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 1hl5_1_F DATA FIRST_RESID 3 DATA SEQUENCE KAVCVLKGDG PVQGIINFEX XXXXXPVKVW GSIKGLTEGL HGFHVHEFGD DATA SEQUENCE NTAGcTSAGP HFNPLSRKHG GPKDEERHVG DLGNVTADKD GVADVSIEDS DATA SEQUENCE VISLSGDHCI IGRTLVVHEK ADDLGKGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE Q 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.650 176.600 0.083 0.000 0.988 3 K CA 0.000 nan 56.287 nan 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 A N -0.633 122.258 122.820 0.119 0.000 2.569 4 A HA 0.962 5.282 4.320 0.000 0.000 0.290 4 A C -1.228 176.459 177.584 0.173 0.000 1.136 4 A CA -0.122 51.962 52.037 0.080 0.000 0.710 4 A CB 1.488 20.451 19.000 -0.061 0.000 1.303 4 A HN 2.064 nan 8.150 nan 0.000 0.413 5 V N -1.038 118.953 119.914 0.127 0.000 3.120 5 V HA 0.660 4.780 4.120 0.000 0.000 0.303 5 V C -1.549 174.617 176.094 0.119 0.000 1.238 5 V CA -0.229 62.142 62.300 0.118 0.000 1.008 5 V CB 1.774 33.603 31.823 0.010 0.000 1.064 5 V HN 1.788 nan 8.190 nan 0.000 0.434 6 C N 5.273 124.651 119.300 0.129 0.000 2.608 6 C HA 0.793 5.253 4.460 0.000 0.000 0.325 6 C C -0.966 174.049 174.990 0.042 0.000 1.147 6 C CA -0.298 58.780 59.018 0.100 0.000 1.359 6 C CB 0.964 28.823 27.740 0.199 0.000 1.912 6 C HN 0.825 nan 8.230 nan 0.000 0.466 7 V N 7.065 126.989 119.914 0.017 0.000 2.350 7 V HA 0.416 4.536 4.120 0.000 0.000 0.276 7 V C -0.352 175.744 176.094 0.003 0.000 1.028 7 V CA -0.421 61.880 62.300 0.001 0.000 0.860 7 V CB 1.095 32.913 31.823 -0.008 0.000 0.990 7 V HN 0.667 nan 8.190 nan 0.000 0.453 8 L N 6.403 127.628 121.223 0.003 0.000 2.292 8 L HA 0.586 4.926 4.340 0.000 0.000 0.284 8 L C 0.168 177.028 176.870 -0.016 0.000 1.065 8 L CA 0.129 54.968 54.840 -0.001 0.000 0.806 8 L CB 0.866 42.933 42.059 0.014 0.000 1.175 8 L HN 0.617 nan 8.230 nan 0.000 0.431 9 K N 1.136 121.523 120.400 -0.022 0.000 2.536 9 K HA 0.838 5.158 4.320 0.000 0.000 0.269 9 K C -0.364 176.217 176.600 -0.031 0.000 0.965 9 K CA -0.807 55.465 56.287 -0.026 0.000 0.860 9 K CB 2.708 35.196 32.500 -0.021 0.000 1.423 9 K HN 0.711 nan 8.250 nan 0.000 0.438 10 G N -0.264 108.517 108.800 -0.030 0.000 2.947 10 G HA2 0.164 4.124 3.960 0.000 0.000 0.293 10 G HA3 0.164 4.124 3.960 0.000 0.000 0.293 10 G C -0.748 174.139 174.900 -0.023 0.000 1.243 10 G CA -0.340 44.742 45.100 -0.031 0.000 0.802 10 G HN 0.505 nan 8.290 nan 0.000 0.560 11 D N -0.202 120.186 120.400 -0.020 0.000 2.350 11 D HA 0.213 4.853 4.640 0.000 0.000 0.213 11 D C 1.322 177.615 176.300 -0.012 0.000 1.031 11 D CA 0.818 54.809 54.000 -0.014 0.000 0.861 11 D CB 0.893 41.687 40.800 -0.010 0.000 0.926 11 D HN 0.411 nan 8.370 nan 0.000 0.520 12 G N 0.944 109.735 108.800 -0.015 0.000 3.039 12 G HA2 0.314 4.274 3.960 0.000 0.000 0.159 12 G HA3 0.314 4.274 3.960 0.000 0.000 0.159 12 G C -1.588 173.302 174.900 -0.018 0.000 1.284 12 G CA -0.472 44.620 45.100 -0.013 0.000 0.996 12 G HN -0.098 nan 8.290 nan 0.000 0.592 13 P HA 0.137 nan 4.420 nan 0.000 0.245 13 P C 0.161 177.441 177.300 -0.034 0.000 1.206 13 P CA 0.087 63.173 63.100 -0.023 0.000 0.781 13 P CB 0.247 31.935 31.700 -0.020 0.000 0.994 14 V N 1.924 121.813 119.914 -0.043 0.000 2.470 14 V HA 0.171 4.291 4.120 0.000 0.000 0.276 14 V C 0.411 176.477 176.094 -0.047 0.000 1.040 14 V CA 0.031 62.295 62.300 -0.059 0.000 1.008 14 V CB 0.435 32.211 31.823 -0.079 0.000 0.990 14 V HN 0.294 nan 8.190 nan 0.000 0.477 15 Q N 2.885 122.657 119.800 -0.047 0.000 2.289 15 Q HA 0.857 5.197 4.340 0.000 0.000 0.270 15 Q C -0.424 175.552 176.000 -0.040 0.000 1.038 15 Q CA -0.358 55.423 55.803 -0.037 0.000 0.812 15 Q CB 1.944 30.664 28.738 -0.029 0.000 1.300 15 Q HN 1.263 nan 8.270 nan 0.000 0.427 16 G N 0.499 109.280 108.800 -0.032 0.000 2.690 16 G HA2 0.774 4.734 3.960 0.000 0.000 0.291 16 G HA3 0.774 4.734 3.960 0.000 0.000 0.291 16 G C -1.378 173.503 174.900 -0.031 0.000 1.403 16 G CA -0.931 44.148 45.100 -0.036 0.000 0.864 16 G HN 0.817 nan 8.290 nan 0.000 0.480 17 I N 0.927 121.467 120.570 -0.050 0.000 2.533 17 I HA 0.431 4.601 4.170 0.000 0.000 0.290 17 I C -0.981 175.065 176.117 -0.120 0.000 1.056 17 I CA -0.802 60.458 61.300 -0.066 0.000 1.057 17 I CB 2.176 40.133 38.000 -0.072 0.000 1.240 17 I HN 0.117 nan 8.210 nan 0.000 0.423 18 I N 4.904 125.394 120.570 -0.133 0.000 2.498 18 I HA 0.372 4.542 4.170 0.000 0.000 0.290 18 I C -0.668 175.193 176.117 -0.426 0.000 1.032 18 I CA -0.690 60.446 61.300 -0.274 0.000 1.073 18 I CB 1.905 39.821 38.000 -0.139 0.000 1.251 18 I HN 0.578 nan 8.210 nan 0.000 0.426 19 N N 5.060 123.261 118.700 -0.832 0.000 2.430 19 N HA 0.713 5.453 4.740 0.000 0.000 0.298 19 N C -1.350 173.550 175.510 -1.015 0.000 1.130 19 N CA -0.356 52.114 53.050 -0.967 0.000 0.894 19 N CB 1.691 39.104 38.487 -1.790 0.000 1.209 19 N HN 0.236 nan 8.380 nan 0.000 0.503 20 F N -0.356 119.388 119.950 -0.343 0.000 2.551 20 F HA 0.735 5.262 4.527 0.000 0.000 0.316 20 F C 0.503 176.368 175.800 0.108 0.000 1.089 20 F CA -0.547 57.427 58.000 -0.043 0.000 0.915 20 F CB 2.189 41.185 39.000 -0.007 0.000 1.186 20 F HN 0.336 nan 8.300 nan 0.000 0.456 29 V N 1.811 121.806 119.914 0.136 0.000 2.398 29 V HA 0.387 4.507 4.120 0.000 0.000 0.286 29 V C 0.194 176.411 176.094 0.205 0.000 1.026 29 V CA -0.599 61.814 62.300 0.189 0.000 0.868 29 V CB 1.495 33.460 31.823 0.236 0.000 0.982 29 V HN 0.409 nan 8.190 nan 0.000 0.443 30 K N 3.275 123.813 120.400 0.230 0.000 2.234 30 K HA 0.597 4.917 4.320 0.000 0.000 0.282 30 K C -0.693 176.120 176.600 0.355 0.000 1.039 30 K CA -0.293 56.144 56.287 0.250 0.000 0.928 30 K CB 1.903 34.522 32.500 0.197 0.000 1.039 30 K HN 0.516 nan 8.250 nan 0.000 0.470 31 V N 4.722 124.797 119.914 0.268 0.000 2.588 31 V HA 0.768 4.888 4.120 0.000 0.000 0.304 31 V C -1.974 174.250 176.094 0.217 0.000 1.042 31 V CA -0.443 61.896 62.300 0.065 0.000 0.877 31 V CB 0.644 32.339 31.823 -0.214 0.000 0.996 31 V HN 0.927 nan 8.190 nan 0.000 0.425 32 W N 4.722 125.899 121.300 -0.204 0.000 3.213 32 W HA 0.974 5.634 4.660 0.000 0.000 0.318 32 W C -0.470 175.972 176.519 -0.128 0.000 1.248 32 W CA -0.118 57.148 57.345 -0.131 0.000 1.187 32 W CB 0.851 30.261 29.460 -0.082 0.000 1.403 32 W HN 1.200 nan 8.180 nan 0.000 0.556 33 G N 0.415 109.204 108.800 -0.017 0.000 2.399 33 G HA2 0.463 4.423 3.960 0.000 0.000 0.256 33 G HA3 0.463 4.423 3.960 0.000 0.000 0.256 33 G C -1.625 173.246 174.900 -0.048 0.000 1.236 33 G CA -0.204 44.828 45.100 -0.113 0.000 0.914 33 G HN 1.120 nan 8.290 nan 0.000 0.482 34 S N -0.893 114.764 115.700 -0.072 0.000 2.546 34 S HA 0.757 5.227 4.470 0.000 0.000 0.272 34 S C -1.226 173.329 174.600 -0.076 0.000 1.140 34 S CA -0.637 57.526 58.200 -0.062 0.000 0.920 34 S CB 1.002 64.182 63.200 -0.032 0.000 1.083 34 S HN 0.693 nan 8.310 nan 0.000 0.476 35 I N 2.965 123.480 120.570 -0.091 0.000 2.545 35 I HA 0.670 4.840 4.170 0.000 0.000 0.292 35 I C 0.188 176.255 176.117 -0.083 0.000 1.040 35 I CA -0.654 60.592 61.300 -0.090 0.000 1.068 35 I CB 1.911 39.839 38.000 -0.120 0.000 1.251 35 I HN 0.704 nan 8.210 nan 0.000 0.424 36 K N 2.427 122.784 120.400 -0.071 0.000 2.395 36 K HA 0.797 5.117 4.320 0.000 0.000 0.245 36 K C 0.606 177.166 176.600 -0.067 0.000 1.017 36 K CA -0.415 55.836 56.287 -0.061 0.000 0.852 36 K CB 1.266 33.741 32.500 -0.041 0.000 1.311 36 K HN 1.175 nan 8.250 nan 0.000 0.452 37 G N -0.410 108.357 108.800 -0.054 0.000 2.136 37 G HA2 -0.157 3.803 3.960 0.000 0.000 0.242 37 G HA3 -0.157 3.803 3.960 0.000 0.000 0.242 37 G C 0.066 174.924 174.900 -0.069 0.000 0.989 37 G CA 0.421 45.491 45.100 -0.050 0.000 0.682 37 G HN 0.663 nan 8.290 nan 0.000 0.522 38 L N 1.249 122.414 121.223 -0.097 0.000 2.360 38 L HA 0.591 4.931 4.340 0.000 0.000 0.271 38 L C 1.454 178.321 176.870 -0.006 0.000 1.057 38 L CA -0.395 54.353 54.840 -0.154 0.000 0.803 38 L CB 1.282 43.149 42.059 -0.321 0.000 1.207 38 L HN 0.329 nan 8.230 nan 0.000 0.445 39 T N -1.539 113.081 114.554 0.109 0.000 2.930 39 T HA 0.079 4.429 4.350 0.000 0.000 0.306 39 T C 0.069 174.912 174.700 0.237 0.000 1.045 39 T CA -0.712 61.492 62.100 0.174 0.000 1.134 39 T CB 0.816 69.789 68.868 0.175 0.000 0.961 39 T HN 0.622 nan 8.240 nan 0.000 0.545 40 E N 1.345 121.613 120.200 0.114 0.000 2.502 40 E HA 0.354 4.705 4.350 0.000 0.000 0.261 40 E C 0.815 177.454 176.600 0.064 0.000 0.974 40 E CA 0.973 57.422 56.400 0.082 0.000 0.936 40 E CB -0.452 29.272 29.700 0.040 0.000 0.926 40 E HN 1.133 nan 8.360 nan 0.000 0.459 41 G N 2.173 111.001 108.800 0.048 0.000 2.362 41 G HA2 -0.103 3.857 3.960 0.000 0.000 0.517 41 G HA3 -0.103 3.857 3.960 0.000 0.000 0.517 41 G C -1.549 173.313 174.900 -0.064 0.000 1.256 41 G CA -0.670 44.413 45.100 -0.028 0.000 1.027 41 G HN 0.444 nan 8.290 nan 0.000 0.491 42 L N 1.728 122.859 121.223 -0.153 0.000 2.350 42 L HA 0.622 4.962 4.340 0.000 0.000 0.275 42 L C 0.349 177.016 176.870 -0.337 0.000 1.099 42 L CA -0.391 54.373 54.840 -0.127 0.000 0.808 42 L CB 0.932 42.953 42.059 -0.064 0.000 1.149 42 L HN 0.620 nan 8.230 nan 0.000 0.442 43 H N 1.557 120.645 119.070 0.031 0.000 2.782 43 H HA 0.329 4.885 4.556 0.000 0.000 0.347 43 H C 0.104 175.485 175.328 0.088 0.000 1.038 43 H CA -0.730 55.356 56.048 0.063 0.000 1.255 43 H CB 1.795 31.583 29.762 0.044 0.000 1.623 43 H HN 0.744 nan 8.280 nan 0.000 0.525 44 G N 1.729 110.654 108.800 0.208 0.000 2.391 44 G HA2 0.140 4.100 3.960 0.000 0.000 0.234 44 G HA3 0.140 4.100 3.960 0.000 0.000 0.234 44 G C -0.905 174.035 174.900 0.066 0.000 1.284 44 G CA 0.199 45.353 45.100 0.089 0.000 0.873 44 G HN 0.394 nan 8.290 nan 0.000 0.549 45 F N 2.486 122.208 119.950 -0.380 0.000 2.745 45 F HA 0.473 5.000 4.527 0.000 0.000 0.343 45 F C -0.398 175.306 175.800 -0.162 0.000 1.196 45 F CA -0.997 56.888 58.000 -0.192 0.000 1.021 45 F CB 1.009 39.995 39.000 -0.024 0.000 1.297 45 F HN 0.641 nan 8.300 nan 0.000 0.486 46 H N 2.872 121.911 119.070 -0.050 0.000 2.928 46 H HA 0.695 5.251 4.556 0.000 0.000 0.371 46 H C -1.264 174.005 175.328 -0.099 0.000 1.186 46 H CA -1.536 54.431 56.048 -0.135 0.000 1.134 46 H CB 2.257 31.876 29.762 -0.237 0.000 1.824 46 H HN 0.207 nan 8.280 nan 0.000 0.554 47 V N 2.717 122.654 119.914 0.039 0.000 2.383 47 V HA 0.124 4.244 4.120 0.000 0.000 0.275 47 V C 0.137 176.291 176.094 0.100 0.000 1.036 47 V CA -0.434 61.901 62.300 0.059 0.000 0.889 47 V CB 0.319 32.156 31.823 0.023 0.000 0.985 47 V HN 0.718 nan 8.190 nan 0.000 0.459 48 H N 2.570 121.644 119.070 0.007 0.000 2.508 48 H HA 0.257 4.813 4.556 0.000 0.000 0.344 48 H C 0.810 176.068 175.328 -0.117 0.000 1.192 48 H CA -0.466 55.598 56.048 0.026 0.000 1.290 48 H CB 2.376 32.185 29.762 0.078 0.000 1.571 48 H HN 0.735 nan 8.280 nan 0.000 0.555 49 E N 1.679 121.794 120.200 -0.141 0.000 2.047 49 E HA -0.098 4.252 4.350 0.000 0.000 0.191 49 E C -0.418 175.859 176.600 -0.538 0.000 0.987 49 E CA 1.010 57.127 56.400 -0.470 0.000 0.799 49 E CB 0.256 29.435 29.700 -0.869 0.000 0.752 49 E HN 0.244 nan 8.360 nan 0.000 0.449 50 F N -0.580 119.371 119.950 0.002 0.000 2.422 50 F HA 0.420 4.947 4.527 0.000 0.000 0.333 50 F C 0.977 176.752 175.800 -0.041 0.000 1.095 50 F CA -0.783 57.198 58.000 -0.031 0.000 1.038 50 F CB 1.674 40.671 39.000 -0.005 0.000 1.156 50 F HN -0.123 nan 8.300 nan 0.000 0.483 51 G N 1.202 110.077 108.800 0.124 0.000 3.741 51 G HA2 0.134 4.094 3.960 0.000 0.000 0.263 51 G HA3 0.134 4.094 3.960 0.000 0.000 0.263 51 G C -0.872 174.056 174.900 0.048 0.000 1.175 51 G CA -0.131 44.992 45.100 0.039 0.000 1.642 51 G HN 0.500 nan 8.290 nan 0.000 0.644 52 D N 0.269 120.718 120.400 0.082 0.000 2.440 52 D HA 0.159 4.799 4.640 0.000 0.000 0.239 52 D C 0.139 176.455 176.300 0.027 0.000 1.084 52 D CA -0.717 53.308 54.000 0.041 0.000 0.843 52 D CB 1.281 42.097 40.800 0.027 0.000 1.097 52 D HN 0.063 nan 8.370 nan 0.000 0.531 53 N N 1.690 120.393 118.700 0.004 0.000 2.234 53 N HA -0.023 4.717 4.740 0.000 0.000 0.227 53 N C 1.329 176.834 175.510 -0.009 0.000 1.151 53 N CA 0.383 53.431 53.050 -0.004 0.000 0.865 53 N CB 0.402 38.883 38.487 -0.011 0.000 1.066 53 N HN 0.411 nan 8.380 nan 0.000 0.515 54 T N -3.112 111.435 114.554 -0.011 0.000 2.803 54 T HA -0.092 4.258 4.350 0.000 0.000 0.269 54 T C 1.203 175.895 174.700 -0.013 0.000 1.052 54 T CA 1.168 63.258 62.100 -0.015 0.000 1.136 54 T CB -0.190 68.664 68.868 -0.022 0.000 0.864 54 T HN 0.143 nan 8.240 nan 0.000 0.467 55 A N 0.785 123.599 122.820 -0.010 0.000 2.965 55 A HA 0.727 5.047 4.320 0.000 0.000 0.304 55 A C 1.230 178.810 177.584 -0.006 0.000 1.214 55 A CA 0.041 52.074 52.037 -0.007 0.000 0.977 55 A CB -0.916 18.082 19.000 -0.004 0.000 1.127 55 A HN 1.187 nan 8.150 nan 0.000 0.572 56 G N -0.880 107.914 108.800 -0.010 0.000 2.569 56 G HA2 -0.312 3.649 3.960 0.000 0.000 0.259 56 G HA3 -0.312 3.649 3.960 0.000 0.000 0.259 56 G C 0.997 175.886 174.900 -0.019 0.000 1.263 56 G CA -0.094 44.997 45.100 -0.015 0.000 0.928 56 G HN 0.783 nan 8.290 nan 0.000 0.572 57 c N 0.084 118.663 118.600 -0.035 0.000 2.432 57 c HA 0.093 4.663 4.570 0.000 0.000 0.282 57 c C 3.145 177.211 174.090 -0.041 0.000 1.388 57 c CA 1.829 58.121 56.329 -0.062 0.000 1.777 57 c CB -1.602 40.846 42.510 -0.104 0.000 1.882 57 c HN 0.842 nan 8.230 nan 0.000 0.520 58 T N 1.514 116.063 114.554 -0.008 0.000 2.788 58 T HA -0.141 4.209 4.350 0.000 0.000 0.268 58 T C 1.862 176.594 174.700 0.054 0.000 1.044 58 T CA 2.006 64.121 62.100 0.024 0.000 1.139 58 T CB -0.306 68.576 68.868 0.023 0.000 0.867 58 T HN 0.771 nan 8.240 nan 0.000 0.454 59 S N 1.288 117.014 115.700 0.042 0.000 2.603 59 S HA 0.263 4.733 4.470 0.000 0.000 0.229 59 S C 2.057 176.745 174.600 0.146 0.000 0.972 59 S CA 0.425 58.663 58.200 0.064 0.000 0.935 59 S CB -0.297 62.913 63.200 0.017 0.000 0.769 59 S HN 0.480 nan 8.310 nan 0.000 0.536 60 A N 1.401 124.305 122.820 0.139 0.000 2.168 60 A HA 0.502 4.822 4.320 0.000 0.000 0.215 60 A C 1.586 179.371 177.584 0.336 0.000 1.152 60 A CA 0.619 52.776 52.037 0.201 0.000 0.716 60 A CB -1.219 17.812 19.000 0.052 0.000 0.794 60 A HN 1.339 nan 8.150 nan 0.000 0.465 61 G N -0.884 108.127 108.800 0.351 0.000 2.642 61 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 61 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 61 G C -2.600 172.477 174.900 0.296 0.000 1.338 61 G CA -0.183 45.130 45.100 0.355 0.000 0.883 61 G HN 0.477 nan 8.290 nan 0.000 0.570 62 P HA 0.345 nan 4.420 nan 0.000 0.306 62 P C -0.126 177.067 177.300 -0.177 0.000 1.309 62 P CA -0.595 62.484 63.100 -0.034 0.000 0.759 62 P CB 0.290 31.907 31.700 -0.138 0.000 1.314 63 H N -1.333 117.433 119.070 -0.506 0.000 2.815 63 H HA 0.062 4.618 4.556 0.000 0.000 0.350 63 H C -0.049 175.075 175.328 -0.340 0.000 1.080 63 H CA -0.636 55.084 56.048 -0.546 0.000 1.433 63 H CB -0.001 29.468 29.762 -0.489 0.000 1.432 63 H HN 0.256 nan 8.280 nan 0.000 0.592 64 F N 3.439 123.244 119.950 -0.242 0.000 2.571 64 F HA -0.021 4.506 4.527 0.000 0.000 0.384 64 F C 0.174 175.841 175.800 -0.221 0.000 1.058 64 F CA -0.412 57.447 58.000 -0.234 0.000 1.200 64 F CB -0.138 38.755 39.000 -0.179 0.000 1.077 64 F HN 0.502 nan 8.300 nan 0.000 0.558 65 N N 7.864 126.281 118.700 -0.470 0.000 2.673 65 N HA 0.285 5.025 4.740 0.000 0.000 0.265 65 N C -2.148 173.109 175.510 -0.421 0.000 1.709 65 N CA -1.280 51.492 53.050 -0.464 0.000 0.792 65 N CB 0.566 38.808 38.487 -0.407 0.000 1.286 65 N HN 0.258 nan 8.380 nan 0.000 0.506 66 P HA -0.056 nan 4.420 nan 0.000 0.220 66 P C 0.792 177.966 177.300 -0.211 0.000 1.148 66 P CA 0.737 63.626 63.100 -0.352 0.000 0.803 66 P CB 0.541 31.993 31.700 -0.413 0.000 0.782 67 L N -0.607 120.475 121.223 -0.235 0.000 2.629 67 L HA 0.139 4.479 4.340 0.000 0.000 0.230 67 L C 0.449 177.273 176.870 -0.076 0.000 1.151 67 L CA -0.074 54.696 54.840 -0.117 0.000 0.924 67 L CB -0.793 41.205 42.059 -0.102 0.000 1.137 67 L HN -0.133 nan 8.230 nan 0.000 0.457 68 S N 0.711 116.360 115.700 -0.086 0.000 3.559 68 S HA -0.161 4.309 4.470 0.000 0.000 0.369 68 S C 0.622 175.219 174.600 -0.005 0.000 0.987 68 S CA 0.644 58.818 58.200 -0.043 0.000 1.187 68 S CB -1.172 62.008 63.200 -0.032 0.000 0.914 68 S HN 0.445 nan 8.310 nan 0.000 0.480 69 R N 0.570 121.085 120.500 0.025 0.000 2.606 69 R HA 0.498 4.838 4.340 0.000 0.000 0.249 69 R C 0.448 176.800 176.300 0.088 0.000 1.127 69 R CA -0.747 55.371 56.100 0.031 0.000 1.133 69 R CB 0.391 30.682 30.300 -0.015 0.000 1.243 69 R HN 0.137 nan 8.270 nan 0.000 0.558 70 K N 0.136 120.523 120.400 -0.022 0.000 2.098 70 K HA 0.109 4.429 4.320 0.000 0.000 0.257 70 K C -0.141 176.217 176.600 -0.403 0.000 0.999 70 K CA -0.568 55.674 56.287 -0.074 0.000 0.924 70 K CB 0.486 32.950 32.500 -0.060 0.000 1.028 70 K HN 0.605 nan 8.250 nan 0.000 0.466 71 H N -0.790 117.907 119.070 -0.621 0.000 2.815 71 H HA 0.429 4.985 4.556 0.000 0.000 0.350 71 H C 0.450 175.559 175.328 -0.366 0.000 1.080 71 H CA 1.420 56.975 56.048 -0.823 0.000 1.433 71 H CB 0.326 29.871 29.762 -0.361 0.000 1.432 71 H HN 0.730 nan 8.280 nan 0.000 0.592 72 G N 1.839 110.082 108.800 -0.928 0.000 2.721 72 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 72 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 72 G C -0.401 174.188 174.900 -0.518 0.000 1.383 72 G CA -0.550 44.228 45.100 -0.537 0.000 0.788 72 G HN 0.889 nan 8.290 nan 0.000 0.500 73 G N -0.774 107.886 108.800 -0.232 0.000 2.537 73 G HA2 0.524 4.484 3.960 0.000 0.000 0.273 73 G HA3 0.524 4.484 3.960 0.000 0.000 0.273 73 G C -0.961 173.889 174.900 -0.084 0.000 1.189 73 G CA -0.881 44.152 45.100 -0.112 0.000 0.881 73 G HN 0.330 nan 8.290 nan 0.000 0.535 74 P HA -0.068 nan 4.420 nan 0.000 0.219 74 P C 1.085 178.385 177.300 -0.000 0.000 1.146 74 P CA 1.244 64.349 63.100 0.008 0.000 0.808 74 P CB 0.289 32.023 31.700 0.057 0.000 0.779 75 K N -0.943 119.454 120.400 -0.005 0.000 2.404 75 K HA 0.070 4.390 4.320 0.000 0.000 0.194 75 K C 0.220 176.809 176.600 -0.019 0.000 1.023 75 K CA -0.032 56.253 56.287 -0.004 0.000 1.094 75 K CB 0.063 32.564 32.500 0.003 0.000 0.841 75 K HN 0.185 nan 8.250 nan 0.000 0.523 76 D N 1.400 121.775 120.400 -0.041 0.000 2.304 76 D HA -0.034 4.606 4.640 0.000 0.000 0.247 76 D C 1.017 177.287 176.300 -0.049 0.000 1.089 76 D CA 0.046 54.014 54.000 -0.052 0.000 0.910 76 D CB 1.507 42.257 40.800 -0.084 0.000 1.199 76 D HN -0.035 nan 8.370 nan 0.000 0.426 77 E N 1.349 121.525 120.200 -0.040 0.000 2.051 77 E HA -0.199 4.151 4.350 0.000 0.000 0.192 77 E C 0.014 176.584 176.600 -0.050 0.000 0.991 77 E CA 0.924 57.305 56.400 -0.033 0.000 0.799 77 E CB 0.211 29.897 29.700 -0.024 0.000 0.748 77 E HN 0.404 nan 8.360 nan 0.000 0.449 78 E N 0.764 120.925 120.200 -0.066 0.000 1.996 78 E HA 0.152 4.502 4.350 0.000 0.000 0.280 78 E C -0.766 175.746 176.600 -0.147 0.000 1.092 78 E CA -0.186 56.161 56.400 -0.088 0.000 0.862 78 E CB 0.079 29.732 29.700 -0.078 0.000 1.066 78 E HN 0.161 nan 8.360 nan 0.000 0.396 79 R N 1.644 122.048 120.500 -0.161 0.000 2.716 79 R HA 0.425 4.765 4.340 0.000 0.000 0.271 79 R C -1.122 175.071 176.300 -0.178 0.000 1.028 79 R CA -0.819 55.132 56.100 -0.249 0.000 0.883 79 R CB 0.431 30.614 30.300 -0.194 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N 0.006 118.996 119.070 -0.134 0.000 2.629 80 H HA 0.135 4.691 4.556 0.000 0.000 0.357 80 H C 0.882 176.092 175.328 -0.196 0.000 1.121 80 H CA -0.506 55.452 56.048 -0.151 0.000 1.406 80 H CB 1.546 31.274 29.762 -0.056 0.000 1.456 80 H HN 0.299 nan 8.280 nan 0.000 0.579 81 V N 2.591 122.384 119.914 -0.202 0.000 2.380 81 V HA -0.243 3.877 4.120 0.000 0.000 0.251 81 V C 2.268 178.333 176.094 -0.047 0.000 1.063 81 V CA 2.378 64.529 62.300 -0.248 0.000 1.055 81 V CB -0.691 30.764 31.823 -0.613 0.000 0.657 81 V HN 1.077 nan 8.190 nan 0.000 0.455 82 G N -0.659 108.142 108.800 0.001 0.000 2.956 82 G HA2 -0.067 3.893 3.960 0.000 0.000 0.207 82 G HA3 -0.067 3.893 3.960 0.000 0.000 0.207 82 G C 0.113 175.011 174.900 -0.003 0.000 1.162 82 G CA -0.080 45.050 45.100 0.049 0.000 0.796 82 G HN 0.457 nan 8.290 nan 0.000 0.527 83 D N 0.828 121.233 120.400 0.008 0.000 2.435 83 D HA 0.199 4.839 4.640 0.000 0.000 0.230 83 D C 1.013 177.369 176.300 0.093 0.000 1.215 83 D CA -0.031 53.982 54.000 0.023 0.000 0.947 83 D CB 1.112 41.831 40.800 -0.135 0.000 1.048 83 D HN 0.126 nan 8.370 nan 0.000 0.512 84 L N 1.288 122.621 121.223 0.183 0.000 2.741 84 L HA 0.233 4.573 4.340 0.000 0.000 0.237 84 L C 1.580 178.615 176.870 0.274 0.000 1.178 84 L CA -0.298 54.665 54.840 0.205 0.000 0.973 84 L CB -0.254 41.917 42.059 0.187 0.000 1.255 84 L HN 0.518 nan 8.230 nan 0.000 0.498 85 G N 1.044 109.998 108.800 0.257 0.000 2.531 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.274 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.274 85 G C -0.098 174.946 174.900 0.240 0.000 1.159 85 G CA -0.261 44.974 45.100 0.224 0.000 0.969 85 G HN 0.342 nan 8.290 nan 0.000 0.554 86 N N 0.020 118.822 118.700 0.171 0.000 2.240 86 N HA 0.607 5.347 4.740 0.000 0.000 0.302 86 N C -0.012 175.524 175.510 0.044 0.000 1.106 86 N CA 0.240 53.365 53.050 0.126 0.000 0.778 86 N CB 2.402 40.939 38.487 0.084 0.000 1.431 86 N HN 1.224 nan 8.380 nan 0.000 0.479 87 V N -1.350 118.550 119.914 -0.023 0.000 2.850 87 V HA 0.725 4.846 4.120 0.000 0.000 0.315 87 V C 0.064 176.152 176.094 -0.010 0.000 1.064 87 V CA -0.342 61.881 62.300 -0.128 0.000 0.979 87 V CB 1.657 33.259 31.823 -0.367 0.000 1.039 87 V HN 0.550 nan 8.190 nan 0.000 0.452 88 T N 2.918 117.460 114.554 -0.020 0.000 2.786 88 T HA 0.757 5.107 4.350 0.000 0.000 0.283 88 T C -0.038 174.678 174.700 0.027 0.000 0.992 88 T CA 0.114 62.228 62.100 0.024 0.000 0.954 88 T CB 1.156 70.027 68.868 0.004 0.000 0.934 88 T HN 1.321 nan 8.240 nan 0.000 0.440 89 A N 3.488 126.358 122.820 0.084 0.000 2.309 89 A HA 0.651 4.971 4.320 0.000 0.000 0.298 89 A C 0.334 177.942 177.584 0.039 0.000 1.165 89 A CA -0.842 51.227 52.037 0.052 0.000 0.821 89 A CB 0.322 19.373 19.000 0.084 0.000 1.102 89 A HN 0.860 nan 8.150 nan 0.000 0.500 90 D N 1.318 121.728 120.400 0.016 0.000 2.440 90 D HA 0.179 4.819 4.640 0.000 0.000 0.269 90 D C 1.023 177.333 176.300 0.016 0.000 1.249 90 D CA -0.132 53.876 54.000 0.012 0.000 1.055 90 D CB 0.283 41.085 40.800 0.003 0.000 1.104 90 D HN 0.420 nan 8.370 nan 0.000 0.561 91 K N -1.031 119.376 120.400 0.011 0.000 2.211 91 K HA -0.133 4.187 4.320 0.000 0.000 0.204 91 K C 0.579 177.185 176.600 0.010 0.000 1.047 91 K CA 1.550 57.844 56.287 0.011 0.000 0.935 91 K CB -0.269 32.236 32.500 0.008 0.000 0.728 91 K HN 0.263 nan 8.250 nan 0.000 0.452 92 D N 0.038 120.441 120.400 0.006 0.000 2.328 92 D HA 0.104 4.744 4.640 0.000 0.000 0.226 92 D C 0.682 176.981 176.300 -0.001 0.000 1.066 92 D CA 0.862 54.864 54.000 0.002 0.000 0.861 92 D CB 0.507 41.306 40.800 -0.002 0.000 0.912 92 D HN 0.538 nan 8.370 nan 0.000 0.521 93 G N 0.542 109.344 108.800 0.004 0.000 2.159 93 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 93 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 93 G C 0.335 175.220 174.900 -0.025 0.000 0.977 93 G CA 0.161 45.258 45.100 -0.004 0.000 0.652 93 G HN 0.278 nan 8.290 nan 0.000 0.531 94 V N 0.711 120.613 119.914 -0.020 0.000 2.398 94 V HA 0.780 4.900 4.120 0.000 0.000 0.286 94 V C 0.552 176.625 176.094 -0.034 0.000 1.026 94 V CA -0.214 62.067 62.300 -0.032 0.000 0.868 94 V CB 1.627 33.436 31.823 -0.023 0.000 0.982 94 V HN 1.142 nan 8.190 nan 0.000 0.443 95 A N 3.484 126.268 122.820 -0.059 0.000 2.256 95 A HA 0.581 4.901 4.320 0.000 0.000 0.317 95 A C -0.426 177.110 177.584 -0.080 0.000 1.318 95 A CA -0.580 51.414 52.037 -0.071 0.000 0.894 95 A CB 0.223 19.159 19.000 -0.107 0.000 1.165 95 A HN 0.746 nan 8.150 nan 0.000 0.525 96 D N 2.111 122.478 120.400 -0.055 0.000 2.295 96 D HA 0.360 5.000 4.640 0.000 0.000 0.248 96 D C -0.375 175.889 176.300 -0.059 0.000 1.154 96 D CA 0.373 54.348 54.000 -0.040 0.000 0.857 96 D CB 1.644 42.435 40.800 -0.014 0.000 1.117 96 D HN 0.191 nan 8.370 nan 0.000 0.468 97 V N 2.108 121.981 119.914 -0.068 0.000 2.398 97 V HA 0.436 4.556 4.120 0.000 0.000 0.286 97 V C 0.264 176.372 176.094 0.023 0.000 1.026 97 V CA -0.399 61.844 62.300 -0.095 0.000 0.868 97 V CB 1.611 33.301 31.823 -0.222 0.000 0.982 97 V HN 0.505 nan 8.190 nan 0.000 0.443 98 S N 6.171 121.888 115.700 0.027 0.000 2.609 98 S HA 0.692 5.162 4.470 0.000 0.000 0.250 98 S C -1.143 173.494 174.600 0.062 0.000 1.112 98 S CA -0.363 57.883 58.200 0.077 0.000 1.102 98 S CB 0.278 63.502 63.200 0.040 0.000 1.124 98 S HN 0.560 nan 8.310 nan 0.000 0.460 99 I N 2.847 123.477 120.570 0.100 0.000 2.828 99 I HA 0.545 4.715 4.170 0.000 0.000 0.302 99 I C -0.419 175.768 176.117 0.116 0.000 1.101 99 I CA -0.638 60.725 61.300 0.105 0.000 1.031 99 I CB 2.377 40.467 38.000 0.150 0.000 1.231 99 I HN 0.552 nan 8.210 nan 0.000 0.427 100 E N 3.273 123.532 120.200 0.099 0.000 2.234 100 E HA 0.443 4.793 4.350 0.000 0.000 0.266 100 E C -1.908 174.755 176.600 0.105 0.000 0.877 100 E CA -0.554 55.906 56.400 0.100 0.000 0.758 100 E CB 2.224 31.964 29.700 0.066 0.000 1.170 100 E HN 0.549 nan 8.360 nan 0.000 0.415 101 D N 1.246 121.720 120.400 0.123 0.000 2.857 101 D HA 0.312 4.952 4.640 0.000 0.000 0.227 101 D C -0.690 175.676 176.300 0.111 0.000 1.192 101 D CA -0.408 53.662 54.000 0.117 0.000 0.857 101 D CB 1.993 42.877 40.800 0.141 0.000 1.645 101 D HN 0.207 nan 8.370 nan 0.000 0.482 102 S N 1.141 116.896 115.700 0.090 0.000 2.559 102 S HA 0.118 4.588 4.470 0.000 0.000 0.226 102 S C 1.176 175.832 174.600 0.093 0.000 1.000 102 S CA -0.239 58.010 58.200 0.081 0.000 0.948 102 S CB 0.639 63.874 63.200 0.058 0.000 0.870 102 S HN 0.398 nan 8.310 nan 0.000 0.497 103 V N 2.130 122.111 119.914 0.112 0.000 2.672 103 V HA 0.230 4.350 4.120 0.000 0.000 0.242 103 V C 1.054 177.277 176.094 0.215 0.000 1.059 103 V CA 0.383 62.777 62.300 0.156 0.000 1.081 103 V CB -0.311 31.571 31.823 0.098 0.000 0.752 103 V HN 0.537 nan 8.190 nan 0.000 0.472 104 I N -1.085 119.585 120.570 0.167 0.000 3.060 104 I HA 0.474 4.644 4.170 0.000 0.000 0.285 104 I C 0.153 176.376 176.117 0.176 0.000 1.190 104 I CA 0.525 61.937 61.300 0.187 0.000 1.363 104 I CB 0.751 38.851 38.000 0.167 0.000 1.396 104 I HN 0.124 nan 8.210 nan 0.000 0.607 105 S N 2.400 118.198 115.700 0.163 0.000 2.607 105 S HA 0.556 5.026 4.470 0.000 0.000 0.273 105 S C -0.141 174.497 174.600 0.062 0.000 1.148 105 S CA -0.884 57.384 58.200 0.113 0.000 0.833 105 S CB 1.625 64.885 63.200 0.101 0.000 1.130 105 S HN 0.691 nan 8.310 nan 0.000 0.470 106 L N 2.454 123.703 121.223 0.044 0.000 2.741 106 L HA 0.393 4.734 4.340 0.000 0.000 0.237 106 L C 0.387 177.261 176.870 0.007 0.000 1.178 106 L CA -0.049 54.794 54.840 0.004 0.000 0.973 106 L CB 0.022 42.091 42.059 0.016 0.000 1.255 106 L HN 0.675 nan 8.230 nan 0.000 0.498 107 S N -1.578 114.137 115.700 0.024 0.000 2.615 107 S HA 0.791 5.261 4.470 0.000 0.000 0.268 107 S C -0.211 174.409 174.600 0.033 0.000 1.146 107 S CA -0.043 58.169 58.200 0.020 0.000 0.818 107 S CB 1.763 64.972 63.200 0.016 0.000 1.111 107 S HN 0.375 nan 8.310 nan 0.000 0.465 108 G N 1.511 110.329 108.800 0.029 0.000 2.615 108 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 108 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 108 G C -0.114 174.830 174.900 0.072 0.000 1.339 108 G CA 0.545 45.661 45.100 0.028 0.000 0.884 108 G HN 0.968 nan 8.290 nan 0.000 0.559 109 D N -0.825 119.621 120.400 0.076 0.000 2.333 109 D HA 0.157 4.797 4.640 0.000 0.000 0.208 109 D C 1.585 178.124 176.300 0.398 0.000 0.984 109 D CA 0.752 54.864 54.000 0.186 0.000 0.873 109 D CB -0.022 40.866 40.800 0.147 0.000 0.935 109 D HN 0.532 nan 8.370 nan 0.000 0.521 110 H N -0.787 118.359 119.070 0.127 0.000 2.537 110 H HA 0.197 4.753 4.556 0.000 0.000 0.295 110 H C 0.027 175.525 175.328 0.285 0.000 1.054 110 H CA -0.859 55.313 56.048 0.206 0.000 1.156 110 H CB 0.137 29.949 29.762 0.083 0.000 1.468 110 H HN 0.119 nan 8.280 nan 0.000 0.551 111 C N 2.290 121.765 119.300 0.291 0.000 2.648 111 C HA 0.063 4.523 4.460 0.000 0.000 0.419 111 C C 1.977 176.938 174.990 -0.049 0.000 1.352 111 C CA -0.256 58.821 59.018 0.099 0.000 1.816 111 C CB -1.290 26.473 27.740 0.038 0.000 2.598 111 C HN 0.722 nan 8.230 nan 0.000 0.598 112 I N 5.010 125.502 120.570 -0.128 0.000 4.018 112 I HA 0.344 4.514 4.170 0.000 0.000 0.337 112 I C 0.267 176.194 176.117 -0.316 0.000 1.327 112 I CA -0.232 60.892 61.300 -0.294 0.000 1.100 112 I CB -0.392 37.467 38.000 -0.236 0.000 1.025 112 I HN 0.357 nan 8.210 nan 0.000 0.396 113 I N 3.691 124.118 120.570 -0.239 0.000 2.683 113 I HA 0.127 4.297 4.170 0.000 0.000 0.286 113 I C 1.551 177.558 176.117 -0.182 0.000 1.175 113 I CA 1.410 62.587 61.300 -0.205 0.000 1.429 113 I CB -0.142 37.778 38.000 -0.134 0.000 1.371 113 I HN 0.608 nan 8.210 nan 0.000 0.569 114 G N 6.083 114.789 108.800 -0.157 0.000 2.176 114 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 114 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 114 G C 0.566 175.386 174.900 -0.133 0.000 0.979 114 G CA -0.136 44.893 45.100 -0.119 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.530 115 R N -0.607 119.775 120.500 -0.198 0.000 2.867 115 R HA 0.714 5.054 4.340 0.000 0.000 0.227 115 R C -0.603 175.618 176.300 -0.131 0.000 1.372 115 R CA -0.386 55.594 56.100 -0.200 0.000 1.083 115 R CB 0.585 30.661 30.300 -0.372 0.000 1.596 115 R HN 0.103 nan 8.270 nan 0.000 0.522 116 T N 1.623 116.128 114.554 -0.082 0.000 2.792 116 T HA 0.294 4.644 4.350 0.000 0.000 0.280 116 T C -0.897 173.789 174.700 -0.023 0.000 0.990 116 T CA -0.588 61.487 62.100 -0.040 0.000 0.960 116 T CB 1.084 69.946 68.868 -0.009 0.000 0.939 116 T HN 0.151 nan 8.240 nan 0.000 0.439 117 L N 5.485 126.688 121.223 -0.033 0.000 2.305 117 L HA 0.666 5.006 4.340 0.000 0.000 0.281 117 L C -0.887 175.951 176.870 -0.053 0.000 1.085 117 L CA -0.041 54.774 54.840 -0.041 0.000 0.813 117 L CB 0.756 42.824 42.059 0.015 0.000 1.157 117 L HN 0.415 nan 8.230 nan 0.000 0.436 118 V N 5.519 125.391 119.914 -0.069 0.000 2.656 118 V HA 0.537 4.657 4.120 0.000 0.000 0.307 118 V C -0.646 175.410 176.094 -0.064 0.000 1.051 118 V CA -0.813 61.406 62.300 -0.136 0.000 0.893 118 V CB 1.945 33.565 31.823 -0.338 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.426 119 V N 4.250 124.126 119.914 -0.062 0.000 2.513 119 V HA 0.595 4.715 4.120 0.000 0.000 0.299 119 V C -0.546 175.488 176.094 -0.099 0.000 1.035 119 V CA -0.231 62.099 62.300 0.049 0.000 0.889 119 V CB 1.511 33.393 31.823 0.098 0.000 0.988 119 V HN 0.917 nan 8.190 nan 0.000 0.440 120 H N 3.468 122.606 119.070 0.113 0.000 2.544 120 H HA 0.316 4.872 4.556 0.000 0.000 0.342 120 H C 0.680 176.149 175.328 0.235 0.000 1.185 120 H CA 0.070 56.204 56.048 0.144 0.000 1.264 120 H CB 2.078 31.929 29.762 0.149 0.000 1.607 120 H HN 0.861 nan 8.280 nan 0.000 0.550 121 E N 1.301 121.703 120.200 0.336 0.000 2.085 121 E HA -0.127 4.223 4.350 0.000 0.000 0.194 121 E C -0.399 176.351 176.600 0.250 0.000 0.994 121 E CA 1.300 57.865 56.400 0.274 0.000 0.801 121 E CB 0.373 30.183 29.700 0.183 0.000 0.743 121 E HN 0.459 nan 8.360 nan 0.000 0.453 122 K N -1.014 119.495 120.400 0.182 0.000 2.372 122 K HA 0.596 4.916 4.320 0.000 0.000 0.251 122 K C -0.964 175.644 176.600 0.014 0.000 1.055 122 K CA -0.636 55.669 56.287 0.029 0.000 0.879 122 K CB 1.373 33.889 32.500 0.027 0.000 1.384 122 K HN 0.013 nan 8.250 nan 0.000 0.465 123 A N 1.113 123.909 122.820 -0.040 0.000 2.462 123 A HA 0.047 4.367 4.320 0.000 0.000 0.243 123 A C -0.366 177.249 177.584 0.052 0.000 1.076 123 A CA 0.054 52.088 52.037 -0.005 0.000 0.773 123 A CB -0.005 18.982 19.000 -0.022 0.000 1.010 123 A HN 0.657 nan 8.150 nan 0.000 0.493 124 D N 1.396 121.860 120.400 0.108 0.000 2.317 124 D HA 0.131 4.771 4.640 0.000 0.000 0.252 124 D C 0.222 176.609 176.300 0.145 0.000 1.174 124 D CA -0.206 53.905 54.000 0.184 0.000 0.866 124 D CB 0.973 41.974 40.800 0.336 0.000 1.127 124 D HN 0.528 nan 8.370 nan 0.000 0.467 125 D N 3.845 124.319 120.400 0.123 0.000 2.324 125 D HA -0.060 4.580 4.640 0.000 0.000 0.235 125 D C 1.196 177.557 176.300 0.102 0.000 1.095 125 D CA -0.138 53.915 54.000 0.088 0.000 0.871 125 D CB -0.635 40.198 40.800 0.055 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.522 126 L N -1.565 119.755 121.223 0.161 0.000 4.179 126 L HA -0.245 4.095 4.340 0.000 0.000 0.418 126 L C 1.339 178.229 176.870 0.034 0.000 1.168 126 L CA 0.281 55.167 54.840 0.076 0.000 0.972 126 L CB -2.256 39.817 42.059 0.024 0.000 2.005 126 L HN 0.427 nan 8.230 nan 0.000 0.935 127 G N -0.543 108.353 108.800 0.161 0.000 2.143 127 G HA2 -0.307 3.654 3.960 0.000 0.000 0.249 127 G HA3 -0.307 3.654 3.960 0.000 0.000 0.249 127 G C 0.514 175.438 174.900 0.040 0.000 0.981 127 G CA 0.557 45.727 45.100 0.117 0.000 0.665 127 G HN 0.515 nan 8.290 nan 0.000 0.528 128 K N 0.088 120.510 120.400 0.037 0.000 2.440 128 K HA 0.361 4.681 4.320 0.000 0.000 0.206 128 K C 2.012 178.622 176.600 0.017 0.000 1.025 128 K CA 0.316 56.613 56.287 0.017 0.000 1.135 128 K CB 0.627 33.133 32.500 0.010 0.000 0.856 128 K HN 0.259 nan 8.250 nan 0.000 0.502 129 G N 0.187 109.000 108.800 0.022 0.000 2.920 129 G HA2 0.092 4.052 3.960 0.000 0.000 0.208 129 G HA3 0.092 4.052 3.960 0.000 0.000 0.208 129 G C 1.069 175.974 174.900 0.008 0.000 1.159 129 G CA 0.482 45.591 45.100 0.015 0.000 0.784 129 G HN 0.398 nan 8.290 nan 0.000 0.535 130 G N 0.909 109.713 108.800 0.006 0.000 2.550 130 G HA2 -0.368 3.592 3.960 0.000 0.000 0.233 130 G HA3 -0.368 3.592 3.960 0.000 0.000 0.233 130 G C 0.733 175.633 174.900 0.001 0.000 1.170 130 G CA 0.447 45.548 45.100 0.002 0.000 0.693 130 G HN 1.013 nan 8.290 nan 0.000 0.512 131 N N 1.617 120.317 118.700 -0.000 0.000 2.399 131 N HA 0.247 4.987 4.740 0.000 0.000 0.250 131 N C 0.971 176.477 175.510 -0.006 0.000 1.272 131 N CA 0.539 53.587 53.050 -0.004 0.000 0.928 131 N CB 0.734 39.218 38.487 -0.005 0.000 1.158 131 N HN 0.544 nan 8.380 nan 0.000 0.463 132 E N -0.261 119.934 120.200 -0.008 0.000 2.097 132 E HA -0.302 4.048 4.350 0.000 0.000 0.196 132 E C 0.953 177.540 176.600 -0.021 0.000 1.000 132 E CA 1.398 57.791 56.400 -0.011 0.000 0.804 132 E CB 0.056 29.750 29.700 -0.011 0.000 0.740 132 E HN 0.730 nan 8.360 nan 0.000 0.454 133 E N 0.209 120.392 120.200 -0.028 0.000 2.153 133 E HA -0.152 4.198 4.350 0.000 0.000 0.194 133 E C 1.928 178.488 176.600 -0.067 0.000 0.988 133 E CA 1.224 57.594 56.400 -0.050 0.000 0.811 133 E CB -0.344 29.330 29.700 -0.043 0.000 0.746 133 E HN 0.095 nan 8.360 nan 0.000 0.466 134 S N -0.882 114.798 115.700 -0.034 0.000 2.370 134 S HA -0.192 4.278 4.470 0.000 0.000 0.226 134 S C 1.974 176.579 174.600 0.009 0.000 1.033 134 S CA 2.102 60.294 58.200 -0.014 0.000 1.011 134 S CB -0.765 62.444 63.200 0.015 0.000 0.852 134 S HN 0.622 nan 8.310 nan 0.000 0.457 135 T N -1.771 112.786 114.554 0.006 0.000 3.163 135 T HA 0.171 4.521 4.350 0.000 0.000 0.260 135 T C 1.318 176.040 174.700 0.037 0.000 1.156 135 T CA 0.682 62.798 62.100 0.027 0.000 1.072 135 T CB -0.116 68.758 68.868 0.010 0.000 0.937 135 T HN 0.459 nan 8.240 nan 0.000 0.528 136 K N 0.743 121.118 120.400 -0.042 0.000 2.286 136 K HA 0.150 4.470 4.320 0.000 0.000 0.203 136 K C 2.124 178.523 176.600 -0.336 0.000 1.078 136 K CA 0.988 57.229 56.287 -0.077 0.000 0.957 136 K CB 0.518 32.950 32.500 -0.115 0.000 1.018 136 K HN 0.441 nan 8.250 nan 0.000 0.484 137 T N -3.518 110.725 114.554 -0.519 0.000 3.058 137 T HA 0.245 4.595 4.350 0.000 0.000 0.278 137 T C 1.207 175.450 174.700 -0.761 0.000 0.974 137 T CA 0.285 61.941 62.100 -0.740 0.000 0.893 137 T CB 1.042 69.670 68.868 -0.400 0.000 1.138 137 T HN 0.281 nan 8.240 nan 0.000 0.529 138 G N 2.758 111.163 108.800 -0.659 0.000 2.153 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 138 G C 0.416 175.278 174.900 -0.063 0.000 0.994 138 G CA 0.125 45.122 45.100 -0.171 0.000 0.698 138 G HN 0.657 nan 8.290 nan 0.000 0.521 139 N N -2.225 116.413 118.700 -0.102 0.000 2.725 139 N HA -0.280 4.460 4.740 0.000 0.000 0.249 139 N C 1.412 176.904 175.510 -0.029 0.000 1.103 139 N CA 1.486 54.507 53.050 -0.048 0.000 0.707 139 N CB -1.351 37.126 38.487 -0.017 0.000 1.043 139 N HN 1.564 nan 8.380 nan 0.000 0.553 140 A N -0.116 122.662 122.820 -0.070 0.000 2.235 140 A HA 0.416 4.736 4.320 0.000 0.000 0.208 140 A C 1.590 179.186 177.584 0.021 0.000 1.172 140 A CA 1.657 53.655 52.037 -0.066 0.000 0.786 140 A CB -0.240 18.637 19.000 -0.206 0.000 0.804 140 A HN 1.168 nan 8.150 nan 0.000 0.479 141 G N -0.454 108.375 108.800 0.048 0.000 2.553 141 G HA2 -0.101 3.859 3.960 0.000 0.000 0.242 141 G HA3 -0.101 3.859 3.960 0.000 0.000 0.242 141 G C 0.419 175.481 174.900 0.270 0.000 1.277 141 G CA 0.380 45.559 45.100 0.133 0.000 0.910 141 G HN 1.744 nan 8.290 nan 0.000 0.576 142 S N -0.340 115.495 115.700 0.225 0.000 2.634 142 S HA 0.632 5.102 4.470 0.000 0.000 0.261 142 S C 0.410 175.127 174.600 0.195 0.000 1.271 142 S CA 0.251 58.567 58.200 0.193 0.000 0.985 142 S CB 1.049 64.311 63.200 0.104 0.000 0.968 142 S HN 0.846 nan 8.310 nan 0.000 0.568 143 R N 1.105 121.625 120.500 0.034 0.000 2.215 143 R HA 0.387 4.727 4.340 0.000 0.000 0.336 143 R C 0.397 176.640 176.300 -0.094 0.000 0.996 143 R CA -0.326 55.677 56.100 -0.163 0.000 0.847 143 R CB 0.549 30.726 30.300 -0.205 0.000 1.127 143 R HN 0.619 nan 8.270 nan 0.000 0.465 144 L N 1.312 122.481 121.223 -0.090 0.000 2.162 144 L HA 0.222 4.562 4.340 0.000 0.000 0.205 144 L C 0.857 177.688 176.870 -0.066 0.000 1.086 144 L CA 0.597 55.406 54.840 -0.052 0.000 0.778 144 L CB 0.033 42.066 42.059 -0.043 0.000 0.928 144 L HN 0.604 nan 8.230 nan 0.000 0.446 145 A N -1.054 121.713 122.820 -0.088 0.000 2.606 145 A HA 0.648 4.968 4.320 0.000 0.000 0.293 145 A C -1.076 176.459 177.584 -0.081 0.000 1.082 145 A CA -0.519 51.477 52.037 -0.069 0.000 0.685 145 A CB 1.336 20.305 19.000 -0.051 0.000 1.284 145 A HN 0.256 nan 8.150 nan 0.000 0.408 146 c N -1.129 117.434 118.600 -0.062 0.000 3.320 146 c HA 1.062 5.632 4.570 0.000 0.000 0.335 146 c C 0.075 174.146 174.090 -0.033 0.000 1.430 146 c CA -0.118 56.175 56.329 -0.061 0.000 1.271 146 c CB 1.187 43.636 42.510 -0.101 0.000 1.609 146 c HN 2.535 nan 8.230 nan 0.000 0.457 147 G N -0.350 108.435 108.800 -0.025 0.000 2.579 147 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 147 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 147 G C -1.783 173.105 174.900 -0.020 0.000 1.484 147 G CA -0.414 44.677 45.100 -0.015 0.000 0.813 147 G HN 1.295 nan 8.290 nan 0.000 0.515 148 V N 1.383 121.283 119.914 -0.024 0.000 2.546 148 V HA 0.313 4.433 4.120 0.000 0.000 0.284 148 V C 0.638 176.702 176.094 -0.049 0.000 1.050 148 V CA -0.394 61.882 62.300 -0.039 0.000 0.981 148 V CB 1.337 33.139 31.823 -0.034 0.000 0.990 148 V HN 0.551 nan 8.190 nan 0.000 0.474 149 I N 4.541 125.054 120.570 -0.095 0.000 2.421 149 I HA 0.375 4.545 4.170 0.000 0.000 0.291 149 I C 0.972 177.011 176.117 -0.130 0.000 1.089 149 I CA 0.580 61.791 61.300 -0.149 0.000 1.354 149 I CB 0.449 38.256 38.000 -0.321 0.000 1.413 149 I HN 0.737 nan 8.210 nan 0.000 0.513 150 G N 6.576 115.327 108.800 -0.081 0.000 2.473 150 G HA2 0.656 4.616 3.960 0.000 0.000 0.321 150 G HA3 0.656 4.616 3.960 0.000 0.000 0.321 150 G C -0.434 174.437 174.900 -0.047 0.000 1.200 150 G CA -0.816 44.249 45.100 -0.058 0.000 0.963 150 G HN 0.465 nan 8.290 nan 0.000 0.483 151 I N 1.167 121.714 120.570 -0.038 0.000 2.618 151 I HA 0.295 4.465 4.170 0.000 0.000 0.284 151 I C 0.970 177.085 176.117 -0.002 0.000 1.146 151 I CA 0.221 61.509 61.300 -0.020 0.000 1.425 151 I CB 1.036 39.026 38.000 -0.017 0.000 1.383 151 I HN 0.513 nan 8.210 nan 0.000 0.562 152 A N 6.212 129.040 122.820 0.013 0.000 2.322 152 A HA 0.502 4.822 4.320 0.000 0.000 0.327 152 A C -0.347 177.255 177.584 0.029 0.000 1.134 152 A CA -0.573 51.477 52.037 0.022 0.000 0.831 152 A CB 1.334 20.352 19.000 0.030 0.000 1.288 152 A HN 0.721 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481