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 3neg_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHQTMPSDLT QDEFTQLSQS IAEFHTYQLG NGRCSSLLAQ RIHAPPETVW DATA SEQUENCE SVVRRFDRPQ IYKHFIKSCN VSEDFEMRVG CTRDVNVISG LPANTSRERL DATA SEQUENCE DLLDDDRRVT GFSITGGEHR LRNYKSVTTV HRFEKXXXXX RIWTVVLESY DATA SEQUENCE VVDVPEGNSE EDTRLFADTV IRLNLQKLAS ITEAMNR 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.418 175.328 0.151 0.000 0.993 3 H CA 0.000 56.107 56.048 0.099 0.000 1.023 3 H CB 0.000 29.802 29.762 0.067 0.000 1.292 4 H N 0.275 119.342 119.070 -0.006 0.000 3.641 4 H HA 0.787 5.343 4.556 0.000 0.000 0.241 4 H C 0.023 175.348 175.328 -0.005 0.000 1.629 4 H CA -0.104 55.940 56.048 -0.006 0.000 1.609 4 H CB 1.522 31.278 29.762 -0.011 0.000 1.016 4 H HN 0.741 nan 8.280 nan 0.000 0.866 5 Q N 1.074 120.609 119.800 -0.441 0.000 2.334 5 Q HA 0.332 4.672 4.340 0.001 0.000 0.249 5 Q C -1.678 174.066 176.000 -0.426 0.000 0.909 5 Q CA -0.570 54.988 55.803 -0.409 0.000 0.823 5 Q CB 1.950 30.598 28.738 -0.150 0.000 1.353 5 Q HN 0.877 nan 8.270 nan 0.000 0.433 6 T N 0.848 115.145 114.554 -0.429 0.000 2.937 6 T HA 0.678 5.028 4.350 0.001 0.000 0.283 6 T C 0.498 175.138 174.700 -0.100 0.000 1.012 6 T CA -0.915 61.069 62.100 -0.194 0.000 0.997 6 T CB 1.044 69.843 68.868 -0.115 0.000 1.136 6 T HN 0.620 nan 8.240 nan 0.000 0.551 7 M N 1.309 120.882 119.600 -0.045 0.000 2.219 7 M HA 0.302 4.782 4.480 0.001 0.000 0.280 7 M C -1.248 175.041 176.300 -0.018 0.000 1.189 7 M CA -2.112 53.174 55.300 -0.024 0.000 1.010 7 M CB 0.461 33.060 32.600 -0.001 0.000 1.422 7 M HN 0.482 nan 8.290 nan 0.000 0.504 8 P HA 0.119 nan 4.420 nan 0.000 0.239 8 P C 0.960 178.260 177.300 -0.001 0.000 1.188 8 P CA 0.847 63.941 63.100 -0.010 0.000 0.794 8 P CB 0.251 31.944 31.700 -0.012 0.000 0.937 9 S N -0.327 115.380 115.700 0.011 0.000 2.406 9 S HA -0.026 4.444 4.470 0.001 0.000 0.228 9 S C 0.538 175.151 174.600 0.023 0.000 1.020 9 S CA 0.607 58.820 58.200 0.022 0.000 0.965 9 S CB -0.782 62.441 63.200 0.039 0.000 0.798 9 S HN 0.211 nan 8.310 nan 0.000 0.488 10 D N 1.582 121.994 120.400 0.020 0.000 2.414 10 D HA 0.153 4.793 4.640 0.001 0.000 0.242 10 D C 0.090 176.408 176.300 0.030 0.000 1.129 10 D CA 0.183 54.197 54.000 0.024 0.000 0.885 10 D CB 0.379 41.190 40.800 0.020 0.000 1.198 10 D HN 0.172 nan 8.370 nan 0.000 0.437 11 L N 1.293 122.546 121.223 0.050 0.000 2.467 11 L HA 0.186 4.526 4.340 0.001 0.000 0.270 11 L C 1.384 178.306 176.870 0.087 0.000 1.205 11 L CA -0.354 54.534 54.840 0.080 0.000 0.828 11 L CB -0.012 42.134 42.059 0.146 0.000 1.101 11 L HN 0.453 nan 8.230 nan 0.000 0.479 12 T N -1.202 113.413 114.554 0.102 0.000 2.816 12 T HA 0.079 4.429 4.350 0.001 0.000 0.282 12 T C 0.787 175.588 174.700 0.168 0.000 0.993 12 T CA -0.237 61.930 62.100 0.111 0.000 0.994 12 T CB 1.535 70.463 68.868 0.101 0.000 1.025 12 T HN 0.714 nan 8.240 nan 0.000 0.529 13 Q N 0.208 120.100 119.800 0.155 0.000 2.020 13 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 13 Q C 1.800 177.938 176.000 0.229 0.000 0.982 13 Q CA 2.397 58.312 55.803 0.188 0.000 0.838 13 Q CB -0.229 28.589 28.738 0.134 0.000 0.899 13 Q HN 0.848 nan 8.270 nan 0.000 0.423 14 D N 0.184 120.703 120.400 0.199 0.000 2.123 14 D HA -0.209 4.432 4.640 0.001 0.000 0.196 14 D C 1.617 178.078 176.300 0.268 0.000 0.992 14 D CA 1.344 55.468 54.000 0.206 0.000 0.833 14 D CB -0.306 40.631 40.800 0.228 0.000 0.954 14 D HN 0.487 nan 8.370 nan 0.000 0.455 15 E N 0.258 120.657 120.200 0.332 0.000 2.038 15 E HA -0.172 4.178 4.350 0.001 0.000 0.195 15 E C 2.040 178.813 176.600 0.290 0.000 1.000 15 E CA 0.699 57.338 56.400 0.398 0.000 0.803 15 E CB -0.355 29.493 29.700 0.246 0.000 0.750 15 E HN 0.252 nan 8.360 nan 0.000 0.448 16 F N 2.017 122.037 119.950 0.116 0.000 2.171 16 F HA -0.208 4.319 4.527 0.001 0.000 0.300 16 F C 2.662 178.490 175.800 0.047 0.000 1.090 16 F CA 1.962 60.002 58.000 0.067 0.000 1.293 16 F CB -0.469 38.561 39.000 0.050 0.000 1.013 16 F HN -0.009 nan 8.300 nan 0.000 0.486 17 T N -1.730 112.815 114.554 -0.015 0.000 2.867 17 T HA -0.192 4.159 4.350 0.001 0.000 0.268 17 T C 1.715 176.296 174.700 -0.198 0.000 1.057 17 T CA 1.447 63.459 62.100 -0.148 0.000 1.136 17 T CB -0.525 68.348 68.868 0.010 0.000 0.874 17 T HN 0.520 nan 8.240 nan 0.000 0.466 18 Q N 0.514 120.235 119.800 -0.131 0.000 2.172 18 Q HA 0.198 4.538 4.340 0.001 0.000 0.200 18 Q C 2.217 178.100 176.000 -0.195 0.000 0.964 18 Q CA 0.937 56.630 55.803 -0.183 0.000 0.855 18 Q CB -0.136 28.433 28.738 -0.283 0.000 0.918 18 Q HN 0.524 nan 8.270 nan 0.000 0.444 19 L N 0.677 121.785 121.223 -0.192 0.000 2.616 19 L HA 0.045 4.385 4.340 0.001 0.000 0.229 19 L C 2.359 179.083 176.870 -0.244 0.000 1.110 19 L CA 0.188 54.895 54.840 -0.221 0.000 0.884 19 L CB -0.113 41.844 42.059 -0.169 0.000 1.115 19 L HN 0.165 nan 8.230 nan 0.000 0.481 20 S N 0.164 115.592 115.700 -0.453 0.000 2.380 20 S HA -0.335 4.135 4.470 0.001 0.000 0.229 20 S C 1.813 176.291 174.600 -0.204 0.000 1.043 20 S CA 1.557 59.438 58.200 -0.532 0.000 1.038 20 S CB -0.438 62.286 63.200 -0.794 0.000 0.872 20 S HN 0.524 nan 8.310 nan 0.000 0.456 21 Q N 0.913 120.619 119.800 -0.157 0.000 2.050 21 Q HA -0.039 4.301 4.340 0.001 0.000 0.202 21 Q C 2.650 178.643 176.000 -0.012 0.000 0.980 21 Q CA 1.597 57.351 55.803 -0.081 0.000 0.840 21 Q CB -0.403 28.291 28.738 -0.072 0.000 0.898 21 Q HN 0.624 nan 8.270 nan 0.000 0.424 22 S N 0.965 116.696 115.700 0.052 0.000 2.365 22 S HA -0.163 4.307 4.470 0.001 0.000 0.225 22 S C 1.978 176.754 174.600 0.294 0.000 1.039 22 S CA 1.112 59.464 58.200 0.254 0.000 1.033 22 S CB -0.299 63.065 63.200 0.274 0.000 0.887 22 S HN 0.287 nan 8.310 nan 0.000 0.447 23 I N 1.628 122.324 120.570 0.211 0.000 2.163 23 I HA -0.268 3.902 4.170 0.001 0.000 0.243 23 I C 2.711 178.884 176.117 0.093 0.000 1.085 23 I CA 1.184 62.627 61.300 0.238 0.000 1.347 23 I CB -0.626 37.478 38.000 0.174 0.000 1.044 23 I HN 0.275 nan 8.210 nan 0.000 0.408 24 A N 0.219 123.047 122.820 0.013 0.000 1.917 24 A HA -0.292 4.028 4.320 0.001 0.000 0.219 24 A C 2.319 179.812 177.584 -0.152 0.000 1.182 24 A CA 2.271 54.274 52.037 -0.057 0.000 0.633 24 A CB -0.616 18.344 19.000 -0.066 0.000 0.819 24 A HN 0.536 nan 8.150 nan 0.000 0.448 25 E N -1.789 118.272 120.200 -0.231 0.000 2.042 25 E HA -0.048 4.302 4.350 0.001 0.000 0.189 25 E C 1.561 177.791 176.600 -0.617 0.000 0.974 25 E CA 1.052 57.143 56.400 -0.516 0.000 0.806 25 E CB -0.088 29.117 29.700 -0.824 0.000 0.769 25 E HN 0.600 nan 8.360 nan 0.000 0.451 26 F N -0.820 118.993 119.950 -0.229 0.000 2.437 26 F HA 0.115 4.642 4.527 0.001 0.000 0.288 26 F C 1.557 177.017 175.800 -0.567 0.000 1.085 26 F CA 0.451 58.203 58.000 -0.414 0.000 1.430 26 F CB 0.255 38.929 39.000 -0.544 0.000 1.120 26 F HN 0.061 nan 8.300 nan 0.000 0.556 27 H N -0.320 118.746 119.070 -0.006 0.000 2.539 27 H HA 0.381 4.937 4.556 0.000 0.000 0.293 27 H C -0.421 174.716 175.328 -0.318 0.000 1.156 27 H CA 0.211 56.194 56.048 -0.109 0.000 1.012 27 H CB -0.141 29.667 29.762 0.078 0.000 1.600 27 H HN -0.036 nan 8.280 nan 0.000 0.538 28 T N 1.010 115.231 114.554 -0.555 0.000 2.921 28 T HA 0.433 4.783 4.350 0.001 0.000 0.297 28 T C -0.974 173.345 174.700 -0.636 0.000 1.013 28 T CA -0.467 61.381 62.100 -0.420 0.000 0.990 28 T CB 1.452 70.216 68.868 -0.173 0.000 1.023 28 T HN 0.114 nan 8.240 nan 0.000 0.447 29 Y N 0.929 121.219 120.300 -0.016 0.000 2.570 29 Y HA 0.515 5.066 4.550 0.000 0.000 0.345 29 Y C 0.360 176.250 175.900 -0.018 0.000 1.014 29 Y CA -1.270 56.816 58.100 -0.024 0.000 1.063 29 Y CB 1.514 39.950 38.460 -0.040 0.000 1.272 29 Y HN 0.471 nan 8.280 nan 0.000 0.477 30 Q N 2.319 122.211 119.800 0.154 0.000 2.296 30 Q HA 0.373 4.713 4.340 0.001 0.000 0.263 30 Q C -1.177 174.873 176.000 0.084 0.000 1.026 30 Q CA 0.012 55.867 55.803 0.086 0.000 0.912 30 Q CB 0.376 29.151 28.738 0.061 0.000 1.198 30 Q HN 0.748 nan 8.270 nan 0.000 0.407 31 L N 3.192 124.452 121.223 0.063 0.000 2.926 31 L HA 0.664 5.004 4.340 0.001 0.000 0.183 31 L C 0.683 177.575 176.870 0.036 0.000 1.766 31 L CA -0.092 54.777 54.840 0.048 0.000 2.062 31 L CB -0.026 42.058 42.059 0.042 0.000 2.755 31 L HN 0.961 nan 8.230 nan 0.000 0.584 32 G N 0.036 108.854 108.800 0.030 0.000 2.801 32 G HA2 -0.262 3.699 3.960 0.001 0.000 0.686 32 G HA3 -0.262 3.699 3.960 0.001 0.000 0.686 32 G C -0.186 174.730 174.900 0.027 0.000 1.507 32 G CA -0.142 44.973 45.100 0.026 0.000 0.980 32 G HN 0.771 nan 8.290 nan 0.000 0.589 33 N N -0.515 118.199 118.700 0.024 0.000 2.699 33 N HA -0.089 4.652 4.740 0.001 0.000 0.257 33 N C 1.441 176.968 175.510 0.028 0.000 1.077 33 N CA 2.419 55.484 53.050 0.025 0.000 0.702 33 N CB -1.076 37.425 38.487 0.024 0.000 0.886 33 N HN 2.649 nan 8.380 nan 0.000 0.549 34 G N -0.108 108.709 108.800 0.029 0.000 2.221 34 G HA2 -0.350 3.611 3.960 0.001 0.000 0.265 34 G HA3 -0.350 3.611 3.960 0.001 0.000 0.265 34 G C 0.248 175.172 174.900 0.040 0.000 1.041 34 G CA 0.978 46.098 45.100 0.034 0.000 0.807 34 G HN 0.641 nan 8.290 nan 0.000 0.502 35 R N -1.155 119.367 120.500 0.038 0.000 2.856 35 R HA 0.830 5.170 4.340 0.001 0.000 0.258 35 R C 0.283 176.606 176.300 0.039 0.000 1.066 35 R CA 0.012 56.134 56.100 0.038 0.000 1.045 35 R CB 1.758 32.075 30.300 0.027 0.000 1.178 35 R HN 0.870 nan 8.270 nan 0.000 0.499 36 C N -0.784 118.539 119.300 0.037 0.000 3.239 36 C HA 0.803 5.264 4.460 0.001 0.000 0.329 36 C C -0.781 174.195 174.990 -0.023 0.000 1.252 36 C CA -0.683 58.355 59.018 0.033 0.000 1.323 36 C CB 1.291 29.078 27.740 0.078 0.000 1.663 36 C HN 0.949 nan 8.230 nan 0.000 0.487 37 S N 1.799 117.435 115.700 -0.107 0.000 2.651 37 S HA 0.937 5.407 4.470 0.001 0.000 0.279 37 S C -0.825 173.527 174.600 -0.413 0.000 1.148 37 S CA -0.229 57.755 58.200 -0.360 0.000 0.837 37 S CB 1.730 64.800 63.200 -0.218 0.000 1.138 37 S HN 2.199 nan 8.310 nan 0.000 0.478 38 S N -0.483 114.775 115.700 -0.737 0.000 2.587 38 S HA 0.713 5.184 4.470 0.001 0.000 0.269 38 S C -2.449 171.978 174.600 -0.288 0.000 1.154 38 S CA -0.649 57.290 58.200 -0.434 0.000 0.824 38 S CB 1.403 64.409 63.200 -0.325 0.000 1.118 38 S HN 1.323 nan 8.310 nan 0.000 0.462 39 L N 3.069 124.242 121.223 -0.083 0.000 2.409 39 L HA 0.823 5.164 4.340 0.001 0.000 0.272 39 L C -2.142 174.738 176.870 0.016 0.000 0.980 39 L CA -0.301 54.529 54.840 -0.016 0.000 0.826 39 L CB 1.324 43.384 42.059 0.003 0.000 1.268 39 L HN 0.626 nan 8.230 nan 0.000 0.407 40 L N 4.757 126.001 121.223 0.036 0.000 2.381 40 L HA 0.958 5.298 4.340 0.001 0.000 0.268 40 L C -0.131 176.754 176.870 0.024 0.000 0.997 40 L CA -0.306 54.564 54.840 0.050 0.000 0.818 40 L CB 1.906 44.024 42.059 0.099 0.000 1.310 40 L HN 0.761 nan 8.230 nan 0.000 0.416 41 A N 2.052 124.884 122.820 0.020 0.000 2.337 41 A HA 0.900 5.220 4.320 0.001 0.000 0.331 41 A C -0.954 176.634 177.584 0.006 0.000 1.137 41 A CA -0.470 51.572 52.037 0.008 0.000 0.807 41 A CB 1.679 20.680 19.000 0.002 0.000 1.250 41 A HN 0.655 nan 8.150 nan 0.000 0.468 42 Q N 0.558 120.355 119.800 -0.006 0.000 2.268 42 Q HA 0.566 4.906 4.340 0.001 0.000 0.266 42 Q C -1.413 174.553 176.000 -0.057 0.000 1.006 42 Q CA -0.346 55.442 55.803 -0.025 0.000 0.824 42 Q CB 1.169 29.903 28.738 -0.006 0.000 1.306 42 Q HN 0.671 nan 8.270 nan 0.000 0.424 43 R N 2.992 123.430 120.500 -0.103 0.000 2.410 43 R HA 0.682 5.022 4.340 0.001 0.000 0.288 43 R C -0.499 175.686 176.300 -0.192 0.000 1.051 43 R CA -0.051 55.958 56.100 -0.151 0.000 1.021 43 R CB 0.864 31.009 30.300 -0.259 0.000 1.032 43 R HN 0.648 nan 8.270 nan 0.000 0.481 44 I N 1.789 122.274 120.570 -0.143 0.000 2.500 44 I HA 0.176 4.346 4.170 0.001 0.000 0.286 44 I C -0.469 175.611 176.117 -0.062 0.000 1.063 44 I CA -0.628 60.595 61.300 -0.129 0.000 1.062 44 I CB 1.862 39.845 38.000 -0.028 0.000 1.223 44 I HN 0.668 nan 8.210 nan 0.000 0.435 45 H N 5.724 124.839 119.070 0.074 0.000 3.220 45 H HA 0.528 5.085 4.556 0.000 0.000 0.225 45 H C 0.113 175.501 175.328 0.099 0.000 1.869 45 H CA -0.151 55.962 56.048 0.107 0.000 1.428 45 H CB 0.056 29.845 29.762 0.044 0.000 1.792 45 H HN 0.643 nan 8.280 nan 0.000 0.595 46 A N 2.156 125.094 122.820 0.196 0.000 2.606 46 A HA 0.477 4.798 4.320 0.001 0.000 0.293 46 A C -2.829 174.830 177.584 0.126 0.000 1.082 46 A CA -1.862 50.255 52.037 0.134 0.000 0.685 46 A CB 1.494 20.544 19.000 0.084 0.000 1.284 46 A HN 0.127 nan 8.150 nan 0.000 0.408 47 P HA 0.298 nan 4.420 nan 0.000 0.275 47 P C -2.260 175.083 177.300 0.071 0.000 1.227 47 P CA -1.230 61.917 63.100 0.080 0.000 0.781 47 P CB 0.558 32.296 31.700 0.064 0.000 0.906 48 P HA -0.202 nan 4.420 nan 0.000 0.217 48 P C 1.506 178.864 177.300 0.097 0.000 1.148 48 P CA 1.474 64.609 63.100 0.059 0.000 0.828 48 P CB 0.085 31.794 31.700 0.015 0.000 0.783 49 E N -0.776 119.475 120.200 0.084 0.000 2.072 49 E HA -0.122 4.228 4.350 0.001 0.000 0.191 49 E C 1.849 178.531 176.600 0.137 0.000 0.985 49 E CA 1.700 58.173 56.400 0.122 0.000 0.801 49 E CB -1.284 28.465 29.700 0.081 0.000 0.750 49 E HN 0.119 nan 8.360 nan 0.000 0.452 50 T N 0.031 114.638 114.554 0.087 0.000 2.674 50 T HA -0.116 4.234 4.350 0.001 0.000 0.265 50 T C 1.961 176.690 174.700 0.049 0.000 1.039 50 T CA 1.567 63.702 62.100 0.058 0.000 1.150 50 T CB -0.468 68.426 68.868 0.043 0.000 0.864 50 T HN 0.007 nan 8.240 nan 0.000 0.427 51 V N 0.939 120.889 119.914 0.060 0.000 2.332 51 V HA -0.187 3.934 4.120 0.001 0.000 0.248 51 V C 2.033 178.166 176.094 0.065 0.000 1.055 51 V CA 1.582 63.900 62.300 0.031 0.000 1.038 51 V CB -0.711 31.134 31.823 0.037 0.000 0.651 51 V HN 0.678 nan 8.190 nan 0.000 0.450 52 W N 1.346 122.612 121.300 -0.056 0.000 2.355 52 W HA -0.254 4.406 4.660 0.000 0.000 0.309 52 W C 2.795 179.297 176.519 -0.030 0.000 1.206 52 W CA 1.994 59.309 57.345 -0.051 0.000 1.284 52 W CB -0.287 29.145 29.460 -0.047 0.000 1.145 52 W HN 0.488 nan 8.180 nan 0.000 0.502 53 S N 0.530 116.163 115.700 -0.111 0.000 2.400 53 S HA -0.213 4.257 4.470 0.001 0.000 0.232 53 S C 1.684 176.136 174.600 -0.247 0.000 1.025 53 S CA 1.772 59.838 58.200 -0.224 0.000 0.993 53 S CB -0.879 62.288 63.200 -0.054 0.000 0.808 53 S HN 0.118 nan 8.310 nan 0.000 0.478 54 V N 1.179 120.983 119.914 -0.185 0.000 2.302 54 V HA -0.054 4.066 4.120 0.001 0.000 0.243 54 V C 2.687 178.670 176.094 -0.184 0.000 1.036 54 V CA 1.438 63.647 62.300 -0.151 0.000 1.020 54 V CB -0.752 30.990 31.823 -0.135 0.000 0.657 54 V HN 0.458 nan 8.190 nan 0.000 0.453 55 V N 1.745 121.493 119.914 -0.275 0.000 2.453 55 V HA -0.291 3.829 4.120 0.001 0.000 0.252 55 V C 2.657 178.592 176.094 -0.265 0.000 1.068 55 V CA 2.573 64.735 62.300 -0.230 0.000 1.070 55 V CB -0.931 30.798 31.823 -0.157 0.000 0.664 55 V HN 0.705 nan 8.190 nan 0.000 0.461 56 R N -0.283 119.845 120.500 -0.620 0.000 2.236 56 R HA -0.016 4.324 4.340 0.001 0.000 0.208 56 R C 0.983 177.161 176.300 -0.203 0.000 1.036 56 R CA 0.220 55.931 56.100 -0.648 0.000 1.001 56 R CB -0.283 29.317 30.300 -1.167 0.000 0.896 56 R HN 0.186 nan 8.270 nan 0.000 0.464 57 R N 1.905 122.326 120.500 -0.132 0.000 3.152 57 R HA -0.038 4.302 4.340 0.001 0.000 0.209 57 R C 0.329 176.662 176.300 0.055 0.000 1.649 57 R CA -0.437 55.652 56.100 -0.018 0.000 1.185 57 R CB -1.119 29.159 30.300 -0.037 0.000 1.258 57 R HN 0.304 nan 8.270 nan 0.000 0.656 58 F N 2.008 121.957 119.950 -0.000 0.000 2.269 58 F HA -0.183 4.344 4.527 0.000 0.000 0.301 58 F C 1.613 177.403 175.800 -0.015 0.000 1.082 58 F CA 1.740 59.752 58.000 0.020 0.000 1.360 58 F CB 0.299 39.360 39.000 0.101 0.000 1.041 58 F HN 0.439 nan 8.300 nan 0.000 0.512 59 D N -0.387 120.005 120.400 -0.012 0.000 2.323 59 D HA -0.092 4.549 4.640 0.001 0.000 0.209 59 D C 0.673 176.798 176.300 -0.292 0.000 0.973 59 D CA 0.382 54.227 54.000 -0.258 0.000 0.874 59 D CB -0.332 40.338 40.800 -0.216 0.000 0.930 59 D HN 0.324 nan 8.370 nan 0.000 0.521 60 R N 1.160 121.539 120.500 -0.201 0.000 2.868 60 R HA 0.221 4.561 4.340 0.001 0.000 0.289 60 R C -1.872 174.310 176.300 -0.196 0.000 1.443 60 R CA -1.237 54.752 56.100 -0.186 0.000 1.651 60 R CB 1.437 31.667 30.300 -0.116 0.000 1.242 60 R HN 0.097 nan 8.270 nan 0.000 0.621 61 P HA -0.152 nan 4.420 nan 0.000 0.221 61 P C 0.524 177.589 177.300 -0.392 0.000 1.150 61 P CA 1.041 63.926 63.100 -0.358 0.000 0.800 61 P CB 0.466 31.892 31.700 -0.457 0.000 0.787 62 Q N 0.336 119.957 119.800 -0.299 0.000 2.197 62 Q HA -0.182 4.159 4.340 0.001 0.000 0.211 62 Q C 2.218 178.078 176.000 -0.234 0.000 0.993 62 Q CA 1.443 57.090 55.803 -0.260 0.000 0.883 62 Q CB -1.309 27.315 28.738 -0.189 0.000 0.916 62 Q HN 0.292 nan 8.270 nan 0.000 0.418 63 I N -0.600 119.875 120.570 -0.158 0.000 2.300 63 I HA -0.306 3.864 4.170 0.001 0.000 0.252 63 I C 1.867 177.973 176.117 -0.017 0.000 1.119 63 I CA 1.791 63.052 61.300 -0.064 0.000 1.384 63 I CB -0.218 37.787 38.000 0.009 0.000 1.062 63 I HN 0.435 nan 8.210 nan 0.000 0.426 64 Y N -1.237 118.953 120.300 -0.185 0.000 2.449 64 Y HA 0.422 4.973 4.550 0.000 0.000 0.278 64 Y C 0.558 176.285 175.900 -0.288 0.000 1.066 64 Y CA -1.049 56.922 58.100 -0.215 0.000 1.166 64 Y CB -0.272 38.105 38.460 -0.138 0.000 1.346 64 Y HN -0.268 nan 8.280 nan 0.000 0.562 65 K N 1.984 121.813 120.400 -0.952 0.000 2.326 65 K HA 0.212 4.532 4.320 0.001 0.000 0.275 65 K C -0.974 175.315 176.600 -0.517 0.000 1.018 65 K CA -0.192 55.690 56.287 -0.675 0.000 0.962 65 K CB 0.421 32.539 32.500 -0.636 0.000 0.953 65 K HN 0.313 nan 8.250 nan 0.000 0.475 66 H N 0.807 119.626 119.070 -0.419 0.000 2.508 66 H HA 0.215 4.771 4.556 0.001 0.000 0.358 66 H C -0.325 174.746 175.328 -0.427 0.000 1.212 66 H CA 0.046 55.703 56.048 -0.652 0.000 1.356 66 H CB 0.393 29.334 29.762 -1.369 0.000 1.525 66 H HN 0.547 nan 8.280 nan 0.000 0.578 67 F N -2.081 117.901 119.950 0.054 0.000 2.746 67 F HA -0.202 4.325 4.527 0.001 0.000 0.315 67 F C -0.425 175.344 175.800 -0.052 0.000 0.666 67 F CA -0.119 57.880 58.000 -0.003 0.000 1.381 67 F CB -2.297 36.697 39.000 -0.009 0.000 1.739 67 F HN 0.302 nan 8.300 nan 0.000 0.322 68 I N 1.023 121.614 120.570 0.035 0.000 2.315 68 I HA 0.147 4.317 4.170 0.001 0.000 0.291 68 I C 1.438 177.535 176.117 -0.034 0.000 1.006 68 I CA -0.273 61.007 61.300 -0.033 0.000 1.265 68 I CB 1.574 39.500 38.000 -0.124 0.000 1.387 68 I HN 0.089 nan 8.210 nan 0.000 0.475 69 K N 4.508 124.894 120.400 -0.024 0.000 2.243 69 K HA 0.027 4.348 4.320 0.001 0.000 0.201 69 K C 0.278 176.846 176.600 -0.053 0.000 1.051 69 K CA 0.674 56.944 56.287 -0.028 0.000 0.970 69 K CB 0.374 32.864 32.500 -0.016 0.000 0.755 69 K HN 0.765 nan 8.250 nan 0.000 0.465 70 S N -1.667 113.989 115.700 -0.072 0.000 2.622 70 S HA 0.231 4.702 4.470 0.001 0.000 0.275 70 S C -1.672 172.856 174.600 -0.120 0.000 1.112 70 S CA -1.034 57.111 58.200 -0.092 0.000 0.837 70 S CB 1.125 64.280 63.200 -0.074 0.000 1.082 70 S HN 0.156 nan 8.310 nan 0.000 0.456 71 C N 2.819 122.031 119.300 -0.148 0.000 2.571 71 C HA 0.735 5.195 4.460 0.001 0.000 0.343 71 C C -1.329 173.542 174.990 -0.197 0.000 1.082 71 C CA -0.339 58.565 59.018 -0.189 0.000 1.339 71 C CB -0.796 26.792 27.740 -0.253 0.000 1.893 71 C HN 0.922 nan 8.230 nan 0.000 0.445 72 N N 3.403 122.002 118.700 -0.169 0.000 2.421 72 N HA 0.648 5.388 4.740 0.001 0.000 0.285 72 N C -0.046 175.340 175.510 -0.205 0.000 1.027 72 N CA -0.501 52.449 53.050 -0.167 0.000 0.918 72 N CB 1.835 40.258 38.487 -0.107 0.000 1.152 72 N HN 0.678 nan 8.380 nan 0.000 0.485 73 V N -0.764 118.976 119.914 -0.290 0.000 3.093 73 V HA 0.731 4.852 4.120 0.001 0.000 0.320 73 V C 0.722 176.721 176.094 -0.159 0.000 1.093 73 V CA -0.978 61.114 62.300 -0.346 0.000 1.016 73 V CB 1.325 32.551 31.823 -0.996 0.000 1.096 73 V HN 0.747 nan 8.190 nan 0.000 0.452 74 S N 0.202 115.901 115.700 -0.001 0.000 2.625 74 S HA 0.318 4.788 4.470 0.001 0.000 0.262 74 S C 0.743 175.402 174.600 0.099 0.000 1.223 74 S CA 0.064 58.307 58.200 0.072 0.000 0.993 74 S CB 0.677 63.953 63.200 0.127 0.000 1.051 74 S HN 0.825 nan 8.310 nan 0.000 0.562 75 E N 1.160 121.416 120.200 0.093 0.000 2.057 75 E HA -0.027 4.323 4.350 0.001 0.000 0.190 75 E C 1.185 177.860 176.600 0.125 0.000 0.969 75 E CA 1.153 57.606 56.400 0.088 0.000 0.812 75 E CB -0.758 28.973 29.700 0.052 0.000 0.777 75 E HN 0.888 nan 8.360 nan 0.000 0.455 76 D N 0.485 120.950 120.400 0.108 0.000 2.348 76 D HA -0.110 4.531 4.640 0.001 0.000 0.248 76 D C 0.264 176.633 176.300 0.114 0.000 1.142 76 D CA -0.241 53.813 54.000 0.089 0.000 0.904 76 D CB -1.480 39.353 40.800 0.055 0.000 0.901 76 D HN 0.004 nan 8.370 nan 0.000 0.523 77 F N 2.020 121.985 119.950 0.026 0.000 2.519 77 F HA 0.135 4.662 4.527 0.000 0.000 0.375 77 F C 0.121 175.942 175.800 0.035 0.000 1.084 77 F CA -0.402 57.621 58.000 0.037 0.000 1.147 77 F CB 0.287 39.314 39.000 0.046 0.000 1.088 77 F HN -0.168 nan 8.300 nan 0.000 0.555 78 E N 7.018 126.903 120.200 -0.525 0.000 2.179 78 E HA 0.178 4.528 4.350 0.001 0.000 0.275 78 E C -0.354 175.699 176.600 -0.911 0.000 0.945 78 E CA -0.966 55.136 56.400 -0.498 0.000 0.792 78 E CB 1.870 31.428 29.700 -0.236 0.000 1.125 78 E HN 0.689 nan 8.360 nan 0.000 0.397 79 M N 5.650 124.861 119.600 -0.648 0.000 2.821 79 M HA 0.086 4.566 4.480 0.001 0.000 0.305 79 M C -0.733 175.420 176.300 -0.245 0.000 1.466 79 M CA 0.366 55.404 55.300 -0.436 0.000 1.526 79 M CB -0.524 32.083 32.600 0.013 0.000 1.321 79 M HN 0.509 nan 8.290 nan 0.000 0.492 80 R N 2.751 123.081 120.500 -0.285 0.000 2.707 80 R HA 0.551 4.892 4.340 0.001 0.000 0.272 80 R C -1.386 174.815 176.300 -0.164 0.000 1.011 80 R CA -1.085 54.913 56.100 -0.169 0.000 0.893 80 R CB 0.919 31.137 30.300 -0.136 0.000 1.233 80 R HN 0.220 nan 8.270 nan 0.000 0.464 81 V N 1.832 121.680 119.914 -0.110 0.000 2.726 81 V HA 0.096 4.216 4.120 0.001 0.000 0.304 81 V C 1.580 177.625 176.094 -0.082 0.000 1.115 81 V CA 2.120 64.365 62.300 -0.092 0.000 1.264 81 V CB 0.305 32.102 31.823 -0.042 0.000 0.867 81 V HN 1.163 nan 8.190 nan 0.000 0.498 82 G N 2.375 111.129 108.800 -0.077 0.000 2.232 82 G HA2 -0.250 3.710 3.960 0.001 0.000 0.226 82 G HA3 -0.250 3.710 3.960 0.001 0.000 0.226 82 G C 0.456 175.343 174.900 -0.022 0.000 0.996 82 G CA 0.136 45.216 45.100 -0.034 0.000 0.626 82 G HN 1.470 nan 8.290 nan 0.000 0.509 83 C N 1.449 120.708 119.300 -0.068 0.000 2.500 83 C HA 0.939 5.399 4.460 0.001 0.000 0.367 83 C C 0.886 175.979 174.990 0.171 0.000 1.283 83 C CA 0.589 59.620 59.018 0.023 0.000 2.456 83 C CB 0.884 28.562 27.740 -0.104 0.000 2.457 83 C HN 1.408 nan 8.230 nan 0.000 0.632 84 T N -0.562 114.225 114.554 0.388 0.000 2.883 84 T HA 0.821 5.171 4.350 0.001 0.000 0.296 84 T C -0.959 174.003 174.700 0.438 0.000 1.117 84 T CA -0.866 61.490 62.100 0.427 0.000 1.006 84 T CB 1.426 70.440 68.868 0.244 0.000 1.191 84 T HN 1.181 nan 8.240 nan 0.000 0.508 85 R N 0.326 120.988 120.500 0.270 0.000 2.621 85 R HA 0.708 5.049 4.340 0.001 0.000 0.284 85 R C -2.102 174.171 176.300 -0.045 0.000 0.998 85 R CA -0.837 55.247 56.100 -0.026 0.000 0.895 85 R CB 1.292 31.369 30.300 -0.371 0.000 1.195 85 R HN 0.484 nan 8.270 nan 0.000 0.450 86 D N 2.049 122.405 120.400 -0.074 0.000 2.329 86 D HA 0.264 4.905 4.640 0.001 0.000 0.232 86 D C -1.002 175.238 176.300 -0.100 0.000 1.088 86 D CA -0.385 53.582 54.000 -0.056 0.000 0.835 86 D CB 2.183 42.964 40.800 -0.032 0.000 1.078 86 D HN 0.366 nan 8.370 nan 0.000 0.495 87 V N 3.262 123.119 119.914 -0.096 0.000 2.555 87 V HA 0.455 4.576 4.120 0.001 0.000 0.302 87 V C -0.960 175.093 176.094 -0.069 0.000 1.038 87 V CA -0.663 61.566 62.300 -0.119 0.000 0.887 87 V CB 1.680 33.402 31.823 -0.169 0.000 0.991 87 V HN 0.476 nan 8.190 nan 0.000 0.434 88 N N 4.574 123.234 118.700 -0.066 0.000 2.424 88 N HA 0.459 5.199 4.740 0.001 0.000 0.271 88 N C -0.739 174.754 175.510 -0.028 0.000 0.985 88 N CA -0.335 52.692 53.050 -0.038 0.000 0.921 88 N CB 2.014 40.478 38.487 -0.038 0.000 1.149 88 N HN 0.599 nan 8.380 nan 0.000 0.492 89 V N 4.260 124.169 119.914 -0.008 0.000 2.732 89 V HA 0.215 4.335 4.120 0.001 0.000 0.297 89 V C 1.145 177.247 176.094 0.014 0.000 1.060 89 V CA -0.728 61.578 62.300 0.011 0.000 1.038 89 V CB 0.915 32.745 31.823 0.012 0.000 1.003 89 V HN 0.529 nan 8.190 nan 0.000 0.481 90 I N 1.302 121.896 120.570 0.041 0.000 3.161 90 I HA 0.180 4.351 4.170 0.001 0.000 0.284 90 I C 0.559 176.682 176.117 0.009 0.000 1.252 90 I CA 0.228 61.549 61.300 0.036 0.000 1.374 90 I CB 0.199 38.246 38.000 0.079 0.000 1.359 90 I HN 0.554 nan 8.210 nan 0.000 0.606 91 S N 2.886 118.589 115.700 0.005 0.000 2.565 91 S HA 0.504 4.975 4.470 0.001 0.000 0.276 91 S C 0.972 175.563 174.600 -0.015 0.000 1.326 91 S CA 0.102 58.298 58.200 -0.007 0.000 1.045 91 S CB 1.033 64.230 63.200 -0.005 0.000 0.918 91 S HN 1.316 nan 8.310 nan 0.000 0.505 92 G N 1.082 109.867 108.800 -0.025 0.000 2.195 92 G HA2 -0.180 3.780 3.960 0.001 0.000 0.224 92 G HA3 -0.180 3.780 3.960 0.001 0.000 0.224 92 G C -0.071 174.796 174.900 -0.055 0.000 0.990 92 G CA -0.354 44.726 45.100 -0.034 0.000 0.639 92 G HN 0.536 nan 8.290 nan 0.000 0.514 93 L N 1.020 122.204 121.223 -0.066 0.000 2.431 93 L HA 0.462 4.803 4.340 0.001 0.000 0.260 93 L C -0.674 176.163 176.870 -0.055 0.000 1.098 93 L CA -1.656 53.130 54.840 -0.090 0.000 0.800 93 L CB 0.740 42.714 42.059 -0.143 0.000 1.210 93 L HN -0.068 nan 8.230 nan 0.000 0.465 94 P HA 0.108 nan 4.420 nan 0.000 0.253 94 P C -0.543 176.759 177.300 0.003 0.000 1.281 94 P CA 0.317 63.391 63.100 -0.045 0.000 0.792 94 P CB 0.404 32.046 31.700 -0.098 0.000 1.193 95 A N 0.203 123.038 122.820 0.026 0.000 2.408 95 A HA 0.509 4.829 4.320 0.001 0.000 0.295 95 A C 0.487 178.095 177.584 0.040 0.000 1.040 95 A CA -0.623 51.456 52.037 0.070 0.000 0.707 95 A CB 0.997 20.071 19.000 0.124 0.000 1.235 95 A HN -0.181 nan 8.150 nan 0.000 0.418 96 N N 0.482 119.205 118.700 0.038 0.000 2.420 96 N HA 0.081 4.821 4.740 0.001 0.000 0.185 96 N C 0.605 176.128 175.510 0.021 0.000 1.033 96 N CA 1.863 54.922 53.050 0.016 0.000 0.879 96 N CB 0.247 38.734 38.487 -0.000 0.000 1.071 96 N HN 0.861 nan 8.380 nan 0.000 0.437 97 T N -2.371 112.204 114.554 0.035 0.000 2.906 97 T HA 0.641 4.992 4.350 0.001 0.000 0.295 97 T C -0.669 174.097 174.700 0.110 0.000 1.075 97 T CA -0.791 61.331 62.100 0.037 0.000 1.005 97 T CB 2.624 71.496 68.868 0.007 0.000 1.136 97 T HN -0.052 nan 8.240 nan 0.000 0.498 98 S N 0.232 115.986 115.700 0.090 0.000 2.548 98 S HA 0.636 5.106 4.470 0.001 0.000 0.276 98 S C -1.198 173.448 174.600 0.076 0.000 1.129 98 S CA -0.888 57.406 58.200 0.156 0.000 0.931 98 S CB 1.402 64.655 63.200 0.089 0.000 1.068 98 S HN 0.863 nan 8.310 nan 0.000 0.480 99 R N 2.747 123.318 120.500 0.118 0.000 2.393 99 R HA 0.498 4.838 4.340 0.001 0.000 0.315 99 R C -1.107 175.291 176.300 0.162 0.000 0.952 99 R CA -0.364 55.797 56.100 0.101 0.000 0.842 99 R CB 1.016 31.369 30.300 0.087 0.000 1.163 99 R HN 0.711 nan 8.270 nan 0.000 0.450 100 E N 2.953 123.257 120.200 0.174 0.000 2.266 100 E HA 0.330 4.680 4.350 0.001 0.000 0.268 100 E C -1.094 175.752 176.600 0.410 0.000 0.879 100 E CA -0.996 55.581 56.400 0.296 0.000 0.762 100 E CB 2.880 32.685 29.700 0.175 0.000 1.199 100 E HN 0.289 nan 8.360 nan 0.000 0.422 101 R N 2.678 123.410 120.500 0.387 0.000 2.514 101 R HA 0.335 4.675 4.340 0.001 0.000 0.301 101 R C -1.084 175.305 176.300 0.149 0.000 0.962 101 R CA -0.895 55.356 56.100 0.252 0.000 0.882 101 R CB 0.940 31.340 30.300 0.167 0.000 1.143 101 R HN 0.443 nan 8.270 nan 0.000 0.452 102 L N 4.428 125.493 121.223 -0.264 0.000 2.361 102 L HA 0.157 4.498 4.340 0.001 0.000 0.278 102 L C 0.009 176.807 176.870 -0.120 0.000 1.113 102 L CA 0.678 55.255 54.840 -0.439 0.000 0.849 102 L CB 0.964 42.409 42.059 -1.023 0.000 1.155 102 L HN 0.727 nan 8.230 nan 0.000 0.452 103 D N 4.632 125.036 120.400 0.007 0.000 2.355 103 D HA 0.205 4.845 4.640 0.001 0.000 0.206 103 D C -0.171 176.151 176.300 0.036 0.000 1.010 103 D CA 0.704 54.727 54.000 0.038 0.000 0.875 103 D CB 0.660 41.508 40.800 0.079 0.000 0.966 103 D HN 0.378 nan 8.370 nan 0.000 0.512 104 L N 1.086 122.334 121.223 0.042 0.000 2.614 104 L HA 0.258 4.598 4.340 0.001 0.000 0.264 104 L C -2.039 174.885 176.870 0.090 0.000 0.940 104 L CA -0.394 54.490 54.840 0.073 0.000 0.903 104 L CB 2.549 44.670 42.059 0.104 0.000 1.306 104 L HN -0.191 nan 8.230 nan 0.000 0.410 105 L N 4.560 125.838 121.223 0.091 0.000 2.620 105 L HA 0.462 4.802 4.340 0.001 0.000 0.261 105 L C -1.812 175.145 176.870 0.144 0.000 0.978 105 L CA 0.002 54.929 54.840 0.146 0.000 0.897 105 L CB 1.648 43.760 42.059 0.089 0.000 1.207 105 L HN 0.593 nan 8.230 nan 0.000 0.425 106 D N 2.628 123.130 120.400 0.169 0.000 2.389 106 D HA 0.259 4.899 4.640 0.001 0.000 0.256 106 D C 0.432 176.735 176.300 0.004 0.000 1.239 106 D CA -0.191 53.844 54.000 0.058 0.000 0.925 106 D CB 1.273 42.062 40.800 -0.018 0.000 1.145 106 D HN 0.374 nan 8.370 nan 0.000 0.542 107 D N 1.897 122.362 120.400 0.110 0.000 2.350 107 D HA -0.082 4.558 4.640 0.001 0.000 0.216 107 D C 0.834 177.034 176.300 -0.166 0.000 0.968 107 D CA 0.599 54.657 54.000 0.097 0.000 0.894 107 D CB 0.567 41.517 40.800 0.250 0.000 0.909 107 D HN 0.525 nan 8.370 nan 0.000 0.520 108 D N 0.084 120.394 120.400 -0.150 0.000 2.197 108 D HA 0.018 4.658 4.640 0.001 0.000 0.212 108 D C 1.589 177.745 176.300 -0.241 0.000 0.963 108 D CA 0.471 54.380 54.000 -0.152 0.000 0.864 108 D CB 0.154 40.906 40.800 -0.079 0.000 1.009 108 D HN 0.195 nan 8.370 nan 0.000 0.479 109 R N 0.350 120.684 120.500 -0.278 0.000 2.362 109 R HA 0.224 4.565 4.340 0.001 0.000 0.227 109 R C -0.127 175.844 176.300 -0.548 0.000 0.905 109 R CA -0.244 55.673 56.100 -0.305 0.000 1.067 109 R CB 0.658 30.856 30.300 -0.170 0.000 1.078 109 R HN 0.004 nan 8.270 nan 0.000 0.516 110 R N 0.442 120.403 120.500 -0.897 0.000 3.127 110 R HA -0.142 4.198 4.340 0.001 0.000 0.247 110 R C -1.107 174.608 176.300 -0.975 0.000 0.896 110 R CA 0.368 55.474 56.100 -1.656 0.000 0.624 110 R CB -1.927 27.597 30.300 -1.294 0.000 1.154 110 R HN -0.011 nan 8.270 nan 0.000 0.474 111 V N 0.269 119.828 119.914 -0.591 0.000 2.588 111 V HA 0.619 4.740 4.120 0.001 0.000 0.304 111 V C 0.269 176.435 176.094 0.121 0.000 1.042 111 V CA -0.386 61.737 62.300 -0.295 0.000 0.877 111 V CB 2.312 33.780 31.823 -0.591 0.000 0.996 111 V HN 0.451 nan 8.190 nan 0.000 0.425 112 T N 2.621 117.296 114.554 0.203 0.000 2.868 112 T HA 0.851 5.202 4.350 0.001 0.000 0.306 112 T C -0.660 174.171 174.700 0.219 0.000 1.224 112 T CA 0.117 62.368 62.100 0.253 0.000 1.012 112 T CB 1.952 71.012 68.868 0.319 0.000 1.221 112 T HN 1.240 nan 8.240 nan 0.000 0.499 113 G N 2.109 111.044 108.800 0.225 0.000 2.732 113 G HA2 0.643 4.604 3.960 0.001 0.000 0.296 113 G HA3 0.643 4.604 3.960 0.001 0.000 0.296 113 G C -1.594 173.471 174.900 0.275 0.000 1.448 113 G CA -0.708 44.519 45.100 0.212 0.000 0.911 113 G HN 0.875 nan 8.290 nan 0.000 0.528 114 F N -0.134 119.942 119.950 0.211 0.000 2.620 114 F HA 0.908 5.435 4.527 0.000 0.000 0.320 114 F C -0.182 175.756 175.800 0.230 0.000 1.069 114 F CA -1.300 56.829 58.000 0.216 0.000 0.953 114 F CB 1.749 40.969 39.000 0.367 0.000 1.322 114 F HN 0.448 nan 8.300 nan 0.000 0.479 115 S N 1.354 117.270 115.700 0.360 0.000 2.607 115 S HA 0.667 5.138 4.470 0.001 0.000 0.303 115 S C -0.762 174.110 174.600 0.453 0.000 1.086 115 S CA -0.803 57.566 58.200 0.281 0.000 0.995 115 S CB 1.718 65.028 63.200 0.182 0.000 1.084 115 S HN 0.553 nan 8.310 nan 0.000 0.507 116 I N 2.500 123.299 120.570 0.382 0.000 2.330 116 I HA 0.294 4.465 4.170 0.001 0.000 0.289 116 I C 0.379 176.659 176.117 0.271 0.000 1.001 116 I CA -0.209 61.297 61.300 0.343 0.000 1.193 116 I CB 1.365 39.532 38.000 0.277 0.000 1.345 116 I HN 0.814 nan 8.210 nan 0.000 0.461 117 T N 0.899 115.592 114.554 0.231 0.000 3.448 117 T HA 0.463 4.814 4.350 0.001 0.000 0.271 117 T C 0.399 175.169 174.700 0.117 0.000 1.002 117 T CA -0.271 61.929 62.100 0.166 0.000 0.995 117 T CB 0.511 69.468 68.868 0.149 0.000 1.153 117 T HN 0.708 nan 8.240 nan 0.000 0.510 118 G N 0.317 109.175 108.800 0.096 0.000 2.581 118 G HA2 0.801 4.761 3.960 0.001 0.000 0.194 118 G HA3 0.801 4.761 3.960 0.001 0.000 0.194 118 G C 0.404 175.339 174.900 0.059 0.000 1.814 118 G CA 0.100 45.295 45.100 0.158 0.000 0.745 118 G HN 1.095 nan 8.290 nan 0.000 0.802 119 G N -0.642 108.010 108.800 -0.247 0.000 2.441 119 G HA2 0.227 4.187 3.960 0.001 0.000 0.222 119 G HA3 0.227 4.187 3.960 0.001 0.000 0.222 119 G C -1.502 173.147 174.900 -0.419 0.000 1.254 119 G CA -0.482 44.470 45.100 -0.246 0.000 0.959 119 G HN 0.356 nan 8.290 nan 0.000 0.474 120 E N 1.721 121.780 120.200 -0.234 0.000 1.964 120 E HA 0.475 4.825 4.350 0.001 0.000 0.264 120 E C -0.115 176.436 176.600 -0.081 0.000 1.120 120 E CA -0.084 56.222 56.400 -0.156 0.000 1.061 120 E CB -0.032 29.635 29.700 -0.054 0.000 1.190 120 E HN 0.622 nan 8.360 nan 0.000 0.459 121 H N -1.396 117.678 119.070 0.006 0.000 2.849 121 H HA 0.378 4.934 4.556 0.000 0.000 0.271 121 H C -0.754 174.584 175.328 0.017 0.000 1.461 121 H CA -1.174 54.882 56.048 0.012 0.000 1.146 121 H CB 0.642 30.419 29.762 0.025 0.000 1.834 121 H HN 0.047 nan 8.280 nan 0.000 0.555 122 R N 0.317 121.011 120.500 0.324 0.000 2.903 122 R HA 0.382 4.722 4.340 0.001 0.000 0.363 122 R C -0.758 175.676 176.300 0.224 0.000 1.161 122 R CA -0.128 56.096 56.100 0.207 0.000 1.109 122 R CB 0.298 30.629 30.300 0.051 0.000 1.399 122 R HN 0.443 nan 8.270 nan 0.000 0.587 123 L N 1.797 123.205 121.223 0.309 0.000 2.679 123 L HA 0.396 4.736 4.340 0.001 0.000 0.238 123 L C -0.122 176.891 176.870 0.238 0.000 1.330 123 L CA -0.750 54.185 54.840 0.159 0.000 0.935 123 L CB 0.373 42.383 42.059 -0.083 0.000 1.243 123 L HN 0.041 nan 8.230 nan 0.000 0.484 124 R N 2.238 122.880 120.500 0.236 0.000 2.484 124 R HA 0.053 4.393 4.340 0.001 0.000 0.293 124 R C 0.365 176.776 176.300 0.185 0.000 1.023 124 R CA 0.052 56.278 56.100 0.210 0.000 1.037 124 R CB 0.111 30.493 30.300 0.137 0.000 0.951 124 R HN 0.462 nan 8.270 nan 0.000 0.418 125 N N 1.250 120.066 118.700 0.193 0.000 2.776 125 N HA -0.272 4.468 4.740 0.001 0.000 0.249 125 N C -0.618 174.983 175.510 0.151 0.000 1.111 125 N CA 0.671 53.812 53.050 0.151 0.000 0.711 125 N CB -1.827 36.721 38.487 0.101 0.000 1.065 125 N HN 0.641 nan 8.380 nan 0.000 0.556 126 Y N 1.390 121.715 120.300 0.042 0.000 2.526 126 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 126 Y C 0.653 176.521 175.900 -0.054 0.000 1.156 126 Y CA 0.440 58.531 58.100 -0.015 0.000 1.419 126 Y CB 0.597 39.031 38.460 -0.044 0.000 1.250 126 Y HN 0.021 nan 8.280 nan 0.000 0.540 127 K N 4.832 125.005 120.400 -0.379 0.000 2.471 127 K HA 0.436 4.757 4.320 0.001 0.000 0.252 127 K C -1.531 174.749 176.600 -0.534 0.000 0.938 127 K CA -0.611 55.494 56.287 -0.304 0.000 0.796 127 K CB 1.437 33.850 32.500 -0.145 0.000 1.161 127 K HN 0.661 nan 8.250 nan 0.000 0.425 128 S N 2.804 118.205 115.700 -0.498 0.000 2.566 128 S HA 0.716 5.186 4.470 0.001 0.000 0.298 128 S C -1.330 173.231 174.600 -0.064 0.000 1.083 128 S CA -0.537 57.463 58.200 -0.335 0.000 0.978 128 S CB 1.611 64.575 63.200 -0.394 0.000 1.073 128 S HN 0.285 nan 8.310 nan 0.000 0.491 129 V N 2.554 122.560 119.914 0.153 0.000 2.925 129 V HA 0.691 4.811 4.120 0.001 0.000 0.311 129 V C -0.573 175.711 176.094 0.316 0.000 1.104 129 V CA -0.584 61.834 62.300 0.197 0.000 0.954 129 V CB 2.342 34.245 31.823 0.134 0.000 1.022 129 V HN 0.996 nan 8.190 nan 0.000 0.427 130 T N 2.411 117.134 114.554 0.281 0.000 2.921 130 T HA 0.688 5.038 4.350 0.001 0.000 0.297 130 T C -0.437 174.396 174.700 0.222 0.000 1.013 130 T CA -0.544 61.745 62.100 0.316 0.000 0.990 130 T CB 1.743 70.788 68.868 0.296 0.000 1.023 130 T HN 0.974 nan 8.240 nan 0.000 0.447 131 T N -0.569 114.111 114.554 0.210 0.000 2.900 131 T HA 0.810 5.161 4.350 0.001 0.000 0.295 131 T C -0.269 174.311 174.700 -0.201 0.000 1.044 131 T CA -0.890 61.176 62.100 -0.056 0.000 0.995 131 T CB 1.431 70.284 68.868 -0.025 0.000 1.072 131 T HN 0.640 nan 8.240 nan 0.000 0.473 132 V N 0.113 119.776 119.914 -0.417 0.000 2.715 132 V HA 0.796 4.916 4.120 0.001 0.000 0.310 132 V C -1.111 174.606 176.094 -0.629 0.000 1.054 132 V CA -0.751 61.343 62.300 -0.344 0.000 0.928 132 V CB 1.640 33.432 31.823 -0.051 0.000 1.007 132 V HN 1.106 nan 8.190 nan 0.000 0.437 133 H N 2.437 121.524 119.070 0.029 0.000 2.895 133 H HA 0.591 5.147 4.556 0.001 0.000 0.373 133 H C -0.907 174.470 175.328 0.081 0.000 1.174 133 H CA -0.698 55.385 56.048 0.058 0.000 1.144 133 H CB 2.659 32.512 29.762 0.152 0.000 1.793 133 H HN 0.801 nan 8.280 nan 0.000 0.551 134 R N 1.021 121.625 120.500 0.173 0.000 2.486 134 R HA 0.505 4.845 4.340 0.001 0.000 0.286 134 R C -1.370 174.964 176.300 0.056 0.000 0.999 134 R CA -0.368 55.769 56.100 0.061 0.000 0.993 134 R CB 0.911 31.190 30.300 -0.035 0.000 1.084 134 R HN 0.416 nan 8.270 nan 0.000 0.487 135 F N 1.182 120.823 119.950 -0.516 0.000 2.574 135 F HA 0.348 4.875 4.527 0.000 0.000 0.313 135 F C -0.399 174.763 175.800 -1.063 0.000 1.130 135 F CA -0.567 56.893 58.000 -0.901 0.000 0.936 135 F CB 2.422 40.490 39.000 -1.554 0.000 1.219 135 F HN 0.435 nan 8.300 nan 0.000 0.445 136 E N 2.141 121.920 120.200 -0.702 0.000 2.369 136 E HA 0.794 5.144 4.350 0.001 0.000 0.270 136 E C -0.893 175.615 176.600 -0.154 0.000 0.909 136 E CA -0.988 55.186 56.400 -0.377 0.000 0.775 136 E CB 2.421 31.994 29.700 -0.211 0.000 1.270 136 E HN 0.555 nan 8.360 nan 0.000 0.445 144 I N 2.918 123.639 120.570 0.251 0.000 2.448 144 I HA 0.436 4.607 4.170 0.001 0.000 0.281 144 I C -0.320 175.976 176.117 0.298 0.000 1.027 144 I CA -0.346 61.061 61.300 0.179 0.000 1.111 144 I CB 0.725 38.773 38.000 0.080 0.000 1.236 144 I HN 0.534 nan 8.210 nan 0.000 0.452 145 W N 4.450 125.855 121.300 0.175 0.000 2.804 145 W HA 0.913 5.573 4.660 0.001 0.000 0.352 145 W C -1.022 175.571 176.519 0.124 0.000 1.153 145 W CA -0.790 56.650 57.345 0.158 0.000 1.119 145 W CB 0.519 30.096 29.460 0.196 0.000 1.448 145 W HN 0.243 nan 8.180 nan 0.000 0.600 146 T N 1.401 116.110 114.554 0.257 0.000 2.912 146 T HA 0.594 4.945 4.350 0.001 0.000 0.288 146 T C -1.223 173.526 174.700 0.082 0.000 1.030 146 T CA -0.605 61.558 62.100 0.104 0.000 1.020 146 T CB 1.756 70.675 68.868 0.086 0.000 1.056 146 T HN 0.386 nan 8.240 nan 0.000 0.480 147 V N 2.602 122.517 119.914 0.001 0.000 2.531 147 V HA 0.480 4.600 4.120 0.001 0.000 0.301 147 V C -0.478 175.669 176.094 0.088 0.000 1.034 147 V CA -0.731 61.544 62.300 -0.042 0.000 0.865 147 V CB 1.979 33.649 31.823 -0.255 0.000 0.995 147 V HN 0.724 nan 8.190 nan 0.000 0.424 148 V N 6.399 126.345 119.914 0.054 0.000 2.427 148 V HA 0.503 4.623 4.120 0.001 0.000 0.286 148 V C -0.187 175.955 176.094 0.080 0.000 1.034 148 V CA -0.496 61.848 62.300 0.074 0.000 0.893 148 V CB 1.613 33.456 31.823 0.034 0.000 0.982 148 V HN 0.598 nan 8.190 nan 0.000 0.452 149 L N 4.483 125.769 121.223 0.106 0.000 2.322 149 L HA 0.672 5.012 4.340 0.001 0.000 0.281 149 L C -0.228 176.649 176.870 0.012 0.000 1.014 149 L CA -0.327 54.498 54.840 -0.026 0.000 0.815 149 L CB 1.923 43.863 42.059 -0.198 0.000 1.247 149 L HN 0.689 nan 8.230 nan 0.000 0.421 150 E N 2.254 122.470 120.200 0.027 0.000 2.256 150 E HA 0.542 4.892 4.350 0.001 0.000 0.268 150 E C -1.179 175.525 176.600 0.174 0.000 0.877 150 E CA -0.400 56.106 56.400 0.177 0.000 0.757 150 E CB 2.020 31.858 29.700 0.231 0.000 1.183 150 E HN 0.656 nan 8.360 nan 0.000 0.418 151 S N 2.755 118.645 115.700 0.316 0.000 2.709 151 S HA 0.799 5.269 4.470 0.001 0.000 0.302 151 S C -1.058 173.665 174.600 0.206 0.000 1.127 151 S CA -0.678 57.677 58.200 0.258 0.000 0.905 151 S CB 1.156 64.620 63.200 0.440 0.000 1.151 151 S HN 0.601 nan 8.310 nan 0.000 0.510 152 Y N -2.510 117.726 120.300 -0.106 0.000 2.677 152 Y HA 0.830 5.380 4.550 0.000 0.000 0.334 152 Y C -1.472 173.904 175.900 -0.872 0.000 1.196 152 Y CA -1.356 56.386 58.100 -0.597 0.000 1.059 152 Y CB 0.806 38.796 38.460 -0.784 0.000 1.315 152 Y HN 0.775 nan 8.280 nan 0.000 0.455 153 V N 1.992 121.386 119.914 -0.866 0.000 3.040 153 V HA 0.946 5.067 4.120 0.001 0.000 0.312 153 V C -1.673 174.280 176.094 -0.235 0.000 1.115 153 V CA -0.526 61.432 62.300 -0.569 0.000 0.998 153 V CB 1.946 33.333 31.823 -0.727 0.000 1.042 153 V HN 1.183 nan 8.190 nan 0.000 0.433 154 V N 2.806 122.702 119.914 -0.030 0.000 3.278 154 V HA 0.502 4.622 4.120 0.001 0.000 0.288 154 V C -1.718 174.432 176.094 0.093 0.000 1.514 154 V CA -0.666 61.681 62.300 0.078 0.000 1.051 154 V CB 2.570 34.522 31.823 0.214 0.000 1.163 154 V HN 1.044 nan 8.190 nan 0.000 0.458 155 D N 1.867 122.330 120.400 0.106 0.000 2.345 155 D HA 0.413 5.054 4.640 0.001 0.000 0.247 155 D C -0.303 176.055 176.300 0.096 0.000 1.108 155 D CA 0.227 54.281 54.000 0.089 0.000 0.894 155 D CB 1.775 42.626 40.800 0.085 0.000 1.203 155 D HN 0.342 nan 8.370 nan 0.000 0.430 156 V N 4.457 124.416 119.914 0.076 0.000 2.353 156 V HA 0.214 4.334 4.120 0.001 0.000 0.264 156 V C -1.852 174.274 176.094 0.054 0.000 1.049 156 V CA -1.451 60.891 62.300 0.070 0.000 0.896 156 V CB 0.679 32.539 31.823 0.061 0.000 1.025 156 V HN 0.450 nan 8.190 nan 0.000 0.475 157 P HA -0.006 nan 4.420 nan 0.000 0.267 157 P C 0.952 178.265 177.300 0.022 0.000 1.195 157 P CA 0.051 63.172 63.100 0.034 0.000 0.773 157 P CB 0.788 32.500 31.700 0.020 0.000 0.837 158 E N 2.249 122.459 120.200 0.016 0.000 2.054 158 E HA -0.209 4.142 4.350 0.001 0.000 0.225 158 E C 1.518 178.123 176.600 0.008 0.000 1.048 158 E CA 2.433 58.840 56.400 0.012 0.000 0.899 158 E CB -1.168 28.536 29.700 0.007 0.000 0.801 158 E HN 0.602 nan 8.360 nan 0.000 0.495 159 G N 0.272 109.072 108.800 0.001 0.000 3.782 159 G HA2 0.151 4.111 3.960 0.001 0.000 0.288 159 G HA3 0.151 4.111 3.960 0.001 0.000 0.288 159 G C -0.432 174.466 174.900 -0.004 0.000 1.300 159 G CA -0.356 44.743 45.100 -0.001 0.000 1.261 159 G HN 0.038 nan 8.290 nan 0.000 0.591 160 N N 0.065 118.766 118.700 0.002 0.000 2.292 160 N HA 0.501 5.241 4.740 0.001 0.000 0.303 160 N C -0.034 175.485 175.510 0.015 0.000 1.140 160 N CA -0.544 52.507 53.050 0.002 0.000 0.788 160 N CB 1.913 40.398 38.487 -0.004 0.000 1.361 160 N HN 0.163 nan 8.380 nan 0.000 0.489 161 S N -1.035 114.675 115.700 0.018 0.000 2.632 161 S HA 0.164 4.635 4.470 0.001 0.000 0.271 161 S C 1.049 175.674 174.600 0.042 0.000 1.260 161 S CA -0.528 57.689 58.200 0.027 0.000 1.010 161 S CB 1.492 64.707 63.200 0.025 0.000 0.965 161 S HN 0.697 nan 8.310 nan 0.000 0.534 162 E N 0.809 121.037 120.200 0.047 0.000 2.106 162 E HA -0.248 4.103 4.350 0.001 0.000 0.192 162 E C 1.642 178.287 176.600 0.075 0.000 0.984 162 E CA 1.270 57.708 56.400 0.063 0.000 0.806 162 E CB -0.269 29.464 29.700 0.054 0.000 0.750 162 E HN 0.878 nan 8.360 nan 0.000 0.458 163 E N 0.412 120.649 120.200 0.061 0.000 2.077 163 E HA -0.226 4.124 4.350 0.001 0.000 0.193 163 E C 1.510 178.158 176.600 0.080 0.000 0.989 163 E CA 1.525 57.965 56.400 0.066 0.000 0.800 163 E CB 0.022 29.751 29.700 0.049 0.000 0.746 163 E HN 0.305 nan 8.360 nan 0.000 0.452 164 D N -0.178 120.261 120.400 0.066 0.000 2.092 164 D HA -0.144 4.496 4.640 0.001 0.000 0.193 164 D C 1.964 178.331 176.300 0.111 0.000 0.994 164 D CA 1.971 56.010 54.000 0.065 0.000 0.828 164 D CB -0.654 40.162 40.800 0.027 0.000 0.963 164 D HN 0.191 nan 8.370 nan 0.000 0.450 165 T N 0.570 115.194 114.554 0.117 0.000 2.759 165 T HA -0.193 4.157 4.350 0.001 0.000 0.269 165 T C 1.918 176.766 174.700 0.246 0.000 1.042 165 T CA 1.299 63.509 62.100 0.185 0.000 1.140 165 T CB -0.041 68.924 68.868 0.162 0.000 0.864 165 T HN 0.168 nan 8.240 nan 0.000 0.455 166 R N 0.331 120.958 120.500 0.212 0.000 2.066 166 R HA -0.012 4.328 4.340 0.001 0.000 0.232 166 R C 2.336 178.769 176.300 0.221 0.000 1.131 166 R CA 0.978 57.230 56.100 0.253 0.000 0.955 166 R CB -0.507 29.905 30.300 0.186 0.000 0.851 166 R HN 0.226 nan 8.270 nan 0.000 0.432 167 L N 0.636 121.963 121.223 0.174 0.000 1.997 167 L HA -0.238 4.103 4.340 0.001 0.000 0.216 167 L C 2.178 179.157 176.870 0.182 0.000 1.074 167 L CA 1.936 56.868 54.840 0.153 0.000 0.763 167 L CB -0.846 41.288 42.059 0.126 0.000 0.890 167 L HN 0.206 nan 8.230 nan 0.000 0.434 168 F N 0.041 120.014 119.950 0.038 0.000 2.000 168 F HA -0.329 4.199 4.527 0.001 0.000 0.296 168 F C 2.388 178.187 175.800 -0.002 0.000 1.159 168 F CA 1.729 59.733 58.000 0.007 0.000 1.183 168 F CB -1.131 37.863 39.000 -0.010 0.000 0.959 168 F HN 0.106 nan 8.300 nan 0.000 0.490 169 A N 0.147 122.842 122.820 -0.210 0.000 1.892 169 A HA -0.286 4.034 4.320 0.001 0.000 0.218 169 A C 2.000 179.478 177.584 -0.175 0.000 1.188 169 A CA 2.284 54.079 52.037 -0.403 0.000 0.631 169 A CB -1.396 17.287 19.000 -0.530 0.000 0.822 169 A HN 0.556 nan 8.150 nan 0.000 0.447 170 D N -0.650 119.784 120.400 0.056 0.000 2.149 170 D HA -0.132 4.509 4.640 0.001 0.000 0.194 170 D C 2.071 178.404 176.300 0.056 0.000 1.001 170 D CA 2.003 56.081 54.000 0.130 0.000 0.849 170 D CB -0.657 40.237 40.800 0.157 0.000 0.939 170 D HN 0.498 nan 8.370 nan 0.000 0.449 171 T N -0.129 114.432 114.554 0.010 0.000 2.777 171 T HA -0.082 4.269 4.350 0.001 0.000 0.266 171 T C 2.246 176.954 174.700 0.014 0.000 1.040 171 T CA 0.805 62.917 62.100 0.020 0.000 1.141 171 T CB -0.405 68.481 68.868 0.030 0.000 0.868 171 T HN -0.013 nan 8.240 nan 0.000 0.444 172 V N 1.492 121.365 119.914 -0.069 0.000 2.295 172 V HA -0.134 3.986 4.120 0.001 0.000 0.246 172 V C 2.416 178.537 176.094 0.046 0.000 1.049 172 V CA 1.478 63.770 62.300 -0.013 0.000 1.024 172 V CB -0.613 31.105 31.823 -0.175 0.000 0.648 172 V HN 0.479 nan 8.190 nan 0.000 0.447 173 I N -0.295 120.299 120.570 0.040 0.000 2.252 173 I HA -0.230 3.940 4.170 0.001 0.000 0.245 173 I C 2.739 178.934 176.117 0.131 0.000 1.102 173 I CA 1.723 63.095 61.300 0.121 0.000 1.385 173 I CB -0.447 37.656 38.000 0.172 0.000 1.064 173 I HN 0.242 nan 8.210 nan 0.000 0.414 174 R N 1.568 122.129 120.500 0.102 0.000 2.081 174 R HA -0.166 4.174 4.340 0.001 0.000 0.235 174 R C 2.282 178.638 176.300 0.093 0.000 1.131 174 R CA 1.496 57.651 56.100 0.091 0.000 0.960 174 R CB -0.209 30.133 30.300 0.070 0.000 0.856 174 R HN 0.311 nan 8.270 nan 0.000 0.436 175 L N 0.719 121.994 121.223 0.087 0.000 2.056 175 L HA -0.144 4.197 4.340 0.001 0.000 0.207 175 L C 2.101 179.103 176.870 0.220 0.000 1.078 175 L CA 0.977 55.868 54.840 0.085 0.000 0.749 175 L CB -0.724 41.291 42.059 -0.073 0.000 0.901 175 L HN 0.224 nan 8.230 nan 0.000 0.433 176 N N 0.689 119.523 118.700 0.224 0.000 2.061 176 N HA -0.193 4.548 4.740 0.001 0.000 0.193 176 N C 1.945 177.622 175.510 0.279 0.000 1.030 176 N CA 1.451 54.642 53.050 0.235 0.000 0.856 176 N CB -0.497 38.105 38.487 0.191 0.000 1.023 176 N HN 0.287 nan 8.380 nan 0.000 0.424 177 L N 1.019 122.366 121.223 0.207 0.000 2.141 177 L HA -0.148 4.193 4.340 0.001 0.000 0.209 177 L C 2.268 179.186 176.870 0.079 0.000 1.094 177 L CA 0.975 55.890 54.840 0.125 0.000 0.763 177 L CB -0.386 41.729 42.059 0.092 0.000 0.908 177 L HN 0.238 nan 8.230 nan 0.000 0.437 178 Q N -0.072 119.786 119.800 0.096 0.000 2.167 178 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 178 Q C 2.155 178.200 176.000 0.074 0.000 0.970 178 Q CA 1.367 57.212 55.803 0.070 0.000 0.855 178 Q CB -0.055 28.726 28.738 0.072 0.000 0.911 178 Q HN 0.392 nan 8.270 nan 0.000 0.438 179 K N 0.593 121.060 120.400 0.111 0.000 2.062 179 K HA -0.152 4.168 4.320 0.001 0.000 0.205 179 K C 2.018 178.637 176.600 0.032 0.000 1.051 179 K CA 0.574 56.889 56.287 0.047 0.000 0.941 179 K CB -0.053 32.383 32.500 -0.108 0.000 0.719 179 K HN 0.065 nan 8.250 nan 0.000 0.440 180 L N 1.287 122.539 121.223 0.049 0.000 1.990 180 L HA -0.169 4.171 4.340 0.001 0.000 0.213 180 L C 2.192 179.022 176.870 -0.067 0.000 1.072 180 L CA 2.272 57.059 54.840 -0.088 0.000 0.755 180 L CB -0.995 40.900 42.059 -0.273 0.000 0.889 180 L HN 0.250 nan 8.230 nan 0.000 0.432 181 A N -1.593 121.205 122.820 -0.037 0.000 1.873 181 A HA -0.294 4.026 4.320 0.001 0.000 0.218 181 A C 2.530 180.108 177.584 -0.011 0.000 1.193 181 A CA 2.396 54.416 52.037 -0.028 0.000 0.629 181 A CB -1.383 17.602 19.000 -0.025 0.000 0.826 181 A HN 0.545 nan 8.150 nan 0.000 0.447 182 S N -0.308 115.392 115.700 0.001 0.000 2.359 182 S HA -0.163 4.307 4.470 0.001 0.000 0.224 182 S C 1.927 176.528 174.600 0.003 0.000 1.035 182 S CA 1.661 59.866 58.200 0.007 0.000 1.018 182 S CB -0.659 62.549 63.200 0.014 0.000 0.876 182 S HN 0.620 nan 8.310 nan 0.000 0.448 183 I N 0.279 120.845 120.570 -0.006 0.000 2.439 183 I HA -0.041 4.130 4.170 0.001 0.000 0.251 183 I C 2.348 178.461 176.117 -0.006 0.000 1.139 183 I CA 1.644 62.939 61.300 -0.008 0.000 1.438 183 I CB -1.581 36.411 38.000 -0.013 0.000 1.085 183 I HN 0.347 nan 8.210 nan 0.000 0.427 184 T N -1.356 113.191 114.554 -0.012 0.000 2.942 184 T HA 0.005 4.356 4.350 0.001 0.000 0.265 184 T C 1.619 176.329 174.700 0.018 0.000 1.062 184 T CA 0.848 62.946 62.100 -0.005 0.000 1.139 184 T CB -0.405 68.451 68.868 -0.019 0.000 0.883 184 T HN 0.455 nan 8.240 nan 0.000 0.468 185 E N 1.273 121.487 120.200 0.024 0.000 2.347 185 E HA 0.174 4.524 4.350 0.001 0.000 0.196 185 E C 2.414 179.035 176.600 0.035 0.000 1.008 185 E CA 0.506 56.933 56.400 0.045 0.000 0.852 185 E CB -0.246 29.487 29.700 0.055 0.000 0.783 185 E HN 0.683 nan 8.360 nan 0.000 0.505 186 A N 1.024 123.856 122.820 0.021 0.000 1.877 186 A HA -0.226 4.095 4.320 0.001 0.000 0.216 186 A C 2.110 179.704 177.584 0.017 0.000 1.186 186 A CA 1.527 53.573 52.037 0.016 0.000 0.620 186 A CB -0.318 18.686 19.000 0.008 0.000 0.822 186 A HN 0.209 nan 8.150 nan 0.000 0.443 187 M N -1.191 118.419 119.600 0.017 0.000 2.236 187 M HA 0.057 4.538 4.480 0.001 0.000 0.266 187 M C 0.999 177.312 176.300 0.022 0.000 1.070 187 M CA 1.531 56.841 55.300 0.016 0.000 1.137 187 M CB -0.695 31.913 32.600 0.014 0.000 1.378 187 M HN 0.671 nan 8.290 nan 0.000 0.426 188 N N -0.795 117.923 118.700 0.030 0.000 1.629 188 N HA -0.344 4.396 4.740 0.001 0.000 0.153 188 N C 0.176 175.706 175.510 0.033 0.000 0.652 188 N CA 2.084 55.157 53.050 0.037 0.000 1.156 188 N CB -0.314 38.194 38.487 0.035 0.000 1.324 188 N HN 0.447 nan 8.380 nan 0.000 0.449 189 R N 0.000 120.516 120.500 0.027 0.000 2.786 189 R HA 0.000 4.340 4.340 0.001 0.000 0.208 189 R CA 0.000 56.114 56.100 0.023 0.000 0.921 189 R CB 0.000 30.317 30.300 0.028 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535