000 2.458 195 N HA 0.278 5.022 4.740 0.005 0.000 0.271 195 N C 0.734 176.171 175.510 -0.121 0.000 1.210 195 N CA -0.504 52.427 53.050 -0.198 0.000 0.978 195 N CB 0.501 38.904 38.487 -0.140 0.000 1.206 195 N HN 0.479 nan 8.380 nan 0.000 0.536 196 K N -0.775 119.590 120.400 -0.060 0.000 3.192 196 K HA -0.197 4.127 4.320 0.005 0.000 0.278 196 K C 0.470 177.059 176.600 -0.017 0.000 1.164 196 K CA 0.594 56.866 56.287 -0.024 0.000 0.816 196 K CB -2.100 30.393 32.500 -0.011 0.000 1.256 196 K HN 0.538 nan 8.250 nan 0.000 0.497 197 A N 1.754 124.565 122.820 -0.015 0.000 2.024 197 A HA -0.231 4.092 4.320 0.005 0.000 0.220 197 A C 1.938 179.521 177.584 -0.002 0.000 1.164 197 A CA 1.961 54.000 52.037 0.003 0.000 0.643 197 A CB -0.305 18.722 19.000 0.045 0.000 0.806 197 A HN 0.641 nan 8.150 nan 0.000 0.451 198 D N 0.158 120.556 120.400 -0.004 0.000 2.310 198 D HA -0.101 4.542 4.640 0.005 0.000 0.212 198 D C 0.958 177.251 176.300 -0.011 0.000 0.965 198 D CA 0.529 54.519 54.000 -0.017 0.000 0.879 198 D CB -0.433 40.360 40.800 -0.012 0.000 0.921 198 D HN 0.488 nan 8.370 nan 0.000 0.510 199 L N 1.124 122.345 121.223 -0.004 0.000 2.919 199 L HA 0.269 4.612 4.340 0.005 0.000 0.242 199 L C 1.878 178.748 176.870 0.001 0.000 1.366 199 L CA -0.421 54.419 54.840 0.001 0.000 1.212 199 L CB -0.072 41.991 42.059 0.007 0.000 1.604 199 L HN -0.019 nan 8.230 nan 0.000 0.433 200 A N 0.334 123.151 122.820 -0.005 0.000 2.121 200 A HA -0.165 4.158 4.320 0.005 0.000 0.218 200 A C 2.635 180.218 177.584 -0.002 0.000 1.154 200 A CA 1.698 53.732 52.037 -0.005 0.000 0.679 200 A CB -0.399 18.593 19.000 -0.013 0.000 0.795 200 A HN 0.574 nan 8.150 nan 0.000 0.458 201 R N -1.484 119.016 120.500 -0.002 0.000 2.246 201 R HA 0.088 4.431 4.340 0.005 0.000 0.199 201 R C 1.709 178.012 176.300 0.004 0.000 0.984 201 R CA 1.302 57.402 56.100 0.000 0.000 1.015 201 R CB -1.770 28.530 30.300 -0.001 0.000 0.930 201 R HN 0.638 nan 8.270 nan 0.000 0.475 202 C N -0.172 119.132 119.300 0.007 0.000 2.799 202 C HA 0.332 4.795 4.460 0.005 0.000 0.267 202 C C 1.219 176.217 174.990 0.014 0.000 1.257 202 C CA -0.962 58.063 59.018 0.012 0.000 1.702 202 C CB -1.224 26.525 27.740 0.015 0.000 1.934 202 C HN 0.696 nan 8.230 nan 0.000 0.594 203 R N 2.338 122.844 120.500 0.011 0.000 2.870 203 R HA -0.148 4.195 4.340 0.005 0.000 0.283 203 R C 0.786 177.090 176.300 0.006 0.000 0.805 203 R CA 1.079 57.185 56.100 0.010 0.000 1.110 203 R CB -0.008 30.294 30.300 0.004 0.000 0.900 203 R HN 0.582 nan 8.270 nan 0.000 0.406 204 E N 2.378 122.583 120.200 0.009 0.000 2.413 204 E HA 0.058 4.411 4.350 0.005 0.000 0.203 204 E C -0.417 176.161 176.600 -0.037 0.000 0.957 204 E CA 0.115 56.516 56.400 0.001 0.000 0.950 204 E CB 0.860 30.575 29.700 0.024 0.000 0.957 204 E HN 0.268 nan 8.360 nan 0.000 0.497 205 V N 2.653 122.528 119.914 -0.064 0.000 2.409 205 V HA 0.146 4.269 4.120 0.005 0.000 0.291 205 V C 0.241 176.252 176.094 -0.139 0.000 1.020 205 V CA -0.835 61.345 62.300 -0.199 0.000 0.848 205 V CB 1.452 33.057 31.823 -0.362 0.000 0.990 205 V HN 0.164 nan 8.190 nan 0.000 0.430 206 S N 4.118 119.729 115.700 -0.148 0.000 2.600 206 S HA 0.252 4.725 4.470 0.005 0.000 0.265 206 S C 1.293 175.853 174.600 -0.066 0.000 1.325 206 S CA -0.224 57.928 58.200 -0.080 0.000 1.002 206 S CB 1.476 64.633 63.200 -0.071 0.000 0.921 206 S HN 0.500 nan 8.310 nan 0.000 0.554 207 V N 1.163 121.076 119.914 -0.002 0.000 2.332 207 V HA -0.151 3.972 4.120 0.005 0.000 0.248 207 V C 2.507 178.564 176.094 -0.062 0.000 1.055 207 V CA 2.184 64.513 62.300 0.049 0.000 1.038 207 V CB -1.610 30.262 31.823 0.081 0.000 0.651 207 V HN 0.860 nan 8.190 nan 0.000 0.450 208 E N 0.442 120.600 120.200 -0.070 0.000 2.153 208 E HA -0.180 4.174 4.350 0.005 0.000 0.194 208 E C 2.219 178.737 176.600 -0.136 0.000 0.988 208 E CA 1.362 57.706 56.400 -0.093 0.000 0.811 208 E CB -0.289 29.377 29.700 -0.057 0.000 0.746 208 E HN 0.719 nan 8.360 nan 0.000 0.466 209 E N -0.284 119.825 120.200 -0.152 0.000 2.072 209 E HA -0.083 4.270 4.350 0.005 0.000 0.190 209 E C 2.209 178.699 176.600 -0.183 0.000 0.982 209 E CA 0.879 57.184 56.400 -0.158 0.000 0.803 209 E CB -0.235 29.314 29.700 -0.252 0.000 0.755 209 E HN 0.364 nan 8.360 nan 0.000 0.453 210 G N 1.310 109.919 108.800 -0.317 0.000 2.418 210 G HA2 -0.277 3.686 3.960 0.005 0.000 0.217 210 G HA3 -0.277 3.686 3.960 0.005 0.000 0.217 210 G C 1.556 175.909 174.900 -0.913 0.000 1.158 210 G CA 0.503 45.352 45.100 -0.420 0.000 0.771 210 G HN 0.081 nan 8.290 nan 0.000 0.545 211 R N 0.436 120.418 120.500 -0.864 0.000 2.073 211 R HA 0.024 4.367 4.340 0.005 0.000 0.234 211 R C 3.075 179.202 176.300 -0.288 0.000 1.134 211 R CA 1.131 56.856 56.100 -0.624 0.000 0.952 211 R CB -0.469 29.634 30.300 -0.328 0.000 0.850 211 R HN 0.338 nan 8.270 nan 0.000 0.433 212 A N 0.621 123.331 122.820 -0.183 0.000 1.917 212 A HA -0.257 4.066 4.320 0.005 0.000 0.219 212 A C 2.408 179.952 177.584 -0.067 0.000 1.182 212 A CA 1.740 53.723 52.037 -0.090 0.000 0.633 212 A CB -1.081 17.889 19.000 -0.052 0.000 0.819 212 A HN 0.566 nan 8.150 nan 0.000 0.448 213 C N -0.997 118.273 119.300 -0.051 0.000 2.440 213 C HA 0.157 4.621 4.460 0.005 0.000 0.278 213 C C 3.179 178.148 174.990 -0.034 0.000 1.295 213 C CA 1.022 60.027 59.018 -0.023 0.000 1.738 213 C CB -1.327 26.459 27.740 0.076 0.000 1.987 213 C HN 0.676 nan 8.230 nan 0.000 0.492 214 A N -0.161 122.628 122.820 -0.051 0.000 1.898 214 A HA -0.046 4.278 4.320 0.005 0.000 0.216 214 A C 2.310 179.884 177.584 -0.015 0.000 1.181 214 A CA 2.078 54.115 52.037 0.001 0.000 0.620 214 A CB -0.823 18.200 19.000 0.038 0.000 0.819 214 A HN 0.426 nan 8.150 nan 0.000 0.442 215 V N -0.314 119.576 119.914 -0.039 0.000 2.332 215 V HA -0.240 3.884 4.120 0.005 0.000 0.248 215 V C 2.546 178.623 176.094 -0.029 0.000 1.055 215 V CA 2.113 64.395 62.300 -0.030 0.000 1.038 215 V CB -0.677 31.123 31.823 -0.038 0.000 0.651 215 V HN 0.380 nan 8.190 nan 0.000 0.450 216 V N -1.126 118.766 119.914 -0.036 0.000 2.548 216 V HA -0.127 3.996 4.120 0.005 0.000 0.249 216 V C 2.109 178.180 176.094 -0.039 0.000 1.055 216 V CA 1.534 63.811 62.300 -0.039 0.000 1.065 216 V CB -0.627 31.166 31.823 -0.049 0.000 0.681 216 V HN 0.446 nan 8.190 nan 0.000 0.462 217 F N 0.728 120.655 119.950 -0.037 0.000 2.710 217 F HA 0.194 4.724 4.527 0.005 0.000 0.298 217 F C 1.649 177.437 175.800 -0.021 0.000 1.137 217 F CA 0.165 58.144 58.000 -0.034 0.000 1.444 217 F CB -1.494 37.488 39.000 -0.030 0.000 1.111 217 F HN 0.507 nan 8.300 nan 0.000 0.580 218 D N 0.120 120.511 120.400 -0.014 0.000 2.705 218 D HA -0.149 4.494 4.640 0.005 0.000 0.240 218 D C 0.215 176.516 176.300 0.001 0.000 1.137 218 D CA 0.685 54.681 54.000 -0.008 0.000 0.677 218 D CB -2.094 38.699 40.800 -0.012 0.000 1.049 218 D HN 0.599 nan 8.370 nan 0.000 0.427 219 C N -1.646 117.662 119.300 0.014 0.000 3.335 219 C HA 0.940 5.403 4.460 0.005 0.000 0.356 219 C C -0.402 174.619 174.990 0.052 0.000 1.570 219 C CA -1.230 57.803 59.018 0.026 0.000 1.271 219 C CB 1.949 29.705 27.740 0.027 0.000 1.873 219 C HN 0.650 nan 8.230 nan 0.000 0.439 220 K N 0.358 120.791 120.400 0.056 0.000 2.095 220 K HA 0.703 5.026 4.320 0.005 0.000 0.252 220 K C -1.449 175.244 176.600 0.156 0.000 0.977 220 K CA -0.024 56.309 56.287 0.077 0.000 0.900 220 K CB 1.602 34.113 32.500 0.019 0.000 1.060 220 K HN 0.772 nan 8.250 nan 0.000 0.449 221 F N 1.722 121.664 119.950 -0.013 0.000 2.569 221 F HA 0.599 5.129 4.527 0.006 0.000 0.312 221 F C -1.277 174.508 175.800 -0.025 0.000 1.109 221 F CA -0.972 57.029 58.000 0.001 0.000 0.919 221 F CB 1.135 40.155 39.000 0.033 0.000 1.211 221 F HN 0.472 nan 8.300 nan 0.000 0.446 222 I N 4.044 124.058 120.570 -0.927 0.000 2.918 222 I HA 0.369 4.542 4.170 0.005 0.000 0.301 222 I C -1.658 173.892 176.117 -0.944 0.000 1.312 222 I CA -0.412 60.399 61.300 -0.815 0.000 1.007 222 I CB 2.378 40.126 38.000 -0.419 0.000 1.281 222 I HN 0.645 nan 8.210 nan 0.000 0.440 223 E N 3.853 123.671 120.200 -0.636 0.000 2.166 223 E HA 0.493 4.846 4.350 0.005 0.000 0.275 223 E C -1.070 175.369 176.600 -0.269 0.000 0.941 223 E CA -0.616 55.549 56.400 -0.392 0.000 0.784 223 E CB 2.079 31.660 29.700 -0.198 0.000 1.115 223 E HN 0.634 nan 8.360 nan 0.000 0.399 224 T N -1.022 113.402 114.554 -0.216 0.000 2.907 224 T HA 0.602 4.955 4.350 0.005 0.000 0.290 224 T C -0.462 174.218 174.700 -0.034 0.000 1.066 224 T CA -0.916 61.088 62.100 -0.161 0.000 1.012 224 T CB 1.843 70.599 68.868 -0.187 0.000 1.184 224 T HN 0.234 nan 8.240 nan 0.000 0.522 225 S N -0.713 115.004 115.700 0.029 0.000 2.677 225 S HA 0.609 5.082 4.470 0.005 0.000 0.283 225 S C 0.931 175.551 174.600 0.033 0.000 1.159 225 S CA -0.182 58.041 58.200 0.039 0.000 1.001 225 S CB 0.949 64.192 63.200 0.073 0.000 1.032 225 S HN 1.163 nan 8.310 nan 0.000 0.487 226 A N 3.379 126.208 122.820 0.015 0.000 1.968 226 A HA 0.039 4.362 4.320 0.005 0.000 0.217 226 A C 2.103 179.701 177.584 0.023 0.000 1.169 226 A CA 1.911 53.961 52.037 0.022 0.000 0.638 226 A CB -1.108 17.902 19.000 0.016 0.000 0.812 226 A HN 1.070 nan 8.150 nan 0.000 0.446 227 T N -2.500 112.066 114.554 0.020 0.000 2.985 227 T HA 0.129 4.482 4.350 0.005 0.000 0.266 227 T C 1.571 176.282 174.700 0.019 0.000 1.076 227 T CA 0.946 63.056 62.100 0.017 0.000 1.135 227 T CB -0.251 68.624 68.868 0.012 0.000 0.890 227 T HN 0.252 nan 8.240 nan 0.000 0.480 228 L N 0.297 121.537 121.223 0.029 0.000 2.567 228 L HA 0.248 4.591 4.340 0.005 0.000 0.225 228 L C 0.563 177.468 176.870 0.057 0.000 1.119 228 L CA 0.154 55.013 54.840 0.033 0.000 0.871 228 L CB -0.523 41.550 42.059 0.024 0.000 1.036 228 L HN 0.381 nan 8.230 nan 0.000 0.459 229 Q N 0.377 120.212 119.800 0.059 0.000 2.452 229 Q HA -0.252 4.091 4.340 0.005 0.000 0.318 229 Q C 0.106 176.167 176.000 0.101 0.000 1.386 229 Q CA 0.568 56.408 55.803 0.061 0.000 0.872 229 Q CB -1.811 26.952 28.738 0.041 0.000 1.151 229 Q HN 0.521 nan 8.270 nan 0.000 0.417 230 H N 0.591 119.655 119.070 -0.010 0.000 2.481 230 H HA 0.207 4.766 4.556 0.005 0.000 0.333 230 H C 0.591 175.900 175.328 -0.031 0.000 1.066 230 H CA -0.424 55.612 56.048 -0.019 0.000 1.209 230 H CB 0.802 30.548 29.762 -0.027 0.000 1.445 230 H HN 0.318 nan 8.280 nan 0.000 0.488 231 N N 3.206 121.621 118.700 -0.474 0.000 2.828 231 N HA -0.196 4.547 4.740 0.005 0.000 0.248 231 N C 1.096 176.483 175.510 -0.206 0.000 1.044 231 N CA 1.141 53.937 53.050 -0.423 0.000 0.851 231 N CB -1.210 36.898 38.487 -0.632 0.000 1.136 231 N HN 0.398 nan 8.380 nan 0.000 0.572 232 V N -0.237 119.629 119.914 -0.080 0.000 2.302 232 V HA -0.069 4.055 4.120 0.005 0.000 0.243 232 V C 2.432 178.630 176.094 0.174 0.000 1.036 232 V CA 2.129 64.459 62.300 0.050 0.000 1.020 232 V CB -0.719 31.174 31.823 0.116 0.000 0.657 232 V HN 0.474 nan 8.190 nan 0.000 0.453 233 A N 0.254 123.152 122.820 0.130 0.000 1.917 233 A HA -0.272 4.051 4.320 0.005 0.000 0.219 233 A C 2.067 179.714 177.584 0.106 0.000 1.182 233 A CA 2.223 54.351 52.037 0.153 0.000 0.633 233 A CB -0.559 18.488 19.000 0.079 0.000 0.819 233 A HN 0.573 nan 8.150 nan 0.000 0.448 234 E N -0.507 119.697 120.200 0.007 0.000 2.153 234 E HA -0.134 4.219 4.350 0.005 0.000 0.194 234 E C 1.829 178.377 176.600 -0.087 0.000 0.988 234 E CA 1.010 57.385 56.400 -0.042 0.000 0.811 234 E CB -0.400 29.245 29.700 -0.092 0.000 0.746 234 E HN 0.589 nan 8.360 nan 0.000 0.466 235 L N -0.329 120.801 121.223 -0.154 0.000 1.994 235 L HA -0.131 4.213 4.340 0.005 0.000 0.208 235 L C 1.796 178.460 176.870 -0.343 0.000 1.071 235 L CA 1.798 56.440 54.840 -0.329 0.000 0.745 235 L CB -0.528 41.206 42.059 -0.542 0.000 0.892 235 L HN 0.049 nan 8.230 nan 0.000 0.431 236 F N 0.269 120.190 119.950 -0.048 0.000 2.206 236 F HA -0.076 4.454 4.527 0.005 0.000 0.298 236 F C 2.472 178.272 175.800 0.000 0.000 1.090 236 F CA 1.390 59.370 58.000 -0.034 0.000 1.323 236 F CB -0.622 38.401 39.000 0.039 0.000 1.028 236 F HN 0.185 nan 8.300 nan 0.000 0.492 237 E N 0.036 120.336 120.200 0.167 0.000 2.110 237 E HA -0.144 4.209 4.350 0.005 0.000 0.193 237 E C 2.595 179.216 176.600 0.034 0.000 0.988 237 E CA 0.944 57.402 56.400 0.097 0.000 0.804 237 E CB -0.562 29.182 29.700 0.072 0.000 0.745 237 E HN 0.485 nan 8.360 nan 0.000 0.458 238 G N 1.026 109.817 108.800 -0.015 0.000 2.402 238 G HA2 -0.217 3.746 3.960 0.005 0.000 0.216 238 G HA3 -0.217 3.746 3.960 0.005 0.000 0.216 238 G C 1.757 176.622 174.900 -0.060 0.000 1.162 238 G CA 0.595 45.666 45.100 -0.049 0.000 0.777 238 G HN 0.108 nan 8.290 nan 0.000 0.539 239 V N 0.725 120.591 119.914 -0.080 0.000 2.287 239 V HA -0.214 3.910 4.120 0.005 0.000 0.248 239 V C 3.053 179.108 176.094 -0.065 0.000 1.053 239 V CA 1.678 63.924 62.300 -0.090 0.000 1.027 239 V CB -0.614 31.149 31.823 -0.099 0.000 0.646 239 V HN 0.250 nan 8.190 nan 0.000 0.447 240 V N -0.123 119.794 119.914 0.005 0.000 2.252 240 V HA -0.329 3.794 4.120 0.005 0.000 0.249 240 V C 2.592 178.681 176.094 -0.007 0.000 1.056 240 V CA 2.390 64.710 62.300 0.035 0.000 1.022 240 V CB -0.840 31.044 31.823 0.102 0.000 0.641 240 V HN 0.475 nan 8.190 nan 0.000 0.445 241 R N -0.507 119.991 120.500 -0.005 0.000 2.091 241 R HA -0.178 4.165 4.340 0.005 0.000 0.238 241 R C 2.460 178.737 176.300 -0.039 0.000 1.136 241 R CA 1.470 57.563 56.100 -0.011 0.000 0.959 241 R CB -0.369 29.927 30.300 -0.007 0.000 0.856 241 R HN 0.533 nan 8.270 nan 0.000 0.437 242 Q N 0.637 120.400 119.800 -0.062 0.000 2.124 242 Q HA -0.108 4.235 4.340 0.005 0.000 0.202 242 Q C 2.295 178.223 176.000 -0.120 0.000 0.977 242 Q CA 1.232 56.989 55.803 -0.077 0.000 0.850 242 Q CB -0.223 28.467 28.738 -0.080 0.000 0.901 242 Q HN 0.408 nan 8.270 nan 0.000 0.429 243 L N 0.076 121.181 121.223 -0.197 0.000 2.083 243 L HA -0.165 4.178 4.340 0.005 0.000 0.209 243 L C 2.512 179.246 176.870 -0.227 0.000 1.083 243 L CA 1.117 55.741 54.840 -0.361 0.000 0.752 243 L CB -0.261 41.329 42.059 -0.781 0.000 0.899 243 L HN 0.155 nan 8.230 nan 0.000 0.433 244 R N -0.285 120.157 120.500 -0.097 0.000 2.148 244 R HA -0.064 4.280 4.340 0.005 0.000 0.223 244 R C 2.193 178.489 176.300 -0.007 0.000 1.088 244 R CA 0.812 56.911 56.100 -0.001 0.000 0.985 244 R CB -0.167 30.154 30.300 0.035 0.000 0.880 244 R HN 0.335 nan 8.270 nan 0.000 0.451 245 L N -0.045 121.161 121.223 -0.029 0.000 2.217 245 L HA -0.141 4.202 4.340 0.005 0.000 0.211 245 L C 3.167 180.025 176.870 -0.020 0.000 1.107 245 L CA 1.224 56.053 54.840 -0.019 0.000 0.783 245 L CB -0.654 41.392 42.059 -0.022 0.000 0.919 245 L HN 0.231 nan 8.230 nan 0.000 0.442 246 R N 0.768 121.245 120.500 -0.039 0.000 2.088 246 R HA -0.192 4.151 4.340 0.005 0.000 0.232 246 R C 2.572 178.872 176.300 -0.000 0.000 1.136 246 R CA 2.339 58.422 56.100 -0.028 0.000 0.926 246 R CB -1.846 28.420 30.300 -0.056 0.000 0.837 246 R HN 0.418 nan 8.270 nan 0.000 0.429 247 R N 0.371 120.881 120.500 0.016 0.000 2.117 247 R HA -0.034 4.309 4.340 0.005 0.000 0.243 247 R C 2.029 178.347 176.300 0.030 0.000 1.143 247 R CA 1.938 58.063 56.100 0.042 0.000 0.968 247 R CB -1.007 29.340 30.300 0.079 0.000 0.863 247 R HN 0.693 nan 8.270 nan 0.000 0.444 248 R N 0.000 120.513 120.500 0.022 0.000 2.786 248 R HA 0.000 4.343 4.340 0.005 0.000 0.208 248 R CA 0.000 56.110 56.100 0.017 0.000 0.921 248 R CB 0.000 30.311 30.300 0.019 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535