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 3juq_1_B DATA FIRST_RESID 8 DATA SEQUENCE ENTSENRAQV AARQHNRKIV EQYMHTRGEA RLKRHLLFTE DGVGGLWTTD DATA SEQUENCE SGQPIAIRGR EKLGEHAVWS LQCFPDWVWT DIQIFETQDP NWFWVECRGE DATA SEQUENCE GAIVFPGYPR GQYRNHFLHS FRFENGLIKE QREFMNPCEQ FRSLGIEVPE DATA SEQUENCE VRRDGL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.599 176.600 -0.002 0.000 1.382 8 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 9 N N 1.735 120.434 118.700 -0.002 0.000 2.895 9 N HA 0.267 5.007 4.740 0.000 0.000 0.277 9 N C -0.107 175.402 175.510 -0.001 0.000 1.185 9 N CA 0.859 53.908 53.050 -0.002 0.000 1.106 9 N CB 0.277 38.763 38.487 -0.002 0.000 1.422 9 N HN 0.796 nan 8.380 nan 0.000 0.521 10 T N -1.635 112.919 114.554 -0.001 0.000 2.945 10 T HA 0.297 4.647 4.350 0.000 0.000 0.286 10 T C 1.473 176.172 174.700 -0.001 0.000 1.025 10 T CA -0.364 61.736 62.100 -0.001 0.000 1.039 10 T CB 1.154 70.022 68.868 -0.000 0.000 1.068 10 T HN 0.234 nan 8.240 nan 0.000 0.497 11 S N 0.532 116.232 115.700 -0.001 0.000 2.400 11 S HA -0.151 4.319 4.470 0.000 0.000 0.232 11 S C 1.549 176.148 174.600 -0.001 0.000 1.025 11 S CA 0.763 58.962 58.200 -0.002 0.000 0.993 11 S CB -0.594 62.605 63.200 -0.002 0.000 0.808 11 S HN 0.747 nan 8.310 nan 0.000 0.478 12 E N 1.746 121.946 120.200 0.000 0.000 2.107 12 E HA -0.001 4.349 4.350 0.000 0.000 0.191 12 E C 1.770 178.371 176.600 0.001 0.000 0.982 12 E CA 0.619 57.020 56.400 0.001 0.000 0.809 12 E CB -0.439 29.263 29.700 0.003 0.000 0.756 12 E HN 0.522 nan 8.360 nan 0.000 0.459 13 N N 0.980 119.680 118.700 0.001 0.000 2.188 13 N HA -0.079 4.661 4.740 0.000 0.000 0.184 13 N C 1.815 177.326 175.510 0.000 0.000 1.018 13 N CA 0.662 53.712 53.050 0.000 0.000 0.858 13 N CB -0.181 38.306 38.487 -0.000 0.000 0.989 13 N HN 0.149 nan 8.380 nan 0.000 0.426 14 R N 0.586 121.086 120.500 -0.001 0.000 2.075 14 R HA 0.047 4.388 4.340 0.000 0.000 0.232 14 R C 2.117 178.416 176.300 -0.001 0.000 1.126 14 R CA 1.183 57.282 56.100 -0.001 0.000 0.963 14 R CB -0.253 30.045 30.300 -0.002 0.000 0.858 14 R HN 0.167 nan 8.270 nan 0.000 0.435 15 A N 0.995 123.813 122.820 -0.002 0.000 1.902 15 A HA -0.182 4.138 4.320 0.000 0.000 0.217 15 A C 2.072 179.655 177.584 -0.001 0.000 1.181 15 A CA 1.051 53.085 52.037 -0.004 0.000 0.623 15 A CB -0.327 18.670 19.000 -0.005 0.000 0.818 15 A HN 0.256 nan 8.150 nan 0.000 0.443 16 Q N -0.332 119.469 119.800 0.003 0.000 2.061 16 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 16 Q C 2.318 178.323 176.000 0.008 0.000 0.984 16 Q CA 1.903 57.710 55.803 0.006 0.000 0.846 16 Q CB -0.475 28.266 28.738 0.005 0.000 0.902 16 Q HN 0.510 nan 8.270 nan 0.000 0.421 17 V N 1.026 120.943 119.914 0.006 0.000 2.295 17 V HA -0.287 3.834 4.120 0.000 0.000 0.246 17 V C 2.402 178.504 176.094 0.013 0.000 1.049 17 V CA 1.884 64.189 62.300 0.008 0.000 1.024 17 V CB -1.095 30.730 31.823 0.005 0.000 0.648 17 V HN 0.367 nan 8.190 nan 0.000 0.447 18 A N -0.030 122.795 122.820 0.008 0.000 1.902 18 A HA -0.135 4.186 4.320 0.000 0.000 0.217 18 A C 2.445 180.042 177.584 0.022 0.000 1.181 18 A CA 2.188 54.231 52.037 0.011 0.000 0.623 18 A CB -0.850 18.149 19.000 -0.001 0.000 0.818 18 A HN 0.582 nan 8.150 nan 0.000 0.443 19 A N -0.294 122.532 122.820 0.010 0.000 1.883 19 A HA -0.210 4.110 4.320 0.000 0.000 0.217 19 A C 2.269 179.871 177.584 0.031 0.000 1.186 19 A CA 1.948 53.990 52.037 0.009 0.000 0.624 19 A CB -0.519 18.482 19.000 0.002 0.000 0.822 19 A HN 0.563 nan 8.150 nan 0.000 0.444 20 R N -0.669 119.860 120.500 0.049 0.000 2.092 20 R HA -0.174 4.166 4.340 0.000 0.000 0.231 20 R C 2.456 178.822 176.300 0.110 0.000 1.119 20 R CA 1.733 57.902 56.100 0.116 0.000 0.970 20 R CB -0.296 30.044 30.300 0.066 0.000 0.864 20 R HN 0.746 nan 8.270 nan 0.000 0.440 21 Q N -0.718 119.111 119.800 0.048 0.000 2.079 21 Q HA -0.255 4.085 4.340 0.000 0.000 0.200 21 Q C 1.895 177.866 176.000 -0.048 0.000 0.974 21 Q CA 2.032 57.840 55.803 0.009 0.000 0.840 21 Q CB -0.134 28.610 28.738 0.010 0.000 0.898 21 Q HN 0.560 nan 8.270 nan 0.000 0.430 22 H N 0.340 119.340 119.070 -0.117 0.000 2.321 22 H HA -0.067 4.489 4.556 0.000 0.000 0.300 22 H C 1.677 176.831 175.328 -0.290 0.000 1.087 22 H CA 2.174 58.129 56.048 -0.154 0.000 1.319 22 H CB 0.060 29.748 29.762 -0.123 0.000 1.379 22 H HN 0.303 nan 8.280 nan 0.000 0.501 23 N N 0.397 118.875 118.700 -0.371 0.000 2.142 23 N HA -0.145 4.596 4.740 0.000 0.000 0.186 23 N C 2.032 176.905 175.510 -1.061 0.000 1.023 23 N CA 1.156 53.615 53.050 -0.985 0.000 0.852 23 N CB -0.422 37.342 38.487 -1.206 0.000 0.998 23 N HN 0.418 nan 8.380 nan 0.000 0.424 24 R N 1.522 121.576 120.500 -0.744 0.000 2.091 24 R HA -0.121 4.219 4.340 0.000 0.000 0.238 24 R C 2.037 178.054 176.300 -0.473 0.000 1.136 24 R CA 1.556 57.259 56.100 -0.662 0.000 0.959 24 R CB -0.090 30.100 30.300 -0.184 0.000 0.856 24 R HN 0.170 nan 8.270 nan 0.000 0.437 25 K N 0.254 120.427 120.400 -0.379 0.000 2.103 25 K HA -0.147 4.174 4.320 0.000 0.000 0.207 25 K C 1.919 178.325 176.600 -0.322 0.000 1.048 25 K CA 1.526 57.629 56.287 -0.306 0.000 0.930 25 K CB -0.023 32.313 32.500 -0.273 0.000 0.716 25 K HN 0.169 nan 8.250 nan 0.000 0.444 26 I N 1.185 121.510 120.570 -0.408 0.000 2.252 26 I HA -0.198 3.972 4.170 0.000 0.000 0.245 26 I C 2.376 178.327 176.117 -0.277 0.000 1.102 26 I CA 0.874 62.017 61.300 -0.263 0.000 1.385 26 I CB -1.012 36.916 38.000 -0.120 0.000 1.064 26 I HN 0.032 nan 8.210 nan 0.000 0.414 27 V N 0.979 120.610 119.914 -0.472 0.000 2.295 27 V HA -0.228 3.893 4.120 0.000 0.000 0.246 27 V C 2.575 178.435 176.094 -0.389 0.000 1.049 27 V CA 1.588 63.461 62.300 -0.712 0.000 1.024 27 V CB -0.643 30.640 31.823 -0.901 0.000 0.648 27 V HN 0.387 nan 8.190 nan 0.000 0.447 28 E N -0.062 119.986 120.200 -0.254 0.000 2.058 28 E HA -0.317 4.034 4.350 0.000 0.000 0.194 28 E C 2.241 178.872 176.600 0.051 0.000 0.997 28 E CA 1.798 58.166 56.400 -0.054 0.000 0.801 28 E CB -0.261 29.395 29.700 -0.072 0.000 0.746 28 E HN 0.705 nan 8.360 nan 0.000 0.450 29 Q N -0.034 119.748 119.800 -0.031 0.000 2.061 29 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 29 Q C 2.173 178.217 176.000 0.074 0.000 0.984 29 Q CA 1.588 57.401 55.803 0.018 0.000 0.846 29 Q CB -0.285 28.436 28.738 -0.029 0.000 0.902 29 Q HN 0.340 nan 8.270 nan 0.000 0.421 30 Y N 0.059 120.297 120.300 -0.103 0.000 2.097 30 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 30 Y C 2.039 177.932 175.900 -0.013 0.000 1.152 30 Y CA 1.811 59.875 58.100 -0.060 0.000 1.136 30 Y CB -0.009 38.347 38.460 -0.174 0.000 0.975 30 Y HN 0.199 nan 8.280 nan 0.000 0.498 31 M N -0.622 119.071 119.600 0.155 0.000 2.374 31 M HA -0.172 4.308 4.480 0.000 0.000 0.264 31 M C 1.235 177.513 176.300 -0.038 0.000 1.067 31 M CA 1.513 56.801 55.300 -0.020 0.000 1.103 31 M CB -1.088 31.392 32.600 -0.201 0.000 1.402 31 M HN 0.432 nan 8.290 nan 0.000 0.444 32 H N -0.872 118.255 119.070 0.095 0.000 2.529 32 H HA 0.198 4.754 4.556 0.000 0.000 0.277 32 H C -0.000 175.372 175.328 0.074 0.000 1.004 32 H CA 0.098 56.198 56.048 0.087 0.000 1.167 32 H CB 0.301 30.082 29.762 0.031 0.000 1.445 32 H HN 0.145 nan 8.280 nan 0.000 0.554 33 T N 2.452 117.088 114.554 0.136 0.000 2.779 33 T HA 0.298 4.649 4.350 0.000 0.000 0.296 33 T C 0.659 175.408 174.700 0.083 0.000 0.938 33 T CA 0.019 62.163 62.100 0.074 0.000 1.119 33 T CB 1.021 69.884 68.868 -0.008 0.000 0.891 33 T HN 0.276 nan 8.240 nan 0.000 0.526 34 R N 1.326 121.866 120.500 0.067 0.000 2.836 34 R HA 0.672 5.012 4.340 0.000 0.000 0.269 34 R C 0.907 177.233 176.300 0.044 0.000 1.010 34 R CA -0.566 55.567 56.100 0.054 0.000 0.930 34 R CB 1.742 32.069 30.300 0.044 0.000 1.218 34 R HN 0.832 nan 8.270 nan 0.000 0.473 35 G N 1.274 110.100 108.800 0.044 0.000 2.614 35 G HA2 -0.349 3.612 3.960 0.000 0.000 0.303 35 G HA3 -0.349 3.612 3.960 0.000 0.000 0.303 35 G C 0.579 175.498 174.900 0.033 0.000 1.270 35 G CA 0.455 45.577 45.100 0.036 0.000 0.988 35 G HN 0.631 nan 8.290 nan 0.000 0.551 36 E N 0.576 120.790 120.200 0.024 0.000 2.265 36 E HA -0.011 4.340 4.350 0.000 0.000 0.196 36 E C 2.857 179.475 176.600 0.029 0.000 0.996 36 E CA 1.457 57.869 56.400 0.020 0.000 0.832 36 E CB -0.639 29.068 29.700 0.012 0.000 0.756 36 E HN 0.857 nan 8.360 nan 0.000 0.491 37 A N 1.222 124.061 122.820 0.032 0.000 2.125 37 A HA -0.173 4.147 4.320 0.000 0.000 0.219 37 A C 2.071 179.683 177.584 0.046 0.000 1.156 37 A CA 0.954 53.013 52.037 0.037 0.000 0.671 37 A CB -0.413 18.606 19.000 0.032 0.000 0.794 37 A HN 0.112 nan 8.150 nan 0.000 0.459 38 R N -0.474 120.053 120.500 0.045 0.000 2.193 38 R HA -0.000 4.340 4.340 0.000 0.000 0.229 38 R C 1.464 177.811 176.300 0.078 0.000 1.110 38 R CA 1.060 57.189 56.100 0.049 0.000 0.988 38 R CB -0.432 29.897 30.300 0.048 0.000 0.871 38 R HN 0.527 nan 8.270 nan 0.000 0.458 39 L N 0.338 121.605 121.223 0.074 0.000 2.465 39 L HA -0.096 4.245 4.340 0.000 0.000 0.224 39 L C 1.411 178.411 176.870 0.215 0.000 1.145 39 L CA 1.170 56.065 54.840 0.091 0.000 0.834 39 L CB -0.057 42.030 42.059 0.047 0.000 0.944 39 L HN 0.099 nan 8.230 nan 0.000 0.451 40 K N -0.780 119.735 120.400 0.191 0.000 2.374 40 K HA 0.107 4.427 4.320 0.000 0.000 0.202 40 K C 1.702 178.360 176.600 0.097 0.000 1.040 40 K CA -0.228 56.159 56.287 0.165 0.000 1.085 40 K CB 0.515 33.053 32.500 0.064 0.000 0.873 40 K HN 0.066 nan 8.250 nan 0.000 0.539 41 R N 1.440 122.045 120.500 0.175 0.000 2.152 41 R HA -0.131 4.209 4.340 0.000 0.000 0.232 41 R C 2.142 178.608 176.300 0.277 0.000 1.117 41 R CA 1.453 57.640 56.100 0.145 0.000 0.981 41 R CB -0.111 30.219 30.300 0.049 0.000 0.870 41 R HN 0.395 nan 8.270 nan 0.000 0.451 42 H N 0.015 119.184 119.070 0.164 0.000 2.489 42 H HA -0.114 4.442 4.556 0.000 0.000 0.295 42 H C 1.688 177.176 175.328 0.266 0.000 1.082 42 H CA 0.939 57.092 56.048 0.176 0.000 1.295 42 H CB -0.550 29.218 29.762 0.011 0.000 1.380 42 H HN 0.288 nan 8.280 nan 0.000 0.548 43 L N 0.626 121.667 121.223 -0.304 0.000 2.456 43 L HA -0.045 4.295 4.340 0.000 0.000 0.224 43 L C 2.270 179.162 176.870 0.037 0.000 1.148 43 L CA 0.336 55.064 54.840 -0.187 0.000 0.825 43 L CB -0.240 41.677 42.059 -0.237 0.000 0.937 43 L HN 0.206 nan 8.230 nan 0.000 0.450 44 L N -1.437 119.871 121.223 0.141 0.000 2.552 44 L HA 0.034 4.375 4.340 0.000 0.000 0.227 44 L C 0.529 177.398 176.870 -0.001 0.000 1.146 44 L CA 0.199 55.084 54.840 0.075 0.000 0.858 44 L CB -0.208 41.887 42.059 0.060 0.000 0.969 44 L HN 0.054 nan 8.230 nan 0.000 0.451 45 F N -0.123 119.844 119.950 0.029 0.000 2.408 45 F HA 0.230 4.757 4.527 0.000 0.000 0.325 45 F C 1.339 177.143 175.800 0.008 0.000 1.082 45 F CA -0.985 57.020 58.000 0.008 0.000 1.032 45 F CB 0.992 40.013 39.000 0.036 0.000 1.259 45 F HN -0.160 nan 8.300 nan 0.000 0.503 46 T N -2.258 112.411 114.554 0.191 0.000 2.860 46 T HA 0.091 4.441 4.350 0.000 0.000 0.299 46 T C 1.008 175.785 174.700 0.130 0.000 1.045 46 T CA -0.535 61.634 62.100 0.115 0.000 1.071 46 T CB 1.109 70.017 68.868 0.066 0.000 0.985 46 T HN 0.823 nan 8.240 nan 0.000 0.537 47 E N 0.780 121.032 120.200 0.086 0.000 2.130 47 E HA -0.248 4.102 4.350 0.000 0.000 0.196 47 E C 1.129 177.767 176.600 0.063 0.000 0.998 47 E CA 1.769 58.213 56.400 0.073 0.000 0.806 47 E CB -0.112 29.619 29.700 0.052 0.000 0.738 47 E HN 0.862 nan 8.360 nan 0.000 0.459 48 D N -0.623 119.811 120.400 0.057 0.000 2.388 48 D HA 0.088 4.729 4.640 0.000 0.000 0.221 48 D C 0.513 176.844 176.300 0.052 0.000 1.133 48 D CA 0.024 54.049 54.000 0.041 0.000 0.831 48 D CB -0.223 40.595 40.800 0.030 0.000 0.962 48 D HN 0.144 nan 8.370 nan 0.000 0.502 49 G N 0.043 108.902 108.800 0.098 0.000 2.491 49 G HA2 0.386 4.346 3.960 0.000 0.000 0.238 49 G HA3 0.386 4.346 3.960 0.000 0.000 0.238 49 G C -0.254 174.699 174.900 0.089 0.000 1.277 49 G CA -0.253 44.953 45.100 0.176 0.000 0.851 49 G HN 0.120 nan 8.290 nan 0.000 0.573 50 V N 1.040 121.022 119.914 0.114 0.000 2.628 50 V HA 0.877 4.998 4.120 0.000 0.000 0.306 50 V C 0.760 176.916 176.094 0.103 0.000 1.045 50 V CA 0.083 62.416 62.300 0.055 0.000 0.905 50 V CB 1.657 33.532 31.823 0.086 0.000 0.997 50 V HN 1.146 nan 8.190 nan 0.000 0.436 51 G N 0.928 109.745 108.800 0.028 0.000 2.733 51 G HA2 0.906 4.867 3.960 0.000 0.000 0.288 51 G HA3 0.906 4.867 3.960 0.000 0.000 0.288 51 G C -0.379 174.619 174.900 0.163 0.000 1.373 51 G CA -0.164 44.990 45.100 0.090 0.000 0.895 51 G HN 1.410 nan 8.290 nan 0.000 0.479 52 G N -1.703 107.229 108.800 0.220 0.000 2.350 52 G HA2 0.488 4.448 3.960 0.000 0.000 0.282 52 G HA3 0.488 4.448 3.960 0.000 0.000 0.282 52 G C -2.122 172.981 174.900 0.338 0.000 1.314 52 G CA -0.182 45.068 45.100 0.251 0.000 0.915 52 G HN 1.583 nan 8.290 nan 0.000 0.499 53 L N 0.475 121.838 121.223 0.233 0.000 2.319 53 L HA 0.704 5.044 4.340 0.000 0.000 0.281 53 L C 0.270 177.200 176.870 0.102 0.000 1.005 53 L CA -0.844 54.096 54.840 0.166 0.000 0.828 53 L CB 1.082 43.205 42.059 0.106 0.000 1.227 53 L HN 0.738 nan 8.230 nan 0.000 0.415 54 W N 3.016 124.124 121.300 -0.319 0.000 3.211 54 W HA 0.117 4.777 4.660 0.000 0.000 0.292 54 W C 0.024 176.451 176.519 -0.153 0.000 1.268 54 W CA 0.308 57.455 57.345 -0.330 0.000 1.702 54 W CB 0.561 29.588 29.460 -0.722 0.000 1.092 54 W HN 0.587 nan 8.180 nan 0.000 0.643 55 T N -0.843 113.742 114.554 0.052 0.000 2.912 55 T HA 0.405 4.756 4.350 0.000 0.000 0.326 55 T C -0.115 174.609 174.700 0.040 0.000 1.080 55 T CA -0.362 61.789 62.100 0.085 0.000 1.000 55 T CB 1.515 70.469 68.868 0.142 0.000 1.008 55 T HN -0.098 nan 8.240 nan 0.000 0.473 56 T N -0.723 113.842 114.554 0.019 0.000 2.907 56 T HA 0.461 4.811 4.350 0.000 0.000 0.290 56 T C 0.819 175.548 174.700 0.049 0.000 1.066 56 T CA -0.387 61.727 62.100 0.024 0.000 1.012 56 T CB 1.720 70.591 68.868 0.005 0.000 1.184 56 T HN 0.419 nan 8.240 nan 0.000 0.522 57 D N 0.693 121.156 120.400 0.104 0.000 2.218 57 D HA -0.168 4.473 4.640 0.000 0.000 0.204 57 D C 1.979 178.352 176.300 0.122 0.000 0.976 57 D CA 1.545 55.661 54.000 0.193 0.000 0.853 57 D CB -0.288 40.736 40.800 0.373 0.000 0.939 57 D HN 0.542 nan 8.370 nan 0.000 0.481 58 S N -1.429 114.314 115.700 0.071 0.000 2.489 58 S HA 0.218 4.688 4.470 0.000 0.000 0.228 58 S C 2.074 176.686 174.600 0.020 0.000 0.995 58 S CA 0.553 58.775 58.200 0.036 0.000 0.934 58 S CB -0.405 62.800 63.200 0.009 0.000 0.771 58 S HN 0.735 nan 8.310 nan 0.000 0.522 59 G N 0.043 108.854 108.800 0.019 0.000 2.199 59 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 59 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 59 G C -0.055 174.830 174.900 -0.025 0.000 0.982 59 G CA 0.232 45.341 45.100 0.014 0.000 0.632 59 G HN 0.560 nan 8.290 nan 0.000 0.529 60 Q N 0.626 120.388 119.800 -0.063 0.000 2.226 60 Q HA 0.537 4.877 4.340 0.000 0.000 0.256 60 Q C -2.487 173.369 176.000 -0.239 0.000 0.962 60 Q CA -1.889 53.834 55.803 -0.134 0.000 0.887 60 Q CB 1.599 30.263 28.738 -0.124 0.000 1.282 60 Q HN 0.208 nan 8.270 nan 0.000 0.449 61 P HA 0.183 nan 4.420 nan 0.000 0.272 61 P C -0.426 176.567 177.300 -0.512 0.000 1.223 61 P CA 0.020 62.684 63.100 -0.727 0.000 0.784 61 P CB 0.471 31.197 31.700 -1.624 0.000 0.923 62 I N 1.452 121.776 120.570 -0.409 0.000 2.287 62 I HA 0.380 4.550 4.170 0.000 0.000 0.290 62 I C 0.338 176.276 176.117 -0.298 0.000 1.069 62 I CA -0.353 60.785 61.300 -0.271 0.000 1.237 62 I CB 0.424 38.349 38.000 -0.125 0.000 1.418 62 I HN 0.266 nan 8.210 nan 0.000 0.481 63 A N 7.845 130.476 122.820 -0.315 0.000 2.276 63 A HA 0.776 5.097 4.320 0.000 0.000 0.316 63 A C -0.437 177.054 177.584 -0.154 0.000 1.229 63 A CA -0.442 51.480 52.037 -0.192 0.000 0.851 63 A CB 0.429 19.319 19.000 -0.184 0.000 1.165 63 A HN 0.666 nan 8.150 nan 0.000 0.513 64 I N 2.817 123.301 120.570 -0.144 0.000 2.330 64 I HA 0.324 4.494 4.170 0.000 0.000 0.289 64 I C 0.172 176.208 176.117 -0.134 0.000 1.001 64 I CA -0.117 61.048 61.300 -0.224 0.000 1.193 64 I CB 1.293 39.065 38.000 -0.381 0.000 1.345 64 I HN 0.610 nan 8.210 nan 0.000 0.461 65 R N 5.304 125.744 120.500 -0.101 0.000 2.246 65 R HA 0.735 5.075 4.340 0.000 0.000 0.332 65 R C -0.165 176.102 176.300 -0.055 0.000 0.974 65 R CA -0.743 55.324 56.100 -0.056 0.000 0.837 65 R CB 1.574 31.855 30.300 -0.031 0.000 1.145 65 R HN 0.895 nan 8.270 nan 0.000 0.467 66 G N 1.580 110.349 108.800 -0.052 0.000 2.742 66 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 66 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 66 G C 0.091 174.964 174.900 -0.046 0.000 1.220 66 G CA -0.589 44.496 45.100 -0.026 0.000 0.783 66 G HN 0.648 nan 8.290 nan 0.000 0.646 67 R N 0.354 120.861 120.500 0.012 0.000 2.096 67 R HA -0.126 4.214 4.340 0.000 0.000 0.240 67 R C 2.045 178.399 176.300 0.092 0.000 1.139 67 R CA 2.154 58.292 56.100 0.064 0.000 0.952 67 R CB -0.152 30.232 30.300 0.140 0.000 0.854 67 R HN 0.603 nan 8.270 nan 0.000 0.436 68 E N 0.532 120.770 120.200 0.063 0.000 2.107 68 E HA -0.121 4.229 4.350 0.000 0.000 0.191 68 E C 1.927 178.500 176.600 -0.044 0.000 0.982 68 E CA 0.766 57.180 56.400 0.024 0.000 0.809 68 E CB -0.024 29.698 29.700 0.036 0.000 0.756 68 E HN 0.264 nan 8.360 nan 0.000 0.459 69 K N 0.724 121.102 120.400 -0.037 0.000 2.063 69 K HA -0.078 4.242 4.320 0.000 0.000 0.208 69 K C 2.395 178.960 176.600 -0.058 0.000 1.048 69 K CA 0.591 56.854 56.287 -0.041 0.000 0.928 69 K CB -0.497 31.970 32.500 -0.054 0.000 0.713 69 K HN 0.182 nan 8.250 nan 0.000 0.442 70 L N 0.143 121.293 121.223 -0.121 0.000 2.046 70 L HA -0.146 4.194 4.340 0.000 0.000 0.208 70 L C 2.538 179.332 176.870 -0.127 0.000 1.077 70 L CA 1.520 56.269 54.840 -0.151 0.000 0.747 70 L CB -0.865 40.996 42.059 -0.330 0.000 0.896 70 L HN 0.294 nan 8.230 nan 0.000 0.432 71 G N -0.547 108.055 108.800 -0.330 0.000 2.422 71 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 71 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 71 G C 1.415 176.169 174.900 -0.243 0.000 1.146 71 G CA 0.669 45.361 45.100 -0.680 0.000 0.769 71 G HN 0.428 nan 8.290 nan 0.000 0.547 72 E N -0.480 119.661 120.200 -0.100 0.000 2.072 72 E HA -0.121 4.230 4.350 0.000 0.000 0.191 72 E C 2.213 178.921 176.600 0.181 0.000 0.985 72 E CA 0.896 57.325 56.400 0.049 0.000 0.801 72 E CB -0.210 29.533 29.700 0.071 0.000 0.750 72 E HN 0.556 nan 8.360 nan 0.000 0.452 73 H N 0.147 119.255 119.070 0.062 0.000 2.421 73 H HA -0.000 4.556 4.556 0.000 0.000 0.298 73 H C 1.870 177.281 175.328 0.139 0.000 1.087 73 H CA 1.371 57.494 56.048 0.124 0.000 1.330 73 H CB 0.007 29.788 29.762 0.030 0.000 1.388 73 H HN 0.187 nan 8.280 nan 0.000 0.526 74 A N -0.328 122.574 122.820 0.136 0.000 2.015 74 A HA -0.100 4.221 4.320 0.000 0.000 0.219 74 A C 2.524 180.117 177.584 0.016 0.000 1.163 74 A CA 1.360 53.445 52.037 0.079 0.000 0.646 74 A CB -0.647 18.379 19.000 0.043 0.000 0.806 74 A HN 0.295 nan 8.150 nan 0.000 0.448 75 V N -2.100 117.794 119.914 -0.034 0.000 2.343 75 V HA -0.283 3.838 4.120 0.000 0.000 0.247 75 V C 2.236 178.110 176.094 -0.367 0.000 1.051 75 V CA 1.853 64.024 62.300 -0.216 0.000 1.036 75 V CB -1.040 30.608 31.823 -0.290 0.000 0.654 75 V HN 0.816 nan 8.190 nan 0.000 0.451 76 W N 0.125 121.350 121.300 -0.126 0.000 2.418 76 W HA -0.065 4.596 4.660 0.000 0.000 0.292 76 W C 2.784 179.248 176.519 -0.091 0.000 1.213 76 W CA 1.273 58.523 57.345 -0.158 0.000 1.283 76 W CB -0.677 28.610 29.460 -0.288 0.000 1.119 76 W HN 0.048 nan 8.180 nan 0.000 0.542 77 S N 0.453 116.232 115.700 0.130 0.000 2.428 77 S HA -0.115 4.355 4.470 0.000 0.000 0.230 77 S C 1.725 176.442 174.600 0.195 0.000 1.014 77 S CA 0.865 59.202 58.200 0.229 0.000 0.957 77 S CB -0.443 62.909 63.200 0.255 0.000 0.784 77 S HN 0.144 nan 8.310 nan 0.000 0.499 78 L N 1.896 123.163 121.223 0.074 0.000 2.141 78 L HA -0.064 4.276 4.340 0.000 0.000 0.209 78 L C 2.113 178.991 176.870 0.015 0.000 1.094 78 L CA 1.628 56.497 54.840 0.049 0.000 0.763 78 L CB -0.497 41.561 42.059 -0.002 0.000 0.908 78 L HN 0.253 nan 8.230 nan 0.000 0.437 79 Q N -1.790 117.978 119.800 -0.053 0.000 2.046 79 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 79 Q C 2.342 178.322 176.000 -0.034 0.000 0.975 79 Q CA 1.998 57.760 55.803 -0.068 0.000 0.836 79 Q CB -0.373 28.277 28.738 -0.146 0.000 0.896 79 Q HN 0.557 nan 8.270 nan 0.000 0.428 80 C N -0.540 118.733 119.300 -0.046 0.000 2.464 80 C HA 0.029 4.489 4.460 0.000 0.000 0.278 80 C C 0.608 175.281 174.990 -0.529 0.000 1.375 80 C CA 0.095 58.964 59.018 -0.247 0.000 1.761 80 C CB -0.408 27.168 27.740 -0.273 0.000 1.944 80 C HN 0.290 nan 8.230 nan 0.000 0.509 81 F N 0.930 120.943 119.950 0.105 0.000 2.622 81 F HA 0.293 4.820 4.527 0.000 0.000 0.338 81 F C -1.601 174.268 175.800 0.115 0.000 1.334 81 F CA -1.537 56.528 58.000 0.108 0.000 1.179 81 F CB 0.500 39.489 39.000 -0.019 0.000 1.471 81 F HN 0.025 nan 8.300 nan 0.000 0.576 82 P HA -0.082 nan 4.420 nan 0.000 0.229 82 P C 0.245 177.623 177.300 0.131 0.000 1.160 82 P CA 1.215 64.393 63.100 0.130 0.000 0.777 82 P CB 0.283 32.025 31.700 0.071 0.000 0.814 83 D N -3.415 117.091 120.400 0.177 0.000 2.673 83 D HA -0.032 4.609 4.640 0.000 0.000 0.278 83 D C -0.158 176.212 176.300 0.118 0.000 1.393 83 D CA -0.821 53.249 54.000 0.118 0.000 0.805 83 D CB -1.136 39.707 40.800 0.073 0.000 1.110 83 D HN 0.143 nan 8.370 nan 0.000 0.476 84 W N 2.333 123.601 121.300 -0.053 0.000 2.223 84 W HA 0.351 5.012 4.660 0.000 0.000 0.334 84 W C -0.755 175.599 176.519 -0.275 0.000 1.334 84 W CA 0.002 57.234 57.345 -0.188 0.000 1.246 84 W CB 1.161 30.444 29.460 -0.295 0.000 1.184 84 W HN -0.100 nan 8.180 nan 0.000 0.563 85 V N 3.950 123.268 119.914 -0.993 0.000 2.841 85 V HA 0.521 4.641 4.120 0.000 0.000 0.310 85 V C -1.286 174.228 176.094 -0.968 0.000 1.090 85 V CA -1.495 60.366 62.300 -0.731 0.000 0.930 85 V CB 1.039 32.640 31.823 -0.369 0.000 1.014 85 V HN 0.576 nan 8.190 nan 0.000 0.425 86 W N 2.219 123.294 121.300 -0.375 0.000 2.376 86 W HA 0.727 5.387 4.660 0.000 0.000 0.322 86 W C 0.624 177.016 176.519 -0.211 0.000 1.160 86 W CA 0.102 57.292 57.345 -0.258 0.000 1.218 86 W CB 1.877 31.256 29.460 -0.134 0.000 1.205 86 W HN 0.937 nan 8.180 nan 0.000 0.559 87 T N -1.449 113.167 114.554 0.104 0.000 2.901 87 T HA 0.323 4.674 4.350 0.000 0.000 0.293 87 T C -0.315 174.440 174.700 0.091 0.000 1.084 87 T CA -0.795 61.335 62.100 0.050 0.000 1.008 87 T CB 1.626 70.495 68.868 0.003 0.000 1.170 87 T HN 0.483 nan 8.240 nan 0.000 0.509 88 D N -0.002 120.440 120.400 0.071 0.000 2.697 88 D HA -0.153 4.488 4.640 0.000 0.000 0.238 88 D C -0.558 175.791 176.300 0.082 0.000 1.152 88 D CA 0.391 54.439 54.000 0.080 0.000 0.666 88 D CB -1.517 39.342 40.800 0.098 0.000 1.037 88 D HN 0.701 nan 8.370 nan 0.000 0.423 89 I N 1.143 121.747 120.570 0.057 0.000 2.471 89 I HA 0.072 4.243 4.170 0.000 0.000 0.286 89 I C 0.898 177.019 176.117 0.008 0.000 1.079 89 I CA 0.261 61.581 61.300 0.033 0.000 1.398 89 I CB 0.775 38.766 38.000 -0.015 0.000 1.403 89 I HN 0.042 nan 8.210 nan 0.000 0.530 90 Q N 7.089 126.881 119.800 -0.013 0.000 2.325 90 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 90 Q C -1.016 174.814 176.000 -0.284 0.000 1.020 90 Q CA -0.571 55.124 55.803 -0.179 0.000 0.785 90 Q CB 2.805 31.420 28.738 -0.205 0.000 1.259 90 Q HN 0.566 nan 8.270 nan 0.000 0.452 91 I N 2.633 123.021 120.570 -0.304 0.000 2.359 91 I HA 0.359 4.529 4.170 0.000 0.000 0.294 91 I C -0.827 175.115 176.117 -0.292 0.000 0.987 91 I CA -0.591 60.624 61.300 -0.141 0.000 1.225 91 I CB 0.768 38.753 38.000 -0.024 0.000 1.366 91 I HN 0.464 nan 8.210 nan 0.000 0.466 92 F N 4.328 124.432 119.950 0.257 0.000 2.375 92 F HA 0.359 4.886 4.527 0.000 0.000 0.361 92 F C 0.563 176.466 175.800 0.173 0.000 1.117 92 F CA -0.742 57.374 58.000 0.194 0.000 1.037 92 F CB 0.917 40.031 39.000 0.190 0.000 1.192 92 F HN 0.429 nan 8.300 nan 0.000 0.452 93 E N 1.237 121.533 120.200 0.159 0.000 2.408 93 E HA 0.338 4.688 4.350 0.000 0.000 0.259 93 E C 0.263 176.792 176.600 -0.118 0.000 1.110 93 E CA -0.167 56.105 56.400 -0.213 0.000 0.929 93 E CB 0.889 30.503 29.700 -0.143 0.000 0.971 93 E HN 0.639 nan 8.360 nan 0.000 0.438 94 T N -2.225 112.180 114.554 -0.248 0.000 2.858 94 T HA 0.046 4.397 4.350 0.000 0.000 0.285 94 T C 0.957 175.592 174.700 -0.108 0.000 1.052 94 T CA -0.845 61.188 62.100 -0.111 0.000 1.009 94 T CB 1.361 70.185 68.868 -0.073 0.000 1.241 94 T HN 0.512 nan 8.240 nan 0.000 0.542 95 Q N 0.346 120.103 119.800 -0.071 0.000 2.291 95 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 95 Q C -0.027 175.959 176.000 -0.024 0.000 0.976 95 Q CA 1.279 57.054 55.803 -0.046 0.000 0.875 95 Q CB -0.534 28.180 28.738 -0.040 0.000 0.927 95 Q HN 0.717 nan 8.270 nan 0.000 0.450 96 D N 1.780 122.177 120.400 -0.005 0.000 2.317 96 D HA 0.180 4.820 4.640 0.000 0.000 0.234 96 D C -1.944 174.371 176.300 0.025 0.000 1.112 96 D CA -2.544 51.497 54.000 0.069 0.000 0.840 96 D CB 1.772 42.697 40.800 0.208 0.000 1.078 96 D HN -0.123 nan 8.370 nan 0.000 0.486 97 P HA -0.026 nan 4.420 nan 0.000 0.225 97 P C 0.426 177.779 177.300 0.088 0.000 1.148 97 P CA 0.602 63.702 63.100 -0.000 0.000 0.779 97 P CB 0.377 32.093 31.700 0.025 0.000 0.780 98 N N -2.174 116.627 118.700 0.168 0.000 2.235 98 N HA 0.017 4.757 4.740 0.000 0.000 0.209 98 N C -0.612 175.170 175.510 0.454 0.000 1.122 98 N CA 0.153 53.381 53.050 0.296 0.000 0.845 98 N CB 0.181 38.802 38.487 0.223 0.000 1.004 98 N HN 0.183 nan 8.380 nan 0.000 0.499 99 W N 0.726 122.127 121.300 0.168 0.000 2.830 99 W HA 0.423 5.083 4.660 0.001 0.000 0.335 99 W C -1.742 174.773 176.519 -0.007 0.000 1.043 99 W CA -1.097 56.332 57.345 0.141 0.000 1.239 99 W CB 0.330 29.823 29.460 0.056 0.000 1.378 99 W HN -0.263 nan 8.180 nan 0.000 0.456 100 F N 3.478 123.720 119.950 0.485 0.000 2.577 100 F HA 0.554 5.081 4.527 0.000 0.000 0.318 100 F C -0.780 175.144 175.800 0.208 0.000 1.065 100 F CA -0.799 57.410 58.000 0.348 0.000 0.929 100 F CB 1.456 40.616 39.000 0.267 0.000 1.237 100 F HN 0.081 nan 8.300 nan 0.000 0.468 101 W N 1.231 122.855 121.300 0.541 0.000 2.736 101 W HA 0.783 5.444 4.660 0.001 0.000 0.335 101 W C -1.399 175.449 176.519 0.548 0.000 1.059 101 W CA -0.872 56.753 57.345 0.467 0.000 1.226 101 W CB 1.788 31.395 29.460 0.245 0.000 1.416 101 W HN 0.128 nan 8.180 nan 0.000 0.505 102 V N 1.877 122.210 119.914 0.699 0.000 2.540 102 V HA 0.360 4.481 4.120 0.000 0.000 0.302 102 V C -0.583 175.810 176.094 0.499 0.000 1.035 102 V CA -1.197 61.419 62.300 0.527 0.000 0.873 102 V CB 1.649 33.697 31.823 0.375 0.000 0.992 102 V HN 0.547 nan 8.190 nan 0.000 0.428 103 E N 3.592 124.063 120.200 0.451 0.000 2.171 103 E HA 0.695 5.046 4.350 0.000 0.000 0.271 103 E C -0.761 175.952 176.600 0.188 0.000 0.916 103 E CA -0.388 56.199 56.400 0.313 0.000 0.774 103 E CB 1.673 31.633 29.700 0.432 0.000 1.128 103 E HN 0.982 nan 8.360 nan 0.000 0.403 104 C N 1.786 121.148 119.300 0.103 0.000 3.316 104 C HA 0.714 5.175 4.460 0.000 0.000 0.360 104 C C -0.579 174.528 174.990 0.194 0.000 1.560 104 C CA -0.984 58.126 59.018 0.154 0.000 1.229 104 C CB 0.977 28.820 27.740 0.172 0.000 1.823 104 C HN 0.865 nan 8.230 nan 0.000 0.440 105 R N -0.246 120.428 120.500 0.290 0.000 2.893 105 R HA 0.840 5.181 4.340 0.000 0.000 0.245 105 R C -0.294 176.292 176.300 0.476 0.000 1.192 105 R CA -0.076 56.262 56.100 0.396 0.000 1.077 105 R CB 1.986 32.418 30.300 0.219 0.000 1.253 105 R HN 1.272 nan 8.270 nan 0.000 0.505 106 G N -0.009 109.014 108.800 0.371 0.000 2.732 106 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 106 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 106 G C -1.856 172.685 174.900 -0.597 0.000 1.448 106 G CA -0.314 44.676 45.100 -0.183 0.000 0.911 106 G HN 0.473 nan 8.290 nan 0.000 0.528 107 E N 0.006 119.432 120.200 -1.291 0.000 2.366 107 E HA 0.711 5.061 4.350 0.000 0.000 0.278 107 E C -0.352 175.734 176.600 -0.856 0.000 0.923 107 E CA -0.598 55.314 56.400 -0.814 0.000 0.761 107 E CB 2.453 31.937 29.700 -0.360 0.000 1.231 107 E HN 1.348 nan 8.360 nan 0.000 0.443 108 G N 0.826 109.545 108.800 -0.135 0.000 2.328 108 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 108 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 108 G C -1.285 173.828 174.900 0.356 0.000 1.413 108 G CA -0.306 44.897 45.100 0.171 0.000 0.817 108 G HN 0.626 nan 8.290 nan 0.000 0.546 109 A N -0.462 122.526 122.820 0.279 0.000 2.498 109 A HA 0.589 4.910 4.320 0.000 0.000 0.239 109 A C 0.059 177.813 177.584 0.283 0.000 1.068 109 A CA 0.141 52.314 52.037 0.227 0.000 0.766 109 A CB 0.308 19.386 19.000 0.130 0.000 1.003 109 A HN 1.423 nan 8.150 nan 0.000 0.497 110 I N 2.569 123.215 120.570 0.127 0.000 2.406 110 I HA 0.519 4.690 4.170 0.000 0.000 0.290 110 I C -1.096 174.906 176.117 -0.192 0.000 0.999 110 I CA -0.594 60.615 61.300 -0.152 0.000 1.124 110 I CB 1.667 39.519 38.000 -0.248 0.000 1.289 110 I HN 0.283 nan 8.210 nan 0.000 0.441 111 V N 8.249 128.045 119.914 -0.196 0.000 2.465 111 V HA 0.360 4.480 4.120 0.000 0.000 0.263 111 V C -0.434 175.756 176.094 0.159 0.000 0.981 111 V CA -0.384 61.911 62.300 -0.007 0.000 0.838 111 V CB 0.199 32.019 31.823 -0.005 0.000 1.068 111 V HN 0.514 nan 8.190 nan 0.000 0.458 112 F N 3.589 123.500 119.950 -0.065 0.000 2.421 112 F HA 0.536 5.063 4.527 0.000 0.000 0.337 112 F C -1.899 173.968 175.800 0.112 0.000 1.105 112 F CA -2.733 55.271 58.000 0.007 0.000 1.049 112 F CB 2.514 41.548 39.000 0.057 0.000 1.139 112 F HN 0.257 nan 8.300 nan 0.000 0.479 113 P HA 0.161 nan 4.420 nan 0.000 0.271 113 P C 0.474 177.830 177.300 0.093 0.000 1.220 113 P CA 0.545 63.718 63.100 0.121 0.000 0.768 113 P CB 0.765 32.495 31.700 0.051 0.000 0.848 114 G N 1.047 109.827 108.800 -0.032 0.000 2.195 114 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 114 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 114 G C -0.438 174.149 174.900 -0.523 0.000 0.990 114 G CA -0.426 44.509 45.100 -0.275 0.000 0.639 114 G HN 0.464 nan 8.290 nan 0.000 0.514 115 Y N 0.435 120.771 120.300 0.059 0.000 2.562 115 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 115 Y C -2.043 173.872 175.900 0.025 0.000 1.025 115 Y CA -2.443 55.681 58.100 0.041 0.000 1.082 115 Y CB 1.136 39.623 38.460 0.045 0.000 1.264 115 Y HN -0.045 nan 8.280 nan 0.000 0.478 116 P HA 0.110 nan 4.420 nan 0.000 0.269 116 P C -0.525 176.830 177.300 0.093 0.000 1.209 116 P CA -0.513 62.650 63.100 0.105 0.000 0.776 116 P CB 0.587 32.337 31.700 0.083 0.000 0.876 117 R N 1.125 121.661 120.500 0.061 0.000 2.623 117 R HA 0.413 4.754 4.340 0.000 0.000 0.271 117 R C 0.256 176.576 176.300 0.034 0.000 1.043 117 R CA 0.517 56.640 56.100 0.039 0.000 1.083 117 R CB -0.220 30.102 30.300 0.036 0.000 0.974 117 R HN 0.753 nan 8.270 nan 0.000 0.436 118 G N 1.498 110.311 108.800 0.021 0.000 2.921 118 G HA2 0.259 4.219 3.960 0.000 0.000 0.291 118 G HA3 0.259 4.219 3.960 0.000 0.000 0.291 118 G C -1.789 173.159 174.900 0.079 0.000 1.370 118 G CA -0.480 44.645 45.100 0.040 0.000 0.847 118 G HN 0.478 nan 8.290 nan 0.000 0.532 119 Q N -0.544 119.323 119.800 0.112 0.000 2.327 119 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 119 Q C -2.003 174.148 176.000 0.252 0.000 1.022 119 Q CA -0.789 55.111 55.803 0.161 0.000 0.773 119 Q CB 1.282 30.084 28.738 0.107 0.000 1.251 119 Q HN 0.509 nan 8.270 nan 0.000 0.457 120 Y N 4.167 124.577 120.300 0.185 0.000 2.331 120 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 120 Y C -1.066 175.005 175.900 0.284 0.000 0.992 120 Y CA -0.862 57.387 58.100 0.247 0.000 1.121 120 Y CB 0.934 39.610 38.460 0.359 0.000 1.184 120 Y HN 0.650 nan 8.280 nan 0.000 0.469 121 R N 4.978 125.504 120.500 0.042 0.000 2.744 121 R HA 0.517 4.857 4.340 0.000 0.000 0.279 121 R C -1.362 174.826 176.300 -0.187 0.000 0.977 121 R CA -1.077 54.958 56.100 -0.110 0.000 0.906 121 R CB 2.531 32.821 30.300 -0.016 0.000 1.197 121 R HN 0.835 nan 8.270 nan 0.000 0.463 122 N N -0.695 117.919 118.700 -0.143 0.000 3.106 122 N HA 0.142 4.882 4.740 0.000 0.000 0.253 122 N C -1.823 173.588 175.510 -0.165 0.000 1.506 122 N CA -0.694 52.200 53.050 -0.261 0.000 0.876 122 N CB 1.991 40.075 38.487 -0.672 0.000 1.452 122 N HN 0.503 nan 8.380 nan 0.000 0.542 123 H N 1.090 119.945 119.070 -0.358 0.000 2.457 123 H HA 0.473 5.029 4.556 0.000 0.000 0.335 123 H C -1.464 173.661 175.328 -0.337 0.000 1.115 123 H CA 0.065 56.020 56.048 -0.154 0.000 1.219 123 H CB 0.602 30.336 29.762 -0.046 0.000 1.471 123 H HN 0.372 nan 8.280 nan 0.000 0.491 124 F N 3.501 123.275 119.950 -0.293 0.000 2.576 124 F HA 0.417 4.944 4.527 0.001 0.000 0.313 124 F C -0.603 175.094 175.800 -0.172 0.000 1.078 124 F CA -0.810 57.131 58.000 -0.099 0.000 0.921 124 F CB 1.867 40.897 39.000 0.050 0.000 1.232 124 F HN 0.274 nan 8.300 nan 0.000 0.459 125 L N 3.248 124.579 121.223 0.180 0.000 2.365 125 L HA 0.545 4.885 4.340 0.000 0.000 0.273 125 L C -0.828 176.177 176.870 0.225 0.000 1.000 125 L CA -0.707 54.295 54.840 0.270 0.000 0.819 125 L CB 1.798 44.041 42.059 0.307 0.000 1.284 125 L HN 0.575 nan 8.230 nan 0.000 0.418 126 H N 1.152 120.412 119.070 0.316 0.000 2.538 126 H HA 0.340 4.896 4.556 0.000 0.000 0.353 126 H C -0.892 174.372 175.328 -0.108 0.000 1.109 126 H CA -0.470 55.593 56.048 0.025 0.000 1.192 126 H CB 2.614 32.216 29.762 -0.268 0.000 1.555 126 H HN 0.471 nan 8.280 nan 0.000 0.518 127 S N 2.958 118.432 115.700 -0.376 0.000 2.475 127 S HA 0.545 5.015 4.470 0.000 0.000 0.298 127 S C -1.158 172.963 174.600 -0.799 0.000 1.119 127 S CA -0.561 57.136 58.200 -0.840 0.000 1.085 127 S CB 0.068 62.694 63.200 -0.956 0.000 1.028 127 S HN 0.382 nan 8.310 nan 0.000 0.489 128 F N 3.644 123.357 119.950 -0.395 0.000 2.507 128 F HA 0.518 5.046 4.527 0.000 0.000 0.328 128 F C 0.534 176.104 175.800 -0.384 0.000 1.136 128 F CA -0.742 57.005 58.000 -0.422 0.000 0.930 128 F CB 1.792 40.619 39.000 -0.288 0.000 1.166 128 F HN 0.386 nan 8.300 nan 0.000 0.436 129 R N 3.383 123.592 120.500 -0.484 0.000 2.393 129 R HA 0.618 4.958 4.340 0.000 0.000 0.310 129 R C -1.428 174.640 176.300 -0.387 0.000 0.968 129 R CA -0.711 55.110 56.100 -0.466 0.000 0.867 129 R CB 1.696 31.529 30.300 -0.779 0.000 1.124 129 R HN 0.460 nan 8.270 nan 0.000 0.450 130 F N 0.706 120.586 119.950 -0.116 0.000 2.507 130 F HA 0.373 4.900 4.527 0.000 0.000 0.327 130 F C 0.367 176.138 175.800 -0.048 0.000 1.068 130 F CA -0.611 57.351 58.000 -0.063 0.000 0.965 130 F CB 2.024 41.031 39.000 0.012 0.000 1.192 130 F HN 0.421 nan 8.300 nan 0.000 0.476 131 E N 1.670 121.954 120.200 0.141 0.000 2.291 131 E HA 0.242 4.592 4.350 0.000 0.000 0.276 131 E C -1.020 175.636 176.600 0.093 0.000 0.896 131 E CA -0.646 55.809 56.400 0.092 0.000 0.774 131 E CB 0.894 30.611 29.700 0.030 0.000 1.227 131 E HN 0.687 nan 8.360 nan 0.000 0.413 132 N N 3.126 121.868 118.700 0.070 0.000 2.727 132 N HA -0.224 4.516 4.740 0.000 0.000 0.249 132 N C 0.621 176.153 175.510 0.037 0.000 1.048 132 N CA 1.636 54.704 53.050 0.030 0.000 0.714 132 N CB -1.397 37.103 38.487 0.021 0.000 0.959 132 N HN 1.048 nan 8.380 nan 0.000 0.544 133 G N -1.792 107.067 108.800 0.098 0.000 2.168 133 G HA2 -0.318 3.643 3.960 0.000 0.000 0.263 133 G HA3 -0.318 3.643 3.960 0.000 0.000 0.263 133 G C -0.013 175.121 174.900 0.389 0.000 0.977 133 G CA 0.807 46.012 45.100 0.174 0.000 0.659 133 G HN 0.464 nan 8.290 nan 0.000 0.533 134 L N -0.200 121.189 121.223 0.278 0.000 2.323 134 L HA 0.650 4.990 4.340 0.000 0.000 0.265 134 L C 0.690 177.492 176.870 -0.114 0.000 1.012 134 L CA -1.487 53.428 54.840 0.125 0.000 0.820 134 L CB 1.854 43.951 42.059 0.064 0.000 1.334 134 L HN -0.009 nan 8.230 nan 0.000 0.427 135 I N 1.739 122.026 120.570 -0.472 0.000 2.452 135 I HA 0.014 4.185 4.170 0.000 0.000 0.287 135 I C 0.893 176.752 176.117 -0.429 0.000 1.079 135 I CA 0.098 60.862 61.300 -0.893 0.000 1.387 135 I CB 0.931 38.124 38.000 -1.346 0.000 1.404 135 I HN 0.597 nan 8.210 nan 0.000 0.522 136 K N 5.048 125.254 120.400 -0.323 0.000 2.211 136 K HA 0.132 4.452 4.320 0.000 0.000 0.201 136 K C 0.258 176.790 176.600 -0.114 0.000 1.052 136 K CA 1.020 57.226 56.287 -0.136 0.000 0.973 136 K CB 0.354 32.776 32.500 -0.130 0.000 0.766 136 K HN 0.634 nan 8.250 nan 0.000 0.466 137 E N 0.420 120.463 120.200 -0.261 0.000 2.307 137 E HA 0.095 4.445 4.350 0.000 0.000 0.280 137 E C -1.814 174.539 176.600 -0.411 0.000 0.900 137 E CA -0.592 55.654 56.400 -0.256 0.000 0.790 137 E CB 0.990 30.487 29.700 -0.340 0.000 1.261 137 E HN 0.045 nan 8.360 nan 0.000 0.405 138 Q N 4.384 124.002 119.800 -0.302 0.000 2.333 138 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 138 Q C -1.404 174.276 176.000 -0.533 0.000 1.012 138 Q CA -0.493 54.979 55.803 -0.552 0.000 0.824 138 Q CB 1.486 29.985 28.738 -0.399 0.000 1.290 138 Q HN 0.632 nan 8.270 nan 0.000 0.449 139 R N 2.198 122.290 120.500 -0.680 0.000 2.574 139 R HA 0.360 4.700 4.340 0.000 0.000 0.288 139 R C -0.967 175.055 176.300 -0.463 0.000 1.004 139 R CA -0.629 55.015 56.100 -0.761 0.000 0.895 139 R CB 2.250 31.758 30.300 -1.320 0.000 1.191 139 R HN 0.601 nan 8.270 nan 0.000 0.444 140 E N 3.519 123.527 120.200 -0.321 0.000 2.166 140 E HA 0.357 4.707 4.350 0.000 0.000 0.275 140 E C -1.336 175.068 176.600 -0.326 0.000 0.941 140 E CA -0.574 55.670 56.400 -0.259 0.000 0.784 140 E CB 0.904 30.605 29.700 0.001 0.000 1.115 140 E HN 0.332 nan 8.360 nan 0.000 0.399 141 F N 4.798 124.781 119.950 0.054 0.000 2.477 141 F HA 0.414 4.942 4.527 0.000 0.000 0.335 141 F C -0.037 175.829 175.800 0.111 0.000 1.130 141 F CA -0.771 57.312 58.000 0.138 0.000 0.948 141 F CB 1.418 40.514 39.000 0.159 0.000 1.154 141 F HN 0.475 nan 8.300 nan 0.000 0.439 142 M N 0.653 120.380 119.600 0.211 0.000 3.223 142 M HA 0.537 5.017 4.480 0.000 0.000 0.282 142 M C -1.446 174.875 176.300 0.036 0.000 1.346 142 M CA -0.902 54.424 55.300 0.042 0.000 0.789 142 M CB 0.860 33.376 32.600 -0.140 0.000 1.724 142 M HN 0.189 nan 8.290 nan 0.000 0.447 143 N N 0.597 119.274 118.700 -0.037 0.000 2.462 143 N HA 0.470 5.211 4.740 0.000 0.000 0.242 143 N C -2.301 173.144 175.510 -0.109 0.000 1.010 143 N CA -2.068 50.956 53.050 -0.045 0.000 0.939 143 N CB 0.975 39.437 38.487 -0.043 0.000 1.127 143 N HN 0.402 nan 8.380 nan 0.000 0.509 144 P HA -0.050 nan 4.420 nan 0.000 0.221 144 P C 0.949 177.781 177.300 -0.780 0.000 1.145 144 P CA 0.790 63.634 63.100 -0.427 0.000 0.795 144 P CB 0.272 31.704 31.700 -0.446 0.000 0.775 145 C N -0.545 118.449 119.300 -0.510 0.000 2.425 145 C HA -0.081 4.379 4.460 0.000 0.000 0.277 145 C C 2.489 177.408 174.990 -0.118 0.000 1.280 145 C CA 0.783 59.608 59.018 -0.323 0.000 1.744 145 C CB -1.405 26.312 27.740 -0.038 0.000 1.989 145 C HN 0.294 nan 8.230 nan 0.000 0.491 146 E N 0.393 120.557 120.200 -0.059 0.000 2.150 146 E HA -0.201 4.150 4.350 0.000 0.000 0.193 146 E C 2.046 178.741 176.600 0.158 0.000 0.985 146 E CA 0.828 57.281 56.400 0.088 0.000 0.814 146 E CB -0.515 29.256 29.700 0.119 0.000 0.752 146 E HN 0.742 nan 8.360 nan 0.000 0.466 147 Q N -0.415 119.401 119.800 0.026 0.000 2.083 147 Q HA -0.108 4.233 4.340 0.000 0.000 0.198 147 Q C 1.818 177.758 176.000 -0.100 0.000 0.969 147 Q CA 0.654 56.325 55.803 -0.220 0.000 0.838 147 Q CB -0.011 28.477 28.738 -0.418 0.000 0.900 147 Q HN 0.091 nan 8.270 nan 0.000 0.436 148 F N 1.075 120.970 119.950 -0.091 0.000 2.043 148 F HA -0.244 4.283 4.527 0.000 0.000 0.297 148 F C 2.378 178.140 175.800 -0.063 0.000 1.118 148 F CA 1.509 59.458 58.000 -0.085 0.000 1.202 148 F CB -1.018 37.968 39.000 -0.025 0.000 0.965 148 F HN 0.103 nan 8.300 nan 0.000 0.482 149 R N 0.276 120.893 120.500 0.195 0.000 2.103 149 R HA -0.183 4.157 4.340 0.000 0.000 0.242 149 R C 2.419 178.768 176.300 0.081 0.000 1.142 149 R CA 1.857 58.031 56.100 0.124 0.000 0.960 149 R CB -0.800 29.570 30.300 0.116 0.000 0.858 149 R HN 0.440 nan 8.270 nan 0.000 0.439 150 S N 0.528 116.268 115.700 0.067 0.000 2.447 150 S HA -0.061 4.409 4.470 0.000 0.000 0.233 150 S C 1.743 176.309 174.600 -0.057 0.000 1.006 150 S CA 0.878 59.101 58.200 0.038 0.000 0.957 150 S CB -0.113 63.138 63.200 0.086 0.000 0.773 150 S HN 0.277 nan 8.310 nan 0.000 0.507 151 L N 0.737 121.891 121.223 -0.116 0.000 2.607 151 L HA 0.372 4.713 4.340 0.000 0.000 0.228 151 L C 1.690 178.570 176.870 0.016 0.000 1.123 151 L CA 0.232 54.966 54.840 -0.177 0.000 0.890 151 L CB -0.428 41.316 42.059 -0.524 0.000 1.103 151 L HN 0.552 nan 8.230 nan 0.000 0.468 152 G N 1.308 110.133 108.800 0.042 0.000 2.160 152 G HA2 -0.287 3.674 3.960 0.000 0.000 0.251 152 G HA3 -0.287 3.674 3.960 0.000 0.000 0.251 152 G C 0.184 175.128 174.900 0.073 0.000 1.008 152 G CA -0.034 45.110 45.100 0.072 0.000 0.724 152 G HN 0.320 nan 8.290 nan 0.000 0.514 153 I N 0.555 121.156 120.570 0.052 0.000 2.365 153 I HA 0.252 4.422 4.170 0.000 0.000 0.291 153 I C 0.889 176.998 176.117 -0.013 0.000 1.004 153 I CA -0.616 60.681 61.300 -0.004 0.000 1.311 153 I CB 1.354 39.282 38.000 -0.119 0.000 1.401 153 I HN 0.231 nan 8.210 nan 0.000 0.491 154 E N 5.310 125.488 120.200 -0.037 0.000 2.376 154 E HA 0.138 4.489 4.350 0.000 0.000 0.266 154 E C -1.089 175.502 176.600 -0.015 0.000 1.009 154 E CA -0.423 55.971 56.400 -0.010 0.000 0.902 154 E CB 0.939 30.630 29.700 -0.016 0.000 0.972 154 E HN 0.332 nan 8.360 nan 0.000 0.439 155 V N 7.369 127.321 119.914 0.064 0.000 2.385 155 V HA 0.197 4.317 4.120 0.000 0.000 0.269 155 V C -1.916 174.227 176.094 0.083 0.000 1.043 155 V CA -1.609 60.770 62.300 0.133 0.000 0.906 155 V CB 0.656 32.588 31.823 0.181 0.000 0.995 155 V HN 0.783 nan 8.190 nan 0.000 0.467 156 P HA 0.154 nan 4.420 nan 0.000 0.266 156 P C -0.446 176.893 177.300 0.066 0.000 1.193 156 P CA 0.055 63.189 63.100 0.058 0.000 0.770 156 P CB 0.504 32.243 31.700 0.065 0.000 0.836 157 E N 0.258 120.486 120.200 0.047 0.000 2.238 157 E HA 0.446 4.797 4.350 0.000 0.000 0.267 157 E C -1.057 175.564 176.600 0.035 0.000 0.887 157 E CA -1.109 55.316 56.400 0.042 0.000 0.769 157 E CB 1.939 31.659 29.700 0.034 0.000 1.187 157 E HN 0.047 nan 8.360 nan 0.000 0.416 158 V N 3.251 123.185 119.914 0.033 0.000 2.350 158 V HA 0.232 4.352 4.120 0.000 0.000 0.276 158 V C 0.277 176.383 176.094 0.020 0.000 1.028 158 V CA -0.715 61.600 62.300 0.026 0.000 0.860 158 V CB 0.928 32.767 31.823 0.026 0.000 0.990 158 V HN 0.534 nan 8.190 nan 0.000 0.453 159 R N 4.622 125.132 120.500 0.017 0.000 2.449 159 R HA 0.287 4.628 4.340 0.000 0.000 0.296 159 R C -0.005 176.302 176.300 0.011 0.000 1.047 159 R CA -0.089 56.019 56.100 0.014 0.000 1.018 159 R CB 0.659 30.966 30.300 0.012 0.000 0.962 159 R HN 0.560 nan 8.270 nan 0.000 0.428 160 R N 2.732 123.238 120.500 0.009 0.000 3.050 160 R HA 0.126 4.466 4.340 0.000 0.000 0.275 160 R C -0.915 175.388 176.300 0.005 0.000 1.373 160 R CA -0.485 55.619 56.100 0.007 0.000 1.612 160 R CB 0.463 30.766 30.300 0.006 0.000 1.218 160 R HN 0.555 nan 8.270 nan 0.000 0.621 161 D N -0.122 120.281 120.400 0.005 0.000 2.351 161 D HA 0.202 4.842 4.640 0.000 0.000 0.251 161 D C 1.307 177.609 176.300 0.003 0.000 1.137 161 D CA 1.224 55.227 54.000 0.004 0.000 0.879 161 D CB 1.107 41.910 40.800 0.005 0.000 1.181 161 D HN 0.572 nan 8.370 nan 0.000 0.448 162 G N 1.740 110.541 108.800 0.002 0.000 2.212 162 G HA2 -0.319 3.642 3.960 0.000 0.000 0.266 162 G HA3 -0.319 3.642 3.960 0.000 0.000 0.266 162 G C 0.512 175.412 174.900 -0.000 0.000 0.978 162 G CA 0.460 45.561 45.100 0.001 0.000 0.632 162 G HN 0.527 nan 8.290 nan 0.000 0.537 163 L N 0.000 121.223 121.223 0.000 0.000 2.949 163 L HA 0.000 4.340 4.340 0.000 0.000 0.249 163 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 163 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502