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 1hzo_1_A DATA FIRST_RESID 27 DATA SEQUENCE NTIEEQLNTL EKYSQGRLGV ALINTEDNSQ IXTYRGEERF AMASTSKVMA DATA SEQUENCE VAAVLKASEK QAGLLDKNIT IKKSDLVAYS PITEKHLTTG MTLAELSAAT DATA SEQUENCE LQYSDNTAMN KILDYLGGPA KVTQFARSIN DVTYRLDRKE PELNTAIHGD DATA SEQUENCE PRDTTSPIAM AKSLQALTLG DALGQSQRQQ LVTWLKGNTT GDNSIKAGLP DATA SEQUENCE KHWVVGDKTG SGXDYGTTND IAVIWPXENH APLILVVYFT QQEQNAKYRK DATA SEQUENCE DIIAKAAEIV TKEISNS 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.522 175.510 0.020 0.000 1.280 27 N CA 0.000 53.065 53.050 0.024 0.000 0.885 27 N CB 0.000 38.500 38.487 0.022 0.000 1.341 28 T N 0.104 114.665 114.554 0.011 0.000 2.812 28 T HA 0.134 4.484 4.350 -0.000 0.000 0.264 28 T C 1.616 176.312 174.700 -0.005 0.000 1.042 28 T CA 1.298 63.399 62.100 0.002 0.000 1.140 28 T CB -0.466 68.400 68.868 -0.002 0.000 0.870 28 T HN 0.424 nan 8.240 nan 0.000 0.445 29 I N 1.149 121.717 120.570 -0.003 0.000 2.208 29 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 29 I C 2.751 178.860 176.117 -0.013 0.000 1.097 29 I CA 1.373 62.664 61.300 -0.014 0.000 1.363 29 I CB -0.377 37.621 38.000 -0.004 0.000 1.051 29 I HN 0.242 nan 8.210 nan 0.000 0.413 30 E N 1.575 121.790 120.200 0.025 0.000 2.038 30 E HA -0.308 4.042 4.350 -0.000 0.000 0.195 30 E C 2.029 178.654 176.600 0.042 0.000 1.000 30 E CA 1.947 58.390 56.400 0.072 0.000 0.803 30 E CB -0.212 29.543 29.700 0.092 0.000 0.750 30 E HN 0.446 nan 8.360 nan 0.000 0.448 31 E N -0.519 119.695 120.200 0.024 0.000 2.106 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 31 E C 2.157 178.738 176.600 -0.033 0.000 0.984 31 E CA 1.075 57.483 56.400 0.013 0.000 0.806 31 E CB -0.025 29.683 29.700 0.014 0.000 0.750 31 E HN 0.422 nan 8.360 nan 0.000 0.458 32 Q N 0.026 119.793 119.800 -0.055 0.000 2.119 32 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 32 Q C 2.376 178.285 176.000 -0.152 0.000 0.972 32 Q CA 1.096 56.847 55.803 -0.086 0.000 0.847 32 Q CB 0.009 28.699 28.738 -0.080 0.000 0.903 32 Q HN 0.372 nan 8.270 nan 0.000 0.433 33 L N 0.682 121.769 121.223 -0.228 0.000 2.156 33 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 33 L C 2.228 178.730 176.870 -0.613 0.000 1.095 33 L CA 0.796 55.363 54.840 -0.456 0.000 0.770 33 L CB -0.412 41.281 42.059 -0.610 0.000 0.914 33 L HN 0.278 nan 8.230 nan 0.000 0.439 34 N N -0.105 118.357 118.700 -0.396 0.000 2.142 34 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 34 N C 1.696 177.184 175.510 -0.038 0.000 1.023 34 N CA 1.987 54.969 53.050 -0.113 0.000 0.852 34 N CB -0.105 38.452 38.487 0.116 0.000 0.998 34 N HN 0.079 nan 8.380 nan 0.000 0.424 35 T N 0.733 115.258 114.554 -0.048 0.000 2.746 35 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 35 T C 1.756 176.462 174.700 0.010 0.000 1.039 35 T CA 1.038 63.135 62.100 -0.004 0.000 1.142 35 T CB -0.379 68.477 68.868 -0.021 0.000 0.866 35 T HN 0.202 nan 8.240 nan 0.000 0.444 36 L N 1.456 122.643 121.223 -0.061 0.000 2.046 36 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 36 L C 2.388 179.295 176.870 0.061 0.000 1.077 36 L CA 1.904 56.720 54.840 -0.041 0.000 0.747 36 L CB -0.659 41.318 42.059 -0.136 0.000 0.896 36 L HN 0.273 nan 8.230 nan 0.000 0.432 37 E N -0.497 119.716 120.200 0.022 0.000 2.077 37 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 37 E C 2.116 178.824 176.600 0.180 0.000 0.989 37 E CA 1.374 57.862 56.400 0.146 0.000 0.800 37 E CB -0.022 29.797 29.700 0.199 0.000 0.746 37 E HN 0.542 nan 8.360 nan 0.000 0.452 38 K N -0.305 120.180 120.400 0.142 0.000 2.032 38 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 38 K C 2.186 178.863 176.600 0.127 0.000 1.048 38 K CA 1.638 58.002 56.287 0.128 0.000 0.927 38 K CB -0.447 32.116 32.500 0.104 0.000 0.712 38 K HN 0.257 nan 8.250 nan 0.000 0.441 39 Y N 1.922 122.240 120.300 0.030 0.000 2.224 39 Y HA -0.261 4.289 4.550 -0.000 0.000 0.289 39 Y C 2.433 178.356 175.900 0.039 0.000 1.146 39 Y CA 1.801 59.912 58.100 0.018 0.000 1.182 39 Y CB -0.356 38.095 38.460 -0.015 0.000 0.983 39 Y HN 0.114 nan 8.280 nan 0.000 0.524 40 S N -0.518 115.247 115.700 0.109 0.000 2.423 40 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 40 S C 1.184 175.883 174.600 0.165 0.000 1.014 40 S CA 1.022 59.276 58.200 0.090 0.000 0.965 40 S CB -0.416 62.871 63.200 0.145 0.000 0.785 40 S HN 0.724 nan 8.310 nan 0.000 0.495 41 Q N -0.259 119.622 119.800 0.136 0.000 2.416 41 Q HA -0.143 4.197 4.340 -0.000 0.000 0.235 41 Q C 0.517 176.620 176.000 0.172 0.000 0.773 41 Q CA 0.732 56.606 55.803 0.117 0.000 1.286 41 Q CB -2.176 26.588 28.738 0.043 0.000 1.556 41 Q HN 0.779 nan 8.270 nan 0.000 0.650 42 G N 0.308 109.288 108.800 0.299 0.000 3.212 42 G HA2 0.660 4.620 3.960 -0.000 0.000 0.188 42 G HA3 0.660 4.620 3.960 -0.000 0.000 0.188 42 G C -1.197 173.815 174.900 0.187 0.000 1.254 42 G CA -0.732 44.450 45.100 0.136 0.000 0.957 42 G HN 0.056 nan 8.290 nan 0.000 0.596 43 R N -0.436 120.089 120.500 0.042 0.000 2.393 43 R HA 0.581 4.921 4.340 -0.000 0.000 0.315 43 R C -1.629 174.968 176.300 0.494 0.000 0.952 43 R CA -0.591 55.639 56.100 0.217 0.000 0.842 43 R CB 1.283 31.606 30.300 0.039 0.000 1.163 43 R HN 0.357 nan 8.270 nan 0.000 0.450 44 L N 3.391 124.977 121.223 0.605 0.000 2.317 44 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 44 L C -0.703 176.483 176.870 0.528 0.000 1.024 44 L CA -0.050 55.140 54.840 0.584 0.000 0.810 44 L CB 2.066 44.379 42.059 0.424 0.000 1.240 44 L HN 0.728 nan 8.230 nan 0.000 0.427 45 G N 4.231 113.101 108.800 0.116 0.000 2.590 45 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 45 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 45 G C -1.898 172.950 174.900 -0.088 0.000 1.347 45 G CA -0.433 44.643 45.100 -0.040 0.000 0.963 45 G HN 0.560 nan 8.290 nan 0.000 0.494 46 V N 0.464 120.404 119.914 0.044 0.000 2.841 46 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 46 V C -0.204 175.879 176.094 -0.018 0.000 1.090 46 V CA -0.761 61.528 62.300 -0.018 0.000 0.930 46 V CB 1.914 33.759 31.823 0.037 0.000 1.014 46 V HN 1.358 nan 8.190 nan 0.000 0.425 47 A N 4.077 126.852 122.820 -0.075 0.000 2.442 47 A HA 0.822 5.142 4.320 -0.000 0.000 0.284 47 A C -1.645 175.900 177.584 -0.065 0.000 1.058 47 A CA -0.353 51.650 52.037 -0.057 0.000 0.738 47 A CB 1.341 20.297 19.000 -0.074 0.000 1.242 47 A HN 0.990 nan 8.150 nan 0.000 0.421 48 L N 3.718 124.917 121.223 -0.041 0.000 2.325 48 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 48 L C -1.221 175.625 176.870 -0.041 0.000 1.004 48 L CA -0.296 54.516 54.840 -0.047 0.000 0.823 48 L CB 1.030 43.069 42.059 -0.034 0.000 1.236 48 L HN 0.594 nan 8.230 nan 0.000 0.415 49 I N 4.844 125.381 120.570 -0.055 0.000 2.339 49 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 49 I C -0.421 175.663 176.117 -0.055 0.000 0.994 49 I CA -0.551 60.719 61.300 -0.049 0.000 1.191 49 I CB 1.506 39.473 38.000 -0.054 0.000 1.343 49 I HN 0.596 nan 8.210 nan 0.000 0.458 50 N N 4.414 123.096 118.700 -0.031 0.000 2.501 50 N HA 0.109 4.849 4.740 -0.000 0.000 0.245 50 N C 0.873 176.378 175.510 -0.009 0.000 0.974 50 N CA -0.311 52.734 53.050 -0.009 0.000 0.941 50 N CB 1.327 39.828 38.487 0.025 0.000 1.122 50 N HN 0.693 nan 8.380 nan 0.000 0.507 51 T N -0.173 114.364 114.554 -0.028 0.000 3.113 51 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 51 T C 1.194 175.864 174.700 -0.051 0.000 1.143 51 T CA 0.698 62.772 62.100 -0.044 0.000 1.090 51 T CB 0.031 68.860 68.868 -0.066 0.000 0.922 51 T HN 0.620 nan 8.240 nan 0.000 0.521 52 E N 2.154 122.326 120.200 -0.047 0.000 2.072 52 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 52 E C 1.068 177.623 176.600 -0.076 0.000 0.985 52 E CA 1.557 57.878 56.400 -0.131 0.000 0.801 52 E CB 0.043 29.583 29.700 -0.266 0.000 0.750 52 E HN 0.782 nan 8.360 nan 0.000 0.452 53 D N -1.250 119.130 120.400 -0.033 0.000 2.563 53 D HA -0.026 4.614 4.640 -0.000 0.000 0.237 53 D C -0.438 175.852 176.300 -0.016 0.000 1.282 53 D CA -0.354 53.633 54.000 -0.023 0.000 0.816 53 D CB -1.113 39.682 40.800 -0.009 0.000 1.066 53 D HN 0.257 nan 8.370 nan 0.000 0.501 54 N N 0.613 119.302 118.700 -0.019 0.000 2.688 54 N HA -0.228 4.512 4.740 -0.000 0.000 0.258 54 N C -0.908 174.595 175.510 -0.012 0.000 1.016 54 N CA 0.645 53.684 53.050 -0.018 0.000 0.747 54 N CB -0.740 37.735 38.487 -0.019 0.000 0.895 54 N HN 0.503 nan 8.380 nan 0.000 0.543 55 S N 0.315 116.010 115.700 -0.008 0.000 2.648 55 S HA 0.650 5.120 4.470 -0.000 0.000 0.305 55 S C -0.602 173.994 174.600 -0.006 0.000 1.094 55 S CA -0.788 57.410 58.200 -0.003 0.000 0.983 55 S CB 2.270 65.472 63.200 0.004 0.000 1.101 55 S HN 0.452 nan 8.310 nan 0.000 0.514 56 Q N 0.496 120.294 119.800 -0.003 0.000 2.345 56 Q HA 0.748 5.088 4.340 -0.000 0.000 0.275 56 Q C -1.491 174.511 176.000 0.004 0.000 1.063 56 Q CA -0.908 54.892 55.803 -0.005 0.000 0.819 56 Q CB 1.442 30.175 28.738 -0.007 0.000 1.356 56 Q HN 0.759 nan 8.270 nan 0.000 0.418 60 Y N 1.592 121.905 120.300 0.022 0.000 2.332 60 Y HA 0.578 5.129 4.550 0.000 0.000 0.325 60 Y C 0.650 176.604 175.900 0.089 0.000 1.054 60 Y CA -0.725 57.403 58.100 0.048 0.000 1.119 60 Y CB 1.336 39.822 38.460 0.042 0.000 1.168 60 Y HN 1.017 nan 8.280 nan 0.000 0.439 61 R N 2.857 123.177 120.500 -0.301 0.000 3.516 61 R HA -0.230 4.110 4.340 -0.000 0.000 0.271 61 R C 1.193 177.556 176.300 0.104 0.000 1.098 61 R CA 0.798 56.845 56.100 -0.088 0.000 0.732 61 R CB -1.576 28.751 30.300 0.046 0.000 1.152 61 R HN 1.000 nan 8.270 nan 0.000 0.455 62 G N 0.636 109.466 108.800 0.050 0.000 2.462 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 62 G C 1.003 175.955 174.900 0.088 0.000 1.121 62 G CA 0.812 45.952 45.100 0.067 0.000 0.758 62 G HN 0.535 nan 8.290 nan 0.000 0.559 63 E N 0.013 120.255 120.200 0.071 0.000 2.481 63 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 63 E C 0.133 176.776 176.600 0.072 0.000 1.027 63 E CA -0.246 56.192 56.400 0.064 0.000 0.900 63 E CB 0.473 30.189 29.700 0.025 0.000 0.993 63 E HN 0.519 nan 8.360 nan 0.000 0.482 64 E N 1.541 121.806 120.200 0.109 0.000 2.343 64 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 64 E C -0.142 176.493 176.600 0.058 0.000 1.047 64 E CA -0.216 56.192 56.400 0.013 0.000 0.874 64 E CB 1.041 30.680 29.700 -0.101 0.000 1.033 64 E HN -0.028 nan 8.360 nan 0.000 0.409 65 R N 1.792 122.226 120.500 -0.110 0.000 2.390 65 R HA 0.360 4.699 4.340 -0.000 0.000 0.291 65 R C -0.817 175.326 176.300 -0.261 0.000 1.070 65 R CA -0.016 56.052 56.100 -0.053 0.000 1.014 65 R CB 0.490 30.740 30.300 -0.083 0.000 1.007 65 R HN 0.317 nan 8.270 nan 0.000 0.466 66 F N 0.177 120.102 119.950 -0.041 0.000 2.588 66 F HA 0.410 4.937 4.527 -0.000 0.000 0.310 66 F C 0.156 175.804 175.800 -0.254 0.000 1.082 66 F CA -1.066 56.850 58.000 -0.140 0.000 0.929 66 F CB 1.646 40.576 39.000 -0.117 0.000 1.254 66 F HN 0.500 nan 8.300 nan 0.000 0.455 67 A N 3.418 126.199 122.820 -0.064 0.000 2.488 67 A HA 0.285 4.605 4.320 -0.000 0.000 0.249 67 A C 0.864 178.294 177.584 -0.257 0.000 1.083 67 A CA -0.124 51.841 52.037 -0.121 0.000 0.768 67 A CB 0.182 19.145 19.000 -0.060 0.000 1.017 67 A HN 0.972 nan 8.150 nan 0.000 0.496 68 M N 2.376 121.827 119.600 -0.248 0.000 2.349 68 M HA 0.145 4.625 4.480 -0.000 0.000 0.266 68 M C 1.531 177.739 176.300 -0.153 0.000 1.076 68 M CA 1.234 56.362 55.300 -0.286 0.000 1.126 68 M CB -0.749 31.772 32.600 -0.130 0.000 1.392 68 M HN 1.142 nan 8.290 nan 0.000 0.440 69 A N 0.279 123.048 122.820 -0.085 0.000 5.700 69 A HA -0.300 4.020 4.320 -0.000 0.000 0.288 69 A C 1.326 178.911 177.584 0.002 0.000 2.009 69 A CA 1.265 53.285 52.037 -0.028 0.000 0.716 69 A CB -1.878 17.104 19.000 -0.031 0.000 1.208 69 A HN 0.375 nan 8.150 nan 0.000 0.371 70 S N 0.247 115.956 115.700 0.015 0.000 2.500 70 S HA -0.036 4.434 4.470 -0.000 0.000 0.239 70 S C 1.877 176.520 174.600 0.073 0.000 0.989 70 S CA 2.030 60.256 58.200 0.043 0.000 0.951 70 S CB -0.798 62.423 63.200 0.034 0.000 0.759 70 S HN 1.641 nan 8.310 nan 0.000 0.523 71 T N 0.345 114.950 114.554 0.087 0.000 3.007 71 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 71 T C 1.856 176.670 174.700 0.190 0.000 1.107 71 T CA 1.180 63.372 62.100 0.153 0.000 1.118 71 T CB -0.538 68.479 68.868 0.249 0.000 0.889 71 T HN 0.472 nan 8.240 nan 0.000 0.506 72 S N 1.598 117.396 115.700 0.163 0.000 2.474 72 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 72 S C 1.878 176.628 174.600 0.250 0.000 0.997 72 S CA 0.463 58.809 58.200 0.245 0.000 0.949 72 S CB -0.472 62.803 63.200 0.126 0.000 0.766 72 S HN 0.603 nan 8.310 nan 0.000 0.517 73 K N 0.861 121.356 120.400 0.158 0.000 2.209 73 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 73 K C 1.918 178.583 176.600 0.109 0.000 1.048 73 K CA 1.168 57.524 56.287 0.115 0.000 0.940 73 K CB -0.455 32.089 32.500 0.073 0.000 0.729 73 K HN 0.282 nan 8.250 nan 0.000 0.451 74 V N 1.203 121.199 119.914 0.136 0.000 2.343 74 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 74 V C 2.257 178.417 176.094 0.110 0.000 1.051 74 V CA 1.664 64.040 62.300 0.127 0.000 1.036 74 V CB -0.320 31.589 31.823 0.143 0.000 0.654 74 V HN 0.330 nan 8.190 nan 0.000 0.451 75 M N 0.541 120.208 119.600 0.110 0.000 2.159 75 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 75 M C 2.029 178.334 176.300 0.008 0.000 1.063 75 M CA 2.015 57.331 55.300 0.027 0.000 1.110 75 M CB -0.675 31.728 32.600 -0.328 0.000 1.374 75 M HN 0.274 nan 8.290 nan 0.000 0.411 76 A N -1.083 121.767 122.820 0.050 0.000 1.877 76 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 76 A C 2.148 179.704 177.584 -0.046 0.000 1.186 76 A CA 1.956 54.004 52.037 0.019 0.000 0.620 76 A CB -1.205 17.837 19.000 0.069 0.000 0.822 76 A HN 0.349 nan 8.150 nan 0.000 0.443 77 V N -0.083 119.821 119.914 -0.017 0.000 2.407 77 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 77 V C 3.023 179.097 176.094 -0.033 0.000 1.055 77 V CA 1.814 64.105 62.300 -0.015 0.000 1.049 77 V CB -1.193 30.641 31.823 0.017 0.000 0.662 77 V HN 0.613 nan 8.190 nan 0.000 0.455 78 A N 0.049 122.824 122.820 -0.076 0.000 1.933 78 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 78 A C 2.419 179.596 177.584 -0.679 0.000 1.175 78 A CA 1.976 53.908 52.037 -0.176 0.000 0.628 78 A CB -0.667 18.358 19.000 0.042 0.000 0.814 78 A HN 0.567 nan 8.150 nan 0.000 0.444 79 A N -0.577 121.685 122.820 -0.930 0.000 1.933 79 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 79 A C 2.210 179.556 177.584 -0.398 0.000 1.175 79 A CA 1.725 53.119 52.037 -1.071 0.000 0.628 79 A CB -0.795 17.863 19.000 -0.569 0.000 0.814 79 A HN 0.370 nan 8.150 nan 0.000 0.444 80 V N 0.088 119.892 119.914 -0.183 0.000 2.307 80 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 80 V C 2.553 178.632 176.094 -0.024 0.000 1.045 80 V CA 1.847 64.134 62.300 -0.022 0.000 1.024 80 V CB -0.807 31.010 31.823 -0.010 0.000 0.651 80 V HN 0.566 nan 8.190 nan 0.000 0.449 81 L N 0.030 121.236 121.223 -0.030 0.000 2.042 81 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 81 L C 2.645 179.508 176.870 -0.012 0.000 1.076 81 L CA 1.915 56.761 54.840 0.011 0.000 0.749 81 L CB -0.617 41.466 42.059 0.040 0.000 0.893 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 K N 0.721 121.080 120.400 -0.069 0.000 2.063 82 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 82 K C 1.976 178.594 176.600 0.030 0.000 1.048 82 K CA 1.761 58.053 56.287 0.010 0.000 0.928 82 K CB -0.451 32.077 32.500 0.045 0.000 0.713 82 K HN 0.231 nan 8.250 nan 0.000 0.442 83 A N 0.250 123.080 122.820 0.016 0.000 1.972 83 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 83 A C 2.145 179.766 177.584 0.063 0.000 1.169 83 A CA 2.095 54.171 52.037 0.065 0.000 0.635 83 A CB -0.968 18.108 19.000 0.127 0.000 0.810 83 A HN 0.566 nan 8.150 nan 0.000 0.446 84 S N -0.306 115.419 115.700 0.042 0.000 2.474 84 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 84 S C 1.470 176.086 174.600 0.026 0.000 0.997 84 S CA 1.176 59.394 58.200 0.030 0.000 0.949 84 S CB -0.365 62.845 63.200 0.018 0.000 0.766 84 S HN 0.667 nan 8.310 nan 0.000 0.517 85 E N 1.533 121.751 120.200 0.030 0.000 2.110 85 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 85 E C 1.581 178.198 176.600 0.028 0.000 0.988 85 E CA 1.405 57.822 56.400 0.028 0.000 0.804 85 E CB -0.021 29.701 29.700 0.037 0.000 0.745 85 E HN 0.772 nan 8.360 nan 0.000 0.458 86 K N 0.042 120.463 120.400 0.035 0.000 2.358 86 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 86 K C 0.329 176.949 176.600 0.032 0.000 1.025 86 K CA 0.115 56.421 56.287 0.032 0.000 1.104 86 K CB 0.442 32.964 32.500 0.036 0.000 0.855 86 K HN -0.115 nan 8.250 nan 0.000 0.531 87 Q N 1.353 121.174 119.800 0.035 0.000 2.616 87 Q HA 0.547 4.887 4.340 -0.000 0.000 0.250 87 Q C -1.144 174.871 176.000 0.025 0.000 0.991 87 Q CA -0.600 55.224 55.803 0.036 0.000 0.707 87 Q CB 1.287 30.058 28.738 0.054 0.000 1.247 87 Q HN 0.320 nan 8.270 nan 0.000 0.491 88 A N 1.954 124.785 122.820 0.018 0.000 2.565 88 A HA 0.404 4.724 4.320 -0.000 0.000 0.237 88 A C 1.318 178.907 177.584 0.008 0.000 1.053 88 A CA 1.046 53.090 52.037 0.011 0.000 0.755 88 A CB -0.367 18.638 19.000 0.008 0.000 0.980 88 A HN 1.465 nan 8.150 nan 0.000 0.506 89 G N 0.939 109.740 108.800 0.003 0.000 2.168 89 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 89 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 89 G C 0.779 175.674 174.900 -0.008 0.000 0.977 89 G CA 0.811 45.910 45.100 -0.001 0.000 0.659 89 G HN 1.541 nan 8.290 nan 0.000 0.533 90 L N 0.415 121.633 121.223 -0.008 0.000 2.042 90 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 90 L C 2.726 179.555 176.870 -0.068 0.000 1.076 90 L CA 2.518 57.339 54.840 -0.031 0.000 0.749 90 L CB -0.399 41.653 42.059 -0.011 0.000 0.893 90 L HN 0.431 nan 8.230 nan 0.000 0.432 91 L N -0.765 120.439 121.223 -0.032 0.000 2.265 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 91 L C 1.418 178.276 176.870 -0.020 0.000 1.117 91 L CA 0.954 55.786 54.840 -0.014 0.000 0.782 91 L CB -0.698 41.391 42.059 0.049 0.000 0.914 91 L HN 0.319 nan 8.230 nan 0.000 0.441 92 D N -0.129 120.259 120.400 -0.021 0.000 2.339 92 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 92 D C 0.796 177.076 176.300 -0.033 0.000 1.050 92 D CA 0.273 54.262 54.000 -0.018 0.000 0.856 92 D CB 0.200 40.996 40.800 -0.007 0.000 0.922 92 D HN 0.192 nan 8.370 nan 0.000 0.518 93 K N 1.756 122.122 120.400 -0.057 0.000 2.412 93 K HA 0.009 4.329 4.320 -0.000 0.000 0.284 93 K C 0.015 176.574 176.600 -0.068 0.000 1.046 93 K CA -0.318 55.932 56.287 -0.060 0.000 0.999 93 K CB 0.349 32.796 32.500 -0.088 0.000 0.941 93 K HN -0.207 nan 8.250 nan 0.000 0.474 94 N N 4.367 123.043 118.700 -0.040 0.000 2.520 94 N HA 0.131 4.871 4.740 -0.000 0.000 0.273 94 N C -1.005 174.485 175.510 -0.033 0.000 1.155 94 N CA -0.305 52.723 53.050 -0.037 0.000 0.967 94 N CB 0.511 38.988 38.487 -0.017 0.000 1.092 94 N HN 0.368 nan 8.380 nan 0.000 0.457 95 I N 2.360 122.905 120.570 -0.041 0.000 2.406 95 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 95 I C 0.449 176.558 176.117 -0.013 0.000 0.999 95 I CA -0.672 60.613 61.300 -0.025 0.000 1.124 95 I CB 0.976 38.953 38.000 -0.039 0.000 1.289 95 I HN 0.603 nan 8.210 nan 0.000 0.441 96 T N 4.742 119.297 114.554 0.002 0.000 2.919 96 T HA 0.600 4.950 4.350 -0.000 0.000 0.302 96 T C -0.056 174.647 174.700 0.005 0.000 1.031 96 T CA -0.371 61.732 62.100 0.006 0.000 1.127 96 T CB 0.946 69.820 68.868 0.010 0.000 0.952 96 T HN 0.360 nan 8.240 nan 0.000 0.540 97 I N 2.515 123.090 120.570 0.008 0.000 2.382 97 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 97 I C 0.184 176.306 176.117 0.007 0.000 1.007 97 I CA -1.027 60.276 61.300 0.007 0.000 1.142 97 I CB 1.452 39.458 38.000 0.010 0.000 1.289 97 I HN 0.577 nan 8.210 nan 0.000 0.453 98 K N 4.700 125.103 120.400 0.005 0.000 2.098 98 K HA 0.285 4.605 4.320 -0.000 0.000 0.261 98 K C 0.870 177.471 176.600 0.002 0.000 0.987 98 K CA -0.731 55.558 56.287 0.004 0.000 0.916 98 K CB 1.588 34.092 32.500 0.006 0.000 1.039 98 K HN 0.363 nan 8.250 nan 0.000 0.455 99 K N 0.911 121.311 120.400 -0.000 0.000 2.147 99 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 99 K C 1.496 178.095 176.600 -0.000 0.000 1.049 99 K CA 1.822 58.107 56.287 -0.002 0.000 0.936 99 K CB 0.018 32.515 32.500 -0.004 0.000 0.722 99 K HN 0.675 nan 8.250 nan 0.000 0.446 100 S N 0.103 115.805 115.700 0.002 0.000 2.515 100 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 100 S C 1.132 175.735 174.600 0.006 0.000 0.987 100 S CA 0.925 59.127 58.200 0.004 0.000 0.936 100 S CB 0.011 63.215 63.200 0.005 0.000 0.766 100 S HN 0.257 nan 8.310 nan 0.000 0.528 101 D N 1.547 121.950 120.400 0.005 0.000 2.234 101 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 101 D C 0.522 176.824 176.300 0.004 0.000 0.962 101 D CA 0.239 54.242 54.000 0.006 0.000 0.855 101 D CB -0.220 40.582 40.800 0.004 0.000 0.951 101 D HN 0.428 nan 8.370 nan 0.000 0.500 102 L N 2.029 123.252 121.223 -0.000 0.000 2.534 102 L HA 0.049 4.389 4.340 -0.000 0.000 0.271 102 L C 0.614 177.486 176.870 0.005 0.000 1.178 102 L CA -0.237 54.601 54.840 -0.004 0.000 0.907 102 L CB 0.301 42.354 42.059 -0.010 0.000 1.164 102 L HN -0.151 nan 8.230 nan 0.000 0.482 103 V N 1.060 120.980 119.914 0.009 0.000 3.204 103 V HA 0.816 4.936 4.120 -0.000 0.000 0.316 103 V C 0.453 176.569 176.094 0.036 0.000 1.160 103 V CA -1.141 61.174 62.300 0.025 0.000 1.044 103 V CB 1.535 33.377 31.823 0.033 0.000 1.136 103 V HN 0.769 nan 8.190 nan 0.000 0.455 104 A N 0.310 123.166 122.820 0.060 0.000 2.565 104 A HA 0.383 4.703 4.320 -0.000 0.000 0.237 104 A C -0.047 177.633 177.584 0.161 0.000 1.053 104 A CA 0.509 52.604 52.037 0.097 0.000 0.755 104 A CB -1.253 17.807 19.000 0.101 0.000 0.980 104 A HN 1.969 nan 8.150 nan 0.000 0.506 105 Y N 1.405 121.721 120.300 0.025 0.000 2.903 105 Y HA -0.214 4.336 4.550 -0.000 0.000 0.119 105 Y C 0.188 176.102 175.900 0.023 0.000 1.882 105 Y CA 1.053 59.171 58.100 0.029 0.000 1.019 105 Y CB -1.388 37.095 38.460 0.039 0.000 1.646 105 Y HN 0.703 nan 8.280 nan 0.000 0.329 106 S N 5.794 121.274 115.700 -0.366 0.000 2.300 106 S HA 0.198 4.668 4.470 -0.000 0.000 0.172 106 S C -1.219 173.178 174.600 -0.339 0.000 1.484 106 S CA -0.127 57.904 58.200 -0.282 0.000 1.265 106 S CB 1.125 64.251 63.200 -0.123 0.000 1.313 106 S HN 0.532 nan 8.310 nan 0.000 0.387 107 P HA -0.139 nan 4.420 nan 0.000 0.216 107 P C 1.042 178.173 177.300 -0.281 0.000 1.150 107 P CA 1.193 64.055 63.100 -0.396 0.000 0.843 107 P CB 0.082 31.519 31.700 -0.438 0.000 0.787 108 I N -0.042 120.353 120.570 -0.290 0.000 2.512 108 I HA -0.075 4.095 4.170 -0.000 0.000 0.247 108 I C 2.606 178.711 176.117 -0.021 0.000 1.094 108 I CA 1.947 63.124 61.300 -0.205 0.000 1.427 108 I CB -2.309 35.501 38.000 -0.317 0.000 1.149 108 I HN 0.074 nan 8.210 nan 0.000 0.438 109 T N 0.816 115.324 114.554 -0.077 0.000 2.759 109 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 109 T C 1.501 176.217 174.700 0.027 0.000 1.042 109 T CA 1.526 63.615 62.100 -0.018 0.000 1.140 109 T CB -0.847 67.985 68.868 -0.059 0.000 0.864 109 T HN 0.598 nan 8.240 nan 0.000 0.455 110 E N 1.603 121.785 120.200 -0.030 0.000 2.333 110 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 110 E C 1.748 178.322 176.600 -0.043 0.000 1.007 110 E CA 0.755 57.133 56.400 -0.038 0.000 0.845 110 E CB -0.328 29.333 29.700 -0.065 0.000 0.766 110 E HN 0.499 nan 8.360 nan 0.000 0.507 111 K N -0.001 120.376 120.400 -0.038 0.000 2.374 111 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 111 K C -0.095 176.273 176.600 -0.387 0.000 1.023 111 K CA 0.166 56.343 56.287 -0.184 0.000 1.103 111 K CB 0.302 32.660 32.500 -0.237 0.000 0.848 111 K HN 0.246 nan 8.250 nan 0.000 0.528 112 H N -0.194 118.836 119.070 -0.066 0.000 2.562 112 H HA 0.196 4.752 4.556 -0.000 0.000 0.249 112 H C 0.888 176.190 175.328 -0.043 0.000 1.195 112 H CA -0.210 55.806 56.048 -0.054 0.000 0.938 112 H CB 0.176 29.902 29.762 -0.061 0.000 1.891 112 H HN -0.046 nan 8.280 nan 0.000 0.595 113 L N -0.769 120.464 121.223 0.015 0.000 2.141 113 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 113 L C 1.647 178.520 176.870 0.005 0.000 1.094 113 L CA 1.418 56.263 54.840 0.008 0.000 0.763 113 L CB -0.067 41.986 42.059 -0.011 0.000 0.908 113 L HN 0.341 nan 8.230 nan 0.000 0.437 114 T N -1.900 112.649 114.554 -0.008 0.000 2.983 114 T HA -0.081 4.269 4.350 -0.000 0.000 0.250 114 T C 1.932 176.637 174.700 0.008 0.000 1.037 114 T CA 1.512 63.607 62.100 -0.007 0.000 1.142 114 T CB -0.027 68.827 68.868 -0.023 0.000 0.876 114 T HN 0.483 nan 8.240 nan 0.000 0.455 115 T N -0.784 113.784 114.554 0.022 0.000 3.035 115 T HA 0.443 4.793 4.350 -0.000 0.000 0.259 115 T C 1.354 176.091 174.700 0.061 0.000 1.078 115 T CA 0.595 62.723 62.100 0.047 0.000 1.132 115 T CB -0.445 68.471 68.868 0.080 0.000 0.900 115 T HN 0.636 nan 8.240 nan 0.000 0.480 116 G N 1.108 109.955 108.800 0.079 0.000 2.782 116 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.228 116 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.228 116 G C -0.766 174.141 174.900 0.011 0.000 1.372 116 G CA -0.273 44.852 45.100 0.041 0.000 0.862 116 G HN 0.666 nan 8.290 nan 0.000 0.547 117 M N 0.491 120.057 119.600 -0.058 0.000 2.484 117 M HA 0.485 4.965 4.480 -0.000 0.000 0.289 117 M C 0.602 176.839 176.300 -0.106 0.000 1.206 117 M CA -0.339 54.880 55.300 -0.134 0.000 0.892 117 M CB 2.692 35.148 32.600 -0.241 0.000 1.712 117 M HN 1.140 nan 8.290 nan 0.000 0.462 118 T N -1.014 113.479 114.554 -0.101 0.000 2.828 118 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 118 T C 1.052 175.682 174.700 -0.116 0.000 1.019 118 T CA -0.723 61.324 62.100 -0.088 0.000 1.031 118 T CB 0.716 69.552 68.868 -0.054 0.000 1.001 118 T HN 0.659 nan 8.240 nan 0.000 0.531 119 L N 1.042 122.182 121.223 -0.137 0.000 2.187 119 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 119 L C 3.074 179.876 176.870 -0.112 0.000 1.100 119 L CA 1.513 56.250 54.840 -0.171 0.000 0.765 119 L CB -0.904 40.998 42.059 -0.262 0.000 0.904 119 L HN 0.963 nan 8.230 nan 0.000 0.437 120 A N -0.126 122.680 122.820 -0.025 0.000 1.898 120 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 120 A C 2.157 179.713 177.584 -0.046 0.000 1.181 120 A CA 1.394 53.496 52.037 0.109 0.000 0.620 120 A CB -0.314 18.812 19.000 0.210 0.000 0.819 120 A HN 0.436 nan 8.150 nan 0.000 0.442 121 E N -0.161 119.989 120.200 -0.083 0.000 2.150 121 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 121 E C 1.893 178.353 176.600 -0.233 0.000 0.985 121 E CA 0.868 57.179 56.400 -0.148 0.000 0.814 121 E CB -0.239 29.363 29.700 -0.164 0.000 0.752 121 E HN 0.601 nan 8.360 nan 0.000 0.466 122 L N 0.608 121.697 121.223 -0.224 0.000 2.056 122 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 122 L C 2.491 179.192 176.870 -0.282 0.000 1.078 122 L CA 0.817 55.525 54.840 -0.219 0.000 0.749 122 L CB -0.203 41.755 42.059 -0.169 0.000 0.901 122 L HN 0.052 nan 8.230 nan 0.000 0.433 123 S N -0.066 115.393 115.700 -0.402 0.000 2.355 123 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 123 S C 2.195 176.275 174.600 -0.866 0.000 1.031 123 S CA 1.180 59.004 58.200 -0.627 0.000 0.993 123 S CB -0.297 62.381 63.200 -0.870 0.000 0.859 123 S HN 0.489 nan 8.310 nan 0.000 0.453 124 A N 1.630 123.842 122.820 -1.013 0.000 1.902 124 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 124 A C 2.353 179.758 177.584 -0.298 0.000 1.181 124 A CA 1.755 53.289 52.037 -0.839 0.000 0.623 124 A CB -1.095 17.637 19.000 -0.445 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -1.716 120.981 122.820 -0.206 0.000 1.898 125 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 125 A C 2.362 179.947 177.584 0.002 0.000 1.181 125 A CA 2.320 54.328 52.037 -0.049 0.000 0.620 125 A CB -1.208 17.702 19.000 -0.151 0.000 0.819 125 A HN 0.430 nan 8.150 nan 0.000 0.442 126 T N -0.592 113.908 114.554 -0.090 0.000 2.867 126 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 126 T C 1.732 176.426 174.700 -0.010 0.000 1.057 126 T CA 1.310 63.389 62.100 -0.034 0.000 1.136 126 T CB -0.339 68.492 68.868 -0.062 0.000 0.874 126 T HN 0.360 nan 8.240 nan 0.000 0.466 127 L N 0.072 121.250 121.223 -0.075 0.000 2.102 127 L HA 0.060 4.399 4.340 -0.000 0.000 0.202 127 L C 2.782 179.655 176.870 0.005 0.000 1.076 127 L CA 1.057 55.879 54.840 -0.029 0.000 0.761 127 L CB -0.388 41.637 42.059 -0.056 0.000 0.921 127 L HN 0.249 nan 8.230 nan 0.000 0.444 128 Q N -1.375 118.423 119.800 -0.003 0.000 2.331 128 Q HA -0.075 4.264 4.340 -0.000 0.000 0.203 128 Q C 1.099 176.979 176.000 -0.201 0.000 0.944 128 Q CA 1.090 56.852 55.803 -0.068 0.000 0.892 128 Q CB 0.323 29.024 28.738 -0.062 0.000 0.983 128 Q HN 0.506 nan 8.270 nan 0.000 0.482 129 Y N -1.351 118.968 120.300 0.030 0.000 2.432 129 Y HA 0.220 4.769 4.550 -0.000 0.000 0.252 129 Y C 0.796 176.798 175.900 0.169 0.000 1.097 129 Y CA -0.112 58.044 58.100 0.094 0.000 1.250 129 Y CB 1.219 39.714 38.460 0.059 0.000 1.245 129 Y HN -0.162 nan 8.280 nan 0.000 0.522 130 S N 1.459 117.293 115.700 0.224 0.000 3.748 130 S HA -0.212 4.258 4.470 -0.000 0.000 0.329 130 S C -0.226 174.523 174.600 0.247 0.000 1.104 130 S CA 0.529 58.840 58.200 0.186 0.000 0.954 130 S CB -1.393 61.895 63.200 0.147 0.000 0.910 130 S HN 0.568 nan 8.310 nan 0.000 0.494 131 D N 1.010 121.513 120.400 0.172 0.000 2.412 131 D HA 0.077 4.717 4.640 -0.000 0.000 0.257 131 D C 1.309 177.645 176.300 0.059 0.000 1.217 131 D CA -0.007 54.030 54.000 0.061 0.000 0.897 131 D CB 0.318 41.094 40.800 -0.040 0.000 1.132 131 D HN 0.429 nan 8.370 nan 0.000 0.493 132 N N 2.376 121.126 118.700 0.083 0.000 2.216 132 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 132 N C 1.499 177.027 175.510 0.030 0.000 1.017 132 N CA 0.875 53.967 53.050 0.071 0.000 0.861 132 N CB -0.045 38.504 38.487 0.102 0.000 0.986 132 N HN 0.434 nan 8.380 nan 0.000 0.428 133 T N 1.129 115.685 114.554 0.004 0.000 2.867 133 T HA -0.008 4.341 4.350 -0.000 0.000 0.268 133 T C 1.987 176.677 174.700 -0.016 0.000 1.057 133 T CA 1.095 63.191 62.100 -0.007 0.000 1.136 133 T CB -0.183 68.672 68.868 -0.021 0.000 0.874 133 T HN 0.302 nan 8.240 nan 0.000 0.466 134 A N 1.561 124.361 122.820 -0.034 0.000 1.902 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 134 A C 2.231 179.796 177.584 -0.032 0.000 1.181 134 A CA 1.972 53.977 52.037 -0.053 0.000 0.623 134 A CB -0.660 18.291 19.000 -0.082 0.000 0.818 134 A HN 0.451 nan 8.150 nan 0.000 0.443 135 M N 0.580 120.176 119.600 -0.007 0.000 2.086 135 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 135 M C 1.397 177.711 176.300 0.024 0.000 1.067 135 M CA 2.143 57.451 55.300 0.012 0.000 1.116 135 M CB -0.824 31.796 32.600 0.034 0.000 1.348 135 M HN 0.364 nan 8.290 nan 0.000 0.407 136 N N 0.349 119.063 118.700 0.024 0.000 2.149 136 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 136 N C 1.525 177.053 175.510 0.030 0.000 1.019 136 N CA 1.197 54.264 53.050 0.029 0.000 0.857 136 N CB -0.358 38.144 38.487 0.025 0.000 0.997 136 N HN 0.367 nan 8.380 nan 0.000 0.426 137 K N 0.814 121.226 120.400 0.019 0.000 2.097 137 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 137 K C 2.134 178.767 176.600 0.056 0.000 1.050 137 K CA 0.453 56.755 56.287 0.026 0.000 0.938 137 K CB -0.412 32.086 32.500 -0.003 0.000 0.718 137 K HN 0.289 nan 8.250 nan 0.000 0.442 138 I N 1.059 121.653 120.570 0.040 0.000 2.252 138 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 138 I C 2.237 178.424 176.117 0.116 0.000 1.102 138 I CA 0.939 62.282 61.300 0.072 0.000 1.385 138 I CB -0.230 37.781 38.000 0.019 0.000 1.064 138 I HN 0.030 nan 8.210 nan 0.000 0.414 139 L N 0.106 121.374 121.223 0.075 0.000 2.046 139 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 139 L C 2.169 179.073 176.870 0.056 0.000 1.077 139 L CA 1.264 56.143 54.840 0.066 0.000 0.747 139 L CB -0.792 41.300 42.059 0.056 0.000 0.896 139 L HN 0.253 nan 8.230 nan 0.000 0.432 140 D N -0.629 119.808 120.400 0.062 0.000 2.104 140 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 140 D C 1.892 178.222 176.300 0.050 0.000 0.994 140 D CA 1.399 55.428 54.000 0.049 0.000 0.830 140 D CB -0.314 40.519 40.800 0.054 0.000 0.959 140 D HN 0.320 nan 8.370 nan 0.000 0.452 141 Y N 1.319 121.617 120.300 -0.004 0.000 2.128 141 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 141 Y C 2.107 178.005 175.900 -0.003 0.000 1.154 141 Y CA 1.378 59.474 58.100 -0.006 0.000 1.149 141 Y CB -0.474 37.978 38.460 -0.013 0.000 0.976 141 Y HN -0.068 nan 8.280 nan 0.000 0.505 142 L N -0.596 120.524 121.223 -0.170 0.000 2.201 142 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 142 L C 1.860 178.621 176.870 -0.181 0.000 1.105 142 L CA 1.274 55.980 54.840 -0.224 0.000 0.775 142 L CB -0.663 41.387 42.059 -0.015 0.000 0.913 142 L HN 0.608 nan 8.230 nan 0.000 0.440 143 G N -1.138 107.595 108.800 -0.112 0.000 2.164 143 G HA2 0.106 4.066 3.960 -0.000 0.000 0.154 143 G HA3 0.106 4.066 3.960 -0.000 0.000 0.154 143 G C 0.419 175.307 174.900 -0.021 0.000 1.014 143 G CA -0.316 44.741 45.100 -0.071 0.000 0.683 143 G HN 0.815 nan 8.290 nan 0.000 0.500 144 G N -1.246 107.554 108.800 0.000 0.000 2.497 144 G HA2 0.343 4.303 3.960 -0.000 0.000 0.686 144 G HA3 0.343 4.303 3.960 -0.000 0.000 0.686 144 G C -1.248 173.679 174.900 0.045 0.000 1.288 144 G CA 0.135 45.249 45.100 0.023 0.000 0.899 144 G HN 0.360 nan 8.290 nan 0.000 0.608 145 P HA -0.069 nan 4.420 nan 0.000 0.216 145 P C 2.294 179.654 177.300 0.100 0.000 1.153 145 P CA 2.922 66.072 63.100 0.083 0.000 0.858 145 P CB 0.032 31.772 31.700 0.066 0.000 0.789 146 A N -0.329 122.535 122.820 0.073 0.000 1.978 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 146 A C 2.071 179.707 177.584 0.087 0.000 1.170 146 A CA 1.616 53.698 52.037 0.076 0.000 0.636 146 A CB -0.921 18.108 19.000 0.049 0.000 0.810 146 A HN 0.057 nan 8.150 nan 0.000 0.448 147 K N -0.304 120.140 120.400 0.074 0.000 2.211 147 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 147 K C 1.896 178.568 176.600 0.120 0.000 1.050 147 K CA 1.179 57.511 56.287 0.074 0.000 0.945 147 K CB -0.612 31.908 32.500 0.034 0.000 0.732 147 K HN 0.409 nan 8.250 nan 0.000 0.451 148 V N 0.997 120.996 119.914 0.142 0.000 2.453 148 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 148 V C 2.128 178.348 176.094 0.210 0.000 1.048 148 V CA 1.833 64.243 62.300 0.182 0.000 1.049 148 V CB -0.731 31.222 31.823 0.216 0.000 0.672 148 V HN 0.284 nan 8.190 nan 0.000 0.457 149 T N -0.527 114.173 114.554 0.245 0.000 2.788 149 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 149 T C 1.909 176.693 174.700 0.140 0.000 1.044 149 T CA 1.893 64.145 62.100 0.254 0.000 1.139 149 T CB -0.214 68.776 68.868 0.204 0.000 0.867 149 T HN 0.513 nan 8.240 nan 0.000 0.454 150 Q N -0.359 119.513 119.800 0.121 0.000 2.084 150 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 150 Q C 2.024 178.071 176.000 0.078 0.000 0.978 150 Q CA 1.316 57.170 55.803 0.085 0.000 0.844 150 Q CB -0.253 28.535 28.738 0.083 0.000 0.898 150 Q HN 0.555 nan 8.270 nan 0.000 0.426 151 F N 0.556 120.499 119.950 -0.011 0.000 2.134 151 F HA -0.117 4.410 4.527 0.000 0.000 0.299 151 F C 1.949 177.711 175.800 -0.063 0.000 1.097 151 F CA 1.386 59.366 58.000 -0.033 0.000 1.264 151 F CB -0.613 38.362 39.000 -0.042 0.000 1.001 151 F HN 0.121 nan 8.300 nan 0.000 0.479 152 A N 1.034 123.725 122.820 -0.213 0.000 1.908 152 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 152 A C 2.313 179.752 177.584 -0.241 0.000 1.181 152 A CA 1.621 53.469 52.037 -0.316 0.000 0.627 152 A CB -0.647 18.221 19.000 -0.218 0.000 0.818 152 A HN 0.348 nan 8.150 nan 0.000 0.445 153 R N 0.440 120.866 120.500 -0.123 0.000 2.120 153 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 153 R C 2.462 178.680 176.300 -0.137 0.000 1.123 153 R CA 1.550 57.599 56.100 -0.085 0.000 0.975 153 R CB -1.173 29.112 30.300 -0.025 0.000 0.866 153 R HN 0.748 nan 8.270 nan 0.000 0.446 154 S N 1.024 116.599 115.700 -0.209 0.000 2.474 154 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 154 S C 1.713 176.156 174.600 -0.262 0.000 0.997 154 S CA 0.780 58.856 58.200 -0.206 0.000 0.949 154 S CB -0.419 62.672 63.200 -0.183 0.000 0.766 154 S HN 0.512 nan 8.310 nan 0.000 0.517 155 I N -2.489 117.863 120.570 -0.364 0.000 3.816 155 I HA 0.437 4.607 4.170 -0.000 0.000 0.334 155 I C -0.377 175.637 176.117 -0.171 0.000 1.551 155 I CA -0.637 60.491 61.300 -0.287 0.000 1.153 155 I CB -0.515 37.248 38.000 -0.395 0.000 1.197 155 I HN -0.069 nan 8.210 nan 0.000 0.439 156 N N 2.250 120.870 118.700 -0.133 0.000 2.747 156 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 156 N C -0.387 175.089 175.510 -0.056 0.000 1.107 156 N CA 1.225 54.230 53.050 -0.076 0.000 0.707 156 N CB -1.233 37.220 38.487 -0.056 0.000 1.054 156 N HN 0.696 nan 8.380 nan 0.000 0.555 157 D N 0.909 121.269 120.400 -0.068 0.000 2.412 157 D HA 0.304 4.944 4.640 -0.000 0.000 0.224 157 D C 1.178 177.489 176.300 0.018 0.000 1.093 157 D CA -0.433 53.557 54.000 -0.017 0.000 0.850 157 D CB 0.987 41.772 40.800 -0.025 0.000 1.046 157 D HN 0.050 nan 8.370 nan 0.000 0.507 158 V N 1.728 121.660 119.914 0.030 0.000 3.596 158 V HA 0.183 4.303 4.120 -0.000 0.000 0.289 158 V C 1.036 177.167 176.094 0.063 0.000 1.336 158 V CA 0.343 62.666 62.300 0.039 0.000 1.137 158 V CB 0.164 31.999 31.823 0.021 0.000 0.966 158 V HN 0.396 nan 8.190 nan 0.000 0.428 159 T N -0.920 113.690 114.554 0.093 0.000 3.056 159 T HA 0.206 4.556 4.350 -0.000 0.000 0.241 159 T C 0.504 175.288 174.700 0.140 0.000 1.006 159 T CA 0.250 62.410 62.100 0.100 0.000 1.115 159 T CB -0.173 68.755 68.868 0.100 0.000 0.939 159 T HN 0.513 nan 8.240 nan 0.000 0.462 160 Y N 5.098 125.429 120.300 0.052 0.000 2.717 160 Y HA 0.167 4.717 4.550 -0.000 0.000 0.330 160 Y C 0.473 176.406 175.900 0.055 0.000 1.217 160 Y CA -0.611 57.529 58.100 0.067 0.000 1.506 160 Y CB 0.222 38.727 38.460 0.075 0.000 1.268 160 Y HN 0.138 nan 8.280 nan 0.000 0.561 161 R N 6.046 126.404 120.500 -0.238 0.000 2.510 161 R HA 0.568 4.908 4.340 -0.000 0.000 0.287 161 R C -2.550 173.597 176.300 -0.255 0.000 1.084 161 R CA -1.090 54.955 56.100 -0.091 0.000 0.934 161 R CB 0.994 31.275 30.300 -0.030 0.000 1.201 161 R HN 0.615 nan 8.270 nan 0.000 0.431 162 L N 3.121 124.313 121.223 -0.052 0.000 2.305 162 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 162 L C -0.335 176.550 176.870 0.026 0.000 1.013 162 L CA 0.129 54.955 54.840 -0.023 0.000 0.819 162 L CB 1.592 43.743 42.059 0.154 0.000 1.227 162 L HN 0.816 nan 8.230 nan 0.000 0.417 163 D N 3.694 124.093 120.400 -0.002 0.000 2.454 163 D HA 0.176 4.816 4.640 -0.000 0.000 0.219 163 D C 0.284 176.594 176.300 0.017 0.000 1.081 163 D CA 0.277 54.283 54.000 0.010 0.000 0.867 163 D CB 1.033 41.831 40.800 -0.005 0.000 1.054 163 D HN 0.460 nan 8.370 nan 0.000 0.500 164 R N 0.567 121.076 120.500 0.015 0.000 2.905 164 R HA 0.414 4.754 4.340 -0.000 0.000 0.260 164 R C -0.099 176.218 176.300 0.030 0.000 1.086 164 R CA -0.789 55.324 56.100 0.021 0.000 0.978 164 R CB 2.145 32.455 30.300 0.016 0.000 1.215 164 R HN -0.115 nan 8.270 nan 0.000 0.480 165 K N 0.201 120.620 120.400 0.031 0.000 2.502 165 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 165 K C -0.497 176.125 176.600 0.036 0.000 1.043 165 K CA -0.917 55.392 56.287 0.036 0.000 0.999 165 K CB 0.566 33.086 32.500 0.034 0.000 1.343 165 K HN 0.189 nan 8.250 nan 0.000 0.513 166 E N 1.429 121.653 120.200 0.040 0.000 2.331 166 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 166 E C -1.761 174.863 176.600 0.040 0.000 1.036 166 E CA -1.990 54.436 56.400 0.044 0.000 0.864 166 E CB 1.272 31.003 29.700 0.051 0.000 1.035 166 E HN 0.474 nan 8.360 nan 0.000 0.408 167 P HA 0.088 nan 4.420 nan 0.000 0.257 167 P C 0.348 177.672 177.300 0.041 0.000 1.241 167 P CA 0.307 63.435 63.100 0.046 0.000 0.816 167 P CB 0.632 32.362 31.700 0.050 0.000 1.150 168 E N 1.220 121.440 120.200 0.034 0.000 2.171 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 168 E C 1.809 178.427 176.600 0.029 0.000 0.997 168 E CA 1.315 57.733 56.400 0.031 0.000 0.810 168 E CB -1.177 28.538 29.700 0.025 0.000 0.738 168 E HN 0.304 nan 8.360 nan 0.000 0.467 169 L N -0.546 120.693 121.223 0.026 0.000 2.549 169 L HA -0.007 4.333 4.340 -0.000 0.000 0.230 169 L C 0.980 177.862 176.870 0.019 0.000 1.162 169 L CA 1.404 56.254 54.840 0.016 0.000 0.834 169 L CB -0.326 41.740 42.059 0.012 0.000 0.947 169 L HN -0.023 nan 8.230 nan 0.000 0.452 170 N N 0.084 118.807 118.700 0.037 0.000 2.336 170 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 170 N C 1.555 177.113 175.510 0.081 0.000 1.113 170 N CA 0.996 54.078 53.050 0.053 0.000 0.858 170 N CB -0.003 38.521 38.487 0.062 0.000 0.970 170 N HN 0.678 nan 8.380 nan 0.000 0.471 171 T N -0.978 113.622 114.554 0.077 0.000 2.803 171 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 171 T C 1.335 176.153 174.700 0.197 0.000 1.052 171 T CA 1.035 63.206 62.100 0.119 0.000 1.136 171 T CB -0.331 68.590 68.868 0.089 0.000 0.864 171 T HN 0.232 nan 8.240 nan 0.000 0.467 172 A N 0.854 123.742 122.820 0.114 0.000 2.704 172 A HA -0.143 4.177 4.320 -0.000 0.000 0.299 172 A C 0.405 177.977 177.584 -0.021 0.000 1.507 172 A CA 0.712 52.796 52.037 0.079 0.000 0.776 172 A CB -2.663 16.425 19.000 0.146 0.000 1.027 172 A HN 0.769 nan 8.150 nan 0.000 0.475 173 I N 0.858 121.406 120.570 -0.037 0.000 2.556 173 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 173 I C 1.219 177.247 176.117 -0.149 0.000 1.114 173 I CA -0.109 61.084 61.300 -0.177 0.000 1.418 173 I CB 0.371 38.352 38.000 -0.031 0.000 1.394 173 I HN 0.397 nan 8.210 nan 0.000 0.552 174 H N 5.231 124.023 119.070 -0.463 0.000 3.004 174 H HA 0.097 4.653 4.556 -0.000 0.000 0.316 174 H C 1.178 176.383 175.328 -0.205 0.000 1.014 174 H CA 0.402 56.255 56.048 -0.324 0.000 1.454 174 H CB 0.530 30.102 29.762 -0.316 0.000 1.472 174 H HN 1.015 nan 8.280 nan 0.000 0.571 175 G N 3.329 112.082 108.800 -0.078 0.000 2.143 175 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 175 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 175 G C -0.133 174.728 174.900 -0.065 0.000 0.981 175 G CA 0.154 45.211 45.100 -0.072 0.000 0.665 175 G HN 0.691 nan 8.290 nan 0.000 0.528 176 D N 0.409 120.766 120.400 -0.071 0.000 2.349 176 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 176 D C -0.479 175.781 176.300 -0.067 0.000 1.071 176 D CA -1.692 52.275 54.000 -0.056 0.000 0.832 176 D CB 1.837 42.610 40.800 -0.045 0.000 1.086 176 D HN 0.118 nan 8.370 nan 0.000 0.504 177 P HA 0.042 nan 4.420 nan 0.000 0.236 177 P C 0.106 177.372 177.300 -0.057 0.000 1.177 177 P CA -0.043 63.022 63.100 -0.059 0.000 0.773 177 P CB 0.551 32.224 31.700 -0.045 0.000 0.878 178 R N 1.920 122.392 120.500 -0.048 0.000 2.522 178 R HA 0.031 4.371 4.340 -0.000 0.000 0.284 178 R C 0.167 176.426 176.300 -0.068 0.000 1.032 178 R CA 0.162 56.234 56.100 -0.047 0.000 1.049 178 R CB -0.361 29.922 30.300 -0.028 0.000 0.956 178 R HN 0.125 nan 8.270 nan 0.000 0.422 179 D N 0.615 120.960 120.400 -0.093 0.000 2.699 179 D HA -0.153 4.487 4.640 -0.000 0.000 0.239 179 D C -0.188 176.013 176.300 -0.165 0.000 1.136 179 D CA 1.705 55.622 54.000 -0.138 0.000 0.668 179 D CB -1.008 39.742 40.800 -0.083 0.000 1.060 179 D HN 0.747 nan 8.370 nan 0.000 0.429 180 T N -3.751 110.703 114.554 -0.167 0.000 2.926 180 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 180 T C 0.022 174.657 174.700 -0.108 0.000 1.054 180 T CA -0.454 61.571 62.100 -0.124 0.000 1.015 180 T CB 3.622 72.443 68.868 -0.079 0.000 1.167 180 T HN 0.073 nan 8.240 nan 0.000 0.526 181 T N -0.292 114.278 114.554 0.027 0.000 2.693 181 T HA 0.626 4.976 4.350 -0.000 0.000 0.304 181 T C -1.318 173.556 174.700 0.291 0.000 1.471 181 T CA -0.264 61.917 62.100 0.135 0.000 0.993 181 T CB 1.154 70.132 68.868 0.183 0.000 1.554 181 T HN 1.288 nan 8.240 nan 0.000 0.496 182 S N 1.093 116.957 115.700 0.274 0.000 2.638 182 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 182 S C -2.186 172.541 174.600 0.212 0.000 1.111 182 S CA -1.245 57.137 58.200 0.302 0.000 1.027 182 S CB 1.558 64.867 63.200 0.182 0.000 1.064 182 S HN 0.467 nan 8.310 nan 0.000 0.525 183 P HA -0.070 nan 4.420 nan 0.000 0.215 183 P C 1.462 178.714 177.300 -0.079 0.000 1.157 183 P CA 0.581 63.584 63.100 -0.161 0.000 0.868 183 P CB -0.015 31.588 31.700 -0.162 0.000 0.788 184 I N -0.542 120.026 120.570 -0.003 0.000 2.315 184 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 184 I C 1.997 178.123 176.117 0.015 0.000 1.117 184 I CA 1.134 62.433 61.300 -0.001 0.000 1.404 184 I CB -1.104 36.904 38.000 0.014 0.000 1.071 184 I HN -0.181 nan 8.210 nan 0.000 0.419 185 A N -0.191 122.659 122.820 0.050 0.000 1.902 185 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 185 A C 2.317 179.945 177.584 0.073 0.000 1.181 185 A CA 2.150 54.227 52.037 0.068 0.000 0.623 185 A CB -0.767 18.298 19.000 0.108 0.000 0.818 185 A HN 0.473 nan 8.150 nan 0.000 0.443 186 M N 0.025 119.676 119.600 0.086 0.000 2.229 186 M HA 0.073 4.553 4.480 -0.000 0.000 0.264 186 M C 2.113 178.424 176.300 0.018 0.000 1.063 186 M CA 1.369 56.723 55.300 0.090 0.000 1.114 186 M CB -0.643 32.022 32.600 0.109 0.000 1.387 186 M HN 0.383 nan 8.290 nan 0.000 0.420 187 A N -0.073 122.729 122.820 -0.030 0.000 1.877 187 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 187 A C 2.181 179.748 177.584 -0.027 0.000 1.186 187 A CA 1.945 53.953 52.037 -0.048 0.000 0.620 187 A CB -0.621 18.340 19.000 -0.065 0.000 0.822 187 A HN 0.561 nan 8.150 nan 0.000 0.443 188 K N -0.207 120.184 120.400 -0.014 0.000 2.057 188 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 188 K C 2.367 178.961 176.600 -0.009 0.000 1.049 188 K CA 1.492 57.771 56.287 -0.013 0.000 0.931 188 K CB -0.200 32.295 32.500 -0.008 0.000 0.714 188 K HN 0.402 nan 8.250 nan 0.000 0.440 189 S N 1.260 116.963 115.700 0.004 0.000 2.368 189 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 189 S C 1.798 176.411 174.600 0.020 0.000 1.029 189 S CA 0.775 58.977 58.200 0.003 0.000 0.988 189 S CB -0.168 63.039 63.200 0.012 0.000 0.838 189 S HN 0.161 nan 8.310 nan 0.000 0.462 190 L N 2.080 123.317 121.223 0.024 0.000 2.046 190 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 190 L C 2.414 179.288 176.870 0.007 0.000 1.077 190 L CA 1.843 56.700 54.840 0.028 0.000 0.747 190 L CB -0.788 41.279 42.059 0.014 0.000 0.896 190 L HN 0.345 nan 8.230 nan 0.000 0.432 191 Q N -0.772 119.018 119.800 -0.017 0.000 2.050 191 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 191 Q C 2.121 178.116 176.000 -0.009 0.000 0.980 191 Q CA 1.915 57.699 55.803 -0.031 0.000 0.840 191 Q CB -0.250 28.462 28.738 -0.043 0.000 0.898 191 Q HN 0.601 nan 8.270 nan 0.000 0.424 192 A N 0.765 123.583 122.820 -0.003 0.000 1.933 192 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 192 A C 2.011 179.613 177.584 0.029 0.000 1.175 192 A CA 1.244 53.283 52.037 0.003 0.000 0.628 192 A CB -0.578 18.415 19.000 -0.013 0.000 0.814 192 A HN 0.473 nan 8.150 nan 0.000 0.444 193 L N -0.486 120.767 121.223 0.050 0.000 2.313 193 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 193 L C 2.612 179.531 176.870 0.081 0.000 1.119 193 L CA 1.473 56.366 54.840 0.088 0.000 0.809 193 L CB -0.313 41.819 42.059 0.122 0.000 0.933 193 L HN 0.685 nan 8.230 nan 0.000 0.449 194 T N -4.143 110.451 114.554 0.065 0.000 3.114 194 T HA 0.140 4.490 4.350 -0.000 0.000 0.240 194 T C 1.603 176.350 174.700 0.077 0.000 0.983 194 T CA 0.000 62.150 62.100 0.083 0.000 1.151 194 T CB -0.176 68.749 68.868 0.095 0.000 0.974 194 T HN 0.097 nan 8.240 nan 0.000 0.442 195 L N 0.979 122.228 121.223 0.043 0.000 2.463 195 L HA 0.444 4.784 4.340 -0.000 0.000 0.219 195 L C 1.933 178.817 176.870 0.023 0.000 1.088 195 L CA 0.099 54.961 54.840 0.036 0.000 0.849 195 L CB -0.418 41.639 42.059 -0.004 0.000 1.012 195 L HN 0.436 nan 8.230 nan 0.000 0.468 196 G N -0.643 108.167 108.800 0.016 0.000 2.531 196 G HA2 0.056 4.016 3.960 -0.000 0.000 0.253 196 G HA3 0.056 4.016 3.960 -0.000 0.000 0.253 196 G C -0.216 174.695 174.900 0.018 0.000 1.439 196 G CA -0.181 44.925 45.100 0.011 0.000 1.056 196 G HN 0.013 nan 8.290 nan 0.000 0.555 197 D N -0.404 120.004 120.400 0.013 0.000 2.440 197 D HA 0.279 4.918 4.640 -0.000 0.000 0.216 197 D C 2.017 178.331 176.300 0.024 0.000 1.150 197 D CA 0.327 54.337 54.000 0.016 0.000 0.832 197 D CB 0.709 41.514 40.800 0.008 0.000 0.992 197 D HN 0.290 nan 8.370 nan 0.000 0.502 198 A N 0.119 122.956 122.820 0.029 0.000 1.933 198 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 198 A C 1.080 178.721 177.584 0.096 0.000 1.175 198 A CA 0.892 52.955 52.037 0.042 0.000 0.628 198 A CB -0.016 19.006 19.000 0.038 0.000 0.814 198 A HN 0.211 nan 8.150 nan 0.000 0.444 199 L N -1.991 119.287 121.223 0.092 0.000 2.319 199 L HA 0.593 4.932 4.340 -0.000 0.000 0.267 199 L C 0.920 177.821 176.870 0.052 0.000 1.011 199 L CA -0.938 53.958 54.840 0.092 0.000 0.818 199 L CB 1.567 43.682 42.059 0.093 0.000 1.316 199 L HN 0.249 nan 8.230 nan 0.000 0.432 200 G N -0.175 108.649 108.800 0.040 0.000 2.636 200 G HA2 0.081 4.041 3.960 -0.000 0.000 0.246 200 G HA3 0.081 4.041 3.960 -0.000 0.000 0.246 200 G C 0.427 175.331 174.900 0.007 0.000 1.216 200 G CA -0.110 45.003 45.100 0.021 0.000 0.854 200 G HN 0.695 nan 8.290 nan 0.000 0.572 201 Q N 0.549 120.349 119.800 -0.000 0.000 2.077 201 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 201 Q C 2.682 178.665 176.000 -0.029 0.000 0.989 201 Q CA 2.676 58.474 55.803 -0.010 0.000 0.853 201 Q CB -0.742 27.989 28.738 -0.011 0.000 0.907 201 Q HN 0.567 nan 8.270 nan 0.000 0.418 202 S N -1.190 114.488 115.700 -0.036 0.000 2.382 202 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 202 S C 1.807 176.354 174.600 -0.090 0.000 1.027 202 S CA 1.500 59.663 58.200 -0.062 0.000 0.991 202 S CB -0.167 63.001 63.200 -0.054 0.000 0.823 202 S HN 0.513 nan 8.310 nan 0.000 0.469 203 Q N 1.135 120.898 119.800 -0.062 0.000 2.049 203 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 203 Q C 2.399 178.359 176.000 -0.066 0.000 0.971 203 Q CA 1.704 57.465 55.803 -0.069 0.000 0.833 203 Q CB -0.396 28.333 28.738 -0.015 0.000 0.896 203 Q HN 0.780 nan 8.270 nan 0.000 0.434 204 R N 0.053 120.539 120.500 -0.023 0.000 2.096 204 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 204 R C 2.022 178.308 176.300 -0.025 0.000 1.127 204 R CA 1.565 57.667 56.100 0.003 0.000 0.968 204 R CB -0.304 30.013 30.300 0.029 0.000 0.861 204 R HN 0.128 nan 8.270 nan 0.000 0.440 205 Q N 1.206 120.969 119.800 -0.062 0.000 2.119 205 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 205 Q C 2.091 177.980 176.000 -0.185 0.000 0.972 205 Q CA 1.997 57.745 55.803 -0.091 0.000 0.847 205 Q CB -0.142 28.540 28.738 -0.093 0.000 0.903 205 Q HN 0.493 nan 8.270 nan 0.000 0.433 206 Q N -0.476 119.152 119.800 -0.286 0.000 2.119 206 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 206 Q C 1.796 177.407 176.000 -0.649 0.000 0.972 206 Q CA 1.423 56.872 55.803 -0.591 0.000 0.847 206 Q CB -0.524 27.781 28.738 -0.721 0.000 0.903 206 Q HN 0.452 nan 8.270 nan 0.000 0.433 207 L N -0.632 120.428 121.223 -0.272 0.000 2.046 207 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 207 L C 2.099 179.025 176.870 0.094 0.000 1.077 207 L CA 1.517 56.381 54.840 0.040 0.000 0.747 207 L CB -0.781 41.350 42.059 0.119 0.000 0.896 207 L HN 0.159 nan 8.230 nan 0.000 0.432 208 V N -0.613 119.329 119.914 0.047 0.000 2.332 208 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 208 V C 2.479 178.603 176.094 0.050 0.000 1.055 208 V CA 2.257 64.627 62.300 0.117 0.000 1.038 208 V CB -1.037 30.855 31.823 0.114 0.000 0.651 208 V HN 0.553 nan 8.190 nan 0.000 0.450 209 T N -1.371 113.140 114.554 -0.072 0.000 2.746 209 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 209 T C 1.585 176.321 174.700 0.060 0.000 1.039 209 T CA 1.520 63.570 62.100 -0.084 0.000 1.142 209 T CB -0.300 68.448 68.868 -0.200 0.000 0.866 209 T HN 0.504 nan 8.240 nan 0.000 0.444 210 W N 1.399 122.714 121.300 0.025 0.000 2.355 210 W HA 0.110 4.770 4.660 -0.000 0.000 0.309 210 W C 2.116 178.658 176.519 0.039 0.000 1.206 210 W CA 0.183 57.546 57.345 0.030 0.000 1.284 210 W CB -1.345 28.134 29.460 0.033 0.000 1.145 210 W HN 0.281 nan 8.180 nan 0.000 0.502 211 L N 0.278 121.680 121.223 0.299 0.000 2.042 211 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 211 L C 2.363 179.333 176.870 0.167 0.000 1.076 211 L CA 1.475 56.442 54.840 0.212 0.000 0.749 211 L CB -0.888 41.301 42.059 0.218 0.000 0.893 211 L HN -0.094 nan 8.230 nan 0.000 0.432 212 K N -0.154 120.335 120.400 0.149 0.000 2.280 212 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 212 K C 1.651 178.294 176.600 0.072 0.000 1.047 212 K CA 1.030 57.376 56.287 0.098 0.000 0.942 212 K CB -0.227 32.277 32.500 0.006 0.000 0.739 212 K HN 0.391 nan 8.250 nan 0.000 0.457 213 G N 0.883 109.737 108.800 0.089 0.000 3.284 213 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.236 213 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.236 213 G C -0.003 174.909 174.900 0.020 0.000 1.158 213 G CA -0.448 44.690 45.100 0.062 0.000 0.774 213 G HN 0.148 nan 8.290 nan 0.000 0.545 214 N N 0.847 119.562 118.700 0.025 0.000 2.412 214 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 214 N C 1.673 177.134 175.510 -0.083 0.000 1.232 214 N CA 0.994 54.026 53.050 -0.029 0.000 0.880 214 N CB 1.121 39.615 38.487 0.012 0.000 1.076 214 N HN 0.036 nan 8.380 nan 0.000 0.458 215 T N -1.938 112.507 114.554 -0.182 0.000 3.040 215 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 215 T C 1.276 175.909 174.700 -0.112 0.000 1.058 215 T CA 0.737 62.724 62.100 -0.188 0.000 0.988 215 T CB -0.461 68.182 68.868 -0.374 0.000 0.993 215 T HN 0.559 nan 8.240 nan 0.000 0.519 216 T N -2.011 112.491 114.554 -0.086 0.000 3.069 216 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 216 T C 1.720 176.399 174.700 -0.034 0.000 1.053 216 T CA 0.328 62.396 62.100 -0.052 0.000 0.964 216 T CB -0.041 68.799 68.868 -0.045 0.000 1.005 216 T HN 0.360 nan 8.240 nan 0.000 0.532 217 G N 0.689 109.476 108.800 -0.022 0.000 3.434 217 G HA2 0.184 4.144 3.960 -0.000 0.000 0.258 217 G HA3 0.184 4.144 3.960 -0.000 0.000 0.258 217 G C 0.631 175.528 174.900 -0.004 0.000 1.128 217 G CA -0.231 44.864 45.100 -0.008 0.000 0.792 217 G HN 0.313 nan 8.290 nan 0.000 0.539 218 D N 1.080 121.475 120.400 -0.008 0.000 2.182 218 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 218 D C 1.599 177.895 176.300 -0.008 0.000 0.986 218 D CA 0.861 54.858 54.000 -0.005 0.000 0.847 218 D CB 0.183 40.980 40.800 -0.005 0.000 0.942 218 D HN 0.239 nan 8.370 nan 0.000 0.467 219 N N -0.371 118.323 118.700 -0.009 0.000 2.214 219 N HA 0.117 4.857 4.740 -0.000 0.000 0.214 219 N C 0.387 175.889 175.510 -0.013 0.000 1.132 219 N CA 0.005 53.049 53.050 -0.010 0.000 0.856 219 N CB 1.132 39.617 38.487 -0.003 0.000 1.020 219 N HN -0.023 nan 8.380 nan 0.000 0.509 220 S N 0.486 116.178 115.700 -0.013 0.000 4.213 220 S HA 0.352 4.822 4.470 -0.000 0.000 0.198 220 S C 1.845 176.433 174.600 -0.019 0.000 0.970 220 S CA -0.497 57.695 58.200 -0.014 0.000 1.707 220 S CB 0.205 63.401 63.200 -0.006 0.000 0.685 220 S HN -0.050 nan 8.310 nan 0.000 0.736 221 I N 2.086 122.649 120.570 -0.012 0.000 2.151 221 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 221 I C 2.295 178.403 176.117 -0.015 0.000 1.080 221 I CA 1.483 62.774 61.300 -0.015 0.000 1.339 221 I CB -0.432 37.566 38.000 -0.003 0.000 1.039 221 I HN 0.423 nan 8.210 nan 0.000 0.409 222 K N 0.753 121.152 120.400 -0.000 0.000 2.113 222 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 222 K C 2.101 178.681 176.600 -0.034 0.000 1.047 222 K CA 1.596 57.883 56.287 0.000 0.000 0.928 222 K CB -0.333 32.176 32.500 0.015 0.000 0.716 222 K HN 0.366 nan 8.250 nan 0.000 0.446 223 A N 0.794 123.593 122.820 -0.036 0.000 2.172 223 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 223 A C 1.974 179.512 177.584 -0.077 0.000 1.154 223 A CA 1.545 53.552 52.037 -0.050 0.000 0.701 223 A CB -0.375 18.601 19.000 -0.039 0.000 0.789 223 A HN 0.419 nan 8.150 nan 0.000 0.465 224 G N -1.162 107.586 108.800 -0.087 0.000 3.277 224 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 224 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 224 G C 0.182 174.981 174.900 -0.169 0.000 1.107 224 G CA -0.218 44.814 45.100 -0.114 0.000 0.771 224 G HN 0.321 nan 8.290 nan 0.000 0.544 225 L N -0.028 121.076 121.223 -0.197 0.000 2.319 225 L HA 0.463 4.803 4.340 -0.000 0.000 0.267 225 L C -2.356 174.228 176.870 -0.477 0.000 1.011 225 L CA -2.363 52.251 54.840 -0.376 0.000 0.818 225 L CB 2.004 43.926 42.059 -0.228 0.000 1.316 225 L HN -0.208 nan 8.230 nan 0.000 0.432 226 P HA -0.001 nan 4.420 nan 0.000 0.265 226 P C -0.003 177.077 177.300 -0.367 0.000 1.193 226 P CA -0.171 62.532 63.100 -0.662 0.000 0.765 226 P CB 0.449 31.481 31.700 -1.114 0.000 0.823 227 K N 3.054 123.401 120.400 -0.088 0.000 2.281 227 K HA -0.215 4.105 4.320 -0.000 0.000 0.203 227 K C 1.223 177.892 176.600 0.114 0.000 1.046 227 K CA 1.482 57.777 56.287 0.013 0.000 0.938 227 K CB -0.474 32.046 32.500 0.033 0.000 0.737 227 K HN 0.585 nan 8.250 nan 0.000 0.458 228 H N -1.607 117.488 119.070 0.041 0.000 2.539 228 H HA 0.080 4.636 4.556 -0.000 0.000 0.269 228 H C -0.457 175.069 175.328 0.331 0.000 0.980 228 H CA -0.551 55.591 56.048 0.157 0.000 1.152 228 H CB -0.391 29.463 29.762 0.154 0.000 1.407 228 H HN 0.119 nan 8.280 nan 0.000 0.564 229 W N 1.792 122.916 121.300 -0.292 0.000 2.261 229 W HA 0.371 5.031 4.660 -0.000 0.000 0.323 229 W C -0.091 176.420 176.519 -0.013 0.000 1.243 229 W CA -0.988 56.245 57.345 -0.188 0.000 1.210 229 W CB 0.805 30.148 29.460 -0.194 0.000 1.149 229 W HN -0.232 nan 8.180 nan 0.000 0.562 230 V N 4.280 124.354 119.914 0.267 0.000 2.465 230 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 230 V C -0.060 176.260 176.094 0.378 0.000 1.045 230 V CA -0.774 61.671 62.300 0.240 0.000 0.938 230 V CB 1.039 32.937 31.823 0.124 0.000 0.986 230 V HN 0.257 nan 8.190 nan 0.000 0.467 231 V N 3.178 123.271 119.914 0.299 0.000 2.789 231 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 231 V C 0.338 176.605 176.094 0.288 0.000 1.073 231 V CA -0.483 61.997 62.300 0.301 0.000 0.921 231 V CB 2.202 34.133 31.823 0.181 0.000 1.009 231 V HN 0.939 nan 8.190 nan 0.000 0.426 232 G N 2.837 111.834 108.800 0.327 0.000 2.728 232 G HA2 0.665 4.625 3.960 -0.000 0.000 0.296 232 G HA3 0.665 4.625 3.960 -0.000 0.000 0.296 232 G C -1.163 173.835 174.900 0.163 0.000 1.401 232 G CA -0.308 44.954 45.100 0.270 0.000 1.007 232 G HN 0.734 nan 8.290 nan 0.000 0.527 233 D N 0.759 121.229 120.400 0.116 0.000 2.493 233 D HA 0.673 5.313 4.640 -0.000 0.000 0.239 233 D C -1.048 175.297 176.300 0.075 0.000 1.049 233 D CA -1.006 53.042 54.000 0.081 0.000 1.008 233 D CB 2.871 43.705 40.800 0.057 0.000 1.398 233 D HN 0.184 nan 8.370 nan 0.000 0.513 234 K N 0.520 120.962 120.400 0.069 0.000 2.578 234 K HA 0.341 4.661 4.320 -0.000 0.000 0.250 234 K C -0.792 175.846 176.600 0.063 0.000 0.955 234 K CA -0.391 55.937 56.287 0.068 0.000 0.825 234 K CB 1.320 33.873 32.500 0.089 0.000 1.151 234 K HN 0.585 nan 8.250 nan 0.000 0.432 235 T N -0.056 114.520 114.554 0.037 0.000 2.847 235 T HA 0.807 5.157 4.350 -0.000 0.000 0.279 235 T C 0.378 175.089 174.700 0.018 0.000 0.984 235 T CA -0.636 61.477 62.100 0.021 0.000 0.988 235 T CB 1.504 70.359 68.868 -0.022 0.000 1.040 235 T HN 0.578 nan 8.240 nan 0.000 0.528 236 G N -0.347 108.450 108.800 -0.005 0.000 2.731 236 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 236 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 236 G C -1.349 173.484 174.900 -0.111 0.000 1.424 236 G CA -0.821 44.262 45.100 -0.028 0.000 1.029 236 G HN 0.783 nan 8.290 nan 0.000 0.518 237 S N -0.421 115.184 115.700 -0.157 0.000 2.619 237 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 237 S C 0.109 174.682 174.600 -0.045 0.000 1.150 237 S CA -0.299 57.713 58.200 -0.313 0.000 0.978 237 S CB 1.848 64.636 63.200 -0.687 0.000 1.041 237 S HN 1.318 nan 8.310 nan 0.000 0.485 241 Y N 0.712 121.021 120.300 0.014 0.000 3.825 241 Y HA -0.098 4.452 4.550 0.000 0.000 0.221 241 Y C 1.286 177.198 175.900 0.020 0.000 1.195 241 Y CA 1.430 59.538 58.100 0.015 0.000 1.699 241 Y CB -1.688 36.815 38.460 0.072 0.000 1.531 241 Y HN 0.849 nan 8.280 nan 0.000 0.640 242 G N 0.055 108.898 108.800 0.073 0.000 2.321 242 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.287 242 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.287 242 G C 0.236 175.315 174.900 0.299 0.000 1.018 242 G CA 0.547 45.709 45.100 0.103 0.000 0.855 242 G HN 0.574 nan 8.290 nan 0.000 0.507 243 T N 1.479 116.218 114.554 0.309 0.000 2.784 243 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 243 T C 0.555 175.413 174.700 0.264 0.000 0.942 243 T CA 1.014 63.251 62.100 0.229 0.000 1.161 243 T CB 0.711 69.673 68.868 0.156 0.000 0.885 243 T HN 0.323 nan 8.240 nan 0.000 0.534 244 T N 5.905 120.627 114.554 0.280 0.000 2.864 244 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 244 T C -0.236 174.583 174.700 0.198 0.000 1.011 244 T CA -1.015 61.214 62.100 0.216 0.000 0.975 244 T CB 0.680 69.752 68.868 0.340 0.000 0.962 244 T HN 0.427 nan 8.240 nan 0.000 0.448 245 N N 2.093 120.861 118.700 0.114 0.000 2.380 245 N HA 0.744 5.484 4.740 -0.000 0.000 0.290 245 N C -1.463 174.128 175.510 0.135 0.000 1.236 245 N CA -0.708 52.459 53.050 0.195 0.000 0.780 245 N CB 2.237 40.860 38.487 0.228 0.000 1.438 245 N HN 0.580 nan 8.380 nan 0.000 0.491 246 D N 0.189 120.680 120.400 0.151 0.000 2.812 246 D HA 0.415 5.055 4.640 -0.000 0.000 0.210 246 D C -1.315 175.006 176.300 0.036 0.000 1.260 246 D CA -0.458 53.587 54.000 0.076 0.000 0.817 246 D CB 1.205 42.025 40.800 0.033 0.000 1.694 246 D HN 0.504 nan 8.370 nan 0.000 0.530 247 I N -0.161 120.433 120.570 0.040 0.000 2.647 247 I HA 1.026 5.196 4.170 -0.000 0.000 0.295 247 I C -1.091 175.032 176.117 0.011 0.000 1.078 247 I CA -0.786 60.511 61.300 -0.005 0.000 1.048 247 I CB 2.044 40.056 38.000 0.020 0.000 1.239 247 I HN 0.469 nan 8.210 nan 0.000 0.421 248 A N 4.256 127.065 122.820 -0.019 0.000 2.601 248 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 248 A C -1.655 175.882 177.584 -0.079 0.000 1.075 248 A CA -0.629 51.401 52.037 -0.011 0.000 0.671 248 A CB 1.702 20.709 19.000 0.013 0.000 1.277 248 A HN 0.571 nan 8.150 nan 0.000 0.417 249 V N 1.313 121.158 119.914 -0.116 0.000 2.435 249 V HA 0.557 4.677 4.120 -0.000 0.000 0.290 249 V C -0.447 175.378 176.094 -0.448 0.000 1.030 249 V CA -0.190 61.883 62.300 -0.378 0.000 0.881 249 V CB 1.259 32.764 31.823 -0.529 0.000 0.983 249 V HN 0.640 nan 8.190 nan 0.000 0.445 250 I N 3.564 123.817 120.570 -0.530 0.000 2.509 250 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 250 I C -0.864 174.964 176.117 -0.481 0.000 1.020 250 I CA -0.365 60.760 61.300 -0.291 0.000 1.088 250 I CB 2.091 40.025 38.000 -0.110 0.000 1.267 250 I HN 0.531 nan 8.210 nan 0.000 0.430 251 W N 6.953 128.176 121.300 -0.129 0.000 2.394 251 W HA 0.345 5.005 4.660 -0.000 0.000 0.312 251 W C -2.605 173.673 176.519 -0.402 0.000 0.981 251 W CA -1.540 55.688 57.345 -0.195 0.000 1.519 251 W CB 1.282 30.679 29.460 -0.104 0.000 1.304 251 W HN 0.183 nan 8.180 nan 0.000 0.412 255 N N 3.565 122.286 118.700 0.036 0.000 2.689 255 N HA -0.239 4.501 4.740 -0.000 0.000 0.263 255 N C -1.261 174.281 175.510 0.053 0.000 0.987 255 N CA 1.507 54.581 53.050 0.040 0.000 0.782 255 N CB -1.087 37.432 38.487 0.053 0.000 0.903 255 N HN 0.579 nan 8.380 nan 0.000 0.547 256 H N -1.353 117.657 119.070 -0.101 0.000 3.064 256 H HA 0.509 5.065 4.556 -0.000 0.000 0.352 256 H C -0.770 174.481 175.328 -0.128 0.000 1.260 256 H CA 0.028 56.000 56.048 -0.127 0.000 1.160 256 H CB 1.393 31.033 29.762 -0.204 0.000 1.879 256 H HN 0.194 nan 8.280 nan 0.000 0.544 257 A N 4.063 126.756 122.820 -0.211 0.000 2.466 257 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 257 A C -2.305 175.305 177.584 0.045 0.000 1.074 257 A CA -0.884 51.111 52.037 -0.069 0.000 0.774 257 A CB -0.472 18.430 19.000 -0.163 0.000 1.015 257 A HN 0.454 nan 8.150 nan 0.000 0.498 258 P HA 0.309 nan 4.420 nan 0.000 0.269 258 P C -0.850 176.288 177.300 -0.269 0.000 1.217 258 P CA 0.263 63.153 63.100 -0.350 0.000 0.783 258 P CB 0.359 31.740 31.700 -0.532 0.000 0.898 259 L N 1.878 122.888 121.223 -0.354 0.000 2.323 259 L HA 0.591 4.931 4.340 -0.000 0.000 0.265 259 L C -0.361 176.351 176.870 -0.263 0.000 1.012 259 L CA -0.982 53.715 54.840 -0.239 0.000 0.820 259 L CB 1.606 43.544 42.059 -0.202 0.000 1.334 259 L HN 0.148 nan 8.230 nan 0.000 0.427 260 I N 3.085 123.549 120.570 -0.177 0.000 2.436 260 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 260 I C -0.875 175.173 176.117 -0.114 0.000 1.010 260 I CA -0.438 60.768 61.300 -0.156 0.000 1.098 260 I CB 1.936 39.861 38.000 -0.124 0.000 1.266 260 I HN 0.340 nan 8.210 nan 0.000 0.434 261 L N 7.849 129.008 121.223 -0.106 0.000 2.410 261 L HA 0.705 5.045 4.340 -0.000 0.000 0.270 261 L C -1.258 175.543 176.870 -0.116 0.000 0.983 261 L CA -0.429 54.354 54.840 -0.095 0.000 0.822 261 L CB 2.033 44.051 42.059 -0.069 0.000 1.285 261 L HN 0.274 nan 8.230 nan 0.000 0.409 262 V N 5.364 125.180 119.914 -0.163 0.000 2.531 262 V HA 0.679 4.799 4.120 -0.000 0.000 0.301 262 V C -0.892 175.017 176.094 -0.308 0.000 1.034 262 V CA -0.606 61.525 62.300 -0.281 0.000 0.865 262 V CB 2.079 33.659 31.823 -0.405 0.000 0.995 262 V HN 0.521 nan 8.190 nan 0.000 0.424 263 V N 5.388 125.130 119.914 -0.286 0.000 2.482 263 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 263 V C -1.352 174.701 176.094 -0.068 0.000 1.026 263 V CA -0.718 61.473 62.300 -0.181 0.000 0.856 263 V CB 1.647 33.427 31.823 -0.071 0.000 1.001 263 V HN 0.690 nan 8.190 nan 0.000 0.424 264 Y N 4.410 124.553 120.300 -0.262 0.000 2.409 264 Y HA 0.784 5.334 4.550 -0.000 0.000 0.339 264 Y C -0.511 175.279 175.900 -0.183 0.000 1.033 264 Y CA -2.044 55.847 58.100 -0.349 0.000 1.094 264 Y CB 1.993 39.949 38.460 -0.840 0.000 1.210 264 Y HN 0.617 nan 8.280 nan 0.000 0.456 265 F N 1.298 121.281 119.950 0.056 0.000 2.588 265 F HA 0.586 5.113 4.527 -0.000 0.000 0.314 265 F C -0.937 174.993 175.800 0.217 0.000 1.134 265 F CA -0.434 57.656 58.000 0.151 0.000 0.961 265 F CB 1.974 41.048 39.000 0.123 0.000 1.239 265 F HN 0.410 nan 8.300 nan 0.000 0.448 266 T N 4.515 118.778 114.554 -0.484 0.000 2.883 266 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 266 T C -1.348 173.030 174.700 -0.535 0.000 1.158 266 T CA -0.328 61.565 62.100 -0.344 0.000 1.007 266 T CB 1.826 70.650 68.868 -0.073 0.000 1.186 266 T HN 0.761 nan 8.240 nan 0.000 0.499 267 Q N 1.024 120.718 119.800 -0.177 0.000 2.495 267 Q HA 0.417 4.757 4.340 -0.000 0.000 0.283 267 Q C 0.781 176.921 176.000 0.233 0.000 1.097 267 Q CA -0.909 54.864 55.803 -0.048 0.000 0.836 267 Q CB 1.863 30.584 28.738 -0.028 0.000 1.426 267 Q HN 0.741 nan 8.270 nan 0.000 0.459 268 Q N 0.211 120.119 119.800 0.180 0.000 2.046 268 Q HA -0.095 4.244 4.340 -0.000 0.000 0.200 268 Q C -0.319 175.782 176.000 0.168 0.000 0.975 268 Q CA 1.175 57.086 55.803 0.179 0.000 0.836 268 Q CB 0.510 29.307 28.738 0.098 0.000 0.896 268 Q HN 0.413 nan 8.270 nan 0.000 0.428 269 E N 0.875 121.143 120.200 0.113 0.000 2.249 269 E HA -0.017 4.333 4.350 -0.000 0.000 0.280 269 E C 0.328 176.800 176.600 -0.213 0.000 1.016 269 E CA -0.222 56.176 56.400 -0.004 0.000 0.830 269 E CB 1.432 31.104 29.700 -0.047 0.000 1.081 269 E HN 0.273 nan 8.360 nan 0.000 0.395 270 Q N 2.770 122.205 119.800 -0.608 0.000 2.152 270 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 270 Q C 0.661 176.321 176.000 -0.567 0.000 0.985 270 Q CA 1.952 57.043 55.803 -1.187 0.000 0.863 270 Q CB 0.028 28.243 28.738 -0.871 0.000 0.904 270 Q HN 0.536 nan 8.270 nan 0.000 0.422 271 N N -0.677 117.827 118.700 -0.327 0.000 2.276 271 N HA 0.219 4.959 4.740 -0.000 0.000 0.212 271 N C -0.223 175.173 175.510 -0.191 0.000 1.127 271 N CA 0.454 53.367 53.050 -0.227 0.000 0.834 271 N CB -0.120 38.267 38.487 -0.167 0.000 1.014 271 N HN 0.179 nan 8.380 nan 0.000 0.491 272 A N 0.786 123.506 122.820 -0.167 0.000 2.520 272 A HA 0.108 4.428 4.320 -0.000 0.000 0.235 272 A C 0.341 177.812 177.584 -0.188 0.000 1.065 272 A CA -0.051 51.920 52.037 -0.110 0.000 0.764 272 A CB 0.247 19.230 19.000 -0.028 0.000 1.002 272 A HN 0.396 nan 8.150 nan 0.000 0.502 273 K N 0.641 120.954 120.400 -0.145 0.000 2.098 273 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 273 K C -1.045 175.483 176.600 -0.121 0.000 0.999 273 K CA -0.257 55.898 56.287 -0.221 0.000 0.924 273 K CB 0.449 32.890 32.500 -0.099 0.000 1.028 273 K HN 0.601 nan 8.250 nan 0.000 0.466 274 Y N 0.853 121.199 120.300 0.075 0.000 2.457 274 Y HA 0.050 4.600 4.550 -0.000 0.000 0.341 274 Y C 0.824 176.799 175.900 0.125 0.000 1.240 274 Y CA -0.054 58.112 58.100 0.111 0.000 1.437 274 Y CB 0.521 39.026 38.460 0.075 0.000 1.328 274 Y HN 0.211 nan 8.280 nan 0.000 0.588 275 R N 2.215 122.927 120.500 0.354 0.000 2.651 275 R HA 0.188 4.528 4.340 -0.000 0.000 0.282 275 R C 0.387 176.743 176.300 0.093 0.000 1.565 275 R CA -0.376 55.840 56.100 0.194 0.000 1.661 275 R CB 0.595 31.004 30.300 0.180 0.000 1.189 275 R HN 0.765 nan 8.270 nan 0.000 0.621 276 K N 0.591 121.045 120.400 0.090 0.000 2.283 276 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 276 K C 1.263 177.855 176.600 -0.013 0.000 1.048 276 K CA 1.550 57.857 56.287 0.033 0.000 0.948 276 K CB 0.281 32.798 32.500 0.029 0.000 0.742 276 K HN 0.409 nan 8.250 nan 0.000 0.458 277 D N 1.357 121.752 120.400 -0.008 0.000 2.178 277 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 277 D C 1.677 177.928 176.300 -0.081 0.000 0.980 277 D CA 0.972 54.953 54.000 -0.031 0.000 0.842 277 D CB -0.093 40.711 40.800 0.006 0.000 0.948 277 D HN 0.093 nan 8.370 nan 0.000 0.472 278 I N 1.086 121.575 120.570 -0.135 0.000 2.353 278 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 278 I C 2.692 178.690 176.117 -0.198 0.000 1.119 278 I CA 0.410 61.562 61.300 -0.246 0.000 1.417 278 I CB -0.664 36.965 38.000 -0.618 0.000 1.078 278 I HN 0.054 nan 8.210 nan 0.000 0.421 279 I N 0.946 121.434 120.570 -0.137 0.000 2.252 279 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 279 I C 2.777 178.847 176.117 -0.077 0.000 1.102 279 I CA 1.224 62.476 61.300 -0.080 0.000 1.385 279 I CB -0.440 37.543 38.000 -0.028 0.000 1.064 279 I HN 0.101 nan 8.210 nan 0.000 0.414 280 A N 0.942 123.717 122.820 -0.074 0.000 1.883 280 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 280 A C 2.280 179.807 177.584 -0.096 0.000 1.186 280 A CA 2.183 54.175 52.037 -0.075 0.000 0.624 280 A CB -0.493 18.466 19.000 -0.067 0.000 0.822 280 A HN 0.252 nan 8.150 nan 0.000 0.444 281 K N 0.153 120.484 120.400 -0.115 0.000 2.097 281 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 281 K C 1.965 178.490 176.600 -0.125 0.000 1.050 281 K CA 1.591 57.798 56.287 -0.133 0.000 0.938 281 K CB -0.611 31.787 32.500 -0.171 0.000 0.718 281 K HN 0.324 nan 8.250 nan 0.000 0.442 282 A N 0.527 123.274 122.820 -0.121 0.000 1.902 282 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 282 A C 2.370 179.902 177.584 -0.086 0.000 1.181 282 A CA 2.044 54.016 52.037 -0.110 0.000 0.623 282 A CB -1.041 17.898 19.000 -0.102 0.000 0.818 282 A HN 0.418 nan 8.150 nan 0.000 0.443 283 A N -0.411 122.362 122.820 -0.078 0.000 1.902 283 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 283 A C 2.062 179.606 177.584 -0.067 0.000 1.181 283 A CA 1.757 53.758 52.037 -0.060 0.000 0.623 283 A CB -0.523 18.446 19.000 -0.052 0.000 0.818 283 A HN 0.682 nan 8.150 nan 0.000 0.443 284 E N -0.059 120.086 120.200 -0.092 0.000 2.051 284 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 284 E C 1.922 178.471 176.600 -0.085 0.000 0.991 284 E CA 1.331 57.667 56.400 -0.106 0.000 0.799 284 E CB -0.236 29.393 29.700 -0.117 0.000 0.748 284 E HN 0.655 nan 8.360 nan 0.000 0.449 285 I N 1.168 121.687 120.570 -0.085 0.000 2.163 285 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 285 I C 2.577 178.663 176.117 -0.051 0.000 1.085 285 I CA 1.401 62.656 61.300 -0.075 0.000 1.347 285 I CB -0.300 37.644 38.000 -0.093 0.000 1.044 285 I HN 0.181 nan 8.210 nan 0.000 0.408 286 V N -2.183 117.704 119.914 -0.045 0.000 3.217 286 V HA -0.045 4.075 4.120 -0.000 0.000 0.264 286 V C 1.877 177.968 176.094 -0.005 0.000 1.135 286 V CA 1.627 63.913 62.300 -0.025 0.000 1.142 286 V CB -1.094 30.714 31.823 -0.025 0.000 0.754 286 V HN 0.584 nan 8.190 nan 0.000 0.484 287 T N -4.045 110.512 114.554 0.005 0.000 3.044 287 T HA 0.203 4.553 4.350 -0.000 0.000 0.260 287 T C 1.506 176.238 174.700 0.054 0.000 1.019 287 T CA 0.410 62.548 62.100 0.062 0.000 0.921 287 T CB 0.372 69.332 68.868 0.153 0.000 1.053 287 T HN 0.348 nan 8.240 nan 0.000 0.533 288 K N 2.350 122.748 120.400 -0.003 0.000 2.034 288 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 288 K C 2.076 178.688 176.600 0.020 0.000 1.051 288 K CA 2.073 58.352 56.287 -0.014 0.000 0.931 288 K CB -0.516 31.965 32.500 -0.032 0.000 0.715 288 K HN 0.566 nan 8.250 nan 0.000 0.446 289 E N -0.223 119.990 120.200 0.021 0.000 2.118 289 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 289 E C 2.135 178.766 176.600 0.051 0.000 0.992 289 E CA 1.531 57.949 56.400 0.031 0.000 0.804 289 E CB -0.215 29.499 29.700 0.023 0.000 0.741 289 E HN 0.367 nan 8.360 nan 0.000 0.458 290 I N 1.219 121.820 120.570 0.052 0.000 2.226 290 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 290 I C 2.547 178.741 176.117 0.128 0.000 1.100 290 I CA 1.280 62.597 61.300 0.027 0.000 1.374 290 I CB -0.326 37.614 38.000 -0.099 0.000 1.057 290 I HN 0.111 nan 8.210 nan 0.000 0.413 291 S N 0.238 116.082 115.700 0.241 0.000 2.515 291 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 291 S C 1.416 176.120 174.600 0.173 0.000 0.987 291 S CA 0.536 58.927 58.200 0.318 0.000 0.936 291 S CB -0.344 62.938 63.200 0.137 0.000 0.766 291 S HN 0.423 nan 8.310 nan 0.000 0.528 292 N N 1.669 120.434 118.700 0.108 0.000 2.280 292 N HA 0.167 4.907 4.740 -0.000 0.000 0.192 292 N C 0.317 175.873 175.510 0.078 0.000 1.109 292 N CA 0.588 53.683 53.050 0.075 0.000 0.855 292 N CB 0.694 39.207 38.487 0.043 0.000 0.974 292 N HN 0.694 nan 8.380 nan 0.000 0.482 293 S N 0.000 115.759 115.700 0.098 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 293 S CA 0.000 58.255 58.200 0.091 0.000 1.107 293 S CB 0.000 63.245 63.200 0.076 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517