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 3lyl_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLNEKVALVT GASRGIGFEV AHALASKGAT VVGTATSQAS AEKFENSXKE DATA SEQUENCE KGFKARGLVL NISDIESIQN FFAEIKAENL AIDILVNNAG ITRDNLXXRX DATA SEQUENCE SEDEWQSVIN TNLSSIFRXS KECVRGXXKK RWGRIISIGS VVGSAGNPGQ DATA SEQUENCE TNYCAAKAGV IGFSKSLAYE VASRNITVNV VAPGFIATDX TDKLTDEQKS DATA SEQUENCE FIATKIPSGQ IGEPKDIAAA VAFLASEEAK YITGQTLHVN GGXYXA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.556 174.600 -0.073 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 L N 2.760 123.946 121.223 -0.060 0.000 2.653 3 L HA 0.384 4.723 4.340 -0.002 0.000 0.231 3 L C 1.936 178.751 176.870 -0.091 0.000 1.153 3 L CA -0.034 54.752 54.840 -0.089 0.000 0.933 3 L CB -0.488 41.546 42.059 -0.042 0.000 1.175 3 L HN 0.399 nan 8.230 nan 0.000 0.473 4 N N 1.343 119.996 118.700 -0.078 0.000 2.091 4 N HA -0.247 4.492 4.740 -0.002 0.000 0.193 4 N C 1.425 176.890 175.510 -0.074 0.000 1.021 4 N CA 1.667 54.679 53.050 -0.062 0.000 0.862 4 N CB 0.236 38.693 38.487 -0.050 0.000 1.018 4 N HN 0.471 nan 8.380 nan 0.000 0.429 5 E N -0.007 120.127 120.200 -0.110 0.000 2.478 5 E HA -0.005 4.343 4.350 -0.002 0.000 0.194 5 E C -0.109 176.423 176.600 -0.114 0.000 1.045 5 E CA 0.197 56.531 56.400 -0.110 0.000 0.868 5 E CB 0.395 30.017 29.700 -0.130 0.000 0.885 5 E HN 0.239 nan 8.360 nan 0.000 0.505 6 K N 0.966 121.288 120.400 -0.129 0.000 2.154 6 K HA 0.300 4.618 4.320 -0.002 0.000 0.264 6 K C -0.063 176.524 176.600 -0.022 0.000 1.008 6 K CA -0.483 55.748 56.287 -0.093 0.000 0.937 6 K CB 1.845 34.274 32.500 -0.119 0.000 1.002 6 K HN -0.222 nan 8.250 nan 0.000 0.469 7 V N 1.332 121.259 119.914 0.022 0.000 2.409 7 V HA 0.448 4.567 4.120 -0.002 0.000 0.291 7 V C -0.234 175.901 176.094 0.068 0.000 1.020 7 V CA -0.995 61.328 62.300 0.039 0.000 0.848 7 V CB 1.418 33.266 31.823 0.042 0.000 0.990 7 V HN 0.866 nan 8.190 nan 0.000 0.430 8 A N 4.996 127.850 122.820 0.055 0.000 2.324 8 A HA 0.886 5.205 4.320 -0.002 0.000 0.330 8 A C -1.029 176.590 177.584 0.058 0.000 1.165 8 A CA -0.543 51.530 52.037 0.061 0.000 0.813 8 A CB 1.309 20.331 19.000 0.037 0.000 1.197 8 A HN 0.827 nan 8.150 nan 0.000 0.484 9 L N 3.215 124.474 121.223 0.060 0.000 2.298 9 L HA 0.665 5.003 4.340 -0.002 0.000 0.284 9 L C -1.124 175.741 176.870 -0.008 0.000 1.013 9 L CA -0.237 54.629 54.840 0.044 0.000 0.824 9 L CB 1.498 43.606 42.059 0.083 0.000 1.221 9 L HN 0.348 nan 8.230 nan 0.000 0.418 10 V N 4.095 123.975 119.914 -0.057 0.000 2.350 10 V HA 0.455 4.574 4.120 -0.002 0.000 0.285 10 V C 0.310 176.313 176.094 -0.151 0.000 1.014 10 V CA -0.384 61.860 62.300 -0.093 0.000 0.831 10 V CB 1.642 33.405 31.823 -0.101 0.000 1.000 10 V HN 0.886 nan 8.190 nan 0.000 0.433 11 T N 0.997 115.470 114.554 -0.135 0.000 2.897 11 T HA 0.523 4.872 4.350 -0.002 0.000 0.294 11 T C 0.985 175.606 174.700 -0.132 0.000 1.004 11 T CA 0.340 62.341 62.100 -0.165 0.000 1.106 11 T CB 1.323 70.096 68.868 -0.159 0.000 0.949 11 T HN 1.867 nan 8.240 nan 0.000 0.520 12 G N 1.357 110.074 108.800 -0.139 0.000 2.350 12 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.298 12 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.298 12 G C 0.684 175.531 174.900 -0.088 0.000 1.037 12 G CA -0.037 45.007 45.100 -0.095 0.000 1.074 12 G HN 1.543 nan 8.290 nan 0.000 0.511 13 A N -0.426 122.284 122.820 -0.184 0.000 2.251 13 A HA 0.542 4.861 4.320 -0.002 0.000 0.209 13 A C 2.344 179.937 177.584 0.015 0.000 1.187 13 A CA 1.611 53.528 52.037 -0.199 0.000 0.823 13 A CB -0.138 18.518 19.000 -0.573 0.000 0.846 13 A HN 0.771 nan 8.150 nan 0.000 0.486 14 S N 0.242 115.969 115.700 0.045 0.000 2.359 14 S HA -0.124 4.345 4.470 -0.002 0.000 0.223 14 S C 1.324 176.077 174.600 0.254 0.000 1.039 14 S CA 1.693 60.005 58.200 0.187 0.000 1.042 14 S CB -0.134 63.118 63.200 0.087 0.000 0.915 14 S HN 0.904 nan 8.310 nan 0.000 0.439 15 R N -1.643 118.961 120.500 0.173 0.000 2.962 15 R HA 0.603 4.941 4.340 -0.002 0.000 0.256 15 R C 0.823 177.215 176.300 0.153 0.000 1.199 15 R CA -0.417 55.754 56.100 0.117 0.000 1.012 15 R CB -0.135 30.175 30.300 0.016 0.000 1.289 15 R HN 0.246 nan 8.270 nan 0.000 0.462 16 G N 0.819 109.681 108.800 0.103 0.000 2.594 16 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.297 16 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.297 16 G C 0.877 175.854 174.900 0.128 0.000 1.273 16 G CA 0.578 45.732 45.100 0.091 0.000 0.974 16 G HN 0.644 nan 8.290 nan 0.000 0.552 17 I N 1.601 122.224 120.570 0.087 0.000 2.194 17 I HA -0.162 4.006 4.170 -0.002 0.000 0.246 17 I C 3.099 179.268 176.117 0.086 0.000 1.093 17 I CA 2.004 63.351 61.300 0.078 0.000 1.355 17 I CB -0.858 37.176 38.000 0.056 0.000 1.046 17 I HN 0.658 nan 8.210 nan 0.000 0.413 18 G N 0.583 109.434 108.800 0.084 0.000 2.446 18 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.217 18 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.217 18 G C 1.612 176.576 174.900 0.107 0.000 1.168 18 G CA 0.649 45.785 45.100 0.059 0.000 0.771 18 G HN 0.337 nan 8.290 nan 0.000 0.551 19 F N 1.452 121.445 119.950 0.071 0.000 2.113 19 F HA 0.011 4.536 4.527 -0.002 0.000 0.297 19 F C 2.728 178.626 175.800 0.162 0.000 1.103 19 F CA 1.714 59.810 58.000 0.161 0.000 1.248 19 F CB 0.094 39.198 39.000 0.173 0.000 0.999 19 F HN 0.056 nan 8.300 nan 0.000 0.475 20 E N 0.169 120.520 120.200 0.253 0.000 2.110 20 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 20 E C 2.542 179.170 176.600 0.048 0.000 0.988 20 E CA 1.284 57.765 56.400 0.135 0.000 0.804 20 E CB -0.853 28.915 29.700 0.113 0.000 0.745 20 E HN 0.331 nan 8.360 nan 0.000 0.458 21 V N 1.694 121.628 119.914 0.034 0.000 2.255 21 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 21 V C 2.484 178.554 176.094 -0.040 0.000 1.051 21 V CA 1.949 64.252 62.300 0.006 0.000 1.018 21 V CB -0.962 30.864 31.823 0.006 0.000 0.641 21 V HN 0.270 nan 8.190 nan 0.000 0.445 22 A N -0.741 122.034 122.820 -0.075 0.000 1.873 22 A HA -0.347 3.972 4.320 -0.002 0.000 0.218 22 A C 2.269 179.713 177.584 -0.233 0.000 1.193 22 A CA 2.323 54.296 52.037 -0.108 0.000 0.629 22 A CB -1.028 17.965 19.000 -0.011 0.000 0.826 22 A HN 0.705 nan 8.150 nan 0.000 0.447 23 H N 0.034 118.867 119.070 -0.395 0.000 2.352 23 H HA -0.109 4.445 4.556 -0.002 0.000 0.299 23 H C 2.346 177.475 175.328 -0.330 0.000 1.097 23 H CA 1.974 57.785 56.048 -0.395 0.000 1.311 23 H CB -0.328 29.317 29.762 -0.195 0.000 1.377 23 H HN 0.419 nan 8.280 nan 0.000 0.504 24 A N 0.976 123.801 122.820 0.007 0.000 1.902 24 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 24 A C 2.913 180.446 177.584 -0.085 0.000 1.181 24 A CA 1.335 53.380 52.037 0.013 0.000 0.623 24 A CB -0.782 18.242 19.000 0.041 0.000 0.818 24 A HN 0.407 nan 8.150 nan 0.000 0.443 25 L N -0.924 120.228 121.223 -0.117 0.000 2.072 25 L HA -0.107 4.231 4.340 -0.002 0.000 0.205 25 L C 3.093 179.834 176.870 -0.215 0.000 1.079 25 L CA 0.918 55.691 54.840 -0.113 0.000 0.752 25 L CB -0.655 41.364 42.059 -0.067 0.000 0.906 25 L HN 0.407 nan 8.230 nan 0.000 0.436 26 A N -0.272 122.307 122.820 -0.402 0.000 1.908 26 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 26 A C 2.513 179.737 177.584 -0.600 0.000 1.181 26 A CA 2.171 53.839 52.037 -0.615 0.000 0.627 26 A CB -0.752 17.547 19.000 -1.169 0.000 0.818 26 A HN 0.363 nan 8.150 nan 0.000 0.445 27 S N -0.408 114.912 115.700 -0.633 0.000 2.402 27 S HA -0.179 4.290 4.470 -0.002 0.000 0.233 27 S C 1.719 176.273 174.600 -0.078 0.000 1.030 27 S CA 1.809 59.865 58.200 -0.240 0.000 1.003 27 S CB -0.230 62.911 63.200 -0.098 0.000 0.813 27 S HN 0.649 nan 8.310 nan 0.000 0.477 28 K N -0.171 120.174 120.400 -0.091 0.000 2.444 28 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 28 K C 1.212 177.789 176.600 -0.038 0.000 1.024 28 K CA 0.477 56.743 56.287 -0.034 0.000 1.077 28 K CB 0.257 32.747 32.500 -0.017 0.000 0.833 28 K HN 0.434 nan 8.250 nan 0.000 0.517 29 G N 0.633 109.398 108.800 -0.058 0.000 2.179 29 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 29 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 29 G C 0.181 175.052 174.900 -0.048 0.000 0.990 29 G CA -0.129 44.951 45.100 -0.034 0.000 0.646 29 G HN 0.409 nan 8.290 nan 0.000 0.517 30 A N 0.397 123.173 122.820 -0.074 0.000 2.445 30 A HA 0.618 4.937 4.320 -0.002 0.000 0.242 30 A C 0.796 178.350 177.584 -0.050 0.000 1.075 30 A CA 1.235 53.237 52.037 -0.058 0.000 0.777 30 A CB 0.270 19.239 19.000 -0.052 0.000 1.013 30 A HN 0.762 nan 8.150 nan 0.000 0.493 31 T N 1.902 116.443 114.554 -0.021 0.000 2.794 31 T HA 0.436 4.784 4.350 -0.002 0.000 0.296 31 T C -0.186 174.522 174.700 0.013 0.000 0.949 31 T CA -0.036 62.064 62.100 -0.000 0.000 1.101 31 T CB 0.517 69.390 68.868 0.008 0.000 0.905 31 T HN 0.411 nan 8.240 nan 0.000 0.516 32 V N 4.772 124.705 119.914 0.033 0.000 2.409 32 V HA 0.315 4.434 4.120 -0.002 0.000 0.291 32 V C -0.001 176.183 176.094 0.148 0.000 1.020 32 V CA -0.840 61.504 62.300 0.073 0.000 0.848 32 V CB 1.778 33.642 31.823 0.069 0.000 0.990 32 V HN 0.685 nan 8.190 nan 0.000 0.430 33 V N 4.585 124.565 119.914 0.110 0.000 2.368 33 V HA 0.606 4.724 4.120 -0.002 0.000 0.266 33 V C 0.902 177.020 176.094 0.041 0.000 1.045 33 V CA -0.119 62.253 62.300 0.121 0.000 0.899 33 V CB 1.160 33.041 31.823 0.097 0.000 1.006 33 V HN 0.935 nan 8.190 nan 0.000 0.470 34 G N 3.127 111.898 108.800 -0.049 0.000 2.371 34 G HA2 0.647 4.606 3.960 -0.002 0.000 0.326 34 G HA3 0.647 4.606 3.960 -0.002 0.000 0.326 34 G C -0.122 174.558 174.900 -0.367 0.000 1.127 34 G CA -0.299 44.440 45.100 -0.601 0.000 0.885 34 G HN 0.744 nan 8.290 nan 0.000 0.477 35 T N -1.532 112.830 114.554 -0.320 0.000 2.885 35 T HA 0.816 5.165 4.350 -0.002 0.000 0.285 35 T C -0.217 174.380 174.700 -0.171 0.000 1.019 35 T CA -0.350 61.641 62.100 -0.182 0.000 1.010 35 T CB 2.039 70.766 68.868 -0.234 0.000 1.022 35 T HN 1.426 nan 8.240 nan 0.000 0.466 36 A N 1.627 124.396 122.820 -0.086 0.000 2.556 36 A HA 0.719 5.038 4.320 -0.002 0.000 0.294 36 A C 1.166 178.734 177.584 -0.027 0.000 1.091 36 A CA -0.270 51.737 52.037 -0.049 0.000 0.704 36 A CB 0.968 19.965 19.000 -0.006 0.000 1.300 36 A HN 1.162 nan 8.150 nan 0.000 0.406 37 T N -1.081 113.461 114.554 -0.020 0.000 2.821 37 T HA 0.044 4.392 4.350 -0.002 0.000 0.267 37 T C 1.046 175.750 174.700 0.005 0.000 1.046 37 T CA 1.596 63.689 62.100 -0.012 0.000 1.139 37 T CB -0.527 68.334 68.868 -0.012 0.000 0.871 37 T HN 1.627 nan 8.240 nan 0.000 0.454 38 S N -0.191 115.518 115.700 0.015 0.000 2.607 38 S HA 0.507 4.975 4.470 -0.002 0.000 0.303 38 S C 0.777 175.397 174.600 0.035 0.000 1.086 38 S CA -0.788 57.425 58.200 0.023 0.000 0.995 38 S CB 2.296 65.509 63.200 0.021 0.000 1.084 38 S HN 0.086 nan 8.310 nan 0.000 0.507 39 Q N 1.977 121.797 119.800 0.035 0.000 2.084 39 Q HA 0.048 4.387 4.340 -0.002 0.000 0.202 39 Q C 2.109 178.139 176.000 0.049 0.000 0.978 39 Q CA 2.478 58.306 55.803 0.042 0.000 0.844 39 Q CB -1.025 27.733 28.738 0.034 0.000 0.898 39 Q HN 0.956 nan 8.270 nan 0.000 0.426 40 A N -0.641 122.204 122.820 0.042 0.000 1.877 40 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 40 A C 2.356 179.977 177.584 0.062 0.000 1.186 40 A CA 1.858 53.922 52.037 0.045 0.000 0.620 40 A CB -0.859 18.160 19.000 0.033 0.000 0.822 40 A HN 0.415 nan 8.150 nan 0.000 0.443 41 S N -0.341 115.396 115.700 0.062 0.000 2.368 41 S HA -0.021 4.448 4.470 -0.002 0.000 0.225 41 S C 2.295 176.973 174.600 0.130 0.000 1.030 41 S CA 1.145 59.394 58.200 0.082 0.000 0.999 41 S CB -0.424 62.811 63.200 0.058 0.000 0.844 41 S HN 0.788 nan 8.310 nan 0.000 0.459 42 A N 1.425 124.312 122.820 0.111 0.000 1.902 42 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 42 A C 1.987 179.688 177.584 0.196 0.000 1.181 42 A CA 1.471 53.597 52.037 0.148 0.000 0.623 42 A CB -0.538 18.522 19.000 0.100 0.000 0.818 42 A HN 0.526 nan 8.150 nan 0.000 0.443 43 E N -0.576 119.703 120.200 0.131 0.000 2.110 43 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 43 E C 2.066 178.735 176.600 0.114 0.000 0.988 43 E CA 1.462 57.927 56.400 0.108 0.000 0.804 43 E CB -0.091 29.650 29.700 0.068 0.000 0.745 43 E HN 0.660 nan 8.360 nan 0.000 0.458 44 K N 0.698 121.172 120.400 0.124 0.000 2.026 44 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 44 K C 1.906 178.606 176.600 0.167 0.000 1.048 44 K CA 1.407 57.763 56.287 0.115 0.000 0.929 44 K CB -0.374 32.186 32.500 0.100 0.000 0.713 44 K HN 0.093 nan 8.250 nan 0.000 0.439 45 F N 1.837 121.855 119.950 0.114 0.000 2.069 45 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 45 F C 2.194 178.096 175.800 0.169 0.000 1.113 45 F CA 2.247 60.361 58.000 0.190 0.000 1.214 45 F CB -0.523 38.585 39.000 0.179 0.000 0.978 45 F HN 0.301 nan 8.300 nan 0.000 0.474 46 E N 0.182 120.420 120.200 0.062 0.000 2.038 46 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 46 E C 1.992 178.524 176.600 -0.112 0.000 1.000 46 E CA 1.694 58.050 56.400 -0.073 0.000 0.803 46 E CB -0.278 29.476 29.700 0.090 0.000 0.750 46 E HN 0.407 nan 8.360 nan 0.000 0.448 47 N N 0.760 119.442 118.700 -0.030 0.000 2.166 47 N HA -0.112 4.626 4.740 -0.002 0.000 0.186 47 N C 1.048 176.536 175.510 -0.036 0.000 1.019 47 N CA 0.798 53.834 53.050 -0.024 0.000 0.856 47 N CB -0.598 37.892 38.487 0.004 0.000 0.993 47 N HN 0.054 nan 8.380 nan 0.000 0.426 51 E N 2.670 122.816 120.200 -0.090 0.000 2.106 51 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 51 E C 0.847 177.355 176.600 -0.154 0.000 0.984 51 E CA 1.174 57.521 56.400 -0.089 0.000 0.806 51 E CB 0.219 29.892 29.700 -0.046 0.000 0.750 51 E HN 0.130 nan 8.360 nan 0.000 0.458 52 K N -0.603 119.658 120.400 -0.231 0.000 2.522 52 K HA 0.084 4.403 4.320 -0.002 0.000 0.194 52 K C 0.748 176.886 176.600 -0.771 0.000 1.026 52 K CA 0.433 56.452 56.287 -0.448 0.000 1.119 52 K CB 0.414 32.636 32.500 -0.463 0.000 0.856 52 K HN 0.320 nan 8.250 nan 0.000 0.513 53 G N 1.234 109.744 108.800 -0.482 0.000 2.143 53 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 53 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 53 G C -0.188 174.516 174.900 -0.328 0.000 0.991 53 G CA -0.275 44.601 45.100 -0.374 0.000 0.689 53 G HN 0.159 nan 8.290 nan 0.000 0.522 54 F N 0.324 120.214 119.950 -0.099 0.000 2.403 54 F HA 0.583 5.108 4.527 -0.002 0.000 0.326 54 F C 1.063 176.810 175.800 -0.088 0.000 1.081 54 F CA -1.300 56.634 58.000 -0.110 0.000 1.041 54 F CB 0.929 39.833 39.000 -0.161 0.000 1.234 54 F HN -0.126 nan 8.300 nan 0.000 0.503 55 K N 1.757 122.245 120.400 0.148 0.000 2.310 55 K HA 0.646 4.965 4.320 -0.002 0.000 0.290 55 K C -0.655 175.979 176.600 0.055 0.000 1.077 55 K CA -0.215 56.111 56.287 0.064 0.000 0.922 55 K CB 0.503 33.027 32.500 0.040 0.000 1.057 55 K HN 0.690 nan 8.250 nan 0.000 0.479 56 A N 3.230 126.074 122.820 0.041 0.000 2.549 56 A HA 0.677 4.996 4.320 -0.002 0.000 0.297 56 A C -1.376 176.260 177.584 0.087 0.000 1.061 56 A CA -0.813 51.257 52.037 0.056 0.000 0.690 56 A CB 1.647 20.607 19.000 -0.066 0.000 1.287 56 A HN 0.617 nan 8.150 nan 0.000 0.402 57 R N 0.653 121.259 120.500 0.177 0.000 2.561 57 R HA 0.639 4.978 4.340 -0.002 0.000 0.297 57 R C -0.206 176.276 176.300 0.304 0.000 0.969 57 R CA 0.228 56.427 56.100 0.166 0.000 0.879 57 R CB 1.871 32.220 30.300 0.082 0.000 1.178 57 R HN 1.204 nan 8.270 nan 0.000 0.445 58 G N 4.062 113.039 108.800 0.295 0.000 2.417 58 G HA2 0.611 4.570 3.960 -0.002 0.000 0.320 58 G HA3 0.611 4.570 3.960 -0.002 0.000 0.320 58 G C -1.236 173.761 174.900 0.162 0.000 1.204 58 G CA -0.433 44.862 45.100 0.324 0.000 0.923 58 G HN 0.439 nan 8.290 nan 0.000 0.466 59 L N 1.624 122.926 121.223 0.131 0.000 2.333 59 L HA 0.505 4.844 4.340 -0.002 0.000 0.263 59 L C -0.106 176.843 176.870 0.133 0.000 1.014 59 L CA -1.281 53.638 54.840 0.131 0.000 0.820 59 L CB 2.567 44.714 42.059 0.147 0.000 1.352 59 L HN 0.215 nan 8.230 nan 0.000 0.421 60 V N 2.614 122.601 119.914 0.121 0.000 2.583 60 V HA 0.372 4.491 4.120 -0.002 0.000 0.287 60 V C -0.481 175.673 176.094 0.100 0.000 1.051 60 V CA -0.258 62.091 62.300 0.082 0.000 1.010 60 V CB 1.353 33.212 31.823 0.061 0.000 0.988 60 V HN 0.419 nan 8.190 nan 0.000 0.478 61 L N 5.199 126.415 121.223 -0.012 0.000 2.614 61 L HA 0.545 4.884 4.340 -0.002 0.000 0.264 61 L C -1.065 175.741 176.870 -0.106 0.000 0.940 61 L CA -0.301 54.470 54.840 -0.115 0.000 0.903 61 L CB 1.927 43.744 42.059 -0.404 0.000 1.306 61 L HN 0.617 nan 8.230 nan 0.000 0.410 62 N N 4.752 123.411 118.700 -0.069 0.000 2.446 62 N HA 0.325 5.064 4.740 -0.002 0.000 0.265 62 N C 0.358 175.831 175.510 -0.062 0.000 0.975 62 N CA -0.269 52.746 53.050 -0.057 0.000 0.928 62 N CB 1.500 39.972 38.487 -0.025 0.000 1.160 62 N HN 0.873 nan 8.380 nan 0.000 0.495 63 I N 2.089 122.614 120.570 -0.075 0.000 3.646 63 I HA 0.010 4.179 4.170 -0.002 0.000 0.301 63 I C 0.566 176.657 176.117 -0.044 0.000 1.276 63 I CA 0.447 61.702 61.300 -0.074 0.000 1.254 63 I CB 0.237 38.181 38.000 -0.094 0.000 1.020 63 I HN 0.396 nan 8.210 nan 0.000 0.473 64 S N -0.777 114.905 115.700 -0.030 0.000 2.512 64 S HA 0.089 4.558 4.470 -0.002 0.000 0.216 64 S C 0.241 174.839 174.600 -0.004 0.000 1.006 64 S CA -0.253 57.937 58.200 -0.017 0.000 0.915 64 S CB 0.084 63.274 63.200 -0.016 0.000 0.824 64 S HN 0.384 nan 8.310 nan 0.000 0.497 65 D N 1.122 121.521 120.400 -0.002 0.000 2.412 65 D HA 0.365 5.004 4.640 -0.002 0.000 0.224 65 D C 0.963 177.275 176.300 0.020 0.000 1.093 65 D CA -0.327 53.680 54.000 0.011 0.000 0.850 65 D CB 0.295 41.102 40.800 0.012 0.000 1.046 65 D HN 0.006 nan 8.370 nan 0.000 0.507 66 I N 2.835 123.421 120.570 0.026 0.000 2.315 66 I HA -0.252 3.916 4.170 -0.002 0.000 0.251 66 I C 1.791 177.935 176.117 0.046 0.000 1.125 66 I CA 0.926 62.247 61.300 0.035 0.000 1.392 66 I CB -0.036 37.986 38.000 0.036 0.000 1.065 66 I HN 0.538 nan 8.210 nan 0.000 0.424 67 E N 0.091 120.316 120.200 0.042 0.000 2.106 67 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 67 E C 2.205 178.842 176.600 0.062 0.000 0.984 67 E CA 1.432 57.861 56.400 0.048 0.000 0.806 67 E CB -0.459 29.264 29.700 0.037 0.000 0.750 67 E HN 0.368 nan 8.360 nan 0.000 0.458 68 S N 0.659 116.391 115.700 0.054 0.000 2.368 68 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 68 S C 2.140 176.801 174.600 0.101 0.000 1.029 68 S CA 0.449 58.686 58.200 0.062 0.000 0.988 68 S CB -0.204 63.013 63.200 0.028 0.000 0.838 68 S HN 0.156 nan 8.310 nan 0.000 0.462 69 I N 1.555 122.182 120.570 0.095 0.000 2.163 69 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 69 I C 2.797 179.097 176.117 0.306 0.000 1.085 69 I CA 1.895 63.301 61.300 0.178 0.000 1.347 69 I CB -0.489 37.593 38.000 0.137 0.000 1.044 69 I HN 0.478 nan 8.210 nan 0.000 0.408 70 Q N 1.081 120.997 119.800 0.194 0.000 2.061 70 Q HA -0.299 4.040 4.340 -0.002 0.000 0.204 70 Q C 2.083 178.192 176.000 0.183 0.000 0.984 70 Q CA 2.237 58.146 55.803 0.176 0.000 0.846 70 Q CB -0.185 28.612 28.738 0.098 0.000 0.902 70 Q HN 0.382 nan 8.270 nan 0.000 0.421 71 N N -0.234 118.553 118.700 0.144 0.000 2.166 71 N HA -0.177 4.561 4.740 -0.002 0.000 0.186 71 N C 1.449 177.024 175.510 0.109 0.000 1.019 71 N CA 1.358 54.472 53.050 0.106 0.000 0.856 71 N CB -0.408 38.127 38.487 0.081 0.000 0.993 71 N HN 0.403 nan 8.380 nan 0.000 0.426 72 F N -0.148 119.798 119.950 -0.007 0.000 2.084 72 F HA -0.049 4.477 4.527 -0.002 0.000 0.296 72 F C 1.731 177.433 175.800 -0.163 0.000 1.111 72 F CA 1.295 59.224 58.000 -0.118 0.000 1.224 72 F CB -0.511 38.361 39.000 -0.213 0.000 0.991 72 F HN -0.052 nan 8.300 nan 0.000 0.471 73 F N 0.559 120.618 119.950 0.182 0.000 2.365 73 F HA -0.043 4.483 4.527 -0.002 0.000 0.300 73 F C 2.456 178.218 175.800 -0.063 0.000 1.090 73 F CA 0.957 58.983 58.000 0.044 0.000 1.408 73 F CB -1.061 38.019 39.000 0.134 0.000 1.060 73 F HN 0.107 nan 8.300 nan 0.000 0.534 74 A N -0.386 122.488 122.820 0.091 0.000 1.929 74 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 74 A C 2.085 179.636 177.584 -0.055 0.000 1.176 74 A CA 1.658 53.712 52.037 0.028 0.000 0.628 74 A CB -0.562 18.460 19.000 0.036 0.000 0.816 74 A HN 0.288 nan 8.150 nan 0.000 0.444 75 E N 0.987 121.104 120.200 -0.138 0.000 2.047 75 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 75 E C 1.836 178.299 176.600 -0.229 0.000 0.987 75 E CA 1.696 57.985 56.400 -0.184 0.000 0.799 75 E CB -0.534 29.029 29.700 -0.228 0.000 0.752 75 E HN 0.724 nan 8.360 nan 0.000 0.449 76 I N -1.300 119.049 120.570 -0.369 0.000 2.394 76 I HA -0.158 4.011 4.170 -0.002 0.000 0.251 76 I C 2.435 178.483 176.117 -0.116 0.000 1.136 76 I CA 1.393 62.523 61.300 -0.283 0.000 1.425 76 I CB -0.437 37.333 38.000 -0.384 0.000 1.079 76 I HN -0.010 nan 8.210 nan 0.000 0.425 77 K N 1.956 122.318 120.400 -0.063 0.000 2.009 77 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 77 K C 2.267 178.853 176.600 -0.023 0.000 1.049 77 K CA 1.933 58.215 56.287 -0.009 0.000 0.929 77 K CB -0.253 32.259 32.500 0.021 0.000 0.714 77 K HN 0.457 nan 8.250 nan 0.000 0.440 78 A N 0.882 123.679 122.820 -0.038 0.000 2.015 78 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 78 A C 1.457 179.019 177.584 -0.037 0.000 1.163 78 A CA 1.391 53.408 52.037 -0.032 0.000 0.646 78 A CB -0.272 18.708 19.000 -0.033 0.000 0.806 78 A HN 0.471 nan 8.150 nan 0.000 0.448 79 E N 0.007 120.174 120.200 -0.055 0.000 2.489 79 E HA -0.013 4.335 4.350 -0.002 0.000 0.193 79 E C -0.532 176.047 176.600 -0.034 0.000 1.057 79 E CA -0.110 56.261 56.400 -0.049 0.000 0.866 79 E CB -0.016 29.642 29.700 -0.069 0.000 0.916 79 E HN 0.538 nan 8.360 nan 0.000 0.500 80 N N 0.627 119.311 118.700 -0.027 0.000 2.738 80 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 80 N C -1.168 174.336 175.510 -0.011 0.000 1.047 80 N CA 0.847 53.889 53.050 -0.013 0.000 0.707 80 N CB -1.571 36.910 38.487 -0.010 0.000 0.937 80 N HN 0.230 nan 8.380 nan 0.000 0.545 81 L N -0.264 120.949 121.223 -0.017 0.000 2.324 81 L HA 0.645 4.983 4.340 -0.002 0.000 0.274 81 L C 0.437 177.320 176.870 0.021 0.000 1.012 81 L CA -0.714 54.122 54.840 -0.008 0.000 0.859 81 L CB 1.461 43.499 42.059 -0.034 0.000 1.224 81 L HN 0.232 nan 8.230 nan 0.000 0.429 82 A N 4.900 127.744 122.820 0.040 0.000 2.274 82 A HA 0.629 4.948 4.320 -0.002 0.000 0.309 82 A C -0.083 177.555 177.584 0.090 0.000 1.226 82 A CA -0.562 51.518 52.037 0.071 0.000 0.853 82 A CB 0.493 19.529 19.000 0.059 0.000 1.146 82 A HN 0.490 nan 8.150 nan 0.000 0.518 83 I N 2.945 123.594 120.570 0.131 0.000 2.452 83 I HA 0.105 4.274 4.170 -0.002 0.000 0.287 83 I C 0.148 176.354 176.117 0.148 0.000 1.079 83 I CA 0.132 61.520 61.300 0.145 0.000 1.387 83 I CB 0.522 38.643 38.000 0.202 0.000 1.404 83 I HN 0.669 nan 8.210 nan 0.000 0.522 84 D N 5.681 126.179 120.400 0.163 0.000 2.380 84 D HA 0.235 4.874 4.640 -0.002 0.000 0.212 84 D C 0.533 176.998 176.300 0.274 0.000 1.021 84 D CA 0.931 55.085 54.000 0.257 0.000 0.884 84 D CB 1.182 42.155 40.800 0.289 0.000 1.001 84 D HN 0.373 nan 8.370 nan 0.000 0.506 85 I N 1.664 122.351 120.570 0.195 0.000 2.447 85 I HA 0.216 4.385 4.170 -0.002 0.000 0.287 85 I C -1.145 175.023 176.117 0.085 0.000 1.023 85 I CA -0.914 60.465 61.300 0.132 0.000 1.083 85 I CB 2.576 40.661 38.000 0.142 0.000 1.245 85 I HN -0.220 nan 8.210 nan 0.000 0.434 86 L N 8.549 129.805 121.223 0.055 0.000 2.313 86 L HA 0.637 4.976 4.340 -0.002 0.000 0.283 86 L C -0.962 175.919 176.870 0.019 0.000 1.013 86 L CA -0.354 54.516 54.840 0.049 0.000 0.816 86 L CB 1.653 43.750 42.059 0.062 0.000 1.236 86 L HN 0.323 nan 8.230 nan 0.000 0.419 87 V N 4.798 124.716 119.914 0.006 0.000 2.326 87 V HA 0.381 4.499 4.120 -0.002 0.000 0.281 87 V C -0.244 175.836 176.094 -0.024 0.000 1.015 87 V CA -0.640 61.655 62.300 -0.009 0.000 0.823 87 V CB 1.099 32.916 31.823 -0.011 0.000 1.009 87 V HN 0.797 nan 8.190 nan 0.000 0.436 88 N N 3.790 122.475 118.700 -0.025 0.000 2.415 88 N HA 0.127 4.865 4.740 -0.002 0.000 0.250 88 N C 0.905 176.392 175.510 -0.039 0.000 1.127 88 N CA -0.229 52.796 53.050 -0.041 0.000 0.945 88 N CB 0.425 38.885 38.487 -0.046 0.000 1.196 88 N HN 0.638 nan 8.380 nan 0.000 0.499 89 N N 2.250 120.924 118.700 -0.044 0.000 2.414 89 N HA 0.100 4.839 4.740 -0.002 0.000 0.177 89 N C 0.126 175.621 175.510 -0.025 0.000 1.062 89 N CA -0.117 52.916 53.050 -0.028 0.000 0.890 89 N CB 0.252 38.722 38.487 -0.028 0.000 1.070 89 N HN 0.540 nan 8.380 nan 0.000 0.454 90 A N -0.371 122.422 122.820 -0.045 0.000 2.615 90 A HA 0.461 4.780 4.320 -0.002 0.000 0.230 90 A C 0.718 178.290 177.584 -0.020 0.000 1.062 90 A CA 0.832 52.845 52.037 -0.041 0.000 0.758 90 A CB -0.689 18.272 19.000 -0.065 0.000 0.995 90 A HN 0.609 nan 8.150 nan 0.000 0.511 91 G N -0.415 108.384 108.800 -0.001 0.000 2.352 91 G HA2 0.550 4.509 3.960 -0.002 0.000 0.303 91 G HA3 0.550 4.509 3.960 -0.002 0.000 0.303 91 G C -0.881 174.057 174.900 0.063 0.000 1.593 91 G CA -0.254 44.870 45.100 0.040 0.000 0.963 91 G HN 2.098 nan 8.290 nan 0.000 0.685 92 I N -1.698 118.922 120.570 0.084 0.000 3.191 92 I HA 0.970 5.139 4.170 -0.002 0.000 0.313 92 I C -0.132 176.004 176.117 0.032 0.000 1.193 92 I CA -0.958 60.363 61.300 0.036 0.000 0.968 92 I CB 2.553 40.554 38.000 0.001 0.000 1.262 92 I HN 0.856 nan 8.210 nan 0.000 0.456 93 T N 0.498 114.991 114.554 -0.101 0.000 2.885 93 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 93 T C -0.352 174.289 174.700 -0.097 0.000 1.019 93 T CA -0.897 61.087 62.100 -0.193 0.000 1.010 93 T CB 1.771 70.370 68.868 -0.449 0.000 1.022 93 T HN 0.705 nan 8.240 nan 0.000 0.466 94 R N 2.560 123.023 120.500 -0.061 0.000 2.629 94 R HA 0.287 4.625 4.340 -0.002 0.000 0.275 94 R C -1.346 174.944 176.300 -0.017 0.000 1.719 94 R CA -0.597 55.485 56.100 -0.029 0.000 1.472 94 R CB 0.637 30.937 30.300 -0.000 0.000 1.237 94 R HN 0.706 nan 8.270 nan 0.000 0.589 95 D N 1.465 121.840 120.400 -0.042 0.000 2.372 95 D HA 0.266 4.905 4.640 -0.002 0.000 0.243 95 D C 0.173 176.471 176.300 -0.003 0.000 1.121 95 D CA 0.449 54.433 54.000 -0.027 0.000 0.898 95 D CB 0.998 41.763 40.800 -0.057 0.000 1.202 95 D HN 0.177 nan 8.370 nan 0.000 0.428 96 N N 0.318 119.027 118.700 0.015 0.000 3.452 96 N HA 0.129 4.868 4.740 -0.002 0.000 0.231 96 N C -0.941 174.585 175.510 0.027 0.000 1.264 96 N CA -0.541 52.519 53.050 0.017 0.000 0.928 96 N CB 0.740 39.244 38.487 0.028 0.000 1.547 96 N HN 0.187 nan 8.380 nan 0.000 0.509 103 E N 0.937 121.183 120.200 0.077 0.000 2.160 103 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 103 E C 1.340 178.030 176.600 0.150 0.000 0.991 103 E CA 1.933 58.401 56.400 0.112 0.000 0.810 103 E CB -0.304 29.434 29.700 0.064 0.000 0.742 103 E HN 0.810 nan 8.360 nan 0.000 0.466 104 D N 0.783 121.243 120.400 0.099 0.000 2.097 104 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 104 D C 1.704 178.056 176.300 0.086 0.000 0.984 104 D CA 1.260 55.308 54.000 0.079 0.000 0.826 104 D CB 0.114 40.943 40.800 0.049 0.000 0.973 104 D HN 0.140 nan 8.370 nan 0.000 0.460 105 E N -0.382 119.876 120.200 0.096 0.000 2.110 105 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 105 E C 1.876 178.551 176.600 0.125 0.000 0.988 105 E CA 0.733 57.186 56.400 0.090 0.000 0.804 105 E CB -0.313 29.440 29.700 0.088 0.000 0.745 105 E HN 0.533 nan 8.360 nan 0.000 0.458 106 W N 1.840 123.146 121.300 0.010 0.000 2.380 106 W HA -0.186 4.474 4.660 -0.001 0.000 0.317 106 W C 1.760 178.286 176.519 0.012 0.000 1.196 106 W CA 1.465 58.817 57.345 0.012 0.000 1.307 106 W CB -0.169 29.295 29.460 0.007 0.000 1.157 106 W HN 0.069 nan 8.180 nan 0.000 0.483 107 Q N 0.350 120.234 119.800 0.139 0.000 2.119 107 Q HA -0.147 4.192 4.340 -0.002 0.000 0.201 107 Q C 2.425 178.383 176.000 -0.070 0.000 0.972 107 Q CA 1.887 57.706 55.803 0.027 0.000 0.847 107 Q CB -0.427 28.398 28.738 0.144 0.000 0.903 107 Q HN 0.107 nan 8.270 nan 0.000 0.433 108 S N 0.344 116.026 115.700 -0.031 0.000 2.359 108 S HA -0.155 4.314 4.470 -0.002 0.000 0.223 108 S C 2.116 176.667 174.600 -0.080 0.000 1.039 108 S CA 1.390 59.567 58.200 -0.038 0.000 1.042 108 S CB -0.244 62.949 63.200 -0.012 0.000 0.915 108 S HN 0.173 nan 8.310 nan 0.000 0.439 109 V N 2.323 122.166 119.914 -0.119 0.000 2.295 109 V HA -0.146 3.972 4.120 -0.002 0.000 0.246 109 V C 2.194 178.160 176.094 -0.213 0.000 1.049 109 V CA 1.247 63.469 62.300 -0.130 0.000 1.024 109 V CB -0.626 31.126 31.823 -0.119 0.000 0.648 109 V HN 0.425 nan 8.190 nan 0.000 0.447 110 I N 0.842 121.195 120.570 -0.363 0.000 2.286 110 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 110 I C 2.334 178.334 176.117 -0.196 0.000 1.115 110 I CA 1.885 62.972 61.300 -0.355 0.000 1.392 110 I CB -1.575 36.149 38.000 -0.460 0.000 1.065 110 I HN 0.427 nan 8.210 nan 0.000 0.418 111 N N 0.541 119.156 118.700 -0.142 0.000 2.171 111 N HA -0.126 4.612 4.740 -0.002 0.000 0.184 111 N C 1.705 177.170 175.510 -0.075 0.000 1.021 111 N CA 1.771 54.772 53.050 -0.081 0.000 0.854 111 N CB 0.026 38.484 38.487 -0.047 0.000 0.994 111 N HN 0.190 nan 8.380 nan 0.000 0.426 112 T N -0.221 114.287 114.554 -0.076 0.000 3.014 112 T HA 0.136 4.484 4.350 -0.002 0.000 0.263 112 T C 1.299 175.957 174.700 -0.070 0.000 1.078 112 T CA 0.515 62.580 62.100 -0.059 0.000 1.135 112 T CB -0.032 68.813 68.868 -0.038 0.000 0.895 112 T HN 0.285 nan 8.240 nan 0.000 0.480 113 N N 0.358 119.002 118.700 -0.093 0.000 2.432 113 N HA 0.143 4.882 4.740 -0.002 0.000 0.174 113 N C 1.434 176.853 175.510 -0.153 0.000 1.037 113 N CA 0.459 53.441 53.050 -0.114 0.000 0.892 113 N CB 0.289 38.691 38.487 -0.141 0.000 1.049 113 N HN 0.209 nan 8.380 nan 0.000 0.442 114 L N 0.323 121.447 121.223 -0.164 0.000 2.453 114 L HA 0.295 4.634 4.340 -0.002 0.000 0.190 114 L C 1.922 178.681 176.870 -0.185 0.000 1.093 114 L CA 1.278 56.007 54.840 -0.184 0.000 0.834 114 L CB -0.777 41.176 42.059 -0.176 0.000 1.090 114 L HN -0.192 nan 8.230 nan 0.000 0.489 115 S N -0.056 115.570 115.700 -0.124 0.000 2.442 115 S HA -0.152 4.316 4.470 -0.002 0.000 0.236 115 S C 2.019 176.605 174.600 -0.023 0.000 1.007 115 S CA 1.284 59.452 58.200 -0.053 0.000 0.965 115 S CB -0.499 62.688 63.200 -0.021 0.000 0.773 115 S HN 0.749 nan 8.310 nan 0.000 0.504 116 S N 1.851 117.502 115.700 -0.081 0.000 2.402 116 S HA -0.019 4.449 4.470 -0.002 0.000 0.229 116 S C 1.740 176.261 174.600 -0.132 0.000 1.021 116 S CA 0.649 58.798 58.200 -0.085 0.000 0.974 116 S CB -0.481 62.667 63.200 -0.087 0.000 0.800 116 S HN 0.386 nan 8.310 nan 0.000 0.484 117 I N 1.123 121.563 120.570 -0.217 0.000 2.315 117 I HA -0.024 4.144 4.170 -0.002 0.000 0.248 117 I C 2.290 178.188 176.117 -0.364 0.000 1.117 117 I CA 1.090 62.206 61.300 -0.306 0.000 1.404 117 I CB -1.483 36.238 38.000 -0.466 0.000 1.071 117 I HN 0.360 nan 8.210 nan 0.000 0.419 118 F N 2.531 122.128 119.950 -0.588 0.000 2.075 118 F HA -0.073 4.453 4.527 -0.001 0.000 0.297 118 F C 1.927 177.665 175.800 -0.102 0.000 1.113 118 F CA 0.827 58.626 58.000 -0.334 0.000 1.218 118 F CB -0.357 38.502 39.000 -0.235 0.000 0.984 118 F HN -0.135 nan 8.300 nan 0.000 0.472 122 K N 1.589 121.847 120.400 -0.236 0.000 2.152 122 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 122 K C 1.160 177.577 176.600 -0.304 0.000 1.048 122 K CA 1.506 57.618 56.287 -0.291 0.000 0.933 122 K CB 0.041 32.222 32.500 -0.531 0.000 0.721 122 K HN 0.258 nan 8.250 nan 0.000 0.447 123 E N -0.657 119.277 120.200 -0.443 0.000 2.442 123 E HA -0.055 4.294 4.350 -0.002 0.000 0.195 123 E C 1.607 177.940 176.600 -0.444 0.000 1.030 123 E CA 0.482 56.471 56.400 -0.685 0.000 0.869 123 E CB 0.286 28.989 29.700 -1.662 0.000 0.857 123 E HN 0.394 nan 8.360 nan 0.000 0.505 124 C N 0.060 119.241 119.300 -0.199 0.000 2.935 124 C HA 0.046 4.505 4.460 -0.002 0.000 0.308 124 C C 2.664 177.650 174.990 -0.006 0.000 1.263 124 C CA 0.127 59.140 59.018 -0.009 0.000 1.738 124 C CB -0.573 27.222 27.740 0.093 0.000 2.237 124 C HN 0.312 nan 8.230 nan 0.000 0.600 125 V N 0.769 120.660 119.914 -0.037 0.000 2.407 125 V HA -0.169 3.950 4.120 -0.002 0.000 0.248 125 V C 2.485 178.572 176.094 -0.012 0.000 1.055 125 V CA 1.711 63.999 62.300 -0.020 0.000 1.049 125 V CB -0.800 31.008 31.823 -0.025 0.000 0.662 125 V HN 0.376 nan 8.190 nan 0.000 0.455 126 R N 1.788 122.274 120.500 -0.023 0.000 2.073 126 R HA 0.059 4.397 4.340 -0.002 0.000 0.234 126 R C 1.713 178.019 176.300 0.011 0.000 1.134 126 R CA 1.184 57.278 56.100 -0.010 0.000 0.952 126 R CB -1.252 29.036 30.300 -0.021 0.000 0.850 126 R HN 0.643 nan 8.270 nan 0.000 0.433 131 K N 1.046 121.486 120.400 0.067 0.000 2.426 131 K HA 0.219 4.538 4.320 -0.002 0.000 0.193 131 K C 0.050 176.720 176.600 0.117 0.000 1.028 131 K CA 0.432 56.770 56.287 0.085 0.000 1.047 131 K CB 0.258 32.818 32.500 0.100 0.000 0.821 131 K HN 0.197 nan 8.250 nan 0.000 0.513 132 R N -0.247 120.317 120.500 0.106 0.000 3.525 132 R HA -0.205 4.133 4.340 -0.002 0.000 0.276 132 R C -1.631 174.796 176.300 0.212 0.000 1.116 132 R CA 0.550 56.718 56.100 0.112 0.000 0.745 132 R CB -1.268 29.085 30.300 0.088 0.000 1.185 132 R HN 0.433 nan 8.270 nan 0.000 0.454 133 W N -0.879 120.419 121.300 -0.002 0.000 3.573 133 W HA 0.553 5.212 4.660 -0.002 0.000 0.306 133 W C -0.752 175.763 176.519 -0.005 0.000 1.227 133 W CA 0.329 57.671 57.345 -0.005 0.000 1.212 133 W CB 1.789 31.245 29.460 -0.006 0.000 1.331 133 W HN 0.241 nan 8.180 nan 0.000 0.524 134 G N 3.789 112.297 108.800 -0.487 0.000 2.632 134 G HA2 0.685 4.644 3.960 -0.002 0.000 0.292 134 G HA3 0.685 4.644 3.960 -0.002 0.000 0.292 134 G C -2.110 172.364 174.900 -0.709 0.000 1.465 134 G CA -1.104 43.761 45.100 -0.392 0.000 0.824 134 G HN 0.253 nan 8.290 nan 0.000 0.509 135 R N 0.300 120.555 120.500 -0.407 0.000 2.532 135 R HA 0.498 4.837 4.340 -0.002 0.000 0.297 135 R C -1.055 175.167 176.300 -0.130 0.000 0.984 135 R CA -0.703 55.211 56.100 -0.311 0.000 0.884 135 R CB 1.909 32.059 30.300 -0.249 0.000 1.182 135 R HN 0.503 nan 8.270 nan 0.000 0.442 136 I N 4.856 125.360 120.570 -0.110 0.000 2.389 136 I HA 0.476 4.645 4.170 -0.002 0.000 0.288 136 I C -0.145 175.948 176.117 -0.039 0.000 0.999 136 I CA -0.572 60.703 61.300 -0.042 0.000 1.129 136 I CB 1.438 39.434 38.000 -0.006 0.000 1.288 136 I HN 0.369 nan 8.210 nan 0.000 0.444 137 I N 5.064 125.621 120.570 -0.021 0.000 2.478 137 I HA 0.326 4.495 4.170 -0.002 0.000 0.287 137 I C -0.473 175.638 176.117 -0.010 0.000 1.042 137 I CA -0.232 61.056 61.300 -0.021 0.000 1.067 137 I CB 2.102 40.088 38.000 -0.023 0.000 1.233 137 I HN 0.429 nan 8.210 nan 0.000 0.431 138 S N 6.268 121.962 115.700 -0.010 0.000 2.454 138 S HA 0.549 5.018 4.470 -0.002 0.000 0.306 138 S C -0.198 174.386 174.600 -0.026 0.000 1.100 138 S CA -0.599 57.590 58.200 -0.017 0.000 1.087 138 S CB 1.550 64.743 63.200 -0.012 0.000 1.019 138 S HN 0.290 nan 8.310 nan 0.000 0.480 139 I N 3.848 124.404 120.570 -0.024 0.000 2.347 139 I HA 0.242 4.410 4.170 -0.002 0.000 0.294 139 I C 1.158 177.256 176.117 -0.033 0.000 1.090 139 I CA 0.220 61.511 61.300 -0.016 0.000 1.314 139 I CB -0.465 37.536 38.000 0.002 0.000 1.423 139 I HN 0.761 nan 8.210 nan 0.000 0.503 140 G N 4.616 113.388 108.800 -0.045 0.000 3.182 140 G HA2 0.492 4.451 3.960 -0.002 0.000 0.167 140 G HA3 0.492 4.451 3.960 -0.002 0.000 0.167 140 G C -0.463 174.408 174.900 -0.049 0.000 1.537 140 G CA -0.169 44.883 45.100 -0.079 0.000 1.046 140 G HN 0.559 nan 8.290 nan 0.000 0.580 141 S N -2.965 112.706 115.700 -0.049 0.000 2.578 141 S HA 0.177 4.646 4.470 -0.002 0.000 0.285 141 S C 0.512 175.138 174.600 0.044 0.000 1.126 141 S CA 0.202 58.419 58.200 0.028 0.000 0.878 141 S CB 1.248 64.482 63.200 0.056 0.000 1.091 141 S HN 1.104 nan 8.310 nan 0.000 0.450 142 V N 4.788 124.764 119.914 0.104 0.000 2.453 142 V HA -0.133 3.986 4.120 -0.002 0.000 0.252 142 V C 2.134 178.196 176.094 -0.052 0.000 1.068 142 V CA 3.031 65.382 62.300 0.084 0.000 1.070 142 V CB -0.497 31.391 31.823 0.108 0.000 0.664 142 V HN 1.159 nan 8.190 nan 0.000 0.461 143 V N -0.953 118.964 119.914 0.006 0.000 2.809 143 V HA 0.118 4.237 4.120 -0.002 0.000 0.256 143 V C 2.483 178.539 176.094 -0.064 0.000 1.080 143 V CA 1.748 64.042 62.300 -0.011 0.000 1.102 143 V CB -1.499 30.386 31.823 0.104 0.000 0.705 143 V HN 0.447 nan 8.190 nan 0.000 0.475 144 G N 0.230 108.976 108.800 -0.089 0.000 2.448 144 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.219 144 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.219 144 G C 1.575 176.415 174.900 -0.100 0.000 1.127 144 G CA 1.225 46.261 45.100 -0.107 0.000 0.766 144 G HN 0.603 nan 8.290 nan 0.000 0.552 145 S N -0.144 115.451 115.700 -0.175 0.000 2.545 145 S HA 0.349 4.818 4.470 -0.002 0.000 0.232 145 S C 2.457 176.797 174.600 -0.434 0.000 1.070 145 S CA 0.494 58.525 58.200 -0.282 0.000 0.923 145 S CB 0.292 63.261 63.200 -0.386 0.000 0.806 145 S HN 0.471 nan 8.310 nan 0.000 0.506 146 A N 1.168 123.672 122.820 -0.528 0.000 2.081 146 A HA 0.560 4.878 4.320 -0.002 0.000 0.214 146 A C 1.262 178.782 177.584 -0.107 0.000 1.158 146 A CA 0.714 52.546 52.037 -0.342 0.000 0.724 146 A CB -0.879 17.944 19.000 -0.295 0.000 0.826 146 A HN 0.899 nan 8.150 nan 0.000 0.463 147 G N -0.990 107.761 108.800 -0.082 0.000 2.785 147 G HA2 0.039 3.998 3.960 -0.002 0.000 0.685 147 G HA3 0.039 3.998 3.960 -0.002 0.000 0.685 147 G C -0.725 174.180 174.900 0.008 0.000 1.480 147 G CA 0.030 45.121 45.100 -0.015 0.000 0.915 147 G HN 1.197 nan 8.290 nan 0.000 0.576 148 N N 0.371 119.090 118.700 0.032 0.000 2.718 148 N HA 0.536 5.275 4.740 -0.002 0.000 0.260 148 N C -2.710 172.823 175.510 0.039 0.000 1.089 148 N CA -0.845 52.229 53.050 0.040 0.000 1.021 148 N CB 2.241 40.756 38.487 0.047 0.000 1.618 148 N HN 0.497 nan 8.380 nan 0.000 0.554 149 P HA 0.252 nan 4.420 nan 0.000 0.268 149 P C 0.666 177.973 177.300 0.012 0.000 1.205 149 P CA 0.649 63.761 63.100 0.020 0.000 0.771 149 P CB 0.607 32.311 31.700 0.006 0.000 0.858 150 G N 2.082 110.894 108.800 0.020 0.000 2.157 150 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.239 150 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.239 150 G C 0.310 175.229 174.900 0.031 0.000 0.982 150 G CA -0.132 44.977 45.100 0.014 0.000 0.650 150 G HN 0.604 nan 8.290 nan 0.000 0.527 151 Q N 0.072 119.908 119.800 0.060 0.000 2.088 151 Q HA 0.152 4.491 4.340 -0.002 0.000 0.270 151 Q C 1.865 177.943 176.000 0.129 0.000 0.854 151 Q CA 0.554 56.415 55.803 0.096 0.000 1.104 151 Q CB 0.525 29.330 28.738 0.111 0.000 1.251 151 Q HN 0.592 nan 8.270 nan 0.000 0.436 152 T N -0.927 113.709 114.554 0.137 0.000 2.737 152 T HA -0.244 4.104 4.350 -0.002 0.000 0.269 152 T C 1.650 176.482 174.700 0.220 0.000 1.040 152 T CA 1.994 64.204 62.100 0.184 0.000 1.142 152 T CB -0.303 68.691 68.868 0.210 0.000 0.861 152 T HN 0.379 nan 8.240 nan 0.000 0.456 153 N N 1.093 119.911 118.700 0.196 0.000 2.058 153 N HA -0.166 4.573 4.740 -0.002 0.000 0.191 153 N C 1.747 177.186 175.510 -0.118 0.000 1.037 153 N CA 1.676 54.676 53.050 -0.083 0.000 0.848 153 N CB -1.270 37.171 38.487 -0.076 0.000 1.021 153 N HN 0.533 nan 8.380 nan 0.000 0.422 154 Y N 0.899 121.132 120.300 -0.112 0.000 2.200 154 Y HA -0.056 4.493 4.550 -0.002 0.000 0.290 154 Y C 2.378 178.230 175.900 -0.080 0.000 1.137 154 Y CA 0.833 58.872 58.100 -0.102 0.000 1.163 154 Y CB -0.513 37.911 38.460 -0.060 0.000 0.988 154 Y HN 0.188 nan 8.280 nan 0.000 0.518 155 C N -0.139 119.174 119.300 0.021 0.000 2.432 155 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 155 C C 3.040 177.981 174.990 -0.082 0.000 1.249 155 C CA 1.105 60.096 59.018 -0.044 0.000 1.725 155 C CB -1.718 26.037 27.740 0.026 0.000 2.028 155 C HN 0.703 nan 8.230 nan 0.000 0.477 156 A N 0.728 123.518 122.820 -0.050 0.000 1.883 156 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 156 A C 2.372 179.874 177.584 -0.137 0.000 1.186 156 A CA 2.355 54.362 52.037 -0.050 0.000 0.624 156 A CB -0.992 18.017 19.000 0.014 0.000 0.822 156 A HN 0.593 nan 8.150 nan 0.000 0.444 157 A N -0.547 122.133 122.820 -0.234 0.000 1.877 157 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 157 A C 2.089 179.530 177.584 -0.239 0.000 1.186 157 A CA 1.795 53.680 52.037 -0.254 0.000 0.620 157 A CB -0.345 18.477 19.000 -0.297 0.000 0.822 157 A HN 0.349 nan 8.150 nan 0.000 0.443 158 K N -0.027 120.183 120.400 -0.317 0.000 2.097 158 K HA 0.030 4.349 4.320 -0.002 0.000 0.205 158 K C 2.203 178.710 176.600 -0.155 0.000 1.050 158 K CA 1.246 57.362 56.287 -0.285 0.000 0.938 158 K CB -0.777 31.481 32.500 -0.403 0.000 0.718 158 K HN 0.453 nan 8.250 nan 0.000 0.442 159 A N 1.070 123.819 122.820 -0.119 0.000 1.898 159 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 159 A C 2.487 180.053 177.584 -0.030 0.000 1.181 159 A CA 1.905 53.908 52.037 -0.056 0.000 0.620 159 A CB -1.078 17.902 19.000 -0.034 0.000 0.819 159 A HN 0.356 nan 8.150 nan 0.000 0.442 160 G N -0.443 108.331 108.800 -0.043 0.000 2.442 160 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 160 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 160 G C 1.483 176.394 174.900 0.018 0.000 1.141 160 G CA 1.256 46.349 45.100 -0.012 0.000 0.763 160 G HN 0.318 nan 8.290 nan 0.000 0.554 161 V N 1.039 120.935 119.914 -0.031 0.000 2.343 161 V HA -0.167 3.951 4.120 -0.002 0.000 0.247 161 V C 2.780 178.921 176.094 0.079 0.000 1.051 161 V CA 1.619 63.919 62.300 -0.002 0.000 1.036 161 V CB -0.328 31.452 31.823 -0.071 0.000 0.654 161 V HN 0.422 nan 8.190 nan 0.000 0.451 162 I N 0.557 121.146 120.570 0.031 0.000 2.252 162 I HA -0.134 4.035 4.170 -0.002 0.000 0.245 162 I C 2.607 178.762 176.117 0.063 0.000 1.102 162 I CA 1.624 62.946 61.300 0.036 0.000 1.385 162 I CB -0.938 37.069 38.000 0.011 0.000 1.064 162 I HN 0.390 nan 8.210 nan 0.000 0.414 163 G N 0.679 109.522 108.800 0.072 0.000 2.418 163 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.217 163 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.217 163 G C 1.649 176.609 174.900 0.100 0.000 1.158 163 G CA 0.585 45.730 45.100 0.075 0.000 0.771 163 G HN 0.368 nan 8.290 nan 0.000 0.545 164 F N 2.085 122.034 119.950 -0.001 0.000 2.134 164 F HA -0.097 4.428 4.527 -0.003 0.000 0.299 164 F C 2.843 178.651 175.800 0.014 0.000 1.097 164 F CA 1.956 59.962 58.000 0.010 0.000 1.264 164 F CB -0.052 38.953 39.000 0.010 0.000 1.001 164 F HN 0.153 nan 8.300 nan 0.000 0.479 165 S N 0.192 115.962 115.700 0.118 0.000 2.371 165 S HA -0.130 4.339 4.470 -0.002 0.000 0.224 165 S C 1.844 176.385 174.600 -0.098 0.000 1.029 165 S CA 1.060 59.263 58.200 0.005 0.000 0.978 165 S CB -0.242 63.001 63.200 0.071 0.000 0.833 165 S HN 0.341 nan 8.310 nan 0.000 0.466 166 K N 1.239 121.607 120.400 -0.052 0.000 2.009 166 K HA -0.103 4.216 4.320 -0.002 0.000 0.210 166 K C 2.573 179.166 176.600 -0.011 0.000 1.049 166 K CA 1.538 57.789 56.287 -0.061 0.000 0.929 166 K CB -0.430 32.079 32.500 0.016 0.000 0.714 166 K HN 0.257 nan 8.250 nan 0.000 0.440 167 S N 1.047 116.756 115.700 0.016 0.000 2.359 167 S HA -0.167 4.302 4.470 -0.002 0.000 0.224 167 S C 1.957 176.540 174.600 -0.028 0.000 1.035 167 S CA 1.274 59.508 58.200 0.057 0.000 1.018 167 S CB -0.272 62.887 63.200 -0.067 0.000 0.876 167 S HN 0.258 nan 8.310 nan 0.000 0.448 168 L N 1.873 122.937 121.223 -0.264 0.000 2.083 168 L HA 0.139 4.478 4.340 -0.002 0.000 0.209 168 L C 2.509 179.287 176.870 -0.153 0.000 1.083 168 L CA 1.940 56.613 54.840 -0.280 0.000 0.752 168 L CB -1.217 40.550 42.059 -0.486 0.000 0.899 168 L HN 0.355 nan 8.230 nan 0.000 0.433 169 A N -1.194 121.520 122.820 -0.175 0.000 1.948 169 A HA -0.280 4.038 4.320 -0.002 0.000 0.220 169 A C 2.105 179.571 177.584 -0.198 0.000 1.177 169 A CA 2.143 54.051 52.037 -0.215 0.000 0.636 169 A CB -1.081 17.739 19.000 -0.301 0.000 0.815 169 A HN 0.570 nan 8.150 nan 0.000 0.449 170 Y N 0.051 120.284 120.300 -0.112 0.000 2.163 170 Y HA -0.151 4.398 4.550 -0.002 0.000 0.288 170 Y C 2.497 178.348 175.900 -0.083 0.000 1.136 170 Y CA 1.699 59.745 58.100 -0.090 0.000 1.147 170 Y CB -0.395 38.017 38.460 -0.081 0.000 0.987 170 Y HN 0.429 nan 8.280 nan 0.000 0.509 171 E N -0.429 119.818 120.200 0.078 0.000 2.110 171 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 171 E C 1.953 178.547 176.600 -0.010 0.000 0.988 171 E CA 1.805 58.215 56.400 0.016 0.000 0.804 171 E CB -0.176 29.514 29.700 -0.018 0.000 0.745 171 E HN 0.466 nan 8.360 nan 0.000 0.458 172 V N -2.920 116.971 119.914 -0.038 0.000 3.621 172 V HA 0.375 4.493 4.120 -0.002 0.000 0.285 172 V C 1.922 177.978 176.094 -0.063 0.000 1.346 172 V CA 0.565 62.834 62.300 -0.052 0.000 1.104 172 V CB 0.415 32.195 31.823 -0.071 0.000 0.913 172 V HN 0.130 nan 8.190 nan 0.000 0.432 173 A N 2.268 125.048 122.820 -0.066 0.000 1.940 173 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 173 A C 2.542 180.099 177.584 -0.045 0.000 1.176 173 A CA 2.500 54.489 52.037 -0.080 0.000 0.631 173 A CB -0.981 17.963 19.000 -0.093 0.000 0.814 173 A HN 1.043 nan 8.150 nan 0.000 0.446 174 S N -0.904 114.784 115.700 -0.020 0.000 2.442 174 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 174 S C 1.481 176.079 174.600 -0.002 0.000 1.007 174 S CA 0.922 59.121 58.200 -0.003 0.000 0.965 174 S CB -0.235 62.969 63.200 0.006 0.000 0.773 174 S HN 0.441 nan 8.310 nan 0.000 0.504 175 R N 1.524 122.015 120.500 -0.015 0.000 2.426 175 R HA 0.281 4.620 4.340 -0.002 0.000 0.263 175 R C -0.223 176.063 176.300 -0.023 0.000 0.961 175 R CA -0.068 56.028 56.100 -0.007 0.000 1.086 175 R CB -1.196 29.101 30.300 -0.004 0.000 1.186 175 R HN 0.407 nan 8.270 nan 0.000 0.537 176 N N 0.560 119.232 118.700 -0.046 0.000 2.735 176 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 176 N C -0.758 174.607 175.510 -0.241 0.000 1.083 176 N CA 0.853 53.846 53.050 -0.094 0.000 0.703 176 N CB -1.462 37.019 38.487 -0.010 0.000 1.005 176 N HN 0.342 nan 8.380 nan 0.000 0.550 177 I N 0.332 120.777 120.570 -0.209 0.000 2.378 177 I HA 0.262 4.430 4.170 -0.002 0.000 0.291 177 I C 0.779 176.751 176.117 -0.243 0.000 0.992 177 I CA -0.614 60.524 61.300 -0.269 0.000 1.154 177 I CB 1.724 39.624 38.000 -0.167 0.000 1.315 177 I HN 0.084 nan 8.210 nan 0.000 0.448 178 T N 3.297 117.676 114.554 -0.291 0.000 2.925 178 T HA 0.764 5.113 4.350 -0.002 0.000 0.285 178 T C -0.521 174.066 174.700 -0.187 0.000 1.021 178 T CA -0.699 61.262 62.100 -0.230 0.000 1.042 178 T CB 1.907 70.632 68.868 -0.237 0.000 1.037 178 T HN 0.220 nan 8.240 nan 0.000 0.481 179 V N 3.306 123.126 119.914 -0.155 0.000 2.525 179 V HA 0.598 4.717 4.120 -0.002 0.000 0.299 179 V C -0.720 175.316 176.094 -0.097 0.000 1.034 179 V CA -0.881 61.355 62.300 -0.108 0.000 0.863 179 V CB 1.422 33.185 31.823 -0.100 0.000 0.999 179 V HN 0.980 nan 8.190 nan 0.000 0.423 180 N N 2.167 120.826 118.700 -0.069 0.000 2.647 180 N HA 0.753 5.492 4.740 -0.002 0.000 0.266 180 N C -1.586 173.901 175.510 -0.038 0.000 1.373 180 N CA -0.430 52.583 53.050 -0.061 0.000 0.807 180 N CB 2.736 41.182 38.487 -0.068 0.000 1.513 180 N HN 0.355 nan 8.380 nan 0.000 0.505 181 V N 0.989 120.876 119.914 -0.045 0.000 2.638 181 V HA 0.443 4.562 4.120 -0.002 0.000 0.306 181 V C -0.396 175.657 176.094 -0.067 0.000 1.052 181 V CA -0.776 61.494 62.300 -0.050 0.000 0.885 181 V CB 2.095 33.882 31.823 -0.061 0.000 0.999 181 V HN 0.351 nan 8.190 nan 0.000 0.424 182 V N 3.639 123.522 119.914 -0.051 0.000 2.370 182 V HA 0.723 4.842 4.120 -0.002 0.000 0.283 182 V C 0.421 176.480 176.094 -0.059 0.000 1.023 182 V CA -0.383 61.889 62.300 -0.047 0.000 0.857 182 V CB 1.582 33.404 31.823 -0.002 0.000 0.985 182 V HN 0.999 nan 8.190 nan 0.000 0.443 183 A N 7.901 130.658 122.820 -0.105 0.000 2.316 183 A HA 0.790 5.109 4.320 -0.002 0.000 0.324 183 A C -2.694 174.919 177.584 0.049 0.000 1.375 183 A CA -1.694 50.304 52.037 -0.065 0.000 0.882 183 A CB 0.513 19.401 19.000 -0.185 0.000 1.152 183 A HN 0.605 nan 8.150 nan 0.000 0.512 184 P HA 0.250 nan 4.420 nan 0.000 0.271 184 P C 0.906 178.296 177.300 0.151 0.000 1.216 184 P CA 0.287 63.453 63.100 0.109 0.000 0.776 184 P CB 1.275 33.035 31.700 0.100 0.000 0.881 185 G N 1.980 110.881 108.800 0.168 0.000 3.229 185 G HA2 0.103 4.062 3.960 -0.002 0.000 0.165 185 G HA3 0.103 4.062 3.960 -0.002 0.000 0.165 185 G C -0.835 174.217 174.900 0.254 0.000 1.753 185 G CA -0.060 45.156 45.100 0.194 0.000 1.054 185 G HN 0.416 nan 8.290 nan 0.000 0.544 186 F N 1.855 121.843 119.950 0.063 0.000 2.405 186 F HA 0.469 4.994 4.527 -0.002 0.000 0.358 186 F C -0.330 175.496 175.800 0.044 0.000 1.151 186 F CA -2.174 55.857 58.000 0.051 0.000 1.161 186 F CB -0.087 38.940 39.000 0.044 0.000 1.245 186 F HN -0.125 nan 8.300 nan 0.000 0.545 187 I N 5.089 125.696 120.570 0.063 0.000 2.441 187 I HA 0.354 4.522 4.170 -0.002 0.000 0.295 187 I C 0.285 176.288 176.117 -0.188 0.000 0.994 187 I CA -1.010 60.244 61.300 -0.076 0.000 1.144 187 I CB 1.199 39.213 38.000 0.023 0.000 1.314 187 I HN 0.550 nan 8.210 nan 0.000 0.445 188 A N 4.449 127.137 122.820 -0.220 0.000 2.492 188 A HA 0.511 4.830 4.320 -0.002 0.000 0.254 188 A C 0.328 177.866 177.584 -0.077 0.000 1.091 188 A CA 0.441 52.365 52.037 -0.189 0.000 0.768 188 A CB 0.168 19.075 19.000 -0.156 0.000 1.028 188 A HN 0.835 nan 8.150 nan 0.000 0.498 189 T N 1.258 115.785 114.554 -0.045 0.000 2.718 189 T HA 0.388 4.736 4.350 -0.002 0.000 0.306 189 T C -0.813 173.891 174.700 0.007 0.000 1.485 189 T CA -0.632 61.467 62.100 -0.003 0.000 0.997 189 T CB 0.740 69.621 68.868 0.022 0.000 1.504 189 T HN 0.630 nan 8.240 nan 0.000 0.497 193 D N 2.292 122.728 120.400 0.060 0.000 2.218 193 D HA 0.008 4.647 4.640 -0.002 0.000 0.204 193 D C 1.880 178.205 176.300 0.042 0.000 0.976 193 D CA 1.087 55.111 54.000 0.039 0.000 0.853 193 D CB -0.046 40.764 40.800 0.016 0.000 0.939 193 D HN 0.582 nan 8.370 nan 0.000 0.481 194 K N 0.160 120.584 120.400 0.039 0.000 2.097 194 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 194 K C 0.977 177.597 176.600 0.033 0.000 1.049 194 K CA 0.265 56.568 56.287 0.026 0.000 0.933 194 K CB -0.096 32.412 32.500 0.013 0.000 0.717 194 K HN 0.172 nan 8.250 nan 0.000 0.442 195 L N 1.650 122.906 121.223 0.056 0.000 2.499 195 L HA -0.047 4.291 4.340 -0.002 0.000 0.281 195 L C 1.027 177.928 176.870 0.053 0.000 1.234 195 L CA 0.041 54.914 54.840 0.054 0.000 0.839 195 L CB 0.144 42.261 42.059 0.096 0.000 1.104 195 L HN 0.104 nan 8.230 nan 0.000 0.500 196 T N -0.207 114.368 114.554 0.034 0.000 2.828 196 T HA 0.008 4.357 4.350 -0.002 0.000 0.290 196 T C 0.956 175.688 174.700 0.052 0.000 1.019 196 T CA -0.611 61.508 62.100 0.032 0.000 1.031 196 T CB 0.733 69.609 68.868 0.014 0.000 1.001 196 T HN 0.630 nan 8.240 nan 0.000 0.531 197 D N 1.206 121.633 120.400 0.047 0.000 2.172 197 D HA -0.110 4.528 4.640 -0.002 0.000 0.196 197 D C 1.871 178.210 176.300 0.065 0.000 0.999 197 D CA 1.112 55.145 54.000 0.056 0.000 0.856 197 D CB 0.036 40.861 40.800 0.041 0.000 0.934 197 D HN 0.571 nan 8.370 nan 0.000 0.453 198 E N 0.642 120.872 120.200 0.050 0.000 2.046 198 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 198 E C 2.081 178.730 176.600 0.081 0.000 0.982 198 E CA 0.800 57.234 56.400 0.057 0.000 0.800 198 E CB -0.026 29.691 29.700 0.028 0.000 0.756 198 E HN 0.555 nan 8.360 nan 0.000 0.449 199 Q N 0.086 119.916 119.800 0.050 0.000 2.297 199 Q HA -0.070 4.269 4.340 -0.002 0.000 0.204 199 Q C 1.869 177.910 176.000 0.069 0.000 0.962 199 Q CA 0.798 56.628 55.803 0.045 0.000 0.879 199 Q CB -0.188 28.537 28.738 -0.021 0.000 0.947 199 Q HN 0.086 nan 8.270 nan 0.000 0.462 200 K N 0.975 121.439 120.400 0.107 0.000 2.025 200 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 200 K C 2.337 179.039 176.600 0.170 0.000 1.049 200 K CA 1.410 57.812 56.287 0.192 0.000 0.933 200 K CB -0.034 32.610 32.500 0.240 0.000 0.714 200 K HN 0.096 nan 8.250 nan 0.000 0.438 201 S N 0.869 116.651 115.700 0.137 0.000 2.368 201 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 201 S C 1.623 176.287 174.600 0.107 0.000 1.030 201 S CA 1.141 59.409 58.200 0.114 0.000 0.999 201 S CB -0.306 62.953 63.200 0.097 0.000 0.844 201 S HN 0.284 nan 8.310 nan 0.000 0.459 202 F N 2.167 122.112 119.950 -0.009 0.000 2.102 202 F HA -0.086 4.439 4.527 -0.002 0.000 0.298 202 F C 1.866 177.639 175.800 -0.045 0.000 1.105 202 F CA 1.342 59.327 58.000 -0.027 0.000 1.239 202 F CB -0.344 38.632 39.000 -0.040 0.000 0.991 202 F HN 0.121 nan 8.300 nan 0.000 0.474 203 I N 0.351 120.938 120.570 0.029 0.000 2.264 203 I HA -0.326 3.842 4.170 -0.002 0.000 0.248 203 I C 2.667 178.727 176.117 -0.094 0.000 1.111 203 I CA 1.093 62.310 61.300 -0.138 0.000 1.382 203 I CB -0.978 36.766 38.000 -0.427 0.000 1.060 203 I HN 0.265 nan 8.210 nan 0.000 0.418 204 A N 0.968 123.793 122.820 0.008 0.000 1.986 204 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 204 A C 2.385 179.943 177.584 -0.043 0.000 1.171 204 A CA 2.479 54.543 52.037 0.045 0.000 0.640 204 A CB -1.243 17.799 19.000 0.070 0.000 0.811 204 A HN 0.564 nan 8.150 nan 0.000 0.451 205 T N -2.799 111.665 114.554 -0.149 0.000 3.051 205 T HA -0.009 4.340 4.350 -0.002 0.000 0.269 205 T C 1.322 175.919 174.700 -0.170 0.000 1.127 205 T CA 1.555 63.546 62.100 -0.182 0.000 1.107 205 T CB -0.216 68.479 68.868 -0.288 0.000 0.898 205 T HN 0.514 nan 8.240 nan 0.000 0.517 206 K N 0.335 120.636 120.400 -0.164 0.000 2.372 206 K HA 0.415 4.734 4.320 -0.002 0.000 0.200 206 K C -0.221 176.363 176.600 -0.028 0.000 1.022 206 K CA 0.004 56.228 56.287 -0.106 0.000 1.125 206 K CB 0.411 32.837 32.500 -0.122 0.000 0.855 206 K HN 0.449 nan 8.250 nan 0.000 0.524 207 I N 1.285 121.851 120.570 -0.007 0.000 2.420 207 I HA 0.184 4.352 4.170 -0.002 0.000 0.282 207 I C -1.997 174.128 176.117 0.014 0.000 1.019 207 I CA -2.300 59.017 61.300 0.029 0.000 1.130 207 I CB 1.780 39.824 38.000 0.073 0.000 1.262 207 I HN -0.182 nan 8.210 nan 0.000 0.454 208 P HA -0.201 nan 4.420 nan 0.000 0.216 208 P C 1.714 179.017 177.300 0.005 0.000 1.150 208 P CA 1.273 64.373 63.100 -0.000 0.000 0.843 208 P CB 0.205 31.902 31.700 -0.004 0.000 0.787 209 S N -1.318 114.391 115.700 0.014 0.000 2.447 209 S HA 0.014 4.483 4.470 -0.002 0.000 0.233 209 S C 1.811 176.419 174.600 0.014 0.000 1.006 209 S CA 1.095 59.303 58.200 0.013 0.000 0.957 209 S CB -1.563 61.647 63.200 0.017 0.000 0.773 209 S HN 0.317 nan 8.310 nan 0.000 0.507 210 G N 0.265 109.077 108.800 0.020 0.000 2.148 210 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 210 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 210 G C -0.183 174.732 174.900 0.025 0.000 0.981 210 G CA 0.385 45.498 45.100 0.021 0.000 0.670 210 G HN 0.613 nan 8.290 nan 0.000 0.528 211 Q N -0.522 119.294 119.800 0.026 0.000 2.345 211 Q HA 0.631 4.969 4.340 -0.002 0.000 0.268 211 Q C 0.004 176.012 176.000 0.013 0.000 1.054 211 Q CA -0.874 54.936 55.803 0.012 0.000 0.835 211 Q CB 2.578 31.318 28.738 0.003 0.000 1.339 211 Q HN 0.481 nan 8.270 nan 0.000 0.447 212 I N 0.787 121.334 120.570 -0.038 0.000 2.396 212 I HA 0.391 4.559 4.170 -0.002 0.000 0.292 212 I C 0.498 176.544 176.117 -0.118 0.000 0.999 212 I CA -0.121 61.099 61.300 -0.133 0.000 1.310 212 I CB 1.013 38.806 38.000 -0.346 0.000 1.404 212 I HN 0.671 nan 8.210 nan 0.000 0.496 213 G N 5.607 114.350 108.800 -0.095 0.000 2.684 213 G HA2 0.285 4.243 3.960 -0.002 0.000 0.255 213 G HA3 0.285 4.243 3.960 -0.002 0.000 0.255 213 G C -0.825 174.032 174.900 -0.072 0.000 1.219 213 G CA -0.427 44.644 45.100 -0.049 0.000 0.901 213 G HN 0.796 nan 8.290 nan 0.000 0.548 214 E N -0.191 119.988 120.200 -0.035 0.000 2.336 214 E HA 0.413 4.762 4.350 -0.002 0.000 0.267 214 E C -2.384 174.214 176.600 -0.003 0.000 0.906 214 E CA -1.985 54.397 56.400 -0.030 0.000 0.781 214 E CB 2.376 32.062 29.700 -0.024 0.000 1.261 214 E HN 0.093 nan 8.360 nan 0.000 0.436 215 P HA -0.196 nan 4.420 nan 0.000 0.217 215 P C 0.788 178.110 177.300 0.035 0.000 1.148 215 P CA 1.421 64.539 63.100 0.031 0.000 0.828 215 P CB 0.152 31.881 31.700 0.048 0.000 0.783 216 K N -0.622 119.793 120.400 0.025 0.000 2.147 216 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 216 K C 1.633 178.249 176.600 0.028 0.000 1.049 216 K CA 1.330 57.632 56.287 0.024 0.000 0.936 216 K CB -0.472 32.034 32.500 0.010 0.000 0.722 216 K HN 0.171 nan 8.250 nan 0.000 0.446 217 D N 0.850 121.264 120.400 0.023 0.000 2.123 217 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 217 D C 1.790 178.113 176.300 0.039 0.000 0.992 217 D CA 1.063 55.080 54.000 0.027 0.000 0.833 217 D CB -0.020 40.795 40.800 0.025 0.000 0.954 217 D HN 0.106 nan 8.370 nan 0.000 0.455 218 I N 1.241 121.835 120.570 0.041 0.000 2.286 218 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 218 I C 2.560 178.706 176.117 0.049 0.000 1.104 218 I CA 0.312 61.640 61.300 0.046 0.000 1.397 218 I CB -1.484 36.544 38.000 0.046 0.000 1.072 218 I HN -0.141 nan 8.210 nan 0.000 0.417 219 A N 0.991 123.840 122.820 0.048 0.000 1.908 219 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 219 A C 2.571 180.191 177.584 0.060 0.000 1.181 219 A CA 2.155 54.221 52.037 0.049 0.000 0.627 219 A CB -0.863 18.166 19.000 0.049 0.000 0.818 219 A HN 0.399 nan 8.150 nan 0.000 0.445 220 A N -0.186 122.670 122.820 0.061 0.000 1.877 220 A HA 0.152 4.470 4.320 -0.002 0.000 0.216 220 A C 2.527 180.178 177.584 0.111 0.000 1.186 220 A CA 2.185 54.267 52.037 0.075 0.000 0.620 220 A CB -1.065 17.965 19.000 0.051 0.000 0.822 220 A HN 1.090 nan 8.150 nan 0.000 0.443 221 A N -0.616 122.262 122.820 0.097 0.000 1.902 221 A HA 0.008 4.326 4.320 -0.002 0.000 0.217 221 A C 2.240 179.916 177.584 0.154 0.000 1.181 221 A CA 1.782 53.901 52.037 0.136 0.000 0.623 221 A CB -0.940 18.115 19.000 0.091 0.000 0.818 221 A HN 0.384 nan 8.150 nan 0.000 0.443 222 V N -0.165 119.805 119.914 0.093 0.000 2.295 222 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 222 V C 3.057 179.188 176.094 0.063 0.000 1.049 222 V CA 2.045 64.382 62.300 0.061 0.000 1.024 222 V CB -1.208 30.637 31.823 0.037 0.000 0.648 222 V HN 0.614 nan 8.190 nan 0.000 0.447 223 A N -0.648 122.222 122.820 0.083 0.000 1.930 223 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 223 A C 2.088 179.738 177.584 0.110 0.000 1.175 223 A CA 1.839 53.923 52.037 0.078 0.000 0.627 223 A CB -0.656 18.390 19.000 0.076 0.000 0.815 223 A HN 0.540 nan 8.150 nan 0.000 0.443 224 F N 0.794 120.759 119.950 0.027 0.000 2.075 224 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 224 F C 1.805 177.623 175.800 0.031 0.000 1.113 224 F CA 1.771 59.789 58.000 0.030 0.000 1.218 224 F CB -0.463 38.552 39.000 0.025 0.000 0.984 224 F HN 0.127 nan 8.300 nan 0.000 0.472 225 L N 0.054 121.157 121.223 -0.200 0.000 2.191 225 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 225 L C 2.624 179.360 176.870 -0.224 0.000 1.103 225 L CA 0.949 55.608 54.840 -0.301 0.000 0.769 225 L CB -1.074 40.927 42.059 -0.096 0.000 0.908 225 L HN 0.299 nan 8.230 nan 0.000 0.438 226 A N -0.371 122.384 122.820 -0.108 0.000 2.067 226 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 226 A C 1.511 179.123 177.584 0.046 0.000 1.156 226 A CA 0.716 52.738 52.037 -0.025 0.000 0.683 226 A CB -0.359 18.661 19.000 0.033 0.000 0.808 226 A HN 0.455 nan 8.150 nan 0.000 0.455 227 S N -0.594 115.084 115.700 -0.036 0.000 2.614 227 S HA 0.254 4.722 4.470 -0.002 0.000 0.265 227 S C 0.756 175.404 174.600 0.081 0.000 1.303 227 S CA 0.307 58.529 58.200 0.037 0.000 1.000 227 S CB 1.144 64.343 63.200 -0.002 0.000 0.935 227 S HN 0.317 nan 8.310 nan 0.000 0.551 228 E N 1.140 121.440 120.200 0.165 0.000 2.153 228 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 228 E C 1.845 178.497 176.600 0.087 0.000 0.988 228 E CA 1.946 58.474 56.400 0.214 0.000 0.811 228 E CB -0.466 29.332 29.700 0.163 0.000 0.746 228 E HN 0.909 nan 8.360 nan 0.000 0.466 229 E N -0.580 119.639 120.200 0.032 0.000 2.409 229 E HA -0.092 4.257 4.350 -0.002 0.000 0.198 229 E C 1.123 177.690 176.600 -0.055 0.000 1.024 229 E CA 0.872 57.288 56.400 0.026 0.000 0.861 229 E CB -0.077 29.679 29.700 0.093 0.000 0.788 229 E HN 0.245 nan 8.360 nan 0.000 0.521 230 A N 1.972 124.659 122.820 -0.221 0.000 2.415 230 A HA 0.065 4.383 4.320 -0.002 0.000 0.248 230 A C 1.743 179.245 177.584 -0.137 0.000 1.299 230 A CA -0.140 51.705 52.037 -0.321 0.000 0.899 230 A CB -0.351 18.221 19.000 -0.713 0.000 0.997 230 A HN 0.318 nan 8.150 nan 0.000 0.506 231 K N -1.540 118.837 120.400 -0.038 0.000 2.211 231 K HA -0.185 4.133 4.320 -0.002 0.000 0.204 231 K C 0.971 177.606 176.600 0.059 0.000 1.047 231 K CA 1.474 57.757 56.287 -0.006 0.000 0.935 231 K CB -0.357 32.179 32.500 0.059 0.000 0.728 231 K HN 0.388 nan 8.250 nan 0.000 0.452 232 Y N 1.553 121.814 120.300 -0.066 0.000 2.571 232 Y HA 0.369 4.918 4.550 -0.002 0.000 0.275 232 Y C -0.230 175.639 175.900 -0.052 0.000 1.179 232 Y CA -1.298 56.772 58.100 -0.049 0.000 1.242 232 Y CB 0.316 38.765 38.460 -0.018 0.000 1.126 232 Y HN -0.074 nan 8.280 nan 0.000 0.524 233 I N 0.614 121.146 120.570 -0.063 0.000 2.382 233 I HA 0.301 4.469 4.170 -0.002 0.000 0.285 233 I C -0.101 175.923 176.117 -0.155 0.000 1.007 233 I CA -0.338 60.900 61.300 -0.104 0.000 1.142 233 I CB 1.565 39.537 38.000 -0.046 0.000 1.289 233 I HN -0.118 nan 8.210 nan 0.000 0.453 234 T N 3.374 117.812 114.554 -0.194 0.000 2.923 234 T HA 0.559 4.908 4.350 -0.002 0.000 0.311 234 T C 0.464 175.042 174.700 -0.205 0.000 1.183 234 T CA 0.375 62.355 62.100 -0.201 0.000 1.020 234 T CB 1.603 70.330 68.868 -0.235 0.000 1.165 234 T HN 0.938 nan 8.240 nan 0.000 0.482 235 G N 2.610 111.299 108.800 -0.184 0.000 2.155 235 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.257 235 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.257 235 G C -0.024 174.808 174.900 -0.113 0.000 0.983 235 G CA 0.250 45.244 45.100 -0.175 0.000 0.676 235 G HN 0.696 nan 8.290 nan 0.000 0.528 236 Q N -0.141 119.606 119.800 -0.089 0.000 2.204 236 Q HA 0.696 5.035 4.340 -0.002 0.000 0.254 236 Q C -0.242 175.730 176.000 -0.046 0.000 0.981 236 Q CA -0.171 55.601 55.803 -0.052 0.000 0.897 236 Q CB 1.544 30.260 28.738 -0.037 0.000 1.273 236 Q HN 0.192 nan 8.270 nan 0.000 0.464 237 T N 1.766 116.297 114.554 -0.038 0.000 2.809 237 T HA 0.395 4.743 4.350 -0.002 0.000 0.284 237 T C -0.806 173.820 174.700 -0.122 0.000 0.992 237 T CA -0.506 61.530 62.100 -0.106 0.000 0.957 237 T CB 0.617 69.407 68.868 -0.130 0.000 0.942 237 T HN 0.250 nan 8.240 nan 0.000 0.439 238 L N 5.216 126.364 121.223 -0.126 0.000 2.262 238 L HA 0.384 4.723 4.340 -0.002 0.000 0.288 238 L C -0.341 176.463 176.870 -0.109 0.000 1.035 238 L CA -0.399 54.412 54.840 -0.048 0.000 0.820 238 L CB 0.097 42.172 42.059 0.028 0.000 1.204 238 L HN 0.627 nan 8.230 nan 0.000 0.424 239 H N 4.865 123.984 119.070 0.081 0.000 2.690 239 H HA 0.317 4.871 4.556 -0.002 0.000 0.314 239 H C -0.727 174.647 175.328 0.078 0.000 1.069 239 H CA -0.230 55.876 56.048 0.097 0.000 1.436 239 H CB 1.488 31.339 29.762 0.148 0.000 1.462 239 H HN 0.357 nan 8.280 nan 0.000 0.511 240 V N 5.127 125.143 119.914 0.170 0.000 2.276 240 V HA 0.044 4.162 4.120 -0.002 0.000 0.268 240 V C 0.062 176.234 176.094 0.130 0.000 1.032 240 V CA -0.607 61.765 62.300 0.120 0.000 0.810 240 V CB 0.352 32.223 31.823 0.080 0.000 1.060 240 V HN 0.830 nan 8.190 nan 0.000 0.446 241 N N 1.646 120.427 118.700 0.133 0.000 2.261 241 N HA 0.189 4.928 4.740 -0.002 0.000 0.241 241 N C 0.954 176.527 175.510 0.106 0.000 1.374 241 N CA 0.217 53.350 53.050 0.137 0.000 0.802 241 N CB 0.557 39.150 38.487 0.177 0.000 1.339 241 N HN 0.608 nan 8.380 nan 0.000 0.498 242 G N -0.456 108.390 108.800 0.077 0.000 2.203 242 G HA2 0.203 4.162 3.960 -0.002 0.000 0.263 242 G HA3 0.203 4.162 3.960 -0.002 0.000 0.263 242 G C 0.781 175.707 174.900 0.043 0.000 1.012 242 G CA 0.729 45.862 45.100 0.054 0.000 0.749 242 G HN 1.496 nan 8.290 nan 0.000 0.512 247 A N 0.000 122.580 122.820 -0.400 0.000 2.254 247 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 247 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 247 A CB 0.000 19.062 19.000 0.104 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486