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_B DATA FIRST_RESID 1 DATA SEQUENCE AKLETVTLGN IGKDGKQTLV LNPRGVNPTN GVASLSQAGA VPALEKRVTV DATA SEQUENCE SVSQPSRNRK NYKVQVKIQN PTACTANGSC 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 0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.846 121.246 120.400 0.001 0.000 2.368 2 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 2 K C -0.702 175.901 176.600 0.005 0.000 1.035 2 K CA -0.255 56.034 56.287 0.003 0.000 0.973 2 K CB 0.145 32.646 32.500 0.002 0.000 0.957 2 K HN 0.544 nan 8.250 nan 0.000 0.474 3 L N 4.691 125.918 121.223 0.007 0.000 2.462 3 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 3 L C 0.176 177.050 176.870 0.007 0.000 1.166 3 L CA 0.792 55.637 54.840 0.009 0.000 0.880 3 L CB 0.347 42.413 42.059 0.011 0.000 1.142 3 L HN 0.784 nan 8.230 nan 0.000 0.473 4 E N 0.785 120.990 120.200 0.007 0.000 2.446 4 E HA 0.302 4.652 4.350 -0.000 0.000 0.276 4 E C -0.822 175.782 176.600 0.006 0.000 0.969 4 E CA -0.881 55.522 56.400 0.005 0.000 0.800 4 E CB 1.666 31.368 29.700 0.004 0.000 1.341 4 E HN 0.515 nan 8.360 nan 0.000 0.460 5 T N -0.698 113.859 114.554 0.005 0.000 2.817 5 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 5 T C 0.172 174.876 174.700 0.006 0.000 0.958 5 T CA -0.618 61.485 62.100 0.006 0.000 1.157 5 T CB 0.054 68.925 68.868 0.004 0.000 0.898 5 T HN 0.100 nan 8.240 nan 0.000 0.536 6 V N 4.564 124.482 119.914 0.007 0.000 2.439 6 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 6 V C 0.701 176.799 176.094 0.006 0.000 1.039 6 V CA -0.848 61.457 62.300 0.007 0.000 0.913 6 V CB 1.407 33.236 31.823 0.010 0.000 0.983 6 V HN 1.130 nan 8.190 nan 0.000 0.460 7 T N 3.948 118.504 114.554 0.005 0.000 2.947 7 T HA 0.606 4.956 4.350 -0.000 0.000 0.337 7 T C -0.500 174.203 174.700 0.004 0.000 1.139 7 T CA -0.490 61.612 62.100 0.004 0.000 0.992 7 T CB 0.176 69.046 68.868 0.002 0.000 1.043 7 T HN 0.321 nan 8.240 nan 0.000 0.498 8 L N 2.968 124.194 121.223 0.005 0.000 2.319 8 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 8 L C 0.958 177.829 176.870 0.003 0.000 1.099 8 L CA -0.377 54.466 54.840 0.005 0.000 0.828 8 L CB 0.668 42.731 42.059 0.007 0.000 1.150 8 L HN 0.834 nan 8.230 nan 0.000 0.442 9 G N 1.027 109.828 108.800 0.002 0.000 2.569 9 G HA2 0.393 4.353 3.960 -0.000 0.000 0.300 9 G HA3 0.393 4.353 3.960 -0.000 0.000 0.300 9 G C -0.440 174.461 174.900 0.001 0.000 1.269 9 G CA -0.601 44.500 45.100 0.001 0.000 0.959 9 G HN 0.616 nan 8.290 nan 0.000 0.478 10 N N -0.999 117.701 118.700 0.000 0.000 2.727 10 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 10 N C 0.163 175.673 175.510 0.001 0.000 1.040 10 N CA 1.294 54.344 53.050 0.000 0.000 0.712 10 N CB -1.433 37.054 38.487 -0.000 0.000 0.912 10 N HN 0.686 nan 8.380 nan 0.000 0.545 11 I N -2.178 118.393 120.570 0.001 0.000 3.619 11 I HA 0.800 4.970 4.170 -0.000 0.000 0.284 11 I C 1.374 177.491 176.117 0.000 0.000 1.240 11 I CA -0.672 60.629 61.300 0.001 0.000 1.016 11 I CB 0.789 38.790 38.000 0.002 0.000 1.374 11 I HN 0.224 nan 8.210 nan 0.000 0.553 12 G N 0.993 109.793 108.800 -0.000 0.000 2.781 12 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.683 12 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.683 12 G C 0.174 175.074 174.900 -0.001 0.000 1.390 12 G CA 0.200 45.300 45.100 -0.001 0.000 0.850 12 G HN 0.929 nan 8.290 nan 0.000 0.557 13 K N 0.030 120.430 120.400 -0.001 0.000 2.032 13 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 13 K C 2.220 178.820 176.600 -0.000 0.000 1.048 13 K CA 2.355 58.642 56.287 -0.000 0.000 0.927 13 K CB -0.238 32.261 32.500 -0.001 0.000 0.712 13 K HN 0.680 nan 8.250 nan 0.000 0.441 14 D N -1.089 119.310 120.400 -0.001 0.000 2.378 14 D HA -0.039 4.601 4.640 -0.000 0.000 0.227 14 D C 1.153 177.452 176.300 -0.000 0.000 1.012 14 D CA 1.007 55.007 54.000 -0.001 0.000 0.905 14 D CB -0.305 40.494 40.800 -0.001 0.000 0.895 14 D HN 0.456 nan 8.370 nan 0.000 0.532 15 G N -0.072 108.728 108.800 -0.000 0.000 2.186 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 15 G C 0.649 175.549 174.900 -0.000 0.000 0.982 15 G CA 0.858 45.958 45.100 -0.000 0.000 0.670 15 G HN 0.930 nan 8.290 nan 0.000 0.533 16 K N -0.039 120.361 120.400 -0.001 0.000 2.602 16 K HA 0.709 5.029 4.320 -0.000 0.000 0.201 16 K C 0.155 176.755 176.600 -0.001 0.000 1.070 16 K CA -0.208 56.078 56.287 -0.001 0.000 1.026 16 K CB 0.463 32.962 32.500 -0.001 0.000 1.534 16 K HN 0.478 nan 8.250 nan 0.000 0.560 17 Q N -0.132 119.667 119.800 -0.001 0.000 2.462 17 Q HA 0.602 4.942 4.340 -0.000 0.000 0.285 17 Q C -0.807 175.192 176.000 -0.001 0.000 1.035 17 Q CA -0.700 55.102 55.803 -0.002 0.000 0.799 17 Q CB 2.328 31.065 28.738 -0.002 0.000 1.452 17 Q HN 0.672 nan 8.270 nan 0.000 0.404 18 T N -1.333 113.220 114.554 -0.001 0.000 2.923 18 T HA 0.736 5.086 4.350 -0.000 0.000 0.311 18 T C -1.216 173.484 174.700 -0.000 0.000 1.183 18 T CA -0.759 61.341 62.100 -0.000 0.000 1.020 18 T CB 1.595 70.462 68.868 -0.000 0.000 1.165 18 T HN 0.367 nan 8.240 nan 0.000 0.482 19 L N 2.658 123.882 121.223 0.001 0.000 2.436 19 L HA 0.795 5.135 4.340 -0.000 0.000 0.268 19 L C -0.971 175.901 176.870 0.003 0.000 0.974 19 L CA -0.807 54.033 54.840 0.001 0.000 0.826 19 L CB 2.139 44.199 42.059 0.002 0.000 1.291 19 L HN 0.891 nan 8.230 nan 0.000 0.406 20 V N 3.038 122.954 119.914 0.002 0.000 2.513 20 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 20 V C -0.754 175.343 176.094 0.005 0.000 1.035 20 V CA -0.647 61.655 62.300 0.003 0.000 0.889 20 V CB 1.585 33.409 31.823 0.002 0.000 0.988 20 V HN 0.669 nan 8.190 nan 0.000 0.440 21 L N 4.179 125.405 121.223 0.006 0.000 2.372 21 L HA 0.549 4.888 4.340 -0.000 0.000 0.273 21 L C -0.557 176.318 176.870 0.008 0.000 0.989 21 L CA -0.453 54.392 54.840 0.008 0.000 0.841 21 L CB 1.684 43.750 42.059 0.011 0.000 1.225 21 L HN 0.757 nan 8.230 nan 0.000 0.414 22 N N 4.707 123.411 118.700 0.008 0.000 2.499 22 N HA 0.312 5.052 4.740 -0.000 0.000 0.281 22 N C -2.486 173.029 175.510 0.009 0.000 1.098 22 N CA -1.194 51.860 53.050 0.007 0.000 0.979 22 N CB 0.616 39.106 38.487 0.006 0.000 1.121 22 N HN 0.322 nan 8.380 nan 0.000 0.466 23 P HA 0.046 nan 4.420 nan 0.000 0.268 23 P C -0.251 177.056 177.300 0.011 0.000 1.205 23 P CA -0.065 63.042 63.100 0.011 0.000 0.771 23 P CB 0.885 32.591 31.700 0.010 0.000 0.858 24 R N 1.491 121.999 120.500 0.013 0.000 2.662 24 R HA 0.433 4.773 4.340 -0.000 0.000 0.396 24 R C 0.514 176.821 176.300 0.012 0.000 1.096 24 R CA 0.341 56.449 56.100 0.012 0.000 1.081 24 R CB -0.337 29.971 30.300 0.014 0.000 1.382 24 R HN 0.881 nan 8.270 nan 0.000 0.580 25 G N -0.529 108.278 108.800 0.012 0.000 2.828 25 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.463 25 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.463 25 G C -1.190 173.718 174.900 0.014 0.000 1.394 25 G CA -0.435 44.673 45.100 0.012 0.000 0.862 25 G HN 0.135 nan 8.290 nan 0.000 0.540 26 V N 1.032 120.955 119.914 0.014 0.000 2.444 26 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 26 V C 0.280 176.382 176.094 0.015 0.000 1.022 26 V CA -0.827 61.483 62.300 0.016 0.000 0.850 26 V CB 1.664 33.497 31.823 0.016 0.000 0.992 26 V HN 0.941 nan 8.190 nan 0.000 0.426 27 N N 8.073 126.783 118.700 0.015 0.000 2.405 27 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 27 N C -1.085 174.434 175.510 0.014 0.000 1.152 27 N CA -1.864 51.194 53.050 0.014 0.000 0.948 27 N CB 1.575 40.070 38.487 0.014 0.000 1.111 27 N HN 0.319 nan 8.380 nan 0.000 0.485 28 P HA -0.115 nan 4.420 nan 0.000 0.219 28 P C 0.997 178.303 177.300 0.010 0.000 1.150 28 P CA 1.229 64.336 63.100 0.012 0.000 0.814 28 P CB -0.112 31.594 31.700 0.010 0.000 0.787 29 T N -1.760 112.799 114.554 0.009 0.000 2.946 29 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 29 T C 1.171 175.875 174.700 0.007 0.000 1.104 29 T CA 1.572 63.676 62.100 0.007 0.000 1.114 29 T CB -0.957 67.915 68.868 0.006 0.000 0.867 29 T HN 0.223 nan 8.240 nan 0.000 0.513 30 N N -0.636 118.070 118.700 0.010 0.000 2.110 30 N HA 0.192 4.932 4.740 -0.000 0.000 0.230 30 N C 1.008 176.528 175.510 0.016 0.000 1.353 30 N CA 0.112 53.169 53.050 0.011 0.000 0.807 30 N CB -0.368 38.124 38.487 0.010 0.000 1.244 30 N HN 0.503 nan 8.380 nan 0.000 0.504 31 G N 0.489 109.300 108.800 0.018 0.000 2.356 31 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.296 31 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.296 31 G C -0.607 174.309 174.900 0.027 0.000 1.022 31 G CA 0.636 45.749 45.100 0.023 0.000 0.961 31 G HN 0.336 nan 8.290 nan 0.000 0.510 32 V N 0.255 120.183 119.914 0.024 0.000 2.384 32 V HA 0.759 4.879 4.120 -0.000 0.000 0.287 32 V C 0.704 176.814 176.094 0.026 0.000 1.020 32 V CA -0.410 61.906 62.300 0.027 0.000 0.850 32 V CB 1.596 33.434 31.823 0.025 0.000 0.987 32 V HN 1.033 nan 8.190 nan 0.000 0.436 33 A N 4.141 126.979 122.820 0.030 0.000 2.331 33 A HA 0.752 5.072 4.320 -0.000 0.000 0.283 33 A C 0.231 177.831 177.584 0.028 0.000 1.142 33 A CA -0.254 51.799 52.037 0.027 0.000 0.812 33 A CB 0.509 19.526 19.000 0.028 0.000 1.074 33 A HN 0.768 nan 8.150 nan 0.000 0.497 34 S N 1.700 117.414 115.700 0.024 0.000 2.502 34 S HA 0.676 5.146 4.470 -0.000 0.000 0.304 34 S C -0.690 173.924 174.600 0.022 0.000 1.097 34 S CA -0.441 57.774 58.200 0.025 0.000 1.045 34 S CB 1.024 64.238 63.200 0.023 0.000 1.019 34 S HN 0.571 nan 8.310 nan 0.000 0.481 35 L N 2.069 123.307 121.223 0.024 0.000 2.365 35 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 35 L C -0.063 176.818 176.870 0.019 0.000 1.000 35 L CA -0.433 54.419 54.840 0.020 0.000 0.819 35 L CB 2.094 44.166 42.059 0.021 0.000 1.284 35 L HN 0.651 nan 8.230 nan 0.000 0.418 36 S N 1.310 117.019 115.700 0.014 0.000 2.627 36 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 36 S C -1.119 173.487 174.600 0.008 0.000 1.127 36 S CA -0.532 57.675 58.200 0.012 0.000 0.863 36 S CB 2.261 65.468 63.200 0.012 0.000 1.121 36 S HN 0.654 nan 8.310 nan 0.000 0.479 37 Q N 1.222 121.025 119.800 0.006 0.000 2.260 37 Q HA 0.592 4.932 4.340 -0.000 0.000 0.238 37 Q C 1.196 177.197 176.000 0.003 0.000 0.948 37 Q CA 0.031 55.836 55.803 0.003 0.000 0.895 37 Q CB 1.266 30.004 28.738 -0.000 0.000 1.218 37 Q HN 0.888 nan 8.270 nan 0.000 0.470 38 A N 2.594 125.415 122.820 0.002 0.000 1.997 38 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 38 A C 1.135 178.720 177.584 0.001 0.000 1.172 38 A CA 1.340 53.378 52.037 0.002 0.000 0.645 38 A CB -1.280 17.720 19.000 0.001 0.000 0.813 38 A HN 0.830 nan 8.150 nan 0.000 0.454 39 G N -0.186 108.614 108.800 0.000 0.000 2.178 39 G HA2 0.335 4.295 3.960 -0.000 0.000 0.276 39 G HA3 0.335 4.295 3.960 -0.000 0.000 0.276 39 G C 0.542 175.443 174.900 0.001 0.000 1.038 39 G CA 0.221 45.321 45.100 -0.000 0.000 1.177 39 G HN 1.005 nan 8.290 nan 0.000 0.396 40 A N 3.099 125.920 122.820 0.001 0.000 2.711 40 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 40 A C 0.429 178.014 177.584 0.002 0.000 1.607 40 A CA -0.146 51.892 52.037 0.002 0.000 1.370 40 A CB -0.079 18.922 19.000 0.002 0.000 0.934 40 A HN 0.842 nan 8.150 nan 0.000 0.628 41 V N 0.970 120.885 119.914 0.002 0.000 2.629 41 V HA 0.164 4.284 4.120 -0.000 0.000 0.263 41 V C -1.598 174.498 176.094 0.003 0.000 0.959 41 V CA -0.975 61.326 62.300 0.002 0.000 0.869 41 V CB 1.250 33.074 31.823 0.001 0.000 1.060 41 V HN 0.371 nan 8.190 nan 0.000 0.474 42 P HA -0.375 nan 4.420 nan 0.000 0.229 42 P C 1.604 178.909 177.300 0.008 0.000 1.147 42 P CA 2.761 65.866 63.100 0.008 0.000 0.949 42 P CB 0.162 31.867 31.700 0.009 0.000 0.786 43 A N -0.984 121.840 122.820 0.007 0.000 2.076 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 43 A C 2.185 179.769 177.584 0.000 0.000 1.160 43 A CA 1.465 53.505 52.037 0.006 0.000 0.653 43 A CB -1.192 17.812 19.000 0.006 0.000 0.801 43 A HN 0.280 nan 8.150 nan 0.000 0.455 44 L N -0.740 120.481 121.223 -0.002 0.000 2.808 44 L HA 0.200 4.540 4.340 -0.000 0.000 0.246 44 L C -0.273 176.591 176.870 -0.009 0.000 1.153 44 L CA -0.354 54.481 54.840 -0.009 0.000 0.956 44 L CB 0.011 42.065 42.059 -0.008 0.000 1.270 44 L HN 0.285 nan 8.230 nan 0.000 0.528 45 E N 2.153 122.351 120.200 -0.004 0.000 2.316 45 E HA 0.173 4.523 4.350 -0.000 0.000 0.275 45 E C -0.326 176.270 176.600 -0.006 0.000 1.029 45 E CA -0.364 56.035 56.400 -0.003 0.000 0.871 45 E CB 0.947 30.649 29.700 0.004 0.000 1.022 45 E HN 0.031 nan 8.360 nan 0.000 0.418 46 K N 3.700 124.095 120.400 -0.008 0.000 2.298 46 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 46 K C 0.138 176.739 176.600 0.002 0.000 1.032 46 K CA 0.029 56.309 56.287 -0.011 0.000 0.958 46 K CB 0.938 33.431 32.500 -0.011 0.000 0.978 46 K HN 0.416 nan 8.250 nan 0.000 0.472 47 R N 0.646 121.151 120.500 0.009 0.000 2.888 47 R HA 0.675 5.015 4.340 -0.000 0.000 0.266 47 R C -0.917 175.402 176.300 0.031 0.000 1.020 47 R CA -1.086 55.028 56.100 0.023 0.000 0.963 47 R CB 2.046 32.365 30.300 0.033 0.000 1.197 47 R HN 0.256 nan 8.270 nan 0.000 0.481 48 V N 0.599 120.534 119.914 0.035 0.000 2.851 48 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 48 V C -0.851 175.268 176.094 0.042 0.000 1.129 48 V CA -0.732 61.593 62.300 0.041 0.000 0.932 48 V CB 2.409 34.254 31.823 0.036 0.000 1.024 48 V HN 1.039 nan 8.190 nan 0.000 0.426 49 T N 0.702 115.284 114.554 0.048 0.000 2.916 49 T HA 0.884 5.234 4.350 -0.000 0.000 0.305 49 T C -0.861 173.872 174.700 0.054 0.000 1.119 49 T CA -0.764 61.363 62.100 0.046 0.000 1.008 49 T CB 1.840 70.733 68.868 0.043 0.000 1.129 49 T HN 1.366 nan 8.240 nan 0.000 0.480 50 V N -1.246 118.700 119.914 0.053 0.000 3.007 50 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 50 V C -0.730 175.400 176.094 0.059 0.000 1.120 50 V CA -0.737 61.602 62.300 0.066 0.000 0.980 50 V CB 1.582 33.445 31.823 0.066 0.000 1.033 50 V HN 1.619 nan 8.190 nan 0.000 0.429 51 S N 1.656 117.399 115.700 0.071 0.000 2.535 51 S HA 0.802 5.272 4.470 -0.000 0.000 0.272 51 S C -0.898 173.753 174.600 0.086 0.000 1.149 51 S CA -0.229 58.011 58.200 0.066 0.000 0.888 51 S CB 1.162 64.393 63.200 0.052 0.000 1.110 51 S HN 2.343 nan 8.310 nan 0.000 0.463 52 V N -0.417 119.550 119.914 0.087 0.000 2.444 52 V HA 0.874 4.994 4.120 -0.000 0.000 0.294 52 V C -0.491 175.674 176.094 0.119 0.000 1.022 52 V CA -0.471 61.901 62.300 0.120 0.000 0.850 52 V CB 1.125 33.022 31.823 0.124 0.000 0.992 52 V HN 0.889 nan 8.190 nan 0.000 0.426 53 S N 4.996 120.769 115.700 0.122 0.000 2.442 53 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 53 S C -0.242 174.406 174.600 0.079 0.000 1.131 53 S CA -0.666 57.580 58.200 0.077 0.000 1.092 53 S CB 1.265 64.486 63.200 0.035 0.000 0.998 53 S HN 0.900 nan 8.310 nan 0.000 0.478 54 Q N 1.937 121.753 119.800 0.027 0.000 2.312 54 Q HA 0.324 4.664 4.340 -0.000 0.000 0.236 54 Q C -2.365 173.461 176.000 -0.290 0.000 0.965 54 Q CA -1.912 53.808 55.803 -0.137 0.000 0.894 54 Q CB -0.068 28.663 28.738 -0.012 0.000 1.225 54 Q HN 0.336 nan 8.270 nan 0.000 0.478 55 P HA 0.132 nan 4.420 nan 0.000 0.271 55 P C -1.204 175.986 177.300 -0.184 0.000 1.218 55 P CA 0.292 63.189 63.100 -0.337 0.000 0.780 55 P CB 0.587 32.047 31.700 -0.400 0.000 0.901 56 S N 0.403 116.031 115.700 -0.119 0.000 2.616 56 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 56 S C 0.264 174.831 174.600 -0.055 0.000 1.159 56 S CA -0.690 57.466 58.200 -0.074 0.000 1.000 56 S CB 0.428 63.594 63.200 -0.057 0.000 1.117 56 S HN 0.461 nan 8.310 nan 0.000 0.464 57 R N 0.806 121.280 120.500 -0.043 0.000 4.681 57 R HA 0.305 4.645 4.340 -0.000 0.000 0.131 57 R C 0.915 177.199 176.300 -0.026 0.000 0.234 57 R CA 2.537 58.619 56.100 -0.030 0.000 0.874 57 R CB -2.286 28.001 30.300 -0.022 0.000 1.029 57 R HN 2.456 nan 8.270 nan 0.000 0.297 58 N N -2.915 115.768 118.700 -0.029 0.000 2.464 58 N HA 0.272 5.012 4.740 -0.000 0.000 0.310 58 N C 0.691 176.184 175.510 -0.028 0.000 1.543 58 N CA 0.968 54.004 53.050 -0.024 0.000 3.028 58 N CB -0.519 37.954 38.487 -0.023 0.000 1.702 58 N HN 1.674 nan 8.380 nan 0.000 1.141 59 R N 0.375 120.850 120.500 -0.040 0.000 2.513 59 R HA 0.875 5.215 4.340 -0.000 0.000 0.301 59 R C 0.190 176.449 176.300 -0.069 0.000 0.968 59 R CA 0.447 56.518 56.100 -0.049 0.000 0.872 59 R CB 0.385 30.652 30.300 -0.055 0.000 1.177 59 R HN 1.404 nan 8.270 nan 0.000 0.444 60 K N 1.597 121.962 120.400 -0.058 0.000 2.514 60 K HA 0.317 4.637 4.320 -0.000 0.000 0.207 60 K C -0.072 176.479 176.600 -0.083 0.000 1.035 60 K CA 0.082 56.328 56.287 -0.068 0.000 1.113 60 K CB -0.078 32.408 32.500 -0.023 0.000 0.846 60 K HN 0.713 nan 8.250 nan 0.000 0.491 61 N N -1.008 117.630 118.700 -0.104 0.000 2.571 61 N HA 0.455 5.195 4.740 -0.000 0.000 0.273 61 N C -1.461 173.968 175.510 -0.135 0.000 1.340 61 N CA -0.582 52.430 53.050 -0.063 0.000 0.789 61 N CB 1.151 39.656 38.487 0.030 0.000 1.514 61 N HN 0.186 nan 8.380 nan 0.000 0.499 62 Y N 0.723 121.064 120.300 0.067 0.000 2.310 62 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 62 Y C 0.508 176.436 175.900 0.047 0.000 1.151 62 Y CA 0.052 58.200 58.100 0.080 0.000 1.195 62 Y CB 1.134 39.683 38.460 0.148 0.000 1.210 62 Y HN 0.036 nan 8.280 nan 0.000 0.483 63 K N 2.674 123.181 120.400 0.178 0.000 2.535 63 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 63 K C -1.640 175.043 176.600 0.138 0.000 0.953 63 K CA -0.627 55.716 56.287 0.094 0.000 0.863 63 K CB 1.823 34.345 32.500 0.035 0.000 1.111 63 K HN 0.356 nan 8.250 nan 0.000 0.431 64 V N 3.733 123.756 119.914 0.181 0.000 2.370 64 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 64 V C -0.225 176.022 176.094 0.257 0.000 1.029 64 V CA -0.576 61.867 62.300 0.239 0.000 0.870 64 V CB 1.269 33.269 31.823 0.296 0.000 0.984 64 V HN 0.705 nan 8.190 nan 0.000 0.451 65 Q N 3.962 123.860 119.800 0.163 0.000 2.340 65 Q HA 0.718 5.058 4.340 -0.000 0.000 0.268 65 Q C -1.813 174.253 176.000 0.110 0.000 1.031 65 Q CA -0.454 55.412 55.803 0.105 0.000 0.804 65 Q CB 2.302 31.067 28.738 0.045 0.000 1.286 65 Q HN 0.572 nan 8.270 nan 0.000 0.448 66 V N 3.953 123.929 119.914 0.103 0.000 2.540 66 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 66 V C -0.711 175.419 176.094 0.059 0.000 1.035 66 V CA -0.723 61.637 62.300 0.099 0.000 0.873 66 V CB 1.985 33.895 31.823 0.146 0.000 0.992 66 V HN 0.745 nan 8.190 nan 0.000 0.428 67 K N 4.593 125.028 120.400 0.058 0.000 2.426 67 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 67 K C -1.504 175.139 176.600 0.071 0.000 0.941 67 K CA -0.780 55.543 56.287 0.059 0.000 0.808 67 K CB 2.991 35.523 32.500 0.052 0.000 1.265 67 K HN 0.513 nan 8.250 nan 0.000 0.432 68 I N 2.190 122.811 120.570 0.086 0.000 2.569 68 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 68 I C -1.773 174.401 176.117 0.094 0.000 1.088 68 I CA -0.299 61.044 61.300 0.073 0.000 1.047 68 I CB 2.043 40.072 38.000 0.049 0.000 1.237 68 I HN 0.783 nan 8.210 nan 0.000 0.421 69 Q N 6.957 126.794 119.800 0.062 0.000 2.321 69 Q HA 0.503 4.843 4.340 -0.000 0.000 0.270 69 Q C -1.874 174.072 176.000 -0.090 0.000 1.032 69 Q CA -0.574 55.221 55.803 -0.013 0.000 0.784 69 Q CB 1.731 30.534 28.738 0.108 0.000 1.264 69 Q HN 0.783 nan 8.270 nan 0.000 0.448 70 N N 5.714 124.306 118.700 -0.180 0.000 2.531 70 N HA 0.407 5.147 4.740 -0.000 0.000 0.268 70 N C -2.747 172.665 175.510 -0.164 0.000 1.023 70 N CA -1.358 51.615 53.050 -0.128 0.000 0.896 70 N CB 1.967 40.402 38.487 -0.088 0.000 1.233 70 N HN 0.429 nan 8.380 nan 0.000 0.512 71 P HA 0.160 nan 4.420 nan 0.000 0.286 71 P C -0.809 176.449 177.300 -0.071 0.000 1.261 71 P CA -0.264 62.772 63.100 -0.107 0.000 0.821 71 P CB 1.343 33.001 31.700 -0.070 0.000 1.013 72 T N -1.149 113.368 114.554 -0.062 0.000 2.829 72 T HA 0.751 5.101 4.350 -0.000 0.000 0.280 72 T C -0.512 174.169 174.700 -0.031 0.000 0.999 72 T CA -0.884 61.190 62.100 -0.042 0.000 0.983 72 T CB 1.396 70.239 68.868 -0.041 0.000 0.968 72 T HN 0.471 nan 8.240 nan 0.000 0.446 73 A N 1.704 124.511 122.820 -0.022 0.000 2.343 73 A HA 0.615 4.935 4.320 -0.000 0.000 0.316 73 A C 0.370 177.947 177.584 -0.012 0.000 1.104 73 A CA -0.942 51.086 52.037 -0.016 0.000 0.768 73 A CB 0.648 19.640 19.000 -0.013 0.000 1.213 73 A HN 1.274 nan 8.150 nan 0.000 0.456 74 C N 4.189 123.483 119.300 -0.010 0.000 2.619 74 C HA 0.372 4.832 4.460 -0.000 0.000 0.389 74 C C 1.961 176.947 174.990 -0.006 0.000 1.314 74 C CA 0.481 59.494 59.018 -0.008 0.000 1.678 74 C CB -1.509 26.228 27.740 -0.006 0.000 2.398 74 C HN 0.980 nan 8.230 nan 0.000 0.582 75 T N 3.170 117.721 114.554 -0.006 0.000 2.788 75 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 75 T C 0.743 175.441 174.700 -0.004 0.000 1.044 75 T CA 1.286 63.383 62.100 -0.005 0.000 1.139 75 T CB -0.091 68.774 68.868 -0.005 0.000 0.867 75 T HN 1.536 nan 8.240 nan 0.000 0.454 76 A N 0.737 123.555 122.820 -0.004 0.000 3.158 76 A HA 0.650 4.970 4.320 -0.000 0.000 0.302 76 A C 0.098 177.681 177.584 -0.003 0.000 1.162 76 A CA -0.149 51.886 52.037 -0.003 0.000 0.824 76 A CB -0.428 18.571 19.000 -0.002 0.000 1.322 76 A HN 0.561 nan 8.150 nan 0.000 0.510 77 N N 0.943 119.641 118.700 -0.002 0.000 3.245 77 N HA 0.472 5.212 4.740 -0.000 0.000 0.296 77 N C 1.148 176.657 175.510 -0.001 0.000 1.254 77 N CA 0.358 53.407 53.050 -0.002 0.000 1.190 77 N CB -0.060 38.426 38.487 -0.002 0.000 1.460 77 N HN 2.221 nan 8.380 nan 0.000 0.538 78 G N -0.576 108.224 108.800 -0.001 0.000 2.338 78 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.296 78 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.296 78 G C 0.342 175.241 174.900 -0.001 0.000 1.040 78 G CA 0.945 46.044 45.100 -0.001 0.000 1.004 78 G HN 1.333 nan 8.290 nan 0.000 0.509 79 S N -2.409 113.291 115.700 -0.001 0.000 2.998 79 S HA 0.628 5.098 4.470 -0.000 0.000 0.321 79 S C 1.653 176.253 174.600 -0.001 0.000 1.171 79 S CA 0.702 58.901 58.200 -0.001 0.000 0.882 79 S CB 0.545 63.744 63.200 -0.000 0.000 1.301 79 S HN 1.227 nan 8.310 nan 0.000 0.629 80 C N -0.246 119.054 119.300 -0.001 0.000 2.689 80 C HA 0.592 5.052 4.460 -0.000 0.000 0.336 80 C C 0.156 175.145 174.990 -0.001 0.000 1.304 80 C CA -0.181 58.837 59.018 -0.001 0.000 1.860 80 C CB -1.048 26.692 27.740 -0.000 0.000 2.405 80 C HN 0.630 nan 8.230 nan 0.000 0.557 81 D N 1.858 122.258 120.400 -0.001 0.000 2.780 81 D HA 0.507 5.147 4.640 -0.000 0.000 0.242 81 D C -2.496 173.803 176.300 -0.001 0.000 1.135 81 D CA -0.964 53.036 54.000 -0.001 0.000 0.859 81 D CB 1.965 42.765 40.800 -0.000 0.000 1.530 81 D HN 0.202 nan 8.370 nan 0.000 0.493 82 P HA 0.142 nan 4.420 nan 0.000 0.268 82 P C -0.773 176.526 177.300 -0.003 0.000 1.208 82 P CA -0.278 62.821 63.100 -0.003 0.000 0.777 82 P CB 0.678 32.376 31.700 -0.004 0.000 0.875 83 S N 0.049 115.747 115.700 -0.003 0.000 2.564 83 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 83 S C -0.370 174.227 174.600 -0.005 0.000 1.124 83 S CA -0.935 57.263 58.200 -0.002 0.000 0.869 83 S CB 0.938 64.137 63.200 -0.000 0.000 1.105 83 S HN 0.197 nan 8.310 nan 0.000 0.472 84 V N 2.565 122.476 119.914 -0.005 0.000 2.655 84 V HA 0.202 4.322 4.120 -0.000 0.000 0.300 84 V C 0.986 177.076 176.094 -0.008 0.000 1.044 84 V CA 0.394 62.688 62.300 -0.009 0.000 1.095 84 V CB 0.640 32.458 31.823 -0.007 0.000 0.952 84 V HN 1.159 nan 8.190 nan 0.000 0.485 85 T N 4.312 118.858 114.554 -0.013 0.000 3.085 85 T HA 0.246 4.596 4.350 -0.000 0.000 0.241 85 T C 0.710 175.403 174.700 -0.013 0.000 0.988 85 T CA 0.268 62.361 62.100 -0.010 0.000 1.117 85 T CB 0.274 69.135 68.868 -0.011 0.000 0.978 85 T HN 0.551 nan 8.240 nan 0.000 0.454 86 R N 0.354 120.838 120.500 -0.027 0.000 2.888 86 R HA 0.657 4.997 4.340 -0.000 0.000 0.264 86 R C -1.163 175.088 176.300 -0.082 0.000 1.045 86 R CA -0.838 55.239 56.100 -0.039 0.000 0.962 86 R CB 1.464 31.740 30.300 -0.040 0.000 1.210 86 R HN 0.028 nan 8.270 nan 0.000 0.479 87 Q N 0.159 119.882 119.800 -0.129 0.000 2.359 87 Q HA 0.596 4.936 4.340 -0.000 0.000 0.274 87 Q C -1.554 174.187 176.000 -0.433 0.000 1.074 87 Q CA -0.705 54.905 55.803 -0.321 0.000 0.810 87 Q CB 2.761 31.289 28.738 -0.349 0.000 1.342 87 Q HN 0.746 nan 8.270 nan 0.000 0.427 88 A N 2.555 125.056 122.820 -0.532 0.000 2.343 88 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 88 A C -1.641 175.653 177.584 -0.482 0.000 1.104 88 A CA -0.359 51.464 52.037 -0.357 0.000 0.768 88 A CB 0.753 19.649 19.000 -0.172 0.000 1.213 88 A HN 0.587 nan 8.150 nan 0.000 0.456 89 Y N 0.217 120.515 120.300 -0.003 0.000 2.545 89 Y HA 0.715 5.265 4.550 -0.000 0.000 0.348 89 Y C 0.290 176.186 175.900 -0.006 0.000 1.002 89 Y CA -0.589 57.508 58.100 -0.004 0.000 1.039 89 Y CB 2.577 41.034 38.460 -0.006 0.000 1.271 89 Y HN 0.919 nan 8.280 nan 0.000 0.467 90 A N 1.787 124.709 122.820 0.171 0.000 2.402 90 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 90 A C -1.971 175.652 177.584 0.064 0.000 1.051 90 A CA -0.573 51.514 52.037 0.085 0.000 0.716 90 A CB 1.163 20.195 19.000 0.053 0.000 1.223 90 A HN 0.623 nan 8.150 nan 0.000 0.425 91 D N 1.996 122.410 120.400 0.023 0.000 2.391 91 D HA 0.594 5.234 4.640 -0.000 0.000 0.245 91 D C -1.150 175.116 176.300 -0.057 0.000 1.069 91 D CA 0.003 53.997 54.000 -0.010 0.000 0.831 91 D CB 1.986 42.769 40.800 -0.029 0.000 1.204 91 D HN 0.251 nan 8.370 nan 0.000 0.503 92 V N 2.540 122.408 119.914 -0.077 0.000 2.735 92 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 92 V C -0.082 175.867 176.094 -0.242 0.000 1.061 92 V CA -0.714 61.470 62.300 -0.194 0.000 0.913 92 V CB 2.058 33.776 31.823 -0.175 0.000 1.005 92 V HN 0.760 nan 8.190 nan 0.000 0.428 93 T N 0.627 114.926 114.554 -0.426 0.000 3.032 93 T HA 0.772 5.122 4.350 -0.000 0.000 0.312 93 T C -1.183 173.184 174.700 -0.554 0.000 1.078 93 T CA -0.458 61.442 62.100 -0.332 0.000 1.028 93 T CB 1.300 70.062 68.868 -0.177 0.000 1.091 93 T HN 0.185 nan 8.240 nan 0.000 0.457 94 F N 1.100 120.948 119.950 -0.170 0.000 2.508 94 F HA 0.749 5.276 4.527 -0.000 0.000 0.325 94 F C 0.711 176.171 175.800 -0.565 0.000 1.090 94 F CA -0.837 56.922 58.000 -0.402 0.000 0.945 94 F CB 2.423 41.170 39.000 -0.422 0.000 1.156 94 F HN 0.669 nan 8.300 nan 0.000 0.463 95 S N 2.893 118.256 115.700 -0.561 0.000 2.519 95 S HA 0.801 5.271 4.470 -0.000 0.000 0.309 95 S C -1.506 172.793 174.600 -0.501 0.000 1.100 95 S CA -0.368 57.603 58.200 -0.382 0.000 1.059 95 S CB 0.204 63.312 63.200 -0.153 0.000 1.008 95 S HN 0.374 nan 8.310 nan 0.000 0.478 96 F N 1.635 121.694 119.950 0.181 0.000 2.578 96 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 96 F C 0.742 176.670 175.800 0.213 0.000 1.094 96 F CA -0.761 57.340 58.000 0.170 0.000 0.923 96 F CB 1.745 40.824 39.000 0.132 0.000 1.230 96 F HN 0.363 nan 8.300 nan 0.000 0.450 97 T N 0.765 115.546 114.554 0.378 0.000 2.816 97 T HA 0.105 4.455 4.350 -0.000 0.000 0.282 97 T C 1.134 176.001 174.700 0.279 0.000 0.993 97 T CA -0.601 61.666 62.100 0.279 0.000 0.994 97 T CB 0.862 69.876 68.868 0.243 0.000 1.025 97 T HN 0.582 nan 8.240 nan 0.000 0.529 98 Q N -0.447 119.446 119.800 0.155 0.000 2.368 98 Q HA -0.108 4.232 4.340 -0.000 0.000 0.210 98 Q C 0.382 176.207 176.000 -0.292 0.000 0.982 98 Q CA 1.496 57.282 55.803 -0.028 0.000 0.884 98 Q CB -0.108 28.451 28.738 -0.298 0.000 0.933 98 Q HN 0.679 nan 8.270 nan 0.000 0.460 99 Y N -0.859 119.507 120.300 0.111 0.000 2.636 99 Y HA 0.205 4.755 4.550 -0.000 0.000 0.260 99 Y C 0.388 176.305 175.900 0.028 0.000 1.177 99 Y CA -0.466 57.667 58.100 0.055 0.000 1.209 99 Y CB 0.789 39.274 38.460 0.043 0.000 1.166 99 Y HN -0.197 nan 8.280 nan 0.000 0.531 100 S N 1.347 117.121 115.700 0.123 0.000 2.525 100 S HA 0.088 4.558 4.470 -0.000 0.000 0.285 100 S C 0.745 175.314 174.600 -0.051 0.000 1.283 100 S CA -0.092 58.126 58.200 0.031 0.000 1.072 100 S CB 0.199 63.389 63.200 -0.018 0.000 0.867 100 S HN 0.474 nan 8.310 nan 0.000 0.492 101 T N -0.051 114.469 114.554 -0.057 0.000 2.882 101 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 101 T C 1.143 175.764 174.700 -0.132 0.000 1.014 101 T CA -0.802 61.257 62.100 -0.069 0.000 1.049 101 T CB 0.846 69.691 68.868 -0.039 0.000 1.001 101 T HN 0.598 nan 8.240 nan 0.000 0.525 102 D N 0.971 121.306 120.400 -0.109 0.000 2.160 102 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 102 D C 1.580 177.809 176.300 -0.119 0.000 1.003 102 D CA 2.148 56.075 54.000 -0.121 0.000 0.846 102 D CB 0.019 40.771 40.800 -0.079 0.000 0.949 102 D HN 0.841 nan 8.370 nan 0.000 0.446 103 E N 0.141 120.298 120.200 -0.073 0.000 2.072 103 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 103 E C 2.280 178.866 176.600 -0.023 0.000 0.982 103 E CA 0.591 56.972 56.400 -0.032 0.000 0.803 103 E CB -0.051 29.649 29.700 -0.000 0.000 0.755 103 E HN 0.420 nan 8.360 nan 0.000 0.453 104 E N 0.768 120.926 120.200 -0.069 0.000 2.086 104 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 104 E C 2.143 178.687 176.600 -0.093 0.000 1.012 104 E CA 1.358 57.714 56.400 -0.075 0.000 0.812 104 E CB -0.035 29.611 29.700 -0.090 0.000 0.743 104 E HN 0.161 nan 8.360 nan 0.000 0.453 105 R N 0.147 120.455 120.500 -0.319 0.000 2.070 105 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 105 R C 2.494 178.687 176.300 -0.178 0.000 1.138 105 R CA 1.104 56.875 56.100 -0.548 0.000 0.936 105 R CB -0.518 29.235 30.300 -0.911 0.000 0.839 105 R HN 0.136 nan 8.270 nan 0.000 0.429 106 A N 1.252 123.991 122.820 -0.135 0.000 1.915 106 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 106 A C 2.018 179.618 177.584 0.026 0.000 1.198 106 A CA 1.777 53.778 52.037 -0.059 0.000 0.647 106 A CB -0.887 18.087 19.000 -0.044 0.000 0.825 106 A HN 0.397 nan 8.150 nan 0.000 0.456 107 F N 0.603 120.523 119.950 -0.050 0.000 2.025 107 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 107 F C 2.384 178.208 175.800 0.040 0.000 1.132 107 F CA 2.307 60.305 58.000 -0.003 0.000 1.191 107 F CB -0.632 38.370 39.000 0.003 0.000 0.963 107 F HN 0.047 nan 8.300 nan 0.000 0.481 108 V N 1.385 121.548 119.914 0.415 0.000 2.250 108 V HA -0.394 3.726 4.120 -0.000 0.000 0.250 108 V C 2.677 178.913 176.094 0.236 0.000 1.060 108 V CA 2.406 64.932 62.300 0.377 0.000 1.030 108 V CB -0.886 31.224 31.823 0.479 0.000 0.643 108 V HN 0.365 nan 8.190 nan 0.000 0.445 109 R N 0.449 121.027 120.500 0.130 0.000 2.103 109 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 109 R C 2.547 178.867 176.300 0.034 0.000 1.132 109 R CA 2.792 58.924 56.100 0.053 0.000 0.925 109 R CB -1.065 29.180 30.300 -0.093 0.000 0.842 109 R HN 0.738 nan 8.270 nan 0.000 0.430 110 T N -1.193 113.332 114.554 -0.048 0.000 2.803 110 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 110 T C 1.817 176.442 174.700 -0.124 0.000 1.052 110 T CA 1.667 63.708 62.100 -0.098 0.000 1.136 110 T CB -0.325 68.448 68.868 -0.158 0.000 0.864 110 T HN 0.492 nan 8.240 nan 0.000 0.467 111 E N 0.589 120.690 120.200 -0.165 0.000 2.031 111 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 111 E C 2.187 178.782 176.600 -0.008 0.000 0.994 111 E CA 1.048 57.365 56.400 -0.139 0.000 0.800 111 E CB -0.257 29.390 29.700 -0.089 0.000 0.752 111 E HN 0.404 nan 8.360 nan 0.000 0.447 112 L N 1.183 122.448 121.223 0.069 0.000 2.013 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 112 L C 2.282 179.186 176.870 0.057 0.000 1.073 112 L CA 2.369 57.265 54.840 0.094 0.000 0.753 112 L CB -0.924 41.242 42.059 0.180 0.000 0.890 112 L HN 0.230 nan 8.230 nan 0.000 0.432 113 A N -0.326 122.522 122.820 0.046 0.000 1.841 113 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 113 A C 2.493 180.080 177.584 0.005 0.000 1.199 113 A CA 2.538 54.590 52.037 0.025 0.000 0.621 113 A CB -1.504 17.502 19.000 0.010 0.000 0.835 113 A HN 0.619 nan 8.150 nan 0.000 0.445 114 A N -0.643 122.166 122.820 -0.018 0.000 1.917 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 114 A C 2.239 179.819 177.584 -0.007 0.000 1.182 114 A CA 1.710 53.733 52.037 -0.023 0.000 0.633 114 A CB -0.716 18.254 19.000 -0.050 0.000 0.819 114 A HN 0.519 nan 8.150 nan 0.000 0.448 115 L N -0.656 120.568 121.223 0.002 0.000 2.012 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 115 L C 2.392 179.271 176.870 0.014 0.000 1.073 115 L CA 1.338 56.186 54.840 0.013 0.000 0.748 115 L CB -0.391 41.683 42.059 0.025 0.000 0.891 115 L HN 0.424 nan 8.230 nan 0.000 0.431 116 L N -0.804 120.430 121.223 0.017 0.000 2.447 116 L HA -0.180 4.160 4.340 -0.000 0.000 0.225 116 L C 2.347 179.224 176.870 0.012 0.000 1.148 116 L CA 0.755 55.605 54.840 0.017 0.000 0.808 116 L CB -0.587 41.485 42.059 0.022 0.000 0.928 116 L HN 0.269 nan 8.230 nan 0.000 0.448 117 A N -0.732 122.092 122.820 0.008 0.000 2.169 117 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 117 A C 1.323 178.910 177.584 0.005 0.000 1.168 117 A CA 0.255 52.295 52.037 0.005 0.000 0.813 117 A CB -0.054 18.947 19.000 0.001 0.000 0.861 117 A HN 0.376 nan 8.150 nan 0.000 0.481 118 S N 1.002 116.706 115.700 0.007 0.000 2.549 118 S HA 0.157 4.627 4.470 -0.000 0.000 0.286 118 S C -1.028 173.578 174.600 0.010 0.000 1.314 118 S CA -0.340 57.865 58.200 0.008 0.000 1.062 118 S CB 0.673 63.880 63.200 0.010 0.000 0.865 118 S HN 0.277 nan 8.310 nan 0.000 0.498 119 P HA -0.170 nan 4.420 nan 0.000 0.218 119 P C 1.761 179.070 177.300 0.014 0.000 1.148 119 P CA 0.572 63.679 63.100 0.011 0.000 0.822 119 P CB -0.062 31.644 31.700 0.010 0.000 0.784 120 L N -0.264 120.968 121.223 0.015 0.000 2.012 120 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 120 L C 2.391 179.272 176.870 0.019 0.000 1.073 120 L CA 1.920 56.771 54.840 0.018 0.000 0.748 120 L CB -1.310 40.760 42.059 0.018 0.000 0.891 120 L HN -0.029 nan 8.230 nan 0.000 0.431 121 L N 0.009 121.242 121.223 0.017 0.000 2.109 121 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 121 L C 2.750 179.629 176.870 0.015 0.000 1.086 121 L CA 1.217 56.067 54.840 0.016 0.000 0.760 121 L CB -0.345 41.723 42.059 0.016 0.000 0.910 121 L HN 0.389 nan 8.230 nan 0.000 0.437 122 I N -2.246 118.332 120.570 0.013 0.000 2.226 122 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 122 I C 2.079 178.203 176.117 0.012 0.000 1.100 122 I CA 1.915 63.221 61.300 0.011 0.000 1.374 122 I CB -0.463 37.543 38.000 0.010 0.000 1.057 122 I HN 0.149 nan 8.210 nan 0.000 0.413 123 D N 1.375 121.783 120.400 0.015 0.000 2.117 123 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 123 D C 2.245 178.555 176.300 0.017 0.000 0.982 123 D CA 1.705 55.715 54.000 0.016 0.000 0.828 123 D CB 0.060 40.872 40.800 0.020 0.000 0.967 123 D HN 0.476 nan 8.370 nan 0.000 0.464 124 A N 0.244 123.075 122.820 0.019 0.000 1.865 124 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 124 A C 2.438 180.030 177.584 0.014 0.000 1.191 124 A CA 1.515 53.563 52.037 0.019 0.000 0.623 124 A CB -0.783 18.229 19.000 0.020 0.000 0.826 124 A HN 0.344 nan 8.150 nan 0.000 0.444 125 I N -0.719 119.858 120.570 0.013 0.000 2.206 125 I HA -0.153 4.017 4.170 -0.000 0.000 0.239 125 I C 2.030 178.152 176.117 0.008 0.000 1.078 125 I CA 1.427 62.733 61.300 0.011 0.000 1.367 125 I CB -0.665 37.341 38.000 0.011 0.000 1.078 125 I HN 0.200 nan 8.210 nan 0.000 0.413 126 D N 0.504 120.909 120.400 0.008 0.000 2.133 126 D HA -0.235 4.404 4.640 -0.000 0.000 0.195 126 D C 1.667 177.970 176.300 0.005 0.000 0.997 126 D CA 1.464 55.467 54.000 0.005 0.000 0.840 126 D CB -0.103 40.700 40.800 0.005 0.000 0.947 126 D HN 0.290 nan 8.370 nan 0.000 0.452 127 Q N -0.745 119.059 119.800 0.006 0.000 2.141 127 Q HA 0.254 4.594 4.340 -0.000 0.000 0.248 127 Q C -0.508 175.495 176.000 0.006 0.000 0.834 127 Q CA -0.278 55.528 55.803 0.005 0.000 1.096 127 Q CB 0.481 29.223 28.738 0.006 0.000 1.189 127 Q HN -0.025 nan 8.270 nan 0.000 0.471 128 L N 0.952 122.179 121.223 0.007 0.000 3.936 128 L HA -0.293 4.047 4.340 -0.000 0.000 0.453 128 L C -0.902 175.972 176.870 0.007 0.000 1.158 128 L CA 0.993 55.837 54.840 0.007 0.000 0.831 128 L CB -1.665 40.397 42.059 0.004 0.000 1.746 128 L HN 0.367 nan 8.230 nan 0.000 0.912 129 N N 1.524 120.231 118.700 0.011 0.000 2.457 129 N HA 0.374 5.114 4.740 -0.000 0.000 0.250 129 N C -2.123 173.403 175.510 0.026 0.000 0.982 129 N CA -1.411 51.648 53.050 0.015 0.000 0.941 129 N CB 1.285 39.784 38.487 0.019 0.000 1.120 129 N HN 0.139 nan 8.380 nan 0.000 0.505 130 P HA 0.050 nan 4.420 nan 0.000 0.269 130 P C -0.636 176.712 177.300 0.079 0.000 1.209 130 P CA -0.386 62.740 63.100 0.043 0.000 0.776 130 P CB 0.722 32.441 31.700 0.033 0.000 0.876 131 A N 3.022 125.890 122.820 0.081 0.000 2.520 131 A HA 0.363 4.683 4.320 -0.000 0.000 0.245 131 A C -0.439 177.251 177.584 0.176 0.000 1.072 131 A CA 0.554 52.648 52.037 0.094 0.000 0.761 131 A CB -0.685 18.349 19.000 0.057 0.000 1.004 131 A HN 0.698 nan 8.150 nan 0.000 0.499 132 Y N 0.000 120.303 120.300 0.005 0.000 2.660 132 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 132 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 132 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 132 Y HN 0.000 nan 8.280 nan 0.000 0.758