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 3juo_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 VRRDGLP 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 0.000 176.600 176.600 -0.001 0.000 1.382 8 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 9 N N 1.274 119.974 118.700 -0.001 0.000 3.298 9 N HA 0.141 4.881 4.740 0.000 0.000 0.292 9 N C -1.150 174.359 175.510 -0.001 0.000 1.271 9 N CA 0.165 53.214 53.050 -0.001 0.000 1.184 9 N CB 0.248 38.734 38.487 -0.001 0.000 1.452 9 N HN 0.552 nan 8.380 nan 0.000 0.534 10 T N -2.460 112.094 114.554 -0.000 0.000 2.918 10 T HA 0.188 4.538 4.350 0.000 0.000 0.283 10 T C 1.544 176.244 174.700 -0.000 0.000 1.001 10 T CA -0.441 61.658 62.100 -0.000 0.000 1.041 10 T CB 1.349 70.218 68.868 0.000 0.000 1.028 10 T HN 0.227 nan 8.240 nan 0.000 0.511 11 S N 0.339 116.039 115.700 -0.001 0.000 2.419 11 S HA -0.140 4.331 4.470 0.000 0.000 0.233 11 S C 1.539 176.139 174.600 -0.001 0.000 1.016 11 S CA 0.676 58.875 58.200 -0.001 0.000 0.974 11 S CB -0.556 62.643 63.200 -0.002 0.000 0.786 11 S HN 0.721 nan 8.310 nan 0.000 0.492 12 E N 1.655 121.856 120.200 0.001 0.000 2.072 12 E HA -0.005 4.346 4.350 0.000 0.000 0.190 12 E C 1.692 178.293 176.600 0.003 0.000 0.982 12 E CA 0.668 57.069 56.400 0.002 0.000 0.803 12 E CB -0.396 29.307 29.700 0.004 0.000 0.755 12 E HN 0.552 nan 8.360 nan 0.000 0.453 13 N N 0.821 119.522 118.700 0.002 0.000 2.331 13 N HA -0.059 4.681 4.740 0.000 0.000 0.180 13 N C 1.744 177.256 175.510 0.002 0.000 1.019 13 N CA 0.485 53.537 53.050 0.002 0.000 0.881 13 N CB -0.080 38.408 38.487 0.001 0.000 0.972 13 N HN 0.147 nan 8.380 nan 0.000 0.435 14 R N 0.569 121.069 120.500 0.001 0.000 2.073 14 R HA 0.071 4.411 4.340 0.000 0.000 0.229 14 R C 2.111 178.410 176.300 -0.001 0.000 1.120 14 R CA 1.089 57.188 56.100 -0.000 0.000 0.967 14 R CB -0.224 30.075 30.300 -0.002 0.000 0.862 14 R HN 0.140 nan 8.270 nan 0.000 0.436 15 A N 1.280 124.099 122.820 -0.002 0.000 1.858 15 A HA -0.220 4.101 4.320 0.000 0.000 0.216 15 A C 2.088 179.672 177.584 0.001 0.000 1.190 15 A CA 1.202 53.237 52.037 -0.004 0.000 0.617 15 A CB -0.503 18.495 19.000 -0.004 0.000 0.827 15 A HN 0.300 nan 8.150 nan 0.000 0.443 16 Q N -0.580 119.223 119.800 0.005 0.000 2.077 16 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 16 Q C 2.244 178.251 176.000 0.012 0.000 0.989 16 Q CA 1.990 57.800 55.803 0.011 0.000 0.853 16 Q CB -0.448 28.296 28.738 0.010 0.000 0.907 16 Q HN 0.495 nan 8.270 nan 0.000 0.418 17 V N 0.783 120.702 119.914 0.009 0.000 2.295 17 V HA -0.308 3.813 4.120 0.000 0.000 0.246 17 V C 2.318 178.421 176.094 0.014 0.000 1.049 17 V CA 1.786 64.092 62.300 0.011 0.000 1.024 17 V CB -1.068 30.759 31.823 0.007 0.000 0.648 17 V HN 0.434 nan 8.190 nan 0.000 0.447 18 A N 0.201 123.026 122.820 0.008 0.000 1.859 18 A HA -0.294 4.027 4.320 0.000 0.000 0.218 18 A C 2.462 180.055 177.584 0.016 0.000 1.209 18 A CA 2.909 54.950 52.037 0.007 0.000 0.639 18 A CB -1.207 17.789 19.000 -0.007 0.000 0.835 18 A HN 0.644 nan 8.150 nan 0.000 0.450 19 A N -0.690 122.134 122.820 0.007 0.000 1.917 19 A HA -0.238 4.082 4.320 0.000 0.000 0.219 19 A C 2.264 179.862 177.584 0.023 0.000 1.182 19 A CA 2.168 54.210 52.037 0.008 0.000 0.633 19 A CB -0.574 18.427 19.000 0.003 0.000 0.819 19 A HN 0.613 nan 8.150 nan 0.000 0.448 20 R N -1.118 119.410 120.500 0.046 0.000 2.083 20 R HA -0.212 4.128 4.340 0.000 0.000 0.237 20 R C 2.645 179.006 176.300 0.102 0.000 1.137 20 R CA 2.340 58.506 56.100 0.110 0.000 0.951 20 R CB -0.549 29.795 30.300 0.073 0.000 0.851 20 R HN 0.600 nan 8.270 nan 0.000 0.434 21 Q N -0.067 119.760 119.800 0.046 0.000 2.079 21 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 21 Q C 1.831 177.807 176.000 -0.041 0.000 0.974 21 Q CA 2.063 57.872 55.803 0.010 0.000 0.840 21 Q CB -1.016 27.729 28.738 0.012 0.000 0.898 21 Q HN 0.833 nan 8.270 nan 0.000 0.430 22 H N 0.795 119.793 119.070 -0.120 0.000 2.326 22 H HA -0.054 4.502 4.556 0.000 0.000 0.301 22 H C 1.936 177.086 175.328 -0.297 0.000 1.081 22 H CA 1.820 57.772 56.048 -0.159 0.000 1.334 22 H CB 0.094 29.782 29.762 -0.122 0.000 1.385 22 H HN 0.510 nan 8.280 nan 0.000 0.504 23 N N 0.628 119.093 118.700 -0.392 0.000 2.104 23 N HA -0.170 4.570 4.740 0.000 0.000 0.190 23 N C 2.013 176.888 175.510 -1.059 0.000 1.024 23 N CA 1.175 53.607 53.050 -1.030 0.000 0.853 23 N CB -0.440 37.295 38.487 -1.254 0.000 1.008 23 N HN 0.394 nan 8.380 nan 0.000 0.424 24 R N 1.260 121.302 120.500 -0.764 0.000 2.091 24 R HA -0.158 4.182 4.340 0.000 0.000 0.238 24 R C 2.336 178.366 176.300 -0.450 0.000 1.136 24 R CA 2.121 57.832 56.100 -0.648 0.000 0.959 24 R CB -0.146 30.044 30.300 -0.183 0.000 0.856 24 R HN 0.301 nan 8.270 nan 0.000 0.437 25 K N 0.681 120.864 120.400 -0.363 0.000 2.097 25 K HA -0.082 4.239 4.320 0.000 0.000 0.206 25 K C 1.903 178.321 176.600 -0.303 0.000 1.049 25 K CA 1.512 57.630 56.287 -0.282 0.000 0.933 25 K CB -0.595 31.763 32.500 -0.237 0.000 0.717 25 K HN 0.120 nan 8.250 nan 0.000 0.442 26 I N 1.191 121.525 120.570 -0.393 0.000 2.286 26 I HA -0.176 3.994 4.170 0.000 0.000 0.248 26 I C 2.414 178.365 176.117 -0.277 0.000 1.115 26 I CA 0.990 62.131 61.300 -0.266 0.000 1.392 26 I CB -1.005 36.917 38.000 -0.131 0.000 1.065 26 I HN 0.111 nan 8.210 nan 0.000 0.418 27 V N 1.020 120.659 119.914 -0.459 0.000 2.343 27 V HA -0.231 3.889 4.120 0.000 0.000 0.247 27 V C 2.501 178.366 176.094 -0.381 0.000 1.051 27 V CA 1.604 63.496 62.300 -0.681 0.000 1.036 27 V CB -0.645 30.671 31.823 -0.845 0.000 0.654 27 V HN 0.426 nan 8.190 nan 0.000 0.451 28 E N -0.232 119.827 120.200 -0.235 0.000 2.072 28 E HA -0.289 4.061 4.350 0.000 0.000 0.191 28 E C 2.241 178.888 176.600 0.079 0.000 0.985 28 E CA 1.378 57.757 56.400 -0.035 0.000 0.801 28 E CB -0.138 29.530 29.700 -0.054 0.000 0.750 28 E HN 0.671 nan 8.360 nan 0.000 0.452 29 Q N 0.203 119.992 119.800 -0.017 0.000 2.084 29 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 29 Q C 2.063 178.111 176.000 0.080 0.000 0.978 29 Q CA 1.271 57.089 55.803 0.025 0.000 0.844 29 Q CB -0.187 28.533 28.738 -0.030 0.000 0.898 29 Q HN 0.342 nan 8.270 nan 0.000 0.426 30 Y N -0.060 120.177 120.300 -0.106 0.000 2.128 30 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 30 Y C 2.009 177.892 175.900 -0.028 0.000 1.154 30 Y CA 1.584 59.645 58.100 -0.066 0.000 1.149 30 Y CB 0.097 38.453 38.460 -0.173 0.000 0.976 30 Y HN 0.193 nan 8.280 nan 0.000 0.505 31 M N -0.863 118.819 119.600 0.136 0.000 2.319 31 M HA -0.142 4.339 4.480 0.000 0.000 0.265 31 M C 1.218 177.506 176.300 -0.020 0.000 1.068 31 M CA 1.504 56.781 55.300 -0.039 0.000 1.118 31 M CB -0.983 31.470 32.600 -0.244 0.000 1.395 31 M HN 0.406 nan 8.290 nan 0.000 0.435 32 H N -0.722 118.407 119.070 0.099 0.000 2.529 32 H HA 0.198 4.754 4.556 0.000 0.000 0.277 32 H C -0.023 175.352 175.328 0.079 0.000 1.004 32 H CA 0.092 56.194 56.048 0.090 0.000 1.167 32 H CB 0.234 30.015 29.762 0.032 0.000 1.445 32 H HN 0.153 nan 8.280 nan 0.000 0.554 33 T N 2.236 116.880 114.554 0.149 0.000 2.834 33 T HA 0.296 4.646 4.350 0.000 0.000 0.298 33 T C 0.677 175.433 174.700 0.094 0.000 0.966 33 T CA 0.046 62.200 62.100 0.090 0.000 1.141 33 T CB 1.183 70.063 68.868 0.021 0.000 0.905 33 T HN 0.269 nan 8.240 nan 0.000 0.535 34 R N 1.062 121.605 120.500 0.072 0.000 2.808 34 R HA 0.644 4.984 4.340 0.000 0.000 0.272 34 R C 0.890 177.218 176.300 0.046 0.000 0.995 34 R CA -0.339 55.795 56.100 0.056 0.000 0.917 34 R CB 1.886 32.212 30.300 0.043 0.000 1.217 34 R HN 0.860 nan 8.270 nan 0.000 0.471 35 G N 1.449 110.275 108.800 0.042 0.000 2.596 35 G HA2 -0.409 3.552 3.960 0.000 0.000 0.295 35 G HA3 -0.409 3.552 3.960 0.000 0.000 0.295 35 G C 0.599 175.522 174.900 0.038 0.000 1.240 35 G CA 0.758 45.880 45.100 0.036 0.000 0.985 35 G HN 0.729 nan 8.290 nan 0.000 0.555 36 E N 0.575 120.795 120.200 0.033 0.000 2.204 36 E HA 0.108 4.459 4.350 0.000 0.000 0.195 36 E C 2.870 179.496 176.600 0.044 0.000 0.990 36 E CA 1.457 57.878 56.400 0.035 0.000 0.821 36 E CB -0.275 29.442 29.700 0.029 0.000 0.750 36 E HN 0.821 nan 8.360 nan 0.000 0.477 37 A N 1.256 124.102 122.820 0.044 0.000 2.125 37 A HA -0.155 4.165 4.320 0.000 0.000 0.219 37 A C 1.892 179.512 177.584 0.060 0.000 1.156 37 A CA 0.894 52.961 52.037 0.049 0.000 0.671 37 A CB -0.330 18.695 19.000 0.041 0.000 0.794 37 A HN 0.088 nan 8.150 nan 0.000 0.459 38 R N -0.401 120.133 120.500 0.057 0.000 2.159 38 R HA -0.074 4.267 4.340 0.000 0.000 0.237 38 R C 1.541 177.896 176.300 0.092 0.000 1.131 38 R CA 1.314 57.452 56.100 0.063 0.000 0.982 38 R CB -0.479 29.856 30.300 0.059 0.000 0.868 38 R HN 0.534 nan 8.270 nan 0.000 0.453 39 L N 0.364 121.642 121.223 0.090 0.000 2.376 39 L HA -0.105 4.235 4.340 0.000 0.000 0.219 39 L C 1.605 178.610 176.870 0.224 0.000 1.133 39 L CA 1.160 56.064 54.840 0.107 0.000 0.816 39 L CB -0.131 41.971 42.059 0.072 0.000 0.933 39 L HN 0.120 nan 8.230 nan 0.000 0.449 40 K N -0.531 119.990 120.400 0.201 0.000 2.358 40 K HA 0.075 4.395 4.320 0.000 0.000 0.197 40 K C 1.784 178.469 176.600 0.142 0.000 1.025 40 K CA -0.197 56.207 56.287 0.194 0.000 1.104 40 K CB 0.380 32.931 32.500 0.086 0.000 0.855 40 K HN 0.101 nan 8.250 nan 0.000 0.531 41 R N 1.338 121.953 120.500 0.193 0.000 2.193 41 R HA -0.135 4.206 4.340 0.000 0.000 0.229 41 R C 2.195 178.677 176.300 0.303 0.000 1.110 41 R CA 1.354 57.553 56.100 0.165 0.000 0.988 41 R CB -0.129 30.217 30.300 0.076 0.000 0.871 41 R HN 0.408 nan 8.270 nan 0.000 0.458 42 H N -0.292 118.894 119.070 0.192 0.000 2.489 42 H HA -0.105 4.451 4.556 0.000 0.000 0.293 42 H C 1.656 177.155 175.328 0.285 0.000 1.066 42 H CA 0.864 57.041 56.048 0.215 0.000 1.305 42 H CB -0.508 29.279 29.762 0.043 0.000 1.386 42 H HN 0.274 nan 8.280 nan 0.000 0.551 43 L N 0.700 121.762 121.223 -0.270 0.000 2.456 43 L HA -0.034 4.306 4.340 0.000 0.000 0.224 43 L C 2.150 179.043 176.870 0.039 0.000 1.148 43 L CA 0.303 55.047 54.840 -0.161 0.000 0.825 43 L CB -0.168 41.769 42.059 -0.204 0.000 0.937 43 L HN 0.222 nan 8.230 nan 0.000 0.450 44 L N -1.538 119.767 121.223 0.137 0.000 2.558 44 L HA 0.068 4.409 4.340 0.000 0.000 0.225 44 L C 0.452 177.290 176.870 -0.054 0.000 1.128 44 L CA 0.096 54.963 54.840 0.045 0.000 0.868 44 L CB -0.158 41.913 42.059 0.021 0.000 1.006 44 L HN 0.052 nan 8.230 nan 0.000 0.454 45 F N 0.025 119.994 119.950 0.030 0.000 2.403 45 F HA 0.238 4.766 4.527 0.000 0.000 0.326 45 F C 1.345 177.149 175.800 0.006 0.000 1.081 45 F CA -0.952 57.054 58.000 0.010 0.000 1.041 45 F CB 1.049 40.071 39.000 0.038 0.000 1.234 45 F HN -0.152 nan 8.300 nan 0.000 0.503 46 T N -2.226 112.438 114.554 0.183 0.000 2.813 46 T HA 0.093 4.443 4.350 0.000 0.000 0.297 46 T C 1.025 175.800 174.700 0.126 0.000 1.036 46 T CA -0.559 61.609 62.100 0.113 0.000 1.044 46 T CB 0.981 69.890 68.868 0.069 0.000 0.993 46 T HN 0.792 nan 8.240 nan 0.000 0.535 47 E N 0.776 121.026 120.200 0.083 0.000 2.114 47 E HA -0.236 4.114 4.350 0.000 0.000 0.199 47 E C 1.034 177.669 176.600 0.058 0.000 1.008 47 E CA 1.745 58.185 56.400 0.067 0.000 0.810 47 E CB -0.083 29.645 29.700 0.047 0.000 0.739 47 E HN 0.873 nan 8.360 nan 0.000 0.456 48 D N -0.885 119.547 120.400 0.053 0.000 2.427 48 D HA 0.094 4.735 4.640 0.000 0.000 0.224 48 D C 0.436 176.765 176.300 0.048 0.000 1.157 48 D CA -0.083 53.939 54.000 0.037 0.000 0.828 48 D CB -0.194 40.621 40.800 0.026 0.000 0.974 48 D HN 0.106 nan 8.370 nan 0.000 0.498 49 G N -0.150 108.706 108.800 0.094 0.000 2.554 49 G HA2 0.404 4.364 3.960 0.000 0.000 0.238 49 G HA3 0.404 4.364 3.960 0.000 0.000 0.238 49 G C -0.320 174.624 174.900 0.073 0.000 1.259 49 G CA -0.254 44.949 45.100 0.171 0.000 0.843 49 G HN 0.139 nan 8.290 nan 0.000 0.582 50 V N 0.774 120.752 119.914 0.106 0.000 2.656 50 V HA 0.868 4.988 4.120 0.000 0.000 0.307 50 V C 0.646 176.796 176.094 0.092 0.000 1.051 50 V CA -0.020 62.305 62.300 0.041 0.000 0.893 50 V CB 1.657 33.527 31.823 0.079 0.000 0.999 50 V HN 1.181 nan 8.190 nan 0.000 0.426 51 G N 0.988 109.795 108.800 0.011 0.000 2.733 51 G HA2 0.926 4.887 3.960 0.000 0.000 0.288 51 G HA3 0.926 4.887 3.960 0.000 0.000 0.288 51 G C -0.358 174.623 174.900 0.136 0.000 1.373 51 G CA -0.167 44.985 45.100 0.086 0.000 0.895 51 G HN 1.468 nan 8.290 nan 0.000 0.479 52 G N -1.648 107.271 108.800 0.200 0.000 2.340 52 G HA2 0.478 4.438 3.960 0.000 0.000 0.282 52 G HA3 0.478 4.438 3.960 0.000 0.000 0.282 52 G C -1.981 173.104 174.900 0.309 0.000 1.312 52 G CA -0.202 45.019 45.100 0.201 0.000 0.942 52 G HN 1.587 nan 8.290 nan 0.000 0.495 53 L N 0.496 121.837 121.223 0.196 0.000 2.287 53 L HA 0.699 5.039 4.340 0.000 0.000 0.287 53 L C 0.436 177.359 176.870 0.088 0.000 1.022 53 L CA -0.737 54.203 54.840 0.167 0.000 0.814 53 L CB 0.930 43.072 42.059 0.138 0.000 1.217 53 L HN 0.712 nan 8.230 nan 0.000 0.420 54 W N 3.042 124.161 121.300 -0.301 0.000 3.211 54 W HA 0.111 4.772 4.660 0.000 0.000 0.292 54 W C 0.010 176.444 176.519 -0.142 0.000 1.268 54 W CA 0.260 57.414 57.345 -0.319 0.000 1.702 54 W CB 0.491 29.528 29.460 -0.705 0.000 1.092 54 W HN 0.583 nan 8.180 nan 0.000 0.643 55 T N -0.739 113.860 114.554 0.075 0.000 2.912 55 T HA 0.409 4.759 4.350 0.000 0.000 0.326 55 T C -0.071 174.667 174.700 0.064 0.000 1.080 55 T CA -0.367 61.799 62.100 0.110 0.000 1.000 55 T CB 1.466 70.434 68.868 0.167 0.000 1.008 55 T HN -0.120 nan 8.240 nan 0.000 0.473 56 T N -0.809 113.770 114.554 0.041 0.000 2.907 56 T HA 0.471 4.821 4.350 0.000 0.000 0.290 56 T C 0.819 175.567 174.700 0.079 0.000 1.066 56 T CA -0.429 61.702 62.100 0.052 0.000 1.012 56 T CB 1.669 70.551 68.868 0.025 0.000 1.184 56 T HN 0.413 nan 8.240 nan 0.000 0.522 57 D N 0.553 121.037 120.400 0.139 0.000 2.178 57 D HA -0.166 4.474 4.640 0.000 0.000 0.201 57 D C 2.047 178.423 176.300 0.127 0.000 0.980 57 D CA 1.485 55.611 54.000 0.209 0.000 0.842 57 D CB -0.287 40.727 40.800 0.357 0.000 0.948 57 D HN 0.524 nan 8.370 nan 0.000 0.472 58 S N -1.112 114.635 115.700 0.079 0.000 2.428 58 S HA 0.156 4.626 4.470 0.000 0.000 0.230 58 S C 2.115 176.730 174.600 0.025 0.000 1.014 58 S CA 0.797 59.021 58.200 0.040 0.000 0.957 58 S CB -0.555 62.651 63.200 0.010 0.000 0.784 58 S HN 0.775 nan 8.310 nan 0.000 0.499 59 G N -0.176 108.637 108.800 0.022 0.000 2.195 59 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 59 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 59 G C -0.146 174.735 174.900 -0.031 0.000 0.984 59 G CA 0.141 45.250 45.100 0.014 0.000 0.633 59 G HN 0.554 nan 8.290 nan 0.000 0.525 60 Q N 0.706 120.463 119.800 -0.071 0.000 2.282 60 Q HA 0.534 4.874 4.340 0.000 0.000 0.260 60 Q C -2.475 173.374 176.000 -0.251 0.000 0.964 60 Q CA -2.218 53.497 55.803 -0.147 0.000 0.880 60 Q CB 1.682 30.342 28.738 -0.129 0.000 1.286 60 Q HN 0.180 nan 8.270 nan 0.000 0.445 61 P HA 0.089 nan 4.420 nan 0.000 0.265 61 P C -0.246 176.729 177.300 -0.541 0.000 1.193 61 P CA 0.289 62.933 63.100 -0.760 0.000 0.765 61 P CB 0.388 31.105 31.700 -1.639 0.000 0.823 62 I N 2.349 122.678 120.570 -0.402 0.000 2.260 62 I HA 0.225 4.395 4.170 0.000 0.000 0.297 62 I C 0.627 176.544 176.117 -0.334 0.000 1.143 62 I CA -0.157 60.964 61.300 -0.298 0.000 1.271 62 I CB -0.059 37.836 38.000 -0.175 0.000 1.461 62 I HN 0.283 nan 8.210 nan 0.000 0.530 63 A N 7.954 130.556 122.820 -0.363 0.000 2.249 63 A HA 0.703 5.023 4.320 0.000 0.000 0.314 63 A C -0.359 177.111 177.584 -0.191 0.000 1.290 63 A CA -0.460 51.433 52.037 -0.240 0.000 0.893 63 A CB 0.216 19.074 19.000 -0.237 0.000 1.165 63 A HN 0.634 nan 8.150 nan 0.000 0.530 64 I N 2.757 123.208 120.570 -0.198 0.000 2.315 64 I HA 0.332 4.502 4.170 0.000 0.000 0.291 64 I C 0.467 176.489 176.117 -0.157 0.000 1.006 64 I CA 0.025 61.180 61.300 -0.242 0.000 1.265 64 I CB 1.147 38.907 38.000 -0.400 0.000 1.387 64 I HN 0.596 nan 8.210 nan 0.000 0.475 65 R N 4.679 125.108 120.500 -0.120 0.000 2.393 65 R HA 0.752 5.092 4.340 0.000 0.000 0.310 65 R C -0.074 176.182 176.300 -0.074 0.000 0.968 65 R CA -0.721 55.334 56.100 -0.075 0.000 0.867 65 R CB 1.780 32.051 30.300 -0.048 0.000 1.124 65 R HN 0.911 nan 8.270 nan 0.000 0.450 66 G N 1.552 110.317 108.800 -0.059 0.000 2.785 66 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 66 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 66 G C 0.220 175.088 174.900 -0.053 0.000 1.155 66 G CA -0.510 44.570 45.100 -0.034 0.000 0.760 66 G HN 0.710 nan 8.290 nan 0.000 0.624 67 R N 1.003 121.508 120.500 0.008 0.000 2.083 67 R HA -0.078 4.262 4.340 0.000 0.000 0.237 67 R C 3.111 179.473 176.300 0.104 0.000 1.137 67 R CA 3.098 59.243 56.100 0.075 0.000 0.951 67 R CB -0.441 29.940 30.300 0.135 0.000 0.851 67 R HN 1.001 nan 8.270 nan 0.000 0.434 68 E N 1.232 121.470 120.200 0.063 0.000 2.058 68 E HA -0.258 4.093 4.350 0.000 0.000 0.194 68 E C 1.898 178.464 176.600 -0.056 0.000 0.997 68 E CA 1.927 58.335 56.400 0.014 0.000 0.801 68 E CB -0.392 29.316 29.700 0.013 0.000 0.746 68 E HN 0.317 nan 8.360 nan 0.000 0.450 69 K N -0.371 119.995 120.400 -0.057 0.000 2.147 69 K HA 0.137 4.457 4.320 0.000 0.000 0.205 69 K C 2.179 178.725 176.600 -0.091 0.000 1.049 69 K CA 0.902 57.143 56.287 -0.077 0.000 0.936 69 K CB -0.202 32.245 32.500 -0.089 0.000 0.722 69 K HN 0.377 nan 8.250 nan 0.000 0.446 70 L N -0.611 120.535 121.223 -0.128 0.000 2.056 70 L HA -0.101 4.239 4.340 0.000 0.000 0.207 70 L C 2.336 179.141 176.870 -0.109 0.000 1.078 70 L CA 1.360 56.110 54.840 -0.150 0.000 0.749 70 L CB -0.751 41.108 42.059 -0.333 0.000 0.901 70 L HN 0.378 nan 8.230 nan 0.000 0.433 71 G N -0.402 108.235 108.800 -0.272 0.000 2.446 71 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 71 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 71 G C 1.417 176.163 174.900 -0.258 0.000 1.168 71 G CA 0.778 45.489 45.100 -0.649 0.000 0.771 71 G HN 0.402 nan 8.290 nan 0.000 0.551 72 E N -0.650 119.471 120.200 -0.131 0.000 2.072 72 E HA -0.120 4.230 4.350 0.000 0.000 0.191 72 E C 2.183 178.807 176.600 0.041 0.000 0.985 72 E CA 0.993 57.368 56.400 -0.042 0.000 0.801 72 E CB -0.203 29.479 29.700 -0.029 0.000 0.750 72 E HN 0.657 nan 8.360 nan 0.000 0.452 73 H N 0.316 119.360 119.070 -0.043 0.000 2.423 73 H HA 0.009 4.566 4.556 0.000 0.000 0.297 73 H C 1.841 177.255 175.328 0.144 0.000 1.075 73 H CA 1.378 57.444 56.048 0.030 0.000 1.342 73 H CB 0.009 29.743 29.762 -0.047 0.000 1.395 73 H HN 0.164 nan 8.280 nan 0.000 0.530 74 A N -0.061 122.829 122.820 0.116 0.000 1.940 74 A HA -0.155 4.166 4.320 0.000 0.000 0.219 74 A C 2.594 180.205 177.584 0.045 0.000 1.176 74 A CA 1.704 53.789 52.037 0.079 0.000 0.631 74 A CB -0.946 18.089 19.000 0.057 0.000 0.814 74 A HN 0.338 nan 8.150 nan 0.000 0.446 75 V N -2.093 117.841 119.914 0.033 0.000 2.295 75 V HA -0.273 3.847 4.120 0.000 0.000 0.246 75 V C 2.188 178.303 176.094 0.035 0.000 1.049 75 V CA 1.951 64.267 62.300 0.026 0.000 1.024 75 V CB -1.015 30.820 31.823 0.020 0.000 0.648 75 V HN 0.897 nan 8.190 nan 0.000 0.447 76 W N 0.581 121.793 121.300 -0.147 0.000 2.363 76 W HA -0.217 4.444 4.660 0.000 0.000 0.296 76 W C 2.816 179.227 176.519 -0.181 0.000 1.212 76 W CA 1.792 59.026 57.345 -0.184 0.000 1.260 76 W CB -0.253 29.053 29.460 -0.257 0.000 1.131 76 W HN 0.147 nan 8.180 nan 0.000 0.530 77 S N 0.041 115.723 115.700 -0.030 0.000 2.402 77 S HA -0.177 4.294 4.470 0.000 0.000 0.229 77 S C 1.799 176.356 174.600 -0.071 0.000 1.021 77 S CA 1.393 59.558 58.200 -0.058 0.000 0.974 77 S CB -0.618 62.656 63.200 0.122 0.000 0.800 77 S HN 0.253 nan 8.310 nan 0.000 0.484 78 L N 1.738 122.926 121.223 -0.058 0.000 2.141 78 L HA 0.010 4.350 4.340 0.000 0.000 0.209 78 L C 2.295 179.101 176.870 -0.106 0.000 1.094 78 L CA 1.706 56.523 54.840 -0.038 0.000 0.763 78 L CB -0.715 41.336 42.059 -0.013 0.000 0.908 78 L HN 0.361 nan 8.230 nan 0.000 0.437 79 Q N -2.039 117.639 119.800 -0.204 0.000 2.046 79 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 79 Q C 2.351 178.126 176.000 -0.375 0.000 0.975 79 Q CA 1.977 57.626 55.803 -0.256 0.000 0.836 79 Q CB -0.350 28.220 28.738 -0.281 0.000 0.896 79 Q HN 0.527 nan 8.270 nan 0.000 0.428 80 C N -0.465 118.442 119.300 -0.656 0.000 2.467 80 C HA 0.030 4.490 4.460 0.000 0.000 0.279 80 C C 0.658 175.099 174.990 -0.914 0.000 1.347 80 C CA 0.045 58.532 59.018 -0.886 0.000 1.748 80 C CB -0.419 26.440 27.740 -1.469 0.000 1.977 80 C HN 0.274 nan 8.230 nan 0.000 0.501 81 F N 1.030 120.867 119.950 -0.189 0.000 2.550 81 F HA 0.314 4.841 4.527 0.000 0.000 0.348 81 F C -1.703 174.099 175.800 0.003 0.000 1.219 81 F CA -1.694 56.274 58.000 -0.054 0.000 1.203 81 F CB 0.439 39.356 39.000 -0.138 0.000 1.436 81 F HN 0.028 nan 8.300 nan 0.000 0.541 82 P HA -0.080 nan 4.420 nan 0.000 0.225 82 P C 0.423 177.778 177.300 0.090 0.000 1.156 82 P CA 1.229 64.365 63.100 0.061 0.000 0.787 82 P CB 0.250 31.956 31.700 0.010 0.000 0.802 83 D N -3.262 117.219 120.400 0.135 0.000 2.650 83 D HA -0.039 4.602 4.640 0.000 0.000 0.265 83 D C -0.232 176.117 176.300 0.082 0.000 1.339 83 D CA -0.861 53.189 54.000 0.085 0.000 0.816 83 D CB -1.067 39.761 40.800 0.045 0.000 1.091 83 D HN 0.134 nan 8.370 nan 0.000 0.483 84 W N 2.446 123.698 121.300 -0.081 0.000 2.347 84 W HA 0.291 4.951 4.660 0.000 0.000 0.333 84 W C -0.694 175.638 176.519 -0.311 0.000 1.383 84 W CA 0.051 57.264 57.345 -0.221 0.000 1.283 84 W CB 1.002 30.266 29.460 -0.326 0.000 1.253 84 W HN -0.095 nan 8.180 nan 0.000 0.563 85 V N 4.534 123.846 119.914 -1.003 0.000 2.735 85 V HA 0.552 4.672 4.120 0.000 0.000 0.310 85 V C -1.191 174.286 176.094 -1.028 0.000 1.061 85 V CA -1.460 60.381 62.300 -0.764 0.000 0.913 85 V CB 1.196 32.791 31.823 -0.378 0.000 1.005 85 V HN 0.544 nan 8.190 nan 0.000 0.428 86 W N 2.262 123.334 121.300 -0.380 0.000 2.376 86 W HA 0.747 5.407 4.660 0.000 0.000 0.322 86 W C 0.607 176.987 176.519 -0.231 0.000 1.160 86 W CA 0.142 57.318 57.345 -0.282 0.000 1.218 86 W CB 1.980 31.345 29.460 -0.158 0.000 1.205 86 W HN 0.978 nan 8.180 nan 0.000 0.559 87 T N -2.225 112.384 114.554 0.091 0.000 2.804 87 T HA 0.285 4.635 4.350 0.000 0.000 0.290 87 T C -0.280 174.462 174.700 0.070 0.000 1.099 87 T CA -0.846 61.275 62.100 0.034 0.000 1.011 87 T CB 1.485 70.343 68.868 -0.017 0.000 1.291 87 T HN 0.530 nan 8.240 nan 0.000 0.523 88 D N 0.293 120.725 120.400 0.054 0.000 2.686 88 D HA -0.136 4.504 4.640 0.000 0.000 0.235 88 D C -0.397 175.942 176.300 0.064 0.000 1.160 88 D CA 0.485 54.523 54.000 0.063 0.000 0.645 88 D CB -1.079 39.770 40.800 0.082 0.000 1.039 88 D HN 0.590 nan 8.370 nan 0.000 0.423 89 I N 0.763 121.358 120.570 0.041 0.000 2.496 89 I HA 0.015 4.185 4.170 0.000 0.000 0.285 89 I C 0.873 176.987 176.117 -0.005 0.000 1.080 89 I CA 0.549 61.859 61.300 0.017 0.000 1.404 89 I CB 0.739 38.719 38.000 -0.033 0.000 1.403 89 I HN -0.101 nan 8.210 nan 0.000 0.539 90 Q N 6.745 126.529 119.800 -0.026 0.000 2.275 90 Q HA 0.534 4.874 4.340 0.000 0.000 0.266 90 Q C -1.169 174.654 176.000 -0.296 0.000 1.002 90 Q CA -0.529 55.166 55.803 -0.181 0.000 0.761 90 Q CB 2.720 31.345 28.738 -0.189 0.000 1.255 90 Q HN 0.550 nan 8.270 nan 0.000 0.446 91 I N 2.835 123.219 120.570 -0.310 0.000 2.353 91 I HA 0.365 4.535 4.170 0.000 0.000 0.293 91 I C -0.797 175.131 176.117 -0.315 0.000 0.992 91 I CA -0.524 60.680 61.300 -0.160 0.000 1.268 91 I CB 0.688 38.674 38.000 -0.024 0.000 1.387 91 I HN 0.445 nan 8.210 nan 0.000 0.478 92 F N 4.358 124.459 119.950 0.252 0.000 2.375 92 F HA 0.370 4.897 4.527 0.000 0.000 0.361 92 F C 0.564 176.455 175.800 0.151 0.000 1.117 92 F CA -0.740 57.371 58.000 0.185 0.000 1.037 92 F CB 0.934 40.040 39.000 0.177 0.000 1.192 92 F HN 0.428 nan 8.300 nan 0.000 0.452 93 E N 1.242 121.521 120.200 0.132 0.000 2.392 93 E HA 0.380 4.731 4.350 0.000 0.000 0.259 93 E C 0.203 176.710 176.600 -0.156 0.000 1.108 93 E CA -0.287 55.944 56.400 -0.282 0.000 0.916 93 E CB 1.070 30.665 29.700 -0.174 0.000 0.989 93 E HN 0.651 nan 8.360 nan 0.000 0.432 94 T N -2.154 112.235 114.554 -0.275 0.000 2.858 94 T HA 0.039 4.389 4.350 0.000 0.000 0.285 94 T C 1.004 175.641 174.700 -0.104 0.000 1.052 94 T CA -0.823 61.207 62.100 -0.116 0.000 1.009 94 T CB 1.367 70.193 68.868 -0.070 0.000 1.241 94 T HN 0.494 nan 8.240 nan 0.000 0.542 95 Q N 0.436 120.196 119.800 -0.068 0.000 2.297 95 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 95 Q C 0.081 176.073 176.000 -0.013 0.000 0.981 95 Q CA 1.414 57.193 55.803 -0.041 0.000 0.876 95 Q CB -0.687 28.028 28.738 -0.038 0.000 0.921 95 Q HN 0.731 nan 8.270 nan 0.000 0.446 96 D N 2.356 122.764 120.400 0.012 0.000 2.347 96 D HA 0.137 4.777 4.640 0.000 0.000 0.235 96 D C -1.791 174.541 176.300 0.053 0.000 1.149 96 D CA -2.444 51.609 54.000 0.089 0.000 0.850 96 D CB 1.598 42.538 40.800 0.232 0.000 1.061 96 D HN -0.036 nan 8.370 nan 0.000 0.487 97 P HA -0.046 nan 4.420 nan 0.000 0.228 97 P C 0.341 177.721 177.300 0.133 0.000 1.151 97 P CA 0.506 63.622 63.100 0.026 0.000 0.770 97 P CB 0.413 32.135 31.700 0.037 0.000 0.786 98 N N -1.861 116.958 118.700 0.200 0.000 2.235 98 N HA 0.019 4.759 4.740 0.000 0.000 0.209 98 N C -0.556 175.233 175.510 0.465 0.000 1.122 98 N CA 0.181 53.416 53.050 0.308 0.000 0.845 98 N CB 0.170 38.789 38.487 0.221 0.000 1.004 98 N HN 0.211 nan 8.380 nan 0.000 0.499 99 W N 0.748 122.178 121.300 0.218 0.000 2.968 99 W HA 0.392 5.052 4.660 0.001 0.000 0.337 99 W C -1.888 174.654 176.519 0.039 0.000 1.060 99 W CA -1.062 56.391 57.345 0.179 0.000 1.240 99 W CB 0.316 29.823 29.460 0.078 0.000 1.370 99 W HN -0.267 nan 8.180 nan 0.000 0.459 100 F N 3.678 123.926 119.950 0.496 0.000 2.563 100 F HA 0.539 5.066 4.527 0.000 0.000 0.316 100 F C -0.588 175.357 175.800 0.243 0.000 1.076 100 F CA -0.736 57.486 58.000 0.371 0.000 0.921 100 F CB 1.368 40.536 39.000 0.280 0.000 1.209 100 F HN 0.071 nan 8.300 nan 0.000 0.462 101 W N 1.398 123.012 121.300 0.523 0.000 2.706 101 W HA 0.798 5.458 4.660 0.001 0.000 0.346 101 W C -1.294 175.551 176.519 0.544 0.000 1.071 101 W CA -0.839 56.787 57.345 0.467 0.000 1.206 101 W CB 1.722 31.334 29.460 0.253 0.000 1.413 101 W HN 0.133 nan 8.180 nan 0.000 0.542 102 V N 1.483 121.818 119.914 0.702 0.000 2.709 102 V HA 0.361 4.481 4.120 0.000 0.000 0.308 102 V C -0.759 175.636 176.094 0.502 0.000 1.062 102 V CA -1.256 61.352 62.300 0.512 0.000 0.901 102 V CB 1.712 33.744 31.823 0.348 0.000 1.003 102 V HN 0.542 nan 8.190 nan 0.000 0.425 103 E N 3.388 123.851 120.200 0.437 0.000 2.187 103 E HA 0.718 5.068 4.350 0.000 0.000 0.268 103 E C -0.807 175.908 176.600 0.191 0.000 0.896 103 E CA -0.373 56.231 56.400 0.339 0.000 0.766 103 E CB 1.766 31.732 29.700 0.442 0.000 1.142 103 E HN 0.999 nan 8.360 nan 0.000 0.408 104 C N 1.901 121.263 119.300 0.104 0.000 3.314 104 C HA 0.697 5.157 4.460 0.000 0.000 0.344 104 C C -0.714 174.368 174.990 0.153 0.000 1.461 104 C CA -1.014 58.080 59.018 0.127 0.000 1.249 104 C CB 1.130 28.957 27.740 0.145 0.000 1.632 104 C HN 0.816 nan 8.230 nan 0.000 0.452 105 R N 0.266 120.907 120.500 0.235 0.000 2.893 105 R HA 0.832 5.172 4.340 0.000 0.000 0.245 105 R C -0.160 176.376 176.300 0.393 0.000 1.192 105 R CA -0.135 56.161 56.100 0.327 0.000 1.077 105 R CB 1.825 32.227 30.300 0.170 0.000 1.253 105 R HN 1.240 nan 8.270 nan 0.000 0.505 106 G N -0.076 108.904 108.800 0.299 0.000 2.718 106 G HA2 0.435 4.395 3.960 0.000 0.000 0.295 106 G HA3 0.435 4.395 3.960 0.000 0.000 0.295 106 G C -1.754 172.758 174.900 -0.647 0.000 1.421 106 G CA -0.321 44.583 45.100 -0.325 0.000 0.902 106 G HN 0.471 nan 8.290 nan 0.000 0.501 107 E N -0.412 119.021 120.200 -1.278 0.000 2.366 107 E HA 0.679 5.029 4.350 0.000 0.000 0.278 107 E C -0.267 175.801 176.600 -0.887 0.000 0.923 107 E CA -0.449 55.467 56.400 -0.807 0.000 0.761 107 E CB 2.421 31.884 29.700 -0.394 0.000 1.231 107 E HN 1.365 nan 8.360 nan 0.000 0.443 108 G N 0.891 109.583 108.800 -0.181 0.000 2.315 108 G HA2 0.468 4.429 3.960 0.000 0.000 0.294 108 G HA3 0.468 4.429 3.960 0.000 0.000 0.294 108 G C -1.288 173.803 174.900 0.317 0.000 1.300 108 G CA -0.333 44.829 45.100 0.104 0.000 0.843 108 G HN 0.639 nan 8.290 nan 0.000 0.527 109 A N -0.526 122.439 122.820 0.242 0.000 2.462 109 A HA 0.600 4.920 4.320 0.000 0.000 0.243 109 A C 0.081 177.814 177.584 0.249 0.000 1.076 109 A CA 0.179 52.328 52.037 0.188 0.000 0.773 109 A CB 0.296 19.349 19.000 0.088 0.000 1.010 109 A HN 1.488 nan 8.150 nan 0.000 0.493 110 I N 2.632 123.269 120.570 0.111 0.000 2.406 110 I HA 0.524 4.695 4.170 0.000 0.000 0.290 110 I C -1.128 174.872 176.117 -0.195 0.000 0.999 110 I CA -0.639 60.581 61.300 -0.133 0.000 1.124 110 I CB 1.714 39.584 38.000 -0.217 0.000 1.289 110 I HN 0.283 nan 8.210 nan 0.000 0.441 111 V N 8.294 128.067 119.914 -0.235 0.000 2.383 111 V HA 0.352 4.473 4.120 0.000 0.000 0.264 111 V C -0.420 175.692 176.094 0.029 0.000 1.001 111 V CA -0.364 61.881 62.300 -0.091 0.000 0.828 111 V CB 0.274 32.029 31.823 -0.114 0.000 1.069 111 V HN 0.518 nan 8.190 nan 0.000 0.451 112 F N 3.983 123.833 119.950 -0.167 0.000 2.404 112 F HA 0.539 5.067 4.527 0.000 0.000 0.339 112 F C -1.774 174.065 175.800 0.065 0.000 1.105 112 F CA -2.651 55.303 58.000 -0.076 0.000 1.087 112 F CB 2.334 41.352 39.000 0.030 0.000 1.143 112 F HN 0.262 nan 8.300 nan 0.000 0.491 113 P HA 0.182 nan 4.420 nan 0.000 0.271 113 P C 0.442 177.796 177.300 0.090 0.000 1.216 113 P CA 0.414 63.568 63.100 0.089 0.000 0.771 113 P CB 0.881 32.598 31.700 0.028 0.000 0.864 114 G N 0.818 109.599 108.800 -0.033 0.000 2.201 114 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 114 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 114 G C -0.483 174.098 174.900 -0.533 0.000 0.994 114 G CA -0.418 44.503 45.100 -0.298 0.000 0.644 114 G HN 0.476 nan 8.290 nan 0.000 0.508 115 Y N 0.501 120.832 120.300 0.052 0.000 2.609 115 Y HA 0.661 5.211 4.550 0.000 0.000 0.342 115 Y C -2.000 173.909 175.900 0.015 0.000 1.058 115 Y CA -2.156 55.965 58.100 0.035 0.000 1.055 115 Y CB 1.181 39.665 38.460 0.041 0.000 1.292 115 Y HN 0.031 nan 8.280 nan 0.000 0.476 116 P HA 0.198 nan 4.420 nan 0.000 0.274 116 P C -0.835 176.510 177.300 0.076 0.000 1.256 116 P CA -0.736 62.419 63.100 0.093 0.000 0.795 116 P CB 0.787 32.528 31.700 0.069 0.000 1.038 117 R N 0.142 120.666 120.500 0.041 0.000 2.442 117 R HA 0.510 4.851 4.340 0.000 0.000 0.291 117 R C 0.134 176.444 176.300 0.016 0.000 1.069 117 R CA 0.074 56.183 56.100 0.016 0.000 1.022 117 R CB -0.221 30.087 30.300 0.013 0.000 0.976 117 R HN 0.760 nan 8.270 nan 0.000 0.443 118 G N 1.940 110.742 108.800 0.002 0.000 2.730 118 G HA2 0.226 4.186 3.960 0.000 0.000 0.289 118 G HA3 0.226 4.186 3.960 0.000 0.000 0.289 118 G C -1.676 173.265 174.900 0.068 0.000 1.341 118 G CA -0.569 44.547 45.100 0.027 0.000 0.932 118 G HN 0.496 nan 8.290 nan 0.000 0.481 119 Q N -0.396 119.461 119.800 0.095 0.000 2.303 119 Q HA 0.505 4.845 4.340 0.000 0.000 0.257 119 Q C -1.770 174.368 176.000 0.231 0.000 0.941 119 Q CA -0.663 55.224 55.803 0.139 0.000 0.931 119 Q CB 1.028 29.820 28.738 0.089 0.000 1.215 119 Q HN 0.478 nan 8.270 nan 0.000 0.437 120 Y N 4.175 124.566 120.300 0.152 0.000 2.328 120 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 120 Y C -1.140 174.905 175.900 0.242 0.000 0.966 120 Y CA -0.960 57.266 58.100 0.209 0.000 1.136 120 Y CB 0.910 39.559 38.460 0.314 0.000 1.170 120 Y HN 0.670 nan 8.280 nan 0.000 0.470 121 R N 4.883 125.394 120.500 0.018 0.000 2.670 121 R HA 0.522 4.862 4.340 0.000 0.000 0.289 121 R C -1.214 174.984 176.300 -0.169 0.000 0.965 121 R CA -0.901 55.134 56.100 -0.109 0.000 0.899 121 R CB 2.139 32.432 30.300 -0.010 0.000 1.173 121 R HN 0.859 nan 8.270 nan 0.000 0.456 122 N N -0.720 117.916 118.700 -0.105 0.000 2.927 122 N HA 0.129 4.869 4.740 0.000 0.000 0.248 122 N C -1.838 173.632 175.510 -0.067 0.000 1.443 122 N CA -0.694 52.239 53.050 -0.194 0.000 0.870 122 N CB 1.766 39.912 38.487 -0.568 0.000 1.444 122 N HN 0.462 nan 8.380 nan 0.000 0.519 123 H N 1.477 120.390 119.070 -0.261 0.000 2.467 123 H HA 0.436 4.992 4.556 0.000 0.000 0.326 123 H C -1.410 173.761 175.328 -0.261 0.000 1.094 123 H CA 0.205 56.202 56.048 -0.085 0.000 1.253 123 H CB 0.487 30.235 29.762 -0.023 0.000 1.439 123 H HN 0.371 nan 8.280 nan 0.000 0.479 124 F N 3.753 123.561 119.950 -0.236 0.000 2.576 124 F HA 0.419 4.946 4.527 0.000 0.000 0.313 124 F C -0.541 175.225 175.800 -0.056 0.000 1.078 124 F CA -0.799 57.188 58.000 -0.022 0.000 0.921 124 F CB 1.835 40.889 39.000 0.090 0.000 1.232 124 F HN 0.276 nan 8.300 nan 0.000 0.459 125 L N 3.118 124.486 121.223 0.241 0.000 2.365 125 L HA 0.552 4.892 4.340 0.000 0.000 0.273 125 L C -0.814 176.182 176.870 0.212 0.000 1.000 125 L CA -0.759 54.267 54.840 0.310 0.000 0.819 125 L CB 1.936 44.206 42.059 0.351 0.000 1.284 125 L HN 0.574 nan 8.230 nan 0.000 0.418 126 H N 0.972 120.235 119.070 0.323 0.000 2.572 126 H HA 0.366 4.922 4.556 0.000 0.000 0.359 126 H C -0.890 174.370 175.328 -0.114 0.000 1.134 126 H CA -0.493 55.579 56.048 0.041 0.000 1.187 126 H CB 2.621 32.261 29.762 -0.202 0.000 1.597 126 H HN 0.479 nan 8.280 nan 0.000 0.524 127 S N 2.911 118.368 115.700 -0.404 0.000 2.454 127 S HA 0.540 5.010 4.470 0.000 0.000 0.306 127 S C -1.270 172.829 174.600 -0.835 0.000 1.100 127 S CA -0.605 57.078 58.200 -0.861 0.000 1.087 127 S CB 0.035 62.620 63.200 -1.024 0.000 1.019 127 S HN 0.381 nan 8.310 nan 0.000 0.480 128 F N 3.834 123.543 119.950 -0.402 0.000 2.460 128 F HA 0.540 5.068 4.527 0.000 0.000 0.341 128 F C 0.654 176.205 175.800 -0.415 0.000 1.130 128 F CA -0.738 57.000 58.000 -0.438 0.000 0.962 128 F CB 1.768 40.567 39.000 -0.334 0.000 1.171 128 F HN 0.390 nan 8.300 nan 0.000 0.436 129 R N 3.207 123.411 120.500 -0.495 0.000 2.514 129 R HA 0.658 4.998 4.340 0.000 0.000 0.301 129 R C -1.431 174.644 176.300 -0.376 0.000 0.962 129 R CA -0.788 55.034 56.100 -0.464 0.000 0.882 129 R CB 1.890 31.720 30.300 -0.782 0.000 1.143 129 R HN 0.461 nan 8.270 nan 0.000 0.452 130 F N 0.426 120.305 119.950 -0.118 0.000 2.556 130 F HA 0.416 4.943 4.527 0.000 0.000 0.327 130 F C 0.240 176.014 175.800 -0.042 0.000 1.059 130 F CA -0.651 57.310 58.000 -0.064 0.000 0.953 130 F CB 2.126 41.126 39.000 -0.001 0.000 1.227 130 F HN 0.407 nan 8.300 nan 0.000 0.478 131 E N 1.252 121.556 120.200 0.174 0.000 2.311 131 E HA 0.198 4.548 4.350 0.000 0.000 0.281 131 E C -1.128 175.535 176.600 0.105 0.000 0.905 131 E CA -0.611 55.851 56.400 0.103 0.000 0.778 131 E CB 0.824 30.548 29.700 0.040 0.000 1.240 131 E HN 0.687 nan 8.360 nan 0.000 0.410 132 N N 3.189 121.938 118.700 0.082 0.000 2.714 132 N HA -0.262 4.478 4.740 0.000 0.000 0.252 132 N C 0.641 176.195 175.510 0.074 0.000 1.014 132 N CA 1.648 54.729 53.050 0.051 0.000 0.735 132 N CB -1.085 37.422 38.487 0.033 0.000 0.924 132 N HN 1.031 nan 8.380 nan 0.000 0.540 133 G N -1.775 107.109 108.800 0.141 0.000 2.184 133 G HA2 -0.326 3.635 3.960 0.000 0.000 0.264 133 G HA3 -0.326 3.635 3.960 0.000 0.000 0.264 133 G C 0.051 175.184 174.900 0.389 0.000 0.975 133 G CA 0.773 46.019 45.100 0.243 0.000 0.642 133 G HN 0.438 nan 8.290 nan 0.000 0.536 134 L N 0.226 121.618 121.223 0.281 0.000 2.319 134 L HA 0.650 4.990 4.340 0.000 0.000 0.267 134 L C 0.765 177.579 176.870 -0.093 0.000 1.011 134 L CA -1.449 53.470 54.840 0.132 0.000 0.818 134 L CB 1.795 43.895 42.059 0.067 0.000 1.316 134 L HN -0.002 nan 8.230 nan 0.000 0.432 135 I N 1.963 122.261 120.570 -0.453 0.000 2.505 135 I HA 0.002 4.172 4.170 0.000 0.000 0.287 135 I C 0.874 176.768 176.117 -0.372 0.000 1.104 135 I CA 0.111 60.912 61.300 -0.831 0.000 1.387 135 I CB 0.854 38.103 38.000 -1.252 0.000 1.404 135 I HN 0.596 nan 8.210 nan 0.000 0.528 136 K N 5.619 125.840 120.400 -0.299 0.000 2.166 136 K HA 0.127 4.447 4.320 0.000 0.000 0.201 136 K C 0.297 176.842 176.600 -0.091 0.000 1.052 136 K CA 1.130 57.348 56.287 -0.114 0.000 0.969 136 K CB 0.337 32.768 32.500 -0.115 0.000 0.761 136 K HN 0.644 nan 8.250 nan 0.000 0.459 137 E N 0.616 120.676 120.200 -0.233 0.000 2.291 137 E HA 0.118 4.468 4.350 0.000 0.000 0.276 137 E C -1.652 174.723 176.600 -0.376 0.000 0.896 137 E CA -0.608 55.654 56.400 -0.230 0.000 0.774 137 E CB 0.974 30.494 29.700 -0.300 0.000 1.227 137 E HN 0.050 nan 8.360 nan 0.000 0.413 138 Q N 4.357 124.000 119.800 -0.263 0.000 2.312 138 Q HA 0.470 4.810 4.340 0.000 0.000 0.263 138 Q C -1.414 174.285 176.000 -0.501 0.000 0.995 138 Q CA -0.475 55.023 55.803 -0.509 0.000 0.853 138 Q CB 1.473 30.006 28.738 -0.343 0.000 1.300 138 Q HN 0.658 nan 8.270 nan 0.000 0.448 139 R N 2.091 122.202 120.500 -0.648 0.000 2.574 139 R HA 0.363 4.704 4.340 0.000 0.000 0.288 139 R C -0.996 175.038 176.300 -0.443 0.000 1.004 139 R CA -0.659 55.021 56.100 -0.700 0.000 0.895 139 R CB 2.242 31.755 30.300 -1.313 0.000 1.191 139 R HN 0.613 nan 8.270 nan 0.000 0.444 140 E N 3.193 123.209 120.200 -0.307 0.000 2.191 140 E HA 0.398 4.749 4.350 0.000 0.000 0.274 140 E C -1.336 175.082 176.600 -0.304 0.000 0.948 140 E CA -0.586 55.673 56.400 -0.235 0.000 0.802 140 E CB 0.925 30.637 29.700 0.021 0.000 1.137 140 E HN 0.356 nan 8.360 nan 0.000 0.397 141 F N 4.581 124.577 119.950 0.078 0.000 2.536 141 F HA 0.373 4.900 4.527 0.000 0.000 0.322 141 F C -0.195 175.662 175.800 0.094 0.000 1.144 141 F CA -0.806 57.278 58.000 0.141 0.000 0.924 141 F CB 1.413 40.510 39.000 0.162 0.000 1.181 141 F HN 0.459 nan 8.300 nan 0.000 0.438 142 M N 0.660 120.373 119.600 0.189 0.000 2.948 142 M HA 0.560 5.040 4.480 0.000 0.000 0.278 142 M C -1.370 174.936 176.300 0.011 0.000 1.293 142 M CA -0.934 54.360 55.300 -0.010 0.000 0.777 142 M CB 0.821 33.250 32.600 -0.286 0.000 1.713 142 M HN 0.188 nan 8.290 nan 0.000 0.444 143 N N 0.631 119.295 118.700 -0.060 0.000 2.500 143 N HA 0.457 5.197 4.740 0.000 0.000 0.236 143 N C -2.288 173.150 175.510 -0.120 0.000 1.022 143 N CA -2.022 50.994 53.050 -0.056 0.000 0.935 143 N CB 0.855 39.311 38.487 -0.051 0.000 1.147 143 N HN 0.402 nan 8.380 nan 0.000 0.512 144 P HA -0.053 nan 4.420 nan 0.000 0.221 144 P C 0.931 177.731 177.300 -0.833 0.000 1.145 144 P CA 0.798 63.646 63.100 -0.419 0.000 0.795 144 P CB 0.264 31.739 31.700 -0.376 0.000 0.775 145 C N -0.605 118.374 119.300 -0.535 0.000 2.425 145 C HA -0.080 4.381 4.460 0.000 0.000 0.277 145 C C 2.488 177.370 174.990 -0.180 0.000 1.280 145 C CA 0.758 59.549 59.018 -0.377 0.000 1.744 145 C CB -1.416 26.288 27.740 -0.059 0.000 1.989 145 C HN 0.284 nan 8.230 nan 0.000 0.491 146 E N 0.515 120.661 120.200 -0.090 0.000 2.152 146 E HA -0.193 4.157 4.350 0.000 0.000 0.192 146 E C 2.065 178.742 176.600 0.129 0.000 0.983 146 E CA 0.811 57.249 56.400 0.064 0.000 0.818 146 E CB -0.564 29.198 29.700 0.104 0.000 0.758 146 E HN 0.745 nan 8.360 nan 0.000 0.467 147 Q N -0.336 119.466 119.800 0.003 0.000 2.079 147 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 147 Q C 1.829 177.751 176.000 -0.130 0.000 0.974 147 Q CA 1.011 56.670 55.803 -0.240 0.000 0.840 147 Q CB -0.060 28.452 28.738 -0.376 0.000 0.898 147 Q HN 0.111 nan 8.270 nan 0.000 0.430 148 F N 0.826 120.726 119.950 -0.083 0.000 2.065 148 F HA -0.203 4.324 4.527 0.000 0.000 0.298 148 F C 2.400 178.161 175.800 -0.065 0.000 1.112 148 F CA 1.444 59.393 58.000 -0.084 0.000 1.212 148 F CB -0.998 37.988 39.000 -0.024 0.000 0.975 148 F HN 0.088 nan 8.300 nan 0.000 0.476 149 R N 0.361 120.971 120.500 0.183 0.000 2.113 149 R HA -0.211 4.130 4.340 0.000 0.000 0.244 149 R C 2.468 178.810 176.300 0.070 0.000 1.142 149 R CA 2.094 58.263 56.100 0.115 0.000 0.953 149 R CB -0.911 29.452 30.300 0.105 0.000 0.860 149 R HN 0.432 nan 8.270 nan 0.000 0.438 150 S N 0.463 116.194 115.700 0.051 0.000 2.442 150 S HA -0.090 4.380 4.470 0.000 0.000 0.236 150 S C 1.718 176.281 174.600 -0.062 0.000 1.007 150 S CA 1.003 59.220 58.200 0.029 0.000 0.965 150 S CB -0.114 63.128 63.200 0.069 0.000 0.773 150 S HN 0.296 nan 8.310 nan 0.000 0.504 151 L N 0.515 121.666 121.223 -0.120 0.000 2.640 151 L HA 0.382 4.723 4.340 0.000 0.000 0.230 151 L C 1.690 178.548 176.870 -0.020 0.000 1.123 151 L CA 0.244 54.972 54.840 -0.186 0.000 0.900 151 L CB -0.181 41.585 42.059 -0.488 0.000 1.146 151 L HN 0.558 nan 8.230 nan 0.000 0.484 152 G N 1.164 109.981 108.800 0.028 0.000 2.143 152 G HA2 -0.284 3.677 3.960 0.000 0.000 0.248 152 G HA3 -0.284 3.677 3.960 0.000 0.000 0.248 152 G C 0.227 175.171 174.900 0.074 0.000 0.991 152 G CA -0.043 45.097 45.100 0.066 0.000 0.689 152 G HN 0.302 nan 8.290 nan 0.000 0.522 153 I N 0.633 121.238 120.570 0.058 0.000 2.428 153 I HA 0.232 4.403 4.170 0.000 0.000 0.289 153 I C 0.936 177.063 176.117 0.016 0.000 1.019 153 I CA -0.572 60.739 61.300 0.018 0.000 1.351 153 I CB 1.249 39.203 38.000 -0.076 0.000 1.412 153 I HN 0.130 nan 8.210 nan 0.000 0.513 154 E N 4.750 124.939 120.200 -0.018 0.000 2.366 154 E HA 0.122 4.473 4.350 0.000 0.000 0.266 154 E C -1.062 175.545 176.600 0.011 0.000 1.015 154 E CA -0.317 56.086 56.400 0.004 0.000 0.906 154 E CB 0.941 30.636 29.700 -0.008 0.000 0.979 154 E HN 0.290 nan 8.360 nan 0.000 0.443 155 V N 7.215 127.177 119.914 0.081 0.000 2.432 155 V HA 0.195 4.315 4.120 0.000 0.000 0.275 155 V C -1.836 174.313 176.094 0.091 0.000 1.043 155 V CA -1.505 60.882 62.300 0.146 0.000 0.925 155 V CB 0.781 32.714 31.823 0.184 0.000 0.985 155 V HN 0.724 nan 8.190 nan 0.000 0.466 156 P HA 0.271 nan 4.420 nan 0.000 0.272 156 P C -0.615 176.726 177.300 0.069 0.000 1.223 156 P CA -0.308 62.829 63.100 0.063 0.000 0.784 156 P CB 0.634 32.370 31.700 0.059 0.000 0.923 157 E N 1.027 121.257 120.200 0.049 0.000 2.222 157 E HA 0.371 4.721 4.350 0.000 0.000 0.267 157 E C -1.394 175.227 176.600 0.035 0.000 0.884 157 E CA -0.955 55.471 56.400 0.043 0.000 0.764 157 E CB 1.482 31.203 29.700 0.036 0.000 1.169 157 E HN 0.072 nan 8.360 nan 0.000 0.413 158 V N 4.965 124.899 119.914 0.033 0.000 2.461 158 V HA 0.242 4.362 4.120 0.000 0.000 0.275 158 V C 0.387 176.494 176.094 0.020 0.000 1.047 158 V CA -0.717 61.598 62.300 0.026 0.000 0.955 158 V CB 0.746 32.585 31.823 0.026 0.000 0.988 158 V HN 0.629 nan 8.190 nan 0.000 0.471 159 R N 4.753 125.263 120.500 0.017 0.000 2.537 159 R HA 0.313 4.653 4.340 0.000 0.000 0.280 159 R C 0.023 176.330 176.300 0.012 0.000 1.058 159 R CA -0.082 56.026 56.100 0.014 0.000 1.057 159 R CB 0.198 30.506 30.300 0.012 0.000 0.973 159 R HN 0.555 nan 8.270 nan 0.000 0.438 160 R N 1.974 122.480 120.500 0.010 0.000 3.057 160 R HA 0.137 4.477 4.340 0.000 0.000 0.291 160 R C -0.952 175.352 176.300 0.006 0.000 1.394 160 R CA -0.485 55.619 56.100 0.007 0.000 1.630 160 R CB 0.468 30.772 30.300 0.006 0.000 1.268 160 R HN 0.559 nan 8.270 nan 0.000 0.621 161 D N 0.421 120.825 120.400 0.006 0.000 2.458 161 D HA 0.116 4.756 4.640 0.000 0.000 0.243 161 D C 1.160 177.462 176.300 0.003 0.000 1.146 161 D CA 1.169 55.172 54.000 0.005 0.000 0.877 161 D CB 0.918 41.721 40.800 0.005 0.000 1.176 161 D HN 0.577 nan 8.370 nan 0.000 0.461 162 G N 2.172 110.974 108.800 0.003 0.000 2.246 162 G HA2 -0.274 3.687 3.960 0.000 0.000 0.273 162 G HA3 -0.274 3.687 3.960 0.000 0.000 0.273 162 G C 0.030 174.931 174.900 0.000 0.000 1.055 162 G CA -0.049 45.052 45.100 0.001 0.000 0.851 162 G HN 0.532 nan 8.290 nan 0.000 0.500 163 L N 1.097 122.320 121.223 0.000 0.000 2.265 163 L HA 0.651 4.991 4.340 0.000 0.000 0.288 163 L C -0.468 176.401 176.870 -0.002 0.000 1.058 163 L CA -1.614 53.225 54.840 -0.001 0.000 0.809 163 L CB 0.346 42.405 42.059 -0.001 0.000 1.179 163 L HN 0.118 nan 8.230 nan 0.000 0.429 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 164 P CB 0.000 31.697 31.700 -0.005 0.000 0.726