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 2x9l_1_A DATA FIRST_RESID 8 DATA SEQUENCE TRLLAISPHL DDAVLSFGAG LAQAAQDGAN VLVYTVFAGA AQPPYSPAAQ DATA SEQUENCE RXHTIWGLAP DDDAVLYRRK EDIAALDHLR VAHRHGRFLD SIYRKLPDGR DATA SEQUENCE WLTAXXXXXX XXAVNDHSPD SDHDLVGEVA DDIRSIIDEF DPTLVVTCAA DATA SEQUENCE IGEHPDHEAT RDAALFATHE KNVPVRLWED LPYAVFKSGA VELPQGFRLG DATA SEQUENCE SADVSSVKPE XRSQKFQAVE RYSSQXVLLN GXXNNLFDRL DEHARQNAPH DATA SEQUENCE GGYGETTWPV VRSDDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.716 174.700 0.027 0.000 1.109 8 T CA 0.000 62.115 62.100 0.025 0.000 1.349 8 T CB 0.000 68.900 68.868 0.053 0.000 0.612 9 R N 1.901 122.407 120.500 0.009 0.000 2.388 9 R HA 0.593 4.934 4.340 0.001 0.000 0.314 9 R C -1.217 175.212 176.300 0.215 0.000 0.959 9 R CA -0.920 55.181 56.100 0.002 0.000 0.851 9 R CB 1.699 31.762 30.300 -0.395 0.000 1.168 9 R HN 0.340 nan 8.270 nan 0.000 0.472 10 L N 4.653 126.098 121.223 0.369 0.000 2.287 10 L HA 0.411 4.752 4.340 0.001 0.000 0.287 10 L C -1.349 175.757 176.870 0.393 0.000 1.022 10 L CA -0.853 54.194 54.840 0.344 0.000 0.814 10 L CB 1.361 43.587 42.059 0.279 0.000 1.217 10 L HN 0.491 nan 8.230 nan 0.000 0.420 11 L N 5.839 127.262 121.223 0.333 0.000 2.280 11 L HA 0.828 5.169 4.340 0.001 0.000 0.287 11 L C -0.350 176.622 176.870 0.170 0.000 1.023 11 L CA -0.167 54.771 54.840 0.163 0.000 0.819 11 L CB 1.090 43.256 42.059 0.179 0.000 1.212 11 L HN 0.757 nan 8.230 nan 0.000 0.420 12 A N 6.529 129.464 122.820 0.192 0.000 2.290 12 A HA 0.732 5.053 4.320 0.001 0.000 0.310 12 A C -0.500 177.232 177.584 0.246 0.000 1.202 12 A CA -0.443 51.770 52.037 0.293 0.000 0.837 12 A CB 0.286 19.538 19.000 0.419 0.000 1.139 12 A HN 0.711 nan 8.150 nan 0.000 0.509 13 I N 2.437 123.119 120.570 0.187 0.000 2.390 13 I HA 0.230 4.400 4.170 0.001 0.000 0.283 13 I C 0.313 176.476 176.117 0.077 0.000 1.016 13 I CA -0.145 61.221 61.300 0.109 0.000 1.151 13 I CB 1.611 39.639 38.000 0.048 0.000 1.293 13 I HN 0.555 nan 8.210 nan 0.000 0.458 14 S N 7.203 122.968 115.700 0.108 0.000 2.480 14 S HA 0.439 4.910 4.470 0.001 0.000 0.286 14 S C -1.708 172.840 174.600 -0.087 0.000 1.180 14 S CA -1.591 56.696 58.200 0.146 0.000 1.075 14 S CB 1.487 64.786 63.200 0.164 0.000 0.996 14 S HN 0.279 nan 8.310 nan 0.000 0.487 15 P HA 0.014 nan 4.420 nan 0.000 0.214 15 P C -0.419 176.711 177.300 -0.284 0.000 1.162 15 P CA 1.383 64.283 63.100 -0.332 0.000 0.879 15 P CB 0.078 31.287 31.700 -0.817 0.000 0.786 16 H N -2.846 116.215 119.070 -0.014 0.000 2.754 16 H HA 0.410 4.967 4.556 0.002 0.000 0.352 16 H C -0.248 175.054 175.328 -0.044 0.000 1.213 16 H CA -1.167 54.886 56.048 0.008 0.000 1.244 16 H CB 0.686 30.440 29.762 -0.013 0.000 1.843 16 H HN -0.221 nan 8.280 nan 0.000 0.587 17 L N 2.612 123.881 121.223 0.077 0.000 2.448 17 L HA 0.095 4.436 4.340 0.001 0.000 0.278 17 L C -0.304 176.396 176.870 -0.284 0.000 1.201 17 L CA 0.510 55.336 54.840 -0.023 0.000 1.036 17 L CB -0.529 41.516 42.059 -0.023 0.000 1.325 17 L HN 0.888 nan 8.230 nan 0.000 0.441 18 D N -1.771 118.395 120.400 -0.391 0.000 4.418 18 D HA -0.186 4.455 4.640 0.001 0.000 0.126 18 D C 0.650 176.750 176.300 -0.333 0.000 0.397 18 D CA -0.002 53.465 54.000 -0.888 0.000 0.586 18 D CB -0.691 39.377 40.800 -1.220 0.000 1.637 18 D HN 0.239 nan 8.370 nan 0.000 0.039 19 D N 1.482 121.819 120.400 -0.105 0.000 2.117 19 D HA -0.014 4.627 4.640 0.001 0.000 0.197 19 D C 2.132 178.337 176.300 -0.159 0.000 0.987 19 D CA 2.171 56.175 54.000 0.005 0.000 0.829 19 D CB -0.165 40.707 40.800 0.120 0.000 0.961 19 D HN 0.491 nan 8.370 nan 0.000 0.460 20 A N 0.814 123.540 122.820 -0.157 0.000 1.930 20 A HA -0.112 4.209 4.320 0.001 0.000 0.217 20 A C 2.568 179.980 177.584 -0.286 0.000 1.175 20 A CA 1.037 52.810 52.037 -0.441 0.000 0.627 20 A CB -0.656 18.319 19.000 -0.042 0.000 0.815 20 A HN 0.129 nan 8.150 nan 0.000 0.443 21 V N -0.045 119.828 119.914 -0.069 0.000 2.307 21 V HA -0.232 3.889 4.120 0.001 0.000 0.245 21 V C 2.549 178.655 176.094 0.020 0.000 1.045 21 V CA 1.867 64.194 62.300 0.045 0.000 1.024 21 V CB -0.744 31.232 31.823 0.256 0.000 0.651 21 V HN 0.559 nan 8.190 nan 0.000 0.449 22 L N -0.208 120.994 121.223 -0.036 0.000 2.046 22 L HA -0.152 4.189 4.340 0.001 0.000 0.208 22 L C 2.441 179.306 176.870 -0.009 0.000 1.077 22 L CA 1.798 56.636 54.840 -0.003 0.000 0.747 22 L CB -0.388 41.653 42.059 -0.030 0.000 0.896 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 S N -1.796 113.789 115.700 -0.192 0.000 2.470 23 S HA 0.049 4.520 4.470 0.001 0.000 0.222 23 S C 1.005 175.510 174.600 -0.158 0.000 1.024 23 S CA 0.252 58.291 58.200 -0.269 0.000 0.931 23 S CB 0.273 63.026 63.200 -0.745 0.000 0.791 23 S HN 0.351 nan 8.310 nan 0.000 0.513 24 F N 0.980 120.672 119.950 -0.430 0.000 2.936 24 F HA 0.418 4.945 4.527 0.001 0.000 0.334 24 F C 1.458 177.204 175.800 -0.090 0.000 1.170 24 F CA -0.565 57.285 58.000 -0.250 0.000 1.104 24 F CB -0.228 38.541 39.000 -0.386 0.000 1.216 24 F HN 0.104 nan 8.300 nan 0.000 0.518 25 G N 0.766 109.527 108.800 -0.064 0.000 2.442 25 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 25 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 25 G C 1.778 176.615 174.900 -0.105 0.000 1.141 25 G CA 0.987 46.059 45.100 -0.047 0.000 0.763 25 G HN 0.453 nan 8.290 nan 0.000 0.554 26 A N 0.749 123.533 122.820 -0.060 0.000 1.930 26 A HA 0.218 4.539 4.320 0.001 0.000 0.217 26 A C 2.685 180.137 177.584 -0.219 0.000 1.175 26 A CA 1.958 53.958 52.037 -0.062 0.000 0.627 26 A CB -0.913 18.154 19.000 0.112 0.000 0.815 26 A HN 0.486 nan 8.150 nan 0.000 0.443 27 G N -0.087 108.418 108.800 -0.491 0.000 2.402 27 G HA2 -0.126 3.834 3.960 0.001 0.000 0.216 27 G HA3 -0.126 3.834 3.960 0.001 0.000 0.216 27 G C 1.556 176.037 174.900 -0.698 0.000 1.162 27 G CA 0.963 45.597 45.100 -0.777 0.000 0.777 27 G HN 0.416 nan 8.290 nan 0.000 0.539 28 L N 0.767 121.546 121.223 -0.740 0.000 1.989 28 L HA -0.135 4.205 4.340 0.001 0.000 0.211 28 L C 3.439 180.223 176.870 -0.144 0.000 1.071 28 L CA 1.278 55.953 54.840 -0.275 0.000 0.749 28 L CB -0.530 41.453 42.059 -0.127 0.000 0.890 28 L HN 0.308 nan 8.230 nan 0.000 0.431 29 A N -0.584 122.151 122.820 -0.142 0.000 1.902 29 A HA -0.288 4.033 4.320 0.001 0.000 0.217 29 A C 2.211 179.745 177.584 -0.082 0.000 1.181 29 A CA 1.953 53.936 52.037 -0.091 0.000 0.623 29 A CB -0.546 18.402 19.000 -0.086 0.000 0.818 29 A HN 0.409 nan 8.150 nan 0.000 0.443 30 Q N -0.151 119.589 119.800 -0.099 0.000 2.079 30 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 30 Q C 2.071 178.047 176.000 -0.040 0.000 0.974 30 Q CA 2.103 57.866 55.803 -0.066 0.000 0.840 30 Q CB -0.683 28.015 28.738 -0.066 0.000 0.898 30 Q HN 0.551 nan 8.270 nan 0.000 0.430 31 A N 0.249 123.044 122.820 -0.042 0.000 1.908 31 A HA -0.107 4.214 4.320 0.001 0.000 0.218 31 A C 2.271 179.866 177.584 0.017 0.000 1.181 31 A CA 2.056 54.098 52.037 0.009 0.000 0.627 31 A CB -1.149 17.878 19.000 0.045 0.000 0.818 31 A HN 0.509 nan 8.150 nan 0.000 0.445 32 A N -1.035 121.787 122.820 0.003 0.000 1.930 32 A HA -0.143 4.178 4.320 0.001 0.000 0.217 32 A C 2.137 179.718 177.584 -0.004 0.000 1.175 32 A CA 1.945 53.987 52.037 0.008 0.000 0.627 32 A CB -0.511 18.488 19.000 -0.002 0.000 0.815 32 A HN 0.577 nan 8.150 nan 0.000 0.443 33 Q N 0.285 120.074 119.800 -0.019 0.000 2.096 33 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 33 Q C 0.855 176.848 176.000 -0.010 0.000 0.982 33 Q CA 2.078 57.868 55.803 -0.022 0.000 0.850 33 Q CB -0.248 28.471 28.738 -0.032 0.000 0.901 33 Q HN 0.563 nan 8.270 nan 0.000 0.422 34 D N -1.466 118.932 120.400 -0.003 0.000 2.363 34 D HA 0.092 4.733 4.640 0.001 0.000 0.226 34 D C 0.723 177.030 176.300 0.010 0.000 1.020 34 D CA 1.047 55.050 54.000 0.004 0.000 0.892 34 D CB 0.205 41.011 40.800 0.010 0.000 0.900 34 D HN 0.505 nan 8.370 nan 0.000 0.531 35 G N -0.032 108.776 108.800 0.013 0.000 2.141 35 G HA2 -0.166 3.794 3.960 0.001 0.000 0.231 35 G HA3 -0.166 3.794 3.960 0.001 0.000 0.231 35 G C 0.497 175.415 174.900 0.030 0.000 0.984 35 G CA 0.088 45.199 45.100 0.017 0.000 0.660 35 G HN 0.592 nan 8.290 nan 0.000 0.525 36 A N -0.101 122.744 122.820 0.042 0.000 2.386 36 A HA 0.605 4.925 4.320 0.001 0.000 0.248 36 A C 0.469 178.105 177.584 0.086 0.000 1.082 36 A CA -0.230 51.845 52.037 0.064 0.000 0.789 36 A CB 0.296 19.346 19.000 0.083 0.000 1.025 36 A HN 0.320 nan 8.150 nan 0.000 0.490 37 N N 0.735 119.502 118.700 0.111 0.000 2.408 37 N HA 0.379 5.120 4.740 0.001 0.000 0.257 37 N C -1.080 174.613 175.510 0.305 0.000 1.064 37 N CA 0.090 53.246 53.050 0.178 0.000 0.952 37 N CB 1.344 39.924 38.487 0.155 0.000 1.093 37 N HN 0.314 nan 8.380 nan 0.000 0.490 38 V N 3.295 123.347 119.914 0.230 0.000 2.540 38 V HA 0.445 4.566 4.120 0.001 0.000 0.302 38 V C -0.324 175.814 176.094 0.072 0.000 1.035 38 V CA -0.869 61.548 62.300 0.195 0.000 0.873 38 V CB 1.895 33.800 31.823 0.136 0.000 0.992 38 V HN 0.397 nan 8.190 nan 0.000 0.428 39 L N 5.934 127.107 121.223 -0.083 0.000 2.385 39 L HA 0.744 5.085 4.340 0.001 0.000 0.273 39 L C -0.772 176.050 176.870 -0.081 0.000 0.990 39 L CA -0.202 54.491 54.840 -0.244 0.000 0.821 39 L CB 2.150 43.725 42.059 -0.807 0.000 1.279 39 L HN 0.427 nan 8.230 nan 0.000 0.412 40 V N 5.657 125.590 119.914 0.032 0.000 2.328 40 V HA 0.288 4.409 4.120 0.001 0.000 0.278 40 V C -0.976 175.224 176.094 0.176 0.000 1.021 40 V CA -0.554 61.828 62.300 0.137 0.000 0.838 40 V CB 0.846 32.774 31.823 0.175 0.000 0.999 40 V HN 0.675 nan 8.190 nan 0.000 0.447 41 Y N 4.133 124.460 120.300 0.045 0.000 2.326 41 Y HA 0.582 5.133 4.550 0.001 0.000 0.337 41 Y C 0.340 176.307 175.900 0.110 0.000 1.023 41 Y CA -0.499 57.634 58.100 0.055 0.000 1.143 41 Y CB 1.453 39.911 38.460 -0.002 0.000 1.183 41 Y HN 0.590 nan 8.280 nan 0.000 0.485 42 T N 7.019 121.411 114.554 -0.270 0.000 2.758 42 T HA 0.256 4.606 4.350 0.001 0.000 0.285 42 T C 1.098 175.430 174.700 -0.613 0.000 0.981 42 T CA -0.577 61.345 62.100 -0.298 0.000 0.965 42 T CB 1.294 70.170 68.868 0.012 0.000 0.927 42 T HN 0.657 nan 8.240 nan 0.000 0.448 43 V N 2.568 122.099 119.914 -0.637 0.000 2.244 43 V HA -0.046 4.075 4.120 0.001 0.000 0.244 43 V C 0.979 176.863 176.094 -0.349 0.000 1.042 43 V CA 1.561 63.496 62.300 -0.608 0.000 1.006 43 V CB -0.406 31.000 31.823 -0.695 0.000 0.641 43 V HN 0.819 nan 8.190 nan 0.000 0.446 44 F N 0.513 120.461 119.950 -0.003 0.000 2.752 44 F HA 0.542 5.070 4.527 0.001 0.000 0.332 44 F C 1.022 176.913 175.800 0.153 0.000 1.188 44 F CA 0.253 58.340 58.000 0.145 0.000 1.296 44 F CB -0.218 38.861 39.000 0.131 0.000 1.526 44 F HN 0.036 nan 8.300 nan 0.000 0.576 45 A N 0.193 123.116 122.820 0.172 0.000 2.535 45 A HA 0.479 4.800 4.320 0.001 0.000 0.273 45 A C 1.303 178.953 177.584 0.110 0.000 1.267 45 A CA -0.107 51.987 52.037 0.095 0.000 0.940 45 A CB -0.584 18.403 19.000 -0.022 0.000 1.101 45 A HN 0.439 nan 8.150 nan 0.000 0.521 46 G N 0.301 109.199 108.800 0.164 0.000 2.432 46 G HA2 0.463 4.424 3.960 0.001 0.000 0.239 46 G HA3 0.463 4.424 3.960 0.001 0.000 0.239 46 G C 0.458 175.420 174.900 0.103 0.000 1.291 46 G CA 0.289 45.459 45.100 0.118 0.000 0.863 46 G HN 0.856 nan 8.290 nan 0.000 0.560 47 A N 1.080 123.936 122.820 0.059 0.000 2.511 47 A HA 0.586 4.906 4.320 0.001 0.000 0.242 47 A C 0.731 178.319 177.584 0.007 0.000 1.069 47 A CA 0.641 52.698 52.037 0.033 0.000 0.763 47 A CB 0.267 19.286 19.000 0.032 0.000 1.001 47 A HN 1.958 nan 8.150 nan 0.000 0.498 48 A N 2.479 125.266 122.820 -0.054 0.000 2.414 48 A HA 0.704 5.025 4.320 0.001 0.000 0.306 48 A C -0.432 177.151 177.584 -0.001 0.000 1.054 48 A CA -0.522 51.443 52.037 -0.120 0.000 0.724 48 A CB 1.259 19.870 19.000 -0.648 0.000 1.267 48 A HN 0.882 nan 8.150 nan 0.000 0.418 49 Q N 1.125 120.902 119.800 -0.038 0.000 2.423 49 Q HA 0.492 4.833 4.340 0.001 0.000 0.278 49 Q C -2.619 173.090 176.000 -0.485 0.000 1.097 49 Q CA -1.959 53.759 55.803 -0.142 0.000 0.809 49 Q CB 2.479 31.175 28.738 -0.071 0.000 1.391 49 Q HN 0.525 nan 8.270 nan 0.000 0.428 50 P HA 0.070 nan 4.420 nan 0.000 0.270 50 P C -2.477 174.648 177.300 -0.292 0.000 1.227 50 P CA -0.778 61.840 63.100 -0.802 0.000 0.788 50 P CB -0.344 31.085 31.700 -0.452 0.000 0.926 51 P HA 0.182 nan 4.420 nan 0.000 0.276 51 P C -1.070 176.205 177.300 -0.041 0.000 1.230 51 P CA 0.132 63.184 63.100 -0.080 0.000 0.776 51 P CB 0.156 31.913 31.700 0.095 0.000 0.888 52 Y N -0.070 120.285 120.300 0.091 0.000 2.352 52 Y HA 0.313 4.864 4.550 0.001 0.000 0.326 52 Y C 1.483 177.193 175.900 -0.316 0.000 1.166 52 Y CA -0.821 57.233 58.100 -0.078 0.000 1.182 52 Y CB 0.683 39.111 38.460 -0.054 0.000 1.216 52 Y HN 0.343 nan 8.280 nan 0.000 0.474 53 S N 2.128 117.362 115.700 -0.777 0.000 2.580 53 S HA 0.092 4.563 4.470 0.001 0.000 0.266 53 S C -1.988 172.327 174.600 -0.475 0.000 1.354 53 S CA -0.875 56.694 58.200 -1.053 0.000 1.008 53 S CB 0.922 62.986 63.200 -1.893 0.000 0.898 53 S HN 0.466 nan 8.310 nan 0.000 0.555 54 P HA -0.037 nan 4.420 nan 0.000 0.216 54 P C 1.607 178.730 177.300 -0.294 0.000 1.150 54 P CA 1.882 64.848 63.100 -0.223 0.000 0.837 54 P CB -0.286 31.334 31.700 -0.133 0.000 0.786 55 A N 0.050 122.660 122.820 -0.350 0.000 1.902 55 A HA -0.130 4.191 4.320 0.001 0.000 0.217 55 A C 2.330 179.628 177.584 -0.476 0.000 1.181 55 A CA 2.178 53.998 52.037 -0.361 0.000 0.623 55 A CB -1.597 17.207 19.000 -0.326 0.000 0.818 55 A HN 0.200 nan 8.150 nan 0.000 0.443 56 A N -0.747 121.732 122.820 -0.568 0.000 1.898 56 A HA -0.199 4.121 4.320 0.001 0.000 0.216 56 A C 2.117 179.129 177.584 -0.955 0.000 1.181 56 A CA 1.630 53.214 52.037 -0.756 0.000 0.620 56 A CB -0.598 18.019 19.000 -0.637 0.000 0.819 56 A HN 0.649 nan 8.150 nan 0.000 0.442 57 Q N -0.109 119.320 119.800 -0.619 0.000 2.096 57 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 57 Q C 0.995 176.776 176.000 -0.366 0.000 0.982 57 Q CA 0.898 56.445 55.803 -0.426 0.000 0.850 57 Q CB -0.161 28.464 28.738 -0.189 0.000 0.901 57 Q HN 0.594 nan 8.270 nan 0.000 0.422 61 T N 1.891 116.369 114.554 -0.127 0.000 2.746 61 T HA -0.062 4.289 4.350 0.001 0.000 0.267 61 T C 1.897 176.526 174.700 -0.117 0.000 1.039 61 T CA 1.519 63.556 62.100 -0.105 0.000 1.142 61 T CB -0.089 68.710 68.868 -0.115 0.000 0.866 61 T HN 0.200 nan 8.240 nan 0.000 0.444 62 I N -0.403 120.031 120.570 -0.226 0.000 2.454 62 I HA -0.126 4.044 4.170 0.001 0.000 0.254 62 I C 1.544 177.652 176.117 -0.015 0.000 1.156 62 I CA 0.877 62.066 61.300 -0.184 0.000 1.433 62 I CB -0.140 37.677 38.000 -0.305 0.000 1.082 62 I HN 0.350 nan 8.210 nan 0.000 0.432 63 W N 0.950 122.209 121.300 -0.069 0.000 3.345 63 W HA 0.311 4.972 4.660 0.001 0.000 0.282 63 W C 1.594 178.053 176.519 -0.100 0.000 1.302 63 W CA 0.527 57.825 57.345 -0.078 0.000 1.724 63 W CB -1.197 28.215 29.460 -0.079 0.000 1.104 63 W HN 0.299 nan 8.180 nan 0.000 0.694 64 G N 0.878 109.731 108.800 0.088 0.000 2.160 64 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 64 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 64 G C -0.149 174.722 174.900 -0.049 0.000 1.022 64 G CA 0.017 45.125 45.100 0.014 0.000 0.741 64 G HN 0.194 nan 8.290 nan 0.000 0.508 65 L N -0.515 120.670 121.223 -0.063 0.000 2.303 65 L HA 0.849 5.190 4.340 0.001 0.000 0.266 65 L C 1.002 177.827 176.870 -0.075 0.000 1.011 65 L CA -0.908 53.837 54.840 -0.159 0.000 0.818 65 L CB 1.709 43.612 42.059 -0.260 0.000 1.326 65 L HN 0.259 nan 8.230 nan 0.000 0.435 66 A N 1.583 124.363 122.820 -0.068 0.000 2.445 66 A HA 0.325 4.646 4.320 0.001 0.000 0.242 66 A C -1.607 176.001 177.584 0.040 0.000 1.075 66 A CA -0.999 51.035 52.037 -0.006 0.000 0.777 66 A CB -0.228 18.781 19.000 0.015 0.000 1.013 66 A HN 0.617 nan 8.150 nan 0.000 0.493 67 P HA -0.134 nan 4.420 nan 0.000 0.217 67 P C 0.164 177.621 177.300 0.262 0.000 1.148 67 P CA 1.433 64.595 63.100 0.104 0.000 0.828 67 P CB 0.133 31.861 31.700 0.047 0.000 0.783 68 D N -1.096 119.447 120.400 0.239 0.000 2.424 68 D HA 0.078 4.719 4.640 0.001 0.000 0.220 68 D C 0.122 176.623 176.300 0.335 0.000 1.150 68 D CA -0.026 54.203 54.000 0.382 0.000 0.831 68 D CB -0.296 40.649 40.800 0.242 0.000 0.981 68 D HN 0.076 nan 8.370 nan 0.000 0.500 69 D N 0.594 121.088 120.400 0.158 0.000 2.368 69 D HA -0.040 4.601 4.640 0.001 0.000 0.240 69 D C 0.374 176.713 176.300 0.063 0.000 1.169 69 D CA 0.108 54.149 54.000 0.068 0.000 0.906 69 D CB 0.774 41.513 40.800 -0.101 0.000 1.187 69 D HN -0.133 nan 8.370 nan 0.000 0.435 70 D N 0.709 121.197 120.400 0.147 0.000 2.545 70 D HA 0.145 4.786 4.640 0.001 0.000 0.227 70 D C 0.703 177.076 176.300 0.122 0.000 1.150 70 D CA -0.238 53.854 54.000 0.153 0.000 1.046 70 D CB 0.085 40.983 40.800 0.163 0.000 1.098 70 D HN 0.318 nan 8.370 nan 0.000 0.502 71 A N 2.603 125.349 122.820 -0.123 0.000 1.933 71 A HA -0.137 4.184 4.320 0.001 0.000 0.218 71 A C 2.298 179.912 177.584 0.050 0.000 1.175 71 A CA 1.008 52.973 52.037 -0.120 0.000 0.628 71 A CB -0.296 18.522 19.000 -0.303 0.000 0.814 71 A HN 0.437 nan 8.150 nan 0.000 0.444 72 V N -0.009 119.942 119.914 0.061 0.000 2.343 72 V HA -0.255 3.865 4.120 0.001 0.000 0.247 72 V C 2.461 178.578 176.094 0.039 0.000 1.051 72 V CA 1.857 64.193 62.300 0.060 0.000 1.036 72 V CB -0.780 31.075 31.823 0.054 0.000 0.654 72 V HN 0.648 nan 8.190 nan 0.000 0.451 73 L N -1.272 119.989 121.223 0.064 0.000 2.012 73 L HA -0.236 4.105 4.340 0.001 0.000 0.210 73 L C 2.533 179.409 176.870 0.010 0.000 1.073 73 L CA 2.046 56.903 54.840 0.029 0.000 0.748 73 L CB -0.347 41.723 42.059 0.018 0.000 0.891 73 L HN 0.287 nan 8.230 nan 0.000 0.431 74 Y N 0.308 120.577 120.300 -0.052 0.000 2.128 74 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 74 Y C 2.814 178.666 175.900 -0.081 0.000 1.154 74 Y CA 1.866 59.929 58.100 -0.060 0.000 1.149 74 Y CB -0.244 38.178 38.460 -0.062 0.000 0.976 74 Y HN 0.133 nan 8.280 nan 0.000 0.505 75 R N -0.468 120.067 120.500 0.058 0.000 2.090 75 R HA -0.089 4.252 4.340 0.001 0.000 0.228 75 R C 2.295 178.570 176.300 -0.042 0.000 1.110 75 R CA 1.020 57.104 56.100 -0.027 0.000 0.973 75 R CB -0.264 29.959 30.300 -0.129 0.000 0.869 75 R HN 0.323 nan 8.270 nan 0.000 0.440 76 R N 0.993 121.438 120.500 -0.092 0.000 2.081 76 R HA -0.113 4.227 4.340 0.001 0.000 0.235 76 R C 2.139 178.423 176.300 -0.026 0.000 1.131 76 R CA 1.457 57.457 56.100 -0.166 0.000 0.960 76 R CB -0.101 30.122 30.300 -0.130 0.000 0.856 76 R HN 0.177 nan 8.270 nan 0.000 0.436 77 K N 0.556 120.930 120.400 -0.043 0.000 2.097 77 K HA -0.162 4.158 4.320 0.001 0.000 0.206 77 K C 1.988 178.531 176.600 -0.094 0.000 1.049 77 K CA 1.401 57.646 56.287 -0.069 0.000 0.933 77 K CB -0.030 32.408 32.500 -0.104 0.000 0.717 77 K HN 0.289 nan 8.250 nan 0.000 0.442 78 E N 0.864 121.012 120.200 -0.087 0.000 2.077 78 E HA -0.226 4.125 4.350 0.001 0.000 0.193 78 E C 1.757 178.165 176.600 -0.320 0.000 0.989 78 E CA 1.486 57.775 56.400 -0.184 0.000 0.800 78 E CB -0.072 29.572 29.700 -0.092 0.000 0.746 78 E HN 0.272 nan 8.360 nan 0.000 0.452 79 D N 0.548 120.895 120.400 -0.088 0.000 2.117 79 D HA -0.132 4.509 4.640 0.001 0.000 0.197 79 D C 1.832 178.105 176.300 -0.046 0.000 0.987 79 D CA 0.916 54.946 54.000 0.050 0.000 0.829 79 D CB -0.010 40.938 40.800 0.245 0.000 0.961 79 D HN 0.086 nan 8.370 nan 0.000 0.460 80 I N 0.302 120.807 120.570 -0.109 0.000 2.226 80 I HA -0.237 3.934 4.170 0.001 0.000 0.245 80 I C 2.431 178.473 176.117 -0.125 0.000 1.100 80 I CA 1.053 62.214 61.300 -0.231 0.000 1.374 80 I CB -0.267 37.548 38.000 -0.309 0.000 1.057 80 I HN 0.065 nan 8.210 nan 0.000 0.413 81 A N 0.641 123.379 122.820 -0.138 0.000 1.873 81 A HA -0.134 4.187 4.320 0.001 0.000 0.215 81 A C 2.545 180.064 177.584 -0.109 0.000 1.186 81 A CA 1.757 53.725 52.037 -0.116 0.000 0.616 81 A CB -0.856 18.056 19.000 -0.146 0.000 0.823 81 A HN 0.414 nan 8.150 nan 0.000 0.442 82 A N -0.252 122.434 122.820 -0.224 0.000 1.877 82 A HA -0.049 4.272 4.320 0.001 0.000 0.216 82 A C 2.176 179.769 177.584 0.014 0.000 1.186 82 A CA 1.558 53.488 52.037 -0.178 0.000 0.620 82 A CB -0.610 18.105 19.000 -0.475 0.000 0.822 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 L N -0.743 120.496 121.223 0.027 0.000 2.109 83 L HA -0.135 4.206 4.340 0.001 0.000 0.207 83 L C 1.933 178.849 176.870 0.076 0.000 1.086 83 L CA 1.128 56.019 54.840 0.085 0.000 0.760 83 L CB -0.603 41.531 42.059 0.125 0.000 0.910 83 L HN 0.273 nan 8.230 nan 0.000 0.437 84 D N -0.942 119.495 120.400 0.062 0.000 2.178 84 D HA -0.216 4.425 4.640 0.001 0.000 0.201 84 D C 1.988 178.325 176.300 0.061 0.000 0.980 84 D CA 1.178 55.214 54.000 0.060 0.000 0.842 84 D CB -0.072 40.755 40.800 0.046 0.000 0.948 84 D HN 0.344 nan 8.370 nan 0.000 0.472 85 H N 0.134 119.192 119.070 -0.021 0.000 2.389 85 H HA 0.075 4.632 4.556 0.001 0.000 0.299 85 H C 1.872 177.192 175.328 -0.014 0.000 1.081 85 H CA 1.019 57.052 56.048 -0.024 0.000 1.345 85 H CB -0.147 29.593 29.762 -0.037 0.000 1.393 85 H HN 0.069 nan 8.280 nan 0.000 0.520 86 L N -0.140 121.076 121.223 -0.011 0.000 2.554 86 L HA 0.084 4.424 4.340 0.001 0.000 0.226 86 L C 0.403 177.242 176.870 -0.052 0.000 1.137 86 L CA 0.494 55.302 54.840 -0.054 0.000 0.863 86 L CB -0.001 42.066 42.059 0.014 0.000 0.985 86 L HN 0.298 nan 8.230 nan 0.000 0.451 87 R N -0.334 120.148 120.500 -0.030 0.000 3.418 87 R HA -0.117 4.224 4.340 0.001 0.000 0.274 87 R C -0.480 175.830 176.300 0.016 0.000 1.108 87 R CA 0.596 56.689 56.100 -0.012 0.000 0.741 87 R CB -2.495 27.783 30.300 -0.037 0.000 1.223 87 R HN 0.327 nan 8.270 nan 0.000 0.434 88 V N -3.724 116.214 119.914 0.039 0.000 2.960 88 V HA 0.962 5.083 4.120 0.001 0.000 0.315 88 V C 0.421 176.557 176.094 0.070 0.000 1.087 88 V CA -0.509 61.824 62.300 0.055 0.000 0.982 88 V CB 2.202 34.063 31.823 0.063 0.000 1.039 88 V HN 0.257 nan 8.190 nan 0.000 0.437 89 A N 1.857 124.704 122.820 0.045 0.000 2.304 89 A HA 0.828 5.148 4.320 0.001 0.000 0.271 89 A C -0.178 177.423 177.584 0.029 0.000 1.091 89 A CA 0.108 52.147 52.037 0.003 0.000 0.812 89 A CB 0.078 19.040 19.000 -0.064 0.000 1.056 89 A HN 1.772 nan 8.150 nan 0.000 0.489 90 H N -0.963 118.076 119.070 -0.051 0.000 2.747 90 H HA 0.835 5.392 4.556 0.001 0.000 0.371 90 H C -0.644 174.608 175.328 -0.126 0.000 1.161 90 H CA -0.958 55.045 56.048 -0.075 0.000 1.167 90 H CB 1.204 30.887 29.762 -0.132 0.000 1.732 90 H HN 0.686 nan 8.280 nan 0.000 0.544 91 R N 1.853 122.356 120.500 0.004 0.000 2.510 91 R HA 0.261 4.602 4.340 0.001 0.000 0.287 91 R C -1.664 174.793 176.300 0.261 0.000 1.084 91 R CA -0.673 55.446 56.100 0.032 0.000 0.934 91 R CB 1.047 31.388 30.300 0.068 0.000 1.201 91 R HN 0.944 nan 8.270 nan 0.000 0.431 92 H N 2.243 121.462 119.070 0.248 0.000 2.640 92 H HA 0.285 4.842 4.556 0.001 0.000 0.297 92 H C 0.723 176.153 175.328 0.170 0.000 1.073 92 H CA -0.520 55.635 56.048 0.177 0.000 1.305 92 H CB 1.770 31.623 29.762 0.152 0.000 1.404 92 H HN 0.805 nan 8.280 nan 0.000 0.459 93 G N 1.320 110.274 108.800 0.257 0.000 2.653 93 G HA2 0.027 3.988 3.960 0.001 0.000 0.265 93 G HA3 0.027 3.988 3.960 0.001 0.000 0.265 93 G C 0.916 175.867 174.900 0.085 0.000 1.237 93 G CA -0.725 44.530 45.100 0.258 0.000 0.946 93 G HN 0.826 nan 8.290 nan 0.000 0.522 94 R N -1.574 118.860 120.500 -0.111 0.000 2.312 94 R HA 0.241 4.582 4.340 0.001 0.000 0.205 94 R C -0.331 175.790 176.300 -0.300 0.000 0.904 94 R CA -0.295 55.653 56.100 -0.255 0.000 1.052 94 R CB 0.009 30.070 30.300 -0.399 0.000 1.014 94 R HN 0.252 nan 8.270 nan 0.000 0.503 95 F N 1.851 121.803 119.950 0.003 0.000 2.399 95 F HA 0.302 4.830 4.527 0.001 0.000 0.342 95 F C 0.584 176.547 175.800 0.272 0.000 1.106 95 F CA -0.944 57.080 58.000 0.041 0.000 1.196 95 F CB 0.770 39.590 39.000 -0.300 0.000 1.163 95 F HN -0.179 nan 8.300 nan 0.000 0.547 96 L N 2.548 124.107 121.223 0.559 0.000 2.331 96 L HA 0.167 4.507 4.340 0.001 0.000 0.278 96 L C 0.268 177.543 176.870 0.675 0.000 1.106 96 L CA -0.619 54.561 54.840 0.567 0.000 0.824 96 L CB 0.453 42.797 42.059 0.475 0.000 1.142 96 L HN 0.564 nan 8.230 nan 0.000 0.443 97 D N 1.367 122.142 120.400 0.625 0.000 2.474 97 D HA -0.105 4.536 4.640 0.001 0.000 0.232 97 D C 1.308 177.688 176.300 0.135 0.000 1.177 97 D CA 0.467 54.678 54.000 0.352 0.000 0.876 97 D CB 1.087 42.053 40.800 0.276 0.000 1.208 97 D HN 0.620 nan 8.370 nan 0.000 0.464 98 S N 2.664 118.371 115.700 0.012 0.000 2.402 98 S HA -0.263 4.208 4.470 0.001 0.000 0.233 98 S C 2.101 176.656 174.600 -0.076 0.000 1.030 98 S CA 1.513 59.702 58.200 -0.019 0.000 1.003 98 S CB -0.818 62.381 63.200 -0.002 0.000 0.813 98 S HN 0.675 nan 8.310 nan 0.000 0.477 99 I N -2.586 117.828 120.570 -0.260 0.000 3.176 99 I HA 0.105 4.275 4.170 0.001 0.000 0.275 99 I C 1.370 177.266 176.117 -0.369 0.000 1.298 99 I CA 0.799 61.849 61.300 -0.416 0.000 1.445 99 I CB -0.643 36.978 38.000 -0.633 0.000 1.075 99 I HN 0.205 nan 8.210 nan 0.000 0.482 100 Y N 0.975 121.356 120.300 0.135 0.000 2.445 100 Y HA 0.391 4.941 4.550 0.001 0.000 0.247 100 Y C 1.128 177.256 175.900 0.379 0.000 1.129 100 Y CA -0.785 57.464 58.100 0.248 0.000 1.251 100 Y CB 0.307 38.940 38.460 0.289 0.000 1.176 100 Y HN -0.041 nan 8.280 nan 0.000 0.522 101 R N 1.783 122.525 120.500 0.403 0.000 2.490 101 R HA 0.343 4.684 4.340 0.001 0.000 0.278 101 R C -0.438 176.063 176.300 0.336 0.000 1.069 101 R CA -0.275 56.025 56.100 0.334 0.000 1.080 101 R CB 1.018 31.448 30.300 0.217 0.000 1.030 101 R HN 0.056 nan 8.270 nan 0.000 0.491 102 K N 1.913 122.427 120.400 0.189 0.000 2.267 102 K HA 0.433 4.753 4.320 0.001 0.000 0.246 102 K C -0.241 176.360 176.600 0.002 0.000 0.954 102 K CA -0.719 55.588 56.287 0.033 0.000 0.824 102 K CB 1.648 34.063 32.500 -0.141 0.000 1.167 102 K HN 0.255 nan 8.250 nan 0.000 0.431 103 L N 2.060 123.261 121.223 -0.037 0.000 2.454 103 L HA 0.250 4.591 4.340 0.001 0.000 0.256 103 L C -1.515 175.339 176.870 -0.027 0.000 1.136 103 L CA -1.932 52.892 54.840 -0.027 0.000 0.804 103 L CB 0.571 42.621 42.059 -0.016 0.000 1.181 103 L HN 0.439 nan 8.230 nan 0.000 0.469 104 P HA -0.151 nan 4.420 nan 0.000 0.219 104 P C 0.373 177.662 177.300 -0.019 0.000 1.146 104 P CA 0.984 64.083 63.100 -0.002 0.000 0.808 104 P CB -0.018 31.692 31.700 0.017 0.000 0.779 105 D N -2.309 118.077 120.400 -0.023 0.000 2.340 105 D HA 0.129 4.769 4.640 0.001 0.000 0.220 105 D C 1.433 177.694 176.300 -0.066 0.000 1.039 105 D CA 0.526 54.507 54.000 -0.032 0.000 0.866 105 D CB -0.748 40.042 40.800 -0.017 0.000 0.913 105 D HN 0.221 nan 8.370 nan 0.000 0.523 106 G N 0.014 108.755 108.800 -0.099 0.000 2.213 106 G HA2 -0.302 3.659 3.960 0.001 0.000 0.236 106 G HA3 -0.302 3.659 3.960 0.001 0.000 0.236 106 G C 0.418 175.157 174.900 -0.268 0.000 0.991 106 G CA -0.175 44.821 45.100 -0.174 0.000 0.629 106 G HN 0.436 nan 8.290 nan 0.000 0.517 107 R N -0.564 119.830 120.500 -0.177 0.000 2.694 107 R HA 0.353 4.694 4.340 0.001 0.000 0.268 107 R C 0.215 176.402 176.300 -0.188 0.000 1.061 107 R CA -0.291 55.709 56.100 -0.166 0.000 1.133 107 R CB 0.354 30.633 30.300 -0.035 0.000 1.020 107 R HN 0.329 nan 8.270 nan 0.000 0.475 108 W N 2.041 123.344 121.300 0.005 0.000 2.158 108 W HA -0.014 4.647 4.660 0.001 0.000 0.339 108 W C 1.433 177.939 176.519 -0.023 0.000 1.294 108 W CA -0.523 56.823 57.345 0.001 0.000 1.231 108 W CB 0.195 29.654 29.460 -0.002 0.000 1.143 108 W HN 0.509 nan 8.180 nan 0.000 0.571 109 L N 2.221 123.592 121.223 0.247 0.000 2.056 109 L HA -0.021 4.319 4.340 0.001 0.000 0.207 109 L C 1.281 178.183 176.870 0.052 0.000 1.078 109 L CA 1.978 56.858 54.840 0.068 0.000 0.749 109 L CB -0.916 41.144 42.059 0.001 0.000 0.901 109 L HN 0.386 nan 8.230 nan 0.000 0.433 110 T N -2.014 112.574 114.554 0.058 0.000 2.888 110 T HA 0.823 5.174 4.350 0.001 0.000 0.284 110 T C -0.302 174.379 174.700 -0.031 0.000 1.017 110 T CA -0.296 61.788 62.100 -0.026 0.000 1.022 110 T CB 1.892 70.696 68.868 -0.106 0.000 1.013 110 T HN 0.390 nan 8.240 nan 0.000 0.465 121 V N 2.809 122.697 119.914 -0.043 0.000 2.435 121 V HA 0.365 4.486 4.120 0.001 0.000 0.290 121 V C 0.003 176.125 176.094 0.048 0.000 1.030 121 V CA -1.026 61.274 62.300 0.000 0.000 0.881 121 V CB 1.667 33.505 31.823 0.025 0.000 0.983 121 V HN 0.825 nan 8.190 nan 0.000 0.445 122 N N 2.703 121.447 118.700 0.073 0.000 2.518 122 N HA 0.118 4.859 4.740 0.001 0.000 0.266 122 N C -0.291 175.327 175.510 0.179 0.000 1.196 122 N CA -0.285 52.822 53.050 0.095 0.000 0.947 122 N CB 0.433 38.971 38.487 0.086 0.000 1.098 122 N HN 0.593 nan 8.380 nan 0.000 0.450 123 D N 1.425 121.884 120.400 0.098 0.000 2.525 123 D HA 0.009 4.650 4.640 0.001 0.000 0.235 123 D C 0.495 176.869 176.300 0.124 0.000 1.137 123 D CA 1.030 55.061 54.000 0.052 0.000 0.868 123 D CB 0.275 41.079 40.800 0.006 0.000 1.180 123 D HN 0.544 nan 8.370 nan 0.000 0.465 124 H N -1.976 117.087 119.070 -0.013 0.000 2.948 124 H HA 0.372 4.928 4.556 0.001 0.000 0.315 124 H C -1.033 174.283 175.328 -0.021 0.000 1.360 124 H CA -0.948 55.094 56.048 -0.011 0.000 1.125 124 H CB 0.672 30.431 29.762 -0.005 0.000 1.844 124 H HN 0.237 nan 8.280 nan 0.000 0.529 125 S N 0.617 116.354 115.700 0.062 0.000 2.548 125 S HA 0.181 4.651 4.470 0.001 0.000 0.277 125 S C -1.638 172.938 174.600 -0.041 0.000 1.315 125 S CA -1.078 57.116 58.200 -0.011 0.000 1.050 125 S CB 0.610 63.831 63.200 0.035 0.000 0.918 125 S HN 0.495 nan 8.310 nan 0.000 0.497 126 P HA -0.089 nan 4.420 nan 0.000 0.218 126 P C 0.708 177.801 177.300 -0.345 0.000 1.146 126 P CA 0.948 63.880 63.100 -0.279 0.000 0.813 126 P CB 0.058 31.619 31.700 -0.232 0.000 0.778 127 D N -0.998 119.359 120.400 -0.071 0.000 2.133 127 D HA -0.136 4.505 4.640 0.001 0.000 0.195 127 D C 1.994 178.328 176.300 0.057 0.000 0.997 127 D CA 1.362 55.397 54.000 0.059 0.000 0.840 127 D CB -0.735 40.116 40.800 0.085 0.000 0.947 127 D HN 0.115 nan 8.370 nan 0.000 0.452 128 S N 0.492 116.230 115.700 0.064 0.000 2.368 128 S HA -0.131 4.340 4.470 0.001 0.000 0.225 128 S C 1.419 176.069 174.600 0.084 0.000 1.030 128 S CA 1.005 59.261 58.200 0.093 0.000 0.999 128 S CB -0.144 63.128 63.200 0.120 0.000 0.844 128 S HN 0.264 nan 8.310 nan 0.000 0.459 129 D N 0.886 121.314 120.400 0.046 0.000 2.097 129 D HA -0.089 4.552 4.640 0.001 0.000 0.195 129 D C 1.748 178.090 176.300 0.070 0.000 0.989 129 D CA 1.240 55.260 54.000 0.032 0.000 0.827 129 D CB -0.544 40.225 40.800 -0.051 0.000 0.966 129 D HN 0.583 nan 8.370 nan 0.000 0.456 130 H N 0.331 119.466 119.070 0.109 0.000 2.353 130 H HA -0.074 4.483 4.556 0.002 0.000 0.300 130 H C 1.535 176.918 175.328 0.091 0.000 1.090 130 H CA 1.008 57.114 56.048 0.097 0.000 1.327 130 H CB 0.226 30.031 29.762 0.072 0.000 1.383 130 H HN 0.025 nan 8.280 nan 0.000 0.508 131 D N 0.469 120.990 120.400 0.202 0.000 2.144 131 D HA -0.120 4.521 4.640 0.001 0.000 0.200 131 D C 2.136 178.522 176.300 0.142 0.000 0.978 131 D CA 0.480 54.571 54.000 0.152 0.000 0.833 131 D CB -0.288 40.589 40.800 0.128 0.000 0.961 131 D HN 0.181 nan 8.370 nan 0.000 0.470 132 L N 0.498 121.803 121.223 0.136 0.000 2.027 132 L HA -0.118 4.223 4.340 0.001 0.000 0.206 132 L C 2.157 179.055 176.870 0.047 0.000 1.074 132 L CA 1.335 56.243 54.840 0.113 0.000 0.745 132 L CB -0.541 41.599 42.059 0.135 0.000 0.898 132 L HN -0.119 nan 8.230 nan 0.000 0.433 133 V N 0.375 120.349 119.914 0.100 0.000 2.332 133 V HA -0.247 3.874 4.120 0.001 0.000 0.248 133 V C 2.636 178.798 176.094 0.114 0.000 1.055 133 V CA 1.830 64.192 62.300 0.103 0.000 1.038 133 V CB -1.697 30.252 31.823 0.211 0.000 0.651 133 V HN 0.658 nan 8.190 nan 0.000 0.450 134 G N -0.661 108.219 108.800 0.134 0.000 2.440 134 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 134 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 134 G C 1.475 176.438 174.900 0.104 0.000 1.154 134 G CA 0.903 46.072 45.100 0.115 0.000 0.767 134 G HN 0.580 nan 8.290 nan 0.000 0.552 135 E N -0.128 120.139 120.200 0.113 0.000 2.072 135 E HA -0.057 4.294 4.350 0.001 0.000 0.191 135 E C 2.761 179.460 176.600 0.164 0.000 0.985 135 E CA 0.814 57.328 56.400 0.190 0.000 0.801 135 E CB -0.098 29.802 29.700 0.333 0.000 0.750 135 E HN 0.301 nan 8.360 nan 0.000 0.452 136 V N 1.605 121.421 119.914 -0.163 0.000 2.295 136 V HA -0.285 3.835 4.120 0.001 0.000 0.246 136 V C 2.388 178.467 176.094 -0.024 0.000 1.049 136 V CA 1.871 63.960 62.300 -0.351 0.000 1.024 136 V CB -0.781 30.694 31.823 -0.580 0.000 0.648 136 V HN 0.309 nan 8.190 nan 0.000 0.447 137 A N -0.023 122.812 122.820 0.025 0.000 1.908 137 A HA -0.282 4.039 4.320 0.001 0.000 0.218 137 A C 1.989 179.626 177.584 0.089 0.000 1.181 137 A CA 2.143 54.229 52.037 0.082 0.000 0.627 137 A CB -0.688 18.406 19.000 0.157 0.000 0.818 137 A HN 0.545 nan 8.150 nan 0.000 0.445 138 D N 0.213 120.674 120.400 0.101 0.000 2.104 138 D HA -0.141 4.500 4.640 0.001 0.000 0.194 138 D C 1.419 177.772 176.300 0.089 0.000 0.994 138 D CA 1.659 55.716 54.000 0.094 0.000 0.830 138 D CB -0.503 40.361 40.800 0.108 0.000 0.959 138 D HN 0.412 nan 8.370 nan 0.000 0.452 139 D N 0.010 120.495 120.400 0.142 0.000 2.117 139 D HA -0.066 4.575 4.640 0.001 0.000 0.197 139 D C 2.234 178.531 176.300 -0.004 0.000 0.987 139 D CA 0.378 54.444 54.000 0.110 0.000 0.829 139 D CB -0.238 40.733 40.800 0.286 0.000 0.961 139 D HN 0.264 nan 8.370 nan 0.000 0.460 140 I N 0.409 120.997 120.570 0.030 0.000 2.252 140 I HA -0.209 3.962 4.170 0.001 0.000 0.245 140 I C 2.391 178.501 176.117 -0.011 0.000 1.102 140 I CA 0.869 62.159 61.300 -0.017 0.000 1.385 140 I CB -0.119 37.907 38.000 0.043 0.000 1.064 140 I HN -0.067 nan 8.210 nan 0.000 0.414 141 R N 0.344 120.858 120.500 0.022 0.000 2.105 141 R HA -0.132 4.209 4.340 0.001 0.000 0.239 141 R C 2.483 178.789 176.300 0.009 0.000 1.135 141 R CA 1.737 57.852 56.100 0.026 0.000 0.967 141 R CB -0.361 29.963 30.300 0.039 0.000 0.861 141 R HN 0.304 nan 8.270 nan 0.000 0.442 142 S N 0.714 116.411 115.700 -0.004 0.000 2.383 142 S HA -0.058 4.412 4.470 0.001 0.000 0.227 142 S C 1.896 176.476 174.600 -0.033 0.000 1.026 142 S CA 0.813 59.005 58.200 -0.015 0.000 0.981 142 S CB -0.058 63.132 63.200 -0.017 0.000 0.818 142 S HN 0.160 nan 8.310 nan 0.000 0.472 143 I N 1.621 122.142 120.570 -0.083 0.000 2.315 143 I HA -0.055 4.116 4.170 0.001 0.000 0.248 143 I C 2.062 178.190 176.117 0.018 0.000 1.117 143 I CA 0.897 62.136 61.300 -0.101 0.000 1.404 143 I CB -1.217 36.609 38.000 -0.291 0.000 1.071 143 I HN 0.274 nan 8.210 nan 0.000 0.419 144 I N 0.766 121.352 120.570 0.026 0.000 2.226 144 I HA -0.295 3.876 4.170 0.001 0.000 0.245 144 I C 2.126 178.279 176.117 0.061 0.000 1.100 144 I CA 1.318 62.662 61.300 0.074 0.000 1.374 144 I CB -0.342 37.691 38.000 0.055 0.000 1.057 144 I HN 0.161 nan 8.210 nan 0.000 0.413 145 D N 0.435 120.855 120.400 0.034 0.000 2.117 145 D HA -0.238 4.403 4.640 0.001 0.000 0.197 145 D C 2.026 178.343 176.300 0.027 0.000 0.987 145 D CA 1.294 55.307 54.000 0.022 0.000 0.829 145 D CB -0.148 40.659 40.800 0.012 0.000 0.961 145 D HN 0.438 nan 8.370 nan 0.000 0.460 146 E N -1.131 119.096 120.200 0.044 0.000 2.112 146 E HA -0.118 4.232 4.350 0.001 0.000 0.190 146 E C 1.672 178.338 176.600 0.111 0.000 0.979 146 E CA 0.384 56.817 56.400 0.056 0.000 0.814 146 E CB -0.017 29.707 29.700 0.040 0.000 0.762 146 E HN 0.197 nan 8.360 nan 0.000 0.460 147 F N 1.299 121.232 119.950 -0.028 0.000 2.530 147 F HA 0.136 4.664 4.527 0.002 0.000 0.292 147 F C 0.080 175.878 175.800 -0.003 0.000 1.109 147 F CA 0.940 58.931 58.000 -0.016 0.000 1.450 147 F CB 0.476 39.467 39.000 -0.015 0.000 1.114 147 F HN -0.061 nan 8.300 nan 0.000 0.560 148 D N 1.159 121.526 120.400 -0.055 0.000 2.746 148 D HA -0.144 4.496 4.640 0.001 0.000 0.241 148 D C -2.526 173.645 176.300 -0.215 0.000 1.140 148 D CA 0.248 54.174 54.000 -0.124 0.000 0.707 148 D CB -0.672 40.042 40.800 -0.144 0.000 1.034 148 D HN 0.160 nan 8.370 nan 0.000 0.423 149 P HA 0.086 nan 4.420 nan 0.000 0.271 149 P C 1.022 178.328 177.300 0.009 0.000 1.218 149 P CA -0.045 63.066 63.100 0.019 0.000 0.780 149 P CB 0.901 32.767 31.700 0.277 0.000 0.901 150 T N -0.603 113.961 114.554 0.016 0.000 3.057 150 T HA 0.214 4.564 4.350 0.001 0.000 0.254 150 T C 0.497 175.236 174.700 0.065 0.000 1.094 150 T CA 0.283 62.401 62.100 0.030 0.000 1.088 150 T CB -0.125 68.754 68.868 0.019 0.000 0.934 150 T HN 0.277 nan 8.240 nan 0.000 0.497 151 L N 1.037 122.321 121.223 0.102 0.000 2.482 151 L HA 0.702 5.043 4.340 0.001 0.000 0.263 151 L C -1.652 175.295 176.870 0.128 0.000 0.957 151 L CA -1.100 53.804 54.840 0.106 0.000 0.836 151 L CB 2.429 44.557 42.059 0.115 0.000 1.324 151 L HN -0.047 nan 8.230 nan 0.000 0.406 152 V N 4.743 124.709 119.914 0.086 0.000 2.513 152 V HA 0.764 4.885 4.120 0.001 0.000 0.299 152 V C -0.664 175.432 176.094 0.003 0.000 1.035 152 V CA -0.632 61.708 62.300 0.067 0.000 0.889 152 V CB 1.985 33.832 31.823 0.041 0.000 0.988 152 V HN 0.551 nan 8.190 nan 0.000 0.440 153 V N 3.389 123.294 119.914 -0.014 0.000 2.656 153 V HA 0.776 4.896 4.120 0.001 0.000 0.307 153 V C -0.063 175.834 176.094 -0.328 0.000 1.051 153 V CA -0.208 61.997 62.300 -0.158 0.000 0.893 153 V CB 1.992 33.694 31.823 -0.202 0.000 0.999 153 V HN 0.979 nan 8.190 nan 0.000 0.426 154 T N 2.080 116.218 114.554 -0.692 0.000 2.654 154 T HA 0.453 4.804 4.350 0.001 0.000 0.289 154 T C -0.491 173.160 174.700 -1.749 0.000 1.062 154 T CA -0.141 61.283 62.100 -1.126 0.000 1.041 154 T CB 1.498 70.026 68.868 -0.568 0.000 1.417 154 T HN 1.088 nan 8.240 nan 0.000 0.510 155 C N 1.565 120.020 119.300 -1.408 0.000 2.539 155 C HA 0.868 5.328 4.460 0.001 0.000 0.392 155 C C 2.002 176.677 174.990 -0.526 0.000 1.269 155 C CA -0.066 58.283 59.018 -1.116 0.000 2.250 155 C CB -0.422 27.054 27.740 -0.441 0.000 2.584 155 C HN 0.914 nan 8.230 nan 0.000 0.589 156 A N 2.610 125.266 122.820 -0.273 0.000 2.119 156 A HA 0.437 4.758 4.320 0.001 0.000 0.216 156 A C 1.922 179.437 177.584 -0.115 0.000 1.152 156 A CA 1.425 53.374 52.037 -0.148 0.000 0.708 156 A CB -0.964 18.019 19.000 -0.029 0.000 0.805 156 A HN 2.794 nan 8.150 nan 0.000 0.460 157 A N -1.528 121.266 122.820 -0.043 0.000 2.905 157 A HA -0.172 4.149 4.320 0.001 0.000 0.260 157 A C 0.305 177.859 177.584 -0.049 0.000 1.398 157 A CA 0.763 52.794 52.037 -0.011 0.000 0.840 157 A CB -2.712 16.262 19.000 -0.042 0.000 1.059 157 A HN 0.557 nan 8.150 nan 0.000 0.647 158 I N -0.725 119.840 120.570 -0.008 0.000 2.752 158 I HA 0.306 4.477 4.170 0.001 0.000 0.289 158 I C 1.696 177.793 176.117 -0.034 0.000 1.197 158 I CA 1.842 63.151 61.300 0.015 0.000 1.432 158 I CB 0.417 38.484 38.000 0.110 0.000 1.359 158 I HN 1.259 nan 8.210 nan 0.000 0.571 159 G N 3.766 112.567 108.800 0.002 0.000 2.238 159 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 159 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 159 G C 0.391 175.257 174.900 -0.056 0.000 0.996 159 G CA 0.094 45.205 45.100 0.019 0.000 0.632 159 G HN 0.736 nan 8.290 nan 0.000 0.503 160 E N -1.095 119.048 120.200 -0.095 0.000 3.070 160 E HA -0.272 4.079 4.350 0.001 0.000 0.285 160 E C 0.301 176.858 176.600 -0.072 0.000 0.972 160 E CA 0.821 57.181 56.400 -0.068 0.000 0.915 160 E CB -1.801 27.873 29.700 -0.042 0.000 1.466 160 E HN 0.990 nan 8.360 nan 0.000 0.432 161 H N 1.141 120.057 119.070 -0.256 0.000 3.070 161 H HA 0.003 4.560 4.556 0.001 0.000 0.313 161 H C -1.056 174.206 175.328 -0.109 0.000 0.997 161 H CA -0.638 55.277 56.048 -0.222 0.000 1.438 161 H CB 0.976 30.466 29.762 -0.454 0.000 1.455 161 H HN -0.093 nan 8.280 nan 0.000 0.575 162 P HA -0.161 nan 4.420 nan 0.000 0.218 162 P C 0.619 177.989 177.300 0.117 0.000 1.149 162 P CA 1.057 64.204 63.100 0.078 0.000 0.817 162 P CB 0.444 32.147 31.700 0.004 0.000 0.785 163 D N -1.132 119.411 120.400 0.238 0.000 2.144 163 D HA -0.137 4.504 4.640 0.001 0.000 0.200 163 D C 2.065 178.347 176.300 -0.030 0.000 0.978 163 D CA 1.024 54.890 54.000 -0.224 0.000 0.833 163 D CB -0.781 39.616 40.800 -0.673 0.000 0.961 163 D HN 0.416 nan 8.370 nan 0.000 0.470 164 H N 0.634 119.607 119.070 -0.161 0.000 2.357 164 H HA -0.012 4.545 4.556 0.001 0.000 0.301 164 H C 1.863 177.120 175.328 -0.118 0.000 1.082 164 H CA 0.796 56.747 56.048 -0.161 0.000 1.342 164 H CB 0.336 29.990 29.762 -0.180 0.000 1.389 164 H HN 0.262 nan 8.280 nan 0.000 0.511 165 E N 0.814 121.050 120.200 0.061 0.000 2.077 165 E HA -0.141 4.210 4.350 0.001 0.000 0.193 165 E C 2.482 179.063 176.600 -0.031 0.000 0.989 165 E CA 0.742 57.135 56.400 -0.012 0.000 0.800 165 E CB -0.008 29.693 29.700 0.001 0.000 0.746 165 E HN 0.392 nan 8.360 nan 0.000 0.452 166 A N 0.809 123.644 122.820 0.025 0.000 1.902 166 A HA -0.175 4.146 4.320 0.001 0.000 0.217 166 A C 2.378 179.946 177.584 -0.025 0.000 1.181 166 A CA 1.864 53.927 52.037 0.044 0.000 0.623 166 A CB -0.839 18.258 19.000 0.162 0.000 0.818 166 A HN 0.173 nan 8.150 nan 0.000 0.443 167 T N -0.577 113.970 114.554 -0.012 0.000 2.674 167 T HA -0.154 4.197 4.350 0.001 0.000 0.265 167 T C 2.141 176.718 174.700 -0.203 0.000 1.039 167 T CA 1.389 63.421 62.100 -0.114 0.000 1.150 167 T CB -0.280 68.505 68.868 -0.138 0.000 0.864 167 T HN 0.512 nan 8.240 nan 0.000 0.427 168 R N 1.194 121.556 120.500 -0.229 0.000 2.073 168 R HA -0.152 4.188 4.340 0.001 0.000 0.234 168 R C 1.710 177.774 176.300 -0.393 0.000 1.134 168 R CA 2.046 57.961 56.100 -0.310 0.000 0.952 168 R CB -0.621 29.509 30.300 -0.283 0.000 0.850 168 R HN 0.299 nan 8.270 nan 0.000 0.433 169 D N 0.518 120.688 120.400 -0.384 0.000 2.097 169 D HA -0.106 4.535 4.640 0.001 0.000 0.195 169 D C 1.823 177.659 176.300 -0.774 0.000 0.989 169 D CA 1.677 55.291 54.000 -0.644 0.000 0.827 169 D CB -0.401 40.158 40.800 -0.401 0.000 0.966 169 D HN 0.387 nan 8.370 nan 0.000 0.456 170 A N 1.004 123.620 122.820 -0.341 0.000 1.908 170 A HA -0.080 4.241 4.320 0.001 0.000 0.218 170 A C 2.306 179.790 177.584 -0.168 0.000 1.181 170 A CA 2.365 54.312 52.037 -0.150 0.000 0.627 170 A CB -0.795 18.155 19.000 -0.083 0.000 0.818 170 A HN 0.242 nan 8.150 nan 0.000 0.445 171 A N -0.288 122.396 122.820 -0.226 0.000 1.902 171 A HA -0.028 4.293 4.320 0.001 0.000 0.217 171 A C 2.173 179.618 177.584 -0.231 0.000 1.181 171 A CA 1.456 53.384 52.037 -0.182 0.000 0.623 171 A CB -0.580 18.298 19.000 -0.202 0.000 0.818 171 A HN 0.480 nan 8.150 nan 0.000 0.443 172 L N -1.702 119.249 121.223 -0.453 0.000 2.017 172 L HA -0.188 4.153 4.340 0.001 0.000 0.208 172 L C 2.593 179.290 176.870 -0.289 0.000 1.073 172 L CA 1.566 56.038 54.840 -0.613 0.000 0.745 172 L CB -0.703 40.627 42.059 -1.214 0.000 0.894 172 L HN 0.480 nan 8.230 nan 0.000 0.432 173 F N -0.177 119.701 119.950 -0.120 0.000 2.113 173 F HA -0.204 4.323 4.527 0.001 0.000 0.297 173 F C 2.714 178.578 175.800 0.107 0.000 1.103 173 F CA 0.508 58.561 58.000 0.088 0.000 1.248 173 F CB -0.482 38.557 39.000 0.065 0.000 0.999 173 F HN 0.049 nan 8.300 nan 0.000 0.475 174 A N 0.622 123.568 122.820 0.210 0.000 1.877 174 A HA -0.221 4.100 4.320 0.001 0.000 0.216 174 A C 2.225 179.881 177.584 0.119 0.000 1.186 174 A CA 2.384 54.501 52.037 0.134 0.000 0.620 174 A CB -1.445 17.602 19.000 0.077 0.000 0.822 174 A HN 0.438 nan 8.150 nan 0.000 0.443 175 T N -3.120 111.496 114.554 0.102 0.000 2.867 175 T HA -0.198 4.152 4.350 0.001 0.000 0.268 175 T C 1.837 176.650 174.700 0.188 0.000 1.057 175 T CA 1.590 63.754 62.100 0.107 0.000 1.136 175 T CB -0.712 68.194 68.868 0.063 0.000 0.874 175 T HN 0.690 nan 8.240 nan 0.000 0.466 176 H N 1.313 120.479 119.070 0.161 0.000 2.357 176 H HA -0.014 4.542 4.556 0.001 0.000 0.301 176 H C 2.111 177.525 175.328 0.145 0.000 1.082 176 H CA 1.568 57.747 56.048 0.218 0.000 1.342 176 H CB 0.064 30.076 29.762 0.417 0.000 1.389 176 H HN 0.549 nan 8.280 nan 0.000 0.511 177 E N 0.166 120.392 120.200 0.043 0.000 2.107 177 E HA -0.090 4.261 4.350 0.001 0.000 0.191 177 E C 1.775 178.359 176.600 -0.027 0.000 0.982 177 E CA 0.517 56.883 56.400 -0.056 0.000 0.809 177 E CB 0.267 29.977 29.700 0.017 0.000 0.756 177 E HN 0.261 nan 8.360 nan 0.000 0.459 178 K N 0.673 121.088 120.400 0.025 0.000 2.404 178 K HA 0.029 4.350 4.320 0.001 0.000 0.194 178 K C 0.199 176.816 176.600 0.028 0.000 1.023 178 K CA -0.014 56.288 56.287 0.024 0.000 1.094 178 K CB 0.070 32.593 32.500 0.039 0.000 0.841 178 K HN 0.015 nan 8.250 nan 0.000 0.523 179 N N 0.699 119.420 118.700 0.035 0.000 2.738 179 N HA -0.160 4.580 4.740 0.001 0.000 0.249 179 N C -1.395 174.151 175.510 0.060 0.000 1.047 179 N CA 0.345 53.425 53.050 0.050 0.000 0.707 179 N CB -1.246 37.254 38.487 0.023 0.000 0.937 179 N HN -0.108 nan 8.380 nan 0.000 0.545 180 V N 0.808 120.767 119.914 0.075 0.000 2.513 180 V HA 0.552 4.673 4.120 0.001 0.000 0.299 180 V C -1.819 174.321 176.094 0.078 0.000 1.035 180 V CA -1.519 60.822 62.300 0.068 0.000 0.889 180 V CB 1.856 33.719 31.823 0.066 0.000 0.988 180 V HN 0.093 nan 8.190 nan 0.000 0.440 181 P HA 0.222 nan 4.420 nan 0.000 0.268 181 P C -0.892 176.440 177.300 0.055 0.000 1.205 181 P CA 0.189 63.330 63.100 0.068 0.000 0.771 181 P CB 0.872 32.608 31.700 0.061 0.000 0.858 182 V N 4.101 124.040 119.914 0.042 0.000 2.841 182 V HA 0.577 4.698 4.120 0.001 0.000 0.310 182 V C -0.783 175.304 176.094 -0.011 0.000 1.090 182 V CA -0.720 61.580 62.300 -0.001 0.000 0.930 182 V CB 2.062 33.864 31.823 -0.035 0.000 1.014 182 V HN 0.457 nan 8.190 nan 0.000 0.425 183 R N 4.798 125.269 120.500 -0.048 0.000 2.837 183 R HA 0.732 5.073 4.340 0.001 0.000 0.271 183 R C -1.626 174.599 176.300 -0.125 0.000 0.993 183 R CA -0.860 55.218 56.100 -0.038 0.000 0.931 183 R CB 2.336 32.624 30.300 -0.020 0.000 1.206 183 R HN 0.591 nan 8.270 nan 0.000 0.474 184 L N 1.657 122.852 121.223 -0.047 0.000 2.346 184 L HA 0.563 4.903 4.340 0.001 0.000 0.276 184 L C -0.784 176.124 176.870 0.064 0.000 1.006 184 L CA -0.955 53.803 54.840 -0.137 0.000 0.817 184 L CB 1.079 43.096 42.059 -0.071 0.000 1.272 184 L HN 0.608 nan 8.230 nan 0.000 0.421 185 W N 1.061 122.375 121.300 0.022 0.000 2.359 185 W HA 0.476 5.137 4.660 0.001 0.000 0.344 185 W C 0.052 176.718 176.519 0.246 0.000 1.170 185 W CA -1.285 56.087 57.345 0.046 0.000 1.296 185 W CB 0.229 29.656 29.460 -0.055 0.000 1.197 185 W HN 0.494 nan 8.180 nan 0.000 0.618 186 E N 1.870 122.429 120.200 0.598 0.000 2.220 186 E HA -0.003 4.348 4.350 0.001 0.000 0.272 186 E C -0.697 176.231 176.600 0.547 0.000 1.099 186 E CA -0.334 56.421 56.400 0.592 0.000 0.907 186 E CB 0.154 30.100 29.700 0.411 0.000 1.022 186 E HN 0.386 nan 8.360 nan 0.000 0.428 187 D N 4.377 125.095 120.400 0.530 0.000 2.472 187 D HA 0.079 4.720 4.640 0.001 0.000 0.248 187 D C -0.470 176.065 176.300 0.392 0.000 1.174 187 D CA 0.577 54.881 54.000 0.506 0.000 0.883 187 D CB 0.429 41.455 40.800 0.375 0.000 1.149 187 D HN 0.306 nan 8.370 nan 0.000 0.488 188 L N 4.630 126.043 121.223 0.317 0.000 2.342 188 L HA 0.403 4.743 4.340 0.001 0.000 0.271 188 L C -1.575 175.412 176.870 0.194 0.000 1.008 188 L CA -1.816 53.135 54.840 0.185 0.000 0.818 188 L CB 2.319 44.426 42.059 0.080 0.000 1.296 188 L HN 0.312 nan 8.230 nan 0.000 0.427 189 P HA 0.007 nan 4.420 nan 0.000 0.257 189 P C 0.773 178.115 177.300 0.071 0.000 1.281 189 P CA 0.272 63.365 63.100 -0.011 0.000 0.826 189 P CB 0.107 31.792 31.700 -0.026 0.000 1.237 190 Y N 1.549 121.936 120.300 0.144 0.000 2.193 190 Y HA -0.167 4.384 4.550 0.002 0.000 0.285 190 Y C 2.760 178.749 175.900 0.148 0.000 1.166 190 Y CA 1.664 59.884 58.100 0.200 0.000 1.181 190 Y CB -1.587 36.952 38.460 0.131 0.000 0.976 190 Y HN 0.029 nan 8.280 nan 0.000 0.520 191 A N -0.566 122.369 122.820 0.192 0.000 2.172 191 A HA -0.041 4.279 4.320 0.001 0.000 0.216 191 A C 2.223 179.765 177.584 -0.070 0.000 1.154 191 A CA 1.210 53.301 52.037 0.089 0.000 0.701 191 A CB -0.925 18.132 19.000 0.096 0.000 0.789 191 A HN 0.294 nan 8.150 nan 0.000 0.465 192 V N -1.663 118.077 119.914 -0.290 0.000 2.809 192 V HA -0.148 3.973 4.120 0.001 0.000 0.256 192 V C 1.551 177.302 176.094 -0.571 0.000 1.080 192 V CA 1.579 63.568 62.300 -0.518 0.000 1.102 192 V CB -0.842 30.475 31.823 -0.844 0.000 0.705 192 V HN 0.647 nan 8.190 nan 0.000 0.475 193 F N -1.087 118.884 119.950 0.034 0.000 2.682 193 F HA 0.425 4.953 4.527 0.001 0.000 0.308 193 F C 0.808 176.642 175.800 0.056 0.000 1.093 193 F CA -0.363 57.659 58.000 0.036 0.000 1.244 193 F CB 0.242 39.245 39.000 0.006 0.000 1.052 193 F HN -0.049 nan 8.300 nan 0.000 0.573 194 K N -0.365 120.157 120.400 0.202 0.000 2.350 194 K HA 0.364 4.685 4.320 0.001 0.000 0.241 194 K C 1.162 177.833 176.600 0.118 0.000 0.994 194 K CA -0.065 56.314 56.287 0.154 0.000 0.839 194 K CB 1.497 34.091 32.500 0.157 0.000 1.244 194 K HN -0.133 nan 8.250 nan 0.000 0.443 195 S N -0.287 115.466 115.700 0.089 0.000 2.383 195 S HA 0.013 4.483 4.470 0.001 0.000 0.227 195 S C 1.371 176.020 174.600 0.083 0.000 1.026 195 S CA 1.388 59.633 58.200 0.074 0.000 0.981 195 S CB -0.365 62.864 63.200 0.048 0.000 0.818 195 S HN 0.953 nan 8.310 nan 0.000 0.472 196 G N 0.715 109.558 108.800 0.071 0.000 2.253 196 G HA2 0.012 3.973 3.960 0.001 0.000 0.209 196 G HA3 0.012 3.973 3.960 0.001 0.000 0.209 196 G C 0.254 175.127 174.900 -0.044 0.000 0.997 196 G CA -0.044 45.095 45.100 0.065 0.000 0.640 196 G HN 1.309 nan 8.290 nan 0.000 0.496 197 A N 0.289 123.083 122.820 -0.043 0.000 2.462 197 A HA 0.726 5.047 4.320 0.001 0.000 0.243 197 A C 0.648 178.169 177.584 -0.106 0.000 1.076 197 A CA 0.675 52.656 52.037 -0.093 0.000 0.773 197 A CB 0.591 19.559 19.000 -0.054 0.000 1.010 197 A HN 1.928 nan 8.150 nan 0.000 0.493 198 V N -0.170 119.653 119.914 -0.153 0.000 3.040 198 V HA 0.683 4.804 4.120 0.001 0.000 0.312 198 V C -0.608 175.420 176.094 -0.110 0.000 1.115 198 V CA -0.957 61.265 62.300 -0.130 0.000 0.998 198 V CB 1.878 33.599 31.823 -0.169 0.000 1.042 198 V HN 0.847 nan 8.190 nan 0.000 0.433 199 E N 2.798 122.950 120.200 -0.080 0.000 2.073 199 E HA 0.558 4.909 4.350 0.001 0.000 0.269 199 E C -0.944 175.624 176.600 -0.055 0.000 0.917 199 E CA -0.426 55.942 56.400 -0.055 0.000 0.757 199 E CB 1.742 31.424 29.700 -0.030 0.000 1.111 199 E HN 0.573 nan 8.360 nan 0.000 0.410 200 L N 3.726 124.920 121.223 -0.049 0.000 2.456 200 L HA 0.392 4.733 4.340 0.001 0.000 0.257 200 L C -1.887 175.008 176.870 0.042 0.000 1.162 200 L CA -2.128 52.688 54.840 -0.041 0.000 0.808 200 L CB -0.073 41.969 42.059 -0.029 0.000 1.136 200 L HN 0.263 nan 8.230 nan 0.000 0.466 201 P HA 0.017 nan 4.420 nan 0.000 0.269 201 P C -0.925 176.551 177.300 0.292 0.000 1.215 201 P CA -0.406 62.828 63.100 0.223 0.000 0.780 201 P CB 0.281 32.182 31.700 0.336 0.000 0.898 202 Q N 0.951 120.874 119.800 0.206 0.000 2.315 202 Q HA 0.199 4.540 4.340 0.001 0.000 0.289 202 Q C 1.484 177.507 176.000 0.039 0.000 1.044 202 Q CA 1.660 57.525 55.803 0.103 0.000 0.920 202 Q CB -0.108 28.663 28.738 0.055 0.000 1.214 202 Q HN 0.913 nan 8.270 nan 0.000 0.392 203 G N 1.864 110.618 108.800 -0.077 0.000 2.194 203 G HA2 -0.244 3.716 3.960 0.001 0.000 0.236 203 G HA3 -0.244 3.716 3.960 0.001 0.000 0.236 203 G C -0.306 174.306 174.900 -0.481 0.000 0.987 203 G CA -0.343 44.576 45.100 -0.302 0.000 0.635 203 G HN 0.434 nan 8.290 nan 0.000 0.520 204 F N 1.022 120.933 119.950 -0.064 0.000 2.522 204 F HA 0.847 5.375 4.527 0.002 0.000 0.324 204 F C 0.708 176.464 175.800 -0.073 0.000 1.077 204 F CA -0.564 57.385 58.000 -0.085 0.000 0.944 204 F CB 1.831 40.771 39.000 -0.099 0.000 1.175 204 F HN 0.418 nan 8.300 nan 0.000 0.468 205 R N 1.666 122.237 120.500 0.118 0.000 2.764 205 R HA 0.716 5.056 4.340 0.001 0.000 0.270 205 R C -2.201 174.114 176.300 0.026 0.000 1.014 205 R CA -1.045 55.078 56.100 0.038 0.000 0.904 205 R CB 1.344 31.649 30.300 0.009 0.000 1.236 205 R HN 0.609 nan 8.270 nan 0.000 0.466 206 L N 1.675 122.881 121.223 -0.028 0.000 2.326 206 L HA 0.456 4.796 4.340 0.001 0.000 0.278 206 L C 0.944 177.848 176.870 0.056 0.000 1.092 206 L CA -0.280 54.550 54.840 -0.016 0.000 0.810 206 L CB 1.312 43.254 42.059 -0.194 0.000 1.153 206 L HN 0.949 nan 8.230 nan 0.000 0.439 207 G N 1.559 110.434 108.800 0.125 0.000 2.509 207 G HA2 0.255 4.216 3.960 0.001 0.000 0.269 207 G HA3 0.255 4.216 3.960 0.001 0.000 0.269 207 G C -0.339 174.690 174.900 0.215 0.000 1.416 207 G CA -0.498 44.683 45.100 0.134 0.000 1.052 207 G HN 0.560 nan 8.290 nan 0.000 0.542 208 S N -0.120 115.678 115.700 0.164 0.000 2.549 208 S HA 0.452 4.922 4.470 0.001 0.000 0.283 208 S C 0.768 175.465 174.600 0.160 0.000 1.320 208 S CA -0.137 58.162 58.200 0.165 0.000 1.058 208 S CB 1.012 64.267 63.200 0.091 0.000 0.882 208 S HN 0.905 nan 8.310 nan 0.000 0.498 209 A N 2.294 125.191 122.820 0.127 0.000 2.483 209 A HA 0.324 4.645 4.320 0.001 0.000 0.238 209 A C 0.094 177.576 177.584 -0.171 0.000 1.070 209 A CA -0.314 51.581 52.037 -0.236 0.000 0.770 209 A CB 0.088 18.871 19.000 -0.362 0.000 1.008 209 A HN 0.799 nan 8.150 nan 0.000 0.497 210 D N 0.535 120.792 120.400 -0.238 0.000 2.278 210 D HA 0.484 5.125 4.640 0.001 0.000 0.245 210 D C -1.108 175.088 176.300 -0.173 0.000 1.052 210 D CA -0.234 53.685 54.000 -0.134 0.000 0.834 210 D CB 1.521 42.282 40.800 -0.065 0.000 1.194 210 D HN 0.210 nan 8.370 nan 0.000 0.481 211 V N 3.984 123.827 119.914 -0.118 0.000 2.334 211 V HA 0.340 4.461 4.120 0.001 0.000 0.281 211 V C 0.415 176.468 176.094 -0.069 0.000 1.016 211 V CA -0.796 61.436 62.300 -0.114 0.000 0.832 211 V CB 0.863 32.621 31.823 -0.109 0.000 0.999 211 V HN 0.750 nan 8.190 nan 0.000 0.439 212 S N 4.010 119.678 115.700 -0.054 0.000 2.593 212 S HA 0.496 4.967 4.470 0.001 0.000 0.269 212 S C 0.172 174.745 174.600 -0.045 0.000 1.334 212 S CA -0.336 57.849 58.200 -0.026 0.000 1.015 212 S CB 1.183 64.387 63.200 0.007 0.000 0.912 212 S HN 1.010 nan 8.310 nan 0.000 0.541 213 S N 0.672 116.358 115.700 -0.023 0.000 2.707 213 S HA 0.594 5.065 4.470 0.001 0.000 0.312 213 S C -0.292 174.307 174.600 -0.001 0.000 1.116 213 S CA -0.702 57.487 58.200 -0.017 0.000 1.078 213 S CB 0.326 63.520 63.200 -0.010 0.000 0.997 213 S HN 1.420 nan 8.310 nan 0.000 0.477 214 V N 0.331 120.255 119.914 0.017 0.000 2.850 214 V HA 0.633 4.754 4.120 0.001 0.000 0.315 214 V C 0.010 176.114 176.094 0.016 0.000 1.064 214 V CA -1.227 61.085 62.300 0.020 0.000 0.979 214 V CB 0.918 32.764 31.823 0.038 0.000 1.039 214 V HN 0.821 nan 8.190 nan 0.000 0.452 215 K N 2.589 122.985 120.400 -0.008 0.000 2.336 215 K HA 0.235 4.556 4.320 0.001 0.000 0.262 215 K C -1.662 174.914 176.600 -0.040 0.000 0.992 215 K CA -0.915 55.359 56.287 -0.021 0.000 0.927 215 K CB 0.463 32.945 32.500 -0.030 0.000 0.956 215 K HN 0.533 nan 8.250 nan 0.000 0.495 216 P HA -0.124 nan 4.420 nan 0.000 0.220 216 P C -0.283 176.941 177.300 -0.128 0.000 1.148 216 P CA 1.216 64.260 63.100 -0.095 0.000 0.803 216 P CB 0.210 31.864 31.700 -0.077 0.000 0.782 220 S N 1.371 116.834 115.700 -0.394 0.000 2.368 220 S HA -0.104 4.367 4.470 0.001 0.000 0.225 220 S C 1.526 176.058 174.600 -0.115 0.000 1.030 220 S CA 1.112 59.154 58.200 -0.264 0.000 0.999 220 S CB -0.116 62.985 63.200 -0.164 0.000 0.844 220 S HN 0.297 nan 8.310 nan 0.000 0.459 221 Q N 1.209 120.959 119.800 -0.083 0.000 2.096 221 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 221 Q C 2.265 178.317 176.000 0.086 0.000 0.982 221 Q CA 1.288 57.097 55.803 0.009 0.000 0.850 221 Q CB -0.382 28.311 28.738 -0.075 0.000 0.901 221 Q HN 0.556 nan 8.270 nan 0.000 0.422 222 K N -0.193 120.220 120.400 0.022 0.000 2.026 222 K HA -0.135 4.186 4.320 0.001 0.000 0.208 222 K C 1.965 178.749 176.600 0.305 0.000 1.048 222 K CA 1.112 57.481 56.287 0.136 0.000 0.929 222 K CB -0.125 32.442 32.500 0.112 0.000 0.713 222 K HN 0.013 nan 8.250 nan 0.000 0.439 223 F N 2.063 121.958 119.950 -0.093 0.000 2.171 223 F HA -0.100 4.427 4.527 0.001 0.000 0.300 223 F C 2.423 178.127 175.800 -0.161 0.000 1.090 223 F CA 1.051 58.943 58.000 -0.179 0.000 1.293 223 F CB -0.847 37.813 39.000 -0.566 0.000 1.013 223 F HN 0.193 nan 8.300 nan 0.000 0.486 224 Q N -0.375 119.466 119.800 0.069 0.000 2.124 224 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 224 Q C 2.483 178.448 176.000 -0.058 0.000 0.977 224 Q CA 1.507 57.289 55.803 -0.034 0.000 0.850 224 Q CB -0.396 28.332 28.738 -0.016 0.000 0.901 224 Q HN 0.366 nan 8.270 nan 0.000 0.429 225 A N 0.240 123.118 122.820 0.096 0.000 1.898 225 A HA -0.127 4.194 4.320 0.001 0.000 0.216 225 A C 2.310 179.958 177.584 0.105 0.000 1.181 225 A CA 1.161 53.247 52.037 0.082 0.000 0.620 225 A CB -0.659 18.454 19.000 0.188 0.000 0.819 225 A HN 0.213 nan 8.150 nan 0.000 0.442 226 V N 0.405 120.463 119.914 0.241 0.000 2.392 226 V HA -0.290 3.831 4.120 0.001 0.000 0.249 226 V C 2.304 178.566 176.094 0.280 0.000 1.059 226 V CA 2.281 64.786 62.300 0.343 0.000 1.051 226 V CB -0.851 31.185 31.823 0.356 0.000 0.658 226 V HN 0.638 nan 8.190 nan 0.000 0.455 227 E N -0.381 119.942 120.200 0.206 0.000 2.265 227 E HA -0.217 4.133 4.350 0.001 0.000 0.196 227 E C 2.314 178.919 176.600 0.008 0.000 0.996 227 E CA 0.585 57.064 56.400 0.132 0.000 0.832 227 E CB -0.111 29.640 29.700 0.085 0.000 0.756 227 E HN 0.400 nan 8.360 nan 0.000 0.491 228 R N -0.186 120.255 120.500 -0.100 0.000 2.237 228 R HA -0.070 4.271 4.340 0.001 0.000 0.219 228 R C 0.325 176.472 176.300 -0.255 0.000 1.080 228 R CA 0.706 56.671 56.100 -0.226 0.000 0.995 228 R CB -0.165 29.923 30.300 -0.353 0.000 0.875 228 R HN 0.222 nan 8.270 nan 0.000 0.462 229 Y N 0.642 120.926 120.300 -0.028 0.000 2.830 229 Y HA 0.039 4.589 4.550 0.001 0.000 0.371 229 Y C 1.458 177.321 175.900 -0.062 0.000 1.246 229 Y CA -0.328 57.738 58.100 -0.058 0.000 1.890 229 Y CB -0.172 38.245 38.460 -0.070 0.000 1.995 229 Y HN 0.103 nan 8.280 nan 0.000 0.430 230 S N -1.441 114.287 115.700 0.048 0.000 2.400 230 S HA -0.273 4.198 4.470 0.001 0.000 0.232 230 S C 2.215 176.832 174.600 0.028 0.000 1.025 230 S CA 1.411 59.632 58.200 0.035 0.000 0.993 230 S CB -0.647 62.567 63.200 0.024 0.000 0.808 230 S HN 0.645 nan 8.310 nan 0.000 0.478 231 S N 0.970 116.673 115.700 0.005 0.000 2.419 231 S HA -0.052 4.419 4.470 0.001 0.000 0.233 231 S C 1.083 175.663 174.600 -0.034 0.000 1.016 231 S CA 0.379 58.564 58.200 -0.026 0.000 0.974 231 S CB -0.425 62.693 63.200 -0.137 0.000 0.786 231 S HN 0.496 nan 8.310 nan 0.000 0.492 235 L N 0.727 121.958 121.223 0.013 0.000 2.012 235 L HA -0.099 4.242 4.340 0.001 0.000 0.210 235 L C 2.075 178.903 176.870 -0.070 0.000 1.073 235 L CA 2.475 57.310 54.840 -0.008 0.000 0.748 235 L CB -0.454 41.661 42.059 0.092 0.000 0.891 235 L HN 0.377 nan 8.230 nan 0.000 0.431 236 L N -0.288 120.886 121.223 -0.082 0.000 2.156 236 L HA -0.102 4.239 4.340 0.001 0.000 0.208 236 L C 2.301 179.086 176.870 -0.142 0.000 1.095 236 L CA 1.334 56.093 54.840 -0.134 0.000 0.770 236 L CB -1.313 40.649 42.059 -0.162 0.000 0.914 236 L HN 0.385 nan 8.230 nan 0.000 0.439 237 N N -0.275 118.345 118.700 -0.133 0.000 2.354 237 N HA -0.024 4.716 4.740 0.001 0.000 0.179 237 N C 1.089 176.553 175.510 -0.076 0.000 1.021 237 N CA 0.889 53.864 53.050 -0.125 0.000 0.887 237 N CB 0.185 38.603 38.487 -0.115 0.000 0.974 237 N HN 0.381 nan 8.380 nan 0.000 0.437 242 N N 0.055 118.733 118.700 -0.037 0.000 2.475 242 N HA 0.026 4.767 4.740 0.001 0.000 0.272 242 N C 0.854 176.319 175.510 -0.074 0.000 1.482 242 N CA -0.482 52.555 53.050 -0.022 0.000 0.863 242 N CB -0.047 38.446 38.487 0.010 0.000 1.400 242 N HN 0.078 nan 8.380 nan 0.000 0.489 243 L N 0.182 121.284 121.223 -0.202 0.000 2.012 243 L HA 0.051 4.391 4.340 0.001 0.000 0.210 243 L C 1.092 177.741 176.870 -0.368 0.000 1.073 243 L CA 1.803 56.435 54.840 -0.346 0.000 0.748 243 L CB -0.828 40.879 42.059 -0.587 0.000 0.891 243 L HN 0.131 nan 8.230 nan 0.000 0.431 244 F N 0.494 120.326 119.950 -0.197 0.000 2.259 244 F HA -0.173 4.355 4.527 0.001 0.000 0.298 244 F C 2.337 178.104 175.800 -0.054 0.000 1.088 244 F CA 0.879 58.688 58.000 -0.318 0.000 1.358 244 F CB -0.325 38.454 39.000 -0.368 0.000 1.040 244 F HN 0.169 nan 8.300 nan 0.000 0.505 245 D N 0.231 120.722 120.400 0.151 0.000 2.117 245 D HA -0.133 4.508 4.640 0.001 0.000 0.197 245 D C 2.246 178.615 176.300 0.114 0.000 0.987 245 D CA 1.102 55.184 54.000 0.137 0.000 0.829 245 D CB -0.349 40.505 40.800 0.092 0.000 0.961 245 D HN 0.236 nan 8.370 nan 0.000 0.460 246 R N -0.019 120.513 120.500 0.054 0.000 2.092 246 R HA 0.030 4.371 4.340 0.001 0.000 0.231 246 R C 2.516 178.872 176.300 0.094 0.000 1.119 246 R CA 0.475 56.594 56.100 0.031 0.000 0.970 246 R CB -0.196 30.078 30.300 -0.043 0.000 0.864 246 R HN 0.218 nan 8.270 nan 0.000 0.440 247 L N 0.466 121.762 121.223 0.121 0.000 2.056 247 L HA -0.189 4.151 4.340 0.001 0.000 0.207 247 L C 1.769 178.916 176.870 0.461 0.000 1.078 247 L CA 1.091 56.094 54.840 0.271 0.000 0.749 247 L CB -0.446 41.770 42.059 0.261 0.000 0.901 247 L HN 0.150 nan 8.230 nan 0.000 0.433 248 D N -0.100 120.564 120.400 0.440 0.000 2.097 248 D HA -0.212 4.429 4.640 0.001 0.000 0.195 248 D C 2.067 178.524 176.300 0.262 0.000 0.989 248 D CA 1.212 55.463 54.000 0.419 0.000 0.827 248 D CB 0.015 41.009 40.800 0.324 0.000 0.966 248 D HN 0.207 nan 8.370 nan 0.000 0.456 249 E N 0.123 120.437 120.200 0.190 0.000 2.110 249 E HA -0.210 4.141 4.350 0.001 0.000 0.193 249 E C 1.938 178.602 176.600 0.107 0.000 0.988 249 E CA 1.319 57.790 56.400 0.118 0.000 0.804 249 E CB -0.314 29.436 29.700 0.084 0.000 0.745 249 E HN 0.392 nan 8.360 nan 0.000 0.458 250 H N -0.549 118.554 119.070 0.054 0.000 2.321 250 H HA 0.033 4.590 4.556 0.001 0.000 0.300 250 H C 1.775 177.108 175.328 0.009 0.000 1.087 250 H CA 2.223 58.285 56.048 0.023 0.000 1.319 250 H CB -0.329 29.448 29.762 0.025 0.000 1.379 250 H HN 0.237 nan 8.280 nan 0.000 0.501 251 A N 0.352 123.213 122.820 0.068 0.000 1.930 251 A HA -0.154 4.167 4.320 0.001 0.000 0.217 251 A C 2.359 179.896 177.584 -0.078 0.000 1.175 251 A CA 1.657 53.641 52.037 -0.088 0.000 0.627 251 A CB -0.515 18.369 19.000 -0.193 0.000 0.815 251 A HN 0.404 nan 8.150 nan 0.000 0.443 252 R N 0.201 120.698 120.500 -0.006 0.000 2.081 252 R HA -0.143 4.198 4.340 0.001 0.000 0.235 252 R C 2.178 178.441 176.300 -0.062 0.000 1.131 252 R CA 2.208 58.300 56.100 -0.013 0.000 0.960 252 R CB -0.638 29.677 30.300 0.024 0.000 0.856 252 R HN 0.686 nan 8.270 nan 0.000 0.436 253 Q N -0.426 119.319 119.800 -0.092 0.000 2.124 253 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 253 Q C 1.399 177.315 176.000 -0.140 0.000 0.977 253 Q CA 1.370 57.103 55.803 -0.118 0.000 0.850 253 Q CB -0.089 28.567 28.738 -0.138 0.000 0.901 253 Q HN 0.379 nan 8.270 nan 0.000 0.429 254 N N -0.222 118.367 118.700 -0.185 0.000 2.457 254 N HA 0.030 4.770 4.740 0.001 0.000 0.180 254 N C -0.247 175.203 175.510 -0.100 0.000 1.050 254 N CA 0.678 53.636 53.050 -0.154 0.000 0.906 254 N CB 0.672 39.042 38.487 -0.195 0.000 0.968 254 N HN 0.088 nan 8.380 nan 0.000 0.445 255 A N 0.671 123.438 122.820 -0.087 0.000 3.156 255 A HA 0.338 4.658 4.320 0.001 0.000 0.311 255 A C -1.907 175.650 177.584 -0.046 0.000 1.129 255 A CA -0.868 51.142 52.037 -0.046 0.000 0.809 255 A CB 0.927 19.904 19.000 -0.038 0.000 1.257 255 A HN -0.130 nan 8.150 nan 0.000 0.491 256 P HA -0.171 nan 4.420 nan 0.000 0.225 256 P C 0.594 177.791 177.300 -0.171 0.000 1.148 256 P CA 1.122 64.129 63.100 -0.155 0.000 0.779 256 P CB -0.052 31.508 31.700 -0.232 0.000 0.780 257 H N -0.274 118.789 119.070 -0.013 0.000 2.553 257 H HA 0.268 4.825 4.556 0.001 0.000 0.269 257 H C 1.385 176.711 175.328 -0.004 0.000 1.011 257 H CA 1.143 57.186 56.048 -0.008 0.000 1.150 257 H CB -0.272 29.484 29.762 -0.010 0.000 1.339 257 H HN 0.197 nan 8.280 nan 0.000 0.604 258 G N -0.646 108.201 108.800 0.078 0.000 2.663 258 G HA2 0.208 4.169 3.960 0.001 0.000 0.686 258 G HA3 0.208 4.169 3.960 0.001 0.000 0.686 258 G C -0.101 174.831 174.900 0.053 0.000 1.288 258 G CA -0.369 44.766 45.100 0.058 0.000 0.836 258 G HN 0.778 nan 8.290 nan 0.000 0.584 259 G N -1.276 107.556 108.800 0.053 0.000 2.879 259 G HA2 0.327 4.288 3.960 0.001 0.000 0.686 259 G HA3 0.327 4.288 3.960 0.001 0.000 0.686 259 G C -0.347 174.598 174.900 0.074 0.000 1.115 259 G CA 0.342 45.475 45.100 0.056 0.000 0.770 259 G HN 2.159 nan 8.290 nan 0.000 0.601 260 Y N 1.538 121.819 120.300 -0.031 0.000 2.326 260 Y HA 0.583 5.134 4.550 0.001 0.000 0.333 260 Y C 1.013 176.905 175.900 -0.013 0.000 1.240 260 Y CA 1.287 59.371 58.100 -0.027 0.000 1.365 260 Y CB 1.405 39.810 38.460 -0.091 0.000 1.289 260 Y HN 1.358 nan 8.280 nan 0.000 0.548 261 G N 3.214 111.541 108.800 -0.788 0.000 2.559 261 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 261 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 261 G C -1.971 172.634 174.900 -0.492 0.000 1.424 261 G CA -1.024 43.813 45.100 -0.437 0.000 0.786 261 G HN 0.542 nan 8.290 nan 0.000 0.485 262 E N -0.605 119.487 120.200 -0.180 0.000 2.293 262 E HA 0.555 4.906 4.350 0.001 0.000 0.270 262 E C -1.031 175.549 176.600 -0.034 0.000 0.879 262 E CA -0.716 55.657 56.400 -0.045 0.000 0.756 262 E CB 2.493 32.264 29.700 0.119 0.000 1.208 262 E HN 0.318 nan 8.360 nan 0.000 0.428 263 T N 1.953 116.468 114.554 -0.066 0.000 2.799 263 T HA 0.473 4.824 4.350 0.001 0.000 0.286 263 T C -0.235 174.260 174.700 -0.341 0.000 0.973 263 T CA -0.535 61.403 62.100 -0.270 0.000 1.035 263 T CB 0.877 69.517 68.868 -0.381 0.000 0.932 263 T HN 0.584 nan 8.240 nan 0.000 0.469 264 T N 0.074 114.375 114.554 -0.423 0.000 2.896 264 T HA 0.701 5.051 4.350 0.001 0.000 0.297 264 T C -1.465 172.991 174.700 -0.406 0.000 1.108 264 T CA -0.995 60.931 62.100 -0.289 0.000 1.004 264 T CB 1.626 70.465 68.868 -0.049 0.000 1.159 264 T HN 0.582 nan 8.240 nan 0.000 0.499 265 W N 1.445 122.753 121.300 0.014 0.000 2.819 265 W HA 0.440 5.100 4.660 0.000 0.000 0.337 265 W C -2.674 173.836 176.519 -0.015 0.000 1.077 265 W CA -2.438 54.910 57.345 0.005 0.000 1.226 265 W CB 2.080 31.539 29.460 -0.001 0.000 1.419 265 W HN 0.522 nan 8.180 nan 0.000 0.502 266 P HA 0.201 nan 4.420 nan 0.000 0.278 266 P C -0.594 176.779 177.300 0.121 0.000 1.238 266 P CA -0.092 63.084 63.100 0.128 0.000 0.794 266 P CB 1.827 33.589 31.700 0.102 0.000 0.955 267 V N 3.473 123.432 119.914 0.075 0.000 2.398 267 V HA 0.389 4.510 4.120 0.001 0.000 0.286 267 V C 0.825 176.984 176.094 0.110 0.000 1.026 267 V CA -0.502 61.839 62.300 0.070 0.000 0.868 267 V CB 1.296 33.123 31.823 0.006 0.000 0.982 267 V HN 0.509 nan 8.190 nan 0.000 0.443 268 V N 2.891 122.873 119.914 0.113 0.000 3.155 268 V HA 0.750 4.871 4.120 0.001 0.000 0.313 268 V C -0.325 175.799 176.094 0.050 0.000 1.162 268 V CA -1.321 61.033 62.300 0.089 0.000 1.048 268 V CB 2.217 34.075 31.823 0.057 0.000 1.092 268 V HN 0.675 nan 8.190 nan 0.000 0.447 269 R N 1.306 121.786 120.500 -0.034 0.000 2.390 269 R HA 0.493 4.834 4.340 0.001 0.000 0.291 269 R C 0.221 176.458 176.300 -0.104 0.000 1.070 269 R CA -0.078 55.921 56.100 -0.168 0.000 1.014 269 R CB 1.060 31.247 30.300 -0.187 0.000 1.007 269 R HN 0.909 nan 8.270 nan 0.000 0.466 270 S N 1.805 117.425 115.700 -0.134 0.000 2.579 270 S HA 0.008 4.479 4.470 0.001 0.000 0.275 270 S C -0.111 174.449 174.600 -0.067 0.000 1.345 270 S CA -0.422 57.731 58.200 -0.078 0.000 1.031 270 S CB 0.395 63.546 63.200 -0.081 0.000 0.892 270 S HN 0.336 nan 8.310 nan 0.000 0.529 271 D N 2.071 122.447 120.400 -0.040 0.000 2.449 271 D HA 0.076 4.717 4.640 0.001 0.000 0.236 271 D C 0.364 176.642 176.300 -0.037 0.000 1.149 271 D CA 0.540 54.521 54.000 -0.031 0.000 0.878 271 D CB 0.151 40.940 40.800 -0.018 0.000 1.198 271 D HN 0.474 nan 8.370 nan 0.000 0.446 272 D N -0.097 120.284 120.400 -0.032 0.000 2.981 272 D HA -0.155 4.485 4.640 0.001 0.000 0.223 272 D C -0.367 175.907 176.300 -0.044 0.000 1.151 272 D CA 0.890 54.871 54.000 -0.031 0.000 0.827 272 D CB -1.190 39.595 40.800 -0.025 0.000 1.101 272 D HN 0.177 nan 8.370 nan 0.000 0.426 273 S N 0.000 115.663 115.700 -0.062 0.000 2.498 273 S HA 0.000 4.471 4.470 0.001 0.000 0.327 273 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 273 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517