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 3fuy_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESVNTSFLSP SLVTIRDFDN GQFAVLRIGR TGFPADKGDI DLCLDKXKGV DATA SEQUENCE RDAQQSIGDD TEFGFKGPHI RIRCVDIDDK HTYNAXVYVD LIVGTGASEV DATA SEQUENCE ERETAEELAK EKLRAALQVD IADEHSCVTQ FEXKLREELL SSDSFHPDKD DATA SEQUENCE EYYKDFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.673 176.600 0.121 0.000 1.382 2 E CA 0.000 56.431 56.400 0.051 0.000 0.976 2 E CB 0.000 29.746 29.700 0.076 0.000 0.812 3 S N 1.158 116.935 115.700 0.127 0.000 2.414 3 S HA 0.101 4.571 4.470 -0.002 0.000 0.227 3 S C 0.622 175.370 174.600 0.247 0.000 1.022 3 S CA 0.427 58.738 58.200 0.186 0.000 0.958 3 S CB 0.236 63.500 63.200 0.106 0.000 0.797 3 S HN 0.186 nan 8.310 nan 0.000 0.493 4 V N 2.959 122.966 119.914 0.154 0.000 2.531 4 V HA 0.488 4.608 4.120 -0.002 0.000 0.301 4 V C -0.848 175.285 176.094 0.064 0.000 1.034 4 V CA -0.956 61.382 62.300 0.063 0.000 0.865 4 V CB 1.652 33.478 31.823 0.006 0.000 0.995 4 V HN 0.435 nan 8.190 nan 0.000 0.424 5 N N 2.811 121.512 118.700 0.002 0.000 2.446 5 N HA 0.400 5.140 4.740 -0.002 0.000 0.265 5 N C -0.799 174.670 175.510 -0.068 0.000 0.975 5 N CA -0.132 52.935 53.050 0.027 0.000 0.928 5 N CB 1.929 40.483 38.487 0.113 0.000 1.160 5 N HN 0.649 nan 8.380 nan 0.000 0.495 6 T N 1.756 116.290 114.554 -0.033 0.000 2.823 6 T HA 0.524 4.873 4.350 -0.002 0.000 0.279 6 T C -0.728 173.958 174.700 -0.023 0.000 0.998 6 T CA -0.404 61.647 62.100 -0.083 0.000 0.994 6 T CB 1.041 69.872 68.868 -0.062 0.000 0.960 6 T HN 0.377 nan 8.240 nan 0.000 0.448 7 S N 1.649 117.299 115.700 -0.083 0.000 2.548 7 S HA 0.556 5.025 4.470 -0.002 0.000 0.276 7 S C -1.156 173.419 174.600 -0.041 0.000 1.129 7 S CA -0.760 57.454 58.200 0.023 0.000 0.931 7 S CB 0.883 64.100 63.200 0.029 0.000 1.068 7 S HN 0.576 nan 8.310 nan 0.000 0.480 8 F N 2.594 122.545 119.950 0.001 0.000 2.390 8 F HA 0.337 4.863 4.527 -0.002 0.000 0.361 8 F C 1.325 177.134 175.800 0.015 0.000 1.124 8 F CA -0.517 57.488 58.000 0.007 0.000 1.149 8 F CB 0.501 39.507 39.000 0.011 0.000 1.160 8 F HN 0.504 nan 8.300 nan 0.000 0.501 9 L N 1.763 123.058 121.223 0.120 0.000 2.209 9 L HA 0.035 4.375 4.340 -0.002 0.000 0.207 9 L C 0.967 177.907 176.870 0.116 0.000 1.094 9 L CA 0.468 55.366 54.840 0.098 0.000 0.790 9 L CB -0.353 41.741 42.059 0.059 0.000 0.932 9 L HN 0.659 nan 8.230 nan 0.000 0.447 10 S N -2.939 112.851 115.700 0.150 0.000 2.688 10 S HA 0.412 4.881 4.470 -0.002 0.000 0.275 10 S C -2.417 172.333 174.600 0.251 0.000 1.175 10 S CA -1.017 57.276 58.200 0.155 0.000 0.818 10 S CB 1.244 64.506 63.200 0.103 0.000 1.157 10 S HN -0.305 nan 8.310 nan 0.000 0.482 11 P HA -0.028 nan 4.420 nan 0.000 0.218 11 P C 1.097 178.577 177.300 0.301 0.000 1.148 11 P CA 1.802 65.052 63.100 0.250 0.000 0.822 11 P CB -0.057 31.726 31.700 0.138 0.000 0.784 12 S N -2.813 113.001 115.700 0.190 0.000 2.578 12 S HA 0.274 4.743 4.470 -0.002 0.000 0.231 12 S C 0.137 174.777 174.600 0.066 0.000 0.994 12 S CA -0.398 57.883 58.200 0.134 0.000 0.956 12 S CB -0.473 62.795 63.200 0.112 0.000 0.870 12 S HN -0.031 nan 8.310 nan 0.000 0.494 13 L N 1.736 122.989 121.223 0.051 0.000 2.404 13 L HA 0.750 5.089 4.340 -0.002 0.000 0.272 13 L C -1.502 175.307 176.870 -0.102 0.000 0.980 13 L CA -0.530 54.307 54.840 -0.005 0.000 0.836 13 L CB 1.983 44.062 42.059 0.034 0.000 1.238 13 L HN 0.072 nan 8.230 nan 0.000 0.408 14 V N 2.920 122.717 119.914 -0.194 0.000 2.638 14 V HA 0.613 4.732 4.120 -0.002 0.000 0.306 14 V C -0.112 175.820 176.094 -0.269 0.000 1.052 14 V CA -0.401 61.683 62.300 -0.360 0.000 0.885 14 V CB 2.376 33.841 31.823 -0.598 0.000 0.999 14 V HN 0.824 nan 8.190 nan 0.000 0.424 15 T N 2.884 117.284 114.554 -0.257 0.000 2.837 15 T HA 0.806 5.155 4.350 -0.002 0.000 0.285 15 T C -0.621 173.805 174.700 -0.456 0.000 0.984 15 T CA -0.434 61.463 62.100 -0.337 0.000 1.049 15 T CB 1.049 69.831 68.868 -0.144 0.000 0.947 15 T HN 0.402 nan 8.240 nan 0.000 0.472 16 I N 2.695 122.851 120.570 -0.689 0.000 2.439 16 I HA 0.422 4.592 4.170 -0.002 0.000 0.283 16 I C -0.266 175.418 176.117 -0.720 0.000 1.023 16 I CA -0.958 60.017 61.300 -0.542 0.000 1.100 16 I CB 1.806 39.581 38.000 -0.374 0.000 1.238 16 I HN 0.516 nan 8.210 nan 0.000 0.445 17 R N 4.881 125.061 120.500 -0.533 0.000 2.265 17 R HA 0.301 4.640 4.340 -0.002 0.000 0.328 17 R C -0.910 175.137 176.300 -0.422 0.000 0.969 17 R CA -0.352 55.462 56.100 -0.476 0.000 0.832 17 R CB 0.719 30.755 30.300 -0.439 0.000 1.139 17 R HN 0.422 nan 8.270 nan 0.000 0.457 18 D N 5.270 125.495 120.400 -0.291 0.000 2.443 18 D HA 0.090 4.729 4.640 -0.002 0.000 0.221 18 D C 0.199 176.432 176.300 -0.111 0.000 1.097 18 D CA -0.367 53.541 54.000 -0.154 0.000 0.865 18 D CB 0.244 41.002 40.800 -0.070 0.000 1.034 18 D HN 0.470 nan 8.370 nan 0.000 0.511 19 F N 1.675 121.636 119.950 0.019 0.000 2.113 19 F HA -0.123 4.404 4.527 0.000 0.000 0.297 19 F C 2.034 177.851 175.800 0.028 0.000 1.103 19 F CA 0.860 58.876 58.000 0.028 0.000 1.248 19 F CB -0.108 38.904 39.000 0.020 0.000 0.999 19 F HN 0.312 nan 8.300 nan 0.000 0.475 20 D N -0.253 120.278 120.400 0.218 0.000 2.123 20 D HA -0.156 4.484 4.640 -0.002 0.000 0.196 20 D C 1.631 177.985 176.300 0.091 0.000 0.992 20 D CA 1.227 55.304 54.000 0.128 0.000 0.833 20 D CB -0.447 40.408 40.800 0.092 0.000 0.954 20 D HN 0.248 nan 8.370 nan 0.000 0.455 21 N N -0.297 118.446 118.700 0.072 0.000 2.336 21 N HA 0.088 4.827 4.740 -0.002 0.000 0.189 21 N C 0.742 176.289 175.510 0.061 0.000 1.113 21 N CA 0.647 53.728 53.050 0.052 0.000 0.858 21 N CB 0.983 39.489 38.487 0.031 0.000 0.970 21 N HN 0.136 nan 8.380 nan 0.000 0.471 22 G N 1.705 110.553 108.800 0.080 0.000 2.333 22 G HA2 -0.273 3.687 3.960 -0.002 0.000 0.296 22 G HA3 -0.273 3.687 3.960 -0.002 0.000 0.296 22 G C -0.287 174.671 174.900 0.096 0.000 1.059 22 G CA 0.269 45.428 45.100 0.098 0.000 1.050 22 G HN 0.373 nan 8.290 nan 0.000 0.508 23 Q N -1.690 118.147 119.800 0.061 0.000 2.433 23 Q HA 0.802 5.141 4.340 -0.002 0.000 0.279 23 Q C -1.147 174.906 176.000 0.090 0.000 1.105 23 Q CA -0.998 54.859 55.803 0.091 0.000 0.815 23 Q CB 2.388 31.157 28.738 0.052 0.000 1.403 23 Q HN 0.388 nan 8.270 nan 0.000 0.435 24 F N 0.484 120.422 119.950 -0.020 0.000 2.561 24 F HA 0.752 5.278 4.527 -0.002 0.000 0.313 24 F C -1.569 174.235 175.800 0.006 0.000 1.126 24 F CA -0.415 57.508 58.000 -0.127 0.000 0.918 24 F CB 1.565 40.359 39.000 -0.343 0.000 1.199 24 F HN 0.613 nan 8.300 nan 0.000 0.444 25 A N 4.418 126.983 122.820 -0.425 0.000 2.475 25 A HA 0.783 5.102 4.320 -0.002 0.000 0.301 25 A C -1.905 175.480 177.584 -0.332 0.000 1.059 25 A CA -0.749 51.199 52.037 -0.147 0.000 0.710 25 A CB 1.653 20.580 19.000 -0.122 0.000 1.288 25 A HN 0.536 nan 8.150 nan 0.000 0.408 26 V N 2.063 121.940 119.914 -0.063 0.000 2.407 26 V HA 0.411 4.530 4.120 -0.002 0.000 0.278 26 V C -0.370 175.660 176.094 -0.106 0.000 1.037 26 V CA -0.405 61.854 62.300 -0.069 0.000 0.900 26 V CB 1.122 33.011 31.823 0.110 0.000 0.983 26 V HN 0.770 nan 8.190 nan 0.000 0.459 27 L N 6.824 127.966 121.223 -0.135 0.000 2.282 27 L HA 0.604 4.943 4.340 -0.002 0.000 0.288 27 L C -0.077 176.753 176.870 -0.067 0.000 1.033 27 L CA 0.144 54.916 54.840 -0.113 0.000 0.807 27 L CB 0.902 42.866 42.059 -0.159 0.000 1.209 27 L HN 0.590 nan 8.230 nan 0.000 0.423 28 R N 5.724 126.210 120.500 -0.024 0.000 2.561 28 R HA 0.528 4.867 4.340 -0.002 0.000 0.297 28 R C -0.965 175.340 176.300 0.009 0.000 0.969 28 R CA -0.844 55.262 56.100 0.010 0.000 0.879 28 R CB 1.692 32.022 30.300 0.051 0.000 1.178 28 R HN 0.530 nan 8.270 nan 0.000 0.445 29 I N 3.852 124.434 120.570 0.020 0.000 2.234 29 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 29 I C 1.405 177.513 176.117 -0.015 0.000 1.131 29 I CA 0.203 61.511 61.300 0.014 0.000 1.335 29 I CB -0.127 37.911 38.000 0.064 0.000 1.511 29 I HN 0.902 nan 8.210 nan 0.000 0.588 30 G N 3.894 112.685 108.800 -0.014 0.000 2.404 30 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 30 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 30 G C 1.720 176.588 174.900 -0.054 0.000 1.174 30 G CA 0.272 45.366 45.100 -0.010 0.000 0.780 30 G HN 0.439 nan 8.290 nan 0.000 0.537 31 R N 0.032 120.477 120.500 -0.093 0.000 2.066 31 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 31 R C 2.884 179.051 176.300 -0.222 0.000 1.131 31 R CA 2.019 58.041 56.100 -0.132 0.000 0.955 31 R CB -0.318 29.900 30.300 -0.137 0.000 0.851 31 R HN 0.500 nan 8.270 nan 0.000 0.432 32 T N -3.968 110.355 114.554 -0.384 0.000 3.044 32 T HA 0.168 4.517 4.350 -0.002 0.000 0.255 32 T C 1.351 175.796 174.700 -0.425 0.000 1.073 32 T CA 0.527 62.194 62.100 -0.721 0.000 1.125 32 T CB 0.404 68.188 68.868 -1.806 0.000 0.908 32 T HN 0.408 nan 8.240 nan 0.000 0.480 33 G N 1.535 110.224 108.800 -0.186 0.000 2.179 33 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.257 33 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.257 33 G C -0.138 174.884 174.900 0.204 0.000 1.010 33 G CA -0.052 45.061 45.100 0.021 0.000 0.736 33 G HN 0.481 nan 8.290 nan 0.000 0.513 34 F N 0.626 120.602 119.950 0.043 0.000 2.410 34 F HA 0.436 4.962 4.527 -0.002 0.000 0.334 34 F C -1.408 174.435 175.800 0.073 0.000 1.134 34 F CA -3.085 54.945 58.000 0.050 0.000 1.227 34 F CB 0.121 39.150 39.000 0.047 0.000 1.194 34 F HN -0.118 nan 8.300 nan 0.000 0.571 35 P HA 0.162 nan 4.420 nan 0.000 0.267 35 P C -0.844 176.601 177.300 0.241 0.000 1.205 35 P CA -0.332 62.898 63.100 0.216 0.000 0.765 35 P CB 0.292 32.065 31.700 0.122 0.000 0.828 36 A N 3.375 126.369 122.820 0.291 0.000 2.520 36 A HA 0.281 4.600 4.320 -0.002 0.000 0.245 36 A C 0.494 178.243 177.584 0.275 0.000 1.072 36 A CA 0.090 52.273 52.037 0.244 0.000 0.761 36 A CB -0.474 18.602 19.000 0.126 0.000 1.004 36 A HN 0.625 nan 8.150 nan 0.000 0.499 37 D N 1.227 121.737 120.400 0.184 0.000 2.494 37 D HA 0.243 4.882 4.640 -0.002 0.000 0.259 37 D C 0.846 177.223 176.300 0.129 0.000 1.109 37 D CA -0.680 53.409 54.000 0.148 0.000 1.040 37 D CB 0.607 41.464 40.800 0.095 0.000 1.175 37 D HN 0.357 nan 8.370 nan 0.000 0.584 38 K N -0.687 119.775 120.400 0.102 0.000 2.103 38 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 38 K C 1.928 178.574 176.600 0.078 0.000 1.048 38 K CA 1.492 57.831 56.287 0.087 0.000 0.930 38 K CB -0.669 31.873 32.500 0.070 0.000 0.716 38 K HN 0.585 nan 8.250 nan 0.000 0.444 39 G N 1.180 110.029 108.800 0.082 0.000 2.421 39 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 39 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 39 G C 1.015 175.953 174.900 0.064 0.000 1.171 39 G CA 1.041 46.200 45.100 0.099 0.000 0.775 39 G HN 0.302 nan 8.290 nan 0.000 0.543 40 D N 0.762 121.224 120.400 0.103 0.000 2.133 40 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 40 D C 2.492 178.781 176.300 -0.019 0.000 0.997 40 D CA 0.769 54.822 54.000 0.088 0.000 0.840 40 D CB -0.190 40.678 40.800 0.114 0.000 0.947 40 D HN 0.384 nan 8.370 nan 0.000 0.452 41 I N 0.652 121.215 120.570 -0.011 0.000 2.252 41 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 41 I C 2.115 178.196 176.117 -0.061 0.000 1.102 41 I CA 0.984 62.253 61.300 -0.051 0.000 1.385 41 I CB -0.104 37.878 38.000 -0.030 0.000 1.064 41 I HN -0.135 nan 8.210 nan 0.000 0.414 42 D N 0.969 121.349 120.400 -0.033 0.000 2.144 42 D HA -0.214 4.425 4.640 -0.002 0.000 0.199 42 D C 2.208 178.407 176.300 -0.168 0.000 0.984 42 D CA 1.026 55.018 54.000 -0.013 0.000 0.834 42 D CB 0.007 40.890 40.800 0.139 0.000 0.955 42 D HN 0.258 nan 8.370 nan 0.000 0.465 43 L N -0.366 120.600 121.223 -0.428 0.000 2.012 43 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 43 L C 2.457 179.195 176.870 -0.220 0.000 1.073 43 L CA 1.576 56.091 54.840 -0.542 0.000 0.748 43 L CB -0.490 41.321 42.059 -0.413 0.000 0.891 43 L HN 0.287 nan 8.230 nan 0.000 0.431 44 C N 0.078 119.282 119.300 -0.160 0.000 2.413 44 C HA -0.186 4.273 4.460 -0.002 0.000 0.276 44 C C 2.701 177.635 174.990 -0.094 0.000 1.236 44 C CA 1.126 60.071 59.018 -0.121 0.000 1.735 44 C CB -1.076 26.589 27.740 -0.124 0.000 2.031 44 C HN 0.599 nan 8.230 nan 0.000 0.474 45 L N 0.497 121.672 121.223 -0.079 0.000 2.079 45 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 45 L C 2.377 179.234 176.870 -0.022 0.000 1.081 45 L CA 1.872 56.684 54.840 -0.047 0.000 0.752 45 L CB -0.797 41.248 42.059 -0.024 0.000 0.896 45 L HN 0.339 nan 8.230 nan 0.000 0.433 46 D N -0.349 120.048 120.400 -0.005 0.000 2.117 46 D HA -0.075 4.565 4.640 -0.002 0.000 0.197 46 D C 1.222 177.520 176.300 -0.003 0.000 0.987 46 D CA 0.949 54.967 54.000 0.029 0.000 0.829 46 D CB 0.029 40.896 40.800 0.112 0.000 0.961 46 D HN 0.087 nan 8.370 nan 0.000 0.460 50 G N 1.466 110.250 108.800 -0.028 0.000 2.440 50 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 50 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 50 G C 1.308 176.173 174.900 -0.059 0.000 1.154 50 G CA 1.368 46.442 45.100 -0.043 0.000 0.767 50 G HN 0.112 nan 8.290 nan 0.000 0.552 51 V N 2.017 121.896 119.914 -0.058 0.000 2.307 51 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 51 V C 2.960 179.036 176.094 -0.030 0.000 1.045 51 V CA 2.338 64.604 62.300 -0.056 0.000 1.024 51 V CB -0.547 31.250 31.823 -0.043 0.000 0.651 51 V HN 0.627 nan 8.190 nan 0.000 0.449 52 R N 0.387 120.877 120.500 -0.016 0.000 2.115 52 R HA -0.128 4.211 4.340 -0.002 0.000 0.230 52 R C 1.667 177.956 176.300 -0.019 0.000 1.111 52 R CA 1.806 57.901 56.100 -0.008 0.000 0.976 52 R CB -0.675 29.626 30.300 0.001 0.000 0.870 52 R HN 0.377 nan 8.270 nan 0.000 0.445 53 D N 1.686 122.072 120.400 -0.023 0.000 2.117 53 D HA -0.068 4.571 4.640 -0.002 0.000 0.198 53 D C 2.051 178.332 176.300 -0.031 0.000 0.982 53 D CA 1.734 55.719 54.000 -0.025 0.000 0.828 53 D CB -0.301 40.484 40.800 -0.023 0.000 0.967 53 D HN 0.398 nan 8.370 nan 0.000 0.464 54 A N 0.774 123.569 122.820 -0.042 0.000 1.908 54 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 54 A C 2.166 179.734 177.584 -0.028 0.000 1.181 54 A CA 2.035 54.043 52.037 -0.048 0.000 0.627 54 A CB -0.687 18.263 19.000 -0.083 0.000 0.818 54 A HN 0.186 nan 8.150 nan 0.000 0.445 55 Q N -0.560 119.228 119.800 -0.019 0.000 2.050 55 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 55 Q C 2.145 178.129 176.000 -0.026 0.000 0.980 55 Q CA 2.377 58.176 55.803 -0.005 0.000 0.840 55 Q CB -0.425 28.315 28.738 0.002 0.000 0.898 55 Q HN 0.599 nan 8.270 nan 0.000 0.424 56 Q N -0.478 119.300 119.800 -0.037 0.000 2.181 56 Q HA -0.053 4.286 4.340 -0.002 0.000 0.205 56 Q C 1.970 177.955 176.000 -0.026 0.000 0.980 56 Q CA 2.025 57.801 55.803 -0.045 0.000 0.862 56 Q CB -0.472 28.244 28.738 -0.037 0.000 0.905 56 Q HN 0.420 nan 8.270 nan 0.000 0.429 57 S N -0.621 115.069 115.700 -0.017 0.000 2.428 57 S HA 0.057 4.526 4.470 -0.002 0.000 0.230 57 S C 1.613 176.216 174.600 0.004 0.000 1.014 57 S CA 0.723 58.918 58.200 -0.009 0.000 0.957 57 S CB -0.040 63.153 63.200 -0.013 0.000 0.784 57 S HN 0.400 nan 8.310 nan 0.000 0.499 58 I N 0.415 120.993 120.570 0.014 0.000 2.852 58 I HA 0.172 4.341 4.170 -0.002 0.000 0.264 58 I C 1.121 177.285 176.117 0.079 0.000 1.179 58 I CA 0.426 61.749 61.300 0.038 0.000 1.480 58 I CB 0.168 38.196 38.000 0.046 0.000 1.111 58 I HN 0.337 nan 8.210 nan 0.000 0.441 59 G N 0.860 109.703 108.800 0.072 0.000 2.368 59 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.301 59 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.301 59 G C -1.752 173.088 174.900 -0.100 0.000 1.640 59 G CA -0.807 44.361 45.100 0.114 0.000 0.941 59 G HN -0.062 nan 8.290 nan 0.000 0.695 60 D N 0.839 121.143 120.400 -0.161 0.000 2.346 60 D HA 0.285 4.924 4.640 -0.002 0.000 0.260 60 D C 1.253 177.068 176.300 -0.808 0.000 1.252 60 D CA -0.105 53.702 54.000 -0.322 0.000 0.895 60 D CB 0.991 41.702 40.800 -0.149 0.000 1.097 60 D HN 0.386 nan 8.370 nan 0.000 0.489 61 D N 1.278 121.146 120.400 -0.886 0.000 2.336 61 D HA -0.101 4.538 4.640 -0.002 0.000 0.229 61 D C 1.228 177.285 176.300 -0.406 0.000 1.061 61 D CA 0.336 53.663 54.000 -1.122 0.000 0.875 61 D CB -0.302 40.149 40.800 -0.582 0.000 0.904 61 D HN 0.411 nan 8.370 nan 0.000 0.525 62 T N -2.586 111.816 114.554 -0.254 0.000 2.983 62 T HA -0.031 4.318 4.350 -0.002 0.000 0.250 62 T C 0.838 175.545 174.700 0.012 0.000 1.037 62 T CA -0.189 61.870 62.100 -0.068 0.000 1.142 62 T CB -0.302 68.545 68.868 -0.036 0.000 0.876 62 T HN 0.021 nan 8.240 nan 0.000 0.455 63 E N 1.876 122.074 120.200 -0.003 0.000 2.708 63 E HA -0.001 4.348 4.350 -0.002 0.000 0.260 63 E C -0.581 176.127 176.600 0.180 0.000 0.937 63 E CA -0.054 56.403 56.400 0.095 0.000 0.953 63 E CB 0.223 29.976 29.700 0.089 0.000 0.915 63 E HN 0.478 nan 8.360 nan 0.000 0.487 64 F N 1.442 121.440 119.950 0.080 0.000 2.529 64 F HA 0.263 4.790 4.527 -0.001 0.000 0.365 64 F C 1.461 177.327 175.800 0.110 0.000 1.102 64 F CA 1.210 59.268 58.000 0.096 0.000 1.271 64 F CB 0.495 39.536 39.000 0.068 0.000 1.120 64 F HN 0.625 nan 8.300 nan 0.000 0.579 65 G N 4.786 113.111 108.800 -0.792 0.000 2.176 65 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.253 65 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.253 65 G C 0.254 175.051 174.900 -0.170 0.000 0.979 65 G CA -0.116 44.652 45.100 -0.553 0.000 0.641 65 G HN 0.889 nan 8.290 nan 0.000 0.530 66 F N 1.724 121.567 119.950 -0.178 0.000 2.579 66 F HA 0.294 4.820 4.527 -0.001 0.000 0.397 66 F C 1.347 177.063 175.800 -0.140 0.000 1.027 66 F CA 1.019 58.946 58.000 -0.122 0.000 1.217 66 F CB 0.537 39.484 39.000 -0.087 0.000 0.986 66 F HN 0.096 nan 8.300 nan 0.000 0.551 67 K N 4.548 124.461 120.400 -0.811 0.000 2.374 67 K HA 0.378 4.697 4.320 -0.002 0.000 0.196 67 K C 0.745 176.837 176.600 -0.848 0.000 1.023 67 K CA 0.341 56.245 56.287 -0.638 0.000 1.103 67 K CB -0.119 32.154 32.500 -0.378 0.000 0.848 67 K HN 1.004 nan 8.250 nan 0.000 0.528 68 G N 2.462 110.233 108.800 -1.714 0.000 2.728 68 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.294 68 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.294 68 G C -2.826 171.683 174.900 -0.652 0.000 1.342 68 G CA -1.070 43.354 45.100 -1.127 0.000 0.866 68 G HN 0.005 nan 8.290 nan 0.000 0.534 69 P HA 0.361 nan 4.420 nan 0.000 0.276 69 P C -0.648 176.656 177.300 0.007 0.000 1.252 69 P CA -0.327 62.695 63.100 -0.129 0.000 0.802 69 P CB 0.572 32.252 31.700 -0.034 0.000 1.035 70 H N 0.774 119.943 119.070 0.165 0.000 2.473 70 H HA 0.415 4.970 4.556 -0.002 0.000 0.327 70 H C 0.002 175.396 175.328 0.110 0.000 1.105 70 H CA -0.312 55.866 56.048 0.216 0.000 1.280 70 H CB 1.091 31.003 29.762 0.249 0.000 1.450 70 H HN 0.269 nan 8.280 nan 0.000 0.492 71 I N 4.534 125.223 120.570 0.198 0.000 2.355 71 I HA 0.278 4.447 4.170 -0.002 0.000 0.288 71 I C -0.078 176.096 176.117 0.095 0.000 0.999 71 I CA -0.730 60.632 61.300 0.103 0.000 1.163 71 I CB 0.897 38.922 38.000 0.040 0.000 1.316 71 I HN 0.249 nan 8.210 nan 0.000 0.454 72 R N 6.189 126.733 120.500 0.072 0.000 2.561 72 R HA 0.549 4.888 4.340 -0.002 0.000 0.297 72 R C -0.717 175.605 176.300 0.037 0.000 0.969 72 R CA -0.928 55.214 56.100 0.070 0.000 0.879 72 R CB 2.703 33.051 30.300 0.080 0.000 1.178 72 R HN 0.645 nan 8.270 nan 0.000 0.445 73 I N 2.538 123.137 120.570 0.048 0.000 2.638 73 I HA 0.106 4.275 4.170 -0.002 0.000 0.286 73 I C 0.740 176.875 176.117 0.031 0.000 1.088 73 I CA 0.034 61.347 61.300 0.023 0.000 1.397 73 I CB 0.668 38.676 38.000 0.012 0.000 1.414 73 I HN 0.431 nan 8.210 nan 0.000 0.566 74 R N 4.340 124.797 120.500 -0.072 0.000 2.302 74 R HA 0.274 4.613 4.340 -0.002 0.000 0.187 74 R C -0.406 175.747 176.300 -0.244 0.000 0.904 74 R CA 0.279 56.256 56.100 -0.205 0.000 1.105 74 R CB -0.034 30.010 30.300 -0.426 0.000 1.239 74 R HN 0.643 nan 8.270 nan 0.000 0.620 75 C N 0.707 119.770 119.300 -0.396 0.000 2.985 75 C HA 0.666 5.125 4.460 -0.002 0.000 0.332 75 C C -1.237 173.694 174.990 -0.100 0.000 1.164 75 C CA -0.548 58.243 59.018 -0.379 0.000 1.347 75 C CB 1.620 28.756 27.740 -1.006 0.000 1.764 75 C HN 0.105 nan 8.230 nan 0.000 0.489 76 V N 5.021 124.894 119.914 -0.069 0.000 2.350 76 V HA 0.400 4.519 4.120 -0.002 0.000 0.285 76 V C -0.551 175.539 176.094 -0.006 0.000 1.014 76 V CA 0.009 62.285 62.300 -0.039 0.000 0.831 76 V CB 1.382 33.155 31.823 -0.083 0.000 1.000 76 V HN 0.868 nan 8.190 nan 0.000 0.433 77 D N 5.228 125.662 120.400 0.056 0.000 2.373 77 D HA 0.407 5.046 4.640 -0.002 0.000 0.227 77 D C -0.346 175.942 176.300 -0.020 0.000 1.091 77 D CA -0.206 53.835 54.000 0.068 0.000 0.840 77 D CB 1.123 42.053 40.800 0.216 0.000 1.060 77 D HN 0.402 nan 8.370 nan 0.000 0.502 78 I N 2.739 123.277 120.570 -0.053 0.000 2.365 78 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 78 I C 0.198 176.262 176.117 -0.089 0.000 1.004 78 I CA -0.634 60.596 61.300 -0.117 0.000 1.311 78 I CB 1.398 39.325 38.000 -0.121 0.000 1.401 78 I HN 0.261 nan 8.210 nan 0.000 0.491 79 D N 6.523 126.855 120.400 -0.112 0.000 2.454 79 D HA 0.117 4.756 4.640 -0.002 0.000 0.225 79 D C -0.241 176.032 176.300 -0.046 0.000 1.081 79 D CA -0.478 53.470 54.000 -0.086 0.000 0.864 79 D CB 0.847 41.606 40.800 -0.069 0.000 1.040 79 D HN 0.488 nan 8.370 nan 0.000 0.517 80 D N 2.703 123.095 120.400 -0.014 0.000 2.559 80 D HA 0.046 4.685 4.640 -0.002 0.000 0.234 80 D C 1.055 177.372 176.300 0.028 0.000 1.226 80 D CA -0.341 53.739 54.000 0.134 0.000 0.830 80 D CB 0.463 41.441 40.800 0.298 0.000 1.028 80 D HN 0.355 nan 8.370 nan 0.000 0.492 81 K N 0.037 120.362 120.400 -0.125 0.000 1.975 81 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 81 K C 1.259 177.724 176.600 -0.226 0.000 1.041 81 K CA 1.097 57.219 56.287 -0.276 0.000 0.942 81 K CB 0.150 32.371 32.500 -0.466 0.000 0.729 81 K HN 0.101 nan 8.250 nan 0.000 0.439 82 H N -0.805 118.299 119.070 0.056 0.000 2.368 82 H HA 0.111 4.666 4.556 -0.001 0.000 0.311 82 H C 0.808 176.184 175.328 0.080 0.000 1.042 82 H CA 1.276 57.363 56.048 0.065 0.000 1.377 82 H CB -0.089 29.700 29.762 0.044 0.000 1.473 82 H HN 0.339 nan 8.280 nan 0.000 0.593 83 T N -1.898 112.779 114.554 0.204 0.000 2.938 83 T HA 0.301 4.650 4.350 -0.002 0.000 0.285 83 T C -0.688 174.136 174.700 0.207 0.000 1.028 83 T CA -0.838 61.367 62.100 0.175 0.000 1.005 83 T CB 1.719 70.670 68.868 0.139 0.000 1.157 83 T HN 0.027 nan 8.240 nan 0.000 0.550 84 Y N 2.053 122.384 120.300 0.051 0.000 2.504 84 Y HA 0.470 5.019 4.550 -0.002 0.000 0.351 84 Y C -0.495 175.423 175.900 0.031 0.000 0.988 84 Y CA -1.213 56.911 58.100 0.041 0.000 1.239 84 Y CB -0.484 38.007 38.460 0.052 0.000 1.128 84 Y HN 0.693 nan 8.280 nan 0.000 0.525 85 N N 3.117 121.715 118.700 -0.170 0.000 2.312 85 N HA 0.867 5.606 4.740 -0.002 0.000 0.296 85 N C -1.330 174.016 175.510 -0.274 0.000 1.193 85 N CA -0.788 52.156 53.050 -0.177 0.000 0.773 85 N CB 2.017 40.461 38.487 -0.072 0.000 1.435 85 N HN 0.535 nan 8.380 nan 0.000 0.484 89 Y N 3.961 124.228 120.300 -0.054 0.000 2.350 89 Y HA 0.665 5.214 4.550 -0.002 0.000 0.340 89 Y C 0.463 176.331 175.900 -0.053 0.000 1.006 89 Y CA -0.649 57.434 58.100 -0.028 0.000 1.166 89 Y CB 1.784 40.177 38.460 -0.112 0.000 1.168 89 Y HN 0.600 nan 8.280 nan 0.000 0.502 90 V N -0.413 119.591 119.914 0.150 0.000 2.914 90 V HA 0.674 4.793 4.120 -0.002 0.000 0.314 90 V C -1.002 175.144 176.094 0.087 0.000 1.084 90 V CA -0.968 61.380 62.300 0.080 0.000 0.963 90 V CB 2.305 34.158 31.823 0.050 0.000 1.025 90 V HN 0.477 nan 8.190 nan 0.000 0.432 91 D N 2.413 122.829 120.400 0.026 0.000 2.192 91 D HA 0.622 5.261 4.640 -0.002 0.000 0.246 91 D C -0.828 175.479 176.300 0.012 0.000 1.042 91 D CA 0.011 54.005 54.000 -0.011 0.000 0.847 91 D CB 2.036 42.758 40.800 -0.131 0.000 1.186 91 D HN 0.732 nan 8.370 nan 0.000 0.461 92 L N 3.186 124.421 121.223 0.020 0.000 2.280 92 L HA 0.489 4.828 4.340 -0.002 0.000 0.287 92 L C -1.085 175.797 176.870 0.020 0.000 1.023 92 L CA -0.269 54.593 54.840 0.037 0.000 0.819 92 L CB 0.568 42.653 42.059 0.042 0.000 1.212 92 L HN 0.320 nan 8.230 nan 0.000 0.420 93 I N 6.660 127.269 120.570 0.065 0.000 2.355 93 I HA 0.415 4.584 4.170 -0.002 0.000 0.288 93 I C -0.156 175.986 176.117 0.041 0.000 0.999 93 I CA -0.866 60.468 61.300 0.057 0.000 1.163 93 I CB 1.494 39.576 38.000 0.136 0.000 1.316 93 I HN 0.454 nan 8.210 nan 0.000 0.454 94 V N 2.528 122.425 119.914 -0.028 0.000 2.975 94 V HA 0.838 4.957 4.120 -0.002 0.000 0.318 94 V C 0.555 176.578 176.094 -0.118 0.000 1.077 94 V CA -0.683 61.571 62.300 -0.076 0.000 1.000 94 V CB 1.439 33.221 31.823 -0.069 0.000 1.066 94 V HN 0.735 nan 8.190 nan 0.000 0.452 95 G N 1.066 109.775 108.800 -0.152 0.000 2.442 95 G HA2 0.378 4.338 3.960 -0.002 0.000 0.249 95 G HA3 0.378 4.338 3.960 -0.002 0.000 0.249 95 G C 1.011 175.839 174.900 -0.120 0.000 1.263 95 G CA 0.386 45.385 45.100 -0.167 0.000 0.846 95 G HN 1.427 nan 8.290 nan 0.000 0.555 96 T N -0.076 114.411 114.554 -0.112 0.000 2.822 96 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 96 T C 1.987 176.648 174.700 -0.065 0.000 1.064 96 T CA 1.329 63.384 62.100 -0.075 0.000 1.131 96 T CB -0.102 68.730 68.868 -0.061 0.000 0.858 96 T HN 0.652 nan 8.240 nan 0.000 0.483 97 G N 0.763 109.518 108.800 -0.076 0.000 3.383 97 G HA2 0.542 4.501 3.960 -0.002 0.000 0.251 97 G HA3 0.542 4.501 3.960 -0.002 0.000 0.251 97 G C 0.274 175.134 174.900 -0.067 0.000 1.203 97 G CA -0.089 44.971 45.100 -0.065 0.000 0.852 97 G HN 0.838 nan 8.290 nan 0.000 0.531 98 A N 0.770 123.549 122.820 -0.069 0.000 2.309 98 A HA 0.674 4.993 4.320 -0.002 0.000 0.298 98 A C 0.784 178.338 177.584 -0.049 0.000 1.165 98 A CA -0.137 51.861 52.037 -0.066 0.000 0.821 98 A CB 0.664 19.620 19.000 -0.075 0.000 1.102 98 A HN 0.683 nan 8.150 nan 0.000 0.500 99 S N 1.331 117.005 115.700 -0.044 0.000 2.603 99 S HA 0.222 4.691 4.470 -0.002 0.000 0.268 99 S C 0.951 175.533 174.600 -0.030 0.000 1.317 99 S CA 0.387 58.567 58.200 -0.034 0.000 1.012 99 S CB 1.008 64.190 63.200 -0.031 0.000 0.926 99 S HN 0.797 nan 8.310 nan 0.000 0.539 100 E N 1.007 121.192 120.200 -0.024 0.000 2.136 100 E HA -0.197 4.152 4.350 -0.002 0.000 0.208 100 E C 1.621 178.210 176.600 -0.020 0.000 1.035 100 E CA 2.081 58.469 56.400 -0.020 0.000 0.838 100 E CB -0.777 28.913 29.700 -0.016 0.000 0.748 100 E HN 0.536 nan 8.360 nan 0.000 0.459 101 V N 0.132 120.034 119.914 -0.020 0.000 2.453 101 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 101 V C 1.883 177.964 176.094 -0.023 0.000 1.048 101 V CA 2.263 64.552 62.300 -0.019 0.000 1.049 101 V CB -0.326 31.486 31.823 -0.018 0.000 0.672 101 V HN 0.333 nan 8.190 nan 0.000 0.457 102 E N -0.613 119.570 120.200 -0.029 0.000 2.204 102 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 102 E C 2.395 178.973 176.600 -0.037 0.000 0.990 102 E CA 1.036 57.414 56.400 -0.037 0.000 0.821 102 E CB -0.046 29.625 29.700 -0.049 0.000 0.750 102 E HN 0.565 nan 8.360 nan 0.000 0.477 103 R N 0.572 121.053 120.500 -0.032 0.000 2.062 103 R HA -0.065 4.274 4.340 -0.002 0.000 0.226 103 R C 2.159 178.449 176.300 -0.017 0.000 1.125 103 R CA 1.035 57.119 56.100 -0.027 0.000 0.966 103 R CB -0.146 30.139 30.300 -0.025 0.000 0.861 103 R HN 0.155 nan 8.270 nan 0.000 0.433 104 E N -0.006 120.185 120.200 -0.014 0.000 2.118 104 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 104 E C 1.833 178.430 176.600 -0.005 0.000 0.992 104 E CA 1.652 58.048 56.400 -0.007 0.000 0.804 104 E CB -0.020 29.675 29.700 -0.008 0.000 0.741 104 E HN 0.274 nan 8.360 nan 0.000 0.458 105 T N 0.582 115.129 114.554 -0.011 0.000 2.737 105 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 105 T C 1.988 176.683 174.700 -0.009 0.000 1.038 105 T CA 1.183 63.277 62.100 -0.010 0.000 1.144 105 T CB -0.206 68.652 68.868 -0.016 0.000 0.866 105 T HN 0.256 nan 8.240 nan 0.000 0.434 106 A N 1.558 124.369 122.820 -0.015 0.000 1.902 106 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 106 A C 2.176 179.763 177.584 0.004 0.000 1.181 106 A CA 1.617 53.646 52.037 -0.013 0.000 0.623 106 A CB -0.534 18.450 19.000 -0.027 0.000 0.818 106 A HN 0.569 nan 8.150 nan 0.000 0.443 107 E N -0.445 119.760 120.200 0.009 0.000 2.077 107 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 107 E C 1.992 178.614 176.600 0.037 0.000 0.989 107 E CA 1.208 57.623 56.400 0.026 0.000 0.800 107 E CB -0.085 29.628 29.700 0.021 0.000 0.746 107 E HN 0.521 nan 8.360 nan 0.000 0.452 108 E N 0.579 120.794 120.200 0.025 0.000 2.072 108 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 108 E C 2.159 178.775 176.600 0.028 0.000 0.982 108 E CA 0.411 56.828 56.400 0.029 0.000 0.803 108 E CB -0.256 29.454 29.700 0.017 0.000 0.755 108 E HN 0.143 nan 8.360 nan 0.000 0.453 109 L N 1.171 122.403 121.223 0.016 0.000 2.017 109 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 109 L C 2.221 179.096 176.870 0.008 0.000 1.073 109 L CA 2.134 56.980 54.840 0.010 0.000 0.745 109 L CB -0.851 41.211 42.059 0.004 0.000 0.894 109 L HN 0.054 nan 8.230 nan 0.000 0.432 110 A N -0.649 122.178 122.820 0.012 0.000 1.883 110 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 110 A C 2.333 179.912 177.584 -0.009 0.000 1.186 110 A CA 2.101 54.138 52.037 0.000 0.000 0.624 110 A CB -0.568 18.442 19.000 0.016 0.000 0.822 110 A HN 0.517 nan 8.150 nan 0.000 0.444 111 K N -0.684 119.753 120.400 0.061 0.000 2.097 111 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 111 K C 2.148 178.797 176.600 0.081 0.000 1.049 111 K CA 1.442 57.821 56.287 0.154 0.000 0.933 111 K CB -0.159 32.477 32.500 0.227 0.000 0.717 111 K HN 0.733 nan 8.250 nan 0.000 0.442 112 E N 1.249 121.475 120.200 0.044 0.000 2.038 112 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 112 E C 1.745 178.334 176.600 -0.018 0.000 1.000 112 E CA 1.265 57.678 56.400 0.021 0.000 0.803 112 E CB 0.235 29.944 29.700 0.015 0.000 0.750 112 E HN 0.038 nan 8.360 nan 0.000 0.448 113 K N 0.427 120.804 120.400 -0.038 0.000 2.103 113 K HA -0.138 4.182 4.320 -0.002 0.000 0.207 113 K C 2.300 178.828 176.600 -0.119 0.000 1.048 113 K CA 0.909 57.160 56.287 -0.062 0.000 0.930 113 K CB -0.456 32.012 32.500 -0.053 0.000 0.716 113 K HN 0.304 nan 8.250 nan 0.000 0.444 114 L N 0.263 121.359 121.223 -0.211 0.000 2.109 114 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 114 L C 2.664 179.326 176.870 -0.347 0.000 1.086 114 L CA 0.885 55.478 54.840 -0.411 0.000 0.760 114 L CB -0.258 41.281 42.059 -0.867 0.000 0.910 114 L HN 0.132 nan 8.230 nan 0.000 0.437 115 R N -0.151 120.249 120.500 -0.167 0.000 2.091 115 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 115 R C 2.384 178.672 176.300 -0.020 0.000 1.136 115 R CA 1.472 57.576 56.100 0.007 0.000 0.959 115 R CB -0.408 29.953 30.300 0.103 0.000 0.856 115 R HN 0.372 nan 8.270 nan 0.000 0.437 116 A N 0.869 123.667 122.820 -0.037 0.000 1.855 116 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 116 A C 2.325 179.884 177.584 -0.041 0.000 1.191 116 A CA 1.578 53.599 52.037 -0.028 0.000 0.613 116 A CB -0.684 18.302 19.000 -0.024 0.000 0.829 116 A HN 0.397 nan 8.150 nan 0.000 0.442 117 A N -0.558 122.221 122.820 -0.069 0.000 1.930 117 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 117 A C 1.970 179.515 177.584 -0.064 0.000 1.175 117 A CA 1.344 53.343 52.037 -0.065 0.000 0.627 117 A CB -0.488 18.464 19.000 -0.080 0.000 0.815 117 A HN 0.450 nan 8.150 nan 0.000 0.443 118 L N -1.081 120.085 121.223 -0.095 0.000 2.591 118 L HA 0.028 4.367 4.340 -0.002 0.000 0.228 118 L C 0.128 176.984 176.870 -0.023 0.000 1.133 118 L CA 0.082 54.878 54.840 -0.074 0.000 0.880 118 L CB -0.404 41.580 42.059 -0.125 0.000 1.033 118 L HN 0.483 nan 8.230 nan 0.000 0.450 119 Q N 0.172 119.964 119.800 -0.013 0.000 2.453 119 Q HA -0.167 4.172 4.340 -0.002 0.000 0.330 119 Q C -0.309 175.707 176.000 0.026 0.000 1.417 119 Q CA -0.113 55.697 55.803 0.011 0.000 0.902 119 Q CB -1.618 27.131 28.738 0.018 0.000 1.154 119 Q HN 0.186 nan 8.270 nan 0.000 0.395 120 V N 1.578 121.519 119.914 0.045 0.000 2.585 120 V HA -0.064 4.055 4.120 -0.002 0.000 0.296 120 V C 1.344 177.468 176.094 0.050 0.000 1.035 120 V CA 1.095 63.441 62.300 0.077 0.000 1.084 120 V CB 1.121 33.041 31.823 0.161 0.000 0.953 120 V HN 0.725 nan 8.190 nan 0.000 0.483 121 D N 1.487 121.909 120.400 0.036 0.000 3.046 121 D HA -0.190 4.449 4.640 -0.002 0.000 0.210 121 D C -0.095 176.219 176.300 0.023 0.000 1.124 121 D CA 1.682 55.696 54.000 0.023 0.000 0.986 121 D CB -0.534 40.279 40.800 0.021 0.000 1.118 121 D HN 0.709 nan 8.370 nan 0.000 0.416 122 I N -3.527 117.059 120.570 0.027 0.000 3.002 122 I HA 0.741 4.910 4.170 -0.002 0.000 0.310 122 I C -0.095 176.043 176.117 0.036 0.000 1.087 122 I CA -1.190 60.127 61.300 0.028 0.000 1.017 122 I CB 2.062 40.077 38.000 0.025 0.000 1.226 122 I HN -0.124 nan 8.210 nan 0.000 0.443 123 A N 2.617 125.462 122.820 0.042 0.000 2.366 123 A HA 0.503 4.822 4.320 -0.002 0.000 0.272 123 A C -0.474 177.145 177.584 0.058 0.000 1.135 123 A CA -0.289 51.783 52.037 0.059 0.000 0.804 123 A CB 0.037 19.074 19.000 0.063 0.000 1.064 123 A HN 0.889 nan 8.150 nan 0.000 0.499 124 D N 1.386 121.834 120.400 0.080 0.000 2.541 124 D HA 0.305 4.944 4.640 -0.002 0.000 0.276 124 D C 0.326 176.668 176.300 0.070 0.000 1.190 124 D CA -0.332 53.714 54.000 0.075 0.000 1.095 124 D CB -0.065 40.791 40.800 0.093 0.000 1.173 124 D HN 0.307 nan 8.370 nan 0.000 0.604 125 E N -1.947 118.281 120.200 0.047 0.000 2.478 125 E HA -0.005 4.344 4.350 -0.002 0.000 0.198 125 E C 0.408 176.915 176.600 -0.156 0.000 1.046 125 E CA 0.767 57.134 56.400 -0.055 0.000 0.870 125 E CB -0.267 29.373 29.700 -0.099 0.000 0.818 125 E HN 0.442 nan 8.360 nan 0.000 0.527 126 H N -1.128 117.994 119.070 0.086 0.000 2.542 126 H HA 0.293 4.848 4.556 -0.002 0.000 0.283 126 H C -0.039 175.390 175.328 0.168 0.000 1.059 126 H CA 0.123 56.249 56.048 0.130 0.000 1.162 126 H CB 0.467 30.359 29.762 0.217 0.000 1.539 126 H HN -0.084 nan 8.280 nan 0.000 0.543 127 S N -0.060 115.757 115.700 0.196 0.000 3.587 127 S HA -0.227 4.242 4.470 -0.002 0.000 0.337 127 S C 0.333 175.112 174.600 0.298 0.000 1.119 127 S CA 0.724 59.033 58.200 0.181 0.000 0.976 127 S CB -2.005 61.265 63.200 0.117 0.000 0.922 127 S HN 0.657 nan 8.310 nan 0.000 0.503 128 C N 1.691 121.171 119.300 0.301 0.000 2.355 128 C HA 0.702 5.161 4.460 -0.002 0.000 0.332 128 C C 0.347 175.377 174.990 0.067 0.000 1.255 128 C CA -0.363 58.766 59.018 0.184 0.000 1.792 128 C CB 0.617 28.364 27.740 0.012 0.000 2.300 128 C HN 0.395 nan 8.230 nan 0.000 0.515 129 V N 6.356 126.283 119.914 0.021 0.000 2.394 129 V HA 0.433 4.553 4.120 -0.002 0.000 0.282 129 V C 0.491 176.570 176.094 -0.025 0.000 1.031 129 V CA 0.061 62.368 62.300 0.011 0.000 0.881 129 V CB 1.704 33.539 31.823 0.021 0.000 0.982 129 V HN 1.025 nan 8.190 nan 0.000 0.451 130 T N 5.399 119.947 114.554 -0.010 0.000 2.855 130 T HA 0.588 4.937 4.350 -0.002 0.000 0.281 130 T C -0.583 174.124 174.700 0.011 0.000 1.007 130 T CA -0.642 61.447 62.100 -0.018 0.000 1.009 130 T CB 1.591 70.454 68.868 -0.009 0.000 0.983 130 T HN 0.590 nan 8.240 nan 0.000 0.455 131 Q N 1.557 121.354 119.800 -0.005 0.000 2.458 131 Q HA 0.690 5.029 4.340 -0.002 0.000 0.282 131 Q C -1.021 175.011 176.000 0.054 0.000 1.106 131 Q CA -0.862 54.946 55.803 0.009 0.000 0.814 131 Q CB 2.675 31.366 28.738 -0.079 0.000 1.425 131 Q HN 0.790 nan 8.270 nan 0.000 0.437 132 F N -2.156 117.708 119.950 -0.142 0.000 2.629 132 F HA 0.787 5.313 4.527 -0.001 0.000 0.316 132 F C -0.369 175.322 175.800 -0.183 0.000 1.081 132 F CA -0.833 57.055 58.000 -0.187 0.000 0.954 132 F CB 1.845 40.768 39.000 -0.128 0.000 1.337 132 F HN 0.364 nan 8.300 nan 0.000 0.474 136 L N 3.966 125.197 121.223 0.014 0.000 2.295 136 L HA 0.641 4.980 4.340 -0.002 0.000 0.285 136 L C 0.009 176.867 176.870 -0.020 0.000 1.035 136 L CA -0.857 53.982 54.840 -0.001 0.000 0.806 136 L CB 1.567 43.628 42.059 0.004 0.000 1.214 136 L HN 0.493 nan 8.230 nan 0.000 0.426 137 R N 1.744 122.223 120.500 -0.036 0.000 2.795 137 R HA 0.527 4.866 4.340 -0.002 0.000 0.275 137 R C -1.165 175.116 176.300 -0.033 0.000 0.981 137 R CA -0.894 55.180 56.100 -0.043 0.000 0.917 137 R CB 2.937 33.171 30.300 -0.110 0.000 1.202 137 R HN 0.733 nan 8.270 nan 0.000 0.469 138 E N 1.514 121.701 120.200 -0.022 0.000 2.288 138 E HA 0.467 4.816 4.350 -0.002 0.000 0.268 138 E C -1.063 175.516 176.600 -0.034 0.000 0.885 138 E CA -0.915 55.461 56.400 -0.040 0.000 0.767 138 E CB 2.437 32.114 29.700 -0.038 0.000 1.220 138 E HN 0.295 nan 8.360 nan 0.000 0.427 139 E N 1.821 121.961 120.200 -0.100 0.000 2.375 139 E HA 0.178 4.527 4.350 -0.002 0.000 0.280 139 E C -1.430 175.039 176.600 -0.219 0.000 0.972 139 E CA -0.956 55.367 56.400 -0.127 0.000 0.782 139 E CB 2.120 31.709 29.700 -0.185 0.000 1.229 139 E HN 0.512 nan 8.360 nan 0.000 0.439 140 L N 3.141 124.273 121.223 -0.151 0.000 2.407 140 L HA 0.151 4.490 4.340 -0.002 0.000 0.282 140 L C 0.873 177.594 176.870 -0.247 0.000 1.110 140 L CA 0.462 55.214 54.840 -0.148 0.000 0.863 140 L CB -0.197 41.828 42.059 -0.056 0.000 1.207 140 L HN 0.619 nan 8.230 nan 0.000 0.454 141 L N 2.935 123.965 121.223 -0.321 0.000 2.465 141 L HA -0.064 4.275 4.340 -0.002 0.000 0.224 141 L C 1.902 178.720 176.870 -0.087 0.000 1.145 141 L CA 1.030 55.620 54.840 -0.416 0.000 0.834 141 L CB -0.459 41.416 42.059 -0.306 0.000 0.944 141 L HN 0.914 nan 8.230 nan 0.000 0.451 142 S N -2.400 113.271 115.700 -0.049 0.000 2.535 142 S HA 0.014 4.483 4.470 -0.002 0.000 0.214 142 S C 1.039 175.690 174.600 0.085 0.000 0.980 142 S CA -0.338 57.874 58.200 0.021 0.000 0.907 142 S CB 0.055 63.244 63.200 -0.018 0.000 0.790 142 S HN 0.239 nan 8.310 nan 0.000 0.510 143 S N 1.500 117.254 115.700 0.090 0.000 2.549 143 S HA 0.086 4.555 4.470 -0.002 0.000 0.286 143 S C 0.590 175.291 174.600 0.168 0.000 1.314 143 S CA -0.304 57.967 58.200 0.118 0.000 1.062 143 S CB 0.223 63.491 63.200 0.114 0.000 0.865 143 S HN 0.309 nan 8.310 nan 0.000 0.498 144 D N 3.073 123.549 120.400 0.127 0.000 2.309 144 D HA -0.017 4.623 4.640 -0.002 0.000 0.212 144 D C 1.619 177.990 176.300 0.118 0.000 0.968 144 D CA 0.958 55.030 54.000 0.120 0.000 0.882 144 D CB -0.096 40.756 40.800 0.087 0.000 0.918 144 D HN 0.478 nan 8.370 nan 0.000 0.503 145 S N -0.333 115.443 115.700 0.127 0.000 2.527 145 S HA 0.014 4.483 4.470 -0.002 0.000 0.222 145 S C 0.422 175.117 174.600 0.158 0.000 0.985 145 S CA -0.330 57.936 58.200 0.111 0.000 0.921 145 S CB 0.046 63.303 63.200 0.095 0.000 0.772 145 S HN 0.216 nan 8.310 nan 0.000 0.529 146 F N 3.229 123.220 119.950 0.069 0.000 2.408 146 F HA 0.470 4.996 4.527 -0.001 0.000 0.344 146 F C -0.087 175.786 175.800 0.123 0.000 1.112 146 F CA -0.765 57.289 58.000 0.090 0.000 1.096 146 F CB 0.595 39.641 39.000 0.078 0.000 1.129 146 F HN 0.052 nan 8.300 nan 0.000 0.486 147 H N 7.329 125.819 119.070 -0.967 0.000 2.865 147 H HA 0.330 4.885 4.556 -0.002 0.000 0.362 147 H C -2.431 172.291 175.328 -1.010 0.000 1.114 147 H CA -2.022 53.460 56.048 -0.944 0.000 1.208 147 H CB 2.692 32.225 29.762 -0.383 0.000 1.727 147 H HN 0.328 nan 8.280 nan 0.000 0.534 148 P HA -0.046 nan 4.420 nan 0.000 0.221 148 P C -0.037 177.385 177.300 0.203 0.000 1.145 148 P CA 1.127 64.031 63.100 -0.327 0.000 0.795 148 P CB 0.415 31.874 31.700 -0.402 0.000 0.775 149 D N -1.411 119.242 120.400 0.421 0.000 2.670 149 D HA 0.069 4.708 4.640 -0.002 0.000 0.255 149 D C 0.271 176.710 176.300 0.232 0.000 1.286 149 D CA -0.252 54.024 54.000 0.459 0.000 0.830 149 D CB -0.281 40.751 40.800 0.386 0.000 1.065 149 D HN 0.072 nan 8.370 nan 0.000 0.486 150 K N 1.498 121.886 120.400 -0.020 0.000 2.561 150 K HA -0.103 4.216 4.320 -0.002 0.000 0.280 150 K C 1.160 177.615 176.600 -0.242 0.000 0.975 150 K CA 0.198 56.279 56.287 -0.344 0.000 1.024 150 K CB 0.833 32.916 32.500 -0.696 0.000 0.883 150 K HN 0.002 nan 8.250 nan 0.000 0.496 151 D N 2.972 123.234 120.400 -0.230 0.000 2.182 151 D HA -0.272 4.368 4.640 -0.002 0.000 0.201 151 D C 1.386 177.667 176.300 -0.031 0.000 0.986 151 D CA 1.524 55.437 54.000 -0.145 0.000 0.847 151 D CB -0.189 40.485 40.800 -0.211 0.000 0.942 151 D HN 0.787 nan 8.370 nan 0.000 0.467 152 E N -0.289 119.814 120.200 -0.161 0.000 2.130 152 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 152 E C 1.327 177.952 176.600 0.042 0.000 0.998 152 E CA 0.945 57.281 56.400 -0.107 0.000 0.806 152 E CB -0.306 29.274 29.700 -0.200 0.000 0.738 152 E HN 0.342 nan 8.360 nan 0.000 0.459 153 Y N -1.052 119.286 120.300 0.064 0.000 2.639 153 Y HA -0.101 4.448 4.550 -0.001 0.000 0.297 153 Y C 0.927 176.751 175.900 -0.127 0.000 1.151 153 Y CA 0.548 58.622 58.100 -0.044 0.000 1.335 153 Y CB -0.513 37.876 38.460 -0.118 0.000 0.994 153 Y HN 0.214 nan 8.280 nan 0.000 0.548 154 Y N -1.410 119.019 120.300 0.215 0.000 2.481 154 Y HA 0.161 4.710 4.550 -0.001 0.000 0.247 154 Y C 1.844 177.840 175.900 0.160 0.000 1.151 154 Y CA -0.561 57.714 58.100 0.290 0.000 1.238 154 Y CB 0.142 38.711 38.460 0.181 0.000 1.179 154 Y HN -0.110 nan 8.280 nan 0.000 0.524 155 K N 0.450 120.931 120.400 0.136 0.000 2.160 155 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 155 K C 0.913 177.436 176.600 -0.129 0.000 1.047 155 K CA 1.784 58.077 56.287 0.010 0.000 0.930 155 K CB -0.099 32.390 32.500 -0.019 0.000 0.720 155 K HN 0.305 nan 8.250 nan 0.000 0.450 156 D N -0.295 119.882 120.400 -0.371 0.000 2.218 156 D HA -0.130 4.509 4.640 -0.002 0.000 0.204 156 D C 1.108 176.964 176.300 -0.740 0.000 0.976 156 D CA 1.158 54.712 54.000 -0.743 0.000 0.853 156 D CB 0.016 39.975 40.800 -1.401 0.000 0.939 156 D HN 0.211 nan 8.370 nan 0.000 0.481 157 F N -0.620 119.317 119.950 -0.022 0.000 2.706 157 F HA 0.304 4.830 4.527 -0.002 0.000 0.308 157 F C 0.950 176.770 175.800 0.033 0.000 1.095 157 F CA -0.198 57.793 58.000 -0.014 0.000 1.244 157 F CB 0.264 39.275 39.000 0.018 0.000 1.063 157 F HN -0.227 nan 8.300 nan 0.000 0.582 158 L N 0.000 121.315 121.223 0.154 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 158 L CA 0.000 54.910 54.840 0.116 0.000 0.813 158 L CB 0.000 42.134 42.059 0.125 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502