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 3bwe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 S N -0.270 115.427 115.700 -0.005 0.000 2.556 3 S HA 0.632 5.102 4.470 -0.000 0.000 0.271 3 S C -1.089 173.512 174.600 0.002 0.000 1.135 3 S CA -0.772 57.428 58.200 -0.000 0.000 0.858 3 S CB 1.650 64.852 63.200 0.004 0.000 1.114 3 S HN 0.660 nan 8.310 nan 0.000 0.468 4 K N 1.379 121.783 120.400 0.006 0.000 2.230 4 K HA 0.469 4.789 4.320 -0.000 0.000 0.253 4 K C -0.008 176.611 176.600 0.031 0.000 1.008 4 K CA 0.066 56.361 56.287 0.013 0.000 0.910 4 K CB 0.295 32.801 32.500 0.010 0.000 0.994 4 K HN 0.461 nan 8.250 nan 0.000 0.495 5 R N 0.052 120.587 120.500 0.059 0.000 2.744 5 R HA 0.764 5.104 4.340 -0.000 0.000 0.279 5 R C -1.274 175.144 176.300 0.197 0.000 0.977 5 R CA -1.100 55.076 56.100 0.128 0.000 0.906 5 R CB 2.219 32.593 30.300 0.123 0.000 1.197 5 R HN 0.615 nan 8.270 nan 0.000 0.463 6 A N 2.625 125.551 122.820 0.177 0.000 2.414 6 A HA 0.549 4.869 4.320 -0.000 0.000 0.306 6 A C -1.467 176.045 177.584 -0.119 0.000 1.054 6 A CA -0.684 51.390 52.037 0.061 0.000 0.724 6 A CB 1.717 20.718 19.000 0.003 0.000 1.267 6 A HN 0.514 nan 8.150 nan 0.000 0.418 7 L N 3.774 124.787 121.223 -0.350 0.000 2.294 7 L HA 0.593 4.932 4.340 -0.000 0.000 0.283 7 L C -1.355 175.355 176.870 -0.267 0.000 1.015 7 L CA -0.337 54.139 54.840 -0.606 0.000 0.831 7 L CB 1.007 42.402 42.059 -1.106 0.000 1.217 7 L HN 0.429 nan 8.230 nan 0.000 0.420 8 V N 6.897 126.702 119.914 -0.180 0.000 2.328 8 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 8 V C 0.579 176.623 176.094 -0.084 0.000 1.021 8 V CA -0.521 61.724 62.300 -0.091 0.000 0.838 8 V CB 1.592 33.383 31.823 -0.052 0.000 0.999 8 V HN 0.541 nan 8.190 nan 0.000 0.447 9 I N 6.061 126.592 120.570 -0.066 0.000 2.322 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 9 I C -0.301 175.797 176.117 -0.031 0.000 1.060 9 I CA -0.324 60.945 61.300 -0.051 0.000 1.309 9 I CB 1.061 39.037 38.000 -0.040 0.000 1.415 9 I HN 0.391 nan 8.210 nan 0.000 0.492 10 L N 7.961 129.166 121.223 -0.030 0.000 2.255 10 L HA 0.663 5.002 4.340 -0.000 0.000 0.289 10 L C 0.006 176.866 176.870 -0.017 0.000 1.046 10 L CA 0.013 54.840 54.840 -0.023 0.000 0.816 10 L CB 0.791 42.837 42.059 -0.023 0.000 1.197 10 L HN 0.658 nan 8.230 nan 0.000 0.427 11 A N 4.711 127.523 122.820 -0.014 0.000 2.355 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.324 11 A C -0.504 177.073 177.584 -0.011 0.000 1.117 11 A CA -0.885 51.147 52.037 -0.009 0.000 0.785 11 A CB 0.728 19.726 19.000 -0.004 0.000 1.254 11 A HN 0.709 nan 8.150 nan 0.000 0.453 12 K N 0.686 121.081 120.400 -0.009 0.000 2.530 12 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 12 K C 1.092 177.684 176.600 -0.013 0.000 1.004 12 K CA 1.613 57.894 56.287 -0.010 0.000 1.071 12 K CB -0.138 32.358 32.500 -0.007 0.000 0.876 12 K HN 1.942 nan 8.250 nan 0.000 0.487 13 G N 1.713 110.503 108.800 -0.016 0.000 2.157 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 13 G C 0.158 175.042 174.900 -0.027 0.000 0.979 13 G CA 0.036 45.123 45.100 -0.021 0.000 0.650 13 G HN 0.957 nan 8.290 nan 0.000 0.529 14 A N -0.141 122.663 122.820 -0.026 0.000 2.386 14 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 14 A C 0.658 178.219 177.584 -0.039 0.000 1.082 14 A CA 0.057 52.074 52.037 -0.033 0.000 0.789 14 A CB 0.396 19.378 19.000 -0.029 0.000 1.025 14 A HN 0.277 nan 8.150 nan 0.000 0.490 15 E N 1.475 121.645 120.200 -0.050 0.000 2.166 15 E HA 0.151 4.501 4.350 -0.000 0.000 0.279 15 E C 0.180 176.752 176.600 -0.047 0.000 1.095 15 E CA 0.031 56.399 56.400 -0.053 0.000 0.888 15 E CB 0.176 29.834 29.700 -0.070 0.000 1.041 15 E HN 0.659 nan 8.360 nan 0.000 0.414 19 T N -0.597 113.925 114.554 -0.054 0.000 3.045 19 T HA 0.075 4.425 4.350 -0.000 0.000 0.239 19 T C 1.981 176.661 174.700 -0.033 0.000 1.008 19 T CA 1.100 63.181 62.100 -0.031 0.000 1.143 19 T CB 0.006 68.857 68.868 -0.029 0.000 0.894 19 T HN -0.028 nan 8.240 nan 0.000 0.451 20 V N 2.099 121.987 119.914 -0.043 0.000 2.261 20 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 20 V C 2.709 178.760 176.094 -0.072 0.000 1.047 20 V CA 1.990 64.263 62.300 -0.044 0.000 1.015 20 V CB -0.753 31.049 31.823 -0.036 0.000 0.642 20 V HN 0.508 nan 8.190 nan 0.000 0.446 21 I N 0.175 120.669 120.570 -0.126 0.000 2.118 21 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 21 I C -0.067 175.938 176.117 -0.186 0.000 1.070 21 I CA 2.069 63.221 61.300 -0.248 0.000 1.327 21 I CB -1.638 36.087 38.000 -0.458 0.000 1.034 21 I HN 0.363 nan 8.210 nan 0.000 0.405 22 P HA -0.106 nan 4.420 nan 0.000 0.217 22 P C 1.977 179.259 177.300 -0.030 0.000 1.150 22 P CA 1.094 64.182 63.100 -0.020 0.000 0.832 22 P CB 0.055 31.822 31.700 0.112 0.000 0.787 23 V N 0.420 120.318 119.914 -0.027 0.000 2.295 23 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 23 V C 2.272 178.354 176.094 -0.021 0.000 1.049 23 V CA 2.188 64.476 62.300 -0.021 0.000 1.024 23 V CB -1.108 30.703 31.823 -0.019 0.000 0.648 23 V HN 0.197 nan 8.190 nan 0.000 0.447 24 D N -0.014 120.369 120.400 -0.029 0.000 2.078 24 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 24 D C 1.256 177.553 176.300 -0.005 0.000 0.990 24 D CA 1.082 55.074 54.000 -0.014 0.000 0.827 24 D CB -0.147 40.645 40.800 -0.015 0.000 0.975 24 D HN 0.224 nan 8.370 nan 0.000 0.451 28 R N 1.278 121.785 120.500 0.012 0.000 2.115 28 R HA 0.137 4.477 4.340 -0.000 0.000 0.226 28 R C 1.926 178.234 176.300 0.014 0.000 1.100 28 R CA 1.452 57.563 56.100 0.017 0.000 0.980 28 R CB -0.004 30.313 30.300 0.028 0.000 0.875 28 R HN 0.120 nan 8.270 nan 0.000 0.445 29 A N -0.111 122.715 122.820 0.010 0.000 2.206 29 A HA 0.156 4.476 4.320 -0.000 0.000 0.211 29 A C 1.439 179.026 177.584 0.005 0.000 1.158 29 A CA 0.992 53.033 52.037 0.006 0.000 0.761 29 A CB -0.136 18.864 19.000 -0.000 0.000 0.801 29 A HN 0.464 nan 8.150 nan 0.000 0.473 30 G N -0.956 107.848 108.800 0.007 0.000 2.176 30 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 30 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 30 G C 0.277 175.182 174.900 0.008 0.000 0.986 30 G CA 0.090 45.194 45.100 0.007 0.000 0.643 30 G HN 1.104 nan 8.290 nan 0.000 0.522 31 I N 0.867 121.441 120.570 0.007 0.000 2.428 31 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 31 I C -0.235 175.894 176.117 0.020 0.000 1.019 31 I CA -0.965 60.343 61.300 0.013 0.000 1.351 31 I CB 0.630 38.635 38.000 0.009 0.000 1.412 31 I HN -0.156 nan 8.210 nan 0.000 0.513 32 K N 7.336 127.755 120.400 0.031 0.000 2.316 32 K HA 0.333 4.653 4.320 -0.000 0.000 0.289 32 K C -0.766 175.869 176.600 0.059 0.000 1.070 32 K CA -0.359 55.952 56.287 0.040 0.000 0.928 32 K CB 1.161 33.687 32.500 0.043 0.000 1.039 32 K HN 0.455 nan 8.250 nan 0.000 0.480 33 V N 2.579 122.517 119.914 0.040 0.000 2.547 33 V HA 0.342 4.461 4.120 -0.000 0.000 0.299 33 V C 0.179 176.289 176.094 0.026 0.000 1.040 33 V CA -0.687 61.629 62.300 0.027 0.000 0.913 33 V CB 1.905 33.730 31.823 0.003 0.000 0.992 33 V HN 0.677 nan 8.190 nan 0.000 0.449 34 T N 3.507 118.062 114.554 0.002 0.000 2.815 34 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 34 T C -0.325 174.341 174.700 -0.058 0.000 1.000 34 T CA -0.300 61.797 62.100 -0.006 0.000 0.958 34 T CB 1.303 70.192 68.868 0.036 0.000 0.944 34 T HN 0.353 nan 8.240 nan 0.000 0.442 35 V N 3.579 123.473 119.914 -0.033 0.000 2.338 35 V HA 0.486 4.606 4.120 -0.000 0.000 0.255 35 V C 0.665 176.736 176.094 -0.039 0.000 1.082 35 V CA -0.767 61.509 62.300 -0.040 0.000 0.951 35 V CB 0.011 31.819 31.823 -0.024 0.000 1.102 35 V HN 1.015 nan 8.190 nan 0.000 0.489 36 A N 4.403 127.186 122.820 -0.061 0.000 2.279 36 A HA 0.667 4.987 4.320 -0.000 0.000 0.306 36 A C 0.841 178.403 177.584 -0.035 0.000 1.300 36 A CA -0.052 51.956 52.037 -0.048 0.000 0.925 36 A CB 0.364 19.320 19.000 -0.074 0.000 1.152 36 A HN 0.897 nan 8.150 nan 0.000 0.544 37 G N 1.590 110.378 108.800 -0.021 0.000 2.361 37 G HA2 0.361 4.321 3.960 -0.000 0.000 0.260 37 G HA3 0.361 4.321 3.960 -0.000 0.000 0.260 37 G C 0.745 175.637 174.900 -0.013 0.000 1.261 37 G CA -0.289 44.802 45.100 -0.016 0.000 0.897 37 G HN 0.845 nan 8.290 nan 0.000 0.499 38 L N 3.579 124.795 121.223 -0.013 0.000 2.017 38 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 38 L C 2.720 179.587 176.870 -0.004 0.000 1.073 38 L CA 2.720 57.555 54.840 -0.008 0.000 0.745 38 L CB -0.364 41.693 42.059 -0.004 0.000 0.894 38 L HN 0.534 nan 8.230 nan 0.000 0.432 39 A N -1.598 121.220 122.820 -0.003 0.000 2.235 39 A HA 0.508 4.828 4.320 -0.000 0.000 0.208 39 A C 1.184 178.767 177.584 -0.001 0.000 1.172 39 A CA 0.786 52.822 52.037 -0.001 0.000 0.786 39 A CB -0.808 18.191 19.000 -0.001 0.000 0.804 39 A HN 0.726 nan 8.150 nan 0.000 0.479 40 G N -2.586 106.213 108.800 -0.002 0.000 2.247 40 G HA2 0.390 4.350 3.960 -0.000 0.000 0.229 40 G HA3 0.390 4.350 3.960 -0.000 0.000 0.229 40 G C 0.561 175.461 174.900 -0.001 0.000 1.345 40 G CA 0.348 45.447 45.100 -0.001 0.000 1.100 40 G HN 0.780 nan 8.290 nan 0.000 0.473 41 K N -0.272 120.128 120.400 0.000 0.000 2.356 41 K HA 0.373 4.693 4.320 -0.000 0.000 0.195 41 K C 0.849 177.448 176.600 -0.001 0.000 1.037 41 K CA 1.506 57.793 56.287 0.000 0.000 1.014 41 K CB -0.416 32.086 32.500 0.002 0.000 0.815 41 K HN 0.623 nan 8.250 nan 0.000 0.507 42 D N 1.239 121.639 120.400 -0.001 0.000 2.406 42 D HA 0.129 4.769 4.640 -0.000 0.000 0.234 42 D C -2.264 174.034 176.300 -0.003 0.000 1.196 42 D CA -1.476 52.523 54.000 -0.002 0.000 0.881 42 D CB 0.492 41.291 40.800 -0.002 0.000 1.205 42 D HN 0.131 nan 8.370 nan 0.000 0.453 43 P HA 0.100 nan 4.420 nan 0.000 0.272 43 P C -0.779 176.518 177.300 -0.005 0.000 1.223 43 P CA -0.236 62.862 63.100 -0.004 0.000 0.784 43 P CB 0.692 32.390 31.700 -0.003 0.000 0.923 44 V N 2.636 122.546 119.914 -0.007 0.000 2.448 44 V HA 0.297 4.416 4.120 -0.000 0.000 0.295 44 V C 0.078 176.166 176.094 -0.009 0.000 1.025 44 V CA -0.533 61.763 62.300 -0.008 0.000 0.859 44 V CB 1.339 33.156 31.823 -0.010 0.000 0.988 44 V HN 0.468 nan 8.190 nan 0.000 0.431 45 Q N 3.167 122.961 119.800 -0.009 0.000 2.322 45 Q HA 0.343 4.683 4.340 -0.000 0.000 0.256 45 Q C -0.451 175.541 176.000 -0.013 0.000 0.960 45 Q CA -0.448 55.350 55.803 -0.010 0.000 0.934 45 Q CB 1.017 29.750 28.738 -0.008 0.000 1.200 45 Q HN 0.912 nan 8.270 nan 0.000 0.435 46 C N 1.361 120.653 119.300 -0.014 0.000 2.644 46 C HA 0.161 4.621 4.460 -0.000 0.000 0.330 46 C C 2.305 177.283 174.990 -0.020 0.000 1.606 46 C CA 0.066 59.072 59.018 -0.019 0.000 2.115 46 C CB 0.573 28.301 27.740 -0.020 0.000 1.990 46 C HN 1.070 nan 8.230 nan 0.000 0.581 47 S N 0.445 116.130 115.700 -0.026 0.000 2.400 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 47 S C 1.299 175.884 174.600 -0.025 0.000 1.025 47 S CA 1.444 59.627 58.200 -0.029 0.000 0.993 47 S CB -0.310 62.867 63.200 -0.040 0.000 0.808 47 S HN 0.713 nan 8.310 nan 0.000 0.478 48 R N 0.868 121.355 120.500 -0.021 0.000 2.586 48 R HA 0.316 4.656 4.340 -0.000 0.000 0.336 48 R C -0.386 175.907 176.300 -0.012 0.000 1.060 48 R CA 0.295 56.386 56.100 -0.016 0.000 1.079 48 R CB -0.218 30.073 30.300 -0.014 0.000 1.317 48 R HN 0.305 nan 8.270 nan 0.000 0.568 49 D N -1.162 119.231 120.400 -0.012 0.000 3.099 49 D HA -0.151 4.489 4.640 -0.000 0.000 0.213 49 D C -0.073 176.222 176.300 -0.008 0.000 1.121 49 D CA 1.198 55.193 54.000 -0.010 0.000 0.951 49 D CB -1.575 39.220 40.800 -0.008 0.000 1.102 49 D HN 0.257 nan 8.370 nan 0.000 0.423 50 V N -1.347 118.562 119.914 -0.009 0.000 2.649 50 V HA 0.519 4.639 4.120 -0.000 0.000 0.292 50 V C 0.497 176.587 176.094 -0.008 0.000 1.055 50 V CA -0.497 61.799 62.300 -0.007 0.000 1.023 50 V CB 2.044 33.863 31.823 -0.006 0.000 0.992 50 V HN -0.074 nan 8.190 nan 0.000 0.480 51 V N 6.996 126.906 119.914 -0.006 0.000 2.350 51 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 51 V C 0.228 176.318 176.094 -0.006 0.000 1.028 51 V CA -0.256 62.040 62.300 -0.006 0.000 0.860 51 V CB 0.866 32.687 31.823 -0.005 0.000 0.990 51 V HN 0.811 nan 8.190 nan 0.000 0.453 52 I N 3.782 124.348 120.570 -0.008 0.000 2.460 52 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 52 I C -0.346 175.767 176.117 -0.007 0.000 0.989 52 I CA -0.332 60.963 61.300 -0.008 0.000 1.173 52 I CB 1.851 39.844 38.000 -0.011 0.000 1.338 52 I HN 0.529 nan 8.210 nan 0.000 0.456 53 C N 6.520 125.817 119.300 -0.005 0.000 2.273 53 C HA 0.415 4.874 4.460 -0.000 0.000 0.328 53 C C -2.018 172.969 174.990 -0.005 0.000 1.275 53 C CA -1.364 57.651 59.018 -0.004 0.000 1.704 53 C CB 0.080 27.819 27.740 -0.002 0.000 2.326 53 C HN 0.472 nan 8.230 nan 0.000 0.517 54 P HA 0.129 nan 4.420 nan 0.000 0.269 54 P C 0.438 177.736 177.300 -0.003 0.000 1.209 54 P CA 0.130 63.225 63.100 -0.007 0.000 0.776 54 P CB 0.702 32.397 31.700 -0.008 0.000 0.876 55 D N 0.214 120.612 120.400 -0.002 0.000 2.224 55 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 55 D C 0.688 176.994 176.300 0.009 0.000 0.965 55 D CA 1.206 55.209 54.000 0.005 0.000 0.852 55 D CB 0.260 41.066 40.800 0.009 0.000 0.947 55 D HN 0.464 nan 8.370 nan 0.000 0.494 56 A N -0.276 122.548 122.820 0.006 0.000 2.544 56 A HA 0.459 4.778 4.320 -0.000 0.000 0.291 56 A C -0.565 177.021 177.584 0.003 0.000 1.055 56 A CA -0.486 51.556 52.037 0.009 0.000 0.651 56 A CB 0.634 19.646 19.000 0.021 0.000 1.296 56 A HN 0.022 nan 8.150 nan 0.000 0.431 57 S N -0.063 115.640 115.700 0.005 0.000 2.614 57 S HA 0.466 4.935 4.470 -0.000 0.000 0.265 57 S C 1.055 175.656 174.600 0.001 0.000 1.303 57 S CA -0.248 57.953 58.200 0.001 0.000 1.000 57 S CB 0.729 63.931 63.200 0.003 0.000 0.935 57 S HN 1.132 nan 8.310 nan 0.000 0.551 58 L N 0.311 121.530 121.223 -0.006 0.000 2.201 58 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 58 L C 2.610 179.483 176.870 0.005 0.000 1.105 58 L CA 1.805 56.639 54.840 -0.009 0.000 0.775 58 L CB -0.671 41.378 42.059 -0.017 0.000 0.913 58 L HN 1.007 nan 8.230 nan 0.000 0.440 59 E N -0.192 120.012 120.200 0.006 0.000 2.077 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 59 E C 1.548 178.160 176.600 0.019 0.000 0.989 59 E CA 1.697 58.103 56.400 0.010 0.000 0.800 59 E CB 0.235 29.939 29.700 0.006 0.000 0.746 59 E HN 0.478 nan 8.360 nan 0.000 0.452 60 D N -0.296 120.118 120.400 0.022 0.000 2.146 60 D HA -0.033 4.607 4.640 -0.000 0.000 0.209 60 D C 1.858 178.191 176.300 0.055 0.000 0.973 60 D CA 1.282 55.300 54.000 0.031 0.000 0.860 60 D CB -0.520 40.295 40.800 0.025 0.000 1.015 60 D HN 0.230 nan 8.370 nan 0.000 0.465 61 A N 1.086 123.946 122.820 0.066 0.000 1.997 61 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 61 A C 2.031 179.734 177.584 0.197 0.000 1.172 61 A CA 1.841 53.956 52.037 0.131 0.000 0.645 61 A CB -0.609 18.432 19.000 0.068 0.000 0.813 61 A HN 0.166 nan 8.150 nan 0.000 0.454 62 K N -0.578 119.891 120.400 0.115 0.000 2.211 62 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 62 K C 1.811 178.467 176.600 0.094 0.000 1.050 62 K CA 1.527 57.883 56.287 0.115 0.000 0.945 62 K CB -0.208 32.323 32.500 0.051 0.000 0.732 62 K HN 0.427 nan 8.250 nan 0.000 0.451 63 K N 1.468 121.907 120.400 0.064 0.000 2.469 63 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 63 K C -0.081 176.527 176.600 0.013 0.000 1.028 63 K CA 0.344 56.650 56.287 0.030 0.000 1.170 63 K CB -0.010 32.502 32.500 0.020 0.000 0.874 63 K HN 0.323 nan 8.250 nan 0.000 0.507 64 E N 0.546 120.760 120.200 0.022 0.000 2.400 64 E HA 0.423 4.773 4.350 -0.000 0.000 0.232 64 E C 0.695 177.168 176.600 -0.212 0.000 0.988 64 E CA -0.014 56.353 56.400 -0.055 0.000 0.823 64 E CB -0.119 29.579 29.700 -0.003 0.000 1.246 64 E HN 0.562 nan 8.360 nan 0.000 0.441 65 G N 4.332 113.039 108.800 -0.155 0.000 2.586 65 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.308 65 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.308 65 G C -2.244 172.496 174.900 -0.268 0.000 1.317 65 G CA -0.324 44.664 45.100 -0.186 0.000 0.922 65 G HN 0.524 nan 8.290 nan 0.000 0.551 66 P HA 0.520 nan 4.420 nan 0.000 0.290 66 P C -1.329 175.806 177.300 -0.275 0.000 1.276 66 P CA -0.373 62.622 63.100 -0.174 0.000 0.808 66 P CB 0.895 32.547 31.700 -0.080 0.000 0.966 67 Y N 0.415 120.710 120.300 -0.009 0.000 2.361 67 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 67 Y C 1.804 177.698 175.900 -0.010 0.000 1.101 67 Y CA -0.030 58.064 58.100 -0.009 0.000 1.137 67 Y CB 1.009 39.465 38.460 -0.007 0.000 1.207 67 Y HN 0.349 nan 8.280 nan 0.000 0.463 68 D N 1.090 121.572 120.400 0.136 0.000 2.312 68 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 68 D C -0.296 176.040 176.300 0.060 0.000 0.964 68 D CA 1.143 55.184 54.000 0.068 0.000 0.877 68 D CB 0.677 41.502 40.800 0.040 0.000 0.924 68 D HN 0.206 nan 8.370 nan 0.000 0.515 69 V N 0.363 120.325 119.914 0.080 0.000 3.000 69 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 69 V C -1.685 174.422 176.094 0.020 0.000 1.251 69 V CA -0.708 61.612 62.300 0.033 0.000 0.972 69 V CB 2.543 34.360 31.823 -0.011 0.000 1.065 69 V HN -0.272 nan 8.190 nan 0.000 0.431 70 V N 6.508 126.426 119.914 0.007 0.000 2.409 70 V HA 0.623 4.742 4.120 -0.000 0.000 0.291 70 V C -0.179 175.917 176.094 0.002 0.000 1.020 70 V CA -0.280 62.005 62.300 -0.025 0.000 0.848 70 V CB 1.725 33.543 31.823 -0.009 0.000 0.990 70 V HN 1.051 nan 8.190 nan 0.000 0.430 71 V N 6.408 126.320 119.914 -0.002 0.000 2.495 71 V HA 0.699 4.819 4.120 -0.000 0.000 0.298 71 V C -0.821 175.308 176.094 0.058 0.000 1.031 71 V CA -0.511 61.831 62.300 0.070 0.000 0.871 71 V CB 1.683 33.568 31.823 0.103 0.000 0.988 71 V HN 0.688 nan 8.190 nan 0.000 0.432 72 L N 7.057 128.330 121.223 0.082 0.000 2.294 72 L HA 0.576 4.916 4.340 -0.000 0.000 0.283 72 L C -2.329 174.543 176.870 0.003 0.000 1.015 72 L CA -1.714 53.147 54.840 0.035 0.000 0.831 72 L CB 1.672 43.752 42.059 0.035 0.000 1.217 72 L HN 0.454 nan 8.230 nan 0.000 0.420 73 P HA 0.133 nan 4.420 nan 0.000 0.274 73 P C 0.186 177.437 177.300 -0.081 0.000 1.260 73 P CA -0.182 62.878 63.100 -0.066 0.000 0.793 73 P CB 0.726 32.398 31.700 -0.047 0.000 1.048 74 G N -1.434 107.302 108.800 -0.107 0.000 2.714 74 G HA2 0.551 4.511 3.960 -0.000 0.000 0.197 74 G HA3 0.551 4.511 3.960 -0.000 0.000 0.197 74 G C -0.218 174.638 174.900 -0.074 0.000 1.449 74 G CA -0.493 44.550 45.100 -0.094 0.000 1.065 74 G HN 0.820 nan 8.290 nan 0.000 0.575 75 G N -0.967 107.784 108.800 -0.081 0.000 3.338 75 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.686 75 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.686 75 G C 0.574 175.438 174.900 -0.060 0.000 1.053 75 G CA 0.468 45.525 45.100 -0.071 0.000 0.852 75 G HN 0.759 nan 8.290 nan 0.000 0.545 76 N N 0.967 119.628 118.700 -0.065 0.000 2.036 76 N HA -0.172 4.568 4.740 -0.000 0.000 0.199 76 N C 2.367 177.856 175.510 -0.035 0.000 1.036 76 N CA 2.077 55.097 53.050 -0.051 0.000 0.870 76 N CB -0.120 38.337 38.487 -0.051 0.000 1.055 76 N HN 0.686 nan 8.380 nan 0.000 0.436 77 L N 0.190 121.395 121.223 -0.031 0.000 2.027 77 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 77 L C 2.384 179.243 176.870 -0.018 0.000 1.074 77 L CA 1.620 56.447 54.840 -0.022 0.000 0.745 77 L CB -0.976 41.071 42.059 -0.020 0.000 0.898 77 L HN 0.284 nan 8.230 nan 0.000 0.433 78 G N -0.775 108.011 108.800 -0.023 0.000 2.446 78 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 78 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 78 G C 1.647 176.539 174.900 -0.013 0.000 1.168 78 G CA 0.818 45.907 45.100 -0.019 0.000 0.771 78 G HN 0.548 nan 8.290 nan 0.000 0.551 79 A N 0.152 122.960 122.820 -0.021 0.000 1.933 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 79 A C 2.286 179.865 177.584 -0.009 0.000 1.175 79 A CA 2.082 54.110 52.037 -0.015 0.000 0.628 79 A CB -0.528 18.458 19.000 -0.025 0.000 0.814 79 A HN 0.483 nan 8.150 nan 0.000 0.444 80 Q N -0.176 119.617 119.800 -0.012 0.000 2.030 80 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 80 Q C 1.846 177.848 176.000 0.003 0.000 0.986 80 Q CA 1.879 57.677 55.803 -0.009 0.000 0.843 80 Q CB -0.201 28.531 28.738 -0.010 0.000 0.904 80 Q HN 0.658 nan 8.270 nan 0.000 0.420 81 N N 0.345 119.049 118.700 0.006 0.000 2.104 81 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 81 N C 1.872 177.404 175.510 0.038 0.000 1.024 81 N CA 1.172 54.232 53.050 0.017 0.000 0.853 81 N CB -0.276 38.216 38.487 0.009 0.000 1.008 81 N HN 0.303 nan 8.380 nan 0.000 0.424 82 L N 0.465 121.712 121.223 0.040 0.000 2.056 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 82 L C 2.338 179.296 176.870 0.147 0.000 1.078 82 L CA 0.802 55.690 54.840 0.079 0.000 0.749 82 L CB -0.376 41.718 42.059 0.058 0.000 0.901 82 L HN 0.070 nan 8.230 nan 0.000 0.433 83 S N -0.241 115.485 115.700 0.043 0.000 2.383 83 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 83 S C 1.513 176.087 174.600 -0.043 0.000 1.030 83 S CA 1.362 59.508 58.200 -0.089 0.000 1.002 83 S CB -0.220 62.923 63.200 -0.095 0.000 0.829 83 S HN 0.490 nan 8.310 nan 0.000 0.467 84 E N 0.733 120.962 120.200 0.048 0.000 2.476 84 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 84 E C 0.091 176.764 176.600 0.121 0.000 1.064 84 E CA -0.177 56.267 56.400 0.072 0.000 0.866 84 E CB 0.318 30.040 29.700 0.036 0.000 0.952 84 E HN 0.136 nan 8.360 nan 0.000 0.492 85 S N 0.384 116.190 115.700 0.178 0.000 2.422 85 S HA 0.411 4.881 4.470 -0.000 0.000 0.298 85 S C 1.019 175.643 174.600 0.040 0.000 1.118 85 S CA -0.285 57.976 58.200 0.101 0.000 1.083 85 S CB 1.166 64.405 63.200 0.064 0.000 0.971 85 S HN 0.247 nan 8.310 nan 0.000 0.478 86 A N 5.390 128.219 122.820 0.015 0.000 1.940 86 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 86 A C 2.340 179.867 177.584 -0.094 0.000 1.176 86 A CA 1.886 53.899 52.037 -0.040 0.000 0.631 86 A CB -1.214 17.779 19.000 -0.011 0.000 0.814 86 A HN 1.194 nan 8.150 nan 0.000 0.446 87 A N -0.619 122.165 122.820 -0.060 0.000 1.877 87 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 87 A C 2.232 179.756 177.584 -0.100 0.000 1.186 87 A CA 1.845 53.846 52.037 -0.060 0.000 0.620 87 A CB -0.930 18.052 19.000 -0.030 0.000 0.822 87 A HN 0.404 nan 8.150 nan 0.000 0.443 88 V N 0.283 120.126 119.914 -0.119 0.000 2.358 88 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 88 V C 2.534 178.416 176.094 -0.352 0.000 1.047 88 V CA 2.294 64.504 62.300 -0.150 0.000 1.035 88 V CB -0.626 31.177 31.823 -0.033 0.000 0.658 88 V HN 0.683 nan 8.190 nan 0.000 0.452 89 K N 0.127 120.106 120.400 -0.702 0.000 2.063 89 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 89 K C 2.228 178.638 176.600 -0.316 0.000 1.048 89 K CA 2.186 57.952 56.287 -0.870 0.000 0.928 89 K CB -0.134 31.946 32.500 -0.700 0.000 0.713 89 K HN 0.592 nan 8.250 nan 0.000 0.442 90 E N 0.479 120.558 120.200 -0.202 0.000 2.047 90 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 90 E C 2.094 178.650 176.600 -0.074 0.000 0.987 90 E CA 1.106 57.443 56.400 -0.105 0.000 0.799 90 E CB -0.048 29.610 29.700 -0.071 0.000 0.752 90 E HN 0.350 nan 8.360 nan 0.000 0.449 91 I N 0.954 121.481 120.570 -0.072 0.000 2.179 91 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 91 I C 2.416 178.519 176.117 -0.024 0.000 1.088 91 I CA 0.938 62.220 61.300 -0.030 0.000 1.357 91 I CB -0.163 37.821 38.000 -0.027 0.000 1.051 91 I HN 0.240 nan 8.210 nan 0.000 0.409 92 L N 0.144 121.339 121.223 -0.048 0.000 2.056 92 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 92 L C 2.584 179.447 176.870 -0.011 0.000 1.078 92 L CA 1.180 56.012 54.840 -0.014 0.000 0.749 92 L CB -0.503 41.559 42.059 0.006 0.000 0.901 92 L HN 0.147 nan 8.230 nan 0.000 0.433 93 K N 0.575 120.952 120.400 -0.037 0.000 2.026 93 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 93 K C 2.009 178.598 176.600 -0.019 0.000 1.048 93 K CA 1.577 57.844 56.287 -0.033 0.000 0.929 93 K CB -0.121 32.349 32.500 -0.050 0.000 0.713 93 K HN 0.214 nan 8.250 nan 0.000 0.439 94 E N -0.355 119.835 120.200 -0.017 0.000 2.051 94 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 94 E C 2.035 178.640 176.600 0.008 0.000 0.991 94 E CA 1.327 57.724 56.400 -0.005 0.000 0.799 94 E CB -0.069 29.630 29.700 -0.001 0.000 0.748 94 E HN 0.245 nan 8.360 nan 0.000 0.449 95 Q N 1.121 120.931 119.800 0.017 0.000 2.096 95 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 95 Q C 1.822 177.836 176.000 0.022 0.000 0.982 95 Q CA 2.201 58.021 55.803 0.029 0.000 0.850 95 Q CB -0.166 28.594 28.738 0.037 0.000 0.901 95 Q HN 0.383 nan 8.270 nan 0.000 0.422 96 E N -0.335 119.876 120.200 0.018 0.000 2.023 96 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 96 E C 1.672 178.279 176.600 0.012 0.000 1.003 96 E CA 1.543 57.954 56.400 0.019 0.000 0.809 96 E CB -0.268 29.441 29.700 0.015 0.000 0.755 96 E HN 0.589 nan 8.360 nan 0.000 0.449 97 N N 0.048 118.750 118.700 0.003 0.000 2.149 97 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 97 N C 1.974 177.486 175.510 0.004 0.000 1.019 97 N CA 0.818 53.868 53.050 0.000 0.000 0.857 97 N CB -0.215 38.268 38.487 -0.006 0.000 0.997 97 N HN 0.095 nan 8.380 nan 0.000 0.426 98 R N 1.630 122.133 120.500 0.006 0.000 2.339 98 R HA -0.058 4.282 4.340 -0.000 0.000 0.199 98 R C 0.348 176.654 176.300 0.009 0.000 1.018 98 R CA 1.083 57.187 56.100 0.006 0.000 1.036 98 R CB -0.142 30.163 30.300 0.009 0.000 0.899 98 R HN 0.064 nan 8.270 nan 0.000 0.473 99 K N -1.048 119.359 120.400 0.012 0.000 3.167 99 K HA -0.117 4.203 4.320 -0.000 0.000 0.272 99 K C -0.191 176.419 176.600 0.016 0.000 1.137 99 K CA 0.999 57.295 56.287 0.014 0.000 0.800 99 K CB -2.744 29.762 32.500 0.011 0.000 1.253 99 K HN 0.622 nan 8.250 nan 0.000 0.497 100 G N -0.083 108.730 108.800 0.021 0.000 2.367 100 G HA2 0.655 4.615 3.960 -0.000 0.000 0.314 100 G HA3 0.655 4.615 3.960 -0.000 0.000 0.314 100 G C 0.099 175.014 174.900 0.026 0.000 1.130 100 G CA -0.242 44.873 45.100 0.025 0.000 0.864 100 G HN 1.266 nan 8.290 nan 0.000 0.486 101 L N 2.243 123.478 121.223 0.020 0.000 2.540 101 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 101 L C -0.105 176.777 176.870 0.019 0.000 1.212 101 L CA 0.378 55.226 54.840 0.013 0.000 0.893 101 L CB 0.025 42.081 42.059 -0.005 0.000 1.138 101 L HN 0.347 nan 8.230 nan 0.000 0.491 102 I N 5.313 125.899 120.570 0.026 0.000 2.433 102 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 102 I C -0.293 175.854 176.117 0.049 0.000 1.001 102 I CA -0.643 60.681 61.300 0.039 0.000 1.119 102 I CB 1.722 39.754 38.000 0.053 0.000 1.289 102 I HN 0.783 nan 8.210 nan 0.000 0.438 103 A N 5.179 128.043 122.820 0.072 0.000 2.335 103 A HA 0.906 5.226 4.320 -0.000 0.000 0.304 103 A C -0.763 177.000 177.584 0.298 0.000 1.118 103 A CA -0.431 51.700 52.037 0.158 0.000 0.757 103 A CB 1.363 20.359 19.000 -0.007 0.000 1.188 103 A HN 0.785 nan 8.150 nan 0.000 0.460 104 A N 2.204 125.192 122.820 0.280 0.000 2.380 104 A HA 0.913 5.232 4.320 -0.000 0.000 0.315 104 A C -0.762 176.782 177.584 -0.065 0.000 1.101 104 A CA -0.579 51.525 52.037 0.112 0.000 0.771 104 A CB 1.117 20.141 19.000 0.039 0.000 1.287 104 A HN 1.563 nan 8.150 nan 0.000 0.436 105 I N 0.633 121.037 120.570 -0.278 0.000 2.827 105 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 105 I C 0.455 176.424 176.117 -0.246 0.000 1.235 105 I CA 0.024 61.043 61.300 -0.468 0.000 1.021 105 I CB 1.508 38.819 38.000 -1.148 0.000 1.259 105 I HN 1.568 nan 8.210 nan 0.000 0.427 106 C N 4.316 123.523 119.300 -0.155 0.000 4.624 106 C HA -0.318 4.142 4.460 -0.000 0.000 0.258 106 C C 2.071 177.062 174.990 0.000 0.000 1.914 106 C CA 1.427 60.425 59.018 -0.035 0.000 1.753 106 C CB -1.727 25.966 27.740 -0.079 0.000 3.227 106 C HN 1.192 nan 8.230 nan 0.000 0.721 107 A N 0.940 123.738 122.820 -0.036 0.000 2.169 107 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 107 A C 2.285 179.851 177.584 -0.031 0.000 1.168 107 A CA 1.838 53.862 52.037 -0.021 0.000 0.813 107 A CB -1.032 17.943 19.000 -0.042 0.000 0.861 107 A HN 2.165 nan 8.150 nan 0.000 0.481 108 G N 1.637 110.405 108.800 -0.054 0.000 2.505 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 108 G C -0.103 174.781 174.900 -0.027 0.000 1.145 108 G CA 1.408 46.481 45.100 -0.044 0.000 0.761 108 G HN 0.522 nan 8.290 nan 0.000 0.571 109 P HA -0.109 nan 4.420 nan 0.000 0.221 109 P C 1.973 179.241 177.300 -0.052 0.000 1.145 109 P CA 1.902 64.970 63.100 -0.055 0.000 0.795 109 P CB -0.492 31.154 31.700 -0.089 0.000 0.775 110 T N -3.397 111.143 114.554 -0.025 0.000 3.155 110 T HA 0.117 4.467 4.350 -0.000 0.000 0.264 110 T C 1.651 176.349 174.700 -0.003 0.000 1.160 110 T CA 0.837 62.936 62.100 -0.002 0.000 1.075 110 T CB -0.699 68.173 68.868 0.007 0.000 0.921 110 T HN 0.031 nan 8.240 nan 0.000 0.533 111 A N 0.809 123.627 122.820 -0.003 0.000 2.081 111 A HA 0.434 4.754 4.320 -0.000 0.000 0.214 111 A C 2.194 179.800 177.584 0.036 0.000 1.158 111 A CA 0.182 52.214 52.037 -0.007 0.000 0.724 111 A CB -0.393 18.634 19.000 0.046 0.000 0.826 111 A HN 0.543 nan 8.150 nan 0.000 0.463 112 L N -0.766 120.502 121.223 0.074 0.000 2.109 112 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 112 L C 2.465 179.482 176.870 0.245 0.000 1.086 112 L CA 0.859 55.790 54.840 0.152 0.000 0.760 112 L CB -0.527 41.603 42.059 0.119 0.000 0.910 112 L HN 0.458 nan 8.230 nan 0.000 0.437 113 L N 0.637 122.013 121.223 0.255 0.000 1.994 113 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 113 L C 2.656 179.637 176.870 0.185 0.000 1.071 113 L CA 2.097 57.176 54.840 0.397 0.000 0.745 113 L CB -0.873 41.383 42.059 0.328 0.000 0.892 113 L HN 0.131 nan 8.230 nan 0.000 0.431 114 A N -1.520 121.294 122.820 -0.010 0.000 1.978 114 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 114 A C 1.572 178.988 177.584 -0.280 0.000 1.170 114 A CA 1.801 53.721 52.037 -0.195 0.000 0.636 114 A CB -0.867 17.904 19.000 -0.381 0.000 0.810 114 A HN 0.737 nan 8.150 nan 0.000 0.448 115 H N -0.495 118.606 119.070 0.051 0.000 2.487 115 H HA 0.257 4.813 4.556 -0.000 0.000 0.290 115 H C -0.440 174.839 175.328 -0.081 0.000 1.081 115 H CA 0.135 56.178 56.048 -0.007 0.000 1.116 115 H CB -0.431 29.331 29.762 -0.001 0.000 1.560 115 H HN 0.679 nan 8.280 nan 0.000 0.548 116 E N 0.893 121.061 120.200 -0.054 0.000 2.183 116 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 116 E C -0.446 175.835 176.600 -0.531 0.000 1.364 116 E CA 0.314 56.406 56.400 -0.513 0.000 0.700 116 E CB -1.486 27.850 29.700 -0.608 0.000 1.106 116 E HN 0.518 nan 8.360 nan 0.000 0.347 117 I N -0.587 119.922 120.570 -0.101 0.000 2.693 117 I HA 0.413 4.582 4.170 -0.000 0.000 0.303 117 I C 1.645 177.927 176.117 0.276 0.000 1.025 117 I CA -0.210 61.105 61.300 0.025 0.000 1.086 117 I CB 1.797 39.855 38.000 0.097 0.000 1.268 117 I HN 0.305 nan 8.210 nan 0.000 0.440 118 G N 3.567 112.494 108.800 0.211 0.000 2.180 118 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 118 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 118 G C 0.249 175.393 174.900 0.406 0.000 0.989 118 G CA -0.249 45.041 45.100 0.316 0.000 0.692 118 G HN 0.361 nan 8.290 nan 0.000 0.526 119 F N 0.854 120.790 119.950 -0.022 0.000 2.548 119 F HA 0.315 4.841 4.527 -0.000 0.000 0.403 119 F C 1.773 177.502 175.800 -0.119 0.000 1.004 119 F CA 1.514 59.346 58.000 -0.280 0.000 1.177 119 F CB 0.081 38.947 39.000 -0.224 0.000 0.974 119 F HN 1.005 nan 8.300 nan 0.000 0.541 120 G N 2.291 111.075 108.800 -0.026 0.000 2.176 120 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 120 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 120 G C 0.329 175.303 174.900 0.125 0.000 0.986 120 G CA 0.056 45.185 45.100 0.048 0.000 0.643 120 G HN 0.711 nan 8.290 nan 0.000 0.522 121 S N 0.087 115.928 115.700 0.234 0.000 2.616 121 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 121 S C 0.377 175.109 174.600 0.219 0.000 1.234 121 S CA -0.448 57.886 58.200 0.223 0.000 1.028 121 S CB 1.564 64.913 63.200 0.248 0.000 0.988 121 S HN 0.460 nan 8.310 nan 0.000 0.522 122 K N 2.280 122.752 120.400 0.120 0.000 2.322 122 K HA 0.428 4.747 4.320 -0.000 0.000 0.283 122 K C -0.572 176.041 176.600 0.022 0.000 1.042 122 K CA -0.328 56.001 56.287 0.071 0.000 0.958 122 K CB 0.216 32.736 32.500 0.032 0.000 0.984 122 K HN 0.465 nan 8.250 nan 0.000 0.473 123 V N -0.384 119.503 119.914 -0.045 0.000 3.159 123 V HA 0.668 4.787 4.120 -0.000 0.000 0.308 123 V C -0.726 175.120 176.094 -0.413 0.000 1.190 123 V CA -0.841 61.362 62.300 -0.162 0.000 1.037 123 V CB 1.774 33.479 31.823 -0.196 0.000 1.060 123 V HN 0.765 nan 8.190 nan 0.000 0.437 124 T N 0.977 115.292 114.554 -0.398 0.000 2.896 124 T HA 0.894 5.243 4.350 -0.000 0.000 0.297 124 T C -0.380 174.166 174.700 -0.258 0.000 1.108 124 T CA 0.526 62.269 62.100 -0.596 0.000 1.004 124 T CB 1.845 70.485 68.868 -0.380 0.000 1.159 124 T HN 1.830 nan 8.240 nan 0.000 0.499 125 T N 0.110 114.609 114.554 -0.092 0.000 2.647 125 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 125 T C -0.659 174.105 174.700 0.108 0.000 1.126 125 T CA -0.667 61.470 62.100 0.062 0.000 1.040 125 T CB 0.561 69.522 68.868 0.155 0.000 1.472 125 T HN 0.772 nan 8.240 nan 0.000 0.500 126 H N 1.297 120.390 119.070 0.039 0.000 2.815 126 H HA 0.332 4.888 4.556 0.001 0.000 0.350 126 H C -1.840 173.530 175.328 0.070 0.000 1.080 126 H CA -0.837 55.229 56.048 0.031 0.000 1.433 126 H CB 1.120 30.881 29.762 -0.002 0.000 1.432 126 H HN 0.278 nan 8.280 nan 0.000 0.592 127 P HA -0.211 nan 4.420 nan 0.000 0.216 127 P C 1.201 178.506 177.300 0.008 0.000 1.154 127 P CA 1.548 64.557 63.100 -0.151 0.000 0.865 127 P CB 0.146 31.703 31.700 -0.239 0.000 0.789 128 L N -2.122 119.234 121.223 0.222 0.000 2.551 128 L HA -0.018 4.322 4.340 -0.000 0.000 0.228 128 L C 2.076 179.027 176.870 0.134 0.000 1.153 128 L CA 0.732 55.696 54.840 0.205 0.000 0.851 128 L CB -0.651 41.560 42.059 0.252 0.000 0.959 128 L HN -0.030 nan 8.230 nan 0.000 0.451 129 A N -0.535 122.381 122.820 0.160 0.000 2.220 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.211 129 A C 2.264 179.879 177.584 0.052 0.000 1.176 129 A CA 0.217 52.312 52.037 0.096 0.000 0.834 129 A CB -0.066 19.007 19.000 0.121 0.000 0.868 129 A HN 0.243 nan 8.150 nan 0.000 0.488 130 K N 0.531 120.934 120.400 0.004 0.000 2.044 130 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 130 K C 1.608 178.128 176.600 -0.134 0.000 1.049 130 K CA 2.126 58.314 56.287 -0.165 0.000 0.927 130 K CB -0.279 31.956 32.500 -0.443 0.000 0.713 130 K HN 0.374 nan 8.250 nan 0.000 0.443 131 D N 0.559 120.904 120.400 -0.091 0.000 2.137 131 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 131 D C 0.790 177.072 176.300 -0.030 0.000 0.998 131 D CA 1.465 55.426 54.000 -0.065 0.000 0.839 131 D CB -0.019 40.757 40.800 -0.040 0.000 0.962 131 D HN 0.187 nan 8.370 nan 0.000 0.446 136 G N 1.869 110.529 108.800 -0.234 0.000 2.137 136 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.237 136 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.237 136 G C 0.876 175.218 174.900 -0.931 0.000 1.002 136 G CA 0.599 45.391 45.100 -0.514 0.000 0.702 136 G HN 1.780 nan 8.290 nan 0.000 0.515 137 G N -0.029 108.483 108.800 -0.480 0.000 2.425 137 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.290 137 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.290 137 G C 0.795 175.400 174.900 -0.492 0.000 0.863 137 G CA 1.128 46.007 45.100 -0.368 0.000 1.047 137 G HN 0.906 nan 8.290 nan 0.000 0.495 138 H N -1.757 117.053 119.070 -0.433 0.000 2.547 138 H HA 0.206 4.762 4.556 -0.000 0.000 0.266 138 H C 0.360 175.094 175.328 -0.990 0.000 0.988 138 H CA 0.876 56.328 56.048 -0.993 0.000 1.147 138 H CB 0.264 28.907 29.762 -1.866 0.000 1.365 138 H HN 0.661 nan 8.280 nan 0.000 0.589 139 Y N -1.235 119.026 120.300 -0.065 0.000 2.625 139 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 139 Y C 0.299 176.219 175.900 0.034 0.000 1.123 139 Y CA -1.032 57.080 58.100 0.019 0.000 1.046 139 Y CB 1.120 39.623 38.460 0.071 0.000 1.299 139 Y HN -0.321 nan 8.280 nan 0.000 0.464 140 T N 1.082 115.769 114.554 0.222 0.000 2.837 140 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 140 T C -1.443 173.368 174.700 0.184 0.000 0.984 140 T CA -0.342 61.851 62.100 0.154 0.000 1.049 140 T CB 0.202 69.129 68.868 0.097 0.000 0.947 140 T HN 0.423 nan 8.240 nan 0.000 0.472 141 Y N 1.836 122.165 120.300 0.048 0.000 2.352 141 Y HA 0.554 5.104 4.550 -0.000 0.000 0.326 141 Y C 0.413 176.324 175.900 0.018 0.000 1.166 141 Y CA -0.113 58.004 58.100 0.029 0.000 1.182 141 Y CB 1.364 39.833 38.460 0.014 0.000 1.216 141 Y HN 0.573 nan 8.280 nan 0.000 0.474 142 S N 2.293 117.680 115.700 -0.523 0.000 2.599 142 S HA 0.417 4.887 4.470 -0.000 0.000 0.294 142 S C -0.430 173.972 174.600 -0.330 0.000 1.094 142 S CA -0.610 57.421 58.200 -0.282 0.000 0.931 142 S CB 1.250 64.319 63.200 -0.219 0.000 1.093 142 S HN 0.831 nan 8.310 nan 0.000 0.488 143 E N 1.075 121.221 120.200 -0.091 0.000 2.660 143 E HA 0.207 4.557 4.350 -0.000 0.000 0.216 143 E C -0.579 175.999 176.600 -0.036 0.000 0.986 143 E CA -0.328 56.057 56.400 -0.025 0.000 1.037 143 E CB 0.369 30.106 29.700 0.061 0.000 1.041 143 E HN 0.445 nan 8.360 nan 0.000 0.480 144 N N 1.627 120.294 118.700 -0.056 0.000 2.492 144 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 144 N C 1.043 176.536 175.510 -0.028 0.000 1.215 144 N CA 0.242 53.274 53.050 -0.031 0.000 0.923 144 N CB 0.796 39.265 38.487 -0.029 0.000 1.092 144 N HN 0.167 nan 8.380 nan 0.000 0.448 145 R N 0.666 121.164 120.500 -0.004 0.000 2.103 145 R HA -0.065 4.275 4.340 -0.000 0.000 0.242 145 R C 0.127 176.444 176.300 0.029 0.000 1.142 145 R CA 1.011 57.118 56.100 0.012 0.000 0.960 145 R CB -0.022 30.296 30.300 0.031 0.000 0.858 145 R HN 0.274 nan 8.270 nan 0.000 0.439 146 V N 1.122 121.057 119.914 0.036 0.000 2.531 146 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 146 V C -0.928 175.180 176.094 0.024 0.000 1.034 146 V CA -0.844 61.495 62.300 0.064 0.000 0.865 146 V CB 1.930 33.804 31.823 0.085 0.000 0.995 146 V HN 0.045 nan 8.190 nan 0.000 0.424 147 E N 3.879 124.090 120.200 0.018 0.000 2.191 147 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 147 E C -0.872 175.733 176.600 0.008 0.000 0.881 147 E CA -0.556 55.838 56.400 -0.010 0.000 0.757 147 E CB 1.584 31.249 29.700 -0.059 0.000 1.147 147 E HN 0.588 nan 8.360 nan 0.000 0.414 148 K N 3.879 124.282 120.400 0.005 0.000 2.559 148 K HA 0.291 4.610 4.320 -0.000 0.000 0.249 148 K C -1.474 175.133 176.600 0.012 0.000 0.958 148 K CA -0.679 55.613 56.287 0.008 0.000 0.901 148 K CB 0.836 33.336 32.500 -0.001 0.000 1.124 148 K HN 0.411 nan 8.250 nan 0.000 0.437 149 D N 4.036 124.449 120.400 0.023 0.000 2.472 149 D HA 0.354 4.994 4.640 -0.000 0.000 0.234 149 D C 0.788 177.110 176.300 0.037 0.000 1.088 149 D CA 0.807 54.826 54.000 0.032 0.000 0.882 149 D CB 0.898 41.727 40.800 0.047 0.000 1.037 149 D HN 0.811 nan 8.370 nan 0.000 0.520 150 G N 3.599 112.415 108.800 0.027 0.000 2.601 150 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.306 150 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.306 150 G C 0.610 175.524 174.900 0.023 0.000 1.172 150 G CA 0.487 45.603 45.100 0.026 0.000 0.966 150 G HN 0.558 nan 8.290 nan 0.000 0.542 151 L N 0.470 121.712 121.223 0.031 0.000 2.965 151 L HA 0.523 4.863 4.340 -0.000 0.000 0.254 151 L C -0.430 176.462 176.870 0.036 0.000 1.220 151 L CA -0.174 54.682 54.840 0.027 0.000 1.023 151 L CB 0.562 42.637 42.059 0.027 0.000 1.355 151 L HN 0.265 nan 8.230 nan 0.000 0.545 152 I N 0.852 121.449 120.570 0.044 0.000 2.411 152 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 152 I C -0.722 175.420 176.117 0.042 0.000 1.012 152 I CA -0.333 61.000 61.300 0.054 0.000 1.119 152 I CB 1.809 39.858 38.000 0.081 0.000 1.261 152 I HN -0.124 nan 8.210 nan 0.000 0.448 153 L N 7.834 129.084 121.223 0.045 0.000 2.305 153 L HA 0.802 5.142 4.340 -0.000 0.000 0.284 153 L C 0.111 177.069 176.870 0.148 0.000 1.013 153 L CA 0.213 55.084 54.840 0.053 0.000 0.819 153 L CB 1.238 43.285 42.059 -0.020 0.000 1.227 153 L HN 0.756 nan 8.230 nan 0.000 0.417 154 T N 0.824 115.459 114.554 0.135 0.000 2.916 154 T HA 0.853 5.203 4.350 -0.000 0.000 0.292 154 T C -0.401 174.388 174.700 0.150 0.000 1.064 154 T CA -0.743 61.442 62.100 0.140 0.000 1.011 154 T CB 1.773 70.640 68.868 -0.001 0.000 1.152 154 T HN 0.555 nan 8.240 nan 0.000 0.510 155 S N -1.346 114.377 115.700 0.038 0.000 2.638 155 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 155 S C 0.445 174.992 174.600 -0.087 0.000 1.157 155 S CA -0.897 57.296 58.200 -0.011 0.000 0.826 155 S CB 1.845 65.038 63.200 -0.011 0.000 1.139 155 S HN 0.781 nan 8.310 nan 0.000 0.474 156 R N 0.530 120.997 120.500 -0.054 0.000 2.223 156 R HA 0.394 4.734 4.340 -0.000 0.000 0.198 156 R C 0.985 177.301 176.300 0.026 0.000 0.984 156 R CA 0.553 56.635 56.100 -0.031 0.000 1.018 156 R CB 0.273 30.545 30.300 -0.046 0.000 0.945 156 R HN 0.655 nan 8.270 nan 0.000 0.479 157 G N -0.835 107.962 108.800 -0.004 0.000 2.317 157 G HA2 0.048 4.008 3.960 -0.000 0.000 0.293 157 G HA3 0.048 4.008 3.960 -0.000 0.000 0.293 157 G C -2.540 172.358 174.900 -0.003 0.000 1.287 157 G CA -1.011 44.120 45.100 0.052 0.000 0.850 157 G HN -0.326 nan 8.290 nan 0.000 0.515 158 P HA -0.063 nan 4.420 nan 0.000 0.216 158 P C 2.031 179.360 177.300 0.048 0.000 1.157 158 P CA 2.359 65.463 63.100 0.007 0.000 0.880 158 P CB 0.013 31.724 31.700 0.018 0.000 0.791 159 G N -1.374 107.467 108.800 0.068 0.000 2.535 159 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 159 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 159 G C 1.185 176.153 174.900 0.114 0.000 1.122 159 G CA 1.458 46.615 45.100 0.094 0.000 0.769 159 G HN 0.413 nan 8.290 nan 0.000 0.549 160 T N -3.288 111.316 114.554 0.083 0.000 3.069 160 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 160 T C 2.130 176.911 174.700 0.134 0.000 1.053 160 T CA 0.763 62.924 62.100 0.103 0.000 0.964 160 T CB 0.318 69.222 68.868 0.060 0.000 1.005 160 T HN 0.016 nan 8.240 nan 0.000 0.532 161 S N 1.163 116.912 115.700 0.083 0.000 2.400 161 S HA 0.012 4.482 4.470 -0.000 0.000 0.232 161 S C 1.170 175.787 174.600 0.029 0.000 1.025 161 S CA 1.166 59.380 58.200 0.024 0.000 0.993 161 S CB -0.505 62.621 63.200 -0.123 0.000 0.808 161 S HN 0.586 nan 8.310 nan 0.000 0.478 162 F N 1.512 121.524 119.950 0.104 0.000 2.128 162 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 162 F C 2.426 178.277 175.800 0.085 0.000 1.100 162 F CA 0.929 58.978 58.000 0.082 0.000 1.260 162 F CB -0.470 38.560 39.000 0.049 0.000 1.009 162 F HN 0.161 nan 8.300 nan 0.000 0.476 163 E N -0.323 120.041 120.200 0.273 0.000 2.110 163 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 163 E C 1.936 178.631 176.600 0.158 0.000 0.988 163 E CA 1.435 57.940 56.400 0.175 0.000 0.804 163 E CB -0.406 29.381 29.700 0.144 0.000 0.745 163 E HN 0.378 nan 8.360 nan 0.000 0.458 164 F N 1.459 121.427 119.950 0.030 0.000 2.075 164 F HA -0.186 4.341 4.527 0.000 0.000 0.297 164 F C 2.208 178.001 175.800 -0.011 0.000 1.113 164 F CA 1.581 59.580 58.000 -0.001 0.000 1.218 164 F CB -0.538 38.451 39.000 -0.018 0.000 0.984 164 F HN -0.025 nan 8.300 nan 0.000 0.472 165 A N 0.812 123.650 122.820 0.029 0.000 1.883 165 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 165 A C 2.345 179.872 177.584 -0.096 0.000 1.186 165 A CA 1.939 53.919 52.037 -0.097 0.000 0.624 165 A CB -1.309 17.665 19.000 -0.043 0.000 0.822 165 A HN 0.516 nan 8.150 nan 0.000 0.444 166 L N -0.861 120.359 121.223 -0.004 0.000 2.083 166 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 166 L C 3.101 179.946 176.870 -0.042 0.000 1.083 166 L CA 0.989 55.832 54.840 0.004 0.000 0.752 166 L CB -0.575 41.520 42.059 0.060 0.000 0.899 166 L HN 0.466 nan 8.230 nan 0.000 0.433 167 A N 0.383 123.163 122.820 -0.067 0.000 1.940 167 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 167 A C 2.186 179.688 177.584 -0.137 0.000 1.176 167 A CA 1.529 53.514 52.037 -0.087 0.000 0.631 167 A CB -0.620 18.328 19.000 -0.086 0.000 0.814 167 A HN 0.383 nan 8.150 nan 0.000 0.446 168 I N -0.501 119.932 120.570 -0.229 0.000 2.252 168 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 168 I C 2.301 178.345 176.117 -0.122 0.000 1.102 168 I CA 1.054 62.219 61.300 -0.224 0.000 1.385 168 I CB -0.415 37.393 38.000 -0.320 0.000 1.064 168 I HN 0.149 nan 8.210 nan 0.000 0.414 169 V N 0.989 120.847 119.914 -0.094 0.000 2.295 169 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 169 V C 2.515 178.586 176.094 -0.038 0.000 1.049 169 V CA 2.246 64.515 62.300 -0.051 0.000 1.024 169 V CB -0.692 31.113 31.823 -0.030 0.000 0.648 169 V HN 0.495 nan 8.190 nan 0.000 0.447 170 E N 0.569 120.747 120.200 -0.037 0.000 2.058 170 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 170 E C 2.207 178.791 176.600 -0.028 0.000 0.997 170 E CA 1.575 57.960 56.400 -0.025 0.000 0.801 170 E CB -0.362 29.326 29.700 -0.021 0.000 0.746 170 E HN 0.526 nan 8.360 nan 0.000 0.450 171 A N 0.334 123.130 122.820 -0.040 0.000 1.908 171 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 171 A C 2.083 179.650 177.584 -0.028 0.000 1.181 171 A CA 1.484 53.500 52.037 -0.035 0.000 0.627 171 A CB -0.545 18.425 19.000 -0.050 0.000 0.818 171 A HN 0.325 nan 8.150 nan 0.000 0.445 172 L N -0.845 120.359 121.223 -0.032 0.000 2.084 172 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 172 L C 1.638 178.499 176.870 -0.014 0.000 1.074 172 L CA 1.930 56.757 54.840 -0.021 0.000 0.757 172 L CB -0.607 41.439 42.059 -0.022 0.000 0.918 172 L HN 0.465 nan 8.230 nan 0.000 0.444 173 N N -1.188 117.504 118.700 -0.015 0.000 2.184 173 N HA 0.379 5.119 4.740 -0.000 0.000 0.206 173 N C 0.302 175.808 175.510 -0.008 0.000 1.151 173 N CA 0.406 53.450 53.050 -0.009 0.000 0.878 173 N CB 0.897 39.380 38.487 -0.007 0.000 1.014 173 N HN 0.331 nan 8.380 nan 0.000 0.512 174 G N 1.371 110.165 108.800 -0.010 0.000 2.712 174 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.683 174 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.683 174 G C 0.016 174.913 174.900 -0.006 0.000 1.320 174 G CA -0.629 44.467 45.100 -0.007 0.000 0.847 174 G HN 0.084 nan 8.290 nan 0.000 0.553 175 K N -0.066 120.332 120.400 -0.004 0.000 2.062 175 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 175 K C 2.357 178.957 176.600 0.001 0.000 1.051 175 K CA 1.535 57.821 56.287 -0.001 0.000 0.941 175 K CB -0.041 32.459 32.500 -0.001 0.000 0.719 175 K HN 0.631 nan 8.250 nan 0.000 0.440 176 E N 1.005 121.206 120.200 0.001 0.000 2.085 176 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 176 E C 1.820 178.422 176.600 0.003 0.000 0.994 176 E CA 1.243 57.644 56.400 0.002 0.000 0.801 176 E CB 0.108 29.809 29.700 0.001 0.000 0.743 176 E HN 0.001 nan 8.360 nan 0.000 0.453 177 V N 1.204 121.119 119.914 0.002 0.000 2.358 177 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 177 V C 2.483 178.581 176.094 0.006 0.000 1.047 177 V CA 1.721 64.023 62.300 0.003 0.000 1.035 177 V CB -0.821 31.003 31.823 0.001 0.000 0.658 177 V HN 0.491 nan 8.190 nan 0.000 0.452 178 A N 0.178 123.001 122.820 0.004 0.000 1.883 178 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 178 A C 2.419 180.012 177.584 0.014 0.000 1.186 178 A CA 2.262 54.303 52.037 0.007 0.000 0.624 178 A CB -0.838 18.164 19.000 0.003 0.000 0.822 178 A HN 0.578 nan 8.150 nan 0.000 0.444 179 A N -0.955 121.871 122.820 0.010 0.000 1.969 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 179 A C 2.111 179.702 177.584 0.012 0.000 1.169 179 A CA 1.559 53.602 52.037 0.011 0.000 0.635 179 A CB -0.485 18.519 19.000 0.007 0.000 0.810 179 A HN 0.673 nan 8.150 nan 0.000 0.445 180 Q N -0.633 119.174 119.800 0.011 0.000 2.083 180 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 180 Q C 2.016 178.026 176.000 0.017 0.000 0.969 180 Q CA 1.464 57.274 55.803 0.011 0.000 0.838 180 Q CB -0.237 28.506 28.738 0.009 0.000 0.900 180 Q HN 0.473 nan 8.270 nan 0.000 0.436 181 V N 1.337 121.263 119.914 0.021 0.000 2.667 181 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 181 V C 2.190 178.310 176.094 0.043 0.000 1.065 181 V CA 1.587 63.906 62.300 0.031 0.000 1.083 181 V CB -0.364 31.478 31.823 0.031 0.000 0.692 181 V HN 0.297 nan 8.190 nan 0.000 0.468 182 K N 0.407 120.830 120.400 0.037 0.000 2.076 182 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 182 K C 2.250 178.862 176.600 0.019 0.000 1.051 182 K CA 1.196 57.507 56.287 0.039 0.000 0.949 182 K CB -0.299 32.220 32.500 0.032 0.000 0.726 182 K HN 0.355 nan 8.250 nan 0.000 0.443 183 A N 2.135 124.962 122.820 0.012 0.000 1.870 183 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 183 A C -0.442 177.142 177.584 0.001 0.000 1.224 183 A CA 2.061 54.099 52.037 0.003 0.000 0.650 183 A CB -1.954 17.048 19.000 0.004 0.000 0.836 183 A HN 0.375 nan 8.150 nan 0.000 0.454 184 P HA -0.144 nan 4.420 nan 0.000 0.217 184 P C 1.223 178.528 177.300 0.008 0.000 1.148 184 P CA 0.965 64.071 63.100 0.011 0.000 0.828 184 P CB -0.233 31.480 31.700 0.020 0.000 0.783 185 L N -1.677 119.554 121.223 0.013 0.000 2.349 185 L HA -0.098 4.241 4.340 -0.000 0.000 0.220 185 L C 0.618 177.447 176.870 -0.068 0.000 1.130 185 L CA 0.452 55.289 54.840 -0.004 0.000 0.791 185 L CB -0.954 41.112 42.059 0.011 0.000 0.918 185 L HN -0.204 nan 8.230 nan 0.000 0.444 186 V N 0.164 120.045 119.914 -0.055 0.000 5.820 186 V HA -0.268 3.852 4.120 -0.000 0.000 0.300 186 V C 0.355 176.382 176.094 -0.112 0.000 0.585 186 V CA 0.509 62.770 62.300 -0.065 0.000 0.629 186 V CB -2.160 29.633 31.823 -0.050 0.000 0.291 186 V HN 0.262 nan 8.190 nan 0.000 0.887 187 L N 0.306 121.449 121.223 -0.134 0.000 2.421 187 L HA 0.434 4.774 4.340 -0.000 0.000 0.263 187 L C 0.788 177.593 176.870 -0.109 0.000 1.122 187 L CA -0.048 54.683 54.840 -0.183 0.000 0.804 187 L CB 1.055 42.991 42.059 -0.204 0.000 1.150 187 L HN 0.333 nan 8.230 nan 0.000 0.457 188 K N 0.000 120.338 120.400 -0.103 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 188 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543