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 3d6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE TSXcRINSVN VPSELDLRSL RTVTPIRMQG GcGSCWAFSG VAATESAYLA DATA SEQUENCE YRNTSLDLSE QELVDcASQH GcHGDTIPRG IEYIQQNGVV EERSYPYVAR DATA SEQUENCE EQRcRRPNSQ HYGISNYcQI YPPDVKQIRE ALTQTHTAIA VIIGIKDLRA DATA SEQUENCE FQHYDGRTII QHDNGYQPNY HAVNIVGYGS TQGDDYWIVR NSWDTTWGDS DATA SEQUENCE GYGYFQAGNN LMMIEQYPYV VIM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.624 174.700 -0.127 0.000 1.109 1 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 1 T CB 0.000 68.927 68.868 0.099 0.000 0.612 5 R N 2.474 122.968 120.500 -0.009 0.000 2.205 5 R HA 0.803 5.143 4.340 0.000 0.000 0.342 5 R C -0.790 175.511 176.300 0.001 0.000 1.058 5 R CA 0.016 56.113 56.100 -0.004 0.000 0.904 5 R CB 0.138 30.433 30.300 -0.007 0.000 1.089 5 R HN 0.698 nan 8.270 nan 0.000 0.471 6 I N 1.705 122.276 120.570 0.002 0.000 2.406 6 I HA 0.427 4.597 4.170 0.000 0.000 0.290 6 I C 0.569 176.688 176.117 0.004 0.000 0.999 6 I CA -1.127 60.176 61.300 0.005 0.000 1.124 6 I CB 1.822 39.824 38.000 0.004 0.000 1.289 6 I HN 0.796 nan 8.210 nan 0.000 0.441 7 N N 2.463 121.167 118.700 0.007 0.000 2.508 7 N HA 0.254 4.994 4.740 0.000 0.000 0.285 7 N C 0.146 175.660 175.510 0.007 0.000 1.144 7 N CA -0.512 52.541 53.050 0.006 0.000 0.978 7 N CB 1.609 40.100 38.487 0.007 0.000 1.180 7 N HN 0.608 nan 8.380 nan 0.000 0.484 8 S N 0.238 115.940 115.700 0.004 0.000 4.120 8 S HA 0.427 4.897 4.470 0.000 0.000 0.196 8 S C 0.170 174.775 174.600 0.008 0.000 1.447 8 S CA -0.069 58.134 58.200 0.004 0.000 0.939 8 S CB -1.859 61.340 63.200 -0.001 0.000 1.496 8 S HN 1.008 nan 8.310 nan 0.000 0.460 9 V N 2.620 122.543 119.914 0.015 0.000 2.427 9 V HA 0.557 4.677 4.120 0.000 0.000 0.268 9 V C 0.617 176.727 176.094 0.026 0.000 1.046 9 V CA -0.169 62.143 62.300 0.019 0.000 0.970 9 V CB -0.487 31.350 31.823 0.022 0.000 1.001 9 V HN 0.785 nan 8.190 nan 0.000 0.476 10 N N 3.950 122.664 118.700 0.022 0.000 2.412 10 N HA 0.495 5.235 4.740 0.000 0.000 0.254 10 N C 0.002 175.539 175.510 0.045 0.000 1.232 10 N CA 0.693 53.759 53.050 0.026 0.000 0.880 10 N CB 0.956 39.455 38.487 0.019 0.000 1.076 10 N HN 1.926 nan 8.380 nan 0.000 0.458 11 V N -0.809 119.141 119.914 0.060 0.000 3.096 11 V HA 0.853 4.973 4.120 0.000 0.000 0.319 11 V C -2.199 173.966 176.094 0.117 0.000 1.103 11 V CA -1.794 60.572 62.300 0.110 0.000 1.016 11 V CB 0.676 32.592 31.823 0.154 0.000 1.090 11 V HN 0.716 nan 8.190 nan 0.000 0.449 12 P HA 0.382 nan 4.420 nan 0.000 0.273 12 P C 0.659 178.073 177.300 0.190 0.000 1.250 12 P CA -0.265 62.905 63.100 0.116 0.000 0.793 12 P CB 0.553 32.284 31.700 0.052 0.000 1.011 13 S N -1.626 114.141 115.700 0.113 0.000 2.425 13 S HA 0.095 4.565 4.470 0.000 0.000 0.225 13 S C 0.928 175.616 174.600 0.146 0.000 1.024 13 S CA 1.081 59.360 58.200 0.131 0.000 0.951 13 S CB -0.354 62.873 63.200 0.045 0.000 0.796 13 S HN 0.770 nan 8.310 nan 0.000 0.498 14 E N 0.443 120.620 120.200 -0.038 0.000 2.244 14 E HA 0.830 5.180 4.350 0.000 0.000 0.266 14 E C -0.994 175.331 176.600 -0.458 0.000 0.914 14 E CA -0.942 55.315 56.400 -0.238 0.000 0.794 14 E CB 1.352 30.974 29.700 -0.130 0.000 1.210 14 E HN 0.306 nan 8.360 nan 0.000 0.414 15 L N 1.408 122.252 121.223 -0.632 0.000 2.795 15 L HA 0.408 4.748 4.340 0.000 0.000 0.260 15 L C -2.193 174.463 176.870 -0.358 0.000 0.935 15 L CA -0.542 53.965 54.840 -0.556 0.000 0.985 15 L CB 2.158 43.703 42.059 -0.856 0.000 1.433 15 L HN 0.661 nan 8.230 nan 0.000 0.447 16 D N 4.649 124.922 120.400 -0.212 0.000 2.593 16 D HA 0.341 4.981 4.640 0.000 0.000 0.251 16 D C 0.621 176.843 176.300 -0.130 0.000 1.140 16 D CA -0.381 53.543 54.000 -0.127 0.000 0.855 16 D CB 2.308 43.057 40.800 -0.084 0.000 1.267 16 D HN 0.602 nan 8.370 nan 0.000 0.532 17 L N 2.930 124.096 121.223 -0.095 0.000 2.395 17 L HA 0.021 4.361 4.340 0.000 0.000 0.218 17 L C 2.173 178.998 176.870 -0.074 0.000 1.130 17 L CA 0.521 55.311 54.840 -0.084 0.000 0.826 17 L CB 0.097 42.148 42.059 -0.013 0.000 0.941 17 L HN 0.207 nan 8.230 nan 0.000 0.451 18 R N -0.825 119.610 120.500 -0.107 0.000 2.090 18 R HA -0.044 4.296 4.340 0.000 0.000 0.228 18 R C 2.474 178.732 176.300 -0.070 0.000 1.110 18 R CA 1.175 57.214 56.100 -0.101 0.000 0.973 18 R CB -0.163 30.015 30.300 -0.203 0.000 0.869 18 R HN 0.158 nan 8.270 nan 0.000 0.440 19 S N 1.034 116.685 115.700 -0.081 0.000 2.371 19 S HA 0.047 4.517 4.470 0.000 0.000 0.224 19 S C 1.719 176.272 174.600 -0.080 0.000 1.029 19 S CA 0.783 58.941 58.200 -0.070 0.000 0.978 19 S CB 0.020 63.176 63.200 -0.073 0.000 0.833 19 S HN 0.194 nan 8.310 nan 0.000 0.466 20 L N 0.990 122.142 121.223 -0.119 0.000 2.610 20 L HA 0.178 4.519 4.340 0.000 0.000 0.232 20 L C 0.498 177.319 176.870 -0.080 0.000 1.149 20 L CA 0.077 54.833 54.840 -0.139 0.000 0.872 20 L CB -0.364 41.520 42.059 -0.293 0.000 0.992 20 L HN 0.182 nan 8.230 nan 0.000 0.447 21 R N 1.370 121.841 120.500 -0.049 0.000 3.146 21 R HA -0.151 4.189 4.340 0.000 0.000 0.250 21 R C 0.540 176.843 176.300 0.006 0.000 0.912 21 R CA 0.993 57.087 56.100 -0.011 0.000 0.633 21 R CB -1.799 28.501 30.300 -0.001 0.000 1.180 21 R HN 0.515 nan 8.270 nan 0.000 0.464 22 T N -3.865 110.696 114.554 0.011 0.000 3.275 22 T HA 0.316 4.666 4.350 0.000 0.000 0.298 22 T C 0.498 175.243 174.700 0.075 0.000 0.988 22 T CA 0.251 62.379 62.100 0.048 0.000 0.936 22 T CB 0.499 69.396 68.868 0.049 0.000 1.159 22 T HN 0.151 nan 8.240 nan 0.000 0.519 23 V N -0.097 119.862 119.914 0.075 0.000 2.769 23 V HA 0.864 4.984 4.120 0.000 0.000 0.312 23 V C 0.233 176.386 176.094 0.098 0.000 1.061 23 V CA -0.914 61.449 62.300 0.105 0.000 0.931 23 V CB 1.183 33.100 31.823 0.157 0.000 1.010 23 V HN 0.419 nan 8.190 nan 0.000 0.433 24 T N 1.240 115.844 114.554 0.084 0.000 2.816 24 T HA 0.553 4.903 4.350 0.000 0.000 0.282 24 T C -2.438 172.306 174.700 0.073 0.000 0.993 24 T CA -1.400 60.734 62.100 0.057 0.000 0.994 24 T CB 0.318 69.197 68.868 0.019 0.000 1.025 24 T HN 0.704 nan 8.240 nan 0.000 0.529 25 P HA 0.082 nan 4.420 nan 0.000 0.266 25 P C 0.139 177.458 177.300 0.032 0.000 1.186 25 P CA -0.276 62.856 63.100 0.054 0.000 0.767 25 P CB 0.190 31.910 31.700 0.034 0.000 0.820 26 I N 3.130 123.710 120.570 0.017 0.000 2.813 26 I HA 0.008 4.179 4.170 0.000 0.000 0.287 26 I C 1.280 177.390 176.117 -0.012 0.000 1.196 26 I CA 0.578 61.849 61.300 -0.049 0.000 1.421 26 I CB -0.015 37.924 38.000 -0.103 0.000 1.365 26 I HN 0.346 nan 8.210 nan 0.000 0.591 27 R N 4.856 125.345 120.500 -0.019 0.000 2.902 27 R HA 0.638 4.979 4.340 0.000 0.000 0.258 27 R C -0.895 175.374 176.300 -0.052 0.000 1.071 27 R CA -1.178 54.936 56.100 0.024 0.000 1.024 27 R CB 1.381 31.791 30.300 0.182 0.000 1.184 27 R HN 0.402 nan 8.270 nan 0.000 0.492 28 M N 1.885 121.443 119.600 -0.070 0.000 2.098 28 M HA 0.148 4.628 4.480 0.000 0.000 0.265 28 M C 0.288 176.448 176.300 -0.235 0.000 0.940 28 M CA -0.239 54.991 55.300 -0.117 0.000 1.007 28 M CB 1.372 33.967 32.600 -0.008 0.000 1.823 28 M HN 0.586 nan 8.290 nan 0.000 0.453 29 Q N 3.154 122.622 119.800 -0.554 0.000 2.482 29 Q HA 0.375 4.715 4.340 0.000 0.000 0.209 29 Q C 0.906 176.933 176.000 0.045 0.000 0.961 29 Q CA 0.594 56.011 55.803 -0.643 0.000 0.945 29 Q CB -0.039 28.103 28.738 -0.994 0.000 1.012 29 Q HN 0.979 nan 8.270 nan 0.000 0.515 30 G N 0.739 109.552 108.800 0.022 0.000 2.552 30 G HA2 -0.357 3.603 3.960 0.000 0.000 0.265 30 G HA3 -0.357 3.603 3.960 0.000 0.000 0.265 30 G C 0.489 175.376 174.900 -0.022 0.000 1.234 30 G CA -0.236 44.891 45.100 0.045 0.000 0.944 30 G HN 0.654 nan 8.290 nan 0.000 0.568 31 G N -0.697 108.104 108.800 0.001 0.000 3.233 31 G HA2 0.366 4.326 3.960 0.000 0.000 0.227 31 G HA3 0.366 4.326 3.960 0.000 0.000 0.227 31 G C 0.654 175.581 174.900 0.045 0.000 1.175 31 G CA 0.955 46.048 45.100 -0.012 0.000 0.781 31 G HN 0.872 nan 8.290 nan 0.000 0.542 32 c N 0.406 119.063 118.600 0.095 0.000 2.539 32 c HA 0.539 5.110 4.570 0.000 0.000 0.392 32 c C 1.603 175.790 174.090 0.161 0.000 1.269 32 c CA -0.283 56.127 56.329 0.136 0.000 2.250 32 c CB 0.887 43.512 42.510 0.190 0.000 2.584 32 c HN 0.383 nan 8.230 nan 0.000 0.589 33 G N 1.821 110.742 108.800 0.202 0.000 3.213 33 G HA2 0.273 4.233 3.960 0.000 0.000 0.263 33 G HA3 0.273 4.233 3.960 0.000 0.000 0.263 33 G C 0.734 175.856 174.900 0.370 0.000 0.829 33 G CA 0.128 45.392 45.100 0.274 0.000 1.983 33 G HN 0.936 nan 8.290 nan 0.000 0.616 34 S N -1.021 114.818 115.700 0.232 0.000 2.663 34 S HA -0.045 4.425 4.470 0.000 0.000 0.243 34 S C 2.047 176.510 174.600 -0.227 0.000 1.009 34 S CA 0.272 58.466 58.200 -0.010 0.000 0.988 34 S CB -0.728 62.553 63.200 0.136 0.000 0.896 34 S HN 0.781 nan 8.310 nan 0.000 0.502 35 C N 1.382 120.681 119.300 -0.002 0.000 2.422 35 C HA -0.011 4.450 4.460 0.000 0.000 0.279 35 C C 2.717 177.632 174.990 -0.125 0.000 1.305 35 C CA 0.463 59.435 59.018 -0.076 0.000 1.757 35 C CB -2.010 25.672 27.740 -0.095 0.000 1.962 35 C HN 0.857 nan 8.230 nan 0.000 0.499 36 W N 2.694 123.984 121.300 -0.017 0.000 2.305 36 W HA -0.150 4.510 4.660 0.000 0.000 0.308 36 W C 2.183 178.655 176.519 -0.079 0.000 1.226 36 W CA 1.911 59.215 57.345 -0.068 0.000 1.253 36 W CB -1.641 27.781 29.460 -0.064 0.000 1.146 36 W HN 0.502 nan 8.180 nan 0.000 0.507 37 A N 0.757 122.888 122.820 -1.149 0.000 1.872 37 A HA -0.042 4.278 4.320 0.000 0.000 0.214 37 A C 1.932 179.192 177.584 -0.540 0.000 1.187 37 A CA 1.426 52.827 52.037 -1.060 0.000 0.614 37 A CB -1.458 16.562 19.000 -1.633 0.000 0.826 37 A HN 0.177 nan 8.150 nan 0.000 0.442 38 F N 0.543 120.171 119.950 -0.536 0.000 2.091 38 F HA -0.221 4.307 4.527 0.001 0.000 0.299 38 F C 3.028 178.663 175.800 -0.275 0.000 1.103 38 F CA 1.838 59.614 58.000 -0.373 0.000 1.228 38 F CB -0.610 38.190 39.000 -0.334 0.000 0.984 38 F HN 0.266 nan 8.300 nan 0.000 0.477 39 S N -0.176 115.481 115.700 -0.072 0.000 2.365 39 S HA -0.182 4.289 4.470 0.000 0.000 0.225 39 S C 2.431 176.980 174.600 -0.086 0.000 1.039 39 S CA 1.673 59.820 58.200 -0.088 0.000 1.033 39 S CB -1.037 62.103 63.200 -0.101 0.000 0.887 39 S HN 0.440 nan 8.310 nan 0.000 0.447 40 G N 0.319 109.047 108.800 -0.120 0.000 2.408 40 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 40 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 40 G C 1.495 176.330 174.900 -0.108 0.000 1.150 40 G CA 0.957 45.991 45.100 -0.110 0.000 0.776 40 G HN 0.473 nan 8.290 nan 0.000 0.542 41 V N 1.495 121.301 119.914 -0.180 0.000 2.307 41 V HA -0.087 4.033 4.120 0.000 0.000 0.245 41 V C 3.336 179.364 176.094 -0.109 0.000 1.045 41 V CA 1.914 64.101 62.300 -0.188 0.000 1.024 41 V CB -0.799 30.816 31.823 -0.345 0.000 0.651 41 V HN 0.460 nan 8.190 nan 0.000 0.449 42 A N 0.181 122.946 122.820 -0.091 0.000 1.903 42 A HA -0.269 4.052 4.320 0.000 0.000 0.219 42 A C 2.437 180.031 177.584 0.016 0.000 1.191 42 A CA 2.620 54.642 52.037 -0.025 0.000 0.638 42 A CB -0.971 18.023 19.000 -0.010 0.000 0.823 42 A HN 0.614 nan 8.150 nan 0.000 0.451 43 A N -1.200 121.627 122.820 0.012 0.000 1.883 43 A HA -0.123 4.198 4.320 0.000 0.000 0.217 43 A C 2.347 179.975 177.584 0.072 0.000 1.186 43 A CA 2.503 54.567 52.037 0.046 0.000 0.624 43 A CB -1.395 17.626 19.000 0.035 0.000 0.822 43 A HN 0.476 nan 8.150 nan 0.000 0.444 44 T N 0.048 114.644 114.554 0.069 0.000 2.674 44 T HA -0.143 4.207 4.350 0.000 0.000 0.265 44 T C 1.709 176.557 174.700 0.246 0.000 1.039 44 T CA 1.585 63.776 62.100 0.151 0.000 1.150 44 T CB -0.381 68.572 68.868 0.141 0.000 0.864 44 T HN 0.646 nan 8.240 nan 0.000 0.427 45 E N 0.774 121.050 120.200 0.127 0.000 2.267 45 E HA -0.121 4.230 4.350 0.000 0.000 0.197 45 E C 2.357 179.043 176.600 0.143 0.000 0.998 45 E CA 0.848 57.307 56.400 0.098 0.000 0.830 45 E CB -0.121 29.575 29.700 -0.007 0.000 0.751 45 E HN 0.316 nan 8.360 nan 0.000 0.491 46 S N 0.082 115.863 115.700 0.135 0.000 2.348 46 S HA -0.070 4.401 4.470 0.000 0.000 0.219 46 S C 2.088 176.799 174.600 0.184 0.000 1.033 46 S CA 0.928 59.213 58.200 0.142 0.000 0.974 46 S CB -0.070 63.205 63.200 0.125 0.000 0.868 46 S HN 0.346 nan 8.310 nan 0.000 0.459 47 A N -0.059 122.867 122.820 0.176 0.000 1.940 47 A HA -0.055 4.265 4.320 0.000 0.000 0.219 47 A C 1.919 179.594 177.584 0.151 0.000 1.176 47 A CA 1.564 53.708 52.037 0.179 0.000 0.631 47 A CB -1.060 17.912 19.000 -0.048 0.000 0.814 47 A HN 0.674 nan 8.150 nan 0.000 0.446 48 Y N -0.412 119.962 120.300 0.123 0.000 2.224 48 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 48 Y C 2.144 178.108 175.900 0.106 0.000 1.146 48 Y CA 1.646 59.808 58.100 0.102 0.000 1.182 48 Y CB -0.246 38.231 38.460 0.030 0.000 0.983 48 Y HN 0.214 nan 8.280 nan 0.000 0.524 49 L N -1.539 119.821 121.223 0.229 0.000 2.240 49 L HA -0.112 4.229 4.340 0.000 0.000 0.211 49 L C 2.409 179.356 176.870 0.128 0.000 1.106 49 L CA 0.960 55.890 54.840 0.150 0.000 0.793 49 L CB -0.389 41.737 42.059 0.112 0.000 0.927 49 L HN 0.173 nan 8.230 nan 0.000 0.446 50 A N -1.739 121.180 122.820 0.165 0.000 2.030 50 A HA -0.042 4.278 4.320 0.000 0.000 0.215 50 A C 1.671 179.215 177.584 -0.066 0.000 1.164 50 A CA 0.828 52.916 52.037 0.085 0.000 0.697 50 A CB -0.204 18.888 19.000 0.153 0.000 0.827 50 A HN 0.392 nan 8.150 nan 0.000 0.457 51 Y N -1.622 118.685 120.300 0.011 0.000 2.607 51 Y HA 0.185 4.735 4.550 0.000 0.000 0.276 51 Y C 2.172 178.074 175.900 0.003 0.000 1.117 51 Y CA 0.071 58.163 58.100 -0.014 0.000 1.273 51 Y CB 0.540 38.961 38.460 -0.065 0.000 1.282 51 Y HN 0.035 nan 8.280 nan 0.000 0.514 52 R N 0.103 120.707 120.500 0.173 0.000 2.397 52 R HA 0.113 4.454 4.340 0.000 0.000 0.241 52 R C 0.052 176.434 176.300 0.137 0.000 0.914 52 R CA 0.147 56.339 56.100 0.152 0.000 1.071 52 R CB -0.402 30.018 30.300 0.201 0.000 1.116 52 R HN 0.214 nan 8.270 nan 0.000 0.524 53 N N 1.477 120.249 118.700 0.120 0.000 2.725 53 N HA -0.127 4.613 4.740 0.000 0.000 0.249 53 N C -1.276 174.292 175.510 0.097 0.000 1.103 53 N CA 1.095 54.200 53.050 0.092 0.000 0.707 53 N CB -0.954 37.571 38.487 0.064 0.000 1.043 53 N HN 0.155 nan 8.380 nan 0.000 0.553 54 T N 0.112 114.746 114.554 0.133 0.000 2.842 54 T HA 0.392 4.742 4.350 0.000 0.000 0.308 54 T C 0.061 174.797 174.700 0.060 0.000 1.041 54 T CA -0.511 61.652 62.100 0.104 0.000 0.964 54 T CB 0.967 69.925 68.868 0.149 0.000 0.972 54 T HN 0.249 nan 8.240 nan 0.000 0.460 55 S N 4.824 120.534 115.700 0.018 0.000 2.414 55 S HA 0.493 4.963 4.470 0.000 0.000 0.290 55 S C 0.078 174.626 174.600 -0.086 0.000 1.160 55 S CA -0.885 57.307 58.200 -0.014 0.000 1.069 55 S CB -0.332 62.868 63.200 0.001 0.000 1.012 55 S HN 0.562 nan 8.310 nan 0.000 0.510 56 L N 2.035 123.165 121.223 -0.154 0.000 2.330 56 L HA 0.620 4.960 4.340 0.000 0.000 0.271 56 L C -0.262 176.485 176.870 -0.205 0.000 1.013 56 L CA -0.933 53.743 54.840 -0.275 0.000 0.816 56 L CB 1.257 42.990 42.059 -0.542 0.000 1.287 56 L HN 0.463 nan 8.230 nan 0.000 0.435 57 D N 2.245 122.523 120.400 -0.202 0.000 2.458 57 D HA 0.427 5.068 4.640 0.000 0.000 0.258 57 D C -0.529 175.652 176.300 -0.199 0.000 1.134 57 D CA -0.238 53.662 54.000 -0.166 0.000 0.915 57 D CB 0.560 41.295 40.800 -0.109 0.000 1.028 57 D HN 0.305 nan 8.370 nan 0.000 0.508 58 L N 0.904 121.984 121.223 -0.238 0.000 2.468 58 L HA 0.280 4.620 4.340 0.000 0.000 0.254 58 L C 0.985 177.708 176.870 -0.245 0.000 1.171 58 L CA -0.638 54.057 54.840 -0.241 0.000 0.809 58 L CB 0.907 42.817 42.059 -0.249 0.000 1.155 58 L HN 0.231 nan 8.230 nan 0.000 0.473 59 S N -0.156 115.403 115.700 -0.235 0.000 2.485 59 S HA 0.110 4.580 4.470 0.000 0.000 0.312 59 S C 0.709 175.068 174.600 -0.402 0.000 1.102 59 S CA -0.612 57.426 58.200 -0.271 0.000 1.066 59 S CB 0.215 63.273 63.200 -0.237 0.000 1.102 59 S HN 0.565 nan 8.310 nan 0.000 0.519 60 E N 2.928 122.823 120.200 -0.508 0.000 2.204 60 E HA -0.138 4.213 4.350 0.000 0.000 0.195 60 E C 1.843 178.172 176.600 -0.452 0.000 0.990 60 E CA 0.842 56.850 56.400 -0.654 0.000 0.821 60 E CB -0.091 28.892 29.700 -1.194 0.000 0.750 60 E HN 0.673 nan 8.360 nan 0.000 0.477 61 Q N 0.809 120.442 119.800 -0.279 0.000 2.170 61 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 61 Q C 1.900 177.519 176.000 -0.635 0.000 0.976 61 Q CA 1.640 57.308 55.803 -0.225 0.000 0.858 61 Q CB -0.045 28.688 28.738 -0.008 0.000 0.907 61 Q HN 0.427 nan 8.270 nan 0.000 0.433 62 E N -0.888 118.708 120.200 -1.007 0.000 2.031 62 E HA -0.200 4.150 4.350 0.000 0.000 0.193 62 E C 1.621 177.839 176.600 -0.638 0.000 0.994 62 E CA 1.193 56.944 56.400 -1.081 0.000 0.800 62 E CB -0.051 29.187 29.700 -0.769 0.000 0.752 62 E HN 0.311 nan 8.360 nan 0.000 0.447 63 L N 0.383 121.248 121.223 -0.597 0.000 2.043 63 L HA -0.212 4.128 4.340 0.000 0.000 0.212 63 L C 2.431 179.218 176.870 -0.139 0.000 1.075 63 L CA 1.146 55.697 54.840 -0.482 0.000 0.752 63 L CB -0.787 40.993 42.059 -0.465 0.000 0.891 63 L HN 0.103 nan 8.230 nan 0.000 0.432 64 V N -0.624 119.185 119.914 -0.175 0.000 2.594 64 V HA -0.238 3.883 4.120 0.000 0.000 0.253 64 V C 1.863 177.975 176.094 0.030 0.000 1.069 64 V CA 1.670 63.990 62.300 0.034 0.000 1.082 64 V CB -0.554 31.273 31.823 0.006 0.000 0.680 64 V HN 0.456 nan 8.190 nan 0.000 0.469 65 D N -0.891 119.479 120.400 -0.051 0.000 2.735 65 D HA 0.004 4.644 4.640 0.000 0.000 0.267 65 D C 2.024 178.321 176.300 -0.005 0.000 1.081 65 D CA 1.347 55.353 54.000 0.011 0.000 0.980 65 D CB -0.301 40.563 40.800 0.108 0.000 1.129 65 D HN 0.439 nan 8.370 nan 0.000 0.459 66 c N 1.276 119.841 118.600 -0.059 0.000 2.495 66 c HA 0.315 4.886 4.570 0.000 0.000 0.275 66 c C 2.558 176.664 174.090 0.026 0.000 1.392 66 c CA 0.432 56.778 56.329 0.029 0.000 1.766 66 c CB -0.646 41.945 42.510 0.136 0.000 1.933 66 c HN 0.341 nan 8.230 nan 0.000 0.519 67 A N -0.604 122.096 122.820 -0.201 0.000 2.044 67 A HA 0.249 4.569 4.320 0.000 0.000 0.213 67 A C 1.205 178.741 177.584 -0.080 0.000 1.169 67 A CA 0.763 52.751 52.037 -0.082 0.000 0.724 67 A CB -0.074 18.805 19.000 -0.202 0.000 0.840 67 A HN 0.422 nan 8.150 nan 0.000 0.463 68 S N -2.691 112.945 115.700 -0.107 0.000 2.526 68 S HA 0.505 4.975 4.470 0.000 0.000 0.293 68 S C 0.868 175.336 174.600 -0.220 0.000 1.092 68 S CA 0.431 58.464 58.200 -0.277 0.000 0.980 68 S CB 1.616 64.598 63.200 -0.364 0.000 1.048 68 S HN 0.587 nan 8.310 nan 0.000 0.483 69 Q N 2.092 121.698 119.800 -0.323 0.000 2.119 69 Q HA -0.011 4.330 4.340 0.000 0.000 0.201 69 Q C 0.650 176.583 176.000 -0.111 0.000 0.972 69 Q CA 2.234 57.933 55.803 -0.174 0.000 0.847 69 Q CB -0.883 27.794 28.738 -0.102 0.000 0.903 69 Q HN 1.036 nan 8.270 nan 0.000 0.433 70 H N -3.946 115.105 119.070 -0.031 0.000 2.380 70 H HA 0.625 5.182 4.556 0.000 0.000 0.231 70 H C 0.981 176.258 175.328 -0.085 0.000 1.415 70 H CA -0.445 55.576 56.048 -0.045 0.000 1.433 70 H CB 0.269 30.086 29.762 0.091 0.000 1.544 70 H HN 0.172 nan 8.280 nan 0.000 0.503 71 G N -0.037 108.768 108.800 0.009 0.000 2.462 71 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 71 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 71 G C 0.797 175.887 174.900 0.316 0.000 1.121 71 G CA 0.957 46.217 45.100 0.267 0.000 0.758 71 G HN 0.639 nan 8.290 nan 0.000 0.559 72 c N 0.089 118.684 118.600 -0.007 0.000 2.780 72 c HA 0.361 4.931 4.570 0.000 0.000 0.287 72 c C 0.940 175.026 174.090 -0.007 0.000 1.288 72 c CA -0.475 55.846 56.329 -0.013 0.000 1.713 72 c CB -1.398 41.065 42.510 -0.078 0.000 1.955 72 c HN 0.600 nan 8.230 nan 0.000 0.613 73 H N 0.017 119.227 119.070 0.234 0.000 2.567 73 H HA 0.438 4.994 4.556 0.000 0.000 0.267 73 H C 1.088 176.519 175.328 0.170 0.000 1.148 73 H CA 0.439 56.578 56.048 0.151 0.000 1.031 73 H CB 0.330 30.118 29.762 0.043 0.000 1.691 73 H HN 0.392 nan 8.280 nan 0.000 0.588 74 G N 0.687 109.672 108.800 0.308 0.000 2.719 74 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 74 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 74 G C -1.438 173.369 174.900 -0.155 0.000 1.201 74 G CA -0.400 44.816 45.100 0.194 0.000 0.768 74 G HN 0.318 nan 8.290 nan 0.000 0.629 75 D N -1.212 118.791 120.400 -0.662 0.000 2.768 75 D HA 0.672 5.312 4.640 0.000 0.000 0.327 75 D C 0.791 176.765 176.300 -0.543 0.000 1.302 75 D CA 0.460 53.967 54.000 -0.822 0.000 0.897 75 D CB 1.394 41.306 40.800 -1.480 0.000 1.420 75 D HN 1.014 nan 8.370 nan 0.000 0.494 76 T N -0.770 113.526 114.554 -0.430 0.000 2.899 76 T HA 0.358 4.708 4.350 0.000 0.000 0.295 76 T C 2.023 176.640 174.700 -0.138 0.000 1.033 76 T CA -0.449 61.509 62.100 -0.236 0.000 1.084 76 T CB 0.595 69.330 68.868 -0.223 0.000 0.979 76 T HN 0.361 nan 8.240 nan 0.000 0.532 77 I N 1.898 122.374 120.570 -0.157 0.000 2.163 77 I HA -0.059 4.111 4.170 0.000 0.000 0.243 77 I C -0.597 175.299 176.117 -0.369 0.000 1.085 77 I CA 0.930 62.093 61.300 -0.227 0.000 1.347 77 I CB -1.307 36.436 38.000 -0.428 0.000 1.044 77 I HN 0.537 nan 8.210 nan 0.000 0.408 78 P HA -0.203 nan 4.420 nan 0.000 0.216 78 P C 1.500 178.635 177.300 -0.274 0.000 1.153 78 P CA 1.367 64.209 63.100 -0.431 0.000 0.858 78 P CB -0.068 31.518 31.700 -0.190 0.000 0.789 79 R N -0.016 120.370 120.500 -0.190 0.000 2.112 79 R HA -0.144 4.196 4.340 0.000 0.000 0.242 79 R C 2.378 178.672 176.300 -0.010 0.000 1.137 79 R CA 2.375 58.390 56.100 -0.141 0.000 0.944 79 R CB -1.644 28.470 30.300 -0.310 0.000 0.857 79 R HN 0.216 nan 8.270 nan 0.000 0.435 80 G N -0.147 108.718 108.800 0.107 0.000 2.421 80 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 80 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 80 G C 1.520 176.432 174.900 0.020 0.000 1.171 80 G CA 1.016 46.229 45.100 0.188 0.000 0.775 80 G HN 0.358 nan 8.290 nan 0.000 0.543 81 I N 0.393 120.865 120.570 -0.163 0.000 2.353 81 I HA -0.061 4.110 4.170 0.000 0.000 0.248 81 I C 2.503 178.479 176.117 -0.234 0.000 1.119 81 I CA 0.862 61.996 61.300 -0.276 0.000 1.417 81 I CB -0.223 37.423 38.000 -0.589 0.000 1.078 81 I HN 0.214 nan 8.210 nan 0.000 0.421 82 E N -0.095 119.964 120.200 -0.235 0.000 2.418 82 E HA -0.207 4.143 4.350 0.000 0.000 0.197 82 E C 1.725 178.337 176.600 0.019 0.000 1.026 82 E CA 0.719 57.084 56.400 -0.058 0.000 0.862 82 E CB 0.053 29.744 29.700 -0.015 0.000 0.799 82 E HN 0.514 nan 8.360 nan 0.000 0.518 83 Y N 0.841 121.111 120.300 -0.050 0.000 2.201 83 Y HA -0.077 4.474 4.550 0.000 0.000 0.292 83 Y C 1.925 177.829 175.900 0.007 0.000 1.119 83 Y CA 1.067 59.160 58.100 -0.010 0.000 1.127 83 Y CB -0.024 38.440 38.460 0.007 0.000 1.019 83 Y HN -0.100 nan 8.280 nan 0.000 0.514 84 I N 0.292 121.009 120.570 0.245 0.000 2.163 84 I HA -0.390 3.780 4.170 0.000 0.000 0.243 84 I C 2.628 178.800 176.117 0.092 0.000 1.085 84 I CA 1.831 63.238 61.300 0.179 0.000 1.347 84 I CB -0.536 37.533 38.000 0.115 0.000 1.044 84 I HN 0.355 nan 8.210 nan 0.000 0.408 85 Q N 0.337 120.167 119.800 0.051 0.000 2.045 85 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 85 Q C 2.271 178.271 176.000 0.001 0.000 0.991 85 Q CA 2.200 58.028 55.803 0.041 0.000 0.851 85 Q CB -0.090 28.689 28.738 0.069 0.000 0.911 85 Q HN 0.537 nan 8.270 nan 0.000 0.418 86 Q N -1.248 118.521 119.800 -0.051 0.000 2.297 86 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 86 Q C 0.862 176.765 176.000 -0.163 0.000 0.931 86 Q CA 0.601 56.347 55.803 -0.096 0.000 0.885 86 Q CB 0.507 29.180 28.738 -0.108 0.000 0.991 86 Q HN 0.371 nan 8.270 nan 0.000 0.498 87 N N -0.505 118.044 118.700 -0.251 0.000 2.227 87 N HA 0.139 4.879 4.740 0.000 0.000 0.196 87 N C 0.292 175.763 175.510 -0.065 0.000 1.142 87 N CA 0.925 53.781 53.050 -0.323 0.000 0.887 87 N CB 1.358 39.415 38.487 -0.717 0.000 1.022 87 N HN 0.270 nan 8.380 nan 0.000 0.500 88 G N 1.044 109.897 108.800 0.089 0.000 2.888 88 G HA2 -0.201 3.759 3.960 0.000 0.000 0.441 88 G HA3 -0.201 3.759 3.960 0.000 0.000 0.441 88 G C -0.367 174.790 174.900 0.429 0.000 1.461 88 G CA -0.091 45.189 45.100 0.299 0.000 0.897 88 G HN 0.328 nan 8.290 nan 0.000 0.547 89 V N -2.138 117.918 119.914 0.237 0.000 2.769 89 V HA 0.883 5.003 4.120 0.000 0.000 0.312 89 V C 0.851 176.868 176.094 -0.129 0.000 1.061 89 V CA -0.398 61.921 62.300 0.033 0.000 0.931 89 V CB 1.258 33.065 31.823 -0.026 0.000 1.010 89 V HN 2.062 nan 8.190 nan 0.000 0.433 90 V N -0.026 119.712 119.914 -0.294 0.000 2.743 90 V HA 0.585 4.705 4.120 0.000 0.000 0.301 90 V C 0.328 176.371 176.094 -0.086 0.000 1.057 90 V CA -0.622 61.570 62.300 -0.181 0.000 1.006 90 V CB 0.706 32.397 31.823 -0.220 0.000 1.024 90 V HN 1.002 nan 8.190 nan 0.000 0.473 91 E N 1.076 121.249 120.200 -0.044 0.000 2.461 91 E HA -0.063 4.287 4.350 0.000 0.000 0.263 91 E C 0.951 177.515 176.600 -0.060 0.000 1.143 91 E CA 0.833 57.173 56.400 -0.101 0.000 0.994 91 E CB 0.461 30.106 29.700 -0.091 0.000 0.973 91 E HN 0.994 nan 8.360 nan 0.000 0.457 92 E N 1.620 121.776 120.200 -0.073 0.000 2.347 92 E HA -0.163 4.187 4.350 0.000 0.000 0.196 92 E C 1.291 177.900 176.600 0.015 0.000 1.008 92 E CA 1.217 57.600 56.400 -0.027 0.000 0.852 92 E CB 0.083 29.752 29.700 -0.052 0.000 0.783 92 E HN 0.380 nan 8.360 nan 0.000 0.505 93 R N 0.045 120.545 120.500 -0.000 0.000 2.148 93 R HA 0.042 4.382 4.340 0.000 0.000 0.227 93 R C 1.898 178.207 176.300 0.015 0.000 1.103 93 R CA 1.428 57.532 56.100 0.007 0.000 0.983 93 R CB -0.025 30.274 30.300 -0.001 0.000 0.874 93 R HN 0.149 nan 8.270 nan 0.000 0.451 94 S N -0.951 114.765 115.700 0.028 0.000 2.492 94 S HA 0.047 4.517 4.470 0.000 0.000 0.218 94 S C -0.256 174.368 174.600 0.040 0.000 1.016 94 S CA 0.068 58.282 58.200 0.024 0.000 0.916 94 S CB 0.281 63.499 63.200 0.031 0.000 0.791 94 S HN 0.212 nan 8.310 nan 0.000 0.513 95 Y N 2.866 123.144 120.300 -0.037 0.000 2.609 95 Y HA 0.415 4.966 4.550 0.000 0.000 0.350 95 Y C -3.143 172.740 175.900 -0.028 0.000 1.050 95 Y CA -3.335 54.743 58.100 -0.036 0.000 1.290 95 Y CB 0.780 39.209 38.460 -0.051 0.000 1.094 95 Y HN -0.003 nan 8.280 nan 0.000 0.583 96 P HA -0.006 nan 4.420 nan 0.000 0.269 96 P C -0.902 176.513 177.300 0.192 0.000 1.209 96 P CA 0.243 63.426 63.100 0.139 0.000 0.776 96 P CB 0.561 32.300 31.700 0.065 0.000 0.876 97 Y N 3.240 123.561 120.300 0.036 0.000 2.359 97 Y HA 0.237 4.788 4.550 0.000 0.000 0.334 97 Y C 1.084 177.011 175.900 0.046 0.000 1.058 97 Y CA 0.125 58.241 58.100 0.026 0.000 1.244 97 Y CB 0.546 39.014 38.460 0.012 0.000 1.187 97 Y HN 0.184 nan 8.280 nan 0.000 0.510 98 V N 2.230 121.858 119.914 -0.477 0.000 3.432 98 V HA 0.456 4.576 4.120 0.000 0.000 0.298 98 V C 0.923 176.706 176.094 -0.517 0.000 1.464 98 V CA -0.138 61.949 62.300 -0.354 0.000 1.046 98 V CB -0.541 31.181 31.823 -0.169 0.000 0.887 98 V HN 1.298 nan 8.190 nan 0.000 0.441 99 A N -0.425 121.716 122.820 -1.131 0.000 2.822 99 A HA 0.002 4.322 4.320 0.000 0.000 0.287 99 A C 0.593 178.021 177.584 -0.259 0.000 1.479 99 A CA 1.707 53.370 52.037 -0.623 0.000 0.779 99 A CB -2.356 16.522 19.000 -0.204 0.000 1.022 99 A HN 2.108 nan 8.150 nan 0.000 0.532 100 R N -0.166 120.188 120.500 -0.244 0.000 2.771 100 R HA 0.740 5.081 4.340 0.000 0.000 0.274 100 R C -0.229 176.031 176.300 -0.066 0.000 0.987 100 R CA -0.032 56.002 56.100 -0.110 0.000 0.908 100 R CB 0.660 30.907 30.300 -0.089 0.000 1.213 100 R HN 0.705 nan 8.270 nan 0.000 0.468 101 E N 2.501 122.680 120.200 -0.035 0.000 2.028 101 E HA 0.104 4.455 4.350 0.000 0.000 0.275 101 E C -0.424 176.180 176.600 0.007 0.000 1.171 101 E CA -0.105 56.285 56.400 -0.018 0.000 1.186 101 E CB 0.391 30.069 29.700 -0.036 0.000 1.256 101 E HN 0.544 nan 8.360 nan 0.000 0.474 102 Q N 0.371 120.182 119.800 0.017 0.000 2.247 102 Q HA 0.461 4.801 4.340 0.000 0.000 0.184 102 Q C 0.663 176.690 176.000 0.045 0.000 1.067 102 Q CA -0.480 55.340 55.803 0.029 0.000 1.115 102 Q CB 0.375 29.134 28.738 0.034 0.000 1.147 102 Q HN 0.383 nan 8.270 nan 0.000 0.599 103 R N -0.027 120.498 120.500 0.041 0.000 2.531 103 R HA 0.261 4.601 4.340 0.000 0.000 0.273 103 R C -0.242 176.108 176.300 0.083 0.000 1.070 103 R CA -0.455 55.675 56.100 0.049 0.000 1.112 103 R CB 0.018 30.335 30.300 0.029 0.000 1.049 103 R HN 0.774 nan 8.270 nan 0.000 0.508 104 c N 1.369 120.030 118.600 0.102 0.000 2.637 104 c HA 0.752 5.322 4.570 0.000 0.000 0.418 104 c C 0.914 175.086 174.090 0.136 0.000 1.319 104 c CA 0.401 56.833 56.329 0.171 0.000 1.949 104 c CB -0.681 41.920 42.510 0.151 0.000 2.639 104 c HN 1.165 nan 8.230 nan 0.000 0.594 105 R N 3.150 123.757 120.500 0.178 0.000 2.589 105 R HA 0.887 5.227 4.340 0.000 0.000 0.293 105 R C -0.082 176.293 176.300 0.125 0.000 0.963 105 R CA 0.008 56.095 56.100 -0.021 0.000 0.905 105 R CB 0.641 30.660 30.300 -0.469 0.000 1.144 105 R HN 1.305 nan 8.270 nan 0.000 0.459 106 R N 3.174 123.715 120.500 0.069 0.000 2.443 106 R HA 0.552 4.892 4.340 0.000 0.000 0.287 106 R C -2.231 174.111 176.300 0.070 0.000 1.425 106 R CA -1.248 54.926 56.100 0.124 0.000 1.300 106 R CB -0.085 30.284 30.300 0.115 0.000 1.129 106 R HN 0.826 nan 8.270 nan 0.000 0.577 107 P HA 0.357 nan 4.420 nan 0.000 0.282 107 P C -0.063 177.270 177.300 0.055 0.000 1.259 107 P CA -0.430 62.684 63.100 0.023 0.000 0.826 107 P CB 1.050 32.741 31.700 -0.015 0.000 1.064 108 N N 0.272 118.994 118.700 0.035 0.000 2.744 108 N HA 0.303 5.044 4.740 0.000 0.000 0.290 108 N C 0.116 175.652 175.510 0.044 0.000 1.206 108 N CA -0.131 52.944 53.050 0.042 0.000 1.119 108 N CB -0.546 37.956 38.487 0.025 0.000 1.449 108 N HN 0.486 nan 8.380 nan 0.000 0.514 109 S N -0.338 115.401 115.700 0.065 0.000 2.588 109 S HA 0.401 4.871 4.470 0.000 0.000 0.275 109 S C -1.013 173.631 174.600 0.075 0.000 1.130 109 S CA -0.536 57.697 58.200 0.055 0.000 0.855 109 S CB 1.443 64.666 63.200 0.037 0.000 1.116 109 S HN 0.724 nan 8.310 nan 0.000 0.472 110 Q N 2.286 122.120 119.800 0.056 0.000 2.313 110 Q HA 0.152 4.492 4.340 0.000 0.000 0.266 110 Q C -0.834 175.162 176.000 -0.006 0.000 0.989 110 Q CA 0.015 55.822 55.803 0.007 0.000 0.890 110 Q CB 0.328 29.018 28.738 -0.079 0.000 1.200 110 Q HN 0.682 nan 8.270 nan 0.000 0.396 111 H N 3.415 122.419 119.070 -0.109 0.000 2.502 111 H HA 0.187 4.743 4.556 0.000 0.000 0.327 111 H C -1.180 174.046 175.328 -0.170 0.000 1.099 111 H CA -0.060 55.966 56.048 -0.037 0.000 1.323 111 H CB 0.634 30.387 29.762 -0.015 0.000 1.450 111 H HN 0.586 nan 8.280 nan 0.000 0.502 112 Y N 1.093 121.431 120.300 0.064 0.000 2.331 112 Y HA 0.401 4.952 4.550 0.000 0.000 0.334 112 Y C 0.697 176.696 175.900 0.166 0.000 0.960 112 Y CA -0.533 57.602 58.100 0.058 0.000 1.130 112 Y CB 2.079 40.364 38.460 -0.291 0.000 1.164 112 Y HN 0.743 nan 8.280 nan 0.000 0.458 113 G N 2.537 111.570 108.800 0.389 0.000 3.251 113 G HA2 0.828 4.789 3.960 0.000 0.000 0.248 113 G HA3 0.828 4.789 3.960 0.000 0.000 0.248 113 G C -1.224 173.824 174.900 0.246 0.000 1.320 113 G CA -0.986 44.273 45.100 0.264 0.000 0.982 113 G HN 0.656 nan 8.290 nan 0.000 0.575 114 I N -3.149 117.488 120.570 0.112 0.000 2.913 114 I HA 0.574 4.744 4.170 0.000 0.000 0.302 114 I C 0.844 176.969 176.117 0.013 0.000 1.246 114 I CA -0.786 60.529 61.300 0.025 0.000 1.010 114 I CB 2.014 40.034 38.000 0.033 0.000 1.259 114 I HN 0.507 nan 8.210 nan 0.000 0.434 115 S N 2.531 118.214 115.700 -0.028 0.000 2.355 115 S HA 0.021 4.491 4.470 0.000 0.000 0.222 115 S C 0.743 175.357 174.600 0.023 0.000 1.031 115 S CA 1.542 59.733 58.200 -0.015 0.000 0.993 115 S CB -0.321 62.851 63.200 -0.046 0.000 0.859 115 S HN 0.849 nan 8.310 nan 0.000 0.453 116 N N -1.737 116.991 118.700 0.046 0.000 3.449 116 N HA 0.392 5.132 4.740 0.000 0.000 0.312 116 N C -2.003 173.633 175.510 0.209 0.000 1.557 116 N CA -0.084 53.026 53.050 0.100 0.000 0.864 116 N CB 1.426 39.925 38.487 0.021 0.000 1.799 116 N HN 0.375 nan 8.380 nan 0.000 0.554 117 Y N -1.436 118.875 120.300 0.018 0.000 2.638 117 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 117 Y C -1.386 174.554 175.900 0.068 0.000 1.182 117 Y CA -1.541 56.589 58.100 0.050 0.000 1.102 117 Y CB 0.088 38.591 38.460 0.071 0.000 1.343 117 Y HN 0.804 nan 8.280 nan 0.000 0.463 118 c N 1.446 120.007 118.600 -0.065 0.000 3.241 118 c HA 0.800 5.370 4.570 0.000 0.000 0.312 118 c C -1.181 172.915 174.090 0.010 0.000 1.350 118 c CA -0.803 55.418 56.329 -0.181 0.000 1.415 118 c CB 1.717 44.163 42.510 -0.107 0.000 1.770 118 c HN 1.205 nan 8.230 nan 0.000 0.466 119 Q N 0.889 120.655 119.800 -0.057 0.000 2.293 119 Q HA 0.622 4.963 4.340 0.000 0.000 0.261 119 Q C -0.840 175.109 176.000 -0.085 0.000 0.960 119 Q CA -0.591 55.126 55.803 -0.142 0.000 0.882 119 Q CB 1.103 29.738 28.738 -0.172 0.000 1.275 119 Q HN 0.783 nan 8.270 nan 0.000 0.445 120 I N 4.882 125.380 120.570 -0.121 0.000 2.406 120 I HA 0.095 4.265 4.170 0.000 0.000 0.293 120 I C -0.841 175.268 176.117 -0.014 0.000 1.101 120 I CA 0.098 61.359 61.300 -0.065 0.000 1.334 120 I CB -0.355 37.591 38.000 -0.090 0.000 1.421 120 I HN 0.575 nan 8.210 nan 0.000 0.513 121 Y N 9.003 129.244 120.300 -0.099 0.000 2.441 121 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 121 Y C -2.317 173.549 175.900 -0.057 0.000 1.061 121 Y CA -1.934 56.118 58.100 -0.081 0.000 1.032 121 Y CB 1.854 40.275 38.460 -0.065 0.000 1.266 121 Y HN 0.410 nan 8.280 nan 0.000 0.441 122 P HA 0.185 nan 4.420 nan 0.000 0.268 122 P C -2.879 174.154 177.300 -0.445 0.000 1.205 122 P CA -1.142 61.344 63.100 -1.022 0.000 0.771 122 P CB 0.405 31.687 31.700 -0.696 0.000 0.858 123 P HA 0.074 nan 4.420 nan 0.000 0.271 123 P C -0.558 176.647 177.300 -0.158 0.000 1.233 123 P CA 0.530 63.501 63.100 -0.215 0.000 0.764 123 P CB 0.573 32.142 31.700 -0.219 0.000 0.825 124 D N 1.516 121.855 120.400 -0.101 0.000 2.661 124 D HA 0.081 4.722 4.640 0.000 0.000 0.228 124 D C 0.694 177.007 176.300 0.022 0.000 1.183 124 D CA -0.831 53.144 54.000 -0.043 0.000 0.844 124 D CB 1.493 42.262 40.800 -0.051 0.000 1.555 124 D HN -0.019 nan 8.370 nan 0.000 0.453 125 V N 1.721 121.694 119.914 0.098 0.000 2.324 125 V HA -0.308 3.812 4.120 0.000 0.000 0.250 125 V C 3.104 179.285 176.094 0.146 0.000 1.060 125 V CA 3.284 65.731 62.300 0.246 0.000 1.042 125 V CB -1.430 30.499 31.823 0.177 0.000 0.650 125 V HN 0.870 nan 8.190 nan 0.000 0.450 126 K N -0.310 120.109 120.400 0.032 0.000 2.044 126 K HA -0.307 4.014 4.320 0.000 0.000 0.210 126 K C 2.019 178.627 176.600 0.013 0.000 1.049 126 K CA 2.226 58.509 56.287 -0.008 0.000 0.927 126 K CB -1.019 31.467 32.500 -0.023 0.000 0.713 126 K HN 0.651 nan 8.250 nan 0.000 0.443 127 Q N -0.655 119.151 119.800 0.010 0.000 2.181 127 Q HA -0.018 4.322 4.340 0.000 0.000 0.205 127 Q C 2.267 178.280 176.000 0.022 0.000 0.980 127 Q CA 1.500 57.306 55.803 0.005 0.000 0.862 127 Q CB -0.326 28.399 28.738 -0.022 0.000 0.905 127 Q HN 0.699 nan 8.270 nan 0.000 0.429 128 I N -0.162 120.432 120.570 0.040 0.000 2.286 128 I HA -0.240 3.930 4.170 0.000 0.000 0.245 128 I C 2.180 178.373 176.117 0.127 0.000 1.104 128 I CA 0.981 62.298 61.300 0.029 0.000 1.397 128 I CB -0.113 37.817 38.000 -0.118 0.000 1.072 128 I HN 0.094 nan 8.210 nan 0.000 0.417 129 R N 0.833 121.422 120.500 0.149 0.000 2.066 129 R HA -0.125 4.215 4.340 0.000 0.000 0.232 129 R C 2.169 178.568 176.300 0.164 0.000 1.131 129 R CA 1.232 57.410 56.100 0.129 0.000 0.955 129 R CB -0.306 29.867 30.300 -0.213 0.000 0.851 129 R HN 0.353 nan 8.270 nan 0.000 0.432 130 E N 0.562 120.815 120.200 0.089 0.000 2.097 130 E HA -0.249 4.101 4.350 0.000 0.000 0.196 130 E C 1.994 178.651 176.600 0.095 0.000 1.000 130 E CA 1.537 57.985 56.400 0.080 0.000 0.804 130 E CB -0.149 29.577 29.700 0.043 0.000 0.740 130 E HN 0.415 nan 8.360 nan 0.000 0.454 131 A N 0.583 123.458 122.820 0.092 0.000 1.929 131 A HA -0.070 4.251 4.320 0.000 0.000 0.216 131 A C 2.128 179.790 177.584 0.131 0.000 1.176 131 A CA 0.701 52.792 52.037 0.091 0.000 0.628 131 A CB -0.393 18.645 19.000 0.062 0.000 0.816 131 A HN 0.114 nan 8.150 nan 0.000 0.444 132 L N -0.591 120.738 121.223 0.177 0.000 2.131 132 L HA -0.125 4.215 4.340 0.000 0.000 0.210 132 L C 2.398 179.428 176.870 0.267 0.000 1.092 132 L CA 1.608 56.589 54.840 0.234 0.000 0.759 132 L CB -0.445 41.799 42.059 0.309 0.000 0.903 132 L HN 0.286 nan 8.230 nan 0.000 0.435 133 T N -1.589 113.103 114.554 0.231 0.000 3.067 133 T HA -0.080 4.271 4.350 0.000 0.000 0.261 133 T C 1.778 176.513 174.700 0.058 0.000 1.110 133 T CA 0.741 62.957 62.100 0.193 0.000 1.113 133 T CB 0.109 69.084 68.868 0.177 0.000 0.917 133 T HN 0.378 nan 8.240 nan 0.000 0.499 134 Q N 0.215 120.043 119.800 0.046 0.000 2.349 134 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 134 Q C 2.549 178.519 176.000 -0.049 0.000 0.920 134 Q CA 1.161 56.954 55.803 -0.016 0.000 0.901 134 Q CB 0.328 29.084 28.738 0.030 0.000 1.021 134 Q HN 0.589 nan 8.270 nan 0.000 0.519 135 T N -4.065 110.516 114.554 0.046 0.000 3.000 135 T HA 0.006 4.356 4.350 0.000 0.000 0.248 135 T C 0.122 174.908 174.700 0.143 0.000 1.034 135 T CA 0.109 62.297 62.100 0.147 0.000 1.060 135 T CB 0.146 69.158 68.868 0.239 0.000 0.983 135 T HN 0.177 nan 8.240 nan 0.000 0.482 136 H N 0.940 120.046 119.070 0.061 0.000 2.770 136 H HA -0.085 4.471 4.556 0.000 0.000 0.309 136 H C -0.470 174.909 175.328 0.084 0.000 1.206 136 H CA 0.827 56.897 56.048 0.037 0.000 1.147 136 H CB -2.305 27.436 29.762 -0.035 0.000 1.422 136 H HN 0.446 nan 8.280 nan 0.000 0.420 137 T N -0.632 114.061 114.554 0.231 0.000 2.916 137 T HA 0.713 5.064 4.350 0.000 0.000 0.298 137 T C 0.049 174.837 174.700 0.147 0.000 1.031 137 T CA -0.060 62.159 62.100 0.198 0.000 0.993 137 T CB 1.618 70.635 68.868 0.247 0.000 1.045 137 T HN 0.544 nan 8.240 nan 0.000 0.454 138 A N 3.628 126.521 122.820 0.122 0.000 2.511 138 A HA 0.520 4.841 4.320 0.000 0.000 0.242 138 A C 0.009 177.641 177.584 0.081 0.000 1.069 138 A CA 0.066 52.162 52.037 0.097 0.000 0.763 138 A CB -0.286 18.769 19.000 0.091 0.000 1.001 138 A HN 0.822 nan 8.150 nan 0.000 0.498 139 I N 2.196 122.798 120.570 0.053 0.000 2.321 139 I HA 0.364 4.534 4.170 0.000 0.000 0.291 139 I C 0.856 176.989 176.117 0.028 0.000 0.998 139 I CA -0.221 61.103 61.300 0.039 0.000 1.227 139 I CB 1.519 39.508 38.000 -0.019 0.000 1.368 139 I HN 0.753 nan 8.210 nan 0.000 0.466 140 A N 7.203 130.075 122.820 0.086 0.000 2.488 140 A HA 0.534 4.854 4.320 0.000 0.000 0.249 140 A C -0.178 177.498 177.584 0.154 0.000 1.083 140 A CA -0.143 51.951 52.037 0.095 0.000 0.768 140 A CB 0.182 19.245 19.000 0.105 0.000 1.017 140 A HN 0.641 nan 8.150 nan 0.000 0.496 141 V N 0.731 120.684 119.914 0.064 0.000 3.087 141 V HA 0.741 4.862 4.120 0.000 0.000 0.306 141 V C -0.609 175.509 176.094 0.039 0.000 1.187 141 V CA -0.890 61.433 62.300 0.038 0.000 0.999 141 V CB 1.624 33.374 31.823 -0.121 0.000 1.049 141 V HN 0.695 nan 8.190 nan 0.000 0.431 142 I N 3.874 124.506 120.570 0.104 0.000 2.441 142 I HA 0.657 4.827 4.170 0.000 0.000 0.295 142 I C -0.369 175.806 176.117 0.096 0.000 0.994 142 I CA -0.779 60.588 61.300 0.112 0.000 1.144 142 I CB 1.895 40.006 38.000 0.184 0.000 1.314 142 I HN 0.812 nan 8.210 nan 0.000 0.445 143 I N 1.038 121.661 120.570 0.089 0.000 2.646 143 I HA 0.809 4.979 4.170 0.000 0.000 0.299 143 I C -0.079 176.148 176.117 0.183 0.000 1.036 143 I CA -0.696 60.655 61.300 0.084 0.000 1.074 143 I CB 2.199 40.173 38.000 -0.043 0.000 1.258 143 I HN 0.587 nan 8.210 nan 0.000 0.430 144 G N 6.321 115.224 108.800 0.171 0.000 2.716 144 G HA2 0.582 4.543 3.960 0.000 0.000 0.333 144 G HA3 0.582 4.543 3.960 0.000 0.000 0.333 144 G C -0.532 174.329 174.900 -0.066 0.000 1.168 144 G CA -0.482 44.662 45.100 0.074 0.000 1.064 144 G HN 0.587 nan 8.290 nan 0.000 0.479 145 I N 2.444 122.919 120.570 -0.158 0.000 2.406 145 I HA 0.090 4.260 4.170 0.000 0.000 0.293 145 I C 1.280 177.330 176.117 -0.112 0.000 1.101 145 I CA -0.086 61.097 61.300 -0.194 0.000 1.334 145 I CB 1.164 38.966 38.000 -0.330 0.000 1.421 145 I HN 0.490 nan 8.210 nan 0.000 0.513 146 K N 2.886 123.251 120.400 -0.059 0.000 2.098 146 K HA -0.011 4.310 4.320 0.000 0.000 0.203 146 K C 0.485 177.076 176.600 -0.016 0.000 1.051 146 K CA 0.645 56.914 56.287 -0.030 0.000 0.957 146 K CB 0.136 32.633 32.500 -0.005 0.000 0.738 146 K HN 0.454 nan 8.250 nan 0.000 0.447 147 D N 1.412 121.817 120.400 0.008 0.000 2.500 147 D HA 0.032 4.672 4.640 0.000 0.000 0.219 147 D C 0.470 176.837 176.300 0.110 0.000 1.137 147 D CA -0.164 53.862 54.000 0.044 0.000 0.946 147 D CB 0.952 41.789 40.800 0.062 0.000 1.022 147 D HN -0.102 nan 8.370 nan 0.000 0.518 148 L N 4.224 125.508 121.223 0.102 0.000 2.156 148 L HA -0.059 4.281 4.340 0.000 0.000 0.208 148 L C 2.561 179.551 176.870 0.201 0.000 1.095 148 L CA 1.763 56.702 54.840 0.166 0.000 0.770 148 L CB -0.520 41.596 42.059 0.096 0.000 0.914 148 L HN 0.385 nan 8.230 nan 0.000 0.439 149 R N -0.190 120.399 120.500 0.148 0.000 2.073 149 R HA -0.011 4.329 4.340 0.000 0.000 0.234 149 R C 2.303 178.742 176.300 0.231 0.000 1.134 149 R CA 1.755 57.955 56.100 0.168 0.000 0.952 149 R CB -1.891 28.498 30.300 0.147 0.000 0.850 149 R HN 0.580 nan 8.270 nan 0.000 0.433 150 A N -0.371 122.578 122.820 0.214 0.000 1.940 150 A HA 0.008 4.328 4.320 0.000 0.000 0.219 150 A C 2.236 179.998 177.584 0.298 0.000 1.176 150 A CA 1.537 53.708 52.037 0.222 0.000 0.631 150 A CB -0.548 18.549 19.000 0.162 0.000 0.814 150 A HN 0.632 nan 8.150 nan 0.000 0.446 151 F N 0.312 120.366 119.950 0.173 0.000 2.163 151 F HA -0.079 4.448 4.527 0.000 0.000 0.297 151 F C 2.452 178.547 175.800 0.492 0.000 1.094 151 F CA 1.902 60.058 58.000 0.261 0.000 1.290 151 F CB -0.433 38.699 39.000 0.219 0.000 1.017 151 F HN 0.281 nan 8.300 nan 0.000 0.483 152 Q N -1.114 118.917 119.800 0.385 0.000 2.170 152 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 152 Q C 1.392 177.424 176.000 0.055 0.000 0.976 152 Q CA 1.438 57.384 55.803 0.238 0.000 0.858 152 Q CB -0.181 28.486 28.738 -0.118 0.000 0.907 152 Q HN 0.463 nan 8.270 nan 0.000 0.433 153 H N -1.558 117.641 119.070 0.215 0.000 2.529 153 H HA 0.031 4.588 4.556 0.001 0.000 0.277 153 H C -0.469 174.866 175.328 0.011 0.000 1.004 153 H CA -0.241 55.864 56.048 0.095 0.000 1.167 153 H CB -0.208 29.595 29.762 0.067 0.000 1.445 153 H HN 0.211 nan 8.280 nan 0.000 0.554 154 Y N 3.659 123.908 120.300 -0.084 0.000 2.712 154 Y HA -0.058 4.492 4.550 0.000 0.000 0.333 154 Y C 0.784 176.430 175.900 -0.423 0.000 1.225 154 Y CA -0.240 57.699 58.100 -0.269 0.000 1.499 154 Y CB 0.724 38.949 38.460 -0.392 0.000 1.288 154 Y HN 0.106 nan 8.280 nan 0.000 0.575 155 D N 2.410 122.261 120.400 -0.915 0.000 2.440 155 D HA 0.156 4.796 4.640 0.000 0.000 0.216 155 D C 1.450 177.242 176.300 -0.846 0.000 1.150 155 D CA 0.312 53.885 54.000 -0.713 0.000 0.832 155 D CB -0.194 40.382 40.800 -0.374 0.000 0.992 155 D HN 0.935 nan 8.370 nan 0.000 0.502 156 G N 0.120 107.987 108.800 -1.555 0.000 2.186 156 G HA2 -0.433 3.527 3.960 0.000 0.000 0.266 156 G HA3 -0.433 3.527 3.960 0.000 0.000 0.266 156 G C 1.343 176.076 174.900 -0.278 0.000 0.982 156 G CA 0.937 45.578 45.100 -0.765 0.000 0.670 156 G HN 0.804 nan 8.290 nan 0.000 0.533 157 R N -0.891 119.389 120.500 -0.367 0.000 2.254 157 R HA 0.567 4.907 4.340 0.000 0.000 0.195 157 R C 1.315 177.517 176.300 -0.162 0.000 0.957 157 R CA 2.018 57.994 56.100 -0.208 0.000 1.024 157 R CB -0.241 29.945 30.300 -0.190 0.000 0.952 157 R HN 0.807 nan 8.270 nan 0.000 0.484 158 T N -0.737 113.749 114.554 -0.113 0.000 2.916 158 T HA 0.629 4.979 4.350 0.000 0.000 0.292 158 T C -0.405 174.326 174.700 0.051 0.000 1.064 158 T CA -0.566 61.502 62.100 -0.053 0.000 1.011 158 T CB 1.761 70.613 68.868 -0.026 0.000 1.152 158 T HN 0.192 nan 8.240 nan 0.000 0.510 159 I N 1.453 122.000 120.570 -0.038 0.000 2.416 159 I HA 0.231 4.401 4.170 0.000 0.000 0.288 159 I C 0.139 176.244 176.117 -0.020 0.000 1.051 159 I CA -0.332 60.961 61.300 -0.012 0.000 1.375 159 I CB 0.369 38.327 38.000 -0.071 0.000 1.407 159 I HN 0.442 nan 8.210 nan 0.000 0.516 160 I N 7.044 127.543 120.570 -0.119 0.000 2.505 160 I HA 0.003 4.173 4.170 0.000 0.000 0.287 160 I C 1.041 177.089 176.117 -0.115 0.000 1.104 160 I CA 0.489 61.638 61.300 -0.252 0.000 1.387 160 I CB 0.241 37.884 38.000 -0.596 0.000 1.404 160 I HN 0.707 nan 8.210 nan 0.000 0.528 161 Q N 5.635 125.360 119.800 -0.124 0.000 2.246 161 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 161 Q C -0.162 175.889 176.000 0.086 0.000 0.851 161 Q CA 0.172 55.982 55.803 0.012 0.000 0.945 161 Q CB 0.640 29.416 28.738 0.064 0.000 1.122 161 Q HN 0.745 nan 8.270 nan 0.000 0.508 162 H N -2.209 116.883 119.070 0.036 0.000 3.003 162 H HA 0.447 5.004 4.556 0.000 0.000 0.327 162 H C -1.938 173.410 175.328 0.033 0.000 1.353 162 H CA -0.821 55.252 56.048 0.041 0.000 1.142 162 H CB 1.763 31.546 29.762 0.034 0.000 1.864 162 H HN -0.118 nan 8.280 nan 0.000 0.529 163 D N 1.180 121.710 120.400 0.217 0.000 2.542 163 D HA 0.248 4.888 4.640 0.000 0.000 0.252 163 D C -1.150 175.237 176.300 0.146 0.000 1.222 163 D CA -0.332 53.750 54.000 0.138 0.000 0.895 163 D CB 1.135 41.986 40.800 0.085 0.000 1.207 163 D HN 0.405 nan 8.370 nan 0.000 0.558 164 N N 2.173 120.959 118.700 0.143 0.000 2.430 164 N HA 0.817 5.557 4.740 0.000 0.000 0.292 164 N C 0.187 175.676 175.510 -0.035 0.000 1.051 164 N CA 0.013 53.096 53.050 0.055 0.000 0.917 164 N CB 1.839 40.361 38.487 0.058 0.000 1.164 164 N HN 0.663 nan 8.380 nan 0.000 0.484 165 G N 0.400 109.139 108.800 -0.102 0.000 2.352 165 G HA2 -0.004 3.956 3.960 0.000 0.000 0.283 165 G HA3 -0.004 3.956 3.960 0.000 0.000 0.283 165 G C -0.919 173.919 174.900 -0.104 0.000 1.308 165 G CA -0.457 44.502 45.100 -0.236 0.000 0.892 165 G HN 0.326 nan 8.290 nan 0.000 0.504 166 Y N 0.598 120.910 120.300 0.021 0.000 2.331 166 Y HA 0.413 4.963 4.550 0.000 0.000 0.282 166 Y C 1.410 177.316 175.900 0.010 0.000 1.140 166 Y CA 0.883 58.993 58.100 0.017 0.000 1.198 166 Y CB -0.139 38.330 38.460 0.015 0.000 1.159 166 Y HN 0.512 nan 8.280 nan 0.000 0.512 167 Q N 0.898 120.801 119.800 0.173 0.000 2.375 167 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 167 Q C -2.787 173.195 176.000 -0.030 0.000 1.074 167 Q CA -2.422 53.420 55.803 0.065 0.000 0.808 167 Q CB 1.857 30.628 28.738 0.055 0.000 1.327 167 Q HN -0.025 nan 8.270 nan 0.000 0.441 168 P HA 0.077 nan 4.420 nan 0.000 0.274 168 P C -0.957 176.061 177.300 -0.471 0.000 1.231 168 P CA -0.340 62.580 63.100 -0.300 0.000 0.790 168 P CB 0.670 32.147 31.700 -0.372 0.000 0.951 169 N N 2.278 120.755 118.700 -0.372 0.000 2.501 169 N HA 0.168 4.908 4.740 0.000 0.000 0.245 169 N C -0.442 174.910 175.510 -0.264 0.000 0.974 169 N CA -0.327 52.559 53.050 -0.273 0.000 0.941 169 N CB 0.472 38.909 38.487 -0.084 0.000 1.122 169 N HN 0.414 nan 8.380 nan 0.000 0.507 170 Y N 0.872 121.226 120.300 0.089 0.000 2.425 170 Y HA 0.106 4.656 4.550 0.001 0.000 0.331 170 Y C 0.697 176.701 175.900 0.174 0.000 1.157 170 Y CA 0.044 58.205 58.100 0.102 0.000 1.372 170 Y CB 0.464 38.974 38.460 0.083 0.000 1.253 170 Y HN 0.511 nan 8.280 nan 0.000 0.536 171 H N 1.330 120.496 119.070 0.161 0.000 2.856 171 H HA 0.644 5.200 4.556 0.001 0.000 0.355 171 H C -1.235 174.119 175.328 0.043 0.000 1.079 171 H CA -0.883 55.214 56.048 0.081 0.000 1.240 171 H CB 1.158 30.907 29.762 -0.020 0.000 1.701 171 H HN 0.802 nan 8.280 nan 0.000 0.527 172 A N 4.138 126.772 122.820 -0.310 0.000 2.363 172 A HA 0.633 4.953 4.320 0.000 0.000 0.270 172 A C -0.201 177.088 177.584 -0.491 0.000 1.121 172 A CA 0.352 52.229 52.037 -0.267 0.000 0.800 172 A CB -0.086 18.843 19.000 -0.118 0.000 1.052 172 A HN 0.743 nan 8.150 nan 0.000 0.493 173 V N 0.336 120.076 119.914 -0.291 0.000 3.069 173 V HA 0.765 4.886 4.120 0.000 0.000 0.312 173 V C -0.845 175.155 176.094 -0.157 0.000 1.369 173 V CA -1.315 60.822 62.300 -0.273 0.000 1.047 173 V CB 1.634 33.298 31.823 -0.266 0.000 1.098 173 V HN 0.822 nan 8.190 nan 0.000 0.473 174 N N -0.496 118.131 118.700 -0.122 0.000 2.310 174 N HA 0.692 5.432 4.740 0.000 0.000 0.292 174 N C -1.275 174.210 175.510 -0.041 0.000 1.049 174 N CA -0.483 52.531 53.050 -0.059 0.000 0.849 174 N CB 2.287 40.772 38.487 -0.004 0.000 1.532 174 N HN 0.753 nan 8.380 nan 0.000 0.479 175 I N 1.865 122.393 120.570 -0.070 0.000 2.371 175 I HA 0.147 4.317 4.170 0.000 0.000 0.290 175 I C 0.672 176.828 176.117 0.065 0.000 1.028 175 I CA -0.429 60.844 61.300 -0.044 0.000 1.345 175 I CB 0.852 38.707 38.000 -0.241 0.000 1.407 175 I HN 0.485 nan 8.210 nan 0.000 0.501 176 V N 2.705 122.703 119.914 0.140 0.000 3.017 176 V HA 0.772 4.892 4.120 0.000 0.000 0.354 176 V C 0.150 176.320 176.094 0.125 0.000 1.389 176 V CA 0.251 62.630 62.300 0.131 0.000 1.163 176 V CB -0.163 31.742 31.823 0.137 0.000 1.178 176 V HN 1.002 nan 8.190 nan 0.000 0.547 177 G N 0.345 109.280 108.800 0.225 0.000 2.362 177 G HA2 0.437 4.397 3.960 0.000 0.000 0.288 177 G HA3 0.437 4.397 3.960 0.000 0.000 0.288 177 G C -1.390 173.743 174.900 0.388 0.000 1.305 177 G CA 0.083 45.295 45.100 0.186 0.000 0.910 177 G HN 1.791 nan 8.290 nan 0.000 0.518 178 Y N -2.349 118.016 120.300 0.107 0.000 2.620 178 Y HA 0.812 5.362 4.550 0.000 0.000 0.331 178 Y C 0.162 175.873 175.900 -0.315 0.000 1.173 178 Y CA -0.326 57.704 58.100 -0.118 0.000 1.076 178 Y CB 0.903 39.265 38.460 -0.163 0.000 1.336 178 Y HN 1.882 nan 8.280 nan 0.000 0.459 179 G N 0.428 108.851 108.800 -0.629 0.000 2.846 179 G HA2 0.720 4.680 3.960 0.000 0.000 0.299 179 G HA3 0.720 4.680 3.960 0.000 0.000 0.299 179 G C -1.674 172.862 174.900 -0.607 0.000 1.242 179 G CA -0.847 43.944 45.100 -0.515 0.000 0.800 179 G HN 0.927 nan 8.290 nan 0.000 0.538 180 S N -1.492 114.102 115.700 -0.177 0.000 2.588 180 S HA 0.828 5.298 4.470 0.000 0.000 0.275 180 S C -1.077 173.654 174.600 0.219 0.000 1.130 180 S CA -0.539 57.685 58.200 0.041 0.000 0.855 180 S CB 1.915 65.112 63.200 -0.005 0.000 1.116 180 S HN 1.195 nan 8.310 nan 0.000 0.472 181 T N 0.043 114.716 114.554 0.198 0.000 3.393 181 T HA 0.471 4.821 4.350 0.000 0.000 0.359 181 T C -0.417 174.315 174.700 0.054 0.000 1.380 181 T CA 0.927 63.091 62.100 0.107 0.000 1.132 181 T CB 0.647 69.561 68.868 0.076 0.000 1.284 181 T HN 1.806 nan 8.240 nan 0.000 0.477 182 Q N 1.862 121.677 119.800 0.025 0.000 2.457 182 Q HA -0.052 4.288 4.340 0.000 0.000 0.283 182 Q C 1.916 177.929 176.000 0.021 0.000 1.234 182 Q CA 2.355 58.166 55.803 0.015 0.000 0.877 182 Q CB -2.799 25.941 28.738 0.004 0.000 1.250 182 Q HN 2.862 nan 8.270 nan 0.000 0.481 183 G N -1.076 107.739 108.800 0.025 0.000 2.198 183 G HA2 -0.032 3.929 3.960 0.000 0.000 0.260 183 G HA3 -0.032 3.929 3.960 0.000 0.000 0.260 183 G C -0.124 174.793 174.900 0.028 0.000 1.025 183 G CA 0.870 45.982 45.100 0.020 0.000 0.769 183 G HN 1.811 nan 8.290 nan 0.000 0.507 184 D N 0.327 120.759 120.400 0.055 0.000 2.549 184 D HA 0.466 5.106 4.640 0.000 0.000 0.251 184 D C -0.379 175.997 176.300 0.125 0.000 1.153 184 D CA -0.665 53.382 54.000 0.078 0.000 0.861 184 D CB 0.906 41.759 40.800 0.087 0.000 1.207 184 D HN 0.079 nan 8.370 nan 0.000 0.543 185 D N 2.490 122.911 120.400 0.034 0.000 2.264 185 D HA 0.353 4.993 4.640 0.000 0.000 0.249 185 D C -0.318 175.971 176.300 -0.019 0.000 1.070 185 D CA 0.104 54.056 54.000 -0.081 0.000 0.912 185 D CB 1.217 41.888 40.800 -0.215 0.000 1.193 185 D HN 0.498 nan 8.370 nan 0.000 0.427 186 Y N -2.488 117.710 120.300 -0.170 0.000 2.624 186 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 186 Y C -1.920 173.922 175.900 -0.096 0.000 1.155 186 Y CA -1.581 56.475 58.100 -0.074 0.000 1.046 186 Y CB 0.578 39.114 38.460 0.128 0.000 1.316 186 Y HN 0.294 nan 8.280 nan 0.000 0.457 187 W N 2.941 124.495 121.300 0.424 0.000 2.496 187 W HA 0.737 5.397 4.660 0.000 0.000 0.327 187 W C -0.843 175.975 176.519 0.498 0.000 1.086 187 W CA -0.907 56.643 57.345 0.342 0.000 1.222 187 W CB 1.542 31.131 29.460 0.216 0.000 1.304 187 W HN 0.381 nan 8.180 nan 0.000 0.547 188 I N 3.168 124.121 120.570 0.639 0.000 2.395 188 I HA 0.343 4.513 4.170 0.000 0.000 0.289 188 I C -0.258 176.045 176.117 0.311 0.000 1.023 188 I CA -0.739 60.819 61.300 0.431 0.000 1.350 188 I CB 0.445 38.624 38.000 0.298 0.000 1.409 188 I HN -0.006 nan 8.210 nan 0.000 0.507 189 V N 6.300 126.379 119.914 0.275 0.000 2.577 189 V HA 0.431 4.551 4.120 0.000 0.000 0.303 189 V C -0.151 176.158 176.094 0.358 0.000 1.042 189 V CA -0.785 61.652 62.300 0.228 0.000 0.872 189 V CB 1.960 33.783 31.823 -0.001 0.000 0.998 189 V HN 0.702 nan 8.190 nan 0.000 0.423 190 R N 3.485 124.123 120.500 0.231 0.000 2.265 190 R HA 0.471 4.812 4.340 0.000 0.000 0.319 190 R C -0.592 175.630 176.300 -0.131 0.000 1.006 190 R CA -0.335 55.801 56.100 0.060 0.000 0.880 190 R CB 0.875 31.245 30.300 0.116 0.000 1.077 190 R HN 0.769 nan 8.270 nan 0.000 0.454 191 N N 0.694 119.231 118.700 -0.271 0.000 2.404 191 N HA 0.161 4.901 4.740 0.000 0.000 0.297 191 N C -0.811 174.453 175.510 -0.409 0.000 1.163 191 N CA -0.607 52.129 53.050 -0.523 0.000 0.864 191 N CB 2.032 39.765 38.487 -1.256 0.000 1.247 191 N HN 0.573 nan 8.380 nan 0.000 0.510 192 S N 0.600 116.050 115.700 -0.417 0.000 2.519 192 S HA 0.241 4.711 4.470 0.000 0.000 0.245 192 S C -0.456 174.118 174.600 -0.042 0.000 1.152 192 S CA -0.641 57.388 58.200 -0.284 0.000 1.175 192 S CB -0.562 62.362 63.200 -0.461 0.000 0.829 192 S HN 0.524 nan 8.310 nan 0.000 0.472 193 W N 2.151 123.266 121.300 -0.307 0.000 2.764 193 W HA 0.477 5.137 4.660 0.000 0.000 0.427 193 W C 0.364 176.837 176.519 -0.077 0.000 0.896 193 W CA -1.375 55.827 57.345 -0.239 0.000 2.307 193 W CB -1.314 27.924 29.460 -0.370 0.000 1.192 193 W HN 0.370 nan 8.180 nan 0.000 0.731 194 D N -0.706 119.759 120.400 0.108 0.000 10.579 194 D HA -0.219 4.421 4.640 0.000 0.000 0.361 194 D C 1.251 177.628 176.300 0.128 0.000 3.052 194 D CA 1.932 55.984 54.000 0.087 0.000 2.480 194 D CB -0.261 40.585 40.800 0.077 0.000 1.162 194 D HN 0.177 nan 8.370 nan 0.000 0.997 195 T N -2.607 112.001 114.554 0.091 0.000 3.160 195 T HA 0.063 4.413 4.350 0.000 0.000 0.257 195 T C 1.527 176.287 174.700 0.099 0.000 1.147 195 T CA 1.628 63.782 62.100 0.091 0.000 1.064 195 T CB -0.489 68.418 68.868 0.066 0.000 0.949 195 T HN 0.472 nan 8.240 nan 0.000 0.526 196 T N -3.538 111.090 114.554 0.123 0.000 3.065 196 T HA 0.122 4.472 4.350 0.000 0.000 0.252 196 T C 0.204 174.991 174.700 0.145 0.000 1.099 196 T CA -0.757 61.405 62.100 0.102 0.000 1.063 196 T CB -0.494 68.427 68.868 0.089 0.000 0.948 196 T HN 0.577 nan 8.240 nan 0.000 0.506 197 W N 2.831 124.152 121.300 0.036 0.000 2.316 197 W HA 0.492 5.152 4.660 0.000 0.000 0.311 197 W C 1.006 177.527 176.519 0.004 0.000 1.217 197 W CA 0.781 58.152 57.345 0.043 0.000 1.199 197 W CB 0.239 29.762 29.460 0.105 0.000 1.202 197 W HN 0.650 nan 8.180 nan 0.000 0.528 198 G N 4.482 112.720 108.800 -0.937 0.000 2.596 198 G HA2 -0.388 3.573 3.960 0.000 0.000 0.295 198 G HA3 -0.388 3.573 3.960 0.000 0.000 0.295 198 G C -0.307 174.311 174.900 -0.470 0.000 1.240 198 G CA 0.560 45.034 45.100 -1.044 0.000 0.985 198 G HN 0.695 nan 8.290 nan 0.000 0.555 199 D N 1.209 121.436 120.400 -0.288 0.000 2.517 199 D HA 0.479 5.119 4.640 0.000 0.000 0.220 199 D C 0.896 177.257 176.300 0.102 0.000 1.158 199 D CA 1.110 55.089 54.000 -0.035 0.000 0.992 199 D CB -0.870 40.016 40.800 0.142 0.000 1.058 199 D HN 0.937 nan 8.370 nan 0.000 0.516 200 S N 1.997 117.732 115.700 0.058 0.000 3.682 200 S HA -0.149 4.321 4.470 0.000 0.000 0.354 200 S C 1.253 175.929 174.600 0.127 0.000 1.034 200 S CA 0.930 59.197 58.200 0.111 0.000 1.084 200 S CB -1.433 61.855 63.200 0.148 0.000 0.903 200 S HN 0.980 nan 8.310 nan 0.000 0.470 201 G N -1.640 107.241 108.800 0.133 0.000 2.194 201 G HA2 -0.295 3.665 3.960 0.000 0.000 0.236 201 G HA3 -0.295 3.665 3.960 0.000 0.000 0.236 201 G C -0.224 174.772 174.900 0.160 0.000 0.987 201 G CA 0.250 45.446 45.100 0.160 0.000 0.635 201 G HN 0.679 nan 8.290 nan 0.000 0.520 202 Y N 0.306 120.762 120.300 0.259 0.000 2.509 202 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 202 Y C 0.873 176.789 175.900 0.027 0.000 1.038 202 Y CA -0.004 58.213 58.100 0.195 0.000 1.089 202 Y CB 2.156 40.618 38.460 0.003 0.000 1.241 202 Y HN 0.378 nan 8.280 nan 0.000 0.468 203 G N 0.127 109.097 108.800 0.283 0.000 2.730 203 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 203 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 203 G C -2.387 172.455 174.900 -0.098 0.000 1.341 203 G CA -0.787 44.422 45.100 0.180 0.000 0.932 203 G HN 0.432 nan 8.290 nan 0.000 0.481 204 Y N -0.434 120.133 120.300 0.445 0.000 2.329 204 Y HA 0.564 5.115 4.550 0.000 0.000 0.328 204 Y C -1.023 175.050 175.900 0.288 0.000 0.992 204 Y CA -0.833 57.511 58.100 0.407 0.000 1.151 204 Y CB 1.912 40.376 38.460 0.008 0.000 1.150 204 Y HN 0.303 nan 8.280 nan 0.000 0.450 205 F N 1.491 121.671 119.950 0.384 0.000 2.458 205 F HA 0.369 4.896 4.527 0.001 0.000 0.336 205 F C 0.436 176.434 175.800 0.330 0.000 1.114 205 F CA -1.314 56.866 58.000 0.300 0.000 0.987 205 F CB 1.639 40.836 39.000 0.328 0.000 1.130 205 F HN 0.439 nan 8.300 nan 0.000 0.458 206 Q N 2.061 122.071 119.800 0.349 0.000 2.349 206 Q HA 0.431 4.771 4.340 0.000 0.000 0.287 206 Q C -0.827 175.306 176.000 0.222 0.000 1.044 206 Q CA -0.159 55.790 55.803 0.243 0.000 0.918 206 Q CB 0.734 29.567 28.738 0.158 0.000 1.242 206 Q HN 0.814 nan 8.270 nan 0.000 0.405 207 A N 2.452 125.276 122.820 0.006 0.000 2.337 207 A HA 0.682 5.003 4.320 0.000 0.000 0.329 207 A C 0.600 178.153 177.584 -0.053 0.000 1.146 207 A CA 0.200 52.123 52.037 -0.190 0.000 0.800 207 A CB 1.175 19.552 19.000 -1.038 0.000 1.220 207 A HN 1.165 nan 8.150 nan 0.000 0.472 208 G N 1.224 110.069 108.800 0.075 0.000 2.184 208 G HA2 -0.222 3.738 3.960 0.000 0.000 0.206 208 G HA3 -0.222 3.738 3.960 0.000 0.000 0.206 208 G C 0.270 175.213 174.900 0.071 0.000 0.995 208 G CA 0.492 45.621 45.100 0.047 0.000 0.651 208 G HN 0.776 nan 8.290 nan 0.000 0.511 209 N N 0.373 119.137 118.700 0.107 0.000 2.184 209 N HA 0.178 4.918 4.740 0.000 0.000 0.206 209 N C 0.915 176.488 175.510 0.106 0.000 1.151 209 N CA 0.120 53.228 53.050 0.096 0.000 0.878 209 N CB 0.230 38.777 38.487 0.100 0.000 1.014 209 N HN 0.223 nan 8.380 nan 0.000 0.512 210 N N 1.303 120.083 118.700 0.133 0.000 2.721 210 N HA -0.194 4.546 4.740 0.000 0.000 0.249 210 N C -0.784 174.803 175.510 0.128 0.000 1.072 210 N CA 0.120 53.237 53.050 0.111 0.000 0.710 210 N CB -1.151 37.365 38.487 0.049 0.000 0.993 210 N HN 0.331 nan 8.380 nan 0.000 0.547 211 L N 0.764 122.095 121.223 0.180 0.000 2.559 211 L HA 0.128 4.468 4.340 0.000 0.000 0.274 211 L C 1.244 178.233 176.870 0.199 0.000 1.205 211 L CA 0.899 55.856 54.840 0.195 0.000 0.907 211 L CB -0.120 42.087 42.059 0.247 0.000 1.153 211 L HN 0.475 nan 8.230 nan 0.000 0.490 212 M N 5.278 124.972 119.600 0.157 0.000 2.682 212 M HA -0.343 4.137 4.480 0.000 0.000 0.196 212 M C 0.844 177.215 176.300 0.117 0.000 0.542 212 M CA 1.260 56.638 55.300 0.129 0.000 0.593 212 M CB -1.129 31.561 32.600 0.150 0.000 2.183 212 M HN 0.936 nan 8.290 nan 0.000 0.663 213 M N -1.949 117.715 119.600 0.108 0.000 2.899 213 M HA -0.300 4.181 4.480 0.000 0.000 0.195 213 M C 0.725 177.045 176.300 0.033 0.000 0.603 213 M CA 1.190 56.538 55.300 0.080 0.000 0.712 213 M CB -0.927 31.763 32.600 0.150 0.000 2.569 213 M HN 0.642 nan 8.290 nan 0.000 0.406 214 I N 0.686 121.265 120.570 0.016 0.000 2.248 214 I HA -0.300 3.870 4.170 0.000 0.000 0.248 214 I C 1.550 177.575 176.117 -0.153 0.000 1.107 214 I CA 2.282 63.531 61.300 -0.086 0.000 1.373 214 I CB 0.069 37.998 38.000 -0.118 0.000 1.055 214 I HN 0.400 nan 8.210 nan 0.000 0.418 215 E N -0.557 119.588 120.200 -0.092 0.000 2.489 215 E HA -0.160 4.191 4.350 0.000 0.000 0.193 215 E C 1.658 178.155 176.600 -0.173 0.000 1.057 215 E CA -0.008 56.319 56.400 -0.122 0.000 0.866 215 E CB 0.294 30.005 29.700 0.018 0.000 0.916 215 E HN 0.381 nan 8.360 nan 0.000 0.500 216 Q N -0.403 119.262 119.800 -0.224 0.000 2.062 216 Q HA -0.040 4.301 4.340 0.000 0.000 0.196 216 Q C -0.292 175.331 176.000 -0.629 0.000 0.967 216 Q CA 1.203 56.719 55.803 -0.479 0.000 0.832 216 Q CB 0.336 28.701 28.738 -0.622 0.000 0.899 216 Q HN 0.250 nan 8.270 nan 0.000 0.442 217 Y N 0.339 120.600 120.300 -0.065 0.000 2.747 217 Y HA 0.433 4.983 4.550 0.000 0.000 0.362 217 Y C -2.256 173.504 175.900 -0.234 0.000 1.026 217 Y CA -3.265 54.762 58.100 -0.120 0.000 1.135 217 Y CB 0.870 39.358 38.460 0.046 0.000 1.175 217 Y HN 0.080 nan 8.280 nan 0.000 0.643 218 P HA 0.257 nan 4.420 nan 0.000 0.292 218 P C -1.220 175.871 177.300 -0.348 0.000 1.287 218 P CA -0.422 62.557 63.100 -0.202 0.000 0.800 218 P CB 0.821 32.414 31.700 -0.179 0.000 0.945 219 Y N 0.925 121.263 120.300 0.064 0.000 2.376 219 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 219 Y C 0.110 176.067 175.900 0.095 0.000 0.965 219 Y CA -0.965 57.207 58.100 0.120 0.000 1.078 219 Y CB 1.845 40.393 38.460 0.148 0.000 1.193 219 Y HN 0.046 nan 8.280 nan 0.000 0.452 220 V N 4.361 124.427 119.914 0.254 0.000 2.604 220 V HA 0.577 4.697 4.120 0.000 0.000 0.305 220 V C -0.470 175.745 176.094 0.201 0.000 1.043 220 V CA -1.003 61.400 62.300 0.172 0.000 0.888 220 V CB 1.830 33.716 31.823 0.105 0.000 0.995 220 V HN 0.625 nan 8.190 nan 0.000 0.429 221 V N 3.193 123.193 119.914 0.144 0.000 2.713 221 V HA 0.780 4.900 4.120 0.000 0.000 0.307 221 V C -0.677 175.428 176.094 0.019 0.000 1.052 221 V CA -0.552 61.818 62.300 0.117 0.000 0.967 221 V CB 1.651 33.521 31.823 0.078 0.000 1.019 221 V HN 0.624 nan 8.190 nan 0.000 0.459 222 I N 4.963 125.523 120.570 -0.016 0.000 2.418 222 I HA 0.464 4.634 4.170 0.000 0.000 0.287 222 I C 0.411 176.412 176.117 -0.194 0.000 1.008 222 I CA -0.469 60.754 61.300 -0.129 0.000 1.104 222 I CB 1.689 39.651 38.000 -0.065 0.000 1.264 222 I HN 0.603 nan 8.210 nan 0.000 0.438 223 M N 0.000 119.362 119.600 -0.397 0.000 2.572 223 M HA 0.000 4.480 4.480 0.000 0.000 0.227 223 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 223 M CB 0.000 32.241 32.600 -0.599 0.000 1.302 223 M HN 0.000 nan 8.290 nan 0.000 0.411