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 3aac_1_B DATA FIRST_RESID 3 DATA SEQUENCE YLGKELQKRS EELSRGFYEL VYPPVDMYEE GGYLVVVADL AGFNKEKIKA DATA SEQUENCE RVSGQNELII EAEREITEPG VKYLTQRPKY VRKVIRLPYN VAKDAEISGK DATA SEQUENCE YENGVLTIRI PIAGTSVFKF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 3 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 3 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 4 L N 1.458 122.678 121.223 -0.006 0.000 2.156 4 L HA 0.233 4.571 4.340 -0.003 0.000 0.208 4 L C 2.439 179.305 176.870 -0.006 0.000 1.095 4 L CA 2.844 57.682 54.840 -0.005 0.000 0.770 4 L CB -0.898 41.159 42.059 -0.003 0.000 0.914 4 L HN 1.614 nan 8.230 nan 0.000 0.439 5 G N -0.788 108.006 108.800 -0.009 0.000 2.470 5 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.220 5 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.220 5 G C 1.765 176.656 174.900 -0.014 0.000 1.121 5 G CA 0.811 45.904 45.100 -0.012 0.000 0.766 5 G HN 0.699 nan 8.290 nan 0.000 0.553 6 K N 0.356 120.748 120.400 -0.013 0.000 1.980 6 K HA -0.065 4.254 4.320 -0.003 0.000 0.208 6 K C 2.327 178.922 176.600 -0.009 0.000 1.043 6 K CA 1.466 57.746 56.287 -0.013 0.000 0.938 6 K CB -0.211 32.282 32.500 -0.011 0.000 0.724 6 K HN 0.159 nan 8.250 nan 0.000 0.438 7 E N 0.935 121.131 120.200 -0.006 0.000 2.130 7 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 7 E C 1.920 178.520 176.600 -0.001 0.000 0.998 7 E CA 1.055 57.453 56.400 -0.003 0.000 0.806 7 E CB -0.258 29.442 29.700 -0.001 0.000 0.738 7 E HN 0.323 nan 8.360 nan 0.000 0.459 8 L N 0.445 121.666 121.223 -0.003 0.000 1.943 8 L HA -0.265 4.073 4.340 -0.003 0.000 0.215 8 L C 2.547 179.416 176.870 -0.003 0.000 1.074 8 L CA 2.425 57.263 54.840 -0.002 0.000 0.759 8 L CB -0.898 41.158 42.059 -0.005 0.000 0.888 8 L HN 0.236 nan 8.230 nan 0.000 0.433 9 Q N 0.012 119.806 119.800 -0.010 0.000 2.118 9 Q HA -0.317 4.022 4.340 -0.003 0.000 0.211 9 Q C 2.190 178.187 176.000 -0.004 0.000 0.998 9 Q CA 3.440 59.235 55.803 -0.013 0.000 0.872 9 Q CB -0.485 28.239 28.738 -0.024 0.000 0.925 9 Q HN 0.465 nan 8.270 nan 0.000 0.414 10 K N 0.590 120.989 120.400 -0.002 0.000 2.009 10 K HA -0.136 4.183 4.320 -0.003 0.000 0.210 10 K C 2.074 178.682 176.600 0.013 0.000 1.049 10 K CA 1.653 57.943 56.287 0.005 0.000 0.929 10 K CB -0.888 31.615 32.500 0.004 0.000 0.714 10 K HN 0.295 nan 8.250 nan 0.000 0.440 11 R N 0.653 121.161 120.500 0.012 0.000 2.113 11 R HA -0.087 4.251 4.340 -0.003 0.000 0.244 11 R C 2.586 178.901 176.300 0.024 0.000 1.142 11 R CA 1.865 57.975 56.100 0.018 0.000 0.953 11 R CB -1.206 29.102 30.300 0.014 0.000 0.860 11 R HN 0.525 nan 8.270 nan 0.000 0.438 12 S N 0.688 116.399 115.700 0.019 0.000 2.428 12 S HA -0.060 4.409 4.470 -0.003 0.000 0.230 12 S C 1.718 176.337 174.600 0.032 0.000 1.014 12 S CA 0.678 58.892 58.200 0.024 0.000 0.957 12 S CB 0.081 63.291 63.200 0.015 0.000 0.784 12 S HN 0.351 nan 8.310 nan 0.000 0.499 13 E N 0.792 121.008 120.200 0.027 0.000 2.007 13 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 13 E C 1.974 178.605 176.600 0.053 0.000 0.999 13 E CA 1.145 57.564 56.400 0.032 0.000 0.811 13 E CB -0.152 29.560 29.700 0.020 0.000 0.762 13 E HN 0.288 nan 8.360 nan 0.000 0.450 14 E N 0.644 120.876 120.200 0.053 0.000 2.418 14 E HA -0.127 4.222 4.350 -0.003 0.000 0.197 14 E C 1.718 178.367 176.600 0.082 0.000 1.026 14 E CA 0.120 56.562 56.400 0.070 0.000 0.862 14 E CB 0.010 29.746 29.700 0.059 0.000 0.799 14 E HN 0.087 nan 8.360 nan 0.000 0.518 15 L N -0.438 120.828 121.223 0.072 0.000 2.044 15 L HA 0.006 4.344 4.340 -0.003 0.000 0.205 15 L C 2.233 179.169 176.870 0.111 0.000 1.075 15 L CA 2.057 56.945 54.840 0.079 0.000 0.747 15 L CB -1.169 40.925 42.059 0.058 0.000 0.903 15 L HN 0.120 nan 8.230 nan 0.000 0.435 16 S N -0.663 115.101 115.700 0.107 0.000 2.357 16 S HA -0.111 4.358 4.470 -0.003 0.000 0.221 16 S C 2.106 176.843 174.600 0.228 0.000 1.031 16 S CA 0.965 59.251 58.200 0.143 0.000 0.982 16 S CB -0.187 63.070 63.200 0.096 0.000 0.853 16 S HN 0.519 nan 8.310 nan 0.000 0.458 17 R N 0.342 120.946 120.500 0.174 0.000 2.235 17 R HA 0.053 4.392 4.340 -0.003 0.000 0.213 17 R C 2.431 178.876 176.300 0.242 0.000 1.059 17 R CA 0.670 56.892 56.100 0.202 0.000 0.997 17 R CB -0.628 29.740 30.300 0.113 0.000 0.884 17 R HN 0.512 nan 8.270 nan 0.000 0.462 18 G N 1.393 110.312 108.800 0.198 0.000 2.514 18 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.217 18 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.217 18 G C 1.180 176.179 174.900 0.165 0.000 1.198 18 G CA 0.804 46.001 45.100 0.162 0.000 0.780 18 G HN 0.322 nan 8.290 nan 0.000 0.565 19 F N 0.520 120.495 119.950 0.042 0.000 2.120 19 F HA -0.154 4.371 4.527 -0.003 0.000 0.300 19 F C 2.467 178.195 175.800 -0.121 0.000 1.095 19 F CA 1.689 59.636 58.000 -0.088 0.000 1.249 19 F CB -0.195 38.669 39.000 -0.227 0.000 0.995 19 F HN 0.222 nan 8.300 nan 0.000 0.480 20 Y N 0.369 120.740 120.300 0.118 0.000 2.395 20 Y HA -0.055 4.493 4.550 -0.003 0.000 0.293 20 Y C 2.218 178.116 175.900 -0.002 0.000 1.123 20 Y CA 1.285 59.403 58.100 0.031 0.000 1.227 20 Y CB -0.589 37.912 38.460 0.068 0.000 1.012 20 Y HN 0.154 nan 8.280 nan 0.000 0.552 21 E N -0.443 119.842 120.200 0.142 0.000 2.418 21 E HA -0.119 4.229 4.350 -0.003 0.000 0.197 21 E C 1.267 177.853 176.600 -0.022 0.000 1.026 21 E CA 0.368 56.819 56.400 0.085 0.000 0.862 21 E CB 0.024 29.792 29.700 0.114 0.000 0.799 21 E HN 0.324 nan 8.360 nan 0.000 0.518 22 L N -0.248 120.905 121.223 -0.115 0.000 2.116 22 L HA -0.083 4.255 4.340 -0.003 0.000 0.200 22 L C 2.434 179.168 176.870 -0.228 0.000 1.084 22 L CA 1.101 55.826 54.840 -0.192 0.000 0.766 22 L CB -1.189 40.702 42.059 -0.280 0.000 0.930 22 L HN 0.083 nan 8.230 nan 0.000 0.453 23 V N -3.512 116.179 119.914 -0.373 0.000 2.331 23 V HA -0.103 4.016 4.120 -0.003 0.000 0.242 23 V C 1.376 177.427 176.094 -0.072 0.000 1.034 23 V CA 0.024 62.156 62.300 -0.281 0.000 1.027 23 V CB -1.220 30.331 31.823 -0.454 0.000 0.667 23 V HN 0.176 nan 8.190 nan 0.000 0.457 24 Y N 3.809 124.041 120.300 -0.113 0.000 2.788 24 Y HA 0.294 4.842 4.550 -0.003 0.000 0.341 24 Y C -2.286 173.579 175.900 -0.057 0.000 1.258 24 Y CA -1.711 56.386 58.100 -0.006 0.000 1.503 24 Y CB 0.111 38.633 38.460 0.103 0.000 1.325 24 Y HN 0.232 nan 8.280 nan 0.000 0.614 25 P HA 0.227 nan 4.420 nan 0.000 0.284 25 P C -2.721 174.349 177.300 -0.383 0.000 1.258 25 P CA -1.835 60.753 63.100 -0.854 0.000 0.824 25 P CB 0.709 31.959 31.700 -0.751 0.000 1.038 26 P HA 0.055 nan 4.420 nan 0.000 0.268 26 P C -0.803 176.429 177.300 -0.114 0.000 1.205 26 P CA 0.385 63.418 63.100 -0.112 0.000 0.771 26 P CB 0.522 32.205 31.700 -0.029 0.000 0.858 27 V N 3.055 122.930 119.914 -0.065 0.000 2.760 27 V HA 0.303 4.422 4.120 -0.003 0.000 0.309 27 V C -0.456 175.636 176.094 -0.003 0.000 1.077 27 V CA -0.477 61.795 62.300 -0.047 0.000 0.910 27 V CB 2.305 34.090 31.823 -0.063 0.000 1.008 27 V HN 0.467 nan 8.190 nan 0.000 0.424 28 D N 3.768 124.185 120.400 0.029 0.000 2.252 28 D HA 0.713 5.351 4.640 -0.003 0.000 0.245 28 D C -0.500 175.863 176.300 0.106 0.000 1.009 28 D CA -0.244 53.806 54.000 0.083 0.000 0.870 28 D CB 2.170 43.046 40.800 0.126 0.000 1.251 28 D HN 0.499 nan 8.370 nan 0.000 0.460 29 M N 2.468 122.151 119.600 0.139 0.000 2.378 29 M HA 0.477 4.955 4.480 -0.003 0.000 0.289 29 M C -2.075 174.351 176.300 0.209 0.000 1.136 29 M CA -0.639 54.717 55.300 0.093 0.000 0.917 29 M CB 1.888 34.497 32.600 0.014 0.000 1.669 29 M HN 0.519 nan 8.290 nan 0.000 0.461 30 Y N 0.248 120.564 120.300 0.027 0.000 2.689 30 Y HA 0.650 5.198 4.550 -0.002 0.000 0.333 30 Y C -1.839 174.102 175.900 0.069 0.000 1.208 30 Y CA -1.153 56.971 58.100 0.040 0.000 1.055 30 Y CB 0.952 39.430 38.460 0.031 0.000 1.304 30 Y HN 0.717 nan 8.280 nan 0.000 0.455 31 E N 1.466 121.797 120.200 0.218 0.000 2.171 31 E HA 0.516 4.865 4.350 -0.003 0.000 0.271 31 E C -1.525 175.199 176.600 0.207 0.000 0.916 31 E CA -0.594 55.896 56.400 0.151 0.000 0.774 31 E CB 1.605 31.415 29.700 0.184 0.000 1.128 31 E HN 0.775 nan 8.360 nan 0.000 0.403 32 E N 2.468 122.767 120.200 0.165 0.000 2.352 32 E HA 0.453 4.801 4.350 -0.003 0.000 0.280 32 E C 0.136 176.854 176.600 0.196 0.000 0.930 32 E CA -0.673 55.839 56.400 0.185 0.000 0.765 32 E CB 1.246 31.095 29.700 0.249 0.000 1.219 32 E HN 0.638 nan 8.360 nan 0.000 0.434 33 G N 1.458 110.356 108.800 0.164 0.000 2.187 33 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.261 33 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.261 33 G C 1.022 176.042 174.900 0.199 0.000 1.000 33 G CA 0.782 46.007 45.100 0.208 0.000 0.718 33 G HN 1.909 nan 8.290 nan 0.000 0.519 34 G N -2.708 106.122 108.800 0.050 0.000 2.136 34 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.242 34 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.242 34 G C 0.121 174.829 174.900 -0.320 0.000 0.989 34 G CA 0.755 45.758 45.100 -0.161 0.000 0.682 34 G HN 1.345 nan 8.290 nan 0.000 0.522 35 Y N -1.660 118.616 120.300 -0.040 0.000 2.468 35 Y HA 0.679 5.228 4.550 -0.002 0.000 0.342 35 Y C 0.175 176.042 175.900 -0.055 0.000 1.021 35 Y CA -1.330 56.741 58.100 -0.048 0.000 1.079 35 Y CB 1.854 40.280 38.460 -0.056 0.000 1.226 35 Y HN 0.083 nan 8.280 nan 0.000 0.460 36 L N 3.699 124.982 121.223 0.100 0.000 2.270 36 L HA 0.478 4.817 4.340 -0.003 0.000 0.286 36 L C -0.948 175.878 176.870 -0.073 0.000 1.059 36 L CA -0.431 54.422 54.840 0.022 0.000 0.839 36 L CB 0.134 42.233 42.059 0.066 0.000 1.221 36 L HN 0.416 nan 8.230 nan 0.000 0.431 37 V N 5.315 125.067 119.914 -0.269 0.000 2.567 37 V HA 0.490 4.608 4.120 -0.003 0.000 0.289 37 V C -0.100 175.792 176.094 -0.337 0.000 1.049 37 V CA -0.667 61.403 62.300 -0.382 0.000 0.969 37 V CB 1.602 32.994 31.823 -0.717 0.000 0.995 37 V HN 0.395 nan 8.190 nan 0.000 0.471 38 V N 4.885 124.692 119.914 -0.178 0.000 2.443 38 V HA 0.445 4.563 4.120 -0.003 0.000 0.293 38 V C -0.442 175.625 176.094 -0.043 0.000 1.021 38 V CA -0.492 61.753 62.300 -0.092 0.000 0.848 38 V CB 1.857 33.641 31.823 -0.065 0.000 0.998 38 V HN 0.611 nan 8.190 nan 0.000 0.424 39 V N 3.971 123.889 119.914 0.007 0.000 2.409 39 V HA 0.882 5.000 4.120 -0.003 0.000 0.291 39 V C 0.174 176.276 176.094 0.013 0.000 1.020 39 V CA -0.371 61.950 62.300 0.035 0.000 0.848 39 V CB 1.675 33.559 31.823 0.102 0.000 0.990 39 V HN 0.990 nan 8.190 nan 0.000 0.430 40 A N 3.179 125.995 122.820 -0.007 0.000 2.359 40 A HA 0.670 4.989 4.320 -0.003 0.000 0.303 40 A C -0.759 176.800 177.584 -0.042 0.000 1.066 40 A CA -0.702 51.303 52.037 -0.055 0.000 0.730 40 A CB 0.940 19.876 19.000 -0.106 0.000 1.211 40 A HN 0.709 nan 8.150 nan 0.000 0.439 41 D N 2.133 122.492 120.400 -0.069 0.000 2.349 41 D HA 0.248 4.886 4.640 -0.003 0.000 0.266 41 D C -0.583 175.674 176.300 -0.072 0.000 1.293 41 D CA 0.683 54.673 54.000 -0.018 0.000 0.926 41 D CB 1.040 41.849 40.800 0.015 0.000 1.090 41 D HN 0.297 nan 8.370 nan 0.000 0.502 42 L N 2.824 124.121 121.223 0.124 0.000 2.678 42 L HA 0.368 4.706 4.340 -0.003 0.000 0.250 42 L C -0.201 176.990 176.870 0.535 0.000 1.455 42 L CA -0.580 54.395 54.840 0.224 0.000 0.823 42 L CB 0.628 42.691 42.059 0.007 0.000 1.107 42 L HN 0.253 nan 8.230 nan 0.000 0.514 43 A N 1.017 124.145 122.820 0.513 0.000 2.445 43 A HA 0.527 4.845 4.320 -0.003 0.000 0.242 43 A C 1.212 179.037 177.584 0.401 0.000 1.075 43 A CA 0.404 52.683 52.037 0.403 0.000 0.777 43 A CB -0.188 18.964 19.000 0.254 0.000 1.013 43 A HN 1.551 nan 8.150 nan 0.000 0.493 44 G N 0.054 109.029 108.800 0.291 0.000 2.367 44 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.295 44 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.295 44 G C -0.477 174.391 174.900 -0.053 0.000 1.019 44 G CA 0.511 45.673 45.100 0.103 0.000 1.224 44 G HN 0.730 nan 8.290 nan 0.000 0.510 45 F N -0.505 119.571 119.950 0.210 0.000 2.588 45 F HA 0.455 4.980 4.527 -0.003 0.000 0.314 45 F C 0.478 176.323 175.800 0.074 0.000 1.069 45 F CA -1.018 57.029 58.000 0.079 0.000 0.931 45 F CB 1.704 40.677 39.000 -0.045 0.000 1.260 45 F HN 0.150 nan 8.300 nan 0.000 0.465 46 N N 1.845 120.681 118.700 0.226 0.000 2.458 46 N HA 0.071 4.809 4.740 -0.003 0.000 0.270 46 N C 0.922 176.479 175.510 0.078 0.000 1.102 46 N CA -0.110 53.026 53.050 0.144 0.000 0.967 46 N CB 1.023 39.572 38.487 0.103 0.000 1.078 46 N HN 0.633 nan 8.380 nan 0.000 0.471 47 K N 2.356 122.800 120.400 0.073 0.000 2.160 47 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 47 K C 0.728 177.319 176.600 -0.015 0.000 1.047 47 K CA 1.577 57.862 56.287 -0.004 0.000 0.930 47 K CB 0.175 32.738 32.500 0.106 0.000 0.720 47 K HN 0.622 nan 8.250 nan 0.000 0.450 48 E N -0.422 119.792 120.200 0.024 0.000 2.481 48 E HA -0.071 4.277 4.350 -0.003 0.000 0.195 48 E C 0.597 177.208 176.600 0.019 0.000 1.047 48 E CA 0.539 56.950 56.400 0.019 0.000 0.867 48 E CB 0.328 30.046 29.700 0.030 0.000 0.858 48 E HN 0.140 nan 8.360 nan 0.000 0.513 49 K N 0.606 121.023 120.400 0.029 0.000 2.498 49 K HA 0.279 4.598 4.320 -0.003 0.000 0.207 49 K C -0.456 176.145 176.600 0.001 0.000 1.033 49 K CA -0.035 56.283 56.287 0.052 0.000 1.138 49 K CB 0.670 33.245 32.500 0.125 0.000 0.860 49 K HN -0.009 nan 8.250 nan 0.000 0.490 50 I N 1.307 121.835 120.570 -0.070 0.000 2.418 50 I HA 0.271 4.439 4.170 -0.003 0.000 0.287 50 I C -0.498 175.558 176.117 -0.102 0.000 1.008 50 I CA -0.737 60.471 61.300 -0.153 0.000 1.104 50 I CB 1.663 39.500 38.000 -0.271 0.000 1.264 50 I HN -0.094 nan 8.210 nan 0.000 0.438 51 K N 4.596 124.943 120.400 -0.089 0.000 2.400 51 K HA 0.962 5.281 4.320 -0.003 0.000 0.246 51 K C -1.181 175.380 176.600 -0.065 0.000 0.995 51 K CA -0.937 55.317 56.287 -0.055 0.000 0.840 51 K CB 2.878 35.365 32.500 -0.022 0.000 1.293 51 K HN 0.648 nan 8.250 nan 0.000 0.445 52 A N 1.414 124.207 122.820 -0.045 0.000 2.594 52 A HA 0.639 4.958 4.320 -0.003 0.000 0.296 52 A C -1.700 175.868 177.584 -0.025 0.000 1.056 52 A CA -0.952 51.059 52.037 -0.043 0.000 0.693 52 A CB 1.545 20.512 19.000 -0.055 0.000 1.278 52 A HN 0.729 nan 8.150 nan 0.000 0.408 53 R N 0.227 120.714 120.500 -0.022 0.000 2.733 53 R HA 0.714 5.053 4.340 -0.003 0.000 0.272 53 R C -2.071 174.222 176.300 -0.012 0.000 1.029 53 R CA -0.611 55.482 56.100 -0.012 0.000 0.888 53 R CB 0.588 30.884 30.300 -0.007 0.000 1.251 53 R HN 0.716 nan 8.270 nan 0.000 0.464 54 V N 1.111 121.022 119.914 -0.006 0.000 2.394 54 V HA 0.362 4.480 4.120 -0.003 0.000 0.282 54 V C 0.261 176.353 176.094 -0.003 0.000 1.031 54 V CA -0.651 61.647 62.300 -0.004 0.000 0.881 54 V CB 1.512 33.336 31.823 0.001 0.000 0.982 54 V HN 0.796 nan 8.190 nan 0.000 0.451 55 S N 4.487 120.184 115.700 -0.005 0.000 2.409 55 S HA 0.474 4.942 4.470 -0.003 0.000 0.308 55 S C 0.955 175.553 174.600 -0.002 0.000 1.080 55 S CA 0.273 58.471 58.200 -0.004 0.000 1.081 55 S CB -0.370 62.827 63.200 -0.006 0.000 1.009 55 S HN 1.871 nan 8.310 nan 0.000 0.502 56 G N 4.711 113.511 108.800 0.000 0.000 2.372 56 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.297 56 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.297 56 G C 0.378 175.280 174.900 0.004 0.000 1.005 56 G CA 0.700 45.801 45.100 0.002 0.000 1.173 56 G HN 1.152 nan 8.290 nan 0.000 0.511 57 Q N -2.235 117.569 119.800 0.006 0.000 2.258 57 Q HA -0.252 4.086 4.340 -0.003 0.000 0.167 57 Q C 1.261 177.268 176.000 0.012 0.000 0.586 57 Q CA 1.881 57.691 55.803 0.012 0.000 1.398 57 Q CB -1.261 27.486 28.738 0.015 0.000 1.415 57 Q HN 0.592 nan 8.270 nan 0.000 0.903 58 N N -0.441 118.260 118.700 0.003 0.000 2.129 58 N HA 0.084 4.823 4.740 -0.003 0.000 0.222 58 N C -0.914 174.588 175.510 -0.013 0.000 1.303 58 N CA 0.309 53.357 53.050 -0.005 0.000 0.897 58 N CB 0.933 39.416 38.487 -0.008 0.000 1.093 58 N HN 0.244 nan 8.380 nan 0.000 0.501 59 E N 1.416 121.608 120.200 -0.012 0.000 2.267 59 E HA 0.153 4.501 4.350 -0.003 0.000 0.248 59 E C -1.203 175.385 176.600 -0.019 0.000 0.899 59 E CA -0.593 55.796 56.400 -0.018 0.000 0.764 59 E CB 2.042 31.732 29.700 -0.018 0.000 1.227 59 E HN 0.038 nan 8.360 nan 0.000 0.421 60 L N 5.239 126.447 121.223 -0.024 0.000 2.361 60 L HA 0.333 4.671 4.340 -0.003 0.000 0.278 60 L C -0.993 175.854 176.870 -0.038 0.000 1.113 60 L CA 0.300 55.123 54.840 -0.028 0.000 0.849 60 L CB 0.196 42.236 42.059 -0.031 0.000 1.155 60 L HN 0.444 nan 8.230 nan 0.000 0.452 61 I N 6.875 127.423 120.570 -0.037 0.000 2.362 61 I HA 0.367 4.535 4.170 -0.003 0.000 0.289 61 I C -0.390 175.691 176.117 -0.060 0.000 0.994 61 I CA -0.418 60.855 61.300 -0.045 0.000 1.158 61 I CB 1.173 39.156 38.000 -0.029 0.000 1.315 61 I HN 0.518 nan 8.210 nan 0.000 0.451 62 I N 6.127 126.644 120.570 -0.087 0.000 2.377 62 I HA 0.427 4.596 4.170 -0.003 0.000 0.293 62 I C -0.229 175.800 176.117 -0.147 0.000 0.987 62 I CA -0.457 60.773 61.300 -0.117 0.000 1.185 62 I CB 1.534 39.450 38.000 -0.140 0.000 1.341 62 I HN 0.576 nan 8.210 nan 0.000 0.455 63 E N 4.576 124.691 120.200 -0.142 0.000 2.314 63 E HA 0.810 5.159 4.350 -0.003 0.000 0.272 63 E C -1.339 175.157 176.600 -0.173 0.000 0.884 63 E CA -0.970 55.347 56.400 -0.138 0.000 0.753 63 E CB 2.853 32.554 29.700 0.001 0.000 1.213 63 E HN 0.699 nan 8.360 nan 0.000 0.432 64 A N 2.633 125.328 122.820 -0.207 0.000 2.517 64 A HA 0.476 4.795 4.320 -0.003 0.000 0.297 64 A C -1.339 176.284 177.584 0.066 0.000 1.050 64 A CA -0.660 51.214 52.037 -0.273 0.000 0.694 64 A CB 1.832 20.281 19.000 -0.919 0.000 1.277 64 A HN 0.571 nan 8.150 nan 0.000 0.400 65 E N 1.757 122.134 120.200 0.296 0.000 2.288 65 E HA 0.738 5.086 4.350 -0.003 0.000 0.268 65 E C -0.812 176.072 176.600 0.473 0.000 0.885 65 E CA -0.629 56.038 56.400 0.444 0.000 0.767 65 E CB 1.866 31.731 29.700 0.275 0.000 1.220 65 E HN 0.858 nan 8.360 nan 0.000 0.427 66 R N -0.307 120.365 120.500 0.285 0.000 2.795 66 R HA 0.652 4.990 4.340 -0.003 0.000 0.268 66 R C -0.900 175.398 176.300 -0.002 0.000 1.041 66 R CA -0.823 55.296 56.100 0.031 0.000 0.927 66 R CB 0.488 30.556 30.300 -0.388 0.000 1.235 66 R HN 0.403 nan 8.270 nan 0.000 0.463 67 E N 1.505 121.682 120.200 -0.039 0.000 2.197 67 E HA 0.527 4.875 4.350 -0.003 0.000 0.281 67 E C -0.463 176.103 176.600 -0.058 0.000 0.995 67 E CA -0.840 55.543 56.400 -0.029 0.000 0.808 67 E CB 0.908 30.598 29.700 -0.017 0.000 1.093 67 E HN 0.479 nan 8.360 nan 0.000 0.394 68 I N 2.821 123.366 120.570 -0.042 0.000 2.495 68 I HA 0.333 4.501 4.170 -0.003 0.000 0.277 68 I C -0.335 175.764 176.117 -0.031 0.000 1.045 68 I CA -0.702 60.569 61.300 -0.049 0.000 1.135 68 I CB 1.859 39.827 38.000 -0.053 0.000 1.241 68 I HN 0.579 nan 8.210 nan 0.000 0.469 69 T N 1.967 116.503 114.554 -0.030 0.000 2.864 69 T HA 0.596 4.944 4.350 -0.003 0.000 0.299 69 T C -0.623 174.064 174.700 -0.023 0.000 1.011 69 T CA -0.789 61.297 62.100 -0.023 0.000 0.975 69 T CB 1.491 70.349 68.868 -0.018 0.000 0.962 69 T HN 0.632 nan 8.240 nan 0.000 0.448 70 E N 2.595 122.781 120.200 -0.023 0.000 2.343 70 E HA 0.613 4.961 4.350 -0.003 0.000 0.270 70 E C -2.539 174.047 176.600 -0.022 0.000 0.895 70 E CA -2.207 54.181 56.400 -0.021 0.000 0.767 70 E CB 0.962 30.649 29.700 -0.021 0.000 1.248 70 E HN 0.268 nan 8.360 nan 0.000 0.440 71 P HA 0.052 nan 4.420 nan 0.000 0.286 71 P C 0.173 177.452 177.300 -0.036 0.000 1.394 71 P CA 0.174 63.260 63.100 -0.023 0.000 0.763 71 P CB -0.269 31.422 31.700 -0.015 0.000 1.632 72 G N -2.753 106.022 108.800 -0.042 0.000 2.613 72 G HA2 0.440 4.399 3.960 -0.003 0.000 0.303 72 G HA3 0.440 4.399 3.960 -0.003 0.000 0.303 72 G C -0.687 174.146 174.900 -0.111 0.000 1.312 72 G CA -0.589 44.471 45.100 -0.067 0.000 1.036 72 G HN 0.305 nan 8.290 nan 0.000 0.513 73 V N -0.703 119.106 119.914 -0.174 0.000 5.691 73 V HA -0.185 3.934 4.120 -0.003 0.000 0.288 73 V C 0.342 176.138 176.094 -0.497 0.000 0.615 73 V CA 0.668 62.751 62.300 -0.362 0.000 0.619 73 V CB -2.009 29.628 31.823 -0.309 0.000 0.296 73 V HN 0.694 nan 8.190 nan 0.000 0.834 74 K N 0.845 121.060 120.400 -0.308 0.000 2.382 74 K HA 0.174 4.492 4.320 -0.003 0.000 0.286 74 K C 0.726 177.163 176.600 -0.272 0.000 1.062 74 K CA 0.112 56.276 56.287 -0.205 0.000 1.000 74 K CB 0.569 33.006 32.500 -0.106 0.000 0.954 74 K HN 0.550 nan 8.250 nan 0.000 0.470 75 Y N 1.414 121.706 120.300 -0.013 0.000 2.266 75 Y HA 0.097 4.647 4.550 -0.000 0.000 0.294 75 Y C 0.984 176.876 175.900 -0.013 0.000 1.127 75 Y CA 0.405 58.499 58.100 -0.011 0.000 1.140 75 Y CB 0.438 38.890 38.460 -0.013 0.000 1.071 75 Y HN 0.312 nan 8.280 nan 0.000 0.525 76 L N 0.539 121.848 121.223 0.143 0.000 2.362 76 L HA 0.456 4.794 4.340 -0.003 0.000 0.275 76 L C -0.692 176.188 176.870 0.016 0.000 0.998 76 L CA -0.572 54.305 54.840 0.061 0.000 0.820 76 L CB 2.000 44.083 42.059 0.039 0.000 1.270 76 L HN -0.010 nan 8.230 nan 0.000 0.415 77 T N -1.524 113.032 114.554 0.003 0.000 3.305 77 T HA 0.332 4.680 4.350 -0.003 0.000 0.348 77 T C 0.093 174.778 174.700 -0.024 0.000 1.394 77 T CA -0.657 61.434 62.100 -0.015 0.000 1.549 77 T CB 0.963 69.831 68.868 0.001 0.000 0.962 77 T HN 0.597 nan 8.240 nan 0.000 0.609 78 Q N 0.829 120.562 119.800 -0.111 0.000 2.390 78 Q HA 0.204 4.543 4.340 -0.003 0.000 0.216 78 Q C 0.587 176.404 176.000 -0.305 0.000 0.916 78 Q CA 0.028 55.689 55.803 -0.238 0.000 0.911 78 Q CB 0.502 28.919 28.738 -0.534 0.000 1.035 78 Q HN 0.550 nan 8.270 nan 0.000 0.541 79 R N 2.442 122.782 120.500 -0.266 0.000 2.502 79 R HA 0.062 4.400 4.340 -0.003 0.000 0.292 79 R C -2.400 173.837 176.300 -0.104 0.000 0.998 79 R CA -1.150 54.803 56.100 -0.245 0.000 1.056 79 R CB -0.313 29.869 30.300 -0.197 0.000 0.939 79 R HN 0.017 nan 8.270 nan 0.000 0.411 80 P HA 0.035 nan 4.420 nan 0.000 0.271 80 P C -0.283 177.094 177.300 0.127 0.000 1.218 80 P CA -0.069 63.086 63.100 0.092 0.000 0.780 80 P CB 0.867 32.665 31.700 0.164 0.000 0.901 81 K N 0.962 121.463 120.400 0.168 0.000 2.240 81 K HA 0.072 4.390 4.320 -0.003 0.000 0.202 81 K C 0.112 176.920 176.600 0.346 0.000 1.053 81 K CA 0.675 57.076 56.287 0.190 0.000 0.973 81 K CB 0.096 32.675 32.500 0.131 0.000 0.924 81 K HN 0.388 nan 8.250 nan 0.000 0.477 82 Y N 1.524 121.920 120.300 0.161 0.000 2.352 82 Y HA 0.385 4.934 4.550 -0.003 0.000 0.339 82 Y C -1.222 174.755 175.900 0.127 0.000 0.992 82 Y CA -1.526 56.656 58.100 0.137 0.000 1.100 82 Y CB 1.190 39.698 38.460 0.081 0.000 1.192 82 Y HN -0.299 nan 8.280 nan 0.000 0.458 83 V N 6.733 126.372 119.914 -0.458 0.000 2.638 83 V HA 0.594 4.712 4.120 -0.003 0.000 0.306 83 V C -0.797 174.894 176.094 -0.672 0.000 1.052 83 V CA -1.118 60.920 62.300 -0.436 0.000 0.885 83 V CB 1.804 33.544 31.823 -0.139 0.000 0.999 83 V HN 0.745 nan 8.190 nan 0.000 0.424 84 R N 2.809 122.987 120.500 -0.537 0.000 2.521 84 R HA 0.525 4.864 4.340 -0.003 0.000 0.295 84 R C -1.089 175.085 176.300 -0.210 0.000 1.183 84 R CA -0.719 55.153 56.100 -0.381 0.000 0.957 84 R CB 1.298 31.388 30.300 -0.350 0.000 1.171 84 R HN 0.726 nan 8.270 nan 0.000 0.494 85 K N 2.915 123.210 120.400 -0.176 0.000 2.213 85 K HA 0.335 4.653 4.320 -0.003 0.000 0.270 85 K C -1.254 175.287 176.600 -0.098 0.000 1.002 85 K CA -0.491 55.716 56.287 -0.133 0.000 0.868 85 K CB 1.776 34.189 32.500 -0.144 0.000 1.093 85 K HN 0.237 nan 8.250 nan 0.000 0.454 86 V N 6.633 126.501 119.914 -0.077 0.000 2.334 86 V HA 0.451 4.570 4.120 -0.003 0.000 0.281 86 V C -0.233 175.829 176.094 -0.053 0.000 1.016 86 V CA -0.694 61.572 62.300 -0.057 0.000 0.832 86 V CB 0.843 32.639 31.823 -0.044 0.000 0.999 86 V HN 0.676 nan 8.190 nan 0.000 0.439 87 I N 4.555 125.096 120.570 -0.049 0.000 2.404 87 I HA 0.533 4.701 4.170 -0.003 0.000 0.293 87 I C 0.181 176.275 176.117 -0.039 0.000 0.992 87 I CA -0.821 60.452 61.300 -0.045 0.000 1.149 87 I CB 1.832 39.804 38.000 -0.047 0.000 1.315 87 I HN 0.495 nan 8.210 nan 0.000 0.446 88 R N 6.830 127.306 120.500 -0.040 0.000 2.267 88 R HA 0.425 4.763 4.340 -0.003 0.000 0.319 88 R C -1.360 174.910 176.300 -0.051 0.000 1.067 88 R CA -0.017 56.057 56.100 -0.042 0.000 0.936 88 R CB 0.193 30.467 30.300 -0.044 0.000 1.006 88 R HN 0.584 nan 8.270 nan 0.000 0.452 89 L N 8.305 129.500 121.223 -0.046 0.000 2.290 89 L HA 0.333 4.671 4.340 -0.003 0.000 0.284 89 L C -1.384 175.424 176.870 -0.103 0.000 1.078 89 L CA -2.064 52.745 54.840 -0.052 0.000 0.815 89 L CB 1.614 43.664 42.059 -0.015 0.000 1.162 89 L HN 0.598 nan 8.230 nan 0.000 0.435 90 P HA -0.092 nan 4.420 nan 0.000 0.222 90 P C -0.837 176.104 177.300 -0.599 0.000 1.147 90 P CA 1.363 64.199 63.100 -0.440 0.000 0.790 90 P CB 0.171 31.502 31.700 -0.615 0.000 0.780 91 Y N -2.363 117.928 120.300 -0.016 0.000 2.665 91 Y HA 0.421 4.969 4.550 -0.003 0.000 0.336 91 Y C 0.496 176.384 175.900 -0.019 0.000 1.085 91 Y CA -1.493 56.596 58.100 -0.019 0.000 1.096 91 Y CB 0.345 38.791 38.460 -0.025 0.000 1.301 91 Y HN -0.419 nan 8.280 nan 0.000 0.493 92 N N 0.377 119.180 118.700 0.172 0.000 2.419 92 N HA 0.301 5.040 4.740 -0.003 0.000 0.264 92 N C -0.884 174.661 175.510 0.058 0.000 1.031 92 N CA -0.312 52.786 53.050 0.080 0.000 0.951 92 N CB 1.364 39.882 38.487 0.052 0.000 1.101 92 N HN 0.307 nan 8.380 nan 0.000 0.488 93 V N 1.485 121.423 119.914 0.041 0.000 2.763 93 V HA 0.057 4.176 4.120 -0.003 0.000 0.306 93 V C 0.943 177.041 176.094 0.007 0.000 1.059 93 V CA -0.681 61.633 62.300 0.024 0.000 1.138 93 V CB 0.300 32.136 31.823 0.022 0.000 0.940 93 V HN 0.755 nan 8.190 nan 0.000 0.489 94 A N 5.551 128.365 122.820 -0.009 0.000 2.526 94 A HA 0.111 4.429 4.320 -0.003 0.000 0.267 94 A C 0.657 178.243 177.584 0.002 0.000 1.095 94 A CA 0.204 52.232 52.037 -0.014 0.000 0.775 94 A CB -0.347 18.636 19.000 -0.028 0.000 1.036 94 A HN 0.862 nan 8.150 nan 0.000 0.510 95 K N 2.457 122.859 120.400 0.003 0.000 2.494 95 K HA -0.038 4.281 4.320 -0.003 0.000 0.273 95 K C -0.368 176.240 176.600 0.013 0.000 0.970 95 K CA 0.619 56.911 56.287 0.008 0.000 0.963 95 K CB 0.097 32.601 32.500 0.006 0.000 0.913 95 K HN 0.820 nan 8.250 nan 0.000 0.502 96 D N -0.052 120.358 120.400 0.016 0.000 2.716 96 D HA -0.179 4.459 4.640 -0.003 0.000 0.239 96 D C -0.450 175.867 176.300 0.029 0.000 1.125 96 D CA 1.020 55.034 54.000 0.022 0.000 0.681 96 D CB -1.127 39.687 40.800 0.024 0.000 1.070 96 D HN 0.686 nan 8.370 nan 0.000 0.432 97 A N 0.317 123.153 122.820 0.027 0.000 2.448 97 A HA 0.440 4.759 4.320 -0.003 0.000 0.239 97 A C 1.101 178.713 177.584 0.047 0.000 1.080 97 A CA 0.941 52.999 52.037 0.034 0.000 0.779 97 A CB 0.361 19.377 19.000 0.027 0.000 1.026 97 A HN 0.491 nan 8.150 nan 0.000 0.499 98 E N 1.277 121.514 120.200 0.062 0.000 4.052 98 E HA 0.470 4.819 4.350 -0.003 0.000 0.219 98 E C -0.400 176.240 176.600 0.067 0.000 1.166 98 E CA -0.459 55.984 56.400 0.073 0.000 1.338 98 E CB -0.395 29.367 29.700 0.104 0.000 1.212 98 E HN 0.627 nan 8.360 nan 0.000 0.432 99 I N 2.688 123.287 120.570 0.048 0.000 2.573 99 I HA 0.082 4.250 4.170 -0.003 0.000 0.295 99 I C 1.063 177.195 176.117 0.024 0.000 1.141 99 I CA -0.100 61.222 61.300 0.037 0.000 1.364 99 I CB -0.120 37.893 38.000 0.022 0.000 1.447 99 I HN 0.421 nan 8.210 nan 0.000 0.571 100 S N 4.568 120.279 115.700 0.019 0.000 2.632 100 S HA 0.820 5.289 4.470 -0.003 0.000 0.271 100 S C 0.049 174.646 174.600 -0.005 0.000 1.260 100 S CA -0.486 57.717 58.200 0.005 0.000 1.010 100 S CB 1.993 65.187 63.200 -0.010 0.000 0.965 100 S HN 0.707 nan 8.310 nan 0.000 0.534 101 G N 0.631 109.432 108.800 0.001 0.000 2.719 101 G HA2 0.586 4.544 3.960 -0.003 0.000 0.298 101 G HA3 0.586 4.544 3.960 -0.003 0.000 0.298 101 G C -1.810 173.108 174.900 0.030 0.000 1.411 101 G CA -1.007 44.098 45.100 0.009 0.000 0.991 101 G HN 0.685 nan 8.290 nan 0.000 0.509 102 K N 0.609 121.036 120.400 0.046 0.000 2.397 102 K HA 0.390 4.709 4.320 -0.003 0.000 0.253 102 K C -1.925 174.761 176.600 0.144 0.000 0.932 102 K CA -0.912 55.416 56.287 0.069 0.000 0.795 102 K CB 2.840 35.356 32.500 0.028 0.000 1.159 102 K HN 0.476 nan 8.250 nan 0.000 0.424 103 Y N 3.667 123.970 120.300 0.005 0.000 2.447 103 Y HA 0.203 4.752 4.550 -0.002 0.000 0.325 103 Y C -1.140 174.774 175.900 0.024 0.000 0.976 103 Y CA -0.717 57.392 58.100 0.016 0.000 1.280 103 Y CB 0.821 39.295 38.460 0.025 0.000 1.104 103 Y HN 0.637 nan 8.280 nan 0.000 0.486 104 E N 3.396 123.385 120.200 -0.351 0.000 2.356 104 E HA 0.291 4.640 4.350 -0.003 0.000 0.275 104 E C -0.505 175.899 176.600 -0.327 0.000 0.904 104 E CA -1.081 55.122 56.400 -0.329 0.000 0.757 104 E CB 1.640 31.259 29.700 -0.135 0.000 1.232 104 E HN 0.657 nan 8.360 nan 0.000 0.442 105 N N 0.942 119.483 118.700 -0.266 0.000 2.741 105 N HA -0.295 4.443 4.740 -0.003 0.000 0.251 105 N C 0.866 176.283 175.510 -0.155 0.000 1.112 105 N CA 0.847 53.801 53.050 -0.160 0.000 0.750 105 N CB -0.972 37.462 38.487 -0.088 0.000 1.119 105 N HN 1.155 nan 8.380 nan 0.000 0.561 106 G N -1.773 106.838 108.800 -0.314 0.000 2.234 106 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.260 106 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.260 106 G C 0.082 175.025 174.900 0.072 0.000 0.987 106 G CA 0.400 45.449 45.100 -0.086 0.000 0.625 106 G HN 0.458 nan 8.290 nan 0.000 0.532 107 V N 1.826 121.710 119.914 -0.050 0.000 2.406 107 V HA 0.582 4.701 4.120 -0.003 0.000 0.272 107 V C 0.486 176.674 176.094 0.158 0.000 1.043 107 V CA -0.454 61.886 62.300 0.066 0.000 0.915 107 V CB 1.436 33.273 31.823 0.022 0.000 0.988 107 V HN 0.461 nan 8.190 nan 0.000 0.466 108 L N 6.550 127.918 121.223 0.241 0.000 2.281 108 L HA 0.551 4.890 4.340 -0.003 0.000 0.285 108 L C 0.279 177.202 176.870 0.089 0.000 1.074 108 L CA 0.864 55.839 54.840 0.224 0.000 0.817 108 L CB 1.252 43.373 42.059 0.103 0.000 1.168 108 L HN 0.733 nan 8.230 nan 0.000 0.434 109 T N 6.294 120.892 114.554 0.074 0.000 2.829 109 T HA 0.647 4.995 4.350 -0.003 0.000 0.280 109 T C -0.292 174.409 174.700 0.002 0.000 0.999 109 T CA -0.222 61.894 62.100 0.026 0.000 0.983 109 T CB 1.157 70.037 68.868 0.021 0.000 0.968 109 T HN 0.428 nan 8.240 nan 0.000 0.446 110 I N 2.951 123.505 120.570 -0.027 0.000 2.468 110 I HA 0.362 4.530 4.170 -0.003 0.000 0.284 110 I C -0.087 175.998 176.117 -0.052 0.000 1.038 110 I CA -0.807 60.473 61.300 -0.034 0.000 1.083 110 I CB 1.673 39.652 38.000 -0.034 0.000 1.223 110 I HN 0.345 nan 8.210 nan 0.000 0.443 111 R N 7.041 127.514 120.500 -0.046 0.000 2.265 111 R HA 0.686 5.024 4.340 -0.003 0.000 0.319 111 R C -0.896 175.425 176.300 0.034 0.000 1.006 111 R CA -0.466 55.607 56.100 -0.044 0.000 0.880 111 R CB 1.397 31.626 30.300 -0.118 0.000 1.077 111 R HN 0.522 nan 8.270 nan 0.000 0.454 112 I N 4.435 125.055 120.570 0.083 0.000 2.410 112 I HA 0.278 4.446 4.170 -0.003 0.000 0.286 112 I C -2.145 174.058 176.117 0.142 0.000 1.009 112 I CA -2.725 58.633 61.300 0.096 0.000 1.111 112 I CB 2.242 40.266 38.000 0.041 0.000 1.262 112 I HN 0.322 nan 8.210 nan 0.000 0.443 113 P HA 0.150 nan 4.420 nan 0.000 0.264 113 P C -0.161 177.084 177.300 -0.092 0.000 1.236 113 P CA 0.190 63.280 63.100 -0.016 0.000 0.811 113 P CB 0.177 31.894 31.700 0.029 0.000 0.840 114 I N 2.645 123.107 120.570 -0.181 0.000 2.598 114 I HA 0.067 4.235 4.170 -0.003 0.000 0.284 114 I C 1.280 177.287 176.117 -0.184 0.000 1.140 114 I CA -0.442 60.758 61.300 -0.166 0.000 1.420 114 I CB 0.280 38.124 38.000 -0.260 0.000 1.387 114 I HN 0.332 nan 8.210 nan 0.000 0.553 115 A N 5.501 128.252 122.820 -0.116 0.000 2.598 115 A HA 0.311 4.629 4.320 -0.003 0.000 0.239 115 A C 1.171 178.680 177.584 -0.125 0.000 1.032 115 A CA 0.634 52.614 52.037 -0.095 0.000 0.760 115 A CB -0.583 18.383 19.000 -0.057 0.000 0.946 115 A HN 1.405 nan 8.150 nan 0.000 0.512 116 G N 2.223 110.959 108.800 -0.105 0.000 2.638 116 G HA2 0.076 4.034 3.960 -0.003 0.000 0.269 116 G HA3 0.076 4.034 3.960 -0.003 0.000 0.269 116 G C 0.198 175.020 174.900 -0.131 0.000 1.141 116 G CA 0.459 45.499 45.100 -0.101 0.000 1.081 116 G HN 1.413 nan 8.290 nan 0.000 0.527 117 T N -1.227 113.246 114.554 -0.135 0.000 3.560 117 T HA 0.519 4.868 4.350 -0.003 0.000 0.217 117 T C 0.549 175.196 174.700 -0.089 0.000 0.934 117 T CA 0.932 62.932 62.100 -0.166 0.000 1.074 117 T CB 0.890 69.545 68.868 -0.355 0.000 1.156 117 T HN 1.398 nan 8.240 nan 0.000 0.342 118 S N 0.724 116.387 115.700 -0.062 0.000 2.680 118 S HA 0.711 5.180 4.470 -0.003 0.000 0.262 118 S C -0.383 174.271 174.600 0.089 0.000 1.138 118 S CA -0.353 57.869 58.200 0.038 0.000 1.072 118 S CB 0.267 63.532 63.200 0.107 0.000 1.097 118 S HN 0.586 nan 8.310 nan 0.000 0.468 119 V N 3.634 123.608 119.914 0.101 0.000 3.556 119 V HA 0.996 5.114 4.120 -0.003 0.000 0.292 119 V C -0.338 175.919 176.094 0.272 0.000 1.030 119 V CA -0.668 61.718 62.300 0.143 0.000 1.009 119 V CB 0.738 32.618 31.823 0.094 0.000 1.242 119 V HN 1.040 nan 8.190 nan 0.000 0.431 120 F N 0.505 120.487 119.950 0.053 0.000 2.728 120 F HA 0.529 5.055 4.527 -0.002 0.000 0.315 120 F C -0.681 175.162 175.800 0.071 0.000 1.096 120 F CA -0.859 57.176 58.000 0.059 0.000 0.997 120 F CB 0.921 39.954 39.000 0.054 0.000 1.252 120 F HN 0.975 nan 8.300 nan 0.000 0.458 121 K N 4.210 124.039 120.400 -0.952 0.000 6.958 121 K HA -0.187 4.131 4.320 -0.003 0.000 0.778 121 K C -1.179 175.297 176.600 -0.206 0.000 2.415 121 K CA 1.237 57.049 56.287 -0.792 0.000 1.749 121 K CB -1.530 30.439 32.500 -0.886 0.000 2.102 121 K HN 0.776 nan 8.250 nan 0.000 0.285 122 F N 3.098 122.897 119.950 -0.251 0.000 2.463 122 F HA 0.304 4.829 4.527 -0.003 0.000 0.225 122 F C 1.382 177.119 175.800 -0.106 0.000 1.146 122 F CA 0.682 58.599 58.000 -0.137 0.000 0.956 122 F CB -0.221 38.720 39.000 -0.098 0.000 1.076 122 F HN 0.765 nan 8.300 nan 0.000 0.649 123 E N 0.000 119.557 120.200 -1.072 0.000 2.725 123 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 123 E CA 0.000 55.745 56.400 -1.092 0.000 0.976 123 E CB 0.000 29.243 29.700 -0.762 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440