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 2x9i_1_A DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMNLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.621 176.600 0.035 0.000 0.988 21 K CA 0.000 56.304 56.287 0.028 0.000 0.838 21 K CB 0.000 32.506 32.500 0.010 0.000 1.064 22 T N 0.307 114.889 114.554 0.047 0.000 2.909 22 T HA 0.416 4.766 4.350 -0.001 0.000 0.299 22 T C 1.010 175.665 174.700 -0.075 0.000 1.073 22 T CA -0.837 61.290 62.100 0.045 0.000 0.999 22 T CB 0.835 69.863 68.868 0.267 0.000 1.098 22 T HN 0.586 nan 8.240 nan 0.000 0.477 23 I N 0.081 120.487 120.570 -0.272 0.000 3.176 23 I HA 0.245 4.415 4.170 -0.001 0.000 0.275 23 I C 0.942 176.792 176.117 -0.445 0.000 1.298 23 I CA 0.379 61.426 61.300 -0.422 0.000 1.445 23 I CB -0.173 37.440 38.000 -0.644 0.000 1.075 23 I HN 0.595 nan 8.210 nan 0.000 0.482 24 W N 0.748 122.014 121.300 -0.057 0.000 3.278 24 W HA 0.193 4.853 4.660 -0.001 0.000 0.308 24 W C 2.265 178.714 176.519 -0.118 0.000 1.253 24 W CA -0.634 56.617 57.345 -0.157 0.000 1.759 24 W CB 0.135 29.384 29.460 -0.351 0.000 1.093 24 W HN 0.144 nan 8.180 nan 0.000 0.648 25 Q N 1.317 121.182 119.800 0.109 0.000 2.135 25 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 25 Q C 1.698 177.742 176.000 0.072 0.000 0.981 25 Q CA 1.790 57.635 55.803 0.069 0.000 0.856 25 Q CB -0.382 28.388 28.738 0.053 0.000 0.902 25 Q HN 0.184 nan 8.270 nan 0.000 0.425 26 N N -1.184 117.573 118.700 0.094 0.000 2.270 26 N HA -0.110 4.630 4.740 -0.001 0.000 0.181 26 N C 1.438 176.948 175.510 -0.001 0.000 1.016 26 N CA 0.966 54.037 53.050 0.035 0.000 0.870 26 N CB -0.264 38.219 38.487 -0.006 0.000 0.979 26 N HN 0.402 nan 8.380 nan 0.000 0.431 27 Y N 1.600 121.856 120.300 -0.074 0.000 2.145 27 Y HA -0.019 4.531 4.550 -0.000 0.000 0.286 27 Y C 2.386 178.209 175.900 -0.128 0.000 1.145 27 Y CA 0.791 58.760 58.100 -0.219 0.000 1.148 27 Y CB -0.258 37.893 38.460 -0.515 0.000 0.981 27 Y HN -0.033 nan 8.280 nan 0.000 0.507 28 I N -0.213 120.330 120.570 -0.044 0.000 2.179 28 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 28 I C 1.755 177.911 176.117 0.065 0.000 1.088 28 I CA 1.376 62.616 61.300 -0.100 0.000 1.357 28 I CB -0.412 37.483 38.000 -0.175 0.000 1.051 28 I HN 0.213 nan 8.210 nan 0.000 0.409 29 D N 1.266 121.718 120.400 0.087 0.000 2.117 29 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 29 D C 2.267 178.611 176.300 0.074 0.000 0.987 29 D CA 1.636 55.703 54.000 0.113 0.000 0.829 29 D CB -0.223 40.619 40.800 0.070 0.000 0.961 29 D HN 0.350 nan 8.370 nan 0.000 0.460 30 A N 0.738 123.584 122.820 0.044 0.000 1.902 30 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 30 A C 2.147 179.710 177.584 -0.035 0.000 1.181 30 A CA 1.053 53.097 52.037 0.012 0.000 0.623 30 A CB -0.724 18.303 19.000 0.045 0.000 0.818 30 A HN 0.249 nan 8.150 nan 0.000 0.443 31 L N -1.272 119.937 121.223 -0.023 0.000 1.989 31 L HA -0.115 4.225 4.340 -0.001 0.000 0.211 31 L C 1.938 178.642 176.870 -0.278 0.000 1.071 31 L CA 2.159 56.879 54.840 -0.201 0.000 0.749 31 L CB -0.775 41.077 42.059 -0.345 0.000 0.890 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 F N -0.319 119.708 119.950 0.129 0.000 2.710 32 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 32 F C 2.298 178.131 175.800 0.055 0.000 1.137 32 F CA 0.424 58.490 58.000 0.109 0.000 1.444 32 F CB -0.629 38.430 39.000 0.098 0.000 1.111 32 F HN 0.197 nan 8.300 nan 0.000 0.580 33 E N -0.159 120.112 120.200 0.118 0.000 2.072 33 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 33 E C 2.017 178.580 176.600 -0.062 0.000 0.985 33 E CA 1.698 58.117 56.400 0.031 0.000 0.801 33 E CB -0.184 29.513 29.700 -0.004 0.000 0.750 33 E HN 0.233 nan 8.360 nan 0.000 0.452 34 T N 0.130 114.579 114.554 -0.174 0.000 2.857 34 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 34 T C 0.175 174.526 174.700 -0.581 0.000 1.048 34 T CA 0.865 62.694 62.100 -0.451 0.000 1.139 34 T CB 0.006 68.464 68.868 -0.683 0.000 0.874 34 T HN -0.011 nan 8.240 nan 0.000 0.455 35 F N 1.434 121.428 119.950 0.074 0.000 2.531 35 F HA 0.341 4.867 4.527 -0.000 0.000 0.333 35 F C -1.952 173.963 175.800 0.193 0.000 1.292 35 F CA -2.911 55.170 58.000 0.136 0.000 1.184 35 F CB 1.418 40.473 39.000 0.092 0.000 1.426 35 F HN -0.042 nan 8.300 nan 0.000 0.559 36 P HA -0.159 nan 4.420 nan 0.000 0.237 36 P C 1.054 178.459 177.300 0.174 0.000 1.178 36 P CA 0.921 64.142 63.100 0.201 0.000 0.766 36 P CB 0.260 32.032 31.700 0.120 0.000 0.876 37 Q N -0.148 119.782 119.800 0.216 0.000 2.432 37 Q HA 0.008 4.348 4.340 -0.001 0.000 0.205 37 Q C 0.778 176.863 176.000 0.141 0.000 0.945 37 Q CA 0.376 56.277 55.803 0.164 0.000 0.924 37 Q CB -0.631 28.217 28.738 0.184 0.000 1.016 37 Q HN 0.324 nan 8.270 nan 0.000 0.503 38 L N 3.524 124.851 121.223 0.173 0.000 2.448 38 L HA 0.171 4.510 4.340 -0.001 0.000 0.278 38 L C 0.023 176.882 176.870 -0.018 0.000 1.201 38 L CA 0.002 54.901 54.840 0.099 0.000 1.036 38 L CB 0.121 42.281 42.059 0.168 0.000 1.325 38 L HN 0.003 nan 8.230 nan 0.000 0.441 39 E N 2.872 123.063 120.200 -0.015 0.000 2.242 39 E HA 0.376 4.725 4.350 -0.001 0.000 0.275 39 E C 0.097 176.669 176.600 -0.047 0.000 1.002 39 E CA -0.824 55.543 56.400 -0.054 0.000 0.841 39 E CB 2.433 32.121 29.700 -0.018 0.000 1.109 39 E HN 0.367 nan 8.360 nan 0.000 0.394 40 I N 2.117 122.648 120.570 -0.064 0.000 2.668 40 I HA -0.145 4.024 4.170 -0.001 0.000 0.285 40 I C 1.380 177.498 176.117 0.001 0.000 1.168 40 I CA 0.644 61.927 61.300 -0.028 0.000 1.424 40 I CB 0.216 38.197 38.000 -0.031 0.000 1.377 40 I HN 0.460 nan 8.210 nan 0.000 0.560 41 S N 3.901 119.614 115.700 0.022 0.000 2.540 41 S HA 0.220 4.689 4.470 -0.001 0.000 0.222 41 S C 0.201 174.829 174.600 0.046 0.000 1.008 41 S CA -0.400 57.818 58.200 0.031 0.000 0.939 41 S CB 0.427 63.648 63.200 0.035 0.000 0.865 41 S HN 0.766 nan 8.310 nan 0.000 0.499 42 E N 0.538 120.775 120.200 0.062 0.000 2.481 42 E HA 0.336 4.685 4.350 -0.001 0.000 0.301 42 E C -1.942 174.714 176.600 0.093 0.000 0.948 42 E CA -0.596 55.853 56.400 0.082 0.000 0.804 42 E CB 2.050 31.827 29.700 0.128 0.000 1.265 42 E HN 0.063 nan 8.360 nan 0.000 0.406 43 V N 5.615 125.558 119.914 0.049 0.000 2.372 43 V HA 0.078 4.198 4.120 -0.001 0.000 0.261 43 V C 0.550 176.649 176.094 0.009 0.000 1.055 43 V CA -0.148 62.164 62.300 0.020 0.000 0.930 43 V CB 0.312 32.120 31.823 -0.024 0.000 1.031 43 V HN 0.820 nan 8.190 nan 0.000 0.479 44 W N 4.913 126.114 121.300 -0.165 0.000 2.453 44 W HA 0.377 5.037 4.660 -0.001 0.000 0.289 44 W C 0.811 177.129 176.519 -0.336 0.000 1.215 44 W CA 0.910 58.137 57.345 -0.198 0.000 1.297 44 W CB 0.371 29.714 29.460 -0.196 0.000 1.113 44 W HN 0.578 nan 8.180 nan 0.000 0.551 45 A N 0.683 123.273 122.820 -0.382 0.000 2.547 45 A HA 0.580 4.899 4.320 -0.001 0.000 0.297 45 A C -1.405 175.844 177.584 -0.559 0.000 1.056 45 A CA -0.876 50.708 52.037 -0.755 0.000 0.688 45 A CB 1.258 19.288 19.000 -1.616 0.000 1.282 45 A HN -0.009 nan 8.150 nan 0.000 0.400 46 K N 1.919 122.083 120.400 -0.395 0.000 2.535 46 K HA 0.403 4.723 4.320 -0.001 0.000 0.253 46 K C -1.888 174.730 176.600 0.030 0.000 0.953 46 K CA -0.272 55.902 56.287 -0.189 0.000 0.863 46 K CB 1.611 34.072 32.500 -0.066 0.000 1.111 46 K HN 0.634 nan 8.250 nan 0.000 0.431 47 W N 1.384 122.635 121.300 -0.081 0.000 2.761 47 W HA 0.339 4.999 4.660 0.000 0.000 0.340 47 W C -0.234 176.367 176.519 0.137 0.000 1.072 47 W CA -0.929 56.405 57.345 -0.019 0.000 1.215 47 W CB 1.447 30.825 29.460 -0.137 0.000 1.420 47 W HN 0.485 nan 8.180 nan 0.000 0.519 48 D N -0.190 120.438 120.400 0.379 0.000 2.228 48 D HA 0.733 5.372 4.640 -0.001 0.000 0.247 48 D C 0.397 176.825 176.300 0.212 0.000 0.995 48 D CA 0.220 54.378 54.000 0.263 0.000 0.903 48 D CB 2.089 42.959 40.800 0.115 0.000 1.205 48 D HN 0.457 nan 8.370 nan 0.000 0.459 49 G N -0.751 108.037 108.800 -0.020 0.000 2.435 49 G HA2 0.586 4.546 3.960 -0.001 0.000 0.296 49 G HA3 0.586 4.546 3.960 -0.001 0.000 0.296 49 G C 0.057 174.739 174.900 -0.363 0.000 1.240 49 G CA 0.195 45.092 45.100 -0.338 0.000 0.872 49 G HN 0.921 nan 8.290 nan 0.000 0.480 50 G N -0.278 108.237 108.800 -0.476 0.000 2.562 50 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.250 50 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.250 50 G C -0.150 174.637 174.900 -0.188 0.000 1.269 50 G CA 0.160 45.072 45.100 -0.313 0.000 0.919 50 G HN 1.263 nan 8.290 nan 0.000 0.574 51 N N -0.113 118.511 118.700 -0.127 0.000 2.525 51 N HA 0.432 5.171 4.740 -0.001 0.000 0.271 51 N C 0.696 176.165 175.510 -0.069 0.000 1.194 51 N CA 0.024 53.023 53.050 -0.087 0.000 0.964 51 N CB 1.501 39.951 38.487 -0.061 0.000 1.126 51 N HN 0.573 nan 8.380 nan 0.000 0.452 58 D N -0.712 119.665 120.400 -0.038 0.000 2.348 58 D HA 0.354 4.994 4.640 -0.001 0.000 0.211 58 D C 1.057 177.352 176.300 -0.009 0.000 0.998 58 D CA 0.764 54.752 54.000 -0.020 0.000 0.873 58 D CB 0.467 41.254 40.800 -0.022 0.000 0.925 58 D HN 0.723 nan 8.370 nan 0.000 0.524 59 A N 0.449 123.249 122.820 -0.033 0.000 2.288 59 A HA 0.570 4.889 4.320 -0.001 0.000 0.320 59 A C -0.201 177.463 177.584 0.134 0.000 1.217 59 A CA -0.764 51.282 52.037 0.015 0.000 0.840 59 A CB 1.059 19.982 19.000 -0.130 0.000 1.179 59 A HN -0.044 nan 8.150 nan 0.000 0.504 60 K N 1.936 122.446 120.400 0.183 0.000 2.270 60 K HA 0.546 4.865 4.320 -0.001 0.000 0.255 60 K C -1.528 175.187 176.600 0.190 0.000 0.936 60 K CA -0.616 55.791 56.287 0.199 0.000 0.809 60 K CB 2.395 34.943 32.500 0.080 0.000 1.131 60 K HN 0.606 nan 8.250 nan 0.000 0.427 61 L N 0.913 122.210 121.223 0.123 0.000 2.341 61 L HA 0.481 4.821 4.340 -0.001 0.000 0.278 61 L C -0.921 175.844 176.870 -0.175 0.000 1.005 61 L CA 0.141 54.910 54.840 -0.119 0.000 0.818 61 L CB 2.072 43.824 42.059 -0.512 0.000 1.259 61 L HN 0.512 nan 8.230 nan 0.000 0.418 62 T N 4.495 118.972 114.554 -0.129 0.000 2.824 62 T HA 0.818 5.168 4.350 -0.001 0.000 0.282 62 T C -0.687 173.918 174.700 -0.158 0.000 0.993 62 T CA -0.321 61.704 62.100 -0.125 0.000 0.967 62 T CB 1.525 70.394 68.868 0.002 0.000 0.960 62 T HN 0.803 nan 8.240 nan 0.000 0.441 63 A N 4.060 126.708 122.820 -0.287 0.000 2.410 63 A HA 0.710 5.030 4.320 -0.001 0.000 0.289 63 A C -0.551 176.888 177.584 -0.242 0.000 1.200 63 A CA -0.879 50.863 52.037 -0.492 0.000 0.751 63 A CB 0.549 18.925 19.000 -1.040 0.000 1.161 63 A HN 0.674 nan 8.150 nan 0.000 0.459 64 N N 1.599 120.338 118.700 0.065 0.000 2.361 64 N HA 0.573 5.312 4.740 -0.001 0.000 0.302 64 N C -0.959 174.731 175.510 0.299 0.000 1.074 64 N CA -0.281 52.868 53.050 0.165 0.000 0.850 64 N CB 1.910 40.461 38.487 0.107 0.000 1.228 64 N HN 0.580 nan 8.380 nan 0.000 0.491 65 I N 1.773 122.478 120.570 0.225 0.000 2.377 65 I HA 0.385 4.554 4.170 -0.001 0.000 0.293 65 I C 0.322 176.476 176.117 0.062 0.000 0.987 65 I CA -0.545 60.827 61.300 0.119 0.000 1.185 65 I CB 1.228 39.288 38.000 0.101 0.000 1.341 65 I HN 0.186 nan 8.210 nan 0.000 0.455 66 R N 3.339 123.859 120.500 0.032 0.000 2.740 66 R HA 0.723 5.063 4.340 -0.001 0.000 0.282 66 R C -0.617 175.699 176.300 0.027 0.000 0.969 66 R CA -0.710 55.402 56.100 0.019 0.000 0.918 66 R CB 2.438 32.744 30.300 0.011 0.000 1.175 66 R HN 0.731 nan 8.270 nan 0.000 0.464 67 T N -1.799 112.777 114.554 0.038 0.000 2.865 67 T HA 0.907 5.257 4.350 -0.001 0.000 0.294 67 T C -0.077 174.673 174.700 0.084 0.000 1.119 67 T CA -0.711 61.431 62.100 0.069 0.000 1.007 67 T CB 2.431 71.336 68.868 0.063 0.000 1.225 67 T HN 0.806 nan 8.240 nan 0.000 0.515 68 G N -0.285 108.590 108.800 0.125 0.000 2.328 68 G HA2 0.358 4.317 3.960 -0.001 0.000 0.299 68 G HA3 0.358 4.317 3.960 -0.001 0.000 0.299 68 G C -1.397 173.595 174.900 0.154 0.000 1.435 68 G CA -0.998 44.179 45.100 0.129 0.000 0.865 68 G HN 0.943 nan 8.290 nan 0.000 0.601 69 E N 0.238 120.470 120.200 0.053 0.000 2.608 69 E HA 0.128 4.478 4.350 -0.001 0.000 0.259 69 E C 0.591 177.110 176.600 -0.135 0.000 0.951 69 E CA 0.672 56.980 56.400 -0.153 0.000 0.945 69 E CB 0.041 29.558 29.700 -0.305 0.000 0.916 69 E HN 0.687 nan 8.360 nan 0.000 0.477 70 H N 0.750 119.785 119.070 -0.058 0.000 3.642 70 H HA -0.203 4.353 4.556 -0.001 0.000 0.185 70 H C -0.801 174.210 175.328 -0.528 0.000 0.992 70 H CA 1.345 57.218 56.048 -0.291 0.000 1.216 70 H CB -1.884 27.636 29.762 -0.404 0.000 1.055 70 H HN 0.339 nan 8.280 nan 0.000 0.351 71 F N 0.148 120.136 119.950 0.062 0.000 2.480 71 F HA 0.329 4.856 4.527 -0.001 0.000 0.329 71 F C 1.722 177.555 175.800 0.055 0.000 1.091 71 F CA -0.716 57.310 58.000 0.044 0.000 0.972 71 F CB 1.167 40.173 39.000 0.009 0.000 1.150 71 F HN -0.176 nan 8.300 nan 0.000 0.467 72 L N 1.345 122.718 121.223 0.250 0.000 2.005 72 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 72 L C 0.488 177.465 176.870 0.178 0.000 1.072 72 L CA 1.354 56.304 54.840 0.184 0.000 0.744 72 L CB -0.108 42.060 42.059 0.181 0.000 0.895 72 L HN 0.671 nan 8.230 nan 0.000 0.433 73 K N -1.652 118.874 120.400 0.210 0.000 2.642 73 K HA 0.593 4.913 4.320 -0.001 0.000 0.290 73 K C -1.744 174.921 176.600 0.109 0.000 1.006 73 K CA -0.749 55.602 56.287 0.105 0.000 0.869 73 K CB 1.612 34.095 32.500 -0.028 0.000 1.499 73 K HN -0.176 nan 8.250 nan 0.000 0.403 74 A N 1.816 124.640 122.820 0.006 0.000 2.330 74 A HA 0.699 5.018 4.320 -0.001 0.000 0.313 74 A C -1.097 176.456 177.584 -0.052 0.000 1.124 74 A CA -0.957 51.065 52.037 -0.025 0.000 0.774 74 A CB 0.854 19.805 19.000 -0.081 0.000 1.198 74 A HN 0.763 nan 8.150 nan 0.000 0.465 75 R N 1.629 122.046 120.500 -0.138 0.000 2.387 75 R HA 0.663 5.003 4.340 -0.001 0.000 0.314 75 R C -0.620 175.571 176.300 -0.181 0.000 0.958 75 R CA -0.474 55.449 56.100 -0.295 0.000 0.846 75 R CB 1.401 31.183 30.300 -0.865 0.000 1.147 75 R HN 0.626 nan 8.270 nan 0.000 0.447 76 E N 2.929 123.168 120.200 0.066 0.000 2.185 76 E HA 0.539 4.888 4.350 -0.001 0.000 0.261 76 E C -1.355 175.323 176.600 0.131 0.000 0.879 76 E CA -0.969 55.433 56.400 0.004 0.000 0.756 76 E CB 1.548 31.314 29.700 0.110 0.000 1.152 76 E HN 0.816 nan 8.360 nan 0.000 0.416 77 A N 4.776 127.601 122.820 0.007 0.000 2.318 77 A HA 0.408 4.727 4.320 -0.001 0.000 0.324 77 A C -1.399 176.218 177.584 0.054 0.000 1.170 77 A CA -0.560 51.549 52.037 0.120 0.000 0.810 77 A CB 0.742 19.951 19.000 0.347 0.000 1.198 77 A HN 0.839 nan 8.150 nan 0.000 0.484 78 H N 2.335 121.423 119.070 0.030 0.000 2.906 78 H HA 0.576 5.132 4.556 -0.001 0.000 0.324 78 H C -1.484 173.900 175.328 0.093 0.000 0.973 78 H CA -0.644 55.478 56.048 0.123 0.000 1.321 78 H CB 0.805 30.712 29.762 0.242 0.000 1.535 78 H HN 0.587 nan 8.280 nan 0.000 0.518 79 I N 6.115 126.850 120.570 0.276 0.000 2.389 79 I HA 0.283 4.453 4.170 -0.001 0.000 0.288 79 I C -0.754 175.455 176.117 0.153 0.000 0.999 79 I CA -0.902 60.499 61.300 0.168 0.000 1.129 79 I CB 1.853 39.988 38.000 0.225 0.000 1.288 79 I HN 0.249 nan 8.210 nan 0.000 0.444 80 V N 5.354 125.314 119.914 0.077 0.000 2.577 80 V HA 0.443 4.563 4.120 -0.001 0.000 0.303 80 V C -0.806 175.346 176.094 0.098 0.000 1.042 80 V CA -0.438 61.893 62.300 0.052 0.000 0.872 80 V CB 1.985 33.755 31.823 -0.089 0.000 0.998 80 V HN 0.884 nan 8.190 nan 0.000 0.423 81 D N 4.718 125.190 120.400 0.119 0.000 2.714 81 D HA 0.550 5.190 4.640 -0.001 0.000 0.278 81 D C -2.378 173.965 176.300 0.071 0.000 1.102 81 D CA -1.895 52.157 54.000 0.087 0.000 1.108 81 D CB 1.348 42.203 40.800 0.092 0.000 1.444 81 D HN 0.156 nan 8.370 nan 0.000 0.568 82 P HA -0.013 nan 4.420 nan 0.000 0.218 82 P C 0.184 177.516 177.300 0.055 0.000 1.148 82 P CA 1.443 64.568 63.100 0.041 0.000 0.822 82 P CB 0.031 31.748 31.700 0.028 0.000 0.784 83 N N -1.981 116.768 118.700 0.081 0.000 2.282 83 N HA 0.040 4.779 4.740 -0.001 0.000 0.185 83 N C -0.074 175.513 175.510 0.128 0.000 1.099 83 N CA -0.011 53.097 53.050 0.098 0.000 0.878 83 N CB 0.298 38.852 38.487 0.111 0.000 0.993 83 N HN 0.102 nan 8.380 nan 0.000 0.481 84 S N -0.631 115.156 115.700 0.146 0.000 2.570 84 S HA 0.520 4.989 4.470 -0.001 0.000 0.286 84 S C -1.701 172.991 174.600 0.153 0.000 1.099 84 S CA -0.893 57.407 58.200 0.168 0.000 0.913 84 S CB 2.781 66.130 63.200 0.248 0.000 1.085 84 S HN -0.051 nan 8.310 nan 0.000 0.480 85 D N 1.216 121.716 120.400 0.166 0.000 2.365 85 D HA 0.397 5.037 4.640 -0.001 0.000 0.235 85 D C -1.396 175.151 176.300 0.412 0.000 1.368 85 D CA -0.199 53.973 54.000 0.286 0.000 1.001 85 D CB 0.787 41.735 40.800 0.246 0.000 1.364 85 D HN 0.672 nan 8.370 nan 0.000 0.577 86 I N 3.558 124.322 120.570 0.323 0.000 2.389 86 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 86 I C -1.160 175.072 176.117 0.190 0.000 0.999 86 I CA -1.090 60.291 61.300 0.135 0.000 1.129 86 I CB 1.831 39.825 38.000 -0.010 0.000 1.288 86 I HN 0.297 nan 8.210 nan 0.000 0.444 87 Y N 7.543 127.675 120.300 -0.281 0.000 2.338 87 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 87 Y C -0.688 175.006 175.900 -0.343 0.000 0.965 87 Y CA -0.652 57.215 58.100 -0.388 0.000 1.208 87 Y CB 0.936 38.961 38.460 -0.725 0.000 1.132 87 Y HN 0.496 nan 8.280 nan 0.000 0.469 88 N N 4.628 122.982 118.700 -0.577 0.000 2.448 88 N HA 0.413 5.152 4.740 -0.001 0.000 0.279 88 N C -1.773 173.424 175.510 -0.521 0.000 1.025 88 N CA -0.075 52.726 53.050 -0.416 0.000 0.898 88 N CB 1.684 40.052 38.487 -0.198 0.000 1.303 88 N HN 0.664 nan 8.380 nan 0.000 0.495 89 T N 4.019 118.287 114.554 -0.476 0.000 2.971 89 T HA 0.532 4.882 4.350 -0.001 0.000 0.304 89 T C -0.326 174.205 174.700 -0.282 0.000 1.038 89 T CA -0.388 61.478 62.100 -0.390 0.000 1.007 89 T CB 1.079 69.707 68.868 -0.400 0.000 1.055 89 T HN 0.343 nan 8.240 nan 0.000 0.451 90 I N 3.322 123.742 120.570 -0.251 0.000 2.466 90 I HA 0.379 4.548 4.170 -0.001 0.000 0.289 90 I C -1.210 174.759 176.117 -0.247 0.000 1.026 90 I CA -1.023 60.098 61.300 -0.299 0.000 1.078 90 I CB 1.893 39.679 38.000 -0.357 0.000 1.249 90 I HN 0.284 nan 8.210 nan 0.000 0.429 91 L N 7.139 128.220 121.223 -0.238 0.000 2.265 91 L HA 0.307 4.647 4.340 -0.001 0.000 0.288 91 L C -0.848 175.965 176.870 -0.097 0.000 1.058 91 L CA -0.125 54.645 54.840 -0.116 0.000 0.809 91 L CB 0.063 42.084 42.059 -0.063 0.000 1.179 91 L HN 0.315 nan 8.230 nan 0.000 0.429 92 Y N 5.327 125.640 120.300 0.021 0.000 2.417 92 Y HA 0.379 4.928 4.550 -0.001 0.000 0.336 92 Y C -1.895 174.089 175.900 0.141 0.000 0.961 92 Y CA -2.288 55.729 58.100 -0.137 0.000 1.215 92 Y CB 0.834 39.107 38.460 -0.312 0.000 1.120 92 Y HN 0.478 nan 8.280 nan 0.000 0.499 93 P HA 0.072 nan 4.420 nan 0.000 0.274 93 P C -0.564 176.806 177.300 0.115 0.000 1.237 93 P CA -0.537 62.591 63.100 0.048 0.000 0.793 93 P CB 1.251 32.899 31.700 -0.086 0.000 0.977 94 K N 0.281 120.675 120.400 -0.009 0.000 2.455 94 K HA 0.108 4.427 4.320 -0.001 0.000 0.269 94 K C 1.005 177.618 176.600 0.022 0.000 0.972 94 K CA 0.485 56.791 56.287 0.033 0.000 0.938 94 K CB -0.095 32.402 32.500 -0.006 0.000 0.931 94 K HN 0.558 nan 8.250 nan 0.000 0.507 95 T N -2.340 112.218 114.554 0.008 0.000 2.862 95 T HA 0.506 4.856 4.350 -0.001 0.000 0.276 95 T C 1.032 175.689 174.700 -0.073 0.000 0.974 95 T CA -0.096 61.970 62.100 -0.057 0.000 0.966 95 T CB 1.521 70.321 68.868 -0.113 0.000 1.072 95 T HN 0.791 nan 8.240 nan 0.000 0.538 96 G N -0.608 108.136 108.800 -0.093 0.000 2.179 96 G HA2 0.046 4.006 3.960 -0.001 0.000 0.220 96 G HA3 0.046 4.006 3.960 -0.001 0.000 0.220 96 G C 0.497 175.351 174.900 -0.077 0.000 0.990 96 G CA 0.002 45.055 45.100 -0.079 0.000 0.646 96 G HN 1.529 nan 8.290 nan 0.000 0.517 97 A N -0.084 122.684 122.820 -0.087 0.000 2.603 97 A HA 0.589 4.908 4.320 -0.001 0.000 0.277 97 A C 0.867 178.411 177.584 -0.067 0.000 1.158 97 A CA 1.534 53.523 52.037 -0.079 0.000 0.962 97 A CB 0.185 19.125 19.000 -0.100 0.000 1.189 97 A HN 1.230 nan 8.150 nan 0.000 0.552 98 D N -0.541 119.809 120.400 -0.083 0.000 2.811 98 D HA -0.155 4.485 4.640 -0.001 0.000 0.231 98 D C -0.255 175.998 176.300 -0.079 0.000 1.157 98 D CA 0.707 54.668 54.000 -0.065 0.000 0.716 98 D CB -1.649 39.153 40.800 0.004 0.000 1.077 98 D HN 0.512 nan 8.370 nan 0.000 0.428 99 L N 0.054 121.193 121.223 -0.140 0.000 2.417 99 L HA 0.396 4.735 4.340 -0.001 0.000 0.268 99 L C -1.397 175.286 176.870 -0.313 0.000 1.158 99 L CA -1.565 53.184 54.840 -0.152 0.000 0.819 99 L CB 0.376 42.379 42.059 -0.095 0.000 1.112 99 L HN 0.008 nan 8.230 nan 0.000 0.458 100 P HA 0.090 nan 4.420 nan 0.000 0.274 100 P C -0.640 176.611 177.300 -0.081 0.000 1.237 100 P CA -0.619 62.258 63.100 -0.372 0.000 0.793 100 P CB 0.709 32.161 31.700 -0.414 0.000 0.977 101 C N 1.242 120.387 119.300 -0.258 0.000 2.649 101 C HA 0.302 4.762 4.460 -0.001 0.000 0.377 101 C C 0.594 175.436 174.990 -0.246 0.000 1.321 101 C CA 0.064 58.909 59.018 -0.288 0.000 2.368 101 C CB -1.092 26.209 27.740 -0.731 0.000 2.597 101 C HN 0.509 nan 8.230 nan 0.000 0.678 102 F N 1.142 120.777 119.950 -0.525 0.000 2.402 102 F HA 0.603 5.130 4.527 -0.000 0.000 0.355 102 F C 0.339 175.908 175.800 -0.385 0.000 1.123 102 F CA -0.377 57.248 58.000 -0.625 0.000 1.021 102 F CB 0.537 38.908 39.000 -1.048 0.000 1.160 102 F HN 0.623 nan 8.300 nan 0.000 0.451 103 G N 7.439 115.716 108.800 -0.871 0.000 2.495 103 G HA2 0.645 4.605 3.960 -0.001 0.000 0.318 103 G HA3 0.645 4.605 3.960 -0.001 0.000 0.318 103 G C -1.415 173.100 174.900 -0.642 0.000 1.257 103 G CA -0.992 43.745 45.100 -0.604 0.000 0.962 103 G HN 0.762 nan 8.290 nan 0.000 0.483 104 M N 0.822 120.182 119.600 -0.400 0.000 2.446 104 M HA 0.620 5.100 4.480 -0.001 0.000 0.294 104 M C -2.124 174.038 176.300 -0.231 0.000 1.158 104 M CA -1.066 54.087 55.300 -0.244 0.000 0.899 104 M CB 2.779 35.295 32.600 -0.139 0.000 1.687 104 M HN 0.362 nan 8.290 nan 0.000 0.455 105 N N 3.636 122.202 118.700 -0.222 0.000 2.577 105 N HA 0.529 5.269 4.740 -0.001 0.000 0.275 105 N C -2.181 173.095 175.510 -0.390 0.000 1.091 105 N CA -0.359 52.536 53.050 -0.257 0.000 0.843 105 N CB 1.312 39.716 38.487 -0.139 0.000 1.295 105 N HN 0.874 nan 8.380 nan 0.000 0.530 106 L N 3.363 124.211 121.223 -0.626 0.000 2.264 106 L HA 0.544 4.883 4.340 -0.001 0.000 0.287 106 L C -0.105 176.299 176.870 -0.777 0.000 1.039 106 L CA -0.213 53.938 54.840 -1.147 0.000 0.829 106 L CB 0.744 41.401 42.059 -2.337 0.000 1.211 106 L HN 0.326 nan 8.230 nan 0.000 0.427 107 M N 4.325 123.696 119.600 -0.381 0.000 2.043 107 M HA 0.314 4.793 4.480 -0.001 0.000 0.322 107 M C -0.350 175.784 176.300 -0.277 0.000 0.962 107 M CA -0.296 54.773 55.300 -0.384 0.000 0.927 107 M CB 1.870 34.020 32.600 -0.750 0.000 1.466 107 M HN 0.353 nan 8.290 nan 0.000 0.412 108 K N 2.913 123.333 120.400 0.033 0.000 2.285 108 K HA 0.299 4.619 4.320 -0.001 0.000 0.286 108 K C -0.545 175.972 176.600 -0.139 0.000 1.072 108 K CA -0.055 56.218 56.287 -0.022 0.000 0.913 108 K CB 0.631 33.156 32.500 0.041 0.000 1.067 108 K HN 0.604 nan 8.250 nan 0.000 0.479 109 F N 1.386 121.416 119.950 0.134 0.000 2.317 109 F HA -0.013 4.514 4.527 0.000 0.000 0.290 109 F C 1.140 177.000 175.800 0.099 0.000 1.075 109 F CA -0.015 58.051 58.000 0.110 0.000 1.380 109 F CB 0.594 39.658 39.000 0.107 0.000 1.093 109 F HN 0.588 nan 8.300 nan 0.000 0.524 110 S N -1.064 114.795 115.700 0.264 0.000 2.840 110 S HA 0.197 4.667 4.470 -0.001 0.000 0.307 110 S C -0.312 174.353 174.600 0.108 0.000 1.180 110 S CA -0.411 57.889 58.200 0.166 0.000 0.846 110 S CB 1.085 64.374 63.200 0.148 0.000 1.233 110 S HN 0.121 nan 8.310 nan 0.000 0.548 111 D N -0.100 120.345 120.400 0.075 0.000 2.363 111 D HA 0.020 4.660 4.640 -0.001 0.000 0.226 111 D C 1.009 177.337 176.300 0.047 0.000 1.020 111 D CA 0.398 54.424 54.000 0.044 0.000 0.892 111 D CB -0.293 40.525 40.800 0.030 0.000 0.900 111 D HN 0.747 nan 8.370 nan 0.000 0.531 112 K N -0.621 119.823 120.400 0.072 0.000 2.399 112 K HA 0.132 4.451 4.320 -0.001 0.000 0.196 112 K C 0.727 177.389 176.600 0.104 0.000 1.103 112 K CA -0.335 55.997 56.287 0.074 0.000 0.986 112 K CB 0.769 33.310 32.500 0.069 0.000 0.952 112 K HN -0.109 nan 8.250 nan 0.000 0.541 113 K N 1.925 122.410 120.400 0.142 0.000 2.502 113 K HA 0.320 4.640 4.320 -0.001 0.000 0.254 113 K C -1.740 174.995 176.600 0.225 0.000 0.947 113 K CA -0.557 55.855 56.287 0.208 0.000 0.834 113 K CB 2.086 34.741 32.500 0.258 0.000 1.112 113 K HN -0.074 nan 8.250 nan 0.000 0.427 114 V N 5.850 125.887 119.914 0.205 0.000 2.735 114 V HA 0.530 4.650 4.120 -0.001 0.000 0.310 114 V C -0.383 175.813 176.094 0.169 0.000 1.061 114 V CA -0.863 61.529 62.300 0.155 0.000 0.913 114 V CB 2.030 33.938 31.823 0.142 0.000 1.005 114 V HN 0.674 nan 8.190 nan 0.000 0.428 115 I N 5.004 125.602 120.570 0.048 0.000 2.406 115 I HA 0.520 4.690 4.170 -0.001 0.000 0.290 115 I C -0.822 175.180 176.117 -0.192 0.000 0.999 115 I CA -0.439 60.791 61.300 -0.118 0.000 1.124 115 I CB 1.968 39.940 38.000 -0.047 0.000 1.289 115 I HN 0.401 nan 8.210 nan 0.000 0.441 116 I N 6.784 127.192 120.570 -0.269 0.000 2.339 116 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 116 I C -0.715 175.200 176.117 -0.337 0.000 0.994 116 I CA -0.658 60.489 61.300 -0.254 0.000 1.191 116 I CB 1.785 39.728 38.000 -0.094 0.000 1.343 116 I HN 0.202 nan 8.210 nan 0.000 0.458 117 V N 7.424 127.166 119.914 -0.287 0.000 2.638 117 V HA 0.570 4.689 4.120 -0.001 0.000 0.306 117 V C -0.728 175.279 176.094 -0.144 0.000 1.052 117 V CA -0.676 61.443 62.300 -0.302 0.000 0.885 117 V CB 1.531 33.203 31.823 -0.252 0.000 0.999 117 V HN 0.581 nan 8.190 nan 0.000 0.424 118 F N 1.318 121.183 119.950 -0.141 0.000 2.631 118 F HA 0.993 5.520 4.527 -0.001 0.000 0.308 118 F C -1.016 174.671 175.800 -0.189 0.000 1.097 118 F CA -0.809 57.040 58.000 -0.251 0.000 0.952 118 F CB 2.062 40.936 39.000 -0.209 0.000 1.307 118 F HN 0.459 nan 8.300 nan 0.000 0.450 119 D N 0.254 120.579 120.400 -0.124 0.000 2.742 119 D HA 0.363 5.002 4.640 -0.001 0.000 0.262 119 D C -1.935 174.262 176.300 -0.171 0.000 1.240 119 D CA -0.651 53.360 54.000 0.017 0.000 0.752 119 D CB 1.651 42.567 40.800 0.194 0.000 1.290 119 D HN 0.375 nan 8.370 nan 0.000 0.420 120 F N 1.522 121.674 119.950 0.338 0.000 2.444 120 F HA 0.335 4.862 4.527 -0.000 0.000 0.360 120 F C 0.813 176.618 175.800 0.008 0.000 1.106 120 F CA -0.098 58.013 58.000 0.185 0.000 1.170 120 F CB 0.850 40.075 39.000 0.375 0.000 1.113 120 F HN -0.031 nan 8.300 nan 0.000 0.521 121 Q N 3.246 122.989 119.800 -0.096 0.000 2.400 121 Q HA 0.150 4.490 4.340 -0.001 0.000 0.255 121 Q C -0.461 175.328 176.000 -0.352 0.000 1.008 121 Q CA -0.496 55.135 55.803 -0.286 0.000 0.841 121 Q CB 1.353 29.780 28.738 -0.518 0.000 1.220 121 Q HN 0.546 nan 8.270 nan 0.000 0.474 122 H N 4.883 123.833 119.070 -0.200 0.000 2.610 122 H HA 0.101 4.657 4.556 -0.001 0.000 0.336 122 H C -1.645 173.668 175.328 -0.025 0.000 1.087 122 H CA -1.787 54.169 56.048 -0.154 0.000 1.405 122 H CB 1.505 31.262 29.762 -0.008 0.000 1.460 122 H HN 0.433 nan 8.280 nan 0.000 0.538 123 P HA -0.043 nan 4.420 nan 0.000 0.229 123 P C 0.046 177.522 177.300 0.294 0.000 1.160 123 P CA 0.679 63.793 63.100 0.023 0.000 0.777 123 P CB 0.496 32.091 31.700 -0.175 0.000 0.814 124 R N 1.155 121.897 120.500 0.403 0.000 2.298 124 R HA 0.191 4.530 4.340 -0.001 0.000 0.310 124 R C 0.405 176.795 176.300 0.150 0.000 1.068 124 R CA -0.415 55.839 56.100 0.256 0.000 0.957 124 R CB 0.307 30.693 30.300 0.142 0.000 1.003 124 R HN 0.012 nan 8.270 nan 0.000 0.454 125 E N 2.930 123.190 120.200 0.100 0.000 2.414 125 E HA -0.105 4.245 4.350 -0.001 0.000 0.263 125 E C -0.221 176.327 176.600 -0.087 0.000 1.000 125 E CA 0.444 56.795 56.400 -0.082 0.000 0.914 125 E CB 0.340 30.083 29.700 0.071 0.000 0.948 125 E HN 0.363 nan 8.360 nan 0.000 0.444 126 K N 2.048 122.334 120.400 -0.191 0.000 3.274 126 K HA -0.287 4.033 4.320 -0.001 0.000 0.300 126 K C -0.835 175.769 176.600 0.007 0.000 1.230 126 K CA 0.814 57.057 56.287 -0.072 0.000 0.884 126 K CB -2.016 30.477 32.500 -0.012 0.000 1.242 126 K HN 0.629 nan 8.250 nan 0.000 0.467 127 Y N 1.173 121.395 120.300 -0.130 0.000 2.350 127 Y HA 0.394 4.944 4.550 -0.001 0.000 0.340 127 Y C -0.086 175.772 175.900 -0.070 0.000 1.006 127 Y CA -1.505 56.528 58.100 -0.112 0.000 1.166 127 Y CB 0.715 39.063 38.460 -0.186 0.000 1.168 127 Y HN 0.117 nan 8.280 nan 0.000 0.502 128 L N 8.979 129.845 121.223 -0.594 0.000 2.295 128 L HA 0.339 4.679 4.340 -0.001 0.000 0.288 128 L C -1.288 175.170 176.870 -0.685 0.000 1.079 128 L CA -0.031 54.543 54.840 -0.443 0.000 0.830 128 L CB -0.554 41.361 42.059 -0.240 0.000 1.200 128 L HN 0.621 nan 8.230 nan 0.000 0.438 129 F N 4.994 124.609 119.950 -0.557 0.000 2.399 129 F HA 0.762 5.288 4.527 -0.001 0.000 0.328 129 F C 0.145 175.870 175.800 -0.124 0.000 1.084 129 F CA 0.237 58.016 58.000 -0.368 0.000 1.053 129 F CB 1.466 40.427 39.000 -0.065 0.000 1.209 129 F HN 0.653 nan 8.300 nan 0.000 0.502 130 S N 2.822 117.971 115.700 -0.918 0.000 2.588 130 S HA 0.775 5.245 4.470 -0.001 0.000 0.269 130 S C -1.968 172.122 174.600 -0.849 0.000 1.157 130 S CA -0.925 56.900 58.200 -0.625 0.000 0.824 130 S CB 1.435 64.461 63.200 -0.290 0.000 1.126 130 S HN 0.578 nan 8.310 nan 0.000 0.464 131 V N 1.916 121.554 119.914 -0.461 0.000 2.444 131 V HA 0.468 4.588 4.120 -0.001 0.000 0.294 131 V C -0.676 175.298 176.094 -0.200 0.000 1.022 131 V CA -0.570 61.507 62.300 -0.373 0.000 0.850 131 V CB 1.505 33.132 31.823 -0.327 0.000 0.992 131 V HN 1.000 nan 8.190 nan 0.000 0.426 132 D N 3.095 123.396 120.400 -0.165 0.000 2.382 132 D HA 0.480 5.120 4.640 -0.001 0.000 0.245 132 D C 1.147 177.408 176.300 -0.064 0.000 1.120 132 D CA 1.804 55.746 54.000 -0.097 0.000 0.890 132 D CB 1.544 42.296 40.800 -0.081 0.000 1.201 132 D HN 0.925 nan 8.370 nan 0.000 0.433 133 G N 2.223 111.005 108.800 -0.030 0.000 2.213 133 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.236 133 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.236 133 G C 0.338 175.250 174.900 0.020 0.000 0.991 133 G CA 0.161 45.258 45.100 -0.005 0.000 0.629 133 G HN 0.467 nan 8.290 nan 0.000 0.517 134 L N 1.270 122.499 121.223 0.009 0.000 2.399 134 L HA 0.495 4.835 4.340 -0.001 0.000 0.265 134 L C -1.731 175.230 176.870 0.151 0.000 1.089 134 L CA -2.194 52.676 54.840 0.051 0.000 0.802 134 L CB 0.847 42.855 42.059 -0.085 0.000 1.180 134 L HN -0.115 nan 8.230 nan 0.000 0.454 135 P HA 0.078 nan 4.420 nan 0.000 0.266 135 P C -1.116 176.336 177.300 0.253 0.000 1.195 135 P CA 0.027 63.303 63.100 0.292 0.000 0.768 135 P CB 0.472 32.440 31.700 0.445 0.000 0.838 136 E N 1.325 121.627 120.200 0.170 0.000 2.195 136 E HA 0.382 4.731 4.350 -0.001 0.000 0.271 136 E C -0.962 175.708 176.600 0.117 0.000 0.923 136 E CA -0.534 55.948 56.400 0.136 0.000 0.790 136 E CB 1.599 31.351 29.700 0.086 0.000 1.155 136 E HN 0.344 nan 8.360 nan 0.000 0.402 137 D N 2.086 122.557 120.400 0.119 0.000 2.479 137 D HA 0.077 4.717 4.640 -0.001 0.000 0.246 137 D C -0.878 175.484 176.300 0.104 0.000 1.336 137 D CA -0.485 53.578 54.000 0.105 0.000 0.967 137 D CB 0.945 41.817 40.800 0.120 0.000 1.275 137 D HN 0.433 nan 8.370 nan 0.000 0.577 138 D N 1.417 121.852 120.400 0.057 0.000 2.342 138 D HA 0.217 4.857 4.640 -0.001 0.000 0.221 138 D C 0.977 177.263 176.300 -0.024 0.000 1.101 138 D CA -0.472 53.546 54.000 0.031 0.000 0.837 138 D CB 0.199 41.010 40.800 0.018 0.000 0.938 138 D HN 0.315 nan 8.370 nan 0.000 0.508 139 G N 0.184 108.942 108.800 -0.071 0.000 2.636 139 G HA2 0.223 4.183 3.960 -0.001 0.000 0.246 139 G HA3 0.223 4.183 3.960 -0.001 0.000 0.246 139 G C -0.541 174.131 174.900 -0.381 0.000 1.216 139 G CA -0.760 44.188 45.100 -0.253 0.000 0.854 139 G HN 0.239 nan 8.290 nan 0.000 0.572 140 K N 0.243 120.381 120.400 -0.438 0.000 2.206 140 K HA 0.490 4.809 4.320 -0.001 0.000 0.264 140 K C -1.235 175.068 176.600 -0.496 0.000 0.967 140 K CA -0.598 55.493 56.287 -0.326 0.000 0.844 140 K CB 0.801 33.212 32.500 -0.147 0.000 1.099 140 K HN 0.484 nan 8.250 nan 0.000 0.441 141 Y N 1.348 121.626 120.300 -0.036 0.000 2.567 141 Y HA 0.403 4.953 4.550 -0.001 0.000 0.333 141 Y C 0.779 176.631 175.900 -0.081 0.000 1.106 141 Y CA -0.953 57.122 58.100 -0.040 0.000 1.157 141 Y CB 1.003 39.446 38.460 -0.028 0.000 1.277 141 Y HN 0.442 nan 8.280 nan 0.000 0.490 142 R N 0.322 120.817 120.500 -0.008 0.000 2.873 142 R HA -0.056 4.283 4.340 -0.001 0.000 0.267 142 R C -0.051 176.042 176.300 -0.346 0.000 1.009 142 R CA 1.037 56.884 56.100 -0.421 0.000 1.152 142 R CB -0.107 29.645 30.300 -0.913 0.000 1.047 142 R HN 0.840 nan 8.270 nan 0.000 0.470 143 F N -2.586 117.253 119.950 -0.184 0.000 2.621 143 F HA -0.381 4.145 4.527 -0.001 0.000 0.611 143 F C 0.516 175.986 175.800 -0.550 0.000 0.495 143 F CA 1.313 59.021 58.000 -0.486 0.000 0.699 143 F CB -1.592 36.908 39.000 -0.833 0.000 1.600 143 F HN 0.363 nan 8.300 nan 0.000 0.255 144 F N 0.539 120.580 119.950 0.152 0.000 2.470 144 F HA 0.461 4.989 4.527 0.000 0.000 0.329 144 F C 0.491 176.408 175.800 0.195 0.000 1.072 144 F CA -1.039 57.066 58.000 0.175 0.000 0.989 144 F CB 1.084 40.187 39.000 0.173 0.000 1.193 144 F HN -0.134 nan 8.300 nan 0.000 0.481 145 E N 2.959 123.510 120.200 0.586 0.000 2.130 145 E HA 0.207 4.556 4.350 -0.001 0.000 0.284 145 E C -0.737 176.102 176.600 0.398 0.000 1.018 145 E CA -0.849 55.797 56.400 0.410 0.000 0.817 145 E CB 0.641 30.601 29.700 0.432 0.000 1.078 145 E HN 0.400 nan 8.360 nan 0.000 0.396 146 M N 2.715 122.464 119.600 0.248 0.000 2.238 146 M HA 0.175 4.655 4.480 -0.001 0.000 0.347 146 M C 1.214 177.622 176.300 0.180 0.000 1.173 146 M CA 0.760 56.193 55.300 0.221 0.000 1.147 146 M CB 0.365 33.050 32.600 0.141 0.000 1.547 146 M HN 0.927 nan 8.290 nan 0.000 0.455 147 G N 2.937 111.850 108.800 0.188 0.000 2.217 147 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.246 147 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.246 147 G C 0.148 175.060 174.900 0.019 0.000 0.990 147 G CA 0.090 45.242 45.100 0.087 0.000 0.627 147 G HN 0.646 nan 8.290 nan 0.000 0.522 148 N N 0.709 119.428 118.700 0.032 0.000 2.626 148 N HA 0.453 5.192 4.740 -0.001 0.000 0.242 148 N C 0.883 176.187 175.510 -0.343 0.000 1.005 148 N CA -0.289 52.621 53.050 -0.234 0.000 0.905 148 N CB -0.187 38.202 38.487 -0.163 0.000 1.128 148 N HN 0.323 nan 8.380 nan 0.000 0.512 149 H N 0.362 119.365 119.070 -0.110 0.000 3.366 149 H HA -0.235 4.321 4.556 -0.001 0.000 0.233 149 H C -0.823 174.289 175.328 -0.359 0.000 1.102 149 H CA 1.118 57.055 56.048 -0.184 0.000 1.184 149 H CB -1.805 27.835 29.762 -0.204 0.000 1.216 149 H HN 0.382 nan 8.280 nan 0.000 0.317 150 F N 0.212 120.245 119.950 0.138 0.000 2.563 150 F HA 0.455 4.982 4.527 -0.001 0.000 0.316 150 F C 0.724 176.618 175.800 0.156 0.000 1.076 150 F CA -0.205 57.884 58.000 0.148 0.000 0.921 150 F CB 1.828 40.910 39.000 0.137 0.000 1.209 150 F HN 0.049 nan 8.300 nan 0.000 0.462 151 S N 1.062 117.000 115.700 0.397 0.000 2.758 151 S HA 0.416 4.886 4.470 -0.001 0.000 0.292 151 S C 0.844 175.598 174.600 0.256 0.000 1.131 151 S CA -0.679 57.723 58.200 0.337 0.000 0.997 151 S CB 1.555 65.063 63.200 0.513 0.000 1.111 151 S HN 0.718 nan 8.310 nan 0.000 0.552 152 K N 0.237 120.733 120.400 0.161 0.000 2.280 152 K HA -0.017 4.302 4.320 -0.001 0.000 0.202 152 K C 0.735 177.440 176.600 0.175 0.000 1.047 152 K CA 1.489 57.847 56.287 0.118 0.000 0.942 152 K CB -0.430 32.091 32.500 0.035 0.000 0.739 152 K HN 0.668 nan 8.250 nan 0.000 0.457 153 N N 0.417 119.270 118.700 0.257 0.000 2.276 153 N HA 0.109 4.849 4.740 -0.001 0.000 0.212 153 N C -0.133 175.636 175.510 0.432 0.000 1.127 153 N CA -0.196 53.063 53.050 0.349 0.000 0.834 153 N CB 0.384 39.097 38.487 0.377 0.000 1.014 153 N HN 0.126 nan 8.380 nan 0.000 0.491 154 I N 1.209 121.970 120.570 0.317 0.000 2.826 154 I HA -0.132 4.037 4.170 -0.001 0.000 0.295 154 I C -0.707 175.452 176.117 0.069 0.000 1.213 154 I CA 0.440 61.869 61.300 0.215 0.000 1.436 154 I CB 0.267 38.366 38.000 0.165 0.000 1.348 154 I HN 0.035 nan 8.210 nan 0.000 0.570 155 F N 7.922 127.671 119.950 -0.336 0.000 2.375 155 F HA 0.504 5.031 4.527 -0.001 0.000 0.361 155 F C -0.955 174.404 175.800 -0.735 0.000 1.117 155 F CA -0.467 57.167 58.000 -0.610 0.000 1.037 155 F CB 1.070 39.330 39.000 -1.233 0.000 1.192 155 F HN 0.081 nan 8.300 nan 0.000 0.452 156 V N 6.802 126.172 119.914 -0.907 0.000 2.531 156 V HA 0.661 4.780 4.120 -0.001 0.000 0.301 156 V C -0.587 174.959 176.094 -0.914 0.000 1.034 156 V CA -0.767 61.001 62.300 -0.886 0.000 0.865 156 V CB 1.690 32.862 31.823 -1.084 0.000 0.995 156 V HN 0.561 nan 8.190 nan 0.000 0.424 157 R N 2.999 122.990 120.500 -0.849 0.000 2.673 157 R HA 0.553 4.893 4.340 -0.001 0.000 0.281 157 R C -1.751 174.213 176.300 -0.561 0.000 0.991 157 R CA -0.715 54.977 56.100 -0.679 0.000 0.896 157 R CB 2.302 32.054 30.300 -0.914 0.000 1.201 157 R HN 0.646 nan 8.270 nan 0.000 0.457 158 Y N 0.892 121.149 120.300 -0.072 0.000 2.341 158 Y HA 0.515 5.065 4.550 -0.001 0.000 0.337 158 Y C 0.839 176.798 175.900 0.099 0.000 1.014 158 Y CA -0.382 57.739 58.100 0.035 0.000 1.111 158 Y CB 1.467 39.957 38.460 0.050 0.000 1.194 158 Y HN 0.757 nan 8.280 nan 0.000 0.462 159 C N -0.093 119.363 119.300 0.261 0.000 3.276 159 C HA 0.674 5.134 4.460 -0.001 0.000 0.370 159 C C -1.294 173.800 174.990 0.172 0.000 1.624 159 C CA -1.620 57.537 59.018 0.231 0.000 1.179 159 C CB 1.382 29.302 27.740 0.300 0.000 1.909 159 C HN 0.795 nan 8.230 nan 0.000 0.434 160 K N 0.709 121.185 120.400 0.127 0.000 2.095 160 K HA 0.438 4.758 4.320 -0.001 0.000 0.252 160 K C -1.981 174.640 176.600 0.035 0.000 0.977 160 K CA -1.397 54.937 56.287 0.078 0.000 0.900 160 K CB 1.381 33.915 32.500 0.057 0.000 1.060 160 K HN 0.356 nan 8.250 nan 0.000 0.449 161 P HA -0.239 nan 4.420 nan 0.000 0.217 161 P C 0.049 177.287 177.300 -0.103 0.000 1.151 161 P CA 1.630 64.667 63.100 -0.105 0.000 0.849 161 P CB 0.049 31.689 31.700 -0.099 0.000 0.787 162 D N -1.574 118.798 120.400 -0.047 0.000 2.349 162 D HA -0.076 4.564 4.640 -0.001 0.000 0.224 162 D C 1.214 177.504 176.300 -0.017 0.000 1.029 162 D CA 0.483 54.459 54.000 -0.040 0.000 0.879 162 D CB -0.649 40.137 40.800 -0.024 0.000 0.906 162 D HN 0.256 nan 8.370 nan 0.000 0.528 163 E N 0.169 120.374 120.200 0.008 0.000 2.476 163 E HA -0.001 4.349 4.350 -0.001 0.000 0.199 163 E C 2.083 178.722 176.600 0.065 0.000 1.021 163 E CA 0.169 56.586 56.400 0.028 0.000 0.907 163 E CB 0.590 30.326 29.700 0.060 0.000 0.974 163 E HN 0.340 nan 8.360 nan 0.000 0.489 164 V N -0.293 119.675 119.914 0.091 0.000 2.392 164 V HA -0.232 3.888 4.120 -0.001 0.000 0.249 164 V C 1.329 177.636 176.094 0.354 0.000 1.059 164 V CA 1.816 64.263 62.300 0.244 0.000 1.051 164 V CB -0.280 31.582 31.823 0.066 0.000 0.658 164 V HN 0.034 nan 8.190 nan 0.000 0.455 165 D N 0.757 121.268 120.400 0.184 0.000 2.378 165 D HA -0.081 4.559 4.640 -0.001 0.000 0.227 165 D C 2.304 178.614 176.300 0.016 0.000 1.012 165 D CA 1.211 55.288 54.000 0.128 0.000 0.905 165 D CB -0.106 40.719 40.800 0.043 0.000 0.895 165 D HN 0.901 nan 8.370 nan 0.000 0.532 166 Q N -0.518 119.233 119.800 -0.083 0.000 2.435 166 Q HA -0.132 4.208 4.340 -0.001 0.000 0.207 166 Q C 0.561 176.383 176.000 -0.298 0.000 0.956 166 Q CA 0.871 56.524 55.803 -0.250 0.000 0.917 166 Q CB -0.179 28.326 28.738 -0.389 0.000 0.997 166 Q HN 0.319 nan 8.270 nan 0.000 0.497 167 Y N -0.126 120.311 120.300 0.227 0.000 2.507 167 Y HA 0.162 4.712 4.550 -0.000 0.000 0.254 167 Y C 1.398 177.368 175.900 0.116 0.000 1.171 167 Y CA -0.539 57.720 58.100 0.266 0.000 1.238 167 Y CB 0.401 39.150 38.460 0.481 0.000 1.148 167 Y HN 0.106 nan 8.280 nan 0.000 0.525 168 L N 0.365 121.617 121.223 0.049 0.000 2.141 168 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 168 L C 1.627 178.447 176.870 -0.084 0.000 1.094 168 L CA 1.917 56.613 54.840 -0.240 0.000 0.763 168 L CB -0.314 41.544 42.059 -0.335 0.000 0.908 168 L HN 0.105 nan 8.230 nan 0.000 0.437 169 D N -1.271 119.124 120.400 -0.009 0.000 2.183 169 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 169 D C 1.953 178.281 176.300 0.048 0.000 0.969 169 D CA 1.634 55.639 54.000 0.009 0.000 0.842 169 D CB 0.020 40.834 40.800 0.024 0.000 0.957 169 D HN 0.377 nan 8.370 nan 0.000 0.484 170 T N 0.731 115.342 114.554 0.095 0.000 2.777 170 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 170 T C 1.675 176.417 174.700 0.070 0.000 1.040 170 T CA 0.423 62.594 62.100 0.119 0.000 1.141 170 T CB -0.404 68.501 68.868 0.063 0.000 0.868 170 T HN 0.077 nan 8.240 nan 0.000 0.444 171 F N 2.278 122.059 119.950 -0.282 0.000 2.120 171 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 171 F C 2.070 177.668 175.800 -0.336 0.000 1.095 171 F CA 1.377 58.961 58.000 -0.694 0.000 1.249 171 F CB -0.241 38.313 39.000 -0.743 0.000 0.995 171 F HN 0.015 nan 8.300 nan 0.000 0.480 172 K N -0.339 119.953 120.400 -0.181 0.000 2.211 172 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 172 K C 1.909 178.423 176.600 -0.143 0.000 1.050 172 K CA 1.265 57.422 56.287 -0.218 0.000 0.945 172 K CB -0.413 32.017 32.500 -0.117 0.000 0.732 172 K HN 0.296 nan 8.250 nan 0.000 0.451 173 L N -0.045 121.172 121.223 -0.009 0.000 2.056 173 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 173 L C 1.776 178.694 176.870 0.079 0.000 1.078 173 L CA 1.699 56.571 54.840 0.054 0.000 0.749 173 L CB -0.513 41.627 42.059 0.134 0.000 0.901 173 L HN 0.086 nan 8.230 nan 0.000 0.433 174 Y N -0.114 120.129 120.300 -0.095 0.000 2.128 174 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 174 Y C 2.475 178.197 175.900 -0.297 0.000 1.154 174 Y CA 1.893 59.946 58.100 -0.078 0.000 1.149 174 Y CB -0.796 37.578 38.460 -0.144 0.000 0.976 174 Y HN 0.146 nan 8.280 nan 0.000 0.505 175 L N -1.254 119.715 121.223 -0.423 0.000 2.083 175 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 175 L C 2.306 179.057 176.870 -0.199 0.000 1.083 175 L CA 1.748 56.309 54.840 -0.464 0.000 0.752 175 L CB -0.905 40.803 42.059 -0.585 0.000 0.899 175 L HN 0.205 nan 8.230 nan 0.000 0.433 176 T N -0.694 113.769 114.554 -0.152 0.000 2.708 176 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 176 T C 1.940 176.623 174.700 -0.029 0.000 1.037 176 T CA 0.982 63.019 62.100 -0.104 0.000 1.146 176 T CB -0.018 68.802 68.868 -0.081 0.000 0.865 176 T HN 0.144 nan 8.240 nan 0.000 0.435 177 K N 0.670 121.087 120.400 0.029 0.000 2.057 177 K HA -0.039 4.281 4.320 -0.001 0.000 0.207 177 K C 1.980 178.654 176.600 0.125 0.000 1.049 177 K CA 1.145 57.460 56.287 0.048 0.000 0.931 177 K CB -0.821 31.704 32.500 0.043 0.000 0.714 177 K HN 0.400 nan 8.250 nan 0.000 0.440 178 Y N 2.256 122.615 120.300 0.098 0.000 2.181 178 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 178 Y C 2.423 178.449 175.900 0.210 0.000 1.146 178 Y CA 1.576 59.793 58.100 0.196 0.000 1.164 178 Y CB -0.183 38.400 38.460 0.205 0.000 0.982 178 Y HN 0.048 nan 8.280 nan 0.000 0.515 179 K N 0.255 120.750 120.400 0.158 0.000 2.147 179 K HA -0.203 4.117 4.320 -0.001 0.000 0.205 179 K C 1.853 178.435 176.600 -0.030 0.000 1.049 179 K CA 1.803 58.126 56.287 0.060 0.000 0.936 179 K CB -0.134 32.242 32.500 -0.207 0.000 0.722 179 K HN 0.419 nan 8.250 nan 0.000 0.446 180 E N 0.343 120.517 120.200 -0.043 0.000 2.077 180 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 180 E C 2.084 178.630 176.600 -0.090 0.000 0.989 180 E CA 1.686 58.049 56.400 -0.062 0.000 0.800 180 E CB -0.072 29.597 29.700 -0.050 0.000 0.746 180 E HN 0.343 nan 8.360 nan 0.000 0.452 181 M N 0.307 119.847 119.600 -0.100 0.000 2.080 181 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 181 M C 2.206 178.372 176.300 -0.224 0.000 1.068 181 M CA 1.185 56.404 55.300 -0.135 0.000 1.109 181 M CB -0.187 32.343 32.600 -0.118 0.000 1.342 181 M HN 0.149 nan 8.290 nan 0.000 0.405 182 I N 0.237 120.623 120.570 -0.307 0.000 2.179 182 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 182 I C 1.723 177.617 176.117 -0.371 0.000 1.088 182 I CA 1.694 62.758 61.300 -0.394 0.000 1.357 182 I CB -1.337 36.441 38.000 -0.371 0.000 1.051 182 I HN 0.269 nan 8.210 nan 0.000 0.409 183 D N 0.700 120.968 120.400 -0.220 0.000 2.224 183 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 183 D C 1.854 178.051 176.300 -0.171 0.000 0.965 183 D CA 0.728 54.619 54.000 -0.182 0.000 0.852 183 D CB -0.224 40.535 40.800 -0.069 0.000 0.947 183 D HN 0.273 nan 8.370 nan 0.000 0.494 184 N N 0.296 118.907 118.700 -0.149 0.000 2.376 184 N HA -0.009 4.731 4.740 -0.001 0.000 0.177 184 N C 1.254 176.686 175.510 -0.130 0.000 1.024 184 N CA 0.471 53.453 53.050 -0.113 0.000 0.893 184 N CB -0.016 38.419 38.487 -0.086 0.000 0.980 184 N HN 0.225 nan 8.380 nan 0.000 0.439 185 N N 0.889 119.483 118.700 -0.177 0.000 2.432 185 N HA 0.046 4.786 4.740 -0.001 0.000 0.174 185 N C -0.368 175.020 175.510 -0.204 0.000 1.037 185 N CA 0.202 53.153 53.050 -0.165 0.000 0.892 185 N CB 0.508 38.901 38.487 -0.156 0.000 1.049 185 N HN 0.084 nan 8.380 nan 0.000 0.442 186 K N 1.040 121.231 120.400 -0.349 0.000 3.419 186 K HA -0.112 4.208 4.320 -0.001 0.000 0.272 186 K C -2.575 173.903 176.600 -0.205 0.000 0.973 186 K CA 0.005 56.031 56.287 -0.434 0.000 0.749 186 K CB -1.021 31.366 32.500 -0.190 0.000 1.403 186 K HN 0.348 nan 8.250 nan 0.000 0.456 187 P HA -0.031 nan 4.420 nan 0.000 0.268 187 P C 0.565 177.860 177.300 -0.008 0.000 1.205 187 P CA 0.110 63.148 63.100 -0.104 0.000 0.771 187 P CB 1.167 32.783 31.700 -0.139 0.000 0.858 188 V N -0.830 119.079 119.914 -0.009 0.000 3.398 188 V HA 0.386 4.506 4.120 -0.001 0.000 0.298 188 V C 0.868 176.959 176.094 -0.006 0.000 1.496 188 V CA 0.343 62.649 62.300 0.010 0.000 1.044 188 V CB -0.138 31.692 31.823 0.012 0.000 0.880 188 V HN 0.557 nan 8.190 nan 0.000 0.443 189 G N 0.759 109.546 108.800 -0.021 0.000 2.594 189 G HA2 0.470 4.430 3.960 -0.001 0.000 0.243 189 G HA3 0.470 4.430 3.960 -0.001 0.000 0.243 189 G C 0.047 174.937 174.900 -0.018 0.000 1.229 189 G CA -0.098 44.986 45.100 -0.028 0.000 0.843 189 G HN 0.553 nan 8.290 nan 0.000 0.578 190 E N 0.007 120.191 120.200 -0.027 0.000 3.306 190 E HA 0.033 4.382 4.350 -0.001 0.000 0.197 190 E C -0.879 175.684 176.600 -0.061 0.000 0.980 190 E CA -0.377 56.008 56.400 -0.025 0.000 1.259 190 E CB 0.819 30.511 29.700 -0.013 0.000 1.112 190 E HN 0.405 nan 8.360 nan 0.000 0.458 191 D N 1.905 122.256 120.400 -0.083 0.000 2.435 191 D HA -0.023 4.616 4.640 -0.001 0.000 0.230 191 D C 1.380 177.568 176.300 -0.186 0.000 1.215 191 D CA 0.115 54.042 54.000 -0.122 0.000 0.947 191 D CB 0.773 41.498 40.800 -0.124 0.000 1.048 191 D HN 0.159 nan 8.370 nan 0.000 0.512 192 T N -0.599 113.810 114.554 -0.243 0.000 3.051 192 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 192 T C 1.692 176.202 174.700 -0.318 0.000 1.127 192 T CA 1.469 63.280 62.100 -0.481 0.000 1.107 192 T CB -0.421 67.976 68.868 -0.785 0.000 0.898 192 T HN 0.354 nan 8.240 nan 0.000 0.517 193 T N -0.622 113.820 114.554 -0.187 0.000 3.055 193 T HA 0.080 4.430 4.350 -0.001 0.000 0.265 193 T C 1.872 176.494 174.700 -0.131 0.000 1.111 193 T CA 0.490 62.528 62.100 -0.103 0.000 1.118 193 T CB -0.782 68.046 68.868 -0.067 0.000 0.909 193 T HN 0.242 nan 8.240 nan 0.000 0.501 194 V N 0.632 120.388 119.914 -0.264 0.000 2.453 194 V HA -0.177 3.943 4.120 -0.001 0.000 0.252 194 V C 1.879 177.725 176.094 -0.413 0.000 1.068 194 V CA 1.620 63.671 62.300 -0.415 0.000 1.070 194 V CB -0.904 30.524 31.823 -0.659 0.000 0.664 194 V HN 0.609 nan 8.190 nan 0.000 0.461 195 Y N -0.933 119.387 120.300 0.032 0.000 2.461 195 Y HA 0.156 4.705 4.550 -0.001 0.000 0.277 195 Y C 2.378 178.428 175.900 0.250 0.000 1.182 195 Y CA 0.485 58.715 58.100 0.217 0.000 1.276 195 Y CB -0.253 38.463 38.460 0.427 0.000 1.087 195 Y HN 0.204 nan 8.280 nan 0.000 0.519 196 S N 0.197 116.029 115.700 0.219 0.000 2.355 196 S HA -0.174 4.296 4.470 -0.001 0.000 0.222 196 S C 1.735 176.426 174.600 0.152 0.000 1.031 196 S CA 1.780 60.088 58.200 0.180 0.000 0.993 196 S CB -0.158 63.103 63.200 0.102 0.000 0.859 196 S HN 0.379 nan 8.310 nan 0.000 0.453 197 D N 0.471 120.959 120.400 0.145 0.000 2.123 197 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 197 D C 1.561 177.907 176.300 0.077 0.000 0.992 197 D CA 1.077 55.167 54.000 0.150 0.000 0.833 197 D CB -0.552 40.371 40.800 0.205 0.000 0.954 197 D HN 0.509 nan 8.370 nan 0.000 0.455 198 F N 2.017 121.879 119.950 -0.146 0.000 2.075 198 F HA -0.177 4.350 4.527 0.000 0.000 0.297 198 F C 1.773 177.481 175.800 -0.152 0.000 1.113 198 F CA 1.418 59.154 58.000 -0.441 0.000 1.218 198 F CB -0.298 38.582 39.000 -0.200 0.000 0.984 198 F HN -0.217 nan 8.300 nan 0.000 0.472 199 D N -0.433 119.915 120.400 -0.087 0.000 2.178 199 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 199 D C 2.295 178.454 176.300 -0.236 0.000 0.980 199 D CA 1.739 55.625 54.000 -0.189 0.000 0.842 199 D CB -0.511 40.372 40.800 0.138 0.000 0.948 199 D HN 0.315 nan 8.370 nan 0.000 0.472 200 T N -0.427 114.076 114.554 -0.085 0.000 2.777 200 T HA -0.169 4.181 4.350 -0.001 0.000 0.266 200 T C 1.753 176.409 174.700 -0.073 0.000 1.040 200 T CA 0.823 62.896 62.100 -0.044 0.000 1.141 200 T CB -0.419 68.474 68.868 0.042 0.000 0.868 200 T HN 0.250 nan 8.240 nan 0.000 0.444 201 Y N 1.510 121.693 120.300 -0.195 0.000 2.145 201 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 201 Y C 2.223 177.987 175.900 -0.226 0.000 1.145 201 Y CA 1.267 59.296 58.100 -0.119 0.000 1.148 201 Y CB -0.276 38.177 38.460 -0.011 0.000 0.981 201 Y HN 0.011 nan 8.280 nan 0.000 0.507 202 M N -0.301 118.992 119.600 -0.512 0.000 2.279 202 M HA -0.171 4.309 4.480 -0.001 0.000 0.264 202 M C 1.962 177.712 176.300 -0.916 0.000 1.062 202 M CA 1.668 56.434 55.300 -0.890 0.000 1.099 202 M CB -1.436 30.098 32.600 -1.777 0.000 1.394 202 M HN 0.278 nan 8.290 nan 0.000 0.426 203 T N 0.917 115.038 114.554 -0.721 0.000 2.770 203 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 203 T C 1.611 176.198 174.700 -0.189 0.000 1.039 203 T CA 1.264 63.160 62.100 -0.341 0.000 1.142 203 T CB -0.078 68.703 68.868 -0.146 0.000 0.868 203 T HN 0.450 nan 8.240 nan 0.000 0.435 204 E N 1.101 121.191 120.200 -0.185 0.000 2.274 204 E HA 0.029 4.379 4.350 -0.001 0.000 0.194 204 E C 1.857 178.348 176.600 -0.181 0.000 0.996 204 E CA 0.724 57.045 56.400 -0.133 0.000 0.840 204 E CB -0.132 29.510 29.700 -0.096 0.000 0.772 204 E HN 0.464 nan 8.360 nan 0.000 0.491 205 L N 0.300 121.359 121.223 -0.275 0.000 2.642 205 L HA 0.204 4.543 4.340 -0.001 0.000 0.233 205 L C 0.685 177.256 176.870 -0.500 0.000 1.077 205 L CA -0.283 54.313 54.840 -0.407 0.000 0.879 205 L CB 0.379 42.083 42.059 -0.592 0.000 1.151 205 L HN -0.132 nan 8.230 nan 0.000 0.495 206 D N 1.914 122.169 120.400 -0.241 0.000 2.390 206 D HA 0.097 4.737 4.640 -0.001 0.000 0.249 206 D C -1.615 174.557 176.300 -0.212 0.000 1.144 206 D CA -1.684 52.237 54.000 -0.131 0.000 0.880 206 D CB 1.418 42.306 40.800 0.148 0.000 1.182 206 D HN -0.037 nan 8.370 nan 0.000 0.451 207 P HA -0.016 nan 4.420 nan 0.000 0.258 207 P C 1.040 178.312 177.300 -0.047 0.000 1.403 207 P CA 0.090 63.013 63.100 -0.296 0.000 0.826 207 P CB 0.131 31.476 31.700 -0.591 0.000 1.414 208 V N 0.105 120.051 119.914 0.053 0.000 2.229 208 V HA -0.248 3.871 4.120 -0.001 0.000 0.243 208 V C 2.676 178.916 176.094 0.243 0.000 1.042 208 V CA 1.704 64.121 62.300 0.194 0.000 1.000 208 V CB -1.373 30.611 31.823 0.270 0.000 0.637 208 V HN 0.099 nan 8.190 nan 0.000 0.446 209 R N 1.361 121.980 120.500 0.199 0.000 2.189 209 R HA -0.246 4.094 4.340 -0.001 0.000 0.252 209 R C 2.247 178.654 176.300 0.178 0.000 1.134 209 R CA 2.447 58.660 56.100 0.189 0.000 0.954 209 R CB -1.499 28.877 30.300 0.126 0.000 0.890 209 R HN 0.569 nan 8.270 nan 0.000 0.443 210 G N -1.538 107.348 108.800 0.145 0.000 2.446 210 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.217 210 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.217 210 G C 1.465 176.462 174.900 0.161 0.000 1.168 210 G CA 0.990 46.165 45.100 0.125 0.000 0.771 210 G HN 0.553 nan 8.290 nan 0.000 0.551 211 Y N 0.591 120.952 120.300 0.102 0.000 2.200 211 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 211 Y C 2.761 178.760 175.900 0.164 0.000 1.137 211 Y CA 1.713 59.886 58.100 0.122 0.000 1.163 211 Y CB 0.045 38.593 38.460 0.148 0.000 0.988 211 Y HN 0.072 nan 8.280 nan 0.000 0.518 212 M N 0.315 120.115 119.600 0.333 0.000 2.254 212 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 212 M C 2.147 178.588 176.300 0.235 0.000 1.066 212 M CA 1.393 56.902 55.300 0.348 0.000 1.123 212 M CB -0.901 31.921 32.600 0.369 0.000 1.388 212 M HN 0.268 nan 8.290 nan 0.000 0.425 213 K N 0.853 121.341 120.400 0.146 0.000 2.002 213 K HA -0.187 4.133 4.320 -0.001 0.000 0.209 213 K C 1.944 178.545 176.600 0.000 0.000 1.048 213 K CA 1.507 57.843 56.287 0.081 0.000 0.930 213 K CB -0.208 32.333 32.500 0.068 0.000 0.714 213 K HN 0.260 nan 8.250 nan 0.000 0.438 214 N N 0.409 119.078 118.700 -0.051 0.000 2.104 214 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 214 N C 1.500 176.871 175.510 -0.230 0.000 1.024 214 N CA 1.495 54.469 53.050 -0.127 0.000 0.853 214 N CB 0.087 38.490 38.487 -0.140 0.000 1.008 214 N HN 0.068 nan 8.380 nan 0.000 0.424 215 K N -0.655 119.539 120.400 -0.344 0.000 2.137 215 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 215 K C 0.895 177.042 176.600 -0.754 0.000 1.052 215 K CA 1.059 56.959 56.287 -0.645 0.000 0.961 215 K CB 0.005 31.956 32.500 -0.915 0.000 0.741 215 K HN 0.203 nan 8.250 nan 0.000 0.452 216 F N -1.551 118.330 119.950 -0.115 0.000 2.831 216 F HA 0.376 4.903 4.527 -0.001 0.000 0.334 216 F C 0.680 176.384 175.800 -0.160 0.000 1.071 216 F CA 0.124 58.049 58.000 -0.126 0.000 1.172 216 F CB 1.256 40.209 39.000 -0.078 0.000 1.054 216 F HN 0.032 nan 8.300 nan 0.000 0.572 217 G N 0.642 109.460 108.800 0.029 0.000 2.612 217 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.686 217 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.686 217 G C 0.214 175.128 174.900 0.023 0.000 1.274 217 G CA -0.386 44.708 45.100 -0.011 0.000 0.849 217 G HN -0.054 nan 8.290 nan 0.000 0.595 218 E N 0.105 120.312 120.200 0.012 0.000 2.051 218 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 218 E C 2.727 179.358 176.600 0.052 0.000 0.979 218 E CA 1.992 58.416 56.400 0.040 0.000 0.803 218 E CB -0.710 29.006 29.700 0.027 0.000 0.761 218 E HN 0.815 nan 8.360 nan 0.000 0.451 219 G N 1.030 109.840 108.800 0.016 0.000 2.418 219 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 219 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 219 G C 1.786 176.718 174.900 0.052 0.000 1.158 219 G CA 0.649 45.764 45.100 0.025 0.000 0.771 219 G HN 0.189 nan 8.290 nan 0.000 0.545 220 R N 0.095 120.570 120.500 -0.041 0.000 2.073 220 R HA 0.003 4.343 4.340 -0.001 0.000 0.229 220 R C 2.957 179.433 176.300 0.294 0.000 1.120 220 R CA 1.243 57.286 56.100 -0.095 0.000 0.967 220 R CB -0.389 29.532 30.300 -0.632 0.000 0.862 220 R HN 0.421 nan 8.270 nan 0.000 0.436 221 S N 0.867 116.710 115.700 0.240 0.000 2.356 221 S HA -0.204 4.266 4.470 -0.001 0.000 0.223 221 S C 1.989 176.788 174.600 0.331 0.000 1.032 221 S CA 1.380 59.772 58.200 0.320 0.000 1.005 221 S CB -0.144 63.196 63.200 0.234 0.000 0.867 221 S HN 0.286 nan 8.310 nan 0.000 0.449 222 E N 1.132 121.474 120.200 0.236 0.000 2.058 222 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 222 E C 2.158 178.909 176.600 0.251 0.000 0.997 222 E CA 1.502 58.024 56.400 0.203 0.000 0.801 222 E CB -0.620 29.167 29.700 0.146 0.000 0.746 222 E HN 0.591 nan 8.360 nan 0.000 0.450 223 A N 0.372 123.395 122.820 0.337 0.000 1.969 223 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 223 A C 2.060 179.938 177.584 0.489 0.000 1.169 223 A CA 1.184 53.486 52.037 0.443 0.000 0.635 223 A CB -0.833 18.506 19.000 0.564 0.000 0.810 223 A HN 0.422 nan 8.150 nan 0.000 0.445 224 F N 0.820 121.007 119.950 0.396 0.000 2.102 224 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 224 F C 2.220 178.003 175.800 -0.029 0.000 1.105 224 F CA 1.968 60.057 58.000 0.148 0.000 1.239 224 F CB -0.454 38.680 39.000 0.224 0.000 0.991 224 F HN 0.029 nan 8.300 nan 0.000 0.474 225 V N 0.850 120.783 119.914 0.032 0.000 2.270 225 V HA -0.289 3.831 4.120 -0.001 0.000 0.245 225 V C 2.086 178.116 176.094 -0.107 0.000 1.043 225 V CA 2.263 64.510 62.300 -0.088 0.000 1.014 225 V CB -0.749 31.148 31.823 0.124 0.000 0.645 225 V HN 0.375 nan 8.190 nan 0.000 0.447 226 N N -0.328 118.365 118.700 -0.011 0.000 2.395 226 N HA -0.045 4.695 4.740 -0.001 0.000 0.175 226 N C 1.118 176.584 175.510 -0.073 0.000 1.029 226 N CA 0.982 54.028 53.050 -0.006 0.000 0.897 226 N CB 0.060 38.582 38.487 0.057 0.000 0.991 226 N HN 0.484 nan 8.380 nan 0.000 0.441 227 D N -1.195 119.150 120.400 -0.092 0.000 2.417 227 D HA 0.082 4.722 4.640 -0.001 0.000 0.207 227 D C 0.927 176.955 176.300 -0.454 0.000 1.075 227 D CA -0.015 53.924 54.000 -0.102 0.000 0.851 227 D CB 0.393 41.318 40.800 0.208 0.000 0.976 227 D HN 0.133 nan 8.370 nan 0.000 0.505 228 F N 0.436 119.828 119.950 -0.930 0.000 2.532 228 F HA 0.252 4.778 4.527 -0.001 0.000 0.276 228 F C 1.719 176.901 175.800 -1.030 0.000 0.911 228 F CA 0.191 57.410 58.000 -1.303 0.000 1.196 228 F CB -0.115 37.732 39.000 -1.922 0.000 1.087 228 F HN -0.268 nan 8.300 nan 0.000 0.775 229 L N -0.614 119.928 121.223 -1.134 0.000 2.044 229 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 229 L C 0.032 176.048 176.870 -1.423 0.000 1.075 229 L CA 1.205 55.169 54.840 -1.461 0.000 0.747 229 L CB -0.268 40.819 42.059 -1.620 0.000 0.903 229 L HN 0.062 nan 8.230 nan 0.000 0.435 230 F N -1.249 118.415 119.950 -0.476 0.000 2.584 230 F HA 0.164 4.691 4.527 -0.001 0.000 0.328 230 F C 1.001 176.608 175.800 -0.322 0.000 1.407 230 F CA -0.716 57.072 58.000 -0.354 0.000 1.145 230 F CB 0.274 39.114 39.000 -0.267 0.000 1.440 230 F HN -0.144 nan 8.300 nan 0.000 0.580 231 S N -1.734 113.743 115.700 -0.372 0.000 2.556 231 S HA 0.048 4.518 4.470 -0.001 0.000 0.216 231 S C 0.852 175.360 174.600 -0.152 0.000 0.970 231 S CA 0.182 58.203 58.200 -0.298 0.000 0.912 231 S CB -0.376 62.564 63.200 -0.434 0.000 0.790 231 S HN 0.348 nan 8.310 nan 0.000 0.504 232 Y N 2.163 122.415 120.300 -0.079 0.000 2.466 232 Y HA 0.440 4.990 4.550 -0.000 0.000 0.272 232 Y C 1.188 177.108 175.900 0.033 0.000 1.169 232 Y CA -1.504 56.583 58.100 -0.022 0.000 1.285 232 Y CB -0.538 37.931 38.460 0.015 0.000 1.078 232 Y HN 0.221 nan 8.280 nan 0.000 0.523 233 K N 0.000 120.494 120.400 0.157 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 233 K CA 0.000 56.350 56.287 0.106 0.000 0.838 233 K CB 0.000 32.539 32.500 0.065 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543