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 3kvv_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXT MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.024 0.000 1.055 4 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 4 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 5 D N 1.325 121.719 120.400 -0.009 0.000 2.339 5 D HA 0.186 4.826 4.640 -0.000 0.000 0.217 5 D C 0.813 177.125 176.300 0.019 0.000 1.050 5 D CA 0.975 54.979 54.000 0.006 0.000 0.856 5 D CB 0.568 41.374 40.800 0.011 0.000 0.922 5 D HN 0.558 nan 8.370 nan 0.000 0.518 6 V N -2.708 117.213 119.914 0.012 0.000 3.040 6 V HA 0.400 4.520 4.120 -0.000 0.000 0.312 6 V C 0.766 176.878 176.094 0.031 0.000 1.115 6 V CA -1.040 61.286 62.300 0.043 0.000 0.998 6 V CB 1.773 33.621 31.823 0.042 0.000 1.042 6 V HN -0.160 nan 8.190 nan 0.000 0.433 7 F N 1.007 120.913 119.950 -0.073 0.000 2.206 7 F HA 0.066 4.593 4.527 0.000 0.000 0.298 7 F C 1.836 177.421 175.800 -0.359 0.000 1.090 7 F CA 2.430 60.299 58.000 -0.217 0.000 1.323 7 F CB 0.042 38.886 39.000 -0.260 0.000 1.028 7 F HN 0.838 nan 8.300 nan 0.000 0.492 8 H N -1.673 117.360 119.070 -0.062 0.000 2.594 8 H HA 0.260 4.816 4.556 -0.000 0.000 0.274 8 H C 1.951 177.221 175.328 -0.096 0.000 0.982 8 H CA 0.693 56.681 56.048 -0.100 0.000 1.228 8 H CB -0.104 29.675 29.762 0.030 0.000 1.447 8 H HN 0.110 nan 8.280 nan 0.000 0.485 9 L N -0.069 121.151 121.223 -0.005 0.000 2.395 9 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 9 L C 0.991 177.920 176.870 0.097 0.000 1.130 9 L CA 0.696 55.558 54.840 0.036 0.000 0.826 9 L CB -0.281 41.762 42.059 -0.026 0.000 0.941 9 L HN 0.537 nan 8.230 nan 0.000 0.451 10 G N 1.435 110.192 108.800 -0.072 0.000 2.272 10 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 10 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 10 G C -0.260 174.665 174.900 0.041 0.000 1.067 10 G CA 0.079 45.129 45.100 -0.084 0.000 0.902 10 G HN 0.254 nan 8.290 nan 0.000 0.500 11 L N -0.155 121.077 121.223 0.014 0.000 2.371 11 L HA 0.827 5.167 4.340 -0.000 0.000 0.262 11 L C 0.679 177.554 176.870 0.007 0.000 1.006 11 L CA -0.608 54.245 54.840 0.022 0.000 0.818 11 L CB 2.487 44.565 42.059 0.033 0.000 1.354 11 L HN 0.368 nan 8.230 nan 0.000 0.415 12 T N -3.025 111.533 114.554 0.007 0.000 2.950 12 T HA 0.320 4.670 4.350 -0.000 0.000 0.288 12 T C 0.648 175.351 174.700 0.006 0.000 1.035 12 T CA -0.800 61.302 62.100 0.004 0.000 1.028 12 T CB 2.187 71.055 68.868 -0.000 0.000 1.109 12 T HN 0.629 nan 8.240 nan 0.000 0.514 13 K N 0.450 120.854 120.400 0.007 0.000 2.063 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 13 K C 1.818 178.420 176.600 0.003 0.000 1.048 13 K CA 1.558 57.849 56.287 0.007 0.000 0.928 13 K CB -0.227 32.277 32.500 0.007 0.000 0.713 13 K HN 0.523 nan 8.250 nan 0.000 0.442 14 N N 1.520 120.220 118.700 0.001 0.000 2.205 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 14 N C 1.044 176.552 175.510 -0.004 0.000 1.015 14 N CA 1.273 54.322 53.050 -0.002 0.000 0.862 14 N CB -0.395 38.090 38.487 -0.004 0.000 0.986 14 N HN 0.267 nan 8.380 nan 0.000 0.429 15 D N 0.620 121.018 120.400 -0.003 0.000 2.182 15 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 15 D C 1.844 178.142 176.300 -0.003 0.000 0.986 15 D CA 0.518 54.515 54.000 -0.006 0.000 0.847 15 D CB -0.086 40.713 40.800 -0.002 0.000 0.942 15 D HN 0.312 nan 8.370 nan 0.000 0.467 16 L N -0.307 120.917 121.223 0.001 0.000 2.418 16 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 16 L C 0.580 177.448 176.870 -0.003 0.000 1.125 16 L CA 0.353 55.193 54.840 0.000 0.000 0.835 16 L CB -0.310 41.748 42.059 -0.002 0.000 0.953 16 L HN 0.051 nan 8.230 nan 0.000 0.454 17 Q N -0.142 119.656 119.800 -0.004 0.000 2.457 17 Q HA -0.270 4.070 4.340 -0.000 0.000 0.283 17 Q C 1.020 177.016 176.000 -0.006 0.000 1.234 17 Q CA 0.350 56.151 55.803 -0.005 0.000 0.877 17 Q CB -1.772 26.964 28.738 -0.004 0.000 1.250 17 Q HN 0.739 nan 8.270 nan 0.000 0.481 18 G N -1.995 106.801 108.800 -0.007 0.000 2.157 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 18 G C 0.260 175.150 174.900 -0.017 0.000 0.979 18 G CA 0.169 45.263 45.100 -0.010 0.000 0.650 18 G HN 1.102 nan 8.290 nan 0.000 0.529 19 A N 0.242 123.050 122.820 -0.020 0.000 2.498 19 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 19 A C 1.463 179.015 177.584 -0.053 0.000 1.068 19 A CA 1.747 53.764 52.037 -0.033 0.000 0.766 19 A CB 0.289 19.270 19.000 -0.031 0.000 1.003 19 A HN 1.653 nan 8.150 nan 0.000 0.497 20 T N -0.021 114.491 114.554 -0.071 0.000 3.043 20 T HA 0.394 4.744 4.350 -0.000 0.000 0.272 20 T C 0.046 174.644 174.700 -0.169 0.000 0.990 20 T CA 0.046 62.087 62.100 -0.100 0.000 0.897 20 T CB -0.476 68.352 68.868 -0.066 0.000 1.111 20 T HN 0.542 nan 8.240 nan 0.000 0.529 21 L N 1.700 122.826 121.223 -0.162 0.000 2.365 21 L HA 0.879 5.219 4.340 -0.000 0.000 0.273 21 L C -1.302 175.444 176.870 -0.207 0.000 1.000 21 L CA -0.954 53.762 54.840 -0.206 0.000 0.819 21 L CB 1.841 43.827 42.059 -0.121 0.000 1.284 21 L HN 0.219 nan 8.230 nan 0.000 0.418 22 A N 5.736 128.378 122.820 -0.297 0.000 2.371 22 A HA 0.710 5.030 4.320 -0.000 0.000 0.311 22 A C -0.985 176.561 177.584 -0.063 0.000 1.068 22 A CA -0.556 51.380 52.037 -0.169 0.000 0.744 22 A CB 1.095 19.979 19.000 -0.194 0.000 1.239 22 A HN 0.677 nan 8.150 nan 0.000 0.435 23 I N 2.432 123.001 120.570 -0.000 0.000 2.331 23 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 23 I C -0.258 175.903 176.117 0.073 0.000 0.998 23 I CA -0.628 60.692 61.300 0.033 0.000 1.267 23 I CB 1.798 39.807 38.000 0.014 0.000 1.386 23 I HN 0.462 nan 8.210 nan 0.000 0.476 24 V N 5.463 125.436 119.914 0.097 0.000 2.320 24 V HA 0.489 4.609 4.120 -0.000 0.000 0.268 24 V C -2.554 173.588 176.094 0.080 0.000 1.021 24 V CA -1.905 60.464 62.300 0.116 0.000 0.813 24 V CB 0.486 32.413 31.823 0.172 0.000 1.054 24 V HN 0.466 nan 8.190 nan 0.000 0.444 25 P HA 0.278 nan 4.420 nan 0.000 0.276 25 P C 1.020 178.347 177.300 0.044 0.000 1.244 25 P CA 0.312 63.434 63.100 0.037 0.000 0.801 25 P CB 1.848 33.557 31.700 0.016 0.000 1.006 26 G N 0.394 109.210 108.800 0.028 0.000 2.408 26 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 26 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 26 G C 0.309 175.213 174.900 0.006 0.000 1.156 26 G CA 0.454 45.567 45.100 0.021 0.000 0.793 26 G HN 0.525 nan 8.290 nan 0.000 0.535 27 D N 0.208 120.607 120.400 -0.002 0.000 2.313 27 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 27 D C -1.357 174.938 176.300 -0.009 0.000 1.142 27 D CA -2.551 51.439 54.000 -0.017 0.000 0.847 27 D CB 1.909 42.694 40.800 -0.025 0.000 1.082 27 D HN -0.069 nan 8.370 nan 0.000 0.480 28 P HA -0.121 nan 4.420 nan 0.000 0.217 28 P C 0.404 177.706 177.300 0.002 0.000 1.148 28 P CA 1.030 64.139 63.100 0.015 0.000 0.828 28 P CB 0.342 32.045 31.700 0.005 0.000 0.783 29 D N -1.696 118.693 120.400 -0.019 0.000 2.348 29 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 29 D C 1.951 178.209 176.300 -0.069 0.000 0.970 29 D CA 0.565 54.545 54.000 -0.034 0.000 0.889 29 D CB -0.375 40.406 40.800 -0.031 0.000 0.912 29 D HN 0.106 nan 8.370 nan 0.000 0.524 30 R N 0.072 120.533 120.500 -0.065 0.000 2.276 30 R HA 0.025 4.365 4.340 -0.000 0.000 0.196 30 R C 1.383 177.602 176.300 -0.135 0.000 0.961 30 R CA 0.217 56.266 56.100 -0.085 0.000 1.024 30 R CB 0.227 30.497 30.300 -0.051 0.000 0.940 30 R HN 0.033 nan 8.270 nan 0.000 0.480 31 V N 1.083 120.911 119.914 -0.143 0.000 2.295 31 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 31 V C 2.237 178.029 176.094 -0.503 0.000 1.049 31 V CA 2.250 64.428 62.300 -0.204 0.000 1.024 31 V CB -0.487 31.288 31.823 -0.078 0.000 0.648 31 V HN 0.456 nan 8.190 nan 0.000 0.447 32 E N 0.303 120.068 120.200 -0.725 0.000 2.110 32 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 32 E C 2.247 178.468 176.600 -0.632 0.000 0.988 32 E CA 1.249 56.951 56.400 -1.164 0.000 0.804 32 E CB -0.041 29.090 29.700 -0.949 0.000 0.745 32 E HN 0.599 nan 8.360 nan 0.000 0.458 33 K N 0.218 120.400 120.400 -0.363 0.000 2.063 33 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 33 K C 2.219 178.704 176.600 -0.193 0.000 1.048 33 K CA 1.600 57.752 56.287 -0.224 0.000 0.928 33 K CB -0.181 32.232 32.500 -0.145 0.000 0.713 33 K HN 0.254 nan 8.250 nan 0.000 0.442 34 I N 1.002 121.458 120.570 -0.190 0.000 2.202 34 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 34 I C 2.565 178.605 176.117 -0.127 0.000 1.091 34 I CA 0.992 62.215 61.300 -0.128 0.000 1.368 34 I CB -0.397 37.547 38.000 -0.093 0.000 1.058 34 I HN 0.130 nan 8.210 nan 0.000 0.410 35 A N 0.828 123.534 122.820 -0.189 0.000 1.940 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 35 A C 2.475 180.007 177.584 -0.087 0.000 1.176 35 A CA 1.849 53.820 52.037 -0.111 0.000 0.631 35 A CB -0.838 18.088 19.000 -0.123 0.000 0.814 35 A HN 0.445 nan 8.150 nan 0.000 0.446 36 A N -0.954 121.767 122.820 -0.165 0.000 2.125 36 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 36 A C 1.705 179.255 177.584 -0.057 0.000 1.156 36 A CA 1.186 53.162 52.037 -0.101 0.000 0.671 36 A CB -0.307 18.612 19.000 -0.135 0.000 0.794 36 A HN 0.374 nan 8.150 nan 0.000 0.459 37 L N -1.151 120.036 121.223 -0.061 0.000 2.554 37 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 37 L C 0.963 177.818 176.870 -0.025 0.000 1.137 37 L CA 0.904 55.718 54.840 -0.043 0.000 0.863 37 L CB -1.203 40.826 42.059 -0.049 0.000 0.985 37 L HN 0.458 nan 8.230 nan 0.000 0.451 38 M N -1.574 118.018 119.600 -0.014 0.000 2.852 38 M HA 0.301 4.781 4.480 -0.000 0.000 0.301 38 M C -0.414 175.897 176.300 0.018 0.000 1.229 38 M CA -0.887 54.414 55.300 0.002 0.000 0.832 38 M CB 1.329 33.934 32.600 0.009 0.000 1.726 38 M HN -0.181 nan 8.290 nan 0.000 0.497 39 D N 1.109 121.521 120.400 0.021 0.000 2.283 39 D HA 0.177 4.816 4.640 -0.000 0.000 0.248 39 D C -0.422 175.905 176.300 0.044 0.000 1.072 39 D CA -0.025 53.991 54.000 0.027 0.000 0.929 39 D CB 0.738 41.548 40.800 0.017 0.000 1.182 39 D HN 0.448 nan 8.370 nan 0.000 0.433 40 K N -0.340 120.088 120.400 0.046 0.000 3.311 40 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 40 K C -2.289 174.366 176.600 0.091 0.000 0.927 40 K CA 0.104 56.424 56.287 0.055 0.000 0.706 40 K CB -1.406 31.115 32.500 0.034 0.000 1.418 40 K HN 0.356 nan 8.250 nan 0.000 0.459 41 P HA 0.120 nan 4.420 nan 0.000 0.276 41 P C -0.438 177.036 177.300 0.290 0.000 1.243 41 P CA -0.114 63.154 63.100 0.281 0.000 0.768 41 P CB 1.591 33.483 31.700 0.321 0.000 0.856 42 V N 3.852 123.872 119.914 0.177 0.000 2.686 42 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 42 V C -0.347 175.380 176.094 -0.611 0.000 1.065 42 V CA -1.133 61.053 62.300 -0.190 0.000 0.894 42 V CB 2.080 33.832 31.823 -0.117 0.000 1.004 42 V HN 0.476 nan 8.190 nan 0.000 0.424 43 K N 5.388 125.019 120.400 -1.283 0.000 2.349 43 K HA 0.383 4.703 4.320 -0.000 0.000 0.288 43 K C 0.288 176.515 176.600 -0.622 0.000 1.058 43 K CA -0.308 55.069 56.287 -1.517 0.000 0.953 43 K CB 1.014 32.621 32.500 -1.487 0.000 0.997 43 K HN 0.815 nan 8.250 nan 0.000 0.477 44 L N 2.771 123.756 121.223 -0.397 0.000 2.286 44 L HA 0.286 4.626 4.340 -0.000 0.000 0.203 44 L C 0.561 177.362 176.870 -0.114 0.000 1.068 44 L CA 0.156 54.890 54.840 -0.177 0.000 0.811 44 L CB 0.249 42.265 42.059 -0.072 0.000 0.989 44 L HN 0.735 nan 8.230 nan 0.000 0.467 45 A N -1.152 121.615 122.820 -0.089 0.000 2.597 45 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 45 A C -1.145 176.411 177.584 -0.046 0.000 1.057 45 A CA -0.299 51.716 52.037 -0.038 0.000 0.674 45 A CB 1.672 20.741 19.000 0.115 0.000 1.278 45 A HN -0.161 nan 8.150 nan 0.000 0.416 46 S N 0.279 115.848 115.700 -0.218 0.000 2.737 46 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 46 S C -1.685 172.673 174.600 -0.403 0.000 1.150 46 S CA -0.273 57.834 58.200 -0.156 0.000 1.077 46 S CB 0.161 63.307 63.200 -0.090 0.000 1.075 46 S HN 0.794 nan 8.310 nan 0.000 0.476 47 H N 2.562 121.703 119.070 0.119 0.000 2.759 47 H HA 0.658 5.214 4.556 0.000 0.000 0.354 47 H C 0.464 175.857 175.328 0.108 0.000 1.074 47 H CA -0.670 55.444 56.048 0.110 0.000 1.226 47 H CB 1.281 31.121 29.762 0.129 0.000 1.648 47 H HN 0.708 nan 8.280 nan 0.000 0.529 48 R N 0.614 121.191 120.500 0.128 0.000 3.835 48 R HA -0.232 4.108 4.340 -0.000 0.000 0.455 48 R C 0.892 177.093 176.300 -0.166 0.000 0.241 48 R CA 1.706 57.790 56.100 -0.027 0.000 1.439 48 R CB -0.669 29.612 30.300 -0.031 0.000 0.987 48 R HN 0.867 nan 8.270 nan 0.000 0.570 49 E N 2.023 121.940 120.200 -0.472 0.000 2.476 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 49 E C -0.064 176.314 176.600 -0.371 0.000 1.064 49 E CA 0.680 56.814 56.400 -0.443 0.000 0.866 49 E CB 0.058 29.467 29.700 -0.486 0.000 0.952 49 E HN 0.366 nan 8.360 nan 0.000 0.492 50 F N 1.664 121.663 119.950 0.081 0.000 2.303 50 F HA 0.295 4.822 4.527 -0.000 0.000 0.368 50 F C 0.190 176.052 175.800 0.104 0.000 1.105 50 F CA -0.718 57.340 58.000 0.097 0.000 1.153 50 F CB 1.458 40.531 39.000 0.121 0.000 1.362 50 F HN -0.308 nan 8.300 nan 0.000 0.511 51 T N 1.917 116.620 114.554 0.250 0.000 2.771 51 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 51 T C -0.096 174.767 174.700 0.271 0.000 0.982 51 T CA -0.476 61.758 62.100 0.223 0.000 0.978 51 T CB 1.250 70.235 68.868 0.195 0.000 0.930 51 T HN 0.370 nan 8.240 nan 0.000 0.447 52 T N 3.530 118.240 114.554 0.260 0.000 2.812 52 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 52 T C -1.100 173.769 174.700 0.281 0.000 0.990 52 T CA -0.628 61.624 62.100 0.253 0.000 0.960 52 T CB 0.739 69.702 68.868 0.158 0.000 0.948 52 T HN 0.442 nan 8.240 nan 0.000 0.438 53 W N 1.791 123.110 121.300 0.031 0.000 2.719 53 W HA 0.690 5.350 4.660 -0.000 0.000 0.352 53 W C 0.260 176.786 176.519 0.012 0.000 1.085 53 W CA -1.130 56.225 57.345 0.018 0.000 1.187 53 W CB 1.216 30.683 29.460 0.012 0.000 1.417 53 W HN 0.401 nan 8.180 nan 0.000 0.557 54 R N 1.407 122.025 120.500 0.197 0.000 2.711 54 R HA 0.890 5.230 4.340 -0.000 0.000 0.284 54 R C -0.754 175.633 176.300 0.145 0.000 0.968 54 R CA -0.387 55.786 56.100 0.122 0.000 0.924 54 R CB 1.607 31.935 30.300 0.046 0.000 1.162 54 R HN 0.657 nan 8.270 nan 0.000 0.465 55 A N 2.147 125.027 122.820 0.100 0.000 2.529 55 A HA 0.446 4.766 4.320 -0.000 0.000 0.296 55 A C -1.684 175.928 177.584 0.046 0.000 1.205 55 A CA -0.700 51.389 52.037 0.087 0.000 0.671 55 A CB 1.716 20.773 19.000 0.096 0.000 1.301 55 A HN 0.713 nan 8.150 nan 0.000 0.450 56 E N -0.321 119.900 120.200 0.035 0.000 2.234 56 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 56 E C -2.202 174.404 176.600 0.011 0.000 0.877 56 E CA -0.572 55.839 56.400 0.018 0.000 0.758 56 E CB 1.694 31.403 29.700 0.016 0.000 1.170 56 E HN 0.471 nan 8.360 nan 0.000 0.415 57 L N 4.892 126.117 121.223 0.003 0.000 2.342 57 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 57 L C -1.053 175.813 176.870 -0.005 0.000 0.997 57 L CA -0.068 54.770 54.840 -0.003 0.000 0.838 57 L CB 1.221 43.276 42.059 -0.008 0.000 1.224 57 L HN 0.649 nan 8.230 nan 0.000 0.416 58 D N 4.515 124.912 120.400 -0.005 0.000 2.689 58 D HA -0.213 4.427 4.640 -0.000 0.000 0.237 58 D C 1.146 177.443 176.300 -0.004 0.000 1.148 58 D CA 1.372 55.368 54.000 -0.006 0.000 0.656 58 D CB -0.999 39.796 40.800 -0.008 0.000 1.050 58 D HN 1.157 nan 8.370 nan 0.000 0.426 59 G N -1.159 107.640 108.800 -0.002 0.000 2.205 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 59 G C 0.260 175.159 174.900 -0.002 0.000 0.980 59 G CA 0.649 45.748 45.100 -0.001 0.000 0.632 59 G HN 0.363 nan 8.290 nan 0.000 0.533 60 K N 1.370 121.768 120.400 -0.004 0.000 2.159 60 K HA 0.497 4.817 4.320 -0.000 0.000 0.266 60 K C -2.543 174.054 176.600 -0.005 0.000 0.975 60 K CA -2.212 54.071 56.287 -0.006 0.000 0.865 60 K CB 2.232 34.725 32.500 -0.011 0.000 1.087 60 K HN 0.144 nan 8.250 nan 0.000 0.446 61 P HA 0.150 nan 4.420 nan 0.000 0.271 61 P C -0.453 176.842 177.300 -0.009 0.000 1.216 61 P CA -0.263 62.836 63.100 -0.001 0.000 0.771 61 P CB 0.836 32.535 31.700 -0.003 0.000 0.864 62 V N 4.134 124.048 119.914 -0.000 0.000 3.078 62 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 62 V C 0.072 176.173 176.094 0.012 0.000 1.138 62 V CA -0.847 61.447 62.300 -0.009 0.000 1.007 62 V CB 2.611 34.427 31.823 -0.011 0.000 1.045 62 V HN 0.399 nan 8.190 nan 0.000 0.432 63 I N 2.353 122.923 120.570 0.001 0.000 2.493 63 I HA 0.560 4.730 4.170 -0.000 0.000 0.298 63 I C -0.510 175.637 176.117 0.051 0.000 0.998 63 I CA -0.593 60.728 61.300 0.035 0.000 1.137 63 I CB 2.017 40.025 38.000 0.014 0.000 1.310 63 I HN 0.270 nan 8.210 nan 0.000 0.445 64 V N 4.951 124.927 119.914 0.103 0.000 2.444 64 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 64 V C -0.503 175.679 176.094 0.146 0.000 1.022 64 V CA -0.508 61.852 62.300 0.100 0.000 0.850 64 V CB 2.049 33.913 31.823 0.069 0.000 0.992 64 V HN 0.890 nan 8.190 nan 0.000 0.426 65 C N 5.042 124.424 119.300 0.135 0.000 2.607 65 C HA 0.661 5.121 4.460 -0.000 0.000 0.350 65 C C 0.464 175.558 174.990 0.173 0.000 1.101 65 C CA -0.439 58.682 59.018 0.172 0.000 1.282 65 C CB 0.938 28.777 27.740 0.166 0.000 1.825 65 C HN 1.052 nan 8.230 nan 0.000 0.460 66 S N 3.434 119.246 115.700 0.187 0.000 2.564 66 S HA 0.317 4.787 4.470 -0.000 0.000 0.278 66 S C 1.017 175.767 174.600 0.251 0.000 1.333 66 S CA 0.434 58.731 58.200 0.162 0.000 1.048 66 S CB 1.325 64.589 63.200 0.107 0.000 0.900 66 S HN 1.053 nan 8.310 nan 0.000 0.505 67 T N -0.590 114.075 114.554 0.185 0.000 3.057 67 T HA 0.485 4.835 4.350 -0.000 0.000 0.254 67 T C 1.239 176.018 174.700 0.131 0.000 1.094 67 T CA 0.286 62.524 62.100 0.231 0.000 1.088 67 T CB -1.057 67.890 68.868 0.132 0.000 0.934 67 T HN 1.922 nan 8.240 nan 0.000 0.497 68 G N 1.423 110.230 108.800 0.012 0.000 2.796 68 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 68 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 68 G C -0.563 174.321 174.900 -0.026 0.000 1.381 68 G CA -0.472 44.586 45.100 -0.070 0.000 0.867 68 G HN 0.645 nan 8.290 nan 0.000 0.552 69 I N 2.068 122.612 120.570 -0.043 0.000 2.395 69 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 69 I C 1.080 177.190 176.117 -0.011 0.000 1.023 69 I CA 1.105 62.391 61.300 -0.024 0.000 1.350 69 I CB 0.752 38.729 38.000 -0.038 0.000 1.409 69 I HN 1.977 nan 8.210 nan 0.000 0.507 70 G N 3.790 112.591 108.800 0.003 0.000 2.650 70 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 70 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 70 G C 0.527 175.433 174.900 0.009 0.000 1.205 70 G CA -0.493 44.610 45.100 0.005 0.000 0.781 70 G HN 0.938 nan 8.290 nan 0.000 0.648 71 G N 0.586 109.388 108.800 0.003 0.000 2.469 71 G HA2 0.013 3.973 3.960 -0.000 0.000 0.220 71 G HA3 0.013 3.973 3.960 -0.000 0.000 0.220 71 G C 0.100 175.005 174.900 0.009 0.000 1.136 71 G CA 2.185 47.285 45.100 -0.000 0.000 0.759 71 G HN 0.676 nan 8.290 nan 0.000 0.562 72 P HA -0.080 nan 4.420 nan 0.000 0.215 72 P C 2.448 179.780 177.300 0.053 0.000 1.157 72 P CA 2.221 65.326 63.100 0.009 0.000 0.863 72 P CB -0.171 31.527 31.700 -0.002 0.000 0.787 73 S N -1.947 113.799 115.700 0.077 0.000 2.406 73 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 73 S C 1.933 176.679 174.600 0.242 0.000 1.020 73 S CA 1.652 59.971 58.200 0.198 0.000 0.965 73 S CB -1.969 61.288 63.200 0.096 0.000 0.798 73 S HN 0.073 nan 8.310 nan 0.000 0.488 74 T N 3.132 117.758 114.554 0.120 0.000 2.720 74 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 74 T C 2.323 177.017 174.700 -0.010 0.000 1.037 74 T CA 1.890 64.027 62.100 0.061 0.000 1.144 74 T CB -0.741 68.131 68.868 0.007 0.000 0.864 74 T HN 0.793 nan 8.240 nan 0.000 0.444 75 S N 1.145 116.847 115.700 0.004 0.000 2.402 75 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 75 S C 2.077 176.674 174.600 -0.005 0.000 1.021 75 S CA 0.719 58.923 58.200 0.007 0.000 0.974 75 S CB -0.706 62.592 63.200 0.163 0.000 0.800 75 S HN 0.514 nan 8.310 nan 0.000 0.484 76 I N 2.106 122.659 120.570 -0.028 0.000 2.202 76 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 76 I C 3.115 179.089 176.117 -0.239 0.000 1.091 76 I CA 1.090 62.306 61.300 -0.140 0.000 1.368 76 I CB -0.683 37.157 38.000 -0.267 0.000 1.058 76 I HN 0.431 nan 8.210 nan 0.000 0.410 77 A N 0.475 123.131 122.820 -0.273 0.000 1.877 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 77 A C 2.414 179.938 177.584 -0.101 0.000 1.186 77 A CA 1.760 53.637 52.037 -0.266 0.000 0.620 77 A CB -0.954 18.004 19.000 -0.070 0.000 0.822 77 A HN 0.237 nan 8.150 nan 0.000 0.443 78 V N 0.186 120.009 119.914 -0.151 0.000 2.358 78 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 78 V C 2.620 178.607 176.094 -0.178 0.000 1.047 78 V CA 2.403 64.505 62.300 -0.330 0.000 1.035 78 V CB -0.753 30.686 31.823 -0.641 0.000 0.658 78 V HN 0.753 nan 8.190 nan 0.000 0.452 79 E N 1.007 121.141 120.200 -0.110 0.000 2.058 79 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 79 E C 2.085 178.702 176.600 0.028 0.000 0.997 79 E CA 2.014 58.406 56.400 -0.014 0.000 0.801 79 E CB -0.310 29.415 29.700 0.041 0.000 0.746 79 E HN 0.673 nan 8.360 nan 0.000 0.450 80 E N -0.212 119.992 120.200 0.007 0.000 2.107 80 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 80 E C 2.251 178.884 176.600 0.055 0.000 0.982 80 E CA 0.866 57.281 56.400 0.026 0.000 0.809 80 E CB -0.101 29.594 29.700 -0.009 0.000 0.756 80 E HN 0.303 nan 8.360 nan 0.000 0.459 81 L N 0.579 121.859 121.223 0.094 0.000 2.083 81 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 81 L C 2.572 179.557 176.870 0.191 0.000 1.083 81 L CA 0.899 55.836 54.840 0.162 0.000 0.752 81 L CB -0.430 41.804 42.059 0.291 0.000 0.899 81 L HN 0.145 nan 8.230 nan 0.000 0.433 82 A N -0.342 122.631 122.820 0.255 0.000 1.902 82 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 82 A C 2.203 179.852 177.584 0.108 0.000 1.181 82 A CA 1.516 53.679 52.037 0.210 0.000 0.623 82 A CB -0.485 18.624 19.000 0.180 0.000 0.818 82 A HN 0.479 nan 8.150 nan 0.000 0.443 83 Q N -0.578 119.272 119.800 0.083 0.000 2.181 83 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 83 Q C 1.631 177.659 176.000 0.047 0.000 0.980 83 Q CA 1.235 57.073 55.803 0.058 0.000 0.862 83 Q CB -0.298 28.471 28.738 0.052 0.000 0.905 83 Q HN 0.669 nan 8.270 nan 0.000 0.429 84 L N -1.239 120.014 121.223 0.050 0.000 2.591 84 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 84 L C 1.108 177.992 176.870 0.023 0.000 1.133 84 L CA 0.490 55.350 54.840 0.033 0.000 0.880 84 L CB 0.251 42.328 42.059 0.031 0.000 1.033 84 L HN 0.439 nan 8.230 nan 0.000 0.450 85 G N -0.289 108.529 108.800 0.030 0.000 2.192 85 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 85 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 85 G C 0.210 175.101 174.900 -0.015 0.000 0.999 85 G CA -0.711 44.396 45.100 0.012 0.000 0.659 85 G HN 0.051 nan 8.290 nan 0.000 0.503 86 I N 1.210 121.761 120.570 -0.032 0.000 2.618 86 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 86 I C 1.352 177.386 176.117 -0.139 0.000 1.146 86 I CA 0.258 61.450 61.300 -0.179 0.000 1.425 86 I CB 1.015 38.801 38.000 -0.357 0.000 1.383 86 I HN 0.104 nan 8.210 nan 0.000 0.562 87 R N 2.982 123.369 120.500 -0.189 0.000 2.394 87 R HA 0.191 4.531 4.340 -0.000 0.000 0.220 87 R C -0.139 176.125 176.300 -0.059 0.000 0.887 87 R CA 0.244 56.321 56.100 -0.039 0.000 1.034 87 R CB 0.449 30.743 30.300 -0.010 0.000 1.179 87 R HN 0.524 nan 8.270 nan 0.000 0.561 88 T N 1.295 115.676 114.554 -0.288 0.000 2.841 88 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 88 T C -1.012 173.435 174.700 -0.422 0.000 0.991 88 T CA -0.283 61.705 62.100 -0.187 0.000 0.966 88 T CB 1.268 70.072 68.868 -0.107 0.000 0.962 88 T HN -0.163 nan 8.240 nan 0.000 0.438 89 F N 2.625 122.572 119.950 -0.005 0.000 2.507 89 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 89 F C -0.339 175.458 175.800 -0.006 0.000 1.136 89 F CA -1.032 56.964 58.000 -0.006 0.000 0.930 89 F CB 1.366 40.357 39.000 -0.015 0.000 1.166 89 F HN 0.224 nan 8.300 nan 0.000 0.436 90 L N 4.294 125.595 121.223 0.129 0.000 2.316 90 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 90 L C -0.029 176.891 176.870 0.083 0.000 1.006 90 L CA -0.705 54.184 54.840 0.081 0.000 0.836 90 L CB 1.711 43.789 42.059 0.032 0.000 1.221 90 L HN 0.591 nan 8.230 nan 0.000 0.418 91 R N 4.210 124.755 120.500 0.074 0.000 2.357 91 R HA 0.469 4.809 4.340 -0.000 0.000 0.296 91 R C -0.893 175.430 176.300 0.038 0.000 1.052 91 R CA -0.427 55.708 56.100 0.058 0.000 0.988 91 R CB 1.185 31.512 30.300 0.045 0.000 1.025 91 R HN 0.519 nan 8.270 nan 0.000 0.469 92 I N 4.564 125.154 120.570 0.033 0.000 2.418 92 I HA 0.540 4.710 4.170 -0.000 0.000 0.287 92 I C -0.754 175.376 176.117 0.021 0.000 1.008 92 I CA -0.058 61.256 61.300 0.023 0.000 1.104 92 I CB 1.108 39.117 38.000 0.016 0.000 1.264 92 I HN 0.891 nan 8.210 nan 0.000 0.438 93 G N 4.949 113.761 108.800 0.021 0.000 3.105 93 G HA2 0.727 4.687 3.960 -0.000 0.000 0.277 93 G HA3 0.727 4.687 3.960 -0.000 0.000 0.277 93 G C -1.022 173.891 174.900 0.021 0.000 1.375 93 G CA -0.377 44.735 45.100 0.020 0.000 0.962 93 G HN 0.605 nan 8.290 nan 0.000 0.541 94 T N -2.182 112.387 114.554 0.025 0.000 2.908 94 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 94 T C -0.280 174.444 174.700 0.040 0.000 1.034 94 T CA -0.275 61.843 62.100 0.029 0.000 1.010 94 T CB 1.746 70.632 68.868 0.029 0.000 1.068 94 T HN 1.290 nan 8.240 nan 0.000 0.481 95 T N -1.614 112.962 114.554 0.037 0.000 2.853 95 T HA 0.730 5.080 4.350 -0.000 0.000 0.311 95 T C -0.146 174.572 174.700 0.029 0.000 1.307 95 T CA -0.919 61.203 62.100 0.036 0.000 1.019 95 T CB 1.438 70.317 68.868 0.018 0.000 1.264 95 T HN 1.085 nan 8.240 nan 0.000 0.497 96 G N 0.232 109.051 108.800 0.032 0.000 2.335 96 G HA2 0.640 4.600 3.960 -0.000 0.000 0.314 96 G HA3 0.640 4.600 3.960 -0.000 0.000 0.314 96 G C 0.040 174.943 174.900 0.005 0.000 1.129 96 G CA -0.570 44.542 45.100 0.020 0.000 0.912 96 G HN 1.108 nan 8.290 nan 0.000 0.443 97 A N 2.188 124.988 122.820 -0.034 0.000 2.371 97 A HA 0.562 4.882 4.320 -0.000 0.000 0.257 97 A C 1.029 178.566 177.584 -0.078 0.000 1.089 97 A CA -0.461 51.523 52.037 -0.089 0.000 0.794 97 A CB 0.274 19.194 19.000 -0.134 0.000 1.029 97 A HN 1.289 nan 8.150 nan 0.000 0.488 98 I N -2.083 118.417 120.570 -0.117 0.000 4.147 98 I HA 0.262 4.432 4.170 -0.000 0.000 0.329 98 I C -0.259 175.806 176.117 -0.086 0.000 1.424 98 I CA -0.319 60.934 61.300 -0.079 0.000 1.127 98 I CB 0.228 38.168 38.000 -0.100 0.000 1.128 98 I HN 0.332 nan 8.210 nan 0.000 0.417 99 Q N 1.928 121.631 119.800 -0.162 0.000 2.282 99 Q HA 0.401 4.741 4.340 -0.000 0.000 0.260 99 Q C -1.980 173.896 176.000 -0.207 0.000 0.964 99 Q CA -1.936 53.761 55.803 -0.176 0.000 0.880 99 Q CB 1.991 30.538 28.738 -0.320 0.000 1.286 99 Q HN -0.032 nan 8.270 nan 0.000 0.445 100 P HA -0.165 nan 4.420 nan 0.000 0.218 100 P C 0.680 177.961 177.300 -0.033 0.000 1.148 100 P CA 1.547 64.632 63.100 -0.025 0.000 0.822 100 P CB 0.098 31.823 31.700 0.042 0.000 0.784 101 H N -2.661 116.372 119.070 -0.061 0.000 2.551 101 H HA 0.217 4.773 4.556 -0.000 0.000 0.266 101 H C 0.587 175.860 175.328 -0.093 0.000 0.977 101 H CA -0.163 55.854 56.048 -0.052 0.000 1.163 101 H CB -0.845 28.896 29.762 -0.035 0.000 1.381 101 H HN 0.060 nan 8.280 nan 0.000 0.581 102 I N 2.638 122.868 120.570 -0.566 0.000 2.304 102 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 102 I C -0.358 175.647 176.117 -0.186 0.000 1.018 102 I CA -0.602 60.404 61.300 -0.491 0.000 1.260 102 I CB 0.719 38.310 38.000 -0.682 0.000 1.390 102 I HN 0.299 nan 8.210 nan 0.000 0.475 103 N N 5.187 123.855 118.700 -0.053 0.000 2.492 103 N HA 0.291 5.031 4.740 -0.000 0.000 0.289 103 N C -0.403 175.093 175.510 -0.022 0.000 1.133 103 N CA -0.574 52.462 53.050 -0.024 0.000 0.961 103 N CB 1.973 40.465 38.487 0.009 0.000 1.186 103 N HN 0.165 nan 8.380 nan 0.000 0.493 104 V N 1.028 120.929 119.914 -0.021 0.000 2.644 104 V HA 0.158 4.278 4.120 -0.000 0.000 0.305 104 V C 1.567 177.648 176.094 -0.022 0.000 1.053 104 V CA 1.607 63.897 62.300 -0.017 0.000 1.186 104 V CB 0.125 31.943 31.823 -0.009 0.000 0.895 104 V HN 1.060 nan 8.190 nan 0.000 0.490 105 G N 3.671 112.453 108.800 -0.030 0.000 2.258 105 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 105 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 105 G C 0.010 174.853 174.900 -0.096 0.000 1.006 105 G CA 0.071 45.133 45.100 -0.064 0.000 0.620 105 G HN 0.678 nan 8.290 nan 0.000 0.511 106 D N 0.361 120.737 120.400 -0.040 0.000 2.361 106 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 106 D C 0.893 177.191 176.300 -0.003 0.000 1.200 106 D CA 0.813 54.809 54.000 -0.006 0.000 0.915 106 D CB 1.566 42.446 40.800 0.134 0.000 1.170 106 D HN 1.062 nan 8.370 nan 0.000 0.444 107 V N -1.170 118.749 119.914 0.008 0.000 2.495 107 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 107 V C -0.602 175.525 176.094 0.055 0.000 1.031 107 V CA -0.865 61.448 62.300 0.021 0.000 0.871 107 V CB 1.268 33.102 31.823 0.017 0.000 0.988 107 V HN 0.315 nan 8.190 nan 0.000 0.432 108 L N 5.143 126.397 121.223 0.050 0.000 2.313 108 L HA 0.693 5.033 4.340 -0.000 0.000 0.283 108 L C -0.582 176.308 176.870 0.033 0.000 1.013 108 L CA -0.860 54.015 54.840 0.058 0.000 0.816 108 L CB 1.975 44.054 42.059 0.034 0.000 1.236 108 L HN 0.504 nan 8.230 nan 0.000 0.419 109 V N 1.763 121.697 119.914 0.033 0.000 2.398 109 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 109 V C 0.248 176.351 176.094 0.016 0.000 1.026 109 V CA -0.381 61.929 62.300 0.017 0.000 0.868 109 V CB 1.779 33.605 31.823 0.006 0.000 0.982 109 V HN 0.745 nan 8.190 nan 0.000 0.443 110 T N 3.286 117.845 114.554 0.009 0.000 2.744 110 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 110 T C 1.309 176.015 174.700 0.009 0.000 0.957 110 T CA 0.167 62.269 62.100 0.004 0.000 1.002 110 T CB 1.294 70.159 68.868 -0.004 0.000 0.919 110 T HN 0.966 nan 8.240 nan 0.000 0.468 111 T N 0.789 115.351 114.554 0.014 0.000 2.937 111 T HA 0.448 4.798 4.350 -0.000 0.000 0.260 111 T C 0.745 175.458 174.700 0.021 0.000 1.051 111 T CA 0.339 62.454 62.100 0.025 0.000 1.141 111 T CB 0.137 69.026 68.868 0.035 0.000 0.879 111 T HN 0.755 nan 8.240 nan 0.000 0.459 112 A N -0.132 122.691 122.820 0.005 0.000 2.601 112 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 112 A C -1.020 176.549 177.584 -0.025 0.000 1.075 112 A CA -0.839 51.197 52.037 -0.002 0.000 0.671 112 A CB 1.330 20.328 19.000 -0.003 0.000 1.277 112 A HN 0.222 nan 8.150 nan 0.000 0.417 113 S N -0.451 115.231 115.700 -0.029 0.000 2.536 113 S HA 0.607 5.077 4.470 -0.000 0.000 0.298 113 S C -0.460 174.088 174.600 -0.085 0.000 1.083 113 S CA -0.544 57.618 58.200 -0.063 0.000 0.995 113 S CB 1.725 64.897 63.200 -0.047 0.000 1.058 113 S HN 0.899 nan 8.310 nan 0.000 0.488 114 V N 3.074 122.884 119.914 -0.173 0.000 2.470 114 V HA 0.201 4.321 4.120 -0.000 0.000 0.276 114 V C 0.548 176.557 176.094 -0.142 0.000 1.040 114 V CA -0.043 62.116 62.300 -0.234 0.000 1.008 114 V CB -0.032 31.440 31.823 -0.585 0.000 0.990 114 V HN 0.690 nan 8.190 nan 0.000 0.477 115 R N 5.326 125.799 120.500 -0.045 0.000 2.891 115 R HA 0.318 4.658 4.340 -0.000 0.000 0.248 115 R C 0.020 176.363 176.300 0.072 0.000 1.439 115 R CA -0.127 55.988 56.100 0.024 0.000 1.288 115 R CB 0.046 30.385 30.300 0.065 0.000 1.212 115 R HN 0.669 nan 8.270 nan 0.000 0.605 116 L N 2.461 123.729 121.223 0.075 0.000 2.851 116 L HA 0.138 4.478 4.340 -0.000 0.000 0.237 116 L C 0.150 177.111 176.870 0.152 0.000 1.257 116 L CA -0.223 54.731 54.840 0.190 0.000 1.061 116 L CB -0.636 41.569 42.059 0.242 0.000 1.372 116 L HN 0.515 nan 8.230 nan 0.000 0.493 117 D N -1.555 118.908 120.400 0.105 0.000 2.450 117 D HA 0.288 4.928 4.640 -0.000 0.000 0.238 117 D C 0.735 177.079 176.300 0.073 0.000 1.020 117 D CA -0.468 53.575 54.000 0.071 0.000 1.010 117 D CB 1.967 42.792 40.800 0.041 0.000 1.342 117 D HN -0.062 nan 8.370 nan 0.000 0.530 118 G N -0.789 108.034 108.800 0.038 0.000 2.608 118 G HA2 0.187 4.147 3.960 -0.000 0.000 0.210 118 G HA3 0.187 4.147 3.960 -0.000 0.000 0.210 118 G C 1.289 176.153 174.900 -0.059 0.000 1.139 118 G CA 0.595 45.710 45.100 0.024 0.000 0.812 118 G HN 0.615 nan 8.290 nan 0.000 0.529 119 A N 1.694 124.448 122.820 -0.109 0.000 1.969 119 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 119 A C 2.680 180.321 177.584 0.095 0.000 1.169 119 A CA 2.279 54.208 52.037 -0.181 0.000 0.635 119 A CB -0.649 18.316 19.000 -0.060 0.000 0.810 119 A HN 0.665 nan 8.150 nan 0.000 0.445 120 S N 0.369 116.151 115.700 0.136 0.000 2.400 120 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 120 S C 1.748 176.494 174.600 0.243 0.000 1.025 120 S CA 1.493 59.820 58.200 0.211 0.000 0.993 120 S CB -0.799 62.473 63.200 0.120 0.000 0.808 120 S HN 0.459 nan 8.310 nan 0.000 0.478 121 L N 0.792 122.133 121.223 0.196 0.000 2.353 121 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 121 L C 2.420 179.404 176.870 0.190 0.000 1.133 121 L CA 1.230 56.182 54.840 0.187 0.000 0.798 121 L CB -0.758 41.412 42.059 0.186 0.000 0.922 121 L HN 0.509 nan 8.230 nan 0.000 0.445 122 H N -1.829 117.201 119.070 -0.067 0.000 2.551 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.266 122 H C 1.378 176.378 175.328 -0.548 0.000 0.977 122 H CA 0.543 56.407 56.048 -0.307 0.000 1.163 122 H CB 0.376 29.890 29.762 -0.414 0.000 1.381 122 H HN 0.345 nan 8.280 nan 0.000 0.581 123 F N -0.224 119.750 119.950 0.041 0.000 2.637 123 F HA 0.424 4.951 4.527 -0.000 0.000 0.284 123 F C 0.870 176.588 175.800 -0.136 0.000 1.105 123 F CA 0.019 57.984 58.000 -0.058 0.000 1.356 123 F CB 1.030 39.978 39.000 -0.087 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.259 123.108 122.820 0.048 0.000 2.589 124 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 124 A C -2.805 174.803 177.584 0.040 0.000 1.062 124 A CA -1.399 50.597 52.037 -0.068 0.000 0.686 124 A CB 0.590 19.367 19.000 -0.371 0.000 1.282 124 A HN -0.183 nan 8.150 nan 0.000 0.404 125 P HA 0.136 nan 4.420 nan 0.000 0.271 125 P C 0.883 178.265 177.300 0.138 0.000 1.233 125 P CA -0.302 62.851 63.100 0.089 0.000 0.789 125 P CB 0.651 32.399 31.700 0.080 0.000 0.951 126 L N 1.632 122.925 121.223 0.116 0.000 2.127 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 126 L C 2.255 179.206 176.870 0.135 0.000 1.089 126 L CA 1.840 56.754 54.840 0.124 0.000 0.757 126 L CB -1.270 40.849 42.059 0.100 0.000 0.899 126 L HN 0.455 nan 8.230 nan 0.000 0.434 127 E N -0.964 119.313 120.200 0.128 0.000 2.265 127 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 127 E C 0.777 177.451 176.600 0.123 0.000 0.996 127 E CA 0.249 56.713 56.400 0.107 0.000 0.832 127 E CB -0.809 28.943 29.700 0.086 0.000 0.756 127 E HN 0.411 nan 8.360 nan 0.000 0.491 128 F N 4.194 124.167 119.950 0.039 0.000 2.443 128 F HA 0.225 4.752 4.527 -0.000 0.000 0.353 128 F C -2.021 173.798 175.800 0.033 0.000 1.101 128 F CA -2.641 55.381 58.000 0.037 0.000 1.226 128 F CB 0.717 39.744 39.000 0.045 0.000 1.140 128 F HN -0.164 nan 8.300 nan 0.000 0.557 129 P HA 0.177 nan 4.420 nan 0.000 0.280 129 P C -1.309 176.036 177.300 0.076 0.000 1.244 129 P CA -0.437 62.606 63.100 -0.094 0.000 0.784 129 P CB 1.324 32.900 31.700 -0.206 0.000 0.913 130 A N 3.925 126.803 122.820 0.098 0.000 3.037 130 A HA 0.268 4.588 4.320 -0.000 0.000 0.272 130 A C 0.245 177.863 177.584 0.057 0.000 1.723 130 A CA -0.343 51.757 52.037 0.106 0.000 1.413 130 A CB -0.923 18.115 19.000 0.063 0.000 1.112 130 A HN 0.464 nan 8.150 nan 0.000 0.606 131 V N 1.847 121.799 119.914 0.063 0.000 2.472 131 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 131 V C 0.609 176.738 176.094 0.058 0.000 1.037 131 V CA -0.241 62.081 62.300 0.037 0.000 0.908 131 V CB 1.363 33.187 31.823 0.002 0.000 0.985 131 V HN 0.900 nan 8.190 nan 0.000 0.454 132 A N 4.321 127.172 122.820 0.051 0.000 2.351 132 A HA 0.384 4.704 4.320 -0.000 0.000 0.257 132 A C 0.089 177.722 177.584 0.081 0.000 1.087 132 A CA -0.215 51.856 52.037 0.056 0.000 0.798 132 A CB 0.149 19.173 19.000 0.040 0.000 1.033 132 A HN 1.039 nan 8.150 nan 0.000 0.488 133 D N 0.380 120.830 120.400 0.083 0.000 2.455 133 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 133 D C 0.678 177.052 176.300 0.122 0.000 1.138 133 D CA 0.222 54.286 54.000 0.107 0.000 0.877 133 D CB 0.121 40.974 40.800 0.089 0.000 1.187 133 D HN 0.415 nan 8.370 nan 0.000 0.451 134 F N 2.828 122.789 119.950 0.019 0.000 2.146 134 F HA -0.087 4.440 4.527 0.000 0.000 0.298 134 F C 1.851 177.658 175.800 0.013 0.000 1.096 134 F CA 1.284 59.292 58.000 0.013 0.000 1.275 134 F CB 0.147 39.152 39.000 0.009 0.000 1.008 134 F HN 0.527 nan 8.300 nan 0.000 0.480 135 E N -0.473 119.723 120.200 -0.008 0.000 2.077 135 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 135 E C 2.332 178.855 176.600 -0.128 0.000 0.989 135 E CA 1.507 57.846 56.400 -0.100 0.000 0.800 135 E CB -0.454 29.258 29.700 0.021 0.000 0.746 135 E HN 0.456 nan 8.360 nan 0.000 0.452 136 C N 0.360 119.623 119.300 -0.061 0.000 2.453 136 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 136 C C 2.879 177.822 174.990 -0.079 0.000 1.262 136 C CA 1.024 60.014 59.018 -0.047 0.000 1.718 136 C CB -0.896 26.845 27.740 0.002 0.000 2.031 136 C HN 0.500 nan 8.230 nan 0.000 0.480 137 T N 0.673 115.166 114.554 -0.102 0.000 2.746 137 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 137 T C 1.795 176.390 174.700 -0.175 0.000 1.039 137 T CA 2.186 64.219 62.100 -0.111 0.000 1.142 137 T CB -0.504 68.311 68.868 -0.088 0.000 0.866 137 T HN 0.597 nan 8.240 nan 0.000 0.444 138 T N 1.975 116.340 114.554 -0.315 0.000 2.708 138 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 138 T C 2.414 177.012 174.700 -0.170 0.000 1.037 138 T CA 1.177 63.087 62.100 -0.316 0.000 1.146 138 T CB -0.577 67.993 68.868 -0.497 0.000 0.865 138 T HN 0.437 nan 8.240 nan 0.000 0.435 139 A N 1.202 123.939 122.820 -0.138 0.000 1.908 139 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 139 A C 2.310 179.857 177.584 -0.061 0.000 1.181 139 A CA 1.300 53.288 52.037 -0.082 0.000 0.627 139 A CB -0.889 18.073 19.000 -0.063 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.445 140 L N -0.726 120.462 121.223 -0.058 0.000 2.046 140 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 140 L C 2.532 179.380 176.870 -0.036 0.000 1.077 140 L CA 1.098 55.916 54.840 -0.037 0.000 0.747 140 L CB -0.534 41.508 42.059 -0.027 0.000 0.896 140 L HN 0.248 nan 8.230 nan 0.000 0.432 141 V N -0.234 119.649 119.914 -0.051 0.000 2.358 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 141 V C 2.351 178.421 176.094 -0.040 0.000 1.047 141 V CA 1.762 64.035 62.300 -0.044 0.000 1.035 141 V CB -0.449 31.341 31.823 -0.054 0.000 0.658 141 V HN 0.457 nan 8.190 nan 0.000 0.452 142 E N 0.359 120.530 120.200 -0.049 0.000 2.072 142 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 142 E C 2.333 178.916 176.600 -0.028 0.000 0.985 142 E CA 1.224 57.601 56.400 -0.038 0.000 0.801 142 E CB -0.336 29.337 29.700 -0.045 0.000 0.750 142 E HN 0.593 nan 8.360 nan 0.000 0.452 143 A N 1.650 124.453 122.820 -0.028 0.000 1.902 143 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 143 A C 2.413 179.991 177.584 -0.010 0.000 1.181 143 A CA 1.682 53.706 52.037 -0.021 0.000 0.623 143 A CB -0.654 18.334 19.000 -0.022 0.000 0.818 143 A HN 0.291 nan 8.150 nan 0.000 0.443 144 A N -0.032 122.785 122.820 -0.005 0.000 1.877 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 144 A C 2.086 179.675 177.584 0.009 0.000 1.186 144 A CA 1.843 53.887 52.037 0.011 0.000 0.620 144 A CB -0.380 18.622 19.000 0.003 0.000 0.822 144 A HN 0.388 nan 8.150 nan 0.000 0.443 145 K N -0.008 120.387 120.400 -0.008 0.000 2.097 145 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 145 K C 2.323 178.920 176.600 -0.004 0.000 1.049 145 K CA 1.348 57.630 56.287 -0.009 0.000 0.933 145 K CB -0.895 31.595 32.500 -0.016 0.000 0.717 145 K HN 0.455 nan 8.250 nan 0.000 0.442 146 S N 1.655 117.350 115.700 -0.008 0.000 2.370 146 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 146 S C 1.895 176.490 174.600 -0.009 0.000 1.033 146 S CA 1.438 59.632 58.200 -0.011 0.000 1.011 146 S CB -0.198 62.992 63.200 -0.017 0.000 0.852 146 S HN 0.461 nan 8.310 nan 0.000 0.457 147 I N -1.982 118.585 120.570 -0.005 0.000 3.793 147 I HA 0.405 4.575 4.170 -0.000 0.000 0.315 147 I C 1.110 177.249 176.117 0.037 0.000 1.275 147 I CA 0.593 61.887 61.300 -0.009 0.000 1.214 147 I CB -0.392 37.575 38.000 -0.055 0.000 1.018 147 I HN 0.387 nan 8.210 nan 0.000 0.439 148 G N 1.829 110.654 108.800 0.041 0.000 2.198 148 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 148 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 148 G C 0.339 175.283 174.900 0.073 0.000 1.042 148 G CA 0.099 45.225 45.100 0.043 0.000 0.791 148 G HN 0.957 nan 8.290 nan 0.000 0.502 149 A N -0.285 122.600 122.820 0.109 0.000 2.386 149 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 149 A C 0.930 178.485 177.584 -0.048 0.000 1.082 149 A CA 0.815 52.889 52.037 0.062 0.000 0.789 149 A CB 0.399 19.466 19.000 0.112 0.000 1.025 149 A HN 0.865 nan 8.150 nan 0.000 0.490 150 T N 2.742 117.232 114.554 -0.107 0.000 2.738 150 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 150 T C 0.065 174.648 174.700 -0.196 0.000 0.913 150 T CA 0.580 62.597 62.100 -0.139 0.000 1.103 150 T CB -0.269 68.538 68.868 -0.101 0.000 0.880 150 T HN 0.622 nan 8.240 nan 0.000 0.526 151 T N 4.821 119.211 114.554 -0.273 0.000 2.829 151 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 151 T C -0.524 173.924 174.700 -0.419 0.000 0.999 151 T CA -0.795 61.166 62.100 -0.231 0.000 0.983 151 T CB 0.948 69.753 68.868 -0.106 0.000 0.968 151 T HN 0.535 nan 8.240 nan 0.000 0.446 152 H N 0.758 119.832 119.070 0.007 0.000 2.637 152 H HA 0.588 5.144 4.556 -0.000 0.000 0.363 152 H C -1.090 174.246 175.328 0.013 0.000 1.131 152 H CA -0.604 55.458 56.048 0.023 0.000 1.183 152 H CB 2.015 31.796 29.762 0.031 0.000 1.637 152 H HN 0.273 nan 8.280 nan 0.000 0.531 153 V N 1.973 121.963 119.914 0.128 0.000 2.487 153 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 153 V C 0.448 176.583 176.094 0.067 0.000 1.028 153 V CA -0.202 62.140 62.300 0.070 0.000 0.860 153 V CB 1.384 33.231 31.823 0.040 0.000 0.991 153 V HN 1.108 nan 8.190 nan 0.000 0.427 154 G N 3.251 112.078 108.800 0.045 0.000 2.360 154 G HA2 0.393 4.353 3.960 -0.000 0.000 0.276 154 G HA3 0.393 4.353 3.960 -0.000 0.000 0.276 154 G C -1.470 173.433 174.900 0.005 0.000 1.256 154 G CA -0.402 44.717 45.100 0.031 0.000 0.890 154 G HN 0.500 nan 8.290 nan 0.000 0.486 155 V N 0.690 120.599 119.914 -0.010 0.000 2.567 155 V HA 0.666 4.786 4.120 -0.000 0.000 0.289 155 V C 0.296 176.342 176.094 -0.080 0.000 1.049 155 V CA -0.042 62.233 62.300 -0.041 0.000 0.969 155 V CB 1.396 33.194 31.823 -0.040 0.000 0.995 155 V HN 0.784 nan 8.190 nan 0.000 0.471 156 T N 3.308 117.800 114.554 -0.104 0.000 2.863 156 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 156 T C -0.183 174.392 174.700 -0.209 0.000 1.009 156 T CA -0.296 61.721 62.100 -0.137 0.000 0.989 156 T CB 1.659 70.479 68.868 -0.081 0.000 1.004 156 T HN 0.910 nan 8.240 nan 0.000 0.455 157 A N 2.159 124.799 122.820 -0.301 0.000 2.276 157 A HA 0.637 4.957 4.320 -0.000 0.000 0.300 157 A C 0.311 177.831 177.584 -0.107 0.000 1.235 157 A CA -0.450 51.368 52.037 -0.364 0.000 0.867 157 A CB 0.430 19.024 19.000 -0.676 0.000 1.137 157 A HN 0.626 nan 8.150 nan 0.000 0.527 158 S N 2.062 117.711 115.700 -0.085 0.000 2.498 158 S HA 0.523 4.993 4.470 -0.000 0.000 0.324 158 S C -0.142 174.466 174.600 0.014 0.000 1.071 158 S CA -0.329 57.863 58.200 -0.013 0.000 1.113 158 S CB 0.384 63.571 63.200 -0.022 0.000 0.976 158 S HN 0.950 nan 8.310 nan 0.000 0.462 159 S N 3.303 119.014 115.700 0.019 0.000 2.472 159 S HA 0.358 4.828 4.470 -0.000 0.000 0.303 159 S C 0.371 174.953 174.600 -0.029 0.000 1.099 159 S CA -0.634 57.557 58.200 -0.015 0.000 1.077 159 S CB 1.173 64.303 63.200 -0.116 0.000 1.031 159 S HN 0.710 nan 8.310 nan 0.000 0.487 160 D N 2.476 122.865 120.400 -0.018 0.000 2.378 160 D HA 0.146 4.786 4.640 -0.000 0.000 0.227 160 D C 0.079 176.362 176.300 -0.029 0.000 1.012 160 D CA 0.913 54.907 54.000 -0.010 0.000 0.905 160 D CB 0.262 41.071 40.800 0.015 0.000 0.895 160 D HN 0.484 nan 8.370 nan 0.000 0.532 161 T N -1.085 113.418 114.554 -0.085 0.000 2.906 161 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 161 T C 0.314 174.947 174.700 -0.112 0.000 1.061 161 T CA -0.704 61.356 62.100 -0.066 0.000 1.000 161 T CB 1.737 70.550 68.868 -0.091 0.000 1.103 161 T HN -0.174 nan 8.240 nan 0.000 0.486 162 F N 0.522 120.335 119.950 -0.228 0.000 2.335 162 F HA 0.159 4.686 4.527 0.000 0.000 0.296 162 F C 0.937 176.397 175.800 -0.566 0.000 1.091 162 F CA 1.075 58.821 58.000 -0.423 0.000 1.399 162 F CB 0.042 38.729 39.000 -0.521 0.000 1.067 162 F HN 0.667 nan 8.300 nan 0.000 0.520 163 Y N 0.662 120.914 120.300 -0.079 0.000 2.414 163 Y HA 0.138 4.688 4.550 -0.000 0.000 0.248 163 Y C -0.432 175.291 175.900 -0.296 0.000 1.054 163 Y CA 0.429 58.436 58.100 -0.155 0.000 1.156 163 Y CB -1.930 36.525 38.460 -0.009 0.000 1.051 163 Y HN -0.229 nan 8.280 nan 0.000 0.485 164 P HA -0.073 nan 4.420 nan 0.000 0.219 164 P C 1.432 178.454 177.300 -0.463 0.000 1.150 164 P CA 2.075 65.033 63.100 -0.237 0.000 0.814 164 P CB -0.188 31.430 31.700 -0.135 0.000 0.787 165 G N 0.115 108.537 108.800 -0.629 0.000 2.509 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 165 G C 1.330 175.816 174.900 -0.690 0.000 1.124 165 G CA 0.273 44.765 45.100 -1.013 0.000 0.776 165 G HN 0.376 nan 8.290 nan 0.000 0.547 166 Q N -0.536 118.827 119.800 -0.728 0.000 2.188 166 Q HA 0.209 4.549 4.340 -0.000 0.000 0.212 166 Q C 0.003 175.664 176.000 -0.564 0.000 0.846 166 Q CA -0.285 54.834 55.803 -1.140 0.000 0.989 166 Q CB 0.501 28.445 28.738 -1.324 0.000 1.114 166 Q HN 0.566 nan 8.270 nan 0.000 0.488 167 E N 1.743 121.741 120.200 -0.337 0.000 2.269 167 E HA -0.234 4.116 4.350 -0.000 0.000 0.223 167 E C -0.878 175.546 176.600 -0.294 0.000 1.244 167 E CA 0.161 56.409 56.400 -0.253 0.000 0.713 167 E CB -0.337 29.363 29.700 0.000 0.000 1.178 167 E HN 0.345 nan 8.360 nan 0.000 0.370 168 R N -0.027 120.287 120.500 -0.311 0.000 2.308 168 R HA 0.191 4.531 4.340 -0.000 0.000 0.305 168 R C 0.276 176.445 176.300 -0.218 0.000 1.053 168 R CA -0.082 55.927 56.100 -0.152 0.000 0.957 168 R CB 0.475 30.746 30.300 -0.048 0.000 1.022 168 R HN 0.212 nan 8.270 nan 0.000 0.461 169 Y N 0.027 120.360 120.300 0.054 0.000 2.445 169 Y HA 0.003 4.553 4.550 -0.000 0.000 0.247 169 Y C 0.576 176.503 175.900 0.045 0.000 1.129 169 Y CA -0.359 57.768 58.100 0.045 0.000 1.251 169 Y CB 0.575 39.052 38.460 0.028 0.000 1.176 169 Y HN 0.546 nan 8.280 nan 0.000 0.522 170 D N 1.618 122.132 120.400 0.190 0.000 2.600 170 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 170 D C 0.146 176.507 176.300 0.101 0.000 1.119 170 D CA 0.331 54.414 54.000 0.139 0.000 1.051 170 D CB -0.240 40.647 40.800 0.146 0.000 1.106 170 D HN 0.247 nan 8.370 nan 0.000 0.491 171 T N -3.366 111.219 114.554 0.050 0.000 2.812 171 T HA 0.187 4.537 4.350 -0.000 0.000 0.294 171 T C 0.743 175.449 174.700 0.010 0.000 1.159 171 T CA -0.970 61.111 62.100 -0.031 0.000 1.008 171 T CB 1.045 69.874 68.868 -0.064 0.000 1.289 171 T HN 0.112 nan 8.240 nan 0.000 0.514 172 Y N 1.570 121.803 120.300 -0.112 0.000 2.114 172 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 172 Y C 2.724 178.605 175.900 -0.032 0.000 1.165 172 Y CA 2.773 60.831 58.100 -0.069 0.000 1.148 172 Y CB -0.206 38.203 38.460 -0.085 0.000 0.972 172 Y HN 0.765 nan 8.280 nan 0.000 0.504 173 S N -1.231 114.402 115.700 -0.112 0.000 2.458 173 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 173 S C 1.829 176.382 174.600 -0.078 0.000 1.019 173 S CA 0.551 58.654 58.200 -0.162 0.000 0.937 173 S CB -0.259 62.934 63.200 -0.012 0.000 0.788 173 S HN 0.953 nan 8.310 nan 0.000 0.511 174 G N 2.322 111.117 108.800 -0.008 0.000 2.168 174 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 174 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 174 G C 0.076 175.084 174.900 0.179 0.000 0.977 174 G CA 0.553 45.700 45.100 0.078 0.000 0.659 174 G HN 0.988 nan 8.290 nan 0.000 0.533 175 R N -1.580 118.992 120.500 0.121 0.000 2.912 175 R HA 0.854 5.194 4.340 -0.000 0.000 0.262 175 R C -1.321 175.018 176.300 0.065 0.000 1.057 175 R CA -0.962 55.241 56.100 0.171 0.000 0.981 175 R CB 2.055 32.423 30.300 0.114 0.000 1.201 175 R HN 0.295 nan 8.270 nan 0.000 0.484 176 V N 1.457 121.429 119.914 0.097 0.000 2.638 176 V HA 0.210 4.330 4.120 -0.000 0.000 0.306 176 V C -0.040 176.127 176.094 0.121 0.000 1.052 176 V CA -1.012 61.295 62.300 0.012 0.000 0.885 176 V CB 1.925 33.641 31.823 -0.178 0.000 0.999 176 V HN 0.646 nan 8.190 nan 0.000 0.424 177 V N 5.911 125.914 119.914 0.148 0.000 2.901 177 V HA 0.066 4.186 4.120 -0.000 0.000 0.307 177 V C 1.852 178.055 176.094 0.182 0.000 1.084 177 V CA 0.815 63.218 62.300 0.171 0.000 1.184 177 V CB 0.953 32.901 31.823 0.209 0.000 0.941 177 V HN 0.983 nan 8.190 nan 0.000 0.493 178 R N 3.093 123.672 120.500 0.131 0.000 2.113 178 R HA -0.273 4.067 4.340 -0.000 0.000 0.244 178 R C 2.004 178.345 176.300 0.068 0.000 1.142 178 R CA 2.798 58.954 56.100 0.093 0.000 0.953 178 R CB -0.678 29.664 30.300 0.070 0.000 0.860 178 R HN 1.010 nan 8.270 nan 0.000 0.438 179 H N -0.896 118.145 119.070 -0.048 0.000 2.390 179 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 179 H C 1.227 176.344 175.328 -0.352 0.000 1.106 179 H CA 2.388 58.302 56.048 -0.224 0.000 1.297 179 H CB -0.192 29.376 29.762 -0.323 0.000 1.375 179 H HN 0.288 nan 8.280 nan 0.000 0.509 180 F N -0.141 119.832 119.950 0.038 0.000 2.749 180 F HA 0.162 4.689 4.527 0.000 0.000 0.300 180 F C 0.750 176.537 175.800 -0.022 0.000 1.103 180 F CA -0.314 57.681 58.000 -0.009 0.000 1.342 180 F CB 0.351 39.385 39.000 0.057 0.000 1.098 180 F HN -0.173 nan 8.300 nan 0.000 0.586 181 K N 0.878 121.350 120.400 0.121 0.000 2.416 181 K HA 0.202 4.522 4.320 -0.000 0.000 0.283 181 K C 1.150 177.771 176.600 0.035 0.000 1.037 181 K CA 0.758 57.119 56.287 0.123 0.000 0.995 181 K CB 0.264 32.833 32.500 0.115 0.000 0.938 181 K HN 0.369 nan 8.250 nan 0.000 0.475 182 G N 1.783 110.620 108.800 0.063 0.000 2.184 182 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 182 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 182 G C 1.083 175.914 174.900 -0.114 0.000 0.975 182 G CA 1.005 46.094 45.100 -0.018 0.000 0.642 182 G HN 0.608 nan 8.290 nan 0.000 0.536 183 S N -0.487 115.148 115.700 -0.108 0.000 2.368 183 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 183 S C 2.280 176.672 174.600 -0.347 0.000 1.029 183 S CA 1.727 59.731 58.200 -0.326 0.000 0.988 183 S CB -0.314 62.857 63.200 -0.049 0.000 0.838 183 S HN 0.698 nan 8.310 nan 0.000 0.462 184 M N 1.604 121.236 119.600 0.053 0.000 2.117 184 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 184 M C 2.392 178.719 176.300 0.044 0.000 1.065 184 M CA 2.153 57.575 55.300 0.204 0.000 1.114 184 M CB -0.270 32.507 32.600 0.295 0.000 1.361 184 M HN 0.550 nan 8.290 nan 0.000 0.408 185 E N -0.145 120.045 120.200 -0.016 0.000 2.106 185 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 185 E C 1.770 178.314 176.600 -0.093 0.000 0.984 185 E CA 1.603 57.983 56.400 -0.033 0.000 0.806 185 E CB -0.032 29.652 29.700 -0.028 0.000 0.750 185 E HN 0.611 nan 8.360 nan 0.000 0.458 186 E N 0.030 120.091 120.200 -0.232 0.000 2.051 186 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 186 E C 1.627 178.112 176.600 -0.192 0.000 0.991 186 E CA 1.998 58.209 56.400 -0.315 0.000 0.799 186 E CB -0.369 28.985 29.700 -0.577 0.000 0.748 186 E HN 0.439 nan 8.360 nan 0.000 0.449 187 W N 0.684 121.974 121.300 -0.018 0.000 2.363 187 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 187 W C 2.538 179.018 176.519 -0.066 0.000 1.212 187 W CA 0.564 57.877 57.345 -0.055 0.000 1.260 187 W CB -0.231 29.160 29.460 -0.115 0.000 1.131 187 W HN 0.162 nan 8.180 nan 0.000 0.530 188 Q N 0.571 120.451 119.800 0.133 0.000 2.061 188 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 188 Q C 2.527 178.560 176.000 0.055 0.000 0.984 188 Q CA 1.876 57.718 55.803 0.065 0.000 0.846 188 Q CB -0.700 28.061 28.738 0.037 0.000 0.902 188 Q HN 0.338 nan 8.270 nan 0.000 0.421 189 A N 0.653 123.493 122.820 0.034 0.000 1.972 189 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 189 A C 1.856 179.465 177.584 0.041 0.000 1.169 189 A CA 1.294 53.344 52.037 0.022 0.000 0.635 189 A CB -0.398 18.599 19.000 -0.006 0.000 0.810 189 A HN 0.321 nan 8.150 nan 0.000 0.446 190 M N -1.121 118.524 119.600 0.075 0.000 2.563 190 M HA 0.185 4.665 4.480 -0.000 0.000 0.231 190 M C 1.287 177.636 176.300 0.082 0.000 1.136 190 M CA 0.689 56.044 55.300 0.093 0.000 1.026 190 M CB 0.151 32.850 32.600 0.164 0.000 1.597 190 M HN 0.599 nan 8.290 nan 0.000 0.495 191 G N 0.683 109.525 108.800 0.070 0.000 2.143 191 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 191 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 191 G C 0.110 175.035 174.900 0.042 0.000 0.981 191 G CA -0.166 44.969 45.100 0.058 0.000 0.665 191 G HN 0.331 nan 8.290 nan 0.000 0.528 192 V N 1.530 121.467 119.914 0.039 0.000 2.673 192 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 192 V C 1.857 177.906 176.094 -0.075 0.000 1.046 192 V CA 1.198 63.479 62.300 -0.032 0.000 1.126 192 V CB 1.222 33.009 31.823 -0.060 0.000 0.934 192 V HN 0.407 nan 8.190 nan 0.000 0.487 193 M N 3.239 122.778 119.600 -0.103 0.000 2.287 193 M HA 0.112 4.592 4.480 -0.000 0.000 0.266 193 M C 0.566 176.763 176.300 -0.172 0.000 1.079 193 M CA 0.947 56.171 55.300 -0.127 0.000 1.146 193 M CB 0.029 32.572 32.600 -0.095 0.000 1.374 193 M HN 0.957 nan 8.290 nan 0.000 0.435 194 N N -1.570 117.008 118.700 -0.203 0.000 3.185 194 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 194 N C -1.980 173.381 175.510 -0.248 0.000 1.451 194 N CA -0.675 52.262 53.050 -0.189 0.000 0.888 194 N CB 1.072 39.502 38.487 -0.095 0.000 1.413 194 N HN 0.002 nan 8.380 nan 0.000 0.511 195 Y N -0.388 119.857 120.300 -0.091 0.000 2.409 195 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 195 Y C 0.334 176.179 175.900 -0.091 0.000 1.033 195 Y CA -0.306 57.727 58.100 -0.112 0.000 1.094 195 Y CB 1.721 40.095 38.460 -0.142 0.000 1.210 195 Y HN 0.791 nan 8.280 nan 0.000 0.456 196 E N 0.247 120.509 120.200 0.102 0.000 2.368 196 E HA 0.472 4.822 4.350 -0.000 0.000 0.257 196 E C -1.013 175.609 176.600 0.037 0.000 1.022 196 E CA -0.782 55.652 56.400 0.056 0.000 0.886 196 E CB 1.094 30.816 29.700 0.037 0.000 1.740 196 E HN 0.519 nan 8.360 nan 0.000 0.456 197 M N -0.649 118.969 119.600 0.029 0.000 2.327 197 M HA 0.347 4.827 4.480 -0.000 0.000 0.365 197 M C -0.107 176.200 176.300 0.011 0.000 0.992 197 M CA 0.198 55.509 55.300 0.019 0.000 0.985 197 M CB 0.739 33.356 32.600 0.028 0.000 1.673 197 M HN 0.492 nan 8.290 nan 0.000 0.586 198 E N -0.494 119.711 120.200 0.009 0.000 2.500 198 E HA 0.072 4.422 4.350 -0.000 0.000 0.217 198 E C 1.820 178.414 176.600 -0.011 0.000 0.848 198 E CA 0.573 56.973 56.400 0.001 0.000 1.217 198 E CB 0.446 30.150 29.700 0.006 0.000 1.217 198 E HN 0.314 nan 8.360 nan 0.000 0.573 199 S N 0.688 116.383 115.700 -0.008 0.000 2.402 199 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 199 S C 2.195 176.784 174.600 -0.019 0.000 1.021 199 S CA 0.880 59.072 58.200 -0.014 0.000 0.974 199 S CB -0.200 62.993 63.200 -0.010 0.000 0.800 199 S HN 0.220 nan 8.310 nan 0.000 0.484 200 A N 1.879 124.691 122.820 -0.013 0.000 1.902 200 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 200 A C 2.430 180.009 177.584 -0.008 0.000 1.181 200 A CA 2.074 54.110 52.037 -0.002 0.000 0.623 200 A CB -1.648 17.357 19.000 0.008 0.000 0.818 200 A HN 0.564 nan 8.150 nan 0.000 0.443 201 T N 0.136 114.677 114.554 -0.021 0.000 2.674 201 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 201 T C 1.871 176.482 174.700 -0.148 0.000 1.039 201 T CA 1.503 63.571 62.100 -0.053 0.000 1.150 201 T CB -0.456 68.391 68.868 -0.035 0.000 0.864 201 T HN 0.332 nan 8.240 nan 0.000 0.427 202 L N 1.137 122.284 121.223 -0.128 0.000 1.990 202 L HA -0.054 4.286 4.340 -0.000 0.000 0.213 202 L C 2.207 178.984 176.870 -0.156 0.000 1.072 202 L CA 1.764 56.500 54.840 -0.173 0.000 0.755 202 L CB -0.763 41.234 42.059 -0.103 0.000 0.889 202 L HN 0.254 nan 8.230 nan 0.000 0.432 203 L N -1.425 119.754 121.223 -0.073 0.000 2.056 203 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 203 L C 2.343 179.208 176.870 -0.008 0.000 1.078 203 L CA 1.589 56.414 54.840 -0.024 0.000 0.749 203 L CB -1.173 40.894 42.059 0.013 0.000 0.901 203 L HN 0.311 nan 8.230 nan 0.000 0.433 204 T N 0.741 115.286 114.554 -0.016 0.000 2.708 204 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 204 T C 1.866 176.471 174.700 -0.157 0.000 1.037 204 T CA 1.955 64.062 62.100 0.011 0.000 1.146 204 T CB -0.264 68.633 68.868 0.048 0.000 0.865 204 T HN 0.450 nan 8.240 nan 0.000 0.435 205 M N 0.234 119.609 119.600 -0.374 0.000 2.229 205 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 205 M C 2.203 178.253 176.300 -0.417 0.000 1.063 205 M CA 1.439 56.300 55.300 -0.732 0.000 1.114 205 M CB -1.056 30.657 32.600 -1.479 0.000 1.387 205 M HN 0.185 nan 8.290 nan 0.000 0.420 206 C N 1.374 120.512 119.300 -0.271 0.000 2.500 206 C HA 0.185 4.645 4.460 -0.000 0.000 0.279 206 C C 3.271 178.245 174.990 -0.026 0.000 1.288 206 C CA 0.977 59.912 59.018 -0.138 0.000 1.710 206 C CB -1.093 26.596 27.740 -0.086 0.000 2.052 206 C HN 0.758 nan 8.230 nan 0.000 0.488 207 A N 1.021 123.861 122.820 0.034 0.000 2.070 207 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 207 A C 2.103 179.785 177.584 0.164 0.000 1.159 207 A CA 2.052 54.182 52.037 0.154 0.000 0.656 207 A CB -0.560 18.608 19.000 0.279 0.000 0.800 207 A HN 0.717 nan 8.150 nan 0.000 0.453 208 S N -1.938 113.741 115.700 -0.035 0.000 2.577 208 S HA 0.191 4.661 4.470 -0.000 0.000 0.219 208 S C 0.865 175.423 174.600 -0.070 0.000 0.962 208 S CA 0.149 58.239 58.200 -0.184 0.000 0.921 208 S CB 0.098 62.975 63.200 -0.538 0.000 0.789 208 S HN 0.629 nan 8.310 nan 0.000 0.497 209 Q N 0.219 120.004 119.800 -0.025 0.000 2.086 209 Q HA 0.336 4.676 4.340 -0.000 0.000 0.220 209 Q C 0.674 176.693 176.000 0.031 0.000 0.792 209 Q CA 0.072 55.876 55.803 0.003 0.000 1.062 209 Q CB 1.097 29.828 28.738 -0.012 0.000 1.198 209 Q HN 0.635 nan 8.270 nan 0.000 0.466 210 G N 1.473 110.302 108.800 0.047 0.000 2.160 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 210 G C -0.059 174.884 174.900 0.071 0.000 1.008 210 G CA 0.167 45.304 45.100 0.060 0.000 0.724 210 G HN 0.261 nan 8.290 nan 0.000 0.514 211 L N -0.107 121.163 121.223 0.077 0.000 2.322 211 L HA 0.605 4.945 4.340 -0.000 0.000 0.279 211 L C 1.010 177.957 176.870 0.129 0.000 1.036 211 L CA -1.103 53.814 54.840 0.127 0.000 0.807 211 L CB 1.210 43.367 42.059 0.163 0.000 1.226 211 L HN 0.079 nan 8.230 nan 0.000 0.433 212 R N 2.042 122.629 120.500 0.145 0.000 2.357 212 R HA 0.742 5.082 4.340 -0.000 0.000 0.296 212 R C -0.618 175.780 176.300 0.165 0.000 1.052 212 R CA -0.462 55.711 56.100 0.121 0.000 0.988 212 R CB 1.381 31.730 30.300 0.081 0.000 1.025 212 R HN 0.706 nan 8.270 nan 0.000 0.469 213 A N 1.399 124.292 122.820 0.122 0.000 2.486 213 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 213 A C -0.696 176.933 177.584 0.075 0.000 1.048 213 A CA -0.625 51.487 52.037 0.124 0.000 0.696 213 A CB 2.176 21.226 19.000 0.083 0.000 1.278 213 A HN 0.765 nan 8.150 nan 0.000 0.405 214 G N -0.326 108.514 108.800 0.067 0.000 2.658 214 G HA2 0.714 4.674 3.960 -0.000 0.000 0.292 214 G HA3 0.714 4.674 3.960 -0.000 0.000 0.292 214 G C -1.156 173.765 174.900 0.035 0.000 1.320 214 G CA -0.588 44.534 45.100 0.037 0.000 0.933 214 G HN 1.250 nan 8.290 nan 0.000 0.476 215 M N 1.367 120.980 119.600 0.021 0.000 2.238 215 M HA 0.644 5.124 4.480 -0.000 0.000 0.278 215 M C -1.899 174.409 176.300 0.014 0.000 1.040 215 M CA -0.741 54.570 55.300 0.019 0.000 0.969 215 M CB 1.765 34.373 32.600 0.013 0.000 1.694 215 M HN 0.763 nan 8.290 nan 0.000 0.472 216 V N 4.099 124.022 119.914 0.016 0.000 2.876 216 V HA 1.066 5.186 4.120 -0.000 0.000 0.312 216 V C -1.603 174.502 176.094 0.019 0.000 1.085 216 V CA 0.209 62.519 62.300 0.016 0.000 0.945 216 V CB 1.983 33.816 31.823 0.016 0.000 1.017 216 V HN 1.261 nan 8.190 nan 0.000 0.428 217 A N 3.512 126.344 122.820 0.020 0.000 2.572 217 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 217 A C -0.277 177.321 177.584 0.022 0.000 1.072 217 A CA -0.167 51.882 52.037 0.021 0.000 0.691 217 A CB 1.786 20.797 19.000 0.017 0.000 1.291 217 A HN 1.646 nan 8.150 nan 0.000 0.404 218 G N 0.038 108.851 108.800 0.022 0.000 2.332 218 G HA2 0.525 4.485 3.960 -0.000 0.000 0.310 218 G HA3 0.525 4.485 3.960 -0.000 0.000 0.310 218 G C -0.445 174.462 174.900 0.012 0.000 1.123 218 G CA -0.343 44.768 45.100 0.017 0.000 0.873 218 G HN 0.955 nan 8.290 nan 0.000 0.460 219 V N 3.804 123.720 119.914 0.003 0.000 2.439 219 V HA 0.097 4.217 4.120 -0.000 0.000 0.271 219 V C 1.333 177.427 176.094 0.001 0.000 1.040 219 V CA 0.105 62.404 62.300 -0.003 0.000 1.002 219 V CB 0.559 32.372 31.823 -0.017 0.000 1.000 219 V HN 0.772 nan 8.190 nan 0.000 0.477 220 I N 3.209 123.785 120.570 0.011 0.000 4.057 220 I HA 0.515 4.685 4.170 -0.000 0.000 0.334 220 I C 0.263 176.392 176.117 0.019 0.000 1.308 220 I CA 0.281 61.591 61.300 0.017 0.000 1.125 220 I CB 1.040 39.056 38.000 0.027 0.000 1.034 220 I HN 0.427 nan 8.210 nan 0.000 0.401 221 V N 1.345 121.268 119.914 0.015 0.000 3.048 221 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 221 V C -1.850 174.242 176.094 -0.003 0.000 1.214 221 V CA -0.573 61.735 62.300 0.013 0.000 0.984 221 V CB 2.371 34.211 31.823 0.027 0.000 1.054 221 V HN 0.352 nan 8.190 nan 0.000 0.430 222 N N 4.566 123.263 118.700 -0.006 0.000 2.407 222 N HA 0.416 5.156 4.740 -0.000 0.000 0.277 222 N C 0.498 176.007 175.510 -0.003 0.000 0.995 222 N CA -0.600 52.438 53.050 -0.019 0.000 0.903 222 N CB 1.874 40.340 38.487 -0.034 0.000 1.218 222 N HN 0.629 nan 8.380 nan 0.000 0.487 223 R N 1.074 121.577 120.500 0.005 0.000 2.280 223 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 223 R C 1.422 177.739 176.300 0.028 0.000 1.043 223 R CA 0.920 57.036 56.100 0.027 0.000 1.006 223 R CB -0.464 29.873 30.300 0.062 0.000 0.885 223 R HN 0.721 nan 8.270 nan 0.000 0.467 224 T N -3.403 111.158 114.554 0.012 0.000 3.023 224 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 224 T C 0.996 175.701 174.700 0.010 0.000 1.050 224 T CA -0.128 61.980 62.100 0.013 0.000 1.088 224 T CB 0.520 69.391 68.868 0.004 0.000 0.946 224 T HN 0.070 nan 8.240 nan 0.000 0.480 234 M N 2.016 121.622 119.600 0.010 0.000 2.080 234 M HA -0.101 4.379 4.480 -0.000 0.000 0.260 234 M C 2.895 179.201 176.300 0.010 0.000 1.068 234 M CA 2.635 57.941 55.300 0.010 0.000 1.109 234 M CB -0.489 32.117 32.600 0.009 0.000 1.342 234 M HN 0.457 nan 8.290 nan 0.000 0.405 235 K N 0.384 120.788 120.400 0.007 0.000 2.009 235 K HA -0.255 4.064 4.320 -0.000 0.000 0.210 235 K C 1.628 178.237 176.600 0.014 0.000 1.049 235 K CA 2.190 58.480 56.287 0.005 0.000 0.929 235 K CB -1.465 31.036 32.500 0.001 0.000 0.714 235 K HN 0.639 nan 8.250 nan 0.000 0.440 236 Q N -0.155 119.658 119.800 0.022 0.000 2.061 236 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 236 Q C 2.309 178.349 176.000 0.067 0.000 0.984 236 Q CA 2.320 58.148 55.803 0.042 0.000 0.846 236 Q CB -0.439 28.325 28.738 0.042 0.000 0.902 236 Q HN 0.612 nan 8.270 nan 0.000 0.421 237 T N 1.020 115.602 114.554 0.045 0.000 2.652 237 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 237 T C 1.557 176.294 174.700 0.061 0.000 1.039 237 T CA 1.604 63.730 62.100 0.044 0.000 1.153 237 T CB -0.340 68.536 68.868 0.014 0.000 0.863 237 T HN 0.464 nan 8.240 nan 0.000 0.428 238 E N 0.641 120.862 120.200 0.036 0.000 2.070 238 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 238 E C 2.316 178.934 176.600 0.030 0.000 1.004 238 E CA 1.517 57.932 56.400 0.025 0.000 0.805 238 E CB -0.104 29.600 29.700 0.006 0.000 0.744 238 E HN 0.387 nan 8.360 nan 0.000 0.451 239 S N -0.312 115.407 115.700 0.033 0.000 2.382 239 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 239 S C 1.755 176.367 174.600 0.021 0.000 1.027 239 S CA 0.834 59.042 58.200 0.013 0.000 0.991 239 S CB -0.392 62.810 63.200 0.003 0.000 0.823 239 S HN 0.400 nan 8.310 nan 0.000 0.469 240 H N 1.217 120.278 119.070 -0.014 0.000 2.326 240 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 240 H C 2.414 177.734 175.328 -0.013 0.000 1.081 240 H CA 1.535 57.575 56.048 -0.013 0.000 1.334 240 H CB -0.330 29.427 29.762 -0.008 0.000 1.385 240 H HN 0.416 nan 8.280 nan 0.000 0.504 241 A N 0.272 123.177 122.820 0.142 0.000 1.930 241 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 241 A C 2.830 180.433 177.584 0.032 0.000 1.175 241 A CA 1.384 53.467 52.037 0.078 0.000 0.627 241 A CB -0.811 18.221 19.000 0.054 0.000 0.815 241 A HN 0.252 nan 8.150 nan 0.000 0.443 242 V N 0.328 120.250 119.914 0.013 0.000 2.343 242 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 242 V C 3.206 179.283 176.094 -0.028 0.000 1.051 242 V CA 2.701 64.993 62.300 -0.013 0.000 1.036 242 V CB -1.158 30.648 31.823 -0.028 0.000 0.654 242 V HN 0.744 nan 8.190 nan 0.000 0.451 243 K N -0.018 120.355 120.400 -0.045 0.000 2.063 243 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 243 K C 1.919 178.491 176.600 -0.046 0.000 1.048 243 K CA 2.172 58.418 56.287 -0.067 0.000 0.928 243 K CB -0.898 31.525 32.500 -0.129 0.000 0.713 243 K HN 0.562 nan 8.250 nan 0.000 0.442 244 I N -0.015 120.541 120.570 -0.023 0.000 2.202 244 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 244 I C 2.471 178.582 176.117 -0.009 0.000 1.091 244 I CA 1.063 62.359 61.300 -0.006 0.000 1.368 244 I CB -0.133 37.883 38.000 0.026 0.000 1.058 244 I HN 0.219 nan 8.210 nan 0.000 0.410 245 V N 0.436 120.347 119.914 -0.005 0.000 2.407 245 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 245 V C 2.366 178.451 176.094 -0.014 0.000 1.055 245 V CA 1.591 63.888 62.300 -0.006 0.000 1.049 245 V CB 0.142 31.966 31.823 0.001 0.000 0.662 245 V HN 0.207 nan 8.190 nan 0.000 0.455 246 V N 0.039 119.941 119.914 -0.020 0.000 2.358 246 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 246 V C 2.516 178.596 176.094 -0.024 0.000 1.047 246 V CA 2.261 64.547 62.300 -0.023 0.000 1.035 246 V CB -0.629 31.177 31.823 -0.029 0.000 0.658 246 V HN 0.674 nan 8.190 nan 0.000 0.452 247 E N 0.869 121.054 120.200 -0.026 0.000 2.110 247 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 247 E C 2.100 178.685 176.600 -0.024 0.000 0.988 247 E CA 1.635 58.019 56.400 -0.026 0.000 0.804 247 E CB -0.480 29.203 29.700 -0.029 0.000 0.745 247 E HN 0.496 nan 8.360 nan 0.000 0.458 248 A N 0.983 123.789 122.820 -0.023 0.000 1.883 248 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 248 A C 2.496 180.064 177.584 -0.025 0.000 1.186 248 A CA 2.268 54.289 52.037 -0.025 0.000 0.624 248 A CB -1.192 17.794 19.000 -0.023 0.000 0.822 248 A HN 0.405 nan 8.150 nan 0.000 0.444 249 A N -0.045 122.761 122.820 -0.023 0.000 1.917 249 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 249 A C 2.224 179.793 177.584 -0.025 0.000 1.182 249 A CA 1.731 53.753 52.037 -0.025 0.000 0.633 249 A CB -0.542 18.443 19.000 -0.024 0.000 0.819 249 A HN 0.596 nan 8.150 nan 0.000 0.448 250 R N -0.778 119.709 120.500 -0.023 0.000 2.091 250 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 250 R C 2.181 178.469 176.300 -0.021 0.000 1.136 250 R CA 1.667 57.755 56.100 -0.021 0.000 0.959 250 R CB -0.305 29.983 30.300 -0.020 0.000 0.856 250 R HN 0.491 nan 8.270 nan 0.000 0.437 251 R N 0.331 120.817 120.500 -0.023 0.000 2.316 251 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 251 R C 1.381 177.667 176.300 -0.023 0.000 1.029 251 R CA 0.581 56.666 56.100 -0.024 0.000 1.018 251 R CB 0.125 30.407 30.300 -0.029 0.000 0.888 251 R HN 0.198 nan 8.270 nan 0.000 0.471 252 L N 0.262 121.471 121.223 -0.024 0.000 2.766 252 L HA 0.229 4.569 4.340 -0.000 0.000 0.242 252 L C 0.284 177.141 176.870 -0.023 0.000 1.136 252 L CA -0.263 54.563 54.840 -0.023 0.000 0.933 252 L CB 0.265 42.308 42.059 -0.027 0.000 1.241 252 L HN 0.046 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502