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 3myb_1_C DATA FIRST_RESID 3 DATA SEQUENCE EPLLLQDRDE RGVVTLTLNR PQAFNALSEA MLAALGEAFG TLAEDESVRA DATA SEQUENCE VVLAASGKAF CAGHDLKEMR AEPSREYYEK LFARCTDVML AIQRLPAPVI DATA SEQUENCE ARVHGIATAA GCQLVAMCDL AVATRDARFA VSGINVGLFC STPGVALSRN DATA SEQUENCE VGRKAAFEML VTGEFVSADD AKGLGLVNRV VAPKALDDEI EAMVSKIVAK DATA SEQUENCE PRAAVAMGKA LFYRQIETDI ESAYADAGTT MACNMMDPSA LEGVSAFLEK DATA SEQUENCE RRPEWHTPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.588 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 4 P HA 0.166 nan 4.420 nan 0.000 0.269 4 P C 0.637 177.924 177.300 -0.022 0.000 1.209 4 P CA -0.334 62.754 63.100 -0.020 0.000 0.776 4 P CB 0.682 32.370 31.700 -0.021 0.000 0.876 5 L N 0.579 121.790 121.223 -0.019 0.000 2.275 5 L HA -0.010 4.329 4.340 -0.000 0.000 0.215 5 L C 0.799 177.654 176.870 -0.025 0.000 1.119 5 L CA 0.802 55.629 54.840 -0.021 0.000 0.790 5 L CB -0.283 41.768 42.059 -0.012 0.000 0.919 5 L HN 0.331 nan 8.230 nan 0.000 0.443 6 L N 0.237 121.444 121.223 -0.027 0.000 2.441 6 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 6 L C -0.617 176.230 176.870 -0.039 0.000 0.973 6 L CA -0.214 54.605 54.840 -0.035 0.000 0.842 6 L CB 1.496 43.533 42.059 -0.036 0.000 1.239 6 L HN -0.152 nan 8.230 nan 0.000 0.406 7 L N 3.972 125.172 121.223 -0.038 0.000 2.399 7 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 7 L C -0.182 176.660 176.870 -0.047 0.000 1.114 7 L CA -0.306 54.512 54.840 -0.037 0.000 0.804 7 L CB 1.288 43.328 42.059 -0.031 0.000 1.146 7 L HN 0.665 nan 8.230 nan 0.000 0.451 8 Q N 1.967 121.740 119.800 -0.046 0.000 2.269 8 Q HA 0.328 4.668 4.340 -0.000 0.000 0.263 8 Q C -1.990 173.985 176.000 -0.040 0.000 0.983 8 Q CA -0.578 55.192 55.803 -0.055 0.000 0.777 8 Q CB 1.986 30.681 28.738 -0.071 0.000 1.273 8 Q HN 0.558 nan 8.270 nan 0.000 0.440 9 D N 3.116 123.495 120.400 -0.035 0.000 2.575 9 D HA 0.445 5.084 4.640 -0.000 0.000 0.236 9 D C -1.103 175.184 176.300 -0.022 0.000 1.075 9 D CA -0.526 53.459 54.000 -0.024 0.000 0.860 9 D CB 2.188 42.978 40.800 -0.018 0.000 1.475 9 D HN 0.432 nan 8.370 nan 0.000 0.474 10 R N 1.470 121.960 120.500 -0.017 0.000 2.628 10 R HA 0.246 4.586 4.340 -0.000 0.000 0.288 10 R C -0.870 175.426 176.300 -0.005 0.000 0.980 10 R CA -0.591 55.502 56.100 -0.012 0.000 0.891 10 R CB 1.542 31.833 30.300 -0.015 0.000 1.188 10 R HN 0.483 nan 8.270 nan 0.000 0.450 11 D N 2.470 122.870 120.400 -0.000 0.000 2.511 11 D HA 0.105 4.745 4.640 -0.000 0.000 0.276 11 D C 0.685 176.989 176.300 0.006 0.000 1.220 11 D CA 0.051 54.053 54.000 0.004 0.000 1.077 11 D CB 0.277 41.082 40.800 0.007 0.000 1.126 11 D HN 0.595 nan 8.370 nan 0.000 0.583 12 E N -1.208 118.997 120.200 0.009 0.000 2.502 12 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 12 E C 1.720 178.331 176.600 0.017 0.000 1.062 12 E CA 0.291 56.698 56.400 0.012 0.000 0.867 12 E CB -0.697 29.010 29.700 0.013 0.000 0.888 12 E HN 0.457 nan 8.360 nan 0.000 0.510 13 R N -1.522 118.988 120.500 0.018 0.000 2.362 13 R HA 0.315 4.655 4.340 -0.000 0.000 0.227 13 R C 1.303 177.614 176.300 0.019 0.000 0.905 13 R CA 0.406 56.519 56.100 0.023 0.000 1.067 13 R CB 0.759 31.073 30.300 0.024 0.000 1.078 13 R HN 0.446 nan 8.270 nan 0.000 0.516 14 G N 1.068 109.876 108.800 0.014 0.000 2.132 14 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 14 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 14 G C -0.007 174.899 174.900 0.010 0.000 0.989 14 G CA -0.078 45.028 45.100 0.011 0.000 0.676 14 G HN 0.120 nan 8.290 nan 0.000 0.522 15 V N 1.009 120.929 119.914 0.010 0.000 2.383 15 V HA 0.556 4.676 4.120 -0.000 0.000 0.275 15 V C 0.616 176.713 176.094 0.004 0.000 1.036 15 V CA -0.713 61.594 62.300 0.012 0.000 0.889 15 V CB 1.705 33.538 31.823 0.016 0.000 0.985 15 V HN 0.240 nan 8.190 nan 0.000 0.459 16 V N 4.274 124.188 119.914 0.001 0.000 2.398 16 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 16 V C 0.381 176.468 176.094 -0.012 0.000 1.026 16 V CA -0.293 61.997 62.300 -0.017 0.000 0.868 16 V CB 1.888 33.686 31.823 -0.041 0.000 0.982 16 V HN 0.915 nan 8.190 nan 0.000 0.443 17 T N 6.928 121.473 114.554 -0.015 0.000 2.743 17 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 17 T C -0.282 174.401 174.700 -0.027 0.000 0.972 17 T CA -0.221 61.876 62.100 -0.004 0.000 0.967 17 T CB 0.464 69.334 68.868 0.004 0.000 0.926 17 T HN 0.350 nan 8.240 nan 0.000 0.459 18 L N 3.765 124.970 121.223 -0.029 0.000 2.272 18 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 18 L C 0.257 177.121 176.870 -0.010 0.000 1.032 18 L CA -0.645 54.163 54.840 -0.054 0.000 0.810 18 L CB 1.127 43.112 42.059 -0.122 0.000 1.205 18 L HN 0.565 nan 8.230 nan 0.000 0.422 19 T N 4.390 118.931 114.554 -0.022 0.000 2.788 19 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 19 T C 0.166 174.845 174.700 -0.034 0.000 1.009 19 T CA -0.580 61.511 62.100 -0.015 0.000 0.949 19 T CB 0.730 69.588 68.868 -0.018 0.000 0.946 19 T HN 0.303 nan 8.240 nan 0.000 0.453 20 L N 3.671 124.863 121.223 -0.053 0.000 2.559 20 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 20 L C 0.922 177.759 176.870 -0.055 0.000 1.205 20 L CA -0.029 54.767 54.840 -0.073 0.000 0.907 20 L CB -0.065 41.904 42.059 -0.150 0.000 1.153 20 L HN 0.587 nan 8.230 nan 0.000 0.490 21 N N 2.958 121.630 118.700 -0.046 0.000 2.642 21 N HA 0.188 4.928 4.740 -0.000 0.000 0.308 21 N C -0.667 174.818 175.510 -0.041 0.000 1.914 21 N CA -0.353 52.673 53.050 -0.039 0.000 0.893 21 N CB 0.440 38.907 38.487 -0.034 0.000 1.322 21 N HN 0.438 nan 8.380 nan 0.000 0.490 22 R N 0.759 121.230 120.500 -0.048 0.000 2.868 22 R HA 0.286 4.625 4.340 -0.000 0.000 0.289 22 R C -1.756 174.488 176.300 -0.093 0.000 1.443 22 R CA -1.399 54.664 56.100 -0.062 0.000 1.651 22 R CB 1.117 31.386 30.300 -0.052 0.000 1.242 22 R HN 0.231 nan 8.270 nan 0.000 0.621 23 P HA -0.216 nan 4.420 nan 0.000 0.216 23 P C 0.719 177.861 177.300 -0.264 0.000 1.150 23 P CA 1.368 64.407 63.100 -0.102 0.000 0.837 23 P CB 0.416 32.083 31.700 -0.056 0.000 0.786 24 Q N -0.371 119.261 119.800 -0.281 0.000 2.230 24 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 24 Q C 2.030 177.631 176.000 -0.666 0.000 0.963 24 Q CA 1.257 56.799 55.803 -0.434 0.000 0.866 24 Q CB -0.401 28.195 28.738 -0.236 0.000 0.931 24 Q HN 0.208 nan 8.270 nan 0.000 0.452 25 A N -0.133 122.437 122.820 -0.417 0.000 2.278 25 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 25 A C -0.271 177.211 177.584 -0.169 0.000 1.213 25 A CA -0.288 51.585 52.037 -0.273 0.000 0.840 25 A CB -0.407 18.536 19.000 -0.095 0.000 0.866 25 A HN 0.407 nan 8.150 nan 0.000 0.489 26 F N -0.939 119.012 119.950 0.001 0.000 3.091 26 F HA -0.239 4.287 4.527 -0.000 0.000 0.288 26 F C 0.605 176.386 175.800 -0.032 0.000 0.907 26 F CA 0.560 58.556 58.000 -0.007 0.000 1.028 26 F CB -2.798 36.203 39.000 0.002 0.000 1.022 26 F HN 0.548 nan 8.300 nan 0.000 0.665 27 N N -2.574 116.143 118.700 0.028 0.000 2.725 27 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 27 N C 0.512 176.013 175.510 -0.015 0.000 1.103 27 N CA 0.887 53.924 53.050 -0.023 0.000 0.707 27 N CB -1.154 37.286 38.487 -0.079 0.000 1.043 27 N HN 0.847 nan 8.380 nan 0.000 0.553 28 A N 0.279 123.118 122.820 0.030 0.000 2.531 28 A HA 0.223 4.543 4.320 -0.000 0.000 0.236 28 A C 1.146 178.740 177.584 0.016 0.000 1.062 28 A CA 0.077 52.139 52.037 0.041 0.000 0.760 28 A CB 0.182 19.233 19.000 0.085 0.000 0.995 28 A HN 0.353 nan 8.150 nan 0.000 0.501 29 L N 3.705 124.924 121.223 -0.006 0.000 2.437 29 L HA 0.095 4.435 4.340 -0.000 0.000 0.243 29 L C 1.151 178.054 176.870 0.054 0.000 1.346 29 L CA -0.290 54.532 54.840 -0.031 0.000 1.233 29 L CB -1.298 40.668 42.059 -0.156 0.000 1.436 29 L HN 0.865 nan 8.230 nan 0.000 0.416 30 S N -0.982 114.765 115.700 0.078 0.000 2.580 30 S HA -0.001 4.468 4.470 -0.000 0.000 0.261 30 S C 1.102 175.770 174.600 0.114 0.000 1.366 30 S CA -0.417 57.852 58.200 0.115 0.000 0.996 30 S CB 1.078 64.326 63.200 0.081 0.000 0.902 30 S HN 0.543 nan 8.310 nan 0.000 0.566 31 E N 1.162 121.442 120.200 0.133 0.000 2.070 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 31 E C 2.370 179.013 176.600 0.072 0.000 1.004 31 E CA 1.480 57.946 56.400 0.109 0.000 0.805 31 E CB -0.557 29.216 29.700 0.121 0.000 0.744 31 E HN 0.801 nan 8.360 nan 0.000 0.451 32 A N 0.739 123.595 122.820 0.060 0.000 1.930 32 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 32 A C 2.095 179.698 177.584 0.032 0.000 1.175 32 A CA 1.443 53.504 52.037 0.039 0.000 0.627 32 A CB -0.381 18.637 19.000 0.029 0.000 0.815 32 A HN 0.200 nan 8.150 nan 0.000 0.443 33 M N -0.113 119.506 119.600 0.032 0.000 2.086 33 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 33 M C 1.827 178.145 176.300 0.031 0.000 1.067 33 M CA 1.586 56.899 55.300 0.021 0.000 1.116 33 M CB -0.633 31.974 32.600 0.012 0.000 1.348 33 M HN 0.355 nan 8.290 nan 0.000 0.407 34 L N -0.555 120.693 121.223 0.042 0.000 2.046 34 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 34 L C 2.529 179.432 176.870 0.056 0.000 1.077 34 L CA 1.165 56.035 54.840 0.050 0.000 0.747 34 L CB -1.110 40.984 42.059 0.059 0.000 0.896 34 L HN 0.434 nan 8.230 nan 0.000 0.432 35 A N -0.034 122.814 122.820 0.047 0.000 1.902 35 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 35 A C 2.533 180.139 177.584 0.037 0.000 1.181 35 A CA 1.676 53.737 52.037 0.041 0.000 0.623 35 A CB -0.681 18.339 19.000 0.034 0.000 0.818 35 A HN 0.397 nan 8.150 nan 0.000 0.443 36 A N -0.326 122.512 122.820 0.029 0.000 1.902 36 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 36 A C 2.177 179.774 177.584 0.021 0.000 1.181 36 A CA 1.510 53.555 52.037 0.014 0.000 0.623 36 A CB -0.584 18.417 19.000 0.002 0.000 0.818 36 A HN 0.464 nan 8.150 nan 0.000 0.443 37 L N -0.764 120.494 121.223 0.058 0.000 2.056 37 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 37 L C 2.852 179.848 176.870 0.209 0.000 1.078 37 L CA 1.094 56.014 54.840 0.133 0.000 0.749 37 L CB -0.738 41.439 42.059 0.198 0.000 0.901 37 L HN 0.483 nan 8.230 nan 0.000 0.433 38 G N -0.868 108.022 108.800 0.149 0.000 2.418 38 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 38 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 38 G C 1.534 176.500 174.900 0.110 0.000 1.158 38 G CA 0.520 45.704 45.100 0.140 0.000 0.771 38 G HN 0.282 nan 8.290 nan 0.000 0.545 39 E N 1.069 121.306 120.200 0.061 0.000 2.072 39 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 39 E C 2.837 179.441 176.600 0.006 0.000 0.985 39 E CA 1.157 57.575 56.400 0.030 0.000 0.801 39 E CB -0.347 29.359 29.700 0.011 0.000 0.750 39 E HN 0.275 nan 8.360 nan 0.000 0.452 40 A N 0.316 123.113 122.820 -0.038 0.000 1.877 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 40 A C 2.078 179.551 177.584 -0.185 0.000 1.186 40 A CA 1.379 53.323 52.037 -0.155 0.000 0.620 40 A CB -0.996 17.837 19.000 -0.278 0.000 0.822 40 A HN 0.274 nan 8.150 nan 0.000 0.443 41 F N 0.463 120.416 119.950 0.005 0.000 2.234 41 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 41 F C 2.599 178.401 175.800 0.004 0.000 1.087 41 F CA 0.887 58.890 58.000 0.005 0.000 1.340 41 F CB -0.809 38.194 39.000 0.004 0.000 1.031 41 F HN 0.279 nan 8.300 nan 0.000 0.500 42 G N -1.011 107.880 108.800 0.153 0.000 2.402 42 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.216 42 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.216 42 G C 1.743 176.675 174.900 0.054 0.000 1.162 42 G CA 1.453 46.607 45.100 0.090 0.000 0.777 42 G HN 0.293 nan 8.290 nan 0.000 0.539 43 T N 1.272 115.842 114.554 0.028 0.000 2.812 43 T HA 0.032 4.381 4.350 -0.000 0.000 0.264 43 T C 2.441 177.147 174.700 0.009 0.000 1.042 43 T CA 0.661 62.766 62.100 0.008 0.000 1.140 43 T CB -0.181 68.679 68.868 -0.013 0.000 0.870 43 T HN 0.131 nan 8.240 nan 0.000 0.445 44 L N 0.975 122.199 121.223 0.001 0.000 2.131 44 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 44 L C 2.951 179.848 176.870 0.045 0.000 1.092 44 L CA 1.020 55.864 54.840 0.008 0.000 0.759 44 L CB -0.620 41.427 42.059 -0.020 0.000 0.903 44 L HN 0.232 nan 8.230 nan 0.000 0.435 45 A N -0.597 122.266 122.820 0.071 0.000 2.070 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 45 A C 2.023 179.633 177.584 0.043 0.000 1.159 45 A CA 1.297 53.375 52.037 0.068 0.000 0.656 45 A CB -0.203 18.843 19.000 0.076 0.000 0.800 45 A HN 0.325 nan 8.150 nan 0.000 0.453 46 E N 0.035 120.255 120.200 0.033 0.000 2.479 46 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 46 E C -0.512 176.099 176.600 0.018 0.000 1.049 46 E CA 0.117 56.531 56.400 0.024 0.000 0.870 46 E CB 0.064 29.776 29.700 0.020 0.000 0.944 46 E HN 0.514 nan 8.360 nan 0.000 0.492 47 D N 1.027 121.438 120.400 0.018 0.000 2.454 47 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 47 D C 0.507 176.816 176.300 0.014 0.000 1.081 47 D CA -0.154 53.854 54.000 0.013 0.000 0.864 47 D CB 0.677 41.482 40.800 0.008 0.000 1.040 47 D HN -0.132 nan 8.370 nan 0.000 0.517 48 E N 1.035 121.243 120.200 0.012 0.000 2.409 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 48 E C 1.526 178.131 176.600 0.008 0.000 1.024 48 E CA 0.526 56.933 56.400 0.011 0.000 0.861 48 E CB 0.243 29.948 29.700 0.008 0.000 0.788 48 E HN 0.473 nan 8.360 nan 0.000 0.521 49 S N 0.013 115.718 115.700 0.009 0.000 2.527 49 S HA 0.008 4.478 4.470 -0.000 0.000 0.222 49 S C 0.976 175.581 174.600 0.009 0.000 0.985 49 S CA -0.257 57.948 58.200 0.009 0.000 0.921 49 S CB -0.002 63.204 63.200 0.009 0.000 0.772 49 S HN -0.092 nan 8.310 nan 0.000 0.529 50 V N 3.266 123.186 119.914 0.010 0.000 2.521 50 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 50 V C 1.216 177.318 176.094 0.014 0.000 1.034 50 V CA -0.201 62.106 62.300 0.012 0.000 1.045 50 V CB 0.727 32.560 31.823 0.016 0.000 0.974 50 V HN 0.388 nan 8.190 nan 0.000 0.480 51 R N 2.919 123.427 120.500 0.013 0.000 2.221 51 R HA 0.548 4.888 4.340 -0.000 0.000 0.195 51 R C 0.320 176.629 176.300 0.016 0.000 0.956 51 R CA 0.823 56.929 56.100 0.009 0.000 1.064 51 R CB 0.476 30.780 30.300 0.007 0.000 1.049 51 R HN 0.764 nan 8.270 nan 0.000 0.534 52 A N -0.083 122.752 122.820 0.025 0.000 2.605 52 A HA 0.596 4.915 4.320 -0.000 0.000 0.294 52 A C -1.478 176.134 177.584 0.046 0.000 1.062 52 A CA -0.536 51.523 52.037 0.037 0.000 0.682 52 A CB 1.585 20.603 19.000 0.029 0.000 1.278 52 A HN -0.118 nan 8.150 nan 0.000 0.410 53 V N 1.063 121.020 119.914 0.071 0.000 2.540 53 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 53 V C -0.493 175.658 176.094 0.094 0.000 1.035 53 V CA -0.617 61.731 62.300 0.080 0.000 0.873 53 V CB 1.716 33.618 31.823 0.131 0.000 0.992 53 V HN 0.754 nan 8.190 nan 0.000 0.428 54 V N 5.785 125.744 119.914 0.076 0.000 2.370 54 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 54 V C -0.278 175.887 176.094 0.118 0.000 1.029 54 V CA -0.508 61.847 62.300 0.092 0.000 0.870 54 V CB 1.540 33.403 31.823 0.068 0.000 0.984 54 V HN 0.657 nan 8.190 nan 0.000 0.451 55 L N 6.198 127.528 121.223 0.179 0.000 2.270 55 L HA 0.790 5.130 4.340 -0.000 0.000 0.286 55 L C 0.309 177.359 176.870 0.301 0.000 1.059 55 L CA 0.348 55.327 54.840 0.232 0.000 0.839 55 L CB 0.378 42.626 42.059 0.314 0.000 1.221 55 L HN 0.745 nan 8.230 nan 0.000 0.431 56 A N 4.044 126.986 122.820 0.203 0.000 2.312 56 A HA 1.023 5.343 4.320 -0.000 0.000 0.310 56 A C -0.852 176.804 177.584 0.120 0.000 1.139 56 A CA -0.106 52.059 52.037 0.213 0.000 0.886 56 A CB 1.416 20.477 19.000 0.102 0.000 1.350 56 A HN 1.043 nan 8.150 nan 0.000 0.479 57 A N -0.129 122.764 122.820 0.122 0.000 2.547 57 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 57 A C -0.103 177.506 177.584 0.043 0.000 1.056 57 A CA 0.178 52.246 52.037 0.053 0.000 0.688 57 A CB 0.836 19.841 19.000 0.009 0.000 1.282 57 A HN 2.119 nan 8.150 nan 0.000 0.400 58 S N 1.124 116.834 115.700 0.017 0.000 2.617 58 S HA 0.771 5.241 4.470 -0.000 0.000 0.269 58 S C 0.810 175.460 174.600 0.083 0.000 1.292 58 S CA 0.590 58.791 58.200 0.003 0.000 1.010 58 S CB 0.883 64.074 63.200 -0.015 0.000 0.944 58 S HN 2.807 nan 8.310 nan 0.000 0.536 59 G N 1.133 109.974 108.800 0.068 0.000 2.642 59 G HA2 0.036 3.996 3.960 -0.000 0.000 0.231 59 G HA3 0.036 3.996 3.960 -0.000 0.000 0.231 59 G C 0.571 175.633 174.900 0.270 0.000 1.338 59 G CA 0.738 45.911 45.100 0.122 0.000 0.883 59 G HN 1.551 nan 8.290 nan 0.000 0.570 60 K N -0.869 119.688 120.400 0.261 0.000 2.228 60 K HA 0.745 5.065 4.320 -0.000 0.000 0.202 60 K C 1.556 178.249 176.600 0.154 0.000 1.051 60 K CA 2.415 58.846 56.287 0.240 0.000 0.960 60 K CB -0.211 32.413 32.500 0.208 0.000 0.743 60 K HN 2.352 nan 8.250 nan 0.000 0.458 61 A N -0.876 122.072 122.820 0.213 0.000 2.306 61 A HA 0.677 4.997 4.320 -0.000 0.000 0.330 61 A C 0.661 178.254 177.584 0.015 0.000 1.146 61 A CA -0.581 51.488 52.037 0.053 0.000 0.827 61 A CB 0.574 19.680 19.000 0.177 0.000 1.178 61 A HN 0.362 nan 8.150 nan 0.000 0.490 62 F N 1.367 121.181 119.950 -0.226 0.000 2.053 62 F HA 0.184 4.711 4.527 -0.000 0.000 0.292 62 F C 0.798 176.623 175.800 0.041 0.000 1.125 62 F CA 1.308 59.269 58.000 -0.065 0.000 1.193 62 F CB 0.043 38.971 39.000 -0.119 0.000 0.996 62 F HN 0.673 nan 8.300 nan 0.000 0.470 63 C N 0.167 119.458 119.300 -0.015 0.000 3.094 63 C HA 0.614 5.074 4.460 -0.000 0.000 0.414 63 C C 0.802 175.825 174.990 0.054 0.000 0.993 63 C CA -0.481 58.497 59.018 -0.067 0.000 1.217 63 C CB 0.251 27.853 27.740 -0.229 0.000 1.603 63 C HN 0.682 nan 8.230 nan 0.000 0.564 64 A N 3.552 126.413 122.820 0.069 0.000 2.208 64 A HA 0.588 4.908 4.320 -0.000 0.000 0.209 64 A C 1.509 179.123 177.584 0.050 0.000 1.161 64 A CA 1.756 53.835 52.037 0.069 0.000 0.782 64 A CB -0.747 18.332 19.000 0.132 0.000 0.816 64 A HN 2.800 nan 8.150 nan 0.000 0.477 65 G N -1.366 107.452 108.800 0.030 0.000 2.451 65 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.208 65 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.208 65 G C -0.361 174.544 174.900 0.009 0.000 1.248 65 G CA -0.239 44.861 45.100 0.000 0.000 0.989 65 G HN 0.503 nan 8.290 nan 0.000 0.559 66 H N 1.237 120.343 119.070 0.061 0.000 2.929 66 H HA 0.134 4.690 4.556 -0.000 0.000 0.358 66 H C 0.198 175.589 175.328 0.104 0.000 1.111 66 H CA 1.038 57.148 56.048 0.103 0.000 1.409 66 H CB 0.636 30.489 29.762 0.152 0.000 1.373 66 H HN 0.503 nan 8.280 nan 0.000 0.610 67 D N 3.308 123.871 120.400 0.271 0.000 2.374 67 D HA -0.005 4.635 4.640 -0.000 0.000 0.240 67 D C 1.259 177.675 176.300 0.194 0.000 1.229 67 D CA -0.125 53.989 54.000 0.190 0.000 0.895 67 D CB 0.359 41.252 40.800 0.155 0.000 1.046 67 D HN 0.448 nan 8.370 nan 0.000 0.498 68 L N 3.705 125.022 121.223 0.157 0.000 2.093 68 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 68 L C 2.569 179.509 176.870 0.116 0.000 1.085 68 L CA 0.786 55.707 54.840 0.135 0.000 0.755 68 L CB -0.259 41.860 42.059 0.101 0.000 0.904 68 L HN 0.388 nan 8.230 nan 0.000 0.435 69 K N 0.713 121.172 120.400 0.098 0.000 2.032 69 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 69 K C 2.059 178.703 176.600 0.073 0.000 1.048 69 K CA 1.931 58.262 56.287 0.073 0.000 0.927 69 K CB -0.035 32.499 32.500 0.058 0.000 0.712 69 K HN 0.262 nan 8.250 nan 0.000 0.441 70 E N 0.232 120.488 120.200 0.093 0.000 2.051 70 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 70 E C 2.127 178.790 176.600 0.105 0.000 0.991 70 E CA 1.372 57.824 56.400 0.087 0.000 0.799 70 E CB -0.035 29.738 29.700 0.122 0.000 0.748 70 E HN 0.337 nan 8.360 nan 0.000 0.449 71 M N -0.025 119.701 119.600 0.210 0.000 2.108 71 M HA -0.188 4.291 4.480 -0.000 0.000 0.261 71 M C 2.465 178.922 176.300 0.262 0.000 1.066 71 M CA 1.465 56.971 55.300 0.342 0.000 1.107 71 M CB -0.132 32.687 32.600 0.365 0.000 1.356 71 M HN -0.058 nan 8.290 nan 0.000 0.406 72 R N 0.687 121.283 120.500 0.161 0.000 2.189 72 R HA 0.037 4.376 4.340 -0.000 0.000 0.218 72 R C 1.726 178.057 176.300 0.052 0.000 1.074 72 R CA 1.390 57.565 56.100 0.125 0.000 0.991 72 R CB -0.550 29.800 30.300 0.083 0.000 0.883 72 R HN 0.344 nan 8.270 nan 0.000 0.457 73 A N 0.005 122.822 122.820 -0.005 0.000 2.206 73 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 73 A C 0.007 177.491 177.584 -0.167 0.000 1.158 73 A CA 0.646 52.641 52.037 -0.070 0.000 0.761 73 A CB 0.091 19.048 19.000 -0.072 0.000 0.801 73 A HN 0.196 nan 8.150 nan 0.000 0.473 74 E N 0.538 120.583 120.200 -0.259 0.000 3.651 74 E HA 0.184 4.533 4.350 -0.000 0.000 0.220 74 E C -2.805 173.532 176.600 -0.438 0.000 1.222 74 E CA -1.735 54.361 56.400 -0.507 0.000 1.114 74 E CB 0.657 29.625 29.700 -1.220 0.000 1.278 74 E HN 0.328 nan 8.360 nan 0.000 0.412 75 P HA 0.064 nan 4.420 nan 0.000 0.244 75 P C -0.275 176.971 177.300 -0.090 0.000 1.769 75 P CA 0.137 63.226 63.100 -0.019 0.000 1.102 75 P CB 0.165 31.905 31.700 0.066 0.000 1.937 76 S N 2.221 117.758 115.700 -0.271 0.000 2.571 76 S HA 0.386 4.856 4.470 -0.000 0.000 0.284 76 S C 1.086 175.607 174.600 -0.131 0.000 1.128 76 S CA -0.717 57.390 58.200 -0.156 0.000 0.970 76 S CB 1.950 65.059 63.200 -0.152 0.000 1.039 76 S HN 0.067 nan 8.310 nan 0.000 0.485 77 R N 3.025 123.531 120.500 0.012 0.000 2.083 77 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 77 R C 1.880 178.178 176.300 -0.003 0.000 1.137 77 R CA 2.691 58.833 56.100 0.070 0.000 0.951 77 R CB -0.777 29.561 30.300 0.063 0.000 0.851 77 R HN 0.826 nan 8.270 nan 0.000 0.434 78 E N -0.865 119.316 120.200 -0.032 0.000 2.085 78 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 78 E C 1.844 178.381 176.600 -0.105 0.000 0.994 78 E CA 1.574 57.944 56.400 -0.049 0.000 0.801 78 E CB -0.616 29.065 29.700 -0.030 0.000 0.743 78 E HN 0.517 nan 8.360 nan 0.000 0.453 79 Y N -0.221 119.921 120.300 -0.263 0.000 2.128 79 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 79 Y C 1.668 177.320 175.900 -0.415 0.000 1.154 79 Y CA 2.219 60.104 58.100 -0.359 0.000 1.149 79 Y CB -0.564 37.594 38.460 -0.504 0.000 0.976 79 Y HN 0.135 nan 8.280 nan 0.000 0.505 80 Y N 0.707 120.770 120.300 -0.395 0.000 2.200 80 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 80 Y C 2.481 177.873 175.900 -0.845 0.000 1.137 80 Y CA 1.320 58.908 58.100 -0.852 0.000 1.163 80 Y CB -0.833 37.264 38.460 -0.604 0.000 0.988 80 Y HN 0.154 nan 8.280 nan 0.000 0.518 81 E N 0.458 120.513 120.200 -0.240 0.000 2.070 81 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 81 E C 1.996 178.513 176.600 -0.139 0.000 1.004 81 E CA 1.280 57.615 56.400 -0.108 0.000 0.805 81 E CB -0.117 29.559 29.700 -0.039 0.000 0.744 81 E HN 0.366 nan 8.360 nan 0.000 0.451 82 K N 0.532 120.804 120.400 -0.213 0.000 2.167 82 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 82 K C 2.230 178.702 176.600 -0.214 0.000 1.052 82 K CA 0.174 56.358 56.287 -0.172 0.000 0.956 82 K CB -0.562 31.846 32.500 -0.153 0.000 0.735 82 K HN 0.086 nan 8.250 nan 0.000 0.451 83 L N 0.642 121.603 121.223 -0.437 0.000 2.017 83 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 83 L C 1.963 178.834 176.870 0.001 0.000 1.073 83 L CA 1.731 56.350 54.840 -0.368 0.000 0.745 83 L CB -0.599 41.020 42.059 -0.734 0.000 0.894 83 L HN -0.060 nan 8.230 nan 0.000 0.432 84 F N 0.078 119.993 119.950 -0.058 0.000 2.234 84 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 84 F C 2.578 178.396 175.800 0.029 0.000 1.087 84 F CA 0.592 58.603 58.000 0.020 0.000 1.340 84 F CB -1.840 37.155 39.000 -0.009 0.000 1.031 84 F HN 0.208 nan 8.300 nan 0.000 0.500 85 A N 0.238 123.150 122.820 0.154 0.000 1.902 85 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 85 A C 2.442 180.069 177.584 0.072 0.000 1.181 85 A CA 1.638 53.728 52.037 0.087 0.000 0.623 85 A CB -0.815 18.209 19.000 0.040 0.000 0.818 85 A HN 0.309 nan 8.150 nan 0.000 0.443 86 R N -0.673 119.864 120.500 0.061 0.000 2.081 86 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 86 R C 2.339 178.686 176.300 0.079 0.000 1.131 86 R CA 1.882 58.016 56.100 0.056 0.000 0.960 86 R CB -0.866 29.457 30.300 0.039 0.000 0.856 86 R HN 0.587 nan 8.270 nan 0.000 0.436 87 C N 0.356 119.738 119.300 0.137 0.000 2.432 87 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 87 C C 2.613 177.637 174.990 0.058 0.000 1.249 87 C CA 1.739 60.823 59.018 0.111 0.000 1.725 87 C CB -1.009 26.855 27.740 0.206 0.000 2.028 87 C HN 0.612 nan 8.230 nan 0.000 0.477 88 T N 0.670 115.268 114.554 0.073 0.000 2.720 88 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 88 T C 1.270 175.971 174.700 0.002 0.000 1.037 88 T CA 2.106 64.224 62.100 0.030 0.000 1.144 88 T CB -0.485 68.409 68.868 0.042 0.000 0.864 88 T HN 0.589 nan 8.240 nan 0.000 0.444 89 D N 0.626 121.035 120.400 0.014 0.000 2.149 89 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 89 D C 2.215 178.503 176.300 -0.020 0.000 0.990 89 D CA 0.627 54.627 54.000 0.001 0.000 0.839 89 D CB -0.536 40.273 40.800 0.016 0.000 0.948 89 D HN 0.220 nan 8.370 nan 0.000 0.460 90 V N 1.000 120.907 119.914 -0.011 0.000 2.358 90 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 90 V C 2.454 178.464 176.094 -0.139 0.000 1.047 90 V CA 1.171 63.449 62.300 -0.037 0.000 1.035 90 V CB -0.299 31.532 31.823 0.014 0.000 0.658 90 V HN 0.209 nan 8.190 nan 0.000 0.452 91 M N -0.733 118.804 119.600 -0.105 0.000 2.132 91 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 91 M C 2.218 178.414 176.300 -0.173 0.000 1.065 91 M CA 1.845 57.062 55.300 -0.137 0.000 1.122 91 M CB -1.045 31.508 32.600 -0.079 0.000 1.365 91 M HN 0.282 nan 8.290 nan 0.000 0.411 92 L N -0.331 120.815 121.223 -0.129 0.000 2.141 92 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 92 L C 2.722 179.497 176.870 -0.159 0.000 1.094 92 L CA 0.793 55.553 54.840 -0.132 0.000 0.763 92 L CB -0.855 41.156 42.059 -0.080 0.000 0.908 92 L HN 0.249 nan 8.230 nan 0.000 0.437 93 A N 0.492 123.214 122.820 -0.163 0.000 1.933 93 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 93 A C 2.205 179.592 177.584 -0.328 0.000 1.175 93 A CA 1.367 53.301 52.037 -0.171 0.000 0.628 93 A CB -0.570 18.373 19.000 -0.095 0.000 0.814 93 A HN 0.331 nan 8.150 nan 0.000 0.444 94 I N -0.826 119.417 120.570 -0.546 0.000 2.127 94 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 94 I C 2.798 178.726 176.117 -0.314 0.000 1.075 94 I CA 2.014 62.952 61.300 -0.604 0.000 1.334 94 I CB -0.324 37.337 38.000 -0.565 0.000 1.040 94 I HN 0.483 nan 8.210 nan 0.000 0.405 95 Q N 0.681 120.299 119.800 -0.305 0.000 2.291 95 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 95 Q C 2.108 177.956 176.000 -0.255 0.000 0.970 95 Q CA 1.152 56.727 55.803 -0.379 0.000 0.876 95 Q CB 0.156 28.603 28.738 -0.484 0.000 0.935 95 Q HN 0.408 nan 8.270 nan 0.000 0.455 96 R N -0.548 119.860 120.500 -0.153 0.000 2.280 96 R HA 0.106 4.445 4.340 -0.000 0.000 0.195 96 R C 0.040 176.335 176.300 -0.007 0.000 0.935 96 R CA -0.320 55.746 56.100 -0.057 0.000 1.033 96 R CB 0.156 30.430 30.300 -0.043 0.000 0.964 96 R HN 0.120 nan 8.270 nan 0.000 0.489 97 L N 3.012 124.229 121.223 -0.010 0.000 2.540 97 L HA 0.068 4.408 4.340 -0.000 0.000 0.276 97 L C -2.027 174.880 176.870 0.062 0.000 1.212 97 L CA -1.283 53.593 54.840 0.059 0.000 0.893 97 L CB 0.632 42.761 42.059 0.116 0.000 1.138 97 L HN -0.094 nan 8.230 nan 0.000 0.491 98 P HA 0.232 nan 4.420 nan 0.000 0.249 98 P C -1.118 176.210 177.300 0.047 0.000 1.593 98 P CA 0.174 63.306 63.100 0.052 0.000 0.896 98 P CB 0.120 31.844 31.700 0.040 0.000 1.581 99 A N -0.090 122.766 122.820 0.059 0.000 2.572 99 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 99 A C -3.128 174.494 177.584 0.063 0.000 1.072 99 A CA -2.047 50.020 52.037 0.051 0.000 0.691 99 A CB 0.992 20.024 19.000 0.054 0.000 1.291 99 A HN -0.178 nan 8.150 nan 0.000 0.404 100 P HA 0.364 nan 4.420 nan 0.000 0.271 100 P C -0.822 176.522 177.300 0.073 0.000 1.218 100 P CA -0.060 63.069 63.100 0.049 0.000 0.780 100 P CB 0.873 32.583 31.700 0.016 0.000 0.901 101 V N 4.652 124.615 119.914 0.081 0.000 2.444 101 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 101 V C 0.123 176.269 176.094 0.087 0.000 1.022 101 V CA -0.381 61.987 62.300 0.113 0.000 0.850 101 V CB 1.292 33.193 31.823 0.130 0.000 0.992 101 V HN 0.357 nan 8.190 nan 0.000 0.426 102 I N 3.997 124.622 120.570 0.092 0.000 2.389 102 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 102 I C 0.559 176.734 176.117 0.097 0.000 0.999 102 I CA -0.568 60.774 61.300 0.071 0.000 1.129 102 I CB 1.794 39.826 38.000 0.053 0.000 1.288 102 I HN 0.660 nan 8.210 nan 0.000 0.444 103 A N 6.620 129.485 122.820 0.075 0.000 2.409 103 A HA 0.427 4.746 4.320 -0.000 0.000 0.262 103 A C 0.153 177.753 177.584 0.027 0.000 1.113 103 A CA -0.336 51.745 52.037 0.073 0.000 0.790 103 A CB 0.303 19.282 19.000 -0.034 0.000 1.046 103 A HN 0.817 nan 8.150 nan 0.000 0.496 104 R N 3.140 123.706 120.500 0.109 0.000 2.247 104 R HA 0.475 4.814 4.340 -0.000 0.000 0.329 104 R C -1.673 174.698 176.300 0.120 0.000 1.014 104 R CA -0.249 55.918 56.100 0.111 0.000 0.907 104 R CB 0.545 30.940 30.300 0.160 0.000 1.146 104 R HN 0.455 nan 8.270 nan 0.000 0.499 105 V N 6.565 126.455 119.914 -0.041 0.000 2.294 105 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 105 V C 0.827 176.927 176.094 0.009 0.000 1.027 105 V CA -0.618 61.571 62.300 -0.186 0.000 0.823 105 V CB 0.802 32.429 31.823 -0.325 0.000 1.030 105 V HN 0.818 nan 8.190 nan 0.000 0.457 106 H N 2.729 121.826 119.070 0.045 0.000 2.652 106 H HA 0.494 5.050 4.556 -0.000 0.000 0.274 106 H C 0.401 175.731 175.328 0.004 0.000 1.021 106 H CA 0.525 56.593 56.048 0.033 0.000 1.187 106 H CB 1.413 31.215 29.762 0.066 0.000 1.505 106 H HN 0.611 nan 8.280 nan 0.000 0.530 107 G N 1.414 109.856 108.800 -0.596 0.000 2.731 107 G HA2 0.384 4.343 3.960 -0.000 0.000 0.309 107 G HA3 0.384 4.343 3.960 -0.000 0.000 0.309 107 G C -0.924 173.752 174.900 -0.374 0.000 1.273 107 G CA -0.502 44.328 45.100 -0.450 0.000 0.798 107 G HN 0.257 nan 8.290 nan 0.000 0.509 108 I N -0.592 119.799 120.570 -0.299 0.000 2.752 108 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 108 I C 0.325 176.370 176.117 -0.120 0.000 1.188 108 I CA -0.254 60.898 61.300 -0.247 0.000 1.427 108 I CB 0.862 38.773 38.000 -0.149 0.000 1.365 108 I HN 0.766 nan 8.210 nan 0.000 0.585 109 A N 4.790 127.518 122.820 -0.155 0.000 2.410 109 A HA 0.733 5.053 4.320 -0.000 0.000 0.289 109 A C -0.054 177.572 177.584 0.070 0.000 1.200 109 A CA -0.128 51.931 52.037 0.037 0.000 0.751 109 A CB 0.454 19.443 19.000 -0.017 0.000 1.161 109 A HN 0.956 nan 8.150 nan 0.000 0.459 110 T N -0.229 114.371 114.554 0.076 0.000 2.863 110 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 110 T C 0.627 175.330 174.700 0.005 0.000 1.009 110 T CA 0.466 62.578 62.100 0.020 0.000 0.989 110 T CB 1.446 70.300 68.868 -0.025 0.000 1.004 110 T HN 2.532 nan 8.240 nan 0.000 0.455 111 A N 2.630 125.428 122.820 -0.037 0.000 5.295 111 A HA -0.103 4.217 4.320 -0.000 0.000 0.313 111 A C 2.025 179.595 177.584 -0.023 0.000 1.912 111 A CA 1.720 53.725 52.037 -0.052 0.000 0.714 111 A CB -2.135 16.839 19.000 -0.045 0.000 1.319 111 A HN 2.358 nan 8.150 nan 0.000 0.375 112 A N -0.924 121.883 122.820 -0.022 0.000 2.125 112 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 112 A C 2.679 180.264 177.584 0.002 0.000 1.156 112 A CA 2.218 54.228 52.037 -0.045 0.000 0.671 112 A CB -1.424 17.478 19.000 -0.163 0.000 0.794 112 A HN 2.357 nan 8.150 nan 0.000 0.459 113 G N -1.222 107.604 108.800 0.043 0.000 2.408 113 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 113 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 113 G C 1.702 176.739 174.900 0.228 0.000 1.150 113 G CA 1.146 46.334 45.100 0.147 0.000 0.776 113 G HN 0.565 nan 8.290 nan 0.000 0.542 114 C N -0.127 119.262 119.300 0.149 0.000 2.457 114 C HA 0.044 4.504 4.460 -0.000 0.000 0.278 114 C C 2.722 177.780 174.990 0.114 0.000 1.309 114 C CA 1.441 60.561 59.018 0.171 0.000 1.735 114 C CB -0.816 27.007 27.740 0.138 0.000 1.992 114 C HN 0.588 nan 8.230 nan 0.000 0.493 115 Q N -0.020 119.818 119.800 0.062 0.000 2.061 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 115 Q C 2.256 178.286 176.000 0.050 0.000 0.984 115 Q CA 1.851 57.671 55.803 0.029 0.000 0.846 115 Q CB -0.252 28.483 28.738 -0.006 0.000 0.902 115 Q HN 0.729 nan 8.270 nan 0.000 0.421 116 L N -0.161 121.120 121.223 0.097 0.000 2.013 116 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 116 L C 2.456 179.409 176.870 0.139 0.000 1.073 116 L CA 1.279 56.200 54.840 0.136 0.000 0.753 116 L CB -0.492 41.720 42.059 0.256 0.000 0.890 116 L HN 0.194 nan 8.230 nan 0.000 0.432 117 V N -0.108 119.898 119.914 0.154 0.000 2.287 117 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 117 V C 2.668 178.777 176.094 0.025 0.000 1.053 117 V CA 1.901 64.236 62.300 0.059 0.000 1.027 117 V CB -0.969 30.892 31.823 0.063 0.000 0.646 117 V HN 0.525 nan 8.190 nan 0.000 0.447 118 A N -0.962 121.873 122.820 0.026 0.000 2.015 118 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 118 A C 2.156 179.746 177.584 0.009 0.000 1.163 118 A CA 1.620 53.660 52.037 0.005 0.000 0.646 118 A CB -0.353 18.647 19.000 0.001 0.000 0.806 118 A HN 0.424 nan 8.150 nan 0.000 0.448 119 M N -0.736 118.863 119.600 -0.000 0.000 2.388 119 M HA 0.060 4.539 4.480 -0.000 0.000 0.265 119 M C 0.822 177.098 176.300 -0.040 0.000 1.088 119 M CA 0.001 55.278 55.300 -0.039 0.000 1.134 119 M CB -1.455 31.102 32.600 -0.071 0.000 1.384 119 M HN 0.327 nan 8.290 nan 0.000 0.447 120 C N 2.232 121.532 119.300 0.000 0.000 2.703 120 C HA -0.039 4.421 4.460 -0.000 0.000 0.411 120 C C 1.957 176.973 174.990 0.043 0.000 1.290 120 C CA -0.514 58.515 59.018 0.018 0.000 2.054 120 C CB 0.188 27.959 27.740 0.052 0.000 2.732 120 C HN 0.524 nan 8.230 nan 0.000 0.650 121 D N 0.507 120.944 120.400 0.062 0.000 2.219 121 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 121 D C 0.269 176.594 176.300 0.042 0.000 0.970 121 D CA 1.372 55.435 54.000 0.105 0.000 0.851 121 D CB 0.194 41.050 40.800 0.094 0.000 0.943 121 D HN 0.459 nan 8.370 nan 0.000 0.488 122 L N -1.017 120.220 121.223 0.022 0.000 2.469 122 L HA 0.660 4.999 4.340 -0.000 0.000 0.256 122 L C -1.162 175.707 176.870 -0.002 0.000 1.006 122 L CA -0.968 53.871 54.840 -0.002 0.000 0.832 122 L CB 2.553 44.607 42.059 -0.008 0.000 1.421 122 L HN -0.233 nan 8.230 nan 0.000 0.410 123 A N 1.110 123.918 122.820 -0.020 0.000 2.517 123 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 123 A C -1.705 175.864 177.584 -0.026 0.000 1.050 123 A CA -0.466 51.554 52.037 -0.029 0.000 0.694 123 A CB 1.925 20.890 19.000 -0.059 0.000 1.277 123 A HN 0.296 nan 8.150 nan 0.000 0.400 124 V N 1.387 121.296 119.914 -0.010 0.000 2.487 124 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 124 V C 0.431 176.538 176.094 0.022 0.000 1.028 124 V CA -0.033 62.270 62.300 0.005 0.000 0.860 124 V CB 1.334 33.167 31.823 0.017 0.000 0.991 124 V HN 1.474 nan 8.190 nan 0.000 0.427 125 A N 3.181 126.026 122.820 0.042 0.000 2.354 125 A HA 0.912 5.232 4.320 -0.000 0.000 0.321 125 A C 0.231 177.854 177.584 0.065 0.000 1.125 125 A CA -0.419 51.669 52.037 0.085 0.000 0.799 125 A CB 1.546 20.666 19.000 0.199 0.000 1.293 125 A HN 0.901 nan 8.150 nan 0.000 0.452 126 T N -1.151 113.439 114.554 0.060 0.000 2.882 126 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 126 T C 0.899 175.621 174.700 0.036 0.000 1.014 126 T CA -0.462 61.665 62.100 0.045 0.000 1.049 126 T CB 0.748 69.643 68.868 0.045 0.000 1.001 126 T HN 0.613 nan 8.240 nan 0.000 0.525 127 R N 0.679 121.193 120.500 0.024 0.000 2.193 127 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 127 R C 1.485 177.785 176.300 0.001 0.000 1.110 127 R CA 1.466 57.577 56.100 0.018 0.000 0.988 127 R CB -0.223 30.083 30.300 0.010 0.000 0.871 127 R HN 0.818 nan 8.270 nan 0.000 0.458 128 D N 0.060 120.448 120.400 -0.021 0.000 2.339 128 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 128 D C 0.314 176.541 176.300 -0.121 0.000 1.050 128 D CA -0.047 53.915 54.000 -0.063 0.000 0.856 128 D CB 0.006 40.770 40.800 -0.060 0.000 0.922 128 D HN 0.064 nan 8.370 nan 0.000 0.518 129 A N 0.631 123.384 122.820 -0.112 0.000 2.445 129 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 129 A C 0.243 177.645 177.584 -0.303 0.000 1.075 129 A CA -0.189 51.697 52.037 -0.252 0.000 0.777 129 A CB 0.308 19.165 19.000 -0.238 0.000 1.013 129 A HN 0.173 nan 8.150 nan 0.000 0.493 130 R N -0.051 120.120 120.500 -0.549 0.000 2.744 130 R HA 0.617 4.957 4.340 -0.000 0.000 0.279 130 R C -1.871 174.119 176.300 -0.516 0.000 0.977 130 R CA -0.397 55.459 56.100 -0.408 0.000 0.906 130 R CB 1.833 31.772 30.300 -0.602 0.000 1.197 130 R HN 0.604 nan 8.270 nan 0.000 0.463 131 F N 0.715 120.783 119.950 0.197 0.000 2.540 131 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 131 F C -0.004 175.900 175.800 0.173 0.000 1.104 131 F CA -0.662 57.434 58.000 0.159 0.000 0.913 131 F CB 2.421 41.448 39.000 0.045 0.000 1.170 131 F HN 0.600 nan 8.300 nan 0.000 0.450 132 A N 0.926 123.842 122.820 0.160 0.000 2.594 132 A HA 0.756 5.076 4.320 -0.000 0.000 0.295 132 A C -1.432 176.098 177.584 -0.089 0.000 1.071 132 A CA -0.821 51.177 52.037 -0.065 0.000 0.685 132 A CB 1.621 20.334 19.000 -0.478 0.000 1.285 132 A HN 0.959 nan 8.150 nan 0.000 0.405 133 V N 0.412 120.237 119.914 -0.147 0.000 2.204 133 V HA 0.509 4.629 4.120 -0.000 0.000 0.264 133 V C 0.491 176.437 176.094 -0.247 0.000 1.106 133 V CA 0.451 62.640 62.300 -0.184 0.000 0.947 133 V CB -0.407 31.293 31.823 -0.206 0.000 1.164 133 V HN 1.156 nan 8.190 nan 0.000 0.461 134 S N 1.109 116.671 115.700 -0.229 0.000 2.582 134 S HA 0.234 4.704 4.470 -0.000 0.000 0.234 134 S C 1.761 176.251 174.600 -0.184 0.000 0.961 134 S CA 0.355 58.410 58.200 -0.241 0.000 0.953 134 S CB 0.672 63.688 63.200 -0.307 0.000 0.800 134 S HN 0.905 nan 8.310 nan 0.000 0.471 135 G N 2.489 111.183 108.800 -0.177 0.000 2.469 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 135 G C 1.154 175.983 174.900 -0.119 0.000 1.136 135 G CA 1.004 46.023 45.100 -0.135 0.000 0.759 135 G HN 0.555 nan 8.290 nan 0.000 0.562 136 I N 1.539 122.016 120.570 -0.156 0.000 2.454 136 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 136 I C 1.851 177.926 176.117 -0.070 0.000 1.156 136 I CA 0.791 62.034 61.300 -0.095 0.000 1.433 136 I CB -0.259 37.672 38.000 -0.116 0.000 1.082 136 I HN 0.022 nan 8.210 nan 0.000 0.432 137 N N 0.124 118.768 118.700 -0.093 0.000 2.453 137 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 137 N C 1.494 176.976 175.510 -0.047 0.000 1.041 137 N CA 1.544 54.550 53.050 -0.073 0.000 0.900 137 N CB -0.250 38.178 38.487 -0.098 0.000 0.961 137 N HN 0.484 nan 8.380 nan 0.000 0.443 138 V N -4.379 115.508 119.914 -0.044 0.000 3.214 138 V HA 0.583 4.702 4.120 -0.000 0.000 0.330 138 V C 1.153 177.236 176.094 -0.018 0.000 1.403 138 V CA 0.139 62.425 62.300 -0.024 0.000 1.143 138 V CB -0.048 31.765 31.823 -0.017 0.000 1.098 138 V HN 0.187 nan 8.190 nan 0.000 0.463 139 G N 0.826 109.615 108.800 -0.018 0.000 2.159 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 139 G C -0.297 174.604 174.900 0.002 0.000 0.977 139 G CA 0.374 45.472 45.100 -0.004 0.000 0.652 139 G HN 0.847 nan 8.290 nan 0.000 0.531 140 L N 1.216 122.432 121.223 -0.012 0.000 2.337 140 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 140 L C 0.251 177.121 176.870 0.000 0.000 1.018 140 L CA -1.527 53.304 54.840 -0.014 0.000 0.876 140 L CB 0.238 42.265 42.059 -0.052 0.000 1.236 140 L HN 0.188 nan 8.230 nan 0.000 0.436 141 F N 4.284 124.172 119.950 -0.105 0.000 2.623 141 F HA -0.019 4.508 4.527 -0.000 0.000 0.383 141 F C 0.926 176.642 175.800 -0.139 0.000 1.077 141 F CA 0.276 58.203 58.000 -0.121 0.000 1.268 141 F CB 0.465 39.394 39.000 -0.117 0.000 1.053 141 F HN 0.505 nan 8.300 nan 0.000 0.571 142 C N 6.719 125.702 119.300 -0.527 0.000 3.329 142 C HA 0.029 4.489 4.460 -0.000 0.000 0.537 142 C C 1.875 176.734 174.990 -0.218 0.000 1.034 142 C CA 0.177 58.977 59.018 -0.363 0.000 1.086 142 C CB -2.400 25.107 27.740 -0.388 0.000 1.392 142 C HN 0.987 nan 8.230 nan 0.000 0.612 143 S N 1.632 117.355 115.700 0.038 0.000 2.356 143 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 143 S C 2.229 176.828 174.600 -0.002 0.000 1.032 143 S CA 2.212 60.489 58.200 0.129 0.000 1.005 143 S CB -0.225 63.043 63.200 0.113 0.000 0.867 143 S HN 0.934 nan 8.310 nan 0.000 0.449 144 T N 0.324 114.825 114.554 -0.088 0.000 2.812 144 T HA 0.044 4.394 4.350 -0.000 0.000 0.264 144 T C -0.963 173.699 174.700 -0.063 0.000 1.042 144 T CA 0.735 62.789 62.100 -0.076 0.000 1.140 144 T CB -1.772 67.034 68.868 -0.104 0.000 0.870 144 T HN 0.263 nan 8.240 nan 0.000 0.445 145 P HA 0.062 nan 4.420 nan 0.000 0.217 145 P C 1.929 179.190 177.300 -0.066 0.000 1.150 145 P CA 1.301 64.357 63.100 -0.073 0.000 0.832 145 P CB -0.694 30.948 31.700 -0.096 0.000 0.787 146 G N -0.170 108.581 108.800 -0.080 0.000 2.450 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 146 G C 1.605 176.502 174.900 -0.005 0.000 1.130 146 G CA 0.686 45.758 45.100 -0.048 0.000 0.760 146 G HN 0.142 nan 8.290 nan 0.000 0.557 147 V N 1.556 121.469 119.914 -0.001 0.000 2.252 147 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 147 V C 3.326 179.419 176.094 -0.001 0.000 1.056 147 V CA 2.324 64.627 62.300 0.005 0.000 1.022 147 V CB -1.010 30.813 31.823 -0.000 0.000 0.641 147 V HN 0.492 nan 8.190 nan 0.000 0.445 148 A N -0.516 122.297 122.820 -0.011 0.000 1.873 148 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 148 A C 2.153 179.735 177.584 -0.003 0.000 1.186 148 A CA 1.978 54.010 52.037 -0.008 0.000 0.616 148 A CB -0.605 18.387 19.000 -0.014 0.000 0.823 148 A HN 0.448 nan 8.150 nan 0.000 0.442 149 L N 0.994 122.210 121.223 -0.012 0.000 2.042 149 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 149 L C 2.591 179.459 176.870 -0.004 0.000 1.076 149 L CA 2.772 57.603 54.840 -0.015 0.000 0.749 149 L CB -0.567 41.473 42.059 -0.030 0.000 0.893 149 L HN 0.477 nan 8.230 nan 0.000 0.432 150 S N -1.480 114.224 115.700 0.007 0.000 2.603 150 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 150 S C 1.780 176.391 174.600 0.018 0.000 0.972 150 S CA 0.417 58.630 58.200 0.020 0.000 0.935 150 S CB -0.517 62.705 63.200 0.037 0.000 0.769 150 S HN 0.555 nan 8.310 nan 0.000 0.536 151 R N 0.341 120.851 120.500 0.016 0.000 2.362 151 R HA 0.362 4.701 4.340 -0.000 0.000 0.227 151 R C 1.254 177.571 176.300 0.030 0.000 0.905 151 R CA 0.166 56.280 56.100 0.024 0.000 1.067 151 R CB -0.033 30.286 30.300 0.033 0.000 1.078 151 R HN 0.529 nan 8.270 nan 0.000 0.516 152 N N -0.300 118.408 118.700 0.014 0.000 2.382 152 N HA 0.035 4.774 4.740 -0.000 0.000 0.200 152 N C -0.164 175.339 175.510 -0.011 0.000 1.122 152 N CA 0.110 53.162 53.050 0.003 0.000 0.870 152 N CB 1.407 39.884 38.487 -0.017 0.000 1.176 152 N HN -0.068 nan 8.380 nan 0.000 0.474 153 V N -1.879 118.030 119.914 -0.009 0.000 3.102 153 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 153 V C 0.370 176.467 176.094 0.005 0.000 1.135 153 V CA -0.942 61.352 62.300 -0.011 0.000 1.022 153 V CB 0.989 32.800 31.823 -0.020 0.000 1.056 153 V HN -0.010 nan 8.190 nan 0.000 0.436 154 G N 1.272 110.076 108.800 0.007 0.000 2.630 154 G HA2 0.233 4.193 3.960 -0.000 0.000 0.236 154 G HA3 0.233 4.193 3.960 -0.000 0.000 0.236 154 G C 0.537 175.458 174.900 0.034 0.000 1.248 154 G CA -0.074 45.035 45.100 0.015 0.000 0.844 154 G HN 0.976 nan 8.290 nan 0.000 0.588 155 R N 0.417 120.940 120.500 0.038 0.000 2.070 155 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 155 R C 2.594 178.953 176.300 0.098 0.000 1.137 155 R CA 1.647 57.786 56.100 0.066 0.000 0.945 155 R CB -0.193 30.133 30.300 0.044 0.000 0.845 155 R HN 0.521 nan 8.270 nan 0.000 0.430 156 K N 0.321 120.758 120.400 0.060 0.000 2.057 156 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 156 K C 2.192 178.855 176.600 0.105 0.000 1.049 156 K CA 1.244 57.574 56.287 0.071 0.000 0.931 156 K CB -0.129 32.384 32.500 0.021 0.000 0.714 156 K HN 0.150 nan 8.250 nan 0.000 0.440 157 A N 1.529 124.390 122.820 0.067 0.000 1.902 157 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 157 A C 2.359 179.979 177.584 0.061 0.000 1.181 157 A CA 1.915 53.984 52.037 0.055 0.000 0.623 157 A CB -0.657 18.359 19.000 0.026 0.000 0.818 157 A HN 0.340 nan 8.150 nan 0.000 0.443 158 A N -1.340 121.521 122.820 0.069 0.000 1.873 158 A HA -0.019 4.300 4.320 -0.000 0.000 0.215 158 A C 2.065 179.691 177.584 0.069 0.000 1.186 158 A CA 1.543 53.609 52.037 0.048 0.000 0.616 158 A CB -0.743 18.288 19.000 0.052 0.000 0.823 158 A HN 0.596 nan 8.150 nan 0.000 0.442 159 F N 0.660 120.622 119.950 0.021 0.000 2.095 159 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 159 F C 2.287 178.106 175.800 0.032 0.000 1.104 159 F CA 2.229 60.258 58.000 0.049 0.000 1.232 159 F CB -0.208 38.822 39.000 0.050 0.000 0.987 159 F HN 0.445 nan 8.300 nan 0.000 0.475 160 E N -0.096 120.250 120.200 0.243 0.000 2.058 160 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 160 E C 2.269 178.872 176.600 0.005 0.000 0.997 160 E CA 1.832 58.315 56.400 0.138 0.000 0.801 160 E CB -0.205 29.563 29.700 0.112 0.000 0.746 160 E HN 0.462 nan 8.360 nan 0.000 0.450 161 M N 0.150 119.736 119.600 -0.024 0.000 2.108 161 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 161 M C 2.365 178.556 176.300 -0.181 0.000 1.066 161 M CA 1.347 56.597 55.300 -0.083 0.000 1.107 161 M CB -0.190 32.371 32.600 -0.065 0.000 1.356 161 M HN 0.201 nan 8.290 nan 0.000 0.406 162 L N -1.158 119.909 121.223 -0.260 0.000 2.056 162 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 162 L C 2.400 178.995 176.870 -0.458 0.000 1.078 162 L CA 0.705 55.247 54.840 -0.496 0.000 0.749 162 L CB -0.527 41.161 42.059 -0.618 0.000 0.901 162 L HN 0.147 nan 8.230 nan 0.000 0.433 163 V N -0.675 119.068 119.914 -0.286 0.000 2.951 163 V HA -0.145 3.975 4.120 -0.000 0.000 0.255 163 V C 2.439 178.488 176.094 -0.076 0.000 1.088 163 V CA 1.959 64.182 62.300 -0.127 0.000 1.109 163 V CB -0.019 31.741 31.823 -0.106 0.000 0.724 163 V HN 0.716 nan 8.190 nan 0.000 0.471 164 T N -3.879 110.624 114.554 -0.086 0.000 3.040 164 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 164 T C 1.686 176.322 174.700 -0.107 0.000 1.064 164 T CA 1.022 63.084 62.100 -0.063 0.000 1.110 164 T CB 0.440 69.289 68.868 -0.031 0.000 0.921 164 T HN 1.155 nan 8.240 nan 0.000 0.480 165 G N 1.633 110.338 108.800 -0.159 0.000 2.168 165 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 165 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 165 G C -0.098 174.654 174.900 -0.246 0.000 0.977 165 G CA 0.250 45.224 45.100 -0.210 0.000 0.659 165 G HN 0.624 nan 8.290 nan 0.000 0.533 166 E N -0.551 119.548 120.200 -0.169 0.000 2.374 166 E HA 0.460 4.810 4.350 -0.000 0.000 0.260 166 E C 0.375 176.890 176.600 -0.141 0.000 1.101 166 E CA -0.563 55.750 56.400 -0.146 0.000 0.907 166 E CB 0.429 30.107 29.700 -0.036 0.000 1.014 166 E HN 0.135 nan 8.360 nan 0.000 0.427 167 F N 0.441 120.380 119.950 -0.018 0.000 2.459 167 F HA 0.076 4.603 4.527 -0.000 0.000 0.346 167 F C 0.596 176.409 175.800 0.022 0.000 1.128 167 F CA -0.214 57.783 58.000 -0.005 0.000 1.268 167 F CB 0.599 39.584 39.000 -0.025 0.000 1.161 167 F HN -0.011 nan 8.300 nan 0.000 0.583 168 V N 2.502 122.598 119.914 0.304 0.000 2.555 168 V HA 0.350 4.470 4.120 -0.000 0.000 0.302 168 V C -0.215 176.024 176.094 0.242 0.000 1.038 168 V CA -1.094 61.332 62.300 0.210 0.000 0.887 168 V CB 1.748 33.667 31.823 0.159 0.000 0.991 168 V HN 0.873 nan 8.190 nan 0.000 0.434 169 S N 3.790 119.580 115.700 0.149 0.000 2.589 169 S HA 0.388 4.858 4.470 -0.000 0.000 0.265 169 S C 1.394 176.107 174.600 0.188 0.000 1.342 169 S CA 0.211 58.486 58.200 0.125 0.000 1.005 169 S CB 1.273 64.509 63.200 0.060 0.000 0.909 169 S HN 1.163 nan 8.310 nan 0.000 0.555 170 A N 0.825 123.761 122.820 0.193 0.000 1.902 170 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 170 A C 1.827 179.445 177.584 0.056 0.000 1.181 170 A CA 1.919 54.085 52.037 0.216 0.000 0.623 170 A CB -1.407 17.708 19.000 0.192 0.000 0.818 170 A HN 0.989 nan 8.150 nan 0.000 0.443 171 D N -0.169 120.255 120.400 0.040 0.000 2.104 171 D HA -0.160 4.479 4.640 -0.000 0.000 0.194 171 D C 1.304 177.600 176.300 -0.006 0.000 0.994 171 D CA 1.611 55.617 54.000 0.009 0.000 0.830 171 D CB -0.145 40.661 40.800 0.011 0.000 0.959 171 D HN 0.359 nan 8.370 nan 0.000 0.452 172 D N -0.392 120.012 120.400 0.007 0.000 2.144 172 D HA -0.079 4.560 4.640 -0.000 0.000 0.200 172 D C 1.988 178.260 176.300 -0.047 0.000 0.978 172 D CA 1.254 55.251 54.000 -0.006 0.000 0.833 172 D CB -0.485 40.326 40.800 0.018 0.000 0.961 172 D HN 0.305 nan 8.370 nan 0.000 0.470 173 A N 1.039 123.806 122.820 -0.089 0.000 1.908 173 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 173 A C 2.090 179.548 177.584 -0.208 0.000 1.181 173 A CA 1.796 53.689 52.037 -0.239 0.000 0.627 173 A CB -0.481 18.149 19.000 -0.617 0.000 0.818 173 A HN 0.171 nan 8.150 nan 0.000 0.445 174 K N -0.708 119.604 120.400 -0.147 0.000 2.026 174 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 174 K C 2.068 178.624 176.600 -0.074 0.000 1.048 174 K CA 1.445 57.669 56.287 -0.105 0.000 0.929 174 K CB -0.585 31.876 32.500 -0.065 0.000 0.713 174 K HN 0.383 nan 8.250 nan 0.000 0.439 175 G N 1.276 110.043 108.800 -0.055 0.000 2.442 175 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 175 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 175 G C 1.463 176.339 174.900 -0.040 0.000 1.141 175 G CA 0.784 45.861 45.100 -0.037 0.000 0.763 175 G HN 0.242 nan 8.290 nan 0.000 0.554 176 L N -0.201 120.990 121.223 -0.054 0.000 2.217 176 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 176 L C 2.246 179.084 176.870 -0.053 0.000 1.107 176 L CA 0.826 55.637 54.840 -0.049 0.000 0.783 176 L CB -0.049 41.976 42.059 -0.056 0.000 0.919 176 L HN 0.448 nan 8.230 nan 0.000 0.442 177 G N -0.642 108.115 108.800 -0.072 0.000 2.184 177 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 177 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 177 G C 0.585 175.431 174.900 -0.090 0.000 0.995 177 G CA 0.204 45.266 45.100 -0.064 0.000 0.651 177 G HN 0.181 nan 8.290 nan 0.000 0.511 178 L N 0.857 121.988 121.223 -0.152 0.000 2.240 178 L HA 0.578 4.918 4.340 -0.000 0.000 0.211 178 L C 1.347 178.068 176.870 -0.249 0.000 1.106 178 L CA 1.850 56.562 54.840 -0.214 0.000 0.793 178 L CB 0.286 42.149 42.059 -0.326 0.000 0.927 178 L HN 0.915 nan 8.230 nan 0.000 0.446 179 V N -4.129 115.635 119.914 -0.250 0.000 3.102 179 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 179 V C 0.294 176.323 176.094 -0.109 0.000 1.135 179 V CA -0.586 61.603 62.300 -0.185 0.000 1.022 179 V CB 1.676 33.364 31.823 -0.225 0.000 1.056 179 V HN 0.115 nan 8.190 nan 0.000 0.436 180 N N 0.389 119.046 118.700 -0.071 0.000 2.387 180 N HA 0.250 4.990 4.740 -0.000 0.000 0.176 180 N C 0.062 175.549 175.510 -0.037 0.000 1.022 180 N CA 0.437 53.459 53.050 -0.048 0.000 0.883 180 N CB 0.147 38.612 38.487 -0.036 0.000 1.019 180 N HN 0.563 nan 8.380 nan 0.000 0.435 181 R N 0.263 120.745 120.500 -0.030 0.000 2.698 181 R HA 0.545 4.884 4.340 -0.000 0.000 0.275 181 R C -1.521 174.775 176.300 -0.007 0.000 1.001 181 R CA -0.663 55.428 56.100 -0.015 0.000 0.896 181 R CB 2.037 32.333 30.300 -0.007 0.000 1.218 181 R HN -0.224 nan 8.270 nan 0.000 0.462 182 V N 2.155 122.070 119.914 0.001 0.000 2.577 182 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 182 V C -0.168 175.935 176.094 0.015 0.000 1.042 182 V CA -0.799 61.509 62.300 0.014 0.000 0.872 182 V CB 2.013 33.845 31.823 0.015 0.000 0.998 182 V HN 0.651 nan 8.190 nan 0.000 0.423 183 V N 1.654 121.581 119.914 0.021 0.000 3.160 183 V HA 1.035 5.155 4.120 -0.000 0.000 0.310 183 V C 0.181 176.287 176.094 0.021 0.000 1.181 183 V CA -0.883 61.429 62.300 0.019 0.000 1.047 183 V CB 1.809 33.643 31.823 0.018 0.000 1.068 183 V HN 1.190 nan 8.190 nan 0.000 0.441 184 A N 1.417 124.248 122.820 0.017 0.000 2.425 184 A HA 0.607 4.927 4.320 -0.000 0.000 0.242 184 A C -1.303 176.295 177.584 0.024 0.000 1.077 184 A CA -0.594 51.453 52.037 0.017 0.000 0.781 184 A CB -0.375 18.633 19.000 0.013 0.000 1.020 184 A HN 0.844 nan 8.150 nan 0.000 0.494 185 P HA -0.196 nan 4.420 nan 0.000 0.216 185 P C 1.861 179.178 177.300 0.029 0.000 1.157 185 P CA 2.895 66.017 63.100 0.036 0.000 0.880 185 P CB 0.070 31.791 31.700 0.035 0.000 0.791 186 K N -0.531 119.881 120.400 0.021 0.000 2.360 186 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 186 K C 1.948 178.557 176.600 0.015 0.000 1.046 186 K CA 1.697 57.994 56.287 0.016 0.000 0.945 186 K CB -1.506 31.001 32.500 0.012 0.000 0.750 186 K HN 0.282 nan 8.250 nan 0.000 0.464 187 A N -0.354 122.476 122.820 0.018 0.000 2.348 187 A HA 0.428 4.748 4.320 -0.000 0.000 0.224 187 A C 1.947 179.544 177.584 0.020 0.000 1.227 187 A CA 0.449 52.496 52.037 0.017 0.000 0.885 187 A CB -0.111 18.897 19.000 0.015 0.000 0.933 187 A HN 0.394 nan 8.150 nan 0.000 0.506 188 L N 0.142 121.381 121.223 0.026 0.000 2.017 188 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 188 L C 1.578 178.465 176.870 0.028 0.000 1.073 188 L CA 2.441 57.301 54.840 0.033 0.000 0.745 188 L CB -0.482 41.606 42.059 0.048 0.000 0.894 188 L HN 0.320 nan 8.230 nan 0.000 0.432 189 D N -0.196 120.217 120.400 0.022 0.000 2.117 189 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 189 D C 1.798 178.109 176.300 0.017 0.000 0.987 189 D CA 1.472 55.482 54.000 0.018 0.000 0.829 189 D CB -0.225 40.582 40.800 0.011 0.000 0.961 189 D HN 0.433 nan 8.370 nan 0.000 0.460 190 D N 0.313 120.722 120.400 0.016 0.000 2.144 190 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 190 D C 1.994 178.303 176.300 0.015 0.000 0.978 190 D CA 0.800 54.809 54.000 0.014 0.000 0.833 190 D CB -0.134 40.674 40.800 0.012 0.000 0.961 190 D HN 0.188 nan 8.370 nan 0.000 0.470 191 E N 0.439 120.649 120.200 0.017 0.000 2.072 191 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 191 E C 2.099 178.710 176.600 0.017 0.000 0.985 191 E CA 0.452 56.861 56.400 0.016 0.000 0.801 191 E CB -0.134 29.576 29.700 0.017 0.000 0.750 191 E HN 0.099 nan 8.360 nan 0.000 0.452 192 I N 0.951 121.534 120.570 0.022 0.000 2.163 192 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 192 I C 2.311 178.441 176.117 0.021 0.000 1.085 192 I CA 1.480 62.795 61.300 0.025 0.000 1.347 192 I CB -1.149 36.870 38.000 0.032 0.000 1.044 192 I HN 0.255 nan 8.210 nan 0.000 0.408 193 E N 1.432 121.644 120.200 0.020 0.000 2.110 193 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 193 E C 2.149 178.760 176.600 0.017 0.000 0.988 193 E CA 1.658 58.069 56.400 0.018 0.000 0.804 193 E CB -0.174 29.536 29.700 0.016 0.000 0.745 193 E HN 0.381 nan 8.360 nan 0.000 0.458 194 A N 0.699 123.529 122.820 0.015 0.000 1.908 194 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 194 A C 2.374 179.966 177.584 0.013 0.000 1.181 194 A CA 1.930 53.975 52.037 0.014 0.000 0.627 194 A CB -0.682 18.325 19.000 0.012 0.000 0.818 194 A HN 0.495 nan 8.150 nan 0.000 0.445 195 M N -0.526 119.081 119.600 0.012 0.000 2.123 195 M HA -0.090 4.389 4.480 -0.000 0.000 0.263 195 M C 1.948 178.255 176.300 0.011 0.000 1.069 195 M CA 1.783 57.088 55.300 0.008 0.000 1.133 195 M CB -0.189 32.415 32.600 0.006 0.000 1.356 195 M HN 0.182 nan 8.290 nan 0.000 0.415 196 V N 0.917 120.841 119.914 0.016 0.000 2.287 196 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 196 V C 2.649 178.754 176.094 0.019 0.000 1.053 196 V CA 2.242 64.553 62.300 0.018 0.000 1.027 196 V CB -1.162 30.674 31.823 0.021 0.000 0.646 196 V HN 0.776 nan 8.190 nan 0.000 0.447 197 S N -0.130 115.583 115.700 0.021 0.000 2.399 197 S HA -0.247 4.222 4.470 -0.000 0.000 0.231 197 S C 1.915 176.533 174.600 0.030 0.000 1.022 197 S CA 1.530 59.745 58.200 0.026 0.000 0.983 197 S CB -0.427 62.788 63.200 0.026 0.000 0.803 197 S HN 0.641 nan 8.310 nan 0.000 0.480 198 K N 0.883 121.297 120.400 0.024 0.000 2.057 198 K HA 0.143 4.462 4.320 -0.000 0.000 0.206 198 K C 2.084 178.697 176.600 0.022 0.000 1.050 198 K CA 1.485 57.788 56.287 0.026 0.000 0.935 198 K CB -0.397 32.113 32.500 0.016 0.000 0.715 198 K HN 0.404 nan 8.250 nan 0.000 0.439 199 I N 1.022 121.597 120.570 0.009 0.000 2.202 199 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 199 I C 2.314 178.430 176.117 -0.002 0.000 1.091 199 I CA 1.094 62.391 61.300 -0.005 0.000 1.368 199 I CB -0.373 37.622 38.000 -0.008 0.000 1.058 199 I HN 0.017 nan 8.210 nan 0.000 0.410 200 V N -0.937 118.985 119.914 0.013 0.000 2.759 200 V HA -0.054 4.065 4.120 -0.000 0.000 0.256 200 V C 2.425 178.541 176.094 0.037 0.000 1.080 200 V CA 1.397 63.707 62.300 0.017 0.000 1.101 200 V CB -1.137 30.701 31.823 0.025 0.000 0.698 200 V HN 0.318 nan 8.190 nan 0.000 0.477 201 A N 0.215 123.072 122.820 0.061 0.000 2.015 201 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 201 A C 1.444 179.124 177.584 0.160 0.000 1.163 201 A CA 0.838 52.951 52.037 0.127 0.000 0.646 201 A CB -0.340 18.740 19.000 0.133 0.000 0.806 201 A HN 0.562 nan 8.150 nan 0.000 0.448 202 K N 0.269 120.678 120.400 0.016 0.000 2.168 202 K HA 0.379 4.698 4.320 -0.000 0.000 0.258 202 K C -2.877 173.492 176.600 -0.386 0.000 1.010 202 K CA -2.736 53.425 56.287 -0.212 0.000 0.929 202 K CB -0.453 31.949 32.500 -0.163 0.000 0.998 202 K HN -0.001 nan 8.250 nan 0.000 0.479 203 P HA 0.122 nan 4.420 nan 0.000 0.271 203 P C 0.683 177.804 177.300 -0.298 0.000 1.216 203 P CA -0.260 62.489 63.100 -0.585 0.000 0.771 203 P CB 0.601 31.801 31.700 -0.833 0.000 0.864 204 R N 3.662 124.052 120.500 -0.183 0.000 2.091 204 R HA -0.190 4.149 4.340 -0.000 0.000 0.238 204 R C 1.746 177.987 176.300 -0.098 0.000 1.136 204 R CA 2.317 58.354 56.100 -0.106 0.000 0.959 204 R CB -1.157 29.108 30.300 -0.058 0.000 0.856 204 R HN 0.540 nan 8.270 nan 0.000 0.437 205 A N 0.688 123.443 122.820 -0.108 0.000 1.883 205 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 205 A C 2.436 179.971 177.584 -0.082 0.000 1.186 205 A CA 2.081 54.072 52.037 -0.078 0.000 0.624 205 A CB -0.798 18.159 19.000 -0.072 0.000 0.822 205 A HN 0.515 nan 8.150 nan 0.000 0.444 206 A N -0.686 122.057 122.820 -0.129 0.000 1.902 206 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 206 A C 2.237 179.768 177.584 -0.088 0.000 1.181 206 A CA 1.855 53.823 52.037 -0.115 0.000 0.623 206 A CB -0.924 17.973 19.000 -0.171 0.000 0.818 206 A HN 0.420 nan 8.150 nan 0.000 0.443 207 V N -0.253 119.602 119.914 -0.099 0.000 2.358 207 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 207 V C 3.022 179.095 176.094 -0.035 0.000 1.047 207 V CA 1.830 64.087 62.300 -0.071 0.000 1.035 207 V CB -1.200 30.579 31.823 -0.074 0.000 0.658 207 V HN 0.615 nan 8.190 nan 0.000 0.452 208 A N -0.421 122.383 122.820 -0.027 0.000 1.873 208 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 208 A C 2.258 179.850 177.584 0.013 0.000 1.186 208 A CA 2.104 54.142 52.037 0.001 0.000 0.616 208 A CB -0.472 18.527 19.000 -0.000 0.000 0.823 208 A HN 0.462 nan 8.150 nan 0.000 0.442 209 M N -0.558 119.042 119.600 -0.000 0.000 2.108 209 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 209 M C 2.315 178.629 176.300 0.022 0.000 1.066 209 M CA 1.539 56.846 55.300 0.010 0.000 1.107 209 M CB -0.637 31.962 32.600 -0.002 0.000 1.356 209 M HN 0.526 nan 8.290 nan 0.000 0.406 210 G N 0.334 109.137 108.800 0.005 0.000 2.404 210 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.215 210 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.215 210 G C 1.518 176.440 174.900 0.036 0.000 1.174 210 G CA 1.059 46.165 45.100 0.009 0.000 0.780 210 G HN 0.421 nan 8.290 nan 0.000 0.537 211 K N 0.626 121.045 120.400 0.031 0.000 2.063 211 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 211 K C 2.741 179.465 176.600 0.207 0.000 1.048 211 K CA 1.460 57.803 56.287 0.093 0.000 0.928 211 K CB -0.368 32.198 32.500 0.110 0.000 0.713 211 K HN 0.194 nan 8.250 nan 0.000 0.442 212 A N 2.025 124.935 122.820 0.149 0.000 1.877 212 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 212 A C 2.131 179.798 177.584 0.138 0.000 1.186 212 A CA 1.455 53.583 52.037 0.152 0.000 0.620 212 A CB -0.801 18.253 19.000 0.089 0.000 0.822 212 A HN 0.463 nan 8.150 nan 0.000 0.443 213 L N -1.303 119.978 121.223 0.096 0.000 2.017 213 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 213 L C 2.283 179.183 176.870 0.050 0.000 1.073 213 L CA 2.604 57.481 54.840 0.062 0.000 0.745 213 L CB -1.162 40.925 42.059 0.046 0.000 0.894 213 L HN 0.437 nan 8.230 nan 0.000 0.432 214 F N 0.576 120.460 119.950 -0.110 0.000 2.063 214 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 214 F C 2.234 177.861 175.800 -0.288 0.000 1.109 214 F CA 2.237 60.083 58.000 -0.256 0.000 1.212 214 F CB -0.652 38.098 39.000 -0.417 0.000 0.973 214 F HN 0.145 nan 8.300 nan 0.000 0.480 215 Y N -0.085 120.255 120.300 0.067 0.000 2.457 215 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 215 Y C 2.441 178.291 175.900 -0.083 0.000 1.125 215 Y CA 0.847 58.917 58.100 -0.049 0.000 1.254 215 Y CB -0.550 37.944 38.460 0.057 0.000 1.012 215 Y HN -0.016 nan 8.280 nan 0.000 0.555 216 R N 0.149 120.686 120.500 0.061 0.000 2.075 216 R HA -0.182 4.157 4.340 -0.000 0.000 0.232 216 R C 2.121 178.386 176.300 -0.058 0.000 1.126 216 R CA 1.708 57.814 56.100 0.010 0.000 0.963 216 R CB -0.281 30.028 30.300 0.016 0.000 0.858 216 R HN 0.430 nan 8.270 nan 0.000 0.435 217 Q N 0.707 120.437 119.800 -0.116 0.000 2.245 217 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 217 Q C 1.769 177.643 176.000 -0.211 0.000 0.955 217 Q CA 1.209 56.919 55.803 -0.154 0.000 0.870 217 Q CB -0.455 28.183 28.738 -0.167 0.000 0.945 217 Q HN 0.346 nan 8.270 nan 0.000 0.461 218 I N 1.199 121.593 120.570 -0.295 0.000 2.614 218 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 218 I C 0.597 176.602 176.117 -0.185 0.000 1.189 218 I CA 1.123 62.226 61.300 -0.329 0.000 1.462 218 I CB 0.137 37.811 38.000 -0.543 0.000 1.092 218 I HN 0.420 nan 8.210 nan 0.000 0.442 219 E N -0.813 119.313 120.200 -0.123 0.000 2.585 219 E HA 0.181 4.531 4.350 -0.000 0.000 0.206 219 E C 0.375 176.937 176.600 -0.063 0.000 1.007 219 E CA -0.204 56.151 56.400 -0.075 0.000 1.028 219 E CB 0.353 30.028 29.700 -0.041 0.000 1.087 219 E HN 0.110 nan 8.360 nan 0.000 0.455 220 T N 0.769 115.276 114.554 -0.079 0.000 2.858 220 T HA 0.118 4.468 4.350 -0.000 0.000 0.285 220 T C -1.241 173.417 174.700 -0.069 0.000 1.052 220 T CA -0.897 61.166 62.100 -0.061 0.000 1.009 220 T CB 1.149 69.987 68.868 -0.050 0.000 1.241 220 T HN 0.311 nan 8.240 nan 0.000 0.542 221 D N 0.991 121.361 120.400 -0.050 0.000 2.357 221 D HA 0.071 4.711 4.640 -0.000 0.000 0.242 221 D C 1.386 177.648 176.300 -0.063 0.000 1.153 221 D CA -0.474 53.499 54.000 -0.046 0.000 0.918 221 D CB 0.909 41.695 40.800 -0.023 0.000 1.181 221 D HN 0.541 nan 8.370 nan 0.000 0.435 222 I N 0.029 120.562 120.570 -0.062 0.000 2.315 222 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 222 I C 2.434 178.539 176.117 -0.020 0.000 1.117 222 I CA 1.231 62.467 61.300 -0.107 0.000 1.404 222 I CB -0.040 37.915 38.000 -0.076 0.000 1.071 222 I HN 0.583 nan 8.210 nan 0.000 0.419 223 E N 0.164 120.396 120.200 0.054 0.000 2.047 223 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 223 E C 2.162 178.810 176.600 0.081 0.000 0.987 223 E CA 1.628 58.095 56.400 0.111 0.000 0.799 223 E CB 0.040 29.783 29.700 0.072 0.000 0.752 223 E HN 0.425 nan 8.360 nan 0.000 0.449 224 S N 0.586 116.303 115.700 0.028 0.000 2.368 224 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 224 S C 2.049 176.650 174.600 0.003 0.000 1.030 224 S CA 0.964 59.173 58.200 0.014 0.000 0.999 224 S CB -0.339 62.859 63.200 -0.004 0.000 0.844 224 S HN 0.494 nan 8.310 nan 0.000 0.459 225 A N 0.731 123.523 122.820 -0.046 0.000 1.883 225 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 225 A C 1.930 179.481 177.584 -0.055 0.000 1.186 225 A CA 1.564 53.537 52.037 -0.106 0.000 0.624 225 A CB -0.983 17.880 19.000 -0.229 0.000 0.822 225 A HN 0.514 nan 8.150 nan 0.000 0.444 226 Y N -0.153 120.135 120.300 -0.020 0.000 2.293 226 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 226 Y C 2.880 178.774 175.900 -0.010 0.000 1.137 226 Y CA 0.391 58.483 58.100 -0.014 0.000 1.202 226 Y CB -0.705 37.747 38.460 -0.013 0.000 0.990 226 Y HN 0.342 nan 8.280 nan 0.000 0.537 227 A N -0.260 122.649 122.820 0.149 0.000 1.877 227 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 227 A C 2.102 179.722 177.584 0.061 0.000 1.186 227 A CA 1.980 54.066 52.037 0.082 0.000 0.620 227 A CB -0.778 18.254 19.000 0.054 0.000 0.822 227 A HN 0.388 nan 8.150 nan 0.000 0.443 228 D N -0.048 120.380 120.400 0.047 0.000 2.097 228 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 228 D C 2.134 178.458 176.300 0.039 0.000 0.984 228 D CA 1.615 55.634 54.000 0.030 0.000 0.826 228 D CB -0.305 40.502 40.800 0.011 0.000 0.973 228 D HN 0.301 nan 8.370 nan 0.000 0.460 229 A N 0.245 123.097 122.820 0.052 0.000 1.908 229 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 229 A C 2.386 180.015 177.584 0.075 0.000 1.181 229 A CA 2.225 54.301 52.037 0.065 0.000 0.627 229 A CB -1.200 17.851 19.000 0.086 0.000 0.818 229 A HN 0.368 nan 8.150 nan 0.000 0.445 230 G N -1.665 107.187 108.800 0.087 0.000 2.404 230 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 230 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 230 G C 1.686 176.608 174.900 0.037 0.000 1.174 230 G CA 1.718 46.852 45.100 0.057 0.000 0.780 230 G HN 0.480 nan 8.290 nan 0.000 0.537 231 T N 0.242 114.817 114.554 0.035 0.000 2.821 231 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 231 T C 2.574 177.288 174.700 0.024 0.000 1.046 231 T CA 2.222 64.337 62.100 0.025 0.000 1.139 231 T CB -0.527 68.354 68.868 0.023 0.000 0.871 231 T HN 0.266 nan 8.240 nan 0.000 0.454 232 T N 1.583 116.153 114.554 0.027 0.000 2.708 232 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 232 T C 1.893 176.606 174.700 0.021 0.000 1.037 232 T CA 1.556 63.670 62.100 0.024 0.000 1.146 232 T CB -0.330 68.554 68.868 0.027 0.000 0.865 232 T HN 0.353 nan 8.240 nan 0.000 0.435 233 M N 0.638 120.253 119.600 0.025 0.000 2.229 233 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 233 M C 2.405 178.715 176.300 0.017 0.000 1.063 233 M CA 1.221 56.533 55.300 0.021 0.000 1.114 233 M CB -0.221 32.395 32.600 0.027 0.000 1.387 233 M HN 0.306 nan 8.290 nan 0.000 0.420 234 A N -0.587 122.244 122.820 0.018 0.000 1.902 234 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 234 A C 2.303 179.895 177.584 0.015 0.000 1.181 234 A CA 1.822 53.868 52.037 0.015 0.000 0.623 234 A CB -1.616 17.392 19.000 0.015 0.000 0.818 234 A HN 0.729 nan 8.150 nan 0.000 0.443 235 C N 0.014 119.322 119.300 0.014 0.000 2.429 235 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 235 C C 2.600 177.595 174.990 0.009 0.000 1.262 235 C CA 1.454 60.479 59.018 0.012 0.000 1.733 235 C CB -1.806 25.941 27.740 0.012 0.000 2.010 235 C HN 0.773 nan 8.230 nan 0.000 0.483 236 N N -0.550 118.154 118.700 0.006 0.000 2.104 236 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 236 N C 1.820 177.332 175.510 0.004 0.000 1.024 236 N CA 1.616 54.664 53.050 -0.002 0.000 0.853 236 N CB -0.240 38.243 38.487 -0.006 0.000 1.008 236 N HN 0.477 nan 8.380 nan 0.000 0.424 237 M N 0.204 119.812 119.600 0.012 0.000 2.296 237 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 237 M C 1.175 177.490 176.300 0.026 0.000 1.064 237 M CA 1.179 56.491 55.300 0.021 0.000 1.109 237 M CB -0.002 32.610 32.600 0.021 0.000 1.396 237 M HN 0.204 nan 8.290 nan 0.000 0.430 238 M N -0.327 119.285 119.600 0.021 0.000 2.618 238 M HA 0.105 4.585 4.480 -0.000 0.000 0.240 238 M C -0.009 176.305 176.300 0.024 0.000 1.123 238 M CA 0.148 55.462 55.300 0.023 0.000 1.060 238 M CB -1.601 31.011 32.600 0.020 0.000 1.535 238 M HN 0.190 nan 8.290 nan 0.000 0.507 239 D N 1.026 121.437 120.400 0.018 0.000 2.424 239 D HA 0.056 4.696 4.640 -0.000 0.000 0.244 239 D C -1.645 174.674 176.300 0.033 0.000 1.134 239 D CA -1.313 52.696 54.000 0.015 0.000 0.881 239 D CB 1.649 42.444 40.800 -0.009 0.000 1.191 239 D HN -0.077 nan 8.370 nan 0.000 0.445 240 P HA -0.126 nan 4.420 nan 0.000 0.218 240 P C 0.908 178.273 177.300 0.108 0.000 1.148 240 P CA 0.942 64.084 63.100 0.070 0.000 0.822 240 P CB 0.217 31.960 31.700 0.071 0.000 0.784 241 S N -0.864 114.884 115.700 0.079 0.000 2.428 241 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 241 S C 1.978 176.709 174.600 0.219 0.000 1.014 241 S CA 1.118 59.393 58.200 0.125 0.000 0.957 241 S CB -0.788 62.273 63.200 -0.231 0.000 0.784 241 S HN 0.152 nan 8.310 nan 0.000 0.499 242 A N 1.631 124.511 122.820 0.099 0.000 1.872 242 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 242 A C 2.062 179.733 177.584 0.145 0.000 1.187 242 A CA 0.926 53.034 52.037 0.118 0.000 0.614 242 A CB -0.701 18.328 19.000 0.050 0.000 0.826 242 A HN 0.426 nan 8.150 nan 0.000 0.442 243 L N -0.598 120.693 121.223 0.113 0.000 2.012 243 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 243 L C 2.707 179.649 176.870 0.119 0.000 1.073 243 L CA 1.970 56.869 54.840 0.099 0.000 0.748 243 L CB -0.508 41.597 42.059 0.076 0.000 0.891 243 L HN 0.539 nan 8.230 nan 0.000 0.431 244 E N 0.529 120.823 120.200 0.156 0.000 2.072 244 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 244 E C 2.106 178.783 176.600 0.128 0.000 0.985 244 E CA 1.458 57.939 56.400 0.135 0.000 0.801 244 E CB -0.453 29.343 29.700 0.159 0.000 0.750 244 E HN 0.311 nan 8.360 nan 0.000 0.452 245 G N 0.203 109.189 108.800 0.310 0.000 2.418 245 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 245 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 245 G C 1.717 176.717 174.900 0.166 0.000 1.158 245 G CA 1.112 46.376 45.100 0.274 0.000 0.771 245 G HN 0.258 nan 8.290 nan 0.000 0.545 246 V N 0.901 120.917 119.914 0.171 0.000 2.358 246 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 246 V C 3.099 179.296 176.094 0.171 0.000 1.047 246 V CA 2.102 64.502 62.300 0.167 0.000 1.035 246 V CB -0.542 31.356 31.823 0.124 0.000 0.658 246 V HN 0.353 nan 8.190 nan 0.000 0.452 247 S N 0.339 116.103 115.700 0.106 0.000 2.365 247 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 247 S C 2.233 176.850 174.600 0.029 0.000 1.039 247 S CA 1.655 59.891 58.200 0.061 0.000 1.033 247 S CB -0.558 62.666 63.200 0.039 0.000 0.887 247 S HN 0.664 nan 8.310 nan 0.000 0.447 248 A N 0.897 123.720 122.820 0.006 0.000 1.902 248 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 248 A C 1.914 179.493 177.584 -0.009 0.000 1.181 248 A CA 1.646 53.653 52.037 -0.049 0.000 0.623 248 A CB -0.889 18.020 19.000 -0.151 0.000 0.818 248 A HN 0.548 nan 8.150 nan 0.000 0.443 249 F N 0.763 120.672 119.950 -0.068 0.000 2.095 249 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 249 F C 1.793 177.575 175.800 -0.031 0.000 1.104 249 F CA 1.868 59.841 58.000 -0.045 0.000 1.232 249 F CB -0.382 38.607 39.000 -0.018 0.000 0.987 249 F HN 0.135 nan 8.300 nan 0.000 0.475 250 L N 0.031 121.140 121.223 -0.191 0.000 2.131 250 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 250 L C 1.780 178.508 176.870 -0.237 0.000 1.092 250 L CA 1.543 56.212 54.840 -0.286 0.000 0.759 250 L CB -0.640 41.390 42.059 -0.049 0.000 0.903 250 L HN 0.214 nan 8.230 nan 0.000 0.435 251 E N -0.151 119.956 120.200 -0.155 0.000 2.463 251 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 251 E C -0.273 176.250 176.600 -0.129 0.000 1.041 251 E CA -0.181 56.148 56.400 -0.118 0.000 0.879 251 E CB 0.317 29.973 29.700 -0.074 0.000 0.997 251 E HN 0.209 nan 8.360 nan 0.000 0.478 252 K N 1.218 121.511 120.400 -0.178 0.000 3.257 252 K HA -0.253 4.067 4.320 -0.000 0.000 0.270 252 K C -0.377 176.163 176.600 -0.100 0.000 0.984 252 K CA 0.654 56.850 56.287 -0.152 0.000 0.739 252 K CB -1.516 30.899 32.500 -0.142 0.000 1.351 252 K HN 0.300 nan 8.250 nan 0.000 0.463 253 R N -2.787 117.656 120.500 -0.096 0.000 2.817 253 R HA 0.735 5.075 4.340 -0.000 0.000 0.268 253 R C -0.380 175.849 176.300 -0.119 0.000 1.027 253 R CA -0.956 55.088 56.100 -0.093 0.000 0.928 253 R CB 0.946 31.193 30.300 -0.089 0.000 1.228 253 R HN 0.080 nan 8.270 nan 0.000 0.469 254 R N 1.262 121.680 120.500 -0.136 0.000 2.543 254 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 254 R C -2.166 173.949 176.300 -0.308 0.000 1.074 254 R CA -1.474 54.503 56.100 -0.204 0.000 1.076 254 R CB -0.864 29.337 30.300 -0.164 0.000 0.993 254 R HN 0.609 nan 8.270 nan 0.000 0.459 255 P HA 0.285 nan 4.420 nan 0.000 0.276 255 P C -0.373 176.529 177.300 -0.663 0.000 1.230 255 P CA 0.076 62.717 63.100 -0.765 0.000 0.776 255 P CB 1.009 31.745 31.700 -1.606 0.000 0.888 256 E N 3.331 123.263 120.200 -0.446 0.000 1.852 256 E HA 0.043 4.393 4.350 -0.000 0.000 0.276 256 E C -0.030 176.316 176.600 -0.423 0.000 1.163 256 E CA -0.431 55.738 56.400 -0.384 0.000 1.117 256 E CB -0.895 28.658 29.700 -0.244 0.000 1.124 256 E HN 0.477 nan 8.360 nan 0.000 0.458 257 W N 0.503 121.590 121.300 -0.356 0.000 3.077 257 W HA 0.103 4.763 4.660 -0.000 0.000 0.266 257 W C 0.521 176.901 176.519 -0.233 0.000 1.300 257 W CA 0.530 57.721 57.345 -0.257 0.000 1.586 257 W CB 0.049 29.450 29.460 -0.100 0.000 1.103 257 W HN 0.828 nan 8.180 nan 0.000 0.652 258 H N -0.192 119.008 119.070 0.218 0.000 2.820 258 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 258 H C 0.566 175.970 175.328 0.127 0.000 1.187 258 H CA 1.409 57.536 56.048 0.132 0.000 1.144 258 H CB -2.521 27.299 29.762 0.097 0.000 1.354 258 H HN 0.087 nan 8.280 nan 0.000 0.395 259 T N -1.946 112.735 114.554 0.213 0.000 2.943 259 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 259 T C -2.490 172.288 174.700 0.130 0.000 1.015 259 T CA -2.100 60.096 62.100 0.160 0.000 1.042 259 T CB 2.737 71.706 68.868 0.167 0.000 1.055 259 T HN -0.137 nan 8.240 nan 0.000 0.500 260 P HA 0.282 nan 4.420 nan 0.000 0.268 260 P C -0.388 176.958 177.300 0.076 0.000 1.204 260 P CA -0.218 62.927 63.100 0.075 0.000 0.768 260 P CB 0.439 32.172 31.700 0.055 0.000 0.842 261 Q N 0.000 119.838 119.800 0.064 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 261 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481