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 2air_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 T N -4.073 110.433 114.554 -0.080 0.000 2.969 2 T HA 0.312 4.662 4.350 0.000 0.000 0.258 2 T C 0.524 175.291 174.700 0.111 0.000 0.962 2 T CA 0.127 62.235 62.100 0.013 0.000 0.903 2 T CB -0.029 68.859 68.868 0.032 0.000 1.177 2 T HN 0.703 nan 8.240 nan 0.000 0.511 3 H N 1.173 120.244 119.070 0.002 0.000 2.913 3 H HA 0.245 4.801 4.556 0.000 0.000 0.365 3 H C 0.354 175.682 175.328 -0.001 0.000 1.155 3 H CA 0.069 56.118 56.048 0.001 0.000 1.417 3 H CB 0.628 30.390 29.762 -0.000 0.000 1.386 3 H HN 0.143 nan 8.280 nan 0.000 0.614 4 D N -0.242 120.227 120.400 0.116 0.000 2.525 4 D HA 0.106 4.746 4.640 0.000 0.000 0.231 4 D C -0.563 175.759 176.300 0.037 0.000 1.216 4 D CA 0.032 54.068 54.000 0.060 0.000 0.813 4 D CB 0.547 41.371 40.800 0.040 0.000 1.108 4 D HN 0.390 nan 8.370 nan 0.000 0.524 5 N N 0.002 118.722 118.700 0.033 0.000 2.774 5 N HA 0.238 4.978 4.740 0.000 0.000 0.264 5 N C -1.272 174.248 175.510 0.016 0.000 1.415 5 N CA -0.547 52.514 53.050 0.018 0.000 0.815 5 N CB 1.656 40.147 38.487 0.006 0.000 1.514 5 N HN -0.157 nan 8.380 nan 0.000 0.523 6 K N 1.640 122.046 120.400 0.010 0.000 2.533 6 K HA 0.436 4.756 4.320 0.000 0.000 0.207 6 K C -1.267 175.334 176.600 0.002 0.000 1.052 6 K CA -0.191 56.101 56.287 0.008 0.000 1.030 6 K CB -0.219 32.285 32.500 0.008 0.000 1.522 6 K HN 0.390 nan 8.250 nan 0.000 0.543 7 L N 3.925 125.147 121.223 -0.002 0.000 2.294 7 L HA 0.338 4.678 4.340 0.000 0.000 0.283 7 L C 0.523 177.389 176.870 -0.007 0.000 1.015 7 L CA -0.441 54.396 54.840 -0.005 0.000 0.831 7 L CB 1.764 43.817 42.059 -0.009 0.000 1.217 7 L HN 0.508 nan 8.230 nan 0.000 0.420 8 Q N 1.717 121.513 119.800 -0.005 0.000 2.247 8 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 8 Q C 0.941 176.937 176.000 -0.006 0.000 0.872 8 Q CA 0.059 55.858 55.803 -0.005 0.000 0.951 8 Q CB 0.946 29.682 28.738 -0.004 0.000 1.099 8 Q HN 0.696 nan 8.270 nan 0.000 0.501 9 V N -0.854 119.056 119.914 -0.006 0.000 3.359 9 V HA 0.168 4.288 4.120 0.000 0.000 0.245 9 V C 0.229 176.319 176.094 -0.007 0.000 1.247 9 V CA 0.231 62.528 62.300 -0.006 0.000 1.145 9 V CB 0.987 32.808 31.823 -0.004 0.000 0.906 9 V HN 0.152 nan 8.190 nan 0.000 0.464 10 E N -0.415 119.779 120.200 -0.009 0.000 2.558 10 E HA 0.602 4.952 4.350 0.000 0.000 0.345 10 E C -0.766 175.825 176.600 -0.014 0.000 0.928 10 E CA 0.247 56.641 56.400 -0.010 0.000 0.774 10 E CB 1.408 31.105 29.700 -0.005 0.000 1.462 10 E HN 0.394 nan 8.360 nan 0.000 0.387 11 A N 3.497 126.305 122.820 -0.021 0.000 2.686 11 A HA 0.992 5.312 4.320 0.000 0.000 0.263 11 A C -0.972 176.591 177.584 -0.035 0.000 1.264 11 A CA -0.619 51.401 52.037 -0.028 0.000 0.799 11 A CB 0.944 19.923 19.000 -0.036 0.000 1.363 11 A HN 0.436 nan 8.150 nan 0.000 0.507 12 I N -2.835 117.704 120.570 -0.053 0.000 3.149 12 I HA 0.814 4.984 4.170 0.000 0.000 0.310 12 I C -0.724 175.327 176.117 -0.110 0.000 1.343 12 I CA -1.026 60.239 61.300 -0.058 0.000 0.955 12 I CB 2.229 40.214 38.000 -0.026 0.000 1.309 12 I HN 0.773 nan 8.210 nan 0.000 0.478 13 K N 1.209 121.549 120.400 -0.101 0.000 5.194 13 K HA 0.124 4.444 4.320 0.000 0.000 0.681 13 K C -1.265 175.276 176.600 -0.097 0.000 0.968 13 K CA -0.779 55.420 56.287 -0.145 0.000 0.985 13 K CB 0.503 32.822 32.500 -0.302 0.000 1.870 13 K HN 0.649 nan 8.250 nan 0.000 0.897 14 R N 1.228 121.678 120.500 -0.084 0.000 3.147 14 R HA 0.245 4.585 4.340 0.000 0.000 0.230 14 R C -0.439 175.722 176.300 -0.232 0.000 1.549 14 R CA 1.394 57.447 56.100 -0.079 0.000 1.025 14 R CB -1.395 28.897 30.300 -0.012 0.000 1.180 14 R HN 0.567 nan 8.270 nan 0.000 0.575 15 G N 0.733 109.384 108.800 -0.249 0.000 2.698 15 G HA2 0.236 4.196 3.960 0.000 0.000 0.293 15 G HA3 0.236 4.196 3.960 0.000 0.000 0.293 15 G C -1.197 173.552 174.900 -0.251 0.000 1.437 15 G CA -0.568 44.340 45.100 -0.319 0.000 0.852 15 G HN 0.216 nan 8.290 nan 0.000 0.499 16 T N -0.027 114.377 114.554 -0.251 0.000 2.909 16 T HA 0.580 4.930 4.350 0.000 0.000 0.289 16 T C -0.341 174.302 174.700 -0.095 0.000 1.005 16 T CA -0.152 61.872 62.100 -0.127 0.000 1.084 16 T CB 1.540 70.352 68.868 -0.093 0.000 0.975 16 T HN 0.469 nan 8.240 nan 0.000 0.509 17 V N 3.673 123.543 119.914 -0.074 0.000 2.612 17 V HA 0.394 4.514 4.120 0.000 0.000 0.301 17 V C -0.818 175.229 176.094 -0.080 0.000 1.059 17 V CA -0.909 61.348 62.300 -0.072 0.000 0.886 17 V CB 1.671 33.456 31.823 -0.063 0.000 1.007 17 V HN 0.705 nan 8.190 nan 0.000 0.426 18 I N 3.770 124.294 120.570 -0.077 0.000 2.365 18 I HA 0.512 4.682 4.170 0.000 0.000 0.291 18 I C -0.076 175.983 176.117 -0.096 0.000 1.004 18 I CA 0.127 61.379 61.300 -0.081 0.000 1.311 18 I CB 1.082 39.039 38.000 -0.072 0.000 1.401 18 I HN 0.547 nan 8.210 nan 0.000 0.491 19 D N 3.790 124.111 120.400 -0.131 0.000 2.252 19 D HA 0.384 5.024 4.640 0.000 0.000 0.245 19 D C -0.417 175.782 176.300 -0.168 0.000 1.009 19 D CA -0.074 53.776 54.000 -0.251 0.000 0.870 19 D CB 0.625 41.171 40.800 -0.423 0.000 1.251 19 D HN 0.521 nan 8.370 nan 0.000 0.460 20 H N 1.464 120.537 119.070 0.005 0.000 2.750 20 H HA -0.165 4.391 4.556 0.000 0.000 0.327 20 H C -0.384 174.953 175.328 0.015 0.000 1.199 20 H CA 0.383 56.437 56.048 0.010 0.000 1.149 20 H CB -1.902 27.865 29.762 0.008 0.000 1.543 20 H HN 0.388 nan 8.280 nan 0.000 0.427 21 I N 1.903 122.535 120.570 0.105 0.000 2.371 21 I HA 0.157 4.327 4.170 0.000 0.000 0.290 21 I C -1.661 174.506 176.117 0.084 0.000 1.028 21 I CA -1.663 59.685 61.300 0.081 0.000 1.345 21 I CB 1.079 39.112 38.000 0.054 0.000 1.407 21 I HN -0.086 nan 8.210 nan 0.000 0.501 22 P HA -0.001 nan 4.420 nan 0.000 0.268 22 P C -0.476 176.867 177.300 0.071 0.000 1.208 22 P CA -0.202 62.940 63.100 0.071 0.000 0.777 22 P CB 0.513 32.255 31.700 0.071 0.000 0.875 23 A N 3.008 125.864 122.820 0.061 0.000 2.531 23 A HA 0.012 4.332 4.320 0.000 0.000 0.236 23 A C 0.815 178.442 177.584 0.070 0.000 1.062 23 A CA 0.319 52.392 52.037 0.059 0.000 0.760 23 A CB -0.526 18.501 19.000 0.045 0.000 0.995 23 A HN 0.665 nan 8.150 nan 0.000 0.501 24 Q N -0.604 119.243 119.800 0.080 0.000 2.362 24 Q HA -0.186 4.154 4.340 0.000 0.000 0.220 24 Q C 0.564 176.635 176.000 0.119 0.000 0.713 24 Q CA 1.433 57.296 55.803 0.100 0.000 1.345 24 Q CB -1.430 27.358 28.738 0.082 0.000 1.570 24 Q HN 0.787 nan 8.270 nan 0.000 0.701 25 I N -1.809 118.828 120.570 0.112 0.000 4.187 25 I HA 0.069 4.239 4.170 0.000 0.000 0.326 25 I C 2.100 178.274 176.117 0.096 0.000 1.302 25 I CA 1.280 62.648 61.300 0.115 0.000 1.196 25 I CB -0.358 37.717 38.000 0.125 0.000 1.095 25 I HN 0.196 nan 8.210 nan 0.000 0.411 26 G N 0.824 109.688 108.800 0.106 0.000 2.414 26 G HA2 -0.296 3.664 3.960 0.000 0.000 0.215 26 G HA3 -0.296 3.664 3.960 0.000 0.000 0.215 26 G C 1.540 176.520 174.900 0.133 0.000 1.188 26 G CA 0.318 45.477 45.100 0.099 0.000 0.783 26 G HN 0.272 nan 8.290 nan 0.000 0.537 27 F N 1.780 121.738 119.950 0.013 0.000 2.234 27 F HA 0.080 4.607 4.527 0.000 0.000 0.299 27 F C 2.446 178.248 175.800 0.003 0.000 1.087 27 F CA 1.413 59.418 58.000 0.008 0.000 1.340 27 F CB -0.112 38.892 39.000 0.006 0.000 1.031 27 F HN 0.089 nan 8.300 nan 0.000 0.500 28 K N 0.747 121.095 120.400 -0.086 0.000 2.063 28 K HA -0.148 4.172 4.320 0.000 0.000 0.208 28 K C 2.007 178.472 176.600 -0.226 0.000 1.048 28 K CA 1.911 58.082 56.287 -0.194 0.000 0.928 28 K CB -0.692 31.778 32.500 -0.050 0.000 0.713 28 K HN 0.422 nan 8.250 nan 0.000 0.442 29 L N 0.098 121.265 121.223 -0.094 0.000 2.141 29 L HA -0.111 4.229 4.340 0.000 0.000 0.209 29 L C 2.236 179.147 176.870 0.069 0.000 1.094 29 L CA 0.779 55.655 54.840 0.060 0.000 0.763 29 L CB -0.338 41.730 42.059 0.015 0.000 0.908 29 L HN 0.158 nan 8.230 nan 0.000 0.437 30 L N -1.178 120.002 121.223 -0.071 0.000 2.046 30 L HA -0.185 4.155 4.340 0.000 0.000 0.208 30 L C 2.627 179.395 176.870 -0.170 0.000 1.077 30 L CA 1.076 55.868 54.840 -0.080 0.000 0.747 30 L CB -0.400 41.634 42.059 -0.041 0.000 0.896 30 L HN 0.220 nan 8.230 nan 0.000 0.432 31 S N -0.150 115.326 115.700 -0.373 0.000 2.325 31 S HA -0.095 4.375 4.470 0.000 0.000 0.214 31 S C 1.820 176.253 174.600 -0.278 0.000 1.031 31 S CA 0.680 58.662 58.200 -0.363 0.000 0.972 31 S CB -0.337 62.550 63.200 -0.523 0.000 0.908 31 S HN 0.114 nan 8.310 nan 0.000 0.453 32 L N 0.600 121.608 121.223 -0.358 0.000 2.137 32 L HA -0.070 4.270 4.340 0.000 0.000 0.213 32 L C 1.249 177.684 176.870 -0.725 0.000 1.085 32 L CA 1.758 56.256 54.840 -0.570 0.000 0.760 32 L CB -0.818 40.743 42.059 -0.829 0.000 0.893 32 L HN 0.302 nan 8.230 nan 0.000 0.434 33 F N -1.218 118.633 119.950 -0.165 0.000 2.654 33 F HA 0.204 4.731 4.527 0.000 0.000 0.303 33 F C 0.815 176.565 175.800 -0.082 0.000 1.099 33 F CA -0.734 57.201 58.000 -0.107 0.000 1.270 33 F CB -0.324 38.614 39.000 -0.104 0.000 1.024 33 F HN -0.158 nan 8.300 nan 0.000 0.548 34 K N 1.039 121.443 120.400 0.006 0.000 3.311 34 K HA -0.224 4.096 4.320 0.000 0.000 0.270 34 K C 0.575 177.194 176.600 0.031 0.000 0.927 34 K CA 0.161 56.446 56.287 -0.002 0.000 0.706 34 K CB -1.778 30.716 32.500 -0.009 0.000 1.418 34 K HN 0.472 nan 8.250 nan 0.000 0.459 35 L N -0.038 121.209 121.223 0.040 0.000 2.552 35 L HA -0.070 4.270 4.340 0.000 0.000 0.227 35 L C 2.118 178.998 176.870 0.016 0.000 1.146 35 L CA 1.450 56.308 54.840 0.030 0.000 0.858 35 L CB -0.392 41.679 42.059 0.021 0.000 0.969 35 L HN 0.525 nan 8.230 nan 0.000 0.451 36 T N -5.371 109.194 114.554 0.018 0.000 3.105 36 T HA 0.082 4.432 4.350 0.000 0.000 0.253 36 T C 1.168 175.878 174.700 0.015 0.000 1.047 36 T CA -0.226 61.886 62.100 0.020 0.000 0.944 36 T CB 0.066 68.956 68.868 0.036 0.000 1.016 36 T HN 0.148 nan 8.240 nan 0.000 0.544 37 E N 2.702 122.910 120.200 0.012 0.000 2.494 37 E HA 0.040 4.390 4.350 0.000 0.000 0.193 37 E C 1.151 177.756 176.600 0.009 0.000 1.074 37 E CA 0.203 56.609 56.400 0.011 0.000 0.867 37 E CB -0.205 29.501 29.700 0.010 0.000 0.924 37 E HN 0.800 nan 8.360 nan 0.000 0.502 38 T N -1.612 112.946 114.554 0.007 0.000 2.788 38 T HA 0.113 4.463 4.350 0.000 0.000 0.287 38 T C 0.727 175.428 174.700 0.002 0.000 1.007 38 T CA -0.523 61.578 62.100 0.002 0.000 1.005 38 T CB 1.872 70.737 68.868 -0.006 0.000 1.012 38 T HN -0.226 nan 8.240 nan 0.000 0.530 39 D N -0.758 119.642 120.400 -0.000 0.000 2.423 39 D HA 0.043 4.683 4.640 0.000 0.000 0.212 39 D C 0.320 176.619 176.300 -0.003 0.000 1.060 39 D CA 0.062 54.063 54.000 0.001 0.000 0.872 39 D CB 0.424 41.226 40.800 0.003 0.000 1.012 39 D HN 0.449 nan 8.370 nan 0.000 0.503 40 Q N 1.126 120.920 119.800 -0.009 0.000 2.394 40 Q HA 0.173 4.513 4.340 0.000 0.000 0.248 40 Q C 0.305 176.294 176.000 -0.019 0.000 0.992 40 Q CA 0.075 55.868 55.803 -0.018 0.000 0.888 40 Q CB 0.897 29.615 28.738 -0.033 0.000 1.257 40 Q HN 0.161 nan 8.270 nan 0.000 0.462 41 R N 0.987 121.474 120.500 -0.022 0.000 2.734 41 R HA 0.343 4.683 4.340 0.000 0.000 0.266 41 R C 0.014 176.298 176.300 -0.027 0.000 1.044 41 R CA 0.293 56.381 56.100 -0.020 0.000 1.128 41 R CB 0.313 30.601 30.300 -0.022 0.000 1.010 41 R HN 0.480 nan 8.270 nan 0.000 0.461 42 I N 0.518 121.077 120.570 -0.019 0.000 2.607 42 I HA 0.187 4.357 4.170 0.000 0.000 0.290 42 I C -0.751 175.359 176.117 -0.012 0.000 1.129 42 I CA -0.501 60.788 61.300 -0.018 0.000 1.042 42 I CB 2.733 40.729 38.000 -0.007 0.000 1.242 42 I HN 0.502 nan 8.210 nan 0.000 0.421 43 T N 6.748 121.292 114.554 -0.016 0.000 2.864 43 T HA 0.542 4.892 4.350 0.000 0.000 0.299 43 T C -0.617 174.079 174.700 -0.007 0.000 1.011 43 T CA -0.295 61.799 62.100 -0.011 0.000 0.975 43 T CB 1.116 69.973 68.868 -0.018 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.448 44 I N 1.519 122.092 120.570 0.003 0.000 2.693 44 I HA 0.929 5.099 4.170 0.000 0.000 0.303 44 I C -0.484 175.638 176.117 0.009 0.000 1.025 44 I CA -0.722 60.584 61.300 0.011 0.000 1.086 44 I CB 1.804 39.823 38.000 0.032 0.000 1.268 44 I HN 0.700 nan 8.210 nan 0.000 0.440 45 G N 7.198 116.005 108.800 0.011 0.000 2.707 45 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 45 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 45 G C -1.556 173.354 174.900 0.018 0.000 1.442 45 G CA -0.585 44.521 45.100 0.010 0.000 1.009 45 G HN 0.605 nan 8.290 nan 0.000 0.515 46 L N 1.302 122.534 121.223 0.015 0.000 2.323 46 L HA 0.500 4.840 4.340 0.000 0.000 0.265 46 L C 0.097 176.977 176.870 0.017 0.000 1.012 46 L CA -1.230 53.623 54.840 0.021 0.000 0.820 46 L CB 1.909 43.980 42.059 0.019 0.000 1.334 46 L HN 0.494 nan 8.230 nan 0.000 0.427 47 N N 0.919 119.634 118.700 0.024 0.000 2.727 47 N HA -0.176 4.564 4.740 0.000 0.000 0.249 47 N C -0.921 174.601 175.510 0.019 0.000 1.048 47 N CA 0.830 53.892 53.050 0.021 0.000 0.714 47 N CB -1.367 37.127 38.487 0.012 0.000 0.959 47 N HN 0.463 nan 8.380 nan 0.000 0.544 48 L N -3.156 118.082 121.223 0.025 0.000 2.400 48 L HA 0.841 5.181 4.340 0.000 0.000 0.264 48 L C -2.049 174.839 176.870 0.030 0.000 1.061 48 L CA -2.183 52.671 54.840 0.024 0.000 0.799 48 L CB -0.460 41.613 42.059 0.023 0.000 1.240 48 L HN -0.253 nan 8.230 nan 0.000 0.461 49 P HA 0.103 nan 4.420 nan 0.000 0.264 49 P C -0.483 176.842 177.300 0.042 0.000 1.183 49 P CA 0.263 63.380 63.100 0.028 0.000 0.763 49 P CB 0.576 32.290 31.700 0.024 0.000 0.807 50 S N 1.893 117.615 115.700 0.036 0.000 2.638 50 S HA 0.462 4.932 4.470 0.000 0.000 0.256 50 S C 1.179 175.791 174.600 0.020 0.000 1.089 50 S CA -0.086 58.138 58.200 0.040 0.000 1.020 50 S CB -0.370 62.844 63.200 0.023 0.000 1.252 50 S HN 0.379 nan 8.310 nan 0.000 0.542 51 G N 0.309 109.097 108.800 -0.019 0.000 3.180 51 G HA2 0.304 4.264 3.960 0.000 0.000 0.246 51 G HA3 0.304 4.264 3.960 0.000 0.000 0.246 51 G C 0.122 175.012 174.900 -0.016 0.000 0.939 51 G CA -0.072 45.007 45.100 -0.035 0.000 1.920 51 G HN 0.658 nan 8.290 nan 0.000 0.612 52 E N -1.914 118.285 120.200 -0.001 0.000 3.070 52 E HA -0.250 4.100 4.350 0.000 0.000 0.285 52 E C 0.897 177.496 176.600 -0.001 0.000 0.972 52 E CA 1.373 57.773 56.400 0.001 0.000 0.915 52 E CB -1.223 28.477 29.700 -0.000 0.000 1.466 52 E HN 0.651 nan 8.360 nan 0.000 0.432 53 M N -2.508 117.091 119.600 -0.002 0.000 3.311 53 M HA 0.213 4.693 4.480 0.000 0.000 0.513 53 M C 0.244 176.545 176.300 0.001 0.000 1.481 53 M CA 0.893 56.192 55.300 -0.001 0.000 0.844 53 M CB 1.072 33.669 32.600 -0.004 0.000 1.927 53 M HN 0.134 nan 8.290 nan 0.000 0.660 54 G N -0.153 108.649 108.800 0.003 0.000 3.214 54 G HA2 0.819 4.779 3.960 0.000 0.000 0.188 54 G HA3 0.819 4.779 3.960 0.000 0.000 0.188 54 G C -1.170 173.739 174.900 0.015 0.000 1.126 54 G CA -0.518 44.587 45.100 0.008 0.000 0.796 54 G HN 0.049 nan 8.290 nan 0.000 0.631 55 R N -0.272 120.240 120.500 0.021 0.000 2.707 55 R HA 0.574 4.915 4.340 0.000 0.000 0.272 55 R C -0.918 175.406 176.300 0.039 0.000 1.011 55 R CA -0.643 55.474 56.100 0.028 0.000 0.893 55 R CB 2.067 32.382 30.300 0.025 0.000 1.233 55 R HN 0.956 nan 8.270 nan 0.000 0.464 56 K N -0.236 120.193 120.400 0.047 0.000 2.578 56 K HA 0.528 4.848 4.320 0.000 0.000 0.287 56 K C -1.423 175.210 176.600 0.056 0.000 1.010 56 K CA -0.847 55.477 56.287 0.062 0.000 0.889 56 K CB 1.618 34.173 32.500 0.091 0.000 1.514 56 K HN 0.185 nan 8.250 nan 0.000 0.424 57 D N 0.381 120.817 120.400 0.060 0.000 2.299 57 D HA 0.555 5.195 4.640 0.000 0.000 0.243 57 D C -1.318 175.004 176.300 0.037 0.000 0.982 57 D CA -0.406 53.624 54.000 0.050 0.000 0.924 57 D CB 1.725 42.562 40.800 0.061 0.000 1.238 57 D HN 0.396 nan 8.370 nan 0.000 0.484 58 L N 1.177 122.414 121.223 0.024 0.000 2.464 58 L HA 0.542 4.882 4.340 0.000 0.000 0.266 58 L C -1.711 175.158 176.870 -0.002 0.000 0.965 58 L CA -0.408 54.432 54.840 0.001 0.000 0.833 58 L CB 1.506 43.562 42.059 -0.005 0.000 1.296 58 L HN 0.386 nan 8.230 nan 0.000 0.405 59 I N 4.758 125.317 120.570 -0.017 0.000 2.439 59 I HA 0.420 4.590 4.170 0.000 0.000 0.285 59 I C -0.640 175.456 176.117 -0.036 0.000 1.021 59 I CA -0.617 60.672 61.300 -0.018 0.000 1.091 59 I CB 1.580 39.569 38.000 -0.018 0.000 1.242 59 I HN 0.498 nan 8.210 nan 0.000 0.439 60 K N 8.147 128.527 120.400 -0.033 0.000 2.483 60 K HA 0.591 4.911 4.320 0.000 0.000 0.256 60 K C -0.789 175.781 176.600 -0.049 0.000 0.961 60 K CA -0.514 55.746 56.287 -0.045 0.000 0.873 60 K CB 2.238 34.714 32.500 -0.040 0.000 1.107 60 K HN 0.603 nan 8.250 nan 0.000 0.432 61 I N 0.005 120.535 120.570 -0.066 0.000 2.411 61 I HA 0.357 4.527 4.170 0.000 0.000 0.284 61 I C -0.226 175.828 176.117 -0.104 0.000 1.012 61 I CA -0.696 60.562 61.300 -0.070 0.000 1.119 61 I CB 1.200 39.163 38.000 -0.061 0.000 1.261 61 I HN 0.454 nan 8.210 nan 0.000 0.448 62 E N 3.913 124.055 120.200 -0.096 0.000 2.409 62 E HA 0.033 4.383 4.350 0.000 0.000 0.257 62 E C 0.140 176.653 176.600 -0.144 0.000 1.150 62 E CA -0.362 55.964 56.400 -0.123 0.000 0.942 62 E CB 0.188 29.831 29.700 -0.094 0.000 0.979 62 E HN 0.767 nan 8.360 nan 0.000 0.447 63 N N 0.586 119.178 118.700 -0.179 0.000 2.699 63 N HA -0.198 4.542 4.740 0.000 0.000 0.256 63 N C -1.714 173.666 175.510 -0.217 0.000 0.993 63 N CA 1.513 54.454 53.050 -0.181 0.000 0.759 63 N CB -0.736 37.705 38.487 -0.078 0.000 0.906 63 N HN 0.517 nan 8.380 nan 0.000 0.541 64 T N -0.394 113.927 114.554 -0.389 0.000 3.289 64 T HA 0.507 4.857 4.350 0.000 0.000 0.370 64 T C -1.332 173.078 174.700 -0.483 0.000 1.546 64 T CA -0.658 61.252 62.100 -0.317 0.000 1.144 64 T CB -0.018 68.766 68.868 -0.140 0.000 1.379 64 T HN 0.069 nan 8.240 nan 0.000 0.478 65 F N 2.703 122.644 119.950 -0.015 0.000 2.509 65 F HA 0.877 5.404 4.527 0.000 0.000 0.334 65 F C -0.066 175.717 175.800 -0.029 0.000 1.060 65 F CA -1.083 56.904 58.000 -0.023 0.000 0.997 65 F CB 1.273 40.262 39.000 -0.018 0.000 1.271 65 F HN 0.418 nan 8.300 nan 0.000 0.488 66 L N 0.263 121.603 121.223 0.196 0.000 2.303 66 L HA 0.653 4.993 4.340 0.000 0.000 0.266 66 L C -0.014 176.895 176.870 0.066 0.000 1.011 66 L CA -0.329 54.556 54.840 0.076 0.000 0.818 66 L CB 1.989 44.059 42.059 0.018 0.000 1.326 66 L HN 0.760 nan 8.230 nan 0.000 0.435 67 S N -0.089 115.627 115.700 0.027 0.000 2.753 67 S HA 0.453 4.923 4.470 0.000 0.000 0.302 67 S C 0.773 175.372 174.600 -0.002 0.000 1.104 67 S CA -0.111 58.096 58.200 0.012 0.000 0.968 67 S CB 0.959 64.167 63.200 0.013 0.000 1.278 67 S HN 0.641 nan 8.310 nan 0.000 0.549 68 E N 0.671 120.868 120.200 -0.005 0.000 2.033 68 E HA -0.132 4.218 4.350 0.000 0.000 0.189 68 E C 0.509 177.108 176.600 -0.002 0.000 0.979 68 E CA 1.306 57.702 56.400 -0.007 0.000 0.802 68 E CB -0.341 29.354 29.700 -0.008 0.000 0.763 68 E HN 0.785 nan 8.360 nan 0.000 0.449 69 D N 0.217 120.621 120.400 0.006 0.000 2.355 69 D HA -0.087 4.553 4.640 0.000 0.000 0.253 69 D C 0.915 177.227 176.300 0.021 0.000 1.187 69 D CA 0.347 54.357 54.000 0.017 0.000 0.900 69 D CB 0.297 41.111 40.800 0.022 0.000 0.915 69 D HN 0.361 nan 8.370 nan 0.000 0.516 70 Q N -0.445 119.356 119.800 0.002 0.000 2.599 70 Q HA 0.056 4.396 4.340 0.000 0.000 0.229 70 Q C 2.215 178.173 176.000 -0.069 0.000 0.800 70 Q CA -0.066 55.725 55.803 -0.019 0.000 0.937 70 Q CB 0.458 29.184 28.738 -0.019 0.000 1.285 70 Q HN 0.055 nan 8.270 nan 0.000 0.600 71 V N 2.474 122.354 119.914 -0.057 0.000 2.332 71 V HA -0.266 3.854 4.120 0.000 0.000 0.248 71 V C 1.497 177.557 176.094 -0.056 0.000 1.055 71 V CA 2.249 64.505 62.300 -0.072 0.000 1.038 71 V CB -0.505 31.291 31.823 -0.045 0.000 0.651 71 V HN 0.302 nan 8.190 nan 0.000 0.450 72 D N -0.449 119.936 120.400 -0.025 0.000 2.123 72 D HA -0.166 4.474 4.640 0.000 0.000 0.196 72 D C 2.270 178.580 176.300 0.016 0.000 0.992 72 D CA 0.935 54.933 54.000 -0.003 0.000 0.833 72 D CB -0.301 40.504 40.800 0.009 0.000 0.954 72 D HN 0.353 nan 8.370 nan 0.000 0.455 73 Q N -0.266 119.544 119.800 0.018 0.000 2.515 73 Q HA -0.076 4.264 4.340 0.000 0.000 0.215 73 Q C 1.794 177.855 176.000 0.101 0.000 0.983 73 Q CA 0.341 56.198 55.803 0.090 0.000 0.905 73 Q CB 0.005 28.812 28.738 0.114 0.000 0.961 73 Q HN 0.395 nan 8.270 nan 0.000 0.503 74 L N -0.958 120.259 121.223 -0.009 0.000 2.529 74 L HA 0.085 4.425 4.340 0.000 0.000 0.223 74 L C 2.056 178.995 176.870 0.115 0.000 1.113 74 L CA 0.628 55.485 54.840 0.027 0.000 0.861 74 L CB -0.867 41.142 42.059 -0.083 0.000 1.012 74 L HN 0.056 nan 8.230 nan 0.000 0.461 75 A N 0.724 123.582 122.820 0.064 0.000 1.884 75 A HA -0.283 4.037 4.320 0.000 0.000 0.219 75 A C 2.165 179.744 177.584 -0.009 0.000 1.197 75 A CA 1.951 54.002 52.037 0.023 0.000 0.637 75 A CB -0.778 18.223 19.000 0.001 0.000 0.827 75 A HN 0.344 nan 8.150 nan 0.000 0.450 76 L N -2.104 119.095 121.223 -0.040 0.000 2.275 76 L HA -0.067 4.273 4.340 0.000 0.000 0.215 76 L C 1.829 178.493 176.870 -0.342 0.000 1.119 76 L CA 1.708 56.395 54.840 -0.255 0.000 0.790 76 L CB -0.489 41.331 42.059 -0.399 0.000 0.919 76 L HN 0.529 nan 8.230 nan 0.000 0.443 77 Y N -1.513 118.812 120.300 0.042 0.000 2.594 77 Y HA 0.494 5.044 4.550 0.000 0.000 0.283 77 Y C 1.381 177.304 175.900 0.039 0.000 1.140 77 Y CA 0.058 58.192 58.100 0.056 0.000 1.261 77 Y CB -0.352 38.168 38.460 0.101 0.000 1.358 77 Y HN -0.004 nan 8.280 nan 0.000 0.513 78 A N 0.969 123.908 122.820 0.199 0.000 2.923 78 A HA 0.455 4.775 4.320 0.000 0.000 0.343 78 A C -2.313 175.310 177.584 0.064 0.000 1.199 78 A CA -1.320 50.782 52.037 0.108 0.000 0.878 78 A CB -0.026 19.023 19.000 0.082 0.000 1.104 78 A HN 0.064 nan 8.150 nan 0.000 0.483 79 P HA -0.152 nan 4.420 nan 0.000 0.210 79 P C 0.672 177.987 177.300 0.024 0.000 1.191 79 P CA 1.214 64.326 63.100 0.019 0.000 0.917 79 P CB 0.179 31.881 31.700 0.003 0.000 0.778 80 Q N -0.570 119.249 119.800 0.031 0.000 2.292 80 Q HA 0.336 4.676 4.340 0.000 0.000 0.247 80 Q C -0.213 175.833 176.000 0.076 0.000 0.911 80 Q CA -0.155 55.671 55.803 0.038 0.000 0.948 80 Q CB -0.758 27.993 28.738 0.021 0.000 1.093 80 Q HN 0.137 nan 8.270 nan 0.000 0.428 81 A N 0.091 122.951 122.820 0.067 0.000 2.292 81 A HA 0.623 4.943 4.320 0.000 0.000 0.319 81 A C -0.078 177.530 177.584 0.040 0.000 1.206 81 A CA -0.565 51.518 52.037 0.076 0.000 0.835 81 A CB 0.861 19.888 19.000 0.045 0.000 1.164 81 A HN 0.212 nan 8.150 nan 0.000 0.505 82 T N 1.212 115.783 114.554 0.027 0.000 2.907 82 T HA 0.515 4.865 4.350 0.000 0.000 0.284 82 T C -0.329 174.333 174.700 -0.064 0.000 1.004 82 T CA -0.340 61.751 62.100 -0.015 0.000 1.063 82 T CB 1.346 70.209 68.868 -0.008 0.000 0.992 82 T HN 0.438 nan 8.240 nan 0.000 0.483 83 V N 3.834 123.709 119.914 -0.065 0.000 2.327 83 V HA 0.277 4.397 4.120 0.000 0.000 0.272 83 V C -0.336 175.703 176.094 -0.091 0.000 1.019 83 V CA -1.103 61.152 62.300 -0.075 0.000 0.814 83 V CB 0.636 32.424 31.823 -0.057 0.000 1.040 83 V HN 0.770 nan 8.190 nan 0.000 0.440 84 N N 4.595 123.219 118.700 -0.127 0.000 2.402 84 N HA 0.249 4.989 4.740 0.000 0.000 0.252 84 N C 0.290 175.721 175.510 -0.130 0.000 1.118 84 N CA -0.196 52.736 53.050 -0.197 0.000 0.945 84 N CB 1.057 39.365 38.487 -0.298 0.000 1.147 84 N HN 0.507 nan 8.380 nan 0.000 0.495 85 R N 1.897 122.353 120.500 -0.072 0.000 2.570 85 R HA 0.125 4.465 4.340 0.000 0.000 0.277 85 R C 0.587 176.915 176.300 0.046 0.000 1.039 85 R CA 0.421 56.563 56.100 0.071 0.000 1.065 85 R CB 0.804 31.191 30.300 0.146 0.000 0.964 85 R HN 0.557 nan 8.270 nan 0.000 0.428 86 I N 2.297 122.924 120.570 0.095 0.000 3.176 86 I HA -0.049 4.121 4.170 0.000 0.000 0.339 86 I C 1.042 177.232 176.117 0.122 0.000 1.505 86 I CA 0.011 61.373 61.300 0.104 0.000 0.969 86 I CB 0.373 38.408 38.000 0.059 0.000 1.636 86 I HN 0.655 nan 8.210 nan 0.000 0.523 87 D N 1.893 122.426 120.400 0.221 0.000 2.309 87 D HA -0.151 4.489 4.640 0.000 0.000 0.212 87 D C -0.125 176.263 176.300 0.146 0.000 0.968 87 D CA 1.249 55.375 54.000 0.210 0.000 0.882 87 D CB 0.316 41.318 40.800 0.336 0.000 0.918 87 D HN 0.369 nan 8.370 nan 0.000 0.503 88 N N -1.546 117.259 118.700 0.174 0.000 3.902 88 N HA -0.099 4.641 4.740 0.000 0.000 0.106 88 N C -1.107 174.576 175.510 0.289 0.000 0.830 88 N CA -0.275 52.884 53.050 0.182 0.000 3.172 88 N CB -1.318 37.231 38.487 0.104 0.000 1.273 88 N HN -0.043 nan 8.380 nan 0.000 0.808 89 Y N -0.884 119.440 120.300 0.040 0.000 4.490 89 Y HA -0.235 4.315 4.550 0.000 0.000 0.233 89 Y C 0.477 176.395 175.900 0.030 0.000 1.101 89 Y CA 0.669 58.788 58.100 0.031 0.000 2.010 89 Y CB -1.340 37.131 38.460 0.018 0.000 1.622 89 Y HN 0.335 nan 8.280 nan 0.000 0.675 90 E N 0.317 120.594 120.200 0.128 0.000 2.651 90 E HA 0.138 4.488 4.350 0.000 0.000 0.236 90 E C 0.487 177.087 176.600 0.000 0.000 1.422 90 E CA 0.157 56.592 56.400 0.058 0.000 1.534 90 E CB -0.248 29.476 29.700 0.039 0.000 1.381 90 E HN 0.165 nan 8.360 nan 0.000 0.435 91 V N 0.259 120.159 119.914 -0.023 0.000 2.743 91 V HA 0.107 4.227 4.120 0.000 0.000 0.301 91 V C 1.056 177.125 176.094 -0.041 0.000 1.057 91 V CA -0.202 62.060 62.300 -0.063 0.000 1.006 91 V CB 1.984 33.722 31.823 -0.141 0.000 1.024 91 V HN 0.050 nan 8.190 nan 0.000 0.473 92 V N 3.178 123.066 119.914 -0.042 0.000 3.405 92 V HA 0.433 4.553 4.120 0.000 0.000 0.211 92 V C 1.121 177.200 176.094 -0.025 0.000 1.151 92 V CA 0.832 63.115 62.300 -0.028 0.000 1.323 92 V CB 0.061 31.866 31.823 -0.030 0.000 1.357 92 V HN 0.905 nan 8.190 nan 0.000 0.506 93 G N 0.208 108.992 108.800 -0.027 0.000 2.539 93 G HA2 0.239 4.199 3.960 0.000 0.000 0.258 93 G HA3 0.239 4.199 3.960 0.000 0.000 0.258 93 G C -0.319 174.565 174.900 -0.025 0.000 1.202 93 G CA -0.462 44.625 45.100 -0.021 0.000 0.851 93 G HN 0.476 nan 8.290 nan 0.000 0.556 94 K N 1.529 121.918 120.400 -0.018 0.000 1.985 94 K HA 0.044 4.364 4.320 0.000 0.000 0.234 94 K C 0.812 177.400 176.600 -0.021 0.000 1.140 94 K CA 0.195 56.471 56.287 -0.018 0.000 1.141 94 K CB -0.174 32.321 32.500 -0.007 0.000 1.165 94 K HN 0.478 nan 8.250 nan 0.000 0.301 95 S N 3.797 119.478 115.700 -0.032 0.000 2.560 95 S HA 0.047 4.517 4.470 0.000 0.000 0.323 95 S C -0.049 174.536 174.600 -0.025 0.000 1.191 95 S CA -0.436 57.745 58.200 -0.032 0.000 1.231 95 S CB 0.121 63.295 63.200 -0.044 0.000 1.224 95 S HN 0.416 nan 8.310 nan 0.000 0.545 96 R N 2.551 123.041 120.500 -0.016 0.000 2.628 96 R HA 0.402 4.742 4.340 0.000 0.000 0.288 96 R C -3.135 173.159 176.300 -0.009 0.000 0.980 96 R CA -2.263 53.832 56.100 -0.009 0.000 0.891 96 R CB 1.581 31.881 30.300 -0.000 0.000 1.188 96 R HN 0.327 nan 8.270 nan 0.000 0.450 97 P HA 0.027 nan 4.420 nan 0.000 0.260 97 P C -0.760 176.537 177.300 -0.006 0.000 1.207 97 P CA 0.559 63.654 63.100 -0.008 0.000 0.780 97 P CB 0.672 32.370 31.700 -0.005 0.000 0.789 98 S N 2.285 117.981 115.700 -0.006 0.000 2.722 98 S HA 0.434 4.904 4.470 0.000 0.000 0.292 98 S C 0.056 174.653 174.600 -0.006 0.000 1.135 98 S CA -0.782 57.414 58.200 -0.007 0.000 1.003 98 S CB 0.579 63.775 63.200 -0.006 0.000 1.067 98 S HN 0.291 nan 8.310 nan 0.000 0.546 99 L N 2.907 124.124 121.223 -0.010 0.000 2.361 99 L HA 0.282 4.622 4.340 0.000 0.000 0.278 99 L C -2.121 174.752 176.870 0.004 0.000 1.113 99 L CA -1.548 53.286 54.840 -0.010 0.000 0.849 99 L CB 0.222 42.267 42.059 -0.024 0.000 1.155 99 L HN 0.378 nan 8.230 nan 0.000 0.452 100 P HA 0.112 nan 4.420 nan 0.000 0.274 100 P C 0.191 177.509 177.300 0.030 0.000 1.237 100 P CA -0.407 62.711 63.100 0.029 0.000 0.793 100 P CB 0.904 32.635 31.700 0.051 0.000 0.977 101 E N 0.038 120.256 120.200 0.029 0.000 2.216 101 E HA -0.034 4.316 4.350 0.000 0.000 0.192 101 E C 0.153 176.779 176.600 0.044 0.000 0.988 101 E CA 0.841 57.258 56.400 0.028 0.000 0.834 101 E CB 0.206 29.918 29.700 0.019 0.000 0.772 101 E HN 0.305 nan 8.360 nan 0.000 0.479 102 R N -0.108 120.426 120.500 0.056 0.000 2.673 102 R HA 0.522 4.862 4.340 0.000 0.000 0.281 102 R C -1.081 175.284 176.300 0.109 0.000 0.991 102 R CA -0.541 55.606 56.100 0.079 0.000 0.896 102 R CB 2.038 32.371 30.300 0.055 0.000 1.201 102 R HN -0.068 nan 8.270 nan 0.000 0.457 103 I N 2.491 123.155 120.570 0.157 0.000 2.439 103 I HA 0.297 4.467 4.170 0.000 0.000 0.283 103 I C -0.875 175.377 176.117 0.225 0.000 1.023 103 I CA -0.648 60.762 61.300 0.183 0.000 1.100 103 I CB 1.678 39.781 38.000 0.171 0.000 1.238 103 I HN 0.432 nan 8.210 nan 0.000 0.445 104 D N 4.949 125.457 120.400 0.181 0.000 2.392 104 D HA 0.375 5.015 4.640 0.000 0.000 0.246 104 D C 0.591 176.970 176.300 0.133 0.000 1.013 104 D CA -0.344 53.757 54.000 0.169 0.000 0.993 104 D CB 0.949 41.819 40.800 0.117 0.000 1.219 104 D HN 0.448 nan 8.370 nan 0.000 0.538 105 N N -1.113 117.658 118.700 0.118 0.000 2.853 105 N HA -0.210 4.530 4.740 0.000 0.000 0.239 105 N C 1.169 176.674 175.510 -0.009 0.000 0.967 105 N CA 1.545 54.628 53.050 0.056 0.000 0.973 105 N CB -1.111 37.394 38.487 0.030 0.000 1.104 105 N HN 0.372 nan 8.380 nan 0.000 0.602 106 V N -3.236 116.674 119.914 -0.007 0.000 2.996 106 V HA 0.292 4.412 4.120 0.000 0.000 0.235 106 V C 1.358 177.437 176.094 -0.025 0.000 1.205 106 V CA 0.062 62.299 62.300 -0.106 0.000 1.225 106 V CB -0.068 31.600 31.823 -0.258 0.000 0.995 106 V HN 0.093 nan 8.190 nan 0.000 0.484 107 L N 1.575 122.809 121.223 0.018 0.000 2.473 107 L HA 0.433 4.773 4.340 0.000 0.000 0.268 107 L C -0.334 176.553 176.870 0.029 0.000 1.215 107 L CA -0.131 54.653 54.840 -0.095 0.000 0.823 107 L CB 0.832 42.609 42.059 -0.471 0.000 1.099 107 L HN 0.071 nan 8.230 nan 0.000 0.483 108 V N 0.737 120.630 119.914 -0.034 0.000 2.483 108 V HA 0.131 4.251 4.120 0.000 0.000 0.297 108 V C -0.106 176.080 176.094 0.154 0.000 1.027 108 V CA -0.750 61.628 62.300 0.129 0.000 0.855 108 V CB 1.750 33.618 31.823 0.075 0.000 0.995 108 V HN 0.911 nan 8.190 nan 0.000 0.424 109 C N 8.097 127.661 119.300 0.440 0.000 2.590 109 C HA 0.177 4.637 4.460 0.000 0.000 0.411 109 C C -0.471 174.603 174.990 0.141 0.000 1.420 109 C CA -0.564 58.691 59.018 0.395 0.000 1.643 109 C CB 0.393 28.319 27.740 0.310 0.000 2.528 109 C HN 0.813 nan 8.230 nan 0.000 0.606 110 P HA -0.055 nan 4.420 nan 0.000 0.223 110 P C 0.064 177.273 177.300 -0.152 0.000 1.151 110 P CA 0.819 63.695 63.100 -0.374 0.000 0.787 110 P CB -0.161 31.017 31.700 -0.870 0.000 0.788 111 N N 0.195 118.892 118.700 -0.004 0.000 2.416 111 N HA -0.029 4.711 4.740 0.000 0.000 0.271 111 N C 1.056 176.735 175.510 0.281 0.000 1.245 111 N CA 0.343 53.523 53.050 0.217 0.000 0.940 111 N CB 0.081 38.780 38.487 0.353 0.000 1.175 111 N HN -0.047 nan 8.380 nan 0.000 0.483 112 S N 2.775 118.567 115.700 0.153 0.000 2.419 112 S HA -0.175 4.295 4.470 0.000 0.000 0.233 112 S C 1.339 176.044 174.600 0.176 0.000 1.016 112 S CA 0.949 59.207 58.200 0.097 0.000 0.974 112 S CB -0.206 62.999 63.200 0.009 0.000 0.786 112 S HN 0.644 nan 8.310 nan 0.000 0.492 113 N N 0.382 119.176 118.700 0.156 0.000 2.322 113 N HA 0.126 4.866 4.740 0.000 0.000 0.194 113 N C -0.115 175.462 175.510 0.112 0.000 1.126 113 N CA -0.202 52.919 53.050 0.119 0.000 0.845 113 N CB -0.097 38.440 38.487 0.084 0.000 0.976 113 N HN 0.527 nan 8.380 nan 0.000 0.475 114 C N 0.310 119.693 119.300 0.140 0.000 2.632 114 C HA 0.177 4.637 4.460 0.000 0.000 0.415 114 C C 2.193 177.126 174.990 -0.096 0.000 1.332 114 C CA -0.756 58.260 59.018 -0.003 0.000 1.874 114 C CB -1.210 26.466 27.740 -0.107 0.000 2.596 114 C HN 0.516 nan 8.230 nan 0.000 0.590 115 I N 4.945 125.453 120.570 -0.103 0.000 2.423 115 I HA -0.130 4.040 4.170 0.000 0.000 0.254 115 I C 2.526 178.475 176.117 -0.281 0.000 1.151 115 I CA 2.363 63.576 61.300 -0.145 0.000 1.421 115 I CB -0.069 37.857 38.000 -0.124 0.000 1.079 115 I HN 0.912 nan 8.210 nan 0.000 0.431 116 S N -1.037 114.394 115.700 -0.448 0.000 2.442 116 S HA -0.261 4.209 4.470 0.000 0.000 0.236 116 S C 1.910 176.320 174.600 -0.316 0.000 1.007 116 S CA 1.450 59.331 58.200 -0.533 0.000 0.965 116 S CB -1.073 61.819 63.200 -0.513 0.000 0.773 116 S HN 0.674 nan 8.310 nan 0.000 0.504 117 H N 1.655 120.672 119.070 -0.088 0.000 2.326 117 H HA 0.268 4.824 4.556 0.000 0.000 0.301 117 H C 2.082 177.378 175.328 -0.054 0.000 1.081 117 H CA 1.132 57.150 56.048 -0.051 0.000 1.334 117 H CB -0.173 29.573 29.762 -0.028 0.000 1.385 117 H HN 0.593 nan 8.280 nan 0.000 0.504 118 A N 0.691 123.547 122.820 0.059 0.000 2.462 118 A HA 0.109 4.429 4.320 0.000 0.000 0.261 118 A C -0.079 177.490 177.584 -0.025 0.000 1.323 118 A CA -0.073 51.974 52.037 0.016 0.000 0.913 118 A CB 0.192 19.201 19.000 0.016 0.000 1.028 118 A HN 0.196 nan 8.150 nan 0.000 0.511 119 E N -0.093 120.070 120.200 -0.061 0.000 2.336 119 E HA 0.388 4.738 4.350 0.000 0.000 0.267 119 E C -2.805 173.747 176.600 -0.079 0.000 0.906 119 E CA -2.060 54.290 56.400 -0.084 0.000 0.781 119 E CB 1.196 30.812 29.700 -0.139 0.000 1.261 119 E HN -0.058 nan 8.360 nan 0.000 0.436 120 P HA 0.096 nan 4.420 nan 0.000 0.220 120 P C -0.521 176.755 177.300 -0.040 0.000 1.806 120 P CA -0.026 63.051 63.100 -0.039 0.000 0.976 120 P CB -0.186 31.500 31.700 -0.023 0.000 1.952 121 V N -2.963 116.911 119.914 -0.066 0.000 3.102 121 V HA 0.678 4.798 4.120 0.000 0.000 0.312 121 V C -0.128 175.967 176.094 0.001 0.000 1.135 121 V CA -0.996 61.280 62.300 -0.040 0.000 1.022 121 V CB 2.075 33.809 31.823 -0.149 0.000 1.056 121 V HN -0.051 nan 8.190 nan 0.000 0.436 122 S N 1.881 117.630 115.700 0.081 0.000 2.554 122 S HA 0.586 5.056 4.470 0.000 0.000 0.278 122 S C 0.357 175.061 174.600 0.175 0.000 1.242 122 S CA -0.183 58.076 58.200 0.099 0.000 1.051 122 S CB 1.264 64.518 63.200 0.090 0.000 0.986 122 S HN 1.352 nan 8.310 nan 0.000 0.502 123 S N 1.886 117.685 115.700 0.165 0.000 2.584 123 S HA 0.528 4.998 4.470 0.000 0.000 0.270 123 S C -0.006 174.711 174.600 0.195 0.000 1.346 123 S CA -0.585 57.752 58.200 0.229 0.000 1.018 123 S CB 0.950 64.365 63.200 0.360 0.000 0.899 123 S HN 0.606 nan 8.310 nan 0.000 0.542 124 S N 1.030 116.739 115.700 0.015 0.000 2.605 124 S HA 0.611 5.081 4.470 0.000 0.000 0.279 124 S C -1.904 172.511 174.600 -0.307 0.000 1.166 124 S CA -0.773 57.411 58.200 -0.027 0.000 0.975 124 S CB 0.012 63.147 63.200 -0.109 0.000 1.111 124 S HN 0.568 nan 8.310 nan 0.000 0.465 125 F N 2.509 122.483 119.950 0.040 0.000 2.540 125 F HA 0.772 5.299 4.527 0.000 0.000 0.317 125 F C 0.523 176.341 175.800 0.030 0.000 1.104 125 F CA -0.667 57.361 58.000 0.046 0.000 0.913 125 F CB 1.997 41.045 39.000 0.080 0.000 1.170 125 F HN 0.705 nan 8.300 nan 0.000 0.450 126 A N 2.177 125.093 122.820 0.160 0.000 2.354 126 A HA 0.731 5.051 4.320 0.000 0.000 0.269 126 A C -0.797 176.859 177.584 0.121 0.000 1.109 126 A CA -0.497 51.597 52.037 0.096 0.000 0.800 126 A CB 0.547 19.571 19.000 0.039 0.000 1.045 126 A HN 0.560 nan 8.150 nan 0.000 0.489 127 V N 2.579 122.541 119.914 0.081 0.000 2.513 127 V HA 0.625 4.745 4.120 0.000 0.000 0.299 127 V C 0.165 176.281 176.094 0.036 0.000 1.035 127 V CA -0.483 61.854 62.300 0.061 0.000 0.889 127 V CB 1.451 33.299 31.823 0.042 0.000 0.988 127 V HN 0.947 nan 8.190 nan 0.000 0.440 128 R N 2.523 123.042 120.500 0.032 0.000 2.515 128 R HA 0.370 4.710 4.340 0.000 0.000 0.291 128 R C -0.813 175.495 176.300 0.014 0.000 1.046 128 R CA -0.737 55.375 56.100 0.020 0.000 0.914 128 R CB 2.024 32.338 30.300 0.023 0.000 1.191 128 R HN 0.569 nan 8.270 nan 0.000 0.435 129 K N 3.253 123.655 120.400 0.003 0.000 2.276 129 K HA 0.308 4.628 4.320 0.000 0.000 0.283 129 K C -0.483 176.123 176.600 0.009 0.000 1.044 129 K CA -0.085 56.200 56.287 -0.004 0.000 0.944 129 K CB 0.890 33.381 32.500 -0.015 0.000 1.012 129 K HN 0.470 nan 8.250 nan 0.000 0.472 130 R N 0.756 121.268 120.500 0.020 0.000 2.892 130 R HA 0.427 4.767 4.340 0.000 0.000 0.265 130 R C -1.005 175.310 176.300 0.025 0.000 1.025 130 R CA -0.605 55.511 56.100 0.026 0.000 0.982 130 R CB 1.713 32.036 30.300 0.039 0.000 1.185 130 R HN 0.682 nan 8.270 nan 0.000 0.484 131 A N 2.461 125.294 122.820 0.021 0.000 2.438 131 A HA 0.173 4.493 4.320 0.000 0.000 0.280 131 A C -0.223 177.377 177.584 0.028 0.000 1.160 131 A CA 0.014 52.063 52.037 0.019 0.000 0.821 131 A CB -0.411 18.597 19.000 0.014 0.000 1.101 131 A HN 0.894 nan 8.150 nan 0.000 0.515 132 N N 0.532 119.252 118.700 0.033 0.000 2.948 132 N HA -0.168 4.572 4.740 0.000 0.000 0.239 132 N C -0.483 175.072 175.510 0.075 0.000 0.954 132 N CA 1.841 54.917 53.050 0.043 0.000 0.941 132 N CB -1.152 37.352 38.487 0.028 0.000 1.101 132 N HN 0.860 nan 8.380 nan 0.000 0.579 133 D N -0.853 119.602 120.400 0.092 0.000 2.643 133 D HA 0.689 5.329 4.640 0.000 0.000 0.283 133 D C -1.230 175.167 176.300 0.161 0.000 1.242 133 D CA -0.461 53.634 54.000 0.158 0.000 0.863 133 D CB 1.718 42.572 40.800 0.090 0.000 1.382 133 D HN 0.036 nan 8.370 nan 0.000 0.444 134 I N 1.144 121.877 120.570 0.271 0.000 2.512 134 I HA 0.582 4.752 4.170 0.000 0.000 0.287 134 I C -0.815 175.411 176.117 0.182 0.000 1.069 134 I CA -0.914 60.474 61.300 0.147 0.000 1.056 134 I CB 1.944 39.885 38.000 -0.099 0.000 1.229 134 I HN 0.419 nan 8.210 nan 0.000 0.429 135 A N 7.913 130.794 122.820 0.102 0.000 2.289 135 A HA 0.824 5.144 4.320 0.000 0.000 0.298 135 A C -0.738 176.917 177.584 0.117 0.000 1.208 135 A CA -0.312 51.786 52.037 0.103 0.000 0.845 135 A CB 0.506 19.542 19.000 0.060 0.000 1.125 135 A HN 0.700 nan 8.150 nan 0.000 0.517 136 L N 2.666 123.994 121.223 0.176 0.000 2.343 136 L HA 0.456 4.796 4.340 0.000 0.000 0.278 136 L C 0.093 177.181 176.870 0.364 0.000 0.996 136 L CA -0.389 54.603 54.840 0.253 0.000 0.831 136 L CB 1.772 43.949 42.059 0.197 0.000 1.232 136 L HN 0.736 nan 8.230 nan 0.000 0.413 137 K N 2.812 123.378 120.400 0.277 0.000 2.263 137 K HA 0.300 4.620 4.320 0.000 0.000 0.272 137 K C -0.550 176.107 176.600 0.096 0.000 1.033 137 K CA -0.533 55.856 56.287 0.171 0.000 0.884 137 K CB 1.364 33.891 32.500 0.046 0.000 1.107 137 K HN 0.659 nan 8.250 nan 0.000 0.460 138 C N 5.409 124.729 119.300 0.033 0.000 2.633 138 C HA 0.043 4.503 4.460 0.000 0.000 0.415 138 C C 1.898 176.698 174.990 -0.316 0.000 1.393 138 C CA -0.014 58.757 59.018 -0.411 0.000 1.700 138 C CB -0.334 27.288 27.740 -0.197 0.000 2.541 138 C HN 1.060 nan 8.230 nan 0.000 0.603 139 K N 3.486 123.605 120.400 -0.468 0.000 2.152 139 K HA -0.151 4.169 4.320 0.000 0.000 0.206 139 K C 0.842 177.137 176.600 -0.507 0.000 1.048 139 K CA 2.073 58.077 56.287 -0.472 0.000 0.933 139 K CB -0.127 31.999 32.500 -0.624 0.000 0.721 139 K HN 0.897 nan 8.250 nan 0.000 0.447 140 Y N 0.353 120.540 120.300 -0.189 0.000 2.159 140 Y HA -0.140 4.410 4.550 0.000 0.000 0.285 140 Y C 2.810 178.657 175.900 -0.088 0.000 1.106 140 Y CA 1.183 59.206 58.100 -0.129 0.000 1.095 140 Y CB -0.853 37.519 38.460 -0.146 0.000 1.015 140 Y HN 0.311 nan 8.280 nan 0.000 0.491 141 C N -0.289 119.066 119.300 0.092 0.000 2.481 141 C HA 0.133 4.593 4.460 0.000 0.000 0.275 141 C C 0.896 175.901 174.990 0.025 0.000 1.419 141 C CA 0.160 59.217 59.018 0.065 0.000 1.773 141 C CB -1.254 26.544 27.740 0.098 0.000 1.862 141 C HN 0.691 nan 8.230 nan 0.000 0.530 142 E N -0.325 119.868 120.200 -0.011 0.000 3.070 142 E HA -0.159 4.191 4.350 0.000 0.000 0.285 142 E C -0.612 175.962 176.600 -0.044 0.000 0.972 142 E CA 0.612 56.989 56.400 -0.038 0.000 0.915 142 E CB -0.948 28.728 29.700 -0.039 0.000 1.466 142 E HN 0.688 nan 8.360 nan 0.000 0.432 143 K N 1.179 121.566 120.400 -0.023 0.000 2.143 143 K HA 0.371 4.691 4.320 0.000 0.000 0.272 143 K C -0.010 176.392 176.600 -0.331 0.000 1.001 143 K CA -0.187 55.992 56.287 -0.180 0.000 0.915 143 K CB 1.362 33.797 32.500 -0.108 0.000 1.047 143 K HN 0.143 nan 8.250 nan 0.000 0.458 144 E N 2.277 122.148 120.200 -0.548 0.000 2.187 144 E HA 0.434 4.784 4.350 0.000 0.000 0.268 144 E C -1.146 175.063 176.600 -0.653 0.000 0.896 144 E CA -0.444 55.721 56.400 -0.391 0.000 0.766 144 E CB 0.734 30.339 29.700 -0.158 0.000 1.142 144 E HN 0.297 nan 8.360 nan 0.000 0.408 145 F N 0.589 120.595 119.950 0.094 0.000 2.740 145 F HA 0.438 4.965 4.527 0.000 0.000 0.357 145 F C 0.343 176.169 175.800 0.044 0.000 1.141 145 F CA -1.062 56.972 58.000 0.058 0.000 1.044 145 F CB 1.305 40.338 39.000 0.055 0.000 1.430 145 F HN 0.348 nan 8.300 nan 0.000 0.518 146 S N -0.654 115.182 115.700 0.227 0.000 2.565 146 S HA 0.201 4.671 4.470 0.000 0.000 0.290 146 S C 0.776 175.410 174.600 0.057 0.000 1.150 146 S CA -0.507 57.762 58.200 0.116 0.000 1.058 146 S CB 0.794 64.004 63.200 0.017 0.000 1.032 146 S HN 0.832 nan 8.310 nan 0.000 0.510 147 H N 2.542 121.610 119.070 -0.003 0.000 2.457 147 H HA -0.096 4.460 4.556 0.000 0.000 0.297 147 H C 0.922 176.209 175.328 -0.068 0.000 1.092 147 H CA 1.600 57.608 56.048 -0.068 0.000 1.309 147 H CB -0.762 28.938 29.762 -0.103 0.000 1.382 147 H HN 0.614 nan 8.280 nan 0.000 0.535 148 N N 0.950 119.287 118.700 -0.606 0.000 2.223 148 N HA -0.086 4.655 4.740 0.000 0.000 0.185 148 N C 2.124 177.527 175.510 -0.179 0.000 1.016 148 N CA 1.250 54.063 53.050 -0.395 0.000 0.863 148 N CB -0.035 38.237 38.487 -0.360 0.000 0.983 148 N HN 0.275 nan 8.380 nan 0.000 0.429 149 V N 0.792 120.633 119.914 -0.121 0.000 2.302 149 V HA -0.101 4.019 4.120 0.000 0.000 0.243 149 V C 2.430 178.445 176.094 -0.132 0.000 1.036 149 V CA 0.958 63.210 62.300 -0.080 0.000 1.020 149 V CB -0.498 31.329 31.823 0.007 0.000 0.657 149 V HN 0.014 nan 8.190 nan 0.000 0.453 150 V N 0.107 119.934 119.914 -0.144 0.000 2.720 150 V HA -0.172 3.948 4.120 0.000 0.000 0.256 150 V C 1.981 177.988 176.094 -0.146 0.000 1.082 150 V CA 1.557 63.736 62.300 -0.201 0.000 1.101 150 V CB -0.604 31.068 31.823 -0.252 0.000 0.693 150 V HN 0.464 nan 8.190 nan 0.000 0.479 151 L N -1.101 120.059 121.223 -0.105 0.000 2.607 151 L HA 0.287 4.628 4.340 0.000 0.000 0.228 151 L C 1.925 178.767 176.870 -0.047 0.000 1.123 151 L CA 0.581 55.385 54.840 -0.059 0.000 0.890 151 L CB -0.243 41.792 42.059 -0.041 0.000 1.103 151 L HN 0.327 nan 8.230 nan 0.000 0.468 152 A N -0.266 122.513 122.820 -0.067 0.000 2.213 152 A HA 0.203 4.523 4.320 0.000 0.000 0.220 152 A C 0.614 178.163 177.584 -0.059 0.000 2.232 152 A CA 0.442 52.447 52.037 -0.053 0.000 1.017 152 A CB -0.027 18.940 19.000 -0.055 0.000 1.372 152 A HN 0.373 nan 8.150 nan 0.000 0.614 153 N N 0.000 118.655 118.700 -0.075 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 153 N CB 0.000 38.433 38.487 -0.091 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667