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 1v9u_1_2 DATA FIRST_RESID 12 DATA SEQUENCE RIIQITRGDS TITSQDVANA IVAYGVWPHY LSSKDASAID KPSQPDTSSN DATA SEQUENCE RFYTLRSVTW SSSSKGWWWK LPDALKDMGI FGENMFYHYL GRSGYTIHVQ DATA SEQUENCE CNASKFHQGT LIVALIPEHQ IASALHGNVN VGYNYTHPGE TGREVKAETR DATA SEQUENCE LNPDLQPTEE YWLNFDGTLL GNITIFPHQF INLRSNNSAT IIAPYVNAVP DATA SEQUENCE MDSMRSHNNW SLVIIPICPL ETSSAINTIP ITISISPMCA EFSGARAKRQ 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.309 176.300 0.015 0.000 0.893 12 R CA 0.000 56.109 56.100 0.015 0.000 0.921 12 R CB 0.000 30.309 30.300 0.015 0.000 0.687 13 I N -0.196 120.381 120.570 0.011 0.000 3.830 13 I HA 0.822 4.992 4.170 -0.000 0.000 0.272 13 I C 0.135 176.254 176.117 0.003 0.000 1.333 13 I CA -1.383 59.922 61.300 0.008 0.000 1.006 13 I CB 1.812 39.815 38.000 0.005 0.000 1.472 13 I HN 0.304 nan 8.210 nan 0.000 0.604 14 I N 0.841 121.408 120.570 -0.005 0.000 2.721 14 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 14 I C -2.064 174.035 176.117 -0.030 0.000 1.674 14 I CA -0.235 61.055 61.300 -0.016 0.000 0.993 14 I CB 1.919 39.902 38.000 -0.028 0.000 1.448 14 I HN 0.703 nan 8.210 nan 0.000 0.500 15 Q N 7.282 127.067 119.800 -0.025 0.000 2.334 15 Q HA 0.566 4.906 4.340 -0.000 0.000 0.249 15 Q C -2.222 173.775 176.000 -0.005 0.000 0.909 15 Q CA -0.569 55.221 55.803 -0.022 0.000 0.823 15 Q CB 1.697 30.430 28.738 -0.008 0.000 1.353 15 Q HN 0.638 nan 8.270 nan 0.000 0.433 16 I N 2.662 123.232 120.570 -0.000 0.000 2.441 16 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 16 I C -0.348 175.824 176.117 0.091 0.000 0.994 16 I CA -0.635 60.696 61.300 0.052 0.000 1.144 16 I CB 2.278 40.331 38.000 0.087 0.000 1.314 16 I HN 0.504 nan 8.210 nan 0.000 0.445 17 T N 5.677 120.261 114.554 0.050 0.000 2.863 17 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 17 T C -0.479 174.194 174.700 -0.044 0.000 1.009 17 T CA -0.900 61.219 62.100 0.031 0.000 0.989 17 T CB 1.570 70.448 68.868 0.016 0.000 1.004 17 T HN 0.377 nan 8.240 nan 0.000 0.455 18 R N 1.050 121.500 120.500 -0.084 0.000 2.561 18 R HA 0.608 4.948 4.340 -0.000 0.000 0.266 18 R C 0.652 176.876 176.300 -0.128 0.000 1.091 18 R CA -0.201 55.785 56.100 -0.190 0.000 0.927 18 R CB 1.361 31.364 30.300 -0.495 0.000 1.240 18 R HN 0.982 nan 8.270 nan 0.000 0.449 19 G N 2.636 111.374 108.800 -0.103 0.000 2.632 19 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.322 19 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.322 19 G C -0.109 174.771 174.900 -0.033 0.000 1.326 19 G CA 0.943 46.003 45.100 -0.068 0.000 0.986 19 G HN 0.622 nan 8.290 nan 0.000 0.541 20 D N 1.253 121.641 120.400 -0.020 0.000 2.434 20 D HA 0.424 5.064 4.640 -0.000 0.000 0.232 20 D C 0.779 177.091 176.300 0.020 0.000 1.166 20 D CA 0.853 54.856 54.000 0.004 0.000 0.830 20 D CB 0.126 40.934 40.800 0.012 0.000 0.960 20 D HN 0.678 nan 8.370 nan 0.000 0.497 21 S N -1.348 114.370 115.700 0.030 0.000 2.568 21 S HA 0.806 5.276 4.470 -0.000 0.000 0.293 21 S C -0.258 174.420 174.600 0.130 0.000 1.089 21 S CA -0.733 57.521 58.200 0.090 0.000 0.945 21 S CB 2.426 65.721 63.200 0.158 0.000 1.077 21 S HN -0.091 nan 8.310 nan 0.000 0.485 22 T N 2.122 116.748 114.554 0.119 0.000 3.109 22 T HA 0.469 4.819 4.350 -0.000 0.000 0.311 22 T C -0.910 173.813 174.700 0.038 0.000 1.011 22 T CA -0.351 61.808 62.100 0.099 0.000 1.026 22 T CB 0.718 69.612 68.868 0.045 0.000 1.047 22 T HN 0.506 nan 8.240 nan 0.000 0.448 23 I N 3.350 123.930 120.570 0.017 0.000 2.664 23 I HA 0.703 4.873 4.170 -0.000 0.000 0.308 23 I C 0.905 176.963 176.117 -0.099 0.000 0.984 23 I CA -0.044 61.183 61.300 -0.123 0.000 1.213 23 I CB 1.707 39.505 38.000 -0.336 0.000 1.379 23 I HN 0.869 nan 8.210 nan 0.000 0.501 24 T N 0.082 114.582 114.554 -0.090 0.000 2.864 24 T HA 0.777 5.127 4.350 -0.000 0.000 0.299 24 T C -0.725 173.957 174.700 -0.029 0.000 1.166 24 T CA -0.843 61.223 62.100 -0.056 0.000 1.007 24 T CB 1.557 70.410 68.868 -0.025 0.000 1.219 24 T HN 0.482 nan 8.240 nan 0.000 0.506 25 S N 0.356 116.049 115.700 -0.012 0.000 2.392 25 S HA 0.175 4.645 4.470 -0.000 0.000 0.246 25 S C 0.606 175.217 174.600 0.018 0.000 0.999 25 S CA -0.546 57.669 58.200 0.025 0.000 1.059 25 S CB 0.995 64.235 63.200 0.067 0.000 1.194 25 S HN 0.689 nan 8.310 nan 0.000 0.421 26 Q N 1.417 121.227 119.800 0.016 0.000 2.458 26 Q HA -0.087 4.253 4.340 -0.000 0.000 0.215 26 Q C -0.213 175.799 176.000 0.019 0.000 0.989 26 Q CA 1.255 57.066 55.803 0.014 0.000 0.895 26 Q CB -0.024 28.721 28.738 0.012 0.000 0.934 26 Q HN 0.658 nan 8.270 nan 0.000 0.475 27 D N -1.044 119.372 120.400 0.026 0.000 2.688 27 D HA 0.295 4.935 4.640 -0.000 0.000 0.210 27 D C -1.291 175.031 176.300 0.038 0.000 1.333 27 D CA -0.264 53.753 54.000 0.028 0.000 0.920 27 D CB 1.333 42.149 40.800 0.027 0.000 1.554 27 D HN -0.111 nan 8.370 nan 0.000 0.579 28 V N -0.294 119.642 119.914 0.036 0.000 3.202 28 V HA 0.992 5.111 4.120 -0.000 0.000 0.306 28 V C -1.023 175.093 176.094 0.036 0.000 1.283 28 V CA -1.085 61.241 62.300 0.043 0.000 1.065 28 V CB 1.543 33.395 31.823 0.049 0.000 1.079 28 V HN 0.609 nan 8.190 nan 0.000 0.448 29 A N 1.253 124.096 122.820 0.038 0.000 2.253 29 A HA 0.509 4.829 4.320 -0.000 0.000 0.316 29 A C 0.274 177.868 177.584 0.017 0.000 1.327 29 A CA -0.567 51.488 52.037 0.031 0.000 0.917 29 A CB -0.491 18.533 19.000 0.040 0.000 1.162 29 A HN 0.834 nan 8.150 nan 0.000 0.535 30 N N 2.260 120.969 118.700 0.015 0.000 2.090 30 N HA -0.029 4.711 4.740 -0.000 0.000 0.287 30 N C 0.919 176.427 175.510 -0.003 0.000 1.383 30 N CA 0.964 54.020 53.050 0.009 0.000 0.899 30 N CB 0.271 38.766 38.487 0.013 0.000 1.251 30 N HN 0.900 nan 8.380 nan 0.000 0.492 31 A N 3.370 126.186 122.820 -0.006 0.000 2.617 31 A HA -0.146 4.174 4.320 -0.000 0.000 0.232 31 A C 0.571 178.128 177.584 -0.044 0.000 1.027 31 A CA 0.501 52.522 52.037 -0.027 0.000 0.806 31 A CB 0.206 19.192 19.000 -0.024 0.000 0.908 31 A HN 0.604 nan 8.150 nan 0.000 0.484 32 I N 2.485 123.005 120.570 -0.083 0.000 2.530 32 I HA 0.436 4.606 4.170 -0.000 0.000 0.297 32 I C -0.289 175.753 176.117 -0.125 0.000 1.011 32 I CA -0.707 60.535 61.300 -0.098 0.000 1.107 32 I CB 1.898 39.812 38.000 -0.143 0.000 1.285 32 I HN 0.373 nan 8.210 nan 0.000 0.436 33 V N 7.036 126.893 119.914 -0.096 0.000 2.364 33 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 33 V C 0.735 176.762 176.094 -0.112 0.000 1.036 33 V CA -1.008 61.219 62.300 -0.123 0.000 0.880 33 V CB 1.049 32.848 31.823 -0.040 0.000 0.991 33 V HN 0.881 nan 8.190 nan 0.000 0.460 34 A N 4.655 127.371 122.820 -0.173 0.000 2.583 34 A HA 0.146 4.466 4.320 -0.000 0.000 0.249 34 A C 0.551 178.134 177.584 -0.001 0.000 1.035 34 A CA 0.290 52.220 52.037 -0.179 0.000 0.777 34 A CB -0.951 17.935 19.000 -0.190 0.000 0.942 34 A HN 1.045 nan 8.150 nan 0.000 0.516 35 Y N 0.410 120.749 120.300 0.065 0.000 4.396 35 Y HA -0.304 4.246 4.550 -0.000 0.000 0.216 35 Y C 1.683 177.618 175.900 0.059 0.000 1.080 35 Y CA 1.700 59.842 58.100 0.069 0.000 1.811 35 Y CB -1.831 36.686 38.460 0.094 0.000 1.591 35 Y HN 2.105 nan 8.280 nan 0.000 0.626 36 G N -0.792 108.101 108.800 0.155 0.000 2.295 36 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.287 36 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.287 36 G C -0.420 174.576 174.900 0.160 0.000 1.055 36 G CA 0.191 45.371 45.100 0.133 0.000 0.922 36 G HN 0.834 nan 8.290 nan 0.000 0.503 37 V N 0.849 120.863 119.914 0.167 0.000 2.498 37 V HA 0.350 4.470 4.120 -0.000 0.000 0.283 37 V C 0.431 176.652 176.094 0.212 0.000 1.015 37 V CA -1.455 60.970 62.300 0.207 0.000 0.867 37 V CB 1.234 33.182 31.823 0.209 0.000 1.025 37 V HN 0.425 nan 8.190 nan 0.000 0.441 38 W N 6.105 127.456 121.300 0.085 0.000 2.209 38 W HA 0.181 4.841 4.660 -0.000 0.000 0.344 38 W C -2.241 174.326 176.519 0.079 0.000 1.285 38 W CA -0.886 56.494 57.345 0.058 0.000 1.267 38 W CB 0.964 30.455 29.460 0.053 0.000 1.167 38 W HN 0.362 nan 8.180 nan 0.000 0.574 39 P HA 0.008 nan 4.420 nan 0.000 0.271 39 P C -1.370 176.049 177.300 0.198 0.000 1.238 39 P CA 1.056 64.113 63.100 -0.072 0.000 0.794 39 P CB 0.574 32.153 31.700 -0.203 0.000 0.959 40 H N -4.170 114.955 119.070 0.093 0.000 2.894 40 H HA 0.400 4.956 4.556 -0.000 0.000 0.282 40 H C -1.268 174.095 175.328 0.058 0.000 1.448 40 H CA -0.828 55.311 56.048 0.151 0.000 1.158 40 H CB -0.564 29.293 29.762 0.159 0.000 1.818 40 H HN 0.161 nan 8.280 nan 0.000 0.493 41 Y N 0.024 120.439 120.300 0.191 0.000 2.262 41 Y HA 0.337 4.887 4.550 -0.000 0.000 0.368 41 Y C 0.504 176.479 175.900 0.125 0.000 1.352 41 Y CA -0.692 57.448 58.100 0.066 0.000 1.760 41 Y CB 0.329 38.793 38.460 0.008 0.000 1.627 41 Y HN 0.599 nan 8.280 nan 0.000 0.606 42 L N 0.739 122.069 121.223 0.180 0.000 2.290 42 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 42 L C 0.220 177.136 176.870 0.077 0.000 1.078 42 L CA -0.010 54.877 54.840 0.078 0.000 0.815 42 L CB 0.573 42.618 42.059 -0.023 0.000 1.162 42 L HN 0.523 nan 8.230 nan 0.000 0.435 43 S N 2.567 118.304 115.700 0.062 0.000 2.537 43 S HA 0.044 4.514 4.470 -0.000 0.000 0.286 43 S C 1.323 175.929 174.600 0.011 0.000 1.299 43 S CA 0.162 58.376 58.200 0.023 0.000 1.067 43 S CB 0.520 63.724 63.200 0.008 0.000 0.864 43 S HN 0.823 nan 8.310 nan 0.000 0.494 44 S N 4.351 120.052 115.700 0.002 0.000 2.465 44 S HA -0.116 4.354 4.470 -0.000 0.000 0.241 44 S C 1.597 176.197 174.600 -0.000 0.000 1.000 44 S CA 1.171 59.371 58.200 -0.001 0.000 0.964 44 S CB -0.177 63.019 63.200 -0.007 0.000 0.763 44 S HN 0.839 nan 8.310 nan 0.000 0.512 45 K N 0.326 120.726 120.400 -0.000 0.000 2.393 45 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 45 K C 0.354 176.958 176.600 0.006 0.000 1.026 45 K CA 0.647 56.934 56.287 0.001 0.000 1.064 45 K CB 0.264 32.762 32.500 -0.003 0.000 0.833 45 K HN 0.097 nan 8.250 nan 0.000 0.521 46 D N 0.558 120.963 120.400 0.008 0.000 2.856 46 D HA 0.140 4.780 4.640 -0.000 0.000 0.283 46 D C 0.237 176.541 176.300 0.006 0.000 1.051 46 D CA 0.434 54.441 54.000 0.011 0.000 0.965 46 D CB -0.265 40.546 40.800 0.019 0.000 1.201 46 D HN 0.217 nan 8.370 nan 0.000 0.474 47 A N 0.490 123.310 122.820 -0.000 0.000 2.664 47 A HA 0.051 4.371 4.320 -0.000 0.000 0.228 47 A C 1.395 178.981 177.584 0.003 0.000 1.091 47 A CA 1.302 53.334 52.037 -0.007 0.000 0.793 47 A CB 0.191 19.186 19.000 -0.007 0.000 1.003 47 A HN 0.157 nan 8.150 nan 0.000 0.510 48 S N -0.284 115.419 115.700 0.004 0.000 2.818 48 S HA 0.395 4.864 4.470 -0.000 0.000 0.251 48 S C 0.990 175.604 174.600 0.023 0.000 1.083 48 S CA 0.694 58.905 58.200 0.017 0.000 0.871 48 S CB -0.341 62.872 63.200 0.023 0.000 0.831 48 S HN 1.849 nan 8.310 nan 0.000 0.470 49 A N 2.785 125.615 122.820 0.016 0.000 2.540 49 A HA 0.236 4.556 4.320 -0.000 0.000 0.264 49 A C 0.671 178.273 177.584 0.030 0.000 1.080 49 A CA 0.175 52.229 52.037 0.028 0.000 0.776 49 A CB -0.938 18.070 19.000 0.013 0.000 1.011 49 A HN 0.769 nan 8.150 nan 0.000 0.514 50 I N 0.680 121.274 120.570 0.040 0.000 3.832 50 I HA 0.290 4.460 4.170 -0.000 0.000 0.324 50 I C -0.401 175.739 176.117 0.038 0.000 1.447 50 I CA -0.514 60.806 61.300 0.034 0.000 1.242 50 I CB -0.324 37.696 38.000 0.033 0.000 1.212 50 I HN 0.522 nan 8.210 nan 0.000 0.415 51 D N 0.616 121.041 120.400 0.042 0.000 2.601 51 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 51 D C -0.891 175.434 176.300 0.042 0.000 1.106 51 D CA -0.784 53.245 54.000 0.048 0.000 0.873 51 D CB 1.476 42.317 40.800 0.067 0.000 1.515 51 D HN 0.061 nan 8.370 nan 0.000 0.468 52 K N 1.661 122.085 120.400 0.040 0.000 2.430 52 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 52 K C -2.099 174.525 176.600 0.040 0.000 1.063 52 K CA -0.735 55.572 56.287 0.033 0.000 1.071 52 K CB 0.113 32.632 32.500 0.031 0.000 0.899 52 K HN 0.279 nan 8.250 nan 0.000 0.473 53 P HA 0.007 nan 4.420 nan 0.000 0.272 53 P C -0.742 176.566 177.300 0.013 0.000 1.223 53 P CA -0.284 62.820 63.100 0.006 0.000 0.784 53 P CB 0.992 32.684 31.700 -0.014 0.000 0.923 54 S N 1.152 116.848 115.700 -0.007 0.000 2.489 54 S HA 0.324 4.794 4.470 -0.000 0.000 0.291 54 S C -0.877 173.705 174.600 -0.031 0.000 1.151 54 S CA -0.539 57.676 58.200 0.024 0.000 1.082 54 S CB 0.132 63.389 63.200 0.095 0.000 1.019 54 S HN 0.298 nan 8.310 nan 0.000 0.492 55 Q N 4.674 124.489 119.800 0.024 0.000 2.674 55 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 55 Q C -1.762 174.274 176.000 0.060 0.000 1.011 55 Q CA -1.816 54.009 55.803 0.037 0.000 0.734 55 Q CB 1.376 30.225 28.738 0.185 0.000 1.201 55 Q HN 0.552 nan 8.270 nan 0.000 0.498 56 P HA -0.258 nan 4.420 nan 0.000 0.220 56 P C 0.174 177.528 177.300 0.091 0.000 1.144 56 P CA 1.271 64.436 63.100 0.109 0.000 0.800 56 P CB 0.384 32.194 31.700 0.183 0.000 0.772 57 D N -0.751 119.697 120.400 0.080 0.000 3.307 57 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 57 D C 1.176 177.508 176.300 0.054 0.000 1.363 57 D CA 2.870 56.915 54.000 0.074 0.000 1.100 57 D CB -1.482 39.356 40.800 0.063 0.000 0.616 57 D HN 0.211 nan 8.370 nan 0.000 0.719 58 T N -1.848 112.727 114.554 0.035 0.000 2.848 58 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 58 T C 1.761 176.473 174.700 0.020 0.000 1.081 58 T CA 2.130 64.237 62.100 0.012 0.000 1.125 58 T CB -0.392 68.482 68.868 0.010 0.000 0.848 58 T HN 0.247 nan 8.240 nan 0.000 0.503 59 S N 0.865 116.600 115.700 0.058 0.000 2.603 59 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 59 S C 2.077 176.760 174.600 0.138 0.000 0.967 59 S CA 0.566 58.819 58.200 0.089 0.000 0.920 59 S CB -0.143 63.118 63.200 0.103 0.000 0.773 59 S HN 0.868 nan 8.310 nan 0.000 0.529 60 S N 0.672 116.448 115.700 0.128 0.000 3.019 60 S HA 0.155 4.625 4.470 -0.000 0.000 0.258 60 S C 0.438 175.081 174.600 0.071 0.000 1.082 60 S CA -0.468 57.873 58.200 0.236 0.000 0.836 60 S CB -0.281 63.148 63.200 0.382 0.000 0.834 60 S HN 0.260 nan 8.310 nan 0.000 0.457 61 N N 3.801 122.508 118.700 0.012 0.000 3.115 61 N HA 0.154 4.894 4.740 -0.000 0.000 0.305 61 N C 0.167 175.544 175.510 -0.221 0.000 1.305 61 N CA 0.136 53.133 53.050 -0.089 0.000 1.154 61 N CB -0.141 38.312 38.487 -0.055 0.000 1.454 61 N HN 0.700 nan 8.380 nan 0.000 0.551 62 R N -1.178 119.109 120.500 -0.356 0.000 3.006 62 R HA 0.471 4.811 4.340 -0.000 0.000 0.235 62 R C -0.795 175.182 176.300 -0.539 0.000 1.362 62 R CA -0.682 55.167 56.100 -0.418 0.000 1.067 62 R CB 0.698 30.780 30.300 -0.364 0.000 1.396 62 R HN -0.137 nan 8.270 nan 0.000 0.504 63 F N 1.175 120.911 119.950 -0.358 0.000 2.411 63 F HA 0.356 4.882 4.527 -0.000 0.000 0.355 63 F C -0.587 175.075 175.800 -0.229 0.000 1.117 63 F CA -0.647 57.195 58.000 -0.263 0.000 1.139 63 F CB 0.971 39.891 39.000 -0.134 0.000 1.120 63 F HN 0.289 nan 8.300 nan 0.000 0.493 64 Y N 2.338 122.746 120.300 0.179 0.000 2.331 64 Y HA 0.296 4.846 4.550 -0.000 0.000 0.338 64 Y C 0.263 176.146 175.900 -0.028 0.000 0.992 64 Y CA -1.011 57.107 58.100 0.030 0.000 1.121 64 Y CB 1.865 40.295 38.460 -0.051 0.000 1.184 64 Y HN 0.358 nan 8.280 nan 0.000 0.469 65 T N 5.093 119.715 114.554 0.115 0.000 2.795 65 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 65 T C 0.516 175.187 174.700 -0.049 0.000 0.980 65 T CA -0.621 61.464 62.100 -0.025 0.000 1.012 65 T CB 0.777 69.615 68.868 -0.049 0.000 0.936 65 T HN 0.427 nan 8.240 nan 0.000 0.457 66 L N 1.802 122.957 121.223 -0.114 0.000 2.776 66 L HA 0.473 4.812 4.340 -0.000 0.000 0.165 66 L C 1.157 177.991 176.870 -0.059 0.000 1.145 66 L CA -0.734 54.042 54.840 -0.106 0.000 1.230 66 L CB 0.139 42.079 42.059 -0.199 0.000 2.044 66 L HN 0.402 nan 8.230 nan 0.000 0.484 67 R N 0.056 120.544 120.500 -0.020 0.000 2.320 67 R HA 0.275 4.615 4.340 -0.000 0.000 0.319 67 R C -0.985 175.322 176.300 0.012 0.000 0.969 67 R CA -0.408 55.697 56.100 0.008 0.000 0.857 67 R CB 1.175 31.500 30.300 0.042 0.000 1.160 67 R HN 0.600 nan 8.270 nan 0.000 0.491 68 S N 2.601 118.285 115.700 -0.026 0.000 2.558 68 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 68 S C 0.589 175.177 174.600 -0.021 0.000 1.292 68 S CA -0.391 57.782 58.200 -0.045 0.000 1.063 68 S CB 0.775 63.945 63.200 -0.049 0.000 0.831 68 S HN 0.512 nan 8.310 nan 0.000 0.499 69 V N 0.644 120.517 119.914 -0.070 0.000 3.096 69 V HA 0.813 4.932 4.120 -0.000 0.000 0.319 69 V C -0.070 175.989 176.094 -0.058 0.000 1.103 69 V CA -0.819 61.435 62.300 -0.076 0.000 1.016 69 V CB 1.782 33.452 31.823 -0.255 0.000 1.090 69 V HN 0.737 nan 8.190 nan 0.000 0.449 70 T N 2.831 117.431 114.554 0.077 0.000 2.794 70 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 70 T C -1.168 173.767 174.700 0.391 0.000 0.987 70 T CA 0.109 62.312 62.100 0.171 0.000 0.993 70 T CB 1.156 70.117 68.868 0.154 0.000 0.939 70 T HN 0.891 nan 8.240 nan 0.000 0.449 71 W N 4.422 125.819 121.300 0.161 0.000 2.429 71 W HA 0.645 5.305 4.660 -0.000 0.000 0.314 71 W C -0.125 176.521 176.519 0.211 0.000 1.062 71 W CA -1.299 56.230 57.345 0.307 0.000 1.211 71 W CB 0.778 30.380 29.460 0.237 0.000 1.305 71 W HN 0.732 nan 8.180 nan 0.000 0.476 72 S N 2.137 118.163 115.700 0.543 0.000 2.697 72 S HA 0.399 4.869 4.470 -0.000 0.000 0.289 72 S C 0.593 175.308 174.600 0.191 0.000 1.149 72 S CA -0.102 58.216 58.200 0.197 0.000 0.850 72 S CB 1.250 64.552 63.200 0.170 0.000 1.151 72 S HN 0.576 nan 8.310 nan 0.000 0.491 73 S N 0.434 116.179 115.700 0.075 0.000 2.559 73 S HA -0.037 4.433 4.470 -0.000 0.000 0.250 73 S C 1.083 175.756 174.600 0.123 0.000 0.977 73 S CA 0.880 59.127 58.200 0.079 0.000 0.958 73 S CB -1.044 62.176 63.200 0.032 0.000 0.751 73 S HN 1.292 nan 8.310 nan 0.000 0.534 74 S N -1.631 114.161 115.700 0.152 0.000 2.820 74 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 74 S C 0.215 174.870 174.600 0.092 0.000 1.043 74 S CA -0.525 57.740 58.200 0.107 0.000 1.245 74 S CB 0.049 63.284 63.200 0.058 0.000 1.187 74 S HN 0.203 nan 8.310 nan 0.000 0.673 75 S N 2.379 118.184 115.700 0.175 0.000 2.572 75 S HA 0.358 4.827 4.470 -0.000 0.000 0.279 75 S C 0.756 175.285 174.600 -0.118 0.000 1.341 75 S CA -0.350 57.862 58.200 0.020 0.000 1.043 75 S CB 0.754 64.067 63.200 0.189 0.000 0.887 75 S HN 0.242 nan 8.310 nan 0.000 0.516 76 K N 0.690 120.874 120.400 -0.359 0.000 2.399 76 K HA 0.328 4.648 4.320 -0.000 0.000 0.196 76 K C 0.856 177.270 176.600 -0.309 0.000 1.103 76 K CA 0.374 56.495 56.287 -0.277 0.000 0.986 76 K CB 0.796 32.964 32.500 -0.553 0.000 0.952 76 K HN 0.802 nan 8.250 nan 0.000 0.541 77 G N -0.405 107.887 108.800 -0.847 0.000 2.315 77 G HA2 0.373 4.333 3.960 -0.000 0.000 0.294 77 G HA3 0.373 4.333 3.960 -0.000 0.000 0.294 77 G C -1.790 172.483 174.900 -1.046 0.000 1.300 77 G CA -0.942 43.730 45.100 -0.713 0.000 0.843 77 G HN -0.011 nan 8.290 nan 0.000 0.527 78 W N -1.098 120.264 121.300 0.103 0.000 2.895 78 W HA 0.670 5.330 4.660 -0.000 0.000 0.377 78 W C -1.255 175.234 176.519 -0.050 0.000 1.191 78 W CA -0.814 56.440 57.345 -0.151 0.000 1.179 78 W CB 1.629 30.913 29.460 -0.293 0.000 1.469 78 W HN 1.188 nan 8.180 nan 0.000 0.577 79 W N 0.205 121.260 121.300 -0.408 0.000 3.755 79 W HA 0.421 5.081 4.660 -0.000 0.000 0.277 79 W C -2.199 174.084 176.519 -0.393 0.000 1.237 79 W CA -1.630 55.578 57.345 -0.229 0.000 1.192 79 W CB -0.084 29.279 29.460 -0.162 0.000 1.285 79 W HN 0.527 nan 8.180 nan 0.000 0.569 80 W N 2.121 123.648 121.300 0.379 0.000 2.882 80 W HA 0.553 5.213 4.660 -0.000 0.000 0.345 80 W C -0.393 176.302 176.519 0.294 0.000 1.125 80 W CA -1.126 56.365 57.345 0.243 0.000 1.167 80 W CB 2.756 32.252 29.460 0.060 0.000 1.431 80 W HN 0.010 nan 8.180 nan 0.000 0.543 81 K N 1.668 122.338 120.400 0.449 0.000 2.203 81 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 81 K C -0.857 175.844 176.600 0.168 0.000 0.944 81 K CA -0.888 55.559 56.287 0.267 0.000 0.829 81 K CB 2.273 34.868 32.500 0.158 0.000 1.125 81 K HN 0.270 nan 8.250 nan 0.000 0.430 82 L N 3.777 125.093 121.223 0.155 0.000 2.365 82 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 82 L C -1.647 175.341 176.870 0.197 0.000 1.000 82 L CA -2.085 52.820 54.840 0.108 0.000 0.819 82 L CB 2.073 44.142 42.059 0.016 0.000 1.284 82 L HN 0.493 nan 8.230 nan 0.000 0.418 83 P HA -0.172 nan 4.420 nan 0.000 0.202 83 P C 0.415 177.785 177.300 0.117 0.000 1.027 83 P CA 1.210 64.427 63.100 0.196 0.000 0.791 83 P CB 0.454 32.366 31.700 0.353 0.000 0.612 84 D N -0.815 119.682 120.400 0.161 0.000 4.541 84 D HA -0.389 4.250 4.640 -0.000 0.000 0.226 84 D C 1.641 178.005 176.300 0.106 0.000 0.548 84 D CA 3.119 57.207 54.000 0.146 0.000 1.208 84 D CB -1.849 38.995 40.800 0.073 0.000 0.737 84 D HN 0.275 nan 8.370 nan 0.000 0.401 85 A N -0.402 122.472 122.820 0.090 0.000 2.039 85 A HA -0.280 4.040 4.320 -0.000 0.000 0.228 85 A C 2.507 180.094 177.584 0.006 0.000 1.379 85 A CA 2.949 55.032 52.037 0.077 0.000 0.704 85 A CB -1.167 17.871 19.000 0.063 0.000 0.831 85 A HN 0.529 nan 8.150 nan 0.000 0.514 86 L N -0.725 120.481 121.223 -0.027 0.000 2.509 86 L HA -0.046 4.294 4.340 -0.000 0.000 0.222 86 L C 2.078 178.928 176.870 -0.033 0.000 1.123 86 L CA 0.833 55.622 54.840 -0.084 0.000 0.856 86 L CB -0.317 41.646 42.059 -0.161 0.000 0.985 86 L HN 0.595 nan 8.230 nan 0.000 0.456 87 K N -0.561 119.846 120.400 0.011 0.000 2.591 87 K HA -0.247 4.073 4.320 -0.000 0.000 0.197 87 K C 0.154 176.713 176.600 -0.069 0.000 1.048 87 K CA 1.730 57.967 56.287 -0.083 0.000 0.926 87 K CB -0.300 32.231 32.500 0.051 0.000 0.769 87 K HN 0.308 nan 8.250 nan 0.000 0.503 88 D N -0.341 120.030 120.400 -0.049 0.000 2.520 88 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 88 D C -0.235 176.003 176.300 -0.104 0.000 1.186 88 D CA 0.028 54.008 54.000 -0.034 0.000 0.821 88 D CB 0.353 41.155 40.800 0.003 0.000 1.072 88 D HN 0.122 nan 8.370 nan 0.000 0.518 89 M N 1.619 121.082 119.600 -0.228 0.000 2.821 89 M HA 0.322 4.802 4.480 -0.000 0.000 0.305 89 M C 1.331 177.417 176.300 -0.357 0.000 1.466 89 M CA -0.101 54.896 55.300 -0.506 0.000 1.526 89 M CB -0.891 31.030 32.600 -1.131 0.000 1.321 89 M HN 0.029 nan 8.290 nan 0.000 0.492 90 G N 2.904 111.641 108.800 -0.104 0.000 2.564 90 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.309 90 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.309 90 G C 0.883 175.859 174.900 0.127 0.000 1.320 90 G CA 0.360 45.498 45.100 0.063 0.000 0.941 90 G HN 0.620 nan 8.290 nan 0.000 0.543 91 I N -0.717 119.973 120.570 0.199 0.000 2.145 91 I HA -0.130 4.040 4.170 -0.000 0.000 0.244 91 I C 2.477 178.724 176.117 0.217 0.000 1.075 91 I CA 2.659 64.075 61.300 0.193 0.000 1.332 91 I CB -1.093 37.033 38.000 0.210 0.000 1.033 91 I HN 0.476 nan 8.210 nan 0.000 0.410 92 F N 1.675 121.765 119.950 0.233 0.000 2.095 92 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 92 F C 2.443 178.276 175.800 0.056 0.000 1.104 92 F CA 1.870 60.027 58.000 0.262 0.000 1.232 92 F CB -0.833 38.411 39.000 0.406 0.000 0.987 92 F HN 0.077 nan 8.300 nan 0.000 0.475 93 G N 0.123 109.040 108.800 0.195 0.000 2.552 93 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 93 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 93 G C 1.486 176.258 174.900 -0.213 0.000 1.240 93 G CA 0.942 46.011 45.100 -0.051 0.000 0.796 93 G HN 0.331 nan 8.290 nan 0.000 0.568 94 E N 1.058 121.232 120.200 -0.044 0.000 2.037 94 E HA -0.216 4.134 4.350 -0.000 0.000 0.214 94 E C 2.389 179.003 176.600 0.023 0.000 1.041 94 E CA 1.158 57.603 56.400 0.074 0.000 0.872 94 E CB -0.845 28.963 29.700 0.179 0.000 0.785 94 E HN 0.312 nan 8.360 nan 0.000 0.476 95 N N 0.727 119.376 118.700 -0.085 0.000 2.122 95 N HA -0.249 4.491 4.740 -0.000 0.000 0.199 95 N C 1.897 177.070 175.510 -0.561 0.000 1.007 95 N CA 1.665 54.522 53.050 -0.323 0.000 0.892 95 N CB -0.469 37.608 38.487 -0.684 0.000 1.050 95 N HN 0.217 nan 8.380 nan 0.000 0.468 96 M N -0.602 118.560 119.600 -0.730 0.000 2.143 96 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 96 M C 1.427 177.619 176.300 -0.180 0.000 1.071 96 M CA 1.730 56.685 55.300 -0.576 0.000 1.088 96 M CB -0.083 32.163 32.600 -0.590 0.000 1.360 96 M HN 0.151 nan 8.290 nan 0.000 0.404 97 F N -2.849 117.044 119.950 -0.094 0.000 2.505 97 F HA -0.056 4.471 4.527 -0.000 0.000 0.289 97 F C 1.552 177.271 175.800 -0.136 0.000 1.101 97 F CA -0.188 57.756 58.000 -0.093 0.000 1.446 97 F CB -0.070 38.842 39.000 -0.147 0.000 1.123 97 F HN -0.007 nan 8.300 nan 0.000 0.564 98 Y N -0.161 120.159 120.300 0.033 0.000 2.421 98 Y HA -0.113 4.436 4.550 -0.000 0.000 0.292 98 Y C 0.527 176.263 175.900 -0.273 0.000 1.136 98 Y CA 0.899 58.909 58.100 -0.150 0.000 1.255 98 Y CB -0.609 37.686 38.460 -0.274 0.000 0.991 98 Y HN 0.016 nan 8.280 nan 0.000 0.552 99 H N -3.779 115.357 119.070 0.109 0.000 2.651 99 H HA 0.164 4.720 4.556 -0.000 0.000 0.353 99 H C 0.283 175.732 175.328 0.201 0.000 1.178 99 H CA -0.706 55.419 56.048 0.128 0.000 1.224 99 H CB 0.710 30.517 29.762 0.075 0.000 1.702 99 H HN -0.114 nan 8.280 nan 0.000 0.550 100 Y N 0.824 121.262 120.300 0.230 0.000 2.262 100 Y HA 0.276 4.826 4.550 -0.000 0.000 0.295 100 Y C -0.293 175.719 175.900 0.186 0.000 1.121 100 Y CA 0.794 58.996 58.100 0.170 0.000 1.144 100 Y CB 0.164 38.703 38.460 0.132 0.000 1.043 100 Y HN 0.353 nan 8.280 nan 0.000 0.528 101 L N 1.086 122.305 121.223 -0.007 0.000 2.309 101 L HA 0.660 5.000 4.340 -0.000 0.000 0.282 101 L C 0.125 177.044 176.870 0.082 0.000 1.036 101 L CA -0.516 54.245 54.840 -0.133 0.000 0.806 101 L CB 1.505 43.435 42.059 -0.214 0.000 1.220 101 L HN 0.258 nan 8.230 nan 0.000 0.429 102 G N 2.097 110.947 108.800 0.084 0.000 2.696 102 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 102 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 102 G C -1.892 173.027 174.900 0.033 0.000 1.398 102 G CA -0.559 44.646 45.100 0.175 0.000 0.920 102 G HN 0.514 nan 8.290 nan 0.000 0.492 103 R N -0.031 120.395 120.500 -0.124 0.000 2.548 103 R HA 0.707 5.047 4.340 -0.000 0.000 0.280 103 R C -1.542 174.641 176.300 -0.194 0.000 1.061 103 R CA -0.462 55.501 56.100 -0.229 0.000 0.915 103 R CB 2.028 31.982 30.300 -0.578 0.000 1.210 103 R HN 0.890 nan 8.270 nan 0.000 0.442 104 S N 1.719 117.448 115.700 0.048 0.000 2.611 104 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 104 S C -1.598 172.776 174.600 -0.378 0.000 1.131 104 S CA -0.170 57.933 58.200 -0.161 0.000 0.826 104 S CB 1.535 64.696 63.200 -0.064 0.000 1.095 104 S HN 0.853 nan 8.310 nan 0.000 0.461 105 G N 1.138 109.569 108.800 -0.614 0.000 2.533 105 G HA2 0.795 4.755 3.960 -0.000 0.000 0.304 105 G HA3 0.795 4.755 3.960 -0.000 0.000 0.304 105 G C -1.986 172.392 174.900 -0.870 0.000 1.263 105 G CA -0.593 44.049 45.100 -0.763 0.000 0.964 105 G HN 0.653 nan 8.290 nan 0.000 0.479 106 Y N -1.302 118.822 120.300 -0.293 0.000 2.715 106 Y HA 0.766 5.316 4.550 -0.000 0.000 0.331 106 Y C 0.111 175.797 175.900 -0.357 0.000 1.197 106 Y CA -1.371 56.542 58.100 -0.311 0.000 1.079 106 Y CB 1.220 39.510 38.460 -0.283 0.000 1.298 106 Y HN 0.422 nan 8.280 nan 0.000 0.477 107 T N 2.515 117.004 114.554 -0.108 0.000 2.792 107 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 107 T C -0.783 173.921 174.700 0.006 0.000 0.990 107 T CA -0.448 61.572 62.100 -0.134 0.000 0.960 107 T CB 0.209 68.964 68.868 -0.188 0.000 0.939 107 T HN 0.404 nan 8.240 nan 0.000 0.439 108 I N 3.554 124.101 120.570 -0.038 0.000 2.382 108 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 108 I C -0.518 175.614 176.117 0.025 0.000 1.002 108 I CA -0.827 60.451 61.300 -0.037 0.000 1.135 108 I CB 1.123 39.027 38.000 -0.159 0.000 1.288 108 I HN 0.585 nan 8.210 nan 0.000 0.448 109 H N 6.071 125.079 119.070 -0.102 0.000 2.638 109 H HA 0.498 5.054 4.556 -0.000 0.000 0.317 109 H C -1.404 173.802 175.328 -0.204 0.000 1.006 109 H CA -0.534 55.422 56.048 -0.153 0.000 1.222 109 H CB 1.416 31.049 29.762 -0.215 0.000 1.419 109 H HN 0.284 nan 8.280 nan 0.000 0.489 110 V N 7.382 127.034 119.914 -0.437 0.000 2.333 110 V HA 0.207 4.326 4.120 -0.000 0.000 0.274 110 V C -0.109 175.671 176.094 -0.523 0.000 1.028 110 V CA -0.537 61.508 62.300 -0.426 0.000 0.851 110 V CB 0.893 32.555 31.823 -0.267 0.000 1.000 110 V HN 0.800 nan 8.190 nan 0.000 0.456 111 Q N 3.985 123.481 119.800 -0.507 0.000 2.215 111 Q HA 0.660 5.000 4.340 -0.000 0.000 0.256 111 Q C -0.460 175.426 176.000 -0.189 0.000 0.972 111 Q CA -0.743 54.837 55.803 -0.372 0.000 0.889 111 Q CB 2.275 30.810 28.738 -0.338 0.000 1.281 111 Q HN 0.660 nan 8.270 nan 0.000 0.456 112 C N 3.311 122.548 119.300 -0.104 0.000 2.854 112 C HA 0.183 4.643 4.460 -0.000 0.000 0.389 112 C C -1.118 173.870 174.990 -0.002 0.000 0.915 112 C CA -0.647 58.354 59.018 -0.028 0.000 1.236 112 C CB -0.496 27.265 27.740 0.035 0.000 1.505 112 C HN 1.013 nan 8.230 nan 0.000 0.542 113 N N 3.331 122.013 118.700 -0.030 0.000 2.424 113 N HA 0.762 5.502 4.740 -0.000 0.000 0.257 113 N C 0.236 175.696 175.510 -0.083 0.000 1.250 113 N CA 0.454 53.480 53.050 -0.040 0.000 0.946 113 N CB 1.892 40.353 38.487 -0.042 0.000 1.175 113 N HN 1.009 nan 8.380 nan 0.000 0.477 114 A N -0.073 122.668 122.820 -0.130 0.000 2.196 114 A HA 0.617 4.937 4.320 -0.000 0.000 0.174 114 A C -0.576 176.816 177.584 -0.321 0.000 1.272 114 A CA 0.327 52.176 52.037 -0.313 0.000 2.185 114 A CB 0.086 18.873 19.000 -0.356 0.000 2.596 114 A HN 1.060 nan 8.150 nan 0.000 1.043 115 S N -1.169 114.350 115.700 -0.302 0.000 2.586 115 S HA 0.379 4.849 4.470 -0.000 0.000 0.277 115 S C -0.648 174.097 174.600 0.242 0.000 1.131 115 S CA -0.019 58.195 58.200 0.024 0.000 0.848 115 S CB 1.141 64.438 63.200 0.161 0.000 1.091 115 S HN 0.500 nan 8.310 nan 0.000 0.453 116 K N 1.812 122.368 120.400 0.260 0.000 2.589 116 K HA 0.000 4.320 4.320 -0.000 0.000 0.195 116 K C -0.111 176.603 176.600 0.190 0.000 1.040 116 K CA 1.048 57.465 56.287 0.216 0.000 0.950 116 K CB -0.619 32.024 32.500 0.238 0.000 0.781 116 K HN 0.570 nan 8.250 nan 0.000 0.486 117 F N 0.331 120.388 119.950 0.180 0.000 2.879 117 F HA 0.249 4.775 4.527 -0.000 0.000 0.354 117 F C 0.245 176.004 175.800 -0.069 0.000 1.291 117 F CA -0.672 57.366 58.000 0.063 0.000 1.238 117 F CB 0.171 39.165 39.000 -0.009 0.000 1.005 117 F HN -0.028 nan 8.300 nan 0.000 0.508 118 H N -0.555 118.549 119.070 0.056 0.000 3.476 118 H HA 0.738 5.294 4.556 -0.000 0.000 0.317 118 H C -0.869 174.444 175.328 -0.025 0.000 1.674 118 H CA -0.982 55.068 56.048 0.003 0.000 1.247 118 H CB 1.155 30.902 29.762 -0.024 0.000 1.740 118 H HN 0.049 nan 8.280 nan 0.000 0.667 119 Q N -0.373 119.497 119.800 0.117 0.000 2.844 119 Q HA 0.530 4.870 4.340 -0.000 0.000 0.230 119 Q C -1.355 174.687 176.000 0.071 0.000 1.005 119 Q CA -0.520 55.324 55.803 0.068 0.000 1.020 119 Q CB 1.209 29.964 28.738 0.028 0.000 1.920 119 Q HN 1.030 nan 8.270 nan 0.000 0.488 120 G N 0.593 109.474 108.800 0.135 0.000 2.320 120 G HA2 0.655 4.614 3.960 -0.000 0.000 0.296 120 G HA3 0.655 4.614 3.960 -0.000 0.000 0.296 120 G C -1.512 173.582 174.900 0.324 0.000 1.306 120 G CA -0.050 45.216 45.100 0.277 0.000 0.836 120 G HN 0.745 nan 8.290 nan 0.000 0.517 121 T N 0.380 115.191 114.554 0.429 0.000 3.579 121 T HA 0.477 4.827 4.350 -0.000 0.000 0.360 121 T C -0.746 174.077 174.700 0.205 0.000 1.285 121 T CA -0.521 61.731 62.100 0.252 0.000 1.127 121 T CB 0.912 69.833 68.868 0.089 0.000 1.244 121 T HN 0.593 nan 8.240 nan 0.000 0.476 122 L N 3.144 124.469 121.223 0.170 0.000 2.334 122 L HA 0.694 5.034 4.340 -0.000 0.000 0.273 122 L C -0.465 176.571 176.870 0.276 0.000 1.013 122 L CA -1.243 53.653 54.840 0.092 0.000 0.816 122 L CB 1.820 43.842 42.059 -0.062 0.000 1.278 122 L HN 0.538 nan 8.230 nan 0.000 0.431 123 I N 2.648 123.371 120.570 0.255 0.000 2.355 123 I HA 0.301 4.470 4.170 -0.000 0.000 0.288 123 I C -0.627 175.554 176.117 0.108 0.000 0.999 123 I CA -0.713 60.752 61.300 0.274 0.000 1.163 123 I CB 1.809 39.975 38.000 0.277 0.000 1.316 123 I HN 0.198 nan 8.210 nan 0.000 0.454 124 V N 5.753 125.687 119.914 0.033 0.000 2.350 124 V HA 0.718 4.837 4.120 -0.000 0.000 0.276 124 V C 0.296 176.375 176.094 -0.026 0.000 1.028 124 V CA -0.436 61.865 62.300 0.003 0.000 0.860 124 V CB 1.170 32.975 31.823 -0.030 0.000 0.990 124 V HN 0.819 nan 8.190 nan 0.000 0.453 125 A N 5.510 128.313 122.820 -0.028 0.000 2.371 125 A HA 0.835 5.155 4.320 -0.000 0.000 0.311 125 A C -1.071 176.464 177.584 -0.081 0.000 1.068 125 A CA -0.575 51.426 52.037 -0.059 0.000 0.744 125 A CB 1.579 20.497 19.000 -0.137 0.000 1.239 125 A HN 0.788 nan 8.150 nan 0.000 0.435 126 L N 3.286 124.481 121.223 -0.047 0.000 2.296 126 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 126 L C -1.191 175.751 176.870 0.120 0.000 1.023 126 L CA -0.567 54.291 54.840 0.031 0.000 0.812 126 L CB 1.058 43.079 42.059 -0.063 0.000 1.223 126 L HN 0.669 nan 8.230 nan 0.000 0.421 127 I N 6.306 126.933 120.570 0.096 0.000 2.498 127 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 127 I C -2.386 173.690 176.117 -0.068 0.000 1.032 127 I CA -1.915 59.298 61.300 -0.146 0.000 1.073 127 I CB 2.822 40.323 38.000 -0.830 0.000 1.251 127 I HN 0.393 nan 8.210 nan 0.000 0.426 128 P HA 0.142 nan 4.420 nan 0.000 0.285 128 P C -0.899 176.271 177.300 -0.216 0.000 1.259 128 P CA 0.036 62.806 63.100 -0.551 0.000 0.794 128 P CB 0.928 32.314 31.700 -0.523 0.000 0.940 129 E N 0.431 120.517 120.200 -0.191 0.000 2.452 129 E HA -0.264 4.086 4.350 -0.000 0.000 0.155 129 E C -0.389 176.213 176.600 0.002 0.000 1.746 129 E CA 1.013 57.378 56.400 -0.058 0.000 0.636 129 E CB -2.379 27.285 29.700 -0.061 0.000 1.069 129 E HN 0.678 nan 8.360 nan 0.000 0.335 130 H N 1.257 120.243 119.070 -0.140 0.000 2.741 130 H HA 0.257 4.813 4.556 -0.000 0.000 0.282 130 H C 0.156 175.374 175.328 -0.182 0.000 1.122 130 H CA -0.406 55.527 56.048 -0.191 0.000 1.293 130 H CB 0.695 30.285 29.762 -0.286 0.000 1.415 130 H HN 0.216 nan 8.280 nan 0.000 0.472 131 Q N 6.874 126.659 119.800 -0.025 0.000 2.421 131 Q HA 0.175 4.515 4.340 -0.000 0.000 0.242 131 Q C -0.097 175.796 176.000 -0.178 0.000 1.024 131 Q CA -0.973 54.762 55.803 -0.113 0.000 0.891 131 Q CB 0.377 29.084 28.738 -0.052 0.000 1.222 131 Q HN 0.624 nan 8.270 nan 0.000 0.483 132 I N 1.303 121.697 120.570 -0.294 0.000 3.378 132 I HA 0.410 4.580 4.170 -0.000 0.000 0.284 132 I C 0.332 176.391 176.117 -0.097 0.000 1.157 132 I CA -0.414 60.739 61.300 -0.244 0.000 1.193 132 I CB 0.036 37.888 38.000 -0.247 0.000 1.461 132 I HN 0.584 nan 8.210 nan 0.000 0.674 133 A N 1.460 124.248 122.820 -0.053 0.000 2.371 133 A HA 0.608 4.928 4.320 -0.000 0.000 0.311 133 A C -0.074 177.493 177.584 -0.028 0.000 1.068 133 A CA -0.533 51.482 52.037 -0.036 0.000 0.744 133 A CB 0.951 19.929 19.000 -0.037 0.000 1.239 133 A HN 0.757 nan 8.150 nan 0.000 0.435 134 S N 1.017 116.700 115.700 -0.029 0.000 2.579 134 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 134 S C 0.723 175.292 174.600 -0.052 0.000 1.345 134 S CA 0.068 58.244 58.200 -0.039 0.000 1.031 134 S CB 1.209 64.381 63.200 -0.047 0.000 0.892 134 S HN 1.688 nan 8.310 nan 0.000 0.529 135 A N 2.016 124.796 122.820 -0.066 0.000 2.929 135 A HA 0.548 4.868 4.320 -0.000 0.000 0.279 135 A C 0.007 177.536 177.584 -0.091 0.000 1.418 135 A CA -0.460 51.538 52.037 -0.065 0.000 1.035 135 A CB -0.865 18.097 19.000 -0.063 0.000 1.047 135 A HN 0.732 nan 8.150 nan 0.000 0.609 136 L N -0.833 120.319 121.223 -0.118 0.000 2.341 136 L HA 0.474 4.814 4.340 -0.000 0.000 0.254 136 L C -0.505 176.255 176.870 -0.184 0.000 1.040 136 L CA -1.414 53.281 54.840 -0.241 0.000 0.837 136 L CB 1.941 43.824 42.059 -0.292 0.000 1.425 136 L HN 0.594 nan 8.230 nan 0.000 0.414 137 H N -0.568 118.495 119.070 -0.013 0.000 2.487 137 H HA 0.795 5.351 4.556 -0.000 0.000 0.333 137 H C 0.279 175.602 175.328 -0.009 0.000 1.114 137 H CA -0.199 55.843 56.048 -0.010 0.000 1.310 137 H CB 1.150 30.908 29.762 -0.007 0.000 1.462 137 H HN 0.833 nan 8.280 nan 0.000 0.516 138 G N 1.497 110.357 108.800 0.101 0.000 2.757 138 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.638 138 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.638 138 G C -0.596 174.314 174.900 0.016 0.000 1.344 138 G CA -0.544 44.590 45.100 0.057 0.000 0.855 138 G HN 0.972 nan 8.290 nan 0.000 0.537 139 N N 0.030 118.737 118.700 0.013 0.000 2.396 139 N HA 0.268 5.008 4.740 -0.000 0.000 0.287 139 N C 0.178 175.683 175.510 -0.008 0.000 1.316 139 N CA 0.987 54.039 53.050 0.003 0.000 0.972 139 N CB -0.031 38.460 38.487 0.006 0.000 1.341 139 N HN 1.744 nan 8.380 nan 0.000 0.487 140 V N 1.836 121.741 119.914 -0.015 0.000 2.971 140 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 140 V C -0.964 175.119 176.094 -0.017 0.000 1.130 140 V CA -1.031 61.253 62.300 -0.026 0.000 0.964 140 V CB 2.151 33.941 31.823 -0.055 0.000 1.029 140 V HN 0.501 nan 8.190 nan 0.000 0.427 141 N N 1.573 120.267 118.700 -0.009 0.000 3.100 141 N HA 0.763 5.503 4.740 -0.000 0.000 0.344 141 N C -1.344 174.171 175.510 0.008 0.000 1.413 141 N CA -0.253 52.799 53.050 0.004 0.000 0.752 141 N CB 2.169 40.668 38.487 0.019 0.000 1.519 141 N HN 0.697 nan 8.380 nan 0.000 0.620 142 V N -0.078 119.856 119.914 0.034 0.000 2.628 142 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 142 V C 0.568 176.734 176.094 0.120 0.000 1.045 142 V CA -0.956 61.380 62.300 0.061 0.000 0.905 142 V CB 1.359 33.223 31.823 0.068 0.000 0.997 142 V HN 0.719 nan 8.190 nan 0.000 0.436 143 G N 0.808 109.720 108.800 0.186 0.000 2.353 143 G HA2 0.305 4.265 3.960 -0.000 0.000 0.284 143 G HA3 0.305 4.265 3.960 -0.000 0.000 0.284 143 G C 0.166 175.275 174.900 0.348 0.000 1.172 143 G CA -0.099 45.173 45.100 0.286 0.000 0.854 143 G HN 0.816 nan 8.290 nan 0.000 0.485 144 Y N 2.940 123.315 120.300 0.124 0.000 1.977 144 Y HA -0.394 4.156 4.550 -0.000 0.000 0.264 144 Y C 2.667 178.606 175.900 0.064 0.000 1.167 144 Y CA 2.499 60.627 58.100 0.047 0.000 1.102 144 Y CB -0.003 38.408 38.460 -0.082 0.000 0.948 144 Y HN 0.567 nan 8.280 nan 0.000 0.489 145 N N -0.551 118.385 118.700 0.394 0.000 2.242 145 N HA -0.283 4.457 4.740 -0.000 0.000 0.193 145 N C 1.360 176.785 175.510 -0.142 0.000 1.000 145 N CA 2.198 55.298 53.050 0.084 0.000 0.885 145 N CB -0.701 37.667 38.487 -0.197 0.000 0.988 145 N HN 0.566 nan 8.380 nan 0.000 0.444 146 Y N 0.070 120.476 120.300 0.176 0.000 2.517 146 Y HA 0.029 4.579 4.550 -0.000 0.000 0.281 146 Y C 2.113 178.119 175.900 0.177 0.000 1.125 146 Y CA 0.838 59.019 58.100 0.135 0.000 1.283 146 Y CB 0.100 38.623 38.460 0.107 0.000 1.042 146 Y HN 0.084 nan 8.280 nan 0.000 0.547 147 T N -3.724 111.029 114.554 0.331 0.000 3.223 147 T HA 0.166 4.516 4.350 -0.000 0.000 0.259 147 T C -0.296 174.511 174.700 0.177 0.000 1.015 147 T CA 0.005 62.298 62.100 0.321 0.000 0.908 147 T CB -0.548 68.460 68.868 0.233 0.000 1.054 147 T HN 0.220 nan 8.240 nan 0.000 0.567 148 H N 0.784 119.872 119.070 0.029 0.000 2.825 148 H HA 0.294 4.849 4.556 -0.000 0.000 0.226 148 H C -1.829 173.528 175.328 0.048 0.000 1.414 148 H CA -1.623 54.449 56.048 0.039 0.000 1.198 148 H CB 0.837 30.610 29.762 0.019 0.000 2.013 148 H HN 0.162 nan 8.280 nan 0.000 0.530 149 P HA -0.059 nan 4.420 nan 0.000 0.213 149 P C 0.893 178.219 177.300 0.043 0.000 1.170 149 P CA 2.018 65.112 63.100 -0.010 0.000 0.902 149 P CB 0.835 32.447 31.700 -0.147 0.000 0.789 150 G N -0.046 108.800 108.800 0.077 0.000 2.362 150 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.517 150 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.517 150 G C 0.524 175.508 174.900 0.141 0.000 1.256 150 G CA 0.148 45.313 45.100 0.108 0.000 1.027 150 G HN 0.325 nan 8.290 nan 0.000 0.491 151 E N -0.713 119.559 120.200 0.120 0.000 2.444 151 E HA -0.183 4.167 4.350 -0.000 0.000 0.204 151 E C 1.924 178.663 176.600 0.231 0.000 1.049 151 E CA 2.381 58.868 56.400 0.145 0.000 0.872 151 E CB -0.549 29.182 29.700 0.051 0.000 0.791 151 E HN 0.672 nan 8.360 nan 0.000 0.548 152 T N -1.608 113.035 114.554 0.149 0.000 2.852 152 T HA 0.315 4.665 4.350 -0.000 0.000 0.256 152 T C 1.285 175.966 174.700 -0.032 0.000 1.038 152 T CA 0.258 62.410 62.100 0.086 0.000 1.141 152 T CB -0.319 68.547 68.868 -0.002 0.000 0.869 152 T HN 0.589 nan 8.240 nan 0.000 0.439 153 G N 1.333 109.967 108.800 -0.276 0.000 2.631 153 G HA2 0.035 3.995 3.960 -0.000 0.000 0.504 153 G HA3 0.035 3.995 3.960 -0.000 0.000 0.504 153 G C -0.828 173.617 174.900 -0.758 0.000 1.306 153 G CA -0.506 44.025 45.100 -0.948 0.000 0.897 153 G HN 0.709 nan 8.290 nan 0.000 0.520 154 R N 0.229 120.070 120.500 -1.098 0.000 2.439 154 R HA 0.639 4.979 4.340 -0.000 0.000 0.310 154 R C -0.081 175.790 176.300 -0.715 0.000 0.955 154 R CA -0.256 55.280 56.100 -0.939 0.000 0.853 154 R CB 1.321 30.694 30.300 -1.545 0.000 1.171 154 R HN 0.846 nan 8.270 nan 0.000 0.449 155 E N 2.759 122.748 120.200 -0.353 0.000 2.250 155 E HA 0.340 4.690 4.350 -0.000 0.000 0.265 155 E C -0.973 175.486 176.600 -0.235 0.000 1.033 155 E CA -0.975 55.279 56.400 -0.242 0.000 0.888 155 E CB 1.343 30.996 29.700 -0.079 0.000 1.151 155 E HN 0.406 nan 8.360 nan 0.000 0.412 156 V N 3.419 123.141 119.914 -0.320 0.000 2.322 156 V HA 0.220 4.339 4.120 -0.000 0.000 0.258 156 V C -0.650 175.296 176.094 -0.246 0.000 1.074 156 V CA -0.268 61.869 62.300 -0.272 0.000 0.909 156 V CB -0.166 31.426 31.823 -0.384 0.000 1.090 156 V HN 0.508 nan 8.190 nan 0.000 0.486 157 K N 3.420 123.719 120.400 -0.169 0.000 2.274 157 K HA 0.787 5.107 4.320 -0.000 0.000 0.262 157 K C -0.177 176.354 176.600 -0.115 0.000 0.961 157 K CA -0.373 55.840 56.287 -0.124 0.000 0.833 157 K CB 2.213 34.664 32.500 -0.082 0.000 1.102 157 K HN 0.604 nan 8.250 nan 0.000 0.436 158 A N 4.109 126.865 122.820 -0.107 0.000 2.540 158 A HA 0.259 4.579 4.320 -0.000 0.000 0.340 158 A C -0.527 177.020 177.584 -0.061 0.000 1.424 158 A CA -0.392 51.591 52.037 -0.090 0.000 0.940 158 A CB -0.401 18.541 19.000 -0.098 0.000 1.149 158 A HN 0.905 nan 8.150 nan 0.000 0.505 159 E N 1.620 121.790 120.200 -0.051 0.000 2.415 159 E HA 0.116 4.466 4.350 -0.000 0.000 0.287 159 E C -0.440 176.141 176.600 -0.032 0.000 1.068 159 E CA -0.081 56.297 56.400 -0.037 0.000 0.732 159 E CB -1.763 27.918 29.700 -0.031 0.000 1.168 159 E HN 1.138 nan 8.360 nan 0.000 0.418 160 T N 0.005 114.538 114.554 -0.035 0.000 0.542 160 T HA -0.262 4.088 4.350 -0.000 0.000 0.774 160 T C 0.190 174.871 174.700 -0.032 0.000 0.992 160 T CA 0.790 62.869 62.100 -0.035 0.000 4.077 160 T CB -0.061 68.791 68.868 -0.027 0.000 2.303 160 T HN 0.574 nan 8.240 nan 0.000 0.398 161 R N 2.255 122.729 120.500 -0.044 0.000 3.287 161 R HA 0.855 5.195 4.340 -0.000 0.000 0.221 161 R C -0.028 176.252 176.300 -0.032 0.000 1.684 161 R CA -0.945 55.133 56.100 -0.038 0.000 0.976 161 R CB -0.004 30.251 30.300 -0.074 0.000 2.102 161 R HN 0.680 nan 8.270 nan 0.000 0.541 162 L N 1.091 122.295 121.223 -0.031 0.000 2.381 162 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 162 L C -0.068 176.783 176.870 -0.031 0.000 0.997 162 L CA -0.915 53.924 54.840 -0.002 0.000 0.818 162 L CB 1.365 43.463 42.059 0.064 0.000 1.310 162 L HN 0.451 nan 8.230 nan 0.000 0.416 163 N N 0.624 119.315 118.700 -0.016 0.000 2.693 163 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 163 N C -2.146 173.305 175.510 -0.098 0.000 1.033 163 N CA 0.447 53.483 53.050 -0.023 0.000 0.747 163 N CB -1.075 37.430 38.487 0.031 0.000 0.964 163 N HN 0.545 nan 8.380 nan 0.000 0.540 164 P HA 0.102 nan 4.420 nan 0.000 0.256 164 P C -0.265 176.949 177.300 -0.142 0.000 1.688 164 P CA 0.556 63.554 63.100 -0.169 0.000 1.162 164 P CB -0.043 31.584 31.700 -0.121 0.000 1.870 165 D N 1.419 121.727 120.400 -0.153 0.000 2.656 165 D HA 0.006 4.646 4.640 -0.000 0.000 0.384 165 D C 0.548 176.780 176.300 -0.113 0.000 1.347 165 D CA -0.037 53.890 54.000 -0.123 0.000 0.970 165 D CB -0.493 40.251 40.800 -0.093 0.000 1.549 165 D HN 0.288 nan 8.370 nan 0.000 0.401 166 L N 0.384 121.513 121.223 -0.158 0.000 3.229 166 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 166 L C -0.079 176.654 176.870 -0.229 0.000 1.239 166 L CA -0.108 54.653 54.840 -0.132 0.000 1.035 166 L CB 0.675 42.681 42.059 -0.089 0.000 1.408 166 L HN -0.199 nan 8.230 nan 0.000 0.593 167 Q N 2.388 122.042 119.800 -0.244 0.000 2.241 167 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 167 Q C -2.274 173.676 176.000 -0.083 0.000 0.917 167 Q CA -1.941 53.722 55.803 -0.232 0.000 0.919 167 Q CB 1.647 30.243 28.738 -0.236 0.000 1.237 167 Q HN -0.040 nan 8.270 nan 0.000 0.434 168 P HA -0.010 nan 4.420 nan 0.000 0.272 168 P C 0.139 177.449 177.300 0.017 0.000 1.223 168 P CA -0.171 62.966 63.100 0.063 0.000 0.784 168 P CB 0.741 32.571 31.700 0.217 0.000 0.923 169 T N 0.667 115.209 114.554 -0.021 0.000 2.701 169 T HA 0.019 4.369 4.350 -0.000 0.000 0.303 169 T C 0.737 175.352 174.700 -0.142 0.000 1.030 169 T CA -0.019 62.033 62.100 -0.080 0.000 1.010 169 T CB -0.124 68.681 68.868 -0.104 0.000 1.007 169 T HN 0.367 nan 8.240 nan 0.000 0.532 170 E N 1.516 121.610 120.200 -0.178 0.000 2.989 170 E HA 0.131 4.481 4.350 -0.000 0.000 0.207 170 E C -0.555 175.885 176.600 -0.267 0.000 0.989 170 E CA -0.164 56.087 56.400 -0.248 0.000 1.186 170 E CB 0.529 30.136 29.700 -0.155 0.000 1.141 170 E HN 0.547 nan 8.360 nan 0.000 0.454 171 E N 1.048 121.068 120.200 -0.300 0.000 2.360 171 E HA 0.060 4.410 4.350 -0.000 0.000 0.253 171 E C 1.089 177.665 176.600 -0.039 0.000 1.189 171 E CA -0.466 55.933 56.400 -0.003 0.000 1.252 171 E CB -0.441 29.251 29.700 -0.013 0.000 1.408 171 E HN 0.474 nan 8.360 nan 0.000 0.464 172 Y N 0.417 120.503 120.300 -0.357 0.000 2.029 172 Y HA -0.346 4.204 4.550 -0.000 0.000 0.269 172 Y C 1.987 178.008 175.900 0.202 0.000 1.201 172 Y CA 1.394 59.493 58.100 -0.002 0.000 1.115 172 Y CB -1.062 37.532 38.460 0.223 0.000 0.945 172 Y HN 0.398 nan 8.280 nan 0.000 0.497 173 W N 2.143 123.212 121.300 -0.384 0.000 2.462 173 W HA -0.117 4.543 4.660 -0.000 0.000 0.261 173 W C 0.382 176.854 176.519 -0.078 0.000 1.210 173 W CA 0.632 57.750 57.345 -0.379 0.000 1.175 173 W CB -1.204 27.978 29.460 -0.463 0.000 1.137 173 W HN 0.278 nan 8.180 nan 0.000 0.599 174 L N 1.995 122.880 121.223 -0.564 0.000 3.110 174 L HA 0.160 4.500 4.340 -0.000 0.000 0.266 174 L C 0.680 177.484 176.870 -0.111 0.000 1.257 174 L CA -0.224 54.311 54.840 -0.508 0.000 1.038 174 L CB -0.949 40.660 42.059 -0.750 0.000 1.395 174 L HN -0.082 nan 8.230 nan 0.000 0.566 175 N N 0.961 119.724 118.700 0.105 0.000 2.678 175 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 175 N C 0.410 176.246 175.510 0.543 0.000 1.136 175 N CA 1.492 54.718 53.050 0.293 0.000 0.757 175 N CB -1.285 37.247 38.487 0.076 0.000 1.135 175 N HN 0.517 nan 8.380 nan 0.000 0.565 176 F N -1.812 118.099 119.950 -0.065 0.000 2.988 176 F HA -0.281 4.246 4.527 -0.000 0.000 0.287 176 F C 0.865 176.593 175.800 -0.120 0.000 0.781 176 F CA 0.933 58.875 58.000 -0.097 0.000 1.221 176 F CB -1.429 37.456 39.000 -0.193 0.000 1.392 176 F HN 0.307 nan 8.300 nan 0.000 0.425 177 D N -1.404 119.036 120.400 0.066 0.000 2.557 177 D HA 0.274 4.914 4.640 -0.000 0.000 0.317 177 D C 1.051 177.335 176.300 -0.027 0.000 1.403 177 D CA 0.739 54.749 54.000 0.016 0.000 0.886 177 D CB 0.220 41.057 40.800 0.062 0.000 1.363 177 D HN 0.634 nan 8.370 nan 0.000 0.458 178 G N 0.678 109.430 108.800 -0.080 0.000 2.134 178 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 178 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 178 G C 0.259 175.107 174.900 -0.087 0.000 0.993 178 G CA 0.341 45.382 45.100 -0.099 0.000 0.669 178 G HN 0.903 nan 8.290 nan 0.000 0.519 179 T N -1.650 112.855 114.554 -0.081 0.000 2.926 179 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 179 T C -0.388 174.255 174.700 -0.094 0.000 1.054 179 T CA -1.046 61.023 62.100 -0.051 0.000 1.015 179 T CB 2.342 71.216 68.868 0.011 0.000 1.167 179 T HN 0.593 nan 8.240 nan 0.000 0.526 180 L N 1.831 123.020 121.223 -0.057 0.000 2.295 180 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 180 L C -0.050 176.817 176.870 -0.005 0.000 1.035 180 L CA -0.984 53.822 54.840 -0.056 0.000 0.806 180 L CB 0.786 42.837 42.059 -0.013 0.000 1.214 180 L HN 0.643 nan 8.230 nan 0.000 0.426 181 L N 3.296 124.519 121.223 0.000 0.000 2.525 181 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 181 L C 1.031 177.930 176.870 0.049 0.000 1.218 181 L CA 1.536 56.396 54.840 0.033 0.000 0.878 181 L CB 0.276 42.357 42.059 0.038 0.000 1.127 181 L HN 0.844 nan 8.230 nan 0.000 0.492 182 G N 3.104 111.936 108.800 0.054 0.000 2.296 182 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.188 182 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.188 182 G C 0.593 175.519 174.900 0.043 0.000 1.000 182 G CA 0.164 45.301 45.100 0.061 0.000 0.672 182 G HN 0.602 nan 8.290 nan 0.000 0.483 183 N N -0.092 118.628 118.700 0.034 0.000 2.160 183 N HA 0.222 4.962 4.740 -0.000 0.000 0.226 183 N C 1.462 176.998 175.510 0.044 0.000 1.256 183 N CA 0.114 53.176 53.050 0.021 0.000 0.890 183 N CB 0.644 39.142 38.487 0.018 0.000 1.116 183 N HN 0.357 nan 8.380 nan 0.000 0.517 184 I N 1.704 122.300 120.570 0.044 0.000 2.454 184 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 184 I C 2.061 178.189 176.117 0.019 0.000 1.156 184 I CA 1.426 62.772 61.300 0.076 0.000 1.433 184 I CB -0.571 37.422 38.000 -0.012 0.000 1.082 184 I HN 0.145 nan 8.210 nan 0.000 0.432 185 T N -1.258 113.179 114.554 -0.195 0.000 2.897 185 T HA -0.234 4.116 4.350 -0.000 0.000 0.271 185 T C 1.923 176.447 174.700 -0.294 0.000 1.084 185 T CA 1.309 63.056 62.100 -0.589 0.000 1.123 185 T CB -1.048 67.567 68.868 -0.421 0.000 0.865 185 T HN 0.337 nan 8.240 nan 0.000 0.496 186 I N 0.463 120.963 120.570 -0.117 0.000 2.908 186 I HA 0.119 4.289 4.170 -0.000 0.000 0.271 186 I C -0.141 175.838 176.117 -0.230 0.000 1.275 186 I CA 0.077 61.267 61.300 -0.184 0.000 1.446 186 I CB -0.578 37.227 38.000 -0.324 0.000 1.092 186 I HN 0.189 nan 8.210 nan 0.000 0.482 187 F N 0.188 120.098 119.950 -0.066 0.000 2.572 187 F HA 0.521 5.048 4.527 -0.000 0.000 0.342 187 F C -2.039 173.779 175.800 0.030 0.000 1.064 187 F CA -2.929 55.055 58.000 -0.028 0.000 1.008 187 F CB -0.476 38.497 39.000 -0.044 0.000 1.303 187 F HN -0.334 nan 8.300 nan 0.000 0.492 188 P HA 0.133 nan 4.420 nan 0.000 0.267 188 P C -1.174 176.184 177.300 0.097 0.000 1.209 188 P CA 0.646 63.743 63.100 -0.005 0.000 0.763 188 P CB 0.139 31.734 31.700 -0.176 0.000 0.816 189 H N 1.338 120.322 119.070 -0.143 0.000 3.037 189 H HA 0.465 5.021 4.556 -0.000 0.000 0.336 189 H C -1.633 173.548 175.328 -0.245 0.000 1.323 189 H CA -0.805 55.126 56.048 -0.196 0.000 1.159 189 H CB 0.967 30.584 29.762 -0.240 0.000 1.882 189 H HN 0.319 nan 8.280 nan 0.000 0.535 190 Q N 0.394 119.998 119.800 -0.327 0.000 2.587 190 Q HA 0.532 4.872 4.340 -0.000 0.000 0.293 190 Q C -1.414 174.439 176.000 -0.244 0.000 1.083 190 Q CA -0.979 54.635 55.803 -0.316 0.000 0.792 190 Q CB 2.984 31.632 28.738 -0.150 0.000 1.484 190 Q HN 0.353 nan 8.270 nan 0.000 0.446 191 F N 0.781 120.749 119.950 0.029 0.000 2.532 191 F HA 0.531 5.058 4.527 -0.000 0.000 0.321 191 F C -0.258 175.569 175.800 0.045 0.000 1.089 191 F CA -0.721 57.316 58.000 0.062 0.000 0.926 191 F CB 1.320 40.368 39.000 0.079 0.000 1.168 191 F HN 0.253 nan 8.300 nan 0.000 0.459 192 I N 2.730 123.474 120.570 0.290 0.000 2.355 192 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 192 I C -0.572 175.657 176.117 0.187 0.000 0.999 192 I CA -0.372 61.038 61.300 0.182 0.000 1.163 192 I CB 1.423 39.502 38.000 0.132 0.000 1.316 192 I HN 0.588 nan 8.210 nan 0.000 0.454 193 N N 7.046 125.832 118.700 0.144 0.000 2.776 193 N HA 0.305 5.045 4.740 -0.000 0.000 0.245 193 N C 1.132 176.704 175.510 0.103 0.000 1.121 193 N CA -0.407 52.712 53.050 0.116 0.000 0.852 193 N CB 0.786 39.308 38.487 0.059 0.000 1.142 193 N HN 0.618 nan 8.380 nan 0.000 0.514 194 L N 1.608 122.909 121.223 0.130 0.000 2.251 194 L HA -0.371 3.969 4.340 -0.000 0.000 0.226 194 L C 2.454 179.362 176.870 0.063 0.000 1.103 194 L CA 2.037 56.933 54.840 0.094 0.000 0.827 194 L CB -0.657 41.460 42.059 0.097 0.000 0.907 194 L HN 0.632 nan 8.230 nan 0.000 0.449 195 R N -1.164 119.370 120.500 0.056 0.000 2.280 195 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 195 R C 1.570 177.888 176.300 0.030 0.000 1.043 195 R CA 1.264 57.384 56.100 0.033 0.000 1.006 195 R CB -0.199 30.111 30.300 0.016 0.000 0.885 195 R HN 0.219 nan 8.270 nan 0.000 0.467 196 S N -0.041 115.683 115.700 0.041 0.000 3.064 196 S HA 0.156 4.626 4.470 -0.000 0.000 0.170 196 S C 0.237 174.864 174.600 0.044 0.000 0.713 196 S CA -0.126 58.097 58.200 0.040 0.000 0.891 196 S CB -0.301 62.925 63.200 0.044 0.000 0.772 196 S HN 0.599 nan 8.310 nan 0.000 0.701 197 N N 1.650 120.383 118.700 0.055 0.000 2.294 197 N HA 0.160 4.900 4.740 -0.000 0.000 0.275 197 N C -0.239 175.302 175.510 0.052 0.000 1.291 197 N CA 0.280 53.362 53.050 0.053 0.000 0.933 197 N CB 0.043 38.567 38.487 0.062 0.000 1.096 197 N HN 0.537 nan 8.380 nan 0.000 0.525 198 N N -2.584 116.143 118.700 0.045 0.000 2.127 198 N HA 0.060 4.800 4.740 -0.000 0.000 0.229 198 N C -1.636 173.878 175.510 0.006 0.000 1.374 198 N CA -0.346 52.722 53.050 0.031 0.000 0.763 198 N CB 0.287 38.785 38.487 0.018 0.000 1.269 198 N HN 0.644 nan 8.380 nan 0.000 0.516 199 S N -1.002 114.707 115.700 0.014 0.000 2.580 199 S HA 0.799 5.269 4.470 -0.000 0.000 0.281 199 S C -1.612 172.994 174.600 0.009 0.000 1.129 199 S CA -0.402 57.776 58.200 -0.038 0.000 0.862 199 S CB 0.927 64.124 63.200 -0.004 0.000 1.090 199 S HN 0.687 nan 8.310 nan 0.000 0.451 200 A N 1.487 124.280 122.820 -0.045 0.000 2.350 200 A HA 1.007 5.327 4.320 -0.000 0.000 0.318 200 A C -0.406 177.211 177.584 0.055 0.000 1.132 200 A CA -0.869 51.166 52.037 -0.004 0.000 0.811 200 A CB 1.665 20.640 19.000 -0.040 0.000 1.313 200 A HN 1.356 nan 8.150 nan 0.000 0.454 201 T N 0.675 115.248 114.554 0.032 0.000 3.237 201 T HA 0.516 4.866 4.350 -0.000 0.000 0.319 201 T C -1.269 173.396 174.700 -0.058 0.000 1.037 201 T CA -0.072 62.056 62.100 0.046 0.000 1.048 201 T CB 0.771 69.685 68.868 0.076 0.000 1.081 201 T HN 0.428 nan 8.240 nan 0.000 0.455 202 I N 3.056 123.567 120.570 -0.099 0.000 2.545 202 I HA 0.624 4.794 4.170 -0.000 0.000 0.292 202 I C -1.278 174.705 176.117 -0.223 0.000 1.040 202 I CA -0.953 60.242 61.300 -0.175 0.000 1.068 202 I CB 1.823 39.699 38.000 -0.207 0.000 1.251 202 I HN 0.557 nan 8.210 nan 0.000 0.424 203 I N 5.936 126.333 120.570 -0.289 0.000 2.418 203 I HA 0.783 4.953 4.170 -0.000 0.000 0.287 203 I C -0.197 175.670 176.117 -0.417 0.000 1.008 203 I CA -0.529 60.537 61.300 -0.391 0.000 1.104 203 I CB 1.658 39.324 38.000 -0.557 0.000 1.264 203 I HN 0.543 nan 8.210 nan 0.000 0.438 204 A N 8.035 130.590 122.820 -0.443 0.000 2.371 204 A HA 0.984 5.304 4.320 -0.000 0.000 0.311 204 A C -2.751 174.620 177.584 -0.355 0.000 1.068 204 A CA -1.564 50.208 52.037 -0.442 0.000 0.744 204 A CB 1.737 20.259 19.000 -0.795 0.000 1.239 204 A HN 0.460 nan 8.150 nan 0.000 0.435 205 P HA 0.192 nan 4.420 nan 0.000 0.293 205 P C -1.097 176.230 177.300 0.045 0.000 1.304 205 P CA -0.318 62.721 63.100 -0.102 0.000 0.767 205 P CB 0.570 32.271 31.700 0.001 0.000 1.247 206 Y N 0.299 120.537 120.300 -0.103 0.000 2.383 206 Y HA 0.363 4.913 4.550 -0.000 0.000 0.344 206 Y C -0.773 175.174 175.900 0.078 0.000 0.986 206 Y CA -0.103 57.993 58.100 -0.007 0.000 1.175 206 Y CB 0.258 38.637 38.460 -0.134 0.000 1.152 206 Y HN -0.036 nan 8.280 nan 0.000 0.511 207 V N 7.404 127.244 119.914 -0.123 0.000 2.448 207 V HA 0.504 4.623 4.120 -0.000 0.000 0.295 207 V C -0.569 175.304 176.094 -0.368 0.000 1.025 207 V CA -0.817 61.409 62.300 -0.122 0.000 0.859 207 V CB 1.312 33.098 31.823 -0.060 0.000 0.988 207 V HN 0.878 nan 8.190 nan 0.000 0.431 208 N N 3.140 121.759 118.700 -0.134 0.000 4.455 208 N HA 0.155 4.895 4.740 -0.000 0.000 0.204 208 N C -0.175 175.378 175.510 0.070 0.000 1.182 208 N CA 0.137 53.143 53.050 -0.073 0.000 0.916 208 N CB 1.764 40.170 38.487 -0.136 0.000 1.543 208 N HN 0.643 nan 8.380 nan 0.000 0.536 209 A N 0.827 123.682 122.820 0.058 0.000 2.268 209 A HA 0.393 4.713 4.320 -0.000 0.000 0.221 209 A C 0.456 178.091 177.584 0.084 0.000 1.287 209 A CA 0.831 52.903 52.037 0.060 0.000 0.902 209 A CB -0.945 18.075 19.000 0.033 0.000 0.877 209 A HN 1.060 nan 8.150 nan 0.000 0.487 210 V N -6.433 113.560 119.914 0.132 0.000 3.077 210 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 210 V C -2.483 173.677 176.094 0.109 0.000 1.276 210 V CA -1.680 60.684 62.300 0.107 0.000 0.993 210 V CB 1.201 33.081 31.823 0.094 0.000 1.076 210 V HN 0.103 nan 8.190 nan 0.000 0.434 211 P HA -0.137 nan 4.420 nan 0.000 0.214 211 P C 0.331 177.508 177.300 -0.204 0.000 1.164 211 P CA 2.071 65.127 63.100 -0.074 0.000 0.942 211 P CB 0.024 31.693 31.700 -0.050 0.000 0.791 212 M N -2.852 116.681 119.600 -0.111 0.000 2.550 212 M HA 0.381 4.861 4.480 -0.000 0.000 0.292 212 M C -0.878 175.422 176.300 0.001 0.000 1.221 212 M CA -0.772 54.455 55.300 -0.122 0.000 0.873 212 M CB 2.815 35.323 32.600 -0.152 0.000 1.727 212 M HN -0.249 nan 8.290 nan 0.000 0.459 213 D N -0.097 120.340 120.400 0.062 0.000 2.566 213 D HA 0.386 5.026 4.640 -0.000 0.000 0.254 213 D C -1.226 175.074 176.300 0.001 0.000 1.090 213 D CA -0.260 53.770 54.000 0.051 0.000 1.034 213 D CB 2.348 43.224 40.800 0.128 0.000 1.434 213 D HN 0.475 nan 8.370 nan 0.000 0.509 214 S N 1.049 116.769 115.700 0.034 0.000 2.481 214 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 214 S C 1.653 176.366 174.600 0.189 0.000 1.247 214 S CA -0.484 57.775 58.200 0.098 0.000 1.053 214 S CB 0.136 63.481 63.200 0.242 0.000 0.925 214 S HN 0.343 nan 8.310 nan 0.000 0.491 215 M N 4.453 124.174 119.600 0.202 0.000 2.202 215 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 215 M C 2.092 178.576 176.300 0.308 0.000 1.063 215 M CA 1.453 56.892 55.300 0.232 0.000 1.097 215 M CB -1.105 31.608 32.600 0.189 0.000 1.382 215 M HN 0.784 nan 8.290 nan 0.000 0.413 216 R N -0.038 120.682 120.500 0.366 0.000 2.052 216 R HA -0.017 4.322 4.340 -0.000 0.000 0.226 216 R C 1.670 178.234 176.300 0.439 0.000 1.145 216 R CA 1.560 57.926 56.100 0.444 0.000 0.952 216 R CB -0.077 30.456 30.300 0.389 0.000 0.847 216 R HN 0.213 nan 8.270 nan 0.000 0.431 217 S N 0.060 115.986 115.700 0.376 0.000 2.727 217 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 217 S C -0.106 174.712 174.600 0.363 0.000 0.963 217 S CA 0.212 58.626 58.200 0.356 0.000 0.950 217 S CB -0.503 62.874 63.200 0.295 0.000 0.779 217 S HN 0.502 nan 8.310 nan 0.000 0.532 218 H N 0.286 119.486 119.070 0.217 0.000 3.123 218 H HA 0.278 4.834 4.556 -0.000 0.000 0.346 218 H C -1.959 173.435 175.328 0.111 0.000 1.138 218 H CA -0.876 55.253 56.048 0.136 0.000 1.273 218 H CB 0.593 30.420 29.762 0.108 0.000 1.926 218 H HN 0.071 nan 8.280 nan 0.000 0.524 219 N N 4.491 123.443 118.700 0.421 0.000 2.558 219 N HA 0.089 4.829 4.740 -0.000 0.000 0.242 219 N C 0.432 176.008 175.510 0.111 0.000 0.979 219 N CA -0.709 52.437 53.050 0.160 0.000 0.931 219 N CB 0.942 39.474 38.487 0.075 0.000 1.122 219 N HN 0.535 nan 8.380 nan 0.000 0.508 220 N N 0.958 119.549 118.700 -0.182 0.000 2.061 220 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 220 N C 0.173 175.458 175.510 -0.374 0.000 1.030 220 N CA 1.522 54.374 53.050 -0.330 0.000 0.856 220 N CB -0.033 38.199 38.487 -0.426 0.000 1.023 220 N HN 0.532 nan 8.380 nan 0.000 0.424 221 W N 0.131 121.446 121.300 0.024 0.000 2.537 221 W HA 0.553 5.213 4.660 -0.000 0.000 0.591 221 W C 0.129 176.664 176.519 0.026 0.000 1.460 221 W CA -0.361 57.001 57.345 0.029 0.000 1.308 221 W CB 0.202 29.691 29.460 0.048 0.000 3.071 221 W HN -0.313 nan 8.180 nan 0.000 0.738 222 S N 0.594 116.503 115.700 0.349 0.000 2.462 222 S HA 0.179 4.649 4.470 -0.000 0.000 0.334 222 S C -1.968 172.736 174.600 0.175 0.000 0.733 222 S CA -0.845 57.482 58.200 0.213 0.000 0.766 222 S CB -0.569 62.711 63.200 0.134 0.000 1.105 222 S HN 0.343 nan 8.310 nan 0.000 0.505 223 L N 5.990 127.353 121.223 0.233 0.000 2.326 223 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 223 L C -0.790 176.260 176.870 0.300 0.000 1.092 223 L CA 0.230 55.186 54.840 0.193 0.000 0.810 223 L CB 1.378 43.520 42.059 0.139 0.000 1.153 223 L HN 0.443 nan 8.230 nan 0.000 0.439 224 V N 6.414 126.424 119.914 0.160 0.000 2.709 224 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 224 V C -0.341 175.877 176.094 0.207 0.000 1.062 224 V CA -0.504 61.900 62.300 0.173 0.000 0.901 224 V CB 1.939 33.721 31.823 -0.068 0.000 1.003 224 V HN 0.615 nan 8.190 nan 0.000 0.425 225 I N 5.545 126.320 120.570 0.342 0.000 2.478 225 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 225 I C -1.338 174.997 176.117 0.362 0.000 1.042 225 I CA -0.491 61.008 61.300 0.331 0.000 1.067 225 I CB 2.034 40.270 38.000 0.394 0.000 1.233 225 I HN 0.304 nan 8.210 nan 0.000 0.431 226 I N 7.255 127.965 120.570 0.233 0.000 2.478 226 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 226 I C -2.590 173.600 176.117 0.122 0.000 1.042 226 I CA -2.722 58.694 61.300 0.194 0.000 1.067 226 I CB 1.745 39.865 38.000 0.201 0.000 1.233 226 I HN 0.179 nan 8.210 nan 0.000 0.431 227 P HA 0.239 nan 4.420 nan 0.000 0.274 227 P C 0.827 178.208 177.300 0.134 0.000 1.291 227 P CA -0.019 63.097 63.100 0.027 0.000 0.815 227 P CB 0.822 32.524 31.700 0.003 0.000 0.897 228 I N 3.116 123.767 120.570 0.135 0.000 3.226 228 I HA 0.033 4.203 4.170 -0.000 0.000 0.277 228 I C -0.151 176.035 176.117 0.114 0.000 1.243 228 I CA 0.710 62.078 61.300 0.112 0.000 1.459 228 I CB 0.280 38.338 38.000 0.095 0.000 1.093 228 I HN 0.209 nan 8.210 nan 0.000 0.453 229 C N 3.617 123.019 119.300 0.169 0.000 2.383 229 C HA 0.399 4.859 4.460 -0.000 0.000 0.330 229 C C -2.345 172.813 174.990 0.280 0.000 1.168 229 C CA -1.449 57.677 59.018 0.179 0.000 1.374 229 C CB 1.033 28.853 27.740 0.134 0.000 2.014 229 C HN 0.252 nan 8.230 nan 0.000 0.439 230 P HA -0.132 nan 4.420 nan 0.000 0.260 230 P C -0.431 176.996 177.300 0.212 0.000 1.147 230 P CA 0.202 63.441 63.100 0.231 0.000 0.758 230 P CB 0.553 32.332 31.700 0.131 0.000 0.744 231 L N 4.280 125.624 121.223 0.203 0.000 2.448 231 L HA 0.144 4.483 4.340 -0.000 0.000 0.278 231 L C 0.335 177.146 176.870 -0.098 0.000 1.201 231 L CA 0.304 55.074 54.840 -0.116 0.000 1.036 231 L CB -0.941 40.666 42.059 -0.755 0.000 1.325 231 L HN 0.285 nan 8.230 nan 0.000 0.441 232 E N 2.487 122.663 120.200 -0.040 0.000 2.250 232 E HA 0.685 5.035 4.350 -0.000 0.000 0.269 232 E C -0.278 176.272 176.600 -0.083 0.000 1.018 232 E CA -0.735 55.639 56.400 -0.044 0.000 0.873 232 E CB 1.782 31.472 29.700 -0.016 0.000 1.134 232 E HN 0.527 nan 8.360 nan 0.000 0.403 233 T N -0.690 113.800 114.554 -0.106 0.000 2.722 233 T HA 0.186 4.536 4.350 -0.000 0.000 0.314 233 T C -0.667 173.956 174.700 -0.128 0.000 1.675 233 T CA -0.514 61.471 62.100 -0.191 0.000 1.003 233 T CB 1.210 69.858 68.868 -0.366 0.000 1.602 233 T HN 0.255 nan 8.240 nan 0.000 0.496 234 S N 0.538 116.160 115.700 -0.130 0.000 2.578 234 S HA 0.333 4.803 4.470 -0.000 0.000 0.228 234 S C 0.678 175.233 174.600 -0.076 0.000 1.022 234 S CA -0.089 58.070 58.200 -0.068 0.000 0.967 234 S CB 0.534 63.722 63.200 -0.020 0.000 0.914 234 S HN 0.737 nan 8.310 nan 0.000 0.515 235 S N 1.352 116.975 115.700 -0.129 0.000 2.608 235 S HA 0.562 5.032 4.470 -0.000 0.000 0.261 235 S C 1.560 176.130 174.600 -0.049 0.000 1.314 235 S CA 0.121 58.266 58.200 -0.093 0.000 0.992 235 S CB 0.906 64.049 63.200 -0.096 0.000 0.935 235 S HN 0.344 nan 8.310 nan 0.000 0.564 236 A N 2.681 125.484 122.820 -0.028 0.000 1.883 236 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 236 A C 0.745 178.331 177.584 0.003 0.000 1.186 236 A CA 1.186 53.215 52.037 -0.013 0.000 0.624 236 A CB -0.866 18.127 19.000 -0.013 0.000 0.822 236 A HN 0.711 nan 8.150 nan 0.000 0.444 237 I N 1.113 121.700 120.570 0.027 0.000 2.379 237 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 237 I C 0.720 176.870 176.117 0.055 0.000 1.063 237 I CA 0.144 61.470 61.300 0.044 0.000 1.351 237 I CB 0.461 38.498 38.000 0.062 0.000 1.410 237 I HN 0.507 nan 8.210 nan 0.000 0.505 238 N N 2.973 121.685 118.700 0.019 0.000 2.351 238 N HA 0.174 4.914 4.740 -0.000 0.000 0.254 238 N C -0.731 174.767 175.510 -0.021 0.000 1.241 238 N CA -0.456 52.590 53.050 -0.006 0.000 0.883 238 N CB 0.584 39.060 38.487 -0.017 0.000 1.202 238 N HN 0.578 nan 8.380 nan 0.000 0.512 239 T N -0.734 113.815 114.554 -0.009 0.000 3.578 239 T HA 0.386 4.736 4.350 -0.000 0.000 0.329 239 T C -0.383 174.317 174.700 -0.000 0.000 0.913 239 T CA -0.861 61.237 62.100 -0.004 0.000 1.029 239 T CB 0.511 69.399 68.868 0.034 0.000 1.045 239 T HN 0.296 nan 8.240 nan 0.000 0.460 240 I N 0.870 121.427 120.570 -0.022 0.000 2.648 240 I HA 0.842 5.012 4.170 -0.000 0.000 0.304 240 I C -2.731 173.429 176.117 0.072 0.000 1.009 240 I CA -3.051 58.246 61.300 -0.005 0.000 1.114 240 I CB 2.295 40.257 38.000 -0.064 0.000 1.293 240 I HN 0.270 nan 8.210 nan 0.000 0.449 241 P HA 0.486 nan 4.420 nan 0.000 0.281 241 P C -1.007 176.308 177.300 0.024 0.000 1.264 241 P CA -0.411 62.711 63.100 0.036 0.000 0.824 241 P CB 2.209 33.910 31.700 0.001 0.000 1.092 242 I N 0.593 121.135 120.570 -0.047 0.000 2.447 242 I HA 0.272 4.441 4.170 -0.000 0.000 0.287 242 I C -0.104 175.912 176.117 -0.168 0.000 1.023 242 I CA -0.281 60.952 61.300 -0.112 0.000 1.083 242 I CB 2.199 40.065 38.000 -0.223 0.000 1.245 242 I HN 0.206 nan 8.210 nan 0.000 0.434 243 T N 6.677 121.124 114.554 -0.179 0.000 2.918 243 T HA 0.666 5.015 4.350 -0.000 0.000 0.286 243 T C -0.309 174.216 174.700 -0.291 0.000 1.026 243 T CA -0.476 61.500 62.100 -0.206 0.000 1.031 243 T CB 1.924 70.693 68.868 -0.165 0.000 1.046 243 T HN 0.265 nan 8.240 nan 0.000 0.479 244 I N 1.801 122.173 120.570 -0.330 0.000 2.466 244 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 244 I C -0.285 175.637 176.117 -0.325 0.000 1.026 244 I CA -0.608 60.448 61.300 -0.408 0.000 1.078 244 I CB 2.011 39.628 38.000 -0.638 0.000 1.249 244 I HN 0.499 nan 8.210 nan 0.000 0.429 245 S N 6.655 122.180 115.700 -0.292 0.000 2.482 245 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 245 S C -0.504 174.031 174.600 -0.108 0.000 1.091 245 S CA -0.522 57.540 58.200 -0.231 0.000 1.057 245 S CB 1.836 64.805 63.200 -0.384 0.000 1.031 245 S HN 0.363 nan 8.310 nan 0.000 0.485 246 I N 1.663 122.261 120.570 0.046 0.000 2.647 246 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 246 I C -0.576 175.668 176.117 0.211 0.000 1.078 246 I CA -0.439 60.919 61.300 0.096 0.000 1.048 246 I CB 2.353 40.254 38.000 -0.164 0.000 1.239 246 I HN 0.552 nan 8.210 nan 0.000 0.421 247 S N 6.438 122.149 115.700 0.018 0.000 2.733 247 S HA 0.583 5.053 4.470 -0.000 0.000 0.294 247 S C -2.751 171.731 174.600 -0.196 0.000 1.149 247 S CA -1.373 56.647 58.200 -0.301 0.000 1.034 247 S CB 1.669 64.248 63.200 -1.035 0.000 1.015 247 S HN 0.160 nan 8.310 nan 0.000 0.486 248 P HA 0.400 nan 4.420 nan 0.000 0.272 248 P C -0.894 176.345 177.300 -0.101 0.000 1.240 248 P CA -0.277 62.857 63.100 0.056 0.000 0.791 248 P CB 0.444 32.162 31.700 0.030 0.000 0.978 249 M N 0.558 120.066 119.600 -0.154 0.000 2.271 249 M HA 0.249 4.729 4.480 -0.000 0.000 0.285 249 M C -0.839 175.310 176.300 -0.251 0.000 1.059 249 M CA -0.433 54.760 55.300 -0.179 0.000 0.940 249 M CB 1.649 34.131 32.600 -0.196 0.000 1.636 249 M HN 0.398 nan 8.290 nan 0.000 0.460 250 C N 2.025 121.163 119.300 -0.269 0.000 4.234 250 C HA -0.090 4.370 4.460 -0.000 0.000 0.308 250 C C 0.912 175.487 174.990 -0.693 0.000 1.286 250 C CA 0.024 58.629 59.018 -0.688 0.000 2.102 250 C CB -3.159 24.090 27.740 -0.819 0.000 1.311 250 C HN 0.954 nan 8.230 nan 0.000 0.689 251 A N 0.813 123.384 122.820 -0.415 0.000 2.440 251 A HA 0.572 4.892 4.320 -0.000 0.000 0.251 251 A C 0.297 177.465 177.584 -0.692 0.000 1.089 251 A CA 0.369 52.132 52.037 -0.457 0.000 0.779 251 A CB 0.446 19.295 19.000 -0.250 0.000 1.022 251 A HN 0.725 nan 8.150 nan 0.000 0.492 252 E N 0.583 120.240 120.200 -0.905 0.000 2.308 252 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 252 E C -1.846 174.186 176.600 -0.947 0.000 0.890 252 E CA -0.302 55.627 56.400 -0.786 0.000 0.754 252 E CB 1.933 31.376 29.700 -0.429 0.000 1.207 252 E HN 0.499 nan 8.360 nan 0.000 0.426 253 F N 0.408 120.189 119.950 -0.283 0.000 2.563 253 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 253 F C 0.166 175.769 175.800 -0.329 0.000 1.076 253 F CA -0.721 57.014 58.000 -0.442 0.000 0.921 253 F CB 2.267 40.668 39.000 -0.999 0.000 1.209 253 F HN 0.200 nan 8.300 nan 0.000 0.462 254 S N -0.340 115.390 115.700 0.050 0.000 2.618 254 S HA 0.700 5.170 4.470 -0.000 0.000 0.277 254 S C -0.379 174.389 174.600 0.280 0.000 1.138 254 S CA -0.506 57.776 58.200 0.136 0.000 0.844 254 S CB 1.913 65.152 63.200 0.065 0.000 1.127 254 S HN 1.280 nan 8.310 nan 0.000 0.474 255 G N 0.914 109.876 108.800 0.270 0.000 2.438 255 G HA2 0.137 4.097 3.960 -0.000 0.000 0.272 255 G HA3 0.137 4.097 3.960 -0.000 0.000 0.272 255 G C -0.086 175.002 174.900 0.313 0.000 0.991 255 G CA -0.174 45.095 45.100 0.283 0.000 1.348 255 G HN 1.110 nan 8.290 nan 0.000 0.483 256 A N 2.671 125.646 122.820 0.259 0.000 2.309 256 A HA 0.971 5.291 4.320 -0.000 0.000 0.298 256 A C 0.758 178.371 177.584 0.047 0.000 1.165 256 A CA 0.606 52.699 52.037 0.093 0.000 0.821 256 A CB 0.975 20.016 19.000 0.068 0.000 1.102 256 A HN 1.741 nan 8.150 nan 0.000 0.500 257 R N 1.228 121.738 120.500 0.015 0.000 3.768 257 R HA 0.730 5.070 4.340 -0.000 0.000 0.220 257 R C -0.228 176.120 176.300 0.080 0.000 1.021 257 R CA 0.297 56.422 56.100 0.042 0.000 0.793 257 R CB -0.026 30.296 30.300 0.037 0.000 1.507 257 R HN 1.115 nan 8.270 nan 0.000 0.397 258 A N 1.250 124.100 122.820 0.050 0.000 2.287 258 A HA 0.428 4.748 4.320 -0.000 0.000 0.273 258 A C -0.277 177.250 177.584 -0.094 0.000 1.091 258 A CA -0.374 51.689 52.037 0.043 0.000 0.817 258 A CB 0.265 19.263 19.000 -0.003 0.000 1.069 258 A HN 0.547 nan 8.150 nan 0.000 0.492 259 K N 0.673 120.877 120.400 -0.326 0.000 2.339 259 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 259 K C 0.210 176.599 176.600 -0.352 0.000 1.050 259 K CA -0.192 55.673 56.287 -0.704 0.000 0.956 259 K CB 0.378 32.198 32.500 -1.134 0.000 0.990 259 K HN 0.727 nan 8.250 nan 0.000 0.475 260 R N 3.088 123.406 120.500 -0.303 0.000 2.536 260 R HA 0.154 4.494 4.340 -0.000 0.000 0.279 260 R C -0.474 175.588 176.300 -0.396 0.000 1.001 260 R CA -0.513 55.417 56.100 -0.283 0.000 1.027 260 R CB 0.965 31.127 30.300 -0.231 0.000 1.096 260 R HN 0.601 nan 8.270 nan 0.000 0.502 261 Q N 0.000 119.610 119.800 -0.316 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.616 55.803 -0.311 0.000 1.022 261 Q CB 0.000 28.620 28.738 -0.197 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481