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 2qyj_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTAFDI SIDNGNEDLA DATA SEQUENCE EILQ 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.306 176.300 0.010 0.000 2.045 13 D CA 0.000 54.005 54.000 0.009 0.000 0.868 13 D CB 0.000 40.806 40.800 0.010 0.000 0.688 14 L N 2.788 124.017 121.223 0.010 0.000 2.093 14 L HA 0.123 4.464 4.340 0.002 0.000 0.208 14 L C 2.444 179.323 176.870 0.014 0.000 1.085 14 L CA 1.513 56.359 54.840 0.010 0.000 0.755 14 L CB -0.553 41.511 42.059 0.008 0.000 0.904 14 L HN 0.656 nan 8.230 nan 0.000 0.435 15 G N 0.528 109.338 108.800 0.017 0.000 2.491 15 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 15 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 15 G C 1.689 176.604 174.900 0.026 0.000 1.180 15 G CA 0.704 45.818 45.100 0.023 0.000 0.774 15 G HN 0.299 nan 8.290 nan 0.000 0.562 16 K N 0.316 120.730 120.400 0.023 0.000 2.063 16 K HA -0.090 4.231 4.320 0.002 0.000 0.208 16 K C 2.609 179.222 176.600 0.022 0.000 1.048 16 K CA 1.335 57.637 56.287 0.024 0.000 0.928 16 K CB -0.148 32.364 32.500 0.019 0.000 0.713 16 K HN 0.215 nan 8.250 nan 0.000 0.442 17 K N 0.552 120.961 120.400 0.016 0.000 2.057 17 K HA -0.153 4.168 4.320 0.002 0.000 0.207 17 K C 2.125 178.731 176.600 0.010 0.000 1.049 17 K CA 0.941 57.235 56.287 0.011 0.000 0.931 17 K CB -0.204 32.300 32.500 0.006 0.000 0.714 17 K HN 0.035 nan 8.250 nan 0.000 0.440 18 L N 1.623 122.854 121.223 0.014 0.000 2.046 18 L HA -0.130 4.211 4.340 0.002 0.000 0.208 18 L C 1.951 178.834 176.870 0.020 0.000 1.077 18 L CA 1.381 56.229 54.840 0.013 0.000 0.747 18 L CB -0.412 41.657 42.059 0.017 0.000 0.896 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 L N -0.613 120.629 121.223 0.032 0.000 2.012 19 L HA -0.264 4.077 4.340 0.002 0.000 0.210 19 L C 2.518 179.411 176.870 0.037 0.000 1.073 19 L CA 1.868 56.736 54.840 0.046 0.000 0.748 19 L CB -0.607 41.487 42.059 0.059 0.000 0.891 19 L HN 0.331 nan 8.230 nan 0.000 0.431 20 E N -0.204 120.013 120.200 0.028 0.000 2.051 20 E HA -0.213 4.139 4.350 0.002 0.000 0.192 20 E C 2.296 178.898 176.600 0.004 0.000 0.991 20 E CA 1.119 57.532 56.400 0.021 0.000 0.799 20 E CB -0.251 29.459 29.700 0.016 0.000 0.748 20 E HN 0.515 nan 8.360 nan 0.000 0.449 21 A N 1.561 124.377 122.820 -0.007 0.000 1.902 21 A HA -0.112 4.209 4.320 0.002 0.000 0.217 21 A C 2.405 179.959 177.584 -0.049 0.000 1.181 21 A CA 1.693 53.712 52.037 -0.031 0.000 0.623 21 A CB -0.675 18.309 19.000 -0.027 0.000 0.818 21 A HN 0.290 nan 8.150 nan 0.000 0.443 22 A N -0.559 122.251 122.820 -0.016 0.000 1.902 22 A HA -0.161 4.160 4.320 0.002 0.000 0.217 22 A C 2.296 179.905 177.584 0.043 0.000 1.181 22 A CA 1.622 53.660 52.037 0.000 0.000 0.623 22 A CB -0.505 18.510 19.000 0.024 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 R N -0.355 120.175 120.500 0.051 0.000 2.075 23 R HA -0.062 4.280 4.340 0.002 0.000 0.232 23 R C 2.076 178.448 176.300 0.120 0.000 1.126 23 R CA 1.384 57.541 56.100 0.095 0.000 0.963 23 R CB -0.327 30.012 30.300 0.065 0.000 0.858 23 R HN 0.441 nan 8.270 nan 0.000 0.435 24 A N -0.352 122.471 122.820 0.004 0.000 2.208 24 A HA 0.162 4.484 4.320 0.002 0.000 0.209 24 A C 1.182 178.593 177.584 -0.288 0.000 1.161 24 A CA 0.871 52.880 52.037 -0.048 0.000 0.782 24 A CB -0.112 18.864 19.000 -0.041 0.000 0.816 24 A HN 0.549 nan 8.150 nan 0.000 0.477 25 G N -0.692 107.737 108.800 -0.618 0.000 2.212 25 G HA2 -0.198 3.763 3.960 0.002 0.000 0.255 25 G HA3 -0.198 3.763 3.960 0.002 0.000 0.255 25 G C -0.175 174.456 174.900 -0.448 0.000 1.062 25 G CA 0.115 44.522 45.100 -1.156 0.000 0.815 25 G HN 0.414 nan 8.290 nan 0.000 0.497 26 Q N 0.417 120.065 119.800 -0.254 0.000 2.566 26 Q HA 0.270 4.611 4.340 0.002 0.000 0.221 26 Q C 0.950 176.886 176.000 -0.106 0.000 1.195 26 Q CA -0.196 55.523 55.803 -0.140 0.000 0.967 26 Q CB 0.757 29.441 28.738 -0.091 0.000 1.337 26 Q HN 0.462 nan 8.270 nan 0.000 0.553 27 D N 1.253 121.593 120.400 -0.100 0.000 2.092 27 D HA -0.182 4.459 4.640 0.002 0.000 0.193 27 D C 0.879 177.153 176.300 -0.044 0.000 0.994 27 D CA 1.417 55.378 54.000 -0.065 0.000 0.828 27 D CB 0.341 41.110 40.800 -0.051 0.000 0.963 27 D HN 0.385 nan 8.370 nan 0.000 0.450 28 D N 0.427 120.803 120.400 -0.039 0.000 2.144 28 D HA -0.116 4.525 4.640 0.002 0.000 0.199 28 D C 1.917 178.201 176.300 -0.026 0.000 0.984 28 D CA 0.723 54.707 54.000 -0.027 0.000 0.834 28 D CB -0.233 40.553 40.800 -0.024 0.000 0.955 28 D HN 0.400 nan 8.370 nan 0.000 0.465 29 E N 0.223 120.404 120.200 -0.032 0.000 2.051 29 E HA -0.108 4.243 4.350 0.002 0.000 0.192 29 E C 2.312 178.898 176.600 -0.023 0.000 0.991 29 E CA 0.568 56.952 56.400 -0.026 0.000 0.799 29 E CB 0.067 29.748 29.700 -0.030 0.000 0.748 29 E HN 0.073 nan 8.360 nan 0.000 0.449 30 V N 1.422 121.319 119.914 -0.029 0.000 2.287 30 V HA -0.308 3.813 4.120 0.002 0.000 0.248 30 V C 2.498 178.583 176.094 -0.015 0.000 1.053 30 V CA 2.145 64.432 62.300 -0.022 0.000 1.027 30 V CB -0.538 31.268 31.823 -0.027 0.000 0.646 30 V HN 0.233 nan 8.190 nan 0.000 0.447 31 R N -0.110 120.380 120.500 -0.017 0.000 2.083 31 R HA -0.155 4.186 4.340 0.002 0.000 0.237 31 R C 2.251 178.545 176.300 -0.009 0.000 1.137 31 R CA 2.071 58.164 56.100 -0.012 0.000 0.951 31 R CB -0.337 29.955 30.300 -0.013 0.000 0.851 31 R HN 0.501 nan 8.270 nan 0.000 0.434 32 I N 0.759 121.323 120.570 -0.010 0.000 2.252 32 I HA -0.281 3.890 4.170 0.002 0.000 0.245 32 I C 2.255 178.369 176.117 -0.005 0.000 1.102 32 I CA 1.015 62.310 61.300 -0.008 0.000 1.385 32 I CB -0.233 37.762 38.000 -0.008 0.000 1.064 32 I HN 0.217 nan 8.210 nan 0.000 0.414 33 L N -0.194 121.026 121.223 -0.006 0.000 2.017 33 L HA -0.232 4.109 4.340 0.002 0.000 0.208 33 L C 2.737 179.607 176.870 -0.000 0.000 1.073 33 L CA 1.293 56.132 54.840 -0.002 0.000 0.745 33 L CB -0.427 41.630 42.059 -0.002 0.000 0.894 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 M N -0.766 118.834 119.600 -0.001 0.000 2.132 34 M HA -0.144 4.337 4.480 0.002 0.000 0.263 34 M C 2.552 178.852 176.300 0.000 0.000 1.065 34 M CA 1.811 57.111 55.300 0.001 0.000 1.122 34 M CB -1.188 31.412 32.600 -0.000 0.000 1.365 34 M HN 0.303 nan 8.290 nan 0.000 0.411 35 A N 0.332 123.151 122.820 -0.001 0.000 2.076 35 A HA -0.159 4.163 4.320 0.002 0.000 0.220 35 A C 1.477 179.061 177.584 -0.000 0.000 1.160 35 A CA 1.722 53.758 52.037 -0.001 0.000 0.653 35 A CB -0.956 18.043 19.000 -0.003 0.000 0.801 35 A HN 0.645 nan 8.150 nan 0.000 0.455 36 N N -1.824 116.876 118.700 0.000 0.000 2.275 36 N HA 0.389 5.131 4.740 0.002 0.000 0.236 36 N C 0.656 176.168 175.510 0.003 0.000 1.154 36 N CA 0.642 53.693 53.050 0.001 0.000 0.866 36 N CB 0.859 39.346 38.487 0.000 0.000 1.093 36 N HN 0.479 nan 8.380 nan 0.000 0.515 37 G N -0.289 108.513 108.800 0.003 0.000 2.179 37 G HA2 -0.217 3.744 3.960 0.002 0.000 0.220 37 G HA3 -0.217 3.744 3.960 0.002 0.000 0.220 37 G C 0.268 175.172 174.900 0.007 0.000 0.990 37 G CA -0.206 44.897 45.100 0.005 0.000 0.646 37 G HN 0.497 nan 8.290 nan 0.000 0.517 38 A N 0.314 123.139 122.820 0.007 0.000 2.540 38 A HA 0.442 4.763 4.320 0.002 0.000 0.239 38 A C 0.452 178.043 177.584 0.013 0.000 1.061 38 A CA 0.905 52.947 52.037 0.010 0.000 0.758 38 A CB 0.248 19.254 19.000 0.009 0.000 0.991 38 A HN 0.560 nan 8.150 nan 0.000 0.502 39 D N 2.186 122.596 120.400 0.016 0.000 2.338 39 D HA 0.203 4.844 4.640 0.002 0.000 0.255 39 D C 1.396 177.711 176.300 0.025 0.000 1.237 39 D CA 0.311 54.322 54.000 0.020 0.000 0.883 39 D CB 0.795 41.608 40.800 0.022 0.000 1.087 39 D HN 0.390 nan 8.370 nan 0.000 0.485 40 V N 2.073 122.001 119.914 0.023 0.000 2.720 40 V HA -0.095 4.026 4.120 0.002 0.000 0.256 40 V C 0.932 177.050 176.094 0.039 0.000 1.082 40 V CA 1.127 63.443 62.300 0.026 0.000 1.101 40 V CB -0.461 31.374 31.823 0.019 0.000 0.693 40 V HN 0.469 nan 8.190 nan 0.000 0.479 41 N N 1.227 119.952 118.700 0.042 0.000 2.321 41 N HA 0.466 5.207 4.740 0.002 0.000 0.242 41 N C 0.563 176.110 175.510 0.062 0.000 1.141 41 N CA 0.605 53.689 53.050 0.056 0.000 0.864 41 N CB 0.892 39.409 38.487 0.049 0.000 1.100 41 N HN 0.636 nan 8.380 nan 0.000 0.510 42 A N 1.102 123.955 122.820 0.056 0.000 2.520 42 A HA 0.164 4.485 4.320 0.002 0.000 0.235 42 A C 0.397 178.026 177.584 0.074 0.000 1.065 42 A CA 0.458 52.528 52.037 0.055 0.000 0.764 42 A CB 0.479 19.507 19.000 0.047 0.000 1.002 42 A HN 0.152 nan 8.150 nan 0.000 0.502 43 K N 1.131 121.569 120.400 0.063 0.000 2.378 43 K HA 0.363 4.684 4.320 0.002 0.000 0.252 43 K C -0.972 175.657 176.600 0.049 0.000 0.931 43 K CA -0.834 55.493 56.287 0.067 0.000 0.794 43 K CB 1.790 34.320 32.500 0.050 0.000 1.181 43 K HN 0.880 nan 8.250 nan 0.000 0.425 44 D N 1.472 121.906 120.400 0.056 0.000 2.469 44 D HA 0.008 4.650 4.640 0.002 0.000 0.278 44 D C 0.915 177.209 176.300 -0.010 0.000 1.231 44 D CA -0.307 53.713 54.000 0.034 0.000 1.075 44 D CB 0.484 41.322 40.800 0.064 0.000 1.121 44 D HN 0.513 nan 8.370 nan 0.000 0.571 45 K N -0.913 119.472 120.400 -0.025 0.000 2.097 45 K HA -0.151 4.171 4.320 0.002 0.000 0.206 45 K C 0.294 176.840 176.600 -0.090 0.000 1.049 45 K CA 1.325 57.584 56.287 -0.047 0.000 0.933 45 K CB -0.252 32.224 32.500 -0.041 0.000 0.717 45 K HN 0.183 nan 8.250 nan 0.000 0.442 46 D N 0.194 120.505 120.400 -0.148 0.000 2.328 46 D HA 0.100 4.741 4.640 0.002 0.000 0.221 46 D C 0.844 176.962 176.300 -0.303 0.000 1.072 46 D CA 0.826 54.668 54.000 -0.263 0.000 0.850 46 D CB 0.737 41.292 40.800 -0.407 0.000 0.922 46 D HN 0.556 nan 8.370 nan 0.000 0.516 47 G N 0.482 109.178 108.800 -0.173 0.000 2.159 47 G HA2 -0.319 3.643 3.960 0.002 0.000 0.256 47 G HA3 -0.319 3.643 3.960 0.002 0.000 0.256 47 G C 0.213 175.050 174.900 -0.105 0.000 0.977 47 G CA -0.298 44.733 45.100 -0.115 0.000 0.652 47 G HN 0.442 nan 8.290 nan 0.000 0.531 48 Y N 2.020 122.200 120.300 -0.201 0.000 2.610 48 Y HA 0.313 4.863 4.550 -0.001 0.000 0.332 48 Y C 1.678 177.587 175.900 0.015 0.000 1.201 48 Y CA 0.333 58.285 58.100 -0.247 0.000 1.465 48 Y CB 0.677 39.064 38.460 -0.121 0.000 1.283 48 Y HN 0.324 nan 8.280 nan 0.000 0.563 49 T N 0.237 115.051 114.554 0.434 0.000 2.948 49 T HA 0.265 4.616 4.350 0.002 0.000 0.285 49 T C -2.156 172.667 174.700 0.205 0.000 1.019 49 T CA -2.381 59.900 62.100 0.301 0.000 1.013 49 T CB 1.759 70.806 68.868 0.299 0.000 1.117 49 T HN 0.235 nan 8.240 nan 0.000 0.533 50 P HA -0.081 nan 4.420 nan 0.000 0.216 50 P C 1.607 178.936 177.300 0.049 0.000 1.150 50 P CA 0.418 63.561 63.100 0.071 0.000 0.843 50 P CB -0.030 31.700 31.700 0.048 0.000 0.787 51 L N -1.275 119.970 121.223 0.037 0.000 2.017 51 L HA -0.187 4.154 4.340 0.002 0.000 0.208 51 L C 2.191 179.024 176.870 -0.063 0.000 1.073 51 L CA 2.023 56.847 54.840 -0.026 0.000 0.745 51 L CB -1.441 40.580 42.059 -0.064 0.000 0.894 51 L HN 0.029 nan 8.230 nan 0.000 0.432 52 H N -1.050 117.997 119.070 -0.039 0.000 2.319 52 H HA -0.207 4.350 4.556 0.002 0.000 0.297 52 H C 2.185 177.371 175.328 -0.236 0.000 1.097 52 H CA 2.461 58.422 56.048 -0.146 0.000 1.285 52 H CB -0.274 29.340 29.762 -0.247 0.000 1.368 52 H HN 0.285 nan 8.280 nan 0.000 0.495 53 L N -0.553 120.633 121.223 -0.060 0.000 2.072 53 L HA -0.106 4.235 4.340 0.002 0.000 0.205 53 L C 2.773 179.628 176.870 -0.026 0.000 1.079 53 L CA 0.793 55.581 54.840 -0.087 0.000 0.752 53 L CB -0.505 41.544 42.059 -0.017 0.000 0.906 53 L HN 0.345 nan 8.230 nan 0.000 0.436 54 A N 0.188 123.013 122.820 0.008 0.000 1.902 54 A HA -0.160 4.161 4.320 0.002 0.000 0.217 54 A C 2.537 180.069 177.584 -0.086 0.000 1.181 54 A CA 1.720 53.776 52.037 0.032 0.000 0.623 54 A CB -0.708 18.317 19.000 0.042 0.000 0.818 54 A HN 0.389 nan 8.150 nan 0.000 0.443 55 A N -0.383 122.389 122.820 -0.080 0.000 1.902 55 A HA -0.189 4.132 4.320 0.002 0.000 0.217 55 A C 2.273 179.818 177.584 -0.066 0.000 1.181 55 A CA 1.785 53.769 52.037 -0.088 0.000 0.623 55 A CB -0.524 18.438 19.000 -0.062 0.000 0.818 55 A HN 0.548 nan 8.150 nan 0.000 0.443 56 R N -0.575 119.898 120.500 -0.046 0.000 2.081 56 R HA -0.130 4.211 4.340 0.002 0.000 0.235 56 R C 1.487 177.796 176.300 0.015 0.000 1.131 56 R CA 1.615 57.728 56.100 0.023 0.000 0.960 56 R CB -0.119 30.163 30.300 -0.030 0.000 0.856 56 R HN 0.439 nan 8.270 nan 0.000 0.436 57 E N -1.182 118.913 120.200 -0.176 0.000 2.442 57 E HA 0.046 4.398 4.350 0.002 0.000 0.195 57 E C 0.926 177.065 176.600 -0.768 0.000 1.030 57 E CA 0.860 57.064 56.400 -0.326 0.000 0.869 57 E CB 0.804 30.345 29.700 -0.266 0.000 0.857 57 E HN 0.638 nan 8.360 nan 0.000 0.505 58 G N 1.547 109.729 108.800 -1.030 0.000 2.144 58 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 58 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 58 G C -0.243 174.280 174.900 -0.628 0.000 0.988 58 G CA -0.137 44.220 45.100 -1.237 0.000 0.659 58 G HN 0.414 nan 8.290 nan 0.000 0.522 59 H N 0.297 119.219 119.070 -0.246 0.000 3.014 59 H HA 0.436 4.993 4.556 0.001 0.000 0.266 59 H C 1.585 176.845 175.328 -0.114 0.000 1.455 59 H CA -0.263 55.702 56.048 -0.139 0.000 1.402 59 H CB 1.024 30.728 29.762 -0.096 0.000 1.626 59 H HN 0.210 nan 8.280 nan 0.000 0.520 60 L N 2.096 123.307 121.223 -0.019 0.000 2.056 60 L HA -0.122 4.219 4.340 0.002 0.000 0.207 60 L C 1.597 178.462 176.870 -0.009 0.000 1.078 60 L CA 1.806 56.627 54.840 -0.032 0.000 0.749 60 L CB 0.047 42.084 42.059 -0.036 0.000 0.901 60 L HN 0.425 nan 8.230 nan 0.000 0.433 61 E N -0.046 120.157 120.200 0.005 0.000 2.106 61 E HA -0.139 4.212 4.350 0.002 0.000 0.192 61 E C 2.173 178.772 176.600 -0.001 0.000 0.984 61 E CA 1.653 58.053 56.400 -0.001 0.000 0.806 61 E CB -0.339 29.360 29.700 -0.002 0.000 0.750 61 E HN 0.557 nan 8.360 nan 0.000 0.458 62 I N -0.039 120.535 120.570 0.008 0.000 2.226 62 I HA -0.263 3.909 4.170 0.002 0.000 0.245 62 I C 2.042 178.160 176.117 0.001 0.000 1.100 62 I CA 0.672 61.973 61.300 0.003 0.000 1.374 62 I CB -0.197 37.807 38.000 0.007 0.000 1.057 62 I HN 0.003 nan 8.210 nan 0.000 0.413 63 V N 0.811 120.724 119.914 -0.001 0.000 2.252 63 V HA -0.341 3.781 4.120 0.002 0.000 0.249 63 V C 2.371 178.456 176.094 -0.016 0.000 1.056 63 V CA 2.183 64.473 62.300 -0.017 0.000 1.022 63 V CB -0.689 31.115 31.823 -0.033 0.000 0.641 63 V HN 0.463 nan 8.190 nan 0.000 0.445 64 E N -0.406 119.786 120.200 -0.014 0.000 2.077 64 E HA -0.185 4.166 4.350 0.002 0.000 0.193 64 E C 2.234 178.828 176.600 -0.010 0.000 0.989 64 E CA 1.518 57.910 56.400 -0.012 0.000 0.800 64 E CB -0.271 29.422 29.700 -0.011 0.000 0.746 64 E HN 0.447 nan 8.360 nan 0.000 0.452 65 V N 1.373 121.282 119.914 -0.008 0.000 2.343 65 V HA -0.259 3.862 4.120 0.002 0.000 0.247 65 V C 2.248 178.339 176.094 -0.005 0.000 1.051 65 V CA 1.525 63.821 62.300 -0.007 0.000 1.036 65 V CB -0.381 31.438 31.823 -0.007 0.000 0.654 65 V HN 0.247 nan 8.190 nan 0.000 0.451 66 L N -1.067 120.153 121.223 -0.005 0.000 2.072 66 L HA -0.135 4.207 4.340 0.002 0.000 0.205 66 L C 2.376 179.243 176.870 -0.005 0.000 1.079 66 L CA 1.278 56.116 54.840 -0.003 0.000 0.752 66 L CB -0.525 41.533 42.059 -0.002 0.000 0.906 66 L HN 0.267 nan 8.230 nan 0.000 0.436 67 L N -0.156 121.061 121.223 -0.010 0.000 2.012 67 L HA -0.265 4.076 4.340 0.002 0.000 0.210 67 L C 2.606 179.472 176.870 -0.006 0.000 1.073 67 L CA 1.580 56.414 54.840 -0.011 0.000 0.748 67 L CB -0.486 41.564 42.059 -0.015 0.000 0.891 67 L HN 0.225 nan 8.230 nan 0.000 0.431 68 K N -0.177 120.220 120.400 -0.006 0.000 2.209 68 K HA -0.083 4.238 4.320 0.002 0.000 0.204 68 K C 1.809 178.408 176.600 -0.001 0.000 1.048 68 K CA 1.135 57.419 56.287 -0.004 0.000 0.940 68 K CB -0.156 32.341 32.500 -0.004 0.000 0.729 68 K HN 0.281 nan 8.250 nan 0.000 0.451 69 A N 0.333 123.152 122.820 -0.000 0.000 2.259 69 A HA 0.223 4.544 4.320 0.002 0.000 0.208 69 A C 1.236 178.823 177.584 0.004 0.000 1.201 69 A CA 0.667 52.706 52.037 0.002 0.000 0.824 69 A CB -0.299 18.703 19.000 0.003 0.000 0.838 69 A HN 0.387 nan 8.150 nan 0.000 0.485 70 G N -1.710 107.092 108.800 0.003 0.000 2.132 70 G HA2 0.100 4.061 3.960 0.002 0.000 0.234 70 G HA3 0.100 4.061 3.960 0.002 0.000 0.234 70 G C 0.451 175.356 174.900 0.008 0.000 0.989 70 G CA 0.175 45.278 45.100 0.005 0.000 0.676 70 G HN 1.663 nan 8.290 nan 0.000 0.522 71 A N 0.193 123.017 122.820 0.007 0.000 2.567 71 A HA 0.390 4.711 4.320 0.002 0.000 0.240 71 A C 0.701 178.289 177.584 0.007 0.000 1.053 71 A CA 0.908 52.951 52.037 0.010 0.000 0.755 71 A CB 0.219 19.221 19.000 0.004 0.000 0.978 71 A HN 0.692 nan 8.150 nan 0.000 0.507 72 D N 2.697 123.107 120.400 0.018 0.000 2.356 72 D HA 0.025 4.667 4.640 0.002 0.000 0.272 72 D C 1.053 177.352 176.300 -0.003 0.000 1.337 72 D CA 0.419 54.429 54.000 0.018 0.000 0.970 72 D CB 0.648 41.472 40.800 0.040 0.000 1.092 72 D HN 0.235 nan 8.370 nan 0.000 0.516 73 V N 4.489 124.396 119.914 -0.012 0.000 2.720 73 V HA -0.146 3.975 4.120 0.002 0.000 0.256 73 V C 0.908 176.981 176.094 -0.034 0.000 1.082 73 V CA 1.386 63.666 62.300 -0.034 0.000 1.101 73 V CB -0.266 31.542 31.823 -0.024 0.000 0.693 73 V HN 0.515 nan 8.190 nan 0.000 0.479 74 N N 0.673 119.373 118.700 0.000 0.000 2.328 74 N HA 0.324 5.065 4.740 0.002 0.000 0.247 74 N C 0.205 175.757 175.510 0.071 0.000 1.165 74 N CA 0.557 53.625 53.050 0.030 0.000 0.873 74 N CB 0.687 39.197 38.487 0.038 0.000 1.125 74 N HN 0.463 nan 8.380 nan 0.000 0.513 75 A N 0.999 123.859 122.820 0.066 0.000 2.540 75 A HA 0.138 4.459 4.320 0.002 0.000 0.239 75 A C 0.375 178.144 177.584 0.307 0.000 1.061 75 A CA 0.408 52.547 52.037 0.170 0.000 0.758 75 A CB 0.322 19.448 19.000 0.210 0.000 0.991 75 A HN 0.148 nan 8.150 nan 0.000 0.502 76 K N 1.636 122.206 120.400 0.284 0.000 2.182 76 K HA 0.365 4.686 4.320 0.002 0.000 0.262 76 K C -0.411 176.306 176.600 0.195 0.000 0.957 76 K CA -0.786 55.675 56.287 0.289 0.000 0.842 76 K CB 1.360 33.964 32.500 0.174 0.000 1.099 76 K HN 0.866 nan 8.250 nan 0.000 0.438 77 D N 1.684 122.151 120.400 0.112 0.000 2.447 77 D HA -0.038 4.603 4.640 0.002 0.000 0.265 77 D C 0.756 177.003 176.300 -0.089 0.000 1.250 77 D CA -0.310 53.619 54.000 -0.119 0.000 1.046 77 D CB 0.567 41.162 40.800 -0.341 0.000 1.095 77 D HN 0.540 nan 8.370 nan 0.000 0.555 78 K N -0.969 119.330 120.400 -0.168 0.000 2.280 78 K HA -0.133 4.188 4.320 0.002 0.000 0.202 78 K C -0.010 176.526 176.600 -0.107 0.000 1.047 78 K CA 1.146 57.359 56.287 -0.122 0.000 0.942 78 K CB -0.141 32.271 32.500 -0.147 0.000 0.739 78 K HN 0.209 nan 8.250 nan 0.000 0.457 79 D N 0.336 120.651 120.400 -0.142 0.000 2.368 79 D HA 0.107 4.748 4.640 0.002 0.000 0.218 79 D C 0.742 177.016 176.300 -0.042 0.000 1.112 79 D CA 0.651 54.572 54.000 -0.132 0.000 0.834 79 D CB 0.847 41.492 40.800 -0.259 0.000 0.953 79 D HN 0.492 nan 8.370 nan 0.000 0.505 80 G N 0.827 109.640 108.800 0.022 0.000 2.148 80 G HA2 -0.315 3.646 3.960 0.002 0.000 0.254 80 G HA3 -0.315 3.646 3.960 0.002 0.000 0.254 80 G C -0.019 174.987 174.900 0.177 0.000 0.981 80 G CA -0.292 44.868 45.100 0.101 0.000 0.670 80 G HN 0.244 nan 8.290 nan 0.000 0.528 81 Y N 2.290 122.555 120.300 -0.059 0.000 2.465 81 Y HA 0.443 4.994 4.550 0.002 0.000 0.331 81 Y C 1.584 177.704 175.900 0.366 0.000 1.102 81 Y CA -0.097 57.983 58.100 -0.034 0.000 1.358 81 Y CB 0.609 39.126 38.460 0.094 0.000 1.213 81 Y HN 0.357 nan 8.280 nan 0.000 0.525 82 T N 1.793 116.690 114.554 0.572 0.000 2.912 82 T HA 0.342 4.693 4.350 0.002 0.000 0.280 82 T C -1.980 172.827 174.700 0.178 0.000 0.989 82 T CA -2.291 60.041 62.100 0.386 0.000 0.995 82 T CB 1.875 70.894 68.868 0.251 0.000 1.077 82 T HN 0.217 nan 8.240 nan 0.000 0.531 83 P HA -0.061 nan 4.420 nan 0.000 0.216 83 P C 1.627 178.898 177.300 -0.049 0.000 1.150 83 P CA 0.355 63.349 63.100 -0.178 0.000 0.843 83 P CB -0.045 31.490 31.700 -0.275 0.000 0.787 84 L N -1.219 119.971 121.223 -0.054 0.000 2.083 84 L HA -0.187 4.154 4.340 0.002 0.000 0.209 84 L C 2.157 178.966 176.870 -0.101 0.000 1.083 84 L CA 1.998 56.790 54.840 -0.080 0.000 0.752 84 L CB -1.322 40.669 42.059 -0.114 0.000 0.899 84 L HN 0.019 nan 8.230 nan 0.000 0.433 85 H N -0.971 118.030 119.070 -0.115 0.000 2.319 85 H HA -0.194 4.363 4.556 0.002 0.000 0.297 85 H C 2.154 177.363 175.328 -0.199 0.000 1.097 85 H CA 2.465 58.362 56.048 -0.251 0.000 1.285 85 H CB -0.226 29.163 29.762 -0.621 0.000 1.368 85 H HN 0.310 nan 8.280 nan 0.000 0.495 86 L N -0.618 120.626 121.223 0.035 0.000 2.109 86 L HA -0.075 4.267 4.340 0.002 0.000 0.207 86 L C 2.726 179.634 176.870 0.062 0.000 1.086 86 L CA 0.744 55.629 54.840 0.076 0.000 0.760 86 L CB -0.395 41.734 42.059 0.116 0.000 0.910 86 L HN 0.331 nan 8.230 nan 0.000 0.437 87 A N 0.113 122.959 122.820 0.044 0.000 1.898 87 A HA -0.096 4.225 4.320 0.002 0.000 0.216 87 A C 2.524 180.099 177.584 -0.015 0.000 1.181 87 A CA 1.551 53.624 52.037 0.061 0.000 0.620 87 A CB -0.638 18.382 19.000 0.034 0.000 0.819 87 A HN 0.363 nan 8.150 nan 0.000 0.442 88 A N -0.303 122.503 122.820 -0.024 0.000 1.902 88 A HA -0.153 4.168 4.320 0.002 0.000 0.217 88 A C 2.263 179.877 177.584 0.049 0.000 1.181 88 A CA 1.663 53.689 52.037 -0.017 0.000 0.623 88 A CB -0.501 18.483 19.000 -0.026 0.000 0.818 88 A HN 0.538 nan 8.150 nan 0.000 0.443 89 R N -0.491 120.039 120.500 0.050 0.000 2.081 89 R HA -0.127 4.214 4.340 0.002 0.000 0.235 89 R C 1.412 177.788 176.300 0.127 0.000 1.131 89 R CA 1.601 57.761 56.100 0.100 0.000 0.960 89 R CB -0.120 30.226 30.300 0.076 0.000 0.856 89 R HN 0.413 nan 8.270 nan 0.000 0.436 90 E N -0.985 119.200 120.200 -0.025 0.000 2.442 90 E HA 0.041 4.392 4.350 0.002 0.000 0.195 90 E C 0.915 177.177 176.600 -0.563 0.000 1.030 90 E CA 0.854 57.136 56.400 -0.196 0.000 0.869 90 E CB 0.660 30.242 29.700 -0.197 0.000 0.857 90 E HN 0.634 nan 8.360 nan 0.000 0.505 91 G N 1.915 110.312 108.800 -0.672 0.000 2.131 91 G HA2 -0.201 3.760 3.960 0.002 0.000 0.223 91 G HA3 -0.201 3.760 3.960 0.002 0.000 0.223 91 G C -0.098 174.447 174.900 -0.592 0.000 0.990 91 G CA -0.233 44.225 45.100 -1.069 0.000 0.671 91 G HN 0.284 nan 8.290 nan 0.000 0.521 92 H N 0.435 119.371 119.070 -0.223 0.000 3.118 92 H HA 0.303 4.860 4.556 0.001 0.000 0.266 92 H C 1.638 176.893 175.328 -0.122 0.000 1.465 92 H CA 0.274 56.233 56.048 -0.149 0.000 1.460 92 H CB 0.784 30.474 29.762 -0.121 0.000 1.661 92 H HN 0.315 nan 8.280 nan 0.000 0.516 93 L N 2.880 124.083 121.223 -0.033 0.000 2.017 93 L HA -0.152 4.189 4.340 0.002 0.000 0.208 93 L C 1.687 178.547 176.870 -0.015 0.000 1.073 93 L CA 1.783 56.599 54.840 -0.039 0.000 0.745 93 L CB 0.010 42.041 42.059 -0.046 0.000 0.894 93 L HN 0.292 nan 8.230 nan 0.000 0.432 94 E N 0.066 120.263 120.200 -0.005 0.000 2.110 94 E HA -0.190 4.161 4.350 0.002 0.000 0.193 94 E C 2.179 178.771 176.600 -0.012 0.000 0.988 94 E CA 1.914 58.308 56.400 -0.009 0.000 0.804 94 E CB -0.400 29.295 29.700 -0.009 0.000 0.745 94 E HN 0.586 nan 8.360 nan 0.000 0.458 95 I N 0.026 120.591 120.570 -0.008 0.000 2.252 95 I HA -0.241 3.930 4.170 0.002 0.000 0.245 95 I C 2.070 178.176 176.117 -0.018 0.000 1.102 95 I CA 0.633 61.922 61.300 -0.019 0.000 1.385 95 I CB -0.208 37.774 38.000 -0.030 0.000 1.064 95 I HN 0.006 nan 8.210 nan 0.000 0.414 96 V N 0.965 120.872 119.914 -0.012 0.000 2.282 96 V HA -0.320 3.801 4.120 0.002 0.000 0.249 96 V C 2.373 178.452 176.094 -0.026 0.000 1.057 96 V CA 2.082 64.367 62.300 -0.024 0.000 1.032 96 V CB -0.653 31.152 31.823 -0.030 0.000 0.645 96 V HN 0.466 nan 8.190 nan 0.000 0.447 97 E N -0.490 119.698 120.200 -0.021 0.000 2.077 97 E HA -0.171 4.180 4.350 0.002 0.000 0.193 97 E C 2.253 178.842 176.600 -0.019 0.000 0.989 97 E CA 1.435 57.823 56.400 -0.019 0.000 0.800 97 E CB -0.229 29.461 29.700 -0.016 0.000 0.746 97 E HN 0.447 nan 8.360 nan 0.000 0.452 98 V N 1.503 121.405 119.914 -0.020 0.000 2.358 98 V HA -0.240 3.881 4.120 0.002 0.000 0.246 98 V C 2.276 178.356 176.094 -0.023 0.000 1.047 98 V CA 1.378 63.666 62.300 -0.020 0.000 1.035 98 V CB -0.372 31.439 31.823 -0.021 0.000 0.658 98 V HN 0.241 nan 8.190 nan 0.000 0.452 99 L N -0.836 120.369 121.223 -0.029 0.000 1.994 99 L HA -0.205 4.136 4.340 0.002 0.000 0.208 99 L C 2.415 179.267 176.870 -0.030 0.000 1.071 99 L CA 1.615 56.435 54.840 -0.034 0.000 0.745 99 L CB -0.608 41.425 42.059 -0.043 0.000 0.892 99 L HN 0.276 nan 8.230 nan 0.000 0.431 100 L N -0.086 121.119 121.223 -0.029 0.000 2.042 100 L HA -0.270 4.071 4.340 0.002 0.000 0.210 100 L C 2.682 179.541 176.870 -0.019 0.000 1.076 100 L CA 1.522 56.347 54.840 -0.025 0.000 0.749 100 L CB -0.516 41.528 42.059 -0.025 0.000 0.893 100 L HN 0.262 nan 8.230 nan 0.000 0.432 101 K N 0.401 120.791 120.400 -0.017 0.000 2.147 101 K HA -0.131 4.190 4.320 0.002 0.000 0.205 101 K C 1.831 178.424 176.600 -0.012 0.000 1.049 101 K CA 1.199 57.478 56.287 -0.013 0.000 0.936 101 K CB -0.034 32.458 32.500 -0.013 0.000 0.722 101 K HN 0.281 nan 8.250 nan 0.000 0.446 102 A N -0.144 122.667 122.820 -0.015 0.000 2.238 102 A HA 0.234 4.555 4.320 0.002 0.000 0.208 102 A C 1.160 178.737 177.584 -0.012 0.000 1.177 102 A CA 0.656 52.685 52.037 -0.013 0.000 0.804 102 A CB -0.251 18.739 19.000 -0.017 0.000 0.823 102 A HN 0.533 nan 8.150 nan 0.000 0.482 103 G N -1.980 106.813 108.800 -0.013 0.000 2.138 103 G HA2 0.176 4.137 3.960 0.002 0.000 0.193 103 G HA3 0.176 4.137 3.960 0.002 0.000 0.193 103 G C 0.339 175.232 174.900 -0.011 0.000 0.998 103 G CA 0.027 45.121 45.100 -0.009 0.000 0.668 103 G HN 1.523 nan 8.290 nan 0.000 0.516 104 A N 0.282 123.091 122.820 -0.019 0.000 2.540 104 A HA 0.432 4.754 4.320 0.002 0.000 0.239 104 A C 0.605 178.176 177.584 -0.022 0.000 1.061 104 A CA 0.829 52.851 52.037 -0.025 0.000 0.758 104 A CB 0.293 19.270 19.000 -0.039 0.000 0.991 104 A HN 0.615 nan 8.150 nan 0.000 0.502 105 D N 2.853 123.245 120.400 -0.015 0.000 2.348 105 D HA 0.064 4.705 4.640 0.002 0.000 0.259 105 D C 0.971 177.250 176.300 -0.036 0.000 1.296 105 D CA 0.137 54.131 54.000 -0.010 0.000 0.931 105 D CB 0.712 41.520 40.800 0.013 0.000 1.067 105 D HN 0.189 nan 8.370 nan 0.000 0.503 106 V N 4.446 124.339 119.914 -0.036 0.000 2.867 106 V HA -0.135 3.986 4.120 0.002 0.000 0.260 106 V C 0.895 176.959 176.094 -0.050 0.000 1.099 106 V CA 1.361 63.630 62.300 -0.052 0.000 1.122 106 V CB -0.327 31.475 31.823 -0.035 0.000 0.708 106 V HN 0.522 nan 8.190 nan 0.000 0.490 107 N N 0.342 119.029 118.700 -0.022 0.000 2.282 107 N HA 0.308 5.049 4.740 0.002 0.000 0.240 107 N C 0.247 175.778 175.510 0.035 0.000 1.182 107 N CA 0.550 53.604 53.050 0.007 0.000 0.874 107 N CB 0.826 39.323 38.487 0.018 0.000 1.126 107 N HN 0.449 nan 8.380 nan 0.000 0.516 108 A N 1.037 123.869 122.820 0.019 0.000 2.477 108 A HA 0.193 4.514 4.320 0.002 0.000 0.246 108 A C 0.390 178.105 177.584 0.219 0.000 1.078 108 A CA 0.368 52.470 52.037 0.107 0.000 0.770 108 A CB 0.494 19.571 19.000 0.129 0.000 1.011 108 A HN 0.073 nan 8.150 nan 0.000 0.494 109 K N 1.655 122.198 120.400 0.239 0.000 2.244 109 K HA 0.313 4.634 4.320 0.002 0.000 0.260 109 K C -0.675 176.056 176.600 0.218 0.000 0.951 109 K CA -0.795 55.636 56.287 0.240 0.000 0.826 109 K CB 1.485 34.055 32.500 0.117 0.000 1.108 109 K HN 0.910 nan 8.250 nan 0.000 0.433 110 D N 1.947 122.466 120.400 0.198 0.000 2.440 110 D HA -0.027 4.614 4.640 0.002 0.000 0.269 110 D C 0.905 177.247 176.300 0.069 0.000 1.249 110 D CA -0.267 53.803 54.000 0.117 0.000 1.055 110 D CB 0.545 41.460 40.800 0.192 0.000 1.104 110 D HN 0.512 nan 8.370 nan 0.000 0.561 111 K N -0.859 119.564 120.400 0.039 0.000 2.160 111 K HA -0.195 4.126 4.320 0.002 0.000 0.206 111 K C 0.312 176.880 176.600 -0.053 0.000 1.047 111 K CA 1.585 57.866 56.287 -0.011 0.000 0.930 111 K CB -0.262 32.221 32.500 -0.028 0.000 0.720 111 K HN 0.177 nan 8.250 nan 0.000 0.450 112 D N -0.059 120.312 120.400 -0.049 0.000 2.328 112 D HA 0.122 4.763 4.640 0.002 0.000 0.221 112 D C 0.778 176.821 176.300 -0.429 0.000 1.072 112 D CA 0.781 54.651 54.000 -0.216 0.000 0.850 112 D CB 0.770 41.499 40.800 -0.118 0.000 0.922 112 D HN 0.542 nan 8.370 nan 0.000 0.516 113 G N 0.282 108.941 108.800 -0.235 0.000 2.159 113 G HA2 -0.320 3.642 3.960 0.002 0.000 0.256 113 G HA3 -0.320 3.642 3.960 0.002 0.000 0.256 113 G C 0.009 174.747 174.900 -0.270 0.000 0.977 113 G CA -0.304 44.660 45.100 -0.228 0.000 0.652 113 G HN 0.382 nan 8.290 nan 0.000 0.531 114 Y N 2.022 122.273 120.300 -0.081 0.000 2.442 114 Y HA 0.433 4.986 4.550 0.004 0.000 0.330 114 Y C 1.530 177.567 175.900 0.229 0.000 1.129 114 Y CA 0.475 58.509 58.100 -0.110 0.000 1.365 114 Y CB 0.859 39.334 38.460 0.026 0.000 1.233 114 Y HN 0.287 nan 8.280 nan 0.000 0.529 115 T N 0.214 115.090 114.554 0.537 0.000 2.936 115 T HA 0.310 4.661 4.350 0.002 0.000 0.282 115 T C -2.134 172.682 174.700 0.194 0.000 1.003 115 T CA -2.462 59.860 62.100 0.371 0.000 1.005 115 T CB 1.826 70.878 68.868 0.307 0.000 1.097 115 T HN 0.235 nan 8.240 nan 0.000 0.532 116 P HA -0.029 nan 4.420 nan 0.000 0.218 116 P C 1.659 178.961 177.300 0.004 0.000 1.148 116 P CA 0.292 63.306 63.100 -0.143 0.000 0.822 116 P CB -0.047 31.501 31.700 -0.254 0.000 0.784 117 L N -1.131 120.100 121.223 0.013 0.000 2.042 117 L HA -0.218 4.123 4.340 0.002 0.000 0.210 117 L C 2.208 179.093 176.870 0.026 0.000 1.076 117 L CA 2.067 56.907 54.840 0.000 0.000 0.749 117 L CB -1.263 40.767 42.059 -0.047 0.000 0.893 117 L HN 0.031 nan 8.230 nan 0.000 0.432 118 H N -1.175 117.956 119.070 0.102 0.000 2.290 118 H HA -0.175 4.382 4.556 0.002 0.000 0.298 118 H C 2.182 177.566 175.328 0.092 0.000 1.087 118 H CA 2.384 58.521 56.048 0.149 0.000 1.291 118 H CB -0.222 29.721 29.762 0.301 0.000 1.369 118 H HN 0.281 nan 8.280 nan 0.000 0.492 119 L N -0.443 120.907 121.223 0.212 0.000 2.056 119 L HA -0.133 4.209 4.340 0.002 0.000 0.207 119 L C 2.758 179.668 176.870 0.066 0.000 1.078 119 L CA 0.814 55.714 54.840 0.100 0.000 0.749 119 L CB -0.485 41.621 42.059 0.079 0.000 0.901 119 L HN 0.346 nan 8.230 nan 0.000 0.433 120 A N 0.153 123.019 122.820 0.076 0.000 1.877 120 A HA -0.169 4.152 4.320 0.002 0.000 0.216 120 A C 2.556 180.148 177.584 0.013 0.000 1.186 120 A CA 1.722 53.813 52.037 0.089 0.000 0.620 120 A CB -0.769 18.285 19.000 0.089 0.000 0.822 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 A N -0.195 122.635 122.820 0.016 0.000 1.873 121 A HA -0.245 4.076 4.320 0.002 0.000 0.218 121 A C 2.291 179.855 177.584 -0.034 0.000 1.193 121 A CA 2.002 54.034 52.037 -0.008 0.000 0.629 121 A CB -0.631 18.371 19.000 0.003 0.000 0.826 121 A HN 0.548 nan 8.150 nan 0.000 0.447 122 R N -0.668 119.828 120.500 -0.006 0.000 2.105 122 R HA -0.159 4.182 4.340 0.002 0.000 0.239 122 R C 1.434 177.678 176.300 -0.092 0.000 1.135 122 R CA 1.701 57.786 56.100 -0.025 0.000 0.967 122 R CB -0.148 30.154 30.300 0.003 0.000 0.861 122 R HN 0.478 nan 8.270 nan 0.000 0.442 123 E N -0.992 119.115 120.200 -0.155 0.000 2.442 123 E HA 0.038 4.389 4.350 0.002 0.000 0.195 123 E C 0.914 177.233 176.600 -0.468 0.000 1.030 123 E CA 0.837 57.043 56.400 -0.324 0.000 0.869 123 E CB 0.521 29.976 29.700 -0.408 0.000 0.857 123 E HN 0.605 nan 8.360 nan 0.000 0.505 124 G N 1.901 110.516 108.800 -0.308 0.000 2.149 124 G HA2 -0.270 3.691 3.960 0.002 0.000 0.235 124 G HA3 -0.270 3.691 3.960 0.002 0.000 0.235 124 G C -0.340 174.452 174.900 -0.180 0.000 1.018 124 G CA 0.107 45.081 45.100 -0.210 0.000 0.728 124 G HN 0.434 nan 8.290 nan 0.000 0.508 125 H N -0.330 118.724 119.070 -0.026 0.000 3.008 125 H HA 0.413 4.969 4.556 0.001 0.000 0.268 125 H C 1.561 176.875 175.328 -0.022 0.000 1.323 125 H CA -0.439 55.591 56.048 -0.030 0.000 1.401 125 H CB 1.100 30.837 29.762 -0.042 0.000 1.556 125 H HN 0.205 nan 8.280 nan 0.000 0.502 126 L N 2.650 123.925 121.223 0.087 0.000 2.027 126 L HA -0.142 4.199 4.340 0.002 0.000 0.206 126 L C 1.662 178.557 176.870 0.041 0.000 1.074 126 L CA 1.793 56.660 54.840 0.045 0.000 0.745 126 L CB 0.034 42.110 42.059 0.028 0.000 0.898 126 L HN 0.500 nan 8.230 nan 0.000 0.433 127 E N -0.148 120.075 120.200 0.039 0.000 2.077 127 E HA -0.203 4.149 4.350 0.002 0.000 0.193 127 E C 2.202 178.809 176.600 0.012 0.000 0.989 127 E CA 1.593 58.004 56.400 0.018 0.000 0.800 127 E CB -0.344 29.360 29.700 0.007 0.000 0.746 127 E HN 0.416 nan 8.360 nan 0.000 0.452 128 I N 0.475 121.056 120.570 0.018 0.000 2.208 128 I HA -0.230 3.941 4.170 0.002 0.000 0.245 128 I C 2.185 178.311 176.117 0.015 0.000 1.097 128 I CA 1.008 62.313 61.300 0.008 0.000 1.363 128 I CB -0.943 37.064 38.000 0.011 0.000 1.051 128 I HN 0.033 nan 8.210 nan 0.000 0.413 129 V N 1.153 121.086 119.914 0.031 0.000 2.287 129 V HA -0.282 3.839 4.120 0.002 0.000 0.248 129 V C 2.488 178.589 176.094 0.010 0.000 1.053 129 V CA 1.874 64.186 62.300 0.020 0.000 1.027 129 V CB -0.677 31.161 31.823 0.025 0.000 0.646 129 V HN 0.439 nan 8.190 nan 0.000 0.447 130 E N -0.311 119.895 120.200 0.011 0.000 2.058 130 E HA -0.195 4.156 4.350 0.002 0.000 0.194 130 E C 2.255 178.855 176.600 -0.000 0.000 0.997 130 E CA 1.613 58.017 56.400 0.006 0.000 0.801 130 E CB -0.301 29.403 29.700 0.007 0.000 0.746 130 E HN 0.434 nan 8.360 nan 0.000 0.450 131 V N 1.508 121.420 119.914 -0.003 0.000 2.332 131 V HA -0.265 3.856 4.120 0.002 0.000 0.248 131 V C 2.289 178.376 176.094 -0.011 0.000 1.055 131 V CA 1.521 63.816 62.300 -0.008 0.000 1.038 131 V CB -0.428 31.387 31.823 -0.012 0.000 0.651 131 V HN 0.258 nan 8.190 nan 0.000 0.450 132 L N -0.960 120.256 121.223 -0.012 0.000 2.027 132 L HA -0.171 4.171 4.340 0.002 0.000 0.206 132 L C 2.409 179.271 176.870 -0.014 0.000 1.074 132 L CA 1.449 56.278 54.840 -0.018 0.000 0.745 132 L CB -0.575 41.472 42.059 -0.020 0.000 0.898 132 L HN 0.286 nan 8.230 nan 0.000 0.433 133 L N -0.295 120.922 121.223 -0.009 0.000 1.989 133 L HA -0.248 4.093 4.340 0.002 0.000 0.211 133 L C 2.704 179.569 176.870 -0.009 0.000 1.071 133 L CA 1.461 56.296 54.840 -0.008 0.000 0.749 133 L CB -0.648 41.409 42.059 -0.003 0.000 0.890 133 L HN 0.233 nan 8.230 nan 0.000 0.431 134 K N 0.089 120.485 120.400 -0.007 0.000 2.211 134 K HA -0.146 4.175 4.320 0.002 0.000 0.204 134 K C 1.806 178.401 176.600 -0.009 0.000 1.047 134 K CA 1.432 57.715 56.287 -0.007 0.000 0.935 134 K CB -0.178 32.318 32.500 -0.007 0.000 0.728 134 K HN 0.324 nan 8.250 nan 0.000 0.452 135 A N 0.031 122.844 122.820 -0.011 0.000 2.275 135 A HA 0.264 4.585 4.320 0.002 0.000 0.212 135 A C 1.155 178.731 177.584 -0.013 0.000 1.201 135 A CA 0.748 52.778 52.037 -0.013 0.000 0.843 135 A CB 0.164 19.154 19.000 -0.017 0.000 0.873 135 A HN 0.380 nan 8.150 nan 0.000 0.492 136 G N -1.904 106.889 108.800 -0.011 0.000 2.143 136 G HA2 0.187 4.149 3.960 0.002 0.000 0.175 136 G HA3 0.187 4.149 3.960 0.002 0.000 0.175 136 G C 0.328 175.222 174.900 -0.010 0.000 1.004 136 G CA -0.034 45.060 45.100 -0.010 0.000 0.671 136 G HN 1.477 nan 8.290 nan 0.000 0.512 137 A N 0.376 123.188 122.820 -0.013 0.000 2.520 137 A HA 0.462 4.783 4.320 0.002 0.000 0.245 137 A C 0.453 178.030 177.584 -0.011 0.000 1.072 137 A CA 0.728 52.757 52.037 -0.014 0.000 0.761 137 A CB 0.317 19.305 19.000 -0.019 0.000 1.004 137 A HN 0.476 nan 8.150 nan 0.000 0.499 138 D N 2.721 123.118 120.400 -0.006 0.000 2.344 138 D HA 0.187 4.828 4.640 0.002 0.000 0.253 138 D C 1.443 177.734 176.300 -0.015 0.000 1.255 138 D CA 0.267 54.265 54.000 -0.004 0.000 0.894 138 D CB 0.661 41.467 40.800 0.011 0.000 1.067 138 D HN 0.363 nan 8.370 nan 0.000 0.492 139 V N 2.329 122.230 119.914 -0.021 0.000 2.490 139 V HA -0.174 3.947 4.120 0.002 0.000 0.250 139 V C 1.312 177.393 176.094 -0.021 0.000 1.061 139 V CA 1.221 63.506 62.300 -0.026 0.000 1.064 139 V CB -0.515 31.291 31.823 -0.028 0.000 0.670 139 V HN 0.400 nan 8.190 nan 0.000 0.461 140 N N 1.455 120.149 118.700 -0.011 0.000 2.398 140 N HA 0.280 5.022 4.740 0.002 0.000 0.188 140 N C 0.815 176.345 175.510 0.034 0.000 1.122 140 N CA 0.797 53.851 53.050 0.006 0.000 0.866 140 N CB -0.035 38.451 38.487 -0.001 0.000 0.970 140 N HN 0.686 nan 8.380 nan 0.000 0.462 141 A N 0.912 123.756 122.820 0.040 0.000 2.520 141 A HA 0.097 4.419 4.320 0.002 0.000 0.245 141 A C 0.289 177.992 177.584 0.197 0.000 1.072 141 A CA 0.206 52.307 52.037 0.107 0.000 0.761 141 A CB 0.211 19.294 19.000 0.138 0.000 1.004 141 A HN 0.224 nan 8.150 nan 0.000 0.499 142 Q N 1.087 120.994 119.800 0.179 0.000 2.337 142 Q HA 0.377 4.718 4.340 0.002 0.000 0.266 142 Q C -0.638 175.395 176.000 0.055 0.000 1.023 142 Q CA -0.903 55.004 55.803 0.174 0.000 0.829 142 Q CB 1.875 30.666 28.738 0.088 0.000 1.306 142 Q HN 0.912 nan 8.270 nan 0.000 0.449 143 D N 0.889 121.255 120.400 -0.057 0.000 2.425 143 D HA -0.025 4.616 4.640 0.002 0.000 0.274 143 D C 0.722 176.848 176.300 -0.290 0.000 1.242 143 D CA -0.263 53.508 54.000 -0.381 0.000 1.060 143 D CB 0.504 40.853 40.800 -0.751 0.000 1.112 143 D HN 0.535 nan 8.370 nan 0.000 0.561 144 K N -1.006 119.105 120.400 -0.483 0.000 2.365 144 K HA -0.004 4.317 4.320 0.002 0.000 0.199 144 K C 1.173 177.481 176.600 -0.487 0.000 1.045 144 K CA 0.803 56.789 56.287 -0.501 0.000 0.962 144 K CB -0.463 31.641 32.500 -0.661 0.000 0.759 144 K HN 0.339 nan 8.250 nan 0.000 0.469 145 F N 1.156 121.051 119.950 -0.092 0.000 2.693 145 F HA 0.303 4.830 4.527 0.001 0.000 0.303 145 F C 1.213 177.009 175.800 -0.007 0.000 1.097 145 F CA 0.137 58.119 58.000 -0.030 0.000 1.330 145 F CB 0.730 39.729 39.000 -0.002 0.000 1.067 145 F HN 0.276 nan 8.300 nan 0.000 0.565 146 G N 0.610 109.468 108.800 0.096 0.000 2.153 146 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 146 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 146 G C 0.152 175.134 174.900 0.136 0.000 0.994 146 G CA -0.271 44.884 45.100 0.091 0.000 0.698 146 G HN 0.159 nan 8.290 nan 0.000 0.521 147 K N 1.178 121.689 120.400 0.184 0.000 2.143 147 K HA 0.575 4.897 4.320 0.002 0.000 0.272 147 K C 0.881 177.669 176.600 0.313 0.000 1.001 147 K CA 0.239 56.659 56.287 0.223 0.000 0.915 147 K CB 1.469 34.114 32.500 0.241 0.000 1.047 147 K HN 0.476 nan 8.250 nan 0.000 0.458 148 T N -2.409 112.285 114.554 0.233 0.000 2.923 148 T HA 0.427 4.779 4.350 0.002 0.000 0.281 148 T C 1.380 176.116 174.700 0.060 0.000 0.995 148 T CA -0.372 61.818 62.100 0.150 0.000 0.985 148 T CB 1.424 70.365 68.868 0.123 0.000 1.114 148 T HN 0.419 nan 8.240 nan 0.000 0.548 149 A N 0.187 122.920 122.820 -0.144 0.000 1.933 149 A HA 0.044 4.365 4.320 0.002 0.000 0.218 149 A C 1.901 179.514 177.584 0.049 0.000 1.175 149 A CA 1.295 53.283 52.037 -0.082 0.000 0.628 149 A CB -1.270 17.652 19.000 -0.131 0.000 0.814 149 A HN 0.837 nan 8.150 nan 0.000 0.444 150 F N 1.402 121.330 119.950 -0.037 0.000 2.095 150 F HA -0.202 4.327 4.527 0.003 0.000 0.298 150 F C 1.838 177.643 175.800 0.008 0.000 1.104 150 F CA 2.075 60.067 58.000 -0.012 0.000 1.232 150 F CB -0.258 38.736 39.000 -0.010 0.000 0.987 150 F HN 0.253 nan 8.300 nan 0.000 0.475 151 D N 0.607 121.054 120.400 0.078 0.000 2.133 151 D HA -0.225 4.417 4.640 0.002 0.000 0.192 151 D C 2.393 178.651 176.300 -0.070 0.000 1.001 151 D CA 1.737 55.738 54.000 0.003 0.000 0.844 151 D CB -0.381 40.481 40.800 0.102 0.000 0.944 151 D HN 0.240 nan 8.370 nan 0.000 0.447 152 I N 1.087 121.645 120.570 -0.020 0.000 2.226 152 I HA -0.208 3.963 4.170 0.002 0.000 0.245 152 I C 2.611 178.670 176.117 -0.097 0.000 1.100 152 I CA 1.046 62.334 61.300 -0.021 0.000 1.374 152 I CB -1.653 36.367 38.000 0.034 0.000 1.057 152 I HN 0.013 nan 8.210 nan 0.000 0.413 153 S N 1.341 116.944 115.700 -0.161 0.000 2.399 153 S HA -0.126 4.345 4.470 0.002 0.000 0.231 153 S C 1.992 176.434 174.600 -0.264 0.000 1.022 153 S CA 0.855 58.931 58.200 -0.206 0.000 0.983 153 S CB -0.398 62.664 63.200 -0.229 0.000 0.803 153 S HN 0.270 nan 8.310 nan 0.000 0.480 154 I N 2.682 123.032 120.570 -0.367 0.000 2.286 154 I HA -0.062 4.109 4.170 0.002 0.000 0.245 154 I C 2.070 178.092 176.117 -0.158 0.000 1.104 154 I CA 1.107 62.226 61.300 -0.302 0.000 1.397 154 I CB -1.595 36.194 38.000 -0.350 0.000 1.072 154 I HN 0.263 nan 8.210 nan 0.000 0.417 155 D N 1.279 121.605 120.400 -0.122 0.000 2.104 155 D HA -0.180 4.461 4.640 0.002 0.000 0.194 155 D C 1.642 177.900 176.300 -0.070 0.000 0.994 155 D CA 1.227 55.182 54.000 -0.075 0.000 0.830 155 D CB -0.353 40.416 40.800 -0.052 0.000 0.959 155 D HN 0.270 nan 8.370 nan 0.000 0.452 156 N N -0.252 118.400 118.700 -0.079 0.000 2.398 156 N HA 0.079 4.820 4.740 0.002 0.000 0.188 156 N C 0.935 176.405 175.510 -0.067 0.000 1.122 156 N CA 0.784 53.793 53.050 -0.067 0.000 0.866 156 N CB 0.558 39.005 38.487 -0.067 0.000 0.970 156 N HN 0.205 nan 8.380 nan 0.000 0.462 157 G N 1.492 110.244 108.800 -0.079 0.000 2.305 157 G HA2 -0.304 3.657 3.960 0.002 0.000 0.287 157 G HA3 -0.304 3.657 3.960 0.002 0.000 0.287 157 G C -0.025 174.836 174.900 -0.065 0.000 1.036 157 G CA -0.026 45.031 45.100 -0.070 0.000 0.887 157 G HN 0.352 nan 8.290 nan 0.000 0.505 158 N N 0.978 119.630 118.700 -0.081 0.000 2.602 158 N HA 0.154 4.895 4.740 0.002 0.000 0.238 158 N C 1.786 177.262 175.510 -0.057 0.000 1.084 158 N CA 0.168 53.180 53.050 -0.064 0.000 0.952 158 N CB 0.470 38.917 38.487 -0.067 0.000 1.244 158 N HN 0.582 nan 8.380 nan 0.000 0.512 159 E N 2.075 122.253 120.200 -0.036 0.000 2.077 159 E HA -0.207 4.144 4.350 0.002 0.000 0.193 159 E C 0.304 176.905 176.600 0.001 0.000 0.989 159 E CA 1.115 57.504 56.400 -0.017 0.000 0.800 159 E CB -0.093 29.602 29.700 -0.008 0.000 0.746 159 E HN 0.473 nan 8.360 nan 0.000 0.452 160 D N 0.871 121.270 120.400 -0.001 0.000 2.117 160 D HA -0.107 4.534 4.640 0.002 0.000 0.197 160 D C 2.138 178.448 176.300 0.016 0.000 0.987 160 D CA 0.674 54.679 54.000 0.009 0.000 0.829 160 D CB -0.180 40.623 40.800 0.004 0.000 0.961 160 D HN 0.107 nan 8.370 nan 0.000 0.460 161 L N 1.106 122.331 121.223 0.003 0.000 2.005 161 L HA -0.079 4.263 4.340 0.002 0.000 0.207 161 L C 2.324 179.222 176.870 0.047 0.000 1.072 161 L CA 1.753 56.599 54.840 0.010 0.000 0.744 161 L CB -0.830 41.216 42.059 -0.022 0.000 0.895 161 L HN -0.046 nan 8.230 nan 0.000 0.433 162 A N -0.954 121.878 122.820 0.019 0.000 1.927 162 A HA -0.330 3.992 4.320 0.002 0.000 0.220 162 A C 2.321 180.063 177.584 0.264 0.000 1.185 162 A CA 2.245 54.348 52.037 0.110 0.000 0.639 162 A CB -0.789 18.195 19.000 -0.027 0.000 0.820 162 A HN 0.634 nan 8.150 nan 0.000 0.451 163 E N -0.288 119.992 120.200 0.134 0.000 2.015 163 E HA -0.151 4.200 4.350 0.002 0.000 0.191 163 E C 1.996 178.645 176.600 0.082 0.000 0.991 163 E CA 1.171 57.633 56.400 0.102 0.000 0.802 163 E CB -0.250 29.485 29.700 0.058 0.000 0.759 163 E HN 0.634 nan 8.360 nan 0.000 0.447 164 I N 1.063 121.672 120.570 0.066 0.000 2.185 164 I HA -0.333 3.838 4.170 0.002 0.000 0.246 164 I C 2.424 178.574 176.117 0.054 0.000 1.088 164 I CA 1.188 62.516 61.300 0.048 0.000 1.347 164 I CB -0.235 37.787 38.000 0.038 0.000 1.041 164 I HN 0.250 nan 8.210 nan 0.000 0.415 165 L N -1.024 120.260 121.223 0.102 0.000 2.270 165 L HA -0.035 4.306 4.340 0.002 0.000 0.210 165 L C 1.084 177.975 176.870 0.036 0.000 1.104 165 L CA 0.552 55.459 54.840 0.110 0.000 0.804 165 L CB -0.147 42.053 42.059 0.234 0.000 0.937 165 L HN 0.293 nan 8.230 nan 0.000 0.450 166 Q N 0.000 119.826 119.800 0.043 0.000 2.315 166 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 166 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 166 Q CB 0.000 28.451 28.738 -0.478 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481