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 3dzl_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 VRRDGLPS 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 -0.001 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 1.809 120.508 118.700 -0.001 0.000 2.663 9 N HA 0.338 5.078 4.740 0.000 0.000 0.250 9 N C -0.207 175.303 175.510 -0.001 0.000 1.129 9 N CA 0.810 53.859 53.050 -0.001 0.000 0.995 9 N CB 0.602 39.088 38.487 -0.001 0.000 1.324 9 N HN 0.808 nan 8.380 nan 0.000 0.512 10 T N -1.060 113.494 114.554 -0.000 0.000 2.932 10 T HA 0.300 4.650 4.350 0.000 0.000 0.289 10 T C 1.381 176.081 174.700 -0.000 0.000 1.039 10 T CA -0.421 61.679 62.100 -0.000 0.000 1.024 10 T CB 1.162 70.031 68.868 0.000 0.000 1.090 10 T HN 0.253 nan 8.240 nan 0.000 0.496 11 S N 0.304 116.003 115.700 -0.000 0.000 2.419 11 S HA -0.135 4.336 4.470 0.000 0.000 0.233 11 S C 1.497 176.097 174.600 -0.000 0.000 1.016 11 S CA 0.678 58.878 58.200 -0.001 0.000 0.974 11 S CB -0.560 62.639 63.200 -0.001 0.000 0.786 11 S HN 0.711 nan 8.310 nan 0.000 0.492 12 E N 1.961 122.162 120.200 0.001 0.000 2.046 12 E HA -0.012 4.338 4.350 0.000 0.000 0.190 12 E C 1.880 178.481 176.600 0.003 0.000 0.982 12 E CA 0.750 57.151 56.400 0.002 0.000 0.800 12 E CB -0.515 29.187 29.700 0.003 0.000 0.756 12 E HN 0.526 nan 8.360 nan 0.000 0.449 13 N N 0.950 119.651 118.700 0.002 0.000 2.166 13 N HA -0.102 4.639 4.740 0.000 0.000 0.186 13 N C 1.822 177.333 175.510 0.002 0.000 1.019 13 N CA 0.711 53.762 53.050 0.002 0.000 0.856 13 N CB -0.221 38.266 38.487 0.001 0.000 0.993 13 N HN 0.145 nan 8.380 nan 0.000 0.426 14 R N 0.588 121.088 120.500 0.001 0.000 2.081 14 R HA 0.020 4.360 4.340 0.000 0.000 0.235 14 R C 2.125 178.425 176.300 0.000 0.000 1.131 14 R CA 1.207 57.307 56.100 0.000 0.000 0.960 14 R CB -0.295 30.005 30.300 -0.001 0.000 0.856 14 R HN 0.181 nan 8.270 nan 0.000 0.436 15 A N 1.164 123.984 122.820 -0.001 0.000 1.902 15 A HA -0.206 4.114 4.320 0.000 0.000 0.217 15 A C 2.071 179.655 177.584 0.001 0.000 1.181 15 A CA 1.172 53.207 52.037 -0.003 0.000 0.623 15 A CB -0.363 18.635 19.000 -0.003 0.000 0.818 15 A HN 0.315 nan 8.150 nan 0.000 0.443 16 Q N -0.467 119.336 119.800 0.005 0.000 2.050 16 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 16 Q C 2.250 178.257 176.000 0.012 0.000 0.980 16 Q CA 1.754 57.563 55.803 0.010 0.000 0.840 16 Q CB -0.454 28.289 28.738 0.009 0.000 0.898 16 Q HN 0.498 nan 8.270 nan 0.000 0.424 17 V N 1.244 121.163 119.914 0.009 0.000 2.282 17 V HA -0.330 3.791 4.120 0.000 0.000 0.249 17 V C 2.374 178.478 176.094 0.016 0.000 1.057 17 V CA 1.989 64.296 62.300 0.012 0.000 1.032 17 V CB -1.101 30.726 31.823 0.007 0.000 0.645 17 V HN 0.410 nan 8.190 nan 0.000 0.447 18 A N -0.086 122.741 122.820 0.011 0.000 1.883 18 A HA -0.181 4.139 4.320 0.000 0.000 0.217 18 A C 2.460 180.058 177.584 0.023 0.000 1.186 18 A CA 2.431 54.475 52.037 0.012 0.000 0.624 18 A CB -0.982 18.018 19.000 0.000 0.000 0.822 18 A HN 0.609 nan 8.150 nan 0.000 0.444 19 A N -0.412 122.414 122.820 0.010 0.000 1.873 19 A HA -0.240 4.080 4.320 0.000 0.000 0.218 19 A C 2.280 179.883 177.584 0.031 0.000 1.193 19 A CA 2.068 54.109 52.037 0.007 0.000 0.629 19 A CB -0.590 18.411 19.000 0.001 0.000 0.826 19 A HN 0.563 nan 8.150 nan 0.000 0.447 20 R N -0.537 119.997 120.500 0.056 0.000 2.105 20 R HA -0.194 4.147 4.340 0.000 0.000 0.239 20 R C 2.408 178.781 176.300 0.122 0.000 1.135 20 R CA 1.895 58.076 56.100 0.135 0.000 0.967 20 R CB -0.289 30.062 30.300 0.085 0.000 0.861 20 R HN 0.740 nan 8.270 nan 0.000 0.442 21 Q N -1.477 118.354 119.800 0.051 0.000 2.079 21 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 21 Q C 1.976 177.945 176.000 -0.053 0.000 0.974 21 Q CA 1.870 57.678 55.803 0.007 0.000 0.840 21 Q CB -0.213 28.531 28.738 0.009 0.000 0.898 21 Q HN 0.563 nan 8.270 nan 0.000 0.430 22 H N 0.871 119.869 119.070 -0.121 0.000 2.326 22 H HA -0.064 4.493 4.556 0.000 0.000 0.301 22 H C 1.697 176.846 175.328 -0.299 0.000 1.081 22 H CA 1.757 57.709 56.048 -0.161 0.000 1.334 22 H CB 0.161 29.844 29.762 -0.130 0.000 1.385 22 H HN 0.141 nan 8.280 nan 0.000 0.504 23 N N 0.440 118.928 118.700 -0.353 0.000 2.120 23 N HA -0.145 4.595 4.740 0.000 0.000 0.188 23 N C 2.011 176.885 175.510 -1.060 0.000 1.024 23 N CA 1.090 53.551 53.050 -0.981 0.000 0.852 23 N CB -0.399 37.376 38.487 -1.186 0.000 1.003 23 N HN 0.395 nan 8.380 nan 0.000 0.424 24 R N 1.326 121.373 120.500 -0.755 0.000 2.091 24 R HA -0.101 4.239 4.340 0.000 0.000 0.238 24 R C 2.014 178.041 176.300 -0.454 0.000 1.136 24 R CA 1.465 57.181 56.100 -0.641 0.000 0.959 24 R CB -0.057 30.142 30.300 -0.167 0.000 0.856 24 R HN 0.152 nan 8.270 nan 0.000 0.437 25 K N 0.166 120.339 120.400 -0.377 0.000 2.063 25 K HA -0.141 4.180 4.320 0.000 0.000 0.208 25 K C 1.943 178.357 176.600 -0.309 0.000 1.048 25 K CA 1.433 57.538 56.287 -0.303 0.000 0.928 25 K CB 0.011 32.336 32.500 -0.290 0.000 0.713 25 K HN 0.131 nan 8.250 nan 0.000 0.442 26 I N 0.856 121.191 120.570 -0.391 0.000 2.252 26 I HA -0.204 3.967 4.170 0.000 0.000 0.245 26 I C 2.310 178.262 176.117 -0.276 0.000 1.102 26 I CA 0.952 62.098 61.300 -0.256 0.000 1.385 26 I CB -1.049 36.877 38.000 -0.124 0.000 1.064 26 I HN 0.014 nan 8.210 nan 0.000 0.414 27 V N 1.026 120.664 119.914 -0.461 0.000 2.287 27 V HA -0.238 3.883 4.120 0.000 0.000 0.248 27 V C 2.575 178.431 176.094 -0.398 0.000 1.053 27 V CA 1.642 63.519 62.300 -0.705 0.000 1.027 27 V CB -0.655 30.651 31.823 -0.862 0.000 0.646 27 V HN 0.398 nan 8.190 nan 0.000 0.447 28 E N -0.162 119.886 120.200 -0.252 0.000 2.058 28 E HA -0.307 4.044 4.350 0.000 0.000 0.194 28 E C 2.245 178.874 176.600 0.048 0.000 0.997 28 E CA 1.665 58.032 56.400 -0.055 0.000 0.801 28 E CB -0.230 29.434 29.700 -0.059 0.000 0.746 28 E HN 0.692 nan 8.360 nan 0.000 0.450 29 Q N -0.026 119.755 119.800 -0.032 0.000 2.061 29 Q HA -0.222 4.119 4.340 0.000 0.000 0.204 29 Q C 2.133 178.173 176.000 0.066 0.000 0.984 29 Q CA 1.470 57.284 55.803 0.018 0.000 0.846 29 Q CB -0.257 28.464 28.738 -0.029 0.000 0.902 29 Q HN 0.326 nan 8.270 nan 0.000 0.421 30 Y N 0.092 120.323 120.300 -0.115 0.000 2.081 30 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 30 Y C 2.032 177.898 175.900 -0.056 0.000 1.163 30 Y CA 1.844 59.894 58.100 -0.082 0.000 1.135 30 Y CB 0.016 38.355 38.460 -0.203 0.000 0.970 30 Y HN 0.206 nan 8.280 nan 0.000 0.498 31 M N -0.802 118.849 119.600 0.085 0.000 2.394 31 M HA -0.155 4.325 4.480 0.000 0.000 0.264 31 M C 1.207 177.439 176.300 -0.113 0.000 1.073 31 M CA 1.465 56.696 55.300 -0.115 0.000 1.111 31 M CB -1.041 31.380 32.600 -0.298 0.000 1.401 31 M HN 0.415 nan 8.290 nan 0.000 0.448 32 H N -0.779 118.343 119.070 0.088 0.000 2.551 32 H HA 0.199 4.755 4.556 0.000 0.000 0.271 32 H C 0.014 175.389 175.328 0.079 0.000 0.984 32 H CA 0.137 56.237 56.048 0.086 0.000 1.164 32 H CB 0.199 29.978 29.762 0.029 0.000 1.437 32 H HN 0.141 nan 8.280 nan 0.000 0.550 33 T N 2.810 117.451 114.554 0.146 0.000 2.752 33 T HA 0.290 4.641 4.350 0.000 0.000 0.295 33 T C 0.681 175.442 174.700 0.100 0.000 0.923 33 T CA -0.055 62.097 62.100 0.086 0.000 1.112 33 T CB 0.829 69.698 68.868 0.000 0.000 0.884 33 T HN 0.280 nan 8.240 nan 0.000 0.525 34 R N 1.571 122.117 120.500 0.077 0.000 2.867 34 R HA 0.727 5.068 4.340 0.000 0.000 0.268 34 R C 0.909 177.238 176.300 0.049 0.000 1.014 34 R CA -0.701 55.433 56.100 0.058 0.000 0.946 34 R CB 1.614 31.939 30.300 0.041 0.000 1.208 34 R HN 0.802 nan 8.270 nan 0.000 0.477 35 G N 1.096 109.923 108.800 0.044 0.000 2.566 35 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 35 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 35 G C 0.511 175.435 174.900 0.040 0.000 1.225 35 G CA 0.295 45.418 45.100 0.038 0.000 0.966 35 G HN 0.626 nan 8.290 nan 0.000 0.560 36 E N 0.616 120.836 120.200 0.034 0.000 2.338 36 E HA 0.022 4.372 4.350 0.000 0.000 0.197 36 E C 2.825 179.452 176.600 0.045 0.000 1.007 36 E CA 1.388 57.810 56.400 0.036 0.000 0.849 36 E CB -0.565 29.153 29.700 0.029 0.000 0.774 36 E HN 0.875 nan 8.360 nan 0.000 0.506 37 A N 1.371 124.218 122.820 0.044 0.000 2.070 37 A HA -0.187 4.133 4.320 0.000 0.000 0.220 37 A C 2.090 179.711 177.584 0.061 0.000 1.159 37 A CA 1.021 53.087 52.037 0.049 0.000 0.656 37 A CB -0.435 18.591 19.000 0.042 0.000 0.800 37 A HN 0.118 nan 8.150 nan 0.000 0.453 38 R N -0.537 120.000 120.500 0.062 0.000 2.193 38 R HA -0.010 4.330 4.340 0.000 0.000 0.229 38 R C 1.530 177.892 176.300 0.103 0.000 1.110 38 R CA 1.059 57.203 56.100 0.072 0.000 0.988 38 R CB -0.428 29.914 30.300 0.069 0.000 0.871 38 R HN 0.526 nan 8.270 nan 0.000 0.458 39 L N 0.314 121.596 121.223 0.098 0.000 2.376 39 L HA -0.107 4.233 4.340 0.000 0.000 0.219 39 L C 1.475 178.482 176.870 0.228 0.000 1.133 39 L CA 1.193 56.105 54.840 0.119 0.000 0.816 39 L CB -0.048 42.060 42.059 0.083 0.000 0.933 39 L HN 0.102 nan 8.230 nan 0.000 0.449 40 K N -0.731 119.789 120.400 0.199 0.000 2.387 40 K HA 0.093 4.413 4.320 0.000 0.000 0.203 40 K C 1.678 178.343 176.600 0.108 0.000 1.030 40 K CA -0.222 56.166 56.287 0.169 0.000 1.099 40 K CB 0.494 33.034 32.500 0.065 0.000 0.863 40 K HN 0.072 nan 8.250 nan 0.000 0.529 41 R N 1.452 122.060 120.500 0.180 0.000 2.152 41 R HA -0.146 4.194 4.340 0.000 0.000 0.232 41 R C 2.203 178.684 176.300 0.303 0.000 1.117 41 R CA 1.515 57.712 56.100 0.163 0.000 0.981 41 R CB -0.142 30.199 30.300 0.068 0.000 0.870 41 R HN 0.400 nan 8.270 nan 0.000 0.451 42 H N -0.051 119.128 119.070 0.182 0.000 2.489 42 H HA -0.127 4.429 4.556 0.000 0.000 0.295 42 H C 1.683 177.173 175.328 0.271 0.000 1.082 42 H CA 1.054 57.206 56.048 0.174 0.000 1.295 42 H CB -0.538 29.236 29.762 0.020 0.000 1.380 42 H HN 0.298 nan 8.280 nan 0.000 0.548 43 L N 0.606 121.674 121.223 -0.258 0.000 2.465 43 L HA -0.021 4.320 4.340 0.000 0.000 0.224 43 L C 2.277 179.174 176.870 0.045 0.000 1.145 43 L CA 0.260 54.992 54.840 -0.181 0.000 0.834 43 L CB -0.188 41.729 42.059 -0.236 0.000 0.944 43 L HN 0.203 nan 8.230 nan 0.000 0.451 44 L N -1.241 120.073 121.223 0.152 0.000 2.552 44 L HA 0.029 4.370 4.340 0.000 0.000 0.227 44 L C 0.375 177.241 176.870 -0.006 0.000 1.146 44 L CA 0.172 55.062 54.840 0.084 0.000 0.858 44 L CB -0.174 41.928 42.059 0.072 0.000 0.969 44 L HN 0.057 nan 8.230 nan 0.000 0.451 45 F N -0.134 119.837 119.950 0.035 0.000 2.399 45 F HA 0.207 4.734 4.527 0.000 0.000 0.328 45 F C 1.381 177.188 175.800 0.013 0.000 1.084 45 F CA -1.020 56.989 58.000 0.015 0.000 1.053 45 F CB 1.013 40.038 39.000 0.043 0.000 1.209 45 F HN -0.133 nan 8.300 nan 0.000 0.502 46 T N -1.913 112.742 114.554 0.169 0.000 2.855 46 T HA -0.003 4.347 4.350 0.000 0.000 0.322 46 T C 1.056 175.836 174.700 0.133 0.000 1.088 46 T CA -0.355 61.812 62.100 0.113 0.000 1.104 46 T CB 0.840 69.748 68.868 0.066 0.000 0.996 46 T HN 0.856 nan 8.240 nan 0.000 0.549 47 E N 0.761 121.014 120.200 0.088 0.000 2.118 47 E HA -0.222 4.128 4.350 0.000 0.000 0.195 47 E C 1.142 177.781 176.600 0.065 0.000 0.992 47 E CA 1.623 58.069 56.400 0.076 0.000 0.804 47 E CB -0.127 29.605 29.700 0.053 0.000 0.741 47 E HN 0.885 nan 8.360 nan 0.000 0.458 48 D N -0.526 119.908 120.400 0.057 0.000 2.342 48 D HA 0.078 4.718 4.640 0.000 0.000 0.221 48 D C 0.536 176.867 176.300 0.053 0.000 1.101 48 D CA -0.024 54.001 54.000 0.041 0.000 0.837 48 D CB -0.253 40.565 40.800 0.029 0.000 0.938 48 D HN 0.127 nan 8.370 nan 0.000 0.508 49 G N 0.020 108.881 108.800 0.100 0.000 2.491 49 G HA2 0.376 4.337 3.960 0.000 0.000 0.238 49 G HA3 0.376 4.337 3.960 0.000 0.000 0.238 49 G C -0.266 174.687 174.900 0.089 0.000 1.277 49 G CA -0.250 44.955 45.100 0.174 0.000 0.851 49 G HN 0.127 nan 8.290 nan 0.000 0.573 50 V N 1.161 121.142 119.914 0.112 0.000 2.628 50 V HA 0.874 4.994 4.120 0.000 0.000 0.306 50 V C 0.759 176.909 176.094 0.094 0.000 1.045 50 V CA 0.087 62.419 62.300 0.054 0.000 0.905 50 V CB 1.678 33.552 31.823 0.086 0.000 0.997 50 V HN 1.145 nan 8.190 nan 0.000 0.436 51 G N 0.992 109.804 108.800 0.020 0.000 2.733 51 G HA2 0.906 4.866 3.960 0.000 0.000 0.288 51 G HA3 0.906 4.866 3.960 0.000 0.000 0.288 51 G C -0.363 174.623 174.900 0.144 0.000 1.373 51 G CA -0.170 44.972 45.100 0.070 0.000 0.895 51 G HN 1.425 nan 8.290 nan 0.000 0.479 52 G N -1.679 107.234 108.800 0.187 0.000 2.340 52 G HA2 0.475 4.435 3.960 0.000 0.000 0.282 52 G HA3 0.475 4.435 3.960 0.000 0.000 0.282 52 G C -2.032 173.052 174.900 0.306 0.000 1.312 52 G CA -0.214 45.000 45.100 0.189 0.000 0.942 52 G HN 1.557 nan 8.290 nan 0.000 0.495 53 L N 0.596 121.926 121.223 0.177 0.000 2.280 53 L HA 0.697 5.038 4.340 0.000 0.000 0.287 53 L C 0.371 177.277 176.870 0.060 0.000 1.023 53 L CA -0.806 54.115 54.840 0.136 0.000 0.819 53 L CB 0.924 43.040 42.059 0.095 0.000 1.212 53 L HN 0.715 nan 8.230 nan 0.000 0.420 54 W N 3.133 124.218 121.300 -0.357 0.000 3.278 54 W HA 0.117 4.778 4.660 0.000 0.000 0.308 54 W C 0.044 176.474 176.519 -0.149 0.000 1.253 54 W CA 0.210 57.346 57.345 -0.348 0.000 1.759 54 W CB 0.506 29.535 29.460 -0.719 0.000 1.093 54 W HN 0.586 nan 8.180 nan 0.000 0.648 55 T N -0.913 113.669 114.554 0.047 0.000 2.977 55 T HA 0.378 4.728 4.350 0.000 0.000 0.346 55 T C -0.072 174.652 174.700 0.041 0.000 1.140 55 T CA -0.351 61.803 62.100 0.091 0.000 1.040 55 T CB 1.309 70.265 68.868 0.147 0.000 1.046 55 T HN -0.104 nan 8.240 nan 0.000 0.494 56 T N -0.837 113.729 114.554 0.019 0.000 2.926 56 T HA 0.463 4.813 4.350 0.000 0.000 0.289 56 T C 0.858 175.591 174.700 0.055 0.000 1.054 56 T CA -0.365 61.751 62.100 0.027 0.000 1.015 56 T CB 1.673 70.541 68.868 -0.001 0.000 1.167 56 T HN 0.377 nan 8.240 nan 0.000 0.526 57 D N 0.611 121.078 120.400 0.111 0.000 2.218 57 D HA -0.163 4.477 4.640 0.000 0.000 0.204 57 D C 1.984 178.355 176.300 0.117 0.000 0.976 57 D CA 1.540 55.654 54.000 0.191 0.000 0.853 57 D CB -0.309 40.704 40.800 0.355 0.000 0.939 57 D HN 0.536 nan 8.370 nan 0.000 0.481 58 S N -1.421 114.320 115.700 0.068 0.000 2.461 58 S HA 0.223 4.693 4.470 0.000 0.000 0.228 58 S C 2.097 176.708 174.600 0.018 0.000 1.005 58 S CA 0.479 58.699 58.200 0.034 0.000 0.942 58 S CB -0.436 62.767 63.200 0.004 0.000 0.776 58 S HN 0.722 nan 8.310 nan 0.000 0.514 59 G N 0.196 109.006 108.800 0.017 0.000 2.179 59 G HA2 -0.204 3.757 3.960 0.000 0.000 0.260 59 G HA3 -0.204 3.757 3.960 0.000 0.000 0.260 59 G C -0.090 174.789 174.900 -0.035 0.000 0.977 59 G CA 0.291 45.396 45.100 0.008 0.000 0.641 59 G HN 0.562 nan 8.290 nan 0.000 0.533 60 Q N 0.403 120.158 119.800 -0.075 0.000 2.266 60 Q HA 0.533 4.874 4.340 0.000 0.000 0.261 60 Q C -2.450 173.400 176.000 -0.250 0.000 0.985 60 Q CA -1.937 53.779 55.803 -0.145 0.000 0.873 60 Q CB 1.703 30.364 28.738 -0.129 0.000 1.306 60 Q HN 0.180 nan 8.270 nan 0.000 0.447 61 P HA 0.149 nan 4.420 nan 0.000 0.270 61 P C -0.363 176.640 177.300 -0.496 0.000 1.223 61 P CA 0.037 62.720 63.100 -0.696 0.000 0.785 61 P CB 0.517 31.289 31.700 -1.546 0.000 0.923 62 I N 1.236 121.556 120.570 -0.418 0.000 2.282 62 I HA 0.354 4.524 4.170 0.000 0.000 0.290 62 I C 0.265 176.174 176.117 -0.347 0.000 1.090 62 I CA -0.305 60.814 61.300 -0.302 0.000 1.231 62 I CB 0.259 38.148 38.000 -0.186 0.000 1.434 62 I HN 0.269 nan 8.210 nan 0.000 0.487 63 A N 7.692 130.298 122.820 -0.357 0.000 2.292 63 A HA 0.796 5.116 4.320 0.000 0.000 0.319 63 A C -0.504 176.991 177.584 -0.148 0.000 1.206 63 A CA -0.430 51.460 52.037 -0.245 0.000 0.835 63 A CB 0.562 19.418 19.000 -0.242 0.000 1.164 63 A HN 0.644 nan 8.150 nan 0.000 0.505 64 I N 2.504 123.009 120.570 -0.109 0.000 2.355 64 I HA 0.346 4.517 4.170 0.000 0.000 0.288 64 I C 0.120 176.179 176.117 -0.096 0.000 0.999 64 I CA -0.113 61.102 61.300 -0.143 0.000 1.163 64 I CB 1.521 39.378 38.000 -0.238 0.000 1.316 64 I HN 0.618 nan 8.210 nan 0.000 0.454 65 R N 5.202 125.657 120.500 -0.075 0.000 2.288 65 R HA 0.748 5.088 4.340 0.000 0.000 0.326 65 R C -0.232 176.039 176.300 -0.048 0.000 0.959 65 R CA -0.776 55.297 56.100 -0.046 0.000 0.834 65 R CB 1.612 31.896 30.300 -0.026 0.000 1.157 65 R HN 0.892 nan 8.270 nan 0.000 0.470 66 G N 1.551 110.322 108.800 -0.048 0.000 2.742 66 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 66 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 66 G C 0.072 174.946 174.900 -0.044 0.000 1.220 66 G CA -0.640 44.445 45.100 -0.025 0.000 0.783 66 G HN 0.641 nan 8.290 nan 0.000 0.646 67 R N 0.326 120.834 120.500 0.013 0.000 2.096 67 R HA -0.130 4.210 4.340 0.000 0.000 0.240 67 R C 2.189 178.537 176.300 0.079 0.000 1.139 67 R CA 2.169 58.313 56.100 0.073 0.000 0.952 67 R CB -0.194 30.196 30.300 0.149 0.000 0.854 67 R HN 0.657 nan 8.270 nan 0.000 0.436 68 E N 0.566 120.792 120.200 0.042 0.000 2.077 68 E HA -0.178 4.172 4.350 0.000 0.000 0.193 68 E C 1.962 178.513 176.600 -0.081 0.000 0.989 68 E CA 1.022 57.412 56.400 -0.017 0.000 0.800 68 E CB -0.046 29.654 29.700 0.000 0.000 0.746 68 E HN 0.290 nan 8.360 nan 0.000 0.452 69 K N 0.608 120.971 120.400 -0.063 0.000 2.057 69 K HA -0.090 4.230 4.320 0.000 0.000 0.207 69 K C 2.429 178.983 176.600 -0.076 0.000 1.049 69 K CA 0.574 56.821 56.287 -0.068 0.000 0.931 69 K CB -0.451 32.010 32.500 -0.064 0.000 0.714 69 K HN 0.173 nan 8.250 nan 0.000 0.440 70 L N 0.121 121.272 121.223 -0.120 0.000 2.083 70 L HA -0.143 4.197 4.340 0.000 0.000 0.209 70 L C 2.502 179.303 176.870 -0.114 0.000 1.083 70 L CA 1.488 56.248 54.840 -0.133 0.000 0.752 70 L CB -0.758 41.124 42.059 -0.295 0.000 0.899 70 L HN 0.292 nan 8.230 nan 0.000 0.433 71 G N -0.749 107.851 108.800 -0.333 0.000 2.422 71 G HA2 -0.200 3.761 3.960 0.000 0.000 0.218 71 G HA3 -0.200 3.761 3.960 0.000 0.000 0.218 71 G C 1.422 176.183 174.900 -0.231 0.000 1.140 71 G CA 0.436 45.175 45.100 -0.602 0.000 0.775 71 G HN 0.421 nan 8.290 nan 0.000 0.545 72 E N -0.524 119.600 120.200 -0.127 0.000 2.107 72 E HA -0.084 4.266 4.350 0.000 0.000 0.191 72 E C 2.071 178.690 176.600 0.033 0.000 0.982 72 E CA 0.773 57.148 56.400 -0.041 0.000 0.809 72 E CB -0.184 29.496 29.700 -0.033 0.000 0.756 72 E HN 0.651 nan 8.360 nan 0.000 0.459 73 H N 0.722 119.782 119.070 -0.017 0.000 2.387 73 H HA -0.041 4.516 4.556 0.000 0.000 0.299 73 H C 1.914 177.349 175.328 0.178 0.000 1.090 73 H CA 1.622 57.712 56.048 0.071 0.000 1.332 73 H CB 0.001 29.774 29.762 0.018 0.000 1.386 73 H HN 0.159 nan 8.280 nan 0.000 0.516 74 A N -0.062 122.829 122.820 0.119 0.000 1.933 74 A HA -0.127 4.193 4.320 0.000 0.000 0.218 74 A C 2.622 180.228 177.584 0.037 0.000 1.175 74 A CA 1.595 53.689 52.037 0.095 0.000 0.628 74 A CB -0.881 18.171 19.000 0.086 0.000 0.814 74 A HN 0.343 nan 8.150 nan 0.000 0.444 75 V N -2.083 117.846 119.914 0.025 0.000 2.295 75 V HA -0.270 3.850 4.120 0.000 0.000 0.246 75 V C 2.177 178.275 176.094 0.007 0.000 1.049 75 V CA 1.941 64.249 62.300 0.015 0.000 1.024 75 V CB -0.986 30.847 31.823 0.017 0.000 0.648 75 V HN 0.883 nan 8.190 nan 0.000 0.447 76 W N 0.679 121.878 121.300 -0.168 0.000 2.358 76 W HA -0.238 4.422 4.660 0.000 0.000 0.303 76 W C 2.922 179.333 176.519 -0.180 0.000 1.208 76 W CA 2.022 59.242 57.345 -0.208 0.000 1.274 76 W CB -0.336 28.947 29.460 -0.295 0.000 1.138 76 W HN 0.174 nan 8.180 nan 0.000 0.515 77 S N -0.018 115.603 115.700 -0.133 0.000 2.368 77 S HA -0.206 4.264 4.470 0.000 0.000 0.224 77 S C 1.891 176.435 174.600 -0.093 0.000 1.029 77 S CA 1.482 59.612 58.200 -0.118 0.000 0.988 77 S CB -0.724 62.543 63.200 0.111 0.000 0.838 77 S HN 0.268 nan 8.310 nan 0.000 0.462 78 L N 1.954 123.137 121.223 -0.066 0.000 2.141 78 L HA -0.011 4.330 4.340 0.000 0.000 0.209 78 L C 2.501 179.307 176.870 -0.105 0.000 1.094 78 L CA 1.988 56.804 54.840 -0.039 0.000 0.763 78 L CB -0.794 41.260 42.059 -0.010 0.000 0.908 78 L HN 0.463 nan 8.230 nan 0.000 0.437 79 Q N -1.428 118.249 119.800 -0.205 0.000 2.046 79 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 79 Q C 2.176 177.965 176.000 -0.351 0.000 0.975 79 Q CA 2.288 57.941 55.803 -0.250 0.000 0.836 79 Q CB -0.196 28.367 28.738 -0.293 0.000 0.896 79 Q HN 0.622 nan 8.270 nan 0.000 0.428 80 C N -0.356 118.569 119.300 -0.624 0.000 2.495 80 C HA 0.131 4.591 4.460 0.000 0.000 0.275 80 C C 0.455 174.967 174.990 -0.797 0.000 1.392 80 C CA -0.235 58.307 59.018 -0.792 0.000 1.766 80 C CB -0.522 26.413 27.740 -1.341 0.000 1.933 80 C HN 0.370 nan 8.230 nan 0.000 0.519 81 F N 1.225 121.052 119.950 -0.206 0.000 2.531 81 F HA 0.298 4.825 4.527 0.000 0.000 0.333 81 F C -1.563 174.230 175.800 -0.012 0.000 1.292 81 F CA -1.662 56.292 58.000 -0.078 0.000 1.184 81 F CB 0.433 39.319 39.000 -0.191 0.000 1.426 81 F HN 0.022 nan 8.300 nan 0.000 0.559 82 P HA -0.091 nan 4.420 nan 0.000 0.229 82 P C 0.307 177.660 177.300 0.089 0.000 1.160 82 P CA 1.235 64.371 63.100 0.061 0.000 0.777 82 P CB 0.264 31.972 31.700 0.013 0.000 0.814 83 D N -3.384 117.096 120.400 0.134 0.000 2.620 83 D HA -0.036 4.604 4.640 0.000 0.000 0.260 83 D C -0.114 176.246 176.300 0.100 0.000 1.367 83 D CA -0.871 53.184 54.000 0.091 0.000 0.805 83 D CB -1.144 39.687 40.800 0.051 0.000 1.096 83 D HN 0.143 nan 8.370 nan 0.000 0.488 84 W N 2.384 123.631 121.300 -0.088 0.000 2.295 84 W HA 0.291 4.952 4.660 0.000 0.000 0.335 84 W C -0.646 175.683 176.519 -0.316 0.000 1.351 84 W CA 0.047 57.254 57.345 -0.231 0.000 1.273 84 W CB 0.982 30.232 29.460 -0.350 0.000 1.214 84 W HN -0.096 nan 8.180 nan 0.000 0.563 85 V N 4.451 123.805 119.914 -0.933 0.000 2.789 85 V HA 0.557 4.677 4.120 0.000 0.000 0.311 85 V C -1.281 174.200 176.094 -1.022 0.000 1.073 85 V CA -1.456 60.400 62.300 -0.739 0.000 0.921 85 V CB 1.227 32.833 31.823 -0.362 0.000 1.009 85 V HN 0.534 nan 8.190 nan 0.000 0.426 86 W N 2.237 123.307 121.300 -0.384 0.000 2.365 86 W HA 0.757 5.417 4.660 0.000 0.000 0.316 86 W C 0.570 176.956 176.519 -0.221 0.000 1.164 86 W CA 0.164 57.339 57.345 -0.284 0.000 1.204 86 W CB 1.902 31.265 29.460 -0.162 0.000 1.213 86 W HN 0.979 nan 8.180 nan 0.000 0.539 87 T N -2.048 112.552 114.554 0.077 0.000 2.838 87 T HA 0.309 4.660 4.350 0.000 0.000 0.292 87 T C -0.390 174.357 174.700 0.078 0.000 1.113 87 T CA -0.876 61.247 62.100 0.039 0.000 1.008 87 T CB 1.576 70.438 68.868 -0.009 0.000 1.259 87 T HN 0.518 nan 8.240 nan 0.000 0.520 88 D N 0.232 120.670 120.400 0.063 0.000 2.689 88 D HA -0.132 4.508 4.640 0.000 0.000 0.237 88 D C -0.450 175.897 176.300 0.078 0.000 1.148 88 D CA 0.475 54.520 54.000 0.076 0.000 0.656 88 D CB -1.223 39.635 40.800 0.097 0.000 1.050 88 D HN 0.635 nan 8.370 nan 0.000 0.426 89 I N 0.945 121.545 120.570 0.051 0.000 2.396 89 I HA 0.009 4.180 4.170 0.000 0.000 0.289 89 I C 0.893 177.012 176.117 0.003 0.000 1.056 89 I CA 0.359 61.672 61.300 0.022 0.000 1.365 89 I CB 0.625 38.605 38.000 -0.033 0.000 1.407 89 I HN -0.144 nan 8.210 nan 0.000 0.509 90 Q N 7.108 126.900 119.800 -0.013 0.000 2.325 90 Q HA 0.568 4.909 4.340 0.000 0.000 0.270 90 Q C -0.960 174.879 176.000 -0.268 0.000 1.020 90 Q CA -0.567 55.137 55.803 -0.164 0.000 0.785 90 Q CB 2.752 31.397 28.738 -0.154 0.000 1.259 90 Q HN 0.573 nan 8.270 nan 0.000 0.452 91 I N 2.584 122.976 120.570 -0.297 0.000 2.353 91 I HA 0.351 4.521 4.170 0.000 0.000 0.293 91 I C -0.770 175.138 176.117 -0.347 0.000 0.992 91 I CA -0.561 60.648 61.300 -0.152 0.000 1.268 91 I CB 0.712 38.699 38.000 -0.021 0.000 1.387 91 I HN 0.461 nan 8.210 nan 0.000 0.478 92 F N 4.142 124.235 119.950 0.238 0.000 2.403 92 F HA 0.350 4.877 4.527 0.000 0.000 0.355 92 F C 0.503 176.379 175.800 0.126 0.000 1.119 92 F CA -0.758 57.343 58.000 0.169 0.000 1.007 92 F CB 0.970 40.076 39.000 0.177 0.000 1.194 92 F HN 0.425 nan 8.300 nan 0.000 0.443 93 E N 1.376 121.634 120.200 0.096 0.000 2.404 93 E HA 0.319 4.669 4.350 0.000 0.000 0.261 93 E C 0.227 176.743 176.600 -0.140 0.000 1.074 93 E CA -0.156 56.085 56.400 -0.266 0.000 0.917 93 E CB 0.902 30.495 29.700 -0.179 0.000 0.965 93 E HN 0.635 nan 8.360 nan 0.000 0.433 94 T N -2.029 112.373 114.554 -0.255 0.000 2.883 94 T HA 0.045 4.395 4.350 0.000 0.000 0.284 94 T C 0.992 175.629 174.700 -0.105 0.000 1.041 94 T CA -0.870 61.164 62.100 -0.111 0.000 1.007 94 T CB 1.420 70.248 68.868 -0.068 0.000 1.220 94 T HN 0.526 nan 8.240 nan 0.000 0.552 95 Q N 0.318 120.078 119.800 -0.066 0.000 2.364 95 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 95 Q C -0.080 175.912 176.000 -0.013 0.000 0.977 95 Q CA 1.286 57.065 55.803 -0.040 0.000 0.885 95 Q CB -0.465 28.251 28.738 -0.037 0.000 0.941 95 Q HN 0.715 nan 8.270 nan 0.000 0.464 96 D N 1.890 122.297 120.400 0.011 0.000 2.329 96 D HA 0.169 4.809 4.640 0.000 0.000 0.232 96 D C -1.871 174.461 176.300 0.052 0.000 1.088 96 D CA -2.553 51.497 54.000 0.084 0.000 0.835 96 D CB 1.730 42.663 40.800 0.221 0.000 1.078 96 D HN -0.096 nan 8.370 nan 0.000 0.495 97 P HA -0.041 nan 4.420 nan 0.000 0.226 97 P C 0.350 177.730 177.300 0.132 0.000 1.153 97 P CA 0.531 63.651 63.100 0.033 0.000 0.777 97 P CB 0.444 32.170 31.700 0.043 0.000 0.794 98 N N -1.912 116.903 118.700 0.193 0.000 2.235 98 N HA 0.021 4.761 4.740 0.000 0.000 0.209 98 N C -0.576 175.216 175.510 0.470 0.000 1.122 98 N CA 0.156 53.389 53.050 0.306 0.000 0.845 98 N CB 0.107 38.727 38.487 0.221 0.000 1.004 98 N HN 0.201 nan 8.380 nan 0.000 0.499 99 W N 0.700 122.127 121.300 0.212 0.000 2.830 99 W HA 0.423 5.083 4.660 0.001 0.000 0.335 99 W C -1.826 174.727 176.519 0.056 0.000 1.043 99 W CA -1.111 56.341 57.345 0.178 0.000 1.239 99 W CB 0.351 29.857 29.460 0.077 0.000 1.378 99 W HN -0.269 nan 8.180 nan 0.000 0.456 100 F N 3.601 123.860 119.950 0.515 0.000 2.588 100 F HA 0.559 5.087 4.527 0.000 0.000 0.314 100 F C -0.786 175.169 175.800 0.259 0.000 1.069 100 F CA -0.796 57.426 58.000 0.370 0.000 0.931 100 F CB 1.444 40.610 39.000 0.276 0.000 1.260 100 F HN 0.077 nan 8.300 nan 0.000 0.465 101 W N 1.185 122.800 121.300 0.525 0.000 2.761 101 W HA 0.800 5.460 4.660 0.001 0.000 0.340 101 W C -1.384 175.457 176.519 0.537 0.000 1.072 101 W CA -0.903 56.722 57.345 0.466 0.000 1.215 101 W CB 1.735 31.338 29.460 0.239 0.000 1.420 101 W HN 0.141 nan 8.180 nan 0.000 0.519 102 V N 1.682 122.008 119.914 0.688 0.000 2.588 102 V HA 0.329 4.450 4.120 0.000 0.000 0.304 102 V C -0.606 175.783 176.094 0.492 0.000 1.042 102 V CA -1.227 61.377 62.300 0.507 0.000 0.877 102 V CB 1.633 33.642 31.823 0.309 0.000 0.996 102 V HN 0.548 nan 8.190 nan 0.000 0.425 103 E N 3.639 124.113 120.200 0.457 0.000 2.166 103 E HA 0.717 5.067 4.350 0.000 0.000 0.275 103 E C -0.780 175.938 176.600 0.196 0.000 0.941 103 E CA -0.352 56.244 56.400 0.327 0.000 0.784 103 E CB 1.725 31.678 29.700 0.421 0.000 1.115 103 E HN 0.993 nan 8.360 nan 0.000 0.399 104 C N 1.841 121.207 119.300 0.109 0.000 3.295 104 C HA 0.677 5.137 4.460 0.000 0.000 0.341 104 C C -0.911 174.194 174.990 0.191 0.000 1.418 104 C CA -0.997 58.113 59.018 0.153 0.000 1.240 104 C CB 0.981 28.816 27.740 0.158 0.000 1.562 104 C HN 0.873 nan 8.230 nan 0.000 0.457 105 R N 0.069 120.727 120.500 0.263 0.000 2.856 105 R HA 0.823 5.163 4.340 0.000 0.000 0.258 105 R C -0.139 176.378 176.300 0.362 0.000 1.066 105 R CA -0.088 56.216 56.100 0.340 0.000 1.045 105 R CB 2.065 32.483 30.300 0.198 0.000 1.178 105 R HN 1.210 nan 8.270 nan 0.000 0.499 106 G N 0.156 109.121 108.800 0.275 0.000 2.706 106 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 106 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 106 G C -1.590 172.850 174.900 -0.766 0.000 1.403 106 G CA -0.555 44.318 45.100 -0.379 0.000 0.954 106 G HN 0.643 nan 8.290 nan 0.000 0.500 107 E N -0.189 119.173 120.200 -1.396 0.000 2.392 107 E HA 0.785 5.135 4.350 0.000 0.000 0.279 107 E C -0.342 175.761 176.600 -0.829 0.000 0.964 107 E CA -1.000 54.860 56.400 -0.899 0.000 0.777 107 E CB 2.236 31.716 29.700 -0.365 0.000 1.249 107 E HN 1.538 nan 8.360 nan 0.000 0.449 108 G N 0.054 108.777 108.800 -0.128 0.000 2.313 108 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 108 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 108 G C -1.268 173.831 174.900 0.331 0.000 1.356 108 G CA -0.473 44.721 45.100 0.156 0.000 0.833 108 G HN 0.788 nan 8.290 nan 0.000 0.552 109 A N -0.544 122.425 122.820 0.248 0.000 2.445 109 A HA 0.615 4.935 4.320 0.000 0.000 0.242 109 A C 0.072 177.801 177.584 0.242 0.000 1.075 109 A CA 0.174 52.326 52.037 0.192 0.000 0.777 109 A CB 0.352 19.410 19.000 0.096 0.000 1.013 109 A HN 1.527 nan 8.150 nan 0.000 0.493 110 I N 2.288 122.923 120.570 0.107 0.000 2.436 110 I HA 0.539 4.709 4.170 0.000 0.000 0.289 110 I C -1.131 174.878 176.117 -0.179 0.000 1.010 110 I CA -0.619 60.603 61.300 -0.130 0.000 1.098 110 I CB 1.796 39.659 38.000 -0.228 0.000 1.266 110 I HN 0.277 nan 8.210 nan 0.000 0.434 111 V N 8.202 127.976 119.914 -0.233 0.000 2.467 111 V HA 0.342 4.462 4.120 0.000 0.000 0.260 111 V C -0.513 175.610 176.094 0.049 0.000 0.963 111 V CA -0.340 61.910 62.300 -0.083 0.000 0.856 111 V CB 0.197 31.960 31.823 -0.101 0.000 1.087 111 V HN 0.513 nan 8.190 nan 0.000 0.467 112 F N 3.200 123.056 119.950 -0.157 0.000 2.420 112 F HA 0.499 5.026 4.527 0.000 0.000 0.342 112 F C -1.922 173.939 175.800 0.101 0.000 1.113 112 F CA -2.681 55.292 58.000 -0.044 0.000 1.059 112 F CB 2.347 41.366 39.000 0.032 0.000 1.128 112 F HN 0.238 nan 8.300 nan 0.000 0.475 113 P HA 0.102 nan 4.420 nan 0.000 0.265 113 P C 0.482 177.843 177.300 0.101 0.000 1.193 113 P CA 0.854 64.020 63.100 0.110 0.000 0.765 113 P CB 0.658 32.384 31.700 0.042 0.000 0.823 114 G N 0.789 109.565 108.800 -0.041 0.000 2.176 114 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 114 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 114 G C -0.413 174.142 174.900 -0.575 0.000 0.986 114 G CA -0.410 44.515 45.100 -0.293 0.000 0.643 114 G HN 0.462 nan 8.290 nan 0.000 0.522 115 Y N 0.076 120.410 120.300 0.057 0.000 2.605 115 Y HA 0.629 5.179 4.550 0.000 0.000 0.343 115 Y C -2.101 173.812 175.900 0.022 0.000 1.036 115 Y CA -2.366 55.758 58.100 0.041 0.000 1.065 115 Y CB 1.224 39.715 38.460 0.052 0.000 1.288 115 Y HN -0.019 nan 8.280 nan 0.000 0.481 116 P HA 0.150 nan 4.420 nan 0.000 0.272 116 P C -0.672 176.678 177.300 0.084 0.000 1.230 116 P CA -0.618 62.540 63.100 0.096 0.000 0.788 116 P CB 0.625 32.370 31.700 0.076 0.000 0.949 117 R N 0.747 121.276 120.500 0.049 0.000 2.537 117 R HA 0.476 4.816 4.340 0.000 0.000 0.280 117 R C 0.174 176.490 176.300 0.026 0.000 1.058 117 R CA 0.249 56.364 56.100 0.026 0.000 1.057 117 R CB -0.185 30.127 30.300 0.020 0.000 0.973 117 R HN 0.748 nan 8.270 nan 0.000 0.438 118 G N 1.613 110.421 108.800 0.014 0.000 2.798 118 G HA2 0.269 4.229 3.960 0.000 0.000 0.286 118 G HA3 0.269 4.229 3.960 0.000 0.000 0.286 118 G C -1.764 173.180 174.900 0.074 0.000 1.389 118 G CA -0.527 44.593 45.100 0.034 0.000 0.894 118 G HN 0.490 nan 8.290 nan 0.000 0.488 119 Q N -0.541 119.322 119.800 0.104 0.000 2.333 119 Q HA 0.552 4.892 4.340 0.000 0.000 0.265 119 Q C -1.924 174.219 176.000 0.238 0.000 0.989 119 Q CA -0.771 55.122 55.803 0.150 0.000 0.842 119 Q CB 1.325 30.122 28.738 0.099 0.000 1.262 119 Q HN 0.501 nan 8.270 nan 0.000 0.451 120 Y N 4.098 124.494 120.300 0.159 0.000 2.335 120 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 120 Y C -1.198 174.861 175.900 0.264 0.000 0.977 120 Y CA -1.023 57.209 58.100 0.220 0.000 1.114 120 Y CB 1.007 39.655 38.460 0.313 0.000 1.182 120 Y HN 0.691 nan 8.280 nan 0.000 0.463 121 R N 4.851 125.401 120.500 0.084 0.000 2.686 121 R HA 0.519 4.859 4.340 0.000 0.000 0.283 121 R C -1.343 174.888 176.300 -0.115 0.000 0.978 121 R CA -1.004 55.048 56.100 -0.080 0.000 0.897 121 R CB 2.418 32.720 30.300 0.004 0.000 1.192 121 R HN 0.831 nan 8.270 nan 0.000 0.457 122 N N -0.521 118.141 118.700 -0.064 0.000 2.708 122 N HA 0.129 4.870 4.740 0.000 0.000 0.257 122 N C -1.809 173.728 175.510 0.046 0.000 1.373 122 N CA -0.682 52.315 53.050 -0.089 0.000 0.843 122 N CB 1.909 40.170 38.487 -0.376 0.000 1.503 122 N HN 0.486 nan 8.380 nan 0.000 0.504 123 H N 1.710 120.681 119.070 -0.165 0.000 2.458 123 H HA 0.442 4.998 4.556 0.001 0.000 0.330 123 H C -1.414 173.801 175.328 -0.188 0.000 1.111 123 H CA 0.188 56.232 56.048 -0.008 0.000 1.245 123 H CB 0.560 30.335 29.762 0.021 0.000 1.456 123 H HN 0.378 nan 8.280 nan 0.000 0.488 124 F N 3.499 123.301 119.950 -0.246 0.000 2.576 124 F HA 0.350 4.878 4.527 0.001 0.000 0.313 124 F C -0.586 175.160 175.800 -0.090 0.000 1.078 124 F CA -0.872 57.111 58.000 -0.029 0.000 0.921 124 F CB 1.838 40.914 39.000 0.127 0.000 1.232 124 F HN 0.251 nan 8.300 nan 0.000 0.459 125 L N 3.303 124.689 121.223 0.272 0.000 2.346 125 L HA 0.459 4.800 4.340 0.000 0.000 0.276 125 L C -0.644 176.433 176.870 0.344 0.000 1.006 125 L CA -0.491 54.562 54.840 0.355 0.000 0.817 125 L CB 1.779 44.049 42.059 0.351 0.000 1.272 125 L HN 0.652 nan 8.230 nan 0.000 0.421 126 H N 1.181 120.431 119.070 0.301 0.000 2.524 126 H HA 0.315 4.871 4.556 0.000 0.000 0.353 126 H C -0.654 174.586 175.328 -0.147 0.000 1.136 126 H CA -0.376 55.661 56.048 -0.018 0.000 1.193 126 H CB 2.772 32.359 29.762 -0.292 0.000 1.558 126 H HN 0.459 nan 8.280 nan 0.000 0.515 127 S N 2.854 118.289 115.700 -0.442 0.000 2.454 127 S HA 0.541 5.012 4.470 0.000 0.000 0.306 127 S C -1.252 172.843 174.600 -0.841 0.000 1.100 127 S CA -0.590 57.075 58.200 -0.892 0.000 1.087 127 S CB 0.089 62.710 63.200 -0.965 0.000 1.019 127 S HN 0.394 nan 8.310 nan 0.000 0.480 128 F N 3.780 123.491 119.950 -0.399 0.000 2.499 128 F HA 0.527 5.054 4.527 0.000 0.000 0.333 128 F C 0.525 176.093 175.800 -0.387 0.000 1.138 128 F CA -0.740 57.006 58.000 -0.424 0.000 0.945 128 F CB 1.774 40.593 39.000 -0.302 0.000 1.181 128 F HN 0.373 nan 8.300 nan 0.000 0.435 129 R N 3.277 123.483 120.500 -0.490 0.000 2.514 129 R HA 0.643 4.983 4.340 0.000 0.000 0.301 129 R C -1.462 174.601 176.300 -0.395 0.000 0.962 129 R CA -0.786 55.032 56.100 -0.470 0.000 0.882 129 R CB 1.934 31.748 30.300 -0.810 0.000 1.143 129 R HN 0.458 nan 8.270 nan 0.000 0.452 130 F N 0.582 120.457 119.950 -0.126 0.000 2.507 130 F HA 0.391 4.918 4.527 0.000 0.000 0.327 130 F C 0.362 176.129 175.800 -0.055 0.000 1.068 130 F CA -0.624 57.333 58.000 -0.071 0.000 0.965 130 F CB 2.079 41.077 39.000 -0.003 0.000 1.192 130 F HN 0.396 nan 8.300 nan 0.000 0.476 131 E N 1.691 121.973 120.200 0.137 0.000 2.291 131 E HA 0.217 4.567 4.350 0.000 0.000 0.276 131 E C -0.965 175.683 176.600 0.081 0.000 0.896 131 E CA -0.598 55.849 56.400 0.078 0.000 0.774 131 E CB 0.866 30.580 29.700 0.023 0.000 1.227 131 E HN 0.703 nan 8.360 nan 0.000 0.413 132 N N 3.058 121.790 118.700 0.055 0.000 2.721 132 N HA -0.241 4.500 4.740 0.000 0.000 0.249 132 N C 0.595 176.114 175.510 0.015 0.000 1.072 132 N CA 1.586 54.645 53.050 0.016 0.000 0.710 132 N CB -1.243 37.251 38.487 0.012 0.000 0.993 132 N HN 1.008 nan 8.380 nan 0.000 0.547 133 G N -1.671 107.169 108.800 0.066 0.000 2.162 133 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 133 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 133 G C -0.001 175.107 174.900 0.346 0.000 0.976 133 G CA 0.776 45.938 45.100 0.104 0.000 0.655 133 G HN 0.451 nan 8.290 nan 0.000 0.533 134 L N -0.248 121.130 121.223 0.258 0.000 2.323 134 L HA 0.652 4.992 4.340 0.000 0.000 0.265 134 L C 0.675 177.480 176.870 -0.108 0.000 1.012 134 L CA -1.503 53.416 54.840 0.132 0.000 0.820 134 L CB 1.845 43.940 42.059 0.060 0.000 1.334 134 L HN -0.011 nan 8.230 nan 0.000 0.427 135 I N 1.620 121.909 120.570 -0.467 0.000 2.452 135 I HA 0.023 4.193 4.170 0.000 0.000 0.287 135 I C 0.844 176.705 176.117 -0.428 0.000 1.079 135 I CA 0.107 60.879 61.300 -0.880 0.000 1.387 135 I CB 0.999 38.212 38.000 -1.312 0.000 1.404 135 I HN 0.598 nan 8.210 nan 0.000 0.522 136 K N 5.124 125.331 120.400 -0.323 0.000 2.211 136 K HA 0.140 4.460 4.320 0.000 0.000 0.201 136 K C 0.290 176.824 176.600 -0.110 0.000 1.052 136 K CA 0.932 57.140 56.287 -0.133 0.000 0.973 136 K CB 0.391 32.816 32.500 -0.125 0.000 0.766 136 K HN 0.630 nan 8.250 nan 0.000 0.466 137 E N 0.537 120.586 120.200 -0.251 0.000 2.307 137 E HA 0.088 4.438 4.350 0.000 0.000 0.280 137 E C -1.805 174.552 176.600 -0.405 0.000 0.900 137 E CA -0.600 55.652 56.400 -0.247 0.000 0.790 137 E CB 1.010 30.510 29.700 -0.334 0.000 1.261 137 E HN 0.062 nan 8.360 nan 0.000 0.405 138 Q N 4.371 123.992 119.800 -0.298 0.000 2.312 138 Q HA 0.471 4.812 4.340 0.000 0.000 0.263 138 Q C -1.354 174.316 176.000 -0.550 0.000 0.995 138 Q CA -0.461 55.025 55.803 -0.528 0.000 0.853 138 Q CB 1.434 29.971 28.738 -0.336 0.000 1.300 138 Q HN 0.633 nan 8.270 nan 0.000 0.448 139 R N 2.217 122.288 120.500 -0.715 0.000 2.621 139 R HA 0.355 4.696 4.340 0.000 0.000 0.284 139 R C -0.704 175.270 176.300 -0.543 0.000 0.998 139 R CA -0.729 54.884 56.100 -0.811 0.000 0.895 139 R CB 1.971 31.456 30.300 -1.357 0.000 1.195 139 R HN 0.640 nan 8.270 nan 0.000 0.450 140 E N 3.392 123.341 120.200 -0.418 0.000 2.227 140 E HA 0.394 4.745 4.350 0.000 0.000 0.268 140 E C -1.267 175.113 176.600 -0.367 0.000 0.907 140 E CA -0.683 55.501 56.400 -0.360 0.000 0.786 140 E CB 1.637 31.093 29.700 -0.406 0.000 1.191 140 E HN 0.306 nan 8.360 nan 0.000 0.411 141 F N 2.084 122.082 119.950 0.080 0.000 2.507 141 F HA 0.388 4.916 4.527 0.000 0.000 0.328 141 F C -0.022 175.820 175.800 0.069 0.000 1.136 141 F CA -0.781 57.300 58.000 0.133 0.000 0.930 141 F CB 1.615 40.711 39.000 0.159 0.000 1.166 141 F HN 0.516 nan 8.300 nan 0.000 0.436 142 M N 0.569 120.250 119.600 0.135 0.000 2.907 142 M HA 0.572 5.052 4.480 0.000 0.000 0.282 142 M C -1.281 175.011 176.300 -0.013 0.000 1.259 142 M CA -0.912 54.335 55.300 -0.088 0.000 0.753 142 M CB 0.779 33.096 32.600 -0.472 0.000 1.744 142 M HN 0.188 nan 8.290 nan 0.000 0.434 143 N N 0.682 119.339 118.700 -0.072 0.000 2.527 143 N HA 0.471 5.211 4.740 0.000 0.000 0.236 143 N C -2.316 173.120 175.510 -0.122 0.000 0.999 143 N CA -2.128 50.886 53.050 -0.060 0.000 0.935 143 N CB 0.907 39.368 38.487 -0.044 0.000 1.132 143 N HN 0.379 nan 8.380 nan 0.000 0.511 144 P HA -0.073 nan 4.420 nan 0.000 0.221 144 P C 1.056 177.884 177.300 -0.785 0.000 1.145 144 P CA 0.802 63.654 63.100 -0.413 0.000 0.795 144 P CB 0.234 31.691 31.700 -0.405 0.000 0.775 145 C N -0.391 118.572 119.300 -0.561 0.000 2.413 145 C HA -0.104 4.357 4.460 0.000 0.000 0.277 145 C C 2.527 177.417 174.990 -0.166 0.000 1.265 145 C CA 0.870 59.642 59.018 -0.410 0.000 1.752 145 C CB -1.480 26.213 27.740 -0.078 0.000 1.998 145 C HN 0.288 nan 8.230 nan 0.000 0.489 146 E N 0.269 120.423 120.200 -0.078 0.000 2.204 146 E HA -0.190 4.161 4.350 0.000 0.000 0.194 146 E C 2.066 178.747 176.600 0.135 0.000 0.989 146 E CA 0.758 57.202 56.400 0.074 0.000 0.824 146 E CB -0.530 29.248 29.700 0.130 0.000 0.756 146 E HN 0.746 nan 8.360 nan 0.000 0.477 147 Q N -0.373 119.425 119.800 -0.003 0.000 2.079 147 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 147 Q C 1.833 177.755 176.000 -0.130 0.000 0.974 147 Q CA 0.959 56.609 55.803 -0.255 0.000 0.840 147 Q CB -0.046 28.448 28.738 -0.405 0.000 0.898 147 Q HN 0.117 nan 8.270 nan 0.000 0.430 148 F N 0.899 120.790 119.950 -0.099 0.000 2.091 148 F HA -0.185 4.343 4.527 0.000 0.000 0.299 148 F C 2.384 178.141 175.800 -0.071 0.000 1.103 148 F CA 1.367 59.309 58.000 -0.097 0.000 1.228 148 F CB -0.823 38.160 39.000 -0.029 0.000 0.984 148 F HN 0.092 nan 8.300 nan 0.000 0.477 149 R N 0.277 120.882 120.500 0.175 0.000 2.091 149 R HA -0.171 4.169 4.340 0.000 0.000 0.238 149 R C 2.446 178.788 176.300 0.071 0.000 1.136 149 R CA 1.833 58.004 56.100 0.117 0.000 0.959 149 R CB -0.786 29.580 30.300 0.110 0.000 0.856 149 R HN 0.411 nan 8.270 nan 0.000 0.437 150 S N 0.532 116.262 115.700 0.050 0.000 2.442 150 S HA -0.069 4.401 4.470 0.000 0.000 0.236 150 S C 1.734 176.298 174.600 -0.061 0.000 1.007 150 S CA 0.918 59.133 58.200 0.025 0.000 0.965 150 S CB -0.118 63.110 63.200 0.046 0.000 0.773 150 S HN 0.272 nan 8.310 nan 0.000 0.504 151 L N 0.628 121.779 121.223 -0.119 0.000 2.607 151 L HA 0.376 4.716 4.340 0.000 0.000 0.228 151 L C 1.808 178.684 176.870 0.010 0.000 1.123 151 L CA 0.288 55.022 54.840 -0.177 0.000 0.890 151 L CB -0.275 41.486 42.059 -0.496 0.000 1.103 151 L HN 0.574 nan 8.230 nan 0.000 0.468 152 G N 1.005 109.829 108.800 0.040 0.000 2.162 152 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 152 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 152 G C 0.310 175.256 174.900 0.076 0.000 0.976 152 G CA -0.127 45.018 45.100 0.075 0.000 0.655 152 G HN 0.302 nan 8.290 nan 0.000 0.533 153 I N 1.370 121.975 120.570 0.059 0.000 2.471 153 I HA 0.191 4.361 4.170 0.000 0.000 0.286 153 I C 1.010 177.127 176.117 -0.000 0.000 1.079 153 I CA -0.330 60.974 61.300 0.007 0.000 1.398 153 I CB 0.988 38.930 38.000 -0.096 0.000 1.403 153 I HN 0.262 nan 8.210 nan 0.000 0.530 154 E N 5.577 125.763 120.200 -0.023 0.000 2.465 154 E HA 0.073 4.424 4.350 0.000 0.000 0.260 154 E C -1.018 175.575 176.600 -0.012 0.000 0.980 154 E CA -0.311 56.087 56.400 -0.003 0.000 0.927 154 E CB 0.815 30.508 29.700 -0.011 0.000 0.934 154 E HN 0.344 nan 8.360 nan 0.000 0.459 155 V N 7.336 127.293 119.914 0.073 0.000 2.406 155 V HA 0.211 4.331 4.120 0.000 0.000 0.272 155 V C -1.870 174.281 176.094 0.095 0.000 1.043 155 V CA -1.570 60.824 62.300 0.155 0.000 0.915 155 V CB 0.865 32.808 31.823 0.200 0.000 0.988 155 V HN 0.790 nan 8.190 nan 0.000 0.466 156 P HA 0.177 nan 4.420 nan 0.000 0.267 156 P C -0.545 176.798 177.300 0.072 0.000 1.200 156 P CA -0.067 63.072 63.100 0.065 0.000 0.772 156 P CB 0.586 32.331 31.700 0.073 0.000 0.855 157 E N 1.200 121.430 120.200 0.050 0.000 2.210 157 E HA 0.406 4.756 4.350 0.000 0.000 0.266 157 E C -1.466 175.156 176.600 0.036 0.000 0.883 157 E CA -0.886 55.541 56.400 0.044 0.000 0.761 157 E CB 1.201 30.923 29.700 0.036 0.000 1.156 157 E HN 0.055 nan 8.360 nan 0.000 0.412 158 V N 5.490 125.425 119.914 0.035 0.000 2.370 158 V HA 0.328 4.448 4.120 0.000 0.000 0.279 158 V C 0.159 176.266 176.094 0.022 0.000 1.029 158 V CA -0.756 61.560 62.300 0.028 0.000 0.870 158 V CB 1.041 32.880 31.823 0.027 0.000 0.984 158 V HN 0.654 nan 8.190 nan 0.000 0.451 159 R N 4.965 125.476 120.500 0.018 0.000 2.389 159 R HA 0.438 4.778 4.340 0.000 0.000 0.295 159 R C -0.375 175.932 176.300 0.012 0.000 1.075 159 R CA -0.325 55.784 56.100 0.014 0.000 1.005 159 R CB 0.805 31.113 30.300 0.013 0.000 0.987 159 R HN 0.559 nan 8.270 nan 0.000 0.452 160 R N 2.303 122.809 120.500 0.010 0.000 2.575 160 R HA 0.134 4.474 4.340 0.000 0.000 0.281 160 R C -0.986 175.318 176.300 0.006 0.000 1.272 160 R CA -0.534 55.571 56.100 0.008 0.000 1.417 160 R CB 0.592 30.896 30.300 0.007 0.000 1.121 160 R HN 0.575 nan 8.270 nan 0.000 0.583 161 D N 0.349 120.752 120.400 0.006 0.000 2.425 161 D HA 0.152 4.792 4.640 0.000 0.000 0.247 161 D C 1.310 177.612 176.300 0.004 0.000 1.147 161 D CA 1.448 55.451 54.000 0.005 0.000 0.879 161 D CB 0.965 41.769 40.800 0.005 0.000 1.179 161 D HN 0.636 nan 8.370 nan 0.000 0.456 162 G N 2.057 110.858 108.800 0.003 0.000 2.189 162 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 162 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 162 G C 0.335 175.235 174.900 0.001 0.000 0.975 162 G CA 0.077 45.178 45.100 0.002 0.000 0.644 162 G HN 0.526 nan 8.290 nan 0.000 0.537 163 L N 2.333 123.556 121.223 0.001 0.000 2.534 163 L HA 0.515 4.856 4.340 0.000 0.000 0.271 163 L C -0.883 175.987 176.870 -0.001 0.000 1.178 163 L CA -1.163 53.677 54.840 -0.000 0.000 0.907 163 L CB 0.032 42.091 42.059 0.000 0.000 1.164 163 L HN 0.069 nan 8.230 nan 0.000 0.482 164 P HA 0.183 nan 4.420 nan 0.000 0.271 164 P C -0.717 176.582 177.300 -0.003 0.000 1.238 164 P CA -0.287 62.812 63.100 -0.002 0.000 0.794 164 P CB 0.594 32.292 31.700 -0.004 0.000 0.959 165 S N 0.000 115.699 115.700 -0.002 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517