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 1qrg_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSNIRENPVT PWNPEPSAPV IDPTAYIDPQ ASVIGEVTIG ANVMVSPMAS DATA SEQUENCE IRSDEGMPIF VGDRSNVQDG VVLHALETIN EEGEPIEDNI VEVDGKEYAV DATA SEQUENCE YIGNNVSLAH QSQVHGPAAV GDDTFIGMQA FVFKSKVGNN CVLEPRSAAI DATA SEQUENCE GVTIPDGRYI PAGMVVTSQA EADKLPEVTD DYAYSHTNEA VVYVNVHLAE DATA SEQUENCE GYKETS 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.792 175.800 -0.014 0.000 0.967 8 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 8 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 9 S N 0.196 115.949 115.700 0.088 0.000 2.472 9 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 9 S C 0.254 174.953 174.600 0.166 0.000 1.099 9 S CA -0.170 58.017 58.200 -0.021 0.000 1.077 9 S CB 0.870 64.064 63.200 -0.011 0.000 1.031 9 S HN 0.898 nan 8.310 nan 0.000 0.487 10 N N 3.910 122.663 118.700 0.087 0.000 2.422 10 N HA 0.156 4.896 4.740 -0.000 0.000 0.181 10 N C -0.151 175.395 175.510 0.059 0.000 1.080 10 N CA 0.262 53.407 53.050 0.159 0.000 0.893 10 N CB 0.013 38.575 38.487 0.125 0.000 0.973 10 N HN 0.474 nan 8.380 nan 0.000 0.456 11 I N 1.941 122.521 120.570 0.018 0.000 2.355 11 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 11 I C -0.330 175.796 176.117 0.014 0.000 0.999 11 I CA -0.924 60.376 61.300 -0.000 0.000 1.163 11 I CB 1.054 39.037 38.000 -0.029 0.000 1.316 11 I HN 0.245 nan 8.210 nan 0.000 0.454 12 R N 4.092 124.606 120.500 0.023 0.000 2.733 12 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 12 R C -1.302 175.013 176.300 0.026 0.000 1.029 12 R CA -0.988 55.128 56.100 0.027 0.000 0.888 12 R CB 1.517 31.843 30.300 0.043 0.000 1.251 12 R HN 0.360 nan 8.270 nan 0.000 0.464 13 E N 1.266 121.480 120.200 0.023 0.000 2.392 13 E HA 0.058 4.408 4.350 -0.000 0.000 0.259 13 E C -0.411 176.206 176.600 0.028 0.000 1.108 13 E CA -0.521 55.892 56.400 0.023 0.000 0.916 13 E CB 0.611 30.319 29.700 0.014 0.000 0.989 13 E HN 0.543 nan 8.360 nan 0.000 0.432 14 N N 1.481 120.201 118.700 0.034 0.000 2.445 14 N HA 0.272 5.011 4.740 -0.000 0.000 0.264 14 N C -2.575 172.942 175.510 0.012 0.000 1.227 14 N CA -1.497 51.579 53.050 0.043 0.000 0.963 14 N CB -0.203 38.327 38.487 0.072 0.000 1.188 14 N HN 0.112 nan 8.380 nan 0.000 0.491 15 P HA 0.176 nan 4.420 nan 0.000 0.279 15 P C -0.568 176.671 177.300 -0.102 0.000 1.252 15 P CA -0.579 62.496 63.100 -0.041 0.000 0.811 15 P CB 0.787 32.466 31.700 -0.036 0.000 1.035 16 V N 1.828 121.674 119.914 -0.114 0.000 2.555 16 V HA 0.315 4.434 4.120 -0.000 0.000 0.286 16 V C 1.091 177.019 176.094 -0.277 0.000 1.044 16 V CA 0.645 62.845 62.300 -0.166 0.000 1.026 16 V CB 0.309 32.062 31.823 -0.117 0.000 0.981 16 V HN 0.920 nan 8.190 nan 0.000 0.480 17 T N 2.556 116.841 114.554 -0.448 0.000 2.778 17 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 17 T C -2.365 171.981 174.700 -0.590 0.000 1.144 17 T CA -1.754 59.911 62.100 -0.725 0.000 1.010 17 T CB 1.908 69.787 68.868 -1.648 0.000 1.325 17 T HN 0.292 nan 8.240 nan 0.000 0.515 18 P HA 0.043 nan 4.420 nan 0.000 0.219 18 P C 0.622 177.904 177.300 -0.030 0.000 1.146 18 P CA 1.011 64.013 63.100 -0.163 0.000 0.808 18 P CB -0.168 31.545 31.700 0.021 0.000 0.779 19 W N -2.223 119.085 121.300 0.013 0.000 3.127 19 W HA 0.424 5.084 4.660 -0.001 0.000 0.344 19 W C -0.212 176.312 176.519 0.009 0.000 1.151 19 W CA -0.350 57.002 57.345 0.011 0.000 1.765 19 W CB -1.014 28.454 29.460 0.014 0.000 1.085 19 W HN -0.201 nan 8.180 nan 0.000 0.596 20 N N 1.265 119.838 118.700 -0.211 0.000 2.725 20 N HA 0.245 4.985 4.740 -0.000 0.000 0.248 20 N C -1.888 173.545 175.510 -0.128 0.000 1.402 20 N CA -1.819 51.161 53.050 -0.117 0.000 0.766 20 N CB 1.078 39.457 38.487 -0.180 0.000 1.223 20 N HN -0.296 nan 8.380 nan 0.000 0.515 21 P HA -0.018 nan 4.420 nan 0.000 0.217 21 P C -0.175 177.098 177.300 -0.045 0.000 1.150 21 P CA 1.343 64.409 63.100 -0.057 0.000 0.832 21 P CB 0.175 31.860 31.700 -0.025 0.000 0.787 22 E N 0.846 121.029 120.200 -0.027 0.000 2.186 22 E HA 0.470 4.820 4.350 -0.000 0.000 0.255 22 E C -2.822 173.773 176.600 -0.009 0.000 0.881 22 E CA -2.606 53.785 56.400 -0.016 0.000 0.752 22 E CB 0.173 29.871 29.700 -0.004 0.000 1.176 22 E HN 0.130 nan 8.360 nan 0.000 0.421 23 P HA 0.240 nan 4.420 nan 0.000 0.267 23 P C -0.537 176.768 177.300 0.009 0.000 1.200 23 P CA -0.024 63.073 63.100 -0.004 0.000 0.772 23 P CB 1.007 32.701 31.700 -0.009 0.000 0.855 24 S N 0.684 116.396 115.700 0.020 0.000 2.536 24 S HA 0.765 5.235 4.470 -0.000 0.000 0.298 24 S C -0.591 174.024 174.600 0.025 0.000 1.083 24 S CA -0.622 57.593 58.200 0.025 0.000 0.995 24 S CB 1.973 65.195 63.200 0.036 0.000 1.058 24 S HN 0.545 nan 8.310 nan 0.000 0.488 25 A N 2.613 125.446 122.820 0.021 0.000 2.325 25 A HA 0.844 5.164 4.320 -0.000 0.000 0.333 25 A C -2.893 174.701 177.584 0.017 0.000 1.155 25 A CA -2.169 49.878 52.037 0.017 0.000 0.814 25 A CB 0.035 19.041 19.000 0.010 0.000 1.206 25 A HN 0.518 nan 8.150 nan 0.000 0.482 26 P HA 0.181 nan 4.420 nan 0.000 0.266 26 P C -0.818 176.481 177.300 -0.000 0.000 1.195 26 P CA 0.166 63.269 63.100 0.005 0.000 0.768 26 P CB 0.576 32.270 31.700 -0.009 0.000 0.838 27 V N 5.703 125.617 119.914 -0.000 0.000 2.294 27 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 27 V C 0.258 176.336 176.094 -0.027 0.000 1.027 27 V CA -0.123 62.175 62.300 -0.002 0.000 0.823 27 V CB 0.254 32.089 31.823 0.019 0.000 1.030 27 V HN 0.395 nan 8.190 nan 0.000 0.457 28 I N 3.591 124.142 120.570 -0.031 0.000 2.406 28 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 28 I C 0.248 176.342 176.117 -0.037 0.000 0.999 28 I CA -0.510 60.761 61.300 -0.049 0.000 1.124 28 I CB 1.749 39.718 38.000 -0.052 0.000 1.289 28 I HN 0.502 nan 8.210 nan 0.000 0.441 29 D N 8.180 128.553 120.400 -0.044 0.000 2.472 29 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 29 D C -1.599 174.691 176.300 -0.017 0.000 1.141 29 D CA -1.082 52.902 54.000 -0.027 0.000 0.875 29 D CB 1.717 42.497 40.800 -0.033 0.000 1.192 29 D HN 0.243 nan 8.370 nan 0.000 0.450 30 P HA -0.115 nan 4.420 nan 0.000 0.221 30 P C 1.076 178.382 177.300 0.010 0.000 1.145 30 P CA 1.283 64.383 63.100 0.001 0.000 0.795 30 P CB -0.035 31.666 31.700 0.003 0.000 0.775 31 T N -4.504 110.053 114.554 0.004 0.000 3.107 31 T HA 0.415 4.765 4.350 -0.000 0.000 0.249 31 T C 0.864 175.578 174.700 0.024 0.000 1.096 31 T CA -0.166 61.939 62.100 0.009 0.000 1.012 31 T CB -0.402 68.461 68.868 -0.009 0.000 0.977 31 T HN 0.021 nan 8.240 nan 0.000 0.527 32 A N 1.009 123.838 122.820 0.016 0.000 2.322 32 A HA 0.596 4.916 4.320 -0.000 0.000 0.269 32 A C -0.881 176.755 177.584 0.088 0.000 1.094 32 A CA -0.727 51.327 52.037 0.028 0.000 0.807 32 A CB 0.220 19.206 19.000 -0.024 0.000 1.047 32 A HN 0.556 nan 8.150 nan 0.000 0.487 33 Y N 2.449 122.737 120.300 -0.020 0.000 2.328 33 Y HA 0.536 5.085 4.550 -0.000 0.000 0.336 33 Y C -0.868 175.006 175.900 -0.044 0.000 0.960 33 Y CA -1.320 56.772 58.100 -0.014 0.000 1.134 33 Y CB 1.031 39.507 38.460 0.025 0.000 1.166 33 Y HN 0.435 nan 8.280 nan 0.000 0.464 34 I N 5.971 126.150 120.570 -0.653 0.000 2.328 34 I HA 0.139 4.308 4.170 -0.000 0.000 0.287 34 I C -0.022 175.586 176.117 -0.848 0.000 1.012 34 I CA -0.742 60.234 61.300 -0.540 0.000 1.195 34 I CB 0.748 38.573 38.000 -0.292 0.000 1.350 34 I HN 0.728 nan 8.210 nan 0.000 0.464 35 D N 8.956 128.963 120.400 -0.655 0.000 2.449 35 D HA 0.069 4.709 4.640 -0.000 0.000 0.236 35 D C -1.351 174.787 176.300 -0.269 0.000 1.149 35 D CA -0.676 53.058 54.000 -0.444 0.000 0.878 35 D CB 1.270 41.976 40.800 -0.157 0.000 1.198 35 D HN 0.293 nan 8.370 nan 0.000 0.446 36 P HA -0.124 nan 4.420 nan 0.000 0.222 36 P C 0.200 177.488 177.300 -0.020 0.000 1.147 36 P CA 1.195 64.241 63.100 -0.090 0.000 0.790 36 P CB 0.179 31.849 31.700 -0.050 0.000 0.780 37 Q N -0.990 118.803 119.800 -0.012 0.000 2.204 37 Q HA 0.367 4.707 4.340 -0.000 0.000 0.209 37 Q C 0.401 176.407 176.000 0.009 0.000 0.861 37 Q CA -0.458 55.363 55.803 0.030 0.000 0.971 37 Q CB 0.401 29.159 28.738 0.033 0.000 1.095 37 Q HN 0.125 nan 8.270 nan 0.000 0.486 38 A N 0.564 123.369 122.820 -0.025 0.000 2.269 38 A HA 0.608 4.928 4.320 -0.000 0.000 0.319 38 A C -0.371 177.210 177.584 -0.006 0.000 1.110 38 A CA -0.445 51.575 52.037 -0.029 0.000 0.847 38 A CB 1.521 20.483 19.000 -0.064 0.000 1.161 38 A HN 0.070 nan 8.150 nan 0.000 0.497 39 S N -0.232 115.466 115.700 -0.003 0.000 2.519 39 S HA 0.604 5.073 4.470 -0.000 0.000 0.309 39 S C -1.324 173.277 174.600 0.001 0.000 1.100 39 S CA -0.443 57.765 58.200 0.013 0.000 1.059 39 S CB 0.807 64.014 63.200 0.012 0.000 1.008 39 S HN 0.865 nan 8.310 nan 0.000 0.478 40 V N 6.715 126.630 119.914 0.003 0.000 2.482 40 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 40 V C -0.683 175.419 176.094 0.015 0.000 1.026 40 V CA -0.490 61.808 62.300 -0.002 0.000 0.856 40 V CB 1.250 33.057 31.823 -0.027 0.000 1.001 40 V HN 0.853 nan 8.190 nan 0.000 0.424 41 I N 3.832 124.420 120.570 0.029 0.000 2.545 41 I HA 0.811 4.981 4.170 -0.000 0.000 0.292 41 I C 0.852 177.000 176.117 0.051 0.000 1.040 41 I CA 0.052 61.377 61.300 0.042 0.000 1.068 41 I CB 1.947 39.980 38.000 0.054 0.000 1.251 41 I HN 0.865 nan 8.210 nan 0.000 0.424 42 G N 4.921 113.749 108.800 0.047 0.000 2.512 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.240 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.240 42 G C -0.057 174.873 174.900 0.051 0.000 1.246 42 G CA -0.212 44.920 45.100 0.054 0.000 0.919 42 G HN 0.769 nan 8.290 nan 0.000 0.577 43 E N 0.242 120.480 120.200 0.062 0.000 1.852 43 E HA 0.447 4.796 4.350 -0.000 0.000 0.276 43 E C -0.222 176.423 176.600 0.075 0.000 1.163 43 E CA -0.315 56.125 56.400 0.066 0.000 1.117 43 E CB -0.159 29.584 29.700 0.073 0.000 1.124 43 E HN 0.474 nan 8.360 nan 0.000 0.458 44 V N 2.766 122.713 119.914 0.056 0.000 2.680 44 V HA 0.343 4.463 4.120 -0.000 0.000 0.309 44 V C -0.023 176.087 176.094 0.026 0.000 1.052 44 V CA -0.785 61.540 62.300 0.042 0.000 0.908 44 V CB 2.345 34.173 31.823 0.009 0.000 1.001 44 V HN 0.407 nan 8.190 nan 0.000 0.431 45 T N 5.734 120.294 114.554 0.010 0.000 2.792 45 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 45 T C -0.642 173.892 174.700 -0.276 0.000 0.990 45 T CA -0.276 61.780 62.100 -0.072 0.000 0.960 45 T CB 0.854 69.762 68.868 0.066 0.000 0.939 45 T HN 0.286 nan 8.240 nan 0.000 0.439 46 I N 2.950 123.384 120.570 -0.225 0.000 2.406 46 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 46 I C 0.999 176.973 176.117 -0.239 0.000 0.999 46 I CA -0.562 60.585 61.300 -0.255 0.000 1.124 46 I CB 1.271 39.179 38.000 -0.154 0.000 1.289 46 I HN 0.713 nan 8.210 nan 0.000 0.441 47 G N 3.902 112.525 108.800 -0.295 0.000 2.543 47 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 47 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 47 G C -0.136 174.700 174.900 -0.106 0.000 1.310 47 G CA -0.453 44.529 45.100 -0.196 0.000 1.025 47 G HN 0.745 nan 8.290 nan 0.000 0.502 48 A N -0.508 122.276 122.820 -0.060 0.000 2.425 48 A HA 0.402 4.721 4.320 -0.000 0.000 0.242 48 A C 1.006 178.567 177.584 -0.037 0.000 1.077 48 A CA 0.228 52.243 52.037 -0.037 0.000 0.781 48 A CB -0.100 18.888 19.000 -0.020 0.000 1.020 48 A HN 1.015 nan 8.150 nan 0.000 0.494 49 N N -1.077 117.606 118.700 -0.028 0.000 2.714 49 N HA -0.146 4.593 4.740 -0.000 0.000 0.250 49 N C -0.300 175.200 175.510 -0.016 0.000 1.117 49 N CA 1.028 54.062 53.050 -0.028 0.000 0.719 49 N CB -1.560 36.898 38.487 -0.049 0.000 1.081 49 N HN 0.415 nan 8.380 nan 0.000 0.557 50 V N 1.075 120.978 119.914 -0.019 0.000 2.607 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.289 50 V C 0.697 176.807 176.094 0.027 0.000 1.053 50 V CA -0.382 61.906 62.300 -0.020 0.000 0.996 50 V CB 1.664 33.448 31.823 -0.065 0.000 0.995 50 V HN 0.229 nan 8.190 nan 0.000 0.476 51 M N 6.230 125.855 119.600 0.041 0.000 2.101 51 M HA 0.518 4.998 4.480 -0.000 0.000 0.340 51 M C -1.146 175.183 176.300 0.048 0.000 1.057 51 M CA 0.061 55.420 55.300 0.099 0.000 0.984 51 M CB 1.308 33.977 32.600 0.116 0.000 1.560 51 M HN 0.315 nan 8.290 nan 0.000 0.435 52 V N 4.856 124.784 119.914 0.025 0.000 2.347 52 V HA 0.499 4.619 4.120 -0.000 0.000 0.280 52 V C 0.105 176.182 176.094 -0.029 0.000 1.021 52 V CA -0.497 61.784 62.300 -0.031 0.000 0.847 52 V CB 0.981 32.757 31.823 -0.079 0.000 0.990 52 V HN 0.995 nan 8.190 nan 0.000 0.444 53 S N 6.462 122.157 115.700 -0.010 0.000 2.655 53 S HA 0.456 4.926 4.470 -0.000 0.000 0.265 53 S C -2.404 172.187 174.600 -0.015 0.000 1.240 53 S CA -0.958 57.240 58.200 -0.004 0.000 0.986 53 S CB 0.855 64.082 63.200 0.046 0.000 0.985 53 S HN 0.557 nan 8.310 nan 0.000 0.562 54 P HA 0.057 nan 4.420 nan 0.000 0.265 54 P C 0.216 177.523 177.300 0.013 0.000 1.187 54 P CA 0.487 63.586 63.100 -0.002 0.000 0.766 54 P CB 0.119 31.826 31.700 0.011 0.000 0.820 55 M N -2.072 117.533 119.600 0.008 0.000 2.907 55 M HA -0.220 4.260 4.480 -0.000 0.000 0.186 55 M C 0.308 176.612 176.300 0.008 0.000 0.631 55 M CA 0.808 56.114 55.300 0.010 0.000 0.700 55 M CB -3.137 29.473 32.600 0.016 0.000 2.523 55 M HN 0.408 nan 8.290 nan 0.000 0.323 56 A N 0.718 123.539 122.820 0.002 0.000 2.386 56 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 56 A C 0.685 178.265 177.584 -0.006 0.000 1.082 56 A CA 0.585 52.621 52.037 -0.002 0.000 0.789 56 A CB 0.648 19.641 19.000 -0.012 0.000 1.025 56 A HN 0.506 nan 8.150 nan 0.000 0.490 57 S N 1.278 116.977 115.700 -0.002 0.000 2.756 57 S HA 0.567 5.036 4.470 -0.000 0.000 0.303 57 S C -0.901 173.704 174.600 0.009 0.000 1.135 57 S CA -0.492 57.708 58.200 -0.000 0.000 1.066 57 S CB -0.016 63.181 63.200 -0.006 0.000 1.008 57 S HN 0.500 nan 8.310 nan 0.000 0.482 58 I N 5.057 125.632 120.570 0.009 0.000 2.354 58 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 58 I C 0.130 176.274 176.117 0.045 0.000 1.007 58 I CA -0.455 60.855 61.300 0.017 0.000 1.167 58 I CB 1.280 39.274 38.000 -0.010 0.000 1.320 58 I HN 0.475 nan 8.210 nan 0.000 0.458 59 R N 4.324 124.881 120.500 0.096 0.000 2.467 59 R HA 0.318 4.657 4.340 -0.000 0.000 0.299 59 R C -0.862 175.552 176.300 0.190 0.000 1.120 59 R CA -0.183 56.009 56.100 0.154 0.000 0.940 59 R CB 1.438 31.845 30.300 0.178 0.000 1.161 59 R HN 0.529 nan 8.270 nan 0.000 0.506 60 S N 3.204 118.969 115.700 0.109 0.000 2.790 60 S HA 0.130 4.599 4.470 -0.000 0.000 0.202 60 S C -0.223 174.443 174.600 0.110 0.000 1.383 60 S CA -0.602 57.639 58.200 0.068 0.000 1.026 60 S CB 0.293 63.528 63.200 0.058 0.000 1.253 60 S HN 0.762 nan 8.310 nan 0.000 0.489 61 D N 1.367 121.862 120.400 0.158 0.000 2.514 61 D HA 0.134 4.774 4.640 -0.000 0.000 0.225 61 D C 0.869 177.416 176.300 0.411 0.000 1.159 61 D CA -0.124 54.032 54.000 0.260 0.000 0.823 61 D CB 0.052 41.008 40.800 0.259 0.000 1.097 61 D HN 0.560 nan 8.370 nan 0.000 0.519 62 E N 0.635 120.925 120.200 0.150 0.000 2.831 62 E HA 0.315 4.665 4.350 -0.000 0.000 0.254 62 E C 0.721 177.200 176.600 -0.201 0.000 1.015 62 E CA -0.054 56.300 56.400 -0.076 0.000 1.016 62 E CB 0.164 29.754 29.700 -0.184 0.000 2.665 62 E HN 0.064 nan 8.360 nan 0.000 0.583 63 G N 1.465 110.109 108.800 -0.261 0.000 2.378 63 G HA2 0.478 4.437 3.960 -0.000 0.000 0.255 63 G HA3 0.478 4.437 3.960 -0.000 0.000 0.255 63 G C -0.557 174.292 174.900 -0.086 0.000 1.270 63 G CA -0.023 44.977 45.100 -0.168 0.000 0.876 63 G HN 0.227 nan 8.290 nan 0.000 0.521 64 M N 3.088 122.681 119.600 -0.013 0.000 2.578 64 M HA 0.391 4.871 4.480 -0.000 0.000 0.276 64 M C -2.608 173.722 176.300 0.049 0.000 1.245 64 M CA -1.702 53.620 55.300 0.037 0.000 0.871 64 M CB 3.110 35.751 32.600 0.067 0.000 1.722 64 M HN 0.288 nan 8.290 nan 0.000 0.473 65 P HA 0.546 nan 4.420 nan 0.000 0.281 65 P C -1.296 176.127 177.300 0.205 0.000 1.264 65 P CA -0.382 62.801 63.100 0.139 0.000 0.824 65 P CB 1.089 32.895 31.700 0.178 0.000 1.092 66 I N 1.159 121.831 120.570 0.171 0.000 2.362 66 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 66 I C -0.227 176.001 176.117 0.185 0.000 0.994 66 I CA -0.788 60.603 61.300 0.152 0.000 1.158 66 I CB 0.963 38.995 38.000 0.053 0.000 1.315 66 I HN 0.262 nan 8.210 nan 0.000 0.451 67 F N 7.430 127.379 119.950 -0.002 0.000 2.480 67 F HA 0.704 5.231 4.527 -0.000 0.000 0.329 67 F C -1.002 174.641 175.800 -0.260 0.000 1.091 67 F CA -0.583 57.358 58.000 -0.099 0.000 0.972 67 F CB 1.455 40.396 39.000 -0.099 0.000 1.150 67 F HN 0.036 nan 8.300 nan 0.000 0.467 68 V N 5.794 125.280 119.914 -0.714 0.000 2.443 68 V HA 0.534 4.654 4.120 -0.000 0.000 0.293 68 V C 0.423 176.054 176.094 -0.772 0.000 1.021 68 V CA -0.550 61.435 62.300 -0.526 0.000 0.848 68 V CB 1.039 32.676 31.823 -0.310 0.000 0.998 68 V HN 1.023 nan 8.190 nan 0.000 0.424 69 G N 2.667 111.186 108.800 -0.467 0.000 2.588 69 G HA2 0.313 4.272 3.960 -0.000 0.000 0.278 69 G HA3 0.313 4.272 3.960 -0.000 0.000 0.278 69 G C -0.381 174.426 174.900 -0.155 0.000 1.307 69 G CA -0.524 44.432 45.100 -0.240 0.000 1.016 69 G HN 0.631 nan 8.290 nan 0.000 0.503 70 D N -0.186 120.187 120.400 -0.044 0.000 2.443 70 D HA 0.132 4.771 4.640 -0.000 0.000 0.239 70 D C 0.766 177.055 176.300 -0.017 0.000 1.136 70 D CA 0.437 54.418 54.000 -0.031 0.000 0.879 70 D CB 0.603 41.412 40.800 0.015 0.000 1.195 70 D HN 0.481 nan 8.370 nan 0.000 0.443 71 R N -0.299 120.188 120.500 -0.022 0.000 3.641 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.286 71 R C -0.254 176.047 176.300 0.002 0.000 1.153 71 R CA 0.392 56.488 56.100 -0.006 0.000 0.775 71 R CB -1.901 28.406 30.300 0.012 0.000 1.215 71 R HN 0.243 nan 8.270 nan 0.000 0.474 72 S N 0.205 115.890 115.700 -0.025 0.000 2.722 72 S HA 0.558 5.028 4.470 -0.000 0.000 0.292 72 S C 0.001 174.586 174.600 -0.025 0.000 1.135 72 S CA -0.833 57.352 58.200 -0.026 0.000 1.003 72 S CB 1.565 64.725 63.200 -0.067 0.000 1.067 72 S HN 0.461 nan 8.310 nan 0.000 0.546 73 N N -1.294 117.393 118.700 -0.022 0.000 2.235 73 N HA 0.578 5.318 4.740 -0.000 0.000 0.293 73 N C -1.818 173.662 175.510 -0.049 0.000 1.083 73 N CA -0.858 52.181 53.050 -0.019 0.000 0.801 73 N CB 1.318 39.812 38.487 0.011 0.000 1.559 73 N HN 0.217 nan 8.380 nan 0.000 0.472 74 V N 1.352 121.238 119.914 -0.047 0.000 2.305 74 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 74 V C -0.065 176.000 176.094 -0.048 0.000 1.020 74 V CA -0.559 61.706 62.300 -0.058 0.000 0.811 74 V CB 0.374 32.164 31.823 -0.055 0.000 1.031 74 V HN 0.695 nan 8.190 nan 0.000 0.439 75 Q N 1.597 121.349 119.800 -0.080 0.000 2.397 75 Q HA 0.293 4.633 4.340 -0.000 0.000 0.193 75 Q C -0.535 175.475 176.000 0.017 0.000 1.083 75 Q CA -0.798 54.960 55.803 -0.076 0.000 1.108 75 Q CB 0.741 29.286 28.738 -0.321 0.000 1.172 75 Q HN 0.665 nan 8.270 nan 0.000 0.617 76 D N -0.017 120.470 120.400 0.144 0.000 2.458 76 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 76 D C 0.766 177.132 176.300 0.109 0.000 1.146 76 D CA 1.234 55.320 54.000 0.144 0.000 0.877 76 D CB 0.222 41.132 40.800 0.183 0.000 1.176 76 D HN 0.776 nan 8.370 nan 0.000 0.461 77 G N 1.151 109.986 108.800 0.058 0.000 2.168 77 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.263 77 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.263 77 G C 0.382 175.304 174.900 0.036 0.000 0.977 77 G CA 0.121 45.246 45.100 0.043 0.000 0.659 77 G HN 0.525 nan 8.290 nan 0.000 0.533 78 V N 0.465 120.395 119.914 0.027 0.000 2.637 78 V HA 0.421 4.541 4.120 -0.000 0.000 0.296 78 V C 0.881 176.986 176.094 0.019 0.000 1.046 78 V CA -0.192 62.118 62.300 0.017 0.000 1.066 78 V CB 1.683 33.499 31.823 -0.011 0.000 0.968 78 V HN 0.236 nan 8.190 nan 0.000 0.483 79 V N 6.697 126.634 119.914 0.037 0.000 2.459 79 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 79 V C -0.190 175.935 176.094 0.051 0.000 1.029 79 V CA -0.533 61.793 62.300 0.044 0.000 0.874 79 V CB 1.699 33.557 31.823 0.058 0.000 0.985 79 V HN 0.606 nan 8.190 nan 0.000 0.438 80 L N 5.316 126.561 121.223 0.037 0.000 2.356 80 L HA 0.703 5.043 4.340 -0.000 0.000 0.277 80 L C -0.468 176.435 176.870 0.055 0.000 0.996 80 L CA -0.391 54.461 54.840 0.019 0.000 0.822 80 L CB 1.615 43.670 42.059 -0.007 0.000 1.256 80 L HN 0.720 nan 8.230 nan 0.000 0.413 81 H N 2.019 120.975 119.070 -0.190 0.000 2.967 81 H HA 0.791 5.347 4.556 -0.000 0.000 0.318 81 H C -1.933 173.047 175.328 -0.580 0.000 1.375 81 H CA -0.470 55.419 56.048 -0.265 0.000 1.132 81 H CB 2.577 32.241 29.762 -0.163 0.000 1.848 81 H HN 0.711 nan 8.280 nan 0.000 0.524 82 A N 2.111 124.345 122.820 -0.976 0.000 2.594 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.295 82 A C -1.281 176.141 177.584 -0.270 0.000 1.071 82 A CA -0.720 50.971 52.037 -0.576 0.000 0.685 82 A CB 1.312 20.137 19.000 -0.292 0.000 1.285 82 A HN 0.482 nan 8.150 nan 0.000 0.405 83 L N 1.495 122.773 121.223 0.091 0.000 2.461 83 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 83 L C 0.982 177.797 176.870 -0.093 0.000 1.197 83 L CA -0.259 54.628 54.840 0.078 0.000 0.836 83 L CB 0.392 42.553 42.059 0.170 0.000 1.105 83 L HN 0.896 nan 8.230 nan 0.000 0.477 84 E N 0.129 120.220 120.200 -0.182 0.000 2.529 84 E HA -0.053 4.297 4.350 -0.000 0.000 0.259 84 E C 0.373 176.870 176.600 -0.173 0.000 0.966 84 E CA 0.320 56.538 56.400 -0.304 0.000 0.937 84 E CB 0.210 29.617 29.700 -0.488 0.000 0.923 84 E HN 0.738 nan 8.360 nan 0.000 0.468 85 T N 0.622 115.085 114.554 -0.151 0.000 3.040 85 T HA 0.223 4.572 4.350 -0.000 0.000 0.250 85 T C 0.619 175.292 174.700 -0.045 0.000 1.058 85 T CA -0.227 61.829 62.100 -0.072 0.000 0.988 85 T CB 0.296 69.138 68.868 -0.042 0.000 0.993 85 T HN 0.393 nan 8.240 nan 0.000 0.519 86 I N 2.320 122.859 120.570 -0.051 0.000 2.512 86 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 86 I C -0.087 176.042 176.117 0.021 0.000 1.069 86 I CA -0.945 60.367 61.300 0.020 0.000 1.056 86 I CB 1.014 39.076 38.000 0.104 0.000 1.229 86 I HN 0.384 nan 8.210 nan 0.000 0.429 87 N N 4.137 122.853 118.700 0.027 0.000 2.508 87 N HA 0.258 4.998 4.740 -0.000 0.000 0.285 87 N C 1.042 176.610 175.510 0.098 0.000 1.144 87 N CA -0.364 52.708 53.050 0.037 0.000 0.978 87 N CB 0.807 39.302 38.487 0.013 0.000 1.180 87 N HN 0.643 nan 8.380 nan 0.000 0.484 88 E N -0.080 120.198 120.200 0.129 0.000 2.661 88 E HA -0.357 3.993 4.350 -0.000 0.000 0.250 88 E C 0.668 177.328 176.600 0.100 0.000 1.059 88 E CA 2.526 59.008 56.400 0.137 0.000 1.381 88 E CB -0.361 29.395 29.700 0.093 0.000 1.255 88 E HN 0.914 nan 8.360 nan 0.000 0.469 89 E N 0.017 120.258 120.200 0.070 0.000 2.463 89 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 89 E C 1.031 177.659 176.600 0.048 0.000 1.083 89 E CA 0.349 56.779 56.400 0.050 0.000 0.872 89 E CB 0.130 29.851 29.700 0.036 0.000 0.966 89 E HN 0.510 nan 8.360 nan 0.000 0.491 90 G N 0.689 109.528 108.800 0.066 0.000 2.143 90 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.248 90 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.248 90 G C 0.106 175.033 174.900 0.045 0.000 0.991 90 G CA 0.396 45.533 45.100 0.062 0.000 0.689 90 G HN 0.510 nan 8.290 nan 0.000 0.522 91 E N 0.832 121.055 120.200 0.039 0.000 2.227 91 E HA 0.668 5.018 4.350 -0.000 0.000 0.282 91 E C -2.203 174.406 176.600 0.016 0.000 1.015 91 E CA -1.633 54.780 56.400 0.022 0.000 0.823 91 E CB 0.463 30.172 29.700 0.015 0.000 1.081 91 E HN 0.268 nan 8.360 nan 0.000 0.396 92 P HA 0.188 nan 4.420 nan 0.000 0.271 92 P C -0.506 176.787 177.300 -0.011 0.000 1.233 92 P CA -0.058 63.040 63.100 -0.003 0.000 0.764 92 P CB 0.250 31.945 31.700 -0.010 0.000 0.825 93 I N 3.904 124.463 120.570 -0.019 0.000 2.256 93 I HA 0.053 4.223 4.170 -0.000 0.000 0.294 93 I C 1.533 177.635 176.117 -0.025 0.000 1.127 93 I CA -0.156 61.130 61.300 -0.023 0.000 1.247 93 I CB 0.252 38.233 38.000 -0.033 0.000 1.460 93 I HN 0.262 nan 8.210 nan 0.000 0.511 94 E N 2.992 123.178 120.200 -0.023 0.000 2.209 94 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 94 E C 1.094 177.678 176.600 -0.028 0.000 0.993 94 E CA 1.150 57.535 56.400 -0.025 0.000 0.819 94 E CB 0.045 29.731 29.700 -0.024 0.000 0.745 94 E HN 0.596 nan 8.360 nan 0.000 0.477 95 D N 0.682 121.065 120.400 -0.029 0.000 2.264 95 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 95 D C 0.898 177.176 176.300 -0.038 0.000 0.966 95 D CA 0.624 54.603 54.000 -0.036 0.000 0.864 95 D CB -0.132 40.645 40.800 -0.038 0.000 0.933 95 D HN 0.080 nan 8.370 nan 0.000 0.499 96 N N -0.077 118.606 118.700 -0.028 0.000 2.268 96 N HA 0.173 4.913 4.740 -0.000 0.000 0.204 96 N C -0.200 175.304 175.510 -0.009 0.000 1.124 96 N CA 0.023 53.062 53.050 -0.018 0.000 0.838 96 N CB 1.063 39.539 38.487 -0.018 0.000 0.994 96 N HN 0.223 nan 8.380 nan 0.000 0.489 97 I N 0.800 121.363 120.570 -0.012 0.000 2.465 97 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 97 I C -0.117 176.004 176.117 0.006 0.000 1.014 97 I CA -1.200 60.099 61.300 -0.001 0.000 1.093 97 I CB 2.069 40.058 38.000 -0.018 0.000 1.267 97 I HN -0.246 nan 8.210 nan 0.000 0.431 98 V N 2.279 122.218 119.914 0.042 0.000 2.713 98 V HA 0.679 4.799 4.120 -0.000 0.000 0.307 98 V C -0.494 175.632 176.094 0.054 0.000 1.052 98 V CA -0.574 61.751 62.300 0.042 0.000 0.967 98 V CB 1.733 33.592 31.823 0.059 0.000 1.019 98 V HN 0.837 nan 8.190 nan 0.000 0.459 99 E N 2.571 122.776 120.200 0.007 0.000 2.165 99 E HA 0.680 5.029 4.350 -0.000 0.000 0.266 99 E C -1.577 174.986 176.600 -0.062 0.000 0.889 99 E CA -0.562 55.826 56.400 -0.020 0.000 0.756 99 E CB 1.882 31.555 29.700 -0.044 0.000 1.131 99 E HN 0.723 nan 8.360 nan 0.000 0.411 100 V N 4.454 124.320 119.914 -0.080 0.000 2.623 100 V HA 0.260 4.380 4.120 -0.000 0.000 0.304 100 V C -0.869 175.108 176.094 -0.195 0.000 1.054 100 V CA -0.941 61.194 62.300 -0.275 0.000 0.882 100 V CB 1.843 33.164 31.823 -0.837 0.000 1.002 100 V HN 0.910 nan 8.190 nan 0.000 0.424 101 D N 3.947 124.246 120.400 -0.169 0.000 2.704 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.232 101 D C 1.362 177.617 176.300 -0.075 0.000 1.183 101 D CA 1.706 55.643 54.000 -0.105 0.000 0.647 101 D CB -1.036 39.702 40.800 -0.103 0.000 1.013 101 D HN 1.513 nan 8.370 nan 0.000 0.415 102 G N -0.647 108.109 108.800 -0.072 0.000 2.187 102 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.261 102 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.261 102 G C 0.289 175.136 174.900 -0.088 0.000 1.000 102 G CA 1.109 46.169 45.100 -0.068 0.000 0.718 102 G HN 0.560 nan 8.290 nan 0.000 0.519 103 K N -0.162 120.172 120.400 -0.109 0.000 2.385 103 K HA 0.586 4.906 4.320 -0.000 0.000 0.248 103 K C -0.289 176.098 176.600 -0.356 0.000 0.955 103 K CA -0.753 55.396 56.287 -0.230 0.000 0.816 103 K CB 1.880 34.209 32.500 -0.284 0.000 1.250 103 K HN 0.245 nan 8.250 nan 0.000 0.434 104 E N 1.513 121.424 120.200 -0.481 0.000 2.191 104 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 104 E C -1.193 175.020 176.600 -0.645 0.000 0.972 104 E CA -0.563 55.605 56.400 -0.387 0.000 0.804 104 E CB 1.097 30.673 29.700 -0.207 0.000 1.110 104 E HN 0.345 nan 8.360 nan 0.000 0.394 105 Y N -0.399 119.896 120.300 -0.009 0.000 2.581 105 Y HA 0.411 4.960 4.550 -0.000 0.000 0.345 105 Y C 0.682 176.599 175.900 0.029 0.000 1.036 105 Y CA -0.808 57.317 58.100 0.042 0.000 1.042 105 Y CB 1.629 40.157 38.460 0.114 0.000 1.289 105 Y HN 0.607 nan 8.280 nan 0.000 0.471 106 A N 0.600 123.536 122.820 0.194 0.000 1.861 106 A HA 0.301 4.620 4.320 -0.000 0.000 0.212 106 A C 0.024 177.673 177.584 0.109 0.000 1.199 106 A CA 0.906 52.999 52.037 0.093 0.000 0.613 106 A CB -0.039 18.971 19.000 0.018 0.000 0.846 106 A HN 0.364 nan 8.150 nan 0.000 0.446 107 V N -0.626 119.370 119.914 0.137 0.000 2.531 107 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 107 V C -1.408 174.768 176.094 0.136 0.000 1.034 107 V CA -0.524 61.837 62.300 0.101 0.000 0.865 107 V CB 1.411 33.248 31.823 0.023 0.000 0.995 107 V HN 0.398 nan 8.190 nan 0.000 0.424 108 Y N 6.022 126.289 120.300 -0.055 0.000 2.328 108 Y HA 0.651 5.200 4.550 -0.000 0.000 0.333 108 Y C -0.621 175.232 175.900 -0.077 0.000 0.958 108 Y CA -1.014 56.959 58.100 -0.212 0.000 1.167 108 Y CB 1.104 39.297 38.460 -0.445 0.000 1.151 108 Y HN 0.443 nan 8.280 nan 0.000 0.470 109 I N 6.421 126.694 120.570 -0.495 0.000 2.339 109 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 109 I C 0.981 176.778 176.117 -0.532 0.000 0.994 109 I CA -0.393 60.700 61.300 -0.345 0.000 1.191 109 I CB 0.733 38.613 38.000 -0.199 0.000 1.343 109 I HN 0.832 nan 8.210 nan 0.000 0.458 110 G N 6.489 115.109 108.800 -0.299 0.000 2.525 110 G HA2 0.112 4.072 3.960 -0.000 0.000 0.276 110 G HA3 0.112 4.072 3.960 -0.000 0.000 0.276 110 G C 0.236 175.126 174.900 -0.017 0.000 1.388 110 G CA -0.505 44.540 45.100 -0.091 0.000 1.050 110 G HN 0.616 nan 8.290 nan 0.000 0.520 111 N N -0.023 118.723 118.700 0.076 0.000 2.515 111 N HA 0.103 4.843 4.740 -0.000 0.000 0.279 111 N C 0.081 175.621 175.510 0.051 0.000 1.164 111 N CA -0.026 53.059 53.050 0.058 0.000 0.982 111 N CB 0.581 39.121 38.487 0.089 0.000 1.170 111 N HN 0.602 nan 8.380 nan 0.000 0.474 112 N N -1.745 116.980 118.700 0.042 0.000 2.735 112 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 112 N C -1.199 174.351 175.510 0.067 0.000 1.083 112 N CA 0.081 53.168 53.050 0.060 0.000 0.703 112 N CB -0.982 37.553 38.487 0.079 0.000 1.005 112 N HN 0.165 nan 8.380 nan 0.000 0.550 113 V N 0.293 120.229 119.914 0.037 0.000 2.547 113 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 113 V C 0.382 176.488 176.094 0.019 0.000 1.040 113 V CA -0.497 61.824 62.300 0.034 0.000 0.913 113 V CB 2.031 33.850 31.823 -0.006 0.000 0.992 113 V HN 0.179 nan 8.190 nan 0.000 0.449 114 S N 5.457 121.175 115.700 0.030 0.000 2.433 114 S HA 0.603 5.072 4.470 -0.000 0.000 0.310 114 S C -0.473 174.022 174.600 -0.175 0.000 1.097 114 S CA -0.473 57.715 58.200 -0.019 0.000 1.103 114 S CB 0.775 64.049 63.200 0.122 0.000 0.992 114 S HN 0.503 nan 8.310 nan 0.000 0.469 115 L N 3.392 124.518 121.223 -0.162 0.000 2.287 115 L HA 0.501 4.840 4.340 -0.000 0.000 0.280 115 L C 0.675 177.400 176.870 -0.241 0.000 1.055 115 L CA -0.586 54.136 54.840 -0.196 0.000 0.863 115 L CB 0.540 42.528 42.059 -0.119 0.000 1.245 115 L HN 0.695 nan 8.230 nan 0.000 0.432 116 A N 2.929 125.530 122.820 -0.365 0.000 2.310 116 A HA 0.259 4.579 4.320 -0.000 0.000 0.260 116 A C 0.263 177.710 177.584 -0.228 0.000 1.112 116 A CA -0.471 51.352 52.037 -0.358 0.000 0.804 116 A CB 0.097 18.881 19.000 -0.359 0.000 1.081 116 A HN 0.668 nan 8.150 nan 0.000 0.499 117 H N 0.447 119.519 119.070 0.003 0.000 3.167 117 H HA -0.036 4.519 4.556 -0.000 0.000 0.306 117 H C 0.283 175.619 175.328 0.012 0.000 0.965 117 H CA 1.457 57.516 56.048 0.018 0.000 1.408 117 H CB -0.082 29.703 29.762 0.039 0.000 1.406 117 H HN 0.771 nan 8.280 nan 0.000 0.576 118 Q N -0.402 119.467 119.800 0.115 0.000 2.362 118 Q HA -0.209 4.131 4.340 -0.000 0.000 0.220 118 Q C 0.384 176.418 176.000 0.058 0.000 0.713 118 Q CA 0.983 56.831 55.803 0.076 0.000 1.345 118 Q CB -1.286 27.498 28.738 0.076 0.000 1.570 118 Q HN 0.816 nan 8.270 nan 0.000 0.701 119 S N -0.091 115.630 115.700 0.036 0.000 2.641 119 S HA 0.443 4.913 4.470 -0.000 0.000 0.261 119 S C -0.036 174.609 174.600 0.075 0.000 1.257 119 S CA -0.294 57.932 58.200 0.043 0.000 0.983 119 S CB 2.030 65.215 63.200 -0.026 0.000 0.990 119 S HN 0.337 nan 8.310 nan 0.000 0.572 120 Q N -0.456 119.423 119.800 0.132 0.000 2.320 120 Q HA 0.564 4.904 4.340 -0.000 0.000 0.272 120 Q C -2.389 173.675 176.000 0.106 0.000 1.023 120 Q CA -0.759 55.145 55.803 0.168 0.000 0.855 120 Q CB 2.033 30.961 28.738 0.317 0.000 1.367 120 Q HN 0.645 nan 8.270 nan 0.000 0.406 121 V N 3.859 123.804 119.914 0.051 0.000 2.443 121 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 121 V C -0.816 175.300 176.094 0.036 0.000 1.021 121 V CA -0.670 61.623 62.300 -0.012 0.000 0.848 121 V CB 1.459 33.266 31.823 -0.026 0.000 0.998 121 V HN 0.721 nan 8.190 nan 0.000 0.424 122 H N 3.203 122.255 119.070 -0.029 0.000 2.481 122 H HA 0.566 5.121 4.556 -0.000 0.000 0.333 122 H C 0.288 175.734 175.328 0.196 0.000 1.066 122 H CA 0.001 56.091 56.048 0.071 0.000 1.209 122 H CB 2.058 31.787 29.762 -0.055 0.000 1.445 122 H HN 0.785 nan 8.280 nan 0.000 0.488 123 G N 4.606 113.401 108.800 -0.008 0.000 2.594 123 G HA2 0.153 4.113 3.960 -0.000 0.000 0.243 123 G HA3 0.153 4.113 3.960 -0.000 0.000 0.243 123 G C -2.525 172.571 174.900 0.326 0.000 1.229 123 G CA -1.070 44.101 45.100 0.119 0.000 0.843 123 G HN 0.464 nan 8.290 nan 0.000 0.578 124 P HA 0.408 nan 4.420 nan 0.000 0.276 124 P C -0.532 176.793 177.300 0.042 0.000 1.243 124 P CA 0.092 63.226 63.100 0.056 0.000 0.768 124 P CB 1.375 33.073 31.700 -0.003 0.000 0.856 125 A N 2.579 125.431 122.820 0.053 0.000 2.605 125 A HA 0.755 5.075 4.320 -0.000 0.000 0.294 125 A C -1.661 175.961 177.584 0.063 0.000 1.062 125 A CA -0.517 51.542 52.037 0.037 0.000 0.682 125 A CB 1.477 20.498 19.000 0.035 0.000 1.278 125 A HN 0.548 nan 8.150 nan 0.000 0.410 126 A N 0.436 123.289 122.820 0.056 0.000 2.449 126 A HA 0.759 5.079 4.320 -0.000 0.000 0.302 126 A C -1.374 176.262 177.584 0.087 0.000 1.048 126 A CA -0.513 51.591 52.037 0.112 0.000 0.708 126 A CB 1.675 20.726 19.000 0.085 0.000 1.274 126 A HN 1.628 nan 8.150 nan 0.000 0.410 127 V N 2.202 122.188 119.914 0.121 0.000 2.409 127 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 127 V C 0.958 177.121 176.094 0.115 0.000 1.017 127 V CA -0.187 62.156 62.300 0.073 0.000 0.841 127 V CB 1.313 33.146 31.823 0.017 0.000 1.003 127 V HN 1.280 nan 8.190 nan 0.000 0.426 128 G N 2.813 111.673 108.800 0.101 0.000 2.664 128 G HA2 0.260 4.220 3.960 -0.000 0.000 0.242 128 G HA3 0.260 4.220 3.960 -0.000 0.000 0.242 128 G C -0.246 174.714 174.900 0.101 0.000 1.225 128 G CA -0.329 44.838 45.100 0.111 0.000 0.849 128 G HN 0.666 nan 8.290 nan 0.000 0.581 129 D N 0.187 120.652 120.400 0.108 0.000 2.443 129 D HA 0.077 4.717 4.640 -0.000 0.000 0.234 129 D C 0.762 177.115 176.300 0.087 0.000 1.172 129 D CA 0.579 54.635 54.000 0.094 0.000 0.878 129 D CB 0.342 41.198 40.800 0.094 0.000 1.204 129 D HN 0.504 nan 8.370 nan 0.000 0.453 130 D N -0.092 120.362 120.400 0.090 0.000 2.708 130 D HA -0.171 4.468 4.640 -0.000 0.000 0.236 130 D C -0.520 175.854 176.300 0.122 0.000 1.146 130 D CA 0.861 54.923 54.000 0.104 0.000 0.662 130 D CB -0.997 39.861 40.800 0.097 0.000 1.059 130 D HN 0.216 nan 8.370 nan 0.000 0.428 131 T N 0.415 115.041 114.554 0.120 0.000 2.888 131 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 131 T C -0.349 174.463 174.700 0.187 0.000 1.017 131 T CA -0.558 61.629 62.100 0.145 0.000 1.022 131 T CB 1.582 70.509 68.868 0.098 0.000 1.013 131 T HN 0.103 nan 8.240 nan 0.000 0.465 132 F N 4.241 124.228 119.950 0.061 0.000 2.404 132 F HA 0.560 5.087 4.527 -0.000 0.000 0.354 132 F C -0.794 175.029 175.800 0.038 0.000 1.122 132 F CA -1.242 56.791 58.000 0.055 0.000 1.080 132 F CB 0.517 39.565 39.000 0.080 0.000 1.131 132 F HN 0.274 nan 8.300 nan 0.000 0.471 133 I N 6.569 126.861 120.570 -0.464 0.000 2.306 133 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 133 I C 0.930 176.655 176.117 -0.653 0.000 1.036 133 I CA -0.337 60.748 61.300 -0.358 0.000 1.221 133 I CB 0.271 38.150 38.000 -0.202 0.000 1.385 133 I HN 0.708 nan 8.210 nan 0.000 0.472 134 G N 5.978 114.506 108.800 -0.454 0.000 2.684 134 G HA2 0.289 4.249 3.960 -0.000 0.000 0.255 134 G HA3 0.289 4.249 3.960 -0.000 0.000 0.255 134 G C 0.231 175.057 174.900 -0.124 0.000 1.219 134 G CA -0.656 44.262 45.100 -0.302 0.000 0.901 134 G HN 0.472 nan 8.290 nan 0.000 0.548 135 M N 0.277 119.899 119.600 0.036 0.000 2.260 135 M HA 0.094 4.574 4.480 -0.000 0.000 0.348 135 M C 1.096 177.439 176.300 0.073 0.000 1.342 135 M CA 1.088 56.440 55.300 0.087 0.000 1.040 135 M CB 0.226 32.939 32.600 0.187 0.000 1.810 135 M HN 0.756 nan 8.290 nan 0.000 0.453 136 Q N -1.062 118.777 119.800 0.065 0.000 2.452 136 Q HA -0.244 4.095 4.340 -0.000 0.000 0.248 136 Q C -0.130 175.914 176.000 0.073 0.000 0.874 136 Q CA 0.588 56.429 55.803 0.063 0.000 1.208 136 Q CB -1.684 27.090 28.738 0.060 0.000 1.569 136 Q HN 0.919 nan 8.270 nan 0.000 0.579 137 A N 0.233 123.093 122.820 0.067 0.000 2.259 137 A HA 0.731 5.051 4.320 -0.000 0.000 0.278 137 A C -0.470 177.233 177.584 0.198 0.000 1.107 137 A CA 0.009 52.106 52.037 0.100 0.000 0.828 137 A CB 0.544 19.567 19.000 0.039 0.000 1.111 137 A HN 0.294 nan 8.150 nan 0.000 0.498 138 F N -0.304 119.655 119.950 0.016 0.000 2.588 138 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 138 F C -1.284 174.556 175.800 0.067 0.000 1.155 138 F CA -0.677 57.344 58.000 0.036 0.000 0.967 138 F CB 1.823 40.843 39.000 0.033 0.000 1.236 138 F HN 0.340 nan 8.300 nan 0.000 0.455 139 V N 6.905 126.514 119.914 -0.508 0.000 2.531 139 V HA 0.608 4.727 4.120 -0.000 0.000 0.301 139 V C -1.498 174.282 176.094 -0.523 0.000 1.034 139 V CA -0.773 61.292 62.300 -0.392 0.000 0.865 139 V CB 1.735 33.463 31.823 -0.158 0.000 0.995 139 V HN 0.601 nan 8.190 nan 0.000 0.424 140 F N 4.225 123.835 119.950 -0.567 0.000 2.604 140 F HA 0.511 5.038 4.527 -0.000 0.000 0.316 140 F C 0.204 175.918 175.800 -0.144 0.000 1.136 140 F CA -1.555 56.226 58.000 -0.365 0.000 0.989 140 F CB 1.699 40.405 39.000 -0.489 0.000 1.258 140 F HN 0.595 nan 8.300 nan 0.000 0.451 141 K N 2.720 122.898 120.400 -0.370 0.000 3.077 141 K HA -0.136 4.183 4.320 -0.000 0.000 0.264 141 K C -0.786 175.683 176.600 -0.217 0.000 1.008 141 K CA 1.147 57.185 56.287 -0.415 0.000 0.740 141 K CB -1.458 30.619 32.500 -0.704 0.000 1.273 141 K HN 0.575 nan 8.250 nan 0.000 0.477 142 S N -0.139 115.488 115.700 -0.122 0.000 2.618 142 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 142 S C -1.014 173.559 174.600 -0.045 0.000 1.138 142 S CA -1.165 56.986 58.200 -0.081 0.000 0.844 142 S CB 2.166 65.323 63.200 -0.073 0.000 1.127 142 S HN 0.148 nan 8.310 nan 0.000 0.474 143 K N 1.832 122.212 120.400 -0.034 0.000 2.483 143 K HA 0.499 4.819 4.320 -0.000 0.000 0.256 143 K C -1.399 175.196 176.600 -0.007 0.000 0.961 143 K CA -0.488 55.790 56.287 -0.015 0.000 0.873 143 K CB 1.832 34.321 32.500 -0.020 0.000 1.107 143 K HN 0.328 nan 8.250 nan 0.000 0.432 144 V N 2.460 122.378 119.914 0.007 0.000 2.407 144 V HA 0.253 4.372 4.120 -0.000 0.000 0.278 144 V C 1.037 177.147 176.094 0.026 0.000 1.037 144 V CA -0.598 61.709 62.300 0.013 0.000 0.900 144 V CB 1.311 33.144 31.823 0.016 0.000 0.983 144 V HN 0.904 nan 8.190 nan 0.000 0.459 145 G N 4.290 113.104 108.800 0.023 0.000 2.631 145 G HA2 0.109 4.069 3.960 -0.000 0.000 0.271 145 G HA3 0.109 4.069 3.960 -0.000 0.000 0.271 145 G C 0.179 175.107 174.900 0.047 0.000 1.302 145 G CA -0.634 44.483 45.100 0.028 0.000 1.002 145 G HN 0.845 nan 8.290 nan 0.000 0.519 146 N N -0.475 118.253 118.700 0.048 0.000 2.467 146 N HA 0.006 4.746 4.740 -0.000 0.000 0.262 146 N C -0.105 175.445 175.510 0.066 0.000 1.234 146 N CA -0.257 52.830 53.050 0.062 0.000 0.952 146 N CB 0.641 39.164 38.487 0.059 0.000 1.158 146 N HN 0.594 nan 8.380 nan 0.000 0.463 147 N N -1.213 117.536 118.700 0.082 0.000 2.735 147 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 147 N C -0.796 174.778 175.510 0.107 0.000 1.083 147 N CA 0.550 53.655 53.050 0.092 0.000 0.703 147 N CB -1.605 36.927 38.487 0.075 0.000 1.005 147 N HN 0.503 nan 8.380 nan 0.000 0.550 148 C N -0.225 119.144 119.300 0.114 0.000 2.345 148 C HA 0.724 5.184 4.460 -0.000 0.000 0.370 148 C C 0.913 176.017 174.990 0.190 0.000 1.209 148 C CA -0.554 58.542 59.018 0.131 0.000 2.133 148 C CB 2.139 29.935 27.740 0.094 0.000 2.293 148 C HN 0.138 nan 8.230 nan 0.000 0.544 149 V N 2.354 122.403 119.914 0.224 0.000 2.524 149 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 149 V C -0.931 175.293 176.094 0.217 0.000 1.035 149 V CA -0.256 62.212 62.300 0.279 0.000 0.867 149 V CB 1.447 33.475 31.823 0.342 0.000 1.004 149 V HN 0.579 nan 8.190 nan 0.000 0.426 150 L N 4.939 126.261 121.223 0.165 0.000 2.262 150 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 150 L C 0.644 177.555 176.870 0.069 0.000 1.035 150 L CA 0.361 55.257 54.840 0.093 0.000 0.820 150 L CB 1.040 43.123 42.059 0.040 0.000 1.204 150 L HN 0.627 nan 8.230 nan 0.000 0.424 151 E N 4.657 124.860 120.200 0.005 0.000 2.410 151 E HA 0.131 4.480 4.350 -0.000 0.000 0.255 151 E C -2.183 174.424 176.600 0.012 0.000 1.194 151 E CA -1.709 54.605 56.400 -0.143 0.000 0.955 151 E CB 0.102 29.683 29.700 -0.198 0.000 0.988 151 E HN 0.338 nan 8.360 nan 0.000 0.461 152 P HA -0.089 nan 4.420 nan 0.000 0.264 152 P C -0.417 176.931 177.300 0.081 0.000 1.183 152 P CA 0.509 63.671 63.100 0.103 0.000 0.763 152 P CB 0.442 32.236 31.700 0.156 0.000 0.807 153 R N -0.867 119.678 120.500 0.075 0.000 3.953 153 R HA -0.135 4.205 4.340 -0.000 0.000 0.340 153 R C 0.325 176.669 176.300 0.075 0.000 1.195 153 R CA 1.169 57.311 56.100 0.071 0.000 0.929 153 R CB -2.497 27.841 30.300 0.063 0.000 1.402 153 R HN 0.745 nan 8.270 nan 0.000 0.540 154 S N -0.550 115.196 115.700 0.076 0.000 2.669 154 S HA 0.818 5.288 4.470 -0.000 0.000 0.270 154 S C 0.165 174.830 174.600 0.108 0.000 1.225 154 S CA -0.078 58.170 58.200 0.080 0.000 0.991 154 S CB 2.551 65.793 63.200 0.070 0.000 0.987 154 S HN 0.526 nan 8.310 nan 0.000 0.552 155 A N -0.133 122.754 122.820 0.111 0.000 2.574 155 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 155 A C -0.802 176.843 177.584 0.102 0.000 1.062 155 A CA -0.498 51.635 52.037 0.160 0.000 0.686 155 A CB 1.191 20.348 19.000 0.261 0.000 1.285 155 A HN 1.758 nan 8.150 nan 0.000 0.403 156 A N 1.851 124.710 122.820 0.064 0.000 2.311 156 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 156 A C -0.897 176.691 177.584 0.007 0.000 1.189 156 A CA -0.220 51.830 52.037 0.021 0.000 0.791 156 A CB 0.155 19.148 19.000 -0.011 0.000 1.172 156 A HN 0.758 nan 8.150 nan 0.000 0.481 157 I N 2.091 122.683 120.570 0.036 0.000 2.447 157 I HA 0.528 4.697 4.170 -0.000 0.000 0.287 157 I C 1.058 177.150 176.117 -0.042 0.000 1.023 157 I CA -0.088 61.231 61.300 0.031 0.000 1.083 157 I CB 1.986 40.087 38.000 0.168 0.000 1.245 157 I HN 1.035 nan 8.210 nan 0.000 0.434 158 G N 4.456 113.179 108.800 -0.128 0.000 2.143 158 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 158 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 158 G C -0.082 174.767 174.900 -0.085 0.000 0.991 158 G CA 0.297 45.317 45.100 -0.133 0.000 0.689 158 G HN 0.788 nan 8.290 nan 0.000 0.522 159 V N -4.209 115.663 119.914 -0.069 0.000 3.158 159 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 159 V C 0.067 176.134 176.094 -0.045 0.000 1.181 159 V CA -0.443 61.828 62.300 -0.049 0.000 1.054 159 V CB 1.971 33.773 31.823 -0.034 0.000 1.085 159 V HN 0.382 nan 8.190 nan 0.000 0.446 160 T N 3.660 118.192 114.554 -0.037 0.000 2.770 160 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 160 T C -0.474 174.211 174.700 -0.026 0.000 0.988 160 T CA -0.141 61.941 62.100 -0.030 0.000 0.957 160 T CB 0.781 69.631 68.868 -0.029 0.000 0.930 160 T HN 0.556 nan 8.240 nan 0.000 0.443 161 I N 5.794 126.353 120.570 -0.019 0.000 2.297 161 I HA 0.319 4.488 4.170 -0.000 0.000 0.291 161 I C -2.183 173.927 176.117 -0.012 0.000 1.033 161 I CA -3.486 57.804 61.300 -0.017 0.000 1.253 161 I CB 0.510 38.505 38.000 -0.007 0.000 1.396 161 I HN 0.279 nan 8.210 nan 0.000 0.476 162 P HA 0.036 nan 4.420 nan 0.000 0.268 162 P C -0.467 176.832 177.300 -0.002 0.000 1.208 162 P CA -0.192 62.900 63.100 -0.013 0.000 0.777 162 P CB 0.498 32.185 31.700 -0.022 0.000 0.875 163 D N 0.963 121.366 120.400 0.005 0.000 2.478 163 D HA 0.181 4.821 4.640 -0.000 0.000 0.234 163 D C 1.572 177.884 176.300 0.020 0.000 1.154 163 D CA 1.665 55.675 54.000 0.018 0.000 0.874 163 D CB -0.245 40.566 40.800 0.018 0.000 1.198 163 D HN 0.686 nan 8.370 nan 0.000 0.455 164 G N 1.248 110.071 108.800 0.038 0.000 2.203 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G C 0.290 175.214 174.900 0.039 0.000 1.012 164 G CA 0.178 45.306 45.100 0.046 0.000 0.749 164 G HN 0.396 nan 8.290 nan 0.000 0.512 165 R N -0.916 119.599 120.500 0.026 0.000 2.856 165 R HA 0.703 5.042 4.340 -0.000 0.000 0.258 165 R C 0.026 176.353 176.300 0.045 0.000 1.066 165 R CA -0.654 55.435 56.100 -0.019 0.000 1.045 165 R CB 1.033 31.289 30.300 -0.073 0.000 1.178 165 R HN 0.545 nan 8.270 nan 0.000 0.499 166 Y N -1.926 118.298 120.300 -0.127 0.000 2.570 166 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 166 Y C -0.503 175.352 175.900 -0.074 0.000 1.014 166 Y CA -1.256 56.783 58.100 -0.102 0.000 1.063 166 Y CB 1.343 39.683 38.460 -0.201 0.000 1.272 166 Y HN 0.348 nan 8.280 nan 0.000 0.477 167 I N 3.704 124.355 120.570 0.135 0.000 2.382 167 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 167 I C -2.550 173.668 176.117 0.168 0.000 1.007 167 I CA -2.436 58.896 61.300 0.054 0.000 1.142 167 I CB 1.642 39.667 38.000 0.042 0.000 1.289 167 I HN 0.381 nan 8.210 nan 0.000 0.453 168 P HA -0.078 nan 4.420 nan 0.000 0.264 168 P C -0.106 177.271 177.300 0.130 0.000 1.179 168 P CA -0.049 63.179 63.100 0.213 0.000 0.763 168 P CB 0.479 32.269 31.700 0.151 0.000 0.806 169 A N 3.242 126.135 122.820 0.121 0.000 2.567 169 A HA 0.355 4.675 4.320 -0.000 0.000 0.240 169 A C 1.683 179.316 177.584 0.082 0.000 1.053 169 A CA 0.917 53.009 52.037 0.091 0.000 0.755 169 A CB -1.454 17.610 19.000 0.107 0.000 0.978 169 A HN 0.908 nan 8.150 nan 0.000 0.507 170 G N 1.284 110.127 108.800 0.072 0.000 2.225 170 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 170 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 170 G C 0.453 175.387 174.900 0.056 0.000 0.988 170 G CA 0.495 45.632 45.100 0.061 0.000 0.625 170 G HN 1.213 nan 8.290 nan 0.000 0.527 171 M N 1.886 121.521 119.600 0.058 0.000 2.200 171 M HA 0.524 5.004 4.480 -0.000 0.000 0.355 171 M C -0.184 176.148 176.300 0.053 0.000 1.283 171 M CA -0.123 55.205 55.300 0.047 0.000 1.124 171 M CB 0.968 33.591 32.600 0.038 0.000 1.625 171 M HN -0.023 nan 8.290 nan 0.000 0.463 172 V N 6.808 126.753 119.914 0.051 0.000 2.311 172 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 172 V C -0.365 175.760 176.094 0.051 0.000 1.022 172 V CA -0.692 61.648 62.300 0.066 0.000 0.830 172 V CB 1.056 32.920 31.823 0.068 0.000 1.012 172 V HN 0.645 nan 8.190 nan 0.000 0.452 173 V N 5.115 125.058 119.914 0.048 0.000 2.368 173 V HA 0.281 4.401 4.120 -0.000 0.000 0.266 173 V C 1.158 177.271 176.094 0.030 0.000 1.045 173 V CA 0.322 62.637 62.300 0.026 0.000 0.899 173 V CB 1.088 32.916 31.823 0.009 0.000 1.006 173 V HN 1.011 nan 8.190 nan 0.000 0.470 174 T N -0.604 113.963 114.554 0.023 0.000 3.040 174 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 174 T C 0.512 175.212 174.700 0.000 0.000 1.005 174 T CA 0.316 62.428 62.100 0.020 0.000 0.906 174 T CB 0.308 69.196 68.868 0.032 0.000 1.082 174 T HN 0.684 nan 8.240 nan 0.000 0.531 175 S N 0.103 115.800 115.700 -0.006 0.000 2.548 175 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 175 S C 0.608 175.196 174.600 -0.020 0.000 1.098 175 S CA -0.651 57.541 58.200 -0.014 0.000 0.930 175 S CB 2.430 65.624 63.200 -0.011 0.000 1.070 175 S HN -0.062 nan 8.310 nan 0.000 0.480 176 Q N 2.073 121.859 119.800 -0.024 0.000 2.226 176 Q HA 0.066 4.406 4.340 -0.000 0.000 0.204 176 Q C 2.055 178.040 176.000 -0.026 0.000 0.975 176 Q CA 2.275 58.062 55.803 -0.026 0.000 0.866 176 Q CB -0.835 27.886 28.738 -0.027 0.000 0.915 176 Q HN 0.961 nan 8.270 nan 0.000 0.440 177 A N 0.053 122.859 122.820 -0.023 0.000 1.898 177 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 177 A C 1.924 179.492 177.584 -0.027 0.000 1.181 177 A CA 1.591 53.614 52.037 -0.023 0.000 0.620 177 A CB -0.463 18.525 19.000 -0.019 0.000 0.819 177 A HN 0.504 nan 8.150 nan 0.000 0.442 178 E N -0.245 119.939 120.200 -0.025 0.000 2.047 178 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 178 E C 2.319 178.895 176.600 -0.040 0.000 0.987 178 E CA 0.956 57.339 56.400 -0.030 0.000 0.799 178 E CB -0.294 29.393 29.700 -0.021 0.000 0.752 178 E HN 0.597 nan 8.360 nan 0.000 0.449 179 A N 1.564 124.363 122.820 -0.036 0.000 1.933 179 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 179 A C 1.632 179.187 177.584 -0.049 0.000 1.175 179 A CA 1.737 53.748 52.037 -0.042 0.000 0.628 179 A CB -0.386 18.593 19.000 -0.034 0.000 0.814 179 A HN 0.099 nan 8.150 nan 0.000 0.444 180 D N -0.213 120.162 120.400 -0.042 0.000 2.178 180 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 180 D C 1.287 177.555 176.300 -0.053 0.000 0.980 180 D CA 1.055 55.030 54.000 -0.042 0.000 0.842 180 D CB -0.098 40.681 40.800 -0.034 0.000 0.948 180 D HN 0.448 nan 8.370 nan 0.000 0.472 181 K N 0.154 120.519 120.400 -0.058 0.000 2.500 181 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 181 K C 0.384 176.921 176.600 -0.105 0.000 1.034 181 K CA -0.215 56.030 56.287 -0.070 0.000 1.179 181 K CB 0.602 33.068 32.500 -0.057 0.000 0.884 181 K HN 0.122 nan 8.250 nan 0.000 0.493 182 L N 2.727 123.876 121.223 -0.124 0.000 2.473 182 L HA 0.087 4.427 4.340 -0.000 0.000 0.268 182 L C -1.789 174.919 176.870 -0.269 0.000 1.215 182 L CA -1.592 53.126 54.840 -0.203 0.000 0.823 182 L CB -0.098 41.847 42.059 -0.189 0.000 1.099 182 L HN -0.004 nan 8.230 nan 0.000 0.483 183 P HA 0.094 nan 4.420 nan 0.000 0.274 183 P C -1.053 175.985 177.300 -0.436 0.000 1.246 183 P CA -0.412 62.396 63.100 -0.487 0.000 0.795 183 P CB 0.709 31.989 31.700 -0.700 0.000 1.006 184 E N 0.020 120.103 120.200 -0.195 0.000 2.242 184 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 184 E C -0.674 175.953 176.600 0.044 0.000 1.002 184 E CA -0.976 55.387 56.400 -0.062 0.000 0.841 184 E CB 1.074 30.759 29.700 -0.025 0.000 1.109 184 E HN 0.089 nan 8.360 nan 0.000 0.394 185 V N 3.829 123.785 119.914 0.069 0.000 2.521 185 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 185 V C 0.439 176.579 176.094 0.078 0.000 1.034 185 V CA 0.173 62.510 62.300 0.062 0.000 1.045 185 V CB 0.681 32.586 31.823 0.136 0.000 0.974 185 V HN 0.832 nan 8.190 nan 0.000 0.480 186 T N 0.285 114.902 114.554 0.104 0.000 2.910 186 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 186 T C 0.639 175.376 174.700 0.063 0.000 1.050 186 T CA -0.798 61.350 62.100 0.079 0.000 1.011 186 T CB 1.624 70.536 68.868 0.073 0.000 1.195 186 T HN 0.469 nan 8.240 nan 0.000 0.540 187 D N 0.557 120.976 120.400 0.032 0.000 2.158 187 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 187 D C 0.911 177.206 176.300 -0.008 0.000 0.995 187 D CA 1.409 55.408 54.000 -0.001 0.000 0.846 187 D CB -0.162 40.669 40.800 0.052 0.000 0.941 187 D HN 0.577 nan 8.370 nan 0.000 0.456 188 D N -0.874 119.549 120.400 0.038 0.000 2.340 188 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 188 D C 0.337 176.667 176.300 0.051 0.000 1.039 188 D CA -0.149 53.874 54.000 0.038 0.000 0.866 188 D CB -0.264 40.565 40.800 0.047 0.000 0.913 188 D HN 0.238 nan 8.370 nan 0.000 0.523 189 Y N 1.214 121.460 120.300 -0.090 0.000 2.511 189 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 189 Y C 1.433 177.234 175.900 -0.164 0.000 1.177 189 Y CA -0.900 57.120 58.100 -0.133 0.000 1.422 189 Y CB 0.952 39.305 38.460 -0.179 0.000 1.271 189 Y HN -0.070 nan 8.280 nan 0.000 0.550 190 A N 4.917 127.396 122.820 -0.569 0.000 1.948 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 190 A C 1.137 178.187 177.584 -0.890 0.000 1.177 190 A CA 1.800 53.462 52.037 -0.624 0.000 0.636 190 A CB -1.075 17.646 19.000 -0.466 0.000 0.815 190 A HN 0.862 nan 8.150 nan 0.000 0.449 191 Y N 0.334 119.790 120.300 -1.406 0.000 2.571 191 Y HA 0.099 4.648 4.550 -0.000 0.000 0.275 191 Y C 2.389 177.927 175.900 -0.603 0.000 1.179 191 Y CA 0.202 57.775 58.100 -0.877 0.000 1.242 191 Y CB -0.165 37.871 38.460 -0.706 0.000 1.126 191 Y HN 0.451 nan 8.280 nan 0.000 0.524 192 S N -0.816 114.597 115.700 -0.478 0.000 2.400 192 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 192 S C 1.177 175.541 174.600 -0.393 0.000 1.025 192 S CA 1.578 59.597 58.200 -0.302 0.000 0.993 192 S CB -0.377 62.589 63.200 -0.389 0.000 0.808 192 S HN 0.513 nan 8.310 nan 0.000 0.478 193 H N 0.342 119.346 119.070 -0.110 0.000 2.594 193 H HA 0.315 4.871 4.556 -0.000 0.000 0.279 193 H C 1.471 176.728 175.328 -0.119 0.000 1.042 193 H CA 0.567 56.562 56.048 -0.088 0.000 1.177 193 H CB -0.234 29.469 29.762 -0.099 0.000 1.524 193 H HN 0.402 nan 8.280 nan 0.000 0.537 194 T N 1.242 115.724 114.554 -0.121 0.000 2.684 194 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 194 T C 2.057 176.671 174.700 -0.143 0.000 1.036 194 T CA 1.789 63.747 62.100 -0.236 0.000 1.148 194 T CB -0.046 68.520 68.868 -0.502 0.000 0.863 194 T HN 0.352 nan 8.240 nan 0.000 0.436 195 N N 1.083 119.755 118.700 -0.047 0.000 2.188 195 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 195 N C 1.948 177.537 175.510 0.131 0.000 1.018 195 N CA 1.455 54.584 53.050 0.131 0.000 0.858 195 N CB -0.098 38.512 38.487 0.205 0.000 0.989 195 N HN 0.669 nan 8.380 nan 0.000 0.426 196 E N -0.496 119.765 120.200 0.102 0.000 2.204 196 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 196 E C 1.813 178.484 176.600 0.118 0.000 0.989 196 E CA 1.059 57.528 56.400 0.115 0.000 0.824 196 E CB -0.254 29.505 29.700 0.098 0.000 0.756 196 E HN 0.371 nan 8.360 nan 0.000 0.477 197 A N 1.736 124.601 122.820 0.075 0.000 1.898 197 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 197 A C 2.517 180.184 177.584 0.138 0.000 1.181 197 A CA 1.370 53.449 52.037 0.070 0.000 0.620 197 A CB -0.718 18.285 19.000 0.006 0.000 0.819 197 A HN 0.176 nan 8.150 nan 0.000 0.442 198 V N -0.351 119.643 119.914 0.133 0.000 2.343 198 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 198 V C 2.545 178.746 176.094 0.178 0.000 1.051 198 V CA 1.957 64.360 62.300 0.171 0.000 1.036 198 V CB -0.892 31.076 31.823 0.242 0.000 0.654 198 V HN 0.354 nan 8.190 nan 0.000 0.451 199 V N -1.055 118.967 119.914 0.181 0.000 2.295 199 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 199 V C 2.204 178.412 176.094 0.190 0.000 1.049 199 V CA 2.449 64.846 62.300 0.161 0.000 1.024 199 V CB -0.742 31.169 31.823 0.146 0.000 0.648 199 V HN 0.611 nan 8.190 nan 0.000 0.447 200 Y N 0.510 120.876 120.300 0.109 0.000 2.128 200 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 200 Y C 2.419 178.451 175.900 0.220 0.000 1.154 200 Y CA 2.154 60.349 58.100 0.158 0.000 1.149 200 Y CB -0.331 38.187 38.460 0.097 0.000 0.976 200 Y HN 0.033 nan 8.280 nan 0.000 0.505 201 V N 0.916 121.010 119.914 0.301 0.000 2.255 201 V HA -0.362 3.757 4.120 -0.000 0.000 0.247 201 V C 2.148 178.329 176.094 0.145 0.000 1.051 201 V CA 2.350 64.764 62.300 0.192 0.000 1.018 201 V CB -0.718 31.202 31.823 0.162 0.000 0.641 201 V HN 0.508 nan 8.190 nan 0.000 0.445 202 N N -0.078 118.700 118.700 0.130 0.000 2.188 202 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 202 N C 1.812 177.359 175.510 0.062 0.000 1.018 202 N CA 1.391 54.504 53.050 0.104 0.000 0.858 202 N CB -0.098 38.444 38.487 0.092 0.000 0.989 202 N HN 0.339 nan 8.380 nan 0.000 0.426 203 V N 1.178 121.103 119.914 0.018 0.000 2.287 203 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 203 V C 1.771 177.765 176.094 -0.167 0.000 1.053 203 V CA 1.779 64.024 62.300 -0.092 0.000 1.027 203 V CB -0.679 31.049 31.823 -0.158 0.000 0.646 203 V HN 0.304 nan 8.190 nan 0.000 0.447 204 H N -0.646 118.331 119.070 -0.155 0.000 2.387 204 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 204 H C 2.155 177.421 175.328 -0.103 0.000 1.090 204 H CA 1.616 57.572 56.048 -0.155 0.000 1.332 204 H CB -0.229 29.411 29.762 -0.202 0.000 1.386 204 H HN 0.274 nan 8.280 nan 0.000 0.516 205 L N -0.275 120.983 121.223 0.058 0.000 2.046 205 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 205 L C 2.709 179.615 176.870 0.060 0.000 1.077 205 L CA 0.871 55.729 54.840 0.030 0.000 0.747 205 L CB -0.505 41.653 42.059 0.166 0.000 0.896 205 L HN 0.358 nan 8.230 nan 0.000 0.432 206 A N -0.027 122.840 122.820 0.078 0.000 1.883 206 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 206 A C 2.196 179.779 177.584 -0.002 0.000 1.186 206 A CA 2.057 54.146 52.037 0.087 0.000 0.624 206 A CB -0.486 18.567 19.000 0.088 0.000 0.822 206 A HN 0.395 nan 8.150 nan 0.000 0.444 207 E N 0.023 120.188 120.200 -0.057 0.000 2.047 207 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 207 E C 2.022 178.562 176.600 -0.100 0.000 0.987 207 E CA 1.649 58.002 56.400 -0.078 0.000 0.799 207 E CB -0.917 28.709 29.700 -0.124 0.000 0.752 207 E HN 0.379 nan 8.360 nan 0.000 0.449 208 G N -0.750 107.964 108.800 -0.144 0.000 2.446 208 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 208 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 208 G C 1.432 176.155 174.900 -0.294 0.000 1.168 208 G CA 1.053 46.020 45.100 -0.220 0.000 0.771 208 G HN 0.386 nan 8.290 nan 0.000 0.551 209 Y N 0.749 120.843 120.300 -0.344 0.000 2.352 209 Y HA -0.019 4.530 4.550 -0.000 0.000 0.292 209 Y C 2.822 178.415 175.900 -0.510 0.000 1.136 209 Y CA 1.021 58.742 58.100 -0.632 0.000 1.227 209 Y CB 0.216 37.791 38.460 -1.475 0.000 0.991 209 Y HN -0.005 nan 8.280 nan 0.000 0.545 210 K N 0.627 120.947 120.400 -0.134 0.000 2.211 210 K HA -0.142 4.177 4.320 -0.000 0.000 0.203 210 K C 1.212 177.829 176.600 0.028 0.000 1.050 210 K CA 1.144 57.465 56.287 0.058 0.000 0.945 210 K CB -0.232 32.310 32.500 0.070 0.000 0.732 210 K HN 0.530 nan 8.250 nan 0.000 0.451 211 E N 0.013 120.196 120.200 -0.029 0.000 2.502 211 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 211 E C 1.183 177.776 176.600 -0.011 0.000 1.062 211 E CA 0.765 57.152 56.400 -0.022 0.000 0.867 211 E CB 0.154 29.828 29.700 -0.045 0.000 0.888 211 E HN 0.344 nan 8.360 nan 0.000 0.510 212 T N -2.541 112.016 114.554 0.004 0.000 3.001 212 T HA 0.057 4.407 4.350 -0.000 0.000 0.251 212 T C 1.120 175.866 174.700 0.076 0.000 1.040 212 T CA -0.113 62.006 62.100 0.032 0.000 0.985 212 T CB 0.255 69.152 68.868 0.050 0.000 1.011 212 T HN 0.044 nan 8.240 nan 0.000 0.509 213 S N 0.000 115.762 115.700 0.103 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.270 58.200 0.117 0.000 1.107 213 S CB 0.000 63.313 63.200 0.188 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517