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 3qka_1_F DATA FIRST_RESID 3 DATA SEQUENCE DLVQVERNGP VTTVIINRPQ ARNAVNGPTA AALYSAFAEF DRDESASVAV DATA SEQUENCE LCGNGGTFCA GADLKAFGTA EANAVHRTGP GPMGPSRMML SKPVIAAVSG DATA SEQUENCE YAVAGGLELA LWCDLRVAEQ DAVFGVFCRR WGVPLIDGGT VRLPRLIGHS DATA SEQUENCE RAMDMILTGR AVQADEALAI GLANRVVPNG QARQAAEELA AQLAALPQQC DATA SEQUENCE LRSDRLSALQ QWGLPESAAL DLEFASISRV AAEALEGAG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.017 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 L N 0.052 121.265 121.223 -0.017 0.000 2.109 4 L HA 0.202 4.523 4.340 -0.030 0.000 0.207 4 L C 0.700 177.554 176.870 -0.028 0.000 1.086 4 L CA 0.953 55.781 54.840 -0.020 0.000 0.760 4 L CB 0.265 42.315 42.059 -0.014 0.000 0.910 4 L HN 0.516 nan 8.230 nan 0.000 0.437 5 V N -0.086 119.809 119.914 -0.030 0.000 2.483 5 V HA 0.268 4.370 4.120 -0.030 0.000 0.297 5 V C -0.531 175.534 176.094 -0.048 0.000 1.027 5 V CA -0.743 61.531 62.300 -0.045 0.000 0.855 5 V CB 1.721 33.514 31.823 -0.049 0.000 0.995 5 V HN 0.136 nan 8.190 nan 0.000 0.424 6 Q N 2.660 122.429 119.800 -0.051 0.000 2.222 6 Q HA 0.744 5.066 4.340 -0.030 0.000 0.252 6 Q C -1.143 174.815 176.000 -0.070 0.000 0.926 6 Q CA -0.625 55.149 55.803 -0.049 0.000 0.899 6 Q CB 2.640 31.356 28.738 -0.036 0.000 1.250 6 Q HN 0.558 nan 8.270 nan 0.000 0.441 7 V N 2.235 122.110 119.914 -0.065 0.000 2.525 7 V HA 0.304 4.406 4.120 -0.030 0.000 0.299 7 V C -0.869 175.195 176.094 -0.051 0.000 1.034 7 V CA -0.659 61.592 62.300 -0.082 0.000 0.863 7 V CB 1.800 33.567 31.823 -0.093 0.000 0.999 7 V HN 0.750 nan 8.190 nan 0.000 0.423 8 E N 3.971 124.142 120.200 -0.048 0.000 2.199 8 E HA 0.576 4.908 4.350 -0.030 0.000 0.265 8 E C -0.886 175.704 176.600 -0.015 0.000 0.882 8 E CA -0.786 55.599 56.400 -0.025 0.000 0.759 8 E CB 2.358 32.047 29.700 -0.020 0.000 1.148 8 E HN 0.511 nan 8.360 nan 0.000 0.412 9 R N 2.413 122.913 120.500 -0.000 0.000 2.275 9 R HA 0.277 4.598 4.340 -0.030 0.000 0.326 9 R C -0.556 175.755 176.300 0.018 0.000 0.973 9 R CA -0.636 55.474 56.100 0.017 0.000 0.854 9 R CB 0.537 30.853 30.300 0.027 0.000 1.156 9 R HN 0.254 nan 8.270 nan 0.000 0.487 10 N N 2.541 121.253 118.700 0.021 0.000 2.800 10 N HA 0.244 4.966 4.740 -0.030 0.000 0.240 10 N C 0.535 176.061 175.510 0.027 0.000 1.096 10 N CA 0.568 53.630 53.050 0.019 0.000 0.877 10 N CB 0.886 39.382 38.487 0.014 0.000 1.138 10 N HN 0.734 nan 8.380 nan 0.000 0.509 11 G N 4.114 112.930 108.800 0.027 0.000 2.622 11 G HA2 -0.302 3.640 3.960 -0.030 0.000 0.307 11 G HA3 -0.302 3.640 3.960 -0.030 0.000 0.307 11 G C -1.441 173.486 174.900 0.045 0.000 1.226 11 G CA 0.218 45.336 45.100 0.030 0.000 0.997 11 G HN 0.538 nan 8.290 nan 0.000 0.551 12 P HA 0.259 nan 4.420 nan 0.000 0.245 12 P C 0.150 177.513 177.300 0.105 0.000 1.212 12 P CA 0.730 63.871 63.100 0.069 0.000 0.774 12 P CB 0.126 31.857 31.700 0.052 0.000 0.999 13 V N 0.638 120.602 119.914 0.083 0.000 2.357 13 V HA 0.232 4.333 4.120 -0.030 0.000 0.284 13 V C 0.228 176.358 176.094 0.060 0.000 1.018 13 V CA -0.203 62.145 62.300 0.080 0.000 0.841 13 V CB 1.524 33.375 31.823 0.047 0.000 0.991 13 V HN -0.082 nan 8.190 nan 0.000 0.437 14 T N 3.667 118.253 114.554 0.053 0.000 2.744 14 T HA 0.344 4.676 4.350 -0.030 0.000 0.291 14 T C 0.251 174.886 174.700 -0.109 0.000 0.957 14 T CA -0.200 61.886 62.100 -0.023 0.000 1.002 14 T CB 0.791 69.656 68.868 -0.005 0.000 0.919 14 T HN 0.674 nan 8.240 nan 0.000 0.468 15 T N 3.423 117.932 114.554 -0.074 0.000 2.767 15 T HA 0.463 4.795 4.350 -0.030 0.000 0.288 15 T C 0.027 174.660 174.700 -0.112 0.000 0.963 15 T CA -0.559 61.499 62.100 -0.070 0.000 1.019 15 T CB 0.859 69.711 68.868 -0.026 0.000 0.923 15 T HN 0.307 nan 8.240 nan 0.000 0.468 16 V N 5.255 125.089 119.914 -0.134 0.000 2.417 16 V HA 0.524 4.625 4.120 -0.030 0.000 0.291 16 V C -0.259 175.788 176.094 -0.078 0.000 1.024 16 V CA -0.779 61.407 62.300 -0.190 0.000 0.861 16 V CB 1.162 32.717 31.823 -0.448 0.000 0.985 16 V HN 0.782 nan 8.190 nan 0.000 0.436 17 I N 5.607 126.131 120.570 -0.077 0.000 2.447 17 I HA 0.460 4.612 4.170 -0.030 0.000 0.287 17 I C -0.300 175.779 176.117 -0.064 0.000 1.023 17 I CA -0.391 60.878 61.300 -0.051 0.000 1.083 17 I CB 1.906 39.884 38.000 -0.036 0.000 1.245 17 I HN 0.417 nan 8.210 nan 0.000 0.434 18 I N 5.325 125.845 120.570 -0.083 0.000 2.452 18 I HA 0.062 4.214 4.170 -0.030 0.000 0.287 18 I C 0.430 176.509 176.117 -0.063 0.000 1.079 18 I CA 0.267 61.516 61.300 -0.086 0.000 1.387 18 I CB 0.285 38.202 38.000 -0.137 0.000 1.404 18 I HN 0.563 nan 8.210 nan 0.000 0.522 19 N N 7.068 125.740 118.700 -0.046 0.000 2.914 19 N HA 0.242 4.964 4.740 -0.030 0.000 0.304 19 N C -0.662 174.832 175.510 -0.026 0.000 1.727 19 N CA -0.482 52.549 53.050 -0.032 0.000 0.986 19 N CB 0.268 38.739 38.487 -0.027 0.000 1.297 19 N HN 0.434 nan 8.380 nan 0.000 0.490 20 R N 1.249 121.733 120.500 -0.027 0.000 2.738 20 R HA 0.259 4.581 4.340 -0.030 0.000 0.280 20 R C -1.875 174.417 176.300 -0.012 0.000 1.456 20 R CA -1.279 54.809 56.100 -0.019 0.000 1.612 20 R CB 1.153 31.440 30.300 -0.021 0.000 1.286 20 R HN 0.273 nan 8.270 nan 0.000 0.660 21 P HA -0.218 nan 4.420 nan 0.000 0.218 21 P C 1.604 178.908 177.300 0.007 0.000 1.149 21 P CA 1.408 64.509 63.100 0.002 0.000 0.817 21 P CB 0.373 32.075 31.700 0.003 0.000 0.785 22 Q N 0.380 120.181 119.800 0.001 0.000 2.181 22 Q HA -0.025 4.297 4.340 -0.030 0.000 0.205 22 Q C 2.072 178.072 176.000 0.001 0.000 0.980 22 Q CA 2.014 57.818 55.803 0.002 0.000 0.862 22 Q CB -1.625 27.111 28.738 -0.003 0.000 0.905 22 Q HN 0.409 nan 8.270 nan 0.000 0.429 23 A N -0.485 122.333 122.820 -0.003 0.000 2.460 23 A HA 0.436 4.738 4.320 -0.030 0.000 0.258 23 A C 0.501 178.087 177.584 0.003 0.000 1.300 23 A CA 0.157 52.190 52.037 -0.007 0.000 0.913 23 A CB 0.268 19.258 19.000 -0.016 0.000 1.031 23 A HN 0.383 nan 8.150 nan 0.000 0.512 24 R N 0.239 120.751 120.500 0.021 0.000 3.516 24 R HA -0.194 4.128 4.340 -0.030 0.000 0.271 24 R C -0.107 176.212 176.300 0.031 0.000 1.098 24 R CA 0.839 56.968 56.100 0.047 0.000 0.732 24 R CB -2.983 27.366 30.300 0.082 0.000 1.152 24 R HN 0.746 nan 8.270 nan 0.000 0.455 25 N N -3.262 115.437 118.700 -0.000 0.000 2.741 25 N HA -0.210 4.511 4.740 -0.030 0.000 0.250 25 N C 0.148 175.639 175.510 -0.031 0.000 1.115 25 N CA 1.286 54.316 53.050 -0.032 0.000 0.724 25 N CB -1.218 37.230 38.487 -0.064 0.000 1.090 25 N HN 0.708 nan 8.380 nan 0.000 0.558 26 A N -0.130 122.684 122.820 -0.011 0.000 2.561 26 A HA 0.324 4.626 4.320 -0.030 0.000 0.234 26 A C 0.697 178.271 177.584 -0.018 0.000 1.055 26 A CA 0.221 52.253 52.037 -0.009 0.000 0.756 26 A CB 0.580 19.569 19.000 -0.019 0.000 0.986 26 A HN 0.114 nan 8.150 nan 0.000 0.505 27 V N 4.910 124.818 119.914 -0.012 0.000 2.347 27 V HA 0.246 4.348 4.120 -0.030 0.000 0.280 27 V C 0.193 176.283 176.094 -0.005 0.000 1.021 27 V CA -0.683 61.609 62.300 -0.015 0.000 0.847 27 V CB 0.782 32.593 31.823 -0.019 0.000 0.990 27 V HN 1.099 nan 8.190 nan 0.000 0.444 28 N N 4.313 123.009 118.700 -0.006 0.000 2.566 28 N HA 0.379 5.100 4.740 -0.030 0.000 0.299 28 N C 1.337 176.848 175.510 0.001 0.000 1.277 28 N CA -0.007 53.043 53.050 -0.001 0.000 0.965 28 N CB 0.439 38.924 38.487 -0.004 0.000 1.142 28 N HN 0.382 nan 8.380 nan 0.000 0.596 29 G N -0.478 108.323 108.800 0.003 0.000 2.433 29 G HA2 -0.116 3.826 3.960 -0.030 0.000 0.216 29 G HA3 -0.116 3.826 3.960 -0.030 0.000 0.216 29 G C -0.917 173.987 174.900 0.007 0.000 1.186 29 G CA 0.769 45.871 45.100 0.005 0.000 0.779 29 G HN 0.535 nan 8.290 nan 0.000 0.543 30 P HA -0.042 nan 4.420 nan 0.000 0.216 30 P C 2.057 179.363 177.300 0.009 0.000 1.150 30 P CA 1.727 64.831 63.100 0.007 0.000 0.837 30 P CB -0.228 31.473 31.700 0.001 0.000 0.786 31 T N -0.485 114.071 114.554 0.003 0.000 2.708 31 T HA -0.151 4.181 4.350 -0.030 0.000 0.266 31 T C 1.918 176.627 174.700 0.014 0.000 1.037 31 T CA 1.694 63.794 62.100 0.001 0.000 1.146 31 T CB -1.048 67.813 68.868 -0.011 0.000 0.865 31 T HN 0.043 nan 8.240 nan 0.000 0.435 32 A N 1.703 124.531 122.820 0.014 0.000 1.883 32 A HA 0.044 4.346 4.320 -0.030 0.000 0.217 32 A C 2.688 180.312 177.584 0.066 0.000 1.186 32 A CA 2.106 54.159 52.037 0.026 0.000 0.624 32 A CB -1.291 17.712 19.000 0.006 0.000 0.822 32 A HN 0.523 nan 8.150 nan 0.000 0.444 33 A N -0.222 122.630 122.820 0.052 0.000 1.892 33 A HA 0.071 4.373 4.320 -0.030 0.000 0.218 33 A C 2.524 180.179 177.584 0.119 0.000 1.188 33 A CA 2.491 54.575 52.037 0.079 0.000 0.631 33 A CB -1.095 17.930 19.000 0.041 0.000 0.822 33 A HN 1.182 nan 8.150 nan 0.000 0.447 34 A N -0.670 122.191 122.820 0.069 0.000 1.969 34 A HA 0.047 4.349 4.320 -0.030 0.000 0.218 34 A C 2.175 179.786 177.584 0.045 0.000 1.169 34 A CA 1.348 53.414 52.037 0.048 0.000 0.635 34 A CB -0.510 18.499 19.000 0.014 0.000 0.810 34 A HN 0.476 nan 8.150 nan 0.000 0.445 35 L N -2.182 119.082 121.223 0.068 0.000 2.017 35 L HA -0.193 4.129 4.340 -0.030 0.000 0.208 35 L C 2.567 179.560 176.870 0.206 0.000 1.073 35 L CA 1.886 56.789 54.840 0.104 0.000 0.745 35 L CB -0.681 41.455 42.059 0.128 0.000 0.894 35 L HN 0.587 nan 8.230 nan 0.000 0.432 36 Y N 0.232 120.588 120.300 0.093 0.000 2.097 36 Y HA -0.372 4.160 4.550 -0.031 0.000 0.282 36 Y C 3.042 179.020 175.900 0.131 0.000 1.152 36 Y CA 2.049 60.214 58.100 0.108 0.000 1.136 36 Y CB -0.368 38.119 38.460 0.044 0.000 0.975 36 Y HN 0.149 nan 8.280 nan 0.000 0.498 37 S N -0.048 115.759 115.700 0.179 0.000 2.382 37 S HA -0.196 4.256 4.470 -0.030 0.000 0.228 37 S C 2.204 176.801 174.600 -0.004 0.000 1.027 37 S CA 1.266 59.518 58.200 0.086 0.000 0.991 37 S CB -0.835 62.440 63.200 0.124 0.000 0.823 37 S HN 0.621 nan 8.310 nan 0.000 0.469 38 A N 0.355 123.147 122.820 -0.048 0.000 1.898 38 A HA 0.095 4.396 4.320 -0.030 0.000 0.216 38 A C 1.851 179.339 177.584 -0.159 0.000 1.181 38 A CA 1.392 53.335 52.037 -0.157 0.000 0.620 38 A CB -0.980 17.838 19.000 -0.304 0.000 0.819 38 A HN 0.604 nan 8.150 nan 0.000 0.442 39 F N 0.069 120.044 119.950 0.042 0.000 2.259 39 F HA 0.031 4.541 4.527 -0.029 0.000 0.298 39 F C 2.717 178.576 175.800 0.099 0.000 1.088 39 F CA 0.640 58.726 58.000 0.143 0.000 1.358 39 F CB -0.508 38.600 39.000 0.181 0.000 1.040 39 F HN 0.254 nan 8.300 nan 0.000 0.505 40 A N -0.279 122.560 122.820 0.032 0.000 1.898 40 A HA -0.213 4.088 4.320 -0.030 0.000 0.216 40 A C 2.222 179.823 177.584 0.029 0.000 1.181 40 A CA 1.732 53.734 52.037 -0.058 0.000 0.620 40 A CB -0.802 18.059 19.000 -0.232 0.000 0.819 40 A HN 0.429 nan 8.150 nan 0.000 0.442 41 E N -1.045 119.181 120.200 0.043 0.000 2.051 41 E HA -0.222 4.110 4.350 -0.030 0.000 0.192 41 E C 1.825 178.476 176.600 0.086 0.000 0.991 41 E CA 1.452 57.881 56.400 0.049 0.000 0.799 41 E CB -0.336 29.386 29.700 0.036 0.000 0.748 41 E HN 0.566 nan 8.360 nan 0.000 0.449 42 F N 2.179 122.128 119.950 -0.001 0.000 2.120 42 F HA -0.231 4.278 4.527 -0.031 0.000 0.300 42 F C 1.886 177.722 175.800 0.060 0.000 1.095 42 F CA 2.199 60.219 58.000 0.032 0.000 1.249 42 F CB -0.465 38.574 39.000 0.065 0.000 0.995 42 F HN 0.078 nan 8.300 nan 0.000 0.480 43 D N -0.069 120.278 120.400 -0.089 0.000 2.178 43 D HA -0.138 4.483 4.640 -0.030 0.000 0.201 43 D C 1.827 178.000 176.300 -0.212 0.000 0.980 43 D CA 1.210 55.080 54.000 -0.216 0.000 0.842 43 D CB -0.081 40.723 40.800 0.007 0.000 0.948 43 D HN 0.321 nan 8.370 nan 0.000 0.472 44 R N 0.032 120.460 120.500 -0.119 0.000 2.432 44 R HA 0.084 4.406 4.340 -0.030 0.000 0.260 44 R C -0.196 176.051 176.300 -0.088 0.000 0.935 44 R CA -0.242 55.804 56.100 -0.090 0.000 1.080 44 R CB 0.392 30.668 30.300 -0.039 0.000 1.155 44 R HN 0.082 nan 8.270 nan 0.000 0.531 45 D N 1.523 121.855 120.400 -0.115 0.000 2.344 45 D HA -0.014 4.608 4.640 -0.030 0.000 0.253 45 D C 0.655 176.899 176.300 -0.094 0.000 1.255 45 D CA 0.210 54.167 54.000 -0.071 0.000 0.894 45 D CB 1.145 41.934 40.800 -0.019 0.000 1.067 45 D HN -0.070 nan 8.370 nan 0.000 0.492 46 E N 1.233 121.398 120.200 -0.059 0.000 2.265 46 E HA -0.078 4.253 4.350 -0.030 0.000 0.196 46 E C 1.346 177.924 176.600 -0.037 0.000 0.996 46 E CA 0.764 57.132 56.400 -0.053 0.000 0.832 46 E CB 0.266 29.945 29.700 -0.035 0.000 0.756 46 E HN 0.320 nan 8.360 nan 0.000 0.491 47 S N -0.320 115.369 115.700 -0.019 0.000 2.593 47 S HA 0.253 4.705 4.470 -0.030 0.000 0.217 47 S C 0.357 174.970 174.600 0.021 0.000 0.966 47 S CA 0.154 58.355 58.200 0.002 0.000 0.914 47 S CB 0.640 63.846 63.200 0.011 0.000 0.776 47 S HN 0.267 nan 8.310 nan 0.000 0.523 48 A N 0.609 123.436 122.820 0.011 0.000 2.292 48 A HA 0.706 5.007 4.320 -0.030 0.000 0.319 48 A C 0.753 178.352 177.584 0.025 0.000 1.206 48 A CA -0.499 51.587 52.037 0.081 0.000 0.835 48 A CB 0.932 20.032 19.000 0.166 0.000 1.164 48 A HN 0.172 nan 8.150 nan 0.000 0.505 49 S N 0.529 116.314 115.700 0.142 0.000 2.641 49 S HA 0.274 4.726 4.470 -0.030 0.000 0.239 49 S C 0.281 175.032 174.600 0.252 0.000 1.081 49 S CA 0.456 58.720 58.200 0.107 0.000 0.904 49 S CB 0.381 63.626 63.200 0.075 0.000 0.803 49 S HN 0.599 nan 8.310 nan 0.000 0.510 50 V N 1.170 121.293 119.914 0.348 0.000 2.841 50 V HA 0.841 4.942 4.120 -0.030 0.000 0.310 50 V C -0.783 175.413 176.094 0.170 0.000 1.090 50 V CA -1.010 61.473 62.300 0.306 0.000 0.930 50 V CB 1.633 33.537 31.823 0.134 0.000 1.014 50 V HN 0.334 nan 8.190 nan 0.000 0.425 51 A N 2.971 125.735 122.820 -0.093 0.000 2.337 51 A HA 0.929 5.231 4.320 -0.030 0.000 0.331 51 A C -0.991 176.537 177.584 -0.093 0.000 1.137 51 A CA -0.651 51.169 52.037 -0.363 0.000 0.807 51 A CB 1.818 20.272 19.000 -0.911 0.000 1.250 51 A HN 0.712 nan 8.150 nan 0.000 0.468 52 V N 2.193 122.079 119.914 -0.046 0.000 2.495 52 V HA 0.431 4.532 4.120 -0.030 0.000 0.298 52 V C -0.800 175.367 176.094 0.123 0.000 1.031 52 V CA -0.483 61.844 62.300 0.044 0.000 0.871 52 V CB 1.371 33.215 31.823 0.034 0.000 0.988 52 V HN 0.801 nan 8.190 nan 0.000 0.432 53 L N 7.112 128.481 121.223 0.242 0.000 2.307 53 L HA 0.881 5.202 4.340 -0.030 0.000 0.284 53 L C -0.186 176.904 176.870 0.366 0.000 1.023 53 L CA 0.173 55.219 54.840 0.344 0.000 0.810 53 L CB 0.919 43.294 42.059 0.526 0.000 1.231 53 L HN 1.001 nan 8.230 nan 0.000 0.423 54 C N 1.619 121.034 119.300 0.192 0.000 3.336 54 C HA 1.013 5.455 4.460 -0.030 0.000 0.339 54 C C 0.028 174.996 174.990 -0.036 0.000 1.468 54 C CA -0.224 58.906 59.018 0.186 0.000 1.287 54 C CB 1.230 29.065 27.740 0.159 0.000 1.682 54 C HN 1.096 nan 8.230 nan 0.000 0.451 55 G N 1.083 109.877 108.800 -0.010 0.000 2.519 55 G HA2 0.597 4.539 3.960 -0.030 0.000 0.307 55 G HA3 0.597 4.539 3.960 -0.030 0.000 0.307 55 G C -1.269 173.628 174.900 -0.004 0.000 1.266 55 G CA -0.380 44.682 45.100 -0.064 0.000 0.970 55 G HN 0.836 nan 8.290 nan 0.000 0.481 56 N N -0.552 118.138 118.700 -0.016 0.000 2.483 56 N HA 0.467 5.189 4.740 -0.030 0.000 0.269 56 N C 1.126 176.638 175.510 0.004 0.000 1.209 56 N CA 0.893 53.941 53.050 -0.003 0.000 0.969 56 N CB 1.330 39.812 38.487 -0.009 0.000 1.173 56 N HN 1.237 nan 8.380 nan 0.000 0.475 57 G N -0.207 108.597 108.800 0.007 0.000 2.198 57 G HA2 -0.117 3.825 3.960 -0.030 0.000 0.257 57 G HA3 -0.117 3.825 3.960 -0.030 0.000 0.257 57 G C 0.754 175.663 174.900 0.015 0.000 1.042 57 G CA 0.739 45.845 45.100 0.010 0.000 0.791 57 G HN 1.291 nan 8.290 nan 0.000 0.502 58 G N -2.363 106.446 108.800 0.015 0.000 2.143 58 G HA2 0.130 4.072 3.960 -0.030 0.000 0.248 58 G HA3 0.130 4.072 3.960 -0.030 0.000 0.248 58 G C 0.445 175.353 174.900 0.012 0.000 0.991 58 G CA 1.553 46.658 45.100 0.008 0.000 0.689 58 G HN 2.162 nan 8.290 nan 0.000 0.522 59 T N -2.257 112.321 114.554 0.039 0.000 2.894 59 T HA 0.568 4.899 4.350 -0.030 0.000 0.309 59 T C 0.500 175.268 174.700 0.114 0.000 1.208 59 T CA 0.251 62.395 62.100 0.073 0.000 1.016 59 T CB 1.395 70.327 68.868 0.107 0.000 1.192 59 T HN 0.552 nan 8.240 nan 0.000 0.491 60 F N 2.457 122.401 119.950 -0.009 0.000 2.092 60 F HA 0.553 5.062 4.527 -0.030 0.000 0.286 60 F C 0.792 176.608 175.800 0.027 0.000 1.116 60 F CA 0.385 58.383 58.000 -0.002 0.000 1.185 60 F CB 0.279 39.255 39.000 -0.040 0.000 1.034 60 F HN 0.668 nan 8.300 nan 0.000 0.479 61 C N 0.369 119.711 119.300 0.069 0.000 3.178 61 C HA 0.606 5.048 4.460 -0.030 0.000 0.428 61 C C 0.618 175.673 174.990 0.107 0.000 0.967 61 C CA -0.472 58.526 59.018 -0.032 0.000 1.205 61 C CB 0.225 27.835 27.740 -0.218 0.000 1.584 61 C HN 0.680 nan 8.230 nan 0.000 0.591 62 A N 3.519 126.388 122.820 0.082 0.000 2.251 62 A HA 0.626 4.928 4.320 -0.030 0.000 0.209 62 A C 1.401 179.086 177.584 0.169 0.000 1.187 62 A CA 1.544 53.651 52.037 0.117 0.000 0.823 62 A CB -0.778 18.276 19.000 0.090 0.000 0.846 62 A HN 2.791 nan 8.150 nan 0.000 0.486 63 G N -1.486 107.386 108.800 0.120 0.000 2.500 63 G HA2 0.369 4.311 3.960 -0.030 0.000 0.209 63 G HA3 0.369 4.311 3.960 -0.030 0.000 0.209 63 G C 0.163 175.116 174.900 0.090 0.000 1.283 63 G CA -0.394 44.790 45.100 0.139 0.000 0.960 63 G HN 1.564 nan 8.290 nan 0.000 0.528 64 A N -0.361 122.518 122.820 0.099 0.000 2.407 64 A HA 0.517 4.818 4.320 -0.030 0.000 0.248 64 A C 0.478 178.075 177.584 0.021 0.000 1.082 64 A CA 0.809 52.876 52.037 0.050 0.000 0.785 64 A CB 0.450 19.480 19.000 0.050 0.000 1.020 64 A HN 0.927 nan 8.150 nan 0.000 0.489 65 D N 2.471 122.874 120.400 0.004 0.000 2.455 65 D HA 0.148 4.769 4.640 -0.030 0.000 0.234 65 D C 1.209 177.500 176.300 -0.015 0.000 1.224 65 D CA 0.121 54.111 54.000 -0.017 0.000 0.999 65 D CB -0.125 40.669 40.800 -0.010 0.000 1.072 65 D HN 0.485 nan 8.370 nan 0.000 0.514 66 L N 2.531 123.718 121.223 -0.061 0.000 2.079 66 L HA -0.245 4.076 4.340 -0.030 0.000 0.210 66 L C 2.799 179.657 176.870 -0.021 0.000 1.081 66 L CA 1.664 56.465 54.840 -0.065 0.000 0.752 66 L CB -0.711 41.239 42.059 -0.181 0.000 0.896 66 L HN 0.358 nan 8.230 nan 0.000 0.433 67 K N 0.620 120.989 120.400 -0.051 0.000 2.152 67 K HA -0.036 4.266 4.320 -0.030 0.000 0.206 67 K C 2.030 178.640 176.600 0.017 0.000 1.048 67 K CA 1.450 57.723 56.287 -0.024 0.000 0.933 67 K CB -1.098 31.373 32.500 -0.048 0.000 0.721 67 K HN 0.466 nan 8.250 nan 0.000 0.447 68 A N -0.157 122.677 122.820 0.023 0.000 2.235 68 A HA 0.361 4.662 4.320 -0.030 0.000 0.208 68 A C 0.725 178.344 177.584 0.058 0.000 1.172 68 A CA -0.266 51.785 52.037 0.024 0.000 0.786 68 A CB -0.719 18.288 19.000 0.011 0.000 0.804 68 A HN 0.594 nan 8.150 nan 0.000 0.479 69 F N 0.900 120.824 119.950 -0.043 0.000 2.563 69 F HA 0.384 4.894 4.527 -0.029 0.000 0.363 69 F C 1.331 177.113 175.800 -0.031 0.000 1.123 69 F CA 0.644 58.622 58.000 -0.036 0.000 1.307 69 F CB 0.287 39.265 39.000 -0.037 0.000 1.115 69 F HN 0.359 nan 8.300 nan 0.000 0.592 70 G N 3.223 111.406 108.800 -1.028 0.000 2.198 70 G HA2 -0.193 3.748 3.960 -0.030 0.000 0.260 70 G HA3 -0.193 3.748 3.960 -0.030 0.000 0.260 70 G C 0.005 174.696 174.900 -0.348 0.000 1.025 70 G CA 0.531 45.143 45.100 -0.812 0.000 0.769 70 G HN 1.315 nan 8.290 nan 0.000 0.507 71 T N -4.908 109.510 114.554 -0.227 0.000 2.864 71 T HA 0.814 5.145 4.350 -0.030 0.000 0.289 71 T C 1.382 176.026 174.700 -0.094 0.000 1.082 71 T CA 0.243 62.267 62.100 -0.126 0.000 1.009 71 T CB 1.628 70.448 68.868 -0.080 0.000 1.234 71 T HN 1.353 nan 8.240 nan 0.000 0.526 72 A N -0.168 122.614 122.820 -0.064 0.000 2.125 72 A HA 0.079 4.380 4.320 -0.030 0.000 0.219 72 A C 1.633 179.199 177.584 -0.030 0.000 1.156 72 A CA 1.239 53.250 52.037 -0.044 0.000 0.671 72 A CB -0.858 18.122 19.000 -0.033 0.000 0.794 72 A HN 0.849 nan 8.150 nan 0.000 0.459 73 E N -0.264 119.918 120.200 -0.030 0.000 2.481 73 E HA 0.412 4.744 4.350 -0.030 0.000 0.198 73 E C 0.663 177.258 176.600 -0.008 0.000 1.027 73 E CA 0.397 56.788 56.400 -0.016 0.000 0.900 73 E CB 0.173 29.863 29.700 -0.016 0.000 0.993 73 E HN 0.548 nan 8.360 nan 0.000 0.482 74 A N 1.163 123.976 122.820 -0.011 0.000 2.561 74 A HA 0.002 4.304 4.320 -0.030 0.000 0.234 74 A C -0.034 177.562 177.584 0.019 0.000 1.055 74 A CA -0.219 51.829 52.037 0.018 0.000 0.756 74 A CB -0.140 18.867 19.000 0.011 0.000 0.986 74 A HN 0.216 nan 8.150 nan 0.000 0.505 75 N N 0.553 119.271 118.700 0.030 0.000 2.412 75 N HA 0.353 5.074 4.740 -0.030 0.000 0.254 75 N C 0.127 175.623 175.510 -0.023 0.000 1.232 75 N CA 0.958 54.011 53.050 0.005 0.000 0.880 75 N CB 0.554 39.043 38.487 0.004 0.000 1.076 75 N HN 0.839 nan 8.380 nan 0.000 0.458 76 A N 2.056 124.853 122.820 -0.038 0.000 2.404 76 A HA 0.328 4.630 4.320 -0.030 0.000 0.273 76 A C -0.324 177.112 177.584 -0.247 0.000 1.144 76 A CA -0.471 51.499 52.037 -0.110 0.000 0.806 76 A CB 0.251 19.294 19.000 0.072 0.000 1.080 76 A HN 0.482 nan 8.150 nan 0.000 0.509 77 V N 5.311 124.923 119.914 -0.502 0.000 2.304 77 V HA 0.364 4.465 4.120 -0.030 0.000 0.278 77 V C -0.614 175.135 176.094 -0.575 0.000 1.018 77 V CA -0.157 61.920 62.300 -0.372 0.000 0.814 77 V CB 0.001 31.709 31.823 -0.192 0.000 1.021 77 V HN 1.018 nan 8.190 nan 0.000 0.440 78 H N 2.068 121.130 119.070 -0.012 0.000 2.851 78 H HA 0.451 4.989 4.556 -0.030 0.000 0.372 78 H C 0.829 176.148 175.328 -0.015 0.000 1.158 78 H CA -0.878 55.161 56.048 -0.015 0.000 1.159 78 H CB 2.077 31.823 29.762 -0.026 0.000 1.757 78 H HN 0.340 nan 8.280 nan 0.000 0.546 79 R N 0.666 121.240 120.500 0.123 0.000 2.120 79 R HA -0.060 4.261 4.340 -0.030 0.000 0.234 79 R C 0.196 176.527 176.300 0.051 0.000 1.123 79 R CA 1.725 57.862 56.100 0.063 0.000 0.975 79 R CB 0.122 30.452 30.300 0.050 0.000 0.866 79 R HN 0.753 nan 8.270 nan 0.000 0.446 80 T N -4.003 110.583 114.554 0.053 0.000 2.883 80 T HA 0.666 4.998 4.350 -0.030 0.000 0.284 80 T C 0.518 175.223 174.700 0.008 0.000 1.041 80 T CA -0.424 61.691 62.100 0.026 0.000 1.007 80 T CB 1.805 70.680 68.868 0.012 0.000 1.220 80 T HN 0.374 nan 8.240 nan 0.000 0.552 81 G N 1.351 110.144 108.800 -0.013 0.000 2.601 81 G HA2 -0.066 3.876 3.960 -0.030 0.000 0.252 81 G HA3 -0.066 3.876 3.960 -0.030 0.000 0.252 81 G C -2.612 172.235 174.900 -0.089 0.000 1.294 81 G CA -0.455 44.605 45.100 -0.066 0.000 0.912 81 G HN 0.921 nan 8.290 nan 0.000 0.574 82 P HA 0.409 nan 4.420 nan 0.000 0.266 82 P C 0.817 178.066 177.300 -0.085 0.000 1.195 82 P CA 0.921 63.877 63.100 -0.240 0.000 0.768 82 P CB 0.171 31.570 31.700 -0.502 0.000 0.838 83 G N 3.174 111.943 108.800 -0.051 0.000 2.606 83 G HA2 0.181 4.123 3.960 -0.030 0.000 0.252 83 G HA3 0.181 4.123 3.960 -0.030 0.000 0.252 83 G C -1.578 173.293 174.900 -0.048 0.000 1.206 83 G CA -1.075 43.998 45.100 -0.045 0.000 0.861 83 G HN 0.290 nan 8.290 nan 0.000 0.561 84 P HA -0.127 nan 4.420 nan 0.000 0.217 84 P C 1.945 179.226 177.300 -0.032 0.000 1.148 84 P CA 1.293 64.370 63.100 -0.038 0.000 0.828 84 P CB 0.132 31.812 31.700 -0.033 0.000 0.783 85 M N -2.879 116.696 119.600 -0.042 0.000 2.558 85 M HA 0.198 4.660 4.480 -0.030 0.000 0.255 85 M C 1.560 177.828 176.300 -0.055 0.000 1.113 85 M CA 1.147 56.419 55.300 -0.045 0.000 1.097 85 M CB -0.996 31.572 32.600 -0.054 0.000 1.426 85 M HN 0.127 nan 8.290 nan 0.000 0.488 86 G N 1.104 109.874 108.800 -0.051 0.000 2.992 86 G HA2 -0.165 3.777 3.960 -0.030 0.000 0.229 86 G HA3 -0.165 3.777 3.960 -0.030 0.000 0.229 86 G C -1.973 172.947 174.900 0.033 0.000 1.969 86 G CA 0.034 45.144 45.100 0.017 0.000 1.603 86 G HN 0.270 nan 8.290 nan 0.000 0.573 87 P HA 0.178 nan 4.420 nan 0.000 0.267 87 P C 1.626 178.362 177.300 -0.940 0.000 1.289 87 P CA 1.641 64.466 63.100 -0.458 0.000 0.866 87 P CB 0.474 31.684 31.700 -0.817 0.000 1.309 88 S N 0.510 115.795 115.700 -0.692 0.000 2.465 88 S HA -0.095 4.357 4.470 -0.030 0.000 0.241 88 S C 1.778 176.211 174.600 -0.279 0.000 1.000 88 S CA 0.707 58.535 58.200 -0.621 0.000 0.964 88 S CB -0.848 62.197 63.200 -0.258 0.000 0.763 88 S HN 0.199 nan 8.310 nan 0.000 0.512 89 R N -0.254 120.169 120.500 -0.129 0.000 2.362 89 R HA 0.391 4.713 4.340 -0.030 0.000 0.227 89 R C 0.039 176.428 176.300 0.147 0.000 0.905 89 R CA -0.103 56.023 56.100 0.044 0.000 1.067 89 R CB 0.017 30.347 30.300 0.049 0.000 1.078 89 R HN 0.427 nan 8.270 nan 0.000 0.516 90 M N 1.167 120.875 119.600 0.180 0.000 2.217 90 M HA 0.179 4.641 4.480 -0.030 0.000 0.354 90 M C -0.030 176.506 176.300 0.393 0.000 1.225 90 M CA 0.425 55.901 55.300 0.293 0.000 1.137 90 M CB 1.262 34.031 32.600 0.282 0.000 1.576 90 M HN -0.033 nan 8.290 nan 0.000 0.461 91 M N 5.094 124.838 119.600 0.241 0.000 2.044 91 M HA 0.437 4.899 4.480 -0.030 0.000 0.333 91 M C -1.561 174.819 176.300 0.134 0.000 1.004 91 M CA -0.467 54.939 55.300 0.175 0.000 0.954 91 M CB 0.501 33.175 32.600 0.124 0.000 1.468 91 M HN 0.637 nan 8.290 nan 0.000 0.414 92 L N 2.619 123.912 121.223 0.117 0.000 2.421 92 L HA 0.378 4.699 4.340 -0.030 0.000 0.263 92 L C 1.426 178.324 176.870 0.046 0.000 1.122 92 L CA -0.430 54.474 54.840 0.107 0.000 0.804 92 L CB 1.641 43.802 42.059 0.170 0.000 1.150 92 L HN 0.803 nan 8.230 nan 0.000 0.457 93 S N -0.322 115.390 115.700 0.020 0.000 2.562 93 S HA 0.087 4.539 4.470 -0.030 0.000 0.221 93 S C 0.389 174.979 174.600 -0.016 0.000 0.975 93 S CA 0.104 58.297 58.200 -0.011 0.000 0.918 93 S CB -0.068 63.110 63.200 -0.037 0.000 0.772 93 S HN 0.602 nan 8.310 nan 0.000 0.531 94 K N 1.672 122.081 120.400 0.015 0.000 2.426 94 K HA 0.551 4.852 4.320 -0.030 0.000 0.251 94 K C -3.169 173.521 176.600 0.151 0.000 0.941 94 K CA -2.438 53.891 56.287 0.070 0.000 0.808 94 K CB 2.047 34.555 32.500 0.013 0.000 1.265 94 K HN -0.008 nan 8.250 nan 0.000 0.432 95 P HA 0.158 nan 4.420 nan 0.000 0.277 95 P C -0.843 176.469 177.300 0.021 0.000 1.240 95 P CA -0.477 62.633 63.100 0.017 0.000 0.798 95 P CB 0.895 32.597 31.700 0.005 0.000 0.979 96 V N 3.393 123.222 119.914 -0.142 0.000 2.540 96 V HA 0.421 4.523 4.120 -0.030 0.000 0.302 96 V C 0.363 176.387 176.094 -0.117 0.000 1.035 96 V CA -0.629 61.573 62.300 -0.163 0.000 0.873 96 V CB 1.644 33.237 31.823 -0.383 0.000 0.992 96 V HN 0.371 nan 8.190 nan 0.000 0.428 97 I N 3.450 124.000 120.570 -0.032 0.000 2.378 97 I HA 0.658 4.810 4.170 -0.030 0.000 0.291 97 I C 0.487 176.635 176.117 0.052 0.000 0.992 97 I CA -0.610 60.686 61.300 -0.006 0.000 1.154 97 I CB 1.820 39.822 38.000 0.004 0.000 1.315 97 I HN 0.695 nan 8.210 nan 0.000 0.448 98 A N 5.337 128.180 122.820 0.039 0.000 2.309 98 A HA 0.703 5.005 4.320 -0.030 0.000 0.290 98 A C 0.240 177.833 177.584 0.015 0.000 1.206 98 A CA -0.419 51.661 52.037 0.071 0.000 0.850 98 A CB 0.392 19.344 19.000 -0.079 0.000 1.118 98 A HN 0.817 nan 8.150 nan 0.000 0.523 99 A N 3.380 126.272 122.820 0.119 0.000 2.478 99 A HA 0.532 4.833 4.320 -0.030 0.000 0.327 99 A C -0.221 177.397 177.584 0.057 0.000 1.431 99 A CA -0.336 51.746 52.037 0.075 0.000 1.014 99 A CB -0.148 18.917 19.000 0.110 0.000 1.143 99 A HN 0.860 nan 8.150 nan 0.000 0.532 100 V N 3.991 123.832 119.914 -0.121 0.000 2.353 100 V HA 0.330 4.432 4.120 -0.030 0.000 0.264 100 V C 0.583 176.600 176.094 -0.128 0.000 1.049 100 V CA -0.007 62.135 62.300 -0.263 0.000 0.896 100 V CB 0.294 31.815 31.823 -0.504 0.000 1.025 100 V HN 0.942 nan 8.190 nan 0.000 0.475 101 S N 3.464 119.155 115.700 -0.014 0.000 2.638 101 S HA 0.888 5.339 4.470 -0.030 0.000 0.298 101 S C 0.839 175.392 174.600 -0.080 0.000 1.111 101 S CA 0.014 58.188 58.200 -0.044 0.000 1.027 101 S CB 1.749 64.953 63.200 0.006 0.000 1.064 101 S HN 1.524 nan 8.310 nan 0.000 0.525 102 G N 1.034 109.743 108.800 -0.152 0.000 2.660 102 G HA2 -0.282 3.660 3.960 -0.030 0.000 0.321 102 G HA3 -0.282 3.660 3.960 -0.030 0.000 0.321 102 G C -0.683 174.014 174.900 -0.339 0.000 1.246 102 G CA 0.881 45.825 45.100 -0.260 0.000 1.000 102 G HN 0.886 nan 8.290 nan 0.000 0.550 103 Y N 1.137 121.396 120.300 -0.068 0.000 2.387 103 Y HA 0.636 5.167 4.550 -0.031 0.000 0.336 103 Y C 0.713 176.564 175.900 -0.081 0.000 1.067 103 Y CA -0.153 57.865 58.100 -0.136 0.000 1.114 103 Y CB 2.257 40.665 38.460 -0.087 0.000 1.208 103 Y HN 0.919 nan 8.280 nan 0.000 0.458 104 A N 3.302 126.095 122.820 -0.044 0.000 2.483 104 A HA 0.709 5.011 4.320 -0.030 0.000 0.308 104 A C -1.191 176.367 177.584 -0.044 0.000 1.291 104 A CA -0.548 51.526 52.037 0.062 0.000 0.774 104 A CB -0.191 18.699 19.000 -0.183 0.000 1.134 104 A HN 0.677 nan 8.150 nan 0.000 0.471 105 V N -0.642 119.237 119.914 -0.060 0.000 3.040 105 V HA 0.951 5.053 4.120 -0.030 0.000 0.312 105 V C 0.669 176.715 176.094 -0.080 0.000 1.115 105 V CA -0.106 62.038 62.300 -0.261 0.000 0.998 105 V CB 0.570 31.931 31.823 -0.769 0.000 1.042 105 V HN 2.704 nan 8.190 nan 0.000 0.433 106 A N 2.561 125.309 122.820 -0.120 0.000 5.483 106 A HA -0.203 4.099 4.320 -0.030 0.000 0.309 106 A C 1.864 179.476 177.584 0.048 0.000 1.898 106 A CA 2.447 54.466 52.037 -0.031 0.000 0.716 106 A CB -2.171 16.865 19.000 0.060 0.000 1.309 106 A HN 2.765 nan 8.150 nan 0.000 0.380 107 G N -1.233 107.623 108.800 0.093 0.000 2.485 107 G HA2 0.117 4.058 3.960 -0.030 0.000 0.221 107 G HA3 0.117 4.058 3.960 -0.030 0.000 0.221 107 G C 1.662 176.626 174.900 0.106 0.000 1.115 107 G CA 1.922 47.072 45.100 0.083 0.000 0.751 107 G HN 1.971 nan 8.290 nan 0.000 0.567 108 G N 0.667 109.545 108.800 0.130 0.000 2.403 108 G HA2 -0.074 3.868 3.960 -0.030 0.000 0.216 108 G HA3 -0.074 3.868 3.960 -0.030 0.000 0.216 108 G C 1.682 176.767 174.900 0.309 0.000 1.154 108 G CA 0.904 46.135 45.100 0.218 0.000 0.784 108 G HN 0.412 nan 8.290 nan 0.000 0.538 109 L N 0.852 122.178 121.223 0.172 0.000 2.046 109 L HA 0.004 4.326 4.340 -0.030 0.000 0.208 109 L C 2.586 179.553 176.870 0.162 0.000 1.077 109 L CA 2.094 57.032 54.840 0.163 0.000 0.747 109 L CB -0.680 41.430 42.059 0.086 0.000 0.896 109 L HN 0.366 nan 8.230 nan 0.000 0.432 110 E N -0.513 119.765 120.200 0.129 0.000 2.118 110 E HA -0.243 4.089 4.350 -0.030 0.000 0.195 110 E C 2.271 178.985 176.600 0.189 0.000 0.992 110 E CA 1.554 58.025 56.400 0.118 0.000 0.804 110 E CB -0.285 29.457 29.700 0.070 0.000 0.741 110 E HN 0.538 nan 8.360 nan 0.000 0.458 111 L N 0.404 121.772 121.223 0.240 0.000 2.072 111 L HA -0.114 4.208 4.340 -0.030 0.000 0.205 111 L C 2.625 179.781 176.870 0.477 0.000 1.079 111 L CA 0.789 55.836 54.840 0.344 0.000 0.752 111 L CB -0.474 41.762 42.059 0.295 0.000 0.906 111 L HN 0.140 nan 8.230 nan 0.000 0.436 112 A N 0.265 123.334 122.820 0.415 0.000 1.948 112 A HA -0.203 4.099 4.320 -0.030 0.000 0.220 112 A C 2.211 179.869 177.584 0.125 0.000 1.177 112 A CA 1.617 53.745 52.037 0.151 0.000 0.636 112 A CB -0.685 18.296 19.000 -0.031 0.000 0.815 112 A HN 0.400 nan 8.150 nan 0.000 0.449 113 L N -2.898 118.410 121.223 0.142 0.000 2.179 113 L HA -0.117 4.205 4.340 -0.030 0.000 0.208 113 L C 2.449 179.378 176.870 0.098 0.000 1.096 113 L CA 1.193 56.076 54.840 0.073 0.000 0.779 113 L CB -0.480 41.608 42.059 0.048 0.000 0.922 113 L HN 0.775 nan 8.230 nan 0.000 0.443 114 W N 0.937 122.231 121.300 -0.010 0.000 2.402 114 W HA -0.093 4.548 4.660 -0.032 0.000 0.286 114 W C 1.373 177.866 176.519 -0.043 0.000 1.221 114 W CA -0.192 57.135 57.345 -0.030 0.000 1.257 114 W CB -0.221 29.219 29.460 -0.033 0.000 1.120 114 W HN -0.008 nan 8.180 nan 0.000 0.551 115 C N 2.594 121.807 119.300 -0.144 0.000 2.703 115 C HA -0.064 4.378 4.460 -0.030 0.000 0.411 115 C C 1.696 176.529 174.990 -0.262 0.000 1.290 115 C CA 0.378 59.188 59.018 -0.347 0.000 2.054 115 C CB 0.285 27.979 27.740 -0.075 0.000 2.732 115 C HN 0.361 nan 8.230 nan 0.000 0.650 116 D N 0.077 120.323 120.400 -0.257 0.000 2.162 116 D HA 0.096 4.718 4.640 -0.030 0.000 0.203 116 D C 0.035 176.281 176.300 -0.091 0.000 0.967 116 D CA 1.082 54.988 54.000 -0.157 0.000 0.840 116 D CB 0.067 40.785 40.800 -0.137 0.000 0.972 116 D HN 0.412 nan 8.370 nan 0.000 0.482 117 L N -0.487 120.690 121.223 -0.077 0.000 2.371 117 L HA 0.579 4.901 4.340 -0.030 0.000 0.262 117 L C -0.629 176.215 176.870 -0.044 0.000 1.006 117 L CA -1.024 53.785 54.840 -0.051 0.000 0.818 117 L CB 2.422 44.460 42.059 -0.035 0.000 1.354 117 L HN -0.329 nan 8.230 nan 0.000 0.415 118 R N 0.945 121.422 120.500 -0.039 0.000 2.451 118 R HA 0.594 4.916 4.340 -0.030 0.000 0.307 118 R C -1.396 174.906 176.300 0.005 0.000 0.965 118 R CA -0.537 55.552 56.100 -0.019 0.000 0.865 118 R CB 2.318 32.612 30.300 -0.009 0.000 1.174 118 R HN 0.239 nan 8.270 nan 0.000 0.455 119 V N 2.953 122.871 119.914 0.005 0.000 2.328 119 V HA 0.599 4.701 4.120 -0.030 0.000 0.278 119 V C -0.144 175.960 176.094 0.017 0.000 1.021 119 V CA -0.581 61.727 62.300 0.013 0.000 0.838 119 V CB 1.403 33.230 31.823 0.008 0.000 0.999 119 V HN 0.891 nan 8.190 nan 0.000 0.447 120 A N 4.463 127.310 122.820 0.044 0.000 2.325 120 A HA 0.756 5.058 4.320 -0.030 0.000 0.333 120 A C -0.134 177.452 177.584 0.004 0.000 1.155 120 A CA -0.683 51.377 52.037 0.037 0.000 0.814 120 A CB 0.816 19.919 19.000 0.172 0.000 1.206 120 A HN 0.790 nan 8.150 nan 0.000 0.482 121 E N 0.227 120.406 120.200 -0.035 0.000 2.349 121 E HA 0.122 4.453 4.350 -0.030 0.000 0.262 121 E C 0.375 176.958 176.600 -0.028 0.000 1.088 121 E CA -0.501 55.880 56.400 -0.031 0.000 0.899 121 E CB 0.756 30.430 29.700 -0.044 0.000 1.044 121 E HN 0.716 nan 8.360 nan 0.000 0.420 122 Q N 1.138 120.927 119.800 -0.019 0.000 2.152 122 Q HA -0.190 4.132 4.340 -0.030 0.000 0.206 122 Q C 0.208 176.194 176.000 -0.022 0.000 0.985 122 Q CA 1.782 57.578 55.803 -0.011 0.000 0.863 122 Q CB 0.131 28.864 28.738 -0.009 0.000 0.904 122 Q HN 0.409 nan 8.270 nan 0.000 0.422 123 D N -0.609 119.762 120.400 -0.048 0.000 2.463 123 D HA 0.267 4.889 4.640 -0.030 0.000 0.224 123 D C -0.625 175.596 176.300 -0.131 0.000 1.174 123 D CA 0.286 54.243 54.000 -0.070 0.000 0.829 123 D CB -0.055 40.702 40.800 -0.071 0.000 0.993 123 D HN 0.276 nan 8.370 nan 0.000 0.497 124 A N 0.365 123.102 122.820 -0.138 0.000 2.386 124 A HA 0.414 4.716 4.320 -0.030 0.000 0.248 124 A C 0.195 177.630 177.584 -0.248 0.000 1.082 124 A CA -0.073 51.812 52.037 -0.252 0.000 0.789 124 A CB 0.736 19.553 19.000 -0.305 0.000 1.025 124 A HN 0.031 nan 8.150 nan 0.000 0.490 125 V N 2.087 121.794 119.914 -0.345 0.000 2.531 125 V HA 0.456 4.558 4.120 -0.030 0.000 0.301 125 V C -0.908 175.013 176.094 -0.288 0.000 1.034 125 V CA -0.248 61.955 62.300 -0.162 0.000 0.865 125 V CB 1.179 33.017 31.823 0.025 0.000 0.995 125 V HN 0.719 nan 8.190 nan 0.000 0.424 126 F N 2.155 122.077 119.950 -0.046 0.000 2.425 126 F HA 0.911 5.421 4.527 -0.028 0.000 0.331 126 F C 0.856 176.571 175.800 -0.143 0.000 1.085 126 F CA -0.203 57.736 58.000 -0.102 0.000 1.028 126 F CB 2.187 41.137 39.000 -0.083 0.000 1.177 126 F HN 0.688 nan 8.300 nan 0.000 0.487 127 G N 0.068 108.833 108.800 -0.058 0.000 2.404 127 G HA2 0.369 4.310 3.960 -0.030 0.000 0.298 127 G HA3 0.369 4.310 3.960 -0.030 0.000 0.298 127 G C -1.893 172.934 174.900 -0.121 0.000 1.577 127 G CA -0.881 44.168 45.100 -0.085 0.000 0.847 127 G HN 0.441 nan 8.290 nan 0.000 0.598 128 V N 2.819 122.754 119.914 0.035 0.000 2.052 128 V HA 0.173 4.275 4.120 -0.030 0.000 0.281 128 V C 1.056 177.135 176.094 -0.025 0.000 1.668 128 V CA -0.207 62.079 62.300 -0.023 0.000 1.621 128 V CB -0.970 30.833 31.823 -0.033 0.000 1.488 128 V HN 0.585 nan 8.190 nan 0.000 0.513 129 F N 1.178 120.853 119.950 -0.459 0.000 2.451 129 F HA -0.088 4.420 4.527 -0.032 0.000 0.299 129 F C 2.457 177.355 175.800 -1.503 0.000 1.101 129 F CA 0.585 58.082 58.000 -0.839 0.000 1.436 129 F CB -1.162 37.366 39.000 -0.787 0.000 1.074 129 F HN 0.583 nan 8.300 nan 0.000 0.553 130 C N -0.660 118.102 119.300 -0.898 0.000 2.422 130 C HA -0.071 4.370 4.460 -0.030 0.000 0.286 130 C C 2.748 177.547 174.990 -0.318 0.000 1.412 130 C CA 0.267 58.944 59.018 -0.570 0.000 1.786 130 C CB -1.627 26.041 27.740 -0.121 0.000 1.835 130 C HN 0.343 nan 8.230 nan 0.000 0.533 131 R N 2.260 122.581 120.500 -0.298 0.000 2.083 131 R HA -0.103 4.219 4.340 -0.030 0.000 0.237 131 R C 2.618 178.814 176.300 -0.174 0.000 1.137 131 R CA 2.983 58.975 56.100 -0.180 0.000 0.951 131 R CB -0.846 29.369 30.300 -0.142 0.000 0.851 131 R HN 0.541 nan 8.270 nan 0.000 0.434 132 R N -0.500 119.825 120.500 -0.291 0.000 2.115 132 R HA -0.063 4.259 4.340 -0.030 0.000 0.226 132 R C 2.042 178.370 176.300 0.047 0.000 1.100 132 R CA 1.622 57.628 56.100 -0.156 0.000 0.980 132 R CB -1.533 28.649 30.300 -0.197 0.000 0.875 132 R HN 0.500 nan 8.270 nan 0.000 0.445 133 W N -0.397 120.884 121.300 -0.032 0.000 2.905 133 W HA 0.379 5.023 4.660 -0.027 0.000 0.251 133 W C 1.305 177.802 176.519 -0.038 0.000 1.305 133 W CA 0.124 57.449 57.345 -0.033 0.000 1.465 133 W CB -0.868 28.578 29.460 -0.022 0.000 1.122 133 W HN 0.515 nan 8.180 nan 0.000 0.659 134 G N 1.189 110.066 108.800 0.129 0.000 2.272 134 G HA2 -0.175 3.767 3.960 -0.030 0.000 0.280 134 G HA3 -0.175 3.767 3.960 -0.030 0.000 0.280 134 G C -0.586 174.352 174.900 0.063 0.000 1.067 134 G CA 0.111 45.247 45.100 0.059 0.000 0.902 134 G HN 0.061 nan 8.290 nan 0.000 0.500 135 V N 2.060 122.029 119.914 0.092 0.000 2.487 135 V HA 0.634 4.736 4.120 -0.030 0.000 0.298 135 V C -1.450 174.666 176.094 0.037 0.000 1.028 135 V CA -1.399 60.946 62.300 0.076 0.000 0.860 135 V CB 2.321 34.242 31.823 0.163 0.000 0.991 135 V HN 0.324 nan 8.190 nan 0.000 0.427 136 P HA 0.324 nan 4.420 nan 0.000 0.279 136 P C -0.730 176.571 177.300 0.002 0.000 1.252 136 P CA -0.529 62.570 63.100 -0.001 0.000 0.811 136 P CB 1.156 32.852 31.700 -0.008 0.000 1.035 137 L N 3.284 124.504 121.223 -0.006 0.000 2.485 137 L HA 0.159 4.480 4.340 -0.030 0.000 0.279 137 L C 1.298 178.167 176.870 -0.002 0.000 1.124 137 L CA 0.194 55.032 54.840 -0.004 0.000 0.888 137 L CB -0.557 41.494 42.059 -0.012 0.000 1.217 137 L HN 0.389 nan 8.230 nan 0.000 0.464 138 I N -1.839 118.731 120.570 0.001 0.000 3.813 138 I HA 0.320 4.472 4.170 -0.030 0.000 0.323 138 I C -0.440 175.674 176.117 -0.004 0.000 1.536 138 I CA -0.180 61.118 61.300 -0.003 0.000 1.083 138 I CB 0.471 38.467 38.000 -0.008 0.000 1.265 138 I HN 0.364 nan 8.210 nan 0.000 0.507 139 D N 1.571 121.971 120.400 -0.001 0.000 2.788 139 D HA 0.424 5.046 4.640 -0.030 0.000 0.289 139 D C 1.332 177.638 176.300 0.010 0.000 1.340 139 D CA 0.666 54.662 54.000 -0.007 0.000 0.831 139 D CB 1.099 41.890 40.800 -0.015 0.000 1.103 139 D HN 0.502 nan 8.370 nan 0.000 0.476 140 G N 0.098 108.906 108.800 0.013 0.000 2.175 140 G HA2 -0.311 3.630 3.960 -0.030 0.000 0.244 140 G HA3 -0.311 3.630 3.960 -0.030 0.000 0.244 140 G C 1.402 176.308 174.900 0.009 0.000 0.982 140 G CA 0.078 45.191 45.100 0.021 0.000 0.641 140 G HN 0.485 nan 8.290 nan 0.000 0.527 141 G N 0.592 109.397 108.800 0.008 0.000 2.469 141 G HA2 -0.078 3.864 3.960 -0.030 0.000 0.219 141 G HA3 -0.078 3.864 3.960 -0.030 0.000 0.219 141 G C 1.951 176.832 174.900 -0.032 0.000 1.150 141 G CA 2.691 47.787 45.100 -0.007 0.000 0.763 141 G HN 1.616 nan 8.290 nan 0.000 0.561 142 T N -1.737 112.800 114.554 -0.029 0.000 3.035 142 T HA 0.083 4.415 4.350 -0.030 0.000 0.268 142 T C 2.124 176.797 174.700 -0.045 0.000 1.109 142 T CA 1.285 63.363 62.100 -0.037 0.000 1.119 142 T CB 0.082 68.937 68.868 -0.022 0.000 0.900 142 T HN 0.053 nan 8.240 nan 0.000 0.503 143 V N 1.033 120.918 119.914 -0.048 0.000 2.492 143 V HA 0.146 4.248 4.120 -0.030 0.000 0.241 143 V C 2.930 178.945 176.094 -0.133 0.000 1.041 143 V CA 0.898 63.154 62.300 -0.073 0.000 1.057 143 V CB -0.343 31.453 31.823 -0.045 0.000 0.711 143 V HN 0.350 nan 8.190 nan 0.000 0.468 144 R N -0.304 120.135 120.500 -0.102 0.000 2.075 144 R HA -0.023 4.298 4.340 -0.030 0.000 0.226 144 R C 2.214 178.426 176.300 -0.147 0.000 1.114 144 R CA 1.019 57.040 56.100 -0.132 0.000 0.972 144 R CB -0.533 29.735 30.300 -0.054 0.000 0.869 144 R HN 0.298 nan 8.270 nan 0.000 0.437 145 L N 1.838 122.996 121.223 -0.109 0.000 2.012 145 L HA -0.079 4.243 4.340 -0.030 0.000 0.210 145 L C -0.993 175.796 176.870 -0.134 0.000 1.073 145 L CA 1.986 56.759 54.840 -0.112 0.000 0.748 145 L CB -0.911 41.092 42.059 -0.094 0.000 0.891 145 L HN 0.015 nan 8.230 nan 0.000 0.431 146 P HA -0.093 nan 4.420 nan 0.000 0.219 146 P C 1.409 178.607 177.300 -0.169 0.000 1.150 146 P CA 1.410 64.441 63.100 -0.114 0.000 0.814 146 P CB -0.022 31.653 31.700 -0.042 0.000 0.787 147 R N -1.161 119.143 120.500 -0.327 0.000 2.090 147 R HA -0.021 4.301 4.340 -0.030 0.000 0.228 147 R C 1.977 178.095 176.300 -0.303 0.000 1.110 147 R CA 0.901 56.630 56.100 -0.619 0.000 0.973 147 R CB -0.985 28.631 30.300 -1.139 0.000 0.869 147 R HN 0.155 nan 8.270 nan 0.000 0.440 148 L N 0.434 121.538 121.223 -0.198 0.000 2.027 148 L HA -0.071 4.250 4.340 -0.030 0.000 0.206 148 L C 2.025 178.862 176.870 -0.056 0.000 1.074 148 L CA 1.686 56.469 54.840 -0.095 0.000 0.745 148 L CB -0.102 41.892 42.059 -0.109 0.000 0.898 148 L HN 0.255 nan 8.230 nan 0.000 0.433 149 I N -4.480 116.046 120.570 -0.073 0.000 4.147 149 I HA 0.607 4.759 4.170 -0.030 0.000 0.329 149 I C 0.648 176.748 176.117 -0.028 0.000 1.424 149 I CA -0.046 61.220 61.300 -0.056 0.000 1.127 149 I CB 0.126 38.071 38.000 -0.091 0.000 1.128 149 I HN 0.135 nan 8.210 nan 0.000 0.417 150 G N 1.729 110.521 108.800 -0.013 0.000 2.712 150 G HA2 -0.298 3.644 3.960 -0.030 0.000 0.686 150 G HA3 -0.298 3.644 3.960 -0.030 0.000 0.686 150 G C 0.008 174.923 174.900 0.026 0.000 1.321 150 G CA 0.324 45.443 45.100 0.031 0.000 0.813 150 G HN 0.588 nan 8.290 nan 0.000 0.599 151 H N 0.380 119.436 119.070 -0.023 0.000 2.395 151 H HA 0.075 4.635 4.556 0.006 0.000 0.299 151 H C 2.815 178.129 175.328 -0.023 0.000 1.070 151 H CA 2.860 58.891 56.048 -0.028 0.000 1.356 151 H CB 0.133 29.886 29.762 -0.015 0.000 1.401 151 H HN 0.668 nan 8.280 nan 0.000 0.524 152 S N -0.132 115.594 115.700 0.044 0.000 2.345 152 S HA -0.135 4.316 4.470 -0.030 0.000 0.220 152 S C 2.165 176.728 174.600 -0.063 0.000 1.031 152 S CA 1.368 59.571 58.200 0.005 0.000 0.996 152 S CB -0.078 63.146 63.200 0.039 0.000 0.882 152 S HN 0.493 nan 8.310 nan 0.000 0.445 153 R N 0.662 121.129 120.500 -0.055 0.000 2.115 153 R HA 0.126 4.448 4.340 -0.030 0.000 0.230 153 R C 2.614 178.854 176.300 -0.099 0.000 1.111 153 R CA 1.059 57.120 56.100 -0.066 0.000 0.976 153 R CB -0.519 29.750 30.300 -0.053 0.000 0.870 153 R HN 0.494 nan 8.270 nan 0.000 0.445 154 A N 1.015 123.754 122.820 -0.135 0.000 1.883 154 A HA -0.230 4.072 4.320 -0.030 0.000 0.217 154 A C 2.101 179.570 177.584 -0.191 0.000 1.186 154 A CA 1.545 53.483 52.037 -0.165 0.000 0.624 154 A CB -0.407 18.477 19.000 -0.194 0.000 0.822 154 A HN 0.194 nan 8.150 nan 0.000 0.444 155 M N 0.165 119.594 119.600 -0.285 0.000 2.117 155 M HA -0.116 4.346 4.480 -0.030 0.000 0.262 155 M C 1.611 177.836 176.300 -0.126 0.000 1.065 155 M CA 2.179 57.329 55.300 -0.249 0.000 1.114 155 M CB -0.697 31.709 32.600 -0.323 0.000 1.361 155 M HN 0.506 nan 8.290 nan 0.000 0.408 156 D N -0.222 120.120 120.400 -0.098 0.000 2.127 156 D HA -0.236 4.386 4.640 -0.030 0.000 0.190 156 D C 1.889 178.159 176.300 -0.050 0.000 1.000 156 D CA 2.156 56.121 54.000 -0.058 0.000 0.839 156 D CB -0.247 40.526 40.800 -0.044 0.000 0.955 156 D HN 0.468 nan 8.370 nan 0.000 0.446 157 M N -0.489 119.077 119.600 -0.055 0.000 2.159 157 M HA -0.086 4.375 4.480 -0.030 0.000 0.263 157 M C 2.486 178.762 176.300 -0.040 0.000 1.063 157 M CA 0.914 56.193 55.300 -0.035 0.000 1.110 157 M CB -0.117 32.461 32.600 -0.036 0.000 1.374 157 M HN 0.089 nan 8.290 nan 0.000 0.411 158 I N 0.030 120.561 120.570 -0.065 0.000 2.233 158 I HA -0.271 3.880 4.170 -0.030 0.000 0.243 158 I C 2.233 178.316 176.117 -0.056 0.000 1.093 158 I CA 1.117 62.379 61.300 -0.063 0.000 1.380 158 I CB -0.214 37.738 38.000 -0.080 0.000 1.067 158 I HN 0.252 nan 8.210 nan 0.000 0.413 159 L N 0.063 121.253 121.223 -0.056 0.000 2.005 159 L HA -0.185 4.137 4.340 -0.030 0.000 0.207 159 L C 2.809 179.653 176.870 -0.044 0.000 1.072 159 L CA 2.103 56.916 54.840 -0.046 0.000 0.744 159 L CB -0.981 41.053 42.059 -0.040 0.000 0.895 159 L HN 0.402 nan 8.230 nan 0.000 0.433 160 T N -3.501 111.029 114.554 -0.039 0.000 2.985 160 T HA 0.046 4.378 4.350 -0.030 0.000 0.266 160 T C 1.567 176.238 174.700 -0.047 0.000 1.076 160 T CA 0.635 62.712 62.100 -0.038 0.000 1.135 160 T CB -0.113 68.740 68.868 -0.025 0.000 0.890 160 T HN 0.501 nan 8.240 nan 0.000 0.480 161 G N 2.810 111.589 108.800 -0.035 0.000 2.168 161 G HA2 -0.356 3.586 3.960 -0.030 0.000 0.257 161 G HA3 -0.356 3.586 3.960 -0.030 0.000 0.257 161 G C 0.190 175.110 174.900 0.033 0.000 0.997 161 G CA 0.384 45.469 45.100 -0.024 0.000 0.708 161 G HN 1.093 nan 8.290 nan 0.000 0.520 162 R N -0.285 120.240 120.500 0.041 0.000 2.679 162 R HA 0.683 5.005 4.340 -0.030 0.000 0.269 162 R C 0.594 177.032 176.300 0.231 0.000 1.076 162 R CA -0.064 56.078 56.100 0.072 0.000 1.160 162 R CB 0.651 30.973 30.300 0.037 0.000 1.054 162 R HN 0.848 nan 8.270 nan 0.000 0.507 163 A N 1.923 124.909 122.820 0.276 0.000 2.440 163 A HA 0.366 4.668 4.320 -0.030 0.000 0.251 163 A C -0.332 177.377 177.584 0.207 0.000 1.089 163 A CA -0.641 51.612 52.037 0.361 0.000 0.779 163 A CB 0.695 19.919 19.000 0.374 0.000 1.022 163 A HN 0.477 nan 8.150 nan 0.000 0.492 164 V N 4.377 124.412 119.914 0.203 0.000 2.376 164 V HA 0.213 4.315 4.120 -0.030 0.000 0.287 164 V C 0.166 176.380 176.094 0.201 0.000 1.015 164 V CA -0.400 61.996 62.300 0.159 0.000 0.834 164 V CB 0.883 32.776 31.823 0.116 0.000 1.001 164 V HN 1.081 nan 8.190 nan 0.000 0.428 165 Q N 2.072 121.956 119.800 0.140 0.000 2.471 165 Q HA 0.487 4.808 4.340 -0.030 0.000 0.223 165 Q C 1.486 177.571 176.000 0.141 0.000 1.045 165 Q CA 0.398 56.272 55.803 0.117 0.000 0.956 165 Q CB 1.001 29.783 28.738 0.073 0.000 1.249 165 Q HN 0.847 nan 8.270 nan 0.000 0.549 166 A N 1.163 124.053 122.820 0.117 0.000 1.930 166 A HA -0.218 4.084 4.320 -0.030 0.000 0.217 166 A C 1.459 179.092 177.584 0.081 0.000 1.175 166 A CA 1.880 54.003 52.037 0.143 0.000 0.627 166 A CB -0.632 18.423 19.000 0.091 0.000 0.815 166 A HN 0.928 nan 8.150 nan 0.000 0.443 167 D N 0.127 120.557 120.400 0.050 0.000 2.097 167 D HA -0.252 4.369 4.640 -0.030 0.000 0.195 167 D C 1.733 178.044 176.300 0.018 0.000 0.989 167 D CA 1.607 55.624 54.000 0.028 0.000 0.827 167 D CB -0.900 39.913 40.800 0.021 0.000 0.966 167 D HN 0.649 nan 8.370 nan 0.000 0.456 168 E N 0.757 120.972 120.200 0.024 0.000 2.110 168 E HA -0.150 4.182 4.350 -0.030 0.000 0.193 168 E C 2.106 178.694 176.600 -0.020 0.000 0.988 168 E CA 1.120 57.524 56.400 0.007 0.000 0.804 168 E CB -0.201 29.510 29.700 0.018 0.000 0.745 168 E HN 0.309 nan 8.360 nan 0.000 0.458 169 A N 1.065 123.874 122.820 -0.019 0.000 1.933 169 A HA -0.170 4.132 4.320 -0.030 0.000 0.218 169 A C 2.128 179.640 177.584 -0.121 0.000 1.175 169 A CA 1.297 53.259 52.037 -0.124 0.000 0.628 169 A CB -0.620 18.266 19.000 -0.190 0.000 0.814 169 A HN 0.393 nan 8.150 nan 0.000 0.444 170 L N -0.277 120.915 121.223 -0.051 0.000 2.017 170 L HA -0.037 4.285 4.340 -0.030 0.000 0.208 170 L C 2.690 179.535 176.870 -0.042 0.000 1.073 170 L CA 2.188 57.002 54.840 -0.043 0.000 0.745 170 L CB -0.750 41.302 42.059 -0.013 0.000 0.894 170 L HN 0.328 nan 8.230 nan 0.000 0.432 171 A N 0.029 122.830 122.820 -0.031 0.000 1.978 171 A HA -0.171 4.131 4.320 -0.030 0.000 0.220 171 A C 2.148 179.711 177.584 -0.035 0.000 1.170 171 A CA 1.976 53.998 52.037 -0.025 0.000 0.636 171 A CB -1.069 17.922 19.000 -0.015 0.000 0.810 171 A HN 0.693 nan 8.150 nan 0.000 0.448 172 I N -5.132 115.406 120.570 -0.053 0.000 3.883 172 I HA 0.467 4.619 4.170 -0.030 0.000 0.326 172 I C 1.159 177.231 176.117 -0.074 0.000 1.283 172 I CA 0.777 62.041 61.300 -0.060 0.000 1.161 172 I CB 0.054 38.014 38.000 -0.066 0.000 1.012 172 I HN 0.371 nan 8.210 nan 0.000 0.421 173 G N 1.946 110.696 108.800 -0.083 0.000 2.175 173 G HA2 -0.301 3.641 3.960 -0.030 0.000 0.244 173 G HA3 -0.301 3.641 3.960 -0.030 0.000 0.244 173 G C 0.551 175.368 174.900 -0.138 0.000 0.982 173 G CA 0.424 45.473 45.100 -0.085 0.000 0.641 173 G HN 0.422 nan 8.290 nan 0.000 0.527 174 L N 0.926 122.021 121.223 -0.212 0.000 2.095 174 L HA 0.736 5.058 4.340 -0.030 0.000 0.204 174 L C 1.774 178.396 176.870 -0.412 0.000 1.080 174 L CA 2.304 56.931 54.840 -0.355 0.000 0.759 174 L CB -0.505 41.245 42.059 -0.514 0.000 0.914 174 L HN 0.897 nan 8.230 nan 0.000 0.439 175 A N -0.468 122.155 122.820 -0.328 0.000 2.301 175 A HA 0.390 4.692 4.320 -0.030 0.000 0.312 175 A C 0.499 178.029 177.584 -0.090 0.000 1.182 175 A CA -0.246 51.689 52.037 -0.169 0.000 0.826 175 A CB 0.197 19.173 19.000 -0.040 0.000 1.134 175 A HN 0.488 nan 8.150 nan 0.000 0.501 176 N N 0.461 119.128 118.700 -0.056 0.000 2.395 176 N HA 0.060 4.782 4.740 -0.030 0.000 0.175 176 N C 0.077 175.576 175.510 -0.019 0.000 1.029 176 N CA 0.679 53.707 53.050 -0.037 0.000 0.897 176 N CB 0.220 38.688 38.487 -0.033 0.000 0.991 176 N HN 0.483 nan 8.380 nan 0.000 0.441 177 R N 0.209 120.705 120.500 -0.007 0.000 2.668 177 R HA 0.469 4.791 4.340 -0.030 0.000 0.272 177 R C -1.581 174.727 176.300 0.014 0.000 1.019 177 R CA -0.637 55.464 56.100 0.002 0.000 0.894 177 R CB 1.829 32.131 30.300 0.003 0.000 1.228 177 R HN -0.227 nan 8.270 nan 0.000 0.460 178 V N 2.499 122.421 119.914 0.013 0.000 2.540 178 V HA 0.600 4.702 4.120 -0.030 0.000 0.302 178 V C -0.088 176.012 176.094 0.010 0.000 1.035 178 V CA -0.746 61.565 62.300 0.018 0.000 0.873 178 V CB 2.050 33.886 31.823 0.021 0.000 0.992 178 V HN 0.608 nan 8.190 nan 0.000 0.428 179 V N 3.191 123.110 119.914 0.007 0.000 3.102 179 V HA 0.784 4.885 4.120 -0.030 0.000 0.312 179 V C -2.874 173.220 176.094 -0.001 0.000 1.135 179 V CA -3.012 59.290 62.300 0.003 0.000 1.022 179 V CB 1.990 33.816 31.823 0.004 0.000 1.056 179 V HN 0.620 nan 8.190 nan 0.000 0.436 180 P HA 0.118 nan 4.420 nan 0.000 0.267 180 P C -0.522 176.773 177.300 -0.008 0.000 1.201 180 P CA 0.085 63.182 63.100 -0.004 0.000 0.775 180 P CB 0.153 31.851 31.700 -0.002 0.000 0.854 181 N N 1.210 119.903 118.700 -0.013 0.000 2.412 181 N HA 0.128 4.850 4.740 -0.030 0.000 0.254 181 N C 1.667 177.170 175.510 -0.011 0.000 1.232 181 N CA 1.668 54.707 53.050 -0.018 0.000 0.880 181 N CB -0.305 38.168 38.487 -0.022 0.000 1.076 181 N HN 0.752 nan 8.380 nan 0.000 0.458 182 G N 1.313 110.106 108.800 -0.011 0.000 2.234 182 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.260 182 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.260 182 G C 0.751 175.652 174.900 0.002 0.000 0.987 182 G CA 0.126 45.224 45.100 -0.003 0.000 0.625 182 G HN 0.589 nan 8.290 nan 0.000 0.532 183 Q N -0.140 119.660 119.800 0.001 0.000 2.392 183 Q HA 0.431 4.752 4.340 -0.030 0.000 0.203 183 Q C 2.771 178.776 176.000 0.008 0.000 0.917 183 Q CA 0.963 56.768 55.803 0.004 0.000 0.939 183 Q CB 0.167 28.907 28.738 0.003 0.000 1.063 183 Q HN 0.766 nan 8.270 nan 0.000 0.516 184 A N 1.874 124.700 122.820 0.009 0.000 1.883 184 A HA -0.236 4.066 4.320 -0.030 0.000 0.217 184 A C 2.190 179.790 177.584 0.026 0.000 1.186 184 A CA 1.633 53.678 52.037 0.014 0.000 0.624 184 A CB -0.516 18.490 19.000 0.010 0.000 0.822 184 A HN 0.249 nan 8.150 nan 0.000 0.444 185 R N -1.099 119.421 120.500 0.034 0.000 2.083 185 R HA -0.211 4.110 4.340 -0.030 0.000 0.237 185 R C 2.662 178.978 176.300 0.026 0.000 1.137 185 R CA 2.293 58.416 56.100 0.038 0.000 0.951 185 R CB -0.509 29.813 30.300 0.037 0.000 0.851 185 R HN 0.615 nan 8.270 nan 0.000 0.434 186 Q N -0.030 119.782 119.800 0.019 0.000 2.079 186 Q HA -0.010 4.312 4.340 -0.030 0.000 0.200 186 Q C 2.126 178.134 176.000 0.014 0.000 0.974 186 Q CA 1.605 57.417 55.803 0.015 0.000 0.840 186 Q CB -0.808 27.937 28.738 0.011 0.000 0.898 186 Q HN 0.652 nan 8.270 nan 0.000 0.430 187 A N 0.987 123.815 122.820 0.013 0.000 1.902 187 A HA 0.193 4.495 4.320 -0.030 0.000 0.217 187 A C 2.743 180.336 177.584 0.014 0.000 1.181 187 A CA 2.398 54.442 52.037 0.012 0.000 0.623 187 A CB -0.912 18.094 19.000 0.010 0.000 0.818 187 A HN 1.155 nan 8.150 nan 0.000 0.443 188 A N -0.309 122.523 122.820 0.019 0.000 1.902 188 A HA -0.167 4.135 4.320 -0.030 0.000 0.217 188 A C 1.905 179.501 177.584 0.021 0.000 1.181 188 A CA 1.676 53.726 52.037 0.022 0.000 0.623 188 A CB -0.526 18.494 19.000 0.034 0.000 0.818 188 A HN 0.633 nan 8.150 nan 0.000 0.443 189 E N -0.785 119.428 120.200 0.021 0.000 2.150 189 E HA -0.190 4.142 4.350 -0.030 0.000 0.193 189 E C 2.005 178.616 176.600 0.018 0.000 0.985 189 E CA 1.164 57.575 56.400 0.019 0.000 0.814 189 E CB -0.047 29.663 29.700 0.017 0.000 0.752 189 E HN 0.819 nan 8.360 nan 0.000 0.466 190 E N 0.449 120.659 120.200 0.015 0.000 2.046 190 E HA -0.173 4.159 4.350 -0.030 0.000 0.190 190 E C 2.059 178.667 176.600 0.014 0.000 0.982 190 E CA 0.376 56.784 56.400 0.013 0.000 0.800 190 E CB 0.060 29.767 29.700 0.011 0.000 0.756 190 E HN 0.080 nan 8.360 nan 0.000 0.449 191 L N 1.195 122.425 121.223 0.013 0.000 2.013 191 L HA -0.172 4.150 4.340 -0.030 0.000 0.212 191 L C 2.251 179.131 176.870 0.016 0.000 1.073 191 L CA 2.364 57.212 54.840 0.012 0.000 0.753 191 L CB -1.003 41.061 42.059 0.009 0.000 0.890 191 L HN 0.198 nan 8.230 nan 0.000 0.432 192 A N -0.672 122.160 122.820 0.020 0.000 1.908 192 A HA -0.147 4.155 4.320 -0.030 0.000 0.218 192 A C 2.446 180.049 177.584 0.033 0.000 1.181 192 A CA 2.078 54.132 52.037 0.029 0.000 0.627 192 A CB -1.194 17.825 19.000 0.031 0.000 0.818 192 A HN 0.594 nan 8.150 nan 0.000 0.445 193 A N -0.930 121.906 122.820 0.027 0.000 1.933 193 A HA -0.189 4.112 4.320 -0.030 0.000 0.218 193 A C 2.109 179.705 177.584 0.021 0.000 1.175 193 A CA 1.631 53.683 52.037 0.025 0.000 0.628 193 A CB -0.511 18.502 19.000 0.021 0.000 0.814 193 A HN 0.667 nan 8.150 nan 0.000 0.444 194 Q N -0.400 119.410 119.800 0.017 0.000 2.084 194 Q HA -0.078 4.244 4.340 -0.030 0.000 0.202 194 Q C 2.062 178.071 176.000 0.014 0.000 0.978 194 Q CA 1.428 57.239 55.803 0.013 0.000 0.844 194 Q CB -0.315 28.429 28.738 0.010 0.000 0.898 194 Q HN 0.682 nan 8.270 nan 0.000 0.426 195 L N 0.023 121.257 121.223 0.018 0.000 2.046 195 L HA -0.153 4.169 4.340 -0.030 0.000 0.208 195 L C 2.456 179.340 176.870 0.024 0.000 1.077 195 L CA 0.907 55.759 54.840 0.019 0.000 0.747 195 L CB -0.646 41.427 42.059 0.023 0.000 0.896 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 A N 0.011 122.850 122.820 0.031 0.000 2.070 196 A HA -0.074 4.227 4.320 -0.030 0.000 0.220 196 A C 2.325 179.922 177.584 0.022 0.000 1.159 196 A CA 1.535 53.592 52.037 0.034 0.000 0.656 196 A CB -0.469 18.557 19.000 0.044 0.000 0.800 196 A HN 0.415 nan 8.150 nan 0.000 0.453 197 A N -1.044 121.786 122.820 0.017 0.000 2.218 197 A HA 0.486 4.788 4.320 -0.030 0.000 0.209 197 A C 0.844 178.432 177.584 0.007 0.000 1.168 197 A CA -0.074 51.970 52.037 0.011 0.000 0.804 197 A CB -0.215 18.791 19.000 0.010 0.000 0.834 197 A HN 0.424 nan 8.150 nan 0.000 0.482 198 L N -0.293 120.935 121.223 0.007 0.000 2.431 198 L HA 0.357 4.679 4.340 -0.030 0.000 0.260 198 L C -2.376 174.494 176.870 0.000 0.000 1.098 198 L CA -2.470 52.372 54.840 0.003 0.000 0.800 198 L CB 0.394 42.455 42.059 0.003 0.000 1.210 198 L HN -0.087 nan 8.230 nan 0.000 0.465 199 P HA 0.000 nan 4.420 nan 0.000 0.261 199 P C -0.286 177.009 177.300 -0.008 0.000 1.203 199 P CA 0.030 63.126 63.100 -0.007 0.000 0.767 199 P CB 0.550 32.244 31.700 -0.010 0.000 0.785 200 Q N 2.522 122.317 119.800 -0.009 0.000 2.061 200 Q HA -0.142 4.180 4.340 -0.030 0.000 0.195 200 Q C 1.864 177.855 176.000 -0.016 0.000 0.967 200 Q CA 1.401 57.198 55.803 -0.009 0.000 0.829 200 Q CB -0.516 28.216 28.738 -0.009 0.000 0.900 200 Q HN 0.441 nan 8.270 nan 0.000 0.450 201 Q N 0.543 120.331 119.800 -0.020 0.000 2.112 201 Q HA -0.159 4.162 4.340 -0.030 0.000 0.206 201 Q C 2.177 178.160 176.000 -0.027 0.000 0.987 201 Q CA 1.893 57.680 55.803 -0.026 0.000 0.858 201 Q CB -0.854 27.867 28.738 -0.029 0.000 0.905 201 Q HN 0.406 nan 8.270 nan 0.000 0.420 202 C N -0.628 118.657 119.300 -0.026 0.000 2.453 202 C HA -0.048 4.394 4.460 -0.030 0.000 0.277 202 C C 2.639 177.616 174.990 -0.022 0.000 1.262 202 C CA 0.910 59.912 59.018 -0.027 0.000 1.718 202 C CB -1.377 26.348 27.740 -0.025 0.000 2.031 202 C HN 0.764 nan 8.230 nan 0.000 0.480 203 L N 0.839 122.053 121.223 -0.015 0.000 2.013 203 L HA -0.209 4.112 4.340 -0.030 0.000 0.212 203 L C 2.862 179.726 176.870 -0.011 0.000 1.073 203 L CA 1.943 56.777 54.840 -0.010 0.000 0.753 203 L CB -0.540 41.516 42.059 -0.004 0.000 0.890 203 L HN 0.362 nan 8.230 nan 0.000 0.432 204 R N -1.115 119.377 120.500 -0.013 0.000 2.092 204 R HA -0.123 4.199 4.340 -0.030 0.000 0.231 204 R C 2.551 178.841 176.300 -0.015 0.000 1.119 204 R CA 1.358 57.450 56.100 -0.013 0.000 0.970 204 R CB -0.409 29.880 30.300 -0.018 0.000 0.864 204 R HN 0.369 nan 8.270 nan 0.000 0.440 205 S N 0.558 116.246 115.700 -0.021 0.000 2.371 205 S HA -0.113 4.338 4.470 -0.030 0.000 0.224 205 S C 1.239 175.826 174.600 -0.022 0.000 1.029 205 S CA 1.224 59.409 58.200 -0.025 0.000 0.978 205 S CB -0.116 63.062 63.200 -0.037 0.000 0.833 205 S HN 0.197 nan 8.310 nan 0.000 0.466 206 D N 1.137 121.524 120.400 -0.022 0.000 2.117 206 D HA -0.112 4.509 4.640 -0.030 0.000 0.197 206 D C 2.078 178.370 176.300 -0.013 0.000 0.987 206 D CA 0.896 54.885 54.000 -0.019 0.000 0.829 206 D CB -0.389 40.400 40.800 -0.018 0.000 0.961 206 D HN 0.423 nan 8.370 nan 0.000 0.460 207 R N 0.506 121.001 120.500 -0.010 0.000 2.080 207 R HA -0.108 4.214 4.340 -0.030 0.000 0.236 207 R C 2.403 178.705 176.300 0.003 0.000 1.137 207 R CA 1.049 57.146 56.100 -0.005 0.000 0.943 207 R CB -0.515 29.780 30.300 -0.008 0.000 0.846 207 R HN 0.165 nan 8.270 nan 0.000 0.431 208 L N 0.422 121.646 121.223 0.002 0.000 2.131 208 L HA -0.147 4.175 4.340 -0.030 0.000 0.210 208 L C 2.743 179.622 176.870 0.016 0.000 1.092 208 L CA 1.432 56.279 54.840 0.012 0.000 0.759 208 L CB -0.353 41.711 42.059 0.008 0.000 0.903 208 L HN 0.317 nan 8.230 nan 0.000 0.435 209 S N -0.457 115.244 115.700 0.001 0.000 2.368 209 S HA -0.150 4.302 4.470 -0.030 0.000 0.224 209 S C 2.127 176.716 174.600 -0.019 0.000 1.029 209 S CA 1.153 59.349 58.200 -0.006 0.000 0.988 209 S CB -0.069 63.122 63.200 -0.015 0.000 0.838 209 S HN 0.443 nan 8.310 nan 0.000 0.462 210 A N 1.082 123.892 122.820 -0.018 0.000 1.969 210 A HA 0.106 4.408 4.320 -0.030 0.000 0.218 210 A C 2.155 179.760 177.584 0.035 0.000 1.169 210 A CA 1.115 53.133 52.037 -0.032 0.000 0.635 210 A CB -0.597 18.398 19.000 -0.009 0.000 0.810 210 A HN 0.573 nan 8.150 nan 0.000 0.445 211 L N -1.089 120.186 121.223 0.088 0.000 2.044 211 L HA -0.177 4.145 4.340 -0.030 0.000 0.205 211 L C 2.706 179.702 176.870 0.210 0.000 1.075 211 L CA 1.315 56.265 54.840 0.182 0.000 0.747 211 L CB -0.402 41.720 42.059 0.106 0.000 0.903 211 L HN 0.444 nan 8.230 nan 0.000 0.435 212 Q N -0.313 119.551 119.800 0.105 0.000 2.424 212 Q HA -0.146 4.176 4.340 -0.030 0.000 0.204 212 Q C 2.048 178.085 176.000 0.063 0.000 0.933 212 Q CA 0.560 56.421 55.803 0.097 0.000 0.929 212 Q CB 0.200 28.976 28.738 0.063 0.000 1.037 212 Q HN 0.567 nan 8.270 nan 0.000 0.511 213 Q N -0.097 119.691 119.800 -0.020 0.000 2.226 213 Q HA -0.163 4.159 4.340 -0.030 0.000 0.204 213 Q C -0.078 175.855 176.000 -0.110 0.000 0.975 213 Q CA 0.662 56.399 55.803 -0.110 0.000 0.866 213 Q CB -0.852 27.754 28.738 -0.220 0.000 0.915 213 Q HN 0.230 nan 8.270 nan 0.000 0.440 214 W N 1.434 122.741 121.300 0.011 0.000 2.443 214 W HA 0.284 4.921 4.660 -0.039 0.000 0.335 214 W C 1.390 177.917 176.519 0.014 0.000 1.382 214 W CA 1.648 59.000 57.345 0.012 0.000 1.305 214 W CB 0.310 29.779 29.460 0.014 0.000 1.283 214 W HN 0.545 nan 8.180 nan 0.000 0.567 215 G N 2.167 111.131 108.800 0.274 0.000 2.217 215 G HA2 -0.312 3.630 3.960 -0.030 0.000 0.246 215 G HA3 -0.312 3.630 3.960 -0.030 0.000 0.246 215 G C 0.009 174.959 174.900 0.084 0.000 0.990 215 G CA -0.201 45.001 45.100 0.169 0.000 0.627 215 G HN 0.418 nan 8.290 nan 0.000 0.522 216 L N 1.970 123.222 121.223 0.048 0.000 2.326 216 L HA 0.428 4.750 4.340 -0.030 0.000 0.278 216 L C -1.558 175.310 176.870 -0.005 0.000 1.092 216 L CA -1.970 52.881 54.840 0.017 0.000 0.810 216 L CB 0.747 42.808 42.059 0.003 0.000 1.153 216 L HN -0.065 nan 8.230 nan 0.000 0.439 217 P HA -0.023 nan 4.420 nan 0.000 0.267 217 P C 0.507 177.793 177.300 -0.023 0.000 1.200 217 P CA -0.109 62.985 63.100 -0.010 0.000 0.772 217 P CB 0.648 32.346 31.700 -0.004 0.000 0.855 218 E N 1.256 121.437 120.200 -0.031 0.000 2.118 218 E HA -0.221 4.110 4.350 -0.030 0.000 0.195 218 E C 1.603 178.184 176.600 -0.032 0.000 0.992 218 E CA 1.783 58.159 56.400 -0.040 0.000 0.804 218 E CB -0.061 29.615 29.700 -0.040 0.000 0.741 218 E HN 0.548 nan 8.360 nan 0.000 0.458 219 S N 0.121 115.807 115.700 -0.025 0.000 2.383 219 S HA -0.062 4.390 4.470 -0.030 0.000 0.227 219 S C 2.179 176.769 174.600 -0.016 0.000 1.026 219 S CA 0.841 59.027 58.200 -0.024 0.000 0.981 219 S CB -0.160 63.025 63.200 -0.024 0.000 0.818 219 S HN 0.357 nan 8.310 nan 0.000 0.472 220 A N 2.137 124.951 122.820 -0.010 0.000 1.897 220 A HA 0.415 4.717 4.320 -0.030 0.000 0.215 220 A C 2.532 180.117 177.584 0.002 0.000 1.181 220 A CA 1.502 53.539 52.037 -0.000 0.000 0.620 220 A CB -1.441 17.561 19.000 0.004 0.000 0.821 220 A HN 0.817 nan 8.150 nan 0.000 0.443 221 A N -0.102 122.711 122.820 -0.011 0.000 1.908 221 A HA -0.072 4.230 4.320 -0.030 0.000 0.218 221 A C 2.150 179.731 177.584 -0.006 0.000 1.181 221 A CA 1.526 53.551 52.037 -0.020 0.000 0.627 221 A CB -0.631 18.335 19.000 -0.056 0.000 0.818 221 A HN 0.472 nan 8.150 nan 0.000 0.445 222 L N -0.431 120.789 121.223 -0.005 0.000 2.083 222 L HA -0.208 4.113 4.340 -0.030 0.000 0.209 222 L C 2.111 179.019 176.870 0.063 0.000 1.083 222 L CA 1.425 56.275 54.840 0.018 0.000 0.752 222 L CB -0.674 41.381 42.059 -0.006 0.000 0.899 222 L HN 0.325 nan 8.230 nan 0.000 0.433 223 D N -0.002 120.425 120.400 0.045 0.000 2.097 223 D HA -0.202 4.420 4.640 -0.030 0.000 0.195 223 D C 2.086 178.455 176.300 0.114 0.000 0.989 223 D CA 1.128 55.175 54.000 0.079 0.000 0.827 223 D CB -0.257 40.569 40.800 0.042 0.000 0.966 223 D HN 0.129 nan 8.370 nan 0.000 0.456 224 L N 1.144 122.407 121.223 0.065 0.000 2.083 224 L HA -0.129 4.192 4.340 -0.030 0.000 0.209 224 L C 2.106 179.005 176.870 0.048 0.000 1.083 224 L CA 1.700 56.570 54.840 0.050 0.000 0.752 224 L CB -0.424 41.652 42.059 0.029 0.000 0.899 224 L HN 0.011 nan 8.230 nan 0.000 0.433 225 E N -1.439 118.794 120.200 0.054 0.000 2.106 225 E HA -0.275 4.056 4.350 -0.030 0.000 0.192 225 E C 2.175 178.813 176.600 0.063 0.000 0.984 225 E CA 0.966 57.391 56.400 0.042 0.000 0.806 225 E CB -0.299 29.423 29.700 0.036 0.000 0.750 225 E HN 0.479 nan 8.360 nan 0.000 0.458 226 F N 1.493 121.433 119.950 -0.017 0.000 2.161 226 F HA -0.143 4.365 4.527 -0.031 0.000 0.300 226 F C 2.072 177.865 175.800 -0.011 0.000 1.089 226 F CA 1.398 59.389 58.000 -0.014 0.000 1.282 226 F CB -0.539 38.453 39.000 -0.013 0.000 1.010 226 F HN 0.085 nan 8.300 nan 0.000 0.485 227 A N -0.641 122.135 122.820 -0.074 0.000 2.032 227 A HA -0.227 4.075 4.320 -0.030 0.000 0.221 227 A C 2.383 179.858 177.584 -0.181 0.000 1.165 227 A CA 1.921 53.883 52.037 -0.125 0.000 0.645 227 A CB -1.269 17.720 19.000 -0.018 0.000 0.807 227 A HN 0.429 nan 8.150 nan 0.000 0.453 228 S N -0.678 114.925 115.700 -0.162 0.000 2.392 228 S HA -0.229 4.223 4.470 -0.030 0.000 0.232 228 S C 1.784 176.270 174.600 -0.189 0.000 1.041 228 S CA 1.675 59.789 58.200 -0.142 0.000 1.026 228 S CB -0.433 62.704 63.200 -0.104 0.000 0.845 228 S HN 0.607 nan 8.310 nan 0.000 0.465 229 I N 1.302 121.679 120.570 -0.323 0.000 2.315 229 I HA -0.128 4.024 4.170 -0.030 0.000 0.248 229 I C 2.176 178.161 176.117 -0.221 0.000 1.117 229 I CA 1.141 62.262 61.300 -0.298 0.000 1.404 229 I CB -0.413 37.333 38.000 -0.422 0.000 1.071 229 I HN 0.096 nan 8.210 nan 0.000 0.419 230 S N 0.657 116.214 115.700 -0.238 0.000 2.356 230 S HA -0.179 4.273 4.470 -0.030 0.000 0.223 230 S C 2.035 176.579 174.600 -0.093 0.000 1.032 230 S CA 1.373 59.493 58.200 -0.134 0.000 1.005 230 S CB -0.367 62.770 63.200 -0.105 0.000 0.867 230 S HN 0.455 nan 8.310 nan 0.000 0.449 231 R N 0.553 120.997 120.500 -0.093 0.000 2.073 231 R HA -0.051 4.271 4.340 -0.030 0.000 0.234 231 R C 2.240 178.505 176.300 -0.058 0.000 1.134 231 R CA 1.361 57.422 56.100 -0.064 0.000 0.952 231 R CB -0.820 29.446 30.300 -0.057 0.000 0.850 231 R HN 0.252 nan 8.270 nan 0.000 0.433 232 V N 1.259 121.132 119.914 -0.069 0.000 2.343 232 V HA -0.239 3.863 4.120 -0.030 0.000 0.247 232 V C 2.509 178.573 176.094 -0.050 0.000 1.051 232 V CA 1.978 64.244 62.300 -0.057 0.000 1.036 232 V CB -0.721 31.064 31.823 -0.062 0.000 0.654 232 V HN 0.424 nan 8.190 nan 0.000 0.451 233 A N -0.007 122.778 122.820 -0.059 0.000 1.877 233 A HA -0.114 4.188 4.320 -0.030 0.000 0.216 233 A C 2.446 180.009 177.584 -0.035 0.000 1.186 233 A CA 2.116 54.125 52.037 -0.046 0.000 0.620 233 A CB -0.870 18.099 19.000 -0.050 0.000 0.822 233 A HN 0.561 nan 8.150 nan 0.000 0.443 234 A N -0.082 122.716 122.820 -0.037 0.000 1.883 234 A HA -0.210 4.092 4.320 -0.030 0.000 0.217 234 A C 1.965 179.534 177.584 -0.024 0.000 1.186 234 A CA 2.287 54.308 52.037 -0.027 0.000 0.624 234 A CB -0.662 18.322 19.000 -0.027 0.000 0.822 234 A HN 0.618 nan 8.150 nan 0.000 0.444 235 E N 0.243 120.426 120.200 -0.028 0.000 2.070 235 E HA -0.171 4.161 4.350 -0.030 0.000 0.197 235 E C 1.948 178.536 176.600 -0.021 0.000 1.004 235 E CA 2.076 58.461 56.400 -0.024 0.000 0.805 235 E CB -0.459 29.224 29.700 -0.027 0.000 0.744 235 E HN 0.502 nan 8.360 nan 0.000 0.451 236 A N 0.001 122.808 122.820 -0.023 0.000 1.898 236 A HA -0.058 4.244 4.320 -0.030 0.000 0.216 236 A C 2.296 179.871 177.584 -0.016 0.000 1.181 236 A CA 1.340 53.366 52.037 -0.019 0.000 0.620 236 A CB -0.621 18.367 19.000 -0.021 0.000 0.819 236 A HN 0.330 nan 8.150 nan 0.000 0.442 237 L N -0.760 120.453 121.223 -0.016 0.000 2.072 237 L HA -0.154 4.168 4.340 -0.030 0.000 0.205 237 L C 2.535 179.398 176.870 -0.011 0.000 1.079 237 L CA 1.521 56.353 54.840 -0.013 0.000 0.752 237 L CB -0.430 41.621 42.059 -0.013 0.000 0.906 237 L HN 0.426 nan 8.230 nan 0.000 0.436 238 E N -0.186 120.006 120.200 -0.013 0.000 2.106 238 E HA -0.138 4.193 4.350 -0.030 0.000 0.192 238 E C 2.262 178.856 176.600 -0.011 0.000 0.984 238 E CA 0.921 57.314 56.400 -0.011 0.000 0.806 238 E CB -0.320 29.373 29.700 -0.013 0.000 0.750 238 E HN 0.521 nan 8.360 nan 0.000 0.458 239 G N 1.236 110.029 108.800 -0.012 0.000 2.440 239 G HA2 -0.295 3.647 3.960 -0.030 0.000 0.218 239 G HA3 -0.295 3.647 3.960 -0.030 0.000 0.218 239 G C 1.653 176.548 174.900 -0.009 0.000 1.154 239 G CA 0.876 45.969 45.100 -0.011 0.000 0.767 239 G HN 0.352 nan 8.290 nan 0.000 0.552 240 A N 0.499 123.314 122.820 -0.009 0.000 2.066 240 A HA 0.413 4.715 4.320 -0.030 0.000 0.218 240 A C 1.795 179.375 177.584 -0.006 0.000 1.157 240 A CA 1.262 53.295 52.037 -0.007 0.000 0.670 240 A CB -0.595 18.401 19.000 -0.007 0.000 0.804 240 A HN 0.611 nan 8.150 nan 0.000 0.453 241 G N 0.000 108.796 108.800 -0.007 0.000 5.446 241 G HA2 0.000 3.942 3.960 -0.030 0.000 0.244 241 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 241 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925