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 3k14_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.274 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 D N 1.639 121.851 120.400 -0.313 0.000 2.619 2 D HA 0.502 5.141 4.640 -0.001 0.000 0.224 2 D C -0.577 175.652 176.300 -0.118 0.000 1.133 2 D CA -0.053 53.870 54.000 -0.130 0.000 1.017 2 D CB -0.791 39.959 40.800 -0.084 0.000 1.077 2 D HN 0.495 nan 8.370 nan 0.000 0.503 3 F N 1.926 121.924 119.950 0.080 0.000 2.410 3 F HA 0.443 4.969 4.527 -0.001 0.000 0.334 3 F C 1.280 177.131 175.800 0.085 0.000 1.134 3 F CA -0.151 57.899 58.000 0.083 0.000 1.227 3 F CB 0.761 39.792 39.000 0.051 0.000 1.194 3 F HN -0.078 nan 8.300 nan 0.000 0.571 4 R N 2.732 123.396 120.500 0.275 0.000 2.668 4 R HA 0.584 4.923 4.340 -0.001 0.000 0.272 4 R C -1.067 175.283 176.300 0.082 0.000 1.019 4 R CA -0.836 55.345 56.100 0.134 0.000 0.894 4 R CB 2.032 32.358 30.300 0.044 0.000 1.228 4 R HN 0.789 nan 8.270 nan 0.000 0.460 5 I N -2.119 118.476 120.570 0.042 0.000 2.648 5 I HA 0.923 5.092 4.170 -0.001 0.000 0.304 5 I C -0.049 176.064 176.117 -0.006 0.000 1.009 5 I CA -0.868 60.443 61.300 0.018 0.000 1.114 5 I CB 2.538 40.548 38.000 0.017 0.000 1.293 5 I HN 0.551 nan 8.210 nan 0.000 0.449 6 G N 3.400 112.194 108.800 -0.009 0.000 2.619 6 G HA2 0.655 4.615 3.960 -0.001 0.000 0.296 6 G HA3 0.655 4.615 3.960 -0.001 0.000 0.296 6 G C -1.753 173.153 174.900 0.009 0.000 1.334 6 G CA -0.642 44.454 45.100 -0.007 0.000 0.934 6 G HN 0.859 nan 8.290 nan 0.000 0.476 7 Q N -0.799 119.016 119.800 0.024 0.000 2.389 7 Q HA 0.780 5.119 4.340 -0.001 0.000 0.277 7 Q C -0.473 175.566 176.000 0.064 0.000 1.082 7 Q CA -0.897 54.929 55.803 0.039 0.000 0.810 7 Q CB 2.040 30.801 28.738 0.038 0.000 1.374 7 Q HN 1.054 nan 8.270 nan 0.000 0.422 8 G N 0.457 109.307 108.800 0.083 0.000 2.612 8 G HA2 0.580 4.539 3.960 -0.001 0.000 0.298 8 G HA3 0.580 4.539 3.960 -0.001 0.000 0.298 8 G C -2.328 172.679 174.900 0.178 0.000 1.336 8 G CA -0.821 44.349 45.100 0.118 0.000 0.953 8 G HN 0.597 nan 8.290 nan 0.000 0.482 9 Y N 0.873 121.204 120.300 0.053 0.000 2.492 9 Y HA 0.670 5.220 4.550 -0.001 0.000 0.346 9 Y C -1.656 174.287 175.900 0.072 0.000 0.997 9 Y CA -0.964 57.169 58.100 0.054 0.000 1.025 9 Y CB 2.788 41.274 38.460 0.043 0.000 1.263 9 Y HN 0.615 nan 8.280 nan 0.000 0.454 10 D N 3.099 123.106 120.400 -0.655 0.000 2.655 10 D HA 0.580 5.219 4.640 -0.001 0.000 0.229 10 D C -2.022 173.892 176.300 -0.644 0.000 1.229 10 D CA -0.241 53.447 54.000 -0.520 0.000 0.807 10 D CB 2.653 43.414 40.800 -0.064 0.000 1.514 10 D HN 0.541 nan 8.370 nan 0.000 0.444 11 V N 3.028 122.695 119.914 -0.411 0.000 2.932 11 V HA 0.568 4.688 4.120 -0.001 0.000 0.307 11 V C -1.733 174.237 176.094 -0.207 0.000 1.147 11 V CA -0.308 61.871 62.300 -0.202 0.000 0.951 11 V CB 2.113 33.882 31.823 -0.090 0.000 1.031 11 V HN 0.711 nan 8.190 nan 0.000 0.426 12 H N 3.519 122.575 119.070 -0.023 0.000 2.851 12 H HA 0.433 4.988 4.556 -0.002 0.000 0.372 12 H C -0.940 174.395 175.328 0.011 0.000 1.158 12 H CA -0.644 55.404 56.048 0.001 0.000 1.159 12 H CB 2.356 32.118 29.762 0.000 0.000 1.757 12 H HN 0.682 nan 8.280 nan 0.000 0.546 13 Q N 1.260 121.135 119.800 0.125 0.000 2.392 13 Q HA 0.113 4.452 4.340 -0.001 0.000 0.262 13 Q C -0.524 175.538 176.000 0.104 0.000 1.003 13 Q CA -0.377 55.478 55.803 0.088 0.000 0.888 13 Q CB 1.083 29.854 28.738 0.055 0.000 1.260 13 Q HN 0.126 nan 8.270 nan 0.000 0.435 14 L N 3.647 124.927 121.223 0.094 0.000 2.272 14 L HA 0.426 4.766 4.340 -0.001 0.000 0.289 14 L C -0.836 176.083 176.870 0.082 0.000 1.032 14 L CA -0.324 54.576 54.840 0.099 0.000 0.810 14 L CB 1.235 43.368 42.059 0.124 0.000 1.205 14 L HN 0.486 nan 8.230 nan 0.000 0.422 15 V N 3.848 123.802 119.914 0.067 0.000 3.078 15 V HA 0.813 4.932 4.120 -0.001 0.000 0.311 15 V C -2.712 173.396 176.094 0.022 0.000 1.138 15 V CA -1.987 60.338 62.300 0.041 0.000 1.007 15 V CB 1.848 33.693 31.823 0.036 0.000 1.045 15 V HN 0.663 nan 8.190 nan 0.000 0.432 16 P HA 0.337 nan 4.420 nan 0.000 0.272 16 P C 0.791 178.085 177.300 -0.011 0.000 1.223 16 P CA 1.503 64.591 63.100 -0.020 0.000 0.784 16 P CB 1.094 32.779 31.700 -0.025 0.000 0.923 17 G N 0.643 109.432 108.800 -0.019 0.000 2.136 17 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.242 17 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.242 17 G C 0.109 175.004 174.900 -0.007 0.000 0.989 17 G CA -0.285 44.807 45.100 -0.013 0.000 0.682 17 G HN 0.611 nan 8.290 nan 0.000 0.522 18 R N -0.228 120.270 120.500 -0.004 0.000 2.750 18 R HA 0.498 4.838 4.340 -0.001 0.000 0.281 18 R C -2.776 173.522 176.300 -0.003 0.000 0.972 18 R CA -1.956 54.142 56.100 -0.003 0.000 0.912 18 R CB 1.545 31.846 30.300 0.002 0.000 1.187 18 R HN 0.020 nan 8.270 nan 0.000 0.464 19 P HA 0.048 nan 4.420 nan 0.000 0.268 19 P C -0.558 176.731 177.300 -0.018 0.000 1.205 19 P CA -0.453 62.638 63.100 -0.016 0.000 0.771 19 P CB 0.470 32.152 31.700 -0.031 0.000 0.858 20 L N 5.202 126.421 121.223 -0.006 0.000 2.268 20 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 20 L C -0.864 175.955 176.870 -0.084 0.000 1.064 20 L CA 0.210 55.033 54.840 -0.027 0.000 0.824 20 L CB -0.600 41.470 42.059 0.018 0.000 1.202 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 I N 6.794 127.298 120.570 -0.109 0.000 2.439 21 I HA 0.427 4.596 4.170 -0.001 0.000 0.285 21 I C -0.737 175.288 176.117 -0.153 0.000 1.021 21 I CA -0.322 60.902 61.300 -0.126 0.000 1.091 21 I CB 1.438 39.370 38.000 -0.113 0.000 1.242 21 I HN 0.462 nan 8.210 nan 0.000 0.439 22 I N 4.758 125.241 120.570 -0.146 0.000 2.499 22 I HA 0.408 4.577 4.170 -0.001 0.000 0.288 22 I C 0.869 176.921 176.117 -0.110 0.000 1.048 22 I CA -0.592 60.625 61.300 -0.139 0.000 1.062 22 I CB 2.060 39.982 38.000 -0.130 0.000 1.238 22 I HN 0.815 nan 8.210 nan 0.000 0.426 23 G N 4.014 112.753 108.800 -0.102 0.000 2.283 23 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.280 23 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.280 23 G C 1.020 175.881 174.900 -0.064 0.000 1.029 23 G CA 0.688 45.745 45.100 -0.071 0.000 0.840 23 G HN 1.638 nan 8.290 nan 0.000 0.505 24 G N -3.179 105.574 108.800 -0.080 0.000 2.184 24 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.264 24 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.264 24 G C 0.443 175.307 174.900 -0.061 0.000 0.975 24 G CA 0.647 45.708 45.100 -0.066 0.000 0.642 24 G HN 1.684 nan 8.290 nan 0.000 0.536 25 V N 1.815 121.686 119.914 -0.072 0.000 2.407 25 V HA 0.508 4.627 4.120 -0.001 0.000 0.278 25 V C 0.766 176.791 176.094 -0.115 0.000 1.037 25 V CA 0.016 62.270 62.300 -0.076 0.000 0.900 25 V CB 1.549 33.333 31.823 -0.066 0.000 0.983 25 V HN 0.253 nan 8.190 nan 0.000 0.459 26 T N 7.141 121.640 114.554 -0.092 0.000 2.727 26 T HA 0.459 4.809 4.350 -0.001 0.000 0.295 26 T C -0.003 174.614 174.700 -0.139 0.000 0.915 26 T CA 0.241 62.285 62.100 -0.095 0.000 1.066 26 T CB -0.199 68.637 68.868 -0.054 0.000 0.891 26 T HN 0.374 nan 8.240 nan 0.000 0.516 27 I N 6.265 126.721 120.570 -0.190 0.000 2.321 27 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 27 I C -2.059 174.010 176.117 -0.080 0.000 0.998 27 I CA -2.794 58.333 61.300 -0.289 0.000 1.227 27 I CB 1.516 39.248 38.000 -0.447 0.000 1.368 27 I HN 0.302 nan 8.210 nan 0.000 0.466 28 P HA 0.075 nan 4.420 nan 0.000 0.262 28 P C -1.303 176.103 177.300 0.177 0.000 1.199 28 P CA 0.462 63.604 63.100 0.069 0.000 0.763 28 P CB 0.078 31.826 31.700 0.079 0.000 0.790 29 Y N 1.298 121.582 120.300 -0.026 0.000 2.583 29 Y HA 0.103 4.653 4.550 0.001 0.000 0.330 29 Y C 0.570 176.460 175.900 -0.017 0.000 1.185 29 Y CA -0.757 57.331 58.100 -0.020 0.000 1.107 29 Y CB 1.150 39.592 38.460 -0.031 0.000 1.344 29 Y HN 0.216 nan 8.280 nan 0.000 0.463 30 E N 1.951 121.792 120.200 -0.598 0.000 2.347 30 E HA 0.097 4.446 4.350 -0.001 0.000 0.196 30 E C -0.119 176.297 176.600 -0.306 0.000 1.008 30 E CA 0.855 57.014 56.400 -0.401 0.000 0.852 30 E CB 0.195 29.654 29.700 -0.401 0.000 0.783 30 E HN 0.380 nan 8.360 nan 0.000 0.505 31 R N -1.134 119.165 120.500 -0.335 0.000 2.919 31 R HA 0.749 5.088 4.340 -0.001 0.000 0.260 31 R C -0.067 176.323 176.300 0.149 0.000 1.067 31 R CA -0.584 55.499 56.100 -0.028 0.000 1.003 31 R CB 2.029 32.351 30.300 0.035 0.000 1.192 31 R HN 0.083 nan 8.270 nan 0.000 0.488 32 G N 0.308 109.164 108.800 0.094 0.000 2.766 32 G HA2 0.512 4.471 3.960 -0.001 0.000 0.288 32 G HA3 0.512 4.471 3.960 -0.001 0.000 0.288 32 G C -1.360 173.564 174.900 0.040 0.000 1.408 32 G CA -0.891 44.249 45.100 0.067 0.000 0.852 32 G HN 0.258 nan 8.290 nan 0.000 0.487 33 L N 0.387 121.604 121.223 -0.010 0.000 2.326 33 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 33 L C -0.227 176.634 176.870 -0.016 0.000 1.092 33 L CA -0.708 54.118 54.840 -0.024 0.000 0.810 33 L CB 1.451 43.431 42.059 -0.131 0.000 1.153 33 L HN 0.352 nan 8.230 nan 0.000 0.439 34 L N 2.953 124.218 121.223 0.071 0.000 2.276 34 L HA 0.826 5.165 4.340 -0.001 0.000 0.286 34 L C 0.128 177.128 176.870 0.217 0.000 1.061 34 L CA 0.531 55.434 54.840 0.104 0.000 0.807 34 L CB 1.029 43.150 42.059 0.104 0.000 1.177 34 L HN 0.643 nan 8.230 nan 0.000 0.429 35 G N 2.279 111.177 108.800 0.162 0.000 2.495 35 G HA2 0.153 4.112 3.960 -0.001 0.000 0.294 35 G HA3 0.153 4.112 3.960 -0.001 0.000 0.294 35 G C -0.511 174.509 174.900 0.199 0.000 1.397 35 G CA -0.054 45.199 45.100 0.256 0.000 0.790 35 G HN 0.723 nan 8.290 nan 0.000 0.486 36 H N 0.036 119.194 119.070 0.146 0.000 2.333 36 H HA 0.111 4.666 4.556 -0.001 0.000 0.302 36 H C 2.167 177.564 175.328 0.115 0.000 1.075 36 H CA 2.521 58.640 56.048 0.118 0.000 1.348 36 H CB 0.052 29.889 29.762 0.125 0.000 1.393 36 H HN 0.591 nan 8.280 nan 0.000 0.509 37 S N -0.050 115.732 115.700 0.136 0.000 2.546 37 S HA -0.033 4.436 4.470 -0.001 0.000 0.265 37 S C 1.261 175.873 174.600 0.020 0.000 1.190 37 S CA -0.106 58.134 58.200 0.067 0.000 1.014 37 S CB 0.292 63.589 63.200 0.162 0.000 1.087 37 S HN 0.541 nan 8.310 nan 0.000 0.525 38 D N -0.452 119.948 120.400 0.001 0.000 2.392 38 D HA 0.146 4.785 4.640 -0.001 0.000 0.228 38 D C 1.047 177.263 176.300 -0.140 0.000 1.003 38 D CA 0.823 54.787 54.000 -0.059 0.000 0.917 38 D CB -0.896 39.865 40.800 -0.065 0.000 0.890 38 D HN 1.293 nan 8.370 nan 0.000 0.532 39 A N 0.071 122.799 122.820 -0.154 0.000 2.925 39 A HA -0.224 4.095 4.320 -0.001 0.000 0.265 39 A C 0.360 177.495 177.584 -0.749 0.000 1.419 39 A CA 0.656 52.387 52.037 -0.511 0.000 0.807 39 A CB -2.476 16.213 19.000 -0.518 0.000 1.043 39 A HN 0.414 nan 8.150 nan 0.000 0.600 40 D N 0.306 120.300 120.400 -0.678 0.000 2.398 40 D HA 0.267 4.906 4.640 -0.001 0.000 0.250 40 D C 1.276 177.151 176.300 -0.708 0.000 1.287 40 D CA 0.903 54.561 54.000 -0.569 0.000 0.992 40 D CB 0.817 41.394 40.800 -0.373 0.000 1.071 40 D HN 0.510 nan 8.370 nan 0.000 0.514 41 V N 5.371 125.037 119.914 -0.414 0.000 2.392 41 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 41 V C 2.146 178.170 176.094 -0.117 0.000 1.059 41 V CA 1.522 63.730 62.300 -0.153 0.000 1.051 41 V CB -0.282 31.542 31.823 0.002 0.000 0.658 41 V HN 0.552 nan 8.190 nan 0.000 0.455 42 L N -0.275 120.869 121.223 -0.132 0.000 2.027 42 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 42 L C 2.196 179.030 176.870 -0.059 0.000 1.074 42 L CA 2.096 56.889 54.840 -0.079 0.000 0.745 42 L CB -0.611 41.403 42.059 -0.074 0.000 0.898 42 L HN 0.297 nan 8.230 nan 0.000 0.433 43 L N -1.265 119.899 121.223 -0.098 0.000 2.093 43 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 43 L C 2.528 179.448 176.870 0.083 0.000 1.085 43 L CA 1.435 56.254 54.840 -0.034 0.000 0.755 43 L CB -0.931 41.095 42.059 -0.054 0.000 0.904 43 L HN 0.459 nan 8.230 nan 0.000 0.435 44 H N -0.345 118.726 119.070 0.001 0.000 2.321 44 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 44 H C 2.394 177.745 175.328 0.039 0.000 1.087 44 H CA 0.770 56.843 56.048 0.042 0.000 1.319 44 H CB 0.072 29.887 29.762 0.090 0.000 1.379 44 H HN 0.396 nan 8.280 nan 0.000 0.501 45 A N 1.208 124.111 122.820 0.138 0.000 1.908 45 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 45 A C 2.404 180.024 177.584 0.059 0.000 1.181 45 A CA 1.506 53.590 52.037 0.078 0.000 0.627 45 A CB -0.713 18.302 19.000 0.027 0.000 0.818 45 A HN 0.317 nan 8.150 nan 0.000 0.445 46 I N -0.676 119.914 120.570 0.033 0.000 2.252 46 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 46 I C 2.585 178.684 176.117 -0.031 0.000 1.102 46 I CA 1.645 62.944 61.300 -0.002 0.000 1.385 46 I CB -0.667 37.323 38.000 -0.017 0.000 1.064 46 I HN 0.256 nan 8.210 nan 0.000 0.414 47 T N 0.041 114.585 114.554 -0.017 0.000 2.684 47 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 47 T C 1.576 176.240 174.700 -0.061 0.000 1.036 47 T CA 1.784 63.826 62.100 -0.097 0.000 1.148 47 T CB -0.324 68.562 68.868 0.029 0.000 0.863 47 T HN 0.281 nan 8.240 nan 0.000 0.436 48 D N 0.864 121.323 120.400 0.098 0.000 2.117 48 D HA 0.006 4.645 4.640 -0.001 0.000 0.197 48 D C 2.298 178.655 176.300 0.095 0.000 0.987 48 D CA 1.165 55.261 54.000 0.162 0.000 0.829 48 D CB -0.445 40.446 40.800 0.152 0.000 0.961 48 D HN 0.379 nan 8.370 nan 0.000 0.460 49 A N 0.118 122.962 122.820 0.040 0.000 1.933 49 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 49 A C 2.375 179.941 177.584 -0.030 0.000 1.175 49 A CA 0.961 53.006 52.037 0.013 0.000 0.628 49 A CB -0.657 18.347 19.000 0.006 0.000 0.814 49 A HN 0.252 nan 8.150 nan 0.000 0.444 50 L N -2.196 118.971 121.223 -0.094 0.000 2.044 50 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 50 L C 2.426 179.207 176.870 -0.149 0.000 1.075 50 L CA 1.036 55.775 54.840 -0.167 0.000 0.747 50 L CB -0.553 41.346 42.059 -0.267 0.000 0.903 50 L HN 0.327 nan 8.230 nan 0.000 0.435 51 F N 0.469 120.359 119.950 -0.099 0.000 2.161 51 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 51 F C 2.437 178.174 175.800 -0.104 0.000 1.089 51 F CA 1.277 59.201 58.000 -0.127 0.000 1.282 51 F CB -1.406 37.521 39.000 -0.122 0.000 1.010 51 F HN 0.025 nan 8.300 nan 0.000 0.485 52 G N -0.811 108.056 108.800 0.113 0.000 2.402 52 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.216 52 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.216 52 G C 1.918 176.797 174.900 -0.035 0.000 1.162 52 G CA 0.742 45.867 45.100 0.042 0.000 0.777 52 G HN 0.448 nan 8.290 nan 0.000 0.539 53 A N 0.979 123.751 122.820 -0.080 0.000 1.978 53 A HA 0.295 4.614 4.320 -0.001 0.000 0.220 53 A C 2.565 179.932 177.584 -0.362 0.000 1.170 53 A CA 2.120 54.062 52.037 -0.159 0.000 0.636 53 A CB -0.468 18.446 19.000 -0.143 0.000 0.810 53 A HN 0.806 nan 8.150 nan 0.000 0.448 54 A N -1.846 120.712 122.820 -0.436 0.000 2.251 54 A HA 0.520 4.839 4.320 -0.001 0.000 0.209 54 A C 1.358 178.781 177.584 -0.269 0.000 1.187 54 A CA 1.051 52.621 52.037 -0.779 0.000 0.823 54 A CB -0.872 17.800 19.000 -0.547 0.000 0.846 54 A HN 2.015 nan 8.150 nan 0.000 0.486 55 A N -1.137 121.613 122.820 -0.117 0.000 2.791 55 A HA -0.153 4.166 4.320 -0.001 0.000 0.292 55 A C 0.623 178.228 177.584 0.035 0.000 1.487 55 A CA 1.174 53.206 52.037 -0.010 0.000 0.760 55 A CB -2.291 16.719 19.000 0.017 0.000 1.031 55 A HN 0.654 nan 8.150 nan 0.000 0.503 56 L N -1.252 120.008 121.223 0.062 0.000 2.818 56 L HA 0.476 4.815 4.340 -0.001 0.000 0.243 56 L C 1.640 178.538 176.870 0.045 0.000 1.185 56 L CA 0.485 55.386 54.840 0.102 0.000 0.988 56 L CB -0.237 41.937 42.059 0.191 0.000 1.292 56 L HN 1.459 nan 8.230 nan 0.000 0.519 57 G N 1.543 110.346 108.800 0.004 0.000 2.603 57 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.245 57 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.245 57 G C -0.872 174.011 174.900 -0.029 0.000 1.195 57 G CA 0.084 45.155 45.100 -0.049 0.000 0.953 57 G HN 0.445 nan 8.290 nan 0.000 0.566 58 D N -1.695 118.644 120.400 -0.101 0.000 2.677 58 D HA 0.568 5.208 4.640 -0.001 0.000 0.298 58 D C 1.150 177.402 176.300 -0.081 0.000 1.250 58 D CA -0.110 53.886 54.000 -0.007 0.000 0.888 58 D CB 0.466 41.283 40.800 0.029 0.000 1.397 58 D HN 0.903 nan 8.370 nan 0.000 0.461 59 I N 0.167 120.809 120.570 0.119 0.000 2.286 59 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 59 I C 1.979 178.095 176.117 -0.002 0.000 1.115 59 I CA 1.925 63.325 61.300 0.167 0.000 1.392 59 I CB -0.336 37.800 38.000 0.227 0.000 1.065 59 I HN 0.611 nan 8.210 nan 0.000 0.418 60 G N 0.578 109.358 108.800 -0.034 0.000 2.442 60 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 60 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 60 G C 1.766 176.590 174.900 -0.127 0.000 1.141 60 G CA 0.881 45.943 45.100 -0.062 0.000 0.763 60 G HN 0.406 nan 8.290 nan 0.000 0.554 61 R N -0.625 119.755 120.500 -0.200 0.000 2.092 61 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 61 R C 2.235 178.241 176.300 -0.491 0.000 1.119 61 R CA 1.383 57.290 56.100 -0.322 0.000 0.970 61 R CB -0.394 29.678 30.300 -0.379 0.000 0.864 61 R HN 0.456 nan 8.270 nan 0.000 0.440 62 H N -1.494 117.224 119.070 -0.587 0.000 2.465 62 H HA 0.036 4.591 4.556 -0.002 0.000 0.289 62 H C -0.163 174.674 175.328 -0.819 0.000 1.022 62 H CA 0.843 56.368 56.048 -0.871 0.000 1.340 62 H CB 0.458 29.343 29.762 -1.462 0.000 1.437 62 H HN 0.091 nan 8.280 nan 0.000 0.539 63 F N 0.580 120.454 119.950 -0.126 0.000 2.824 63 F HA 0.220 4.747 4.527 -0.001 0.000 0.375 63 F C 0.253 175.854 175.800 -0.332 0.000 1.190 63 F CA -0.851 56.844 58.000 -0.508 0.000 1.180 63 F CB 0.993 39.465 39.000 -0.880 0.000 1.477 63 F HN -0.229 nan 8.300 nan 0.000 0.542 64 S N 1.005 116.807 115.700 0.170 0.000 2.525 64 S HA 0.274 4.744 4.470 -0.001 0.000 0.285 64 S C 1.280 175.970 174.600 0.151 0.000 1.283 64 S CA 0.734 59.016 58.200 0.138 0.000 1.072 64 S CB 0.273 63.555 63.200 0.136 0.000 0.867 64 S HN 0.778 nan 8.310 nan 0.000 0.492 65 D N 2.107 122.506 120.400 -0.002 0.000 2.371 65 D HA -0.027 4.613 4.640 -0.001 0.000 0.221 65 D C 1.661 177.706 176.300 -0.424 0.000 0.986 65 D CA 1.238 55.146 54.000 -0.153 0.000 0.899 65 D CB -0.584 40.172 40.800 -0.072 0.000 0.902 65 D HN 0.762 nan 8.370 nan 0.000 0.530 66 T N -3.996 110.442 114.554 -0.194 0.000 3.044 66 T HA 0.126 4.475 4.350 -0.001 0.000 0.250 66 T C 0.525 175.174 174.700 -0.085 0.000 1.081 66 T CA 0.153 62.154 62.100 -0.165 0.000 1.040 66 T CB 0.303 69.131 68.868 -0.067 0.000 0.962 66 T HN 0.187 nan 8.240 nan 0.000 0.506 67 D N 3.487 123.897 120.400 0.017 0.000 2.325 67 D HA 0.186 4.825 4.640 -0.001 0.000 0.251 67 D C -1.312 175.088 176.300 0.167 0.000 1.196 67 D CA -2.387 51.671 54.000 0.098 0.000 0.866 67 D CB 1.868 42.786 40.800 0.197 0.000 1.101 67 D HN 0.053 nan 8.370 nan 0.000 0.476 68 P HA -0.149 nan 4.420 nan 0.000 0.225 68 P C 1.080 178.404 177.300 0.041 0.000 1.148 68 P CA 0.656 63.847 63.100 0.151 0.000 0.779 68 P CB 0.049 31.786 31.700 0.062 0.000 0.780 69 R N -0.918 119.496 120.500 -0.145 0.000 2.237 69 R HA -0.003 4.336 4.340 -0.001 0.000 0.219 69 R C 0.887 176.981 176.300 -0.343 0.000 1.080 69 R CA 1.035 56.937 56.100 -0.330 0.000 0.995 69 R CB -0.954 29.019 30.300 -0.544 0.000 0.875 69 R HN 0.097 nan 8.270 nan 0.000 0.462 70 F N 1.438 121.483 119.950 0.158 0.000 2.641 70 F HA 0.319 4.845 4.527 -0.002 0.000 0.302 70 F C 0.899 176.635 175.800 -0.107 0.000 1.098 70 F CA -0.274 57.793 58.000 0.112 0.000 1.318 70 F CB -0.013 39.123 39.000 0.225 0.000 1.035 70 F HN -0.006 nan 8.300 nan 0.000 0.551 71 K N 0.610 120.917 120.400 -0.155 0.000 2.378 71 K HA 0.495 4.815 4.320 -0.001 0.000 0.288 71 K C 1.312 177.787 176.600 -0.210 0.000 1.057 71 K CA 0.248 56.235 56.287 -0.499 0.000 0.971 71 K CB -0.740 31.587 32.500 -0.288 0.000 0.975 71 K HN 0.736 nan 8.250 nan 0.000 0.475 72 G N 0.512 109.196 108.800 -0.193 0.000 2.155 72 G HA2 0.075 4.034 3.960 -0.001 0.000 0.257 72 G HA3 0.075 4.034 3.960 -0.001 0.000 0.257 72 G C 0.603 175.483 174.900 -0.033 0.000 0.983 72 G CA 0.727 45.777 45.100 -0.083 0.000 0.676 72 G HN 2.116 nan 8.290 nan 0.000 0.528 73 A N -0.011 122.813 122.820 0.005 0.000 2.561 73 A HA 0.406 4.725 4.320 -0.001 0.000 0.234 73 A C 0.674 178.270 177.584 0.019 0.000 1.055 73 A CA 0.746 52.816 52.037 0.054 0.000 0.756 73 A CB 0.298 19.396 19.000 0.163 0.000 0.986 73 A HN 0.558 nan 8.150 nan 0.000 0.505 74 D N 2.136 122.538 120.400 0.004 0.000 2.346 74 D HA 0.155 4.794 4.640 -0.001 0.000 0.260 74 D C 0.936 177.217 176.300 -0.032 0.000 1.252 74 D CA 0.402 54.391 54.000 -0.018 0.000 0.895 74 D CB 0.644 41.433 40.800 -0.019 0.000 1.097 74 D HN 0.318 nan 8.370 nan 0.000 0.489 75 S N 3.615 119.300 115.700 -0.024 0.000 2.481 75 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 75 S C 1.781 176.355 174.600 -0.044 0.000 0.996 75 S CA 0.388 58.582 58.200 -0.010 0.000 0.942 75 S CB 0.165 63.382 63.200 0.028 0.000 0.768 75 S HN 0.518 nan 8.310 nan 0.000 0.520 76 R N 1.247 121.718 120.500 -0.049 0.000 2.090 76 R HA 0.072 4.411 4.340 -0.001 0.000 0.228 76 R C 2.585 178.854 176.300 -0.052 0.000 1.110 76 R CA 1.133 57.205 56.100 -0.046 0.000 0.973 76 R CB -0.430 29.847 30.300 -0.037 0.000 0.869 76 R HN 0.381 nan 8.270 nan 0.000 0.440 77 A N 1.549 124.335 122.820 -0.055 0.000 1.902 77 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 77 A C 2.189 179.701 177.584 -0.120 0.000 1.181 77 A CA 1.173 53.176 52.037 -0.056 0.000 0.623 77 A CB -0.547 18.433 19.000 -0.034 0.000 0.818 77 A HN 0.156 nan 8.150 nan 0.000 0.443 78 L N -1.171 119.912 121.223 -0.232 0.000 2.046 78 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 78 L C 2.569 179.311 176.870 -0.213 0.000 1.077 78 L CA 1.245 55.784 54.840 -0.503 0.000 0.747 78 L CB -0.660 40.997 42.059 -0.670 0.000 0.896 78 L HN 0.453 nan 8.230 nan 0.000 0.432 79 L N 0.047 121.205 121.223 -0.108 0.000 2.046 79 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 79 L C 2.750 179.587 176.870 -0.055 0.000 1.077 79 L CA 1.682 56.480 54.840 -0.069 0.000 0.747 79 L CB -0.512 41.514 42.059 -0.054 0.000 0.896 79 L HN 0.084 nan 8.230 nan 0.000 0.432 80 R N -0.695 119.784 120.500 -0.036 0.000 2.096 80 R HA -0.189 4.150 4.340 -0.001 0.000 0.235 80 R C 2.191 178.509 176.300 0.031 0.000 1.127 80 R CA 1.347 57.443 56.100 -0.008 0.000 0.968 80 R CB -0.331 29.968 30.300 -0.002 0.000 0.861 80 R HN 0.368 nan 8.270 nan 0.000 0.440 81 E N 0.776 121.019 120.200 0.071 0.000 2.077 81 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 81 E C 1.955 178.693 176.600 0.230 0.000 0.989 81 E CA 1.265 57.782 56.400 0.195 0.000 0.800 81 E CB -0.468 29.419 29.700 0.312 0.000 0.746 81 E HN 0.323 nan 8.360 nan 0.000 0.452 82 C N 0.288 119.696 119.300 0.179 0.000 2.413 82 C HA -0.054 4.405 4.460 -0.001 0.000 0.276 82 C C 2.780 177.657 174.990 -0.188 0.000 1.236 82 C CA 1.776 60.692 59.018 -0.170 0.000 1.735 82 C CB -1.407 25.973 27.740 -0.601 0.000 2.031 82 C HN 0.533 nan 8.230 nan 0.000 0.474 83 A N -0.385 122.366 122.820 -0.114 0.000 1.940 83 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 83 A C 2.481 180.066 177.584 0.002 0.000 1.176 83 A CA 2.324 54.321 52.037 -0.067 0.000 0.631 83 A CB -1.302 17.672 19.000 -0.043 0.000 0.814 83 A HN 0.719 nan 8.150 nan 0.000 0.446 84 S N -0.665 115.057 115.700 0.037 0.000 2.368 84 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 84 S C 2.188 176.843 174.600 0.090 0.000 1.030 84 S CA 1.483 59.723 58.200 0.067 0.000 0.999 84 S CB -0.301 62.950 63.200 0.085 0.000 0.844 84 S HN 0.642 nan 8.310 nan 0.000 0.459 85 R N 0.072 120.641 120.500 0.115 0.000 2.090 85 R HA 0.025 4.364 4.340 -0.001 0.000 0.228 85 R C 2.273 178.665 176.300 0.154 0.000 1.110 85 R CA 1.321 57.512 56.100 0.152 0.000 0.973 85 R CB -0.593 29.833 30.300 0.210 0.000 0.869 85 R HN 0.304 nan 8.270 nan 0.000 0.440 86 V N 1.307 121.286 119.914 0.109 0.000 2.332 86 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 86 V C 2.470 178.693 176.094 0.215 0.000 1.055 86 V CA 2.089 64.474 62.300 0.141 0.000 1.038 86 V CB -0.699 31.131 31.823 0.011 0.000 0.651 86 V HN 0.414 nan 8.190 nan 0.000 0.450 87 A N -0.794 122.104 122.820 0.128 0.000 1.902 87 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 87 A C 2.157 179.791 177.584 0.085 0.000 1.181 87 A CA 2.053 54.150 52.037 0.101 0.000 0.623 87 A CB -0.570 18.468 19.000 0.063 0.000 0.818 87 A HN 0.519 nan 8.150 nan 0.000 0.443 88 Q N -0.220 119.635 119.800 0.092 0.000 2.181 88 Q HA -0.035 4.304 4.340 -0.001 0.000 0.205 88 Q C 1.875 177.920 176.000 0.076 0.000 0.980 88 Q CA 1.808 57.656 55.803 0.076 0.000 0.862 88 Q CB -0.545 28.244 28.738 0.086 0.000 0.905 88 Q HN 0.598 nan 8.270 nan 0.000 0.429 89 A N -1.450 121.455 122.820 0.140 0.000 2.206 89 A HA 0.352 4.672 4.320 -0.001 0.000 0.211 89 A C 1.431 178.991 177.584 -0.041 0.000 1.158 89 A CA 0.947 53.080 52.037 0.160 0.000 0.761 89 A CB -0.384 18.837 19.000 0.369 0.000 0.801 89 A HN 0.597 nan 8.150 nan 0.000 0.473 90 G N -2.554 106.192 108.800 -0.090 0.000 2.154 90 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.186 90 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.186 90 G C -0.159 174.488 174.900 -0.421 0.000 1.000 90 G CA -0.159 44.765 45.100 -0.293 0.000 0.664 90 G HN 0.290 nan 8.290 nan 0.000 0.513 91 F N 1.202 121.151 119.950 -0.002 0.000 2.450 91 F HA 0.782 5.309 4.527 -0.001 0.000 0.332 91 F C 0.620 176.415 175.800 -0.008 0.000 1.093 91 F CA -0.333 57.662 58.000 -0.008 0.000 1.003 91 F CB 2.028 41.030 39.000 0.004 0.000 1.151 91 F HN 0.283 nan 8.300 nan 0.000 0.474 92 A N 3.538 126.457 122.820 0.164 0.000 2.324 92 A HA 0.768 5.088 4.320 -0.001 0.000 0.330 92 A C -0.598 177.056 177.584 0.115 0.000 1.165 92 A CA -0.684 51.413 52.037 0.101 0.000 0.813 92 A CB 0.476 19.507 19.000 0.051 0.000 1.197 92 A HN 0.733 nan 8.150 nan 0.000 0.484 93 I N 2.635 123.253 120.570 0.080 0.000 2.395 93 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 93 I C 1.129 177.290 176.117 0.073 0.000 1.023 93 I CA -0.556 60.783 61.300 0.065 0.000 1.350 93 I CB 1.057 39.074 38.000 0.029 0.000 1.409 93 I HN 0.737 nan 8.210 nan 0.000 0.507 94 R N 4.099 124.655 120.500 0.093 0.000 2.123 94 R HA 0.204 4.543 4.340 -0.001 0.000 0.209 94 R C 0.174 176.507 176.300 0.055 0.000 1.078 94 R CA 0.584 56.742 56.100 0.096 0.000 1.028 94 R CB -0.217 30.181 30.300 0.163 0.000 0.939 94 R HN 0.851 nan 8.270 nan 0.000 0.463 95 N N -0.953 117.771 118.700 0.040 0.000 2.961 95 N HA 0.126 4.865 4.740 -0.001 0.000 0.245 95 N C -1.521 173.994 175.510 0.009 0.000 1.404 95 N CA -0.477 52.584 53.050 0.018 0.000 0.880 95 N CB 1.922 40.415 38.487 0.010 0.000 1.461 95 N HN -0.238 nan 8.380 nan 0.000 0.510 96 V N 0.479 120.394 119.914 0.001 0.000 2.709 96 V HA 0.473 4.593 4.120 -0.001 0.000 0.308 96 V C -1.027 175.065 176.094 -0.004 0.000 1.062 96 V CA -0.463 61.834 62.300 -0.004 0.000 0.901 96 V CB 1.712 33.528 31.823 -0.011 0.000 1.003 96 V HN 0.889 nan 8.190 nan 0.000 0.425 97 D N 2.000 122.398 120.400 -0.003 0.000 2.527 97 D HA 0.853 5.493 4.640 -0.001 0.000 0.233 97 D C -0.775 175.525 176.300 0.001 0.000 1.063 97 D CA -0.000 53.998 54.000 -0.002 0.000 0.880 97 D CB 2.524 43.323 40.800 -0.002 0.000 1.457 97 D HN 0.792 nan 8.370 nan 0.000 0.475 98 S N 0.043 115.743 115.700 0.000 0.000 2.587 98 S HA 0.746 5.216 4.470 -0.001 0.000 0.269 98 S C -1.359 173.242 174.600 0.002 0.000 1.154 98 S CA -0.832 57.370 58.200 0.003 0.000 0.824 98 S CB 1.621 64.819 63.200 -0.003 0.000 1.118 98 S HN 0.310 nan 8.310 nan 0.000 0.462 99 T N 1.459 116.016 114.554 0.005 0.000 2.916 99 T HA 0.621 4.971 4.350 -0.001 0.000 0.298 99 T C -0.837 173.861 174.700 -0.004 0.000 1.031 99 T CA -0.484 61.618 62.100 0.002 0.000 0.993 99 T CB 0.884 69.758 68.868 0.011 0.000 1.045 99 T HN 0.650 nan 8.240 nan 0.000 0.454 100 I N 2.933 123.495 120.570 -0.012 0.000 2.441 100 I HA 0.546 4.715 4.170 -0.001 0.000 0.295 100 I C -0.961 175.145 176.117 -0.017 0.000 0.994 100 I CA -1.004 60.284 61.300 -0.021 0.000 1.144 100 I CB 1.628 39.610 38.000 -0.031 0.000 1.314 100 I HN 0.454 nan 8.210 nan 0.000 0.445 101 I N 5.620 126.181 120.570 -0.015 0.000 2.410 101 I HA 0.719 4.888 4.170 -0.001 0.000 0.286 101 I C -0.200 175.906 176.117 -0.019 0.000 1.009 101 I CA -0.067 61.224 61.300 -0.015 0.000 1.111 101 I CB 1.766 39.762 38.000 -0.006 0.000 1.262 101 I HN 0.640 nan 8.210 nan 0.000 0.443 102 A N 4.706 127.509 122.820 -0.029 0.000 2.517 102 A HA 0.465 4.784 4.320 -0.001 0.000 0.297 102 A C 0.267 177.830 177.584 -0.035 0.000 1.050 102 A CA -0.457 51.559 52.037 -0.035 0.000 0.694 102 A CB 1.926 20.886 19.000 -0.066 0.000 1.277 102 A HN 0.583 nan 8.150 nan 0.000 0.400 103 Q N 0.653 120.440 119.800 -0.021 0.000 2.119 103 Q HA 0.175 4.514 4.340 -0.001 0.000 0.201 103 Q C 0.508 176.496 176.000 -0.021 0.000 0.972 103 Q CA 1.847 57.644 55.803 -0.010 0.000 0.847 103 Q CB 0.173 28.919 28.738 0.014 0.000 0.903 103 Q HN 1.388 nan 8.270 nan 0.000 0.433 104 A N 0.623 123.410 122.820 -0.056 0.000 2.612 104 A HA 0.622 4.941 4.320 -0.001 0.000 0.293 104 A C -2.698 174.658 177.584 -0.379 0.000 1.075 104 A CA -1.150 50.814 52.037 -0.121 0.000 0.680 104 A CB 1.235 20.246 19.000 0.017 0.000 1.279 104 A HN 0.069 nan 8.150 nan 0.000 0.411 105 P HA 0.269 nan 4.420 nan 0.000 0.289 105 P C -0.943 176.273 177.300 -0.139 0.000 1.299 105 P CA -0.320 62.583 63.100 -0.328 0.000 0.766 105 P CB 0.385 31.849 31.700 -0.392 0.000 1.226 106 K N 0.809 121.183 120.400 -0.044 0.000 2.447 106 K HA 0.107 4.427 4.320 -0.001 0.000 0.281 106 K C 0.983 177.602 176.600 0.031 0.000 1.031 106 K CA 0.203 56.484 56.287 -0.011 0.000 1.019 106 K CB 0.029 32.529 32.500 -0.001 0.000 0.918 106 K HN 0.438 nan 8.250 nan 0.000 0.476 107 L N 1.710 122.945 121.223 0.021 0.000 2.556 107 L HA 0.043 4.382 4.340 -0.001 0.000 0.226 107 L C 2.129 179.026 176.870 0.046 0.000 1.089 107 L CA 0.239 55.123 54.840 0.072 0.000 0.864 107 L CB -0.158 41.909 42.059 0.013 0.000 1.067 107 L HN 0.688 nan 8.230 nan 0.000 0.477 108 A N 1.651 124.466 122.820 -0.007 0.000 1.903 108 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 108 A C -0.107 177.428 177.584 -0.081 0.000 1.191 108 A CA 1.967 53.983 52.037 -0.035 0.000 0.638 108 A CB -1.822 17.155 19.000 -0.037 0.000 0.823 108 A HN 0.284 nan 8.150 nan 0.000 0.451 109 P HA -0.088 nan 4.420 nan 0.000 0.228 109 P C 0.681 177.729 177.300 -0.420 0.000 1.151 109 P CA 1.099 64.007 63.100 -0.320 0.000 0.770 109 P CB -0.063 31.362 31.700 -0.457 0.000 0.786 110 H N -2.335 116.717 119.070 -0.029 0.000 2.705 110 H HA 0.219 4.775 4.556 -0.001 0.000 0.269 110 H C 1.818 177.127 175.328 -0.031 0.000 0.998 110 H CA -0.107 55.923 56.048 -0.031 0.000 1.193 110 H CB 0.302 30.040 29.762 -0.039 0.000 1.485 110 H HN 0.080 nan 8.280 nan 0.000 0.521 111 I N 1.267 121.867 120.570 0.050 0.000 2.226 111 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 111 I C 1.626 177.749 176.117 0.011 0.000 1.100 111 I CA 1.269 62.582 61.300 0.023 0.000 1.374 111 I CB -0.430 37.571 38.000 0.002 0.000 1.057 111 I HN 0.090 nan 8.210 nan 0.000 0.413 112 D N 1.035 121.435 120.400 0.001 0.000 2.144 112 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 112 D C 2.264 178.567 176.300 0.005 0.000 0.984 112 D CA 1.453 55.451 54.000 -0.003 0.000 0.834 112 D CB -0.011 40.782 40.800 -0.012 0.000 0.955 112 D HN 0.295 nan 8.370 nan 0.000 0.465 113 A N 0.340 123.170 122.820 0.017 0.000 1.930 113 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 113 A C 2.233 179.825 177.584 0.013 0.000 1.175 113 A CA 1.165 53.215 52.037 0.022 0.000 0.627 113 A CB -0.470 18.559 19.000 0.048 0.000 0.815 113 A HN 0.150 nan 8.150 nan 0.000 0.443 114 M N -1.194 118.415 119.600 0.015 0.000 2.086 114 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 114 M C 2.403 178.698 176.300 -0.008 0.000 1.067 114 M CA 1.949 57.246 55.300 -0.003 0.000 1.116 114 M CB -0.392 32.205 32.600 -0.006 0.000 1.348 114 M HN 0.497 nan 8.290 nan 0.000 0.407 115 R N 0.827 121.324 120.500 -0.005 0.000 2.096 115 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 115 R C 2.114 178.410 176.300 -0.007 0.000 1.139 115 R CA 1.998 58.094 56.100 -0.007 0.000 0.952 115 R CB -0.371 29.926 30.300 -0.005 0.000 0.854 115 R HN 0.382 nan 8.270 nan 0.000 0.436 116 A N 1.209 124.027 122.820 -0.004 0.000 1.933 116 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 116 A C 1.805 179.385 177.584 -0.007 0.000 1.175 116 A CA 1.634 53.668 52.037 -0.004 0.000 0.628 116 A CB -0.555 18.444 19.000 -0.002 0.000 0.814 116 A HN 0.446 nan 8.150 nan 0.000 0.444 117 N N 0.184 118.878 118.700 -0.009 0.000 2.084 117 N HA -0.095 4.645 4.740 -0.001 0.000 0.190 117 N C 1.627 177.127 175.510 -0.017 0.000 1.030 117 N CA 1.601 54.643 53.050 -0.014 0.000 0.849 117 N CB -0.470 38.005 38.487 -0.020 0.000 1.012 117 N HN 0.566 nan 8.380 nan 0.000 0.423 118 I N 1.096 121.655 120.570 -0.018 0.000 2.252 118 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 118 I C 2.317 178.425 176.117 -0.016 0.000 1.102 118 I CA 0.989 62.277 61.300 -0.021 0.000 1.385 118 I CB -0.304 37.683 38.000 -0.021 0.000 1.064 118 I HN 0.051 nan 8.210 nan 0.000 0.414 119 A N 0.803 123.616 122.820 -0.011 0.000 1.883 119 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 119 A C 2.554 180.134 177.584 -0.006 0.000 1.186 119 A CA 2.057 54.090 52.037 -0.007 0.000 0.624 119 A CB -0.972 18.026 19.000 -0.004 0.000 0.822 119 A HN 0.435 nan 8.150 nan 0.000 0.444 120 A N -0.018 122.798 122.820 -0.007 0.000 1.883 120 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 120 A C 1.786 179.366 177.584 -0.007 0.000 1.186 120 A CA 1.995 54.029 52.037 -0.006 0.000 0.624 120 A CB -0.671 18.325 19.000 -0.006 0.000 0.822 120 A HN 0.461 nan 8.150 nan 0.000 0.444 121 D N -0.233 120.160 120.400 -0.012 0.000 2.178 121 D HA -0.051 4.588 4.640 -0.001 0.000 0.202 121 D C 1.547 177.838 176.300 -0.015 0.000 0.974 121 D CA 0.888 54.879 54.000 -0.015 0.000 0.841 121 D CB -0.169 40.616 40.800 -0.024 0.000 0.953 121 D HN 0.464 nan 8.370 nan 0.000 0.478 122 L N 0.076 121.290 121.223 -0.015 0.000 2.607 122 L HA 0.073 4.412 4.340 -0.001 0.000 0.228 122 L C 0.105 176.973 176.870 -0.003 0.000 1.123 122 L CA -0.182 54.650 54.840 -0.014 0.000 0.890 122 L CB -0.004 42.044 42.059 -0.018 0.000 1.103 122 L HN -0.121 nan 8.230 nan 0.000 0.468 123 D N 1.503 121.902 120.400 -0.000 0.000 2.697 123 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 123 D C -0.539 175.765 176.300 0.007 0.000 1.167 123 D CA 0.805 54.807 54.000 0.004 0.000 0.656 123 D CB -0.846 39.959 40.800 0.008 0.000 1.025 123 D HN 0.193 nan 8.370 nan 0.000 0.419 124 L N 0.173 121.398 121.223 0.004 0.000 2.333 124 L HA 0.651 4.991 4.340 -0.001 0.000 0.269 124 L C -1.659 175.214 176.870 0.005 0.000 1.010 124 L CA -1.950 52.894 54.840 0.007 0.000 0.818 124 L CB 1.801 43.863 42.059 0.006 0.000 1.306 124 L HN -0.060 nan 8.230 nan 0.000 0.430 125 P HA 0.134 nan 4.420 nan 0.000 0.274 125 P C 0.754 178.056 177.300 0.003 0.000 1.237 125 P CA -0.411 62.692 63.100 0.005 0.000 0.793 125 P CB 1.046 32.750 31.700 0.007 0.000 0.977 126 L N 0.836 122.060 121.223 0.001 0.000 2.081 126 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 126 L C 1.822 178.692 176.870 -0.000 0.000 1.080 126 L CA 1.996 56.836 54.840 -0.001 0.000 0.754 126 L CB -0.974 41.084 42.059 -0.002 0.000 0.893 126 L HN 0.472 nan 8.230 nan 0.000 0.433 127 D N -0.302 120.099 120.400 0.001 0.000 2.371 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.234 127 D C 1.576 177.877 176.300 0.002 0.000 1.049 127 D CA 0.576 54.577 54.000 0.001 0.000 0.907 127 D CB -0.112 40.689 40.800 0.001 0.000 0.891 127 D HN 0.278 nan 8.370 nan 0.000 0.531 128 R N -0.446 120.056 120.500 0.004 0.000 2.472 128 R HA 0.304 4.643 4.340 -0.001 0.000 0.279 128 R C -0.599 175.702 176.300 0.003 0.000 0.953 128 R CA -0.159 55.945 56.100 0.006 0.000 1.088 128 R CB 1.481 31.789 30.300 0.013 0.000 1.197 128 R HN 0.011 nan 8.270 nan 0.000 0.536 129 V N 0.797 120.711 119.914 -0.001 0.000 2.588 129 V HA 0.343 4.462 4.120 -0.001 0.000 0.304 129 V C -0.990 175.101 176.094 -0.005 0.000 1.042 129 V CA -1.052 61.246 62.300 -0.004 0.000 0.877 129 V CB 2.084 33.904 31.823 -0.005 0.000 0.996 129 V HN 0.116 nan 8.190 nan 0.000 0.425 130 N N 2.350 121.047 118.700 -0.006 0.000 2.260 130 N HA 0.754 5.494 4.740 -0.001 0.000 0.293 130 N C -1.702 173.804 175.510 -0.007 0.000 1.058 130 N CA -0.324 52.722 53.050 -0.006 0.000 0.824 130 N CB 2.317 40.801 38.487 -0.006 0.000 1.551 130 N HN 0.398 nan 8.380 nan 0.000 0.475 131 V N 2.703 122.613 119.914 -0.007 0.000 2.577 131 V HA 0.504 4.624 4.120 -0.001 0.000 0.303 131 V C -0.649 175.440 176.094 -0.007 0.000 1.042 131 V CA -0.751 61.544 62.300 -0.008 0.000 0.872 131 V CB 1.716 33.533 31.823 -0.009 0.000 0.998 131 V HN 0.578 nan 8.190 nan 0.000 0.423 132 K N 3.011 123.407 120.400 -0.007 0.000 2.270 132 K HA 0.873 5.192 4.320 -0.001 0.000 0.255 132 K C -0.581 176.014 176.600 -0.009 0.000 0.936 132 K CA -0.530 55.752 56.287 -0.007 0.000 0.809 132 K CB 2.653 35.150 32.500 -0.005 0.000 1.131 132 K HN 0.791 nan 8.250 nan 0.000 0.427 133 A N 3.216 126.030 122.820 -0.010 0.000 2.342 133 A HA 0.640 4.959 4.320 -0.001 0.000 0.323 133 A C -0.796 176.780 177.584 -0.013 0.000 1.125 133 A CA -0.650 51.380 52.037 -0.012 0.000 0.785 133 A CB 0.822 19.815 19.000 -0.012 0.000 1.221 133 A HN 0.839 nan 8.150 nan 0.000 0.463 134 K N -0.066 120.325 120.400 -0.015 0.000 2.507 134 K HA 0.725 5.045 4.320 -0.001 0.000 0.284 134 K C -0.594 175.995 176.600 -0.019 0.000 1.038 134 K CA -0.456 55.822 56.287 -0.015 0.000 0.903 134 K CB 1.076 33.569 32.500 -0.012 0.000 1.531 134 K HN 0.692 nan 8.250 nan 0.000 0.430 135 T N -2.211 112.332 114.554 -0.019 0.000 2.923 135 T HA 0.264 4.613 4.350 -0.001 0.000 0.281 135 T C 0.206 174.891 174.700 -0.026 0.000 0.995 135 T CA -0.571 61.516 62.100 -0.022 0.000 0.985 135 T CB 1.021 69.878 68.868 -0.019 0.000 1.114 135 T HN 0.613 nan 8.240 nan 0.000 0.548 136 N N 0.366 119.046 118.700 -0.034 0.000 2.295 136 N HA 0.111 4.851 4.740 -0.001 0.000 0.221 136 N C -0.270 175.217 175.510 -0.039 0.000 1.129 136 N CA -0.082 52.941 53.050 -0.046 0.000 0.836 136 N CB -0.509 37.931 38.487 -0.078 0.000 1.040 136 N HN 0.620 nan 8.380 nan 0.000 0.494 137 E N 0.743 120.927 120.200 -0.027 0.000 2.360 137 E HA -0.294 4.055 4.350 -0.001 0.000 0.238 137 E C -0.268 176.319 176.600 -0.021 0.000 1.186 137 E CA 0.646 57.034 56.400 -0.021 0.000 0.719 137 E CB -1.241 28.448 29.700 -0.019 0.000 1.236 137 E HN 0.587 nan 8.360 nan 0.000 0.386 138 K N -2.464 117.923 120.400 -0.021 0.000 3.500 138 K HA -0.224 4.096 4.320 -0.001 0.000 0.313 138 K C 0.346 176.931 176.600 -0.024 0.000 1.338 138 K CA 1.226 57.503 56.287 -0.016 0.000 0.963 138 K CB -1.297 31.198 32.500 -0.008 0.000 1.267 138 K HN 0.226 nan 8.250 nan 0.000 0.448 139 L N 1.023 122.221 121.223 -0.042 0.000 2.312 139 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 139 L C 1.274 178.088 176.870 -0.094 0.000 1.070 139 L CA 0.720 55.527 54.840 -0.054 0.000 0.805 139 L CB 1.400 43.426 42.059 -0.054 0.000 1.174 139 L HN 0.375 nan 8.230 nan 0.000 0.434 140 G N 1.859 110.616 108.800 -0.072 0.000 2.698 140 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.233 140 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.233 140 G C 0.157 175.005 174.900 -0.087 0.000 1.352 140 G CA 0.466 45.501 45.100 -0.108 0.000 0.879 140 G HN 0.858 nan 8.290 nan 0.000 0.567 141 Y N -1.225 119.092 120.300 0.028 0.000 2.333 141 Y HA 0.197 4.746 4.550 -0.001 0.000 0.290 141 Y C 2.708 178.627 175.900 0.032 0.000 1.144 141 Y CA 1.615 59.733 58.100 0.031 0.000 1.228 141 Y CB -0.523 37.957 38.460 0.034 0.000 0.985 141 Y HN 0.375 nan 8.280 nan 0.000 0.542 142 L N 0.804 121.853 121.223 -0.290 0.000 2.056 142 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 142 L C 2.844 179.688 176.870 -0.042 0.000 1.078 142 L CA 1.225 56.000 54.840 -0.109 0.000 0.749 142 L CB -1.102 40.837 42.059 -0.199 0.000 0.901 142 L HN 0.492 nan 8.230 nan 0.000 0.433 143 G N -0.139 108.619 108.800 -0.070 0.000 2.432 143 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 143 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 143 G C 1.662 176.568 174.900 0.011 0.000 1.135 143 G CA 0.309 45.393 45.100 -0.027 0.000 0.767 143 G HN 0.309 nan 8.290 nan 0.000 0.550 144 R N 0.063 120.582 120.500 0.033 0.000 2.310 144 R HA 0.207 4.546 4.340 -0.001 0.000 0.202 144 R C 1.601 177.946 176.300 0.074 0.000 0.933 144 R CA 0.372 56.506 56.100 0.057 0.000 1.054 144 R CB 0.071 30.414 30.300 0.072 0.000 0.985 144 R HN 0.328 nan 8.270 nan 0.000 0.489 145 G N 1.822 110.668 108.800 0.077 0.000 2.249 145 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.273 145 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.273 145 G C 0.418 175.388 174.900 0.117 0.000 1.036 145 G CA 0.515 45.670 45.100 0.093 0.000 0.824 145 G HN 0.467 nan 8.290 nan 0.000 0.504 146 E N -0.738 119.549 120.200 0.145 0.000 2.299 146 E HA 0.343 4.692 4.350 -0.001 0.000 0.193 146 E C 1.528 178.210 176.600 0.138 0.000 0.998 146 E CA 0.625 57.108 56.400 0.139 0.000 0.851 146 E CB 0.333 30.128 29.700 0.158 0.000 0.795 146 E HN 0.769 nan 8.360 nan 0.000 0.492 147 G N 0.133 109.040 108.800 0.178 0.000 2.600 147 G HA2 0.566 4.526 3.960 -0.001 0.000 0.293 147 G HA3 0.566 4.526 3.960 -0.001 0.000 0.293 147 G C -1.595 173.389 174.900 0.140 0.000 1.408 147 G CA -0.829 44.366 45.100 0.159 0.000 0.782 147 G HN -0.028 nan 8.290 nan 0.000 0.482 148 I N 0.350 120.984 120.570 0.108 0.000 2.545 148 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 148 I C -0.417 175.728 176.117 0.048 0.000 1.040 148 I CA -0.641 60.693 61.300 0.057 0.000 1.068 148 I CB 2.467 40.472 38.000 0.008 0.000 1.251 148 I HN 0.615 nan 8.210 nan 0.000 0.424 149 E N 4.735 124.948 120.200 0.022 0.000 2.207 149 E HA 0.806 5.155 4.350 -0.001 0.000 0.270 149 E C -1.497 175.069 176.600 -0.055 0.000 0.927 149 E CA -0.689 55.691 56.400 -0.033 0.000 0.799 149 E CB 2.191 31.911 29.700 0.032 0.000 1.172 149 E HN 0.708 nan 8.360 nan 0.000 0.404 150 A N 3.424 126.175 122.820 -0.116 0.000 2.435 150 A HA 0.517 4.836 4.320 -0.001 0.000 0.304 150 A C -1.193 176.366 177.584 -0.042 0.000 1.064 150 A CA -0.660 51.339 52.037 -0.064 0.000 0.727 150 A CB 1.698 20.664 19.000 -0.056 0.000 1.284 150 A HN 0.669 nan 8.150 nan 0.000 0.415 151 Q N -0.236 119.576 119.800 0.021 0.000 2.394 151 Q HA 0.751 5.090 4.340 -0.001 0.000 0.273 151 Q C -0.733 175.293 176.000 0.044 0.000 1.089 151 Q CA -0.792 55.054 55.803 0.071 0.000 0.812 151 Q CB 2.634 31.427 28.738 0.092 0.000 1.353 151 Q HN 1.112 nan 8.270 nan 0.000 0.438 152 A N 0.748 123.599 122.820 0.053 0.000 2.572 152 A HA 0.932 5.251 4.320 -0.001 0.000 0.295 152 A C -1.755 175.848 177.584 0.031 0.000 1.072 152 A CA -0.454 51.602 52.037 0.031 0.000 0.691 152 A CB 1.832 20.845 19.000 0.023 0.000 1.291 152 A HN 0.693 nan 8.150 nan 0.000 0.404 153 A N 0.050 122.879 122.820 0.016 0.000 2.414 153 A HA 0.965 5.284 4.320 -0.001 0.000 0.306 153 A C -0.376 177.209 177.584 0.002 0.000 1.054 153 A CA 0.022 52.065 52.037 0.011 0.000 0.724 153 A CB 1.483 20.488 19.000 0.009 0.000 1.267 153 A HN 2.551 nan 8.150 nan 0.000 0.418 154 A N 1.037 123.856 122.820 -0.002 0.000 2.486 154 A HA 0.718 5.037 4.320 -0.001 0.000 0.300 154 A C -1.541 176.045 177.584 0.004 0.000 1.048 154 A CA -0.414 51.619 52.037 -0.005 0.000 0.696 154 A CB 1.340 20.326 19.000 -0.023 0.000 1.278 154 A HN 1.731 nan 8.150 nan 0.000 0.405 155 L N 3.161 124.397 121.223 0.022 0.000 2.322 155 L HA 0.810 5.149 4.340 -0.001 0.000 0.281 155 L C -0.253 176.677 176.870 0.100 0.000 1.014 155 L CA -0.339 54.537 54.840 0.060 0.000 0.815 155 L CB 1.740 43.829 42.059 0.050 0.000 1.247 155 L HN 1.046 nan 8.230 nan 0.000 0.421 156 V N 3.091 123.086 119.914 0.134 0.000 3.155 156 V HA 0.874 4.994 4.120 -0.001 0.000 0.313 156 V C -1.311 174.941 176.094 0.264 0.000 1.162 156 V CA -0.801 61.597 62.300 0.164 0.000 1.048 156 V CB 1.900 33.763 31.823 0.066 0.000 1.092 156 V HN 0.672 nan 8.190 nan 0.000 0.447 157 V N 1.359 121.404 119.914 0.218 0.000 2.733 157 V HA 0.663 4.782 4.120 -0.001 0.000 0.306 157 V C -0.072 176.070 176.094 0.080 0.000 1.084 157 V CA -0.564 61.755 62.300 0.031 0.000 0.905 157 V CB 1.830 33.447 31.823 -0.343 0.000 1.010 157 V HN 1.267 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.492 120.500 -0.014 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 158 R CA 0.000 55.899 56.100 -0.336 0.000 0.921 158 R CB 0.000 29.966 30.300 -0.557 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535