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 2qsc_1_L DATA FIRST_RESID 1 DATA SEQUENCE NSVLTQSPSS LSASVGDRVT ITCQASQDIS NYLNWYQHKP GKAPKLLIYT DATA SEQUENCE ASNLETGVPS RFSGGGSGTH FSFTITSLQP EDAATYFCQQ YDNLDLSFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 2 S N 0.759 116.453 115.700 -0.010 0.000 2.505 2 S HA 0.420 4.887 4.470 -0.005 0.000 0.280 2 S C -0.244 174.348 174.600 -0.014 0.000 1.197 2 S CA -0.493 57.703 58.200 -0.007 0.000 1.138 2 S CB 1.023 64.216 63.200 -0.011 0.000 1.010 2 S HN 0.143 nan 8.310 nan 0.000 0.480 3 V N 4.567 124.481 119.914 -0.000 0.000 2.530 3 V HA 0.373 4.490 4.120 -0.005 0.000 0.282 3 V C -0.005 176.093 176.094 0.005 0.000 1.048 3 V CA -0.479 61.823 62.300 0.002 0.000 0.997 3 V CB 0.562 32.392 31.823 0.011 0.000 0.987 3 V HN 0.656 nan 8.190 nan 0.000 0.477 4 L N 4.159 125.383 121.223 0.001 0.000 2.313 4 L HA 0.537 4.874 4.340 -0.005 0.000 0.283 4 L C 0.079 176.964 176.870 0.026 0.000 1.013 4 L CA -0.217 54.625 54.840 0.002 0.000 0.816 4 L CB 2.005 44.043 42.059 -0.036 0.000 1.236 4 L HN 0.634 nan 8.230 nan 0.000 0.419 5 T N 2.331 116.907 114.554 0.035 0.000 2.756 5 T HA 0.297 4.644 4.350 -0.005 0.000 0.290 5 T C -0.426 174.320 174.700 0.078 0.000 0.985 5 T CA -0.429 61.702 62.100 0.052 0.000 0.955 5 T CB 1.301 70.195 68.868 0.043 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 Q N 2.598 122.463 119.800 0.107 0.000 2.293 6 Q HA 0.593 4.930 4.340 -0.005 0.000 0.261 6 Q C -0.704 175.394 176.000 0.163 0.000 0.960 6 Q CA -0.594 55.310 55.803 0.167 0.000 0.882 6 Q CB 0.909 29.771 28.738 0.205 0.000 1.275 6 Q HN 0.801 nan 8.270 nan 0.000 0.445 7 S N 3.658 119.468 115.700 0.184 0.000 2.540 7 S HA 0.719 5.186 4.470 -0.005 0.000 0.275 7 S C -2.869 171.832 174.600 0.168 0.000 1.123 7 S CA -1.313 56.980 58.200 0.154 0.000 0.907 7 S CB 2.065 65.338 63.200 0.121 0.000 1.081 7 S HN 0.487 nan 8.310 nan 0.000 0.476 8 P HA 0.278 nan 4.420 nan 0.000 0.276 8 P C 0.890 178.275 177.300 0.142 0.000 1.252 8 P CA -0.530 62.644 63.100 0.124 0.000 0.802 8 P CB 1.007 32.769 31.700 0.103 0.000 1.035 9 S N -0.688 115.085 115.700 0.122 0.000 2.414 9 S HA 0.050 4.517 4.470 -0.005 0.000 0.227 9 S C 0.905 175.586 174.600 0.134 0.000 1.022 9 S CA 0.499 58.776 58.200 0.128 0.000 0.958 9 S CB -0.409 62.851 63.200 0.101 0.000 0.797 9 S HN 0.439 nan 8.310 nan 0.000 0.493 10 S N 0.298 116.069 115.700 0.118 0.000 2.638 10 S HA 0.847 5.314 4.470 -0.005 0.000 0.302 10 S C -1.141 173.530 174.600 0.118 0.000 1.096 10 S CA -0.786 57.486 58.200 0.119 0.000 0.953 10 S CB 1.883 65.140 63.200 0.095 0.000 1.107 10 S HN 0.511 nan 8.310 nan 0.000 0.503 11 L N 1.307 122.604 121.223 0.123 0.000 2.787 11 L HA 0.556 4.893 4.340 -0.005 0.000 0.260 11 L C -1.478 175.462 176.870 0.117 0.000 0.921 11 L CA 0.053 54.959 54.840 0.111 0.000 0.984 11 L CB 1.799 43.926 42.059 0.114 0.000 1.519 11 L HN 0.657 nan 8.230 nan 0.000 0.452 12 S N 3.430 119.191 115.700 0.101 0.000 2.647 12 S HA 0.965 5.432 4.470 -0.005 0.000 0.300 12 S C -0.991 173.661 174.600 0.086 0.000 1.129 12 S CA 0.315 58.585 58.200 0.116 0.000 1.029 12 S CB 1.533 64.816 63.200 0.139 0.000 1.007 12 S HN 0.995 nan 8.310 nan 0.000 0.484 13 A N 3.319 126.182 122.820 0.072 0.000 2.587 13 A HA 0.827 5.144 4.320 -0.005 0.000 0.293 13 A C -0.234 177.361 177.584 0.019 0.000 1.087 13 A CA -0.695 51.364 52.037 0.036 0.000 0.692 13 A CB 1.482 20.487 19.000 0.009 0.000 1.291 13 A HN 0.693 nan 8.150 nan 0.000 0.407 14 S N -0.273 115.426 115.700 -0.001 0.000 2.624 14 S HA 0.442 4.909 4.470 -0.005 0.000 0.263 14 S C 0.628 175.206 174.600 -0.037 0.000 1.287 14 S CA -0.004 58.183 58.200 -0.023 0.000 0.990 14 S CB 0.970 64.156 63.200 -0.023 0.000 0.950 14 S HN 1.656 nan 8.310 nan 0.000 0.561 15 V N 0.038 119.923 119.914 -0.048 0.000 2.655 15 V HA 0.608 4.725 4.120 -0.005 0.000 0.300 15 V C 1.232 177.293 176.094 -0.056 0.000 1.044 15 V CA 0.233 62.501 62.300 -0.053 0.000 1.095 15 V CB -0.293 31.497 31.823 -0.054 0.000 0.952 15 V HN 1.299 nan 8.190 nan 0.000 0.485 16 G N 2.406 111.165 108.800 -0.068 0.000 2.225 16 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.254 16 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.254 16 G C 0.135 174.990 174.900 -0.074 0.000 0.988 16 G CA 0.340 45.397 45.100 -0.071 0.000 0.625 16 G HN 0.990 nan 8.290 nan 0.000 0.527 17 D N 0.338 120.696 120.400 -0.070 0.000 2.313 17 D HA 0.468 5.105 4.640 -0.005 0.000 0.247 17 D C 0.611 176.853 176.300 -0.096 0.000 1.094 17 D CA -0.383 53.576 54.000 -0.069 0.000 0.925 17 D CB 0.649 41.419 40.800 -0.050 0.000 1.188 17 D HN 0.324 nan 8.370 nan 0.000 0.430 18 R N 1.798 122.240 120.500 -0.097 0.000 2.368 18 R HA 0.551 4.888 4.340 -0.005 0.000 0.302 18 R C -1.348 174.880 176.300 -0.120 0.000 1.002 18 R CA -0.670 55.353 56.100 -0.127 0.000 0.929 18 R CB 1.113 31.341 30.300 -0.119 0.000 1.073 18 R HN 0.233 nan 8.270 nan 0.000 0.464 19 V N 2.935 122.752 119.914 -0.162 0.000 2.888 19 V HA 0.482 4.599 4.120 -0.005 0.000 0.309 19 V C -1.311 174.663 176.094 -0.199 0.000 1.114 19 V CA -0.339 61.876 62.300 -0.141 0.000 0.940 19 V CB 2.887 34.644 31.823 -0.111 0.000 1.021 19 V HN 0.902 nan 8.190 nan 0.000 0.426 20 T N 6.832 121.305 114.554 -0.136 0.000 2.879 20 T HA 0.610 4.957 4.350 -0.005 0.000 0.290 20 T C -0.575 174.097 174.700 -0.047 0.000 0.993 20 T CA -0.157 61.856 62.100 -0.145 0.000 0.975 20 T CB 1.202 70.010 68.868 -0.099 0.000 0.981 20 T HN 0.468 nan 8.240 nan 0.000 0.439 21 I N 2.263 122.811 120.570 -0.036 0.000 2.428 21 I HA 0.399 4.566 4.170 -0.005 0.000 0.296 21 I C 0.483 176.707 176.117 0.178 0.000 0.985 21 I CA -0.478 60.891 61.300 0.115 0.000 1.260 21 I CB 1.582 39.718 38.000 0.228 0.000 1.389 21 I HN 0.464 nan 8.210 nan 0.000 0.484 22 T N 4.722 119.440 114.554 0.272 0.000 2.823 22 T HA 0.349 4.696 4.350 -0.005 0.000 0.279 22 T C -1.097 173.832 174.700 0.382 0.000 0.998 22 T CA -0.335 61.960 62.100 0.325 0.000 0.994 22 T CB 1.261 70.276 68.868 0.245 0.000 0.960 22 T HN 0.646 nan 8.240 nan 0.000 0.448 23 C N 4.293 123.843 119.300 0.417 0.000 2.482 23 C HA 0.626 5.083 4.460 -0.005 0.000 0.317 23 C C -0.857 174.208 174.990 0.126 0.000 1.197 23 C CA -0.420 58.753 59.018 0.259 0.000 1.432 23 C CB 0.630 28.478 27.740 0.180 0.000 2.062 23 C HN 0.915 nan 8.230 nan 0.000 0.471 24 Q N 3.055 122.872 119.800 0.029 0.000 2.337 24 Q HA 0.719 5.056 4.340 -0.005 0.000 0.266 24 Q C -0.620 175.415 176.000 0.058 0.000 1.023 24 Q CA -0.377 55.416 55.803 -0.016 0.000 0.829 24 Q CB 2.223 30.897 28.738 -0.107 0.000 1.306 24 Q HN 0.904 nan 8.270 nan 0.000 0.449 25 A N 0.790 123.674 122.820 0.108 0.000 2.340 25 A HA 0.423 4.740 4.320 -0.005 0.000 0.331 25 A C 0.638 178.265 177.584 0.073 0.000 1.140 25 A CA -0.531 51.564 52.037 0.098 0.000 0.801 25 A CB 1.009 20.108 19.000 0.164 0.000 1.234 25 A HN 0.845 nan 8.150 nan 0.000 0.469 26 S N 0.867 116.598 115.700 0.051 0.000 2.561 26 S HA 0.092 4.559 4.470 -0.005 0.000 0.225 26 S C 0.512 175.141 174.600 0.048 0.000 0.977 26 S CA 0.547 58.773 58.200 0.043 0.000 0.926 26 S CB -0.196 63.023 63.200 0.030 0.000 0.769 26 S HN 0.722 nan 8.310 nan 0.000 0.533 27 Q N 0.370 120.207 119.800 0.062 0.000 2.456 27 Q HA 0.355 4.692 4.340 -0.005 0.000 0.284 27 Q C -1.907 174.148 176.000 0.091 0.000 1.061 27 Q CA -0.949 54.893 55.803 0.065 0.000 0.799 27 Q CB 1.398 30.170 28.738 0.056 0.000 1.445 27 Q HN 0.134 nan 8.270 nan 0.000 0.411 28 D N 1.858 122.307 120.400 0.083 0.000 2.389 28 D HA 0.061 4.698 4.640 -0.005 0.000 0.263 28 D C 0.093 176.471 176.300 0.131 0.000 1.255 28 D CA 0.267 54.325 54.000 0.096 0.000 0.914 28 D CB 0.366 41.206 40.800 0.067 0.000 1.116 28 D HN 0.545 nan 8.370 nan 0.000 0.502 29 I N 0.330 121.012 120.570 0.187 0.000 3.856 29 I HA 0.277 4.444 4.170 -0.005 0.000 0.330 29 I C 0.882 177.124 176.117 0.209 0.000 1.546 29 I CA -0.711 60.724 61.300 0.225 0.000 1.132 29 I CB -0.008 38.111 38.000 0.197 0.000 1.157 29 I HN 0.228 nan 8.210 nan 0.000 0.440 30 S N 2.500 118.271 115.700 0.119 0.000 4.155 30 S HA -0.340 4.127 4.470 -0.005 0.000 0.542 30 S C 0.996 175.606 174.600 0.016 0.000 1.863 30 S CA 2.051 60.227 58.200 -0.039 0.000 4.239 30 S CB -1.061 61.983 63.200 -0.260 0.000 0.331 30 S HN 0.810 nan 8.310 nan 0.000 0.461 31 N N 0.187 118.713 118.700 -0.289 0.000 2.194 31 N HA 0.184 4.921 4.740 -0.005 0.000 0.231 31 N C -0.926 174.494 175.510 -0.150 0.000 1.247 31 N CA 0.109 53.114 53.050 -0.075 0.000 0.884 31 N CB 0.551 38.964 38.487 -0.123 0.000 1.146 31 N HN 0.439 nan 8.380 nan 0.000 0.516 32 Y N 1.492 121.817 120.300 0.041 0.000 2.971 32 Y HA 0.297 4.843 4.550 -0.007 0.000 0.384 32 Y C 0.084 175.888 175.900 -0.160 0.000 1.166 32 Y CA -0.188 57.890 58.100 -0.036 0.000 1.973 32 Y CB -0.518 37.938 38.460 -0.006 0.000 2.082 32 Y HN 0.037 nan 8.280 nan 0.000 0.420 33 L N 1.817 122.919 121.223 -0.201 0.000 2.385 33 L HA 0.575 4.912 4.340 -0.005 0.000 0.273 33 L C -1.131 175.557 176.870 -0.304 0.000 0.990 33 L CA -0.447 54.127 54.840 -0.443 0.000 0.821 33 L CB 1.260 42.670 42.059 -1.081 0.000 1.279 33 L HN 0.169 nan 8.230 nan 0.000 0.412 34 N N 3.099 121.607 118.700 -0.320 0.000 2.292 34 N HA 0.469 5.206 4.740 -0.005 0.000 0.303 34 N C -1.828 173.367 175.510 -0.525 0.000 1.140 34 N CA -0.316 52.570 53.050 -0.273 0.000 0.788 34 N CB 1.635 40.048 38.487 -0.124 0.000 1.361 34 N HN 0.477 nan 8.380 nan 0.000 0.489 35 W N 0.821 121.857 121.300 -0.440 0.000 2.587 35 W HA 0.457 5.113 4.660 -0.006 0.000 0.324 35 W C -0.743 175.296 176.519 -0.799 0.000 1.040 35 W CA -0.506 56.514 57.345 -0.542 0.000 1.222 35 W CB 0.917 30.020 29.460 -0.594 0.000 1.381 35 W HN 0.367 nan 8.180 nan 0.000 0.483 36 Y N 1.286 121.306 120.300 -0.467 0.000 2.485 36 Y HA 0.387 4.933 4.550 -0.007 0.000 0.345 36 Y C 0.096 175.631 175.900 -0.609 0.000 0.998 36 Y CA -1.286 56.416 58.100 -0.664 0.000 1.059 36 Y CB 2.039 39.765 38.460 -1.223 0.000 1.234 36 Y HN 0.282 nan 8.280 nan 0.000 0.461 37 Q N 2.627 122.265 119.800 -0.271 0.000 2.274 37 Q HA 0.324 4.661 4.340 -0.005 0.000 0.260 37 Q C -1.692 174.259 176.000 -0.081 0.000 0.974 37 Q CA -0.651 54.926 55.803 -0.376 0.000 0.876 37 Q CB 1.364 29.876 28.738 -0.376 0.000 1.297 37 Q HN 0.887 nan 8.270 nan 0.000 0.446 38 H N 3.171 122.123 119.070 -0.196 0.000 3.018 38 H HA 0.356 4.910 4.556 -0.004 0.000 0.334 38 H C -1.365 173.930 175.328 -0.054 0.000 0.983 38 H CA -0.612 55.425 56.048 -0.019 0.000 1.363 38 H CB 1.261 31.120 29.762 0.163 0.000 1.668 38 H HN 0.545 nan 8.280 nan 0.000 0.513 39 K N 5.452 125.693 120.400 -0.264 0.000 2.123 39 K HA 0.316 4.633 4.320 -0.005 0.000 0.259 39 K C -2.485 173.853 176.600 -0.437 0.000 0.960 39 K CA -1.973 54.151 56.287 -0.271 0.000 0.872 39 K CB 1.486 33.917 32.500 -0.115 0.000 1.079 39 K HN 0.425 nan 8.250 nan 0.000 0.440 40 P HA -0.094 nan 4.420 nan 0.000 0.262 40 P C 0.605 177.818 177.300 -0.146 0.000 1.182 40 P CA 0.853 63.810 63.100 -0.239 0.000 0.761 40 P CB 0.634 32.268 31.700 -0.110 0.000 0.795 41 G N 2.514 111.258 108.800 -0.094 0.000 2.328 41 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.256 41 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.256 41 G C 0.381 175.291 174.900 0.015 0.000 1.014 41 G CA 0.272 45.361 45.100 -0.018 0.000 0.620 41 G HN 0.576 nan 8.290 nan 0.000 0.530 42 K N 0.805 121.203 120.400 -0.003 0.000 2.102 42 K HA 0.663 4.980 4.320 -0.005 0.000 0.244 42 K C 0.671 177.376 176.600 0.174 0.000 1.021 42 K CA -0.030 56.289 56.287 0.053 0.000 0.913 42 K CB 0.958 33.470 32.500 0.020 0.000 1.062 42 K HN 0.473 nan 8.250 nan 0.000 0.485 43 A N 2.504 125.402 122.820 0.131 0.000 2.363 43 A HA 0.330 4.647 4.320 -0.005 0.000 0.270 43 A C -2.248 175.439 177.584 0.173 0.000 1.121 43 A CA -1.359 50.750 52.037 0.119 0.000 0.800 43 A CB -0.230 18.806 19.000 0.060 0.000 1.052 43 A HN 0.371 nan 8.150 nan 0.000 0.493 44 P HA 0.166 nan 4.420 nan 0.000 0.267 44 P C -0.558 176.825 177.300 0.138 0.000 1.200 44 P CA 0.173 63.348 63.100 0.125 0.000 0.772 44 P CB 0.393 32.089 31.700 -0.008 0.000 0.855 45 K N 2.614 123.103 120.400 0.149 0.000 2.471 45 K HA 0.406 4.723 4.320 -0.005 0.000 0.252 45 K C -1.171 175.490 176.600 0.103 0.000 0.938 45 K CA -0.978 55.377 56.287 0.112 0.000 0.796 45 K CB 0.873 33.396 32.500 0.039 0.000 1.161 45 K HN 0.249 nan 8.250 nan 0.000 0.425 46 L N 6.224 127.504 121.223 0.096 0.000 2.361 46 L HA 0.189 4.526 4.340 -0.005 0.000 0.278 46 L C -0.175 176.594 176.870 -0.168 0.000 1.113 46 L CA 0.417 55.145 54.840 -0.187 0.000 0.849 46 L CB 0.434 42.432 42.059 -0.102 0.000 1.155 46 L HN 0.885 nan 8.230 nan 0.000 0.452 47 L N 4.918 125.988 121.223 -0.255 0.000 2.453 47 L HA 0.335 4.672 4.340 -0.005 0.000 0.190 47 L C 0.163 177.023 176.870 -0.016 0.000 1.093 47 L CA 0.120 54.873 54.840 -0.144 0.000 0.834 47 L CB 0.035 41.941 42.059 -0.255 0.000 1.090 47 L HN 0.452 nan 8.230 nan 0.000 0.489 48 I N 0.058 120.618 120.570 -0.016 0.000 2.436 48 I HA 0.219 4.386 4.170 -0.005 0.000 0.289 48 I C -1.136 175.011 176.117 0.050 0.000 1.010 48 I CA -0.833 60.508 61.300 0.067 0.000 1.098 48 I CB 1.808 39.923 38.000 0.191 0.000 1.266 48 I HN 0.002 nan 8.210 nan 0.000 0.434 49 Y N 2.989 123.284 120.300 -0.007 0.000 2.377 49 Y HA 0.571 5.120 4.550 -0.000 0.000 0.339 49 Y C 0.595 176.513 175.900 0.030 0.000 1.011 49 Y CA -1.364 56.723 58.100 -0.022 0.000 1.093 49 Y CB 1.202 39.646 38.460 -0.027 0.000 1.201 49 Y HN 0.739 nan 8.280 nan 0.000 0.455 50 T N 1.248 115.858 114.554 0.093 0.000 3.429 50 T HA -0.036 4.311 4.350 -0.005 0.000 0.417 50 T C 0.748 175.456 174.700 0.012 0.000 0.767 50 T CA 0.907 63.038 62.100 0.050 0.000 2.141 50 T CB -2.229 66.708 68.868 0.114 0.000 1.699 50 T HN 2.826 nan 8.240 nan 0.000 0.685 51 A N 1.091 123.965 122.820 0.089 0.000 1.344 51 A HA -0.257 4.060 4.320 -0.005 0.000 0.222 51 A C 2.093 179.797 177.584 0.200 0.000 0.364 51 A CA 2.774 54.959 52.037 0.246 0.000 1.096 51 A CB -2.392 16.788 19.000 0.301 0.000 1.468 51 A HN 2.536 nan 8.150 nan 0.000 0.722 52 S N -0.939 114.787 115.700 0.044 0.000 2.589 52 S HA 0.252 4.719 4.470 -0.005 0.000 0.235 52 S C 0.228 174.767 174.600 -0.101 0.000 1.051 52 S CA 0.319 58.521 58.200 0.004 0.000 0.978 52 S CB -0.041 63.160 63.200 0.003 0.000 0.929 52 S HN 0.712 nan 8.310 nan 0.000 0.523 53 N N 2.304 120.825 118.700 -0.298 0.000 2.488 53 N HA 0.341 5.078 4.740 -0.005 0.000 0.274 53 N C -0.929 174.346 175.510 -0.392 0.000 1.111 53 N CA -0.099 52.650 53.050 -0.502 0.000 0.974 53 N CB 1.247 39.071 38.487 -1.105 0.000 1.089 53 N HN 0.321 nan 8.380 nan 0.000 0.465 54 L N 1.694 122.848 121.223 -0.116 0.000 2.367 54 L HA 0.093 4.430 4.340 -0.005 0.000 0.275 54 L C 0.967 177.967 176.870 0.217 0.000 1.129 54 L CA -0.259 54.615 54.840 0.056 0.000 0.839 54 L CB 0.460 42.567 42.059 0.081 0.000 1.133 54 L HN 0.471 nan 8.230 nan 0.000 0.453 55 E N 1.972 122.330 120.200 0.265 0.000 2.373 55 E HA 0.116 4.463 4.350 -0.005 0.000 0.263 55 E C -0.267 176.421 176.600 0.147 0.000 1.073 55 E CA -0.469 56.082 56.400 0.252 0.000 0.894 55 E CB 0.876 30.672 29.700 0.159 0.000 1.008 55 E HN 0.553 nan 8.360 nan 0.000 0.420 56 T N 1.233 115.852 114.554 0.109 0.000 2.940 56 T HA 0.368 4.715 4.350 -0.005 0.000 0.309 56 T C 1.136 175.879 174.700 0.072 0.000 1.056 56 T CA 0.055 62.203 62.100 0.081 0.000 1.137 56 T CB 0.670 69.571 68.868 0.056 0.000 0.976 56 T HN 1.006 nan 8.240 nan 0.000 0.547 57 G N 1.327 110.170 108.800 0.072 0.000 2.176 57 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.253 57 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.253 57 G C 0.029 174.986 174.900 0.095 0.000 0.979 57 G CA -0.100 45.042 45.100 0.072 0.000 0.641 57 G HN 1.128 nan 8.290 nan 0.000 0.530 58 V N 3.244 123.226 119.914 0.114 0.000 2.370 58 V HA 0.514 4.631 4.120 -0.005 0.000 0.279 58 V C -1.046 175.171 176.094 0.205 0.000 1.029 58 V CA -1.454 60.946 62.300 0.166 0.000 0.870 58 V CB 1.494 33.400 31.823 0.138 0.000 0.984 58 V HN 0.261 nan 8.190 nan 0.000 0.451 59 P HA 0.169 nan 4.420 nan 0.000 0.272 59 P C 0.756 178.134 177.300 0.131 0.000 1.223 59 P CA -0.140 63.055 63.100 0.160 0.000 0.784 59 P CB 0.865 32.635 31.700 0.116 0.000 0.923 60 S N 0.983 116.706 115.700 0.039 0.000 2.440 60 S HA -0.173 4.294 4.470 -0.005 0.000 0.238 60 S C 1.841 176.396 174.600 -0.076 0.000 1.010 60 S CA 1.038 59.238 58.200 0.000 0.000 0.972 60 S CB -0.646 62.543 63.200 -0.019 0.000 0.774 60 S HN 0.570 nan 8.310 nan 0.000 0.501 61 R N 0.365 120.761 120.500 -0.173 0.000 2.153 61 R HA -0.161 4.176 4.340 -0.005 0.000 0.252 61 R C -0.385 175.613 176.300 -0.503 0.000 1.158 61 R CA 1.239 57.105 56.100 -0.389 0.000 0.975 61 R CB -0.245 29.716 30.300 -0.564 0.000 0.871 61 R HN 0.278 nan 8.270 nan 0.000 0.450 62 F N -0.511 119.394 119.950 -0.075 0.000 2.379 62 F HA 0.423 4.947 4.527 -0.005 0.000 0.332 62 F C 0.356 176.089 175.800 -0.113 0.000 1.096 62 F CA -0.300 57.635 58.000 -0.110 0.000 1.105 62 F CB 1.820 40.866 39.000 0.076 0.000 1.189 62 F HN -0.105 nan 8.300 nan 0.000 0.515 63 S N 0.664 116.356 115.700 -0.014 0.000 2.547 63 S HA 0.843 5.310 4.470 -0.005 0.000 0.270 63 S C -0.879 173.677 174.600 -0.072 0.000 1.150 63 S CA -0.328 57.838 58.200 -0.056 0.000 0.850 63 S CB 1.588 64.713 63.200 -0.124 0.000 1.118 63 S HN 1.103 nan 8.310 nan 0.000 0.461 64 G N 0.451 109.254 108.800 0.004 0.000 2.690 64 G HA2 0.807 4.764 3.960 -0.005 0.000 0.293 64 G HA3 0.807 4.764 3.960 -0.005 0.000 0.293 64 G C -0.390 174.565 174.900 0.092 0.000 1.399 64 G CA -0.173 44.965 45.100 0.063 0.000 0.890 64 G HN 1.260 nan 8.290 nan 0.000 0.485 65 G N -1.802 107.096 108.800 0.164 0.000 2.559 65 G HA2 0.936 4.893 3.960 -0.005 0.000 0.291 65 G HA3 0.936 4.893 3.960 -0.005 0.000 0.291 65 G C -0.064 174.948 174.900 0.188 0.000 1.424 65 G CA 0.536 45.718 45.100 0.136 0.000 0.786 65 G HN 2.348 nan 8.290 nan 0.000 0.485 66 G N -1.308 107.532 108.800 0.067 0.000 2.592 66 G HA2 0.548 4.505 3.960 -0.005 0.000 0.684 66 G HA3 0.548 4.505 3.960 -0.005 0.000 0.684 66 G C -0.175 174.599 174.900 -0.210 0.000 1.291 66 G CA 0.431 45.478 45.100 -0.088 0.000 0.891 66 G HN 2.794 nan 8.290 nan 0.000 0.544 67 S N -1.489 113.877 115.700 -0.557 0.000 2.614 67 S HA 0.902 5.369 4.470 -0.005 0.000 0.280 67 S C 0.878 175.194 174.600 -0.474 0.000 1.111 67 S CA 0.736 58.651 58.200 -0.475 0.000 0.847 67 S CB 1.206 64.331 63.200 -0.126 0.000 1.079 67 S HN 3.281 nan 8.310 nan 0.000 0.452 68 G N 1.738 110.405 108.800 -0.222 0.000 3.298 68 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.260 68 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.260 68 G C 0.918 175.831 174.900 0.022 0.000 1.681 68 G CA 1.101 46.161 45.100 -0.067 0.000 1.094 68 G HN 2.276 nan 8.290 nan 0.000 0.575 69 T N -2.659 111.871 114.554 -0.039 0.000 2.969 69 T HA 0.427 4.774 4.350 -0.005 0.000 0.250 69 T C 0.668 175.396 174.700 0.046 0.000 1.021 69 T CA 1.232 63.379 62.100 0.077 0.000 1.003 69 T CB 0.341 69.251 68.868 0.070 0.000 1.040 69 T HN 0.846 nan 8.240 nan 0.000 0.492 70 H N -0.208 118.723 119.070 -0.232 0.000 2.481 70 H HA 0.601 5.154 4.556 -0.005 0.000 0.333 70 H C -1.611 173.454 175.328 -0.438 0.000 1.066 70 H CA -0.965 54.986 56.048 -0.162 0.000 1.209 70 H CB 0.730 30.437 29.762 -0.092 0.000 1.445 70 H HN 0.175 nan 8.280 nan 0.000 0.488 71 F N 1.792 121.905 119.950 0.271 0.000 2.588 71 F HA 0.440 4.964 4.527 -0.005 0.000 0.310 71 F C -0.482 175.587 175.800 0.448 0.000 1.082 71 F CA -0.726 57.484 58.000 0.350 0.000 0.929 71 F CB 2.326 41.518 39.000 0.320 0.000 1.254 71 F HN 0.477 nan 8.300 nan 0.000 0.455 72 S N 1.508 117.545 115.700 0.562 0.000 2.549 72 S HA 0.777 5.244 4.470 -0.005 0.000 0.280 72 S C -1.561 173.090 174.600 0.084 0.000 1.109 72 S CA -0.721 57.670 58.200 0.319 0.000 0.905 72 S CB 2.348 65.656 63.200 0.180 0.000 1.081 72 S HN 0.536 nan 8.310 nan 0.000 0.477 73 F N 1.485 121.149 119.950 -0.477 0.000 2.507 73 F HA 0.660 5.184 4.527 -0.005 0.000 0.328 73 F C -0.967 174.551 175.800 -0.470 0.000 1.136 73 F CA -0.129 57.353 58.000 -0.863 0.000 0.930 73 F CB 1.748 39.476 39.000 -2.121 0.000 1.166 73 F HN 0.644 nan 8.300 nan 0.000 0.436 74 T N 7.643 121.666 114.554 -0.885 0.000 2.807 74 T HA 0.565 4.912 4.350 -0.005 0.000 0.279 74 T C -0.304 173.899 174.700 -0.829 0.000 0.993 74 T CA -0.400 61.276 62.100 -0.706 0.000 0.970 74 T CB 1.239 69.889 68.868 -0.363 0.000 0.950 74 T HN 0.446 nan 8.240 nan 0.000 0.441 75 I N 3.211 123.357 120.570 -0.707 0.000 2.330 75 I HA 0.257 4.424 4.170 -0.005 0.000 0.286 75 I C 0.387 176.268 176.117 -0.395 0.000 1.025 75 I CA -0.559 60.403 61.300 -0.564 0.000 1.197 75 I CB 1.011 38.719 38.000 -0.486 0.000 1.358 75 I HN 0.500 nan 8.210 nan 0.000 0.467 76 T N 3.828 118.169 114.554 -0.356 0.000 2.806 76 T HA 0.161 4.508 4.350 -0.005 0.000 0.290 76 T C 0.464 175.019 174.700 -0.241 0.000 0.966 76 T CA -0.281 61.668 62.100 -0.252 0.000 1.060 76 T CB 1.130 69.877 68.868 -0.202 0.000 0.927 76 T HN 0.678 nan 8.240 nan 0.000 0.485 77 S N 2.438 118.029 115.700 -0.180 0.000 3.727 77 S HA -0.137 4.330 4.470 -0.005 0.000 0.444 77 S C 0.308 174.809 174.600 -0.166 0.000 0.867 77 S CA -0.367 57.743 58.200 -0.150 0.000 1.324 77 S CB -1.413 61.707 63.200 -0.133 0.000 0.890 77 S HN 0.618 nan 8.310 nan 0.000 0.599 78 L N 3.204 124.338 121.223 -0.148 0.000 2.543 78 L HA 0.090 4.427 4.340 -0.005 0.000 0.285 78 L C 0.898 177.715 176.870 -0.088 0.000 1.236 78 L CA 0.491 55.256 54.840 -0.126 0.000 0.871 78 L CB 0.293 42.302 42.059 -0.083 0.000 1.121 78 L HN 0.531 nan 8.230 nan 0.000 0.501 79 Q N 3.551 123.314 119.800 -0.062 0.000 2.348 79 Q HA 0.316 4.653 4.340 -0.005 0.000 0.271 79 Q C -1.811 174.189 176.000 -0.000 0.000 1.067 79 Q CA -2.031 53.752 55.803 -0.033 0.000 0.839 79 Q CB 1.329 30.050 28.738 -0.028 0.000 1.354 79 Q HN 0.252 nan 8.270 nan 0.000 0.447 80 P HA -0.174 nan 4.420 nan 0.000 0.218 80 P C 0.890 178.202 177.300 0.019 0.000 1.146 80 P CA 1.206 64.299 63.100 -0.012 0.000 0.813 80 P CB 0.432 32.113 31.700 -0.032 0.000 0.778 81 E N -0.276 119.947 120.200 0.039 0.000 2.268 81 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 81 E C 0.590 177.270 176.600 0.133 0.000 0.995 81 E CA 0.777 57.219 56.400 0.070 0.000 0.836 81 E CB -0.225 29.520 29.700 0.076 0.000 0.763 81 E HN 0.249 nan 8.360 nan 0.000 0.491 82 D N 0.240 120.743 120.400 0.171 0.000 2.340 82 D HA 0.031 4.668 4.640 -0.005 0.000 0.220 82 D C 0.043 176.539 176.300 0.326 0.000 1.039 82 D CA 0.156 54.349 54.000 0.323 0.000 0.866 82 D CB 0.206 41.190 40.800 0.308 0.000 0.913 82 D HN 0.072 nan 8.370 nan 0.000 0.523 83 A N 1.004 123.933 122.820 0.182 0.000 2.535 83 A HA 0.452 4.769 4.320 -0.005 0.000 0.290 83 A C 0.467 178.129 177.584 0.130 0.000 1.270 83 A CA 0.294 52.422 52.037 0.152 0.000 0.937 83 A CB -0.346 18.690 19.000 0.061 0.000 1.096 83 A HN 0.203 nan 8.150 nan 0.000 0.534 84 A N 2.169 125.100 122.820 0.186 0.000 2.515 84 A HA 0.831 5.148 4.320 -0.005 0.000 0.299 84 A C -0.229 177.396 177.584 0.069 0.000 1.179 84 A CA -0.473 51.574 52.037 0.016 0.000 0.656 84 A CB 0.566 19.430 19.000 -0.226 0.000 1.306 84 A HN 0.606 nan 8.150 nan 0.000 0.459 85 T N 1.070 115.601 114.554 -0.037 0.000 2.771 85 T HA 0.604 4.951 4.350 -0.005 0.000 0.281 85 T C -1.584 173.127 174.700 0.018 0.000 0.982 85 T CA 0.345 62.519 62.100 0.124 0.000 0.978 85 T CB 0.139 69.114 68.868 0.180 0.000 0.930 85 T HN 0.324 nan 8.240 nan 0.000 0.447 86 Y N 3.770 124.225 120.300 0.258 0.000 2.335 86 Y HA 0.605 5.151 4.550 -0.006 0.000 0.338 86 Y C -0.147 175.929 175.900 0.294 0.000 0.977 86 Y CA -1.529 56.681 58.100 0.184 0.000 1.114 86 Y CB 0.831 39.386 38.460 0.157 0.000 1.182 86 Y HN 0.651 nan 8.280 nan 0.000 0.463 87 F N 1.574 121.697 119.950 0.289 0.000 2.576 87 F HA 0.818 5.342 4.527 -0.006 0.000 0.313 87 F C -0.555 175.342 175.800 0.160 0.000 1.078 87 F CA -1.913 56.223 58.000 0.227 0.000 0.921 87 F CB 0.368 39.449 39.000 0.135 0.000 1.232 87 F HN 0.558 nan 8.300 nan 0.000 0.459 88 C N 1.683 121.006 119.300 0.038 0.000 2.325 88 C HA 0.821 5.278 4.460 -0.005 0.000 0.370 88 C C -0.602 174.372 174.990 -0.027 0.000 1.217 88 C CA -0.497 58.236 59.018 -0.475 0.000 2.254 88 C CB 1.437 28.417 27.740 -1.266 0.000 2.282 88 C HN 1.116 nan 8.230 nan 0.000 0.564 89 Q N 1.220 120.891 119.800 -0.215 0.000 2.263 89 Q HA 0.268 4.605 4.340 -0.005 0.000 0.266 89 Q C -1.377 174.422 176.000 -0.334 0.000 1.002 89 Q CA -0.103 55.529 55.803 -0.285 0.000 0.790 89 Q CB 1.700 30.373 28.738 -0.109 0.000 1.272 89 Q HN 0.928 nan 8.270 nan 0.000 0.435 90 Q N 3.963 123.544 119.800 -0.365 0.000 2.279 90 Q HA 0.085 4.422 4.340 -0.005 0.000 0.256 90 Q C -1.745 174.163 176.000 -0.153 0.000 0.937 90 Q CA 0.011 55.672 55.803 -0.236 0.000 0.933 90 Q CB 0.721 29.344 28.738 -0.191 0.000 1.189 90 Q HN 0.760 nan 8.270 nan 0.000 0.417 91 Y N 4.270 124.481 120.300 -0.148 0.000 2.473 91 Y HA 0.159 4.710 4.550 0.002 0.000 0.345 91 Y C 0.271 176.096 175.900 -0.124 0.000 0.932 91 Y CA -1.238 56.784 58.100 -0.129 0.000 1.124 91 Y CB 0.242 38.644 38.460 -0.097 0.000 1.162 91 Y HN 0.809 nan 8.280 nan 0.000 0.629 92 D N 1.020 121.498 120.400 0.131 0.000 2.117 92 D HA -0.078 4.559 4.640 -0.005 0.000 0.198 92 D C -0.008 176.255 176.300 -0.062 0.000 0.982 92 D CA 1.607 55.607 54.000 -0.001 0.000 0.828 92 D CB 0.432 41.289 40.800 0.094 0.000 0.967 92 D HN 0.634 nan 8.370 nan 0.000 0.464 93 N N -2.316 116.416 118.700 0.053 0.000 3.046 93 N HA 0.108 4.845 4.740 -0.005 0.000 0.243 93 N C -1.030 174.485 175.510 0.009 0.000 1.452 93 N CA -0.760 52.326 53.050 0.061 0.000 0.882 93 N CB 0.474 38.959 38.487 -0.004 0.000 1.425 93 N HN -0.150 nan 8.380 nan 0.000 0.517 94 L N 0.541 121.765 121.223 0.001 0.000 2.949 94 L HA 0.048 4.385 4.340 -0.005 0.000 0.263 94 L C 0.206 177.020 176.870 -0.094 0.000 1.190 94 L CA 0.171 54.951 54.840 -0.100 0.000 1.022 94 L CB -1.219 40.812 42.059 -0.047 0.000 1.313 94 L HN 0.588 nan 8.230 nan 0.000 0.413 95 D N 0.470 120.834 120.400 -0.059 0.000 8.334 95 D HA -0.290 4.347 4.640 -0.005 0.000 0.194 95 D C 1.070 177.307 176.300 -0.106 0.000 2.171 95 D CA 1.173 55.137 54.000 -0.060 0.000 0.778 95 D CB -0.244 40.536 40.800 -0.033 0.000 0.647 95 D HN 0.381 nan 8.370 nan 0.000 0.881 96 L N 0.814 121.937 121.223 -0.165 0.000 2.706 96 L HA -0.116 4.221 4.340 -0.005 0.000 0.282 96 L C 0.655 177.351 176.870 -0.289 0.000 1.219 96 L CA 0.501 55.165 54.840 -0.293 0.000 0.935 96 L CB 0.196 41.992 42.059 -0.439 0.000 1.204 96 L HN 0.067 nan 8.230 nan 0.000 0.491 97 S N 3.329 118.802 115.700 -0.378 0.000 2.638 97 S HA 0.730 5.197 4.470 -0.005 0.000 0.274 97 S C -0.955 173.348 174.600 -0.494 0.000 1.157 97 S CA -0.946 57.080 58.200 -0.291 0.000 0.826 97 S CB 1.564 64.695 63.200 -0.115 0.000 1.139 97 S HN 0.331 nan 8.310 nan 0.000 0.474 98 F N 0.152 120.044 119.950 -0.095 0.000 2.577 98 F HA 0.751 5.275 4.527 -0.005 0.000 0.318 98 F C 1.097 176.865 175.800 -0.054 0.000 1.065 98 F CA -0.349 57.606 58.000 -0.075 0.000 0.929 98 F CB 1.839 40.754 39.000 -0.143 0.000 1.237 98 F HN 1.005 nan 8.300 nan 0.000 0.468 99 G N 0.013 108.920 108.800 0.177 0.000 2.634 99 G HA2 0.380 4.337 3.960 -0.005 0.000 0.255 99 G HA3 0.380 4.337 3.960 -0.005 0.000 0.255 99 G C 0.955 175.935 174.900 0.133 0.000 1.205 99 G CA -0.193 44.981 45.100 0.123 0.000 0.884 99 G HN 0.947 nan 8.290 nan 0.000 0.549 100 G N -1.091 107.775 108.800 0.111 0.000 2.509 100 G HA2 0.442 4.399 3.960 -0.005 0.000 0.218 100 G HA3 0.442 4.399 3.960 -0.005 0.000 0.218 100 G C 1.033 176.003 174.900 0.117 0.000 1.124 100 G CA 0.996 46.147 45.100 0.086 0.000 0.776 100 G HN 2.021 nan 8.290 nan 0.000 0.547 101 G N -2.073 106.849 108.800 0.203 0.000 2.663 101 G HA2 0.176 4.133 3.960 -0.005 0.000 0.686 101 G HA3 0.176 4.133 3.960 -0.005 0.000 0.686 101 G C -0.597 174.462 174.900 0.265 0.000 1.246 101 G CA -0.369 44.897 45.100 0.276 0.000 0.795 101 G HN 0.668 nan 8.290 nan 0.000 0.627 102 T N 1.920 116.670 114.554 0.326 0.000 2.840 102 T HA 0.525 4.872 4.350 -0.005 0.000 0.287 102 T C 0.116 175.003 174.700 0.311 0.000 0.991 102 T CA -0.718 61.560 62.100 0.297 0.000 0.964 102 T CB 1.446 70.506 68.868 0.321 0.000 0.954 102 T HN 0.626 nan 8.240 nan 0.000 0.438 103 K N 2.410 122.951 120.400 0.235 0.000 2.316 103 K HA 0.452 4.769 4.320 -0.005 0.000 0.289 103 K C -0.556 176.186 176.600 0.237 0.000 1.070 103 K CA -0.472 55.948 56.287 0.222 0.000 0.928 103 K CB 0.836 33.434 32.500 0.163 0.000 1.039 103 K HN 0.294 nan 8.250 nan 0.000 0.480 104 V N 3.745 123.835 119.914 0.293 0.000 2.350 104 V HA 0.133 4.250 4.120 -0.005 0.000 0.276 104 V C 0.130 176.358 176.094 0.224 0.000 1.028 104 V CA -0.547 61.914 62.300 0.267 0.000 0.860 104 V CB 1.079 33.108 31.823 0.343 0.000 0.990 104 V HN 0.727 nan 8.190 nan 0.000 0.453 105 E N 4.631 124.947 120.200 0.193 0.000 2.204 105 E HA 0.407 4.754 4.350 -0.005 0.000 0.276 105 E C -1.097 175.600 176.600 0.161 0.000 0.974 105 E CA -0.867 55.654 56.400 0.202 0.000 0.815 105 E CB 1.426 31.277 29.700 0.252 0.000 1.119 105 E HN 0.434 nan 8.360 nan 0.000 0.393 106 I N 3.993 124.639 120.570 0.126 0.000 2.312 106 I HA 0.149 4.316 4.170 -0.005 0.000 0.291 106 I C 0.331 176.466 176.117 0.029 0.000 1.031 106 I CA -0.507 60.823 61.300 0.050 0.000 1.293 106 I CB 0.503 38.495 38.000 -0.012 0.000 1.403 106 I HN 0.418 nan 8.210 nan 0.000 0.484 107 K N 7.102 127.523 120.400 0.036 0.000 2.368 107 K HA 0.251 4.568 4.320 -0.005 0.000 0.282 107 K C -0.161 176.311 176.600 -0.213 0.000 1.035 107 K CA 0.017 56.318 56.287 0.023 0.000 0.973 107 K CB 0.708 33.263 32.500 0.092 0.000 0.957 107 K HN 0.591 nan 8.250 nan 0.000 0.474 108 R N 1.768 121.938 120.500 -0.550 0.000 2.867 108 R HA 0.368 4.705 4.340 -0.005 0.000 0.268 108 R C -0.845 175.282 176.300 -0.288 0.000 1.014 108 R CA -0.645 55.114 56.100 -0.569 0.000 0.946 108 R CB 1.289 30.997 30.300 -0.986 0.000 1.208 108 R HN 0.878 nan 8.270 nan 0.000 0.477 109 T N -0.416 114.058 114.554 -0.133 0.000 2.930 109 T HA 0.153 4.500 4.350 -0.005 0.000 0.306 109 T C 0.520 175.281 174.700 0.102 0.000 1.045 109 T CA -0.690 61.414 62.100 0.007 0.000 1.134 109 T CB 0.818 69.691 68.868 0.009 0.000 0.961 109 T HN 0.234 nan 8.240 nan 0.000 0.545 110 V N 2.455 122.487 119.914 0.196 0.000 2.557 110 V HA 0.389 4.506 4.120 -0.005 0.000 0.301 110 V C 0.831 177.075 176.094 0.250 0.000 1.026 110 V CA 0.080 62.557 62.300 0.295 0.000 1.137 110 V CB -0.748 31.206 31.823 0.219 0.000 0.917 110 V HN 1.214 nan 8.190 nan 0.000 0.484 111 A N 4.994 128.010 122.820 0.328 0.000 2.330 111 A HA 0.849 5.166 4.320 -0.005 0.000 0.313 111 A C 0.129 177.863 177.584 0.251 0.000 1.124 111 A CA -0.277 51.904 52.037 0.241 0.000 0.774 111 A CB 1.281 20.401 19.000 0.198 0.000 1.198 111 A HN 1.268 nan 8.150 nan 0.000 0.465 112 A N 4.085 127.005 122.820 0.167 0.000 2.388 112 A HA 0.702 5.019 4.320 -0.005 0.000 0.257 112 A C -2.263 175.341 177.584 0.034 0.000 1.095 112 A CA -1.317 50.773 52.037 0.089 0.000 0.791 112 A CB -0.251 18.794 19.000 0.075 0.000 1.029 112 A HN 0.621 nan 8.150 nan 0.000 0.489 113 P HA 0.234 nan 4.420 nan 0.000 0.278 113 P C -0.518 176.749 177.300 -0.054 0.000 1.238 113 P CA -0.218 62.852 63.100 -0.050 0.000 0.794 113 P CB 1.013 32.499 31.700 -0.357 0.000 0.955 114 S N 0.813 116.523 115.700 0.017 0.000 2.545 114 S HA 0.320 4.787 4.470 -0.005 0.000 0.275 114 S C 0.235 174.728 174.600 -0.178 0.000 1.299 114 S CA -0.572 57.576 58.200 -0.087 0.000 1.048 114 S CB 0.480 63.723 63.200 0.070 0.000 0.938 114 S HN 0.234 nan 8.310 nan 0.000 0.496 115 V N 3.899 123.555 119.914 -0.430 0.000 2.459 115 V HA 0.590 4.707 4.120 -0.005 0.000 0.295 115 V C -0.874 174.825 176.094 -0.658 0.000 1.029 115 V CA -0.586 61.499 62.300 -0.359 0.000 0.874 115 V CB 0.675 32.345 31.823 -0.256 0.000 0.985 115 V HN 0.773 nan 8.190 nan 0.000 0.438 116 F N 4.065 123.960 119.950 -0.091 0.000 2.576 116 F HA 0.693 5.217 4.527 -0.005 0.000 0.313 116 F C -0.223 175.380 175.800 -0.328 0.000 1.078 116 F CA -0.635 57.225 58.000 -0.232 0.000 0.921 116 F CB 2.064 40.909 39.000 -0.258 0.000 1.232 116 F HN 0.334 nan 8.300 nan 0.000 0.459 117 I N 2.091 122.494 120.570 -0.278 0.000 2.646 117 I HA 0.609 4.776 4.170 -0.005 0.000 0.299 117 I C -1.746 174.067 176.117 -0.506 0.000 1.036 117 I CA -0.706 60.496 61.300 -0.163 0.000 1.074 117 I CB 1.536 39.639 38.000 0.172 0.000 1.258 117 I HN 0.440 nan 8.210 nan 0.000 0.430 118 F N 6.644 126.698 119.950 0.173 0.000 2.507 118 F HA 0.540 5.064 4.527 -0.005 0.000 0.328 118 F C -2.315 173.399 175.800 -0.143 0.000 1.136 118 F CA -2.262 55.734 58.000 -0.007 0.000 0.930 118 F CB 1.199 40.209 39.000 0.017 0.000 1.166 118 F HN 0.228 nan 8.300 nan 0.000 0.436 119 P HA 0.203 nan 4.420 nan 0.000 0.272 119 P C -2.562 174.623 177.300 -0.191 0.000 1.230 119 P CA -1.144 61.641 63.100 -0.526 0.000 0.788 119 P CB 0.024 31.280 31.700 -0.740 0.000 0.949 120 P HA 0.079 nan 4.420 nan 0.000 0.271 120 P C -0.167 177.028 177.300 -0.173 0.000 1.216 120 P CA -0.129 62.829 63.100 -0.237 0.000 0.776 120 P CB 0.201 31.624 31.700 -0.462 0.000 0.881 121 S N 0.925 116.546 115.700 -0.131 0.000 2.579 121 S HA 0.074 4.541 4.470 -0.005 0.000 0.275 121 S C 0.790 175.340 174.600 -0.083 0.000 1.345 121 S CA -0.215 57.930 58.200 -0.092 0.000 1.031 121 S CB 0.418 63.571 63.200 -0.078 0.000 0.892 121 S HN 0.313 nan 8.310 nan 0.000 0.529 122 D N 1.410 121.780 120.400 -0.051 0.000 2.144 122 D HA -0.068 4.569 4.640 -0.005 0.000 0.199 122 D C 1.801 178.078 176.300 -0.037 0.000 0.984 122 D CA 1.509 55.490 54.000 -0.032 0.000 0.834 122 D CB -0.333 40.458 40.800 -0.015 0.000 0.955 122 D HN 0.779 nan 8.370 nan 0.000 0.465 123 E N 0.340 120.515 120.200 -0.042 0.000 2.085 123 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 123 E C 1.977 178.548 176.600 -0.048 0.000 0.994 123 E CA 0.931 57.307 56.400 -0.040 0.000 0.801 123 E CB -0.115 29.560 29.700 -0.041 0.000 0.743 123 E HN 0.338 nan 8.360 nan 0.000 0.453 124 Q N 0.120 119.880 119.800 -0.067 0.000 2.083 124 Q HA -0.089 4.248 4.340 -0.005 0.000 0.198 124 Q C 2.144 178.095 176.000 -0.080 0.000 0.969 124 Q CA 0.768 56.524 55.803 -0.079 0.000 0.838 124 Q CB 0.003 28.678 28.738 -0.105 0.000 0.900 124 Q HN 0.305 nan 8.270 nan 0.000 0.436 125 L N 0.553 121.724 121.223 -0.088 0.000 2.127 125 L HA -0.204 4.133 4.340 -0.005 0.000 0.211 125 L C 2.108 178.960 176.870 -0.031 0.000 1.089 125 L CA 1.316 56.114 54.840 -0.070 0.000 0.757 125 L CB -0.191 41.839 42.059 -0.050 0.000 0.899 125 L HN 0.095 nan 8.230 nan 0.000 0.434 126 K N -0.484 119.900 120.400 -0.026 0.000 2.555 126 K HA -0.055 4.262 4.320 -0.005 0.000 0.193 126 K C 1.889 178.479 176.600 -0.017 0.000 1.032 126 K CA 1.079 57.357 56.287 -0.015 0.000 1.004 126 K CB 0.037 32.529 32.500 -0.013 0.000 0.804 126 K HN 0.365 nan 8.250 nan 0.000 0.496 127 S N -1.970 113.714 115.700 -0.026 0.000 2.512 127 S HA 0.226 4.693 4.470 -0.005 0.000 0.216 127 S C 1.379 175.966 174.600 -0.022 0.000 1.006 127 S CA 0.188 58.374 58.200 -0.024 0.000 0.915 127 S CB 0.932 64.114 63.200 -0.030 0.000 0.824 127 S HN 0.320 nan 8.310 nan 0.000 0.497 128 G N 0.288 109.074 108.800 -0.023 0.000 2.255 128 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.196 128 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.196 128 G C 0.073 174.959 174.900 -0.023 0.000 0.998 128 G CA -0.028 45.062 45.100 -0.016 0.000 0.656 128 G HN 0.664 nan 8.290 nan 0.000 0.490 129 T N 0.349 114.875 114.554 -0.046 0.000 2.908 129 T HA 0.806 5.153 4.350 -0.005 0.000 0.290 129 T C -0.321 174.305 174.700 -0.123 0.000 1.034 129 T CA 0.233 62.295 62.100 -0.064 0.000 1.010 129 T CB 2.216 71.050 68.868 -0.057 0.000 1.068 129 T HN 1.496 nan 8.240 nan 0.000 0.481 130 A N 1.572 124.293 122.820 -0.165 0.000 2.357 130 A HA 0.711 5.028 4.320 -0.005 0.000 0.295 130 A C -0.353 177.070 177.584 -0.268 0.000 1.121 130 A CA -0.731 51.115 52.037 -0.319 0.000 0.742 130 A CB 1.043 19.691 19.000 -0.586 0.000 1.181 130 A HN 0.643 nan 8.150 nan 0.000 0.454 131 S N 1.133 116.687 115.700 -0.243 0.000 2.449 131 S HA 0.575 5.042 4.470 -0.005 0.000 0.310 131 S C -0.294 174.203 174.600 -0.171 0.000 1.096 131 S CA -0.500 57.592 58.200 -0.180 0.000 1.095 131 S CB 1.414 64.547 63.200 -0.113 0.000 1.007 131 S HN 0.616 nan 8.310 nan 0.000 0.474 132 V N 3.809 123.609 119.914 -0.189 0.000 2.398 132 V HA 0.492 4.609 4.120 -0.005 0.000 0.286 132 V C -0.281 175.844 176.094 0.053 0.000 1.026 132 V CA -0.686 61.563 62.300 -0.086 0.000 0.868 132 V CB 1.513 33.230 31.823 -0.176 0.000 0.982 132 V HN 0.652 nan 8.190 nan 0.000 0.443 133 V N 3.948 124.056 119.914 0.323 0.000 2.417 133 V HA 0.386 4.503 4.120 -0.005 0.000 0.291 133 V C -0.134 176.361 176.094 0.668 0.000 1.024 133 V CA -0.447 62.135 62.300 0.471 0.000 0.861 133 V CB 1.741 33.762 31.823 0.331 0.000 0.985 133 V HN 1.018 nan 8.190 nan 0.000 0.436 134 c N 6.701 125.678 118.600 0.628 0.000 2.355 134 c HA 0.810 5.377 4.570 -0.005 0.000 0.332 134 c C -0.448 173.828 174.090 0.311 0.000 1.255 134 c CA -0.572 55.973 56.329 0.360 0.000 1.792 134 c CB 0.634 43.153 42.510 0.014 0.000 2.300 134 c HN 0.825 nan 8.230 nan 0.000 0.515 135 L N 6.500 127.910 121.223 0.311 0.000 2.356 135 L HA 0.755 5.092 4.340 -0.005 0.000 0.277 135 L C -1.320 175.699 176.870 0.249 0.000 0.996 135 L CA -0.147 54.894 54.840 0.336 0.000 0.822 135 L CB 1.370 43.730 42.059 0.502 0.000 1.256 135 L HN 0.558 nan 8.230 nan 0.000 0.413 136 L N 4.914 126.255 121.223 0.197 0.000 2.280 136 L HA 0.501 4.838 4.340 -0.005 0.000 0.287 136 L C -0.266 176.811 176.870 0.346 0.000 1.023 136 L CA -0.068 54.844 54.840 0.121 0.000 0.819 136 L CB 1.154 43.097 42.059 -0.193 0.000 1.212 136 L HN 0.672 nan 8.230 nan 0.000 0.420 137 N N 2.283 121.185 118.700 0.337 0.000 2.438 137 N HA 0.281 5.018 4.740 -0.005 0.000 0.282 137 N C -0.501 175.218 175.510 0.348 0.000 1.037 137 N CA -0.296 52.962 53.050 0.347 0.000 0.942 137 N CB 0.527 39.229 38.487 0.358 0.000 1.136 137 N HN 0.448 nan 8.380 nan 0.000 0.481 138 N N 1.612 120.464 118.700 0.255 0.000 2.637 138 N HA -0.227 4.510 4.740 -0.005 0.000 0.287 138 N C -1.592 174.044 175.510 0.209 0.000 1.130 138 N CA 1.193 54.330 53.050 0.145 0.000 0.764 138 N CB -1.189 37.359 38.487 0.103 0.000 0.935 138 N HN 0.478 nan 8.380 nan 0.000 0.558 139 F N -1.169 118.835 119.950 0.090 0.000 2.620 139 F HA 0.826 5.351 4.527 -0.005 0.000 0.320 139 F C -0.741 175.206 175.800 0.245 0.000 1.069 139 F CA -1.484 56.551 58.000 0.057 0.000 0.953 139 F CB 1.442 40.328 39.000 -0.189 0.000 1.322 139 F HN 0.055 nan 8.300 nan 0.000 0.479 140 Y N 1.887 122.356 120.300 0.281 0.000 2.479 140 Y HA 0.632 5.179 4.550 -0.005 0.000 0.338 140 Y C -2.971 173.234 175.900 0.508 0.000 1.055 140 Y CA -2.242 56.044 58.100 0.310 0.000 1.023 140 Y CB 2.698 41.268 38.460 0.183 0.000 1.287 140 Y HN 0.474 nan 8.280 nan 0.000 0.447 141 P HA 0.351 nan 4.420 nan 0.000 0.306 141 P C 0.116 177.375 177.300 -0.069 0.000 1.309 141 P CA -0.304 62.432 63.100 -0.607 0.000 0.759 141 P CB 1.065 32.408 31.700 -0.596 0.000 1.314 142 R N -0.163 120.114 120.500 -0.372 0.000 2.091 142 R HA -0.162 4.175 4.340 -0.005 0.000 0.238 142 R C 0.617 176.949 176.300 0.053 0.000 1.136 142 R CA 1.283 57.151 56.100 -0.388 0.000 0.959 142 R CB -0.687 29.184 30.300 -0.715 0.000 0.856 142 R HN 0.472 nan 8.270 nan 0.000 0.437 143 E N 0.002 120.209 120.200 0.011 0.000 2.493 143 E HA 0.199 4.546 4.350 -0.005 0.000 0.255 143 E C -1.494 175.199 176.600 0.155 0.000 0.999 143 E CA 0.581 57.007 56.400 0.042 0.000 0.934 143 E CB 0.870 30.549 29.700 -0.036 0.000 0.940 143 E HN 0.386 nan 8.360 nan 0.000 0.473 144 A N 4.568 127.457 122.820 0.115 0.000 2.605 144 A HA 0.514 4.831 4.320 -0.005 0.000 0.294 144 A C -1.358 176.224 177.584 -0.004 0.000 1.062 144 A CA -0.893 51.197 52.037 0.089 0.000 0.682 144 A CB 1.405 20.407 19.000 0.003 0.000 1.278 144 A HN 0.535 nan 8.150 nan 0.000 0.410 145 K N 1.233 121.610 120.400 -0.039 0.000 2.307 145 K HA 0.672 4.989 4.320 -0.005 0.000 0.263 145 K C -1.598 174.941 176.600 -0.103 0.000 0.973 145 K CA -0.386 55.867 56.287 -0.057 0.000 0.846 145 K CB 1.537 34.008 32.500 -0.049 0.000 1.100 145 K HN 0.506 nan 8.250 nan 0.000 0.438 146 V N 4.404 124.250 119.914 -0.114 0.000 2.487 146 V HA 0.374 4.491 4.120 -0.005 0.000 0.298 146 V C -0.706 175.263 176.094 -0.208 0.000 1.028 146 V CA -0.809 61.372 62.300 -0.198 0.000 0.860 146 V CB 1.646 33.341 31.823 -0.213 0.000 0.991 146 V HN 0.815 nan 8.190 nan 0.000 0.427 147 Q N 2.481 122.114 119.800 -0.277 0.000 2.397 147 Q HA 0.486 4.823 4.340 -0.005 0.000 0.275 147 Q C -1.757 174.070 176.000 -0.289 0.000 1.090 147 Q CA -0.600 55.087 55.803 -0.193 0.000 0.809 147 Q CB 3.143 31.831 28.738 -0.085 0.000 1.362 147 Q HN 0.729 nan 8.270 nan 0.000 0.431 148 W N 1.787 123.096 121.300 0.015 0.000 2.433 148 W HA 0.435 5.092 4.660 -0.005 0.000 0.315 148 W C -0.213 176.297 176.519 -0.014 0.000 1.087 148 W CA -0.453 56.906 57.345 0.023 0.000 1.205 148 W CB 1.245 30.739 29.460 0.057 0.000 1.288 148 W HN 0.172 nan 8.180 nan 0.000 0.504 149 K N 2.788 123.326 120.400 0.231 0.000 2.463 149 K HA 0.542 4.859 4.320 -0.005 0.000 0.255 149 K C -1.280 175.302 176.600 -0.029 0.000 0.942 149 K CA -0.893 55.428 56.287 0.057 0.000 0.814 149 K CB 2.225 34.717 32.500 -0.012 0.000 1.122 149 K HN 0.151 nan 8.250 nan 0.000 0.425 150 V N 3.374 123.193 119.914 -0.158 0.000 2.326 150 V HA 0.110 4.227 4.120 -0.005 0.000 0.281 150 V C -0.536 175.275 176.094 -0.471 0.000 1.015 150 V CA -0.702 61.348 62.300 -0.417 0.000 0.823 150 V CB 1.046 32.600 31.823 -0.448 0.000 1.009 150 V HN 0.853 nan 8.190 nan 0.000 0.436 151 D N 3.720 123.854 120.400 -0.442 0.000 2.699 151 D HA -0.231 4.406 4.640 -0.005 0.000 0.239 151 D C 0.670 176.819 176.300 -0.253 0.000 1.136 151 D CA 1.290 55.076 54.000 -0.356 0.000 0.668 151 D CB -1.288 39.208 40.800 -0.508 0.000 1.060 151 D HN 0.995 nan 8.370 nan 0.000 0.429 152 N N -2.106 116.482 118.700 -0.186 0.000 2.725 152 N HA -0.235 4.502 4.740 -0.005 0.000 0.249 152 N C -0.437 175.004 175.510 -0.116 0.000 1.103 152 N CA 0.733 53.709 53.050 -0.124 0.000 0.707 152 N CB -0.523 37.906 38.487 -0.097 0.000 1.043 152 N HN 0.496 nan 8.380 nan 0.000 0.553 153 A N 0.609 123.346 122.820 -0.137 0.000 2.330 153 A HA 0.607 4.924 4.320 -0.005 0.000 0.313 153 A C 0.161 177.712 177.584 -0.053 0.000 1.124 153 A CA -0.485 51.491 52.037 -0.102 0.000 0.774 153 A CB 1.042 19.957 19.000 -0.142 0.000 1.198 153 A HN 0.242 nan 8.150 nan 0.000 0.465 154 L N 2.346 123.556 121.223 -0.022 0.000 2.490 154 L HA 0.086 4.423 4.340 -0.005 0.000 0.274 154 L C 0.037 176.930 176.870 0.038 0.000 1.201 154 L CA 0.030 54.880 54.840 0.016 0.000 0.869 154 L CB 0.619 42.685 42.059 0.012 0.000 1.123 154 L HN 0.649 nan 8.230 nan 0.000 0.484 155 Q N 2.857 122.712 119.800 0.091 0.000 2.271 155 Q HA 0.335 4.672 4.340 -0.005 0.000 0.258 155 Q C -0.698 175.365 176.000 0.105 0.000 0.936 155 Q CA -0.170 55.695 55.803 0.103 0.000 0.909 155 Q CB 2.001 30.832 28.738 0.154 0.000 1.253 155 Q HN 0.528 nan 8.270 nan 0.000 0.440 156 S N 0.261 116.005 115.700 0.073 0.000 2.519 156 S HA 0.576 5.043 4.470 -0.005 0.000 0.309 156 S C 0.682 175.317 174.600 0.058 0.000 1.100 156 S CA 0.405 58.643 58.200 0.064 0.000 1.059 156 S CB 0.779 64.005 63.200 0.043 0.000 1.008 156 S HN 0.876 nan 8.310 nan 0.000 0.478 157 G N 4.208 113.046 108.800 0.063 0.000 2.168 157 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.263 157 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.263 157 G C 0.323 175.251 174.900 0.047 0.000 0.977 157 G CA 0.676 45.807 45.100 0.051 0.000 0.659 157 G HN 1.016 nan 8.290 nan 0.000 0.533 158 N N -0.087 118.643 118.700 0.051 0.000 2.234 158 N HA 0.309 5.046 4.740 -0.005 0.000 0.227 158 N C 0.356 175.874 175.510 0.013 0.000 1.151 158 N CA 0.712 53.777 53.050 0.026 0.000 0.865 158 N CB 0.248 38.744 38.487 0.014 0.000 1.066 158 N HN 0.955 nan 8.380 nan 0.000 0.515 159 S N -1.072 114.667 115.700 0.065 0.000 2.627 159 S HA 0.621 5.088 4.470 -0.005 0.000 0.283 159 S C -1.024 173.651 174.600 0.125 0.000 1.127 159 S CA -0.729 57.530 58.200 0.099 0.000 0.863 159 S CB 2.487 65.829 63.200 0.237 0.000 1.121 159 S HN 0.118 nan 8.310 nan 0.000 0.479 160 Q N 0.192 120.076 119.800 0.141 0.000 2.359 160 Q HA 0.494 4.831 4.340 -0.005 0.000 0.274 160 Q C -1.335 174.754 176.000 0.148 0.000 1.074 160 Q CA -0.620 55.254 55.803 0.119 0.000 0.810 160 Q CB 2.731 31.516 28.738 0.079 0.000 1.342 160 Q HN 0.760 nan 8.270 nan 0.000 0.427 161 E N 0.435 120.708 120.200 0.121 0.000 2.235 161 E HA 0.649 4.996 4.350 -0.005 0.000 0.265 161 E C -1.174 175.485 176.600 0.099 0.000 0.940 161 E CA -0.606 55.867 56.400 0.121 0.000 0.819 161 E CB 2.219 31.981 29.700 0.103 0.000 1.206 161 E HN 0.277 nan 8.360 nan 0.000 0.409 162 S N 0.788 116.552 115.700 0.107 0.000 2.572 162 S HA 0.431 4.898 4.470 -0.005 0.000 0.274 162 S C -1.498 173.167 174.600 0.108 0.000 1.150 162 S CA -0.661 57.594 58.200 0.092 0.000 0.944 162 S CB 1.157 64.407 63.200 0.083 0.000 1.071 162 S HN 0.234 nan 8.310 nan 0.000 0.479 163 V N 3.878 123.846 119.914 0.090 0.000 2.555 163 V HA 0.588 4.705 4.120 -0.005 0.000 0.302 163 V C 0.767 176.924 176.094 0.104 0.000 1.038 163 V CA -0.828 61.534 62.300 0.103 0.000 0.887 163 V CB 1.559 33.411 31.823 0.048 0.000 0.991 163 V HN 0.992 nan 8.190 nan 0.000 0.434 164 T N 0.643 115.276 114.554 0.131 0.000 2.813 164 T HA 0.408 4.755 4.350 -0.005 0.000 0.297 164 T C 0.021 174.828 174.700 0.178 0.000 1.036 164 T CA -0.371 61.800 62.100 0.117 0.000 1.044 164 T CB 1.236 70.157 68.868 0.089 0.000 0.993 164 T HN 0.684 nan 8.240 nan 0.000 0.535 165 E N 0.038 120.307 120.200 0.115 0.000 2.391 165 E HA 0.134 4.481 4.350 -0.005 0.000 0.255 165 E C 0.143 176.753 176.600 0.018 0.000 1.187 165 E CA -0.278 56.197 56.400 0.125 0.000 0.941 165 E CB 0.485 30.213 29.700 0.048 0.000 1.010 165 E HN 0.684 nan 8.360 nan 0.000 0.458 166 Q N 1.273 121.015 119.800 -0.098 0.000 2.337 166 Q HA -0.046 4.291 4.340 -0.005 0.000 0.270 166 Q C -0.521 175.327 176.000 -0.253 0.000 1.002 166 Q CA -0.031 55.480 55.803 -0.487 0.000 0.888 166 Q CB 0.584 29.080 28.738 -0.404 0.000 1.222 166 Q HN 0.508 nan 8.270 nan 0.000 0.400 167 D N 1.657 121.890 120.400 -0.279 0.000 2.424 167 D HA -0.012 4.625 4.640 -0.005 0.000 0.244 167 D C 0.098 176.335 176.300 -0.105 0.000 1.134 167 D CA 0.175 54.086 54.000 -0.148 0.000 0.881 167 D CB 1.247 41.968 40.800 -0.131 0.000 1.191 167 D HN 0.573 nan 8.370 nan 0.000 0.445 168 S N 2.814 118.478 115.700 -0.060 0.000 2.447 168 S HA -0.083 4.384 4.470 -0.005 0.000 0.233 168 S C 1.545 176.127 174.600 -0.030 0.000 1.006 168 S CA 0.814 58.995 58.200 -0.031 0.000 0.957 168 S CB 0.354 63.547 63.200 -0.012 0.000 0.773 168 S HN 0.483 nan 8.310 nan 0.000 0.507 169 K N 0.654 121.030 120.400 -0.039 0.000 2.273 169 K HA 0.045 4.362 4.320 -0.005 0.000 0.206 169 K C 0.866 177.438 176.600 -0.046 0.000 1.072 169 K CA 1.087 57.355 56.287 -0.033 0.000 0.953 169 K CB -0.066 32.421 32.500 -0.022 0.000 1.043 169 K HN 0.317 nan 8.250 nan 0.000 0.477 170 D N -0.085 120.280 120.400 -0.057 0.000 2.402 170 D HA 0.056 4.693 4.640 -0.005 0.000 0.216 170 D C -0.163 176.072 176.300 -0.107 0.000 1.128 170 D CA -0.003 53.958 54.000 -0.066 0.000 0.833 170 D CB 0.447 41.223 40.800 -0.040 0.000 0.971 170 D HN -0.118 nan 8.370 nan 0.000 0.503 171 S N -0.626 114.995 115.700 -0.131 0.000 3.402 171 S HA -0.199 4.268 4.470 -0.005 0.000 0.329 171 S C 0.635 175.100 174.600 -0.225 0.000 1.194 171 S CA 1.215 59.302 58.200 -0.188 0.000 0.951 171 S CB -2.420 60.660 63.200 -0.199 0.000 0.975 171 S HN 0.827 nan 8.310 nan 0.000 0.574 172 T N -1.389 113.046 114.554 -0.199 0.000 2.897 172 T HA 0.731 5.078 4.350 -0.005 0.000 0.278 172 T C -0.185 174.262 174.700 -0.422 0.000 0.981 172 T CA -0.632 61.366 62.100 -0.169 0.000 0.973 172 T CB 0.899 69.733 68.868 -0.057 0.000 1.092 172 T HN 0.163 nan 8.240 nan 0.000 0.543 173 Y N -0.792 119.318 120.300 -0.317 0.000 2.587 173 Y HA 0.648 5.195 4.550 -0.005 0.000 0.337 173 Y C 0.468 176.059 175.900 -0.514 0.000 1.065 173 Y CA -0.918 56.917 58.100 -0.442 0.000 1.126 173 Y CB 2.428 40.524 38.460 -0.607 0.000 1.279 173 Y HN 0.717 nan 8.280 nan 0.000 0.489 174 S N 1.619 117.304 115.700 -0.025 0.000 2.536 174 S HA 0.668 5.135 4.470 -0.005 0.000 0.287 174 S C -1.674 173.102 174.600 0.292 0.000 1.101 174 S CA -0.710 57.605 58.200 0.191 0.000 0.950 174 S CB 1.666 64.964 63.200 0.163 0.000 1.056 174 S HN 0.549 nan 8.310 nan 0.000 0.481 175 L N 2.617 124.116 121.223 0.459 0.000 2.381 175 L HA 0.813 5.150 4.340 -0.005 0.000 0.268 175 L C -0.699 176.312 176.870 0.235 0.000 0.997 175 L CA -0.257 54.781 54.840 0.331 0.000 0.818 175 L CB 1.983 44.278 42.059 0.394 0.000 1.310 175 L HN 0.753 nan 8.230 nan 0.000 0.416 176 S N 2.124 117.937 115.700 0.189 0.000 2.519 176 S HA 0.643 5.110 4.470 -0.005 0.000 0.309 176 S C -0.774 173.942 174.600 0.193 0.000 1.100 176 S CA -0.566 57.749 58.200 0.190 0.000 1.059 176 S CB 1.754 65.052 63.200 0.164 0.000 1.008 176 S HN 0.618 nan 8.310 nan 0.000 0.478 177 S N 2.105 117.951 115.700 0.243 0.000 2.472 177 S HA 0.745 5.212 4.470 -0.005 0.000 0.303 177 S C -0.880 174.027 174.600 0.512 0.000 1.099 177 S CA -0.413 57.989 58.200 0.337 0.000 1.077 177 S CB 1.025 64.380 63.200 0.259 0.000 1.031 177 S HN 0.835 nan 8.310 nan 0.000 0.487 178 T N 5.012 119.812 114.554 0.411 0.000 2.930 178 T HA 0.320 4.667 4.350 -0.005 0.000 0.313 178 T C -0.811 173.887 174.700 -0.003 0.000 1.019 178 T CA -0.422 61.807 62.100 0.214 0.000 1.004 178 T CB 0.811 69.748 68.868 0.114 0.000 0.987 178 T HN 0.522 nan 8.240 nan 0.000 0.456 179 L N 4.042 125.008 121.223 -0.428 0.000 2.313 179 L HA 0.493 4.830 4.340 -0.005 0.000 0.282 179 L C -0.102 176.573 176.870 -0.325 0.000 1.092 179 L CA 0.538 54.985 54.840 -0.656 0.000 0.831 179 L CB 0.594 41.784 42.059 -1.448 0.000 1.159 179 L HN 0.568 nan 8.230 nan 0.000 0.442 180 T N 6.475 120.921 114.554 -0.179 0.000 2.788 180 T HA 0.595 4.942 4.350 -0.005 0.000 0.296 180 T C -0.580 174.081 174.700 -0.065 0.000 1.009 180 T CA -0.334 61.702 62.100 -0.106 0.000 0.949 180 T CB 0.678 69.509 68.868 -0.060 0.000 0.946 180 T HN 0.251 nan 8.240 nan 0.000 0.453 181 L N 2.886 124.077 121.223 -0.055 0.000 2.341 181 L HA 0.633 4.970 4.340 -0.005 0.000 0.267 181 L C 0.631 177.505 176.870 0.008 0.000 1.009 181 L CA -0.578 54.269 54.840 0.012 0.000 0.819 181 L CB 2.121 44.240 42.059 0.101 0.000 1.323 181 L HN 0.737 nan 8.230 nan 0.000 0.425 182 S N 0.877 116.600 115.700 0.038 0.000 2.592 182 S HA 0.211 4.678 4.470 -0.005 0.000 0.271 182 S C 1.049 175.693 174.600 0.073 0.000 1.326 182 S CA -0.339 57.881 58.200 0.034 0.000 1.024 182 S CB 0.781 64.002 63.200 0.034 0.000 0.921 182 S HN 0.673 nan 8.310 nan 0.000 0.527 183 K N 1.324 121.757 120.400 0.054 0.000 2.044 183 K HA -0.191 4.126 4.320 -0.005 0.000 0.210 183 K C 2.241 178.924 176.600 0.138 0.000 1.049 183 K CA 1.548 57.893 56.287 0.096 0.000 0.927 183 K CB -0.909 31.622 32.500 0.053 0.000 0.713 183 K HN 0.821 nan 8.250 nan 0.000 0.443 184 A N 1.366 124.237 122.820 0.085 0.000 1.933 184 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 184 A C 1.778 179.405 177.584 0.072 0.000 1.175 184 A CA 1.945 54.021 52.037 0.065 0.000 0.628 184 A CB -0.450 18.573 19.000 0.038 0.000 0.814 184 A HN 0.401 nan 8.150 nan 0.000 0.444 185 D N -1.886 118.573 120.400 0.097 0.000 2.123 185 D HA -0.124 4.513 4.640 -0.005 0.000 0.200 185 D C 1.696 178.109 176.300 0.189 0.000 0.976 185 D CA 1.407 55.475 54.000 0.115 0.000 0.831 185 D CB -0.289 40.581 40.800 0.116 0.000 0.974 185 D HN 0.586 nan 8.370 nan 0.000 0.469 186 Y N 2.034 122.397 120.300 0.106 0.000 2.181 186 Y HA -0.147 4.400 4.550 -0.005 0.000 0.288 186 Y C 1.894 177.908 175.900 0.190 0.000 1.146 186 Y CA 1.587 59.786 58.100 0.165 0.000 1.164 186 Y CB -0.048 38.429 38.460 0.029 0.000 0.982 186 Y HN -0.070 nan 8.280 nan 0.000 0.515 187 E N -0.163 120.069 120.200 0.052 0.000 2.482 187 E HA -0.122 4.225 4.350 -0.005 0.000 0.196 187 E C 1.920 178.484 176.600 -0.061 0.000 1.047 187 E CA 0.220 56.593 56.400 -0.045 0.000 0.869 187 E CB 0.031 29.759 29.700 0.046 0.000 0.836 187 E HN 0.426 nan 8.360 nan 0.000 0.520 188 K N 0.111 120.476 120.400 -0.059 0.000 2.116 188 K HA -0.051 4.266 4.320 -0.005 0.000 0.203 188 K C 0.565 176.985 176.600 -0.300 0.000 1.052 188 K CA 0.784 56.968 56.287 -0.171 0.000 0.952 188 K CB 0.320 32.706 32.500 -0.190 0.000 0.729 188 K HN 0.068 nan 8.250 nan 0.000 0.446 189 H N -0.650 118.380 119.070 -0.067 0.000 2.651 189 H HA 0.148 4.701 4.556 -0.005 0.000 0.353 189 H C 0.311 175.558 175.328 -0.135 0.000 1.178 189 H CA -0.254 55.711 56.048 -0.138 0.000 1.224 189 H CB 2.193 31.812 29.762 -0.240 0.000 1.702 189 H HN -0.065 nan 8.280 nan 0.000 0.550 190 K N 0.891 121.295 120.400 0.006 0.000 2.225 190 K HA 0.152 4.469 4.320 -0.005 0.000 0.204 190 K C -0.168 176.401 176.600 -0.051 0.000 1.047 190 K CA 0.323 56.607 56.287 -0.006 0.000 0.970 190 K CB 0.512 33.012 32.500 0.000 0.000 0.939 190 K HN 0.211 nan 8.250 nan 0.000 0.472 191 V N 2.485 122.280 119.914 -0.197 0.000 2.498 191 V HA 0.205 4.322 4.120 -0.005 0.000 0.279 191 V C -1.021 174.793 176.094 -0.466 0.000 1.048 191 V CA -0.430 61.729 62.300 -0.235 0.000 0.967 191 V CB 0.551 32.268 31.823 -0.176 0.000 0.988 191 V HN 0.138 nan 8.190 nan 0.000 0.473 192 Y N 2.728 122.762 120.300 -0.442 0.000 2.326 192 Y HA 0.720 5.267 4.550 -0.005 0.000 0.329 192 Y C 0.266 176.019 175.900 -0.244 0.000 0.973 192 Y CA -0.389 57.471 58.100 -0.401 0.000 1.162 192 Y CB 1.999 40.053 38.460 -0.676 0.000 1.147 192 Y HN 0.773 nan 8.280 nan 0.000 0.456 193 A N 1.894 124.783 122.820 0.116 0.000 2.401 193 A HA 0.708 5.025 4.320 -0.005 0.000 0.310 193 A C -1.420 176.243 177.584 0.131 0.000 1.075 193 A CA -0.709 51.387 52.037 0.099 0.000 0.746 193 A CB 1.198 20.194 19.000 -0.007 0.000 1.277 193 A HN 0.817 nan 8.150 nan 0.000 0.425 194 c N 1.925 120.493 118.600 -0.054 0.000 2.293 194 c HA 0.650 5.217 4.570 -0.005 0.000 0.323 194 c C -0.240 173.686 174.090 -0.273 0.000 1.240 194 c CA -0.350 55.746 56.329 -0.388 0.000 1.497 194 c CB -0.393 41.807 42.510 -0.516 0.000 2.171 194 c HN 0.887 nan 8.230 nan 0.000 0.465 195 E N 4.494 124.529 120.200 -0.274 0.000 2.133 195 E HA 0.552 4.899 4.350 -0.005 0.000 0.274 195 E C -1.192 175.285 176.600 -0.204 0.000 0.930 195 E CA -0.282 56.004 56.400 -0.190 0.000 0.770 195 E CB 1.463 31.084 29.700 -0.132 0.000 1.104 195 E HN 0.619 nan 8.360 nan 0.000 0.403 196 V N 3.866 123.673 119.914 -0.178 0.000 2.435 196 V HA 0.341 4.458 4.120 -0.005 0.000 0.290 196 V C -0.009 176.013 176.094 -0.119 0.000 1.030 196 V CA -0.434 61.762 62.300 -0.174 0.000 0.881 196 V CB 1.925 33.627 31.823 -0.202 0.000 0.983 196 V HN 0.705 nan 8.190 nan 0.000 0.445 197 T N 3.926 118.421 114.554 -0.098 0.000 2.824 197 T HA 0.638 4.985 4.350 -0.005 0.000 0.282 197 T C -1.217 173.483 174.700 0.000 0.000 0.993 197 T CA -0.369 61.699 62.100 -0.052 0.000 0.967 197 T CB 0.895 69.730 68.868 -0.056 0.000 0.960 197 T HN 0.881 nan 8.240 nan 0.000 0.441 198 H N 0.914 119.924 119.070 -0.101 0.000 3.064 198 H HA 0.268 4.821 4.556 -0.005 0.000 0.352 198 H C 0.805 176.111 175.328 -0.036 0.000 1.260 198 H CA -0.658 55.340 56.048 -0.084 0.000 1.160 198 H CB 1.558 31.242 29.762 -0.129 0.000 1.879 198 H HN 0.543 nan 8.280 nan 0.000 0.544 199 Q N 1.805 121.273 119.800 -0.555 0.000 2.437 199 Q HA 0.024 4.361 4.340 -0.005 0.000 0.210 199 Q C 0.735 176.684 176.000 -0.084 0.000 0.972 199 Q CA 1.324 56.961 55.803 -0.277 0.000 0.903 199 Q CB 0.209 28.778 28.738 -0.282 0.000 0.967 199 Q HN 0.676 nan 8.270 nan 0.000 0.486 200 G N 0.871 109.730 108.800 0.098 0.000 3.042 200 G HA2 0.257 4.214 3.960 -0.005 0.000 0.212 200 G HA3 0.257 4.214 3.960 -0.005 0.000 0.212 200 G C 0.089 175.075 174.900 0.144 0.000 1.166 200 G CA -0.367 44.863 45.100 0.218 0.000 0.767 200 G HN 0.162 nan 8.290 nan 0.000 0.546 201 L N 1.569 122.854 121.223 0.104 0.000 2.305 201 L HA 0.244 4.581 4.340 -0.005 0.000 0.284 201 L C 1.505 178.384 176.870 0.016 0.000 1.013 201 L CA -0.599 54.269 54.840 0.047 0.000 0.819 201 L CB 2.112 44.189 42.059 0.030 0.000 1.227 201 L HN 0.162 nan 8.230 nan 0.000 0.417 202 S N -0.048 115.658 115.700 0.009 0.000 2.461 202 S HA 0.068 4.535 4.470 -0.005 0.000 0.228 202 S C 0.671 175.265 174.600 -0.010 0.000 1.005 202 S CA -0.070 58.130 58.200 -0.001 0.000 0.942 202 S CB 0.068 63.269 63.200 0.001 0.000 0.776 202 S HN 0.518 nan 8.310 nan 0.000 0.514 203 S N 2.662 118.353 115.700 -0.014 0.000 2.536 203 S HA 0.607 5.074 4.470 -0.005 0.000 0.287 203 S C -2.939 171.642 174.600 -0.032 0.000 1.101 203 S CA -1.318 56.868 58.200 -0.023 0.000 0.950 203 S CB 1.811 64.996 63.200 -0.024 0.000 1.056 203 S HN 0.238 nan 8.310 nan 0.000 0.481 204 P HA 0.202 nan 4.420 nan 0.000 0.268 204 P C -1.028 176.233 177.300 -0.064 0.000 1.205 204 P CA -0.237 62.831 63.100 -0.053 0.000 0.771 204 P CB 0.424 32.091 31.700 -0.055 0.000 0.858 205 V N 3.677 123.541 119.914 -0.083 0.000 2.398 205 V HA 0.320 4.437 4.120 -0.005 0.000 0.286 205 V C 0.386 176.413 176.094 -0.111 0.000 1.026 205 V CA -0.070 62.172 62.300 -0.097 0.000 0.868 205 V CB 1.582 33.336 31.823 -0.116 0.000 0.982 205 V HN 0.580 nan 8.190 nan 0.000 0.443 206 T N 5.495 119.990 114.554 -0.097 0.000 2.786 206 T HA 0.477 4.824 4.350 -0.005 0.000 0.283 206 T C -0.474 174.176 174.700 -0.082 0.000 0.992 206 T CA -0.823 61.222 62.100 -0.093 0.000 0.954 206 T CB 1.148 69.973 68.868 -0.071 0.000 0.934 206 T HN 0.384 nan 8.240 nan 0.000 0.440 207 K N 2.768 123.119 120.400 -0.081 0.000 2.323 207 K HA 0.707 5.024 4.320 -0.005 0.000 0.259 207 K C -0.340 176.283 176.600 0.039 0.000 0.947 207 K CA -0.587 55.675 56.287 -0.041 0.000 0.819 207 K CB 1.993 34.444 32.500 -0.081 0.000 1.109 207 K HN 0.834 nan 8.250 nan 0.000 0.429 208 S N 1.509 117.259 115.700 0.082 0.000 2.651 208 S HA 0.837 5.304 4.470 -0.005 0.000 0.279 208 S C -0.814 173.925 174.600 0.232 0.000 1.148 208 S CA -0.946 57.324 58.200 0.117 0.000 0.837 208 S CB 1.323 64.533 63.200 0.016 0.000 1.138 208 S HN 0.484 nan 8.310 nan 0.000 0.478 209 F N -0.998 119.029 119.950 0.130 0.000 2.631 209 F HA 0.773 5.297 4.527 -0.005 0.000 0.308 209 F C -1.197 174.692 175.800 0.147 0.000 1.097 209 F CA -1.054 57.017 58.000 0.118 0.000 0.952 209 F CB 0.726 39.796 39.000 0.117 0.000 1.307 209 F HN 0.504 nan 8.300 nan 0.000 0.450 210 N N 1.315 120.173 118.700 0.262 0.000 2.498 210 N HA 0.329 5.066 4.740 -0.005 0.000 0.287 210 N C -0.906 174.812 175.510 0.347 0.000 1.097 210 N CA -0.662 52.499 53.050 0.185 0.000 0.973 210 N CB 1.188 39.749 38.487 0.123 0.000 1.153 210 N HN 0.681 nan 8.380 nan 0.000 0.472 211 R N 1.205 121.852 120.500 0.245 0.000 2.421 211 R HA 0.250 4.587 4.340 -0.005 0.000 0.305 211 R C 0.256 176.663 176.300 0.179 0.000 1.039 211 R CA 0.528 56.777 56.100 0.249 0.000 1.003 211 R CB -0.298 30.036 30.300 0.057 0.000 0.959 211 R HN 0.820 nan 8.270 nan 0.000 0.427 212 G N 3.667 112.585 108.800 0.196 0.000 2.324 212 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.292 212 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.292 212 G C 0.141 175.104 174.900 0.105 0.000 1.079 212 G CA 0.364 45.540 45.100 0.127 0.000 1.026 212 G HN 0.821 nan 8.290 nan 0.000 0.506 213 E N -1.701 118.571 120.200 0.119 0.000 2.603 213 E HA 0.201 4.548 4.350 -0.005 0.000 0.224 213 E C 1.126 177.772 176.600 0.076 0.000 0.896 213 E CA 0.633 57.091 56.400 0.096 0.000 1.224 213 E CB 0.682 30.448 29.700 0.111 0.000 1.206 213 E HN 0.873 nan 8.360 nan 0.000 0.576 214 C N 0.000 119.341 119.300 0.069 0.000 2.653 214 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568