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 2rk6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIXAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FKFALAIVEA LNGKEVAAQV KAPLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 S N 2.003 117.699 115.700 -0.006 0.000 2.549 3 S HA 0.562 5.032 4.470 0.001 0.000 0.297 3 S C -0.083 174.517 174.600 -0.001 0.000 1.115 3 S CA -0.841 57.358 58.200 -0.001 0.000 1.059 3 S CB 1.155 64.357 63.200 0.003 0.000 1.046 3 S HN 0.608 nan 8.310 nan 0.000 0.506 4 K N 1.869 122.271 120.400 0.004 0.000 2.219 4 K HA 0.346 4.667 4.320 0.001 0.000 0.258 4 K C -0.150 176.466 176.600 0.028 0.000 1.008 4 K CA -0.068 56.225 56.287 0.010 0.000 0.928 4 K CB 0.452 32.957 32.500 0.008 0.000 0.983 4 K HN 0.536 nan 8.250 nan 0.000 0.484 5 R N -0.063 120.469 120.500 0.053 0.000 2.621 5 R HA 0.544 4.884 4.340 0.001 0.000 0.292 5 R C -1.014 175.405 176.300 0.197 0.000 0.969 5 R CA -0.711 55.461 56.100 0.121 0.000 0.887 5 R CB 2.123 32.481 30.300 0.095 0.000 1.180 5 R HN 0.671 nan 8.270 nan 0.000 0.450 6 A N 2.732 125.658 122.820 0.176 0.000 2.355 6 A HA 0.592 4.912 4.320 0.001 0.000 0.317 6 A C -1.508 176.031 177.584 -0.076 0.000 1.094 6 A CA -0.643 51.436 52.037 0.071 0.000 0.764 6 A CB 1.316 20.316 19.000 -0.000 0.000 1.230 6 A HN 0.529 nan 8.150 nan 0.000 0.448 7 L N 3.269 124.295 121.223 -0.327 0.000 2.287 7 L HA 0.660 5.000 4.340 0.001 0.000 0.287 7 L C -1.018 175.698 176.870 -0.256 0.000 1.022 7 L CA -0.206 54.294 54.840 -0.566 0.000 0.814 7 L CB 1.596 43.030 42.059 -1.042 0.000 1.217 7 L HN 0.392 nan 8.230 nan 0.000 0.420 8 V N 6.974 126.784 119.914 -0.172 0.000 2.357 8 V HA 0.415 4.536 4.120 0.001 0.000 0.284 8 V C 0.200 176.246 176.094 -0.081 0.000 1.018 8 V CA -0.453 61.794 62.300 -0.088 0.000 0.841 8 V CB 1.297 33.090 31.823 -0.049 0.000 0.991 8 V HN 0.582 nan 8.190 nan 0.000 0.437 9 I N 6.105 126.639 120.570 -0.060 0.000 2.312 9 I HA 0.315 4.485 4.170 0.001 0.000 0.291 9 I C -0.494 175.609 176.117 -0.024 0.000 1.031 9 I CA -0.424 60.847 61.300 -0.048 0.000 1.293 9 I CB 1.284 39.260 38.000 -0.040 0.000 1.403 9 I HN 0.385 nan 8.210 nan 0.000 0.484 10 L N 7.808 129.017 121.223 -0.024 0.000 2.294 10 L HA 0.759 5.100 4.340 0.001 0.000 0.283 10 L C -0.180 176.683 176.870 -0.011 0.000 1.015 10 L CA -0.092 54.738 54.840 -0.016 0.000 0.831 10 L CB 0.979 43.027 42.059 -0.017 0.000 1.217 10 L HN 0.665 nan 8.230 nan 0.000 0.420 11 A N 4.603 127.418 122.820 -0.008 0.000 2.356 11 A HA 0.544 4.865 4.320 0.001 0.000 0.323 11 A C -0.549 177.031 177.584 -0.007 0.000 1.119 11 A CA -0.869 51.165 52.037 -0.005 0.000 0.790 11 A CB 0.805 19.805 19.000 0.000 0.000 1.273 11 A HN 0.693 nan 8.150 nan 0.000 0.452 12 K N 0.276 120.673 120.400 -0.006 0.000 2.511 12 K HA 0.282 4.603 4.320 0.001 0.000 0.280 12 K C 1.143 177.737 176.600 -0.011 0.000 1.008 12 K CA 1.568 57.851 56.287 -0.008 0.000 1.050 12 K CB -0.105 32.392 32.500 -0.006 0.000 0.889 12 K HN 1.826 nan 8.250 nan 0.000 0.484 13 G N 1.826 110.617 108.800 -0.014 0.000 2.176 13 G HA2 -0.295 3.665 3.960 0.001 0.000 0.253 13 G HA3 -0.295 3.665 3.960 0.001 0.000 0.253 13 G C 0.175 175.061 174.900 -0.023 0.000 0.979 13 G CA 0.097 45.186 45.100 -0.019 0.000 0.641 13 G HN 0.958 nan 8.290 nan 0.000 0.530 14 A N 0.027 122.835 122.820 -0.021 0.000 2.466 14 A HA 0.486 4.806 4.320 0.001 0.000 0.238 14 A C 0.729 178.295 177.584 -0.030 0.000 1.074 14 A CA 0.319 52.342 52.037 -0.025 0.000 0.774 14 A CB 0.322 19.311 19.000 -0.019 0.000 1.015 14 A HN 0.325 nan 8.150 nan 0.000 0.498 15 E N 1.332 121.509 120.200 -0.038 0.000 2.166 15 E HA 0.004 4.354 4.350 0.001 0.000 0.279 15 E C 1.107 177.687 176.600 -0.034 0.000 1.095 15 E CA -0.065 56.310 56.400 -0.040 0.000 0.888 15 E CB 0.527 30.195 29.700 -0.052 0.000 1.041 15 E HN 0.724 nan 8.360 nan 0.000 0.414 16 E N 4.944 125.128 120.200 -0.028 0.000 2.150 16 E HA -0.205 4.145 4.350 0.001 0.000 0.193 16 E C 1.464 178.046 176.600 -0.030 0.000 0.985 16 E CA 0.937 57.323 56.400 -0.024 0.000 0.814 16 E CB -0.222 29.467 29.700 -0.017 0.000 0.752 16 E HN 0.547 nan 8.360 nan 0.000 0.466 17 M N 0.795 120.374 119.600 -0.035 0.000 2.175 17 M HA -0.098 4.383 4.480 0.001 0.000 0.264 17 M C 1.918 178.175 176.300 -0.073 0.000 1.063 17 M CA 1.591 56.860 55.300 -0.052 0.000 1.119 17 M CB -0.258 32.316 32.600 -0.043 0.000 1.377 17 M HN 0.049 nan 8.290 nan 0.000 0.415 18 E N -0.573 119.591 120.200 -0.060 0.000 2.418 18 E HA -0.075 4.275 4.350 0.001 0.000 0.197 18 E C 1.653 178.242 176.600 -0.017 0.000 1.026 18 E CA 0.957 57.323 56.400 -0.057 0.000 0.862 18 E CB 0.041 29.693 29.700 -0.081 0.000 0.799 18 E HN 0.479 nan 8.360 nan 0.000 0.518 19 T N -0.070 114.471 114.554 -0.022 0.000 2.866 19 T HA -0.036 4.314 4.350 0.001 0.000 0.250 19 T C 2.075 176.765 174.700 -0.018 0.000 1.033 19 T CA 0.493 62.588 62.100 -0.010 0.000 1.145 19 T CB -0.021 68.838 68.868 -0.014 0.000 0.866 19 T HN -0.036 nan 8.240 nan 0.000 0.434 20 V N 1.533 121.427 119.914 -0.033 0.000 2.453 20 V HA -0.041 4.080 4.120 0.001 0.000 0.247 20 V C 2.375 178.432 176.094 -0.061 0.000 1.048 20 V CA 1.221 63.500 62.300 -0.036 0.000 1.049 20 V CB -0.626 31.180 31.823 -0.028 0.000 0.672 20 V HN 0.425 nan 8.190 nan 0.000 0.457 21 I N 0.156 120.656 120.570 -0.118 0.000 2.179 21 I HA -0.153 4.017 4.170 0.001 0.000 0.242 21 I C -0.154 175.884 176.117 -0.132 0.000 1.088 21 I CA 1.751 62.915 61.300 -0.228 0.000 1.357 21 I CB -1.387 36.316 38.000 -0.494 0.000 1.051 21 I HN 0.357 nan 8.210 nan 0.000 0.409 22 P HA -0.110 nan 4.420 nan 0.000 0.216 22 P C 1.980 179.260 177.300 -0.032 0.000 1.153 22 P CA 1.147 64.231 63.100 -0.026 0.000 0.848 22 P CB 0.039 31.770 31.700 0.051 0.000 0.787 23 V N 0.623 120.524 119.914 -0.022 0.000 2.287 23 V HA -0.257 3.864 4.120 0.001 0.000 0.248 23 V C 2.308 178.396 176.094 -0.011 0.000 1.053 23 V CA 2.348 64.637 62.300 -0.017 0.000 1.027 23 V CB -1.184 30.631 31.823 -0.014 0.000 0.646 23 V HN 0.189 nan 8.190 nan 0.000 0.447 24 D N 0.134 120.529 120.400 -0.010 0.000 2.097 24 D HA -0.130 4.510 4.640 0.001 0.000 0.197 24 D C 2.110 178.423 176.300 0.020 0.000 0.984 24 D CA 1.582 55.587 54.000 0.009 0.000 0.826 24 D CB -0.081 40.728 40.800 0.016 0.000 0.973 24 D HN 0.257 nan 8.370 nan 0.000 0.460 25 V N 0.972 120.897 119.914 0.018 0.000 2.343 25 V HA -0.237 3.883 4.120 0.001 0.000 0.247 25 V C 2.774 178.876 176.094 0.012 0.000 1.051 25 V CA 1.548 63.870 62.300 0.038 0.000 1.036 25 V CB -0.456 31.399 31.823 0.053 0.000 0.654 25 V HN 0.268 nan 8.190 nan 0.000 0.451 26 M N -0.890 118.704 119.600 -0.011 0.000 2.159 26 M HA -0.164 4.316 4.480 0.001 0.000 0.263 26 M C 2.448 178.747 176.300 -0.002 0.000 1.063 26 M CA 1.752 57.042 55.300 -0.017 0.000 1.110 26 M CB -0.445 32.136 32.600 -0.031 0.000 1.374 26 M HN 0.212 nan 8.290 nan 0.000 0.411 27 R N -0.192 120.311 120.500 0.004 0.000 2.092 27 R HA -0.085 4.256 4.340 0.001 0.000 0.231 27 R C 2.198 178.505 176.300 0.013 0.000 1.119 27 R CA 1.152 57.257 56.100 0.009 0.000 0.970 27 R CB -0.261 30.045 30.300 0.010 0.000 0.864 27 R HN 0.377 nan 8.270 nan 0.000 0.440 28 R N 0.230 120.741 120.500 0.018 0.000 2.127 28 R HA -0.081 4.259 4.340 0.001 0.000 0.238 28 R C 1.961 178.270 176.300 0.015 0.000 1.134 28 R CA 1.366 57.478 56.100 0.021 0.000 0.975 28 R CB -0.198 30.122 30.300 0.033 0.000 0.865 28 R HN 0.173 nan 8.270 nan 0.000 0.447 29 A N -0.024 122.803 122.820 0.011 0.000 2.238 29 A HA 0.196 4.517 4.320 0.001 0.000 0.208 29 A C 1.378 178.965 177.584 0.005 0.000 1.177 29 A CA 0.723 52.764 52.037 0.006 0.000 0.804 29 A CB -0.167 18.833 19.000 0.000 0.000 0.823 29 A HN 0.448 nan 8.150 nan 0.000 0.482 30 G N -0.817 107.987 108.800 0.007 0.000 2.143 30 G HA2 -0.235 3.726 3.960 0.001 0.000 0.248 30 G HA3 -0.235 3.726 3.960 0.001 0.000 0.248 30 G C 0.096 175.000 174.900 0.007 0.000 0.991 30 G CA 0.319 45.423 45.100 0.007 0.000 0.689 30 G HN 0.485 nan 8.290 nan 0.000 0.522 31 I N 0.292 120.866 120.570 0.007 0.000 2.519 31 I HA 0.248 4.418 4.170 0.001 0.000 0.287 31 I C 0.756 176.884 176.117 0.018 0.000 1.047 31 I CA -0.285 61.022 61.300 0.011 0.000 1.381 31 I CB 0.928 38.930 38.000 0.004 0.000 1.417 31 I HN -0.033 nan 8.210 nan 0.000 0.540 32 K N 5.268 125.686 120.400 0.030 0.000 2.273 32 K HA 0.377 4.697 4.320 0.001 0.000 0.287 32 K C -1.034 175.602 176.600 0.060 0.000 1.089 32 K CA -0.298 56.013 56.287 0.040 0.000 0.909 32 K CB 0.826 33.351 32.500 0.041 0.000 1.123 32 K HN 0.299 nan 8.250 nan 0.000 0.473 33 V N 2.990 122.928 119.914 0.041 0.000 2.435 33 V HA 0.220 4.340 4.120 0.001 0.000 0.290 33 V C -0.004 176.107 176.094 0.028 0.000 1.030 33 V CA -0.719 61.598 62.300 0.028 0.000 0.881 33 V CB 1.769 33.594 31.823 0.004 0.000 0.983 33 V HN 0.685 nan 8.190 nan 0.000 0.445 34 T N 4.337 118.899 114.554 0.013 0.000 2.772 34 T HA 0.386 4.736 4.350 0.001 0.000 0.288 34 T C -0.179 174.488 174.700 -0.054 0.000 0.994 34 T CA -0.303 61.796 62.100 -0.002 0.000 0.951 34 T CB 1.253 70.139 68.868 0.031 0.000 0.933 34 T HN 0.349 nan 8.240 nan 0.000 0.447 35 V N 3.613 123.508 119.914 -0.031 0.000 2.372 35 V HA 0.547 4.667 4.120 0.001 0.000 0.261 35 V C 0.511 176.584 176.094 -0.035 0.000 1.055 35 V CA -0.684 61.594 62.300 -0.036 0.000 0.930 35 V CB 0.187 31.998 31.823 -0.020 0.000 1.031 35 V HN 1.022 nan 8.190 nan 0.000 0.479 36 A N 4.295 127.084 122.820 -0.053 0.000 2.271 36 A HA 0.744 5.064 4.320 0.001 0.000 0.317 36 A C 0.596 178.161 177.584 -0.032 0.000 1.245 36 A CA -0.213 51.797 52.037 -0.044 0.000 0.857 36 A CB 0.935 19.893 19.000 -0.070 0.000 1.175 36 A HN 0.914 nan 8.150 nan 0.000 0.512 37 G N 1.479 110.268 108.800 -0.019 0.000 2.358 37 G HA2 0.396 4.357 3.960 0.001 0.000 0.273 37 G HA3 0.396 4.357 3.960 0.001 0.000 0.273 37 G C 0.749 175.641 174.900 -0.012 0.000 1.215 37 G CA -0.275 44.817 45.100 -0.014 0.000 0.910 37 G HN 0.925 nan 8.290 nan 0.000 0.467 38 L N 3.448 124.664 121.223 -0.011 0.000 2.021 38 L HA -0.125 4.215 4.340 0.001 0.000 0.215 38 L C 2.571 179.439 176.870 -0.003 0.000 1.074 38 L CA 2.857 57.693 54.840 -0.007 0.000 0.760 38 L CB -0.181 41.878 42.059 -0.001 0.000 0.889 38 L HN 0.526 nan 8.230 nan 0.000 0.433 39 A N -1.653 121.166 122.820 -0.002 0.000 2.275 39 A HA 0.584 4.905 4.320 0.001 0.000 0.212 39 A C 0.977 178.560 177.584 -0.000 0.000 1.201 39 A CA 0.509 52.545 52.037 -0.000 0.000 0.843 39 A CB -0.755 18.245 19.000 0.000 0.000 0.873 39 A HN 0.779 nan 8.150 nan 0.000 0.492 40 G N -0.762 108.037 108.800 -0.002 0.000 2.343 40 G HA2 0.071 4.032 3.960 0.001 0.000 0.465 40 G HA3 0.071 4.032 3.960 0.001 0.000 0.465 40 G C -0.441 174.458 174.900 -0.001 0.000 1.282 40 G CA -0.375 44.725 45.100 -0.000 0.000 0.996 40 G HN 0.237 nan 8.290 nan 0.000 0.521 41 K N 1.140 121.541 120.400 0.000 0.000 2.518 41 K HA 0.322 4.643 4.320 0.001 0.000 0.244 41 K C -0.773 175.827 176.600 0.000 0.000 1.232 41 K CA -0.196 56.091 56.287 0.001 0.000 1.189 41 K CB -0.462 32.039 32.500 0.003 0.000 1.737 41 K HN 0.431 nan 8.250 nan 0.000 0.333 42 D N 1.924 122.324 120.400 -0.001 0.000 2.601 42 D HA 0.296 4.937 4.640 0.001 0.000 0.230 42 D C -2.685 173.614 176.300 -0.002 0.000 1.106 42 D CA -1.723 52.276 54.000 -0.001 0.000 0.873 42 D CB 1.970 42.770 40.800 -0.001 0.000 1.515 42 D HN 0.170 nan 8.370 nan 0.000 0.468 43 P HA 0.034 nan 4.420 nan 0.000 0.267 43 P C -0.384 176.914 177.300 -0.003 0.000 1.200 43 P CA -0.196 62.903 63.100 -0.002 0.000 0.772 43 P CB 0.688 32.387 31.700 -0.002 0.000 0.855 44 V N 3.741 123.653 119.914 -0.005 0.000 2.384 44 V HA 0.235 4.356 4.120 0.001 0.000 0.287 44 V C 0.503 176.593 176.094 -0.006 0.000 1.020 44 V CA -0.487 61.810 62.300 -0.006 0.000 0.850 44 V CB 1.146 32.965 31.823 -0.007 0.000 0.987 44 V HN 0.514 nan 8.190 nan 0.000 0.436 45 Q N 3.640 123.436 119.800 -0.006 0.000 2.337 45 Q HA 0.280 4.620 4.340 0.001 0.000 0.255 45 Q C -0.370 175.624 176.000 -0.010 0.000 0.997 45 Q CA -0.422 55.377 55.803 -0.007 0.000 0.925 45 Q CB 0.763 29.497 28.738 -0.006 0.000 1.212 45 Q HN 0.884 nan 8.270 nan 0.000 0.436 46 C N 1.542 120.836 119.300 -0.011 0.000 2.560 46 C HA 0.083 4.543 4.460 0.001 0.000 0.334 46 C C 2.298 177.279 174.990 -0.016 0.000 1.404 46 C CA 0.093 59.102 59.018 -0.014 0.000 2.410 46 C CB 0.737 28.468 27.740 -0.015 0.000 2.268 46 C HN 1.066 nan 8.230 nan 0.000 0.673 47 S N 0.611 116.299 115.700 -0.021 0.000 2.400 47 S HA -0.152 4.319 4.470 0.001 0.000 0.232 47 S C 1.185 175.773 174.600 -0.020 0.000 1.025 47 S CA 1.352 59.537 58.200 -0.024 0.000 0.993 47 S CB -0.263 62.917 63.200 -0.033 0.000 0.808 47 S HN 0.736 nan 8.310 nan 0.000 0.478 48 R N 0.885 121.375 120.500 -0.017 0.000 2.609 48 R HA 0.342 4.682 4.340 0.001 0.000 0.326 48 R C -0.397 175.898 176.300 -0.010 0.000 1.090 48 R CA 0.266 56.358 56.100 -0.013 0.000 1.072 48 R CB -0.404 29.889 30.300 -0.012 0.000 1.330 48 R HN 0.221 nan 8.270 nan 0.000 0.572 49 D N -1.800 118.594 120.400 -0.010 0.000 3.028 49 D HA -0.155 4.485 4.640 0.001 0.000 0.207 49 D C -0.520 175.777 176.300 -0.006 0.000 1.100 49 D CA 0.842 54.838 54.000 -0.007 0.000 0.995 49 D CB -1.171 39.625 40.800 -0.006 0.000 1.108 49 D HN 0.059 nan 8.370 nan 0.000 0.421 50 V N 0.914 120.824 119.914 -0.006 0.000 2.585 50 V HA 0.141 4.261 4.120 0.001 0.000 0.296 50 V C 0.988 177.079 176.094 -0.006 0.000 1.035 50 V CA -0.061 62.236 62.300 -0.005 0.000 1.084 50 V CB 1.609 33.429 31.823 -0.005 0.000 0.953 50 V HN -0.033 nan 8.190 nan 0.000 0.483 51 V N 7.068 126.980 119.914 -0.004 0.000 2.347 51 V HA 0.466 4.587 4.120 0.001 0.000 0.280 51 V C -0.042 176.050 176.094 -0.003 0.000 1.021 51 V CA -0.315 61.982 62.300 -0.004 0.000 0.847 51 V CB 1.397 33.218 31.823 -0.003 0.000 0.990 51 V HN 0.629 nan 8.190 nan 0.000 0.444 52 I N 4.225 124.792 120.570 -0.005 0.000 2.404 52 I HA 0.362 4.532 4.170 0.001 0.000 0.293 52 I C -0.027 176.087 176.117 -0.004 0.000 0.992 52 I CA -0.346 60.951 61.300 -0.004 0.000 1.149 52 I CB 1.723 39.719 38.000 -0.007 0.000 1.315 52 I HN 0.612 nan 8.210 nan 0.000 0.446 53 C N 9.236 128.534 119.300 -0.003 0.000 2.281 53 C HA 0.485 4.946 4.460 0.001 0.000 0.336 53 C C -1.903 173.086 174.990 -0.003 0.000 1.217 53 C CA -1.630 57.387 59.018 -0.002 0.000 1.730 53 C CB -0.283 27.457 27.740 -0.000 0.000 2.338 53 C HN 0.497 nan 8.230 nan 0.000 0.521 54 P HA 0.205 nan 4.420 nan 0.000 0.272 54 P C 0.336 177.635 177.300 -0.002 0.000 1.230 54 P CA 0.131 63.227 63.100 -0.005 0.000 0.788 54 P CB 0.712 32.407 31.700 -0.008 0.000 0.949 55 D N -0.482 119.917 120.400 -0.002 0.000 2.183 55 D HA 0.089 4.729 4.640 0.001 0.000 0.203 55 D C 0.695 176.999 176.300 0.008 0.000 0.969 55 D CA 1.324 55.326 54.000 0.005 0.000 0.842 55 D CB 0.147 40.952 40.800 0.008 0.000 0.957 55 D HN 0.480 nan 8.370 nan 0.000 0.484 56 A N -0.194 122.629 122.820 0.005 0.000 2.610 56 A HA 0.495 4.815 4.320 0.001 0.000 0.291 56 A C -0.413 177.173 177.584 0.003 0.000 1.086 56 A CA -0.538 51.505 52.037 0.009 0.000 0.677 56 A CB 1.051 20.063 19.000 0.020 0.000 1.278 56 A HN 0.017 nan 8.150 nan 0.000 0.414 57 S N 0.063 115.766 115.700 0.005 0.000 2.585 57 S HA 0.323 4.794 4.470 0.001 0.000 0.273 57 S C 1.012 175.612 174.600 0.001 0.000 1.339 57 S CA 0.083 58.284 58.200 0.002 0.000 1.028 57 S CB 0.663 63.865 63.200 0.004 0.000 0.906 57 S HN 1.601 nan 8.310 nan 0.000 0.528 58 L N 1.328 122.547 121.223 -0.006 0.000 2.083 58 L HA -0.031 4.309 4.340 0.001 0.000 0.209 58 L C 2.548 179.420 176.870 0.004 0.000 1.083 58 L CA 2.098 56.932 54.840 -0.010 0.000 0.752 58 L CB -1.121 40.927 42.059 -0.018 0.000 0.899 58 L HN 1.026 nan 8.230 nan 0.000 0.433 59 E N -0.789 119.414 120.200 0.005 0.000 2.070 59 E HA -0.270 4.080 4.350 0.001 0.000 0.197 59 E C 1.585 178.196 176.600 0.019 0.000 1.004 59 E CA 1.764 58.170 56.400 0.010 0.000 0.805 59 E CB 0.025 29.729 29.700 0.006 0.000 0.744 59 E HN 0.554 nan 8.360 nan 0.000 0.451 60 D N -0.485 119.928 120.400 0.021 0.000 2.137 60 D HA -0.040 4.600 4.640 0.001 0.000 0.202 60 D C 1.768 178.100 176.300 0.053 0.000 0.970 60 D CA 1.176 55.194 54.000 0.030 0.000 0.837 60 D CB -0.283 40.531 40.800 0.025 0.000 0.981 60 D HN 0.261 nan 8.370 nan 0.000 0.475 61 A N 1.658 124.515 122.820 0.061 0.000 1.972 61 A HA -0.210 4.110 4.320 0.001 0.000 0.219 61 A C 1.985 179.682 177.584 0.188 0.000 1.169 61 A CA 1.800 53.909 52.037 0.120 0.000 0.635 61 A CB -0.529 18.503 19.000 0.053 0.000 0.810 61 A HN 0.377 nan 8.150 nan 0.000 0.446 62 K N -0.682 119.784 120.400 0.111 0.000 2.211 62 K HA -0.072 4.249 4.320 0.001 0.000 0.203 62 K C 1.167 177.827 176.600 0.099 0.000 1.050 62 K CA 1.179 57.541 56.287 0.125 0.000 0.945 62 K CB -0.083 32.452 32.500 0.059 0.000 0.732 62 K HN 0.147 nan 8.250 nan 0.000 0.451 63 K N 0.915 121.355 120.400 0.066 0.000 2.432 63 K HA 0.000 4.321 4.320 0.001 0.000 0.196 63 K C 0.777 177.385 176.600 0.014 0.000 1.038 63 K CA 0.707 57.014 56.287 0.032 0.000 0.986 63 K CB 0.281 32.794 32.500 0.022 0.000 0.782 63 K HN 0.272 nan 8.250 nan 0.000 0.485 64 E N 0.373 120.593 120.200 0.034 0.000 2.501 64 E HA 0.125 4.476 4.350 0.001 0.000 0.200 64 E C 0.937 177.411 176.600 -0.210 0.000 1.016 64 E CA -0.086 56.293 56.400 -0.034 0.000 0.921 64 E CB 0.487 30.205 29.700 0.029 0.000 1.034 64 E HN 0.230 nan 8.360 nan 0.000 0.468 65 G N 2.304 110.992 108.800 -0.188 0.000 2.582 65 G HA2 0.329 4.290 3.960 0.001 0.000 0.232 65 G HA3 0.329 4.290 3.960 0.001 0.000 0.232 65 G C -1.940 172.774 174.900 -0.309 0.000 1.458 65 G CA -0.571 44.202 45.100 -0.545 0.000 1.062 65 G HN 0.032 nan 8.290 nan 0.000 0.566 66 P HA 0.368 nan 4.420 nan 0.000 0.278 66 P C -1.642 175.433 177.300 -0.375 0.000 1.266 66 P CA -0.322 62.662 63.100 -0.193 0.000 0.807 66 P CB 0.837 32.500 31.700 -0.062 0.000 1.094 67 Y N -0.993 119.302 120.300 -0.009 0.000 2.446 67 Y HA 0.192 4.742 4.550 0.001 0.000 0.338 67 Y C 1.639 177.532 175.900 -0.011 0.000 1.055 67 Y CA -0.297 57.797 58.100 -0.010 0.000 1.101 67 Y CB 1.247 39.701 38.460 -0.010 0.000 1.221 67 Y HN 0.294 nan 8.280 nan 0.000 0.460 68 D N 0.783 121.263 120.400 0.132 0.000 2.269 68 D HA -0.025 4.616 4.640 0.001 0.000 0.208 68 D C -0.314 176.023 176.300 0.063 0.000 0.963 68 D CA 1.152 55.193 54.000 0.068 0.000 0.864 68 D CB 0.792 41.614 40.800 0.037 0.000 0.936 68 D HN 0.185 nan 8.370 nan 0.000 0.505 69 V N 0.626 120.589 119.914 0.081 0.000 2.932 69 V HA 0.270 4.391 4.120 0.001 0.000 0.307 69 V C -1.448 174.659 176.094 0.022 0.000 1.147 69 V CA -0.714 61.606 62.300 0.033 0.000 0.951 69 V CB 2.628 34.442 31.823 -0.015 0.000 1.031 69 V HN -0.268 nan 8.190 nan 0.000 0.426 70 V N 6.566 126.483 119.914 0.005 0.000 2.384 70 V HA 0.568 4.688 4.120 0.001 0.000 0.287 70 V C -0.321 175.769 176.094 -0.007 0.000 1.020 70 V CA -0.504 61.777 62.300 -0.033 0.000 0.850 70 V CB 1.723 33.536 31.823 -0.016 0.000 0.987 70 V HN 0.658 nan 8.190 nan 0.000 0.436 71 V N 6.595 126.499 119.914 -0.017 0.000 2.417 71 V HA 0.483 4.604 4.120 0.001 0.000 0.291 71 V C -0.241 175.887 176.094 0.057 0.000 1.024 71 V CA -0.519 61.810 62.300 0.048 0.000 0.861 71 V CB 1.719 33.561 31.823 0.031 0.000 0.985 71 V HN 0.644 nan 8.190 nan 0.000 0.436 72 L N 7.186 128.471 121.223 0.102 0.000 2.295 72 L HA 0.457 4.797 4.340 0.001 0.000 0.281 72 L C -2.450 174.450 176.870 0.050 0.000 1.018 72 L CA -1.687 53.190 54.840 0.061 0.000 0.841 72 L CB 1.646 43.737 42.059 0.054 0.000 1.218 72 L HN 0.408 nan 8.230 nan 0.000 0.424 73 P HA 0.105 nan 4.420 nan 0.000 0.271 73 P C 0.248 177.521 177.300 -0.044 0.000 1.244 73 P CA -0.136 62.956 63.100 -0.014 0.000 0.793 73 P CB 0.803 32.499 31.700 -0.008 0.000 0.984 74 G N -1.023 107.732 108.800 -0.075 0.000 2.773 74 G HA2 0.561 4.521 3.960 0.001 0.000 0.186 74 G HA3 0.561 4.521 3.960 0.001 0.000 0.186 74 G C -0.133 174.731 174.900 -0.059 0.000 1.411 74 G CA -0.497 44.560 45.100 -0.071 0.000 1.054 74 G HN 0.832 nan 8.290 nan 0.000 0.579 75 G N -1.015 107.743 108.800 -0.070 0.000 3.190 75 G HA2 -0.131 3.829 3.960 0.001 0.000 0.686 75 G HA3 -0.131 3.829 3.960 0.001 0.000 0.686 75 G C 0.392 175.254 174.900 -0.062 0.000 1.033 75 G CA 0.546 45.605 45.100 -0.068 0.000 0.797 75 G HN 0.888 nan 8.290 nan 0.000 0.567 76 N N 0.890 119.546 118.700 -0.073 0.000 2.104 76 N HA -0.082 4.658 4.740 0.001 0.000 0.190 76 N C 2.309 177.794 175.510 -0.040 0.000 1.024 76 N CA 2.189 55.203 53.050 -0.060 0.000 0.853 76 N CB -0.134 38.310 38.487 -0.070 0.000 1.008 76 N HN 0.493 nan 8.380 nan 0.000 0.424 77 L N -0.160 121.041 121.223 -0.036 0.000 2.131 77 L HA 0.212 4.553 4.340 0.001 0.000 0.206 77 L C 2.353 179.211 176.870 -0.019 0.000 1.087 77 L CA 1.431 56.256 54.840 -0.025 0.000 0.767 77 L CB -1.317 40.728 42.059 -0.023 0.000 0.917 77 L HN 0.269 nan 8.230 nan 0.000 0.441 78 G N -0.752 108.034 108.800 -0.022 0.000 2.421 78 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 78 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 78 G C 1.714 176.608 174.900 -0.009 0.000 1.171 78 G CA 0.877 45.967 45.100 -0.015 0.000 0.775 78 G HN 0.469 nan 8.290 nan 0.000 0.543 79 A N 0.273 123.083 122.820 -0.017 0.000 1.933 79 A HA -0.081 4.239 4.320 0.001 0.000 0.218 79 A C 2.331 179.911 177.584 -0.008 0.000 1.175 79 A CA 1.947 53.977 52.037 -0.011 0.000 0.628 79 A CB -0.405 18.582 19.000 -0.022 0.000 0.814 79 A HN 0.473 nan 8.150 nan 0.000 0.444 80 Q N -0.391 119.401 119.800 -0.012 0.000 2.084 80 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 80 Q C 1.847 177.848 176.000 0.002 0.000 0.978 80 Q CA 1.412 57.208 55.803 -0.011 0.000 0.844 80 Q CB -0.223 28.508 28.738 -0.013 0.000 0.898 80 Q HN 0.628 nan 8.270 nan 0.000 0.426 81 N N 0.634 119.338 118.700 0.006 0.000 2.120 81 N HA -0.125 4.615 4.740 0.001 0.000 0.188 81 N C 1.861 177.395 175.510 0.041 0.000 1.024 81 N CA 1.013 54.074 53.050 0.018 0.000 0.852 81 N CB -0.200 38.293 38.487 0.011 0.000 1.003 81 N HN 0.226 nan 8.380 nan 0.000 0.424 82 L N 0.525 121.775 121.223 0.045 0.000 2.046 82 L HA -0.098 4.242 4.340 0.001 0.000 0.208 82 L C 2.207 179.182 176.870 0.175 0.000 1.077 82 L CA 0.850 55.745 54.840 0.091 0.000 0.747 82 L CB -0.398 41.705 42.059 0.073 0.000 0.896 82 L HN 0.059 nan 8.230 nan 0.000 0.432 83 S N -0.541 115.192 115.700 0.055 0.000 2.419 83 S HA -0.159 4.312 4.470 0.001 0.000 0.233 83 S C 1.661 176.238 174.600 -0.039 0.000 1.016 83 S CA 1.114 59.253 58.200 -0.102 0.000 0.974 83 S CB -0.153 62.978 63.200 -0.115 0.000 0.786 83 S HN 0.469 nan 8.310 nan 0.000 0.492 84 E N 0.685 120.921 120.200 0.060 0.000 2.474 84 E HA 0.120 4.470 4.350 0.001 0.000 0.194 84 E C 0.321 176.992 176.600 0.119 0.000 1.041 84 E CA -0.157 56.285 56.400 0.071 0.000 0.874 84 E CB 0.347 30.069 29.700 0.036 0.000 0.914 84 E HN 0.173 nan 8.360 nan 0.000 0.498 85 S N 0.153 115.951 115.700 0.164 0.000 2.452 85 S HA 0.365 4.836 4.470 0.001 0.000 0.284 85 S C 0.977 175.608 174.600 0.051 0.000 1.171 85 S CA -0.195 58.061 58.200 0.094 0.000 1.064 85 S CB 1.314 64.550 63.200 0.062 0.000 0.967 85 S HN 0.221 nan 8.310 nan 0.000 0.484 86 A N 5.286 128.118 122.820 0.020 0.000 1.972 86 A HA 0.116 4.436 4.320 0.001 0.000 0.219 86 A C 2.306 179.841 177.584 -0.082 0.000 1.169 86 A CA 1.725 53.745 52.037 -0.028 0.000 0.635 86 A CB -1.152 17.845 19.000 -0.006 0.000 0.810 86 A HN 1.171 nan 8.150 nan 0.000 0.446 87 A N -0.541 122.245 122.820 -0.057 0.000 1.898 87 A HA 0.023 4.344 4.320 0.001 0.000 0.216 87 A C 2.204 179.727 177.584 -0.102 0.000 1.181 87 A CA 1.682 53.683 52.037 -0.060 0.000 0.620 87 A CB -0.892 18.090 19.000 -0.031 0.000 0.819 87 A HN 0.374 nan 8.150 nan 0.000 0.442 88 V N 0.404 120.244 119.914 -0.124 0.000 2.343 88 V HA -0.286 3.834 4.120 0.001 0.000 0.247 88 V C 2.530 178.397 176.094 -0.378 0.000 1.051 88 V CA 2.394 64.591 62.300 -0.172 0.000 1.036 88 V CB -0.690 31.093 31.823 -0.067 0.000 0.654 88 V HN 0.691 nan 8.190 nan 0.000 0.451 89 K N 0.186 120.173 120.400 -0.687 0.000 2.032 89 K HA -0.291 4.029 4.320 0.001 0.000 0.209 89 K C 2.254 178.686 176.600 -0.281 0.000 1.048 89 K CA 2.261 58.110 56.287 -0.730 0.000 0.927 89 K CB -0.182 32.004 32.500 -0.524 0.000 0.712 89 K HN 0.596 nan 8.250 nan 0.000 0.441 90 E N 0.433 120.525 120.200 -0.180 0.000 2.077 90 E HA -0.188 4.163 4.350 0.001 0.000 0.193 90 E C 2.030 178.588 176.600 -0.070 0.000 0.989 90 E CA 1.340 57.683 56.400 -0.095 0.000 0.800 90 E CB -0.076 29.585 29.700 -0.064 0.000 0.746 90 E HN 0.371 nan 8.360 nan 0.000 0.452 91 I N 0.771 121.298 120.570 -0.071 0.000 2.226 91 I HA -0.296 3.875 4.170 0.001 0.000 0.245 91 I C 2.338 178.440 176.117 -0.025 0.000 1.100 91 I CA 0.939 62.221 61.300 -0.030 0.000 1.374 91 I CB -0.141 37.842 38.000 -0.029 0.000 1.057 91 I HN 0.216 nan 8.210 nan 0.000 0.413 92 L N 0.034 121.224 121.223 -0.055 0.000 2.109 92 L HA -0.164 4.176 4.340 0.001 0.000 0.207 92 L C 2.622 179.483 176.870 -0.015 0.000 1.086 92 L CA 1.042 55.870 54.840 -0.020 0.000 0.760 92 L CB -0.585 41.470 42.059 -0.007 0.000 0.910 92 L HN 0.145 nan 8.230 nan 0.000 0.437 93 K N 0.251 120.627 120.400 -0.040 0.000 2.057 93 K HA -0.243 4.078 4.320 0.001 0.000 0.207 93 K C 1.932 178.521 176.600 -0.018 0.000 1.049 93 K CA 1.523 57.790 56.287 -0.033 0.000 0.931 93 K CB -0.210 32.261 32.500 -0.047 0.000 0.714 93 K HN 0.390 nan 8.250 nan 0.000 0.440 94 E N 1.009 121.201 120.200 -0.015 0.000 2.058 94 E HA -0.279 4.071 4.350 0.001 0.000 0.194 94 E C 2.149 178.754 176.600 0.009 0.000 0.997 94 E CA 1.474 57.873 56.400 -0.002 0.000 0.801 94 E CB 0.035 29.737 29.700 0.004 0.000 0.746 94 E HN 0.133 nan 8.360 nan 0.000 0.450 95 Q N 1.013 120.824 119.800 0.018 0.000 2.084 95 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 95 Q C 1.920 177.934 176.000 0.023 0.000 0.978 95 Q CA 2.183 58.004 55.803 0.030 0.000 0.844 95 Q CB -0.181 28.581 28.738 0.040 0.000 0.898 95 Q HN 0.410 nan 8.270 nan 0.000 0.426 96 E N -0.700 119.511 120.200 0.018 0.000 2.058 96 E HA -0.228 4.123 4.350 0.001 0.000 0.194 96 E C 1.418 178.024 176.600 0.011 0.000 0.997 96 E CA 1.347 57.757 56.400 0.018 0.000 0.801 96 E CB -0.078 29.630 29.700 0.013 0.000 0.746 96 E HN 0.410 nan 8.360 nan 0.000 0.450 97 N N 0.417 119.118 118.700 0.003 0.000 2.244 97 N HA -0.106 4.635 4.740 0.001 0.000 0.183 97 N C 1.070 176.582 175.510 0.003 0.000 1.016 97 N CA 0.904 53.954 53.050 -0.001 0.000 0.866 97 N CB -0.090 38.393 38.487 -0.007 0.000 0.980 97 N HN 0.086 nan 8.380 nan 0.000 0.430 98 R N 0.723 121.227 120.500 0.007 0.000 2.426 98 R HA 0.235 4.575 4.340 0.001 0.000 0.263 98 R C -0.153 176.153 176.300 0.010 0.000 0.961 98 R CA -0.072 56.032 56.100 0.006 0.000 1.086 98 R CB 0.111 30.415 30.300 0.006 0.000 1.186 98 R HN 0.048 nan 8.270 nan 0.000 0.537 99 K N -0.318 120.090 120.400 0.013 0.000 3.077 99 K HA -0.175 4.145 4.320 0.001 0.000 0.264 99 K C 0.146 176.758 176.600 0.019 0.000 1.008 99 K CA 0.679 56.976 56.287 0.017 0.000 0.740 99 K CB -1.613 30.895 32.500 0.013 0.000 1.273 99 K HN 0.476 nan 8.250 nan 0.000 0.477 100 G N 0.529 109.343 108.800 0.023 0.000 2.412 100 G HA2 0.499 4.459 3.960 0.001 0.000 0.318 100 G HA3 0.499 4.459 3.960 0.001 0.000 0.318 100 G C -0.396 174.523 174.900 0.031 0.000 1.146 100 G CA -0.870 44.247 45.100 0.028 0.000 0.882 100 G HN 0.141 nan 8.290 nan 0.000 0.501 101 L N 0.841 122.080 121.223 0.027 0.000 2.456 101 L HA 0.428 4.768 4.340 0.001 0.000 0.272 101 L C -0.130 176.757 176.870 0.030 0.000 1.189 101 L CA 0.264 55.118 54.840 0.023 0.000 0.846 101 L CB 0.369 42.431 42.059 0.005 0.000 1.111 101 L HN 0.341 nan 8.230 nan 0.000 0.475 102 I N 4.847 125.440 120.570 0.039 0.000 2.466 102 I HA 0.602 4.773 4.170 0.001 0.000 0.289 102 I C -0.486 175.674 176.117 0.070 0.000 1.026 102 I CA -0.562 60.768 61.300 0.052 0.000 1.078 102 I CB 1.742 39.780 38.000 0.063 0.000 1.249 102 I HN 0.738 nan 8.210 nan 0.000 0.429 103 A N 5.204 128.078 122.820 0.090 0.000 2.343 103 A HA 0.945 5.265 4.320 0.001 0.000 0.308 103 A C -0.843 176.944 177.584 0.338 0.000 1.092 103 A CA -0.481 51.669 52.037 0.188 0.000 0.751 103 A CB 1.452 20.438 19.000 -0.023 0.000 1.203 103 A HN 0.803 nan 8.150 nan 0.000 0.452 104 A N 2.492 125.520 122.820 0.346 0.000 2.455 104 A HA 0.782 5.103 4.320 0.001 0.000 0.300 104 A C -0.798 176.681 177.584 -0.176 0.000 1.040 104 A CA -0.341 51.768 52.037 0.120 0.000 0.697 104 A CB 0.877 19.904 19.000 0.046 0.000 1.265 104 A HN 1.355 nan 8.150 nan 0.000 0.407 108 G N 1.698 110.468 108.800 -0.050 0.000 2.505 108 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 108 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 108 G C -0.246 174.639 174.900 -0.025 0.000 1.145 108 G CA 1.906 46.984 45.100 -0.037 0.000 0.761 108 G HN 0.490 nan 8.290 nan 0.000 0.571 109 P HA -0.049 nan 4.420 nan 0.000 0.222 109 P C 2.148 179.415 177.300 -0.055 0.000 1.147 109 P CA 1.807 64.869 63.100 -0.063 0.000 0.790 109 P CB -0.282 31.352 31.700 -0.109 0.000 0.780 110 T N -3.367 111.170 114.554 -0.029 0.000 3.007 110 T HA -0.040 4.310 4.350 0.001 0.000 0.270 110 T C 1.803 176.500 174.700 -0.004 0.000 1.107 110 T CA 1.025 63.120 62.100 -0.007 0.000 1.118 110 T CB -0.921 67.945 68.868 -0.004 0.000 0.889 110 T HN 0.004 nan 8.240 nan 0.000 0.506 111 A N 1.516 124.333 122.820 -0.005 0.000 2.015 111 A HA 0.239 4.559 4.320 0.001 0.000 0.219 111 A C 2.359 179.971 177.584 0.047 0.000 1.163 111 A CA 0.907 52.934 52.037 -0.016 0.000 0.646 111 A CB -0.728 18.310 19.000 0.063 0.000 0.806 111 A HN 0.571 nan 8.150 nan 0.000 0.448 112 L N -1.021 120.259 121.223 0.095 0.000 2.017 112 L HA -0.184 4.157 4.340 0.001 0.000 0.208 112 L C 2.550 179.594 176.870 0.290 0.000 1.073 112 L CA 1.297 56.245 54.840 0.181 0.000 0.745 112 L CB -0.705 41.440 42.059 0.144 0.000 0.894 112 L HN 0.470 nan 8.230 nan 0.000 0.432 113 L N 0.559 121.961 121.223 0.299 0.000 2.017 113 L HA -0.155 4.186 4.340 0.001 0.000 0.208 113 L C 2.657 179.668 176.870 0.234 0.000 1.073 113 L CA 2.060 57.176 54.840 0.460 0.000 0.745 113 L CB -0.781 41.484 42.059 0.342 0.000 0.894 113 L HN 0.145 nan 8.230 nan 0.000 0.432 114 A N -1.518 121.307 122.820 0.007 0.000 1.940 114 A HA -0.221 4.099 4.320 0.001 0.000 0.219 114 A C 1.855 179.307 177.584 -0.220 0.000 1.176 114 A CA 1.814 53.743 52.037 -0.180 0.000 0.631 114 A CB -0.856 17.892 19.000 -0.420 0.000 0.814 114 A HN 0.714 nan 8.150 nan 0.000 0.446 115 H N -0.722 118.378 119.070 0.051 0.000 2.529 115 H HA 0.217 4.774 4.556 0.001 0.000 0.277 115 H C -0.267 175.003 175.328 -0.097 0.000 1.004 115 H CA 0.441 56.483 56.048 -0.011 0.000 1.167 115 H CB -0.087 29.675 29.762 0.001 0.000 1.445 115 H HN 0.662 nan 8.280 nan 0.000 0.554 116 E N 0.632 120.786 120.200 -0.077 0.000 2.389 116 E HA -0.153 4.197 4.350 0.001 0.000 0.243 116 E C -0.564 175.698 176.600 -0.563 0.000 1.154 116 E CA 0.101 56.131 56.400 -0.616 0.000 0.723 116 E CB -1.132 28.197 29.700 -0.618 0.000 1.261 116 E HN 0.282 nan 8.360 nan 0.000 0.390 117 I N 0.455 120.951 120.570 -0.123 0.000 2.336 117 I HA 0.266 4.437 4.170 0.001 0.000 0.292 117 I C 1.601 177.842 176.117 0.206 0.000 0.991 117 I CA 0.873 62.184 61.300 0.019 0.000 1.227 117 I CB 0.829 38.897 38.000 0.114 0.000 1.366 117 I HN 0.377 nan 8.210 nan 0.000 0.466 118 G N 5.720 114.605 108.800 0.141 0.000 2.176 118 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 118 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 118 G C 0.292 175.418 174.900 0.378 0.000 1.024 118 G CA -0.330 44.927 45.100 0.262 0.000 0.755 118 G HN 0.544 nan 8.290 nan 0.000 0.507 119 F N -0.073 119.844 119.950 -0.055 0.000 2.602 119 F HA 0.305 4.833 4.527 0.001 0.000 0.367 119 F C 1.804 177.534 175.800 -0.117 0.000 1.126 119 F CA 0.985 58.808 58.000 -0.295 0.000 1.321 119 F CB 0.846 39.687 39.000 -0.265 0.000 1.094 119 F HN 0.623 nan 8.300 nan 0.000 0.594 120 G N 1.910 110.711 108.800 0.002 0.000 2.176 120 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 120 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 120 G C -0.039 174.929 174.900 0.114 0.000 0.979 120 G CA -0.025 45.107 45.100 0.052 0.000 0.641 120 G HN 0.596 nan 8.290 nan 0.000 0.530 121 S N 0.058 115.886 115.700 0.214 0.000 2.601 121 S HA 0.493 4.963 4.470 0.001 0.000 0.271 121 S C 0.399 175.136 174.600 0.229 0.000 1.305 121 S CA -0.260 58.080 58.200 0.232 0.000 1.022 121 S CB 1.683 65.054 63.200 0.286 0.000 0.940 121 S HN 0.523 nan 8.310 nan 0.000 0.525 122 K N 1.901 122.380 120.400 0.131 0.000 2.322 122 K HA 0.432 4.752 4.320 0.001 0.000 0.283 122 K C -0.579 176.042 176.600 0.035 0.000 1.042 122 K CA -0.382 55.951 56.287 0.077 0.000 0.958 122 K CB 0.266 32.786 32.500 0.034 0.000 0.984 122 K HN 0.476 nan 8.250 nan 0.000 0.473 123 V N -0.348 119.545 119.914 -0.034 0.000 3.114 123 V HA 0.637 4.758 4.120 0.001 0.000 0.308 123 V C -0.702 175.194 176.094 -0.330 0.000 1.168 123 V CA -0.803 61.416 62.300 -0.135 0.000 1.015 123 V CB 1.711 33.425 31.823 -0.182 0.000 1.050 123 V HN 0.783 nan 8.190 nan 0.000 0.433 124 T N 1.279 115.638 114.554 -0.325 0.000 2.926 124 T HA 0.928 5.278 4.350 0.001 0.000 0.289 124 T C -0.247 174.323 174.700 -0.215 0.000 1.054 124 T CA 0.494 62.297 62.100 -0.494 0.000 1.015 124 T CB 1.831 70.476 68.868 -0.372 0.000 1.167 124 T HN 1.766 nan 8.240 nan 0.000 0.526 125 T N -0.765 113.745 114.554 -0.074 0.000 2.754 125 T HA 0.423 4.774 4.350 0.001 0.000 0.296 125 T C -0.642 174.108 174.700 0.085 0.000 1.205 125 T CA -0.806 61.329 62.100 0.058 0.000 1.009 125 T CB 0.705 69.672 68.868 0.165 0.000 1.368 125 T HN 0.713 nan 8.240 nan 0.000 0.509 126 H N 1.460 120.536 119.070 0.009 0.000 2.972 126 H HA 0.148 4.705 4.556 0.002 0.000 0.343 126 H C -1.750 173.616 175.328 0.062 0.000 1.054 126 H CA -0.750 55.307 56.048 0.014 0.000 1.412 126 H CB 1.256 31.009 29.762 -0.016 0.000 1.385 126 H HN 0.315 nan 8.280 nan 0.000 0.600 127 P HA -0.169 nan 4.420 nan 0.000 0.217 127 P C 1.691 179.066 177.300 0.126 0.000 1.151 127 P CA 1.293 64.393 63.100 -0.000 0.000 0.849 127 P CB 0.137 31.774 31.700 -0.106 0.000 0.787 128 L N -1.932 119.512 121.223 0.368 0.000 2.465 128 L HA -0.009 4.331 4.340 0.001 0.000 0.224 128 L C 2.064 178.987 176.870 0.089 0.000 1.145 128 L CA 0.897 55.848 54.840 0.186 0.000 0.834 128 L CB -0.695 41.447 42.059 0.139 0.000 0.944 128 L HN -0.045 nan 8.230 nan 0.000 0.451 129 A N -0.584 122.305 122.820 0.115 0.000 2.308 129 A HA -0.020 4.301 4.320 0.001 0.000 0.217 129 A C 2.213 179.809 177.584 0.021 0.000 1.216 129 A CA 0.043 52.112 52.037 0.053 0.000 0.864 129 A CB -0.092 18.948 19.000 0.065 0.000 0.902 129 A HN 0.241 nan 8.150 nan 0.000 0.499 130 K N 0.588 120.969 120.400 -0.031 0.000 2.032 130 K HA -0.226 4.095 4.320 0.001 0.000 0.209 130 K C 0.967 177.458 176.600 -0.182 0.000 1.048 130 K CA 2.010 58.162 56.287 -0.225 0.000 0.927 130 K CB -0.176 31.996 32.500 -0.546 0.000 0.712 130 K HN 0.311 nan 8.250 nan 0.000 0.441 131 D N 0.533 120.856 120.400 -0.128 0.000 2.144 131 D HA -0.161 4.479 4.640 0.001 0.000 0.199 131 D C 1.779 178.052 176.300 -0.046 0.000 0.984 131 D CA 1.065 55.009 54.000 -0.093 0.000 0.834 131 D CB -0.059 40.700 40.800 -0.068 0.000 0.955 131 D HN 0.318 nan 8.370 nan 0.000 0.465 132 K N -0.014 120.372 120.400 -0.025 0.000 2.026 132 K HA -0.153 4.168 4.320 0.001 0.000 0.208 132 K C 2.036 178.653 176.600 0.028 0.000 1.048 132 K CA 0.986 57.275 56.287 0.002 0.000 0.929 132 K CB -0.102 32.399 32.500 0.003 0.000 0.713 132 K HN -0.058 nan 8.250 nan 0.000 0.439 133 M N 0.264 119.882 119.600 0.029 0.000 2.159 133 M HA -0.074 4.407 4.480 0.001 0.000 0.263 133 M C 1.435 177.812 176.300 0.129 0.000 1.063 133 M CA 1.482 56.822 55.300 0.066 0.000 1.110 133 M CB 0.088 32.722 32.600 0.055 0.000 1.374 133 M HN 0.150 nan 8.290 nan 0.000 0.411 134 M N -0.052 119.581 119.600 0.054 0.000 2.495 134 M HA 0.138 4.619 4.480 0.001 0.000 0.237 134 M C 0.317 176.617 176.300 0.001 0.000 1.131 134 M CA 0.034 55.360 55.300 0.043 0.000 1.032 134 M CB -1.548 31.026 32.600 -0.044 0.000 1.513 134 M HN 0.200 nan 8.290 nan 0.000 0.488 135 N N 1.772 120.483 118.700 0.019 0.000 2.434 135 N HA 0.086 4.826 4.740 0.001 0.000 0.268 135 N C 1.149 176.647 175.510 -0.021 0.000 1.256 135 N CA 1.587 54.637 53.050 0.000 0.000 0.914 135 N CB 0.336 38.841 38.487 0.030 0.000 1.088 135 N HN 0.573 nan 8.380 nan 0.000 0.478 136 G N 2.403 111.128 108.800 -0.126 0.000 2.194 136 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 136 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 136 G C 0.750 175.292 174.900 -0.597 0.000 0.987 136 G CA 0.273 45.175 45.100 -0.331 0.000 0.635 136 G HN 1.520 nan 8.290 nan 0.000 0.520 137 G N -0.436 108.142 108.800 -0.369 0.000 2.246 137 G HA2 -0.286 3.674 3.960 0.001 0.000 0.273 137 G HA3 -0.286 3.674 3.960 0.001 0.000 0.273 137 G C 0.576 175.226 174.900 -0.416 0.000 1.055 137 G CA 1.209 46.128 45.100 -0.302 0.000 0.851 137 G HN 0.996 nan 8.290 nan 0.000 0.500 138 H N -1.730 117.105 119.070 -0.392 0.000 2.548 138 H HA 0.228 4.784 4.556 0.001 0.000 0.265 138 H C 0.575 175.382 175.328 -0.870 0.000 0.969 138 H CA 0.980 56.526 56.048 -0.836 0.000 1.155 138 H CB 0.373 29.059 29.762 -1.793 0.000 1.394 138 H HN 0.639 nan 8.280 nan 0.000 0.570 139 Y N -0.686 119.564 120.300 -0.082 0.000 2.605 139 Y HA 0.328 4.878 4.550 0.000 0.000 0.343 139 Y C 0.316 176.231 175.900 0.025 0.000 1.036 139 Y CA -1.014 57.091 58.100 0.007 0.000 1.065 139 Y CB 1.414 39.907 38.460 0.054 0.000 1.288 139 Y HN -0.310 nan 8.280 nan 0.000 0.481 140 T N 1.193 115.881 114.554 0.222 0.000 2.794 140 T HA 0.264 4.615 4.350 0.001 0.000 0.280 140 T C -1.406 173.399 174.700 0.175 0.000 0.987 140 T CA -0.487 61.705 62.100 0.154 0.000 0.993 140 T CB 0.237 69.161 68.868 0.094 0.000 0.939 140 T HN 0.392 nan 8.240 nan 0.000 0.449 141 Y N 2.135 122.460 120.300 0.042 0.000 2.320 141 Y HA 0.533 5.083 4.550 0.001 0.000 0.324 141 Y C 0.448 176.355 175.900 0.013 0.000 1.190 141 Y CA -0.151 57.962 58.100 0.022 0.000 1.215 141 Y CB 1.198 39.663 38.460 0.009 0.000 1.221 141 Y HN 0.588 nan 8.280 nan 0.000 0.486 142 S N 2.922 118.298 115.700 -0.540 0.000 2.542 142 S HA 0.361 4.832 4.470 0.001 0.000 0.293 142 S C -0.329 174.009 174.600 -0.438 0.000 1.089 142 S CA -0.658 57.342 58.200 -0.334 0.000 0.961 142 S CB 1.164 64.218 63.200 -0.243 0.000 1.062 142 S HN 0.829 nan 8.310 nan 0.000 0.483 143 E N 1.718 121.828 120.200 -0.150 0.000 2.476 143 E HA 0.158 4.509 4.350 0.001 0.000 0.196 143 E C -0.277 176.275 176.600 -0.079 0.000 1.029 143 E CA -0.285 56.068 56.400 -0.078 0.000 0.896 143 E CB 0.196 29.909 29.700 0.021 0.000 1.012 143 E HN 0.485 nan 8.360 nan 0.000 0.475 144 N N 1.277 119.920 118.700 -0.094 0.000 2.416 144 N HA 0.018 4.759 4.740 0.001 0.000 0.246 144 N C 0.923 176.396 175.510 -0.062 0.000 1.260 144 N CA 0.279 53.293 53.050 -0.060 0.000 0.897 144 N CB 0.670 39.128 38.487 -0.050 0.000 1.110 144 N HN 0.108 nan 8.380 nan 0.000 0.439 145 R N 0.179 120.660 120.500 -0.031 0.000 2.115 145 R HA 0.036 4.377 4.340 0.001 0.000 0.230 145 R C 0.000 176.297 176.300 -0.005 0.000 1.111 145 R CA 0.811 56.899 56.100 -0.020 0.000 0.976 145 R CB 0.206 30.509 30.300 0.005 0.000 0.870 145 R HN 0.269 nan 8.270 nan 0.000 0.445 146 V N 0.690 120.612 119.914 0.013 0.000 2.709 146 V HA 0.247 4.367 4.120 0.001 0.000 0.308 146 V C -1.014 175.088 176.094 0.014 0.000 1.062 146 V CA -0.912 61.416 62.300 0.046 0.000 0.901 146 V CB 2.092 33.972 31.823 0.095 0.000 1.003 146 V HN -0.012 nan 8.190 nan 0.000 0.425 147 E N 3.345 123.550 120.200 0.009 0.000 2.222 147 E HA 0.599 4.949 4.350 0.001 0.000 0.267 147 E C -1.042 175.571 176.600 0.022 0.000 0.884 147 E CA -0.658 55.737 56.400 -0.009 0.000 0.764 147 E CB 1.903 31.566 29.700 -0.062 0.000 1.169 147 E HN 0.609 nan 8.360 nan 0.000 0.413 148 K N 3.289 123.702 120.400 0.021 0.000 2.507 148 K HA 0.359 4.680 4.320 0.001 0.000 0.252 148 K C -1.704 174.914 176.600 0.029 0.000 0.943 148 K CA -0.666 55.639 56.287 0.030 0.000 0.808 148 K CB 1.124 33.640 32.500 0.027 0.000 1.142 148 K HN 0.422 nan 8.250 nan 0.000 0.426 149 D N 3.661 124.085 120.400 0.040 0.000 2.420 149 D HA 0.354 4.994 4.640 0.001 0.000 0.255 149 D C 0.632 176.963 176.300 0.051 0.000 1.185 149 D CA 0.872 54.900 54.000 0.046 0.000 0.904 149 D CB 1.112 41.947 40.800 0.059 0.000 1.102 149 D HN 0.833 nan 8.370 nan 0.000 0.534 150 G N 3.170 111.994 108.800 0.040 0.000 2.629 150 G HA2 -0.336 3.624 3.960 0.001 0.000 0.313 150 G HA3 -0.336 3.624 3.960 0.001 0.000 0.313 150 G C 1.043 175.966 174.900 0.037 0.000 1.217 150 G CA 0.527 45.649 45.100 0.037 0.000 0.994 150 G HN 0.548 nan 8.290 nan 0.000 0.549 151 L N 1.006 122.255 121.223 0.043 0.000 2.599 151 L HA 0.304 4.645 4.340 0.001 0.000 0.230 151 L C 0.594 177.496 176.870 0.054 0.000 1.141 151 L CA 0.067 54.933 54.840 0.043 0.000 0.877 151 L CB -0.214 41.871 42.059 0.043 0.000 1.009 151 L HN 0.232 nan 8.230 nan 0.000 0.447 152 I N 1.795 122.405 120.570 0.066 0.000 2.328 152 I HA 0.265 4.435 4.170 0.001 0.000 0.287 152 I C -0.602 175.556 176.117 0.069 0.000 1.012 152 I CA -0.460 60.887 61.300 0.078 0.000 1.195 152 I CB 1.660 39.723 38.000 0.106 0.000 1.350 152 I HN -0.083 nan 8.210 nan 0.000 0.464 153 L N 8.342 129.614 121.223 0.082 0.000 2.319 153 L HA 0.650 4.990 4.340 0.001 0.000 0.281 153 L C 0.079 177.065 176.870 0.193 0.000 1.005 153 L CA 0.206 55.109 54.840 0.105 0.000 0.828 153 L CB 1.552 43.651 42.059 0.067 0.000 1.227 153 L HN 0.734 nan 8.230 nan 0.000 0.415 154 T N 1.004 115.642 114.554 0.140 0.000 2.916 154 T HA 0.883 5.234 4.350 0.001 0.000 0.292 154 T C -0.398 174.324 174.700 0.035 0.000 1.064 154 T CA -0.683 61.462 62.100 0.075 0.000 1.011 154 T CB 1.800 70.644 68.868 -0.039 0.000 1.152 154 T HN 0.645 nan 8.240 nan 0.000 0.510 155 S N -1.294 114.322 115.700 -0.139 0.000 2.672 155 S HA 0.499 4.969 4.470 0.001 0.000 0.271 155 S C 0.121 174.600 174.600 -0.202 0.000 1.171 155 S CA -0.866 57.235 58.200 -0.165 0.000 0.817 155 S CB 1.668 64.751 63.200 -0.194 0.000 1.150 155 S HN 0.787 nan 8.310 nan 0.000 0.478 156 R N 0.081 120.494 120.500 -0.145 0.000 2.167 156 R HA 0.391 4.732 4.340 0.001 0.000 0.201 156 R C 0.927 177.197 176.300 -0.049 0.000 1.024 156 R CA 0.573 56.612 56.100 -0.103 0.000 1.053 156 R CB 0.317 30.551 30.300 -0.110 0.000 0.987 156 R HN 0.665 nan 8.270 nan 0.000 0.493 157 G N -0.394 108.377 108.800 -0.049 0.000 2.488 157 G HA2 0.189 4.149 3.960 0.001 0.000 0.301 157 G HA3 0.189 4.149 3.960 0.001 0.000 0.301 157 G C -2.596 172.299 174.900 -0.007 0.000 1.339 157 G CA -0.875 44.252 45.100 0.045 0.000 0.803 157 G HN -0.325 nan 8.290 nan 0.000 0.482 158 P HA -0.051 nan 4.420 nan 0.000 0.216 158 P C 1.944 179.255 177.300 0.018 0.000 1.153 158 P CA 2.089 65.187 63.100 -0.004 0.000 0.858 158 P CB 0.118 31.826 31.700 0.013 0.000 0.789 159 G N -1.430 107.397 108.800 0.045 0.000 2.679 159 G HA2 -0.138 3.823 3.960 0.001 0.000 0.212 159 G HA3 -0.138 3.823 3.960 0.001 0.000 0.212 159 G C 1.108 176.060 174.900 0.087 0.000 1.137 159 G CA 1.211 46.356 45.100 0.076 0.000 0.787 159 G HN 0.395 nan 8.290 nan 0.000 0.534 160 T N -3.176 111.408 114.554 0.050 0.000 3.105 160 T HA 0.234 4.585 4.350 0.001 0.000 0.253 160 T C 2.093 176.847 174.700 0.090 0.000 1.047 160 T CA 0.661 62.800 62.100 0.065 0.000 0.944 160 T CB 0.403 69.281 68.868 0.017 0.000 1.016 160 T HN 0.007 nan 8.240 nan 0.000 0.544 161 S N 1.125 116.849 115.700 0.040 0.000 2.383 161 S HA 0.079 4.550 4.470 0.001 0.000 0.227 161 S C 1.223 175.839 174.600 0.027 0.000 1.026 161 S CA 0.879 59.085 58.200 0.010 0.000 0.981 161 S CB -0.513 62.602 63.200 -0.142 0.000 0.818 161 S HN 0.578 nan 8.310 nan 0.000 0.472 162 F N 1.771 121.781 119.950 0.099 0.000 2.102 162 F HA -0.052 4.475 4.527 0.001 0.000 0.298 162 F C 2.409 178.256 175.800 0.080 0.000 1.105 162 F CA 1.196 59.242 58.000 0.076 0.000 1.239 162 F CB -0.256 38.772 39.000 0.046 0.000 0.991 162 F HN 0.077 nan 8.300 nan 0.000 0.474 163 K N -0.122 120.438 120.400 0.267 0.000 2.057 163 K HA -0.232 4.088 4.320 0.001 0.000 0.207 163 K C 2.158 178.865 176.600 0.180 0.000 1.049 163 K CA 1.535 57.929 56.287 0.178 0.000 0.931 163 K CB -0.457 32.126 32.500 0.138 0.000 0.714 163 K HN 0.198 nan 8.250 nan 0.000 0.440 164 F N 1.273 121.240 119.950 0.028 0.000 2.069 164 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 164 F C 1.990 177.792 175.800 0.002 0.000 1.113 164 F CA 1.695 59.697 58.000 0.002 0.000 1.214 164 F CB -0.722 38.268 39.000 -0.018 0.000 0.978 164 F HN 0.080 nan 8.300 nan 0.000 0.474 165 A N 0.637 123.447 122.820 -0.016 0.000 1.902 165 A HA -0.137 4.184 4.320 0.001 0.000 0.217 165 A C 2.315 179.839 177.584 -0.100 0.000 1.181 165 A CA 1.855 53.801 52.037 -0.151 0.000 0.623 165 A CB -1.268 17.710 19.000 -0.037 0.000 0.818 165 A HN 0.511 nan 8.150 nan 0.000 0.443 166 L N -0.874 120.352 121.223 0.005 0.000 2.201 166 L HA -0.149 4.191 4.340 0.001 0.000 0.212 166 L C 2.997 179.852 176.870 -0.025 0.000 1.105 166 L CA 0.795 55.642 54.840 0.011 0.000 0.775 166 L CB -0.432 41.662 42.059 0.059 0.000 0.913 166 L HN 0.446 nan 8.230 nan 0.000 0.440 167 A N 0.350 123.145 122.820 -0.042 0.000 1.930 167 A HA -0.137 4.183 4.320 0.001 0.000 0.217 167 A C 2.200 179.722 177.584 -0.103 0.000 1.175 167 A CA 1.237 53.243 52.037 -0.052 0.000 0.627 167 A CB -0.513 18.474 19.000 -0.022 0.000 0.815 167 A HN 0.332 nan 8.150 nan 0.000 0.443 168 I N -0.423 120.027 120.570 -0.199 0.000 2.179 168 I HA -0.226 3.945 4.170 0.001 0.000 0.242 168 I C 2.344 178.396 176.117 -0.108 0.000 1.088 168 I CA 1.194 62.375 61.300 -0.197 0.000 1.357 168 I CB -0.441 37.372 38.000 -0.312 0.000 1.051 168 I HN 0.143 nan 8.210 nan 0.000 0.409 169 V N 0.817 120.679 119.914 -0.087 0.000 2.287 169 V HA -0.336 3.785 4.120 0.001 0.000 0.248 169 V C 2.522 178.597 176.094 -0.032 0.000 1.053 169 V CA 2.320 64.592 62.300 -0.046 0.000 1.027 169 V CB -0.710 31.097 31.823 -0.027 0.000 0.646 169 V HN 0.517 nan 8.190 nan 0.000 0.447 170 E N 0.171 120.353 120.200 -0.030 0.000 2.077 170 E HA -0.228 4.123 4.350 0.001 0.000 0.193 170 E C 2.229 178.817 176.600 -0.020 0.000 0.989 170 E CA 1.361 57.751 56.400 -0.018 0.000 0.800 170 E CB -0.234 29.459 29.700 -0.012 0.000 0.746 170 E HN 0.568 nan 8.360 nan 0.000 0.452 171 A N 0.359 123.161 122.820 -0.029 0.000 1.933 171 A HA -0.142 4.178 4.320 0.001 0.000 0.218 171 A C 1.988 179.561 177.584 -0.019 0.000 1.175 171 A CA 1.103 53.126 52.037 -0.023 0.000 0.628 171 A CB -0.284 18.697 19.000 -0.032 0.000 0.814 171 A HN 0.268 nan 8.150 nan 0.000 0.444 172 L N -0.902 120.307 121.223 -0.024 0.000 2.145 172 L HA 0.122 4.463 4.340 0.001 0.000 0.201 172 L C 1.377 178.240 176.870 -0.011 0.000 1.075 172 L CA 1.444 56.275 54.840 -0.016 0.000 0.773 172 L CB -0.453 41.595 42.059 -0.018 0.000 0.936 172 L HN 0.276 nan 8.230 nan 0.000 0.451 173 N N -0.948 117.745 118.700 -0.012 0.000 2.171 173 N HA 0.360 5.101 4.740 0.001 0.000 0.212 173 N C 0.373 175.880 175.510 -0.006 0.000 1.184 173 N CA 0.809 53.855 53.050 -0.007 0.000 0.888 173 N CB 1.237 39.720 38.487 -0.007 0.000 1.038 173 N HN 0.244 nan 8.380 nan 0.000 0.517 174 G N 0.801 109.597 108.800 -0.007 0.000 2.663 174 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 174 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 174 G C 0.320 175.218 174.900 -0.004 0.000 1.288 174 G CA -0.453 44.644 45.100 -0.005 0.000 0.836 174 G HN 0.062 nan 8.290 nan 0.000 0.584 175 K N -0.165 120.234 120.400 -0.002 0.000 2.057 175 K HA -0.096 4.225 4.320 0.001 0.000 0.207 175 K C 2.318 178.918 176.600 0.001 0.000 1.049 175 K CA 1.739 58.026 56.287 -0.000 0.000 0.931 175 K CB -0.044 32.457 32.500 0.001 0.000 0.714 175 K HN 0.634 nan 8.250 nan 0.000 0.440 176 E N 0.729 120.929 120.200 0.000 0.000 2.051 176 E HA -0.167 4.183 4.350 0.001 0.000 0.192 176 E C 1.933 178.533 176.600 0.001 0.000 0.991 176 E CA 1.083 57.483 56.400 0.001 0.000 0.799 176 E CB 0.163 29.863 29.700 0.000 0.000 0.748 176 E HN -0.002 nan 8.360 nan 0.000 0.449 177 V N 1.367 121.281 119.914 0.001 0.000 2.343 177 V HA -0.285 3.836 4.120 0.001 0.000 0.247 177 V C 2.484 178.580 176.094 0.004 0.000 1.051 177 V CA 1.835 64.136 62.300 0.002 0.000 1.036 177 V CB -0.812 31.011 31.823 0.000 0.000 0.654 177 V HN 0.457 nan 8.190 nan 0.000 0.451 178 A N -0.052 122.769 122.820 0.003 0.000 1.908 178 A HA -0.142 4.179 4.320 0.001 0.000 0.218 178 A C 2.412 180.002 177.584 0.009 0.000 1.181 178 A CA 2.181 54.222 52.037 0.006 0.000 0.627 178 A CB -0.748 18.254 19.000 0.004 0.000 0.818 178 A HN 0.583 nan 8.150 nan 0.000 0.445 179 A N -0.825 121.998 122.820 0.006 0.000 1.930 179 A HA -0.167 4.153 4.320 0.001 0.000 0.217 179 A C 2.105 179.691 177.584 0.003 0.000 1.175 179 A CA 1.572 53.611 52.037 0.004 0.000 0.627 179 A CB -0.519 18.482 19.000 0.002 0.000 0.815 179 A HN 0.650 nan 8.150 nan 0.000 0.443 180 Q N -0.508 119.294 119.800 0.004 0.000 2.084 180 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 180 Q C 2.081 178.085 176.000 0.007 0.000 0.978 180 Q CA 1.652 57.457 55.803 0.004 0.000 0.844 180 Q CB -0.330 28.411 28.738 0.004 0.000 0.898 180 Q HN 0.481 nan 8.270 nan 0.000 0.426 181 V N 1.191 121.112 119.914 0.011 0.000 2.427 181 V HA -0.252 3.868 4.120 0.001 0.000 0.248 181 V C 2.229 178.336 176.094 0.022 0.000 1.051 181 V CA 1.789 64.101 62.300 0.020 0.000 1.048 181 V CB -0.456 31.382 31.823 0.025 0.000 0.666 181 V HN 0.310 nan 8.190 nan 0.000 0.456 182 K N 0.344 120.754 120.400 0.017 0.000 2.057 182 K HA -0.154 4.167 4.320 0.001 0.000 0.206 182 K C 2.212 178.804 176.600 -0.014 0.000 1.050 182 K CA 1.433 57.725 56.287 0.008 0.000 0.935 182 K CB -0.310 32.194 32.500 0.006 0.000 0.715 182 K HN 0.412 nan 8.250 nan 0.000 0.439 183 A N 1.667 124.481 122.820 -0.010 0.000 1.883 183 A HA -0.091 4.229 4.320 0.001 0.000 0.217 183 A C -0.526 177.044 177.584 -0.022 0.000 1.186 183 A CA 1.280 53.306 52.037 -0.018 0.000 0.624 183 A CB -1.499 17.494 19.000 -0.011 0.000 0.822 183 A HN 0.366 nan 8.150 nan 0.000 0.444 184 P HA 0.027 nan 4.420 nan 0.000 0.237 184 P C 0.939 178.226 177.300 -0.021 0.000 1.178 184 P CA 0.445 63.538 63.100 -0.012 0.000 0.766 184 P CB -0.037 31.663 31.700 0.000 0.000 0.876 185 L N -1.608 119.593 121.223 -0.037 0.000 2.395 185 L HA -0.027 4.313 4.340 0.001 0.000 0.218 185 L C 0.390 177.182 176.870 -0.131 0.000 1.130 185 L CA 0.143 54.936 54.840 -0.079 0.000 0.826 185 L CB -0.574 41.416 42.059 -0.116 0.000 0.941 185 L HN -0.247 nan 8.230 nan 0.000 0.451 186 V N 0.041 119.894 119.914 -0.101 0.000 6.216 186 V HA -0.268 3.852 4.120 0.001 0.000 0.313 186 V C 0.300 176.304 176.094 -0.150 0.000 0.538 186 V CA 0.416 62.657 62.300 -0.099 0.000 0.645 186 V CB -2.390 29.389 31.823 -0.074 0.000 0.287 186 V HN 0.240 nan 8.190 nan 0.000 0.833 187 L N 0.000 121.125 121.223 -0.163 0.000 2.949 187 L HA 0.000 4.340 4.340 0.001 0.000 0.249 187 L CA 0.000 54.726 54.840 -0.189 0.000 0.813 187 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502