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 3oxq_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.022 176.000 0.037 0.000 1.003 3 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 4 L N 2.255 123.502 121.223 0.040 0.000 2.313 4 L HA 0.585 4.923 4.340 -0.004 0.000 0.283 4 L C -0.354 176.538 176.870 0.037 0.000 1.013 4 L CA -0.622 54.251 54.840 0.055 0.000 0.816 4 L CB 2.028 44.132 42.059 0.076 0.000 1.236 4 L HN 0.921 nan 8.230 nan 0.000 0.419 5 T N -1.502 113.067 114.554 0.024 0.000 2.928 5 T HA 0.229 4.577 4.350 -0.004 0.000 0.284 5 T C 0.862 175.572 174.700 0.018 0.000 1.008 5 T CA -0.725 61.382 62.100 0.012 0.000 1.057 5 T CB 1.864 70.728 68.868 -0.006 0.000 1.018 5 T HN 0.558 nan 8.240 nan 0.000 0.493 6 E N 0.220 120.432 120.200 0.019 0.000 2.187 6 E HA -0.210 4.138 4.350 -0.004 0.000 0.199 6 E C 1.929 178.537 176.600 0.014 0.000 1.004 6 E CA 1.613 58.029 56.400 0.026 0.000 0.813 6 E CB -0.003 29.707 29.700 0.018 0.000 0.736 6 E HN 0.848 nan 8.360 nan 0.000 0.468 7 E N 0.192 120.386 120.200 -0.009 0.000 2.028 7 E HA -0.228 4.120 4.350 -0.004 0.000 0.190 7 E C 1.960 178.512 176.600 -0.079 0.000 0.984 7 E CA 1.078 57.458 56.400 -0.034 0.000 0.800 7 E CB 0.014 29.692 29.700 -0.036 0.000 0.758 7 E HN 0.352 nan 8.360 nan 0.000 0.448 8 Q N 0.313 120.044 119.800 -0.115 0.000 2.096 8 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 8 Q C 2.377 178.237 176.000 -0.234 0.000 0.982 8 Q CA 1.592 57.225 55.803 -0.283 0.000 0.850 8 Q CB -0.170 28.412 28.738 -0.260 0.000 0.901 8 Q HN 0.377 nan 8.270 nan 0.000 0.422 9 I N 0.705 121.296 120.570 0.035 0.000 2.151 9 I HA -0.343 3.825 4.170 -0.004 0.000 0.243 9 I C 2.423 178.670 176.117 0.216 0.000 1.080 9 I CA 1.251 62.695 61.300 0.240 0.000 1.339 9 I CB -0.460 37.680 38.000 0.232 0.000 1.039 9 I HN 0.187 nan 8.210 nan 0.000 0.409 10 A N 0.284 123.149 122.820 0.074 0.000 1.933 10 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 10 A C 2.203 179.809 177.584 0.037 0.000 1.175 10 A CA 1.746 53.804 52.037 0.035 0.000 0.628 10 A CB -0.581 18.420 19.000 0.002 0.000 0.814 10 A HN 0.486 nan 8.150 nan 0.000 0.444 11 E N -1.008 119.175 120.200 -0.028 0.000 2.106 11 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 11 E C 1.594 178.278 176.600 0.140 0.000 0.984 11 E CA 1.160 57.540 56.400 -0.033 0.000 0.806 11 E CB -0.288 29.304 29.700 -0.180 0.000 0.750 11 E HN 0.641 nan 8.360 nan 0.000 0.458 12 F N 1.381 121.487 119.950 0.259 0.000 2.216 12 F HA -0.089 4.435 4.527 -0.004 0.000 0.300 12 F C 2.267 178.388 175.800 0.535 0.000 1.085 12 F CA 0.920 59.182 58.000 0.436 0.000 1.326 12 F CB -0.436 38.813 39.000 0.416 0.000 1.027 12 F HN -0.111 nan 8.300 nan 0.000 0.497 13 K N 0.378 121.039 120.400 0.434 0.000 2.097 13 K HA -0.146 4.172 4.320 -0.004 0.000 0.205 13 K C 2.059 178.741 176.600 0.137 0.000 1.050 13 K CA 1.123 57.440 56.287 0.050 0.000 0.938 13 K CB -0.096 32.218 32.500 -0.311 0.000 0.718 13 K HN 0.141 nan 8.250 nan 0.000 0.442 14 E N -0.154 120.134 120.200 0.146 0.000 2.097 14 E HA -0.235 4.113 4.350 -0.004 0.000 0.196 14 E C 1.865 178.572 176.600 0.179 0.000 1.000 14 E CA 1.326 57.798 56.400 0.119 0.000 0.804 14 E CB -0.108 29.648 29.700 0.093 0.000 0.740 14 E HN 0.446 nan 8.360 nan 0.000 0.454 15 A N 0.566 123.583 122.820 0.330 0.000 1.930 15 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 15 A C 1.928 179.707 177.584 0.325 0.000 1.175 15 A CA 0.919 53.213 52.037 0.429 0.000 0.627 15 A CB -0.676 18.744 19.000 0.701 0.000 0.815 15 A HN 0.334 nan 8.150 nan 0.000 0.443 16 F N 1.257 121.160 119.950 -0.079 0.000 2.102 16 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 16 F C 2.586 178.297 175.800 -0.148 0.000 1.105 16 F CA 1.886 59.596 58.000 -0.484 0.000 1.239 16 F CB -0.409 38.362 39.000 -0.382 0.000 0.991 16 F HN 0.196 nan 8.300 nan 0.000 0.474 17 S N 0.684 116.388 115.700 0.006 0.000 2.374 17 S HA -0.232 4.236 4.470 -0.004 0.000 0.227 17 S C 1.925 176.427 174.600 -0.162 0.000 1.037 17 S CA 1.476 59.625 58.200 -0.085 0.000 1.024 17 S CB -0.799 62.393 63.200 -0.014 0.000 0.861 17 S HN 0.448 nan 8.310 nan 0.000 0.456 18 L N 0.637 121.772 121.223 -0.147 0.000 2.079 18 L HA -0.043 4.295 4.340 -0.004 0.000 0.210 18 L C 1.627 178.259 176.870 -0.397 0.000 1.081 18 L CA 1.847 56.523 54.840 -0.272 0.000 0.752 18 L CB -0.582 41.274 42.059 -0.338 0.000 0.896 18 L HN 0.260 nan 8.230 nan 0.000 0.433 19 F N -1.054 118.734 119.950 -0.270 0.000 2.569 19 F HA 0.086 4.612 4.527 -0.003 0.000 0.295 19 F C 0.954 176.538 175.800 -0.361 0.000 1.115 19 F CA 0.276 58.104 58.000 -0.286 0.000 1.450 19 F CB -0.274 38.542 39.000 -0.305 0.000 1.107 19 F HN 0.079 nan 8.300 nan 0.000 0.563 20 D N 0.587 120.786 120.400 -0.335 0.000 2.494 20 D HA 0.079 4.717 4.640 -0.004 0.000 0.217 20 D C 1.170 177.361 176.300 -0.182 0.000 1.153 20 D CA 0.114 53.911 54.000 -0.337 0.000 0.954 20 D CB 0.364 40.837 40.800 -0.546 0.000 1.034 20 D HN -0.205 nan 8.370 nan 0.000 0.518 21 K N 1.719 122.042 120.400 -0.129 0.000 2.057 21 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 21 K C 1.161 177.717 176.600 -0.072 0.000 1.050 21 K CA 1.016 57.244 56.287 -0.098 0.000 0.935 21 K CB -0.114 32.338 32.500 -0.080 0.000 0.715 21 K HN 0.544 nan 8.250 nan 0.000 0.439 22 D N -1.109 119.255 120.400 -0.059 0.000 2.340 22 D HA 0.043 4.681 4.640 -0.004 0.000 0.220 22 D C 1.067 177.350 176.300 -0.029 0.000 1.039 22 D CA 0.782 54.759 54.000 -0.038 0.000 0.866 22 D CB -0.055 40.729 40.800 -0.026 0.000 0.913 22 D HN 0.223 nan 8.370 nan 0.000 0.523 23 G N 1.800 110.577 108.800 -0.039 0.000 2.162 23 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.260 23 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.260 23 G C 0.626 175.537 174.900 0.018 0.000 0.976 23 G CA 0.613 45.705 45.100 -0.014 0.000 0.655 23 G HN 0.568 nan 8.290 nan 0.000 0.533 24 D N 0.017 120.428 120.400 0.018 0.000 2.352 24 D HA 0.347 4.985 4.640 -0.004 0.000 0.232 24 D C 1.861 178.211 176.300 0.084 0.000 1.055 24 D CA 0.876 54.900 54.000 0.039 0.000 0.891 24 D CB -0.697 40.118 40.800 0.026 0.000 0.897 24 D HN 1.621 nan 8.370 nan 0.000 0.529 25 G N -0.395 108.490 108.800 0.141 0.000 2.176 25 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.253 25 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.253 25 G C 0.394 175.528 174.900 0.389 0.000 0.979 25 G CA 0.616 45.878 45.100 0.271 0.000 0.641 25 G HN 0.943 nan 8.290 nan 0.000 0.530 26 T N -1.430 113.262 114.554 0.230 0.000 2.907 26 T HA 0.761 5.109 4.350 -0.004 0.000 0.292 26 T C -0.312 174.407 174.700 0.030 0.000 1.043 26 T CA -0.891 61.339 62.100 0.217 0.000 1.003 26 T CB 2.444 71.388 68.868 0.126 0.000 1.084 26 T HN 0.599 nan 8.240 nan 0.000 0.483 27 I N 3.147 123.726 120.570 0.015 0.000 2.354 27 I HA 0.398 4.566 4.170 -0.004 0.000 0.292 27 I C 0.965 177.080 176.117 -0.004 0.000 0.989 27 I CA -0.785 60.469 61.300 -0.076 0.000 1.188 27 I CB 1.972 39.886 38.000 -0.143 0.000 1.342 27 I HN 0.935 nan 8.210 nan 0.000 0.457 28 T N -0.190 114.359 114.554 -0.008 0.000 2.897 28 T HA 0.217 4.565 4.350 -0.004 0.000 0.278 28 T C 1.289 175.994 174.700 0.010 0.000 0.981 28 T CA -0.147 61.957 62.100 0.007 0.000 0.973 28 T CB 1.458 70.329 68.868 0.005 0.000 1.092 28 T HN 0.725 nan 8.240 nan 0.000 0.543 29 T N -1.836 112.725 114.554 0.012 0.000 2.821 29 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 29 T C 2.001 176.710 174.700 0.017 0.000 1.046 29 T CA 1.103 63.211 62.100 0.014 0.000 1.139 29 T CB -0.591 68.284 68.868 0.012 0.000 0.871 29 T HN 0.420 nan 8.240 nan 0.000 0.454 30 K N 1.222 121.629 120.400 0.011 0.000 2.015 30 K HA -0.171 4.147 4.320 -0.004 0.000 0.216 30 K C 2.476 179.083 176.600 0.012 0.000 1.052 30 K CA 2.148 58.440 56.287 0.009 0.000 0.937 30 K CB -0.943 31.558 32.500 0.003 0.000 0.719 30 K HN 0.806 nan 8.250 nan 0.000 0.446 31 E N -0.283 119.923 120.200 0.010 0.000 2.077 31 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 31 E C 2.092 178.726 176.600 0.057 0.000 0.989 31 E CA 1.391 57.798 56.400 0.012 0.000 0.800 31 E CB -0.230 29.465 29.700 -0.008 0.000 0.746 31 E HN 0.202 nan 8.360 nan 0.000 0.452 32 L N 0.691 121.962 121.223 0.080 0.000 2.083 32 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 32 L C 2.106 179.043 176.870 0.111 0.000 1.083 32 L CA 2.111 57.040 54.840 0.150 0.000 0.752 32 L CB -0.810 41.298 42.059 0.082 0.000 0.899 32 L HN 0.094 nan 8.230 nan 0.000 0.433 33 G N -1.643 107.191 108.800 0.058 0.000 2.421 33 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.216 33 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.216 33 G C 1.567 176.482 174.900 0.026 0.000 1.171 33 G CA 1.360 46.483 45.100 0.039 0.000 0.775 33 G HN 0.517 nan 8.290 nan 0.000 0.543 34 T N -0.691 113.870 114.554 0.013 0.000 2.833 34 T HA -0.084 4.264 4.350 -0.004 0.000 0.269 34 T C 2.293 176.975 174.700 -0.029 0.000 1.054 34 T CA 1.736 63.830 62.100 -0.011 0.000 1.135 34 T CB -0.332 68.522 68.868 -0.024 0.000 0.869 34 T HN 0.018 nan 8.240 nan 0.000 0.466 35 V N 1.319 121.216 119.914 -0.027 0.000 2.379 35 V HA -0.070 4.048 4.120 -0.004 0.000 0.245 35 V C 2.868 178.942 176.094 -0.034 0.000 1.044 35 V CA 1.563 63.810 62.300 -0.088 0.000 1.036 35 V CB -0.595 31.113 31.823 -0.191 0.000 0.664 35 V HN 0.402 nan 8.190 nan 0.000 0.453 36 M N -0.236 119.390 119.600 0.043 0.000 2.067 36 M HA -0.146 4.332 4.480 -0.004 0.000 0.260 36 M C 2.299 178.608 176.300 0.015 0.000 1.069 36 M CA 1.699 57.027 55.300 0.047 0.000 1.117 36 M CB -1.387 31.253 32.600 0.066 0.000 1.334 36 M HN 0.241 nan 8.290 nan 0.000 0.407 37 R N 0.046 120.553 120.500 0.012 0.000 2.139 37 R HA -0.146 4.192 4.340 -0.004 0.000 0.243 37 R C 2.224 178.526 176.300 0.004 0.000 1.145 37 R CA 1.873 57.978 56.100 0.009 0.000 0.976 37 R CB -0.579 29.726 30.300 0.008 0.000 0.866 37 R HN 0.548 nan 8.270 nan 0.000 0.449 38 S N -0.103 115.583 115.700 -0.024 0.000 2.562 38 S HA 0.060 4.528 4.470 -0.004 0.000 0.221 38 S C 1.567 176.128 174.600 -0.065 0.000 0.975 38 S CA 0.321 58.493 58.200 -0.047 0.000 0.918 38 S CB 0.141 63.280 63.200 -0.102 0.000 0.772 38 S HN 0.241 nan 8.310 nan 0.000 0.531 39 L N 0.505 121.699 121.223 -0.047 0.000 2.667 39 L HA 0.419 4.756 4.340 -0.004 0.000 0.232 39 L C 1.836 178.701 176.870 -0.008 0.000 1.138 39 L CA 0.375 55.184 54.840 -0.052 0.000 0.921 39 L CB -0.058 41.962 42.059 -0.064 0.000 1.180 39 L HN 0.609 nan 8.230 nan 0.000 0.487 40 G N -0.713 108.099 108.800 0.019 0.000 2.349 40 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.213 40 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.213 40 G C 0.310 175.219 174.900 0.016 0.000 1.044 40 G CA -0.458 44.657 45.100 0.025 0.000 0.633 40 G HN 0.321 nan 8.290 nan 0.000 0.506 41 Q N 0.342 120.150 119.800 0.014 0.000 2.454 41 Q HA 0.582 4.920 4.340 -0.004 0.000 0.247 41 Q C 0.173 176.184 176.000 0.017 0.000 1.028 41 Q CA 0.476 56.289 55.803 0.016 0.000 0.910 41 Q CB 0.662 29.412 28.738 0.021 0.000 1.276 41 Q HN 0.441 nan 8.270 nan 0.000 0.489 42 N N 1.231 119.941 118.700 0.016 0.000 2.762 42 N HA 0.317 5.055 4.740 -0.004 0.000 0.252 42 N C -2.618 172.901 175.510 0.015 0.000 1.269 42 N CA -1.338 51.721 53.050 0.015 0.000 0.799 42 N CB 0.636 39.131 38.487 0.012 0.000 1.173 42 N HN 0.322 nan 8.380 nan 0.000 0.516 43 P HA 0.218 nan 4.420 nan 0.000 0.274 43 P C -0.471 176.838 177.300 0.014 0.000 1.231 43 P CA -0.261 62.849 63.100 0.017 0.000 0.790 43 P CB 0.705 32.419 31.700 0.023 0.000 0.951 44 T N -2.300 112.261 114.554 0.012 0.000 2.913 44 T HA 0.032 4.380 4.350 -0.004 0.000 0.297 44 T C 1.160 175.866 174.700 0.010 0.000 1.029 44 T CA -0.564 61.541 62.100 0.009 0.000 1.104 44 T CB 1.019 69.891 68.868 0.008 0.000 0.964 44 T HN 0.389 nan 8.240 nan 0.000 0.532 45 E N 1.062 121.267 120.200 0.008 0.000 2.284 45 E HA -0.199 4.149 4.350 -0.004 0.000 0.200 45 E C 2.169 178.774 176.600 0.007 0.000 1.008 45 E CA 1.438 57.843 56.400 0.008 0.000 0.829 45 E CB -0.859 28.845 29.700 0.007 0.000 0.744 45 E HN 0.813 nan 8.360 nan 0.000 0.491 46 A N -0.326 122.498 122.820 0.006 0.000 1.956 46 A HA 0.195 4.513 4.320 -0.004 0.000 0.212 46 A C 2.290 179.877 177.584 0.005 0.000 1.188 46 A CA 1.321 53.361 52.037 0.005 0.000 0.675 46 A CB -0.684 18.319 19.000 0.004 0.000 0.845 46 A HN 0.551 nan 8.150 nan 0.000 0.455 47 E N 0.406 120.610 120.200 0.006 0.000 2.153 47 E HA -0.065 4.283 4.350 -0.004 0.000 0.194 47 E C 1.882 178.486 176.600 0.007 0.000 0.988 47 E CA 1.317 57.720 56.400 0.006 0.000 0.811 47 E CB -0.917 28.788 29.700 0.008 0.000 0.746 47 E HN 0.614 nan 8.360 nan 0.000 0.466 48 L N -0.582 120.647 121.223 0.010 0.000 2.046 48 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 48 L C 3.017 179.892 176.870 0.007 0.000 1.077 48 L CA 1.792 56.639 54.840 0.011 0.000 0.747 48 L CB -0.176 41.892 42.059 0.015 0.000 0.896 48 L HN 0.342 nan 8.230 nan 0.000 0.432 49 Q N 0.162 119.965 119.800 0.006 0.000 2.079 49 Q HA -0.198 4.139 4.340 -0.004 0.000 0.200 49 Q C 1.746 177.747 176.000 0.002 0.000 0.974 49 Q CA 1.690 57.495 55.803 0.004 0.000 0.840 49 Q CB -0.120 28.621 28.738 0.004 0.000 0.898 49 Q HN 0.374 nan 8.270 nan 0.000 0.430 50 D N -0.566 119.834 120.400 0.000 0.000 2.117 50 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 50 D C 1.823 178.119 176.300 -0.007 0.000 0.987 50 D CA 1.303 55.301 54.000 -0.003 0.000 0.829 50 D CB -0.168 40.631 40.800 -0.003 0.000 0.961 50 D HN 0.360 nan 8.370 nan 0.000 0.460 51 M N 0.011 119.608 119.600 -0.006 0.000 2.059 51 M HA -0.163 4.315 4.480 -0.004 0.000 0.259 51 M C 2.039 178.331 176.300 -0.014 0.000 1.072 51 M CA 0.993 56.285 55.300 -0.014 0.000 1.117 51 M CB -0.137 32.455 32.600 -0.013 0.000 1.320 51 M HN -0.014 nan 8.290 nan 0.000 0.408 52 I N 1.011 121.577 120.570 -0.006 0.000 2.113 52 I HA -0.332 3.835 4.170 -0.004 0.000 0.242 52 I C 2.013 178.130 176.117 0.000 0.000 1.064 52 I CA 1.747 63.048 61.300 0.002 0.000 1.320 52 I CB -1.965 36.040 38.000 0.009 0.000 1.028 52 I HN 0.354 nan 8.210 nan 0.000 0.406 53 N N 0.604 119.303 118.700 -0.002 0.000 2.205 53 N HA -0.227 4.511 4.740 -0.004 0.000 0.186 53 N C 1.835 177.339 175.510 -0.011 0.000 1.015 53 N CA 1.126 54.173 53.050 -0.004 0.000 0.862 53 N CB -0.322 38.163 38.487 -0.004 0.000 0.986 53 N HN 0.548 nan 8.380 nan 0.000 0.429 54 E N -0.035 120.155 120.200 -0.017 0.000 2.274 54 E HA -0.022 4.326 4.350 -0.004 0.000 0.194 54 E C 1.084 177.663 176.600 -0.035 0.000 0.996 54 E CA 0.532 56.916 56.400 -0.027 0.000 0.840 54 E CB 0.322 30.003 29.700 -0.032 0.000 0.772 54 E HN 0.055 nan 8.360 nan 0.000 0.491 55 V N 0.429 120.326 119.914 -0.029 0.000 3.523 55 V HA -0.014 4.104 4.120 -0.004 0.000 0.255 55 V C 0.471 176.559 176.094 -0.011 0.000 1.226 55 V CA 0.404 62.684 62.300 -0.033 0.000 1.092 55 V CB 0.447 32.257 31.823 -0.021 0.000 0.817 55 V HN 0.173 nan 8.190 nan 0.000 0.458 56 D N 1.473 121.873 120.400 0.000 0.000 2.441 56 D HA 0.232 4.870 4.640 -0.004 0.000 0.243 56 D C 1.243 177.541 176.300 -0.003 0.000 1.257 56 D CA 0.590 54.596 54.000 0.009 0.000 1.027 56 D CB 1.120 41.928 40.800 0.013 0.000 1.084 56 D HN 0.257 nan 8.370 nan 0.000 0.514 57 A N 3.666 126.480 122.820 -0.010 0.000 2.015 57 A HA -0.152 4.166 4.320 -0.004 0.000 0.219 57 A C 1.603 179.181 177.584 -0.010 0.000 1.163 57 A CA 1.331 53.358 52.037 -0.017 0.000 0.646 57 A CB -0.050 18.933 19.000 -0.028 0.000 0.806 57 A HN 0.590 nan 8.150 nan 0.000 0.448 58 D N -2.818 117.581 120.400 -0.002 0.000 2.369 58 D HA 0.267 4.904 4.640 -0.004 0.000 0.211 58 D C 1.133 177.435 176.300 0.003 0.000 1.077 58 D CA 0.832 54.833 54.000 0.000 0.000 0.842 58 D CB -0.494 40.308 40.800 0.003 0.000 0.947 58 D HN 0.726 nan 8.370 nan 0.000 0.509 59 G N 1.884 110.687 108.800 0.004 0.000 2.143 59 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.249 59 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.249 59 G C 0.796 175.701 174.900 0.009 0.000 0.981 59 G CA 0.475 45.578 45.100 0.005 0.000 0.665 59 G HN 0.557 nan 8.290 nan 0.000 0.528 60 N N 0.538 119.246 118.700 0.014 0.000 2.398 60 N HA 0.342 5.079 4.740 -0.004 0.000 0.188 60 N C 1.671 177.192 175.510 0.019 0.000 1.122 60 N CA 1.069 54.130 53.050 0.017 0.000 0.866 60 N CB -0.249 38.251 38.487 0.021 0.000 0.970 60 N HN 1.674 nan 8.380 nan 0.000 0.462 61 G N -0.702 108.109 108.800 0.019 0.000 2.157 61 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.239 61 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.239 61 G C -0.002 174.912 174.900 0.024 0.000 0.982 61 G CA 0.593 45.704 45.100 0.018 0.000 0.650 61 G HN 0.916 nan 8.290 nan 0.000 0.527 62 T N -1.994 112.581 114.554 0.035 0.000 2.864 62 T HA 0.727 5.075 4.350 -0.004 0.000 0.299 62 T C -0.386 174.358 174.700 0.072 0.000 1.166 62 T CA -0.882 61.247 62.100 0.048 0.000 1.007 62 T CB 2.323 71.221 68.868 0.051 0.000 1.219 62 T HN 0.586 nan 8.240 nan 0.000 0.506 63 I N 2.906 123.537 120.570 0.102 0.000 2.304 63 I HA 0.348 4.516 4.170 -0.004 0.000 0.291 63 I C -0.045 176.242 176.117 0.284 0.000 1.018 63 I CA -0.634 60.767 61.300 0.168 0.000 1.260 63 I CB 0.908 39.027 38.000 0.198 0.000 1.390 63 I HN 0.804 nan 8.210 nan 0.000 0.475 64 D N 4.785 125.320 120.400 0.224 0.000 2.466 64 D HA 0.075 4.712 4.640 -0.004 0.000 0.262 64 D C 0.757 177.111 176.300 0.089 0.000 1.177 64 D CA -0.495 53.642 54.000 0.229 0.000 1.035 64 D CB 0.638 41.506 40.800 0.113 0.000 1.105 64 D HN 0.379 nan 8.370 nan 0.000 0.551 65 F N 0.252 119.948 119.950 -0.424 0.000 2.146 65 F HA 0.112 4.637 4.527 -0.004 0.000 0.298 65 F C -1.157 174.522 175.800 -0.201 0.000 1.096 65 F CA 0.322 57.914 58.000 -0.681 0.000 1.275 65 F CB -1.284 37.172 39.000 -0.907 0.000 1.008 65 F HN 0.250 nan 8.300 nan 0.000 0.480 66 P HA -0.185 nan 4.420 nan 0.000 0.216 66 P C 1.309 178.439 177.300 -0.282 0.000 1.150 66 P CA 2.135 65.023 63.100 -0.354 0.000 0.837 66 P CB -0.065 31.546 31.700 -0.148 0.000 0.786 67 E N -1.694 118.420 120.200 -0.143 0.000 2.047 67 E HA -0.181 4.167 4.350 -0.004 0.000 0.191 67 E C 1.842 178.394 176.600 -0.080 0.000 0.987 67 E CA 0.857 57.211 56.400 -0.076 0.000 0.799 67 E CB -0.659 29.044 29.700 0.005 0.000 0.752 67 E HN 0.187 nan 8.360 nan 0.000 0.449 68 F N 1.359 121.198 119.950 -0.184 0.000 2.095 68 F HA -0.220 4.304 4.527 -0.004 0.000 0.298 68 F C 2.131 177.741 175.800 -0.317 0.000 1.104 68 F CA 1.022 58.934 58.000 -0.145 0.000 1.232 68 F CB -0.185 38.885 39.000 0.116 0.000 0.987 68 F HN -0.001 nan 8.300 nan 0.000 0.475 69 L N 0.229 121.210 121.223 -0.402 0.000 2.012 69 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 69 L C 2.325 178.944 176.870 -0.419 0.000 1.073 69 L CA 2.584 57.105 54.840 -0.530 0.000 0.748 69 L CB -1.342 40.251 42.059 -0.777 0.000 0.891 69 L HN 0.207 nan 8.230 nan 0.000 0.431 70 T N -0.194 114.166 114.554 -0.323 0.000 2.684 70 T HA -0.274 4.074 4.350 -0.004 0.000 0.267 70 T C 1.894 176.431 174.700 -0.271 0.000 1.036 70 T CA 1.937 63.894 62.100 -0.240 0.000 1.148 70 T CB -0.339 68.425 68.868 -0.173 0.000 0.863 70 T HN 0.388 nan 8.240 nan 0.000 0.436 71 M N 0.475 119.881 119.600 -0.324 0.000 2.086 71 M HA -0.078 4.400 4.480 -0.004 0.000 0.261 71 M C 2.046 178.073 176.300 -0.455 0.000 1.067 71 M CA 1.766 56.858 55.300 -0.347 0.000 1.116 71 M CB -0.497 31.895 32.600 -0.347 0.000 1.348 71 M HN 0.183 nan 8.290 nan 0.000 0.407 72 M N 0.307 119.478 119.600 -0.716 0.000 2.099 72 M HA -0.090 4.388 4.480 -0.004 0.000 0.262 72 M C 2.460 178.324 176.300 -0.726 0.000 1.067 72 M CA 1.800 56.532 55.300 -0.947 0.000 1.124 72 M CB -1.834 29.754 32.600 -1.687 0.000 1.353 72 M HN 0.427 nan 8.290 nan 0.000 0.410 73 A N 0.214 122.704 122.820 -0.550 0.000 1.908 73 A HA -0.206 4.111 4.320 -0.004 0.000 0.218 73 A C 2.391 179.907 177.584 -0.113 0.000 1.181 73 A CA 2.006 53.941 52.037 -0.170 0.000 0.627 73 A CB -0.777 18.174 19.000 -0.082 0.000 0.818 73 A HN 0.506 nan 8.150 nan 0.000 0.445 74 R N -0.450 119.954 120.500 -0.161 0.000 2.075 74 R HA -0.141 4.197 4.340 -0.004 0.000 0.232 74 R C 2.155 178.400 176.300 -0.092 0.000 1.126 74 R CA 1.856 57.891 56.100 -0.108 0.000 0.963 74 R CB -0.229 30.000 30.300 -0.118 0.000 0.858 74 R HN 0.401 nan 8.270 nan 0.000 0.435 75 K N 0.441 120.761 120.400 -0.133 0.000 2.097 75 K HA -0.108 4.210 4.320 -0.004 0.000 0.206 75 K C 2.076 178.656 176.600 -0.033 0.000 1.049 75 K CA 1.540 57.770 56.287 -0.095 0.000 0.933 75 K CB -0.121 32.292 32.500 -0.145 0.000 0.717 75 K HN 0.162 nan 8.250 nan 0.000 0.442 76 M N 0.223 119.817 119.600 -0.010 0.000 2.213 76 M HA -0.172 4.306 4.480 -0.004 0.000 0.263 76 M C 1.847 178.175 176.300 0.046 0.000 1.062 76 M CA 2.083 57.427 55.300 0.074 0.000 1.105 76 M CB 0.017 32.730 32.600 0.189 0.000 1.385 76 M HN 0.133 nan 8.290 nan 0.000 0.417 77 K N -0.198 120.213 120.400 0.018 0.000 2.444 77 K HA -0.004 4.314 4.320 -0.004 0.000 0.193 77 K C 0.050 176.654 176.600 0.007 0.000 1.024 77 K CA 0.865 57.161 56.287 0.014 0.000 1.077 77 K CB -0.832 31.671 32.500 0.005 0.000 0.833 77 K HN 0.551 nan 8.250 nan 0.000 0.517 78 D N 0.665 121.067 120.400 0.004 0.000 2.344 78 D HA 0.077 4.715 4.640 -0.004 0.000 0.253 78 D C 0.015 176.326 176.300 0.017 0.000 1.255 78 D CA 0.403 54.407 54.000 0.006 0.000 0.894 78 D CB 0.902 41.703 40.800 0.001 0.000 1.067 78 D HN 0.140 nan 8.370 nan 0.000 0.492 79 T N 1.458 116.022 114.554 0.017 0.000 3.129 79 T HA 0.202 4.550 4.350 -0.004 0.000 0.267 79 T C 0.928 175.640 174.700 0.020 0.000 1.018 79 T CA 0.310 62.422 62.100 0.020 0.000 0.903 79 T CB 0.326 69.205 68.868 0.018 0.000 1.067 79 T HN 0.468 nan 8.240 nan 0.000 0.549 80 D N 0.959 121.371 120.400 0.020 0.000 2.395 80 D HA 0.513 5.151 4.640 -0.004 0.000 0.226 80 D C 1.067 177.386 176.300 0.031 0.000 1.146 80 D CA 0.212 54.225 54.000 0.022 0.000 0.830 80 D CB -0.658 40.153 40.800 0.017 0.000 0.958 80 D HN 0.533 nan 8.370 nan 0.000 0.501 81 S N 0.216 115.938 115.700 0.036 0.000 3.812 81 S HA 0.360 4.827 4.470 -0.004 0.000 0.195 81 S C 1.032 175.671 174.600 0.065 0.000 1.460 81 S CA -0.208 58.022 58.200 0.049 0.000 1.052 81 S CB -0.314 62.914 63.200 0.047 0.000 1.385 81 S HN 0.452 nan 8.310 nan 0.000 0.490 82 E N 0.542 120.784 120.200 0.070 0.000 2.478 82 E HA -0.069 4.279 4.350 -0.004 0.000 0.198 82 E C 2.035 178.718 176.600 0.138 0.000 1.046 82 E CA 0.846 57.307 56.400 0.100 0.000 0.870 82 E CB 0.104 29.863 29.700 0.099 0.000 0.818 82 E HN 0.827 nan 8.360 nan 0.000 0.527 83 E N 0.985 121.248 120.200 0.105 0.000 2.204 83 E HA -0.171 4.177 4.350 -0.004 0.000 0.194 83 E C 1.689 178.366 176.600 0.129 0.000 0.989 83 E CA 0.924 57.386 56.400 0.105 0.000 0.824 83 E CB -0.297 29.442 29.700 0.066 0.000 0.756 83 E HN 0.149 nan 8.360 nan 0.000 0.477 84 E N -0.464 119.812 120.200 0.126 0.000 2.250 84 E HA 0.129 4.476 4.350 -0.004 0.000 0.192 84 E C 2.171 178.891 176.600 0.199 0.000 0.986 84 E CA 0.236 56.717 56.400 0.135 0.000 0.849 84 E CB 0.052 29.814 29.700 0.103 0.000 0.797 84 E HN 0.647 nan 8.360 nan 0.000 0.482 85 I N 0.666 121.366 120.570 0.217 0.000 2.394 85 I HA -0.233 3.935 4.170 -0.004 0.000 0.251 85 I C 2.691 179.097 176.117 0.481 0.000 1.136 85 I CA 0.832 62.323 61.300 0.318 0.000 1.425 85 I CB -0.183 37.929 38.000 0.186 0.000 1.079 85 I HN 0.002 nan 8.210 nan 0.000 0.425 86 R N 0.866 121.609 120.500 0.405 0.000 2.075 86 R HA -0.169 4.168 4.340 -0.004 0.000 0.232 86 R C 2.366 178.874 176.300 0.348 0.000 1.126 86 R CA 1.720 58.086 56.100 0.444 0.000 0.963 86 R CB -0.090 30.370 30.300 0.268 0.000 0.858 86 R HN 0.127 nan 8.270 nan 0.000 0.435 87 E N -0.346 120.003 120.200 0.248 0.000 2.106 87 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 87 E C 1.805 178.524 176.600 0.199 0.000 0.984 87 E CA 0.874 57.384 56.400 0.183 0.000 0.806 87 E CB -0.149 29.629 29.700 0.130 0.000 0.750 87 E HN 0.620 nan 8.360 nan 0.000 0.458 88 A N -0.173 122.818 122.820 0.286 0.000 1.902 88 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 88 A C 1.989 179.742 177.584 0.283 0.000 1.181 88 A CA 1.617 53.850 52.037 0.328 0.000 0.623 88 A CB -0.795 18.498 19.000 0.487 0.000 0.818 88 A HN 0.507 nan 8.150 nan 0.000 0.443 89 F N 0.907 120.904 119.950 0.079 0.000 2.091 89 F HA -0.233 4.290 4.527 -0.007 0.000 0.299 89 F C 2.418 178.157 175.800 -0.102 0.000 1.103 89 F CA 2.155 59.932 58.000 -0.372 0.000 1.228 89 F CB -0.234 38.657 39.000 -0.182 0.000 0.984 89 F HN 0.141 nan 8.300 nan 0.000 0.477 90 R N -0.498 120.032 120.500 0.050 0.000 2.120 90 R HA -0.117 4.221 4.340 -0.004 0.000 0.234 90 R C 2.099 178.344 176.300 -0.092 0.000 1.123 90 R CA 1.396 57.484 56.100 -0.020 0.000 0.975 90 R CB -0.680 29.667 30.300 0.078 0.000 0.866 90 R HN 0.267 nan 8.270 nan 0.000 0.446 91 V N 0.354 120.223 119.914 -0.076 0.000 2.307 91 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 91 V C 1.937 177.944 176.094 -0.146 0.000 1.045 91 V CA 1.733 63.966 62.300 -0.111 0.000 1.024 91 V CB -0.520 31.216 31.823 -0.145 0.000 0.651 91 V HN 0.182 nan 8.190 nan 0.000 0.449 92 F N 0.264 120.084 119.950 -0.216 0.000 2.075 92 F HA -0.140 4.388 4.527 0.002 0.000 0.297 92 F C 1.579 177.194 175.800 -0.309 0.000 1.113 92 F CA 1.518 59.368 58.000 -0.251 0.000 1.218 92 F CB -0.045 38.740 39.000 -0.358 0.000 0.984 92 F HN 0.147 nan 8.300 nan 0.000 0.472 93 D N 1.088 121.299 120.400 -0.316 0.000 2.545 93 D HA 0.099 4.737 4.640 -0.004 0.000 0.227 93 D C 1.270 177.482 176.300 -0.146 0.000 1.150 93 D CA 0.342 54.139 54.000 -0.338 0.000 1.046 93 D CB 0.406 40.796 40.800 -0.683 0.000 1.098 93 D HN 0.230 nan 8.370 nan 0.000 0.502 94 K N 2.155 122.520 120.400 -0.059 0.000 2.147 94 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 94 K C 1.255 177.846 176.600 -0.015 0.000 1.049 94 K CA 1.737 58.011 56.287 -0.022 0.000 0.936 94 K CB -0.547 31.960 32.500 0.011 0.000 0.722 94 K HN 0.569 nan 8.250 nan 0.000 0.446 95 D N -1.841 118.553 120.400 -0.011 0.000 2.328 95 D HA 0.154 4.792 4.640 -0.004 0.000 0.221 95 D C 1.136 177.445 176.300 0.015 0.000 1.072 95 D CA 0.617 54.620 54.000 0.006 0.000 0.850 95 D CB -0.471 40.337 40.800 0.015 0.000 0.922 95 D HN 0.573 nan 8.370 nan 0.000 0.516 96 G N 2.244 111.045 108.800 0.002 0.000 2.212 96 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.267 96 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.267 96 G C 0.915 175.848 174.900 0.056 0.000 1.002 96 G CA 0.749 45.864 45.100 0.024 0.000 0.729 96 G HN 0.602 nan 8.290 nan 0.000 0.517 97 N N 0.384 119.128 118.700 0.074 0.000 2.461 97 N HA 0.279 5.017 4.740 -0.004 0.000 0.188 97 N C 1.660 177.256 175.510 0.144 0.000 1.134 97 N CA 1.151 54.275 53.050 0.125 0.000 0.878 97 N CB -0.429 38.151 38.487 0.156 0.000 0.972 97 N HN 1.616 nan 8.380 nan 0.000 0.456 98 G N -1.159 107.700 108.800 0.098 0.000 2.157 98 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.248 98 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.248 98 G C -0.689 174.065 174.900 -0.243 0.000 0.979 98 G CA 0.308 45.402 45.100 -0.010 0.000 0.650 98 G HN 0.445 nan 8.290 nan 0.000 0.529 99 Y N -0.852 119.568 120.300 0.201 0.000 2.433 99 Y HA 0.626 5.178 4.550 0.003 0.000 0.337 99 Y C 0.360 176.271 175.900 0.017 0.000 1.026 99 Y CA -1.128 57.058 58.100 0.145 0.000 1.037 99 Y CB 1.533 40.042 38.460 0.083 0.000 1.245 99 Y HN 0.080 nan 8.280 nan 0.000 0.443 100 I N 3.514 124.157 120.570 0.122 0.000 2.297 100 I HA 0.241 4.409 4.170 -0.004 0.000 0.291 100 I C 0.300 176.435 176.117 0.030 0.000 1.033 100 I CA -0.290 60.993 61.300 -0.029 0.000 1.253 100 I CB 0.809 38.690 38.000 -0.198 0.000 1.396 100 I HN 0.647 nan 8.210 nan 0.000 0.476 101 S N 4.894 120.612 115.700 0.030 0.000 2.624 101 S HA 0.422 4.889 4.470 -0.004 0.000 0.263 101 S C 1.378 175.986 174.600 0.014 0.000 1.287 101 S CA -0.165 58.051 58.200 0.026 0.000 0.990 101 S CB 1.567 64.780 63.200 0.021 0.000 0.950 101 S HN 0.686 nan 8.310 nan 0.000 0.561 102 A N 1.464 124.292 122.820 0.014 0.000 1.908 102 A HA 0.061 4.379 4.320 -0.004 0.000 0.218 102 A C 2.396 180.002 177.584 0.036 0.000 1.181 102 A CA 2.072 54.120 52.037 0.018 0.000 0.627 102 A CB -1.734 17.275 19.000 0.015 0.000 0.818 102 A HN 1.361 nan 8.150 nan 0.000 0.445 103 A N -0.594 122.245 122.820 0.032 0.000 1.898 103 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 103 A C 1.917 179.547 177.584 0.076 0.000 1.181 103 A CA 1.539 53.600 52.037 0.040 0.000 0.620 103 A CB -0.498 18.506 19.000 0.007 0.000 0.819 103 A HN 0.629 nan 8.150 nan 0.000 0.442 104 E N -0.698 119.543 120.200 0.069 0.000 2.058 104 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 104 E C 1.954 178.681 176.600 0.211 0.000 0.997 104 E CA 1.367 57.836 56.400 0.115 0.000 0.801 104 E CB -0.266 29.475 29.700 0.068 0.000 0.746 104 E HN 0.511 nan 8.360 nan 0.000 0.450 105 L N 1.393 122.710 121.223 0.157 0.000 2.046 105 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 105 L C 2.251 179.265 176.870 0.239 0.000 1.077 105 L CA 1.774 56.742 54.840 0.214 0.000 0.747 105 L CB -0.491 41.566 42.059 -0.003 0.000 0.896 105 L HN -0.052 nan 8.230 nan 0.000 0.432 106 R N -1.555 119.037 120.500 0.154 0.000 2.094 106 R HA -0.270 4.068 4.340 -0.004 0.000 0.239 106 R C 2.460 178.853 176.300 0.155 0.000 1.137 106 R CA 1.940 58.119 56.100 0.133 0.000 0.943 106 R CB -0.511 29.850 30.300 0.100 0.000 0.850 106 R HN 0.552 nan 8.270 nan 0.000 0.433 107 H N -0.150 118.955 119.070 0.059 0.000 2.319 107 H HA -0.083 4.470 4.556 -0.004 0.000 0.299 107 H C 1.954 177.293 175.328 0.017 0.000 1.092 107 H CA 1.935 58.001 56.048 0.030 0.000 1.302 107 H CB -0.242 29.533 29.762 0.021 0.000 1.373 107 H HN -0.003 nan 8.280 nan 0.000 0.497 108 V N 0.416 120.364 119.914 0.057 0.000 2.223 108 V HA -0.321 3.797 4.120 -0.004 0.000 0.244 108 V C 2.711 178.759 176.094 -0.077 0.000 1.045 108 V CA 2.033 64.285 62.300 -0.080 0.000 1.000 108 V CB -0.657 31.082 31.823 -0.140 0.000 0.635 108 V HN 0.500 nan 8.190 nan 0.000 0.445 109 M N -0.249 119.386 119.600 0.059 0.000 2.146 109 M HA -0.301 4.176 4.480 -0.004 0.000 0.251 109 M C 2.019 178.313 176.300 -0.010 0.000 1.083 109 M CA 2.669 58.006 55.300 0.061 0.000 1.076 109 M CB -0.827 31.844 32.600 0.118 0.000 1.332 109 M HN 0.516 nan 8.290 nan 0.000 0.400 110 T N -0.655 113.874 114.554 -0.043 0.000 2.937 110 T HA -0.038 4.310 4.350 -0.004 0.000 0.260 110 T C 1.288 175.915 174.700 -0.121 0.000 1.051 110 T CA 1.397 63.458 62.100 -0.065 0.000 1.141 110 T CB -0.342 68.495 68.868 -0.052 0.000 0.879 110 T HN 0.517 nan 8.240 nan 0.000 0.459 111 N N 0.798 119.382 118.700 -0.195 0.000 2.515 111 N HA 0.134 4.872 4.740 -0.004 0.000 0.185 111 N C 0.912 176.306 175.510 -0.193 0.000 1.109 111 N CA 0.332 53.249 53.050 -0.222 0.000 0.903 111 N CB -0.076 38.229 38.487 -0.304 0.000 0.969 111 N HN 0.309 nan 8.380 nan 0.000 0.450 112 L N -0.750 120.380 121.223 -0.155 0.000 2.653 112 L HA 0.322 4.659 4.340 -0.004 0.000 0.231 112 L C 1.138 177.952 176.870 -0.093 0.000 1.153 112 L CA -0.187 54.571 54.840 -0.136 0.000 0.933 112 L CB -0.176 41.817 42.059 -0.109 0.000 1.175 112 L HN 0.142 nan 8.230 nan 0.000 0.473 113 G N 0.167 108.914 108.800 -0.089 0.000 2.168 113 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.263 113 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.263 113 G C 0.159 175.038 174.900 -0.036 0.000 0.977 113 G CA -0.019 45.043 45.100 -0.063 0.000 0.659 113 G HN 0.420 nan 8.290 nan 0.000 0.533 114 E N 0.756 120.941 120.200 -0.025 0.000 2.223 114 E HA 0.511 4.859 4.350 -0.004 0.000 0.282 114 E C 0.521 177.124 176.600 0.005 0.000 1.046 114 E CA 0.458 56.857 56.400 -0.001 0.000 0.857 114 E CB 0.943 30.654 29.700 0.018 0.000 1.055 114 E HN 0.641 nan 8.360 nan 0.000 0.409 115 K N 4.690 125.094 120.400 0.006 0.000 2.257 115 K HA 0.396 4.714 4.320 -0.004 0.000 0.270 115 K C -0.160 176.449 176.600 0.016 0.000 1.098 115 K CA -0.277 56.015 56.287 0.008 0.000 0.943 115 K CB -0.120 32.382 32.500 0.003 0.000 1.316 115 K HN 0.408 nan 8.250 nan 0.000 0.447 116 L N 2.145 123.382 121.223 0.023 0.000 2.334 116 L HA 0.519 4.857 4.340 -0.004 0.000 0.276 116 L C 1.216 178.099 176.870 0.023 0.000 1.014 116 L CA -1.156 53.700 54.840 0.026 0.000 0.815 116 L CB 2.272 44.354 42.059 0.037 0.000 1.268 116 L HN 0.825 nan 8.230 nan 0.000 0.428 117 T N -3.076 111.489 114.554 0.019 0.000 2.860 117 T HA 0.038 4.386 4.350 -0.004 0.000 0.299 117 T C 0.730 175.442 174.700 0.020 0.000 1.045 117 T CA -0.634 61.476 62.100 0.017 0.000 1.071 117 T CB 1.003 69.879 68.868 0.013 0.000 0.985 117 T HN 0.504 nan 8.240 nan 0.000 0.537 118 D N 0.697 121.108 120.400 0.018 0.000 2.133 118 D HA -0.093 4.545 4.640 -0.004 0.000 0.195 118 D C 2.289 178.598 176.300 0.016 0.000 0.997 118 D CA 1.248 55.259 54.000 0.019 0.000 0.840 118 D CB -0.309 40.500 40.800 0.015 0.000 0.947 118 D HN 0.697 nan 8.370 nan 0.000 0.452 119 E N 0.147 120.355 120.200 0.013 0.000 2.077 119 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 119 E C 2.131 178.739 176.600 0.012 0.000 0.989 119 E CA 1.126 57.532 56.400 0.011 0.000 0.800 119 E CB -0.296 29.409 29.700 0.009 0.000 0.746 119 E HN 0.515 nan 8.360 nan 0.000 0.452 120 E N -0.334 119.875 120.200 0.015 0.000 2.085 120 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 120 E C 2.232 178.844 176.600 0.019 0.000 0.994 120 E CA 1.377 57.787 56.400 0.017 0.000 0.801 120 E CB -0.180 29.531 29.700 0.019 0.000 0.743 120 E HN 0.189 nan 8.360 nan 0.000 0.453 121 V N 1.618 121.546 119.914 0.024 0.000 2.295 121 V HA -0.273 3.845 4.120 -0.004 0.000 0.246 121 V C 1.695 177.799 176.094 0.016 0.000 1.049 121 V CA 1.987 64.303 62.300 0.026 0.000 1.024 121 V CB -0.437 31.406 31.823 0.033 0.000 0.648 121 V HN 0.246 nan 8.190 nan 0.000 0.447 122 D N -0.467 119.942 120.400 0.014 0.000 2.123 122 D HA -0.186 4.452 4.640 -0.004 0.000 0.196 122 D C 2.226 178.531 176.300 0.008 0.000 0.992 122 D CA 1.421 55.427 54.000 0.010 0.000 0.833 122 D CB -0.153 40.653 40.800 0.009 0.000 0.954 122 D HN 0.422 nan 8.370 nan 0.000 0.455 123 E N 0.313 120.518 120.200 0.009 0.000 2.077 123 E HA -0.126 4.222 4.350 -0.004 0.000 0.193 123 E C 2.085 178.688 176.600 0.005 0.000 0.989 123 E CA 0.712 57.116 56.400 0.007 0.000 0.800 123 E CB -0.354 29.350 29.700 0.007 0.000 0.746 123 E HN 0.264 nan 8.360 nan 0.000 0.452 124 M N -0.400 119.204 119.600 0.007 0.000 2.065 124 M HA -0.163 4.315 4.480 -0.004 0.000 0.259 124 M C 2.096 178.393 176.300 -0.004 0.000 1.069 124 M CA 1.671 56.972 55.300 0.002 0.000 1.110 124 M CB -0.183 32.421 32.600 0.007 0.000 1.328 124 M HN 0.165 nan 8.290 nan 0.000 0.405 125 I N -0.042 120.526 120.570 -0.002 0.000 2.179 125 I HA -0.341 3.826 4.170 -0.004 0.000 0.242 125 I C 3.028 179.149 176.117 0.007 0.000 1.088 125 I CA 1.775 63.075 61.300 0.000 0.000 1.357 125 I CB -0.810 37.192 38.000 0.003 0.000 1.051 125 I HN 0.401 nan 8.210 nan 0.000 0.409 126 R N 0.888 121.391 120.500 0.006 0.000 2.083 126 R HA -0.206 4.132 4.340 -0.004 0.000 0.237 126 R C 1.950 178.254 176.300 0.006 0.000 1.137 126 R CA 2.009 58.113 56.100 0.007 0.000 0.951 126 R CB -1.607 28.696 30.300 0.006 0.000 0.851 126 R HN 0.479 nan 8.270 nan 0.000 0.434 127 E N -0.318 119.883 120.200 0.002 0.000 2.204 127 E HA -0.015 4.333 4.350 -0.004 0.000 0.195 127 E C 2.181 178.779 176.600 -0.003 0.000 0.990 127 E CA 1.081 57.480 56.400 -0.002 0.000 0.821 127 E CB -0.036 29.661 29.700 -0.005 0.000 0.750 127 E HN 0.684 nan 8.360 nan 0.000 0.477 128 A N 0.674 123.494 122.820 0.001 0.000 2.095 128 A HA -0.035 4.283 4.320 -0.004 0.000 0.212 128 A C 0.865 178.462 177.584 0.021 0.000 1.162 128 A CA 0.032 52.071 52.037 0.003 0.000 0.753 128 A CB 0.336 19.339 19.000 0.005 0.000 0.840 128 A HN 0.038 nan 8.150 nan 0.000 0.468 129 D N 0.416 120.831 120.400 0.026 0.000 2.416 129 D HA 0.259 4.897 4.640 -0.004 0.000 0.240 129 D C 0.754 177.072 176.300 0.030 0.000 1.250 129 D CA -0.114 53.909 54.000 0.038 0.000 0.967 129 D CB -0.135 40.686 40.800 0.036 0.000 1.059 129 D HN 0.333 nan 8.370 nan 0.000 0.512 130 I N 1.884 122.473 120.570 0.031 0.000 2.614 130 I HA -0.170 3.998 4.170 -0.004 0.000 0.258 130 I C 1.644 177.778 176.117 0.028 0.000 1.189 130 I CA 0.898 62.212 61.300 0.024 0.000 1.462 130 I CB 0.148 38.160 38.000 0.020 0.000 1.092 130 I HN 0.347 nan 8.210 nan 0.000 0.442 131 D N -0.375 120.049 120.400 0.040 0.000 2.398 131 D HA 0.099 4.737 4.640 -0.004 0.000 0.210 131 D C 1.514 177.832 176.300 0.031 0.000 1.094 131 D CA 0.631 54.655 54.000 0.040 0.000 0.839 131 D CB 0.305 41.139 40.800 0.057 0.000 0.963 131 D HN 0.214 nan 8.370 nan 0.000 0.506 132 G N 1.753 110.569 108.800 0.028 0.000 2.159 132 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.256 132 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.256 132 G C 0.496 175.402 174.900 0.010 0.000 0.977 132 G CA 0.543 45.653 45.100 0.017 0.000 0.652 132 G HN 0.556 nan 8.290 nan 0.000 0.531 133 D N -0.185 120.223 120.400 0.013 0.000 2.324 133 D HA 0.391 5.029 4.640 -0.004 0.000 0.235 133 D C 1.809 178.100 176.300 -0.015 0.000 1.095 133 D CA 0.538 54.530 54.000 -0.012 0.000 0.871 133 D CB -0.606 40.172 40.800 -0.036 0.000 0.906 133 D HN 1.527 nan 8.370 nan 0.000 0.522 134 G N -0.524 108.279 108.800 0.005 0.000 2.166 134 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.260 134 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.260 134 G C -0.000 174.910 174.900 0.017 0.000 0.986 134 G CA 0.461 45.564 45.100 0.006 0.000 0.683 134 G HN 0.523 nan 8.290 nan 0.000 0.527 135 Q N -1.513 118.313 119.800 0.043 0.000 2.456 135 Q HA 0.607 4.945 4.340 -0.004 0.000 0.284 135 Q C -0.908 175.183 176.000 0.152 0.000 1.061 135 Q CA -1.003 54.853 55.803 0.088 0.000 0.799 135 Q CB 2.923 31.715 28.738 0.089 0.000 1.445 135 Q HN 0.211 nan 8.270 nan 0.000 0.411 136 V N 2.858 122.875 119.914 0.171 0.000 2.347 136 V HA 0.252 4.370 4.120 -0.004 0.000 0.280 136 V C -0.107 176.158 176.094 0.285 0.000 1.021 136 V CA -0.812 61.603 62.300 0.192 0.000 0.847 136 V CB 0.752 32.660 31.823 0.142 0.000 0.990 136 V HN 0.746 nan 8.190 nan 0.000 0.444 137 N N 3.480 122.320 118.700 0.233 0.000 2.448 137 N HA 0.144 4.881 4.740 -0.004 0.000 0.274 137 N C 0.915 176.444 175.510 0.033 0.000 1.239 137 N CA -0.676 52.437 53.050 0.106 0.000 0.982 137 N CB 0.525 39.002 38.487 -0.017 0.000 1.199 137 N HN 0.483 nan 8.380 nan 0.000 0.576 138 Y N -0.626 119.414 120.300 -0.433 0.000 2.081 138 Y HA -0.228 4.320 4.550 -0.004 0.000 0.280 138 Y C 2.329 178.102 175.900 -0.212 0.000 1.163 138 Y CA 2.414 60.073 58.100 -0.735 0.000 1.135 138 Y CB 0.014 37.972 38.460 -0.835 0.000 0.970 138 Y HN 0.787 nan 8.280 nan 0.000 0.498 139 E N -0.008 120.133 120.200 -0.097 0.000 2.106 139 E HA -0.235 4.113 4.350 -0.004 0.000 0.192 139 E C 1.894 178.438 176.600 -0.092 0.000 0.984 139 E CA 1.502 57.846 56.400 -0.092 0.000 0.806 139 E CB -0.098 29.609 29.700 0.012 0.000 0.750 139 E HN 0.685 nan 8.360 nan 0.000 0.458 140 E N -0.257 119.931 120.200 -0.020 0.000 2.106 140 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 140 E C 1.790 178.396 176.600 0.010 0.000 0.984 140 E CA 0.968 57.374 56.400 0.010 0.000 0.806 140 E CB -0.216 29.520 29.700 0.060 0.000 0.750 140 E HN 0.305 nan 8.360 nan 0.000 0.458 141 F N 0.850 120.715 119.950 -0.140 0.000 2.186 141 F HA -0.195 4.328 4.527 -0.007 0.000 0.299 141 F C 1.994 177.690 175.800 -0.172 0.000 1.090 141 F CA 0.820 58.754 58.000 -0.109 0.000 1.307 141 F CB 0.076 39.082 39.000 0.010 0.000 1.019 141 F HN -0.190 nan 8.300 nan 0.000 0.489 142 V N 0.597 120.334 119.914 -0.295 0.000 2.261 142 V HA -0.365 3.753 4.120 -0.004 0.000 0.246 142 V C 2.890 178.841 176.094 -0.240 0.000 1.047 142 V CA 2.548 64.649 62.300 -0.332 0.000 1.015 142 V CB -1.698 29.926 31.823 -0.332 0.000 0.642 142 V HN 0.543 nan 8.190 nan 0.000 0.446 143 Q N -0.554 119.146 119.800 -0.167 0.000 2.045 143 Q HA -0.349 3.989 4.340 -0.004 0.000 0.206 143 Q C 2.226 178.141 176.000 -0.141 0.000 0.991 143 Q CA 2.883 58.616 55.803 -0.118 0.000 0.851 143 Q CB -0.816 27.878 28.738 -0.073 0.000 0.911 143 Q HN 0.728 nan 8.270 nan 0.000 0.418 144 M N -0.660 118.835 119.600 -0.174 0.000 2.073 144 M HA -0.162 4.315 4.480 -0.004 0.000 0.258 144 M C 2.121 178.280 176.300 -0.235 0.000 1.070 144 M CA 2.239 57.427 55.300 -0.187 0.000 1.103 144 M CB -0.079 32.404 32.600 -0.195 0.000 1.321 144 M HN 0.473 nan 8.290 nan 0.000 0.405 145 M N -0.342 119.030 119.600 -0.381 0.000 2.476 145 M HA -0.043 4.434 4.480 -0.004 0.000 0.262 145 M C 1.810 178.006 176.300 -0.173 0.000 1.079 145 M CA 1.641 56.744 55.300 -0.328 0.000 1.104 145 M CB -1.169 31.127 32.600 -0.507 0.000 1.409 145 M HN 0.491 nan 8.290 nan 0.000 0.467 146 T N -2.758 111.707 114.554 -0.149 0.000 3.001 146 T HA 0.472 4.819 4.350 -0.004 0.000 0.251 146 T C 1.056 175.716 174.700 -0.067 0.000 1.040 146 T CA 0.226 62.273 62.100 -0.088 0.000 0.985 146 T CB -0.035 68.789 68.868 -0.074 0.000 1.011 146 T HN 0.214 nan 8.240 nan 0.000 0.509 147 A N 0.000 122.775 122.820 -0.075 0.000 2.254 147 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 147 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 147 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486