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 3e1e_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRFAGYAQKV RDSFARQPVM ATLGARIDTL LPGRVELCMP YDRALTQQHG DATA SEQUENCE FLHAGIVSTV LDSACGYAAF SLMEEEAAVL TVEFKVNFLN PAEGERFAFR DATA SEQUENCE AEVVKPGRTL TVATATAYAF RDGEERAIAT MTATLMALIG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 R N 1.918 122.447 120.500 0.048 0.000 2.386 3 R HA -0.162 4.178 4.340 -0.000 0.000 0.304 3 R C -0.401 176.026 176.300 0.212 0.000 1.063 3 R CA 1.209 57.366 56.100 0.094 0.000 0.959 3 R CB -1.600 28.735 30.300 0.058 0.000 2.634 3 R HN 0.643 nan 8.270 nan 0.000 0.513 4 F N -0.577 119.376 119.950 0.005 0.000 2.161 4 F HA -0.211 4.316 4.527 -0.000 0.000 0.521 4 F C 0.981 176.821 175.800 0.067 0.000 1.288 4 F CA 0.151 58.161 58.000 0.017 0.000 1.670 4 F CB -0.556 38.438 39.000 -0.011 0.000 2.671 4 F HN 0.637 nan 8.300 nan 0.000 0.724 5 A N 4.129 126.891 122.820 -0.096 0.000 2.019 5 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 5 A C 1.820 179.208 177.584 -0.327 0.000 1.164 5 A CA 1.547 53.504 52.037 -0.134 0.000 0.644 5 A CB -0.485 18.462 19.000 -0.090 0.000 0.805 5 A HN 1.430 nan 8.150 nan 0.000 0.449 6 G N -0.752 107.504 108.800 -0.906 0.000 3.709 6 G HA2 0.320 4.280 3.960 -0.000 0.000 0.272 6 G HA3 0.320 4.280 3.960 -0.000 0.000 0.272 6 G C 0.696 175.145 174.900 -0.752 0.000 1.259 6 G CA 0.299 44.886 45.100 -0.856 0.000 1.512 6 G HN 0.693 nan 8.290 nan 0.000 0.625 7 Y N -0.483 119.555 120.300 -0.438 0.000 2.145 7 Y HA 0.009 4.559 4.550 0.000 0.000 0.286 7 Y C 2.489 178.312 175.900 -0.129 0.000 1.145 7 Y CA 0.984 58.966 58.100 -0.197 0.000 1.148 7 Y CB -0.697 37.700 38.460 -0.106 0.000 0.981 7 Y HN 0.221 nan 8.280 nan 0.000 0.507 8 A N 0.679 122.820 122.820 -1.130 0.000 1.859 8 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 8 A C 2.260 179.658 177.584 -0.309 0.000 1.198 8 A CA 2.410 54.023 52.037 -0.708 0.000 0.629 8 A CB -1.108 17.402 19.000 -0.817 0.000 0.830 8 A HN 0.548 nan 8.150 nan 0.000 0.446 9 Q N -0.092 119.536 119.800 -0.287 0.000 2.224 9 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 9 Q C 1.942 177.918 176.000 -0.040 0.000 0.970 9 Q CA 2.047 57.764 55.803 -0.142 0.000 0.865 9 Q CB -0.322 28.338 28.738 -0.131 0.000 0.922 9 Q HN 0.725 nan 8.270 nan 0.000 0.445 10 K N -1.003 119.380 120.400 -0.028 0.000 2.057 10 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 10 K C 1.687 178.403 176.600 0.194 0.000 1.049 10 K CA 1.468 57.820 56.287 0.107 0.000 0.931 10 K CB 0.013 32.585 32.500 0.120 0.000 0.714 10 K HN 0.141 nan 8.250 nan 0.000 0.440 11 V N 1.456 121.452 119.914 0.136 0.000 2.379 11 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 11 V C 2.385 178.502 176.094 0.038 0.000 1.044 11 V CA 1.627 64.062 62.300 0.225 0.000 1.036 11 V CB -0.491 31.417 31.823 0.142 0.000 0.664 11 V HN 0.336 nan 8.190 nan 0.000 0.453 12 R N 0.068 120.553 120.500 -0.024 0.000 2.096 12 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 12 R C 2.044 178.390 176.300 0.075 0.000 1.127 12 R CA 1.698 57.775 56.100 -0.039 0.000 0.968 12 R CB -0.438 29.814 30.300 -0.080 0.000 0.861 12 R HN 0.535 nan 8.270 nan 0.000 0.440 13 D N -0.189 120.272 120.400 0.101 0.000 2.117 13 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 13 D C 1.843 178.243 176.300 0.167 0.000 0.987 13 D CA 1.239 55.315 54.000 0.126 0.000 0.829 13 D CB -0.270 40.609 40.800 0.132 0.000 0.961 13 D HN 0.047 nan 8.370 nan 0.000 0.460 14 S N -0.585 115.258 115.700 0.239 0.000 2.371 14 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 14 S C 1.832 176.565 174.600 0.223 0.000 1.029 14 S CA 0.425 58.779 58.200 0.256 0.000 0.978 14 S CB -0.427 63.014 63.200 0.401 0.000 0.833 14 S HN 0.200 nan 8.310 nan 0.000 0.466 15 F N 2.497 122.433 119.950 -0.023 0.000 2.095 15 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 15 F C 2.282 178.086 175.800 0.006 0.000 1.104 15 F CA 1.441 59.399 58.000 -0.071 0.000 1.232 15 F CB -0.816 37.996 39.000 -0.313 0.000 0.987 15 F HN 0.267 nan 8.300 nan 0.000 0.475 16 A N 0.142 123.116 122.820 0.256 0.000 2.067 16 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 16 A C 2.162 179.770 177.584 0.041 0.000 1.158 16 A CA 1.178 53.307 52.037 0.153 0.000 0.661 16 A CB -0.621 18.466 19.000 0.146 0.000 0.801 16 A HN 0.466 nan 8.150 nan 0.000 0.452 17 R N -0.360 120.163 120.500 0.039 0.000 2.310 17 R HA 0.083 4.423 4.340 -0.000 0.000 0.202 17 R C -0.262 176.023 176.300 -0.025 0.000 0.933 17 R CA 0.143 56.252 56.100 0.016 0.000 1.054 17 R CB 0.159 30.484 30.300 0.041 0.000 0.985 17 R HN 0.610 nan 8.270 nan 0.000 0.489 18 Q N 1.119 120.873 119.800 -0.077 0.000 2.400 18 Q HA 0.176 4.516 4.340 -0.000 0.000 0.255 18 Q C -1.790 174.125 176.000 -0.141 0.000 1.008 18 Q CA -1.912 53.825 55.803 -0.110 0.000 0.841 18 Q CB 1.630 30.285 28.738 -0.137 0.000 1.220 18 Q HN -0.024 nan 8.270 nan 0.000 0.474 19 P HA -0.184 nan 4.420 nan 0.000 0.219 19 P C 1.299 178.541 177.300 -0.097 0.000 1.146 19 P CA 0.804 63.855 63.100 -0.082 0.000 0.808 19 P CB 0.328 31.996 31.700 -0.053 0.000 0.779 20 V N -0.521 119.329 119.914 -0.108 0.000 2.594 20 V HA -0.215 3.904 4.120 -0.000 0.000 0.253 20 V C 2.339 178.353 176.094 -0.133 0.000 1.069 20 V CA 1.619 63.856 62.300 -0.106 0.000 1.082 20 V CB -0.967 30.796 31.823 -0.100 0.000 0.680 20 V HN -0.052 nan 8.190 nan 0.000 0.469 21 M N -0.134 119.339 119.600 -0.211 0.000 2.117 21 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 21 M C 2.425 178.645 176.300 -0.133 0.000 1.065 21 M CA 2.198 57.333 55.300 -0.275 0.000 1.114 21 M CB -1.570 30.585 32.600 -0.742 0.000 1.361 21 M HN 0.491 nan 8.290 nan 0.000 0.408 22 A N -0.101 122.654 122.820 -0.109 0.000 1.898 22 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 22 A C 2.282 179.853 177.584 -0.021 0.000 1.181 22 A CA 2.153 54.173 52.037 -0.029 0.000 0.620 22 A CB -1.125 17.861 19.000 -0.023 0.000 0.819 22 A HN 0.492 nan 8.150 nan 0.000 0.442 23 T N 0.558 115.087 114.554 -0.043 0.000 2.759 23 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 23 T C 1.615 176.295 174.700 -0.034 0.000 1.042 23 T CA 1.531 63.608 62.100 -0.038 0.000 1.140 23 T CB -0.333 68.505 68.868 -0.050 0.000 0.864 23 T HN 0.372 nan 8.240 nan 0.000 0.455 24 L N 0.157 121.356 121.223 -0.040 0.000 2.492 24 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 24 L C 1.919 178.798 176.870 0.013 0.000 1.132 24 L CA 0.380 55.202 54.840 -0.031 0.000 0.850 24 L CB -0.462 41.562 42.059 -0.058 0.000 0.966 24 L HN 0.488 nan 8.230 nan 0.000 0.454 25 G N 0.560 109.378 108.800 0.031 0.000 2.176 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 25 G C 0.326 175.302 174.900 0.127 0.000 1.024 25 G CA 0.118 45.263 45.100 0.075 0.000 0.755 25 G HN 0.498 nan 8.290 nan 0.000 0.507 26 A N -0.455 122.447 122.820 0.136 0.000 2.371 26 A HA 0.871 5.191 4.320 -0.000 0.000 0.257 26 A C 0.693 178.506 177.584 0.382 0.000 1.089 26 A CA 0.223 52.397 52.037 0.228 0.000 0.794 26 A CB 0.564 19.671 19.000 0.179 0.000 1.029 26 A HN 0.673 nan 8.150 nan 0.000 0.488 27 R N 0.628 121.310 120.500 0.303 0.000 2.774 27 R HA 0.512 4.851 4.340 -0.000 0.000 0.272 27 R C -1.327 174.939 176.300 -0.056 0.000 1.000 27 R CA -0.723 55.457 56.100 0.134 0.000 0.906 27 R CB 1.881 32.229 30.300 0.079 0.000 1.227 27 R HN 0.658 nan 8.270 nan 0.000 0.468 28 I N 1.419 121.768 120.570 -0.368 0.000 2.352 28 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 28 I C 0.511 176.547 176.117 -0.134 0.000 1.036 28 I CA 0.393 61.502 61.300 -0.318 0.000 1.336 28 I CB 1.232 38.911 38.000 -0.534 0.000 1.407 28 I HN 0.762 nan 8.210 nan 0.000 0.497 29 D N 3.550 123.927 120.400 -0.038 0.000 2.414 29 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 29 D C 0.065 176.356 176.300 -0.014 0.000 0.975 29 D CA 0.928 54.921 54.000 -0.011 0.000 0.917 29 D CB 0.631 41.450 40.800 0.033 0.000 1.061 29 D HN 0.441 nan 8.370 nan 0.000 0.480 30 T N 0.246 114.806 114.554 0.010 0.000 2.886 30 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 30 T C -1.605 173.118 174.700 0.038 0.000 1.012 30 T CA -0.587 61.525 62.100 0.020 0.000 0.982 30 T CB 2.028 70.918 68.868 0.037 0.000 1.018 30 T HN 0.041 nan 8.240 nan 0.000 0.451 31 L N 4.689 125.941 121.223 0.049 0.000 2.446 31 L HA 0.730 5.070 4.340 -0.000 0.000 0.268 31 L C -1.833 175.154 176.870 0.195 0.000 0.975 31 L CA -0.419 54.485 54.840 0.106 0.000 0.848 31 L CB 0.636 42.727 42.059 0.053 0.000 1.225 31 L HN 0.632 nan 8.230 nan 0.000 0.410 32 L N 5.165 126.500 121.223 0.186 0.000 2.359 32 L HA 0.672 5.012 4.340 -0.000 0.000 0.256 32 L C -2.339 174.487 176.870 -0.073 0.000 1.026 32 L CA -1.931 52.983 54.840 0.124 0.000 0.828 32 L CB 2.804 44.893 42.059 0.050 0.000 1.406 32 L HN 0.416 nan 8.230 nan 0.000 0.413 33 P HA 0.027 nan 4.420 nan 0.000 0.261 33 P C 0.660 177.855 177.300 -0.175 0.000 1.203 33 P CA 0.831 63.637 63.100 -0.491 0.000 0.767 33 P CB 0.685 32.056 31.700 -0.548 0.000 0.785 34 G N 3.440 112.188 108.800 -0.086 0.000 2.162 34 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 34 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 34 G C 0.680 175.599 174.900 0.032 0.000 0.976 34 G CA 0.349 45.445 45.100 -0.006 0.000 0.655 34 G HN 0.545 nan 8.290 nan 0.000 0.533 35 R N -1.304 119.224 120.500 0.046 0.000 1.929 35 R HA 0.728 5.068 4.340 -0.000 0.000 0.125 35 R C 0.361 176.730 176.300 0.116 0.000 1.949 35 R CA 0.063 56.207 56.100 0.072 0.000 1.683 35 R CB 0.290 30.623 30.300 0.056 0.000 1.373 35 R HN 0.775 nan 8.270 nan 0.000 0.481 36 V N 2.191 122.178 119.914 0.121 0.000 3.242 36 V HA -0.137 3.983 4.120 -0.000 0.000 0.467 36 V C -1.494 174.694 176.094 0.158 0.000 0.682 36 V CA 0.310 62.698 62.300 0.147 0.000 2.006 36 V CB -0.658 31.289 31.823 0.206 0.000 2.468 36 V HN 0.602 nan 8.190 nan 0.000 0.497 37 E N 5.277 125.561 120.200 0.140 0.000 2.234 37 E HA 0.806 5.156 4.350 -0.000 0.000 0.266 37 E C -0.807 175.900 176.600 0.178 0.000 0.877 37 E CA -0.883 55.620 56.400 0.172 0.000 0.758 37 E CB 2.691 32.469 29.700 0.130 0.000 1.170 37 E HN 0.567 nan 8.360 nan 0.000 0.415 38 L N 1.826 123.217 121.223 0.281 0.000 2.319 38 L HA 0.692 5.032 4.340 -0.000 0.000 0.267 38 L C -0.233 176.889 176.870 0.419 0.000 1.011 38 L CA -1.053 53.964 54.840 0.296 0.000 0.818 38 L CB 1.508 43.760 42.059 0.322 0.000 1.316 38 L HN 0.728 nan 8.230 nan 0.000 0.432 39 C N 1.109 120.616 119.300 0.346 0.000 2.971 39 C HA 0.907 5.367 4.460 -0.000 0.000 0.310 39 C C -0.483 174.743 174.990 0.393 0.000 1.285 39 C CA -0.969 58.275 59.018 0.377 0.000 1.593 39 C CB 1.750 29.602 27.740 0.187 0.000 2.076 39 C HN 0.971 nan 8.230 nan 0.000 0.472 40 M N 3.028 122.905 119.600 0.460 0.000 2.322 40 M HA 0.552 5.032 4.480 -0.000 0.000 0.285 40 M C -2.939 173.623 176.300 0.435 0.000 1.119 40 M CA -1.233 54.314 55.300 0.412 0.000 0.953 40 M CB 2.768 35.641 32.600 0.456 0.000 1.701 40 M HN 0.736 nan 8.290 nan 0.000 0.479 41 P HA 0.150 nan 4.420 nan 0.000 0.279 41 P C -1.334 176.220 177.300 0.422 0.000 1.252 41 P CA -0.190 63.099 63.100 0.315 0.000 0.811 41 P CB 0.647 32.465 31.700 0.197 0.000 1.035 42 Y N 1.316 121.825 120.300 0.349 0.000 2.683 42 Y HA 0.183 4.733 4.550 -0.000 0.000 0.340 42 Y C -0.015 176.019 175.900 0.222 0.000 1.245 42 Y CA 0.961 59.294 58.100 0.389 0.000 1.485 42 Y CB 0.123 38.775 38.460 0.320 0.000 1.328 42 Y HN 0.308 nan 8.280 nan 0.000 0.603 43 D N 4.599 124.672 120.400 -0.544 0.000 2.613 43 D HA 0.235 4.874 4.640 -0.000 0.000 0.230 43 D C 0.204 176.148 176.300 -0.594 0.000 1.365 43 D CA -0.521 53.238 54.000 -0.401 0.000 0.976 43 D CB 0.920 41.631 40.800 -0.147 0.000 1.415 43 D HN 0.716 nan 8.370 nan 0.000 0.589 44 R N 2.097 122.306 120.500 -0.485 0.000 2.139 44 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 44 R C 1.642 177.850 176.300 -0.153 0.000 1.145 44 R CA 1.375 57.309 56.100 -0.276 0.000 0.976 44 R CB -0.077 30.190 30.300 -0.055 0.000 0.866 44 R HN 0.431 nan 8.270 nan 0.000 0.449 45 A N 0.763 123.507 122.820 -0.127 0.000 2.172 45 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 45 A C 1.677 179.212 177.584 -0.082 0.000 1.154 45 A CA 0.910 52.898 52.037 -0.081 0.000 0.701 45 A CB -0.136 18.826 19.000 -0.064 0.000 0.789 45 A HN 0.205 nan 8.150 nan 0.000 0.465 46 L N 0.218 121.376 121.223 -0.109 0.000 2.910 46 L HA 0.149 4.488 4.340 -0.000 0.000 0.252 46 L C 0.761 177.613 176.870 -0.029 0.000 1.195 46 L CA 0.088 54.882 54.840 -0.078 0.000 1.003 46 L CB -0.004 41.999 42.059 -0.094 0.000 1.328 46 L HN 0.370 nan 8.230 nan 0.000 0.540 47 T N -2.705 111.834 114.554 -0.025 0.000 2.936 47 T HA 0.604 4.954 4.350 -0.000 0.000 0.282 47 T C -0.076 174.655 174.700 0.051 0.000 1.003 47 T CA -0.740 61.386 62.100 0.043 0.000 1.005 47 T CB 1.859 70.762 68.868 0.060 0.000 1.097 47 T HN 0.103 nan 8.240 nan 0.000 0.532 48 Q N 0.261 120.085 119.800 0.040 0.000 2.527 48 Q HA 0.336 4.675 4.340 -0.000 0.000 0.220 48 Q C 1.631 177.544 176.000 -0.145 0.000 1.014 48 Q CA -0.971 54.816 55.803 -0.027 0.000 0.978 48 Q CB 0.225 28.926 28.738 -0.061 0.000 1.245 48 Q HN 0.633 nan 8.270 nan 0.000 0.513 49 Q N -0.025 119.617 119.800 -0.263 0.000 2.268 49 Q HA -0.247 4.093 4.340 -0.000 0.000 0.210 49 Q C 0.495 176.205 176.000 -0.483 0.000 0.988 49 Q CA 2.009 57.582 55.803 -0.383 0.000 0.883 49 Q CB -0.425 28.027 28.738 -0.477 0.000 0.911 49 Q HN 0.744 nan 8.270 nan 0.000 0.430 50 H N -0.517 118.357 119.070 -0.327 0.000 2.551 50 H HA 0.299 4.855 4.556 -0.000 0.000 0.271 50 H C 1.122 176.027 175.328 -0.704 0.000 0.984 50 H CA 0.588 56.269 56.048 -0.612 0.000 1.164 50 H CB 0.823 29.956 29.762 -1.048 0.000 1.437 50 H HN 0.536 nan 8.280 nan 0.000 0.550 51 G N 0.907 109.544 108.800 -0.272 0.000 2.141 51 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 51 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 51 G C -0.315 174.726 174.900 0.236 0.000 0.982 51 G CA -0.209 44.894 45.100 0.006 0.000 0.662 51 G HN 0.133 nan 8.290 nan 0.000 0.527 52 F N 0.452 120.539 119.950 0.228 0.000 2.399 52 F HA 0.645 5.172 4.527 -0.000 0.000 0.328 52 F C 0.984 176.876 175.800 0.154 0.000 1.084 52 F CA -2.205 55.931 58.000 0.226 0.000 1.053 52 F CB 0.637 39.729 39.000 0.153 0.000 1.209 52 F HN -0.147 nan 8.300 nan 0.000 0.502 53 L N 2.937 124.355 121.223 0.325 0.000 2.490 53 L HA -0.030 4.310 4.340 -0.000 0.000 0.274 53 L C 0.788 177.714 176.870 0.093 0.000 1.201 53 L CA 0.326 55.217 54.840 0.084 0.000 0.869 53 L CB -0.337 41.603 42.059 -0.199 0.000 1.123 53 L HN 0.583 nan 8.230 nan 0.000 0.484 54 H N 2.841 121.902 119.070 -0.015 0.000 2.897 54 H HA -0.009 4.547 4.556 -0.000 0.000 0.347 54 H C 0.896 176.168 175.328 -0.093 0.000 1.068 54 H CA 0.548 56.570 56.048 -0.044 0.000 1.426 54 H CB 1.262 30.995 29.762 -0.049 0.000 1.410 54 H HN 0.746 nan 8.280 nan 0.000 0.597 55 A N 4.350 126.998 122.820 -0.286 0.000 1.986 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 55 A C 2.444 180.076 177.584 0.079 0.000 1.171 55 A CA 1.696 53.490 52.037 -0.405 0.000 0.640 55 A CB -0.972 17.348 19.000 -1.134 0.000 0.811 55 A HN 0.846 nan 8.150 nan 0.000 0.451 56 G N -0.351 108.699 108.800 0.415 0.000 2.422 56 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.218 56 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.218 56 G C 1.344 176.322 174.900 0.129 0.000 1.140 56 G CA 0.971 46.226 45.100 0.258 0.000 0.775 56 G HN 0.377 nan 8.290 nan 0.000 0.545 57 I N 1.034 121.662 120.570 0.096 0.000 2.252 57 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 57 I C 2.934 179.047 176.117 -0.005 0.000 1.102 57 I CA 0.595 61.896 61.300 0.001 0.000 1.385 57 I CB -1.046 36.942 38.000 -0.019 0.000 1.064 57 I HN 0.021 nan 8.210 nan 0.000 0.414 58 V N 0.715 120.683 119.914 0.090 0.000 2.332 58 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 58 V C 2.591 178.770 176.094 0.142 0.000 1.055 58 V CA 1.970 64.395 62.300 0.207 0.000 1.038 58 V CB -0.770 31.239 31.823 0.310 0.000 0.651 58 V HN 0.370 nan 8.190 nan 0.000 0.450 59 S N -0.506 115.282 115.700 0.147 0.000 2.383 59 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 59 S C 2.080 176.583 174.600 -0.161 0.000 1.026 59 S CA 1.789 59.986 58.200 -0.006 0.000 0.981 59 S CB -0.416 62.880 63.200 0.160 0.000 0.818 59 S HN 0.675 nan 8.310 nan 0.000 0.472 60 T N 2.287 116.793 114.554 -0.081 0.000 2.684 60 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 60 T C 1.925 176.500 174.700 -0.208 0.000 1.036 60 T CA 1.542 63.574 62.100 -0.112 0.000 1.148 60 T CB -0.412 68.402 68.868 -0.090 0.000 0.863 60 T HN 0.233 nan 8.240 nan 0.000 0.436 61 V N 0.940 120.647 119.914 -0.346 0.000 2.548 61 V HA -0.020 4.100 4.120 -0.000 0.000 0.249 61 V C 2.372 178.232 176.094 -0.390 0.000 1.055 61 V CA 0.830 62.811 62.300 -0.532 0.000 1.065 61 V CB -0.601 30.471 31.823 -1.252 0.000 0.681 61 V HN 0.264 nan 8.190 nan 0.000 0.462 62 L N 0.957 122.023 121.223 -0.263 0.000 2.017 62 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 62 L C 2.209 178.987 176.870 -0.153 0.000 1.073 62 L CA 2.394 57.202 54.840 -0.053 0.000 0.745 62 L CB -0.882 41.154 42.059 -0.038 0.000 0.894 62 L HN 0.489 nan 8.230 nan 0.000 0.432 63 D N -1.815 118.412 120.400 -0.287 0.000 2.144 63 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 63 D C 2.101 178.311 176.300 -0.149 0.000 0.984 63 D CA 1.372 55.211 54.000 -0.269 0.000 0.834 63 D CB 0.169 40.802 40.800 -0.278 0.000 0.955 63 D HN 0.244 nan 8.370 nan 0.000 0.465 64 S N -0.395 115.224 115.700 -0.134 0.000 2.356 64 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 64 S C 2.111 176.707 174.600 -0.006 0.000 1.032 64 S CA 1.083 59.216 58.200 -0.112 0.000 1.005 64 S CB -0.583 62.617 63.200 0.001 0.000 0.867 64 S HN 0.494 nan 8.310 nan 0.000 0.449 65 A N 0.659 123.532 122.820 0.087 0.000 1.883 65 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 65 A C 2.434 180.100 177.584 0.136 0.000 1.186 65 A CA 1.834 53.983 52.037 0.187 0.000 0.624 65 A CB -1.388 17.731 19.000 0.198 0.000 0.822 65 A HN 0.628 nan 8.150 nan 0.000 0.444 66 C N -1.080 118.250 119.300 0.049 0.000 2.425 66 C HA 0.026 4.485 4.460 -0.000 0.000 0.277 66 C C 2.967 177.974 174.990 0.028 0.000 1.280 66 C CA 0.515 59.557 59.018 0.040 0.000 1.744 66 C CB -1.666 26.074 27.740 0.001 0.000 1.989 66 C HN 0.729 nan 8.230 nan 0.000 0.491 67 G N -1.095 107.666 108.800 -0.065 0.000 2.402 67 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 67 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 67 G C 1.248 176.104 174.900 -0.073 0.000 1.162 67 G CA 0.723 45.730 45.100 -0.155 0.000 0.777 67 G HN 0.500 nan 8.290 nan 0.000 0.539 68 Y N 1.233 121.624 120.300 0.150 0.000 2.373 68 Y HA 0.210 4.760 4.550 0.000 0.000 0.293 68 Y C 3.003 179.052 175.900 0.249 0.000 1.129 68 Y CA 0.037 58.289 58.100 0.254 0.000 1.226 68 Y CB -0.518 38.088 38.460 0.244 0.000 1.000 68 Y HN 0.263 nan 8.280 nan 0.000 0.549 69 A N 0.007 123.006 122.820 0.299 0.000 1.877 69 A HA -0.097 4.222 4.320 -0.000 0.000 0.216 69 A C 2.465 180.159 177.584 0.183 0.000 1.186 69 A CA 1.900 54.062 52.037 0.208 0.000 0.620 69 A CB -1.110 17.978 19.000 0.147 0.000 0.822 69 A HN 0.355 nan 8.150 nan 0.000 0.443 70 A N -1.593 121.333 122.820 0.178 0.000 1.929 70 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 70 A C 2.086 179.818 177.584 0.247 0.000 1.176 70 A CA 1.173 53.308 52.037 0.162 0.000 0.628 70 A CB -0.695 18.381 19.000 0.125 0.000 0.816 70 A HN 0.599 nan 8.150 nan 0.000 0.444 71 F N 1.859 121.883 119.950 0.123 0.000 2.091 71 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 71 F C 2.765 178.681 175.800 0.193 0.000 1.103 71 F CA 1.692 59.791 58.000 0.166 0.000 1.228 71 F CB 0.022 39.175 39.000 0.256 0.000 0.984 71 F HN 0.384 nan 8.300 nan 0.000 0.477 72 S N 0.179 116.023 115.700 0.239 0.000 2.493 72 S HA -0.179 4.291 4.470 -0.000 0.000 0.243 72 S C 1.421 176.033 174.600 0.020 0.000 0.991 72 S CA 1.320 59.595 58.200 0.125 0.000 0.957 72 S CB -0.766 62.533 63.200 0.164 0.000 0.756 72 S HN 0.542 nan 8.310 nan 0.000 0.521 73 L N -0.509 120.735 121.223 0.035 0.000 2.693 73 L HA 0.413 4.753 4.340 -0.000 0.000 0.235 73 L C 0.823 177.714 176.870 0.035 0.000 1.127 73 L CA -0.194 54.652 54.840 0.010 0.000 0.914 73 L CB -0.149 41.915 42.059 0.010 0.000 1.193 73 L HN 0.269 nan 8.230 nan 0.000 0.502 74 M N -0.082 119.543 119.600 0.041 0.000 2.227 74 M HA 0.163 4.643 4.480 -0.000 0.000 0.316 74 M C 0.380 176.685 176.300 0.009 0.000 1.144 74 M CA -0.280 55.046 55.300 0.043 0.000 1.121 74 M CB 0.709 33.370 32.600 0.101 0.000 1.440 74 M HN -0.065 nan 8.290 nan 0.000 0.473 75 E N 1.441 121.638 120.200 -0.005 0.000 2.398 75 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 75 E C 0.572 177.055 176.600 -0.194 0.000 1.046 75 E CA 0.155 56.520 56.400 -0.058 0.000 0.908 75 E CB 0.493 30.166 29.700 -0.046 0.000 0.963 75 E HN 0.668 nan 8.360 nan 0.000 0.431 76 E N 2.367 122.304 120.200 -0.439 0.000 2.136 76 E HA -0.259 4.091 4.350 -0.000 0.000 0.208 76 E C -0.336 175.989 176.600 -0.458 0.000 1.035 76 E CA 1.493 57.316 56.400 -0.962 0.000 0.838 76 E CB 0.194 29.145 29.700 -1.248 0.000 0.748 76 E HN 0.423 nan 8.360 nan 0.000 0.459 77 E N -0.077 119.970 120.200 -0.254 0.000 2.136 77 E HA 0.460 4.810 4.350 -0.000 0.000 0.246 77 E C -1.193 175.383 176.600 -0.039 0.000 1.017 77 E CA -0.254 56.078 56.400 -0.114 0.000 0.883 77 E CB 1.379 31.026 29.700 -0.088 0.000 1.199 77 E HN 0.243 nan 8.360 nan 0.000 0.447 78 A N 1.594 124.427 122.820 0.021 0.000 2.511 78 A HA 0.595 4.915 4.320 -0.000 0.000 0.292 78 A C -0.812 176.915 177.584 0.238 0.000 1.045 78 A CA -0.592 51.499 52.037 0.089 0.000 0.870 78 A CB 0.973 20.011 19.000 0.064 0.000 1.361 78 A HN 0.462 nan 8.150 nan 0.000 0.396 79 A N 1.168 124.101 122.820 0.189 0.000 2.279 79 A HA 0.794 5.114 4.320 -0.000 0.000 0.303 79 A C 0.029 177.682 177.584 0.115 0.000 1.108 79 A CA -0.298 51.851 52.037 0.187 0.000 0.830 79 A CB 1.090 20.126 19.000 0.061 0.000 1.106 79 A HN 2.037 nan 8.150 nan 0.000 0.493 80 V N 1.970 121.851 119.914 -0.054 0.000 2.472 80 V HA 0.707 4.827 4.120 -0.000 0.000 0.290 80 V C -1.102 174.924 176.094 -0.112 0.000 1.037 80 V CA -0.551 61.710 62.300 -0.066 0.000 0.908 80 V CB 1.271 33.005 31.823 -0.150 0.000 0.985 80 V HN 0.968 nan 8.190 nan 0.000 0.454 81 L N 5.352 126.542 121.223 -0.054 0.000 2.436 81 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 81 L C -0.275 176.578 176.870 -0.028 0.000 0.974 81 L CA 0.122 54.931 54.840 -0.052 0.000 0.826 81 L CB 2.169 44.210 42.059 -0.031 0.000 1.291 81 L HN 0.740 nan 8.230 nan 0.000 0.406 82 T N 3.755 118.295 114.554 -0.024 0.000 2.761 82 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 82 T C 1.103 175.806 174.700 0.005 0.000 0.934 82 T CA -0.112 61.998 62.100 0.017 0.000 1.091 82 T CB 0.512 69.424 68.868 0.073 0.000 0.896 82 T HN 0.493 nan 8.240 nan 0.000 0.515 83 V N 4.222 124.141 119.914 0.009 0.000 2.346 83 V HA 0.149 4.269 4.120 -0.000 0.000 0.244 83 V C 0.759 176.829 176.094 -0.040 0.000 1.037 83 V CA 1.608 63.901 62.300 -0.013 0.000 1.029 83 V CB -0.611 31.210 31.823 -0.002 0.000 0.663 83 V HN 1.023 nan 8.190 nan 0.000 0.454 84 E N -0.537 119.649 120.200 -0.023 0.000 2.411 84 E HA 0.509 4.859 4.350 -0.000 0.000 0.279 84 E C -1.052 175.561 176.600 0.022 0.000 1.132 84 E CA -0.913 55.426 56.400 -0.101 0.000 0.876 84 E CB 0.952 30.597 29.700 -0.091 0.000 1.335 84 E HN 0.129 nan 8.360 nan 0.000 0.436 85 F N -1.474 118.469 119.950 -0.013 0.000 2.693 85 F HA 0.808 5.335 4.527 -0.000 0.000 0.309 85 F C -1.565 174.222 175.800 -0.020 0.000 1.129 85 F CA -1.027 56.963 58.000 -0.017 0.000 0.948 85 F CB 1.760 40.750 39.000 -0.016 0.000 1.315 85 F HN 0.604 nan 8.300 nan 0.000 0.447 86 K N 2.178 122.781 120.400 0.338 0.000 2.378 86 K HA 0.783 5.103 4.320 -0.000 0.000 0.252 86 K C -2.294 174.387 176.600 0.135 0.000 0.931 86 K CA -0.769 55.631 56.287 0.189 0.000 0.794 86 K CB 2.621 35.161 32.500 0.066 0.000 1.181 86 K HN 0.896 nan 8.250 nan 0.000 0.425 87 V N 3.829 123.763 119.914 0.032 0.000 2.789 87 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 87 V C -1.479 174.344 176.094 -0.451 0.000 1.073 87 V CA -0.808 61.352 62.300 -0.233 0.000 0.921 87 V CB 2.086 33.721 31.823 -0.315 0.000 1.009 87 V HN 0.859 nan 8.190 nan 0.000 0.426 88 N N 4.822 123.229 118.700 -0.487 0.000 2.372 88 N HA 0.492 5.232 4.740 -0.000 0.000 0.291 88 N C -1.641 173.534 175.510 -0.558 0.000 1.024 88 N CA -0.209 52.592 53.050 -0.416 0.000 0.873 88 N CB 1.824 40.200 38.487 -0.186 0.000 1.206 88 N HN 0.516 nan 8.380 nan 0.000 0.486 89 F N 2.970 122.919 119.950 -0.000 0.000 2.371 89 F HA 0.265 4.792 4.527 -0.000 0.000 0.363 89 F C 1.440 177.222 175.800 -0.029 0.000 1.122 89 F CA -0.706 57.285 58.000 -0.014 0.000 1.129 89 F CB 0.902 39.901 39.000 -0.001 0.000 1.173 89 F HN 0.301 nan 8.300 nan 0.000 0.489 90 L N 1.961 123.226 121.223 0.070 0.000 2.202 90 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 90 L C 0.490 177.366 176.870 0.009 0.000 1.083 90 L CA 0.982 55.830 54.840 0.013 0.000 0.790 90 L CB -0.692 41.343 42.059 -0.041 0.000 0.942 90 L HN 0.490 nan 8.230 nan 0.000 0.452 91 N N -0.877 117.828 118.700 0.009 0.000 2.396 91 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 91 N C -2.683 172.780 175.510 -0.079 0.000 1.218 91 N CA -0.934 52.089 53.050 -0.045 0.000 0.812 91 N CB 2.409 40.854 38.487 -0.070 0.000 1.592 91 N HN -0.158 nan 8.380 nan 0.000 0.480 92 P HA 0.061 nan 4.420 nan 0.000 0.266 92 P C -0.677 176.417 177.300 -0.344 0.000 1.195 92 P CA -0.164 62.687 63.100 -0.415 0.000 0.768 92 P CB 0.402 31.569 31.700 -0.888 0.000 0.838 93 A N 3.318 126.037 122.820 -0.169 0.000 3.037 93 A HA 0.163 4.483 4.320 -0.000 0.000 0.272 93 A C 0.684 178.444 177.584 0.293 0.000 1.723 93 A CA -0.351 51.767 52.037 0.135 0.000 1.413 93 A CB -1.004 18.066 19.000 0.118 0.000 1.112 93 A HN 0.620 nan 8.150 nan 0.000 0.606 94 E N 1.149 121.415 120.200 0.109 0.000 2.187 94 E HA 0.736 5.086 4.350 -0.000 0.000 0.268 94 E C 0.001 176.665 176.600 0.107 0.000 0.896 94 E CA -0.564 55.964 56.400 0.213 0.000 0.766 94 E CB 1.795 31.509 29.700 0.023 0.000 1.142 94 E HN 0.589 nan 8.360 nan 0.000 0.408 95 G N 2.253 111.090 108.800 0.062 0.000 2.321 95 G HA2 0.068 4.028 3.960 -0.000 0.000 0.298 95 G HA3 0.068 4.028 3.960 -0.000 0.000 0.298 95 G C -0.565 174.202 174.900 -0.222 0.000 1.385 95 G CA -0.668 44.306 45.100 -0.211 0.000 0.856 95 G HN 0.409 nan 8.290 nan 0.000 0.584 96 E N -0.307 119.782 120.200 -0.185 0.000 2.400 96 E HA 0.250 4.600 4.350 -0.000 0.000 0.195 96 E C 1.131 177.749 176.600 0.031 0.000 1.012 96 E CA 0.654 57.031 56.400 -0.038 0.000 0.875 96 E CB 0.378 30.062 29.700 -0.026 0.000 0.859 96 E HN 0.427 nan 8.360 nan 0.000 0.498 97 R N -0.719 119.665 120.500 -0.193 0.000 2.799 97 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 97 R C -1.270 174.781 176.300 -0.415 0.000 1.010 97 R CA -0.739 55.304 56.100 -0.095 0.000 0.916 97 R CB 1.479 31.711 30.300 -0.113 0.000 1.228 97 R HN -0.118 nan 8.270 nan 0.000 0.469 98 F N -0.105 120.003 119.950 0.263 0.000 2.613 98 F HA 0.730 5.257 4.527 -0.000 0.000 0.310 98 F C -0.396 175.446 175.800 0.070 0.000 1.085 98 F CA -0.815 57.290 58.000 0.175 0.000 0.945 98 F CB 2.391 41.472 39.000 0.136 0.000 1.298 98 F HN 0.577 nan 8.300 nan 0.000 0.455 99 A N 1.607 124.441 122.820 0.023 0.000 2.435 99 A HA 0.895 5.215 4.320 -0.000 0.000 0.304 99 A C -1.932 175.435 177.584 -0.361 0.000 1.064 99 A CA -0.550 51.512 52.037 0.042 0.000 0.727 99 A CB 0.905 20.076 19.000 0.286 0.000 1.284 99 A HN 0.575 nan 8.150 nan 0.000 0.415 100 F N 1.157 121.288 119.950 0.303 0.000 2.577 100 F HA 0.476 5.003 4.527 -0.000 0.000 0.344 100 F C 0.387 176.314 175.800 0.212 0.000 1.145 100 F CA -0.278 57.866 58.000 0.241 0.000 0.996 100 F CB 2.009 41.117 39.000 0.180 0.000 1.248 100 F HN 0.514 nan 8.300 nan 0.000 0.447 101 R N 2.390 123.089 120.500 0.332 0.000 2.265 101 R HA 0.841 5.181 4.340 -0.000 0.000 0.328 101 R C -0.624 175.796 176.300 0.201 0.000 0.969 101 R CA -0.695 55.557 56.100 0.253 0.000 0.832 101 R CB 1.662 32.109 30.300 0.245 0.000 1.139 101 R HN 0.643 nan 8.270 nan 0.000 0.457 102 A N 2.984 125.907 122.820 0.171 0.000 2.374 102 A HA 0.564 4.884 4.320 -0.000 0.000 0.317 102 A C -0.863 176.785 177.584 0.108 0.000 1.094 102 A CA -0.785 51.330 52.037 0.130 0.000 0.765 102 A CB 1.221 20.298 19.000 0.129 0.000 1.268 102 A HN 0.830 nan 8.150 nan 0.000 0.438 103 E N 0.791 121.041 120.200 0.083 0.000 2.331 103 E HA 0.564 4.913 4.350 -0.000 0.000 0.275 103 E C -1.546 175.088 176.600 0.055 0.000 0.895 103 E CA -0.907 55.533 56.400 0.067 0.000 0.753 103 E CB 1.674 31.408 29.700 0.056 0.000 1.216 103 E HN 0.274 nan 8.360 nan 0.000 0.434 104 V N 2.982 122.925 119.914 0.049 0.000 2.555 104 V HA -0.003 4.117 4.120 -0.000 0.000 0.286 104 V C 0.892 177.005 176.094 0.031 0.000 1.044 104 V CA -0.104 62.221 62.300 0.042 0.000 1.026 104 V CB 1.253 33.099 31.823 0.039 0.000 0.981 104 V HN 0.751 nan 8.190 nan 0.000 0.480 105 V N 3.702 123.634 119.914 0.030 0.000 2.685 105 V HA 0.159 4.279 4.120 -0.000 0.000 0.244 105 V C 0.727 176.833 176.094 0.020 0.000 1.054 105 V CA 1.014 63.328 62.300 0.023 0.000 1.076 105 V CB 0.040 31.876 31.823 0.023 0.000 0.725 105 V HN 0.867 nan 8.190 nan 0.000 0.467 106 K N 1.123 121.536 120.400 0.023 0.000 2.656 106 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 106 K C -3.029 173.585 176.600 0.024 0.000 1.002 106 K CA -1.435 54.864 56.287 0.020 0.000 0.880 106 K CB 2.723 35.234 32.500 0.018 0.000 1.232 106 K HN 0.023 nan 8.250 nan 0.000 0.456 107 P HA 0.595 nan 4.420 nan 0.000 0.297 107 P C -0.469 176.845 177.300 0.024 0.000 1.307 107 P CA -0.250 62.866 63.100 0.027 0.000 0.773 107 P CB 1.496 33.209 31.700 0.022 0.000 1.265 108 G N -1.258 107.558 108.800 0.027 0.000 2.328 108 G HA2 0.070 4.030 3.960 -0.000 0.000 0.299 108 G HA3 0.070 4.030 3.960 -0.000 0.000 0.299 108 G C 0.481 175.396 174.900 0.026 0.000 1.435 108 G CA -0.671 44.443 45.100 0.023 0.000 0.865 108 G HN 0.326 nan 8.290 nan 0.000 0.601 109 R N -0.843 119.669 120.500 0.021 0.000 2.191 109 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 109 R C 2.306 178.620 176.300 0.024 0.000 1.127 109 R CA 2.812 58.924 56.100 0.021 0.000 0.943 109 R CB -0.514 29.795 30.300 0.016 0.000 0.891 109 R HN 0.518 nan 8.270 nan 0.000 0.439 110 T N -0.685 113.882 114.554 0.023 0.000 3.085 110 T HA 0.194 4.544 4.350 -0.000 0.000 0.241 110 T C -0.140 174.576 174.700 0.028 0.000 0.988 110 T CA -0.027 62.087 62.100 0.024 0.000 1.117 110 T CB 0.360 69.238 68.868 0.017 0.000 0.978 110 T HN -0.162 nan 8.240 nan 0.000 0.454 111 L N 1.776 123.014 121.223 0.025 0.000 2.325 111 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 111 L C -0.173 176.716 176.870 0.031 0.000 1.023 111 L CA -0.121 54.736 54.840 0.027 0.000 0.811 111 L CB 1.623 43.695 42.059 0.021 0.000 1.249 111 L HN 0.019 nan 8.230 nan 0.000 0.431 112 T N 1.909 116.485 114.554 0.037 0.000 2.886 112 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 112 T C -0.868 173.856 174.700 0.040 0.000 1.012 112 T CA -0.438 61.686 62.100 0.041 0.000 0.982 112 T CB 1.912 70.812 68.868 0.054 0.000 1.018 112 T HN 0.170 nan 8.240 nan 0.000 0.451 113 V N 2.516 122.452 119.914 0.036 0.000 2.435 113 V HA 0.869 4.989 4.120 -0.000 0.000 0.290 113 V C 0.078 176.195 176.094 0.038 0.000 1.030 113 V CA -0.606 61.716 62.300 0.036 0.000 0.881 113 V CB 1.235 33.075 31.823 0.029 0.000 0.983 113 V HN 1.103 nan 8.190 nan 0.000 0.445 114 A N 3.563 126.408 122.820 0.042 0.000 2.469 114 A HA 1.005 5.325 4.320 -0.000 0.000 0.299 114 A C -0.181 177.424 177.584 0.035 0.000 1.098 114 A CA -0.443 51.619 52.037 0.042 0.000 0.737 114 A CB 2.193 21.223 19.000 0.051 0.000 1.312 114 A HN 0.912 nan 8.150 nan 0.000 0.414 115 T N -1.709 112.865 114.554 0.034 0.000 2.906 115 T HA 0.896 5.245 4.350 -0.000 0.000 0.295 115 T C -0.475 174.244 174.700 0.032 0.000 1.061 115 T CA -0.084 62.029 62.100 0.023 0.000 1.000 115 T CB 1.706 70.585 68.868 0.018 0.000 1.103 115 T HN 2.240 nan 8.240 nan 0.000 0.486 116 A N 1.200 124.029 122.820 0.016 0.000 2.606 116 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 116 A C -0.613 176.972 177.584 0.002 0.000 1.082 116 A CA -0.944 51.119 52.037 0.043 0.000 0.685 116 A CB 1.674 20.712 19.000 0.064 0.000 1.284 116 A HN 0.949 nan 8.150 nan 0.000 0.408 117 T N 0.791 115.355 114.554 0.016 0.000 2.886 117 T HA 0.718 5.067 4.350 -0.000 0.000 0.292 117 T C -0.241 174.328 174.700 -0.218 0.000 1.012 117 T CA 0.180 62.175 62.100 -0.175 0.000 0.982 117 T CB 1.689 70.383 68.868 -0.290 0.000 1.018 117 T HN 1.515 nan 8.240 nan 0.000 0.451 118 A N 2.511 125.126 122.820 -0.341 0.000 2.325 118 A HA 0.867 5.187 4.320 -0.000 0.000 0.333 118 A C -1.588 175.678 177.584 -0.530 0.000 1.155 118 A CA -0.582 51.265 52.037 -0.317 0.000 0.814 118 A CB 0.563 19.529 19.000 -0.056 0.000 1.206 118 A HN 0.791 nan 8.150 nan 0.000 0.482 119 Y N -0.229 119.930 120.300 -0.236 0.000 2.524 119 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 119 Y C 0.322 176.122 175.900 -0.167 0.000 1.005 119 Y CA -0.510 57.466 58.100 -0.206 0.000 1.025 119 Y CB 2.314 40.599 38.460 -0.291 0.000 1.275 119 Y HN 0.880 nan 8.280 nan 0.000 0.460 120 A N 2.285 125.054 122.820 -0.085 0.000 2.350 120 A HA 0.840 5.159 4.320 -0.000 0.000 0.324 120 A C -1.782 175.554 177.584 -0.414 0.000 1.118 120 A CA -0.566 51.316 52.037 -0.258 0.000 0.783 120 A CB 0.416 19.355 19.000 -0.103 0.000 1.236 120 A HN 0.553 nan 8.150 nan 0.000 0.457 121 F N 1.819 121.555 119.950 -0.357 0.000 2.426 121 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 121 F C 1.371 177.036 175.800 -0.224 0.000 1.124 121 F CA -0.409 57.457 58.000 -0.223 0.000 1.008 121 F CB 1.920 40.806 39.000 -0.190 0.000 1.139 121 F HN 0.712 nan 8.300 nan 0.000 0.452 122 R N 1.181 121.662 120.500 -0.031 0.000 2.040 122 R HA 0.109 4.448 4.340 -0.000 0.000 0.209 122 R C -0.062 176.230 176.300 -0.014 0.000 1.281 122 R CA 0.548 56.621 56.100 -0.045 0.000 1.064 122 R CB 0.175 30.439 30.300 -0.060 0.000 0.950 122 R HN 0.547 nan 8.270 nan 0.000 0.462 123 D N -0.059 120.339 120.400 -0.004 0.000 2.738 123 D HA 0.194 4.834 4.640 -0.000 0.000 0.246 123 D C 0.565 176.880 176.300 0.025 0.000 1.270 123 D CA 0.275 54.277 54.000 0.003 0.000 0.833 123 D CB 1.054 41.851 40.800 -0.006 0.000 1.040 123 D HN 0.549 nan 8.370 nan 0.000 0.487 124 G N 1.479 110.318 108.800 0.065 0.000 2.176 124 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.253 124 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.253 124 G C 0.104 175.099 174.900 0.158 0.000 0.979 124 G CA -0.271 44.898 45.100 0.114 0.000 0.641 124 G HN 0.391 nan 8.290 nan 0.000 0.530 125 E N 0.921 121.160 120.200 0.064 0.000 2.229 125 E HA 0.403 4.753 4.350 -0.000 0.000 0.283 125 E C 0.197 176.692 176.600 -0.175 0.000 1.030 125 E CA -0.391 55.994 56.400 -0.024 0.000 0.836 125 E CB 1.106 30.779 29.700 -0.045 0.000 1.068 125 E HN 0.469 nan 8.360 nan 0.000 0.401 126 E N 3.950 123.963 120.200 -0.311 0.000 2.331 126 E HA 0.197 4.546 4.350 -0.000 0.000 0.272 126 E C -0.689 175.711 176.600 -0.333 0.000 1.036 126 E CA -0.290 55.713 56.400 -0.661 0.000 0.864 126 E CB 0.696 29.977 29.700 -0.698 0.000 1.035 126 E HN 0.367 nan 8.360 nan 0.000 0.408 127 R N 2.106 122.437 120.500 -0.282 0.000 2.548 127 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 127 R C -1.216 175.073 176.300 -0.018 0.000 1.061 127 R CA -0.781 55.257 56.100 -0.103 0.000 0.915 127 R CB 2.039 32.269 30.300 -0.117 0.000 1.210 127 R HN 0.578 nan 8.270 nan 0.000 0.442 128 A N 3.390 126.211 122.820 0.002 0.000 2.450 128 A HA 0.298 4.618 4.320 -0.000 0.000 0.255 128 A C 1.084 178.555 177.584 -0.188 0.000 1.096 128 A CA -0.239 51.644 52.037 -0.256 0.000 0.778 128 A CB -0.171 18.658 19.000 -0.286 0.000 1.031 128 A HN 0.910 nan 8.150 nan 0.000 0.494 129 I N -1.056 119.393 120.570 -0.203 0.000 4.312 129 I HA 0.626 4.796 4.170 -0.000 0.000 0.324 129 I C 0.599 176.705 176.117 -0.018 0.000 1.298 129 I CA 0.419 61.682 61.300 -0.062 0.000 1.231 129 I CB 0.318 38.337 38.000 0.033 0.000 1.152 129 I HN 0.580 nan 8.210 nan 0.000 0.421 130 A N 0.481 123.238 122.820 -0.105 0.000 2.589 130 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 130 A C -0.792 176.677 177.584 -0.192 0.000 1.062 130 A CA -0.312 51.657 52.037 -0.114 0.000 0.686 130 A CB 1.620 20.623 19.000 0.004 0.000 1.282 130 A HN 0.074 nan 8.150 nan 0.000 0.404 131 T N 1.568 115.995 114.554 -0.211 0.000 2.876 131 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 131 T C -0.720 173.881 174.700 -0.165 0.000 1.014 131 T CA -0.374 61.625 62.100 -0.167 0.000 0.986 131 T CB 0.745 69.534 68.868 -0.133 0.000 1.021 131 T HN 0.934 nan 8.240 nan 0.000 0.458 132 M N 3.238 122.769 119.600 -0.115 0.000 2.518 132 M HA 0.594 5.074 4.480 -0.000 0.000 0.300 132 M C -1.509 174.766 176.300 -0.042 0.000 1.175 132 M CA -0.385 54.854 55.300 -0.102 0.000 0.890 132 M CB 2.374 34.874 32.600 -0.166 0.000 1.710 132 M HN 0.587 nan 8.290 nan 0.000 0.453 133 T N 2.987 117.541 114.554 0.000 0.000 2.840 133 T HA 0.811 5.161 4.350 -0.000 0.000 0.287 133 T C -1.222 173.526 174.700 0.079 0.000 0.991 133 T CA -0.555 61.562 62.100 0.028 0.000 0.964 133 T CB 1.440 70.322 68.868 0.024 0.000 0.954 133 T HN 0.724 nan 8.240 nan 0.000 0.438 134 A N 2.616 125.483 122.820 0.078 0.000 2.413 134 A HA 0.859 5.179 4.320 -0.000 0.000 0.307 134 A C -0.245 177.390 177.584 0.085 0.000 1.087 134 A CA -0.800 51.314 52.037 0.128 0.000 0.750 134 A CB 1.443 20.523 19.000 0.133 0.000 1.296 134 A HN 0.630 nan 8.150 nan 0.000 0.423 135 T N 2.237 116.841 114.554 0.084 0.000 2.779 135 T HA 0.605 4.954 4.350 -0.000 0.000 0.280 135 T C -0.455 174.274 174.700 0.049 0.000 0.987 135 T CA -0.076 62.055 62.100 0.052 0.000 0.966 135 T CB 0.356 69.245 68.868 0.035 0.000 0.933 135 T HN 0.452 nan 8.240 nan 0.000 0.442 136 L N 2.994 124.242 121.223 0.042 0.000 2.333 136 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 136 L C -0.361 176.528 176.870 0.033 0.000 1.010 136 L CA -1.025 53.837 54.840 0.035 0.000 0.818 136 L CB 2.204 44.287 42.059 0.040 0.000 1.306 136 L HN 0.482 nan 8.230 nan 0.000 0.430 137 M N 1.590 121.206 119.600 0.026 0.000 2.465 137 M HA 0.713 5.193 4.480 -0.000 0.000 0.316 137 M C -1.086 175.237 176.300 0.039 0.000 1.121 137 M CA -0.491 54.826 55.300 0.028 0.000 0.934 137 M CB 2.215 34.824 32.600 0.015 0.000 1.692 137 M HN 0.678 nan 8.290 nan 0.000 0.444 138 A N 5.495 128.345 122.820 0.049 0.000 2.252 138 A HA 0.592 4.912 4.320 -0.000 0.000 0.309 138 A C -1.031 176.582 177.584 0.048 0.000 1.285 138 A CA -0.639 51.439 52.037 0.068 0.000 0.900 138 A CB 0.009 19.054 19.000 0.075 0.000 1.157 138 A HN 0.896 nan 8.150 nan 0.000 0.536 139 L N 5.315 126.567 121.223 0.048 0.000 2.282 139 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 139 L C 0.121 177.013 176.870 0.037 0.000 1.075 139 L CA -0.623 54.236 54.840 0.031 0.000 0.839 139 L CB 0.437 42.508 42.059 0.020 0.000 1.219 139 L HN 0.622 nan 8.230 nan 0.000 0.434 140 I N 1.235 121.821 120.570 0.026 0.000 2.471 140 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 140 I C 0.486 176.610 176.117 0.013 0.000 1.123 140 I CA 0.386 61.698 61.300 0.019 0.000 1.336 140 I CB -0.616 37.390 38.000 0.011 0.000 1.430 140 I HN 0.640 nan 8.210 nan 0.000 0.533 141 G N 0.000 108.808 108.800 0.014 0.000 5.446 141 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 141 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 141 G CA 0.000 45.106 45.100 0.009 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925