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 2ig8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTAVRRIRAA ALPDLPDASW SNALLVGEEL VMSGMTAHPA TRQAAERGAA DATA SEQUENCE LDAHAQALVV LGKVKALLEA AGGHVGNLYK LNVYVTRIAD KDAIGRARQE DATA SEQUENCE FFAGQGTFPA STLVEVSGLV FPELLVEIDA WARLDIDLAN CD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 T N 3.030 117.595 114.554 0.019 0.000 2.829 2 T HA 0.784 5.106 4.350 -0.046 0.000 0.280 2 T C -0.166 174.548 174.700 0.023 0.000 0.999 2 T CA -0.379 61.735 62.100 0.023 0.000 0.983 2 T CB 1.603 70.487 68.868 0.027 0.000 0.968 2 T HN 0.692 nan 8.240 nan 0.000 0.446 3 A N 2.401 125.235 122.820 0.023 0.000 2.388 3 A HA 0.674 4.966 4.320 -0.046 0.000 0.257 3 A C -0.058 177.541 177.584 0.026 0.000 1.095 3 A CA -0.502 51.548 52.037 0.022 0.000 0.791 3 A CB 0.464 19.476 19.000 0.021 0.000 1.029 3 A HN 0.715 nan 8.150 nan 0.000 0.489 4 V N 3.279 123.207 119.914 0.023 0.000 2.656 4 V HA 0.798 4.890 4.120 -0.046 0.000 0.307 4 V C -0.398 175.709 176.094 0.020 0.000 1.051 4 V CA -0.824 61.491 62.300 0.025 0.000 0.893 4 V CB 1.690 33.529 31.823 0.026 0.000 0.999 4 V HN 1.042 nan 8.190 nan 0.000 0.426 5 R N 4.151 124.664 120.500 0.021 0.000 2.575 5 R HA 0.608 4.920 4.340 -0.046 0.000 0.293 5 R C -0.637 175.672 176.300 0.015 0.000 0.983 5 R CA -0.933 55.177 56.100 0.017 0.000 0.887 5 R CB 1.445 31.756 30.300 0.017 0.000 1.184 5 R HN 0.830 nan 8.270 nan 0.000 0.445 6 R N 4.336 124.842 120.500 0.010 0.000 2.421 6 R HA 0.126 4.439 4.340 -0.046 0.000 0.305 6 R C -0.625 175.680 176.300 0.009 0.000 1.039 6 R CA 0.258 56.363 56.100 0.007 0.000 1.003 6 R CB 0.282 30.581 30.300 -0.001 0.000 0.959 6 R HN 0.438 nan 8.270 nan 0.000 0.427 7 I N 6.217 126.794 120.570 0.011 0.000 2.339 7 I HA 0.348 4.490 4.170 -0.046 0.000 0.290 7 I C 0.058 176.182 176.117 0.012 0.000 0.994 7 I CA -0.466 60.842 61.300 0.013 0.000 1.191 7 I CB 1.317 39.327 38.000 0.017 0.000 1.343 7 I HN 0.615 nan 8.210 nan 0.000 0.458 8 R N 4.493 124.999 120.500 0.009 0.000 2.437 8 R HA 0.754 5.066 4.340 -0.046 0.000 0.310 8 R C -0.366 175.940 176.300 0.011 0.000 0.955 8 R CA -0.704 55.401 56.100 0.007 0.000 0.851 8 R CB 2.104 32.404 30.300 -0.000 0.000 1.161 8 R HN 0.696 nan 8.270 nan 0.000 0.446 9 A N 1.957 124.785 122.820 0.014 0.000 2.328 9 A HA 0.516 4.809 4.320 -0.046 0.000 0.284 9 A C 1.195 178.785 177.584 0.010 0.000 1.160 9 A CA -0.207 51.839 52.037 0.015 0.000 0.818 9 A CB 0.949 19.961 19.000 0.019 0.000 1.087 9 A HN 0.942 nan 8.150 nan 0.000 0.504 10 A N 2.691 125.516 122.820 0.008 0.000 1.917 10 A HA 0.034 4.326 4.320 -0.046 0.000 0.219 10 A C 2.261 179.847 177.584 0.003 0.000 1.182 10 A CA 2.440 54.479 52.037 0.004 0.000 0.633 10 A CB -0.868 18.135 19.000 0.004 0.000 0.819 10 A HN 1.734 nan 8.150 nan 0.000 0.448 11 A N -1.375 121.449 122.820 0.006 0.000 2.121 11 A HA 0.287 4.579 4.320 -0.046 0.000 0.218 11 A C 1.082 178.668 177.584 0.004 0.000 1.154 11 A CA 0.854 52.893 52.037 0.003 0.000 0.679 11 A CB -0.282 18.721 19.000 0.006 0.000 0.795 11 A HN 0.442 nan 8.150 nan 0.000 0.458 12 L N 1.240 122.469 121.223 0.010 0.000 2.637 12 L HA 0.263 4.576 4.340 -0.046 0.000 0.241 12 L C -2.646 174.235 176.870 0.019 0.000 1.398 12 L CA -1.766 53.086 54.840 0.019 0.000 0.895 12 L CB 1.283 43.360 42.059 0.030 0.000 1.183 12 L HN 0.037 nan 8.230 nan 0.000 0.497 13 P HA 0.047 nan 4.420 nan 0.000 0.267 13 P C -0.750 176.548 177.300 -0.002 0.000 1.205 13 P CA 0.013 63.112 63.100 -0.001 0.000 0.765 13 P CB 0.823 32.518 31.700 -0.007 0.000 0.828 14 D N 2.015 122.403 120.400 -0.021 0.000 2.312 14 D HA 0.221 4.833 4.640 -0.046 0.000 0.252 14 D C 0.152 176.404 176.300 -0.082 0.000 1.150 14 D CA 0.007 53.974 54.000 -0.055 0.000 0.870 14 D CB 0.296 41.050 40.800 -0.077 0.000 1.153 14 D HN 0.219 nan 8.370 nan 0.000 0.457 15 L N 4.985 126.141 121.223 -0.112 0.000 2.326 15 L HA 0.263 4.575 4.340 -0.046 0.000 0.278 15 L C -0.967 175.807 176.870 -0.160 0.000 1.092 15 L CA -1.493 53.283 54.840 -0.107 0.000 0.810 15 L CB 1.143 43.157 42.059 -0.075 0.000 1.153 15 L HN 0.393 nan 8.230 nan 0.000 0.439 16 P HA -0.152 nan 4.420 nan 0.000 0.225 16 P C 0.446 177.666 177.300 -0.134 0.000 1.148 16 P CA 0.958 63.989 63.100 -0.114 0.000 0.779 16 P CB 0.107 31.764 31.700 -0.072 0.000 0.780 17 D N -0.299 120.016 120.400 -0.142 0.000 2.349 17 D HA 0.073 4.685 4.640 -0.046 0.000 0.215 17 D C 0.740 176.902 176.300 -0.231 0.000 1.016 17 D CA -0.112 53.807 54.000 -0.135 0.000 0.870 17 D CB -0.595 40.160 40.800 -0.075 0.000 0.917 17 D HN 0.035 nan 8.370 nan 0.000 0.524 18 A N 0.761 123.323 122.820 -0.431 0.000 2.425 18 A HA 0.401 4.693 4.320 -0.046 0.000 0.249 18 A C 0.942 178.141 177.584 -0.641 0.000 1.084 18 A CA -0.098 51.381 52.037 -0.930 0.000 0.781 18 A CB 0.346 18.414 19.000 -1.554 0.000 1.019 18 A HN 0.219 nan 8.150 nan 0.000 0.490 19 S N 0.385 115.840 115.700 -0.408 0.000 2.526 19 S HA 0.439 4.881 4.470 -0.046 0.000 0.247 19 S C -0.525 174.185 174.600 0.183 0.000 1.076 19 S CA -0.402 57.780 58.200 -0.029 0.000 1.105 19 S CB -1.010 62.255 63.200 0.109 0.000 0.793 19 S HN 1.039 nan 8.310 nan 0.000 0.458 20 W N -1.242 120.051 121.300 -0.012 0.000 3.137 20 W HA 0.779 5.439 4.660 0.001 0.000 0.324 20 W C -1.362 175.148 176.519 -0.014 0.000 1.253 20 W CA -0.942 56.393 57.345 -0.017 0.000 1.183 20 W CB 0.425 29.870 29.460 -0.025 0.000 1.424 20 W HN -0.149 nan 8.180 nan 0.000 0.566 21 S N 1.505 117.283 115.700 0.129 0.000 2.462 21 S HA 0.169 4.611 4.470 -0.046 0.000 0.294 21 S C 0.703 175.413 174.600 0.182 0.000 1.144 21 S CA -0.632 57.607 58.200 0.064 0.000 1.088 21 S CB 0.978 64.200 63.200 0.035 0.000 1.009 21 S HN 0.651 nan 8.310 nan 0.000 0.484 22 N N 1.818 120.609 118.700 0.151 0.000 2.104 22 N HA -0.066 4.646 4.740 -0.046 0.000 0.190 22 N C 0.354 175.905 175.510 0.067 0.000 1.024 22 N CA 0.954 54.093 53.050 0.148 0.000 0.853 22 N CB 0.059 38.610 38.487 0.107 0.000 1.008 22 N HN 0.655 nan 8.380 nan 0.000 0.424 23 A N 0.165 123.010 122.820 0.041 0.000 2.547 23 A HA 0.653 4.945 4.320 -0.046 0.000 0.297 23 A C -1.697 175.897 177.584 0.016 0.000 1.056 23 A CA -0.580 51.467 52.037 0.016 0.000 0.688 23 A CB 1.234 20.240 19.000 0.010 0.000 1.282 23 A HN 0.035 nan 8.150 nan 0.000 0.400 24 L N 2.005 123.235 121.223 0.013 0.000 2.409 24 L HA 0.515 4.827 4.340 -0.046 0.000 0.272 24 L C -1.057 175.828 176.870 0.025 0.000 0.980 24 L CA -0.753 54.099 54.840 0.019 0.000 0.826 24 L CB 1.983 44.055 42.059 0.022 0.000 1.268 24 L HN 0.661 nan 8.230 nan 0.000 0.407 25 L N 4.873 126.113 121.223 0.028 0.000 2.261 25 L HA 0.456 4.768 4.340 -0.046 0.000 0.289 25 L C -0.601 176.294 176.870 0.041 0.000 1.059 25 L CA 0.014 54.876 54.840 0.037 0.000 0.816 25 L CB 1.278 43.357 42.059 0.033 0.000 1.191 25 L HN 0.322 nan 8.230 nan 0.000 0.431 26 V N 7.249 127.194 119.914 0.052 0.000 2.284 26 V HA 0.672 4.764 4.120 -0.046 0.000 0.274 26 V C 0.993 177.122 176.094 0.058 0.000 1.023 26 V CA 0.238 62.570 62.300 0.054 0.000 0.808 26 V CB -0.043 31.819 31.823 0.065 0.000 1.035 26 V HN 1.104 nan 8.190 nan 0.000 0.445 27 G N 5.087 113.914 108.800 0.046 0.000 2.596 27 G HA2 -0.349 3.583 3.960 -0.046 0.000 0.304 27 G HA3 -0.349 3.583 3.960 -0.046 0.000 0.304 27 G C 0.682 175.611 174.900 0.048 0.000 1.189 27 G CA 0.878 46.003 45.100 0.043 0.000 0.986 27 G HN 0.647 nan 8.290 nan 0.000 0.548 28 E N 1.156 121.388 120.200 0.053 0.000 2.474 28 E HA 0.336 4.658 4.350 -0.046 0.000 0.195 28 E C 0.756 177.406 176.600 0.084 0.000 1.039 28 E CA 0.644 57.078 56.400 0.058 0.000 0.881 28 E CB 0.311 30.040 29.700 0.048 0.000 0.970 28 E HN 0.467 nan 8.360 nan 0.000 0.486 29 E N 0.288 120.549 120.200 0.101 0.000 2.229 29 E HA 0.197 4.519 4.350 -0.046 0.000 0.283 29 E C -1.197 175.472 176.600 0.116 0.000 1.030 29 E CA -0.449 56.041 56.400 0.149 0.000 0.836 29 E CB 0.596 30.406 29.700 0.182 0.000 1.068 29 E HN 0.002 nan 8.360 nan 0.000 0.401 30 L N 6.482 127.772 121.223 0.113 0.000 2.270 30 L HA 0.313 4.625 4.340 -0.046 0.000 0.286 30 L C -1.341 175.545 176.870 0.027 0.000 1.059 30 L CA -0.548 54.328 54.840 0.059 0.000 0.839 30 L CB 0.929 43.012 42.059 0.040 0.000 1.221 30 L HN 0.406 nan 8.230 nan 0.000 0.431 31 V N 6.793 126.711 119.914 0.006 0.000 2.432 31 V HA 0.362 4.454 4.120 -0.046 0.000 0.271 31 V C 0.463 176.493 176.094 -0.107 0.000 1.046 31 V CA -0.076 62.181 62.300 -0.071 0.000 0.945 31 V CB 0.900 32.710 31.823 -0.022 0.000 0.992 31 V HN 0.751 nan 8.190 nan 0.000 0.471 32 M N 2.965 122.439 119.600 -0.210 0.000 2.535 32 M HA 0.435 4.888 4.480 -0.046 0.000 0.314 32 M C 0.118 176.307 176.300 -0.184 0.000 1.153 32 M CA -0.238 54.967 55.300 -0.158 0.000 0.924 32 M CB 2.346 34.855 32.600 -0.153 0.000 1.710 32 M HN 0.548 nan 8.290 nan 0.000 0.451 33 S N 0.823 116.473 115.700 -0.083 0.000 2.593 33 S HA 0.385 4.827 4.470 -0.046 0.000 0.269 33 S C 0.374 174.900 174.600 -0.124 0.000 1.334 33 S CA -0.650 57.494 58.200 -0.094 0.000 1.015 33 S CB 0.883 64.085 63.200 0.002 0.000 0.912 33 S HN 0.845 nan 8.310 nan 0.000 0.541 34 G N 1.927 110.635 108.800 -0.152 0.000 2.380 34 G HA2 0.314 4.246 3.960 -0.046 0.000 0.242 34 G HA3 0.314 4.246 3.960 -0.046 0.000 0.242 34 G C -0.356 174.497 174.900 -0.079 0.000 1.298 34 G CA -0.264 44.772 45.100 -0.106 0.000 0.878 34 G HN 0.406 nan 8.290 nan 0.000 0.542 35 M N 1.615 121.189 119.600 -0.043 0.000 2.404 35 M HA 0.446 4.898 4.480 -0.046 0.000 0.338 35 M C 0.511 176.810 176.300 -0.002 0.000 1.150 35 M CA -0.541 54.748 55.300 -0.018 0.000 1.016 35 M CB 1.608 34.190 32.600 -0.030 0.000 1.672 35 M HN 0.706 nan 8.290 nan 0.000 0.448 36 T N -1.383 113.188 114.554 0.029 0.000 2.887 36 T HA 0.771 5.093 4.350 -0.046 0.000 0.292 36 T C 0.357 175.089 174.700 0.053 0.000 1.087 36 T CA -0.597 61.535 62.100 0.053 0.000 1.009 36 T CB 1.707 70.639 68.868 0.108 0.000 1.203 36 T HN 0.613 nan 8.240 nan 0.000 0.518 37 A N 0.218 123.069 122.820 0.053 0.000 2.327 37 A HA 0.275 4.567 4.320 -0.046 0.000 0.228 37 A C 0.539 178.148 177.584 0.042 0.000 1.275 37 A CA 0.027 52.081 52.037 0.028 0.000 0.875 37 A CB -1.362 17.643 19.000 0.008 0.000 0.925 37 A HN 0.953 nan 8.150 nan 0.000 0.493 38 H N 0.645 119.698 119.070 -0.029 0.000 2.525 38 H HA 0.402 4.929 4.556 -0.049 0.000 0.339 38 H C -1.720 173.547 175.328 -0.102 0.000 1.109 38 H CA -1.403 54.577 56.048 -0.113 0.000 1.352 38 H CB 1.339 30.979 29.762 -0.203 0.000 1.461 38 H HN 0.051 nan 8.280 nan 0.000 0.533 39 P HA 0.130 nan 4.420 nan 0.000 0.261 39 P C 0.776 177.838 177.300 -0.398 0.000 1.268 39 P CA 0.558 63.071 63.100 -0.979 0.000 0.833 39 P CB 0.277 31.439 31.700 -0.895 0.000 1.231 40 A N 1.374 124.066 122.820 -0.214 0.000 1.917 40 A HA -0.226 4.066 4.320 -0.046 0.000 0.219 40 A C 2.279 179.812 177.584 -0.084 0.000 1.182 40 A CA 2.838 54.805 52.037 -0.117 0.000 0.633 40 A CB -1.898 17.060 19.000 -0.070 0.000 0.819 40 A HN 0.403 nan 8.150 nan 0.000 0.448 41 T N -1.988 112.530 114.554 -0.060 0.000 2.788 41 T HA -0.196 4.127 4.350 -0.046 0.000 0.268 41 T C 1.949 176.645 174.700 -0.007 0.000 1.044 41 T CA 1.455 63.551 62.100 -0.007 0.000 1.139 41 T CB -0.308 68.588 68.868 0.046 0.000 0.867 41 T HN 0.563 nan 8.240 nan 0.000 0.454 42 R N 1.025 121.502 120.500 -0.039 0.000 2.066 42 R HA -0.054 4.258 4.340 -0.046 0.000 0.232 42 R C 2.788 179.061 176.300 -0.044 0.000 1.131 42 R CA 1.494 57.577 56.100 -0.029 0.000 0.955 42 R CB -0.398 29.865 30.300 -0.061 0.000 0.851 42 R HN 0.617 nan 8.270 nan 0.000 0.432 43 Q N -0.125 119.629 119.800 -0.077 0.000 2.084 43 Q HA -0.184 4.128 4.340 -0.046 0.000 0.202 43 Q C 1.894 177.875 176.000 -0.032 0.000 0.978 43 Q CA 1.844 57.614 55.803 -0.056 0.000 0.844 43 Q CB -0.189 28.508 28.738 -0.069 0.000 0.898 43 Q HN 0.468 nan 8.270 nan 0.000 0.426 44 A N 0.960 123.763 122.820 -0.028 0.000 1.877 44 A HA -0.132 4.160 4.320 -0.046 0.000 0.216 44 A C 2.339 179.921 177.584 -0.004 0.000 1.186 44 A CA 1.869 53.898 52.037 -0.013 0.000 0.620 44 A CB -1.139 17.856 19.000 -0.008 0.000 0.822 44 A HN 0.585 nan 8.150 nan 0.000 0.443 45 A N -0.231 122.590 122.820 0.001 0.000 1.883 45 A HA -0.214 4.079 4.320 -0.046 0.000 0.217 45 A C 1.921 179.509 177.584 0.006 0.000 1.186 45 A CA 1.772 53.814 52.037 0.009 0.000 0.624 45 A CB -0.645 18.367 19.000 0.019 0.000 0.822 45 A HN 0.646 nan 8.150 nan 0.000 0.444 46 E N -0.679 119.522 120.200 0.001 0.000 2.153 46 E HA -0.146 4.176 4.350 -0.046 0.000 0.194 46 E C 1.894 178.493 176.600 -0.002 0.000 0.988 46 E CA 0.799 57.198 56.400 -0.001 0.000 0.811 46 E CB -0.122 29.575 29.700 -0.006 0.000 0.746 46 E HN 0.447 nan 8.360 nan 0.000 0.466 47 R N -0.427 120.070 120.500 -0.005 0.000 2.310 47 R HA 0.050 4.362 4.340 -0.046 0.000 0.202 47 R C 0.831 177.131 176.300 -0.001 0.000 0.933 47 R CA 0.648 56.745 56.100 -0.004 0.000 1.054 47 R CB 0.654 30.950 30.300 -0.007 0.000 0.985 47 R HN 0.246 nan 8.270 nan 0.000 0.489 48 G N 0.547 109.349 108.800 0.002 0.000 2.142 48 G HA2 -0.246 3.686 3.960 -0.046 0.000 0.225 48 G HA3 -0.246 3.686 3.960 -0.046 0.000 0.225 48 G C 0.081 174.984 174.900 0.005 0.000 1.015 48 G CA 0.064 45.166 45.100 0.004 0.000 0.716 48 G HN 0.449 nan 8.290 nan 0.000 0.508 49 A N -0.838 121.985 122.820 0.005 0.000 3.409 49 A HA 0.907 5.199 4.320 -0.046 0.000 0.282 49 A C 0.579 178.168 177.584 0.009 0.000 1.064 49 A CA 0.947 52.989 52.037 0.007 0.000 0.889 49 A CB -0.005 18.998 19.000 0.006 0.000 1.251 49 A HN 2.157 nan 8.150 nan 0.000 0.538 50 A N 0.899 123.726 122.820 0.012 0.000 2.483 50 A HA 0.504 4.796 4.320 -0.046 0.000 0.238 50 A C 0.161 177.756 177.584 0.019 0.000 1.070 50 A CA 0.026 52.072 52.037 0.016 0.000 0.770 50 A CB -0.061 18.951 19.000 0.020 0.000 1.008 50 A HN 0.729 nan 8.150 nan 0.000 0.497 51 L N 3.165 124.399 121.223 0.020 0.000 2.410 51 L HA 0.163 4.475 4.340 -0.046 0.000 0.273 51 L C 0.693 177.582 176.870 0.032 0.000 1.144 51 L CA 0.098 54.953 54.840 0.024 0.000 0.863 51 L CB 0.056 42.125 42.059 0.017 0.000 1.140 51 L HN 0.864 nan 8.230 nan 0.000 0.463 52 D N 2.281 122.707 120.400 0.043 0.000 2.414 52 D HA 0.200 4.812 4.640 -0.046 0.000 0.251 52 D C 0.970 177.304 176.300 0.057 0.000 1.252 52 D CA 0.072 54.102 54.000 0.051 0.000 0.999 52 D CB 0.541 41.376 40.800 0.058 0.000 1.093 52 D HN 0.459 nan 8.370 nan 0.000 0.515 53 A N -0.471 122.385 122.820 0.060 0.000 1.969 53 A HA -0.210 4.082 4.320 -0.046 0.000 0.218 53 A C 2.084 179.700 177.584 0.053 0.000 1.169 53 A CA 2.065 54.131 52.037 0.047 0.000 0.635 53 A CB -1.278 17.747 19.000 0.042 0.000 0.810 53 A HN 0.826 nan 8.150 nan 0.000 0.445 54 H N 0.047 119.120 119.070 0.004 0.000 2.293 54 H HA 0.001 4.530 4.556 -0.046 0.000 0.300 54 H C 2.204 177.533 175.328 0.003 0.000 1.082 54 H CA 2.181 58.233 56.048 0.006 0.000 1.308 54 H CB -0.243 29.526 29.762 0.011 0.000 1.375 54 H HN 0.376 nan 8.280 nan 0.000 0.495 55 A N 0.464 123.318 122.820 0.057 0.000 1.902 55 A HA -0.216 4.076 4.320 -0.046 0.000 0.217 55 A C 2.311 179.860 177.584 -0.058 0.000 1.181 55 A CA 1.792 53.829 52.037 -0.001 0.000 0.623 55 A CB -0.601 18.433 19.000 0.056 0.000 0.818 55 A HN 0.667 nan 8.150 nan 0.000 0.443 56 Q N -0.775 119.005 119.800 -0.032 0.000 2.084 56 Q HA -0.124 4.188 4.340 -0.046 0.000 0.202 56 Q C 2.449 178.403 176.000 -0.077 0.000 0.978 56 Q CA 1.324 57.106 55.803 -0.036 0.000 0.844 56 Q CB -0.374 28.361 28.738 -0.005 0.000 0.898 56 Q HN 0.694 nan 8.270 nan 0.000 0.426 57 A N 0.968 123.723 122.820 -0.109 0.000 1.902 57 A HA -0.153 4.140 4.320 -0.046 0.000 0.217 57 A C 2.080 179.532 177.584 -0.219 0.000 1.181 57 A CA 1.024 52.972 52.037 -0.149 0.000 0.623 57 A CB -0.643 18.272 19.000 -0.141 0.000 0.818 57 A HN 0.271 nan 8.150 nan 0.000 0.443 58 L N -0.539 120.536 121.223 -0.247 0.000 2.046 58 L HA -0.166 4.146 4.340 -0.046 0.000 0.208 58 L C 2.550 179.326 176.870 -0.157 0.000 1.077 58 L CA 1.107 55.817 54.840 -0.218 0.000 0.747 58 L CB -0.594 41.349 42.059 -0.194 0.000 0.896 58 L HN 0.254 nan 8.230 nan 0.000 0.432 59 V N -0.665 119.181 119.914 -0.114 0.000 2.287 59 V HA -0.273 3.819 4.120 -0.046 0.000 0.248 59 V C 2.440 178.477 176.094 -0.095 0.000 1.053 59 V CA 1.628 63.882 62.300 -0.077 0.000 1.027 59 V CB -0.354 31.439 31.823 -0.050 0.000 0.646 59 V HN 0.190 nan 8.190 nan 0.000 0.447 60 V N -0.184 119.660 119.914 -0.117 0.000 2.255 60 V HA -0.274 3.818 4.120 -0.046 0.000 0.247 60 V C 2.311 178.281 176.094 -0.205 0.000 1.051 60 V CA 2.224 64.449 62.300 -0.124 0.000 1.018 60 V CB -0.555 31.203 31.823 -0.108 0.000 0.641 60 V HN 0.453 nan 8.190 nan 0.000 0.445 61 L N 0.365 121.366 121.223 -0.370 0.000 2.131 61 L HA -0.080 4.232 4.340 -0.046 0.000 0.210 61 L C 2.606 179.205 176.870 -0.452 0.000 1.092 61 L CA 1.573 55.978 54.840 -0.725 0.000 0.759 61 L CB -1.100 40.045 42.059 -1.523 0.000 0.903 61 L HN 0.469 nan 8.230 nan 0.000 0.435 62 G N 0.022 108.707 108.800 -0.192 0.000 2.422 62 G HA2 -0.225 3.707 3.960 -0.046 0.000 0.218 62 G HA3 -0.225 3.707 3.960 -0.046 0.000 0.218 62 G C 1.708 176.615 174.900 0.013 0.000 1.146 62 G CA 0.523 45.633 45.100 0.017 0.000 0.769 62 G HN 0.319 nan 8.290 nan 0.000 0.547 63 K N -0.059 120.321 120.400 -0.032 0.000 2.057 63 K HA 0.035 4.327 4.320 -0.046 0.000 0.206 63 K C 2.571 179.168 176.600 -0.004 0.000 1.050 63 K CA 0.838 57.118 56.287 -0.011 0.000 0.935 63 K CB -0.277 32.214 32.500 -0.016 0.000 0.715 63 K HN 0.198 nan 8.250 nan 0.000 0.439 64 V N 2.139 122.033 119.914 -0.032 0.000 2.287 64 V HA -0.284 3.808 4.120 -0.046 0.000 0.248 64 V C 2.405 178.535 176.094 0.060 0.000 1.053 64 V CA 1.766 64.061 62.300 -0.008 0.000 1.027 64 V CB -0.402 31.393 31.823 -0.047 0.000 0.646 64 V HN 0.342 nan 8.190 nan 0.000 0.447 65 K N 0.139 120.616 120.400 0.127 0.000 2.063 65 K HA -0.211 4.081 4.320 -0.046 0.000 0.208 65 K C 2.186 178.837 176.600 0.086 0.000 1.048 65 K CA 1.654 58.039 56.287 0.164 0.000 0.928 65 K CB -0.353 32.298 32.500 0.252 0.000 0.713 65 K HN 0.433 nan 8.250 nan 0.000 0.442 66 A N 1.261 124.119 122.820 0.063 0.000 1.902 66 A HA -0.142 4.150 4.320 -0.046 0.000 0.217 66 A C 2.121 179.726 177.584 0.035 0.000 1.181 66 A CA 1.434 53.495 52.037 0.041 0.000 0.623 66 A CB -0.622 18.396 19.000 0.030 0.000 0.818 66 A HN 0.325 nan 8.150 nan 0.000 0.443 67 L N -0.836 120.406 121.223 0.032 0.000 2.046 67 L HA -0.181 4.131 4.340 -0.046 0.000 0.208 67 L C 2.599 179.486 176.870 0.029 0.000 1.077 67 L CA 1.065 55.920 54.840 0.025 0.000 0.747 67 L CB -0.600 41.469 42.059 0.016 0.000 0.896 67 L HN 0.360 nan 8.230 nan 0.000 0.432 68 L N -0.383 120.861 121.223 0.036 0.000 2.012 68 L HA -0.240 4.072 4.340 -0.046 0.000 0.210 68 L C 2.611 179.506 176.870 0.041 0.000 1.073 68 L CA 1.503 56.364 54.840 0.035 0.000 0.748 68 L CB -0.494 41.590 42.059 0.043 0.000 0.891 68 L HN 0.279 nan 8.230 nan 0.000 0.431 69 E N -0.176 120.053 120.200 0.048 0.000 2.110 69 E HA -0.209 4.114 4.350 -0.046 0.000 0.193 69 E C 2.232 178.855 176.600 0.038 0.000 0.988 69 E CA 1.027 57.456 56.400 0.049 0.000 0.804 69 E CB -0.183 29.544 29.700 0.045 0.000 0.745 69 E HN 0.516 nan 8.360 nan 0.000 0.458 70 A N 1.225 124.064 122.820 0.032 0.000 2.015 70 A HA -0.011 4.281 4.320 -0.046 0.000 0.219 70 A C 2.224 179.824 177.584 0.026 0.000 1.163 70 A CA 1.373 53.425 52.037 0.026 0.000 0.646 70 A CB -0.247 18.766 19.000 0.022 0.000 0.806 70 A HN 0.256 nan 8.150 nan 0.000 0.448 71 A N -1.922 120.915 122.820 0.029 0.000 2.251 71 A HA 0.432 4.724 4.320 -0.046 0.000 0.209 71 A C 1.697 179.303 177.584 0.037 0.000 1.187 71 A CA 1.096 53.151 52.037 0.030 0.000 0.823 71 A CB -0.772 18.245 19.000 0.029 0.000 0.846 71 A HN 1.803 nan 8.150 nan 0.000 0.486 72 G N -1.974 106.852 108.800 0.042 0.000 2.141 72 G HA2 -0.048 3.885 3.960 -0.046 0.000 0.242 72 G HA3 -0.048 3.885 3.960 -0.046 0.000 0.242 72 G C 0.719 175.667 174.900 0.080 0.000 0.982 72 G CA 0.414 45.546 45.100 0.054 0.000 0.662 72 G HN 1.298 nan 8.290 nan 0.000 0.527 73 G N -0.653 108.189 108.800 0.070 0.000 2.606 73 G HA2 0.817 4.749 3.960 -0.046 0.000 0.262 73 G HA3 0.817 4.749 3.960 -0.046 0.000 0.262 73 G C -0.184 174.793 174.900 0.128 0.000 1.394 73 G CA 0.060 45.199 45.100 0.066 0.000 1.044 73 G HN 1.346 nan 8.290 nan 0.000 0.553 74 H N -3.826 115.270 119.070 0.043 0.000 2.948 74 H HA 0.228 4.756 4.556 -0.046 0.000 0.315 74 H C 0.232 175.591 175.328 0.051 0.000 1.360 74 H CA -0.527 55.538 56.048 0.027 0.000 1.125 74 H CB 0.854 30.621 29.762 0.008 0.000 1.844 74 H HN 0.199 nan 8.280 nan 0.000 0.529 75 V N 0.915 120.904 119.914 0.124 0.000 2.594 75 V HA -0.138 3.954 4.120 -0.046 0.000 0.253 75 V C 2.586 178.792 176.094 0.186 0.000 1.069 75 V CA 2.327 64.682 62.300 0.092 0.000 1.082 75 V CB -1.000 30.728 31.823 -0.158 0.000 0.680 75 V HN 0.949 nan 8.190 nan 0.000 0.469 76 G N 0.284 109.228 108.800 0.239 0.000 2.498 76 G HA2 -0.228 3.704 3.960 -0.046 0.000 0.219 76 G HA3 -0.228 3.704 3.960 -0.046 0.000 0.219 76 G C 1.289 176.202 174.900 0.022 0.000 1.119 76 G CA 0.628 45.851 45.100 0.204 0.000 0.766 76 G HN 0.551 nan 8.290 nan 0.000 0.552 77 N N 0.102 118.686 118.700 -0.193 0.000 2.457 77 N HA 0.041 4.753 4.740 -0.046 0.000 0.180 77 N C 0.802 176.374 175.510 0.104 0.000 1.050 77 N CA 0.060 53.061 53.050 -0.083 0.000 0.906 77 N CB 0.008 38.396 38.487 -0.166 0.000 0.968 77 N HN 0.280 nan 8.380 nan 0.000 0.445 78 L N 1.581 122.883 121.223 0.132 0.000 2.455 78 L HA -0.011 4.301 4.340 -0.046 0.000 0.272 78 L C 1.113 178.088 176.870 0.175 0.000 1.174 78 L CA -0.104 54.825 54.840 0.148 0.000 0.869 78 L CB 0.290 42.510 42.059 0.268 0.000 1.130 78 L HN 0.246 nan 8.230 nan 0.000 0.474 79 Y N 0.857 121.239 120.300 0.137 0.000 2.423 79 Y HA 0.451 4.973 4.550 -0.046 0.000 0.257 79 Y C 0.291 176.240 175.900 0.082 0.000 1.087 79 Y CA -0.776 57.374 58.100 0.084 0.000 1.258 79 Y CB 0.385 38.879 38.460 0.057 0.000 1.237 79 Y HN 0.375 nan 8.280 nan 0.000 0.517 80 K N 1.378 121.674 120.400 -0.172 0.000 2.525 80 K HA 0.556 4.848 4.320 -0.046 0.000 0.254 80 K C -2.153 174.513 176.600 0.111 0.000 0.934 80 K CA -0.673 55.606 56.287 -0.012 0.000 0.802 80 K CB 1.943 34.392 32.500 -0.084 0.000 1.295 80 K HN 0.220 nan 8.250 nan 0.000 0.433 81 L N 3.749 125.034 121.223 0.103 0.000 2.343 81 L HA 0.411 4.723 4.340 -0.046 0.000 0.278 81 L C -0.510 176.386 176.870 0.044 0.000 0.996 81 L CA -0.909 53.989 54.840 0.097 0.000 0.831 81 L CB 1.675 43.781 42.059 0.078 0.000 1.232 81 L HN 0.509 nan 8.230 nan 0.000 0.413 82 N N 3.022 121.755 118.700 0.056 0.000 2.420 82 N HA 0.307 5.019 4.740 -0.046 0.000 0.249 82 N C -0.844 174.452 175.510 -0.357 0.000 1.033 82 N CA -0.181 52.789 53.050 -0.135 0.000 0.944 82 N CB 2.449 40.938 38.487 0.003 0.000 1.113 82 N HN 0.191 nan 8.380 nan 0.000 0.502 83 V N 3.933 123.585 119.914 -0.437 0.000 2.398 83 V HA 0.351 4.443 4.120 -0.046 0.000 0.286 83 V C -0.865 174.913 176.094 -0.526 0.000 1.026 83 V CA -0.664 61.423 62.300 -0.354 0.000 0.868 83 V CB 0.462 32.188 31.823 -0.161 0.000 0.982 83 V HN 0.432 nan 8.190 nan 0.000 0.443 84 Y N 3.894 124.188 120.300 -0.010 0.000 2.328 84 Y HA 0.667 5.190 4.550 -0.045 0.000 0.336 84 Y C 0.145 176.035 175.900 -0.017 0.000 0.960 84 Y CA -0.982 57.110 58.100 -0.014 0.000 1.134 84 Y CB 1.957 40.402 38.460 -0.025 0.000 1.166 84 Y HN 0.553 nan 8.280 nan 0.000 0.464 85 V N -0.741 119.236 119.914 0.105 0.000 2.919 85 V HA 0.611 4.703 4.120 -0.046 0.000 0.316 85 V C 0.528 176.656 176.094 0.055 0.000 1.077 85 V CA -0.388 61.947 62.300 0.059 0.000 0.977 85 V CB 1.741 33.579 31.823 0.026 0.000 1.039 85 V HN 0.823 nan 8.190 nan 0.000 0.441 86 T N -0.481 114.096 114.554 0.038 0.000 3.057 86 T HA 0.306 4.628 4.350 -0.046 0.000 0.254 86 T C 0.686 175.398 174.700 0.021 0.000 1.094 86 T CA 0.156 62.272 62.100 0.027 0.000 1.088 86 T CB -0.137 68.744 68.868 0.020 0.000 0.934 86 T HN 0.752 nan 8.240 nan 0.000 0.497 87 R N 0.062 120.574 120.500 0.021 0.000 2.500 87 R HA 0.485 4.798 4.340 -0.046 0.000 0.299 87 R C -0.111 176.197 176.300 0.014 0.000 1.038 87 R CA -0.608 55.501 56.100 0.016 0.000 0.903 87 R CB 1.445 31.754 30.300 0.015 0.000 1.177 87 R HN -0.015 nan 8.270 nan 0.000 0.455 88 I N 2.927 123.504 120.570 0.011 0.000 2.454 88 I HA -0.218 3.924 4.170 -0.046 0.000 0.254 88 I C 2.063 178.183 176.117 0.005 0.000 1.156 88 I CA 1.602 62.906 61.300 0.007 0.000 1.433 88 I CB 0.092 38.094 38.000 0.005 0.000 1.082 88 I HN 0.848 nan 8.210 nan 0.000 0.432 89 A N -0.509 122.315 122.820 0.006 0.000 2.131 89 A HA -0.209 4.083 4.320 -0.046 0.000 0.220 89 A C 1.800 179.390 177.584 0.009 0.000 1.158 89 A CA 1.858 53.898 52.037 0.006 0.000 0.665 89 A CB -0.684 18.320 19.000 0.007 0.000 0.795 89 A HN 0.456 nan 8.150 nan 0.000 0.460 90 D N -0.048 120.360 120.400 0.012 0.000 2.349 90 D HA -0.060 4.552 4.640 -0.046 0.000 0.224 90 D C 1.882 178.191 176.300 0.015 0.000 1.029 90 D CA 0.943 54.954 54.000 0.018 0.000 0.879 90 D CB -0.084 40.729 40.800 0.022 0.000 0.906 90 D HN 0.808 nan 8.370 nan 0.000 0.528 91 K N 0.760 121.163 120.400 0.005 0.000 2.160 91 K HA -0.181 4.111 4.320 -0.046 0.000 0.206 91 K C 0.924 177.523 176.600 -0.001 0.000 1.047 91 K CA 1.203 57.487 56.287 -0.005 0.000 0.930 91 K CB -0.003 32.489 32.500 -0.014 0.000 0.720 91 K HN -0.091 nan 8.250 nan 0.000 0.450 92 D N 1.475 121.879 120.400 0.006 0.000 2.123 92 D HA -0.031 4.581 4.640 -0.046 0.000 0.200 92 D C 2.143 178.466 176.300 0.039 0.000 0.976 92 D CA 1.475 55.481 54.000 0.011 0.000 0.831 92 D CB -0.336 40.468 40.800 0.007 0.000 0.974 92 D HN 0.368 nan 8.370 nan 0.000 0.469 93 A N 1.419 124.271 122.820 0.054 0.000 1.903 93 A HA -0.213 4.079 4.320 -0.046 0.000 0.219 93 A C 2.093 179.759 177.584 0.136 0.000 1.191 93 A CA 1.258 53.365 52.037 0.116 0.000 0.638 93 A CB -0.617 18.446 19.000 0.104 0.000 0.823 93 A HN 0.126 nan 8.150 nan 0.000 0.451 94 I N 0.001 120.606 120.570 0.059 0.000 2.252 94 I HA -0.154 3.988 4.170 -0.046 0.000 0.245 94 I C 2.696 178.832 176.117 0.033 0.000 1.102 94 I CA 1.165 62.478 61.300 0.022 0.000 1.385 94 I CB -2.071 35.925 38.000 -0.006 0.000 1.064 94 I HN 0.326 nan 8.210 nan 0.000 0.414 95 G N 0.559 109.373 108.800 0.023 0.000 2.446 95 G HA2 -0.267 3.665 3.960 -0.046 0.000 0.217 95 G HA3 -0.267 3.665 3.960 -0.046 0.000 0.217 95 G C 1.940 176.877 174.900 0.061 0.000 1.168 95 G CA 0.589 45.691 45.100 0.003 0.000 0.771 95 G HN 0.279 nan 8.290 nan 0.000 0.551 96 R N 0.441 121.008 120.500 0.111 0.000 2.096 96 R HA -0.084 4.228 4.340 -0.046 0.000 0.240 96 R C 3.047 179.501 176.300 0.256 0.000 1.139 96 R CA 1.409 57.619 56.100 0.183 0.000 0.952 96 R CB -0.419 29.999 30.300 0.197 0.000 0.854 96 R HN 0.364 nan 8.270 nan 0.000 0.436 97 A N 0.937 123.875 122.820 0.197 0.000 1.908 97 A HA -0.192 4.100 4.320 -0.046 0.000 0.218 97 A C 2.085 179.747 177.584 0.131 0.000 1.181 97 A CA 1.397 53.438 52.037 0.008 0.000 0.627 97 A CB -0.404 18.477 19.000 -0.200 0.000 0.818 97 A HN 0.243 nan 8.150 nan 0.000 0.445 98 R N -0.812 119.802 120.500 0.190 0.000 2.075 98 R HA -0.133 4.179 4.340 -0.046 0.000 0.232 98 R C 2.493 179.165 176.300 0.619 0.000 1.126 98 R CA 1.584 57.940 56.100 0.427 0.000 0.963 98 R CB -0.343 30.165 30.300 0.346 0.000 0.858 98 R HN 0.698 nan 8.270 nan 0.000 0.435 99 Q N 0.386 120.429 119.800 0.404 0.000 2.096 99 Q HA -0.207 4.105 4.340 -0.046 0.000 0.204 99 Q C 1.894 178.116 176.000 0.370 0.000 0.982 99 Q CA 1.663 57.735 55.803 0.448 0.000 0.850 99 Q CB -0.004 28.891 28.738 0.261 0.000 0.901 99 Q HN 0.448 nan 8.270 nan 0.000 0.422 100 E N -0.064 120.307 120.200 0.285 0.000 2.028 100 E HA -0.175 4.147 4.350 -0.046 0.000 0.191 100 E C 1.699 178.407 176.600 0.181 0.000 0.988 100 E CA 0.895 57.421 56.400 0.209 0.000 0.799 100 E CB -0.168 29.649 29.700 0.194 0.000 0.755 100 E HN 0.239 nan 8.360 nan 0.000 0.447 101 F N 0.243 120.198 119.950 0.008 0.000 2.171 101 F HA -0.144 4.355 4.527 -0.046 0.000 0.300 101 F C 1.231 176.868 175.800 -0.271 0.000 1.090 101 F CA 1.222 59.103 58.000 -0.197 0.000 1.293 101 F CB 0.074 38.853 39.000 -0.368 0.000 1.013 101 F HN -0.089 nan 8.300 nan 0.000 0.486 102 F N -0.197 119.847 119.950 0.157 0.000 2.668 102 F HA 0.381 4.880 4.527 -0.047 0.000 0.297 102 F C 1.898 177.643 175.800 -0.091 0.000 1.124 102 F CA 0.233 58.215 58.000 -0.030 0.000 1.353 102 F CB -1.066 37.942 39.000 0.013 0.000 0.992 102 F HN 0.024 nan 8.300 nan 0.000 0.524 103 A N 0.700 123.574 122.820 0.090 0.000 1.958 103 A HA -0.180 4.112 4.320 -0.046 0.000 0.221 103 A C 2.646 180.229 177.584 -0.003 0.000 1.178 103 A CA 1.966 54.036 52.037 0.055 0.000 0.642 103 A CB -1.374 17.651 19.000 0.041 0.000 0.816 103 A HN 0.489 nan 8.150 nan 0.000 0.453 104 G N -0.896 107.882 108.800 -0.038 0.000 2.900 104 G HA2 -0.265 3.667 3.960 -0.046 0.000 0.250 104 G HA3 -0.265 3.667 3.960 -0.046 0.000 0.250 104 G C 0.719 175.589 174.900 -0.049 0.000 1.141 104 G CA 1.435 46.507 45.100 -0.047 0.000 0.756 104 G HN 0.890 nan 8.290 nan 0.000 0.767 105 Q N -0.888 118.859 119.800 -0.087 0.000 2.359 105 Q HA 0.532 4.844 4.340 -0.046 0.000 0.274 105 Q C 0.975 176.860 176.000 -0.192 0.000 1.074 105 Q CA 0.043 55.786 55.803 -0.100 0.000 0.810 105 Q CB 1.618 30.326 28.738 -0.049 0.000 1.342 105 Q HN 0.235 nan 8.270 nan 0.000 0.427 106 G N 1.692 110.404 108.800 -0.146 0.000 2.394 106 G HA2 -0.011 3.921 3.960 -0.046 0.000 0.215 106 G HA3 -0.011 3.921 3.960 -0.046 0.000 0.215 106 G C 0.139 174.910 174.900 -0.214 0.000 1.165 106 G CA 0.767 45.784 45.100 -0.140 0.000 0.784 106 G HN 0.520 nan 8.290 nan 0.000 0.535 107 T N 0.620 115.031 114.554 -0.238 0.000 2.841 107 T HA 0.572 4.894 4.350 -0.046 0.000 0.283 107 T C -1.228 173.274 174.700 -0.331 0.000 1.000 107 T CA -0.444 61.545 62.100 -0.185 0.000 0.977 107 T CB 1.832 70.655 68.868 -0.074 0.000 0.979 107 T HN -0.001 nan 8.240 nan 0.000 0.446 108 F N 2.976 122.826 119.950 -0.166 0.000 2.377 108 F HA 0.468 4.967 4.527 -0.047 0.000 0.328 108 F C -1.675 173.966 175.800 -0.266 0.000 1.094 108 F CA -2.226 55.565 58.000 -0.350 0.000 1.093 108 F CB 0.375 39.200 39.000 -0.291 0.000 1.214 108 F HN 0.336 nan 8.300 nan 0.000 0.518 109 P HA 0.145 nan 4.420 nan 0.000 0.269 109 P C -0.836 176.475 177.300 0.018 0.000 1.217 109 P CA -0.391 62.696 63.100 -0.022 0.000 0.783 109 P CB 0.333 32.023 31.700 -0.015 0.000 0.898 110 A N 1.270 124.116 122.820 0.044 0.000 2.386 110 A HA 0.456 4.748 4.320 -0.046 0.000 0.246 110 A C 0.385 177.972 177.584 0.005 0.000 1.089 110 A CA 0.470 52.521 52.037 0.022 0.000 0.790 110 A CB -0.261 18.757 19.000 0.030 0.000 1.042 110 A HN 0.475 nan 8.150 nan 0.000 0.497 111 S N -1.164 114.525 115.700 -0.017 0.000 2.537 111 S HA 0.671 5.113 4.470 -0.046 0.000 0.270 111 S C -0.866 173.705 174.600 -0.048 0.000 1.142 111 S CA -0.389 57.792 58.200 -0.031 0.000 0.870 111 S CB 1.563 64.735 63.200 -0.047 0.000 1.112 111 S HN 0.913 nan 8.310 nan 0.000 0.466 112 T N 3.666 118.179 114.554 -0.067 0.000 2.848 112 T HA 0.588 4.910 4.350 -0.046 0.000 0.285 112 T C -1.233 173.380 174.700 -0.144 0.000 0.995 112 T CA -0.402 61.646 62.100 -0.087 0.000 0.970 112 T CB 1.165 69.988 68.868 -0.074 0.000 0.976 112 T HN 0.580 nan 8.240 nan 0.000 0.441 113 L N 4.939 126.091 121.223 -0.118 0.000 2.376 113 L HA 0.843 5.155 4.340 -0.046 0.000 0.275 113 L C -0.832 175.987 176.870 -0.084 0.000 0.987 113 L CA -0.764 53.998 54.840 -0.130 0.000 0.828 113 L CB 1.003 43.009 42.059 -0.089 0.000 1.249 113 L HN 0.577 nan 8.230 nan 0.000 0.409 114 V N 0.940 120.806 119.914 -0.080 0.000 3.040 114 V HA 0.584 4.676 4.120 -0.046 0.000 0.312 114 V C -0.759 175.361 176.094 0.043 0.000 1.115 114 V CA -0.807 61.493 62.300 -0.000 0.000 0.998 114 V CB 1.922 33.771 31.823 0.042 0.000 1.042 114 V HN 0.839 nan 8.190 nan 0.000 0.433 115 E N 1.810 122.037 120.200 0.044 0.000 2.130 115 E HA 0.549 4.871 4.350 -0.046 0.000 0.284 115 E C -0.352 176.285 176.600 0.062 0.000 1.018 115 E CA -0.614 55.815 56.400 0.049 0.000 0.817 115 E CB 1.696 31.412 29.700 0.027 0.000 1.078 115 E HN 0.975 nan 8.360 nan 0.000 0.396 116 V N 1.617 121.576 119.914 0.075 0.000 2.973 116 V HA 0.297 4.389 4.120 -0.046 0.000 0.314 116 V C 1.009 177.111 176.094 0.013 0.000 1.066 116 V CA -0.333 61.993 62.300 0.045 0.000 1.021 116 V CB 1.548 33.391 31.823 0.032 0.000 1.076 116 V HN 0.693 nan 8.190 nan 0.000 0.462 117 S N 1.300 116.996 115.700 -0.008 0.000 2.436 117 S HA 0.342 4.784 4.470 -0.046 0.000 0.228 117 S C 0.710 175.295 174.600 -0.025 0.000 1.014 117 S CA 0.835 59.026 58.200 -0.015 0.000 0.950 117 S CB -0.630 62.557 63.200 -0.022 0.000 0.784 117 S HN 1.707 nan 8.310 nan 0.000 0.504 118 G N 0.025 108.800 108.800 -0.041 0.000 2.667 118 G HA2 0.535 4.467 3.960 -0.046 0.000 0.294 118 G HA3 0.535 4.467 3.960 -0.046 0.000 0.294 118 G C -1.765 173.086 174.900 -0.081 0.000 1.467 118 G CA -0.797 44.270 45.100 -0.055 0.000 0.852 118 G HN 0.255 nan 8.290 nan 0.000 0.521 119 L N 0.765 121.940 121.223 -0.080 0.000 2.286 119 L HA 0.447 4.759 4.340 -0.046 0.000 0.265 119 L C 1.926 178.691 176.870 -0.176 0.000 1.012 119 L CA -1.177 53.597 54.840 -0.110 0.000 0.818 119 L CB 2.107 44.137 42.059 -0.048 0.000 1.337 119 L HN 0.561 nan 8.230 nan 0.000 0.438 120 V N -2.716 117.035 119.914 -0.272 0.000 2.720 120 V HA -0.056 4.036 4.120 -0.046 0.000 0.256 120 V C 0.158 175.738 176.094 -0.857 0.000 1.082 120 V CA 1.174 63.149 62.300 -0.541 0.000 1.101 120 V CB -1.008 30.424 31.823 -0.652 0.000 0.693 120 V HN 0.385 nan 8.190 nan 0.000 0.479 121 F N -0.123 119.734 119.950 -0.156 0.000 2.576 121 F HA 0.602 5.098 4.527 -0.052 0.000 0.313 121 F C -1.592 174.163 175.800 -0.076 0.000 1.078 121 F CA -2.331 55.578 58.000 -0.151 0.000 0.921 121 F CB 1.592 40.424 39.000 -0.280 0.000 1.232 121 F HN -0.258 nan 8.300 nan 0.000 0.459 122 P HA -0.083 nan 4.420 nan 0.000 0.226 122 P C 0.424 177.770 177.300 0.077 0.000 1.153 122 P CA 1.234 64.377 63.100 0.071 0.000 0.777 122 P CB 0.306 32.042 31.700 0.059 0.000 0.794 123 E N -0.515 119.750 120.200 0.108 0.000 2.435 123 E HA 0.080 4.402 4.350 -0.046 0.000 0.195 123 E C 0.707 177.355 176.600 0.080 0.000 1.029 123 E CA 0.079 56.530 56.400 0.085 0.000 0.865 123 E CB -0.403 29.351 29.700 0.090 0.000 0.833 123 E HN 0.306 nan 8.360 nan 0.000 0.510 124 L N 0.972 122.252 121.223 0.095 0.000 2.380 124 L HA 0.167 4.479 4.340 -0.046 0.000 0.273 124 L C 0.937 177.838 176.870 0.051 0.000 1.138 124 L CA -0.006 54.882 54.840 0.080 0.000 0.832 124 L CB 0.820 42.936 42.059 0.095 0.000 1.124 124 L HN 0.122 nan 8.230 nan 0.000 0.454 125 L N 3.343 124.592 121.223 0.044 0.000 2.701 125 L HA 0.323 4.635 4.340 -0.046 0.000 0.238 125 L C -0.077 176.814 176.870 0.035 0.000 1.106 125 L CA 0.153 55.014 54.840 0.035 0.000 0.898 125 L CB 1.206 43.284 42.059 0.031 0.000 1.188 125 L HN 0.417 nan 8.230 nan 0.000 0.508 126 V N -0.166 119.770 119.914 0.037 0.000 3.077 126 V HA 0.429 4.522 4.120 -0.046 0.000 0.299 126 V C -1.955 174.168 176.094 0.047 0.000 1.276 126 V CA -0.381 61.943 62.300 0.039 0.000 0.993 126 V CB 2.713 34.543 31.823 0.012 0.000 1.076 126 V HN 0.201 nan 8.190 nan 0.000 0.434 127 E N 4.620 124.869 120.200 0.082 0.000 2.292 127 E HA 0.670 4.993 4.350 -0.046 0.000 0.272 127 E C -1.775 174.898 176.600 0.121 0.000 0.881 127 E CA -0.674 55.779 56.400 0.088 0.000 0.754 127 E CB 2.080 31.828 29.700 0.080 0.000 1.201 127 E HN 0.701 nan 8.360 nan 0.000 0.425 128 I N 3.080 123.679 120.570 0.049 0.000 2.436 128 I HA 0.259 4.402 4.170 -0.046 0.000 0.289 128 I C -0.831 175.293 176.117 0.011 0.000 1.010 128 I CA -0.948 60.362 61.300 0.016 0.000 1.098 128 I CB 1.779 39.753 38.000 -0.044 0.000 1.266 128 I HN 0.497 nan 8.210 nan 0.000 0.434 129 D N 6.017 126.442 120.400 0.042 0.000 2.396 129 D HA 0.530 5.142 4.640 -0.046 0.000 0.225 129 D C -0.520 175.694 176.300 -0.143 0.000 1.121 129 D CA -0.043 53.927 54.000 -0.051 0.000 0.853 129 D CB 1.291 42.143 40.800 0.086 0.000 1.043 129 D HN 0.603 nan 8.370 nan 0.000 0.500 130 A N 3.760 126.428 122.820 -0.253 0.000 2.324 130 A HA 0.665 4.957 4.320 -0.046 0.000 0.330 130 A C -1.255 176.102 177.584 -0.378 0.000 1.165 130 A CA -0.776 51.153 52.037 -0.181 0.000 0.813 130 A CB 0.636 19.584 19.000 -0.087 0.000 1.197 130 A HN 0.585 nan 8.150 nan 0.000 0.484 131 W N 1.030 122.175 121.300 -0.258 0.000 2.600 131 W HA 0.657 5.292 4.660 -0.042 0.000 0.325 131 W C 0.055 176.173 176.519 -0.669 0.000 1.034 131 W CA 0.014 57.080 57.345 -0.465 0.000 1.226 131 W CB 2.189 31.231 29.460 -0.696 0.000 1.379 131 W HN 0.990 nan 8.180 nan 0.000 0.466 132 A N 3.056 125.816 122.820 -0.099 0.000 2.572 132 A HA 0.943 5.235 4.320 -0.046 0.000 0.295 132 A C -1.312 176.465 177.584 0.321 0.000 1.072 132 A CA -1.137 50.955 52.037 0.092 0.000 0.691 132 A CB 1.870 20.900 19.000 0.050 0.000 1.291 132 A HN 0.670 nan 8.150 nan 0.000 0.404 133 R N 1.155 121.848 120.500 0.322 0.000 2.575 133 R HA 0.437 4.750 4.340 -0.046 0.000 0.293 133 R C 0.030 176.391 176.300 0.102 0.000 0.983 133 R CA -0.661 55.570 56.100 0.218 0.000 0.887 133 R CB 1.552 31.971 30.300 0.198 0.000 1.184 133 R HN 0.698 nan 8.270 nan 0.000 0.445 134 L N 1.960 123.223 121.223 0.067 0.000 2.465 134 L HA -0.081 4.231 4.340 -0.046 0.000 0.224 134 L C 0.956 177.851 176.870 0.043 0.000 1.145 134 L CA 0.901 55.760 54.840 0.032 0.000 0.834 134 L CB -0.181 41.902 42.059 0.039 0.000 0.944 134 L HN 0.655 nan 8.230 nan 0.000 0.451 135 D N 0.402 120.831 120.400 0.048 0.000 2.340 135 D HA 0.065 4.677 4.640 -0.046 0.000 0.217 135 D C 0.606 176.934 176.300 0.047 0.000 1.081 135 D CA -0.068 53.960 54.000 0.046 0.000 0.842 135 D CB -0.017 40.803 40.800 0.034 0.000 0.934 135 D HN 0.404 nan 8.370 nan 0.000 0.511 136 I N -3.250 117.351 120.570 0.052 0.000 2.957 136 I HA 0.697 4.839 4.170 -0.046 0.000 0.310 136 I C -1.491 174.677 176.117 0.085 0.000 1.063 136 I CA -1.036 60.299 61.300 0.059 0.000 1.033 136 I CB 2.607 40.638 38.000 0.052 0.000 1.230 136 I HN -0.356 nan 8.210 nan 0.000 0.447 137 D N 3.474 123.939 120.400 0.107 0.000 2.602 137 D HA 0.302 4.914 4.640 -0.046 0.000 0.245 137 D C 0.029 176.393 176.300 0.107 0.000 1.325 137 D CA -0.446 53.655 54.000 0.168 0.000 0.952 137 D CB 1.965 42.902 40.800 0.229 0.000 1.317 137 D HN 0.562 nan 8.370 nan 0.000 0.577 138 L N 3.051 124.334 121.223 0.099 0.000 2.362 138 L HA 0.083 4.395 4.340 -0.046 0.000 0.219 138 L C 2.410 179.295 176.870 0.026 0.000 1.134 138 L CA 1.346 56.216 54.840 0.051 0.000 0.807 138 L CB -0.548 41.531 42.059 0.033 0.000 0.927 138 L HN 0.611 nan 8.230 nan 0.000 0.447 139 A N -0.650 122.199 122.820 0.048 0.000 2.070 139 A HA -0.137 4.155 4.320 -0.046 0.000 0.220 139 A C 1.562 179.151 177.584 0.009 0.000 1.159 139 A CA 1.360 53.407 52.037 0.016 0.000 0.656 139 A CB -0.433 18.580 19.000 0.021 0.000 0.800 139 A HN 0.479 nan 8.150 nan 0.000 0.453 140 N N -0.684 118.030 118.700 0.023 0.000 2.321 140 N HA 0.106 4.818 4.740 -0.046 0.000 0.242 140 N C -0.514 175.003 175.510 0.012 0.000 1.141 140 N CA -0.126 52.934 53.050 0.016 0.000 0.864 140 N CB -0.233 38.269 38.487 0.024 0.000 1.100 140 N HN 0.385 nan 8.380 nan 0.000 0.510 141 C N 1.632 120.936 119.300 0.007 0.000 2.648 141 C HA 0.098 4.530 4.460 -0.046 0.000 0.419 141 C C 0.741 175.731 174.990 0.000 0.000 1.352 141 C CA -0.481 58.539 59.018 0.003 0.000 1.816 141 C CB -0.412 27.327 27.740 -0.002 0.000 2.598 141 C HN 0.444 nan 8.230 nan 0.000 0.598 142 D N 0.000 120.400 120.400 0.001 0.000 6.856 142 D HA 0.000 4.612 4.640 -0.046 0.000 0.175 142 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 142 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683