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 3fcn_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHKTYEADLF VWCQQQADGL RALSRSRRDL PDDLDLEHIA EEIEDXGRSE DATA SEQUENCE LREATSLVRQ ICVRVIXAXS APEAPDRARW RSEVVSWHNL LLDTITPGXI DATA SEQUENCE DRIDIGVIWR RAVSEAKAAL IEINVAPQAG LSFQAPLPAD HFLDEDFDYD DATA SEQUENCE ATVARLGP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.658 176.600 0.097 0.000 1.382 4 E CA 0.000 56.444 56.400 0.073 0.000 0.976 4 E CB 0.000 29.737 29.700 0.061 0.000 0.812 5 H N 3.733 122.827 119.070 0.039 0.000 3.034 5 H HA 0.152 4.708 4.556 0.001 0.000 0.324 5 H C -0.903 174.475 175.328 0.083 0.000 1.015 5 H CA 0.606 56.687 56.048 0.055 0.000 1.429 5 H CB 0.594 30.388 29.762 0.053 0.000 1.429 5 H HN 0.146 nan 8.280 nan 0.000 0.585 6 K N 4.110 124.256 120.400 -0.424 0.000 2.292 6 K HA 0.196 4.516 4.320 0.000 0.000 0.257 6 K C -0.135 176.274 176.600 -0.318 0.000 0.940 6 K CA -0.680 55.459 56.287 -0.246 0.000 0.811 6 K CB 1.567 34.036 32.500 -0.051 0.000 1.120 6 K HN 0.869 nan 8.250 nan 0.000 0.428 7 T N -0.840 113.668 114.554 -0.077 0.000 2.813 7 T HA 0.018 4.368 4.350 0.000 0.000 0.297 7 T C 1.432 176.154 174.700 0.037 0.000 1.036 7 T CA -0.301 61.853 62.100 0.091 0.000 1.044 7 T CB 0.315 69.251 68.868 0.113 0.000 0.993 7 T HN 0.556 nan 8.240 nan 0.000 0.535 8 Y N 1.613 121.715 120.300 -0.330 0.000 2.139 8 Y HA -0.216 4.335 4.550 0.001 0.000 0.282 8 Y C 2.256 177.907 175.900 -0.415 0.000 1.179 8 Y CA 2.349 59.928 58.100 -0.869 0.000 1.161 8 Y CB -0.424 37.449 38.460 -0.978 0.000 0.970 8 Y HN 0.824 nan 8.280 nan 0.000 0.511 9 E N -0.173 119.915 120.200 -0.186 0.000 2.076 9 E HA -0.031 4.320 4.350 0.000 0.000 0.190 9 E C 2.371 178.888 176.600 -0.139 0.000 0.979 9 E CA 1.149 57.434 56.400 -0.191 0.000 0.807 9 E CB -0.561 29.103 29.700 -0.059 0.000 0.761 9 E HN 0.507 nan 8.360 nan 0.000 0.454 10 A N 0.374 123.152 122.820 -0.070 0.000 1.898 10 A HA -0.095 4.226 4.320 0.000 0.000 0.216 10 A C 0.834 178.400 177.584 -0.030 0.000 1.181 10 A CA 1.359 53.376 52.037 -0.033 0.000 0.620 10 A CB 0.195 19.194 19.000 -0.001 0.000 0.819 10 A HN 0.149 nan 8.150 nan 0.000 0.442 11 D N -1.409 118.976 120.400 -0.027 0.000 2.351 11 D HA 0.176 4.816 4.640 0.000 0.000 0.235 11 D C 0.311 176.649 176.300 0.065 0.000 1.331 11 D CA -0.460 53.556 54.000 0.027 0.000 0.959 11 D CB 0.626 41.468 40.800 0.071 0.000 1.432 11 D HN -0.003 nan 8.370 nan 0.000 0.544 12 L N 3.995 125.209 121.223 -0.015 0.000 2.079 12 L HA -0.011 4.330 4.340 0.000 0.000 0.210 12 L C 1.673 178.689 176.870 0.242 0.000 1.081 12 L CA 1.724 56.556 54.840 -0.013 0.000 0.752 12 L CB -0.699 41.266 42.059 -0.157 0.000 0.896 12 L HN 0.438 nan 8.230 nan 0.000 0.433 13 F N -0.931 119.059 119.950 0.067 0.000 2.113 13 F HA -0.170 4.358 4.527 0.001 0.000 0.297 13 F C 2.182 178.045 175.800 0.104 0.000 1.103 13 F CA 1.958 60.007 58.000 0.081 0.000 1.248 13 F CB -0.512 38.509 39.000 0.035 0.000 0.999 13 F HN -0.095 nan 8.300 nan 0.000 0.475 14 V N -0.735 119.248 119.914 0.115 0.000 2.358 14 V HA -0.294 3.826 4.120 0.000 0.000 0.246 14 V C 2.052 178.161 176.094 0.024 0.000 1.047 14 V CA 1.832 64.125 62.300 -0.011 0.000 1.035 14 V CB -1.191 30.670 31.823 0.063 0.000 0.658 14 V HN 0.682 nan 8.190 nan 0.000 0.452 15 W N 0.260 121.514 121.300 -0.076 0.000 2.321 15 W HA -0.278 4.382 4.660 0.000 0.000 0.306 15 W C 2.524 179.021 176.519 -0.036 0.000 1.217 15 W CA 2.045 59.359 57.345 -0.051 0.000 1.257 15 W CB -0.528 28.941 29.460 0.014 0.000 1.145 15 W HN 0.237 nan 8.180 nan 0.000 0.509 16 C N -0.134 119.284 119.300 0.197 0.000 2.413 16 C HA -0.225 4.235 4.460 0.000 0.000 0.276 16 C C 2.621 177.482 174.990 -0.215 0.000 1.248 16 C CA 1.631 60.630 59.018 -0.032 0.000 1.742 16 C CB -1.460 26.327 27.740 0.079 0.000 2.017 16 C HN 0.515 nan 8.230 nan 0.000 0.481 17 Q N 0.610 120.277 119.800 -0.222 0.000 2.083 17 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 17 Q C 2.199 178.083 176.000 -0.193 0.000 0.969 17 Q CA 1.613 57.287 55.803 -0.216 0.000 0.838 17 Q CB -0.374 28.219 28.738 -0.243 0.000 0.900 17 Q HN 0.660 nan 8.270 nan 0.000 0.436 18 Q N -0.764 118.921 119.800 -0.192 0.000 2.124 18 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 18 Q C 2.061 177.926 176.000 -0.226 0.000 0.977 18 Q CA 1.280 56.986 55.803 -0.161 0.000 0.850 18 Q CB 0.021 28.693 28.738 -0.108 0.000 0.901 18 Q HN 0.395 nan 8.270 nan 0.000 0.429 19 Q N 0.017 119.567 119.800 -0.417 0.000 2.083 19 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 19 Q C 2.120 177.934 176.000 -0.309 0.000 0.969 19 Q CA 1.357 56.869 55.803 -0.484 0.000 0.838 19 Q CB -0.373 27.776 28.738 -0.982 0.000 0.900 19 Q HN 0.366 nan 8.270 nan 0.000 0.436 20 A N 1.713 124.371 122.820 -0.269 0.000 1.908 20 A HA -0.210 4.111 4.320 0.000 0.000 0.218 20 A C 1.744 179.251 177.584 -0.129 0.000 1.181 20 A CA 1.884 53.820 52.037 -0.169 0.000 0.627 20 A CB -0.476 18.443 19.000 -0.134 0.000 0.818 20 A HN 0.225 nan 8.150 nan 0.000 0.445 21 D N -0.384 119.940 120.400 -0.126 0.000 2.117 21 D HA -0.068 4.573 4.640 0.000 0.000 0.197 21 D C 2.066 178.316 176.300 -0.084 0.000 0.987 21 D CA 1.472 55.417 54.000 -0.092 0.000 0.829 21 D CB -0.722 40.030 40.800 -0.081 0.000 0.961 21 D HN 0.439 nan 8.370 nan 0.000 0.460 22 G N 0.470 109.211 108.800 -0.099 0.000 2.408 22 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 22 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 22 G C 1.775 176.628 174.900 -0.078 0.000 1.150 22 G CA 0.200 45.251 45.100 -0.082 0.000 0.776 22 G HN 0.239 nan 8.290 nan 0.000 0.542 23 L N -0.303 120.863 121.223 -0.095 0.000 2.046 23 L HA -0.048 4.292 4.340 0.000 0.000 0.208 23 L C 3.174 180.006 176.870 -0.064 0.000 1.077 23 L CA 1.109 55.902 54.840 -0.078 0.000 0.747 23 L CB -0.296 41.711 42.059 -0.086 0.000 0.896 23 L HN 0.129 nan 8.230 nan 0.000 0.432 24 R N -0.284 120.176 120.500 -0.068 0.000 2.081 24 R HA -0.129 4.211 4.340 0.000 0.000 0.235 24 R C 2.435 178.705 176.300 -0.051 0.000 1.131 24 R CA 1.294 57.358 56.100 -0.059 0.000 0.960 24 R CB -0.517 29.747 30.300 -0.060 0.000 0.856 24 R HN 0.360 nan 8.270 nan 0.000 0.436 25 A N 1.138 123.928 122.820 -0.049 0.000 1.902 25 A HA -0.164 4.156 4.320 0.000 0.000 0.217 25 A C 2.080 179.642 177.584 -0.037 0.000 1.181 25 A CA 1.128 53.140 52.037 -0.041 0.000 0.623 25 A CB -0.465 18.512 19.000 -0.039 0.000 0.818 25 A HN 0.244 nan 8.150 nan 0.000 0.443 26 L N 0.626 121.825 121.223 -0.040 0.000 2.027 26 L HA -0.131 4.209 4.340 0.000 0.000 0.206 26 L C 2.807 179.657 176.870 -0.033 0.000 1.074 26 L CA 2.750 57.569 54.840 -0.035 0.000 0.745 26 L CB -0.628 41.410 42.059 -0.036 0.000 0.898 26 L HN 0.501 nan 8.230 nan 0.000 0.433 27 S N -0.596 115.081 115.700 -0.038 0.000 2.382 27 S HA -0.215 4.255 4.470 0.000 0.000 0.228 27 S C 2.102 176.681 174.600 -0.035 0.000 1.027 27 S CA 1.187 59.364 58.200 -0.038 0.000 0.991 27 S CB -0.560 62.612 63.200 -0.046 0.000 0.823 27 S HN 0.572 nan 8.310 nan 0.000 0.469 28 R N 0.257 120.735 120.500 -0.036 0.000 2.297 28 R HA 0.264 4.605 4.340 0.000 0.000 0.197 28 R C 2.304 178.588 176.300 -0.027 0.000 0.943 28 R CA 0.783 56.863 56.100 -0.033 0.000 1.038 28 R CB -0.134 30.145 30.300 -0.034 0.000 0.957 28 R HN 0.520 nan 8.270 nan 0.000 0.484 29 S N -0.078 115.607 115.700 -0.026 0.000 2.566 29 S HA 0.163 4.634 4.470 0.000 0.000 0.234 29 S C 0.635 175.223 174.600 -0.020 0.000 1.075 29 S CA -0.203 57.984 58.200 -0.022 0.000 0.926 29 S CB 0.414 63.601 63.200 -0.022 0.000 0.811 29 S HN 0.067 nan 8.310 nan 0.000 0.518 30 R N 1.006 121.494 120.500 -0.020 0.000 2.390 30 R HA 0.443 4.783 4.340 0.000 0.000 0.291 30 R C 0.924 177.214 176.300 -0.017 0.000 1.070 30 R CA 0.333 56.423 56.100 -0.018 0.000 1.014 30 R CB 0.633 30.922 30.300 -0.017 0.000 1.007 30 R HN 0.307 nan 8.270 nan 0.000 0.466 31 R N 1.805 122.297 120.500 -0.014 0.000 2.362 31 R HA -0.020 4.320 4.340 0.000 0.000 0.227 31 R C 0.472 176.765 176.300 -0.011 0.000 0.905 31 R CA 0.838 56.930 56.100 -0.013 0.000 1.067 31 R CB -0.413 nan 30.300 nan 0.000 1.078 31 R HN 0.784 nan 8.270 nan 0.000 0.516 32 D N -0.867 119.526 120.400 -0.011 0.000 2.571 32 D HA 0.158 4.798 4.640 0.000 0.000 0.239 32 D C -0.013 176.281 176.300 -0.009 0.000 1.267 32 D CA -0.300 53.694 54.000 -0.009 0.000 0.823 32 D CB -0.444 40.350 40.800 -0.008 0.000 1.056 32 D HN 0.347 nan 8.370 nan 0.000 0.494 33 L N 0.714 121.931 121.223 -0.011 0.000 2.439 33 L HA 0.391 4.731 4.340 0.000 0.000 0.261 33 L C -1.876 174.989 176.870 -0.008 0.000 1.153 33 L CA -1.885 52.949 54.840 -0.010 0.000 0.808 33 L CB 0.259 42.310 42.059 -0.014 0.000 1.126 33 L HN -0.214 nan 8.230 nan 0.000 0.460 34 P HA 0.041 nan 4.420 nan 0.000 0.267 34 P C -0.350 176.948 177.300 -0.004 0.000 1.205 34 P CA -0.143 62.955 63.100 -0.004 0.000 0.765 34 P CB 0.512 32.211 31.700 -0.001 0.000 0.828 35 D N 1.073 121.471 120.400 -0.003 0.000 2.218 35 D HA -0.132 4.508 4.640 0.000 0.000 0.204 35 D C 0.743 177.044 176.300 0.002 0.000 0.976 35 D CA 1.297 55.296 54.000 -0.002 0.000 0.853 35 D CB -0.095 40.704 40.800 -0.002 0.000 0.939 35 D HN 0.384 nan 8.370 nan 0.000 0.481 36 D N -0.161 120.242 120.400 0.005 0.000 2.349 36 D HA 0.004 4.644 4.640 0.000 0.000 0.224 36 D C 0.335 176.643 176.300 0.013 0.000 1.029 36 D CA -0.091 53.915 54.000 0.010 0.000 0.879 36 D CB 0.154 40.960 40.800 0.010 0.000 0.906 36 D HN 0.128 nan 8.370 nan 0.000 0.528 37 L N 1.564 122.792 121.223 0.007 0.000 2.261 37 L HA 0.184 4.524 4.340 0.000 0.000 0.289 37 L C -0.201 176.673 176.870 0.007 0.000 1.059 37 L CA -0.236 54.609 54.840 0.008 0.000 0.816 37 L CB 1.116 43.176 42.059 0.002 0.000 1.191 37 L HN -0.298 nan 8.230 nan 0.000 0.431 38 D N 4.688 125.101 120.400 0.021 0.000 2.639 38 D HA 0.108 4.749 4.640 0.000 0.000 0.233 38 D C 1.162 177.468 176.300 0.010 0.000 1.161 38 D CA 0.040 54.057 54.000 0.028 0.000 1.003 38 D CB 0.166 41.022 40.800 0.093 0.000 1.034 38 D HN 0.622 nan 8.370 nan 0.000 0.514 39 L N 0.920 122.131 121.223 -0.020 0.000 2.191 39 L HA -0.103 4.237 4.340 0.000 0.000 0.212 39 L C 2.202 179.043 176.870 -0.049 0.000 1.103 39 L CA 0.725 55.548 54.840 -0.029 0.000 0.769 39 L CB -0.094 41.943 42.059 -0.037 0.000 0.908 39 L HN 0.232 nan 8.230 nan 0.000 0.438 40 E N -0.163 119.980 120.200 -0.095 0.000 2.047 40 E HA -0.203 4.147 4.350 0.000 0.000 0.191 40 E C 2.057 178.586 176.600 -0.117 0.000 0.987 40 E CA 1.519 57.830 56.400 -0.149 0.000 0.799 40 E CB -0.284 29.267 29.700 -0.249 0.000 0.752 40 E HN 0.664 nan 8.360 nan 0.000 0.449 41 H N 0.240 119.301 119.070 -0.014 0.000 2.428 41 H HA 0.063 4.620 4.556 0.000 0.000 0.296 41 H C 2.260 177.583 175.328 -0.009 0.000 1.062 41 H CA 0.553 56.596 56.048 -0.009 0.000 1.350 41 H CB 0.074 29.833 29.762 -0.005 0.000 1.403 41 H HN 0.052 nan 8.280 nan 0.000 0.533 42 I N 0.701 121.332 120.570 0.101 0.000 2.163 42 I HA -0.312 3.858 4.170 0.000 0.000 0.243 42 I C 2.733 178.861 176.117 0.019 0.000 1.085 42 I CA 1.072 62.402 61.300 0.050 0.000 1.347 42 I CB -0.337 37.678 38.000 0.026 0.000 1.044 42 I HN 0.321 nan 8.210 nan 0.000 0.408 43 A N 0.219 123.032 122.820 -0.010 0.000 1.908 43 A HA -0.296 4.024 4.320 0.000 0.000 0.218 43 A C 2.322 179.894 177.584 -0.020 0.000 1.181 43 A CA 2.128 54.140 52.037 -0.041 0.000 0.627 43 A CB -0.745 18.220 19.000 -0.058 0.000 0.818 43 A HN 0.536 nan 8.150 nan 0.000 0.445 44 E N -0.472 119.736 120.200 0.014 0.000 2.058 44 E HA -0.232 4.118 4.350 0.000 0.000 0.194 44 E C 1.870 178.492 176.600 0.035 0.000 0.997 44 E CA 1.388 57.808 56.400 0.033 0.000 0.801 44 E CB -0.091 29.661 29.700 0.087 0.000 0.746 44 E HN 0.570 nan 8.360 nan 0.000 0.450 45 E N 0.432 120.660 120.200 0.047 0.000 2.072 45 E HA -0.162 4.188 4.350 0.000 0.000 0.191 45 E C 2.194 178.824 176.600 0.050 0.000 0.985 45 E CA 0.613 57.042 56.400 0.048 0.000 0.801 45 E CB -0.091 29.640 29.700 0.052 0.000 0.750 45 E HN 0.405 nan 8.360 nan 0.000 0.452 46 I N 1.154 121.745 120.570 0.035 0.000 2.252 46 I HA -0.211 3.959 4.170 0.000 0.000 0.245 46 I C 2.495 178.623 176.117 0.019 0.000 1.102 46 I CA 1.051 62.374 61.300 0.039 0.000 1.385 46 I CB -0.943 37.031 38.000 -0.043 0.000 1.064 46 I HN 0.210 nan 8.210 nan 0.000 0.414 47 E N 0.903 121.091 120.200 -0.019 0.000 2.077 47 E HA -0.223 4.127 4.350 0.000 0.000 0.193 47 E C 0.891 177.492 176.600 0.002 0.000 0.989 47 E CA 0.985 57.364 56.400 -0.036 0.000 0.800 47 E CB 0.081 29.754 29.700 -0.044 0.000 0.746 47 E HN 0.426 nan 8.360 nan 0.000 0.452 51 R N 1.131 121.732 120.500 0.167 0.000 2.115 51 R HA 0.042 4.383 4.340 0.000 0.000 0.230 51 R C 2.675 179.057 176.300 0.138 0.000 1.111 51 R CA 1.480 57.689 56.100 0.181 0.000 0.976 51 R CB -0.259 30.103 30.300 0.103 0.000 0.870 51 R HN 0.369 nan 8.270 nan 0.000 0.445 52 S N 0.724 116.488 115.700 0.107 0.000 2.368 52 S HA -0.144 4.326 4.470 0.000 0.000 0.225 52 S C 1.736 176.376 174.600 0.068 0.000 1.030 52 S CA 1.150 59.394 58.200 0.073 0.000 0.999 52 S CB 0.006 63.245 63.200 0.065 0.000 0.844 52 S HN 0.230 nan 8.310 nan 0.000 0.459 53 E N 0.900 121.164 120.200 0.105 0.000 2.077 53 E HA -0.132 4.218 4.350 0.000 0.000 0.193 53 E C 2.095 178.702 176.600 0.011 0.000 0.989 53 E CA 0.989 57.433 56.400 0.073 0.000 0.800 53 E CB -0.671 29.108 29.700 0.133 0.000 0.746 53 E HN 0.499 nan 8.360 nan 0.000 0.452 54 L N 1.347 122.588 121.223 0.030 0.000 2.093 54 L HA -0.108 4.233 4.340 0.000 0.000 0.208 54 L C 2.453 179.293 176.870 -0.050 0.000 1.085 54 L CA 1.666 56.453 54.840 -0.088 0.000 0.755 54 L CB -0.372 41.662 42.059 -0.042 0.000 0.904 54 L HN -0.051 nan 8.230 nan 0.000 0.435 55 R N -0.723 119.774 120.500 -0.004 0.000 2.081 55 R HA -0.222 4.118 4.340 0.000 0.000 0.235 55 R C 2.254 178.527 176.300 -0.045 0.000 1.131 55 R CA 1.605 57.694 56.100 -0.019 0.000 0.960 55 R CB -0.157 30.143 30.300 -0.001 0.000 0.856 55 R HN 0.429 nan 8.270 nan 0.000 0.436 56 E N 0.353 120.531 120.200 -0.036 0.000 2.072 56 E HA -0.092 4.258 4.350 0.000 0.000 0.191 56 E C 1.678 178.234 176.600 -0.074 0.000 0.985 56 E CA 1.665 58.035 56.400 -0.050 0.000 0.801 56 E CB -0.247 29.437 29.700 -0.027 0.000 0.750 56 E HN 0.412 nan 8.360 nan 0.000 0.452 57 A N -0.329 122.444 122.820 -0.078 0.000 1.908 57 A HA -0.202 4.119 4.320 0.000 0.000 0.218 57 A C 2.468 179.989 177.584 -0.104 0.000 1.181 57 A CA 2.258 54.239 52.037 -0.093 0.000 0.627 57 A CB -1.188 17.742 19.000 -0.116 0.000 0.818 57 A HN 0.374 nan 8.150 nan 0.000 0.445 58 T N -0.020 114.472 114.554 -0.103 0.000 2.720 58 T HA -0.120 4.230 4.350 0.000 0.000 0.268 58 T C 2.248 176.867 174.700 -0.135 0.000 1.037 58 T CA 1.794 63.831 62.100 -0.104 0.000 1.144 58 T CB -0.304 68.516 68.868 -0.081 0.000 0.864 58 T HN 0.486 nan 8.240 nan 0.000 0.444 59 S N 1.032 116.648 115.700 -0.141 0.000 2.383 59 S HA 0.090 4.560 4.470 0.000 0.000 0.227 59 S C 2.020 176.454 174.600 -0.277 0.000 1.026 59 S CA 0.692 58.778 58.200 -0.190 0.000 0.981 59 S CB -0.363 62.739 63.200 -0.163 0.000 0.818 59 S HN 0.346 nan 8.310 nan 0.000 0.472 60 L N 0.937 122.018 121.223 -0.238 0.000 2.056 60 L HA -0.074 4.266 4.340 0.000 0.000 0.207 60 L C 2.313 179.034 176.870 -0.247 0.000 1.078 60 L CA 0.795 55.468 54.840 -0.278 0.000 0.749 60 L CB -0.680 41.309 42.059 -0.117 0.000 0.901 60 L HN 0.182 nan 8.230 nan 0.000 0.433 61 V N -0.202 119.598 119.914 -0.190 0.000 2.343 61 V HA -0.312 3.808 4.120 0.000 0.000 0.247 61 V C 2.686 178.597 176.094 -0.305 0.000 1.051 61 V CA 1.867 64.034 62.300 -0.222 0.000 1.036 61 V CB -0.679 31.035 31.823 -0.183 0.000 0.654 61 V HN 0.446 nan 8.190 nan 0.000 0.451 62 R N -0.278 120.053 120.500 -0.282 0.000 2.083 62 R HA -0.220 4.121 4.340 0.000 0.000 0.237 62 R C 2.438 178.525 176.300 -0.356 0.000 1.137 62 R CA 2.038 57.961 56.100 -0.294 0.000 0.951 62 R CB -0.240 29.911 30.300 -0.247 0.000 0.851 62 R HN 0.610 nan 8.270 nan 0.000 0.434 63 Q N 0.018 119.527 119.800 -0.484 0.000 2.084 63 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 63 Q C 2.246 177.992 176.000 -0.423 0.000 0.978 63 Q CA 1.728 57.095 55.803 -0.728 0.000 0.844 63 Q CB -0.123 27.675 28.738 -1.566 0.000 0.898 63 Q HN 0.443 nan 8.270 nan 0.000 0.426 64 I N 0.054 120.505 120.570 -0.198 0.000 2.179 64 I HA -0.340 3.830 4.170 0.000 0.000 0.242 64 I C 2.428 178.597 176.117 0.087 0.000 1.088 64 I CA 0.819 62.207 61.300 0.146 0.000 1.357 64 I CB -0.342 37.730 38.000 0.120 0.000 1.051 64 I HN 0.311 nan 8.210 nan 0.000 0.409 65 C N -0.004 119.203 119.300 -0.154 0.000 2.429 65 C HA -0.123 4.338 4.460 0.000 0.000 0.277 65 C C 2.902 177.749 174.990 -0.239 0.000 1.262 65 C CA 0.486 59.386 59.018 -0.197 0.000 1.733 65 C CB -0.763 26.761 27.740 -0.361 0.000 2.010 65 C HN 0.361 nan 8.230 nan 0.000 0.483 66 V N 0.770 120.530 119.914 -0.256 0.000 2.287 66 V HA -0.214 3.906 4.120 0.000 0.000 0.248 66 V C 2.644 178.624 176.094 -0.190 0.000 1.053 66 V CA 1.944 64.085 62.300 -0.265 0.000 1.027 66 V CB -0.571 31.099 31.823 -0.255 0.000 0.646 66 V HN 0.380 nan 8.190 nan 0.000 0.447 67 R N -0.284 120.198 120.500 -0.031 0.000 2.092 67 R HA -0.043 4.297 4.340 0.000 0.000 0.231 67 R C 2.084 178.541 176.300 0.261 0.000 1.119 67 R CA 0.989 57.112 56.100 0.037 0.000 0.970 67 R CB -1.082 29.364 30.300 0.244 0.000 0.864 67 R HN 0.413 nan 8.270 nan 0.000 0.440 68 V N 0.822 120.940 119.914 0.340 0.000 2.343 68 V HA -0.159 3.961 4.120 0.000 0.000 0.247 68 V C 1.514 177.660 176.094 0.087 0.000 1.051 68 V CA 1.237 63.696 62.300 0.264 0.000 1.036 68 V CB -0.323 31.737 31.823 0.396 0.000 0.654 68 V HN 0.144 nan 8.190 nan 0.000 0.451 74 A N 2.186 125.093 122.820 0.146 0.000 3.317 74 A HA 0.620 4.940 4.320 0.000 0.000 0.307 74 A C -2.335 175.354 177.584 0.175 0.000 1.003 74 A CA -0.996 51.145 52.037 0.173 0.000 0.882 74 A CB 0.442 19.598 19.000 0.261 0.000 1.136 74 A HN 0.166 nan 8.150 nan 0.000 0.488 75 P HA -0.046 nan 4.420 nan 0.000 0.229 75 P C 0.397 177.733 177.300 0.060 0.000 1.160 75 P CA 1.078 64.231 63.100 0.090 0.000 0.777 75 P CB 0.481 32.212 31.700 0.052 0.000 0.814 76 E N -0.610 119.616 120.200 0.043 0.000 2.501 76 E HA 0.249 4.599 4.350 0.000 0.000 0.200 76 E C 0.642 177.233 176.600 -0.017 0.000 1.016 76 E CA -0.429 55.978 56.400 0.011 0.000 0.921 76 E CB 0.167 29.872 29.700 0.008 0.000 1.034 76 E HN 0.111 nan 8.360 nan 0.000 0.468 77 A N 2.655 125.462 122.820 -0.021 0.000 2.520 77 A HA 0.216 4.536 4.320 0.000 0.000 0.245 77 A C -1.420 176.046 177.584 -0.196 0.000 1.072 77 A CA -0.862 51.113 52.037 -0.103 0.000 0.761 77 A CB 0.301 19.216 19.000 -0.141 0.000 1.004 77 A HN -0.129 nan 8.150 nan 0.000 0.499 78 P HA -0.110 nan 4.420 nan 0.000 0.222 78 P C 0.233 177.345 177.300 -0.314 0.000 1.147 78 P CA 1.425 64.412 63.100 -0.188 0.000 0.790 78 P CB 0.060 31.681 31.700 -0.132 0.000 0.780 79 D N -1.031 119.069 120.400 -0.500 0.000 2.309 79 D HA -0.133 4.507 4.640 0.000 0.000 0.212 79 D C 1.928 177.505 176.300 -1.205 0.000 0.968 79 D CA 0.532 54.036 54.000 -0.826 0.000 0.882 79 D CB -0.466 39.716 40.800 -1.031 0.000 0.918 79 D HN 0.150 nan 8.370 nan 0.000 0.503 80 R N 0.817 120.783 120.500 -0.889 0.000 2.152 80 R HA -0.092 4.248 4.340 0.000 0.000 0.232 80 R C 1.943 178.145 176.300 -0.163 0.000 1.117 80 R CA 1.189 57.034 56.100 -0.425 0.000 0.981 80 R CB -0.089 30.180 30.300 -0.053 0.000 0.870 80 R HN 0.183 nan 8.270 nan 0.000 0.451 81 A N 1.192 123.894 122.820 -0.196 0.000 1.902 81 A HA -0.201 4.119 4.320 0.000 0.000 0.217 81 A C 2.194 179.700 177.584 -0.130 0.000 1.181 81 A CA 1.502 53.470 52.037 -0.115 0.000 0.623 81 A CB -0.575 18.360 19.000 -0.108 0.000 0.818 81 A HN 0.433 nan 8.150 nan 0.000 0.443 82 R N -1.437 118.947 120.500 -0.194 0.000 2.073 82 R HA -0.181 4.159 4.340 0.000 0.000 0.234 82 R C 1.962 178.243 176.300 -0.032 0.000 1.134 82 R CA 1.848 57.870 56.100 -0.131 0.000 0.952 82 R CB -0.327 29.888 30.300 -0.142 0.000 0.850 82 R HN 0.665 nan 8.270 nan 0.000 0.433 83 W N 0.952 122.192 121.300 -0.100 0.000 2.338 83 W HA -0.114 4.545 4.660 -0.002 0.000 0.304 83 W C 2.332 178.617 176.519 -0.391 0.000 1.212 83 W CA 0.857 58.114 57.345 -0.146 0.000 1.264 83 W CB -0.993 28.476 29.460 0.015 0.000 1.142 83 W HN 0.233 nan 8.180 nan 0.000 0.512 84 R N 0.356 120.734 120.500 -0.204 0.000 2.081 84 R HA -0.137 4.204 4.340 0.000 0.000 0.235 84 R C 2.207 178.339 176.300 -0.279 0.000 1.131 84 R CA 2.007 57.827 56.100 -0.468 0.000 0.960 84 R CB -0.406 29.804 30.300 -0.149 0.000 0.856 84 R HN -0.041 nan 8.270 nan 0.000 0.436 85 S N 0.680 116.267 115.700 -0.187 0.000 2.382 85 S HA -0.124 4.346 4.470 0.000 0.000 0.228 85 S C 1.550 175.981 174.600 -0.281 0.000 1.027 85 S CA 1.380 59.474 58.200 -0.177 0.000 0.991 85 S CB -0.095 63.023 63.200 -0.136 0.000 0.823 85 S HN 0.456 nan 8.310 nan 0.000 0.469 86 E N 0.578 120.542 120.200 -0.393 0.000 2.077 86 E HA -0.100 4.251 4.350 0.000 0.000 0.193 86 E C 2.109 178.161 176.600 -0.913 0.000 0.989 86 E CA 1.121 57.032 56.400 -0.815 0.000 0.800 86 E CB -0.218 28.903 29.700 -0.965 0.000 0.746 86 E HN 0.229 nan 8.360 nan 0.000 0.452 87 V N 0.916 120.566 119.914 -0.439 0.000 2.343 87 V HA -0.244 3.876 4.120 0.000 0.000 0.247 87 V C 2.323 178.476 176.094 0.099 0.000 1.051 87 V CA 1.366 63.669 62.300 0.004 0.000 1.036 87 V CB -0.324 31.480 31.823 -0.031 0.000 0.654 87 V HN 0.146 nan 8.190 nan 0.000 0.451 88 V N -0.319 119.587 119.914 -0.012 0.000 2.343 88 V HA -0.256 3.864 4.120 0.000 0.000 0.247 88 V C 2.554 178.692 176.094 0.074 0.000 1.051 88 V CA 2.388 64.736 62.300 0.081 0.000 1.036 88 V CB -0.669 31.165 31.823 0.017 0.000 0.654 88 V HN 0.556 nan 8.190 nan 0.000 0.451 89 S N -1.442 114.212 115.700 -0.077 0.000 2.356 89 S HA -0.186 4.284 4.470 0.000 0.000 0.223 89 S C 1.638 176.270 174.600 0.053 0.000 1.032 89 S CA 1.498 59.650 58.200 -0.081 0.000 1.005 89 S CB -0.353 62.709 63.200 -0.231 0.000 0.867 89 S HN 0.669 nan 8.310 nan 0.000 0.449 90 W N 1.757 123.095 121.300 0.063 0.000 2.363 90 W HA -0.036 4.624 4.660 -0.001 0.000 0.296 90 W C 2.387 178.952 176.519 0.076 0.000 1.212 90 W CA 0.808 58.184 57.345 0.051 0.000 1.260 90 W CB -1.498 27.988 29.460 0.043 0.000 1.131 90 W HN 0.546 nan 8.180 nan 0.000 0.530 91 H N 0.570 119.801 119.070 0.269 0.000 2.357 91 H HA -0.119 4.437 4.556 0.001 0.000 0.301 91 H C 1.665 177.072 175.328 0.132 0.000 1.082 91 H CA 1.631 57.792 56.048 0.190 0.000 1.342 91 H CB -0.022 29.894 29.762 0.258 0.000 1.389 91 H HN -0.003 nan 8.280 nan 0.000 0.511 92 N N 1.066 119.806 118.700 0.067 0.000 2.120 92 N HA -0.138 4.602 4.740 0.000 0.000 0.188 92 N C 2.169 177.660 175.510 -0.033 0.000 1.024 92 N CA 0.722 53.760 53.050 -0.019 0.000 0.852 92 N CB -0.552 37.957 38.487 0.036 0.000 1.003 92 N HN 0.300 nan 8.380 nan 0.000 0.424 93 L N 0.905 122.145 121.223 0.029 0.000 2.046 93 L HA -0.032 4.308 4.340 0.000 0.000 0.208 93 L C 2.007 178.869 176.870 -0.013 0.000 1.077 93 L CA 1.149 56.005 54.840 0.028 0.000 0.747 93 L CB -0.836 41.276 42.059 0.089 0.000 0.896 93 L HN 0.099 nan 8.230 nan 0.000 0.432 94 L N -0.765 120.444 121.223 -0.024 0.000 2.042 94 L HA -0.192 4.149 4.340 0.000 0.000 0.210 94 L C 2.255 179.055 176.870 -0.117 0.000 1.076 94 L CA 1.841 56.641 54.840 -0.066 0.000 0.749 94 L CB -0.634 41.394 42.059 -0.053 0.000 0.893 94 L HN 0.301 nan 8.230 nan 0.000 0.432 95 L N -0.744 120.366 121.223 -0.189 0.000 2.201 95 L HA -0.160 4.180 4.340 0.000 0.000 0.212 95 L C 1.806 178.618 176.870 -0.096 0.000 1.105 95 L CA 0.860 55.601 54.840 -0.166 0.000 0.775 95 L CB -0.700 41.234 42.059 -0.207 0.000 0.913 95 L HN 0.275 nan 8.230 nan 0.000 0.440 96 D N -1.094 119.260 120.400 -0.078 0.000 2.317 96 D HA -0.073 4.567 4.640 0.000 0.000 0.211 96 D C 2.007 178.270 176.300 -0.062 0.000 0.966 96 D CA 0.970 54.934 54.000 -0.060 0.000 0.876 96 D CB 0.268 41.042 40.800 -0.043 0.000 0.927 96 D HN 0.228 nan 8.370 nan 0.000 0.519 97 T N 0.202 114.718 114.554 -0.063 0.000 3.046 97 T HA 0.117 4.468 4.350 0.000 0.000 0.242 97 T C 0.949 175.604 174.700 -0.075 0.000 1.018 97 T CA -0.438 61.626 62.100 -0.061 0.000 1.131 97 T CB 0.565 69.401 68.868 -0.053 0.000 0.904 97 T HN -0.022 nan 8.240 nan 0.000 0.459 98 I N 3.314 123.833 120.570 -0.084 0.000 2.892 98 I HA 0.252 4.422 4.170 0.000 0.000 0.287 98 I C 0.513 176.585 176.117 -0.075 0.000 1.205 98 I CA 0.485 61.727 61.300 -0.096 0.000 1.409 98 I CB 0.670 38.622 38.000 -0.081 0.000 1.367 98 I HN 0.288 nan 8.210 nan 0.000 0.597 99 T N 3.174 117.683 114.554 -0.076 0.000 2.883 99 T HA 0.561 4.912 4.350 0.000 0.000 0.296 99 T C -2.186 172.504 174.700 -0.016 0.000 1.117 99 T CA -1.404 60.679 62.100 -0.028 0.000 1.006 99 T CB 1.495 70.379 68.868 0.027 0.000 1.191 99 T HN 0.337 nan 8.240 nan 0.000 0.508 100 P HA 0.109 nan 4.420 nan 0.000 0.216 100 P C 1.084 178.411 177.300 0.044 0.000 1.150 100 P CA 1.057 64.171 63.100 0.022 0.000 0.837 100 P CB -0.442 31.275 31.700 0.028 0.000 0.786 104 D N 2.218 122.614 120.400 -0.007 0.000 2.371 104 D HA -0.081 4.559 4.640 0.000 0.000 0.221 104 D C 1.676 177.981 176.300 0.008 0.000 0.986 104 D CA 0.730 54.737 54.000 0.012 0.000 0.899 104 D CB -0.111 40.707 40.800 0.030 0.000 0.902 104 D HN 0.199 nan 8.370 nan 0.000 0.530 105 R N 0.100 120.587 120.500 -0.021 0.000 2.297 105 R HA 0.157 4.497 4.340 0.000 0.000 0.197 105 R C 0.279 176.552 176.300 -0.046 0.000 0.943 105 R CA -0.173 55.913 56.100 -0.023 0.000 1.038 105 R CB 0.240 30.518 30.300 -0.038 0.000 0.957 105 R HN 0.261 nan 8.270 nan 0.000 0.484 106 I N 2.637 123.176 120.570 -0.053 0.000 2.363 106 I HA 0.016 4.186 4.170 0.000 0.000 0.292 106 I C 0.237 176.351 176.117 -0.005 0.000 1.075 106 I CA -0.482 60.793 61.300 -0.041 0.000 1.333 106 I CB 0.328 38.306 38.000 -0.036 0.000 1.415 106 I HN -0.191 nan 8.210 nan 0.000 0.502 107 D N 6.694 127.092 120.400 -0.004 0.000 2.499 107 D HA 0.100 4.740 4.640 0.000 0.000 0.225 107 D C 1.013 177.330 176.300 0.029 0.000 1.124 107 D CA -0.426 53.583 54.000 0.015 0.000 0.938 107 D CB 0.719 41.526 40.800 0.012 0.000 1.014 107 D HN 0.368 nan 8.370 nan 0.000 0.517 108 I N 3.010 123.608 120.570 0.047 0.000 2.454 108 I HA -0.036 4.135 4.170 0.000 0.000 0.254 108 I C 2.116 178.295 176.117 0.102 0.000 1.156 108 I CA 1.219 62.564 61.300 0.075 0.000 1.433 108 I CB -0.199 37.864 38.000 0.104 0.000 1.082 108 I HN 0.477 nan 8.210 nan 0.000 0.432 109 G N -0.503 108.341 108.800 0.074 0.000 2.418 109 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 109 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 109 G C 1.674 176.639 174.900 0.108 0.000 1.158 109 G CA 1.146 46.298 45.100 0.087 0.000 0.771 109 G HN 0.343 nan 8.290 nan 0.000 0.545 110 V N 0.834 120.790 119.914 0.069 0.000 2.407 110 V HA -0.036 4.084 4.120 0.000 0.000 0.245 110 V C 2.758 178.882 176.094 0.051 0.000 1.041 110 V CA 1.214 63.544 62.300 0.050 0.000 1.040 110 V CB -0.291 31.544 31.823 0.020 0.000 0.671 110 V HN 0.364 nan 8.190 nan 0.000 0.455 111 I N -0.736 119.859 120.570 0.041 0.000 2.179 111 I HA -0.289 3.881 4.170 0.000 0.000 0.242 111 I C 2.405 178.536 176.117 0.023 0.000 1.088 111 I CA 1.997 63.296 61.300 -0.003 0.000 1.357 111 I CB -0.385 37.591 38.000 -0.039 0.000 1.051 111 I HN 0.500 nan 8.210 nan 0.000 0.409 112 W N 2.211 123.464 121.300 -0.078 0.000 2.363 112 W HA -0.200 4.458 4.660 -0.002 0.000 0.296 112 W C 2.669 179.187 176.519 -0.002 0.000 1.212 112 W CA 1.272 58.576 57.345 -0.068 0.000 1.260 112 W CB -0.278 29.159 29.460 -0.038 0.000 1.131 112 W HN 0.099 nan 8.180 nan 0.000 0.530 113 R N 1.323 121.954 120.500 0.219 0.000 2.083 113 R HA -0.194 4.147 4.340 0.000 0.000 0.237 113 R C 2.264 178.629 176.300 0.108 0.000 1.137 113 R CA 1.830 58.080 56.100 0.251 0.000 0.951 113 R CB -0.834 29.592 30.300 0.211 0.000 0.851 113 R HN 0.240 nan 8.270 nan 0.000 0.434 114 R N -0.264 120.241 120.500 0.009 0.000 2.081 114 R HA -0.062 4.279 4.340 0.000 0.000 0.235 114 R C 2.347 178.568 176.300 -0.131 0.000 1.131 114 R CA 1.497 57.570 56.100 -0.045 0.000 0.960 114 R CB -0.405 29.856 30.300 -0.065 0.000 0.856 114 R HN 0.291 nan 8.270 nan 0.000 0.436 115 A N 0.598 123.275 122.820 -0.238 0.000 1.933 115 A HA -0.107 4.214 4.320 0.000 0.000 0.218 115 A C 2.337 179.660 177.584 -0.435 0.000 1.175 115 A CA 1.304 53.117 52.037 -0.373 0.000 0.628 115 A CB -0.461 18.226 19.000 -0.521 0.000 0.814 115 A HN 0.116 nan 8.150 nan 0.000 0.444 116 V N -0.139 119.473 119.914 -0.504 0.000 2.295 116 V HA -0.222 3.899 4.120 0.000 0.000 0.246 116 V C 2.805 178.742 176.094 -0.262 0.000 1.049 116 V CA 2.332 64.330 62.300 -0.504 0.000 1.024 116 V CB -0.825 30.572 31.823 -0.710 0.000 0.648 116 V HN 0.565 nan 8.190 nan 0.000 0.447 117 S N -0.649 115.026 115.700 -0.040 0.000 2.359 117 S HA -0.275 4.195 4.470 0.000 0.000 0.224 117 S C 2.016 176.582 174.600 -0.056 0.000 1.035 117 S CA 1.915 60.143 58.200 0.046 0.000 1.018 117 S CB -0.309 62.951 63.200 0.101 0.000 0.876 117 S HN 0.740 nan 8.310 nan 0.000 0.448 118 E N 1.044 121.180 120.200 -0.106 0.000 2.072 118 E HA -0.118 4.232 4.350 0.000 0.000 0.191 118 E C 2.134 178.647 176.600 -0.145 0.000 0.985 118 E CA 0.936 57.264 56.400 -0.121 0.000 0.801 118 E CB -0.230 29.383 29.700 -0.145 0.000 0.750 118 E HN 0.475 nan 8.360 nan 0.000 0.452 119 A N 1.192 123.891 122.820 -0.201 0.000 1.898 119 A HA -0.185 4.136 4.320 0.000 0.000 0.216 119 A C 2.016 179.503 177.584 -0.162 0.000 1.181 119 A CA 1.558 53.464 52.037 -0.217 0.000 0.620 119 A CB -0.316 18.512 19.000 -0.286 0.000 0.819 119 A HN 0.134 nan 8.150 nan 0.000 0.442 120 K N -0.271 120.042 120.400 -0.146 0.000 2.057 120 K HA -0.072 4.248 4.320 0.000 0.000 0.207 120 K C 2.280 178.843 176.600 -0.060 0.000 1.049 120 K CA 1.164 57.393 56.287 -0.097 0.000 0.931 120 K CB -0.314 32.138 32.500 -0.080 0.000 0.714 120 K HN 0.444 nan 8.250 nan 0.000 0.440 121 A N 1.299 124.086 122.820 -0.055 0.000 1.930 121 A HA -0.089 4.232 4.320 0.000 0.000 0.217 121 A C 2.323 179.886 177.584 -0.035 0.000 1.175 121 A CA 1.786 53.802 52.037 -0.035 0.000 0.627 121 A CB -0.596 18.384 19.000 -0.032 0.000 0.815 121 A HN 0.334 nan 8.150 nan 0.000 0.443 122 A N -0.468 122.317 122.820 -0.058 0.000 1.968 122 A HA 0.092 4.412 4.320 0.000 0.000 0.217 122 A C 2.126 179.694 177.584 -0.027 0.000 1.169 122 A CA 1.219 53.227 52.037 -0.049 0.000 0.638 122 A CB -0.483 18.460 19.000 -0.094 0.000 0.812 122 A HN 0.454 nan 8.150 nan 0.000 0.446 123 L N -0.764 120.433 121.223 -0.043 0.000 2.056 123 L HA -0.167 4.174 4.340 0.000 0.000 0.207 123 L C 2.328 179.205 176.870 0.011 0.000 1.078 123 L CA 0.661 55.495 54.840 -0.011 0.000 0.749 123 L CB -0.520 41.520 42.059 -0.032 0.000 0.901 123 L HN 0.244 nan 8.230 nan 0.000 0.433 124 I N 0.404 120.974 120.570 -0.000 0.000 2.151 124 I HA -0.352 3.818 4.170 0.000 0.000 0.243 124 I C 2.604 178.732 176.117 0.018 0.000 1.080 124 I CA 1.526 62.831 61.300 0.008 0.000 1.339 124 I CB -0.761 37.240 38.000 0.002 0.000 1.039 124 I HN 0.358 nan 8.210 nan 0.000 0.409 125 E N 0.653 120.864 120.200 0.019 0.000 2.118 125 E HA -0.206 4.144 4.350 0.000 0.000 0.195 125 E C 1.967 178.593 176.600 0.044 0.000 0.992 125 E CA 1.398 57.815 56.400 0.028 0.000 0.804 125 E CB -0.179 29.537 29.700 0.027 0.000 0.741 125 E HN 0.655 nan 8.360 nan 0.000 0.458 126 I N -2.269 118.337 120.570 0.060 0.000 3.861 126 I HA 0.235 4.405 4.170 0.000 0.000 0.329 126 I C 0.102 176.259 176.117 0.067 0.000 1.321 126 I CA -0.139 61.210 61.300 0.081 0.000 1.126 126 I CB -0.061 38.022 38.000 0.139 0.000 1.018 126 I HN -0.034 nan 8.210 nan 0.000 0.407 127 N N 1.230 119.958 118.700 0.048 0.000 2.738 127 N HA -0.146 4.595 4.740 0.000 0.000 0.249 127 N C -1.120 174.415 175.510 0.043 0.000 1.047 127 N CA 0.694 53.766 53.050 0.038 0.000 0.707 127 N CB -1.156 37.351 38.487 0.032 0.000 0.937 127 N HN 0.380 nan 8.380 nan 0.000 0.545 128 V N 0.315 120.258 119.914 0.048 0.000 2.540 128 V HA 0.789 4.909 4.120 0.000 0.000 0.302 128 V C 0.580 176.692 176.094 0.030 0.000 1.035 128 V CA -0.674 61.656 62.300 0.050 0.000 0.873 128 V CB 1.657 33.528 31.823 0.080 0.000 0.992 128 V HN 0.420 nan 8.190 nan 0.000 0.428 129 A N 7.164 129.999 122.820 0.025 0.000 2.454 129 A HA 0.606 4.927 4.320 0.000 0.000 0.260 129 A C -2.408 175.180 177.584 0.006 0.000 1.106 129 A CA -1.061 50.984 52.037 0.013 0.000 0.780 129 A CB -0.198 18.810 19.000 0.013 0.000 1.044 129 A HN 0.643 nan 8.150 nan 0.000 0.498 130 P HA 0.157 nan 4.420 nan 0.000 0.268 130 P C -0.639 176.652 177.300 -0.015 0.000 1.204 130 P CA 0.113 63.197 63.100 -0.027 0.000 0.768 130 P CB 0.473 32.141 31.700 -0.054 0.000 0.842 131 Q N 2.576 122.369 119.800 -0.011 0.000 2.296 131 Q HA 0.491 4.832 4.340 0.000 0.000 0.262 131 Q C -0.121 175.878 176.000 -0.002 0.000 0.981 131 Q CA -0.855 54.949 55.803 0.001 0.000 0.905 131 Q CB 0.197 28.941 28.738 0.010 0.000 1.186 131 Q HN 0.519 nan 8.270 nan 0.000 0.399 132 A N 3.187 126.010 122.820 0.004 0.000 1.539 132 A HA 0.041 4.361 4.320 0.000 0.000 0.299 132 A C 1.395 178.984 177.584 0.008 0.000 1.101 132 A CA 0.930 52.971 52.037 0.007 0.000 1.285 132 A CB -1.890 17.116 19.000 0.010 0.000 0.879 132 A HN 2.056 nan 8.150 nan 0.000 0.199 133 G N 0.522 109.327 108.800 0.008 0.000 2.184 133 G HA2 -0.085 3.875 3.960 0.000 0.000 0.264 133 G HA3 -0.085 3.875 3.960 0.000 0.000 0.264 133 G C 0.393 175.300 174.900 0.012 0.000 0.975 133 G CA 0.506 45.614 45.100 0.013 0.000 0.642 133 G HN 2.307 nan 8.290 nan 0.000 0.536 134 L N 1.770 122.991 121.223 -0.005 0.000 2.720 134 L HA 0.426 4.766 4.340 0.000 0.000 0.289 134 L C 0.649 177.494 176.870 -0.042 0.000 1.232 134 L CA 1.239 56.066 54.840 -0.022 0.000 0.915 134 L CB 0.614 42.620 42.059 -0.088 0.000 1.184 134 L HN 0.499 nan 8.230 nan 0.000 0.491 135 S N 3.866 119.585 115.700 0.033 0.000 2.503 135 S HA 0.479 4.950 4.470 0.000 0.000 0.301 135 S C 0.662 175.346 174.600 0.140 0.000 1.087 135 S CA -0.661 57.587 58.200 0.081 0.000 1.042 135 S CB 0.650 63.917 63.200 0.112 0.000 1.043 135 S HN 0.478 nan 8.310 nan 0.000 0.489 136 F N 1.749 121.815 119.950 0.194 0.000 2.748 136 F HA 0.191 4.720 4.527 0.002 0.000 0.299 136 F C 1.405 177.390 175.800 0.307 0.000 1.154 136 F CA 0.316 58.449 58.000 0.222 0.000 1.446 136 F CB 0.126 39.188 39.000 0.103 0.000 1.112 136 F HN 0.512 nan 8.300 nan 0.000 0.584 137 Q N 0.960 120.963 119.800 0.339 0.000 2.296 137 Q HA 0.495 4.835 4.340 0.000 0.000 0.257 137 Q C 0.130 176.055 176.000 -0.125 0.000 0.942 137 Q CA -0.690 55.197 55.803 0.141 0.000 0.939 137 Q CB 1.433 30.212 28.738 0.068 0.000 1.198 137 Q HN 0.174 nan 8.270 nan 0.000 0.429 138 A N 4.800 127.479 122.820 -0.235 0.000 2.546 138 A HA 0.095 4.415 4.320 0.000 0.000 0.243 138 A C -1.395 175.835 177.584 -0.591 0.000 1.063 138 A CA -0.773 50.828 52.037 -0.726 0.000 0.757 138 A CB -0.063 18.781 19.000 -0.260 0.000 0.991 138 A HN 0.624 nan 8.150 nan 0.000 0.503 139 P HA 0.218 nan 4.420 nan 0.000 0.252 139 P C -0.192 176.900 177.300 -0.347 0.000 1.218 139 P CA 0.550 63.368 63.100 -0.470 0.000 0.807 139 P CB 0.248 31.659 31.700 -0.482 0.000 1.072 140 L N 0.700 121.715 121.223 -0.346 0.000 2.393 140 L HA 0.520 4.860 4.340 0.000 0.000 0.260 140 L C -2.544 174.294 176.870 -0.054 0.000 1.002 140 L CA -2.563 52.140 54.840 -0.229 0.000 0.818 140 L CB 2.673 44.474 42.059 -0.430 0.000 1.369 140 L HN -0.277 nan 8.230 nan 0.000 0.412 141 P HA 0.133 nan 4.420 nan 0.000 0.274 141 P C 0.156 177.573 177.300 0.195 0.000 1.246 141 P CA -0.367 62.775 63.100 0.070 0.000 0.795 141 P CB 1.063 32.789 31.700 0.044 0.000 1.006 142 A N 2.017 124.950 122.820 0.187 0.000 1.917 142 A HA -0.236 4.085 4.320 0.000 0.000 0.219 142 A C 1.642 179.368 177.584 0.237 0.000 1.182 142 A CA 2.308 54.493 52.037 0.246 0.000 0.633 142 A CB -1.547 17.526 19.000 0.122 0.000 0.819 142 A HN 0.683 nan 8.150 nan 0.000 0.448 143 D N -1.391 119.089 120.400 0.135 0.000 2.350 143 D HA -0.175 4.465 4.640 0.000 0.000 0.216 143 D C 1.386 177.723 176.300 0.063 0.000 0.968 143 D CA 1.391 55.445 54.000 0.090 0.000 0.894 143 D CB -0.904 39.928 40.800 0.053 0.000 0.909 143 D HN 0.703 nan 8.370 nan 0.000 0.520 144 H N -0.635 118.392 119.070 -0.071 0.000 2.353 144 H HA -0.074 4.482 4.556 0.000 0.000 0.300 144 H C 1.166 176.327 175.328 -0.278 0.000 1.090 144 H CA 1.782 57.692 56.048 -0.231 0.000 1.327 144 H CB -0.219 29.255 29.762 -0.481 0.000 1.383 144 H HN 0.144 nan 8.280 nan 0.000 0.508 145 F N -0.543 119.453 119.950 0.076 0.000 2.416 145 F HA 0.071 4.598 4.527 -0.000 0.000 0.296 145 F C 2.020 177.784 175.800 -0.060 0.000 1.099 145 F CA 0.329 58.198 58.000 -0.217 0.000 1.427 145 F CB -0.067 38.810 39.000 -0.206 0.000 1.079 145 F HN 0.097 nan 8.300 nan 0.000 0.536 146 L N -0.590 120.735 121.223 0.169 0.000 2.291 146 L HA -0.074 4.267 4.340 0.000 0.000 0.214 146 L C 0.521 177.487 176.870 0.160 0.000 1.120 146 L CA 0.235 55.157 54.840 0.136 0.000 0.799 146 L CB -0.615 41.489 42.059 0.075 0.000 0.925 146 L HN -0.013 nan 8.230 nan 0.000 0.446 147 D N 1.135 121.618 120.400 0.138 0.000 2.586 147 D HA -0.122 4.518 4.640 0.000 0.000 0.234 147 D C 1.113 177.566 176.300 0.255 0.000 1.132 147 D CA 0.556 54.628 54.000 0.119 0.000 0.860 147 D CB 0.826 41.633 40.800 0.012 0.000 1.159 147 D HN 0.171 nan 8.370 nan 0.000 0.490 148 E N 2.011 122.313 120.200 0.170 0.000 2.209 148 E HA -0.169 4.181 4.350 0.000 0.000 0.196 148 E C 0.428 177.181 176.600 0.254 0.000 0.993 148 E CA 0.917 57.441 56.400 0.207 0.000 0.819 148 E CB 0.207 29.963 29.700 0.094 0.000 0.745 148 E HN 0.505 nan 8.360 nan 0.000 0.477 149 D N -0.126 120.357 120.400 0.138 0.000 2.342 149 D HA 0.003 4.643 4.640 0.000 0.000 0.221 149 D C -0.164 176.125 176.300 -0.019 0.000 1.101 149 D CA -0.180 53.853 54.000 0.055 0.000 0.837 149 D CB -0.246 40.556 40.800 0.004 0.000 0.938 149 D HN 0.031 nan 8.370 nan 0.000 0.508 150 F N 2.321 122.178 119.950 -0.155 0.000 2.623 150 F HA -0.042 4.486 4.527 0.001 0.000 0.386 150 F C 0.201 175.863 175.800 -0.229 0.000 1.068 150 F CA -0.098 57.711 58.000 -0.319 0.000 1.265 150 F CB 0.439 39.141 39.000 -0.496 0.000 1.026 150 F HN -0.212 nan 8.300 nan 0.000 0.568 151 D N 5.304 125.074 120.400 -1.050 0.000 2.549 151 D HA 0.127 4.767 4.640 0.000 0.000 0.251 151 D C 0.345 176.140 176.300 -0.841 0.000 1.153 151 D CA -0.560 52.998 54.000 -0.737 0.000 0.861 151 D CB 0.600 41.202 40.800 -0.331 0.000 1.207 151 D HN 0.506 nan 8.370 nan 0.000 0.543 152 Y N 3.533 123.387 120.300 -0.743 0.000 2.070 152 Y HA -0.228 4.324 4.550 0.002 0.000 0.280 152 Y C 1.371 177.202 175.900 -0.116 0.000 1.148 152 Y CA 1.947 59.862 58.100 -0.309 0.000 1.125 152 Y CB 0.021 38.471 38.460 -0.016 0.000 0.975 152 Y HN 0.477 nan 8.280 nan 0.000 0.492 153 D N -0.028 120.339 120.400 -0.055 0.000 2.144 153 D HA -0.153 4.487 4.640 0.000 0.000 0.199 153 D C 2.258 178.478 176.300 -0.133 0.000 0.984 153 D CA 1.446 55.376 54.000 -0.117 0.000 0.834 153 D CB -0.617 40.181 40.800 -0.003 0.000 0.955 153 D HN 0.494 nan 8.370 nan 0.000 0.465 154 A N 0.229 122.971 122.820 -0.129 0.000 1.969 154 A HA -0.137 4.183 4.320 0.000 0.000 0.218 154 A C 2.344 179.882 177.584 -0.076 0.000 1.169 154 A CA 1.826 53.804 52.037 -0.097 0.000 0.635 154 A CB -0.700 18.241 19.000 -0.099 0.000 0.810 154 A HN 0.194 nan 8.150 nan 0.000 0.445 155 T N -0.430 114.070 114.554 -0.090 0.000 2.770 155 T HA -0.089 4.262 4.350 0.000 0.000 0.263 155 T C 1.899 176.583 174.700 -0.026 0.000 1.039 155 T CA 1.462 63.571 62.100 0.014 0.000 1.142 155 T CB -0.404 68.578 68.868 0.190 0.000 0.868 155 T HN 0.146 nan 8.240 nan 0.000 0.435 156 V N 1.859 121.704 119.914 -0.115 0.000 2.332 156 V HA -0.212 3.908 4.120 0.000 0.000 0.248 156 V C 2.867 178.925 176.094 -0.059 0.000 1.055 156 V CA 1.856 64.087 62.300 -0.114 0.000 1.038 156 V CB -1.171 30.498 31.823 -0.258 0.000 0.651 156 V HN 0.537 nan 8.190 nan 0.000 0.450 157 A N -0.056 122.725 122.820 -0.065 0.000 1.898 157 A HA -0.220 4.100 4.320 0.000 0.000 0.216 157 A C 2.405 179.970 177.584 -0.030 0.000 1.181 157 A CA 1.817 53.830 52.037 -0.040 0.000 0.620 157 A CB -0.549 18.427 19.000 -0.040 0.000 0.819 157 A HN 0.501 nan 8.150 nan 0.000 0.442 158 R N -0.239 120.240 120.500 -0.035 0.000 2.120 158 R HA -0.009 4.331 4.340 0.000 0.000 0.234 158 R C 1.292 177.568 176.300 -0.038 0.000 1.123 158 R CA 1.377 57.454 56.100 -0.038 0.000 0.975 158 R CB -0.309 29.963 30.300 -0.048 0.000 0.866 158 R HN 0.502 nan 8.270 nan 0.000 0.446 159 L N 0.345 121.552 121.223 -0.026 0.000 2.591 159 L HA 0.230 4.570 4.340 0.000 0.000 0.228 159 L C 1.187 178.063 176.870 0.009 0.000 1.133 159 L CA -0.175 54.659 54.840 -0.009 0.000 0.880 159 L CB 0.236 42.316 42.059 0.035 0.000 1.033 159 L HN 0.207 nan 8.230 nan 0.000 0.450 160 G N 0.296 109.097 108.800 0.002 0.000 2.580 160 G HA2 0.549 4.509 3.960 0.000 0.000 0.278 160 G HA3 0.549 4.509 3.960 0.000 0.000 0.278 160 G C -2.253 172.647 174.900 0.001 0.000 1.212 160 G CA -0.009 45.095 45.100 0.006 0.000 0.939 160 G HN 0.084 nan 8.290 nan 0.000 0.513 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.105 63.100 0.009 0.000 0.800 161 P CB 0.000 31.703 31.700 0.006 0.000 0.726