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 1qbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKLETVTLGN IGKDGKQTLV LNPRGVNPTN GVASLSQAGA VPALEKRVTV DATA SEQUENCE SVSQPXXXXX NYKVQVKIQN PTACTXXXXC DPSVTRQAYA DVTFSFTQYS DATA SEQUENCE TDEERAFVRT ELAALLASPL LIDAIDQLNP AY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N 1.231 121.631 120.400 -0.000 0.000 2.453 2 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 2 K C -0.291 176.311 176.600 0.003 0.000 1.045 2 K CA -0.196 56.092 56.287 0.002 0.000 1.059 2 K CB 0.093 32.593 32.500 0.000 0.000 0.901 2 K HN 0.256 nan 8.250 nan 0.000 0.475 3 L N 5.684 126.911 121.223 0.005 0.000 2.623 3 L HA 0.040 4.380 4.340 -0.000 0.000 0.281 3 L C -0.414 176.460 176.870 0.006 0.000 1.150 3 L CA 1.069 55.913 54.840 0.007 0.000 0.965 3 L CB -0.295 41.770 42.059 0.009 0.000 1.303 3 L HN 0.719 nan 8.230 nan 0.000 0.467 4 E N 1.095 121.297 120.200 0.005 0.000 2.469 4 E HA 0.502 4.852 4.350 -0.000 0.000 0.246 4 E C -0.293 176.310 176.600 0.005 0.000 0.969 4 E CA -0.831 55.571 56.400 0.004 0.000 0.881 4 E CB 0.807 30.509 29.700 0.002 0.000 1.320 4 E HN 0.521 nan 8.360 nan 0.000 0.421 5 T N -1.304 113.252 114.554 0.004 0.000 2.907 5 T HA 0.370 4.720 4.350 -0.000 0.000 0.298 5 T C -0.092 174.611 174.700 0.004 0.000 1.017 5 T CA -0.750 61.352 62.100 0.004 0.000 1.118 5 T CB 0.453 69.323 68.868 0.003 0.000 0.948 5 T HN 0.119 nan 8.240 nan 0.000 0.531 6 V N 3.624 123.541 119.914 0.005 0.000 2.407 6 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 6 V C 0.450 176.547 176.094 0.004 0.000 1.018 6 V CA -1.016 61.287 62.300 0.005 0.000 0.842 6 V CB 1.464 33.291 31.823 0.007 0.000 0.996 6 V HN 1.178 nan 8.190 nan 0.000 0.426 7 T N 3.476 118.031 114.554 0.003 0.000 2.743 7 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 7 T C -0.680 174.021 174.700 0.002 0.000 0.972 7 T CA -0.580 61.522 62.100 0.002 0.000 0.967 7 T CB 1.055 69.924 68.868 0.001 0.000 0.926 7 T HN 0.177 nan 8.240 nan 0.000 0.459 8 L N 3.556 124.780 121.223 0.003 0.000 2.275 8 L HA 0.729 5.069 4.340 -0.000 0.000 0.288 8 L C 0.785 177.656 176.870 0.002 0.000 1.046 8 L CA 0.082 54.924 54.840 0.003 0.000 0.805 8 L CB 1.255 43.317 42.059 0.006 0.000 1.193 8 L HN 1.007 nan 8.230 nan 0.000 0.426 9 G N 1.124 109.925 108.800 0.001 0.000 2.568 9 G HA2 0.423 4.383 3.960 -0.000 0.000 0.313 9 G HA3 0.423 4.383 3.960 -0.000 0.000 0.313 9 G C -0.226 174.674 174.900 0.000 0.000 1.227 9 G CA -0.793 44.307 45.100 0.000 0.000 0.979 9 G HN 0.731 nan 8.290 nan 0.000 0.486 10 N N -1.297 117.403 118.700 -0.000 0.000 2.725 10 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 10 N C 0.098 175.608 175.510 0.000 0.000 1.031 10 N CA 0.670 53.720 53.050 -0.000 0.000 0.720 10 N CB -1.225 37.262 38.487 -0.001 0.000 0.930 10 N HN 0.573 nan 8.380 nan 0.000 0.543 11 I N -1.446 119.124 120.570 0.000 0.000 3.205 11 I HA 0.775 4.945 4.170 -0.000 0.000 0.310 11 I C 1.333 177.449 176.117 -0.000 0.000 1.089 11 I CA -0.689 60.612 61.300 0.001 0.000 1.023 11 I CB 1.178 39.179 38.000 0.001 0.000 1.269 11 I HN 0.159 nan 8.210 nan 0.000 0.512 12 G N 1.324 110.124 108.800 -0.000 0.000 2.746 12 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.685 12 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.685 12 G C 0.134 175.034 174.900 -0.000 0.000 1.350 12 G CA 0.136 45.236 45.100 -0.001 0.000 0.837 12 G HN 0.951 nan 8.290 nan 0.000 0.564 13 K N -0.108 120.291 120.400 -0.000 0.000 2.044 13 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 13 K C 2.180 178.780 176.600 0.001 0.000 1.049 13 K CA 2.554 58.842 56.287 0.001 0.000 0.927 13 K CB -0.212 32.288 32.500 0.000 0.000 0.713 13 K HN 0.652 nan 8.250 nan 0.000 0.443 14 D N -1.179 119.221 120.400 -0.000 0.000 2.363 14 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 14 D C 1.112 177.412 176.300 -0.000 0.000 0.994 14 D CA 0.928 54.928 54.000 -0.000 0.000 0.890 14 D CB -0.309 40.490 40.800 -0.000 0.000 0.906 14 D HN 0.446 nan 8.370 nan 0.000 0.530 15 G N 0.051 108.851 108.800 -0.000 0.000 2.212 15 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 15 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 15 G C 0.795 175.695 174.900 -0.001 0.000 1.002 15 G CA 0.880 45.980 45.100 -0.000 0.000 0.729 15 G HN 0.902 nan 8.290 nan 0.000 0.517 16 K N -0.584 119.816 120.400 -0.001 0.000 2.832 16 K HA 0.647 4.967 4.320 -0.000 0.000 0.211 16 K C 0.501 177.101 176.600 -0.001 0.000 1.112 16 K CA 0.657 56.943 56.287 -0.001 0.000 1.108 16 K CB 0.214 32.714 32.500 -0.001 0.000 0.899 16 K HN 0.687 nan 8.250 nan 0.000 0.464 17 Q N -0.386 119.413 119.800 -0.001 0.000 2.552 17 Q HA 0.667 5.007 4.340 -0.000 0.000 0.289 17 Q C -0.719 175.281 176.000 -0.001 0.000 1.097 17 Q CA -1.057 54.745 55.803 -0.002 0.000 0.812 17 Q CB 2.486 31.223 28.738 -0.002 0.000 1.460 17 Q HN 0.451 nan 8.270 nan 0.000 0.452 18 T N -1.153 113.400 114.554 -0.001 0.000 2.956 18 T HA 0.651 5.001 4.350 -0.000 0.000 0.312 18 T C -1.498 173.202 174.700 -0.001 0.000 1.151 18 T CA -0.756 61.343 62.100 -0.001 0.000 1.024 18 T CB 1.343 70.211 68.868 -0.001 0.000 1.140 18 T HN 0.376 nan 8.240 nan 0.000 0.473 19 L N 2.402 123.625 121.223 -0.000 0.000 2.385 19 L HA 0.812 5.152 4.340 -0.000 0.000 0.273 19 L C -1.353 175.518 176.870 0.001 0.000 0.990 19 L CA -0.768 54.072 54.840 -0.000 0.000 0.821 19 L CB 2.058 44.117 42.059 0.000 0.000 1.279 19 L HN 0.713 nan 8.230 nan 0.000 0.412 20 V N 6.186 126.101 119.914 0.001 0.000 2.398 20 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 20 V C -0.177 175.919 176.094 0.003 0.000 1.026 20 V CA -0.503 61.798 62.300 0.002 0.000 0.868 20 V CB 1.454 33.278 31.823 0.001 0.000 0.982 20 V HN 0.603 nan 8.190 nan 0.000 0.443 21 L N 4.721 125.947 121.223 0.005 0.000 2.298 21 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 21 L C -0.205 176.669 176.870 0.007 0.000 1.013 21 L CA -0.534 54.310 54.840 0.006 0.000 0.824 21 L CB 1.497 43.562 42.059 0.009 0.000 1.221 21 L HN 0.535 nan 8.230 nan 0.000 0.418 22 N N 4.660 123.364 118.700 0.006 0.000 2.499 22 N HA 0.319 5.058 4.740 -0.000 0.000 0.281 22 N C -2.391 173.124 175.510 0.008 0.000 1.098 22 N CA -1.543 51.511 53.050 0.006 0.000 0.979 22 N CB 1.065 39.555 38.487 0.005 0.000 1.121 22 N HN 0.295 nan 8.380 nan 0.000 0.466 23 P HA 0.127 nan 4.420 nan 0.000 0.269 23 P C -0.309 176.997 177.300 0.009 0.000 1.209 23 P CA -0.072 63.033 63.100 0.009 0.000 0.776 23 P CB 0.848 32.552 31.700 0.008 0.000 0.876 24 R N 1.362 121.868 120.500 0.011 0.000 2.711 24 R HA 0.441 4.780 4.340 -0.000 0.000 0.350 24 R C 0.390 176.697 176.300 0.012 0.000 1.146 24 R CA 0.325 56.432 56.100 0.011 0.000 1.190 24 R CB -0.232 30.075 30.300 0.012 0.000 1.312 24 R HN 0.869 nan 8.270 nan 0.000 0.635 25 G N -0.193 108.613 108.800 0.011 0.000 2.806 25 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 25 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 25 G C -1.031 173.877 174.900 0.013 0.000 1.387 25 G CA -0.252 44.855 45.100 0.011 0.000 0.884 25 G HN 0.239 nan 8.290 nan 0.000 0.560 26 V N 1.555 121.476 119.914 0.012 0.000 2.409 26 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 26 V C 0.603 176.704 176.094 0.013 0.000 1.017 26 V CA -0.611 61.697 62.300 0.014 0.000 0.841 26 V CB 1.548 33.380 31.823 0.014 0.000 1.003 26 V HN 0.973 nan 8.190 nan 0.000 0.426 27 N N 8.066 126.775 118.700 0.014 0.000 2.414 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.268 27 N C -1.443 174.073 175.510 0.011 0.000 1.286 27 N CA -0.744 52.314 53.050 0.012 0.000 0.896 27 N CB 1.599 40.093 38.487 0.013 0.000 1.093 27 N HN 0.392 nan 8.380 nan 0.000 0.480 28 P HA -0.003 nan 4.420 nan 0.000 0.247 28 P C 0.454 177.758 177.300 0.006 0.000 1.225 28 P CA 0.601 63.705 63.100 0.007 0.000 0.768 28 P CB 0.232 31.936 31.700 0.006 0.000 1.020 29 T N -1.004 113.554 114.554 0.006 0.000 3.039 29 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 29 T C 1.345 176.048 174.700 0.005 0.000 1.052 29 T CA 0.685 62.788 62.100 0.005 0.000 1.125 29 T CB -0.067 68.803 68.868 0.005 0.000 0.908 29 T HN 0.212 nan 8.240 nan 0.000 0.473 30 N N 0.222 118.926 118.700 0.007 0.000 2.145 30 N HA 0.217 4.957 4.740 -0.000 0.000 0.219 30 N C 1.126 176.643 175.510 0.012 0.000 1.266 30 N CA 0.557 53.612 53.050 0.008 0.000 0.902 30 N CB 0.947 39.440 38.487 0.010 0.000 1.078 30 N HN 0.443 nan 8.380 nan 0.000 0.513 31 G N 1.401 110.208 108.800 0.013 0.000 2.272 31 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 31 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 31 G C -0.439 174.473 174.900 0.021 0.000 1.067 31 G CA 0.151 45.261 45.100 0.016 0.000 0.902 31 G HN 0.171 nan 8.290 nan 0.000 0.500 32 V N 0.333 120.260 119.914 0.021 0.000 2.370 32 V HA 0.769 4.888 4.120 -0.000 0.000 0.283 32 V C 0.825 176.934 176.094 0.025 0.000 1.023 32 V CA -0.388 61.928 62.300 0.026 0.000 0.857 32 V CB 1.456 33.295 31.823 0.026 0.000 0.985 32 V HN 1.133 nan 8.190 nan 0.000 0.443 33 A N 4.245 127.082 122.820 0.028 0.000 2.354 33 A HA 0.748 5.068 4.320 -0.000 0.000 0.269 33 A C 0.276 177.876 177.584 0.027 0.000 1.109 33 A CA -0.210 51.842 52.037 0.025 0.000 0.800 33 A CB 0.484 19.499 19.000 0.025 0.000 1.045 33 A HN 0.782 nan 8.150 nan 0.000 0.489 34 S N 1.027 116.741 115.700 0.023 0.000 2.521 34 S HA 0.705 5.175 4.470 -0.000 0.000 0.295 34 S C -0.800 173.813 174.600 0.021 0.000 1.098 34 S CA -0.448 57.767 58.200 0.024 0.000 0.999 34 S CB 1.148 64.362 63.200 0.023 0.000 1.034 34 S HN 0.575 nan 8.310 nan 0.000 0.483 35 L N 2.383 123.620 121.223 0.022 0.000 2.381 35 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 35 L C -0.204 176.676 176.870 0.017 0.000 0.997 35 L CA -0.582 54.269 54.840 0.018 0.000 0.818 35 L CB 2.267 44.337 42.059 0.019 0.000 1.310 35 L HN 0.815 nan 8.230 nan 0.000 0.416 36 S N 0.501 116.209 115.700 0.012 0.000 2.627 36 S HA 0.400 4.870 4.470 -0.000 0.000 0.283 36 S C -0.896 173.708 174.600 0.006 0.000 1.127 36 S CA -0.892 57.314 58.200 0.010 0.000 0.863 36 S CB 1.969 65.175 63.200 0.010 0.000 1.121 36 S HN 0.652 nan 8.310 nan 0.000 0.479 37 Q N 0.858 120.660 119.800 0.003 0.000 2.300 37 Q HA 0.452 4.792 4.340 -0.000 0.000 0.280 37 Q C 0.136 176.137 176.000 0.001 0.000 1.033 37 Q CA -0.308 55.496 55.803 0.001 0.000 0.903 37 Q CB 0.457 29.194 28.738 -0.003 0.000 1.195 37 Q HN 0.924 nan 8.270 nan 0.000 0.386 38 A N 3.027 125.848 122.820 0.001 0.000 2.407 38 A HA 0.475 4.795 4.320 -0.000 0.000 0.248 38 A C 1.134 178.718 177.584 0.000 0.000 1.082 38 A CA 0.356 52.394 52.037 0.001 0.000 0.785 38 A CB -0.122 18.879 19.000 0.001 0.000 1.020 38 A HN 1.370 nan 8.150 nan 0.000 0.489 39 G N -0.256 108.544 108.800 0.001 0.000 2.175 39 G HA2 0.105 4.064 3.960 -0.000 0.000 0.265 39 G HA3 0.105 4.064 3.960 -0.000 0.000 0.265 39 G C 0.555 175.455 174.900 -0.000 0.000 0.979 39 G CA 0.885 45.985 45.100 0.000 0.000 0.663 39 G HN 2.105 nan 8.290 nan 0.000 0.533 40 A N -0.810 122.010 122.820 -0.000 0.000 2.269 40 A HA 0.830 5.150 4.320 -0.000 0.000 0.319 40 A C 0.433 178.017 177.584 0.000 0.000 1.110 40 A CA 0.017 52.053 52.037 -0.001 0.000 0.847 40 A CB 1.444 20.442 19.000 -0.003 0.000 1.161 40 A HN 1.095 nan 8.150 nan 0.000 0.497 41 V N 2.625 122.539 119.914 -0.000 0.000 2.583 41 V HA 0.187 4.307 4.120 -0.000 0.000 0.287 41 V C -1.107 174.988 176.094 0.002 0.000 1.051 41 V CA -0.866 61.435 62.300 0.001 0.000 1.010 41 V CB 0.996 32.820 31.823 0.000 0.000 0.988 41 V HN 0.907 nan 8.190 nan 0.000 0.478 42 P HA -0.282 nan 4.420 nan 0.000 0.217 42 P C 1.331 178.635 177.300 0.006 0.000 1.158 42 P CA 2.265 65.368 63.100 0.005 0.000 0.887 42 P CB 0.174 31.878 31.700 0.007 0.000 0.792 43 A N -0.955 121.868 122.820 0.005 0.000 2.178 43 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 43 A C 1.977 179.562 177.584 0.002 0.000 1.157 43 A CA 1.132 53.172 52.037 0.005 0.000 0.689 43 A CB -1.111 17.892 19.000 0.005 0.000 0.787 43 A HN 0.265 nan 8.150 nan 0.000 0.465 44 L N -0.821 120.401 121.223 -0.001 0.000 3.333 44 L HA 0.227 4.567 4.340 -0.000 0.000 0.299 44 L C -0.393 176.472 176.870 -0.009 0.000 1.256 44 L CA -0.419 54.416 54.840 -0.007 0.000 1.037 44 L CB 0.242 42.296 42.059 -0.008 0.000 1.423 44 L HN 0.206 nan 8.230 nan 0.000 0.605 45 E N 1.890 122.087 120.200 -0.004 0.000 2.360 45 E HA 0.155 4.505 4.350 -0.000 0.000 0.269 45 E C -0.315 176.280 176.600 -0.008 0.000 1.022 45 E CA 0.003 56.401 56.400 -0.003 0.000 0.887 45 E CB 0.983 30.685 29.700 0.003 0.000 0.990 45 E HN 0.116 nan 8.360 nan 0.000 0.426 46 K N 3.585 123.978 120.400 -0.011 0.000 2.297 46 K HA 0.223 4.543 4.320 -0.000 0.000 0.286 46 K C -0.044 176.555 176.600 -0.002 0.000 1.053 46 K CA -0.463 55.814 56.287 -0.016 0.000 0.940 46 K CB 0.746 33.235 32.500 -0.018 0.000 1.019 46 K HN 0.204 nan 8.250 nan 0.000 0.475 47 R N 1.316 121.818 120.500 0.004 0.000 2.782 47 R HA 0.631 4.971 4.340 -0.000 0.000 0.258 47 R C -0.635 175.682 176.300 0.028 0.000 1.055 47 R CA -1.022 55.090 56.100 0.020 0.000 1.065 47 R CB 1.461 31.781 30.300 0.033 0.000 1.172 47 R HN 0.270 nan 8.270 nan 0.000 0.510 48 V N 0.487 120.421 119.914 0.034 0.000 2.789 48 V HA 0.354 4.474 4.120 -0.000 0.000 0.300 48 V C -0.708 175.412 176.094 0.043 0.000 1.184 48 V CA -0.752 61.573 62.300 0.040 0.000 0.930 48 V CB 2.331 34.175 31.823 0.034 0.000 1.041 48 V HN 1.029 nan 8.190 nan 0.000 0.430 49 T N 1.385 115.970 114.554 0.051 0.000 2.900 49 T HA 0.907 5.257 4.350 -0.000 0.000 0.295 49 T C -1.042 173.691 174.700 0.056 0.000 1.044 49 T CA -0.846 61.283 62.100 0.049 0.000 0.995 49 T CB 2.060 70.957 68.868 0.048 0.000 1.072 49 T HN 0.448 nan 8.240 nan 0.000 0.473 50 V N 1.997 121.942 119.914 0.052 0.000 2.760 50 V HA 0.855 4.975 4.120 -0.000 0.000 0.309 50 V C -0.501 175.627 176.094 0.056 0.000 1.077 50 V CA -0.859 61.478 62.300 0.060 0.000 0.910 50 V CB 2.042 33.896 31.823 0.053 0.000 1.008 50 V HN 1.324 nan 8.190 nan 0.000 0.424 51 S N 2.361 118.101 115.700 0.067 0.000 2.546 51 S HA 0.790 5.260 4.470 -0.000 0.000 0.272 51 S C -1.281 173.367 174.600 0.079 0.000 1.140 51 S CA -0.767 57.470 58.200 0.061 0.000 0.920 51 S CB 1.900 65.131 63.200 0.051 0.000 1.083 51 S HN 0.480 nan 8.310 nan 0.000 0.476 52 V N 2.415 122.375 119.914 0.076 0.000 2.304 52 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 52 V C 0.538 176.689 176.094 0.096 0.000 1.018 52 V CA -0.590 61.774 62.300 0.105 0.000 0.814 52 V CB 1.127 33.014 31.823 0.106 0.000 1.021 52 V HN 1.039 nan 8.190 nan 0.000 0.440 53 S N 3.700 119.454 115.700 0.090 0.000 2.544 53 S HA 0.024 4.494 4.470 -0.000 0.000 0.290 53 S C 1.233 175.824 174.600 -0.016 0.000 1.276 53 S CA -0.112 58.103 58.200 0.026 0.000 1.075 53 S CB 0.756 63.959 63.200 0.005 0.000 0.849 53 S HN 0.710 nan 8.310 nan 0.000 0.494 54 Q N 3.373 123.129 119.800 -0.072 0.000 2.123 54 Q HA 0.100 4.440 4.340 -0.000 0.000 0.199 54 Q C -1.046 174.702 176.000 -0.419 0.000 0.966 54 Q CA 0.726 56.453 55.803 -0.126 0.000 0.845 54 Q CB -1.293 27.415 28.738 -0.050 0.000 0.907 54 Q HN 0.693 nan 8.270 nan 0.000 0.439 62 Y N 1.019 121.363 120.300 0.073 0.000 2.446 62 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 62 Y C 0.221 176.171 175.900 0.083 0.000 1.055 62 Y CA -0.266 57.892 58.100 0.096 0.000 1.101 62 Y CB 1.766 40.322 38.460 0.160 0.000 1.221 62 Y HN 0.118 nan 8.280 nan 0.000 0.460 63 K N 1.700 122.231 120.400 0.217 0.000 2.482 63 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 63 K C -1.821 174.895 176.600 0.192 0.000 0.936 63 K CA -0.815 55.561 56.287 0.148 0.000 0.791 63 K CB 2.638 35.177 32.500 0.066 0.000 1.213 63 K HN 0.320 nan 8.250 nan 0.000 0.428 64 V N 3.070 123.132 119.914 0.246 0.000 2.378 64 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 64 V C -0.614 175.656 176.094 0.295 0.000 1.016 64 V CA -0.698 61.754 62.300 0.253 0.000 0.840 64 V CB 1.453 33.420 31.823 0.240 0.000 0.994 64 V HN 0.716 nan 8.190 nan 0.000 0.431 65 Q N 3.767 123.681 119.800 0.189 0.000 2.330 65 Q HA 0.755 5.095 4.340 -0.000 0.000 0.269 65 Q C -1.837 174.246 176.000 0.138 0.000 1.022 65 Q CA -0.426 55.469 55.803 0.153 0.000 0.796 65 Q CB 2.325 31.113 28.738 0.084 0.000 1.271 65 Q HN 0.576 nan 8.270 nan 0.000 0.450 66 V N 3.860 123.862 119.914 0.146 0.000 2.656 66 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 66 V C -0.780 175.368 176.094 0.090 0.000 1.051 66 V CA -0.741 61.632 62.300 0.122 0.000 0.893 66 V CB 2.060 33.977 31.823 0.156 0.000 0.999 66 V HN 0.752 nan 8.190 nan 0.000 0.426 67 K N 4.530 124.977 120.400 0.079 0.000 2.426 67 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 67 K C -1.522 175.128 176.600 0.084 0.000 0.941 67 K CA -0.675 55.660 56.287 0.080 0.000 0.808 67 K CB 2.945 35.491 32.500 0.077 0.000 1.265 67 K HN 0.488 nan 8.250 nan 0.000 0.432 68 I N 2.022 122.650 120.570 0.096 0.000 2.498 68 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 68 I C -0.809 175.356 176.117 0.080 0.000 1.032 68 I CA -0.753 60.589 61.300 0.071 0.000 1.073 68 I CB 2.133 40.160 38.000 0.046 0.000 1.251 68 I HN 0.382 nan 8.210 nan 0.000 0.426 69 Q N 5.270 125.088 119.800 0.029 0.000 2.309 69 Q HA 0.424 4.764 4.340 -0.000 0.000 0.270 69 Q C -1.341 174.586 176.000 -0.122 0.000 1.023 69 Q CA -0.798 54.968 55.803 -0.062 0.000 0.758 69 Q CB 2.316 31.082 28.738 0.047 0.000 1.247 69 Q HN 0.449 nan 8.270 nan 0.000 0.455 70 N N 4.013 122.582 118.700 -0.219 0.000 2.569 70 N HA 0.358 5.098 4.740 -0.000 0.000 0.254 70 N C -2.665 172.740 175.510 -0.176 0.000 1.004 70 N CA -1.464 51.496 53.050 -0.150 0.000 0.904 70 N CB 1.611 40.032 38.487 -0.109 0.000 1.165 70 N HN 0.297 nan 8.380 nan 0.000 0.513 71 P HA 0.291 nan 4.420 nan 0.000 0.279 71 P C -0.678 176.581 177.300 -0.068 0.000 1.252 71 P CA -0.272 62.769 63.100 -0.098 0.000 0.811 71 P CB 1.134 32.798 31.700 -0.059 0.000 1.035 72 T N -2.003 112.519 114.554 -0.054 0.000 2.886 72 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 72 T C -0.884 173.801 174.700 -0.025 0.000 1.012 72 T CA -0.839 61.239 62.100 -0.037 0.000 0.982 72 T CB 1.591 70.437 68.868 -0.037 0.000 1.018 72 T HN 0.566 nan 8.240 nan 0.000 0.451 73 A N 0.869 123.678 122.820 -0.018 0.000 2.515 73 A HA 0.776 5.096 4.320 -0.000 0.000 0.298 73 A C -0.758 176.820 177.584 -0.010 0.000 1.059 73 A CA -0.938 51.092 52.037 -0.012 0.000 0.698 73 A CB 1.565 20.559 19.000 -0.010 0.000 1.289 73 A HN 1.305 nan 8.150 nan 0.000 0.404 74 C N 2.681 121.977 119.300 -0.007 0.000 2.344 74 C HA 0.698 5.158 4.460 -0.000 0.000 0.326 74 C C 0.855 175.843 174.990 -0.004 0.000 1.201 74 C CA 0.038 59.053 59.018 -0.005 0.000 1.410 74 C CB -0.661 27.076 27.740 -0.005 0.000 2.070 74 C HN 1.006 nan 8.230 nan 0.000 0.445 81 D N 2.619 123.019 120.400 0.000 0.000 2.412 81 D HA 0.443 5.083 4.640 -0.000 0.000 0.224 81 D C -2.360 173.940 176.300 0.000 0.000 1.093 81 D CA -0.511 53.489 54.000 0.000 0.000 0.850 81 D CB 0.906 41.707 40.800 0.001 0.000 1.046 81 D HN 0.275 nan 8.370 nan 0.000 0.507 82 P HA 0.078 nan 4.420 nan 0.000 0.267 82 P C -0.302 176.998 177.300 -0.001 0.000 1.205 82 P CA -0.175 62.924 63.100 -0.002 0.000 0.765 82 P CB 0.605 32.303 31.700 -0.003 0.000 0.828 83 S N 1.153 116.853 115.700 -0.001 0.000 2.651 83 S HA 0.480 4.950 4.470 -0.000 0.000 0.291 83 S C -0.113 174.486 174.600 -0.002 0.000 1.141 83 S CA -0.913 57.287 58.200 0.000 0.000 1.027 83 S CB 0.944 64.145 63.200 0.002 0.000 1.043 83 S HN 0.139 nan 8.310 nan 0.000 0.530 84 V N 2.927 122.840 119.914 -0.001 0.000 2.508 84 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 84 V C 1.217 177.310 176.094 -0.002 0.000 1.041 84 V CA -0.032 62.265 62.300 -0.005 0.000 1.016 84 V CB 0.387 32.208 31.823 -0.003 0.000 0.984 84 V HN 1.161 nan 8.190 nan 0.000 0.478 85 T N 4.658 119.208 114.554 -0.007 0.000 2.953 85 T HA 0.142 4.492 4.350 -0.000 0.000 0.247 85 T C 0.607 175.306 174.700 -0.002 0.000 1.029 85 T CA 0.433 62.531 62.100 -0.003 0.000 1.144 85 T CB 0.069 68.933 68.868 -0.006 0.000 0.870 85 T HN 0.769 nan 8.240 nan 0.000 0.446 86 R N -0.335 120.157 120.500 -0.015 0.000 2.795 86 R HA 0.678 5.018 4.340 -0.000 0.000 0.268 86 R C -1.747 174.514 176.300 -0.065 0.000 1.041 86 R CA -1.110 54.979 56.100 -0.019 0.000 0.927 86 R CB 1.274 31.566 30.300 -0.014 0.000 1.235 86 R HN -0.080 nan 8.270 nan 0.000 0.463 87 Q N -0.122 119.614 119.800 -0.105 0.000 2.359 87 Q HA 0.608 4.948 4.340 -0.000 0.000 0.274 87 Q C -1.377 174.358 176.000 -0.442 0.000 1.074 87 Q CA -0.944 54.668 55.803 -0.319 0.000 0.810 87 Q CB 2.843 31.327 28.738 -0.425 0.000 1.342 87 Q HN 0.766 nan 8.270 nan 0.000 0.427 88 A N 2.341 124.866 122.820 -0.492 0.000 2.317 88 A HA 0.785 5.105 4.320 -0.000 0.000 0.327 88 A C -1.540 175.757 177.584 -0.477 0.000 1.178 88 A CA -0.306 51.537 52.037 -0.324 0.000 0.817 88 A CB 0.610 19.516 19.000 -0.156 0.000 1.189 88 A HN 0.598 nan 8.150 nan 0.000 0.489 89 Y N 0.139 120.440 120.300 0.003 0.000 2.499 89 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 89 Y C 0.317 176.218 175.900 0.002 0.000 0.987 89 Y CA -0.480 57.622 58.100 0.003 0.000 1.044 89 Y CB 2.512 40.973 38.460 0.002 0.000 1.245 89 Y HN 0.889 nan 8.280 nan 0.000 0.461 90 A N 2.003 124.929 122.820 0.178 0.000 2.398 90 A HA 0.586 4.906 4.320 -0.000 0.000 0.301 90 A C -1.817 175.819 177.584 0.086 0.000 1.041 90 A CA -0.557 51.538 52.037 0.097 0.000 0.711 90 A CB 1.276 20.315 19.000 0.064 0.000 1.240 90 A HN 0.685 nan 8.150 nan 0.000 0.420 91 D N 2.154 122.581 120.400 0.046 0.000 2.696 91 D HA 0.549 5.189 4.640 -0.000 0.000 0.251 91 D C -1.479 174.811 176.300 -0.017 0.000 1.188 91 D CA -0.008 54.004 54.000 0.021 0.000 0.876 91 D CB 2.100 42.900 40.800 0.001 0.000 1.334 91 D HN 0.254 nan 8.370 nan 0.000 0.540 92 V N 2.341 122.245 119.914 -0.017 0.000 2.735 92 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 92 V C -0.081 175.952 176.094 -0.103 0.000 1.061 92 V CA -0.681 61.559 62.300 -0.099 0.000 0.913 92 V CB 2.056 33.841 31.823 -0.063 0.000 1.005 92 V HN 0.735 nan 8.190 nan 0.000 0.428 93 T N 0.613 115.014 114.554 -0.255 0.000 2.991 93 T HA 0.770 5.120 4.350 -0.000 0.000 0.303 93 T C -1.152 173.344 174.700 -0.340 0.000 1.015 93 T CA -0.427 61.581 62.100 -0.155 0.000 1.007 93 T CB 1.165 69.977 68.868 -0.092 0.000 1.034 93 T HN 0.169 nan 8.240 nan 0.000 0.446 94 F N 1.701 121.596 119.950 -0.091 0.000 2.507 94 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 94 F C 0.712 176.243 175.800 -0.449 0.000 1.068 94 F CA -0.635 57.200 58.000 -0.274 0.000 0.965 94 F CB 2.341 41.265 39.000 -0.127 0.000 1.192 94 F HN 0.835 nan 8.300 nan 0.000 0.476 95 S N 1.451 116.773 115.700 -0.630 0.000 2.571 95 S HA 0.852 5.322 4.470 -0.000 0.000 0.284 95 S C -1.435 172.710 174.600 -0.757 0.000 1.128 95 S CA -0.751 57.167 58.200 -0.470 0.000 0.970 95 S CB 1.251 64.330 63.200 -0.201 0.000 1.039 95 S HN 0.351 nan 8.310 nan 0.000 0.485 96 F N 0.086 120.136 119.950 0.167 0.000 2.601 96 F HA 0.568 5.095 4.527 -0.000 0.000 0.309 96 F C 0.528 176.422 175.800 0.158 0.000 1.089 96 F CA -0.747 57.331 58.000 0.130 0.000 0.940 96 F CB 1.836 40.882 39.000 0.076 0.000 1.273 96 F HN 0.536 nan 8.300 nan 0.000 0.450 97 T N 0.631 115.374 114.554 0.314 0.000 2.868 97 T HA 0.124 4.474 4.350 -0.000 0.000 0.292 97 T C 0.987 175.809 174.700 0.203 0.000 1.028 97 T CA -0.549 61.699 62.100 0.248 0.000 1.059 97 T CB 0.846 69.853 68.868 0.233 0.000 0.991 97 T HN 0.640 nan 8.240 nan 0.000 0.531 98 Q N -0.194 119.692 119.800 0.143 0.000 2.439 98 Q HA -0.077 4.263 4.340 -0.000 0.000 0.211 98 Q C 0.527 176.395 176.000 -0.219 0.000 0.978 98 Q CA 1.439 57.228 55.803 -0.023 0.000 0.897 98 Q CB -0.363 28.315 28.738 -0.100 0.000 0.956 98 Q HN 0.682 nan 8.270 nan 0.000 0.483 99 Y N 0.807 121.141 120.300 0.056 0.000 2.468 99 Y HA 0.175 4.725 4.550 -0.000 0.000 0.268 99 Y C 0.456 176.357 175.900 0.001 0.000 1.177 99 Y CA -0.682 57.430 58.100 0.021 0.000 1.265 99 Y CB 0.281 38.758 38.460 0.029 0.000 1.103 99 Y HN 0.008 nan 8.280 nan 0.000 0.522 100 S N 0.253 116.015 115.700 0.103 0.000 2.531 100 S HA 0.210 4.679 4.470 -0.000 0.000 0.279 100 S C 0.471 175.042 174.600 -0.047 0.000 1.305 100 S CA -0.661 57.565 58.200 0.042 0.000 1.058 100 S CB 0.613 63.840 63.200 0.046 0.000 0.899 100 S HN 0.340 nan 8.310 nan 0.000 0.493 101 T N -0.049 114.480 114.554 -0.042 0.000 2.913 101 T HA 0.179 4.529 4.350 -0.000 0.000 0.297 101 T C 1.082 175.706 174.700 -0.127 0.000 1.029 101 T CA -0.248 61.812 62.100 -0.065 0.000 1.104 101 T CB 0.800 69.645 68.868 -0.039 0.000 0.964 101 T HN 0.740 nan 8.240 nan 0.000 0.532 102 D N 1.456 121.778 120.400 -0.131 0.000 2.190 102 D HA -0.255 4.385 4.640 -0.000 0.000 0.200 102 D C 1.441 177.661 176.300 -0.133 0.000 0.992 102 D CA 1.426 55.327 54.000 -0.164 0.000 0.854 102 D CB -0.329 40.395 40.800 -0.128 0.000 0.936 102 D HN 0.831 nan 8.370 nan 0.000 0.462 103 E N 0.720 120.874 120.200 -0.077 0.000 2.085 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 103 E C 2.044 178.642 176.600 -0.003 0.000 0.994 103 E CA 1.394 57.777 56.400 -0.027 0.000 0.801 103 E CB 0.057 29.750 29.700 -0.011 0.000 0.743 103 E HN 0.446 nan 8.360 nan 0.000 0.453 104 E N -0.248 119.923 120.200 -0.048 0.000 2.017 104 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 104 E C 2.183 178.773 176.600 -0.017 0.000 0.997 104 E CA 1.458 57.844 56.400 -0.023 0.000 0.804 104 E CB -0.043 29.635 29.700 -0.036 0.000 0.757 104 E HN 0.132 nan 8.360 nan 0.000 0.448 105 R N 1.045 121.371 120.500 -0.290 0.000 2.083 105 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 105 R C 2.296 178.517 176.300 -0.132 0.000 1.137 105 R CA 1.402 57.202 56.100 -0.499 0.000 0.951 105 R CB -0.922 28.750 30.300 -1.047 0.000 0.851 105 R HN 0.168 nan 8.270 nan 0.000 0.434 106 A N 0.885 123.637 122.820 -0.112 0.000 1.903 106 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 106 A C 2.102 179.718 177.584 0.054 0.000 1.191 106 A CA 1.755 53.768 52.037 -0.041 0.000 0.638 106 A CB -0.871 18.110 19.000 -0.031 0.000 0.823 106 A HN 0.369 nan 8.150 nan 0.000 0.451 107 F N 0.696 120.632 119.950 -0.022 0.000 2.046 107 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 107 F C 2.373 178.215 175.800 0.070 0.000 1.123 107 F CA 2.267 60.280 58.000 0.022 0.000 1.199 107 F CB -0.608 38.408 39.000 0.027 0.000 0.972 107 F HN 0.043 nan 8.300 nan 0.000 0.474 108 V N 1.594 121.791 119.914 0.472 0.000 2.250 108 V HA -0.388 3.731 4.120 -0.000 0.000 0.250 108 V C 2.680 178.954 176.094 0.299 0.000 1.060 108 V CA 2.402 64.959 62.300 0.429 0.000 1.030 108 V CB -0.949 31.204 31.823 0.551 0.000 0.643 108 V HN 0.379 nan 8.190 nan 0.000 0.445 109 R N 0.596 121.234 120.500 0.230 0.000 2.103 109 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 109 R C 2.525 178.872 176.300 0.078 0.000 1.132 109 R CA 2.893 59.081 56.100 0.146 0.000 0.925 109 R CB -1.102 29.166 30.300 -0.053 0.000 0.842 109 R HN 0.731 nan 8.270 nan 0.000 0.430 110 T N -1.008 113.535 114.554 -0.019 0.000 2.720 110 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 110 T C 1.851 176.486 174.700 -0.109 0.000 1.037 110 T CA 1.666 63.718 62.100 -0.080 0.000 1.144 110 T CB -0.430 68.352 68.868 -0.143 0.000 0.864 110 T HN 0.519 nan 8.240 nan 0.000 0.444 111 E N 0.695 120.794 120.200 -0.168 0.000 2.038 111 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 111 E C 2.179 178.766 176.600 -0.022 0.000 1.000 111 E CA 1.331 57.639 56.400 -0.153 0.000 0.803 111 E CB -0.297 29.335 29.700 -0.113 0.000 0.750 111 E HN 0.410 nan 8.360 nan 0.000 0.448 112 L N 1.157 122.414 121.223 0.057 0.000 1.990 112 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 112 L C 2.362 179.261 176.870 0.048 0.000 1.072 112 L CA 2.568 57.454 54.840 0.076 0.000 0.755 112 L CB -1.085 41.067 42.059 0.155 0.000 0.889 112 L HN 0.241 nan 8.230 nan 0.000 0.432 113 A N -0.316 122.533 122.820 0.049 0.000 1.869 113 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 113 A C 2.490 180.076 177.584 0.004 0.000 1.203 113 A CA 2.862 54.916 52.037 0.028 0.000 0.638 113 A CB -1.545 17.465 19.000 0.016 0.000 0.831 113 A HN 0.680 nan 8.150 nan 0.000 0.450 114 A N -0.729 122.079 122.820 -0.019 0.000 1.917 114 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 114 A C 2.246 179.821 177.584 -0.015 0.000 1.182 114 A CA 1.658 53.678 52.037 -0.027 0.000 0.633 114 A CB -0.685 18.282 19.000 -0.055 0.000 0.819 114 A HN 0.529 nan 8.150 nan 0.000 0.448 115 L N -0.639 120.579 121.223 -0.008 0.000 2.042 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 115 L C 2.476 179.348 176.870 0.003 0.000 1.076 115 L CA 1.378 56.218 54.840 -0.000 0.000 0.749 115 L CB -0.370 41.694 42.059 0.008 0.000 0.893 115 L HN 0.436 nan 8.230 nan 0.000 0.432 116 L N -0.756 120.472 121.223 0.008 0.000 2.261 116 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 116 L C 2.471 179.344 176.870 0.006 0.000 1.114 116 L CA 0.947 55.793 54.840 0.010 0.000 0.777 116 L CB -0.573 41.496 42.059 0.017 0.000 0.910 116 L HN 0.267 nan 8.230 nan 0.000 0.440 117 A N -1.319 121.502 122.820 0.001 0.000 2.178 117 A HA 0.011 4.331 4.320 -0.000 0.000 0.211 117 A C 1.379 178.961 177.584 -0.003 0.000 1.157 117 A CA 0.114 52.150 52.037 -0.001 0.000 0.780 117 A CB -0.089 18.909 19.000 -0.004 0.000 0.828 117 A HN 0.258 nan 8.150 nan 0.000 0.476 118 S N 1.124 116.822 115.700 -0.004 0.000 2.537 118 S HA 0.177 4.647 4.470 -0.000 0.000 0.286 118 S C -0.715 173.882 174.600 -0.005 0.000 1.299 118 S CA -0.836 57.361 58.200 -0.006 0.000 1.067 118 S CB 0.774 63.970 63.200 -0.006 0.000 0.864 118 S HN 0.302 nan 8.310 nan 0.000 0.494 119 P HA -0.168 nan 4.420 nan 0.000 0.216 119 P C 1.824 179.120 177.300 -0.007 0.000 1.150 119 P CA 0.705 63.801 63.100 -0.006 0.000 0.843 119 P CB -0.088 31.607 31.700 -0.009 0.000 0.787 120 L N -0.304 120.911 121.223 -0.014 0.000 1.990 120 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 120 L C 2.491 179.358 176.870 -0.005 0.000 1.072 120 L CA 1.988 56.817 54.840 -0.019 0.000 0.755 120 L CB -1.381 40.664 42.059 -0.024 0.000 0.889 120 L HN -0.019 nan 8.230 nan 0.000 0.432 121 L N -0.196 121.026 121.223 -0.002 0.000 2.072 121 L HA -0.216 4.124 4.340 -0.000 0.000 0.205 121 L C 2.744 179.619 176.870 0.008 0.000 1.079 121 L CA 1.407 56.250 54.840 0.004 0.000 0.752 121 L CB -0.414 41.647 42.059 0.004 0.000 0.906 121 L HN 0.381 nan 8.230 nan 0.000 0.436 122 I N -1.811 118.762 120.570 0.006 0.000 2.194 122 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 122 I C 2.039 178.164 176.117 0.013 0.000 1.093 122 I CA 2.183 63.488 61.300 0.009 0.000 1.355 122 I CB -0.521 37.483 38.000 0.006 0.000 1.046 122 I HN 0.204 nan 8.210 nan 0.000 0.413 123 D N 1.290 121.699 120.400 0.015 0.000 2.144 123 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 123 D C 2.183 178.501 176.300 0.029 0.000 0.978 123 D CA 1.543 55.558 54.000 0.025 0.000 0.833 123 D CB 0.081 40.900 40.800 0.031 0.000 0.961 123 D HN 0.505 nan 8.370 nan 0.000 0.470 124 A N -0.288 122.547 122.820 0.026 0.000 1.968 124 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 124 A C 2.240 179.837 177.584 0.022 0.000 1.169 124 A CA 0.861 52.915 52.037 0.028 0.000 0.638 124 A CB -0.389 18.625 19.000 0.023 0.000 0.812 124 A HN 0.333 nan 8.150 nan 0.000 0.446 125 I N -0.912 119.669 120.570 0.018 0.000 2.522 125 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 125 I C 1.750 177.876 176.117 0.015 0.000 1.078 125 I CA 0.908 62.217 61.300 0.016 0.000 1.422 125 I CB -0.516 37.492 38.000 0.014 0.000 1.188 125 I HN 0.119 nan 8.210 nan 0.000 0.442 126 D N 0.737 121.145 120.400 0.013 0.000 2.123 126 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 126 D C 1.987 178.294 176.300 0.013 0.000 0.992 126 D CA 1.236 55.242 54.000 0.011 0.000 0.833 126 D CB -0.109 40.697 40.800 0.010 0.000 0.954 126 D HN 0.265 nan 8.370 nan 0.000 0.455 127 Q N -0.638 119.172 119.800 0.017 0.000 2.247 127 Q HA 0.192 4.532 4.340 -0.000 0.000 0.211 127 Q C 0.453 176.465 176.000 0.021 0.000 0.861 127 Q CA -0.252 55.563 55.803 0.019 0.000 0.949 127 Q CB 0.971 29.723 28.738 0.023 0.000 1.115 127 Q HN 0.104 nan 8.270 nan 0.000 0.507 128 L N 1.390 122.626 121.223 0.022 0.000 4.001 128 L HA -0.233 4.107 4.340 -0.000 0.000 0.413 128 L C -0.906 175.981 176.870 0.029 0.000 1.185 128 L CA 0.685 55.538 54.840 0.023 0.000 0.963 128 L CB -1.886 40.184 42.059 0.018 0.000 1.976 128 L HN 0.208 nan 8.230 nan 0.000 0.939 129 N N 1.598 120.322 118.700 0.040 0.000 2.426 129 N HA 0.440 5.180 4.740 -0.000 0.000 0.257 129 N C -2.020 173.536 175.510 0.078 0.000 1.002 129 N CA -1.116 51.969 53.050 0.058 0.000 0.942 129 N CB 1.232 39.764 38.487 0.076 0.000 1.112 129 N HN 0.182 nan 8.380 nan 0.000 0.499 130 P HA 0.093 nan 4.420 nan 0.000 0.274 130 P C -0.676 176.715 177.300 0.152 0.000 1.260 130 P CA -0.390 62.764 63.100 0.091 0.000 0.793 130 P CB 0.745 32.491 31.700 0.077 0.000 1.048 131 A N 0.667 123.551 122.820 0.107 0.000 2.302 131 A HA 0.646 4.966 4.320 -0.000 0.000 0.285 131 A C -0.548 177.133 177.584 0.162 0.000 1.105 131 A CA -0.173 51.906 52.037 0.069 0.000 0.816 131 A CB -0.117 18.882 19.000 -0.000 0.000 1.067 131 A HN 0.688 nan 8.150 nan 0.000 0.489 132 Y N 0.000 120.302 120.300 0.003 0.000 2.660 132 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 132 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 132 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 132 Y HN 0.000 nan 8.280 nan 0.000 0.758