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 1p6a_1_B DATA FIRST_RESID 23 DATA SEQUENCE GITTPEEMIE KAKGETAYLP cKFTLSPEDQ GPLDIEWLIS PADNQKVDQV DATA SEQUENCE IILYSGDKIY DDYYPDLKGR VHFTSNDLKS GDASINVTNL QLSDIGTYQc DATA SEQUENCE KVKKAPGVAN KKIHLVVLVK PSGA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 23 G C 0.000 174.979 174.900 0.132 0.000 0.946 23 G CA 0.000 45.150 45.100 0.083 0.000 0.502 24 I N 0.982 121.609 120.570 0.096 0.000 2.575 24 I HA 0.194 4.364 4.170 0.000 0.000 0.285 24 I C 1.999 178.164 176.117 0.080 0.000 1.085 24 I CA 0.264 61.633 61.300 0.114 0.000 1.403 24 I CB 1.693 39.728 38.000 0.058 0.000 1.409 24 I HN 0.700 nan 8.210 nan 0.000 0.557 25 T N -0.584 114.020 114.554 0.082 0.000 3.129 25 T HA 0.046 4.396 4.350 0.000 0.000 0.251 25 T C 0.550 175.279 174.700 0.049 0.000 1.117 25 T CA -0.004 62.130 62.100 0.056 0.000 1.034 25 T CB -0.493 68.404 68.868 0.048 0.000 0.968 25 T HN 0.737 nan 8.240 nan 0.000 0.526 26 T N 0.914 115.500 114.554 0.052 0.000 2.861 26 T HA 0.671 5.021 4.350 0.000 0.000 0.287 26 T C -3.092 171.630 174.700 0.036 0.000 1.003 26 T CA -1.846 60.282 62.100 0.046 0.000 0.977 26 T CB 2.433 71.334 68.868 0.055 0.000 0.996 26 T HN -0.037 nan 8.240 nan 0.000 0.448 27 P HA 0.282 nan 4.420 nan 0.000 0.279 27 P C -0.385 176.938 177.300 0.037 0.000 1.276 27 P CA -0.581 62.536 63.100 0.028 0.000 0.801 27 P CB 0.744 32.458 31.700 0.023 0.000 1.127 28 E N 0.346 120.570 120.200 0.040 0.000 2.498 28 E HA -0.018 4.332 4.350 0.000 0.000 0.252 28 E C 0.087 176.728 176.600 0.068 0.000 1.025 28 E CA 0.128 56.568 56.400 0.068 0.000 0.938 28 E CB 0.119 29.866 29.700 0.079 0.000 0.947 28 E HN 0.361 nan 8.360 nan 0.000 0.478 29 E N 4.115 124.370 120.200 0.091 0.000 2.355 29 E HA 0.457 4.807 4.350 0.000 0.000 0.261 29 E C -0.804 175.859 176.600 0.106 0.000 0.943 29 E CA -1.090 55.353 56.400 0.072 0.000 0.806 29 E CB 1.422 31.156 29.700 0.056 0.000 1.286 29 E HN 0.387 nan 8.360 nan 0.000 0.424 30 M N 2.183 121.821 119.600 0.063 0.000 2.142 30 M HA 0.415 4.895 4.480 0.000 0.000 0.299 30 M C -1.909 174.423 176.300 0.053 0.000 0.960 30 M CA -0.608 54.737 55.300 0.075 0.000 0.920 30 M CB 1.036 33.648 32.600 0.021 0.000 1.541 30 M HN 0.581 nan 8.290 nan 0.000 0.429 31 I N 3.942 124.543 120.570 0.052 0.000 2.312 31 I HA 0.299 4.469 4.170 0.000 0.000 0.290 31 I C -0.258 175.872 176.117 0.022 0.000 1.008 31 I CA -0.332 60.982 61.300 0.024 0.000 1.226 31 I CB 1.507 39.503 38.000 -0.006 0.000 1.371 31 I HN 0.670 nan 8.210 nan 0.000 0.468 32 E N 7.919 128.131 120.200 0.021 0.000 2.092 32 E HA 0.397 4.747 4.350 0.000 0.000 0.271 32 E C -1.028 175.580 176.600 0.014 0.000 0.919 32 E CA -0.535 55.878 56.400 0.021 0.000 0.760 32 E CB 0.988 30.701 29.700 0.021 0.000 1.106 32 E HN 0.493 nan 8.360 nan 0.000 0.408 33 K N 1.421 121.827 120.400 0.010 0.000 2.349 33 K HA 0.743 5.063 4.320 0.000 0.000 0.243 33 K C -1.054 175.552 176.600 0.010 0.000 1.058 33 K CA -1.090 55.201 56.287 0.007 0.000 0.871 33 K CB 1.931 34.430 32.500 -0.002 0.000 1.337 33 K HN 0.398 nan 8.250 nan 0.000 0.469 34 A N 0.977 123.803 122.820 0.009 0.000 2.337 34 A HA 0.364 4.684 4.320 0.000 0.000 0.331 34 A C -0.603 176.988 177.584 0.012 0.000 1.137 34 A CA -0.603 51.441 52.037 0.011 0.000 0.807 34 A CB 0.903 19.909 19.000 0.010 0.000 1.250 34 A HN 0.696 nan 8.150 nan 0.000 0.468 35 K N 0.410 120.819 120.400 0.015 0.000 2.550 35 K HA 0.235 4.555 4.320 0.000 0.000 0.280 35 K C 1.276 177.883 176.600 0.013 0.000 0.987 35 K CA 1.690 57.987 56.287 0.016 0.000 1.048 35 K CB -0.106 32.404 32.500 0.017 0.000 0.879 35 K HN 1.748 nan 8.250 nan 0.000 0.491 36 G N 2.776 111.584 108.800 0.014 0.000 2.383 36 G HA2 -0.290 3.670 3.960 0.000 0.000 0.229 36 G HA3 -0.290 3.670 3.960 0.000 0.000 0.229 36 G C -0.058 174.848 174.900 0.009 0.000 1.089 36 G CA 0.307 45.414 45.100 0.012 0.000 0.640 36 G HN 0.713 nan 8.290 nan 0.000 0.510 37 E N 0.680 120.884 120.200 0.007 0.000 2.435 37 E HA 0.463 4.813 4.350 0.000 0.000 0.256 37 E C -0.163 176.439 176.600 0.004 0.000 1.245 37 E CA 0.618 57.021 56.400 0.005 0.000 0.989 37 E CB 0.287 29.989 29.700 0.004 0.000 0.983 37 E HN 0.195 nan 8.360 nan 0.000 0.480 38 T N 0.372 114.928 114.554 0.004 0.000 2.823 38 T HA 0.502 4.852 4.350 0.000 0.000 0.279 38 T C -0.746 173.955 174.700 0.003 0.000 0.998 38 T CA -0.678 61.424 62.100 0.003 0.000 0.994 38 T CB 1.438 70.312 68.868 0.011 0.000 0.960 38 T HN 0.504 nan 8.240 nan 0.000 0.448 39 A N 2.676 125.481 122.820 -0.024 0.000 2.292 39 A HA 0.627 4.947 4.320 0.000 0.000 0.319 39 A C -1.247 176.327 177.584 -0.016 0.000 1.206 39 A CA -0.575 51.437 52.037 -0.042 0.000 0.835 39 A CB 0.368 19.289 19.000 -0.133 0.000 1.164 39 A HN 0.849 nan 8.150 nan 0.000 0.505 40 Y N 3.801 124.043 120.300 -0.096 0.000 2.417 40 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 40 Y C -1.232 174.620 175.900 -0.081 0.000 0.961 40 Y CA -1.285 56.763 58.100 -0.086 0.000 1.215 40 Y CB 0.728 39.163 38.460 -0.042 0.000 1.120 40 Y HN 0.446 nan 8.280 nan 0.000 0.499 41 L N 9.922 130.798 121.223 -0.579 0.000 2.268 41 L HA 0.442 4.782 4.340 0.000 0.000 0.289 41 L C -2.301 174.252 176.870 -0.529 0.000 1.064 41 L CA -2.234 52.328 54.840 -0.462 0.000 0.824 41 L CB 0.592 42.390 42.059 -0.435 0.000 1.202 41 L HN 0.553 nan 8.230 nan 0.000 0.433 42 P HA 0.190 nan 4.420 nan 0.000 0.276 42 P C -0.503 176.851 177.300 0.091 0.000 1.230 42 P CA -0.386 62.573 63.100 -0.234 0.000 0.776 42 P CB 0.863 32.515 31.700 -0.081 0.000 0.888 43 c N 4.353 123.056 118.600 0.173 0.000 3.166 43 c HA 0.249 4.819 4.570 0.000 0.000 0.277 43 c C -0.564 173.694 174.090 0.279 0.000 0.984 43 c CA -0.529 55.941 56.329 0.235 0.000 1.142 43 c CB -0.912 41.795 42.510 0.327 0.000 1.721 43 c HN 0.508 nan 8.230 nan 0.000 0.628 44 K N 2.718 123.235 120.400 0.194 0.000 2.156 44 K HA 0.770 5.090 4.320 0.000 0.000 0.271 44 K C -0.414 176.284 176.600 0.163 0.000 0.995 44 K CA -0.205 56.157 56.287 0.125 0.000 0.890 44 K CB 1.194 33.725 32.500 0.051 0.000 1.073 44 K HN 0.578 nan 8.250 nan 0.000 0.454 45 F N -1.448 118.523 119.950 0.035 0.000 2.640 45 F HA 0.658 5.185 4.527 0.000 0.000 0.324 45 F C -0.433 175.377 175.800 0.017 0.000 1.077 45 F CA -1.054 56.957 58.000 0.019 0.000 0.965 45 F CB 1.308 40.315 39.000 0.011 0.000 1.351 45 F HN 0.413 nan 8.300 nan 0.000 0.487 46 T N 0.029 114.708 114.554 0.208 0.000 2.893 46 T HA 0.756 5.106 4.350 0.000 0.000 0.291 46 T C -1.124 173.709 174.700 0.222 0.000 1.028 46 T CA -0.778 61.383 62.100 0.102 0.000 0.995 46 T CB 1.628 70.528 68.868 0.054 0.000 1.051 46 T HN 0.804 nan 8.240 nan 0.000 0.470 47 L N 2.102 123.423 121.223 0.163 0.000 2.334 47 L HA 0.595 4.935 4.340 0.000 0.000 0.276 47 L C 0.397 177.317 176.870 0.084 0.000 1.014 47 L CA -0.941 53.993 54.840 0.157 0.000 0.815 47 L CB 2.123 44.291 42.059 0.181 0.000 1.268 47 L HN 0.739 nan 8.230 nan 0.000 0.428 48 S N 2.191 117.931 115.700 0.067 0.000 2.652 48 S HA 0.299 4.769 4.470 0.000 0.000 0.270 48 S C -1.788 172.835 174.600 0.037 0.000 1.243 48 S CA -0.992 57.234 58.200 0.043 0.000 0.999 48 S CB 1.444 64.664 63.200 0.033 0.000 0.973 48 S HN 0.458 nan 8.310 nan 0.000 0.544 49 P HA -0.014 nan 4.420 nan 0.000 0.221 49 P C 0.704 178.017 177.300 0.021 0.000 1.150 49 P CA 0.807 63.922 63.100 0.024 0.000 0.800 49 P CB 0.163 31.874 31.700 0.018 0.000 0.787 50 E N -0.303 119.908 120.200 0.019 0.000 2.106 50 E HA -0.099 4.251 4.350 0.000 0.000 0.192 50 E C 0.348 176.957 176.600 0.015 0.000 0.984 50 E CA 0.847 57.255 56.400 0.014 0.000 0.806 50 E CB -1.002 28.704 29.700 0.011 0.000 0.750 50 E HN 0.290 nan 8.360 nan 0.000 0.458 51 D N 1.701 122.114 120.400 0.021 0.000 2.422 51 D HA -0.048 4.592 4.640 0.000 0.000 0.263 51 D C 0.301 176.616 176.300 0.025 0.000 1.334 51 D CA 0.400 54.413 54.000 0.022 0.000 1.105 51 D CB 0.269 41.089 40.800 0.033 0.000 1.107 51 D HN 0.306 nan 8.370 nan 0.000 0.522 52 Q N 0.469 120.279 119.800 0.016 0.000 2.281 52 Q HA 0.158 4.498 4.340 0.000 0.000 0.215 52 Q C 1.233 177.241 176.000 0.013 0.000 0.867 52 Q CA -0.249 55.564 55.803 0.017 0.000 0.940 52 Q CB 0.973 29.719 28.738 0.013 0.000 1.111 52 Q HN 0.323 nan 8.270 nan 0.000 0.513 53 G N 3.066 111.869 108.800 0.005 0.000 2.636 53 G HA2 0.195 4.155 3.960 0.000 0.000 0.246 53 G HA3 0.195 4.155 3.960 0.000 0.000 0.246 53 G C -2.366 172.535 174.900 0.001 0.000 1.216 53 G CA -0.797 44.302 45.100 -0.002 0.000 0.854 53 G HN -0.055 nan 8.290 nan 0.000 0.572 54 P HA 0.084 nan 4.420 nan 0.000 0.271 54 P C -0.131 177.165 177.300 -0.006 0.000 1.216 54 P CA -0.536 62.561 63.100 -0.005 0.000 0.771 54 P CB 1.206 32.892 31.700 -0.023 0.000 0.864 55 L N 3.350 124.590 121.223 0.027 0.000 2.499 55 L HA 0.189 4.529 4.340 0.000 0.000 0.273 55 L C 0.101 176.981 176.870 0.018 0.000 1.195 55 L CA 1.014 55.881 54.840 0.045 0.000 0.882 55 L CB -0.480 41.681 42.059 0.170 0.000 1.133 55 L HN 0.355 nan 8.230 nan 0.000 0.483 56 D N 5.652 126.043 120.400 -0.015 0.000 2.686 56 D HA 0.305 4.945 4.640 0.000 0.000 0.249 56 D C -1.366 174.928 176.300 -0.010 0.000 1.260 56 D CA -0.351 53.639 54.000 -0.016 0.000 0.910 56 D CB 1.217 41.984 40.800 -0.054 0.000 1.323 56 D HN 0.328 nan 8.370 nan 0.000 0.561 57 I N 2.697 123.332 120.570 0.108 0.000 2.433 57 I HA 0.401 4.571 4.170 0.000 0.000 0.292 57 I C 0.084 176.303 176.117 0.170 0.000 1.001 57 I CA -0.626 60.752 61.300 0.129 0.000 1.119 57 I CB 1.635 39.821 38.000 0.309 0.000 1.289 57 I HN 0.463 nan 8.210 nan 0.000 0.438 58 E N 5.503 125.719 120.200 0.028 0.000 2.275 58 E HA 0.393 4.743 4.350 0.000 0.000 0.270 58 E C -2.137 174.415 176.600 -0.081 0.000 0.882 58 E CA -0.554 55.858 56.400 0.019 0.000 0.758 58 E CB 1.795 31.454 29.700 -0.067 0.000 1.195 58 E HN 0.471 nan 8.360 nan 0.000 0.419 59 W N 4.920 126.193 121.300 -0.044 0.000 2.417 59 W HA 0.422 5.082 4.660 0.000 0.000 0.315 59 W C -0.965 175.483 176.519 -0.119 0.000 1.045 59 W CA -0.371 56.933 57.345 -0.067 0.000 1.221 59 W CB 1.056 30.466 29.460 -0.083 0.000 1.309 59 W HN 0.394 nan 8.180 nan 0.000 0.453 60 L N 4.671 125.924 121.223 0.050 0.000 2.304 60 L HA 0.673 5.013 4.340 0.000 0.000 0.268 60 L C -0.475 176.300 176.870 -0.159 0.000 1.010 60 L CA -1.126 53.670 54.840 -0.074 0.000 0.813 60 L CB 1.593 43.583 42.059 -0.115 0.000 1.315 60 L HN 0.346 nan 8.230 nan 0.000 0.445 61 I N -0.717 119.656 120.570 -0.329 0.000 2.722 61 I HA 0.466 4.636 4.170 0.000 0.000 0.295 61 I C -1.056 174.797 176.117 -0.441 0.000 1.161 61 I CA -0.011 60.946 61.300 -0.571 0.000 1.032 61 I CB 2.113 39.532 38.000 -0.969 0.000 1.244 61 I HN 0.479 nan 8.210 nan 0.000 0.421 62 S N 7.904 123.373 115.700 -0.385 0.000 2.426 62 S HA 0.454 4.924 4.470 0.000 0.000 0.236 62 S C -2.492 171.977 174.600 -0.218 0.000 1.368 62 S CA -1.065 56.993 58.200 -0.237 0.000 1.154 62 S CB 0.918 64.020 63.200 -0.164 0.000 1.037 62 S HN 0.413 nan 8.310 nan 0.000 0.481 63 P HA 0.112 nan 4.420 nan 0.000 0.268 63 P C 0.343 177.622 177.300 -0.034 0.000 1.208 63 P CA 0.004 63.046 63.100 -0.098 0.000 0.777 63 P CB 0.624 32.327 31.700 0.005 0.000 0.875 64 A N 2.517 125.337 122.820 0.001 0.000 1.943 64 A HA -0.099 4.221 4.320 0.000 0.000 0.213 64 A C 1.545 179.144 177.584 0.025 0.000 1.181 64 A CA 1.406 53.454 52.037 0.018 0.000 0.653 64 A CB -1.076 17.946 19.000 0.036 0.000 0.833 64 A HN 0.612 nan 8.150 nan 0.000 0.451 65 D N 1.869 122.290 120.400 0.036 0.000 2.081 65 D HA -0.150 4.490 4.640 0.000 0.000 0.194 65 D C 1.019 177.337 176.300 0.031 0.000 0.986 65 D CA 1.310 55.332 54.000 0.036 0.000 0.837 65 D CB -1.031 39.796 40.800 0.044 0.000 0.985 65 D HN 0.659 nan 8.370 nan 0.000 0.448 66 N N 0.184 118.907 118.700 0.038 0.000 2.364 66 N HA -0.039 4.701 4.740 0.000 0.000 0.264 66 N C 0.517 176.041 175.510 0.023 0.000 1.263 66 N CA -0.402 52.667 53.050 0.032 0.000 0.959 66 N CB 0.664 39.176 38.487 0.042 0.000 1.204 66 N HN 0.387 nan 8.380 nan 0.000 0.550 67 Q N -0.921 118.890 119.800 0.018 0.000 2.246 67 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 67 Q C -0.443 175.561 176.000 0.006 0.000 0.883 67 Q CA -0.115 55.693 55.803 0.009 0.000 0.952 67 Q CB 0.062 28.805 28.738 0.008 0.000 1.078 67 Q HN 0.401 nan 8.270 nan 0.000 0.493 68 K N 1.446 121.856 120.400 0.015 0.000 2.295 68 K HA 0.334 4.654 4.320 0.000 0.000 0.270 68 K C -0.118 176.471 176.600 -0.018 0.000 1.011 68 K CA -0.243 56.052 56.287 0.013 0.000 0.953 68 K CB 1.513 34.043 32.500 0.050 0.000 0.956 68 K HN 0.102 nan 8.250 nan 0.000 0.477 69 V N -2.227 117.670 119.914 -0.029 0.000 3.040 69 V HA 0.338 4.458 4.120 0.000 0.000 0.312 69 V C -0.729 175.324 176.094 -0.069 0.000 1.115 69 V CA -1.081 61.183 62.300 -0.060 0.000 0.998 69 V CB 1.767 33.561 31.823 -0.049 0.000 1.042 69 V HN 0.811 nan 8.190 nan 0.000 0.433 70 D N 0.615 120.954 120.400 -0.101 0.000 2.701 70 D HA -0.145 4.495 4.640 0.000 0.000 0.235 70 D C 0.140 176.384 176.300 -0.094 0.000 1.155 70 D CA 1.156 55.094 54.000 -0.102 0.000 0.649 70 D CB -0.754 40.000 40.800 -0.076 0.000 1.050 70 D HN 0.767 nan 8.370 nan 0.000 0.425 71 Q N -0.122 119.605 119.800 -0.121 0.000 2.296 71 Q HA 0.264 4.604 4.340 0.000 0.000 0.262 71 Q C 0.530 176.471 176.000 -0.099 0.000 0.981 71 Q CA -0.259 55.500 55.803 -0.073 0.000 0.905 71 Q CB 1.143 29.837 28.738 -0.074 0.000 1.186 71 Q HN 0.123 nan 8.270 nan 0.000 0.399 72 V N 4.778 124.670 119.914 -0.036 0.000 2.655 72 V HA -0.007 4.113 4.120 0.000 0.000 0.300 72 V C 1.458 177.542 176.094 -0.017 0.000 1.044 72 V CA 0.574 62.810 62.300 -0.107 0.000 1.095 72 V CB 0.134 31.783 31.823 -0.289 0.000 0.952 72 V HN 0.716 nan 8.190 nan 0.000 0.485 73 I N 3.808 124.359 120.570 -0.032 0.000 3.345 73 I HA 0.407 4.577 4.170 0.000 0.000 0.258 73 I C 0.432 176.600 176.117 0.086 0.000 1.134 73 I CA 0.619 61.955 61.300 0.060 0.000 1.457 73 I CB 0.622 38.634 38.000 0.020 0.000 1.425 73 I HN 0.475 nan 8.210 nan 0.000 0.461 74 I N 0.559 121.152 120.570 0.040 0.000 2.913 74 I HA 0.446 4.616 4.170 0.000 0.000 0.302 74 I C -1.898 174.333 176.117 0.189 0.000 1.246 74 I CA -0.643 60.714 61.300 0.095 0.000 1.010 74 I CB 2.692 40.635 38.000 -0.095 0.000 1.259 74 I HN -0.072 nan 8.210 nan 0.000 0.434 75 L N 4.938 126.372 121.223 0.351 0.000 2.341 75 L HA 0.512 4.852 4.340 0.000 0.000 0.254 75 L C -1.810 175.453 176.870 0.654 0.000 1.040 75 L CA -0.932 54.154 54.840 0.410 0.000 0.837 75 L CB 2.141 44.306 42.059 0.177 0.000 1.425 75 L HN 0.516 nan 8.230 nan 0.000 0.414 76 Y N 1.026 121.534 120.300 0.346 0.000 2.445 76 Y HA 0.576 5.126 4.550 0.000 0.000 0.332 76 Y C -0.897 175.096 175.900 0.154 0.000 1.037 76 Y CA -0.526 57.697 58.100 0.205 0.000 1.296 76 Y CB 1.625 40.069 38.460 -0.026 0.000 1.099 76 Y HN 0.468 nan 8.280 nan 0.000 0.496 77 S N 3.378 118.995 115.700 -0.138 0.000 2.557 77 S HA 0.579 5.049 4.470 0.000 0.000 0.291 77 S C 0.313 174.824 174.600 -0.148 0.000 1.116 77 S CA 0.059 58.158 58.200 -0.167 0.000 0.992 77 S CB 0.949 64.074 63.200 -0.125 0.000 1.028 77 S HN 1.620 nan 8.310 nan 0.000 0.484 78 G N 3.923 112.606 108.800 -0.196 0.000 2.323 78 G HA2 -0.222 3.738 3.960 0.000 0.000 0.292 78 G HA3 -0.222 3.738 3.960 0.000 0.000 0.292 78 G C -0.032 174.770 174.900 -0.164 0.000 1.040 78 G CA 0.645 45.675 45.100 -0.117 0.000 0.942 78 G HN 1.241 nan 8.290 nan 0.000 0.506 79 D N -1.820 118.333 120.400 -0.412 0.000 2.837 79 D HA -0.163 4.477 4.640 0.000 0.000 0.230 79 D C 0.582 176.793 176.300 -0.148 0.000 1.152 79 D CA 1.991 55.800 54.000 -0.318 0.000 0.736 79 D CB -0.608 40.178 40.800 -0.023 0.000 1.084 79 D HN 0.884 nan 8.370 nan 0.000 0.429 80 K N -0.127 120.130 120.400 -0.238 0.000 2.498 80 K HA 0.494 4.814 4.320 0.000 0.000 0.254 80 K C -0.576 176.044 176.600 0.033 0.000 0.933 80 K CA -1.024 55.222 56.287 -0.067 0.000 0.806 80 K CB 2.094 34.492 32.500 -0.172 0.000 1.301 80 K HN -0.113 nan 8.250 nan 0.000 0.432 81 I N 2.691 123.294 120.570 0.056 0.000 2.365 81 I HA 0.249 4.419 4.170 0.000 0.000 0.291 81 I C -0.614 175.513 176.117 0.017 0.000 1.004 81 I CA -0.348 61.103 61.300 0.252 0.000 1.311 81 I CB 0.074 38.265 38.000 0.317 0.000 1.401 81 I HN 0.506 nan 8.210 nan 0.000 0.491 82 Y N 4.189 124.680 120.300 0.318 0.000 2.338 82 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 82 Y C -0.037 176.104 175.900 0.402 0.000 0.968 82 Y CA -0.950 57.343 58.100 0.322 0.000 1.123 82 Y CB 1.499 40.178 38.460 0.364 0.000 1.165 82 Y HN 0.634 nan 8.280 nan 0.000 0.452 83 D N -0.922 119.736 120.400 0.430 0.000 2.801 83 D HA 0.416 5.056 4.640 0.000 0.000 0.277 83 D C -1.083 175.360 176.300 0.239 0.000 1.125 83 D CA -0.801 53.420 54.000 0.369 0.000 1.102 83 D CB 0.772 41.674 40.800 0.169 0.000 1.400 83 D HN 0.341 nan 8.370 nan 0.000 0.601 84 D N -1.216 119.286 120.400 0.170 0.000 2.778 84 D HA -0.177 4.463 4.640 0.000 0.000 0.246 84 D C -0.548 175.742 176.300 -0.015 0.000 1.107 84 D CA 0.494 54.526 54.000 0.052 0.000 0.732 84 D CB -1.469 39.317 40.800 -0.024 0.000 1.055 84 D HN 0.418 nan 8.370 nan 0.000 0.429 85 Y N -1.180 119.173 120.300 0.089 0.000 2.539 85 Y HA 0.093 4.643 4.550 0.000 0.000 0.284 85 Y C 0.880 176.857 175.900 0.128 0.000 1.134 85 Y CA 0.106 58.265 58.100 0.099 0.000 1.251 85 Y CB 0.317 38.842 38.460 0.108 0.000 1.260 85 Y HN 0.206 nan 8.280 nan 0.000 0.528 86 Y N 4.715 125.112 120.300 0.162 0.000 2.518 86 Y HA 0.278 4.828 4.550 0.000 0.000 0.344 86 Y C -1.653 174.270 175.900 0.038 0.000 0.982 86 Y CA -4.007 54.136 58.100 0.072 0.000 1.234 86 Y CB 0.692 39.177 38.460 0.042 0.000 1.114 86 Y HN -0.043 nan 8.280 nan 0.000 0.515 87 P HA -0.249 nan 4.420 nan 0.000 0.216 87 P C 0.677 177.840 177.300 -0.228 0.000 1.157 87 P CA 1.793 64.772 63.100 -0.202 0.000 0.880 87 P CB 0.505 32.088 31.700 -0.194 0.000 0.791 88 D N -0.793 119.344 120.400 -0.438 0.000 2.351 88 D HA -0.075 4.565 4.640 0.000 0.000 0.216 88 D C 1.458 177.736 176.300 -0.038 0.000 0.968 88 D CA 0.696 54.547 54.000 -0.248 0.000 0.899 88 D CB -0.040 40.579 40.800 -0.302 0.000 0.907 88 D HN 0.188 nan 8.370 nan 0.000 0.514 89 L N 0.306 121.558 121.223 0.049 0.000 2.906 89 L HA 0.142 4.482 4.340 0.000 0.000 0.255 89 L C 0.496 177.407 176.870 0.069 0.000 1.166 89 L CA -0.121 54.816 54.840 0.163 0.000 0.977 89 L CB 0.125 42.409 42.059 0.375 0.000 1.313 89 L HN -0.292 nan 8.230 nan 0.000 0.549 90 K N 0.170 120.585 120.400 0.025 0.000 2.550 90 K HA 0.168 4.489 4.320 0.000 0.000 0.280 90 K C 1.243 177.842 176.600 -0.003 0.000 0.987 90 K CA 1.074 57.364 56.287 0.005 0.000 1.048 90 K CB 0.082 32.577 32.500 -0.009 0.000 0.879 90 K HN 0.355 nan 8.250 nan 0.000 0.491 91 G N 3.790 112.576 108.800 -0.024 0.000 2.180 91 G HA2 -0.319 3.642 3.960 0.000 0.000 0.263 91 G HA3 -0.319 3.642 3.960 0.000 0.000 0.263 91 G C 0.498 175.398 174.900 -0.000 0.000 0.989 91 G CA 0.868 45.966 45.100 -0.004 0.000 0.692 91 G HN 0.800 nan 8.290 nan 0.000 0.526 92 R N -1.237 119.213 120.500 -0.084 0.000 2.535 92 R HA 0.368 4.708 4.340 0.000 0.000 0.323 92 R C -0.133 176.072 176.300 -0.159 0.000 0.979 92 R CA 0.050 56.139 56.100 -0.017 0.000 1.120 92 R CB 1.396 31.710 30.300 0.024 0.000 1.306 92 R HN 0.278 nan 8.270 nan 0.000 0.540 93 V N 1.564 121.198 119.914 -0.467 0.000 2.487 93 V HA 0.379 4.499 4.120 0.000 0.000 0.298 93 V C -0.989 174.635 176.094 -0.783 0.000 1.028 93 V CA -0.899 61.126 62.300 -0.457 0.000 0.860 93 V CB 1.600 33.243 31.823 -0.301 0.000 0.991 93 V HN 0.272 nan 8.190 nan 0.000 0.427 94 H N 2.690 121.654 119.070 -0.176 0.000 3.012 94 H HA 0.583 5.139 4.556 0.000 0.000 0.367 94 H C -1.101 174.130 175.328 -0.160 0.000 1.211 94 H CA -0.738 55.246 56.048 -0.107 0.000 1.139 94 H CB 1.110 30.872 29.762 0.000 0.000 1.838 94 H HN 0.458 nan 8.280 nan 0.000 0.550 95 F N 1.008 121.014 119.950 0.093 0.000 2.484 95 F HA 0.073 4.601 4.527 0.000 0.000 0.360 95 F C 1.964 177.811 175.800 0.078 0.000 1.101 95 F CA 0.483 58.514 58.000 0.051 0.000 1.251 95 F CB 1.107 40.145 39.000 0.064 0.000 1.132 95 F HN 0.786 nan 8.300 nan 0.000 0.570 96 T N -1.611 113.109 114.554 0.277 0.000 2.896 96 T HA -0.056 4.294 4.350 0.000 0.000 0.263 96 T C 1.117 175.923 174.700 0.177 0.000 1.050 96 T CA 0.579 62.814 62.100 0.225 0.000 1.140 96 T CB -0.166 68.908 68.868 0.344 0.000 0.877 96 T HN 0.415 nan 8.240 nan 0.000 0.457 97 S N 2.306 118.122 115.700 0.192 0.000 2.592 97 S HA 0.236 4.707 4.470 0.000 0.000 0.271 97 S C 1.183 175.817 174.600 0.056 0.000 1.326 97 S CA -0.551 57.709 58.200 0.100 0.000 1.024 97 S CB 0.364 63.611 63.200 0.078 0.000 0.921 97 S HN 0.650 nan 8.310 nan 0.000 0.527 98 N N 2.170 120.880 118.700 0.017 0.000 2.270 98 N HA 0.077 4.817 4.740 0.000 0.000 0.198 98 N C -0.792 174.698 175.510 -0.034 0.000 1.117 98 N CA -0.056 52.994 53.050 -0.000 0.000 0.845 98 N CB 0.112 38.601 38.487 0.003 0.000 0.980 98 N HN 0.483 nan 8.380 nan 0.000 0.486 99 D N 0.824 121.191 120.400 -0.055 0.000 2.381 99 D HA 0.170 4.810 4.640 0.000 0.000 0.245 99 D C 0.918 177.143 176.300 -0.124 0.000 1.297 99 D CA -0.482 53.470 54.000 -0.081 0.000 0.931 99 D CB 0.563 41.332 40.800 -0.051 0.000 1.334 99 D HN -0.236 nan 8.370 nan 0.000 0.535 100 L N 2.156 123.234 121.223 -0.242 0.000 1.989 100 L HA -0.150 4.190 4.340 0.000 0.000 0.211 100 L C 2.049 178.861 176.870 -0.096 0.000 1.071 100 L CA 1.505 56.168 54.840 -0.294 0.000 0.749 100 L CB -0.572 40.979 42.059 -0.848 0.000 0.890 100 L HN 0.417 nan 8.230 nan 0.000 0.431 101 K N 0.051 120.404 120.400 -0.079 0.000 2.173 101 K HA -0.209 4.111 4.320 0.000 0.000 0.207 101 K C 2.045 178.640 176.600 -0.007 0.000 1.046 101 K CA 1.736 58.066 56.287 0.071 0.000 0.929 101 K CB -0.296 32.247 32.500 0.072 0.000 0.720 101 K HN 0.449 nan 8.250 nan 0.000 0.453 102 S N -0.331 115.315 115.700 -0.090 0.000 2.440 102 S HA -0.078 4.392 4.470 0.000 0.000 0.238 102 S C 1.372 175.783 174.600 -0.315 0.000 1.010 102 S CA 1.000 59.115 58.200 -0.142 0.000 0.972 102 S CB -0.119 63.015 63.200 -0.109 0.000 0.774 102 S HN 0.485 nan 8.310 nan 0.000 0.501 103 G N 0.128 108.581 108.800 -0.577 0.000 2.157 103 G HA2 -0.023 3.937 3.960 0.000 0.000 0.114 103 G HA3 -0.023 3.937 3.960 0.000 0.000 0.114 103 G C -0.695 173.630 174.900 -0.959 0.000 1.041 103 G CA -0.035 44.246 45.100 -1.364 0.000 0.714 103 G HN 0.565 nan 8.290 nan 0.000 0.492 104 D N 0.004 120.185 120.400 -0.365 0.000 2.686 104 D HA 0.656 5.296 4.640 0.000 0.000 0.249 104 D C 0.546 177.011 176.300 0.275 0.000 1.260 104 D CA 0.209 54.222 54.000 0.021 0.000 0.910 104 D CB 1.496 42.316 40.800 0.035 0.000 1.323 104 D HN 0.446 nan 8.370 nan 0.000 0.561 105 A N 2.637 125.742 122.820 0.475 0.000 2.564 105 A HA 0.280 4.600 4.320 0.000 0.000 0.279 105 A C 0.577 178.615 177.584 0.756 0.000 1.232 105 A CA -0.273 52.149 52.037 0.643 0.000 0.950 105 A CB 0.199 19.566 19.000 0.612 0.000 1.138 105 A HN 0.371 nan 8.150 nan 0.000 0.526 106 S N 0.640 116.621 115.700 0.470 0.000 2.566 106 S HA 0.433 4.903 4.470 0.000 0.000 0.280 106 S C 0.282 174.915 174.600 0.055 0.000 1.343 106 S CA 0.444 58.782 58.200 0.231 0.000 1.036 106 S CB 0.301 63.535 63.200 0.056 0.000 0.866 106 S HN 0.655 nan 8.310 nan 0.000 0.526 107 I N -0.636 119.704 120.570 -0.383 0.000 3.239 107 I HA 0.684 4.854 4.170 0.000 0.000 0.314 107 I C -0.831 175.075 176.117 -0.353 0.000 1.126 107 I CA -1.175 59.817 61.300 -0.514 0.000 0.973 107 I CB 1.917 39.249 38.000 -1.114 0.000 1.252 107 I HN 0.284 nan 8.210 nan 0.000 0.463 108 N N 1.180 119.746 118.700 -0.223 0.000 2.292 108 N HA 0.643 5.383 4.740 0.000 0.000 0.303 108 N C -1.447 173.984 175.510 -0.132 0.000 1.140 108 N CA -0.455 52.541 53.050 -0.090 0.000 0.788 108 N CB 2.882 41.405 38.487 0.060 0.000 1.361 108 N HN 0.476 nan 8.380 nan 0.000 0.489 109 V N 1.149 121.000 119.914 -0.105 0.000 2.385 109 V HA 0.223 4.343 4.120 0.000 0.000 0.277 109 V C 0.220 176.302 176.094 -0.020 0.000 1.012 109 V CA -0.852 61.397 62.300 -0.085 0.000 0.832 109 V CB 0.941 32.675 31.823 -0.147 0.000 1.028 109 V HN 0.805 nan 8.190 nan 0.000 0.436 110 T N 0.802 115.374 114.554 0.030 0.000 2.913 110 T HA 0.309 4.659 4.350 0.000 0.000 0.297 110 T C 0.583 175.303 174.700 0.032 0.000 1.029 110 T CA 0.104 62.228 62.100 0.040 0.000 1.104 110 T CB 0.556 69.469 68.868 0.075 0.000 0.964 110 T HN 0.880 nan 8.240 nan 0.000 0.532 111 N N 1.094 119.808 118.700 0.024 0.000 2.696 111 N HA -0.146 4.594 4.740 0.000 0.000 0.256 111 N C -0.572 174.952 175.510 0.024 0.000 1.031 111 N CA -0.338 52.726 53.050 0.022 0.000 0.730 111 N CB -1.051 37.452 38.487 0.026 0.000 0.894 111 N HN 0.690 nan 8.380 nan 0.000 0.544 112 L N 1.145 122.378 121.223 0.017 0.000 2.543 112 L HA -0.071 4.269 4.340 0.000 0.000 0.285 112 L C 0.882 177.770 176.870 0.030 0.000 1.236 112 L CA 1.056 55.909 54.840 0.020 0.000 0.871 112 L CB 0.373 42.436 42.059 0.007 0.000 1.121 112 L HN 0.414 nan 8.230 nan 0.000 0.501 113 Q N 1.500 121.326 119.800 0.045 0.000 2.458 113 Q HA 0.351 4.691 4.340 0.000 0.000 0.282 113 Q C 0.607 176.640 176.000 0.055 0.000 1.106 113 Q CA -0.903 54.927 55.803 0.045 0.000 0.814 113 Q CB 2.094 30.860 28.738 0.048 0.000 1.425 113 Q HN 0.496 nan 8.270 nan 0.000 0.437 114 L N 0.309 121.561 121.223 0.047 0.000 2.191 114 L HA -0.182 4.158 4.340 0.000 0.000 0.212 114 L C 2.057 178.966 176.870 0.064 0.000 1.103 114 L CA 1.529 56.399 54.840 0.050 0.000 0.769 114 L CB -0.444 41.639 42.059 0.039 0.000 0.908 114 L HN 0.734 nan 8.230 nan 0.000 0.438 115 S N -1.763 113.979 115.700 0.069 0.000 2.481 115 S HA -0.124 4.346 4.470 0.000 0.000 0.231 115 S C 1.280 175.954 174.600 0.123 0.000 0.996 115 S CA 0.710 58.961 58.200 0.085 0.000 0.942 115 S CB -0.257 62.990 63.200 0.077 0.000 0.768 115 S HN 0.378 nan 8.310 nan 0.000 0.520 116 D N 1.402 121.883 120.400 0.135 0.000 2.363 116 D HA 0.219 4.859 4.640 0.000 0.000 0.226 116 D C 0.441 176.880 176.300 0.233 0.000 1.020 116 D CA 0.121 54.241 54.000 0.200 0.000 0.892 116 D CB -0.177 40.733 40.800 0.183 0.000 0.900 116 D HN 0.501 nan 8.370 nan 0.000 0.531 117 I N 0.775 121.437 120.570 0.153 0.000 2.648 117 I HA 0.298 4.468 4.170 0.000 0.000 0.284 117 I C 1.254 177.445 176.117 0.123 0.000 1.153 117 I CA 0.410 61.798 61.300 0.148 0.000 1.426 117 I CB 0.825 38.882 38.000 0.096 0.000 1.381 117 I HN -0.036 nan 8.210 nan 0.000 0.571 118 G N 3.625 112.515 108.800 0.151 0.000 2.341 118 G HA2 0.128 4.088 3.960 0.000 0.000 0.293 118 G HA3 0.128 4.088 3.960 0.000 0.000 0.293 118 G C -1.189 173.731 174.900 0.033 0.000 1.298 118 G CA -0.839 44.272 45.100 0.019 0.000 0.868 118 G HN 0.399 nan 8.290 nan 0.000 0.540 119 T N 1.247 115.717 114.554 -0.139 0.000 2.733 119 T HA 0.558 4.908 4.350 0.000 0.000 0.294 119 T C -1.021 173.594 174.700 -0.143 0.000 0.956 119 T CA 0.207 62.185 62.100 -0.203 0.000 0.987 119 T CB 0.372 69.024 68.868 -0.361 0.000 0.920 119 T HN 0.330 nan 8.240 nan 0.000 0.470 120 Y N 2.426 122.665 120.300 -0.102 0.000 2.320 120 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 120 Y C 0.573 176.482 175.900 0.015 0.000 1.055 120 Y CA -0.962 57.152 58.100 0.024 0.000 1.143 120 Y CB 1.210 39.760 38.460 0.150 0.000 1.193 120 Y HN 0.514 nan 8.280 nan 0.000 0.477 121 Q N 2.595 122.442 119.800 0.078 0.000 2.353 121 Q HA 0.567 4.907 4.340 0.000 0.000 0.268 121 Q C -1.582 174.140 176.000 -0.462 0.000 1.045 121 Q CA -0.738 54.978 55.803 -0.145 0.000 0.811 121 Q CB 1.770 30.417 28.738 -0.151 0.000 1.305 121 Q HN 0.873 nan 8.270 nan 0.000 0.447 122 c N 4.828 122.951 118.600 -0.796 0.000 2.298 122 c HA 0.569 5.139 4.570 0.000 0.000 0.323 122 c C -0.968 172.732 174.090 -0.651 0.000 1.284 122 c CA -0.424 55.112 56.329 -1.321 0.000 1.577 122 c CB -0.101 41.422 42.510 -1.645 0.000 2.249 122 c HN 0.810 nan 8.230 nan 0.000 0.497 123 K N 5.221 125.308 120.400 -0.521 0.000 2.339 123 K HA 0.595 4.915 4.320 0.000 0.000 0.264 123 K C -1.160 175.272 176.600 -0.279 0.000 0.986 123 K CA -0.451 55.649 56.287 -0.311 0.000 0.866 123 K CB 1.928 34.294 32.500 -0.224 0.000 1.103 123 K HN 0.526 nan 8.250 nan 0.000 0.441 124 V N 4.280 124.029 119.914 -0.275 0.000 2.350 124 V HA 0.310 4.430 4.120 0.000 0.000 0.285 124 V C -0.489 175.437 176.094 -0.280 0.000 1.014 124 V CA -0.783 61.303 62.300 -0.356 0.000 0.831 124 V CB 1.072 32.563 31.823 -0.553 0.000 1.000 124 V HN 0.671 nan 8.190 nan 0.000 0.433 125 K N 3.764 124.028 120.400 -0.228 0.000 2.316 125 K HA 0.740 5.060 4.320 0.000 0.000 0.251 125 K C -0.729 175.796 176.600 -0.125 0.000 0.934 125 K CA -0.978 55.219 56.287 -0.151 0.000 0.802 125 K CB 2.715 35.150 32.500 -0.109 0.000 1.171 125 K HN 0.511 nan 8.250 nan 0.000 0.426 126 K N 1.878 122.227 120.400 -0.084 0.000 2.897 126 K HA 0.252 4.572 4.320 0.000 0.000 0.243 126 K C -1.184 175.400 176.600 -0.026 0.000 1.189 126 K CA -0.282 55.979 56.287 -0.044 0.000 1.032 126 K CB 1.051 33.536 32.500 -0.024 0.000 1.302 126 K HN 0.836 nan 8.250 nan 0.000 0.568 127 A N 3.903 126.706 122.820 -0.028 0.000 2.610 127 A HA -0.016 4.304 4.320 0.000 0.000 0.250 127 A C -1.487 176.091 177.584 -0.010 0.000 0.978 127 A CA -0.154 51.870 52.037 -0.021 0.000 0.827 127 A CB -0.113 18.875 19.000 -0.020 0.000 0.867 127 A HN 0.620 nan 8.150 nan 0.000 0.495 128 P HA 0.071 nan 4.420 nan 0.000 0.255 128 P C 0.806 178.095 177.300 -0.019 0.000 1.248 128 P CA 0.783 63.874 63.100 -0.015 0.000 0.807 128 P CB -0.087 31.607 31.700 -0.010 0.000 1.150 129 G N 0.423 109.213 108.800 -0.017 0.000 2.483 129 G HA2 0.387 4.347 3.960 0.000 0.000 0.248 129 G HA3 0.387 4.347 3.960 0.000 0.000 0.248 129 G C -0.987 173.887 174.900 -0.043 0.000 1.248 129 G CA -0.049 45.038 45.100 -0.022 0.000 0.838 129 G HN 0.186 nan 8.290 nan 0.000 0.566 130 V N 0.691 120.577 119.914 -0.047 0.000 2.882 130 V HA 0.771 4.891 4.120 0.000 0.000 0.295 130 V C -0.738 175.317 176.094 -0.065 0.000 1.273 130 V CA 0.164 62.422 62.300 -0.069 0.000 0.949 130 V CB 1.474 33.259 31.823 -0.063 0.000 1.071 130 V HN 1.783 nan 8.190 nan 0.000 0.432 131 A N 5.280 128.046 122.820 -0.090 0.000 2.587 131 A HA 1.006 5.326 4.320 0.000 0.000 0.293 131 A C -1.229 176.285 177.584 -0.115 0.000 1.087 131 A CA -0.385 51.605 52.037 -0.079 0.000 0.692 131 A CB 2.129 21.099 19.000 -0.050 0.000 1.291 131 A HN 1.524 nan 8.150 nan 0.000 0.407 132 N N 1.002 119.640 118.700 -0.104 0.000 2.598 132 N HA 0.448 5.188 4.740 0.000 0.000 0.263 132 N C -1.533 173.907 175.510 -0.117 0.000 1.254 132 N CA -0.639 52.324 53.050 -0.145 0.000 0.863 132 N CB 2.114 40.514 38.487 -0.145 0.000 1.586 132 N HN 0.758 nan 8.380 nan 0.000 0.491 133 K N 0.800 121.105 120.400 -0.158 0.000 2.426 133 K HA 0.447 4.767 4.320 0.000 0.000 0.251 133 K C -1.361 175.176 176.600 -0.104 0.000 0.941 133 K CA -0.608 55.618 56.287 -0.101 0.000 0.808 133 K CB 2.064 34.516 32.500 -0.080 0.000 1.265 133 K HN 0.554 nan 8.250 nan 0.000 0.432 134 K N 3.458 123.843 120.400 -0.024 0.000 2.270 134 K HA 0.504 4.824 4.320 0.000 0.000 0.255 134 K C -0.888 175.760 176.600 0.081 0.000 0.936 134 K CA -0.664 55.623 56.287 -0.000 0.000 0.809 134 K CB 1.667 34.168 32.500 0.002 0.000 1.131 134 K HN 0.464 nan 8.250 nan 0.000 0.427 135 I N 2.708 123.334 120.570 0.094 0.000 2.466 135 I HA 0.207 4.377 4.170 0.000 0.000 0.289 135 I C -0.868 175.318 176.117 0.115 0.000 1.026 135 I CA -0.935 60.456 61.300 0.151 0.000 1.078 135 I CB 1.571 39.655 38.000 0.140 0.000 1.249 135 I HN 0.534 nan 8.210 nan 0.000 0.429 136 H N 5.771 124.893 119.070 0.087 0.000 2.741 136 H HA 0.342 4.898 4.556 0.000 0.000 0.282 136 H C -0.595 174.776 175.328 0.072 0.000 1.122 136 H CA -0.485 55.620 56.048 0.095 0.000 1.293 136 H CB 0.827 30.624 29.762 0.059 0.000 1.415 136 H HN 0.290 nan 8.280 nan 0.000 0.472 137 L N 4.863 126.183 121.223 0.162 0.000 2.276 137 L HA 0.393 4.733 4.340 0.000 0.000 0.286 137 L C -0.899 176.031 176.870 0.101 0.000 1.061 137 L CA -0.325 54.551 54.840 0.060 0.000 0.807 137 L CB 0.663 42.655 42.059 -0.112 0.000 1.177 137 L HN 0.352 nan 8.230 nan 0.000 0.429 138 V N 5.800 125.753 119.914 0.065 0.000 2.540 138 V HA 0.568 4.688 4.120 0.000 0.000 0.302 138 V C -0.566 175.553 176.094 0.041 0.000 1.035 138 V CA -0.709 61.629 62.300 0.064 0.000 0.873 138 V CB 2.017 33.876 31.823 0.059 0.000 0.992 138 V HN 0.511 nan 8.190 nan 0.000 0.428 139 V N 6.045 125.986 119.914 0.044 0.000 2.487 139 V HA 0.514 4.634 4.120 0.000 0.000 0.298 139 V C -0.326 175.787 176.094 0.031 0.000 1.028 139 V CA -0.490 61.830 62.300 0.033 0.000 0.860 139 V CB 1.695 33.541 31.823 0.038 0.000 0.991 139 V HN 0.632 nan 8.190 nan 0.000 0.427 140 L N 4.589 125.826 121.223 0.024 0.000 2.325 140 L HA 0.430 4.770 4.340 0.000 0.000 0.278 140 L C 1.486 178.367 176.870 0.019 0.000 1.023 140 L CA -0.708 54.145 54.840 0.022 0.000 0.811 140 L CB 1.826 43.896 42.059 0.019 0.000 1.249 140 L HN 0.644 nan 8.230 nan 0.000 0.431 141 V N 0.422 120.347 119.914 0.018 0.000 2.231 141 V HA -0.194 3.926 4.120 0.000 0.000 0.248 141 V C 0.795 176.897 176.094 0.013 0.000 1.054 141 V CA 1.213 63.523 62.300 0.016 0.000 1.015 141 V CB -0.843 30.989 31.823 0.015 0.000 0.638 141 V HN 0.726 nan 8.190 nan 0.000 0.444 142 K N 1.215 121.622 120.400 0.012 0.000 2.159 142 K HA 0.474 4.794 4.320 0.000 0.000 0.266 142 K C -2.707 173.899 176.600 0.010 0.000 0.975 142 K CA -2.024 54.269 56.287 0.010 0.000 0.865 142 K CB 1.334 33.839 32.500 0.009 0.000 1.087 142 K HN 0.171 nan 8.250 nan 0.000 0.446 143 P HA -0.008 nan 4.420 nan 0.000 0.262 143 P C -1.157 176.148 177.300 0.008 0.000 1.455 143 P CA 0.355 63.459 63.100 0.008 0.000 1.217 143 P CB 0.227 31.931 31.700 0.007 0.000 1.625 144 S N 1.749 117.454 115.700 0.009 0.000 2.584 144 S HA 0.544 5.014 4.470 0.000 0.000 0.280 144 S C 0.456 175.061 174.600 0.009 0.000 1.162 144 S CA -0.292 57.913 58.200 0.008 0.000 0.951 144 S CB 0.644 63.849 63.200 0.008 0.000 1.108 144 S HN 0.286 nan 8.310 nan 0.000 0.464 145 G N 1.919 110.724 108.800 0.009 0.000 3.342 145 G HA2 0.608 4.568 3.960 0.000 0.000 0.252 145 G HA3 0.608 4.568 3.960 0.000 0.000 0.252 145 G C 0.620 175.525 174.900 0.008 0.000 1.011 145 G CA 0.660 45.765 45.100 0.009 0.000 0.869 145 G HN 1.803 nan 8.290 nan 0.000 0.514 146 A N 0.000 122.824 122.820 0.007 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.040 52.037 0.006 0.000 0.836 146 A CB 0.000 19.003 19.000 0.005 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486