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 1bbt_1_2 DATA FIRST_RESID 9 DATA SEQUENCE LLEDRILTTR NGHTTSTTQS SVGVTYGYAT AEDFVSGPNT SGLETRVVQA DATA SEQUENCE ERFFKTHLFD WVTSDSFGRC HLLELPTDHK GVYGSLTDSY AYMRNGWDVE DATA SEQUENCE VTAVGNQFNG GCLLVAMVPE LCSIQKRELY QLTLFPHQFI NPRTNMTAHI DATA SEQUENCE TVPFVGVNRY DQYKVHKPWT LVVMVVAPLT VNTEGAPQIK VYANIAPTNV DATA SEQUENCE HVAGEFPSKE 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.864 176.870 -0.010 0.000 1.165 9 L CA 0.000 54.841 54.840 0.001 0.000 0.813 9 L CB 0.000 42.071 42.059 0.020 0.000 0.961 10 L N 0.058 121.276 121.223 -0.008 0.000 2.218 10 L HA 0.804 5.144 4.340 0.000 0.000 0.243 10 L C -0.971 175.893 176.870 -0.010 0.000 1.132 10 L CA -0.570 54.264 54.840 -0.009 0.000 1.052 10 L CB 1.581 43.640 42.059 0.001 0.000 1.599 10 L HN -0.022 nan 8.230 nan 0.000 0.468 11 E N -0.639 119.557 120.200 -0.007 0.000 2.408 11 E HA 0.249 4.599 4.350 0.000 0.000 0.275 11 E C -1.804 174.795 176.600 -0.002 0.000 0.935 11 E CA -0.490 55.907 56.400 -0.005 0.000 0.775 11 E CB 1.834 31.530 29.700 -0.007 0.000 1.277 11 E HN 0.435 nan 8.360 nan 0.000 0.455 12 D N 2.385 122.785 120.400 -0.001 0.000 2.638 12 D HA 0.220 4.860 4.640 0.000 0.000 0.245 12 D C -0.935 175.367 176.300 0.003 0.000 1.176 12 D CA -0.215 53.786 54.000 0.002 0.000 0.996 12 D CB -0.035 40.766 40.800 0.002 0.000 1.012 12 D HN 0.286 nan 8.370 nan 0.000 0.515 13 R N 2.648 123.150 120.500 0.004 0.000 2.629 13 R HA 0.402 4.742 4.340 0.000 0.000 0.275 13 R C -0.597 175.708 176.300 0.008 0.000 1.719 13 R CA -0.412 55.691 56.100 0.006 0.000 1.472 13 R CB 0.933 31.236 30.300 0.005 0.000 1.237 13 R HN 0.271 nan 8.270 nan 0.000 0.589 14 I N 3.131 123.707 120.570 0.008 0.000 2.354 14 I HA 0.337 4.507 4.170 0.000 0.000 0.286 14 I C -0.553 175.573 176.117 0.015 0.000 1.007 14 I CA -0.501 60.805 61.300 0.010 0.000 1.167 14 I CB 1.309 39.314 38.000 0.009 0.000 1.320 14 I HN 0.280 nan 8.210 nan 0.000 0.458 15 L N 5.704 126.939 121.223 0.021 0.000 2.362 15 L HA 0.610 4.950 4.340 0.000 0.000 0.271 15 L C -0.737 176.158 176.870 0.042 0.000 1.002 15 L CA -0.257 54.601 54.840 0.029 0.000 0.818 15 L CB 2.411 44.489 42.059 0.033 0.000 1.298 15 L HN 0.474 nan 8.230 nan 0.000 0.420 16 T N 1.592 116.175 114.554 0.049 0.000 2.792 16 T HA 0.423 4.773 4.350 0.000 0.000 0.280 16 T C -0.399 174.361 174.700 0.099 0.000 0.990 16 T CA -0.300 61.839 62.100 0.065 0.000 0.960 16 T CB 1.606 70.506 68.868 0.053 0.000 0.939 16 T HN 0.496 nan 8.240 nan 0.000 0.439 17 T N 3.285 117.933 114.554 0.157 0.000 2.823 17 T HA 0.629 4.979 4.350 0.000 0.000 0.279 17 T C -0.128 174.719 174.700 0.245 0.000 0.998 17 T CA -0.817 61.417 62.100 0.223 0.000 0.994 17 T CB 1.206 70.309 68.868 0.391 0.000 0.960 17 T HN 0.554 nan 8.240 nan 0.000 0.448 18 R N 2.205 122.805 120.500 0.167 0.000 2.561 18 R HA 0.558 4.898 4.340 0.000 0.000 0.297 18 R C -1.453 174.869 176.300 0.036 0.000 0.969 18 R CA -0.576 55.606 56.100 0.136 0.000 0.879 18 R CB 0.747 31.104 30.300 0.095 0.000 1.178 18 R HN 0.602 nan 8.270 nan 0.000 0.445 19 N N 3.002 121.681 118.700 -0.035 0.000 2.581 19 N HA 0.427 5.167 4.740 0.000 0.000 0.279 19 N C -0.711 174.731 175.510 -0.114 0.000 1.124 19 N CA 0.243 53.180 53.050 -0.187 0.000 0.833 19 N CB 2.057 40.231 38.487 -0.522 0.000 1.338 19 N HN 1.005 nan 8.380 nan 0.000 0.533 20 G N 1.018 109.758 108.800 -0.099 0.000 2.528 20 G HA2 -0.314 3.646 3.960 0.000 0.000 0.262 20 G HA3 -0.314 3.646 3.960 0.000 0.000 0.262 20 G C -0.240 174.628 174.900 -0.053 0.000 1.200 20 G CA -0.287 44.719 45.100 -0.156 0.000 0.951 20 G HN 0.668 nan 8.290 nan 0.000 0.566 21 H N 1.903 120.999 119.070 0.043 0.000 2.708 21 H HA 0.393 4.949 4.556 0.000 0.000 0.309 21 H C 1.226 176.603 175.328 0.081 0.000 1.084 21 H CA 1.160 57.240 56.048 0.054 0.000 1.165 21 H CB -0.869 28.922 29.762 0.049 0.000 1.388 21 H HN 0.793 nan 8.280 nan 0.000 0.553 22 T N -1.406 113.263 114.554 0.191 0.000 2.861 22 T HA 0.561 4.911 4.350 0.000 0.000 0.287 22 T C 0.278 175.142 174.700 0.274 0.000 1.003 22 T CA -0.951 61.291 62.100 0.236 0.000 0.977 22 T CB 2.791 71.845 68.868 0.310 0.000 0.996 22 T HN 0.194 nan 8.240 nan 0.000 0.448 23 T N -1.061 113.622 114.554 0.214 0.000 2.916 23 T HA 0.790 5.140 4.350 0.000 0.000 0.292 23 T C -0.601 174.154 174.700 0.091 0.000 1.055 23 T CA -0.889 61.328 62.100 0.195 0.000 1.009 23 T CB 1.891 70.829 68.868 0.116 0.000 1.118 23 T HN 0.836 nan 8.240 nan 0.000 0.497 24 S N 0.168 115.897 115.700 0.049 0.000 2.547 24 S HA 0.698 5.168 4.470 0.000 0.000 0.281 24 S C -1.179 173.405 174.600 -0.026 0.000 1.118 24 S CA -0.516 57.619 58.200 -0.108 0.000 0.947 24 S CB 1.551 64.527 63.200 -0.373 0.000 1.053 24 S HN 0.935 nan 8.310 nan 0.000 0.482 25 T N 3.568 118.100 114.554 -0.037 0.000 2.861 25 T HA 0.705 5.055 4.350 0.000 0.000 0.287 25 T C -0.927 173.761 174.700 -0.019 0.000 1.003 25 T CA -0.604 61.491 62.100 -0.008 0.000 0.977 25 T CB 1.691 70.557 68.868 -0.003 0.000 0.996 25 T HN 0.703 nan 8.240 nan 0.000 0.448 26 T N 1.634 116.187 114.554 -0.003 0.000 2.907 26 T HA 0.427 4.777 4.350 0.000 0.000 0.292 26 T C 0.552 175.254 174.700 0.003 0.000 1.043 26 T CA -0.956 61.140 62.100 -0.006 0.000 1.003 26 T CB 2.377 71.245 68.868 0.001 0.000 1.084 26 T HN 0.477 nan 8.240 nan 0.000 0.483 27 Q N 0.596 120.395 119.800 -0.001 0.000 2.282 27 Q HA 0.151 4.492 4.340 0.000 0.000 0.206 27 Q C 0.499 176.501 176.000 0.003 0.000 0.878 27 Q CA -0.049 55.755 55.803 0.002 0.000 0.944 27 Q CB 0.570 29.308 28.738 -0.001 0.000 1.100 27 Q HN 0.762 nan 8.270 nan 0.000 0.509 28 S N -0.974 114.728 115.700 0.005 0.000 2.222 28 S HA 0.287 4.757 4.470 0.000 0.000 0.173 28 S C 0.469 175.077 174.600 0.014 0.000 1.466 28 S CA -0.555 57.649 58.200 0.007 0.000 1.184 28 S CB 1.319 64.522 63.200 0.006 0.000 1.168 28 S HN 0.033 nan 8.310 nan 0.000 0.475 29 S N 1.664 117.372 115.700 0.015 0.000 2.388 29 S HA 0.012 4.482 4.470 0.000 0.000 0.223 29 S C 1.481 176.093 174.600 0.021 0.000 1.034 29 S CA 1.065 59.277 58.200 0.020 0.000 0.963 29 S CB -0.523 62.688 63.200 0.018 0.000 0.827 29 S HN 1.102 nan 8.310 nan 0.000 0.481 30 V N 0.052 119.976 119.914 0.018 0.000 1.453 30 V HA -0.240 3.880 4.120 0.000 0.000 0.040 30 V C 0.991 177.092 176.094 0.011 0.000 1.460 30 V CA 1.620 63.933 62.300 0.021 0.000 2.285 30 V CB -2.160 29.686 31.823 0.037 0.000 1.629 30 V HN 1.235 nan 8.190 nan 0.000 0.876 31 G N -1.930 106.868 108.800 -0.003 0.000 2.566 31 G HA2 0.265 4.225 3.960 0.000 0.000 0.599 31 G HA3 0.265 4.225 3.960 0.000 0.000 0.599 31 G C -0.740 174.111 174.900 -0.080 0.000 1.292 31 G CA -0.219 44.864 45.100 -0.028 0.000 0.922 31 G HN 1.773 nan 8.290 nan 0.000 0.514 32 V N -1.105 118.721 119.914 -0.147 0.000 2.628 32 V HA 0.890 5.010 4.120 0.000 0.000 0.306 32 V C 0.315 176.240 176.094 -0.281 0.000 1.045 32 V CA 0.326 62.449 62.300 -0.296 0.000 0.905 32 V CB 1.937 33.352 31.823 -0.681 0.000 0.997 32 V HN 1.418 nan 8.190 nan 0.000 0.436 33 T N 6.414 120.805 114.554 -0.272 0.000 2.743 33 T HA 0.485 4.835 4.350 0.000 0.000 0.293 33 T C -0.906 173.580 174.700 -0.358 0.000 0.945 33 T CA 0.403 62.371 62.100 -0.220 0.000 1.030 33 T CB 0.202 68.952 68.868 -0.196 0.000 0.912 33 T HN 0.623 nan 8.240 nan 0.000 0.483 34 Y N 1.691 121.943 120.300 -0.080 0.000 2.383 34 Y HA 0.488 5.038 4.550 0.000 0.000 0.344 34 Y C 1.054 176.909 175.900 -0.076 0.000 0.986 34 Y CA -0.624 57.439 58.100 -0.062 0.000 1.175 34 Y CB 1.062 39.499 38.460 -0.038 0.000 1.152 34 Y HN 0.760 nan 8.280 nan 0.000 0.511 35 G N 2.412 111.208 108.800 -0.006 0.000 2.322 35 G HA2 0.357 4.317 3.960 0.000 0.000 0.309 35 G HA3 0.357 4.317 3.960 0.000 0.000 0.309 35 G C -0.843 174.078 174.900 0.036 0.000 1.121 35 G CA -0.211 44.799 45.100 -0.150 0.000 0.886 35 G HN 0.800 nan 8.290 nan 0.000 0.447 36 Y N -1.062 119.345 120.300 0.178 0.000 4.543 36 Y HA -0.260 4.290 4.550 0.000 0.000 0.303 36 Y C 1.092 177.068 175.900 0.126 0.000 1.054 36 Y CA 1.299 59.495 58.100 0.160 0.000 1.902 36 Y CB -1.783 36.805 38.460 0.213 0.000 1.052 36 Y HN 1.609 nan 8.280 nan 0.000 0.448 37 A N -1.772 121.208 122.820 0.266 0.000 2.549 37 A HA 0.668 4.988 4.320 0.000 0.000 0.291 37 A C 0.430 178.091 177.584 0.129 0.000 1.034 37 A CA 0.114 52.251 52.037 0.166 0.000 0.655 37 A CB 0.449 19.543 19.000 0.156 0.000 1.299 37 A HN 0.003 nan 8.150 nan 0.000 0.427 38 T N -0.034 114.543 114.554 0.039 0.000 3.054 38 T HA 0.597 4.947 4.350 0.000 0.000 0.255 38 T C 0.271 174.953 174.700 -0.029 0.000 1.035 38 T CA 1.266 63.333 62.100 -0.055 0.000 0.941 38 T CB -0.261 68.524 68.868 -0.138 0.000 1.026 38 T HN 1.898 nan 8.240 nan 0.000 0.533 39 A N 0.397 123.221 122.820 0.007 0.000 2.608 39 A HA 0.666 4.986 4.320 0.000 0.000 0.292 39 A C -1.224 176.360 177.584 0.001 0.000 1.066 39 A CA -0.812 51.219 52.037 -0.010 0.000 0.676 39 A CB 1.080 20.048 19.000 -0.052 0.000 1.277 39 A HN 0.233 nan 8.150 nan 0.000 0.413 40 E N 0.697 120.890 120.200 -0.011 0.000 2.373 40 E HA 0.320 4.670 4.350 0.000 0.000 0.263 40 E C 0.116 176.657 176.600 -0.098 0.000 1.073 40 E CA -0.205 56.193 56.400 -0.003 0.000 0.894 40 E CB 0.643 30.346 29.700 0.004 0.000 1.008 40 E HN 0.691 nan 8.360 nan 0.000 0.420 41 D N 1.780 122.128 120.400 -0.087 0.000 2.348 41 D HA -0.045 4.595 4.640 0.000 0.000 0.272 41 D C -0.268 175.855 176.300 -0.295 0.000 1.237 41 D CA -0.206 53.645 54.000 -0.247 0.000 1.042 41 D CB 0.002 40.780 40.800 -0.035 0.000 1.117 41 D HN 0.264 nan 8.370 nan 0.000 0.548 42 F N -0.547 119.408 119.950 0.008 0.000 2.541 42 F HA 0.101 4.628 4.527 0.000 0.000 0.378 42 F C 1.548 177.321 175.800 -0.044 0.000 1.068 42 F CA -0.463 57.527 58.000 -0.016 0.000 1.199 42 F CB 0.783 39.780 39.000 -0.005 0.000 1.091 42 F HN -0.007 nan 8.300 nan 0.000 0.555 43 V N 2.059 121.993 119.914 0.032 0.000 3.306 43 V HA -0.042 4.078 4.120 0.000 0.000 0.264 43 V C 0.565 176.679 176.094 0.033 0.000 1.149 43 V CA 1.061 63.283 62.300 -0.129 0.000 1.143 43 V CB -0.166 31.412 31.823 -0.408 0.000 0.767 43 V HN 0.678 nan 8.190 nan 0.000 0.476 44 S N 0.195 115.942 115.700 0.079 0.000 2.667 44 S HA 0.688 5.158 4.470 0.000 0.000 0.304 44 S C 0.258 174.874 174.600 0.027 0.000 1.135 44 S CA -0.212 58.015 58.200 0.044 0.000 1.125 44 S CB 1.284 64.496 63.200 0.019 0.000 0.996 44 S HN 0.505 nan 8.310 nan 0.000 0.474 45 G N 2.578 111.379 108.800 0.002 0.000 3.175 45 G HA2 0.605 4.565 3.960 0.000 0.000 0.255 45 G HA3 0.605 4.565 3.960 0.000 0.000 0.255 45 G C -2.032 172.822 174.900 -0.077 0.000 1.352 45 G CA -1.326 43.755 45.100 -0.031 0.000 1.037 45 G HN 0.349 nan 8.290 nan 0.000 0.556 46 P HA -0.090 nan 4.420 nan 0.000 0.222 46 P C 1.056 178.283 177.300 -0.121 0.000 1.147 46 P CA 0.867 63.912 63.100 -0.091 0.000 0.790 46 P CB 0.049 31.704 31.700 -0.076 0.000 0.780 47 N N 0.269 118.886 118.700 -0.137 0.000 2.521 47 N HA -0.054 4.686 4.740 0.000 0.000 0.188 47 N C 0.790 176.116 175.510 -0.307 0.000 1.146 47 N CA 1.299 54.231 53.050 -0.196 0.000 0.893 47 N CB -0.863 37.520 38.487 -0.175 0.000 0.975 47 N HN 0.217 nan 8.380 nan 0.000 0.451 48 T N -5.031 109.334 114.554 -0.315 0.000 3.043 48 T HA 0.209 4.559 4.350 0.000 0.000 0.272 48 T C 0.291 174.855 174.700 -0.227 0.000 0.990 48 T CA -0.119 61.761 62.100 -0.367 0.000 0.897 48 T CB -0.251 68.265 68.868 -0.588 0.000 1.111 48 T HN 0.039 nan 8.240 nan 0.000 0.529 49 S N 1.106 116.705 115.700 -0.168 0.000 3.521 49 S HA -0.105 4.365 4.470 0.000 0.000 0.362 49 S C 1.602 176.146 174.600 -0.094 0.000 1.044 49 S CA 0.986 59.118 58.200 -0.113 0.000 1.091 49 S CB -2.040 61.102 63.200 -0.097 0.000 0.908 49 S HN 1.972 nan 8.310 nan 0.000 0.473 50 G N -0.999 107.740 108.800 -0.102 0.000 2.153 50 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 50 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 50 G C 0.260 175.119 174.900 -0.068 0.000 0.994 50 G CA 0.338 45.395 45.100 -0.072 0.000 0.698 50 G HN 0.616 nan 8.290 nan 0.000 0.521 51 L N 0.983 122.151 121.223 -0.093 0.000 2.607 51 L HA 0.287 4.627 4.340 0.000 0.000 0.228 51 L C 1.456 178.282 176.870 -0.074 0.000 1.123 51 L CA 0.449 55.247 54.840 -0.069 0.000 0.890 51 L CB -0.336 41.682 42.059 -0.068 0.000 1.103 51 L HN 0.653 nan 8.230 nan 0.000 0.468 52 E N 0.587 120.727 120.200 -0.099 0.000 2.349 52 E HA 0.369 4.719 4.350 0.000 0.000 0.262 52 E C -0.325 176.282 176.600 0.012 0.000 1.088 52 E CA -0.143 56.216 56.400 -0.069 0.000 0.899 52 E CB 1.186 30.834 29.700 -0.085 0.000 1.044 52 E HN 0.132 nan 8.360 nan 0.000 0.420 53 T N -0.740 113.814 114.554 -0.000 0.000 2.883 53 T HA 0.554 4.904 4.350 0.000 0.000 0.301 53 T C -0.404 174.217 174.700 -0.133 0.000 1.158 53 T CA -1.180 60.904 62.100 -0.026 0.000 1.007 53 T CB 1.698 70.521 68.868 -0.075 0.000 1.186 53 T HN 0.515 nan 8.240 nan 0.000 0.499 54 R N 0.680 121.044 120.500 -0.226 0.000 2.357 54 R HA 0.617 4.957 4.340 0.000 0.000 0.296 54 R C -0.626 175.496 176.300 -0.295 0.000 1.052 54 R CA -0.621 55.176 56.100 -0.504 0.000 0.988 54 R CB 0.857 30.904 30.300 -0.423 0.000 1.025 54 R HN 0.815 nan 8.270 nan 0.000 0.469 55 V N 6.349 126.100 119.914 -0.272 0.000 2.327 55 V HA 0.260 4.380 4.120 0.000 0.000 0.272 55 V C 0.383 176.402 176.094 -0.125 0.000 1.019 55 V CA -0.537 61.666 62.300 -0.161 0.000 0.814 55 V CB 1.319 33.061 31.823 -0.136 0.000 1.040 55 V HN 0.767 nan 8.190 nan 0.000 0.440 56 V N 4.944 124.787 119.914 -0.118 0.000 2.453 56 V HA -0.225 3.895 4.120 0.000 0.000 0.252 56 V C 2.444 178.488 176.094 -0.084 0.000 1.068 56 V CA 2.804 65.043 62.300 -0.102 0.000 1.070 56 V CB -0.407 31.362 31.823 -0.089 0.000 0.664 56 V HN 0.978 nan 8.190 nan 0.000 0.461 57 Q N -0.244 119.520 119.800 -0.060 0.000 2.364 57 Q HA -0.014 4.326 4.340 0.000 0.000 0.209 57 Q C 1.984 177.978 176.000 -0.010 0.000 0.977 57 Q CA 1.406 57.185 55.803 -0.039 0.000 0.885 57 Q CB -0.456 28.280 28.738 -0.004 0.000 0.941 57 Q HN 0.678 nan 8.270 nan 0.000 0.464 58 A N 0.330 123.150 122.820 -0.000 0.000 2.251 58 A HA 0.014 4.334 4.320 0.000 0.000 0.209 58 A C 0.133 177.727 177.584 0.017 0.000 1.187 58 A CA -0.024 52.045 52.037 0.053 0.000 0.823 58 A CB 0.122 19.195 19.000 0.120 0.000 0.846 58 A HN 0.190 nan 8.150 nan 0.000 0.486 59 E N 1.280 121.453 120.200 -0.044 0.000 1.964 59 E HA 0.329 4.679 4.350 0.000 0.000 0.264 59 E C -0.437 176.098 176.600 -0.110 0.000 1.120 59 E CA -0.226 56.118 56.400 -0.092 0.000 1.061 59 E CB 0.016 29.647 29.700 -0.114 0.000 1.190 59 E HN 0.654 nan 8.360 nan 0.000 0.459 60 R N 0.080 120.541 120.500 -0.065 0.000 2.733 60 R HA 0.397 4.737 4.340 0.000 0.000 0.272 60 R C -1.081 175.236 176.300 0.029 0.000 1.029 60 R CA -1.005 55.056 56.100 -0.066 0.000 0.888 60 R CB 0.535 30.855 30.300 0.033 0.000 1.251 60 R HN -0.077 nan 8.270 nan 0.000 0.464 61 F N 1.943 121.958 119.950 0.109 0.000 2.495 61 F HA 0.348 4.875 4.527 0.000 0.000 0.365 61 F C 0.210 176.116 175.800 0.177 0.000 1.090 61 F CA 0.059 58.109 58.000 0.082 0.000 1.235 61 F CB 0.485 39.485 39.000 0.000 0.000 1.119 61 F HN 0.437 nan 8.300 nan 0.000 0.562 62 F N 0.301 120.408 119.950 0.261 0.000 2.639 62 F HA 0.859 5.386 4.527 0.000 0.000 0.339 62 F C -1.256 174.596 175.800 0.087 0.000 1.071 62 F CA -1.722 56.348 58.000 0.117 0.000 0.994 62 F CB 1.280 40.291 39.000 0.019 0.000 1.341 62 F HN 0.205 nan 8.300 nan 0.000 0.498 63 K N 0.152 120.620 120.400 0.114 0.000 2.422 63 K HA 0.652 4.972 4.320 0.000 0.000 0.251 63 K C -1.352 175.296 176.600 0.080 0.000 0.933 63 K CA -0.945 55.339 56.287 -0.006 0.000 0.798 63 K CB 2.306 34.807 32.500 0.002 0.000 1.238 63 K HN 0.877 nan 8.250 nan 0.000 0.428 64 T N 0.444 115.041 114.554 0.072 0.000 2.923 64 T HA 0.182 4.532 4.350 0.000 0.000 0.311 64 T C -1.685 173.121 174.700 0.177 0.000 1.183 64 T CA -0.688 61.494 62.100 0.138 0.000 1.020 64 T CB 0.799 69.732 68.868 0.109 0.000 1.165 64 T HN 0.666 nan 8.240 nan 0.000 0.482 65 H N 3.558 122.683 119.070 0.091 0.000 2.629 65 H HA 0.533 5.089 4.556 0.000 0.000 0.357 65 H C 0.119 175.319 175.328 -0.214 0.000 1.121 65 H CA -0.276 55.670 56.048 -0.171 0.000 1.406 65 H CB 0.707 30.374 29.762 -0.158 0.000 1.456 65 H HN 0.373 nan 8.280 nan 0.000 0.579 66 L N 3.911 124.543 121.223 -0.985 0.000 2.488 66 L HA 0.325 4.665 4.340 0.000 0.000 0.186 66 L C -0.293 175.958 176.870 -1.031 0.000 1.124 66 L CA 1.011 55.364 54.840 -0.812 0.000 0.838 66 L CB -0.420 41.351 42.059 -0.481 0.000 1.107 66 L HN 0.738 nan 8.230 nan 0.000 0.494 67 F N -3.354 115.909 119.950 -1.146 0.000 2.858 67 F HA 0.541 5.068 4.527 0.000 0.000 0.319 67 F C -1.801 173.825 175.800 -0.290 0.000 1.166 67 F CA -1.636 55.996 58.000 -0.613 0.000 0.899 67 F CB 0.474 39.220 39.000 -0.423 0.000 1.332 67 F HN -0.253 nan 8.300 nan 0.000 0.461 68 D N 1.453 121.747 120.400 -0.176 0.000 2.381 68 D HA 0.132 4.772 4.640 0.000 0.000 0.235 68 D C -1.585 174.675 176.300 -0.066 0.000 1.068 68 D CA 0.251 54.147 54.000 -0.173 0.000 0.832 68 D CB 1.408 42.216 40.800 0.014 0.000 1.101 68 D HN 0.646 nan 8.370 nan 0.000 0.515 69 W N 5.324 126.369 121.300 -0.425 0.000 2.419 69 W HA 0.351 5.011 4.660 0.000 0.000 0.312 69 W C -0.740 175.758 176.519 -0.035 0.000 1.323 69 W CA -1.018 56.239 57.345 -0.147 0.000 1.293 69 W CB 0.060 29.386 29.460 -0.224 0.000 1.324 69 W HN 0.111 nan 8.180 nan 0.000 0.512 70 V N 3.657 123.676 119.914 0.174 0.000 2.960 70 V HA 0.533 4.653 4.120 0.000 0.000 0.315 70 V C 1.129 177.202 176.094 -0.034 0.000 1.087 70 V CA -0.161 62.133 62.300 -0.009 0.000 0.982 70 V CB 1.294 33.146 31.823 0.048 0.000 1.039 70 V HN 0.585 nan 8.190 nan 0.000 0.437 71 T N -1.015 113.484 114.554 -0.091 0.000 2.897 71 T HA -0.154 4.196 4.350 0.000 0.000 0.271 71 T C 1.539 176.251 174.700 0.020 0.000 1.084 71 T CA 1.774 63.834 62.100 -0.067 0.000 1.123 71 T CB -0.709 68.118 68.868 -0.068 0.000 0.865 71 T HN 1.257 nan 8.240 nan 0.000 0.496 72 S N 0.535 116.261 115.700 0.044 0.000 2.562 72 S HA 0.074 4.544 4.470 0.000 0.000 0.221 72 S C 0.272 174.929 174.600 0.096 0.000 0.975 72 S CA -0.403 57.834 58.200 0.061 0.000 0.918 72 S CB -0.270 62.959 63.200 0.049 0.000 0.772 72 S HN 0.448 nan 8.310 nan 0.000 0.531 73 D N 3.189 123.679 120.400 0.150 0.000 2.350 73 D HA 0.367 5.007 4.640 0.000 0.000 0.249 73 D C 0.445 176.851 176.300 0.177 0.000 1.119 73 D CA 0.269 54.376 54.000 0.177 0.000 0.886 73 D CB 1.582 42.560 40.800 0.297 0.000 1.195 73 D HN 0.482 nan 8.370 nan 0.000 0.437 74 S N 1.073 116.845 115.700 0.121 0.000 2.798 74 S HA 0.492 4.962 4.470 0.000 0.000 0.312 74 S C -0.053 174.609 174.600 0.103 0.000 1.122 74 S CA -0.996 57.286 58.200 0.137 0.000 0.949 74 S CB 0.904 64.175 63.200 0.119 0.000 1.235 74 S HN 0.339 nan 8.310 nan 0.000 0.552 75 F N 1.732 121.708 119.950 0.042 0.000 2.623 75 F HA 0.381 4.908 4.527 0.000 0.000 0.386 75 F C 1.423 177.203 175.800 -0.033 0.000 1.068 75 F CA 1.357 59.355 58.000 -0.003 0.000 1.265 75 F CB -0.625 38.364 39.000 -0.018 0.000 1.026 75 F HN 1.197 nan 8.300 nan 0.000 0.568 76 G N 4.534 112.658 108.800 -1.127 0.000 2.234 76 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 76 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 76 G C 0.621 175.247 174.900 -0.457 0.000 0.997 76 G CA -0.039 44.487 45.100 -0.956 0.000 0.623 76 G HN 0.854 nan 8.290 nan 0.000 0.514 77 R N 0.649 120.967 120.500 -0.304 0.000 2.522 77 R HA 0.427 4.767 4.340 0.000 0.000 0.284 77 R C -0.432 175.673 176.300 -0.325 0.000 1.032 77 R CA 0.625 56.582 56.100 -0.237 0.000 1.049 77 R CB -0.082 30.140 30.300 -0.131 0.000 0.956 77 R HN 0.308 nan 8.270 nan 0.000 0.422 78 C N 2.720 121.818 119.300 -0.337 0.000 2.614 78 C HA 0.463 4.923 4.460 0.000 0.000 0.320 78 C C -0.651 174.095 174.990 -0.407 0.000 1.200 78 C CA -0.608 58.196 59.018 -0.357 0.000 1.700 78 C CB 1.457 29.030 27.740 -0.278 0.000 2.275 78 C HN 0.896 nan 8.230 nan 0.000 0.492 79 H N 1.310 120.075 119.070 -0.508 0.000 2.782 79 H HA 0.733 5.289 4.556 0.000 0.000 0.347 79 H C -1.431 173.731 175.328 -0.276 0.000 1.038 79 H CA -0.387 55.396 56.048 -0.441 0.000 1.255 79 H CB 0.664 30.078 29.762 -0.580 0.000 1.623 79 H HN 0.417 nan 8.280 nan 0.000 0.525 80 L N 4.703 125.572 121.223 -0.591 0.000 2.325 80 L HA 0.443 4.783 4.340 0.000 0.000 0.278 80 L C -1.119 175.549 176.870 -0.336 0.000 1.023 80 L CA -0.774 53.852 54.840 -0.356 0.000 0.811 80 L CB 1.533 43.419 42.059 -0.288 0.000 1.249 80 L HN 0.605 nan 8.230 nan 0.000 0.431 81 L N 2.502 123.620 121.223 -0.175 0.000 2.446 81 L HA 0.463 4.803 4.340 0.000 0.000 0.268 81 L C -0.424 176.366 176.870 -0.132 0.000 0.975 81 L CA -0.131 54.635 54.840 -0.122 0.000 0.848 81 L CB 1.351 43.376 42.059 -0.056 0.000 1.225 81 L HN 0.609 nan 8.230 nan 0.000 0.410 82 E N 4.123 124.255 120.200 -0.114 0.000 2.366 82 E HA 0.399 4.749 4.350 0.000 0.000 0.266 82 E C -1.186 175.341 176.600 -0.122 0.000 1.051 82 E CA -0.575 55.764 56.400 -0.102 0.000 0.884 82 E CB 1.442 31.097 29.700 -0.076 0.000 1.006 82 E HN 0.285 nan 8.360 nan 0.000 0.417 83 L N 3.824 124.965 121.223 -0.137 0.000 2.386 83 L HA 0.379 4.719 4.340 0.000 0.000 0.271 83 L C -2.361 174.498 176.870 -0.018 0.000 0.993 83 L CA -2.523 52.166 54.840 -0.252 0.000 0.819 83 L CB 1.698 43.363 42.059 -0.657 0.000 1.294 83 L HN 0.375 nan 8.230 nan 0.000 0.414 84 P HA 0.143 nan 4.420 nan 0.000 0.272 84 P C -0.513 176.804 177.300 0.028 0.000 1.230 84 P CA -0.072 63.072 63.100 0.072 0.000 0.788 84 P CB 1.335 33.158 31.700 0.205 0.000 0.949 85 T N -0.179 114.414 114.554 0.065 0.000 2.844 85 T HA 0.212 4.562 4.350 0.000 0.000 0.274 85 T C -0.475 174.287 174.700 0.104 0.000 0.991 85 T CA -0.724 61.420 62.100 0.073 0.000 0.983 85 T CB 0.362 69.281 68.868 0.084 0.000 1.310 85 T HN 0.271 nan 8.240 nan 0.000 0.596 86 D N 1.946 122.401 120.400 0.092 0.000 2.424 86 D HA 0.159 4.799 4.640 0.000 0.000 0.244 86 D C -0.414 175.937 176.300 0.085 0.000 1.134 86 D CA 0.615 54.669 54.000 0.090 0.000 0.881 86 D CB 0.265 41.107 40.800 0.069 0.000 1.191 86 D HN 0.448 nan 8.370 nan 0.000 0.445 87 H N 1.842 120.893 119.070 -0.033 0.000 2.934 87 H HA 0.135 4.691 4.556 0.000 0.000 0.340 87 H C -0.565 174.748 175.328 -0.025 0.000 1.008 87 H CA -0.474 55.508 56.048 -0.109 0.000 1.317 87 H CB 1.001 30.657 29.762 -0.177 0.000 1.670 87 H HN 0.248 nan 8.280 nan 0.000 0.516 88 K N 3.263 123.656 120.400 -0.012 0.000 2.570 88 K HA 0.260 4.580 4.320 0.000 0.000 0.210 88 K C 0.573 177.233 176.600 0.101 0.000 1.048 88 K CA -0.070 56.250 56.287 0.054 0.000 1.167 88 K CB 1.199 33.704 32.500 0.007 0.000 0.892 88 K HN 0.616 nan 8.250 nan 0.000 0.480 89 G N -0.066 108.905 108.800 0.284 0.000 3.262 89 G HA2 0.160 4.120 3.960 0.000 0.000 0.229 89 G HA3 0.160 4.120 3.960 0.000 0.000 0.229 89 G C 0.672 175.746 174.900 0.290 0.000 1.280 89 G CA -0.277 44.988 45.100 0.275 0.000 0.951 89 G HN -0.059 nan 8.290 nan 0.000 0.589 90 V N -0.887 119.163 119.914 0.226 0.000 2.548 90 V HA -0.058 4.062 4.120 0.000 0.000 0.249 90 V C 2.012 178.132 176.094 0.043 0.000 1.055 90 V CA 2.323 64.694 62.300 0.119 0.000 1.065 90 V CB -1.002 30.877 31.823 0.093 0.000 0.681 90 V HN 0.626 nan 8.190 nan 0.000 0.462 91 Y N 2.481 122.640 120.300 -0.235 0.000 2.165 91 Y HA -0.005 4.545 4.550 0.000 0.000 0.286 91 Y C 2.413 178.124 175.900 -0.314 0.000 1.155 91 Y CA 2.186 60.048 58.100 -0.397 0.000 1.164 91 Y CB -0.892 37.127 38.460 -0.735 0.000 0.978 91 Y HN 0.298 nan 8.280 nan 0.000 0.513 92 G N -0.894 107.752 108.800 -0.257 0.000 2.440 92 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 92 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 92 G C 1.829 176.715 174.900 -0.022 0.000 1.154 92 G CA 1.381 46.467 45.100 -0.025 0.000 0.767 92 G HN 0.541 nan 8.290 nan 0.000 0.552 93 S N 0.134 115.844 115.700 0.018 0.000 2.428 93 S HA 0.030 4.500 4.470 0.000 0.000 0.230 93 S C 2.248 176.867 174.600 0.032 0.000 1.014 93 S CA 0.813 59.033 58.200 0.033 0.000 0.957 93 S CB -0.236 62.997 63.200 0.054 0.000 0.784 93 S HN 0.052 nan 8.310 nan 0.000 0.499 94 L N 2.982 124.203 121.223 -0.004 0.000 2.081 94 L HA -0.087 4.253 4.340 0.000 0.000 0.212 94 L C 2.947 179.868 176.870 0.085 0.000 1.080 94 L CA 2.266 57.143 54.840 0.063 0.000 0.754 94 L CB -1.701 40.290 42.059 -0.113 0.000 0.893 94 L HN 0.748 nan 8.230 nan 0.000 0.433 95 T N -5.406 109.132 114.554 -0.027 0.000 3.118 95 T HA -0.065 4.285 4.350 0.000 0.000 0.260 95 T C 1.281 176.070 174.700 0.148 0.000 1.139 95 T CA 0.885 63.019 62.100 0.057 0.000 1.085 95 T CB -0.189 68.706 68.868 0.045 0.000 0.934 95 T HN 0.220 nan 8.240 nan 0.000 0.518 96 D N 0.493 120.968 120.400 0.125 0.000 2.379 96 D HA 0.229 4.869 4.640 0.000 0.000 0.208 96 D C 1.446 177.878 176.300 0.220 0.000 1.065 96 D CA 0.186 54.272 54.000 0.143 0.000 0.848 96 D CB 0.599 41.430 40.800 0.052 0.000 0.949 96 D HN 0.428 nan 8.370 nan 0.000 0.509 97 S N -0.763 115.014 115.700 0.129 0.000 2.505 97 S HA 0.135 4.605 4.470 0.000 0.000 0.216 97 S C 0.047 174.303 174.600 -0.573 0.000 1.018 97 S CA -0.164 57.960 58.200 -0.126 0.000 0.911 97 S CB 0.842 63.851 63.200 -0.318 0.000 0.818 97 S HN 0.138 nan 8.310 nan 0.000 0.497 98 Y N -0.200 120.004 120.300 -0.161 0.000 2.462 98 Y HA 0.654 5.204 4.550 0.000 0.000 0.346 98 Y C 0.877 176.294 175.900 -0.805 0.000 0.976 98 Y CA -0.915 56.900 58.100 -0.476 0.000 1.044 98 Y CB 1.326 39.647 38.460 -0.231 0.000 1.230 98 Y HN -0.011 nan 8.280 nan 0.000 0.455 99 A N 1.776 123.982 122.820 -1.024 0.000 2.016 99 A HA 0.075 4.395 4.320 0.000 0.000 0.217 99 A C -0.547 176.490 177.584 -0.911 0.000 1.162 99 A CA 1.209 52.580 52.037 -1.111 0.000 0.662 99 A CB -0.224 18.089 19.000 -1.145 0.000 0.812 99 A HN 0.634 nan 8.150 nan 0.000 0.450 100 Y N -1.488 118.750 120.300 -0.104 0.000 2.442 100 Y HA 0.735 5.285 4.550 0.000 0.000 0.344 100 Y C -0.076 175.839 175.900 0.025 0.000 0.976 100 Y CA -0.759 57.325 58.100 -0.028 0.000 1.040 100 Y CB 1.623 40.072 38.460 -0.019 0.000 1.228 100 Y HN 0.061 nan 8.280 nan 0.000 0.451 101 M N 2.917 122.541 119.600 0.042 0.000 2.622 101 M HA 0.703 5.183 4.480 0.000 0.000 0.276 101 M C -1.458 174.598 176.300 -0.405 0.000 1.265 101 M CA -0.968 54.279 55.300 -0.088 0.000 0.850 101 M CB 3.874 36.402 32.600 -0.121 0.000 1.720 101 M HN 0.731 nan 8.290 nan 0.000 0.465 102 R N 0.904 121.103 120.500 -0.501 0.000 2.604 102 R HA 0.773 5.113 4.340 0.000 0.000 0.270 102 R C -1.791 174.335 176.300 -0.290 0.000 1.052 102 R CA -0.877 54.745 56.100 -0.795 0.000 0.902 102 R CB 1.382 30.644 30.300 -1.730 0.000 1.233 102 R HN 0.838 nan 8.270 nan 0.000 0.455 103 N N 0.424 119.090 118.700 -0.057 0.000 2.859 103 N HA 0.369 5.109 4.740 0.000 0.000 0.250 103 N C -1.104 174.327 175.510 -0.132 0.000 1.341 103 N CA -0.812 52.175 53.050 -0.105 0.000 0.881 103 N CB 1.822 40.195 38.487 -0.189 0.000 1.516 103 N HN 0.719 nan 8.380 nan 0.000 0.503 104 G N -0.721 107.940 108.800 -0.231 0.000 2.583 104 G HA2 0.653 4.613 3.960 0.000 0.000 0.280 104 G HA3 0.653 4.613 3.960 0.000 0.000 0.280 104 G C -1.612 172.858 174.900 -0.717 0.000 1.376 104 G CA -0.825 44.114 45.100 -0.268 0.000 1.043 104 G HN 0.525 nan 8.290 nan 0.000 0.538 105 W N -1.136 120.094 121.300 -0.116 0.000 2.998 105 W HA 0.453 5.113 4.660 0.000 0.000 0.335 105 W C -1.304 175.107 176.519 -0.180 0.000 1.110 105 W CA -0.573 56.663 57.345 -0.180 0.000 1.230 105 W CB 2.287 31.575 29.460 -0.286 0.000 1.405 105 W HN 0.388 nan 8.180 nan 0.000 0.493 106 D N 2.298 122.747 120.400 0.082 0.000 2.349 106 D HA 0.516 5.157 4.640 0.000 0.000 0.232 106 D C -1.371 174.938 176.300 0.014 0.000 1.071 106 D CA -0.246 53.774 54.000 0.034 0.000 0.832 106 D CB 1.414 42.208 40.800 -0.009 0.000 1.086 106 D HN 0.086 nan 8.370 nan 0.000 0.504 107 V N 4.115 123.986 119.914 -0.071 0.000 2.487 107 V HA 0.415 4.535 4.120 0.000 0.000 0.298 107 V C -0.179 175.722 176.094 -0.322 0.000 1.028 107 V CA -0.841 61.361 62.300 -0.164 0.000 0.860 107 V CB 1.773 33.490 31.823 -0.177 0.000 0.991 107 V HN 0.525 nan 8.190 nan 0.000 0.427 108 E N 3.625 123.639 120.200 -0.309 0.000 2.191 108 E HA 0.664 5.014 4.350 0.000 0.000 0.263 108 E C -1.866 174.598 176.600 -0.226 0.000 0.881 108 E CA -0.399 55.782 56.400 -0.366 0.000 0.757 108 E CB 2.202 31.642 29.700 -0.434 0.000 1.147 108 E HN 0.467 nan 8.360 nan 0.000 0.414 109 V N 3.288 123.104 119.914 -0.163 0.000 2.555 109 V HA 0.432 4.552 4.120 0.000 0.000 0.302 109 V C -0.116 175.928 176.094 -0.083 0.000 1.038 109 V CA -0.558 61.671 62.300 -0.119 0.000 0.887 109 V CB 2.118 33.876 31.823 -0.109 0.000 0.991 109 V HN 0.714 nan 8.190 nan 0.000 0.434 110 T N 3.427 117.948 114.554 -0.055 0.000 2.841 110 T HA 0.734 5.084 4.350 0.000 0.000 0.283 110 T C -0.474 174.228 174.700 0.002 0.000 1.000 110 T CA -0.230 61.858 62.100 -0.019 0.000 0.977 110 T CB 1.469 70.329 68.868 -0.013 0.000 0.979 110 T HN 0.937 nan 8.240 nan 0.000 0.446 111 A N 3.170 126.004 122.820 0.022 0.000 2.702 111 A HA 0.608 4.928 4.320 0.000 0.000 0.305 111 A C -0.362 177.272 177.584 0.085 0.000 1.213 111 A CA -0.648 51.419 52.037 0.050 0.000 0.745 111 A CB 0.483 19.528 19.000 0.074 0.000 1.161 111 A HN 0.831 nan 8.150 nan 0.000 0.445 112 V N 2.324 122.283 119.914 0.075 0.000 2.350 112 V HA 0.899 5.019 4.120 0.000 0.000 0.276 112 V C 0.371 176.496 176.094 0.052 0.000 1.028 112 V CA 0.760 63.095 62.300 0.058 0.000 0.860 112 V CB 0.777 32.621 31.823 0.034 0.000 0.990 112 V HN 0.986 nan 8.190 nan 0.000 0.453 113 G N 5.646 114.473 108.800 0.046 0.000 3.387 113 G HA2 0.508 4.468 3.960 0.000 0.000 0.194 113 G HA3 0.508 4.468 3.960 0.000 0.000 0.194 113 G C -0.288 174.630 174.900 0.030 0.000 1.417 113 G CA -0.100 45.013 45.100 0.022 0.000 0.777 113 G HN 1.075 nan 8.290 nan 0.000 0.721 114 N N -1.678 117.043 118.700 0.035 0.000 3.204 114 N HA 0.163 4.903 4.740 0.000 0.000 0.285 114 N C 0.322 175.836 175.510 0.008 0.000 1.536 114 N CA -0.470 52.609 53.050 0.049 0.000 0.832 114 N CB 1.309 39.867 38.487 0.119 0.000 1.645 114 N HN 0.365 nan 8.380 nan 0.000 0.586 115 Q N 0.059 119.812 119.800 -0.078 0.000 2.482 115 Q HA 0.006 4.346 4.340 0.000 0.000 0.209 115 Q C -0.089 175.640 176.000 -0.453 0.000 0.961 115 Q CA 1.043 56.691 55.803 -0.258 0.000 0.945 115 Q CB -0.486 28.040 28.738 -0.353 0.000 1.012 115 Q HN 0.669 nan 8.270 nan 0.000 0.515 116 F N 0.915 120.856 119.950 -0.015 0.000 2.727 116 F HA 0.280 4.807 4.527 0.000 0.000 0.302 116 F C 0.333 176.111 175.800 -0.036 0.000 1.097 116 F CA -0.622 57.364 58.000 -0.022 0.000 1.330 116 F CB 0.215 39.201 39.000 -0.024 0.000 1.084 116 F HN 0.030 nan 8.300 nan 0.000 0.578 117 N N -0.407 118.326 118.700 0.054 0.000 2.483 117 N HA 0.509 5.249 4.740 0.000 0.000 0.269 117 N C 0.360 175.855 175.510 -0.025 0.000 1.209 117 N CA 0.036 53.075 53.050 -0.017 0.000 0.969 117 N CB 0.859 39.300 38.487 -0.077 0.000 1.173 117 N HN 0.171 nan 8.380 nan 0.000 0.475 118 G N -1.395 107.383 108.800 -0.038 0.000 2.788 118 G HA2 0.786 4.746 3.960 0.000 0.000 0.293 118 G HA3 0.786 4.746 3.960 0.000 0.000 0.293 118 G C -0.460 174.460 174.900 0.033 0.000 1.305 118 G CA -0.299 44.804 45.100 0.007 0.000 1.005 118 G HN 0.788 nan 8.290 nan 0.000 0.496 119 G N -2.382 106.501 108.800 0.139 0.000 2.434 119 G HA2 0.428 4.388 3.960 0.000 0.000 0.671 119 G HA3 0.428 4.388 3.960 0.000 0.000 0.671 119 G C -0.770 174.389 174.900 0.433 0.000 1.280 119 G CA 0.186 45.469 45.100 0.305 0.000 0.975 119 G HN 2.140 nan 8.290 nan 0.000 0.510 120 C N -0.258 119.338 119.300 0.494 0.000 3.113 120 C HA 0.696 5.156 4.460 0.000 0.000 0.376 120 C C -0.716 174.293 174.990 0.032 0.000 1.077 120 C CA -0.674 58.502 59.018 0.264 0.000 1.253 120 C CB 0.264 28.120 27.740 0.193 0.000 1.637 120 C HN 0.927 nan 8.230 nan 0.000 0.535 121 L N 4.604 125.759 121.223 -0.113 0.000 2.334 121 L HA 0.698 5.038 4.340 0.000 0.000 0.273 121 L C -0.554 176.288 176.870 -0.047 0.000 1.013 121 L CA -0.770 53.923 54.840 -0.246 0.000 0.816 121 L CB 1.661 43.456 42.059 -0.441 0.000 1.278 121 L HN 0.575 nan 8.230 nan 0.000 0.431 122 L N 3.795 124.937 121.223 -0.135 0.000 2.296 122 L HA 0.613 4.953 4.340 0.000 0.000 0.286 122 L C -0.575 176.151 176.870 -0.240 0.000 1.023 122 L CA -0.337 54.320 54.840 -0.305 0.000 0.812 122 L CB 1.736 43.581 42.059 -0.357 0.000 1.223 122 L HN 0.369 nan 8.230 nan 0.000 0.421 123 V N 4.519 124.307 119.914 -0.210 0.000 2.459 123 V HA 1.003 5.123 4.120 0.000 0.000 0.295 123 V C -0.443 175.586 176.094 -0.108 0.000 1.029 123 V CA 0.290 62.504 62.300 -0.142 0.000 0.874 123 V CB 1.096 32.852 31.823 -0.112 0.000 0.985 123 V HN 1.158 nan 8.190 nan 0.000 0.438 124 A N 7.269 130.039 122.820 -0.083 0.000 2.454 124 A HA 0.909 5.229 4.320 0.000 0.000 0.302 124 A C -0.699 176.865 177.584 -0.032 0.000 1.079 124 A CA -0.915 51.113 52.037 -0.015 0.000 0.731 124 A CB 2.112 21.129 19.000 0.027 0.000 1.299 124 A HN 0.842 nan 8.150 nan 0.000 0.413 125 M N 2.531 122.136 119.600 0.009 0.000 2.101 125 M HA 0.371 4.851 4.480 0.000 0.000 0.340 125 M C -0.991 175.475 176.300 0.276 0.000 1.057 125 M CA -0.372 54.947 55.300 0.031 0.000 0.984 125 M CB 0.866 33.338 32.600 -0.213 0.000 1.560 125 M HN 0.389 nan 8.290 nan 0.000 0.435 126 V N 6.948 126.952 119.914 0.150 0.000 2.417 126 V HA 0.505 4.625 4.120 0.000 0.000 0.291 126 V C -2.055 174.007 176.094 -0.052 0.000 1.024 126 V CA -1.464 60.703 62.300 -0.222 0.000 0.861 126 V CB 1.843 33.258 31.823 -0.681 0.000 0.985 126 V HN 0.609 nan 8.190 nan 0.000 0.436 127 P HA 0.225 nan 4.420 nan 0.000 0.281 127 P C -0.355 176.782 177.300 -0.272 0.000 1.249 127 P CA 0.017 62.824 63.100 -0.488 0.000 0.810 127 P CB 0.693 31.961 31.700 -0.720 0.000 1.008 128 E N -0.541 119.516 120.200 -0.239 0.000 2.228 128 E HA -0.219 4.131 4.350 0.000 0.000 0.213 128 E C -0.367 176.164 176.600 -0.115 0.000 1.282 128 E CA 0.511 56.836 56.400 -0.126 0.000 0.707 128 E CB -1.829 27.831 29.700 -0.066 0.000 1.150 128 E HN 0.356 nan 8.360 nan 0.000 0.362 129 L N 0.640 121.783 121.223 -0.134 0.000 2.353 129 L HA 0.217 4.557 4.340 0.000 0.000 0.269 129 L C 0.016 176.826 176.870 -0.100 0.000 1.085 129 L CA -0.518 54.243 54.840 -0.132 0.000 0.938 129 L CB 0.768 42.723 42.059 -0.174 0.000 1.312 129 L HN 0.316 nan 8.230 nan 0.000 0.429 130 C N 4.661 123.918 119.300 -0.072 0.000 2.896 130 C HA 0.376 4.836 4.460 0.000 0.000 0.499 130 C C 0.944 175.901 174.990 -0.054 0.000 1.022 130 C CA 0.343 59.331 59.018 -0.050 0.000 1.127 130 C CB -2.834 24.891 27.740 -0.026 0.000 1.452 130 C HN 1.081 nan 8.230 nan 0.000 0.580 131 S N 1.792 117.448 115.700 -0.073 0.000 3.599 131 S HA -0.253 4.217 4.470 0.000 0.000 0.840 131 S C -0.822 173.741 174.600 -0.061 0.000 1.349 131 S CA 0.168 58.324 58.200 -0.074 0.000 0.947 131 S CB -0.357 62.807 63.200 -0.059 0.000 0.426 131 S HN 0.987 nan 8.310 nan 0.000 0.402 132 I N 1.526 122.058 120.570 -0.063 0.000 2.569 132 I HA 0.539 4.709 4.170 0.000 0.000 0.296 132 I C 0.064 176.168 176.117 -0.021 0.000 1.028 132 I CA -0.561 60.715 61.300 -0.040 0.000 1.082 132 I CB 1.885 39.847 38.000 -0.063 0.000 1.264 132 I HN 0.873 nan 8.210 nan 0.000 0.429 133 Q N 3.673 123.479 119.800 0.009 0.000 2.249 133 Q HA 0.215 4.555 4.340 0.000 0.000 0.226 133 Q C 0.529 176.551 176.000 0.036 0.000 0.983 133 Q CA -0.556 55.258 55.803 0.018 0.000 0.930 133 Q CB 1.166 29.924 28.738 0.032 0.000 1.193 133 Q HN 0.492 nan 8.270 nan 0.000 0.508 134 K N 1.095 121.521 120.400 0.044 0.000 2.002 134 K HA -0.135 4.185 4.320 0.000 0.000 0.209 134 K C 1.634 178.354 176.600 0.200 0.000 1.048 134 K CA 1.771 58.106 56.287 0.079 0.000 0.930 134 K CB 0.032 32.577 32.500 0.074 0.000 0.714 134 K HN 0.430 nan 8.250 nan 0.000 0.438 135 R N 0.680 121.291 120.500 0.183 0.000 2.193 135 R HA -0.100 4.240 4.340 0.000 0.000 0.229 135 R C 1.997 178.454 176.300 0.263 0.000 1.110 135 R CA 1.440 57.670 56.100 0.216 0.000 0.988 135 R CB -0.194 30.147 30.300 0.068 0.000 0.871 135 R HN 0.495 nan 8.270 nan 0.000 0.458 136 E N 0.629 120.939 120.200 0.183 0.000 2.285 136 E HA -0.052 4.298 4.350 0.000 0.000 0.194 136 E C 1.950 178.666 176.600 0.194 0.000 0.997 136 E CA 0.352 56.852 56.400 0.168 0.000 0.845 136 E CB -0.022 29.751 29.700 0.122 0.000 0.782 136 E HN 0.285 nan 8.360 nan 0.000 0.491 137 L N 0.157 121.485 121.223 0.174 0.000 2.187 137 L HA -0.203 4.137 4.340 0.000 0.000 0.213 137 L C 1.782 178.738 176.870 0.143 0.000 1.100 137 L CA 1.054 55.948 54.840 0.090 0.000 0.765 137 L CB -0.512 41.511 42.059 -0.059 0.000 0.904 137 L HN 0.199 nan 8.230 nan 0.000 0.437 138 Y N -0.051 120.355 120.300 0.177 0.000 2.639 138 Y HA -0.149 4.401 4.550 0.000 0.000 0.297 138 Y C 1.828 177.778 175.900 0.084 0.000 1.151 138 Y CA 0.795 58.984 58.100 0.148 0.000 1.335 138 Y CB -0.218 38.304 38.460 0.104 0.000 0.994 138 Y HN 0.306 nan 8.280 nan 0.000 0.548 139 Q N -0.976 118.947 119.800 0.205 0.000 2.110 139 Q HA 0.129 4.469 4.340 0.000 0.000 0.232 139 Q C 1.162 177.210 176.000 0.080 0.000 0.810 139 Q CA -0.097 55.773 55.803 0.112 0.000 1.083 139 Q CB 0.307 29.101 28.738 0.093 0.000 1.193 139 Q HN 0.351 nan 8.270 nan 0.000 0.471 140 L N 0.905 122.185 121.223 0.096 0.000 2.362 140 L HA -0.094 4.246 4.340 0.000 0.000 0.219 140 L C 2.167 179.074 176.870 0.061 0.000 1.134 140 L CA 1.797 56.733 54.840 0.159 0.000 0.807 140 L CB -0.062 42.035 42.059 0.063 0.000 0.927 140 L HN 0.264 nan 8.230 nan 0.000 0.447 141 T N -4.004 110.469 114.554 -0.136 0.000 3.113 141 T HA -0.101 4.250 4.350 0.000 0.000 0.263 141 T C 1.822 176.482 174.700 -0.066 0.000 1.143 141 T CA 0.627 62.520 62.100 -0.345 0.000 1.090 141 T CB -0.537 68.138 68.868 -0.322 0.000 0.922 141 T HN 0.340 nan 8.240 nan 0.000 0.521 142 L N -0.770 120.371 121.223 -0.137 0.000 2.265 142 L HA 0.168 4.508 4.340 0.000 0.000 0.215 142 L C 0.453 177.121 176.870 -0.337 0.000 1.117 142 L CA 0.566 55.247 54.840 -0.265 0.000 0.782 142 L CB -0.445 41.323 42.059 -0.484 0.000 0.914 142 L HN 0.240 nan 8.230 nan 0.000 0.441 143 F N -0.565 119.466 119.950 0.134 0.000 2.403 143 F HA 0.355 4.882 4.527 0.000 0.000 0.326 143 F C -1.802 174.054 175.800 0.094 0.000 1.081 143 F CA -3.150 54.932 58.000 0.137 0.000 1.041 143 F CB -0.328 38.748 39.000 0.126 0.000 1.234 143 F HN -0.367 nan 8.300 nan 0.000 0.503 144 P HA 0.015 nan 4.420 nan 0.000 0.258 144 P C -0.886 176.443 177.300 0.048 0.000 1.172 144 P CA 0.842 63.908 63.100 -0.056 0.000 0.762 144 P CB -0.015 31.560 31.700 -0.209 0.000 0.764 145 H N 1.556 120.577 119.070 -0.082 0.000 2.933 145 H HA 0.668 5.224 4.556 0.000 0.000 0.310 145 H C -1.475 173.767 175.328 -0.143 0.000 1.351 145 H CA -0.965 55.004 56.048 -0.131 0.000 1.137 145 H CB 1.563 31.216 29.762 -0.181 0.000 1.853 145 H HN 0.361 nan 8.280 nan 0.000 0.539 146 Q N 0.225 119.986 119.800 -0.065 0.000 2.578 146 Q HA 0.417 4.757 4.340 0.000 0.000 0.284 146 Q C -1.926 174.019 176.000 -0.091 0.000 0.960 146 Q CA -0.644 55.133 55.803 -0.043 0.000 0.809 146 Q CB 2.909 31.627 28.738 -0.033 0.000 1.462 146 Q HN 0.403 nan 8.270 nan 0.000 0.392 147 F N 1.213 121.214 119.950 0.084 0.000 2.483 147 F HA 0.601 5.128 4.527 0.000 0.000 0.329 147 F C 0.083 175.893 175.800 0.016 0.000 1.064 147 F CA -0.620 57.408 58.000 0.046 0.000 0.986 147 F CB 1.114 40.143 39.000 0.049 0.000 1.218 147 F HN 0.304 nan 8.300 nan 0.000 0.484 148 I N 1.973 122.665 120.570 0.202 0.000 2.389 148 I HA 0.279 4.449 4.170 0.000 0.000 0.288 148 I C -0.815 175.398 176.117 0.160 0.000 0.999 148 I CA -0.397 60.980 61.300 0.128 0.000 1.129 148 I CB 1.514 39.543 38.000 0.048 0.000 1.288 148 I HN 0.593 nan 8.210 nan 0.000 0.444 149 N N 7.558 126.343 118.700 0.142 0.000 2.504 149 N HA 0.332 5.072 4.740 0.000 0.000 0.280 149 N C -2.330 173.239 175.510 0.099 0.000 1.052 149 N CA -1.639 51.489 53.050 0.130 0.000 0.887 149 N CB 2.479 41.009 38.487 0.071 0.000 1.323 149 N HN 0.156 nan 8.380 nan 0.000 0.509 150 P HA -0.195 nan 4.420 nan 0.000 0.217 150 P C 0.985 178.285 177.300 0.000 0.000 1.148 150 P CA 1.327 64.469 63.100 0.071 0.000 0.828 150 P CB 0.081 31.825 31.700 0.073 0.000 0.783 151 R N -1.710 118.779 120.500 -0.018 0.000 2.235 151 R HA 0.050 4.390 4.340 0.000 0.000 0.213 151 R C 0.987 177.258 176.300 -0.048 0.000 1.059 151 R CA 1.458 57.518 56.100 -0.066 0.000 0.997 151 R CB -1.236 29.027 30.300 -0.062 0.000 0.884 151 R HN 0.123 nan 8.270 nan 0.000 0.462 152 T N -0.398 114.147 114.554 -0.015 0.000 3.058 152 T HA 0.078 4.428 4.350 0.000 0.000 0.247 152 T C 0.108 174.811 174.700 0.005 0.000 0.987 152 T CA 0.518 62.613 62.100 -0.008 0.000 1.062 152 T CB 0.107 68.977 68.868 0.004 0.000 1.048 152 T HN 0.599 nan 8.240 nan 0.000 0.468 153 N N -1.006 117.708 118.700 0.024 0.000 2.927 153 N HA 0.503 5.243 4.740 0.000 0.000 0.248 153 N C -0.269 175.267 175.510 0.043 0.000 1.443 153 N CA -0.790 52.277 53.050 0.030 0.000 0.870 153 N CB 1.482 39.992 38.487 0.038 0.000 1.444 153 N HN -0.068 nan 8.380 nan 0.000 0.519 154 M N -0.551 119.070 119.600 0.035 0.000 2.211 154 M HA 0.281 4.761 4.480 0.000 0.000 0.338 154 M C -1.007 175.306 176.300 0.022 0.000 0.893 154 M CA 0.324 55.647 55.300 0.037 0.000 1.096 154 M CB 0.984 33.599 32.600 0.024 0.000 1.923 154 M HN 0.715 nan 8.290 nan 0.000 0.656 155 T N 0.626 115.189 114.554 0.016 0.000 2.876 155 T HA 0.783 5.133 4.350 0.000 0.000 0.289 155 T C -1.051 173.655 174.700 0.011 0.000 1.014 155 T CA -0.706 61.393 62.100 -0.002 0.000 0.986 155 T CB 2.015 70.882 68.868 -0.003 0.000 1.021 155 T HN 0.159 nan 8.240 nan 0.000 0.458 156 A N 2.097 124.911 122.820 -0.010 0.000 2.365 156 A HA 0.746 5.066 4.320 0.000 0.000 0.318 156 A C -1.209 176.376 177.584 0.003 0.000 1.091 156 A CA -0.596 51.440 52.037 -0.001 0.000 0.763 156 A CB 1.026 20.008 19.000 -0.031 0.000 1.248 156 A HN 0.838 nan 8.150 nan 0.000 0.442 157 H N 1.933 120.952 119.070 -0.084 0.000 2.744 157 H HA 0.663 5.219 4.556 0.000 0.000 0.339 157 H C -1.750 173.481 175.328 -0.162 0.000 1.004 157 H CA -0.699 55.286 56.048 -0.104 0.000 1.257 157 H CB 0.974 30.683 29.762 -0.088 0.000 1.552 157 H HN 0.566 nan 8.280 nan 0.000 0.522 158 I N 3.808 124.427 120.570 0.083 0.000 2.582 158 I HA 0.247 4.417 4.170 0.000 0.000 0.292 158 I C -0.297 175.761 176.117 -0.097 0.000 1.066 158 I CA -0.507 60.740 61.300 -0.088 0.000 1.053 158 I CB 2.475 40.392 38.000 -0.140 0.000 1.241 158 I HN 0.438 nan 8.210 nan 0.000 0.421 159 T N 4.899 119.312 114.554 -0.236 0.000 2.824 159 T HA 0.634 4.984 4.350 0.000 0.000 0.282 159 T C -0.828 173.790 174.700 -0.136 0.000 0.993 159 T CA -0.537 61.458 62.100 -0.175 0.000 0.967 159 T CB 2.268 70.986 68.868 -0.251 0.000 0.960 159 T HN 0.224 nan 8.240 nan 0.000 0.441 160 V N 5.351 125.193 119.914 -0.121 0.000 2.841 160 V HA 0.632 4.752 4.120 0.000 0.000 0.310 160 V C -2.205 173.913 176.094 0.040 0.000 1.090 160 V CA -2.149 60.080 62.300 -0.119 0.000 0.930 160 V CB 2.875 34.358 31.823 -0.567 0.000 1.014 160 V HN 0.687 nan 8.190 nan 0.000 0.425 161 P HA 0.264 nan 4.420 nan 0.000 0.282 161 P C -0.690 176.902 177.300 0.486 0.000 1.287 161 P CA -0.527 62.742 63.100 0.281 0.000 0.792 161 P CB 0.859 32.720 31.700 0.267 0.000 1.163 162 F N 1.459 121.563 119.950 0.257 0.000 2.529 162 F HA 0.275 4.802 4.527 0.000 0.000 0.365 162 F C -0.194 175.785 175.800 0.299 0.000 1.102 162 F CA 0.448 58.631 58.000 0.305 0.000 1.271 162 F CB 0.220 39.285 39.000 0.109 0.000 1.120 162 F HN 0.165 nan 8.300 nan 0.000 0.579 163 V N 2.570 122.121 119.914 -0.604 0.000 3.040 163 V HA 1.076 5.196 4.120 0.000 0.000 0.312 163 V C -0.349 175.243 176.094 -0.838 0.000 1.115 163 V CA -0.239 61.739 62.300 -0.536 0.000 0.998 163 V CB 1.118 32.721 31.823 -0.365 0.000 1.042 163 V HN 1.405 nan 8.190 nan 0.000 0.433 164 G N 0.241 108.786 108.800 -0.425 0.000 2.347 164 G HA2 0.484 4.444 3.960 0.000 0.000 0.303 164 G HA3 0.484 4.444 3.960 0.000 0.000 0.303 164 G C -0.018 174.818 174.900 -0.105 0.000 1.481 164 G CA 0.304 45.246 45.100 -0.264 0.000 0.914 164 G HN 1.990 nan 8.290 nan 0.000 0.638 165 V N -2.095 117.766 119.914 -0.088 0.000 2.867 165 V HA 0.139 4.259 4.120 0.000 0.000 0.260 165 V C 0.679 176.775 176.094 0.005 0.000 1.099 165 V CA 1.588 63.861 62.300 -0.045 0.000 1.122 165 V CB -1.127 30.659 31.823 -0.062 0.000 0.708 165 V HN 0.494 nan 8.190 nan 0.000 0.490 166 N N -0.143 118.587 118.700 0.050 0.000 2.269 166 N HA 0.462 5.202 4.740 0.000 0.000 0.304 166 N C 0.481 176.146 175.510 0.258 0.000 1.072 166 N CA -0.681 52.440 53.050 0.119 0.000 0.802 166 N CB 1.821 40.375 38.487 0.111 0.000 1.348 166 N HN 0.056 nan 8.380 nan 0.000 0.484 167 R N 1.153 121.790 120.500 0.228 0.000 2.189 167 R HA 0.024 4.364 4.340 0.000 0.000 0.218 167 R C -0.483 175.893 176.300 0.127 0.000 1.074 167 R CA 1.324 57.583 56.100 0.265 0.000 0.991 167 R CB 0.169 30.598 30.300 0.215 0.000 0.883 167 R HN 0.532 nan 8.270 nan 0.000 0.457 168 Y N -0.895 119.398 120.300 -0.012 0.000 2.545 168 Y HA 0.353 4.903 4.550 0.000 0.000 0.348 168 Y C -0.431 175.510 175.900 0.068 0.000 1.002 168 Y CA -1.500 56.527 58.100 -0.121 0.000 1.039 168 Y CB 1.877 40.264 38.460 -0.122 0.000 1.271 168 Y HN -0.107 nan 8.280 nan 0.000 0.467 169 D N 0.308 120.777 120.400 0.115 0.000 2.450 169 D HA 0.362 5.002 4.640 0.000 0.000 0.238 169 D C -1.438 174.860 176.300 -0.002 0.000 1.020 169 D CA -0.568 53.506 54.000 0.123 0.000 1.010 169 D CB 1.827 42.711 40.800 0.140 0.000 1.342 169 D HN 0.571 nan 8.370 nan 0.000 0.530 170 Q N 1.753 121.591 119.800 0.064 0.000 2.456 170 Q HA 0.184 4.524 4.340 0.000 0.000 0.252 170 Q C -0.218 175.882 176.000 0.165 0.000 1.042 170 Q CA -0.543 55.283 55.803 0.038 0.000 0.766 170 Q CB 1.189 29.979 28.738 0.087 0.000 1.196 170 Q HN 0.424 nan 8.270 nan 0.000 0.504 171 Y N 0.670 121.085 120.300 0.193 0.000 2.497 171 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 171 Y C 1.747 177.739 175.900 0.153 0.000 1.137 171 Y CA 0.638 58.859 58.100 0.202 0.000 1.285 171 Y CB 0.114 38.695 38.460 0.201 0.000 0.991 171 Y HN 0.362 nan 8.280 nan 0.000 0.556 172 K N -0.084 120.478 120.400 0.270 0.000 2.439 172 K HA -0.025 4.295 4.320 0.000 0.000 0.197 172 K C 1.384 178.080 176.600 0.161 0.000 1.041 172 K CA 0.987 57.385 56.287 0.184 0.000 0.970 172 K CB 0.054 32.635 32.500 0.135 0.000 0.773 172 K HN 0.310 nan 8.250 nan 0.000 0.479 173 V N -3.539 116.490 119.914 0.192 0.000 3.398 173 V HA 0.302 4.422 4.120 0.000 0.000 0.298 173 V C -0.084 176.154 176.094 0.242 0.000 1.496 173 V CA -0.512 61.892 62.300 0.174 0.000 1.044 173 V CB -0.099 31.811 31.823 0.144 0.000 0.880 173 V HN 0.136 nan 8.190 nan 0.000 0.443 174 H N 0.938 120.119 119.070 0.185 0.000 2.954 174 H HA 0.653 5.209 4.556 0.000 0.000 0.361 174 H C -1.746 173.738 175.328 0.260 0.000 1.122 174 H CA -0.548 55.608 56.048 0.180 0.000 1.217 174 H CB 2.607 32.471 29.762 0.170 0.000 1.776 174 H HN 0.109 nan 8.280 nan 0.000 0.533 175 K N 6.274 126.421 120.400 -0.420 0.000 2.464 175 K HA 0.268 4.588 4.320 0.000 0.000 0.252 175 K C -1.840 174.508 176.600 -0.421 0.000 1.000 175 K CA -2.266 53.886 56.287 -0.226 0.000 0.951 175 K CB 1.624 34.050 32.500 -0.122 0.000 1.183 175 K HN 0.428 nan 8.250 nan 0.000 0.445 176 P HA -0.092 nan 4.420 nan 0.000 0.221 176 P C -0.614 176.551 177.300 -0.226 0.000 1.150 176 P CA 0.811 63.819 63.100 -0.154 0.000 0.800 176 P CB 0.322 32.020 31.700 -0.003 0.000 0.787 177 W N -0.788 120.514 121.300 0.003 0.000 2.883 177 W HA 0.399 5.059 4.660 0.000 0.000 0.335 177 W C -0.580 175.856 176.519 -0.139 0.000 1.083 177 W CA -0.418 56.910 57.345 -0.029 0.000 1.233 177 W CB 1.829 31.324 29.460 0.058 0.000 1.412 177 W HN -0.448 nan 8.180 nan 0.000 0.490 178 T N 3.915 118.555 114.554 0.143 0.000 2.812 178 T HA 0.364 4.714 4.350 0.000 0.000 0.282 178 T C -1.154 173.515 174.700 -0.051 0.000 0.990 178 T CA -0.660 61.425 62.100 -0.027 0.000 0.960 178 T CB 1.063 69.878 68.868 -0.089 0.000 0.948 178 T HN 0.273 nan 8.240 nan 0.000 0.438 179 L N 5.427 126.576 121.223 -0.123 0.000 2.319 179 L HA 0.746 5.086 4.340 0.000 0.000 0.280 179 L C -0.313 176.485 176.870 -0.121 0.000 1.099 179 L CA -0.271 54.487 54.840 -0.135 0.000 0.828 179 L CB 0.669 42.624 42.059 -0.173 0.000 1.150 179 L HN 0.497 nan 8.230 nan 0.000 0.442 180 V N 5.923 125.765 119.914 -0.120 0.000 2.735 180 V HA 0.779 4.899 4.120 0.000 0.000 0.310 180 V C -1.202 174.817 176.094 -0.126 0.000 1.061 180 V CA -0.456 61.764 62.300 -0.134 0.000 0.913 180 V CB 2.198 33.924 31.823 -0.161 0.000 1.005 180 V HN 0.581 nan 8.190 nan 0.000 0.428 181 V N 7.313 127.148 119.914 -0.132 0.000 2.487 181 V HA 0.596 4.716 4.120 0.000 0.000 0.298 181 V C -0.104 175.858 176.094 -0.219 0.000 1.028 181 V CA -0.397 61.825 62.300 -0.131 0.000 0.860 181 V CB 1.586 33.403 31.823 -0.010 0.000 0.991 181 V HN 1.033 nan 8.190 nan 0.000 0.427 182 M N 4.608 124.077 119.600 -0.218 0.000 2.393 182 M HA 0.610 5.090 4.480 0.000 0.000 0.299 182 M C -1.397 174.766 176.300 -0.229 0.000 1.103 182 M CA -0.657 54.493 55.300 -0.250 0.000 0.910 182 M CB 2.155 34.620 32.600 -0.225 0.000 1.659 182 M HN 0.411 nan 8.290 nan 0.000 0.445 183 V N 5.365 125.144 119.914 -0.225 0.000 2.470 183 V HA 0.058 4.178 4.120 0.000 0.000 0.276 183 V C 0.842 176.947 176.094 0.019 0.000 1.040 183 V CA 0.150 62.370 62.300 -0.133 0.000 1.008 183 V CB 0.838 32.655 31.823 -0.011 0.000 0.990 183 V HN 0.815 nan 8.190 nan 0.000 0.477 184 V N 3.739 123.725 119.914 0.121 0.000 2.949 184 V HA 0.582 4.702 4.120 0.000 0.000 0.245 184 V C 0.773 177.042 176.094 0.290 0.000 1.086 184 V CA 1.037 63.517 62.300 0.300 0.000 1.097 184 V CB 0.499 32.474 31.823 0.254 0.000 0.762 184 V HN 0.836 nan 8.190 nan 0.000 0.470 185 A N 2.111 125.079 122.820 0.246 0.000 2.374 185 A HA 0.867 5.187 4.320 0.000 0.000 0.305 185 A C -3.013 174.768 177.584 0.329 0.000 1.053 185 A CA -1.886 50.291 52.037 0.234 0.000 0.726 185 A CB 1.187 20.288 19.000 0.169 0.000 1.229 185 A HN 0.315 nan 8.150 nan 0.000 0.431 186 P HA 0.148 nan 4.420 nan 0.000 0.269 186 P C -0.113 177.313 177.300 0.209 0.000 1.209 186 P CA -0.177 63.103 63.100 0.300 0.000 0.776 186 P CB 0.576 32.387 31.700 0.186 0.000 0.876 187 L N 3.632 124.884 121.223 0.048 0.000 2.540 187 L HA 0.124 4.464 4.340 0.000 0.000 0.276 187 L C 0.398 177.129 176.870 -0.231 0.000 1.212 187 L CA 1.181 55.754 54.840 -0.446 0.000 0.893 187 L CB -0.303 41.116 42.059 -1.067 0.000 1.138 187 L HN 0.549 nan 8.230 nan 0.000 0.491 188 T N 1.910 116.356 114.554 -0.180 0.000 2.885 188 T HA 0.517 4.867 4.350 0.000 0.000 0.285 188 T C 0.541 175.173 174.700 -0.113 0.000 1.019 188 T CA -0.173 61.865 62.100 -0.103 0.000 1.010 188 T CB 1.656 70.501 68.868 -0.039 0.000 1.022 188 T HN 0.628 nan 8.240 nan 0.000 0.466 189 V N 0.175 120.040 119.914 -0.082 0.000 3.455 189 V HA 0.246 4.366 4.120 0.000 0.000 0.250 189 V C 0.804 176.886 176.094 -0.021 0.000 1.230 189 V CA 0.547 62.809 62.300 -0.063 0.000 1.105 189 V CB -1.229 30.549 31.823 -0.076 0.000 0.850 189 V HN 1.055 nan 8.190 nan 0.000 0.461 190 N N 1.523 120.212 118.700 -0.018 0.000 1.243 190 N HA -0.254 4.486 4.740 0.000 0.000 0.121 190 N C 1.111 176.611 175.510 -0.018 0.000 0.850 190 N CA 2.630 55.678 53.050 -0.004 0.000 0.883 190 N CB -1.670 36.834 38.487 0.028 0.000 1.027 190 N HN 0.677 nan 8.380 nan 0.000 0.616 191 T N -2.393 112.143 114.554 -0.030 0.000 3.039 191 T HA 0.147 4.497 4.350 0.000 0.000 0.250 191 T C 1.048 175.694 174.700 -0.089 0.000 1.052 191 T CA 0.628 62.693 62.100 -0.058 0.000 1.125 191 T CB 0.186 69.014 68.868 -0.066 0.000 0.908 191 T HN 0.347 nan 8.240 nan 0.000 0.473 192 E N 1.561 121.686 120.200 -0.126 0.000 2.481 192 E HA 0.283 4.633 4.350 0.000 0.000 0.198 192 E C 1.189 177.772 176.600 -0.028 0.000 1.027 192 E CA -0.111 56.176 56.400 -0.188 0.000 0.900 192 E CB 0.224 29.573 29.700 -0.585 0.000 0.993 192 E HN 0.606 nan 8.360 nan 0.000 0.482 193 G N 1.202 110.027 108.800 0.043 0.000 2.636 193 G HA2 0.335 4.295 3.960 0.000 0.000 0.246 193 G HA3 0.335 4.295 3.960 0.000 0.000 0.246 193 G C 0.105 175.012 174.900 0.012 0.000 1.216 193 G CA 0.059 45.200 45.100 0.070 0.000 0.854 193 G HN 0.174 nan 8.290 nan 0.000 0.572 194 A N 1.482 124.304 122.820 0.003 0.000 2.425 194 A HA 0.503 4.823 4.320 0.000 0.000 0.242 194 A C -0.690 176.861 177.584 -0.056 0.000 1.077 194 A CA -0.802 51.222 52.037 -0.021 0.000 0.781 194 A CB 0.601 19.590 19.000 -0.018 0.000 1.020 194 A HN 0.511 nan 8.150 nan 0.000 0.494 195 P HA 0.005 nan 4.420 nan 0.000 0.236 195 P C -0.198 177.046 177.300 -0.094 0.000 1.177 195 P CA 0.825 63.885 63.100 -0.068 0.000 0.773 195 P CB 0.136 31.807 31.700 -0.048 0.000 0.878 196 Q N -1.345 118.396 119.800 -0.097 0.000 2.776 196 Q HA 0.551 4.891 4.340 0.000 0.000 0.289 196 Q C -1.656 174.291 176.000 -0.088 0.000 0.912 196 Q CA -0.900 54.831 55.803 -0.120 0.000 0.789 196 Q CB 0.701 29.396 28.738 -0.071 0.000 1.498 196 Q HN -0.152 nan 8.270 nan 0.000 0.408 197 I N 1.290 121.817 120.570 -0.072 0.000 2.418 197 I HA 0.408 4.578 4.170 0.000 0.000 0.287 197 I C -0.742 175.361 176.117 -0.022 0.000 1.008 197 I CA -0.928 60.373 61.300 0.002 0.000 1.104 197 I CB 1.965 40.024 38.000 0.098 0.000 1.264 197 I HN 0.460 nan 8.210 nan 0.000 0.438 198 K N 5.080 125.469 120.400 -0.019 0.000 2.174 198 K HA 0.543 4.863 4.320 0.000 0.000 0.275 198 K C -0.844 175.631 176.600 -0.208 0.000 1.015 198 K CA -0.595 55.629 56.287 -0.106 0.000 0.933 198 K CB 1.970 34.483 32.500 0.021 0.000 1.025 198 K HN 0.272 nan 8.250 nan 0.000 0.463 199 V N 3.959 123.564 119.914 -0.515 0.000 2.398 199 V HA 0.321 4.441 4.120 0.000 0.000 0.286 199 V C -1.009 174.741 176.094 -0.573 0.000 1.026 199 V CA -0.758 61.264 62.300 -0.464 0.000 0.868 199 V CB 0.367 31.791 31.823 -0.665 0.000 0.982 199 V HN 0.584 nan 8.190 nan 0.000 0.443 200 Y N 1.972 122.179 120.300 -0.155 0.000 2.536 200 Y HA 0.783 5.333 4.550 0.000 0.000 0.347 200 Y C 0.309 176.118 175.900 -0.151 0.000 1.000 200 Y CA -0.676 57.351 58.100 -0.121 0.000 1.051 200 Y CB 2.226 40.647 38.460 -0.065 0.000 1.259 200 Y HN 0.704 nan 8.280 nan 0.000 0.468 201 A N 2.131 124.949 122.820 -0.004 0.000 2.337 201 A HA 0.650 4.970 4.320 0.000 0.000 0.329 201 A C -1.212 176.278 177.584 -0.156 0.000 1.146 201 A CA -0.691 51.279 52.037 -0.111 0.000 0.800 201 A CB 0.912 19.819 19.000 -0.156 0.000 1.220 201 A HN 0.681 nan 8.150 nan 0.000 0.472 202 N N 1.324 119.887 118.700 -0.229 0.000 2.483 202 N HA 0.616 5.356 4.740 0.000 0.000 0.267 202 N C -1.478 173.929 175.510 -0.171 0.000 0.998 202 N CA -0.193 52.682 53.050 -0.291 0.000 0.918 202 N CB 0.553 38.750 38.487 -0.485 0.000 1.215 202 N HN 0.534 nan 8.380 nan 0.000 0.500 203 I N 1.508 121.938 120.570 -0.233 0.000 2.608 203 I HA 0.689 4.859 4.170 0.000 0.000 0.295 203 I C -0.480 175.589 176.117 -0.080 0.000 1.049 203 I CA -1.078 60.076 61.300 -0.243 0.000 1.063 203 I CB 2.168 39.766 38.000 -0.669 0.000 1.248 203 I HN 0.520 nan 8.210 nan 0.000 0.424 204 A N 6.768 129.585 122.820 -0.005 0.000 2.343 204 A HA 0.841 5.161 4.320 0.000 0.000 0.308 204 A C -2.780 174.831 177.584 0.044 0.000 1.092 204 A CA -1.763 50.228 52.037 -0.077 0.000 0.751 204 A CB 0.999 19.660 19.000 -0.565 0.000 1.203 204 A HN 0.336 nan 8.150 nan 0.000 0.452 205 P HA 0.272 nan 4.420 nan 0.000 0.268 205 P C -0.016 177.104 177.300 -0.300 0.000 1.205 205 P CA 0.337 63.172 63.100 -0.441 0.000 0.771 205 P CB 0.820 32.122 31.700 -0.664 0.000 0.858 206 T N -1.247 113.118 114.554 -0.315 0.000 2.887 206 T HA 0.430 4.780 4.350 0.000 0.000 0.288 206 T C -0.020 174.597 174.700 -0.139 0.000 1.021 206 T CA -0.973 61.019 62.100 -0.180 0.000 1.000 206 T CB 0.344 69.136 68.868 -0.127 0.000 1.034 206 T HN 0.383 nan 8.240 nan 0.000 0.467 207 N N -0.704 117.947 118.700 -0.082 0.000 2.725 207 N HA -0.145 4.595 4.740 0.000 0.000 0.251 207 N C -0.179 175.319 175.510 -0.021 0.000 1.031 207 N CA 0.820 53.860 53.050 -0.017 0.000 0.720 207 N CB -1.334 37.182 38.487 0.049 0.000 0.930 207 N HN 0.927 nan 8.380 nan 0.000 0.543 208 V N 0.020 119.857 119.914 -0.129 0.000 2.488 208 V HA 0.395 4.515 4.120 0.000 0.000 0.277 208 V C 0.147 176.071 176.094 -0.284 0.000 1.046 208 V CA -0.274 61.964 62.300 -0.103 0.000 0.986 208 V CB 0.740 32.569 31.823 0.010 0.000 0.989 208 V HN 0.295 nan 8.190 nan 0.000 0.475 209 H N 4.108 123.100 119.070 -0.129 0.000 2.538 209 H HA 0.757 5.313 4.556 0.000 0.000 0.353 209 H C -0.141 175.165 175.328 -0.038 0.000 1.109 209 H CA -0.005 55.997 56.048 -0.077 0.000 1.192 209 H CB 2.017 31.769 29.762 -0.016 0.000 1.555 209 H HN 0.884 nan 8.280 nan 0.000 0.518 210 V N -0.142 119.757 119.914 -0.025 0.000 3.001 210 V HA 1.028 5.148 4.120 0.000 0.000 0.314 210 V C -0.577 175.431 176.094 -0.144 0.000 1.099 210 V CA -0.940 61.252 62.300 -0.181 0.000 0.989 210 V CB 1.792 33.141 31.823 -0.789 0.000 1.040 210 V HN 0.980 nan 8.190 nan 0.000 0.434 211 A N 1.041 123.834 122.820 -0.045 0.000 2.566 211 A HA 0.908 5.228 4.320 0.000 0.000 0.297 211 A C 0.163 177.844 177.584 0.162 0.000 1.059 211 A CA -0.161 51.874 52.037 -0.003 0.000 0.691 211 A CB 1.215 20.102 19.000 -0.188 0.000 1.282 211 A HN 2.842 nan 8.150 nan 0.000 0.401 212 G N 2.191 111.079 108.800 0.147 0.000 2.956 212 G HA2 0.065 4.025 3.960 0.000 0.000 0.263 212 G HA3 0.065 4.025 3.960 0.000 0.000 0.263 212 G C -0.345 174.479 174.900 -0.126 0.000 1.090 212 G CA -0.089 45.042 45.100 0.053 0.000 1.185 212 G HN 1.285 nan 8.290 nan 0.000 0.566 213 E N 1.807 121.962 120.200 -0.075 0.000 2.324 213 E HA 0.404 4.754 4.350 0.000 0.000 0.271 213 E C -0.030 176.433 176.600 -0.227 0.000 1.028 213 E CA -0.470 55.738 56.400 -0.319 0.000 0.890 213 E CB 0.935 30.511 29.700 -0.208 0.000 1.004 213 E HN 0.150 nan 8.360 nan 0.000 0.431 214 F N 3.358 123.164 119.950 -0.239 0.000 2.444 214 F HA 0.186 4.713 4.527 0.000 0.000 0.331 214 F C -0.988 174.732 175.800 -0.132 0.000 1.167 214 F CA -1.954 55.949 58.000 -0.162 0.000 1.262 214 F CB -0.531 38.366 39.000 -0.172 0.000 1.196 214 F HN 0.428 nan 8.300 nan 0.000 0.583 215 P HA 0.187 nan 4.420 nan 0.000 0.274 215 P C -0.810 176.489 177.300 -0.001 0.000 1.260 215 P CA -0.404 62.714 63.100 0.030 0.000 0.793 215 P CB 0.667 32.373 31.700 0.010 0.000 1.048 216 S N -0.037 115.653 115.700 -0.017 0.000 2.686 216 S HA 0.302 4.772 4.470 0.000 0.000 0.270 216 S C 0.708 175.283 174.600 -0.041 0.000 1.194 216 S CA -0.606 57.577 58.200 -0.029 0.000 0.990 216 S CB 0.605 63.792 63.200 -0.021 0.000 1.029 216 S HN 0.244 nan 8.310 nan 0.000 0.560 217 K N 0.888 121.262 120.400 -0.044 0.000 2.458 217 K HA 0.136 4.457 4.320 0.000 0.000 0.194 217 K C 0.800 177.382 176.600 -0.030 0.000 1.024 217 K CA 0.039 56.299 56.287 -0.045 0.000 1.108 217 K CB -0.262 32.211 32.500 -0.046 0.000 0.846 217 K HN 0.783 nan 8.250 nan 0.000 0.518 218 E N 0.000 120.186 120.200 -0.023 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 218 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440