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 3eey_1_H DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.843 54.840 0.006 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 T N 4.229 118.789 114.554 0.009 0.000 3.012 2 T HA 0.546 4.896 4.350 -0.000 0.000 0.330 2 T C -0.572 174.142 174.700 0.025 0.000 1.321 2 T CA -0.501 61.606 62.100 0.012 0.000 1.067 2 T CB 1.559 70.426 68.868 -0.002 0.000 1.235 2 T HN 0.536 nan 8.240 nan 0.000 0.479 3 I N 2.900 123.498 120.570 0.046 0.000 2.598 3 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 3 I C 0.819 176.981 176.117 0.075 0.000 1.140 3 I CA 0.116 61.470 61.300 0.089 0.000 1.420 3 I CB 0.427 38.518 38.000 0.152 0.000 1.387 3 I HN 0.377 nan 8.210 nan 0.000 0.553 4 K N 5.540 125.993 120.400 0.088 0.000 2.126 4 K HA 0.174 4.494 4.320 -0.000 0.000 0.257 4 K C 0.116 176.778 176.600 0.103 0.000 1.007 4 K CA -0.765 55.551 56.287 0.048 0.000 0.928 4 K CB 0.497 33.022 32.500 0.042 0.000 1.013 4 K HN 0.578 nan 8.250 nan 0.000 0.473 5 N N -0.132 118.535 118.700 -0.055 0.000 2.263 5 N HA -0.047 4.693 4.740 -0.000 0.000 0.239 5 N C 0.381 176.012 175.510 0.201 0.000 1.317 5 N CA 0.069 53.067 53.050 -0.086 0.000 0.909 5 N CB 0.180 38.537 38.487 -0.216 0.000 1.171 5 N HN 0.353 nan 8.380 nan 0.000 0.492 6 S N -0.754 115.117 115.700 0.285 0.000 2.368 6 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 6 S C 1.657 176.326 174.600 0.114 0.000 1.030 6 S CA 0.789 59.115 58.200 0.210 0.000 0.999 6 S CB -0.491 62.788 63.200 0.132 0.000 0.844 6 S HN 0.534 nan 8.310 nan 0.000 0.459 7 L N 1.963 123.219 121.223 0.056 0.000 2.042 7 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 7 L C 2.259 179.115 176.870 -0.023 0.000 1.076 7 L CA 2.049 56.915 54.840 0.043 0.000 0.749 7 L CB -1.261 40.817 42.059 0.032 0.000 0.893 7 L HN 0.315 nan 8.230 nan 0.000 0.432 8 G N -1.825 106.950 108.800 -0.041 0.000 2.408 8 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 8 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 8 G C 1.471 176.395 174.900 0.039 0.000 1.150 8 G CA 0.551 45.603 45.100 -0.079 0.000 0.776 8 G HN 0.517 nan 8.290 nan 0.000 0.542 9 Q N 0.680 120.557 119.800 0.129 0.000 2.172 9 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 9 Q C 2.985 179.186 176.000 0.334 0.000 0.964 9 Q CA 1.366 57.299 55.803 0.217 0.000 0.855 9 Q CB -0.090 28.816 28.738 0.279 0.000 0.918 9 Q HN 0.653 nan 8.270 nan 0.000 0.444 10 S N -0.042 115.829 115.700 0.285 0.000 2.368 10 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 10 S C 1.654 176.443 174.600 0.315 0.000 1.030 10 S CA 1.044 59.424 58.200 0.299 0.000 0.999 10 S CB -0.644 62.700 63.200 0.239 0.000 0.844 10 S HN 0.469 nan 8.310 nan 0.000 0.459 11 H N 1.360 120.445 119.070 0.025 0.000 2.357 11 H HA -0.044 4.511 4.556 -0.000 0.000 0.301 11 H C 1.652 177.077 175.328 0.162 0.000 1.082 11 H CA 1.453 57.437 56.048 -0.107 0.000 1.342 11 H CB -0.180 29.275 29.762 -0.512 0.000 1.389 11 H HN 0.442 nan 8.280 nan 0.000 0.511 12 D N 0.341 120.882 120.400 0.234 0.000 2.117 12 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 12 D C 1.886 178.266 176.300 0.134 0.000 0.987 12 D CA 1.007 55.090 54.000 0.138 0.000 0.829 12 D CB -0.503 40.305 40.800 0.015 0.000 0.961 12 D HN 0.397 nan 8.370 nan 0.000 0.460 13 Y N 0.397 120.824 120.300 0.212 0.000 2.242 13 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 13 Y C 2.324 178.416 175.900 0.320 0.000 1.137 13 Y CA 0.343 58.594 58.100 0.252 0.000 1.181 13 Y CB 0.068 38.624 38.460 0.161 0.000 0.989 13 Y HN -0.035 nan 8.280 nan 0.000 0.527 14 I N 0.298 121.123 120.570 0.425 0.000 2.202 14 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 14 I C 2.030 178.339 176.117 0.320 0.000 1.091 14 I CA 1.584 63.099 61.300 0.359 0.000 1.368 14 I CB -1.063 37.166 38.000 0.382 0.000 1.058 14 I HN 0.177 nan 8.210 nan 0.000 0.410 15 K N 0.104 120.701 120.400 0.328 0.000 2.152 15 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 15 K C 2.140 178.830 176.600 0.150 0.000 1.048 15 K CA 1.353 57.766 56.287 0.210 0.000 0.933 15 K CB -0.146 32.491 32.500 0.228 0.000 0.721 15 K HN 0.253 nan 8.250 nan 0.000 0.447 16 M N -1.099 118.613 119.600 0.188 0.000 2.213 16 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 16 M C 1.247 177.523 176.300 -0.040 0.000 1.062 16 M CA 1.669 57.011 55.300 0.070 0.000 1.105 16 M CB 0.014 32.683 32.600 0.114 0.000 1.385 16 M HN 0.110 nan 8.290 nan 0.000 0.417 17 F N -1.544 118.455 119.950 0.083 0.000 2.602 17 F HA 0.140 4.667 4.527 -0.000 0.000 0.284 17 F C 0.691 176.518 175.800 0.044 0.000 1.111 17 F CA -0.197 57.846 58.000 0.073 0.000 1.405 17 F CB 0.528 39.588 39.000 0.100 0.000 1.121 17 F HN -0.348 nan 8.300 nan 0.000 0.603 18 V N 4.156 124.190 119.914 0.200 0.000 2.408 18 V HA 0.151 4.270 4.120 -0.000 0.000 0.267 18 V C 0.100 176.213 176.094 0.032 0.000 1.047 18 V CA -0.655 61.699 62.300 0.090 0.000 0.937 18 V CB 0.279 32.117 31.823 0.024 0.000 0.999 18 V HN 0.044 nan 8.190 nan 0.000 0.472 19 K N 4.126 124.540 120.400 0.023 0.000 2.267 19 K HA 0.597 4.916 4.320 -0.000 0.000 0.236 19 K C -0.290 176.304 176.600 -0.011 0.000 1.030 19 K CA -0.872 55.415 56.287 0.001 0.000 0.930 19 K CB 1.488 33.990 32.500 0.003 0.000 1.182 19 K HN 0.496 nan 8.250 nan 0.000 0.474 20 E N -0.196 119.995 120.200 -0.016 0.000 2.360 20 E HA 0.200 4.549 4.350 -0.000 0.000 0.269 20 E C 0.466 177.058 176.600 -0.013 0.000 1.022 20 E CA 0.464 56.851 56.400 -0.022 0.000 0.887 20 E CB 0.491 30.178 29.700 -0.022 0.000 0.990 20 E HN 0.895 nan 8.360 nan 0.000 0.426 21 G N 3.181 111.971 108.800 -0.017 0.000 2.194 21 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 21 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 21 G C 0.096 174.996 174.900 0.001 0.000 0.987 21 G CA -0.083 45.011 45.100 -0.009 0.000 0.635 21 G HN 0.539 nan 8.290 nan 0.000 0.520 22 D N 0.789 121.191 120.400 0.004 0.000 2.371 22 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 22 D C 0.440 176.757 176.300 0.029 0.000 1.218 22 D CA 0.696 54.711 54.000 0.024 0.000 0.945 22 D CB 0.781 41.599 40.800 0.031 0.000 1.137 22 D HN 0.077 nan 8.370 nan 0.000 0.464 23 T N 0.479 115.071 114.554 0.064 0.000 2.758 23 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 23 T C -0.021 174.750 174.700 0.118 0.000 0.981 23 T CA -0.697 61.464 62.100 0.102 0.000 0.965 23 T CB 0.876 69.847 68.868 0.172 0.000 0.927 23 T HN 0.232 nan 8.240 nan 0.000 0.448 24 V N 0.987 120.966 119.914 0.108 0.000 3.074 24 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 24 V C -0.852 175.333 176.094 0.151 0.000 1.117 24 V CA -0.993 61.366 62.300 0.099 0.000 1.014 24 V CB 2.038 33.880 31.823 0.030 0.000 1.057 24 V HN 0.555 nan 8.190 nan 0.000 0.438 25 V N 1.417 121.406 119.914 0.126 0.000 2.588 25 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 25 V C -1.075 175.058 176.094 0.065 0.000 1.042 25 V CA -0.198 62.197 62.300 0.158 0.000 0.877 25 V CB 1.591 33.511 31.823 0.162 0.000 0.996 25 V HN 1.051 nan 8.190 nan 0.000 0.425 26 D N 3.295 123.745 120.400 0.084 0.000 2.412 26 D HA 0.559 5.199 4.640 -0.000 0.000 0.224 26 D C 0.615 176.956 176.300 0.069 0.000 1.093 26 D CA -0.183 53.839 54.000 0.036 0.000 0.850 26 D CB 1.998 42.826 40.800 0.046 0.000 1.046 26 D HN 0.622 nan 8.370 nan 0.000 0.507 27 A N 2.973 125.714 122.820 -0.132 0.000 2.218 27 A HA 0.153 4.472 4.320 -0.000 0.000 0.209 27 A C 0.746 178.391 177.584 0.102 0.000 1.168 27 A CA 0.444 52.385 52.037 -0.160 0.000 0.804 27 A CB 0.002 18.411 19.000 -0.985 0.000 0.834 27 A HN 0.525 nan 8.150 nan 0.000 0.482 28 T N -4.634 109.964 114.554 0.073 0.000 3.135 28 T HA 0.262 4.612 4.350 -0.000 0.000 0.357 28 T C 0.477 175.227 174.700 0.083 0.000 1.112 28 T CA -0.280 61.898 62.100 0.130 0.000 1.290 28 T CB -0.201 68.766 68.868 0.164 0.000 1.018 28 T HN 0.082 nan 8.240 nan 0.000 0.527 29 C N 2.056 121.399 119.300 0.071 0.000 2.436 29 C HA 0.345 4.804 4.460 -0.000 0.000 0.277 29 C C 2.563 177.574 174.990 0.035 0.000 1.241 29 C CA 1.934 60.978 59.018 0.043 0.000 1.721 29 C CB -1.326 26.424 27.740 0.018 0.000 2.043 29 C HN 1.344 nan 8.230 nan 0.000 0.472 30 G N 0.529 109.345 108.800 0.027 0.000 2.622 30 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.307 30 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.307 30 G C 0.644 175.551 174.900 0.012 0.000 1.226 30 G CA 0.771 45.880 45.100 0.015 0.000 0.997 30 G HN 0.448 nan 8.290 nan 0.000 0.551 31 N N 2.680 121.388 118.700 0.014 0.000 2.463 31 N HA 0.233 4.973 4.740 -0.000 0.000 0.181 31 N C 1.812 177.335 175.510 0.021 0.000 1.078 31 N CA 2.069 55.128 53.050 0.014 0.000 0.902 31 N CB 0.299 38.794 38.487 0.013 0.000 0.970 31 N HN 1.989 nan 8.380 nan 0.000 0.451 32 G N 0.573 109.392 108.800 0.032 0.000 2.168 32 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.197 32 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.197 32 G C 0.887 175.825 174.900 0.064 0.000 0.997 32 G CA 0.039 45.161 45.100 0.037 0.000 0.658 32 G HN 0.249 nan 8.290 nan 0.000 0.513 33 N N 0.835 119.582 118.700 0.079 0.000 2.084 33 N HA -0.075 4.664 4.740 -0.000 0.000 0.190 33 N C 1.349 176.969 175.510 0.183 0.000 1.030 33 N CA 1.598 54.718 53.050 0.117 0.000 0.849 33 N CB -0.165 38.383 38.487 0.101 0.000 1.012 33 N HN 0.373 nan 8.380 nan 0.000 0.423 34 D N 0.264 120.767 120.400 0.173 0.000 2.183 34 D HA -0.037 4.602 4.640 -0.000 0.000 0.203 34 D C 1.771 178.180 176.300 0.182 0.000 0.969 34 D CA 0.883 55.004 54.000 0.203 0.000 0.842 34 D CB -0.371 40.522 40.800 0.155 0.000 0.957 34 D HN 0.284 nan 8.370 nan 0.000 0.484 35 T N 0.573 115.191 114.554 0.107 0.000 2.708 35 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 35 T C 2.114 176.840 174.700 0.043 0.000 1.037 35 T CA 1.494 63.625 62.100 0.051 0.000 1.146 35 T CB -0.361 68.518 68.868 0.019 0.000 0.865 35 T HN 0.170 nan 8.240 nan 0.000 0.435 36 A N 1.310 124.175 122.820 0.075 0.000 1.902 36 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 36 A C 2.039 179.682 177.584 0.098 0.000 1.181 36 A CA 1.418 53.497 52.037 0.070 0.000 0.623 36 A CB -1.000 18.049 19.000 0.082 0.000 0.818 36 A HN 0.473 nan 8.150 nan 0.000 0.443 37 F N 0.630 120.586 119.950 0.009 0.000 2.102 37 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 37 F C 1.832 177.611 175.800 -0.034 0.000 1.105 37 F CA 1.789 59.786 58.000 -0.004 0.000 1.239 37 F CB -0.439 38.539 39.000 -0.037 0.000 0.991 37 F HN 0.136 nan 8.300 nan 0.000 0.474 38 L N 0.082 121.135 121.223 -0.283 0.000 2.083 38 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 38 L C 2.832 179.559 176.870 -0.238 0.000 1.083 38 L CA 1.136 55.762 54.840 -0.357 0.000 0.752 38 L CB -1.161 40.816 42.059 -0.135 0.000 0.899 38 L HN 0.294 nan 8.230 nan 0.000 0.433 39 A N 0.069 122.806 122.820 -0.138 0.000 1.902 39 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 39 A C 2.520 180.040 177.584 -0.106 0.000 1.181 39 A CA 2.062 54.036 52.037 -0.105 0.000 0.623 39 A CB -0.688 18.271 19.000 -0.069 0.000 0.818 39 A HN 0.529 nan 8.150 nan 0.000 0.443 40 S N -0.302 115.333 115.700 -0.108 0.000 2.428 40 S HA 0.019 4.488 4.470 -0.000 0.000 0.230 40 S C 1.785 176.315 174.600 -0.115 0.000 1.014 40 S CA 1.180 59.331 58.200 -0.082 0.000 0.957 40 S CB -0.550 62.631 63.200 -0.032 0.000 0.784 40 S HN 0.445 nan 8.310 nan 0.000 0.499 41 L N 0.497 121.594 121.223 -0.210 0.000 2.240 41 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 41 L C 2.480 179.275 176.870 -0.126 0.000 1.106 41 L CA 0.604 55.324 54.840 -0.201 0.000 0.793 41 L CB -0.235 41.616 42.059 -0.346 0.000 0.927 41 L HN 0.309 nan 8.230 nan 0.000 0.446 42 V N -0.767 119.075 119.914 -0.120 0.000 3.471 42 V HA 0.275 4.395 4.120 -0.000 0.000 0.258 42 V C 1.136 177.194 176.094 -0.061 0.000 1.192 42 V CA 0.805 63.055 62.300 -0.083 0.000 1.116 42 V CB -0.036 31.734 31.823 -0.087 0.000 0.792 42 V HN 0.638 nan 8.190 nan 0.000 0.459 43 G N 0.360 109.123 108.800 -0.061 0.000 2.741 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 43 G C 0.239 175.112 174.900 -0.045 0.000 1.364 43 G CA 0.300 45.373 45.100 -0.045 0.000 0.866 43 G HN 0.360 nan 8.290 nan 0.000 0.555 44 E N 0.212 120.391 120.200 -0.036 0.000 2.107 44 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 44 E C 1.893 178.470 176.600 -0.037 0.000 0.982 44 E CA 1.105 57.484 56.400 -0.035 0.000 0.809 44 E CB -0.047 29.637 29.700 -0.027 0.000 0.756 44 E HN 0.393 nan 8.360 nan 0.000 0.459 45 N N 0.562 119.243 118.700 -0.031 0.000 2.336 45 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 45 N C 0.336 175.828 175.510 -0.030 0.000 1.113 45 N CA 0.256 53.290 53.050 -0.027 0.000 0.858 45 N CB 0.779 39.256 38.487 -0.017 0.000 0.970 45 N HN 0.024 nan 8.380 nan 0.000 0.471 46 G N 0.298 109.073 108.800 -0.042 0.000 2.511 46 G HA2 0.529 4.488 3.960 -0.000 0.000 0.316 46 G HA3 0.529 4.488 3.960 -0.000 0.000 0.316 46 G C -0.532 174.320 174.900 -0.079 0.000 1.210 46 G CA -0.252 44.819 45.100 -0.047 0.000 0.969 46 G HN 0.067 nan 8.290 nan 0.000 0.492 47 R N -0.895 119.551 120.500 -0.090 0.000 2.574 47 R HA 0.553 4.893 4.340 -0.000 0.000 0.288 47 R C -1.471 174.713 176.300 -0.193 0.000 1.004 47 R CA -0.510 55.478 56.100 -0.186 0.000 0.895 47 R CB 1.855 32.032 30.300 -0.205 0.000 1.191 47 R HN 0.356 nan 8.270 nan 0.000 0.444 48 V N 5.456 125.204 119.914 -0.277 0.000 2.409 48 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 48 V C -0.781 175.107 176.094 -0.343 0.000 1.020 48 V CA -0.620 61.562 62.300 -0.198 0.000 0.848 48 V CB 1.287 33.032 31.823 -0.131 0.000 0.990 48 V HN 0.583 nan 8.190 nan 0.000 0.430 49 F N 2.715 122.630 119.950 -0.059 0.000 2.410 49 F HA 0.728 5.255 4.527 -0.000 0.000 0.349 49 F C 0.936 176.619 175.800 -0.196 0.000 1.117 49 F CA -0.235 57.673 58.000 -0.152 0.000 1.104 49 F CB 1.769 40.739 39.000 -0.051 0.000 1.122 49 F HN 0.563 nan 8.300 nan 0.000 0.483 50 G N 3.130 111.800 108.800 -0.217 0.000 2.452 50 G HA2 0.680 4.640 3.960 -0.000 0.000 0.324 50 G HA3 0.680 4.640 3.960 -0.000 0.000 0.324 50 G C -1.808 172.835 174.900 -0.427 0.000 1.214 50 G CA -0.450 44.541 45.100 -0.181 0.000 0.947 50 G HN 0.385 nan 8.290 nan 0.000 0.478 51 F N 0.678 120.603 119.950 -0.041 0.000 2.556 51 F HA 0.563 5.090 4.527 -0.000 0.000 0.314 51 F C -0.153 175.606 175.800 -0.068 0.000 1.106 51 F CA -0.670 57.285 58.000 -0.074 0.000 0.911 51 F CB 3.041 42.003 39.000 -0.063 0.000 1.190 51 F HN 0.302 nan 8.300 nan 0.000 0.448 52 D N 1.905 122.356 120.400 0.085 0.000 2.623 52 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 52 D C 0.021 176.322 176.300 0.002 0.000 1.241 52 D CA -0.341 53.674 54.000 0.025 0.000 0.788 52 D CB 2.298 43.103 40.800 0.009 0.000 1.413 52 D HN 0.568 nan 8.370 nan 0.000 0.429 53 I N -1.438 119.119 120.570 -0.022 0.000 3.883 53 I HA 0.267 4.437 4.170 -0.000 0.000 0.326 53 I C 0.243 176.354 176.117 -0.009 0.000 1.283 53 I CA -0.064 61.225 61.300 -0.019 0.000 1.161 53 I CB 0.255 38.233 38.000 -0.037 0.000 1.012 53 I HN 0.001 nan 8.210 nan 0.000 0.421 54 Q N 1.690 121.485 119.800 -0.008 0.000 2.282 54 Q HA 0.225 4.565 4.340 -0.000 0.000 0.260 54 Q C -0.171 175.824 176.000 -0.007 0.000 0.964 54 Q CA -0.650 55.150 55.803 -0.006 0.000 0.880 54 Q CB 2.351 31.086 28.738 -0.004 0.000 1.286 54 Q HN 0.160 nan 8.270 nan 0.000 0.445 55 D N 1.529 121.925 120.400 -0.006 0.000 2.178 55 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 55 D C 1.442 177.738 176.300 -0.008 0.000 0.974 55 D CA 1.229 55.224 54.000 -0.007 0.000 0.841 55 D CB 0.341 41.139 40.800 -0.004 0.000 0.953 55 D HN 0.472 nan 8.370 nan 0.000 0.478 56 K N 0.865 121.261 120.400 -0.006 0.000 2.097 56 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 56 K C 1.968 178.564 176.600 -0.006 0.000 1.049 56 K CA 1.191 57.475 56.287 -0.005 0.000 0.933 56 K CB 0.067 32.565 32.500 -0.004 0.000 0.717 56 K HN -0.022 nan 8.250 nan 0.000 0.442 57 A N 1.277 124.093 122.820 -0.006 0.000 1.929 57 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 57 A C 1.991 179.569 177.584 -0.011 0.000 1.176 57 A CA 0.898 52.931 52.037 -0.006 0.000 0.628 57 A CB -0.333 18.666 19.000 -0.003 0.000 0.816 57 A HN 0.255 nan 8.150 nan 0.000 0.444 58 I N 0.110 120.670 120.570 -0.017 0.000 2.226 58 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 58 I C 2.901 179.003 176.117 -0.024 0.000 1.100 58 I CA 1.491 62.774 61.300 -0.028 0.000 1.374 58 I CB -1.525 36.454 38.000 -0.035 0.000 1.057 58 I HN 0.364 nan 8.210 nan 0.000 0.413 59 A N 1.064 123.874 122.820 -0.017 0.000 1.898 59 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 59 A C 2.071 179.649 177.584 -0.011 0.000 1.181 59 A CA 1.701 53.730 52.037 -0.014 0.000 0.620 59 A CB -0.635 18.359 19.000 -0.010 0.000 0.819 59 A HN 0.387 nan 8.150 nan 0.000 0.442 60 N N -0.280 118.415 118.700 -0.008 0.000 2.244 60 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 60 N C 1.645 177.153 175.510 -0.003 0.000 1.016 60 N CA 1.835 54.883 53.050 -0.004 0.000 0.866 60 N CB -0.629 37.858 38.487 -0.000 0.000 0.980 60 N HN 0.498 nan 8.380 nan 0.000 0.430 61 T N -0.200 114.350 114.554 -0.008 0.000 2.857 61 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 61 T C 1.833 176.523 174.700 -0.017 0.000 1.048 61 T CA 1.359 63.453 62.100 -0.010 0.000 1.139 61 T CB -0.425 68.433 68.868 -0.016 0.000 0.874 61 T HN 0.279 nan 8.240 nan 0.000 0.455 62 T N 1.954 116.494 114.554 -0.023 0.000 2.746 62 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 62 T C 1.933 176.623 174.700 -0.018 0.000 1.039 62 T CA 1.166 63.250 62.100 -0.026 0.000 1.142 62 T CB -0.147 68.704 68.868 -0.028 0.000 0.866 62 T HN 0.378 nan 8.240 nan 0.000 0.444 63 K N 1.036 121.428 120.400 -0.012 0.000 2.026 63 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 63 K C 2.412 179.009 176.600 -0.004 0.000 1.048 63 K CA 1.086 57.368 56.287 -0.007 0.000 0.929 63 K CB -0.012 32.486 32.500 -0.004 0.000 0.713 63 K HN 0.037 nan 8.250 nan 0.000 0.439 64 K N 0.776 121.176 120.400 -0.001 0.000 2.009 64 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 64 K C 2.196 178.797 176.600 0.003 0.000 1.049 64 K CA 1.500 57.790 56.287 0.006 0.000 0.929 64 K CB -0.336 32.171 32.500 0.012 0.000 0.714 64 K HN 0.229 nan 8.250 nan 0.000 0.440 65 L N 0.431 121.651 121.223 -0.005 0.000 2.156 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 65 L C 2.346 179.208 176.870 -0.015 0.000 1.095 65 L CA 1.117 55.949 54.840 -0.012 0.000 0.770 65 L CB -0.508 41.535 42.059 -0.026 0.000 0.914 65 L HN 0.158 nan 8.230 nan 0.000 0.439 66 T N -1.384 113.161 114.554 -0.015 0.000 2.821 66 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 66 T C 1.346 176.040 174.700 -0.009 0.000 1.046 66 T CA 1.289 63.380 62.100 -0.014 0.000 1.139 66 T CB -0.234 68.625 68.868 -0.015 0.000 0.871 66 T HN 0.247 nan 8.240 nan 0.000 0.454 67 D N 1.183 121.580 120.400 -0.004 0.000 2.178 67 D HA 0.000 4.640 4.640 -0.000 0.000 0.201 67 D C 1.436 177.737 176.300 0.001 0.000 0.980 67 D CA 0.771 54.771 54.000 -0.000 0.000 0.842 67 D CB -0.168 40.634 40.800 0.003 0.000 0.948 67 D HN 0.360 nan 8.370 nan 0.000 0.472 68 L N -0.586 120.638 121.223 0.002 0.000 2.700 68 L HA 0.224 4.564 4.340 -0.000 0.000 0.234 68 L C 0.188 177.057 176.870 -0.002 0.000 1.156 68 L CA -0.313 54.529 54.840 0.004 0.000 0.946 68 L CB -0.368 41.697 42.059 0.012 0.000 1.216 68 L HN -0.092 nan 8.230 nan 0.000 0.493 69 N N 0.921 119.617 118.700 -0.008 0.000 2.738 69 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 69 N C 0.142 175.641 175.510 -0.019 0.000 1.047 69 N CA 0.553 53.595 53.050 -0.013 0.000 0.707 69 N CB -0.924 37.557 38.487 -0.010 0.000 0.937 69 N HN 0.397 nan 8.380 nan 0.000 0.545 70 L N -0.879 120.331 121.223 -0.023 0.000 3.086 70 L HA 0.323 4.663 4.340 -0.000 0.000 0.274 70 L C 1.618 178.460 176.870 -0.045 0.000 1.184 70 L CA -0.294 54.527 54.840 -0.032 0.000 1.002 70 L CB 0.100 42.145 42.059 -0.025 0.000 1.383 70 L HN 0.257 nan 8.230 nan 0.000 0.582 71 I N 0.675 121.219 120.570 -0.042 0.000 2.614 71 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 71 I C 1.876 177.954 176.117 -0.065 0.000 1.189 71 I CA 1.515 62.783 61.300 -0.053 0.000 1.462 71 I CB -0.108 37.867 38.000 -0.042 0.000 1.092 71 I HN 0.229 nan 8.210 nan 0.000 0.442 72 D N 1.168 121.533 120.400 -0.058 0.000 2.117 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 72 D C 1.823 178.072 176.300 -0.084 0.000 0.987 72 D CA 1.158 55.121 54.000 -0.062 0.000 0.829 72 D CB -0.307 40.464 40.800 -0.048 0.000 0.961 72 D HN 0.503 nan 8.370 nan 0.000 0.460 73 R N 0.903 121.347 120.500 -0.094 0.000 2.317 73 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 73 R C 0.073 176.266 176.300 -0.177 0.000 0.914 73 R CA 0.072 56.099 56.100 -0.123 0.000 1.060 73 R CB -0.132 30.107 30.300 -0.102 0.000 1.015 73 R HN -0.037 nan 8.270 nan 0.000 0.498 74 V N 1.945 121.758 119.914 -0.167 0.000 2.417 74 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 74 V C -0.234 175.724 176.094 -0.227 0.000 1.024 74 V CA -0.585 61.593 62.300 -0.203 0.000 0.861 74 V CB 1.824 33.563 31.823 -0.140 0.000 0.985 74 V HN 0.085 nan 8.190 nan 0.000 0.436 75 T N 6.756 121.111 114.554 -0.332 0.000 2.781 75 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 75 T C -0.154 174.403 174.700 -0.238 0.000 1.001 75 T CA -0.196 61.742 62.100 -0.270 0.000 0.950 75 T CB 0.175 68.850 68.868 -0.322 0.000 0.955 75 T HN 0.349 nan 8.240 nan 0.000 0.471 76 L N 4.621 125.726 121.223 -0.196 0.000 2.290 76 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 76 L C -0.210 176.506 176.870 -0.256 0.000 1.078 76 L CA -0.611 54.097 54.840 -0.220 0.000 0.815 76 L CB 0.762 42.736 42.059 -0.143 0.000 1.162 76 L HN 0.520 nan 8.230 nan 0.000 0.435 77 I N 4.209 124.534 120.570 -0.409 0.000 2.418 77 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 77 I C 0.239 176.202 176.117 -0.257 0.000 1.008 77 I CA -0.436 60.596 61.300 -0.446 0.000 1.104 77 I CB 1.794 39.237 38.000 -0.928 0.000 1.264 77 I HN 0.468 nan 8.210 nan 0.000 0.438 78 K N 5.307 125.629 120.400 -0.130 0.000 2.187 78 K HA 0.211 4.531 4.320 -0.000 0.000 0.242 78 K C -1.197 175.407 176.600 0.007 0.000 1.179 78 K CA 0.168 56.428 56.287 -0.044 0.000 1.097 78 K CB -0.053 32.433 32.500 -0.023 0.000 1.634 78 K HN 0.540 nan 8.250 nan 0.000 0.335 79 D N 0.238 120.666 120.400 0.048 0.000 2.599 79 D HA 0.346 4.986 4.640 -0.000 0.000 0.252 79 D C -0.683 175.685 176.300 0.113 0.000 1.232 79 D CA -0.348 53.719 54.000 0.113 0.000 0.819 79 D CB 1.572 42.495 40.800 0.205 0.000 1.401 79 D HN 0.335 nan 8.370 nan 0.000 0.429 80 G N -0.382 108.438 108.800 0.034 0.000 2.491 80 G HA2 0.139 4.099 3.960 -0.000 0.000 0.242 80 G HA3 0.139 4.099 3.960 -0.000 0.000 0.242 80 G C 1.057 175.866 174.900 -0.152 0.000 1.266 80 G CA -0.046 44.990 45.100 -0.106 0.000 0.844 80 G HN 0.688 nan 8.290 nan 0.000 0.571 81 H N 0.073 119.044 119.070 -0.166 0.000 2.521 81 H HA -0.119 4.437 4.556 -0.000 0.000 0.286 81 H C 1.919 177.086 175.328 -0.269 0.000 1.034 81 H CA 0.933 56.727 56.048 -0.424 0.000 1.278 81 H CB 0.145 29.759 29.762 -0.246 0.000 1.386 81 H HN 0.631 nan 8.280 nan 0.000 0.567 82 Q N 1.670 121.564 119.800 0.157 0.000 2.364 82 Q HA -0.094 4.246 4.340 -0.000 0.000 0.207 82 Q C 0.299 176.297 176.000 -0.003 0.000 0.970 82 Q CA 0.784 56.630 55.803 0.071 0.000 0.888 82 Q CB -0.262 28.520 28.738 0.073 0.000 0.951 82 Q HN 0.464 nan 8.270 nan 0.000 0.469 83 N N 1.021 119.711 118.700 -0.016 0.000 2.273 83 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 83 N C 1.359 176.920 175.510 0.084 0.000 1.134 83 N CA 0.236 53.315 53.050 0.048 0.000 0.856 83 N CB 0.236 38.815 38.487 0.154 0.000 1.068 83 N HN 0.512 nan 8.380 nan 0.000 0.510 84 M N -0.426 119.091 119.600 -0.138 0.000 2.374 84 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 84 M C 0.985 177.318 176.300 0.054 0.000 1.067 84 M CA 1.393 56.585 55.300 -0.179 0.000 1.103 84 M CB -0.221 32.065 32.600 -0.525 0.000 1.402 84 M HN -0.181 nan 8.290 nan 0.000 0.444 85 D N 1.152 121.555 120.400 0.004 0.000 2.269 85 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 85 D C 1.338 177.615 176.300 -0.040 0.000 0.963 85 D CA 1.093 55.084 54.000 -0.015 0.000 0.864 85 D CB -0.555 40.232 40.800 -0.022 0.000 0.936 85 D HN 0.525 nan 8.370 nan 0.000 0.505 86 K N -0.862 119.497 120.400 -0.070 0.000 2.365 86 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 86 K C 0.829 177.182 176.600 -0.411 0.000 1.045 86 K CA 0.709 56.828 56.287 -0.279 0.000 0.962 86 K CB 0.000 32.227 32.500 -0.456 0.000 0.759 86 K HN 0.297 nan 8.250 nan 0.000 0.469 87 Y N -0.568 119.722 120.300 -0.017 0.000 2.430 87 Y HA 0.306 4.856 4.550 -0.000 0.000 0.254 87 Y C 0.426 176.169 175.900 -0.261 0.000 1.088 87 Y CA -0.517 57.548 58.100 -0.058 0.000 1.267 87 Y CB 0.883 39.366 38.460 0.037 0.000 1.204 87 Y HN -0.175 nan 8.280 nan 0.000 0.515 88 I N 1.151 121.634 120.570 -0.144 0.000 2.498 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 88 I C -0.418 175.640 176.117 -0.098 0.000 1.032 88 I CA -0.497 60.631 61.300 -0.286 0.000 1.073 88 I CB 1.924 39.681 38.000 -0.406 0.000 1.251 88 I HN 0.022 nan 8.210 nan 0.000 0.426 89 D N 2.459 122.832 120.400 -0.045 0.000 2.489 89 D HA 0.039 4.678 4.640 -0.000 0.000 0.231 89 D C 0.594 176.905 176.300 0.018 0.000 1.114 89 D CA 0.071 54.067 54.000 -0.007 0.000 0.842 89 D CB -0.110 40.691 40.800 0.003 0.000 1.133 89 D HN 0.502 nan 8.370 nan 0.000 0.506 90 C N 0.813 120.135 119.300 0.038 0.000 2.534 90 C HA 0.732 5.192 4.460 -0.000 0.000 0.385 90 C C -2.315 172.711 174.990 0.059 0.000 1.264 90 C CA -1.700 57.354 59.018 0.059 0.000 2.342 90 C CB 0.749 28.546 27.740 0.094 0.000 2.564 90 C HN -0.012 nan 8.230 nan 0.000 0.603 91 P HA 0.307 nan 4.420 nan 0.000 0.271 91 P C -0.018 177.331 177.300 0.082 0.000 1.216 91 P CA 0.081 63.219 63.100 0.064 0.000 0.771 91 P CB 0.423 32.157 31.700 0.057 0.000 0.864 92 V N 0.854 120.820 119.914 0.087 0.000 2.713 92 V HA 0.478 4.597 4.120 -0.000 0.000 0.307 92 V C 1.184 177.335 176.094 0.095 0.000 1.052 92 V CA -0.492 61.870 62.300 0.102 0.000 0.967 92 V CB 1.944 33.834 31.823 0.112 0.000 1.019 92 V HN 0.228 nan 8.190 nan 0.000 0.459 93 K N 2.590 123.049 120.400 0.097 0.000 2.166 93 K HA 0.553 4.873 4.320 -0.000 0.000 0.201 93 K C 0.482 177.139 176.600 0.094 0.000 1.052 93 K CA 1.248 57.597 56.287 0.104 0.000 0.969 93 K CB 0.126 32.689 32.500 0.105 0.000 0.761 93 K HN 1.237 nan 8.250 nan 0.000 0.459 94 A N -0.373 122.494 122.820 0.079 0.000 2.574 94 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 94 A C -1.616 176.002 177.584 0.055 0.000 1.062 94 A CA -0.759 51.312 52.037 0.057 0.000 0.686 94 A CB 1.795 20.833 19.000 0.063 0.000 1.285 94 A HN -0.112 nan 8.150 nan 0.000 0.403 95 V N 1.879 121.820 119.914 0.044 0.000 2.709 95 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 95 V C -0.326 175.772 176.094 0.006 0.000 1.062 95 V CA -0.312 61.993 62.300 0.008 0.000 0.901 95 V CB 1.764 33.596 31.823 0.017 0.000 1.003 95 V HN 0.914 nan 8.190 nan 0.000 0.425 96 M N 4.593 124.152 119.600 -0.068 0.000 2.227 96 M HA 0.605 5.085 4.480 -0.000 0.000 0.335 96 M C -1.553 174.658 176.300 -0.148 0.000 1.053 96 M CA -0.092 55.206 55.300 -0.004 0.000 0.973 96 M CB 1.816 34.451 32.600 0.058 0.000 1.623 96 M HN 0.491 nan 8.290 nan 0.000 0.434 97 F N 2.010 121.984 119.950 0.040 0.000 2.482 97 F HA 0.422 4.949 4.527 -0.000 0.000 0.331 97 F C 0.328 176.175 175.800 0.079 0.000 1.115 97 F CA -0.628 57.392 58.000 0.032 0.000 0.955 97 F CB 1.360 40.336 39.000 -0.040 0.000 1.136 97 F HN 0.495 nan 8.300 nan 0.000 0.452 98 N N 5.244 124.111 118.700 0.278 0.000 2.573 98 N HA 0.340 5.079 4.740 -0.000 0.000 0.262 98 N C -1.518 174.137 175.510 0.241 0.000 1.029 98 N CA -0.208 53.001 53.050 0.264 0.000 0.882 98 N CB 1.005 39.615 38.487 0.205 0.000 1.204 98 N HN 0.571 nan 8.380 nan 0.000 0.519 99 L N 2.581 123.971 121.223 0.279 0.000 2.305 99 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 99 L C 1.199 178.145 176.870 0.126 0.000 1.085 99 L CA -0.199 54.763 54.840 0.203 0.000 0.813 99 L CB 1.200 43.357 42.059 0.163 0.000 1.157 99 L HN 0.697 nan 8.230 nan 0.000 0.436 100 G N 1.992 110.802 108.800 0.017 0.000 2.302 100 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.264 100 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.264 100 G C -1.503 173.308 174.900 -0.148 0.000 1.335 100 G CA -0.588 44.408 45.100 -0.173 0.000 0.982 100 G HN 0.536 nan 8.290 nan 0.000 0.473 101 Y N -0.909 119.351 120.300 -0.067 0.000 2.480 101 Y HA 0.820 5.370 4.550 -0.000 0.000 0.323 101 Y C 0.630 176.437 175.900 -0.155 0.000 1.267 101 Y CA -1.457 56.581 58.100 -0.103 0.000 1.336 101 Y CB 0.717 39.097 38.460 -0.134 0.000 1.361 101 Y HN 0.602 nan 8.280 nan 0.000 0.518 102 L N 3.029 124.306 121.223 0.089 0.000 2.499 102 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 102 L C -1.831 175.023 176.870 -0.026 0.000 1.195 102 L CA -1.345 53.494 54.840 -0.002 0.000 0.882 102 L CB 0.420 42.465 42.059 -0.023 0.000 1.133 102 L HN 0.556 nan 8.230 nan 0.000 0.483 103 P HA -0.108 nan 4.420 nan 0.000 0.215 103 P C -0.357 176.937 177.300 -0.011 0.000 1.157 103 P CA 0.980 64.066 63.100 -0.023 0.000 0.868 103 P CB 0.230 31.915 31.700 -0.026 0.000 0.788 104 S N -1.909 113.783 115.700 -0.013 0.000 2.746 104 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 104 S C 0.088 174.688 174.600 0.000 0.000 1.172 104 S CA 0.001 58.210 58.200 0.015 0.000 1.116 104 S CB 0.239 63.455 63.200 0.027 0.000 1.057 104 S HN 0.255 nan 8.310 nan 0.000 0.483 105 G N 3.504 112.303 108.800 -0.003 0.000 4.166 105 G HA2 0.195 4.155 3.960 -0.000 0.000 0.115 105 G HA3 0.195 4.155 3.960 -0.000 0.000 0.115 105 G C -1.221 173.684 174.900 0.009 0.000 1.297 105 G CA 0.223 45.322 45.100 -0.003 0.000 1.045 105 G HN 0.730 nan 8.290 nan 0.000 0.346 106 D N -0.200 120.176 120.400 -0.041 0.000 2.753 106 D HA 0.489 5.128 4.640 -0.000 0.000 0.224 106 D C -1.489 174.715 176.300 -0.160 0.000 1.213 106 D CA -0.593 53.400 54.000 -0.011 0.000 0.833 106 D CB 1.302 42.098 40.800 -0.007 0.000 1.607 106 D HN 0.238 nan 8.370 nan 0.000 0.463 107 H N -0.259 118.684 119.070 -0.212 0.000 2.533 107 H HA 0.373 4.929 4.556 -0.000 0.000 0.281 107 H C 0.628 175.786 175.328 -0.283 0.000 1.238 107 H CA 0.132 55.916 56.048 -0.441 0.000 1.024 107 H CB 0.428 29.875 29.762 -0.526 0.000 1.604 107 H HN 0.440 nan 8.280 nan 0.000 0.531 108 S N -1.351 114.307 115.700 -0.069 0.000 3.084 108 S HA 0.172 4.642 4.470 -0.000 0.000 0.262 108 S C 0.481 175.100 174.600 0.032 0.000 1.081 108 S CA -0.317 57.880 58.200 -0.005 0.000 0.855 108 S CB 0.451 63.652 63.200 0.001 0.000 0.857 108 S HN 0.113 nan 8.310 nan 0.000 0.449 109 I N 4.173 124.758 120.570 0.025 0.000 2.363 109 I HA 0.425 4.594 4.170 -0.000 0.000 0.292 109 I C 0.036 176.205 176.117 0.086 0.000 1.075 109 I CA 0.023 61.349 61.300 0.043 0.000 1.333 109 I CB 0.715 38.728 38.000 0.022 0.000 1.415 109 I HN 0.471 nan 8.210 nan 0.000 0.502 110 S N 2.448 118.210 115.700 0.103 0.000 2.651 110 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 110 S C -0.214 174.442 174.600 0.094 0.000 1.148 110 S CA -0.992 57.285 58.200 0.128 0.000 0.837 110 S CB 1.458 64.782 63.200 0.207 0.000 1.138 110 S HN 0.595 nan 8.310 nan 0.000 0.478 111 T N 0.563 115.177 114.554 0.101 0.000 2.946 111 T HA 0.357 4.707 4.350 -0.000 0.000 0.311 111 T C -0.099 174.658 174.700 0.096 0.000 1.063 111 T CA -0.405 61.767 62.100 0.121 0.000 1.139 111 T CB -0.110 68.864 68.868 0.178 0.000 0.994 111 T HN 0.630 nan 8.240 nan 0.000 0.547 112 R N 3.062 123.614 120.500 0.086 0.000 2.664 112 R HA 0.313 4.653 4.340 -0.000 0.000 0.286 112 R C -1.920 174.394 176.300 0.023 0.000 0.967 112 R CA -2.437 53.694 56.100 0.051 0.000 0.933 112 R CB 1.767 32.090 30.300 0.038 0.000 1.146 112 R HN 0.406 nan 8.270 nan 0.000 0.468 113 P HA -0.139 nan 4.420 nan 0.000 0.215 113 P C 0.449 177.691 177.300 -0.096 0.000 1.153 113 P CA 1.336 64.402 63.100 -0.057 0.000 0.853 113 P CB 0.448 32.117 31.700 -0.051 0.000 0.788 114 E N -0.796 119.361 120.200 -0.072 0.000 2.051 114 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 114 E C 2.069 178.611 176.600 -0.097 0.000 0.991 114 E CA 2.125 58.469 56.400 -0.094 0.000 0.799 114 E CB -1.402 28.263 29.700 -0.058 0.000 0.748 114 E HN 0.392 nan 8.360 nan 0.000 0.449 115 T N -2.459 112.075 114.554 -0.033 0.000 2.942 115 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 115 T C 1.988 176.708 174.700 0.033 0.000 1.062 115 T CA 1.375 63.487 62.100 0.021 0.000 1.139 115 T CB -0.608 68.307 68.868 0.078 0.000 0.883 115 T HN -0.007 nan 8.240 nan 0.000 0.468 116 T N 2.381 116.927 114.554 -0.013 0.000 2.708 116 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 116 T C 1.908 176.401 174.700 -0.345 0.000 1.037 116 T CA 1.331 63.326 62.100 -0.176 0.000 1.146 116 T CB -0.475 68.295 68.868 -0.164 0.000 0.865 116 T HN 0.363 nan 8.240 nan 0.000 0.435 117 I N 0.847 121.199 120.570 -0.364 0.000 2.226 117 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 117 I C 2.893 178.691 176.117 -0.531 0.000 1.100 117 I CA 1.274 62.199 61.300 -0.624 0.000 1.374 117 I CB -0.383 37.147 38.000 -0.784 0.000 1.057 117 I HN 0.296 nan 8.210 nan 0.000 0.413 118 Q N 0.486 120.097 119.800 -0.315 0.000 2.030 118 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 118 Q C 2.507 178.427 176.000 -0.133 0.000 0.986 118 Q CA 2.017 57.706 55.803 -0.190 0.000 0.843 118 Q CB -0.332 28.345 28.738 -0.101 0.000 0.904 118 Q HN 0.600 nan 8.270 nan 0.000 0.420 119 A N 0.809 123.570 122.820 -0.098 0.000 1.908 119 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 119 A C 2.082 179.658 177.584 -0.013 0.000 1.181 119 A CA 1.275 53.299 52.037 -0.021 0.000 0.627 119 A CB -0.774 18.220 19.000 -0.011 0.000 0.818 119 A HN 0.318 nan 8.150 nan 0.000 0.445 120 L N -0.575 120.514 121.223 -0.225 0.000 2.046 120 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 120 L C 2.884 179.709 176.870 -0.075 0.000 1.077 120 L CA 1.504 56.205 54.840 -0.232 0.000 0.747 120 L CB -0.354 41.512 42.059 -0.321 0.000 0.896 120 L HN 0.343 nan 8.230 nan 0.000 0.432 121 S N -0.594 115.063 115.700 -0.071 0.000 2.368 121 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 121 S C 1.951 176.549 174.600 -0.004 0.000 1.030 121 S CA 0.978 59.174 58.200 -0.007 0.000 0.999 121 S CB -0.070 63.119 63.200 -0.018 0.000 0.844 121 S HN 0.269 nan 8.310 nan 0.000 0.459 122 K N 2.058 122.451 120.400 -0.013 0.000 2.026 122 K HA 0.107 4.426 4.320 -0.000 0.000 0.208 122 K C 2.301 178.916 176.600 0.026 0.000 1.048 122 K CA 1.334 57.623 56.287 0.002 0.000 0.929 122 K CB -1.054 31.436 32.500 -0.016 0.000 0.713 122 K HN 0.358 nan 8.250 nan 0.000 0.439 123 A N 1.166 124.016 122.820 0.050 0.000 1.902 123 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 123 A C 2.302 179.931 177.584 0.076 0.000 1.181 123 A CA 1.703 53.790 52.037 0.085 0.000 0.623 123 A CB -0.442 18.675 19.000 0.194 0.000 0.818 123 A HN 0.223 nan 8.150 nan 0.000 0.443 124 M N -1.107 118.511 119.600 0.029 0.000 2.229 124 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 124 M C 2.037 178.450 176.300 0.188 0.000 1.063 124 M CA 1.531 56.850 55.300 0.032 0.000 1.114 124 M CB -0.307 32.119 32.600 -0.291 0.000 1.387 124 M HN 0.519 nan 8.290 nan 0.000 0.420 125 E N 0.392 120.661 120.200 0.116 0.000 2.047 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 125 E C 1.896 178.553 176.600 0.096 0.000 0.987 125 E CA 1.080 57.547 56.400 0.111 0.000 0.799 125 E CB -0.089 29.649 29.700 0.065 0.000 0.752 125 E HN 0.451 nan 8.360 nan 0.000 0.449 126 L N 0.996 122.265 121.223 0.076 0.000 2.275 126 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 126 L C 0.880 177.799 176.870 0.082 0.000 1.119 126 L CA 0.035 54.913 54.840 0.064 0.000 0.790 126 L CB -0.099 41.986 42.059 0.045 0.000 0.919 126 L HN 0.127 nan 8.230 nan 0.000 0.443 127 L N 0.289 121.578 121.223 0.111 0.000 2.453 127 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 127 L C 0.275 177.202 176.870 0.096 0.000 1.182 127 L CA 0.015 54.925 54.840 0.117 0.000 0.858 127 L CB 1.273 43.432 42.059 0.167 0.000 1.120 127 L HN -0.154 nan 8.230 nan 0.000 0.474 128 V N 3.345 123.309 119.914 0.083 0.000 2.881 128 V HA 0.118 4.237 4.120 -0.000 0.000 0.303 128 V C 0.550 176.679 176.094 0.058 0.000 1.070 128 V CA -0.545 61.794 62.300 0.065 0.000 1.074 128 V CB 1.820 33.684 31.823 0.068 0.000 1.012 128 V HN 0.938 nan 8.190 nan 0.000 0.482 129 T N 2.756 117.327 114.554 0.029 0.000 2.902 129 T HA 0.419 4.769 4.350 -0.000 0.000 0.301 129 T C 1.067 175.802 174.700 0.058 0.000 1.012 129 T CA 0.260 62.366 62.100 0.010 0.000 1.151 129 T CB 0.529 69.388 68.868 -0.016 0.000 0.946 129 T HN 2.114 nan 8.240 nan 0.000 0.542 130 G N 1.939 110.790 108.800 0.085 0.000 2.143 130 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.249 130 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.249 130 G C 0.365 175.438 174.900 0.288 0.000 0.981 130 G CA -0.192 45.022 45.100 0.190 0.000 0.665 130 G HN 1.266 nan 8.290 nan 0.000 0.528 131 G N -0.887 108.011 108.800 0.164 0.000 2.502 131 G HA2 0.700 4.660 3.960 -0.000 0.000 0.305 131 G HA3 0.700 4.660 3.960 -0.000 0.000 0.305 131 G C -0.483 174.380 174.900 -0.061 0.000 1.190 131 G CA -0.345 44.824 45.100 0.116 0.000 0.933 131 G HN 0.958 nan 8.290 nan 0.000 0.503 132 I N -0.469 119.993 120.570 -0.180 0.000 2.608 132 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 132 I C -0.935 175.110 176.117 -0.121 0.000 1.049 132 I CA -1.042 60.055 61.300 -0.337 0.000 1.063 132 I CB 2.027 39.512 38.000 -0.857 0.000 1.248 132 I HN 0.316 nan 8.210 nan 0.000 0.424 133 I N 5.793 126.313 120.570 -0.084 0.000 2.406 133 I HA 0.399 4.568 4.170 -0.000 0.000 0.290 133 I C -0.359 175.743 176.117 -0.025 0.000 0.999 133 I CA -0.456 60.850 61.300 0.010 0.000 1.124 133 I CB 2.029 40.068 38.000 0.064 0.000 1.289 133 I HN 0.549 nan 8.210 nan 0.000 0.441 134 T N 3.231 117.809 114.554 0.040 0.000 2.797 134 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 134 T C -0.565 174.204 174.700 0.116 0.000 0.991 134 T CA -0.717 61.399 62.100 0.027 0.000 0.979 134 T CB 1.546 70.448 68.868 0.057 0.000 0.943 134 T HN 0.209 nan 8.240 nan 0.000 0.444 135 V N 3.810 123.756 119.914 0.053 0.000 2.376 135 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 135 V C -0.079 176.043 176.094 0.048 0.000 1.015 135 V CA -0.953 61.392 62.300 0.076 0.000 0.834 135 V CB 1.465 33.258 31.823 -0.051 0.000 1.001 135 V HN 0.896 nan 8.190 nan 0.000 0.428 136 V N 6.613 126.590 119.914 0.104 0.000 2.368 136 V HA 0.398 4.518 4.120 -0.000 0.000 0.266 136 V C 0.124 176.251 176.094 0.054 0.000 1.045 136 V CA -0.143 62.187 62.300 0.049 0.000 0.899 136 V CB 1.012 32.892 31.823 0.095 0.000 1.006 136 V HN 0.678 nan 8.190 nan 0.000 0.470 137 I N 5.929 126.484 120.570 -0.026 0.000 2.304 137 I HA 0.360 4.529 4.170 -0.000 0.000 0.291 137 I C -0.710 175.429 176.117 0.036 0.000 1.018 137 I CA -0.352 60.974 61.300 0.043 0.000 1.260 137 I CB 0.674 38.674 38.000 0.000 0.000 1.390 137 I HN 0.487 nan 8.210 nan 0.000 0.475 138 Y N 6.718 127.090 120.300 0.120 0.000 2.335 138 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 138 Y C 0.067 176.076 175.900 0.183 0.000 0.987 138 Y CA -0.637 57.522 58.100 0.098 0.000 1.140 138 Y CB 0.775 39.199 38.460 -0.061 0.000 1.173 138 Y HN 0.465 nan 8.280 nan 0.000 0.486 139 Y N -0.203 120.172 120.300 0.126 0.000 2.914 139 Y HA 0.927 5.476 4.550 -0.000 0.000 0.324 139 Y C 0.378 176.374 175.900 0.161 0.000 1.280 139 Y CA -2.657 55.522 58.100 0.132 0.000 1.133 139 Y CB 0.207 38.737 38.460 0.116 0.000 1.395 139 Y HN 0.714 nan 8.280 nan 0.000 0.645 140 G N -0.685 108.253 108.800 0.230 0.000 3.322 140 G HA2 0.486 4.446 3.960 -0.000 0.000 0.686 140 G HA3 0.486 4.446 3.960 -0.000 0.000 0.686 140 G C -0.190 174.817 174.900 0.178 0.000 1.015 140 G CA -0.166 45.002 45.100 0.113 0.000 0.826 140 G HN 2.585 nan 8.290 nan 0.000 0.538 141 G N 2.378 111.270 108.800 0.153 0.000 2.690 141 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 141 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 141 G C 0.719 175.730 174.900 0.185 0.000 1.277 141 G CA 0.514 45.705 45.100 0.152 0.000 0.799 141 G HN 2.117 nan 8.290 nan 0.000 0.613 142 D N -0.295 120.189 120.400 0.140 0.000 2.104 142 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 142 D C 2.054 178.482 176.300 0.214 0.000 0.994 142 D CA 2.565 56.660 54.000 0.158 0.000 0.830 142 D CB -0.879 39.979 40.800 0.097 0.000 0.959 142 D HN 0.907 nan 8.370 nan 0.000 0.452 143 T N -0.703 113.959 114.554 0.179 0.000 2.777 143 T HA -0.002 4.347 4.350 -0.000 0.000 0.266 143 T C 2.047 176.852 174.700 0.176 0.000 1.040 143 T CA 2.014 64.211 62.100 0.161 0.000 1.141 143 T CB -0.793 68.164 68.868 0.149 0.000 0.868 143 T HN 0.314 nan 8.240 nan 0.000 0.444 144 G N -0.494 108.437 108.800 0.219 0.000 2.403 144 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 144 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 144 G C 1.342 176.402 174.900 0.267 0.000 1.154 144 G CA 0.448 45.685 45.100 0.229 0.000 0.784 144 G HN 0.562 nan 8.290 nan 0.000 0.538 145 F N 1.386 121.433 119.950 0.163 0.000 2.134 145 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 145 F C 2.622 178.457 175.800 0.058 0.000 1.097 145 F CA 1.566 59.648 58.000 0.137 0.000 1.264 145 F CB 0.275 39.351 39.000 0.127 0.000 1.001 145 F HN 0.046 nan 8.300 nan 0.000 0.479 146 E N 0.361 120.636 120.200 0.125 0.000 2.152 146 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 146 E C 2.056 178.616 176.600 -0.067 0.000 0.983 146 E CA 1.180 57.582 56.400 0.004 0.000 0.818 146 E CB -0.419 29.339 29.700 0.097 0.000 0.758 146 E HN 0.646 nan 8.360 nan 0.000 0.467 147 E N 1.109 121.298 120.200 -0.019 0.000 2.047 147 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 147 E C 2.136 178.676 176.600 -0.099 0.000 0.987 147 E CA 1.018 57.396 56.400 -0.037 0.000 0.799 147 E CB 0.111 29.821 29.700 0.016 0.000 0.752 147 E HN -0.080 nan 8.360 nan 0.000 0.449 148 K N 0.542 120.861 120.400 -0.136 0.000 2.020 148 K HA -0.220 4.099 4.320 -0.000 0.000 0.212 148 K C 1.915 178.347 176.600 -0.281 0.000 1.050 148 K CA 1.678 57.824 56.287 -0.235 0.000 0.929 148 K CB -0.124 32.151 32.500 -0.374 0.000 0.714 148 K HN 0.152 nan 8.250 nan 0.000 0.443 149 E N 0.841 120.824 120.200 -0.362 0.000 2.085 149 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 149 E C 2.108 178.597 176.600 -0.184 0.000 0.994 149 E CA 1.294 57.498 56.400 -0.326 0.000 0.801 149 E CB -0.076 29.379 29.700 -0.408 0.000 0.743 149 E HN 0.377 nan 8.360 nan 0.000 0.453 150 K N 0.319 120.634 120.400 -0.141 0.000 2.076 150 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 150 K C 2.306 178.876 176.600 -0.050 0.000 1.051 150 K CA 0.700 56.938 56.287 -0.082 0.000 0.949 150 K CB -0.027 32.428 32.500 -0.074 0.000 0.726 150 K HN -0.082 nan 8.250 nan 0.000 0.443 151 V N 2.078 121.946 119.914 -0.076 0.000 2.295 151 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 151 V C 2.224 178.306 176.094 -0.021 0.000 1.049 151 V CA 1.621 63.893 62.300 -0.046 0.000 1.024 151 V CB -0.381 31.378 31.823 -0.107 0.000 0.648 151 V HN 0.277 nan 8.190 nan 0.000 0.447 152 L N -0.358 120.809 121.223 -0.094 0.000 2.046 152 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 152 L C 2.631 179.445 176.870 -0.093 0.000 1.077 152 L CA 1.688 56.459 54.840 -0.114 0.000 0.747 152 L CB -0.530 41.433 42.059 -0.159 0.000 0.896 152 L HN 0.350 nan 8.230 nan 0.000 0.432 153 E N 0.192 120.351 120.200 -0.069 0.000 2.110 153 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 153 E C 1.911 178.501 176.600 -0.017 0.000 0.988 153 E CA 1.254 57.625 56.400 -0.049 0.000 0.804 153 E CB -0.254 29.423 29.700 -0.039 0.000 0.745 153 E HN 0.367 nan 8.360 nan 0.000 0.458 154 F N 0.439 120.316 119.950 -0.121 0.000 2.102 154 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 154 F C 1.704 177.423 175.800 -0.134 0.000 1.105 154 F CA 1.357 59.283 58.000 -0.123 0.000 1.239 154 F CB -0.271 38.645 39.000 -0.139 0.000 0.991 154 F HN 0.030 nan 8.300 nan 0.000 0.474 155 L N 0.174 121.192 121.223 -0.342 0.000 2.217 155 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 155 L C 2.291 178.961 176.870 -0.332 0.000 1.107 155 L CA 1.023 55.598 54.840 -0.443 0.000 0.783 155 L CB -0.625 41.288 42.059 -0.243 0.000 0.919 155 L HN 0.082 nan 8.230 nan 0.000 0.442 156 K N 0.032 120.293 120.400 -0.232 0.000 2.280 156 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 156 K C 1.897 178.388 176.600 -0.182 0.000 1.047 156 K CA 1.114 57.297 56.287 -0.173 0.000 0.942 156 K CB -0.206 32.220 32.500 -0.123 0.000 0.739 156 K HN 0.382 nan 8.250 nan 0.000 0.457 157 G N 0.709 109.359 108.800 -0.250 0.000 2.939 157 G HA2 0.030 3.989 3.960 -0.000 0.000 0.210 157 G HA3 0.030 3.989 3.960 -0.000 0.000 0.210 157 G C 0.394 175.150 174.900 -0.241 0.000 1.160 157 G CA -0.268 44.703 45.100 -0.214 0.000 0.770 157 G HN -0.023 nan 8.290 nan 0.000 0.543 158 V N 1.740 121.455 119.914 -0.331 0.000 2.599 158 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 158 V C 0.327 176.369 176.094 -0.086 0.000 1.034 158 V CA -0.778 61.359 62.300 -0.272 0.000 1.115 158 V CB 1.197 32.790 31.823 -0.384 0.000 0.934 158 V HN 0.223 nan 8.190 nan 0.000 0.485 159 D N 4.127 124.532 120.400 0.008 0.000 2.472 159 D HA -0.030 4.609 4.640 -0.000 0.000 0.248 159 D C 1.325 177.665 176.300 0.068 0.000 1.174 159 D CA 0.267 54.292 54.000 0.042 0.000 0.883 159 D CB 0.960 41.798 40.800 0.063 0.000 1.149 159 D HN 0.744 nan 8.370 nan 0.000 0.488 160 Q N 3.290 123.101 119.800 0.018 0.000 2.369 160 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 160 Q C 0.934 176.933 176.000 -0.001 0.000 0.963 160 Q CA 0.748 56.558 55.803 0.013 0.000 0.894 160 Q CB 0.093 28.827 28.738 -0.008 0.000 0.965 160 Q HN 0.363 nan 8.270 nan 0.000 0.475 161 K N 0.283 120.675 120.400 -0.013 0.000 2.366 161 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 161 K C 1.468 178.018 176.600 -0.084 0.000 1.044 161 K CA 0.573 56.838 56.287 -0.037 0.000 0.973 161 K CB 0.311 32.793 32.500 -0.031 0.000 0.767 161 K HN 0.187 nan 8.250 nan 0.000 0.475 162 K N -0.327 120.010 120.400 -0.106 0.000 2.350 162 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 162 K C 0.330 176.565 176.600 -0.609 0.000 1.084 162 K CA 0.495 56.580 56.287 -0.336 0.000 0.967 162 K CB 0.526 32.844 32.500 -0.304 0.000 0.950 162 K HN -0.048 nan 8.250 nan 0.000 0.512 163 F N 0.542 120.466 119.950 -0.044 0.000 2.578 163 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 163 F C -0.025 175.741 175.800 -0.058 0.000 1.094 163 F CA -1.003 56.965 58.000 -0.053 0.000 0.923 163 F CB 1.545 40.499 39.000 -0.075 0.000 1.230 163 F HN -0.297 nan 8.300 nan 0.000 0.450 164 I N 3.643 124.294 120.570 0.134 0.000 2.325 164 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 164 I C -0.838 175.293 176.117 0.023 0.000 1.019 164 I CA -0.707 60.627 61.300 0.056 0.000 1.302 164 I CB 1.023 39.048 38.000 0.041 0.000 1.401 164 I HN 0.203 nan 8.210 nan 0.000 0.485 165 V N 6.925 126.825 119.914 -0.023 0.000 2.378 165 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 165 V C -0.154 175.888 176.094 -0.088 0.000 1.016 165 V CA -0.539 61.712 62.300 -0.081 0.000 0.840 165 V CB 1.455 33.205 31.823 -0.121 0.000 0.994 165 V HN 0.711 nan 8.190 nan 0.000 0.431 166 Q N 5.001 124.734 119.800 -0.112 0.000 2.325 166 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 166 Q C -0.753 175.167 176.000 -0.133 0.000 1.020 166 Q CA -0.738 55.000 55.803 -0.109 0.000 0.785 166 Q CB 1.889 30.562 28.738 -0.109 0.000 1.259 166 Q HN 0.693 nan 8.270 nan 0.000 0.452 167 R N 2.493 122.924 120.500 -0.115 0.000 2.346 167 R HA 0.444 4.784 4.340 -0.000 0.000 0.311 167 R C -1.180 175.044 176.300 -0.127 0.000 0.983 167 R CA -0.006 56.020 56.100 -0.124 0.000 0.880 167 R CB 1.426 31.655 30.300 -0.119 0.000 1.100 167 R HN 0.602 nan 8.270 nan 0.000 0.453 168 T N 2.721 117.189 114.554 -0.144 0.000 2.829 168 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 168 T C -1.182 173.351 174.700 -0.278 0.000 0.999 168 T CA -0.597 61.383 62.100 -0.200 0.000 0.983 168 T CB 1.471 70.244 68.868 -0.157 0.000 0.968 168 T HN 0.450 nan 8.240 nan 0.000 0.446 169 D N 1.498 121.637 120.400 -0.434 0.000 2.861 169 D HA 0.278 4.918 4.640 -0.000 0.000 0.216 169 D C -1.571 174.459 176.300 -0.450 0.000 1.323 169 D CA -0.510 53.304 54.000 -0.310 0.000 0.917 169 D CB 1.024 41.727 40.800 -0.162 0.000 1.582 169 D HN 0.307 nan 8.370 nan 0.000 0.576 170 F N 4.218 124.184 119.950 0.027 0.000 2.313 170 F HA 0.293 4.820 4.527 -0.000 0.000 0.369 170 F C 1.822 177.642 175.800 0.032 0.000 1.109 170 F CA -0.748 57.267 58.000 0.025 0.000 1.132 170 F CB 0.641 39.652 39.000 0.018 0.000 1.291 170 F HN 0.363 nan 8.300 nan 0.000 0.496 171 I N -0.351 120.299 120.570 0.133 0.000 3.419 171 I HA -0.022 4.148 4.170 -0.000 0.000 0.286 171 I C 1.501 177.674 176.117 0.093 0.000 1.268 171 I CA 0.602 61.956 61.300 0.090 0.000 1.414 171 I CB -0.122 37.903 38.000 0.041 0.000 1.074 171 I HN 0.457 nan 8.210 nan 0.000 0.457 172 N N 0.929 119.693 118.700 0.107 0.000 2.236 172 N HA 0.042 4.782 4.740 -0.000 0.000 0.196 172 N C 0.107 175.660 175.510 0.073 0.000 1.114 172 N CA -0.114 52.983 53.050 0.079 0.000 0.859 172 N CB -0.006 38.522 38.487 0.068 0.000 0.982 172 N HN 0.556 nan 8.380 nan 0.000 0.493 173 Q N 0.405 120.262 119.800 0.094 0.000 2.243 173 Q HA 0.639 4.979 4.340 -0.000 0.000 0.252 173 Q C -0.394 175.640 176.000 0.058 0.000 0.909 173 Q CA -0.710 55.131 55.803 0.063 0.000 0.922 173 Q CB 1.901 30.675 28.738 0.060 0.000 1.215 173 Q HN 0.323 nan 8.270 nan 0.000 0.427 174 A N 2.211 125.050 122.820 0.032 0.000 2.274 174 A HA 0.388 4.708 4.320 -0.000 0.000 0.297 174 A C 0.251 177.838 177.584 0.005 0.000 1.191 174 A CA -0.247 51.806 52.037 0.026 0.000 0.889 174 A CB 0.320 19.331 19.000 0.019 0.000 1.294 174 A HN 0.911 nan 8.150 nan 0.000 0.506 175 N N -2.205 116.491 118.700 -0.006 0.000 2.738 175 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 175 N C -0.215 175.237 175.510 -0.097 0.000 1.047 175 N CA 0.801 53.831 53.050 -0.034 0.000 0.707 175 N CB -2.228 36.246 38.487 -0.021 0.000 0.937 175 N HN 1.319 nan 8.380 nan 0.000 0.545 176 C N -1.716 117.495 119.300 -0.148 0.000 3.268 176 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 176 C C -1.793 172.991 174.990 -0.343 0.000 1.259 176 C CA -0.249 58.498 59.018 -0.451 0.000 2.353 176 C CB -1.990 25.244 27.740 -0.842 0.000 1.482 176 C HN 0.515 nan 8.230 nan 0.000 0.513 177 P HA 0.262 nan 4.420 nan 0.000 0.271 177 P C -2.061 175.271 177.300 0.055 0.000 1.220 177 P CA -0.655 62.449 63.100 0.007 0.000 0.768 177 P CB 0.130 31.905 31.700 0.126 0.000 0.848 178 P HA 0.134 nan 4.420 nan 0.000 0.266 178 P C -0.004 177.317 177.300 0.035 0.000 1.195 178 P CA 0.578 63.584 63.100 -0.158 0.000 0.768 178 P CB 0.339 31.664 31.700 -0.626 0.000 0.838 179 I N 2.860 123.454 120.570 0.039 0.000 2.392 179 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 179 I C -0.020 176.075 176.117 -0.037 0.000 0.985 179 I CA -0.922 60.388 61.300 0.016 0.000 1.221 179 I CB 1.322 39.309 38.000 -0.022 0.000 1.366 179 I HN 0.163 nan 8.210 nan 0.000 0.467 180 L N 8.350 129.549 121.223 -0.040 0.000 2.272 180 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 180 L C -0.789 176.025 176.870 -0.095 0.000 1.032 180 L CA -0.247 54.566 54.840 -0.044 0.000 0.810 180 L CB 1.393 43.450 42.059 -0.003 0.000 1.205 180 L HN 0.269 nan 8.230 nan 0.000 0.422 181 V N 4.713 124.566 119.914 -0.101 0.000 2.417 181 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 181 V C -0.459 175.535 176.094 -0.167 0.000 1.024 181 V CA -0.518 61.699 62.300 -0.137 0.000 0.861 181 V CB 1.422 33.166 31.823 -0.132 0.000 0.985 181 V HN 0.867 nan 8.190 nan 0.000 0.436 182 C N 6.572 125.733 119.300 -0.232 0.000 2.298 182 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 182 C C 0.098 174.964 174.990 -0.206 0.000 1.284 182 C CA -0.706 58.136 59.018 -0.293 0.000 1.577 182 C CB -0.113 27.294 27.740 -0.555 0.000 2.249 182 C HN 0.714 nan 8.230 nan 0.000 0.497 183 I N 3.122 123.595 120.570 -0.162 0.000 2.339 183 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 183 I C 0.065 176.151 176.117 -0.052 0.000 0.994 183 I CA 0.044 61.288 61.300 -0.094 0.000 1.191 183 I CB 0.946 38.873 38.000 -0.122 0.000 1.343 183 I HN 0.616 nan 8.210 nan 0.000 0.458 184 E N 6.716 126.932 120.200 0.027 0.000 2.199 184 E HA 0.255 4.605 4.350 -0.000 0.000 0.265 184 E C -0.965 175.724 176.600 0.149 0.000 0.882 184 E CA -0.927 55.492 56.400 0.032 0.000 0.759 184 E CB 1.688 31.388 29.700 -0.000 0.000 1.148 184 E HN 0.446 nan 8.360 nan 0.000 0.412 185 K N 5.264 125.738 120.400 0.123 0.000 2.339 185 K HA 0.147 4.467 4.320 -0.000 0.000 0.286 185 K C 0.849 177.366 176.600 -0.138 0.000 1.050 185 K CA 0.046 56.245 56.287 -0.147 0.000 0.956 185 K CB 0.379 32.810 32.500 -0.116 0.000 0.990 185 K HN 0.633 nan 8.250 nan 0.000 0.475 186 I N -0.692 119.739 120.570 -0.233 0.000 4.323 186 I HA 0.246 4.416 4.170 -0.000 0.000 0.328 186 I C -0.188 175.846 176.117 -0.138 0.000 1.310 186 I CA -0.516 60.713 61.300 -0.119 0.000 1.186 186 I CB 1.026 38.987 38.000 -0.065 0.000 1.130 186 I HN 0.192 nan 8.210 nan 0.000 0.411 187 S N 0.738 116.301 115.700 -0.228 0.000 2.607 187 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 187 S C -0.962 173.514 174.600 -0.207 0.000 1.148 187 S CA -0.721 57.376 58.200 -0.173 0.000 0.833 187 S CB 2.082 65.203 63.200 -0.132 0.000 1.130 187 S HN 0.139 nan 8.310 nan 0.000 0.470 188 E N 1.237 121.363 120.200 -0.122 0.000 2.316 188 E HA 0.536 4.885 4.350 -0.000 0.000 0.275 188 E C 0.566 177.119 176.600 -0.078 0.000 1.029 188 E CA 0.150 56.495 56.400 -0.091 0.000 0.871 188 E CB 0.807 30.479 29.700 -0.048 0.000 1.022 188 E HN 0.976 nan 8.360 nan 0.000 0.418 189 G N 0.000 108.767 108.800 -0.056 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925