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 1vq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 2 R N 0.144 120.635 120.500 -0.015 0.000 2.787 2 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 2 R C 0.037 176.323 176.300 -0.023 0.000 0.993 2 R CA -0.969 55.124 56.100 -0.013 0.000 0.993 2 R CB 1.346 31.645 30.300 -0.001 0.000 1.155 2 R HN 0.390 nan 8.270 nan 0.000 0.486 3 R N 2.208 122.693 120.500 -0.024 0.000 2.623 3 R HA 0.084 4.424 4.340 -0.000 0.000 0.271 3 R C 0.701 176.983 176.300 -0.030 0.000 1.043 3 R CA 0.031 56.109 56.100 -0.037 0.000 1.083 3 R CB -0.143 30.134 30.300 -0.038 0.000 0.974 3 R HN 0.620 nan 8.270 nan 0.000 0.436 4 I N -1.234 119.308 120.570 -0.047 0.000 3.021 4 I HA 0.012 4.182 4.170 -0.000 0.000 0.303 4 I C 1.541 177.654 176.117 -0.006 0.000 1.044 4 I CA -0.600 60.689 61.300 -0.018 0.000 1.266 4 I CB 0.598 38.560 38.000 -0.063 0.000 1.447 4 I HN 0.558 nan 8.210 nan 0.000 0.593 5 Q N 2.108 121.932 119.800 0.041 0.000 2.152 5 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 5 Q C 1.957 177.932 176.000 -0.042 0.000 0.985 5 Q CA 2.256 58.085 55.803 0.044 0.000 0.863 5 Q CB -0.377 28.421 28.738 0.100 0.000 0.904 5 Q HN 1.061 nan 8.270 nan 0.000 0.422 6 G N 0.026 108.805 108.800 -0.036 0.000 2.448 6 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 6 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 6 G C 1.123 175.940 174.900 -0.139 0.000 1.127 6 G CA 0.600 45.653 45.100 -0.078 0.000 0.766 6 G HN 0.405 nan 8.290 nan 0.000 0.552 7 Q N -0.722 119.003 119.800 -0.127 0.000 2.269 7 Q HA 0.083 4.423 4.340 -0.000 0.000 0.201 7 Q C 2.764 178.650 176.000 -0.190 0.000 0.946 7 Q CA 0.302 56.025 55.803 -0.133 0.000 0.877 7 Q CB 0.083 28.765 28.738 -0.093 0.000 0.963 7 Q HN 0.201 nan 8.270 nan 0.000 0.472 8 R N 0.586 120.948 120.500 -0.231 0.000 2.115 8 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 8 R C 1.999 177.872 176.300 -0.711 0.000 1.111 8 R CA 1.032 56.950 56.100 -0.303 0.000 0.976 8 R CB -0.121 30.099 30.300 -0.132 0.000 0.870 8 R HN 0.136 nan 8.270 nan 0.000 0.445 9 R N -0.796 119.117 120.500 -0.979 0.000 2.097 9 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 9 R C 2.277 178.279 176.300 -0.497 0.000 1.135 9 R CA 1.762 57.192 56.100 -1.116 0.000 0.934 9 R CB -1.004 28.972 30.300 -0.541 0.000 0.846 9 R HN 0.420 nan 8.270 nan 0.000 0.431 10 G N 1.088 109.715 108.800 -0.289 0.000 2.545 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G C 1.281 176.111 174.900 -0.116 0.000 1.126 10 G CA 1.001 46.009 45.100 -0.154 0.000 0.754 10 G HN 0.354 nan 8.290 nan 0.000 0.583 11 R N 0.180 120.600 120.500 -0.134 0.000 2.249 11 R HA 0.044 4.384 4.340 -0.000 0.000 0.230 11 R C 1.906 178.193 176.300 -0.020 0.000 1.121 11 R CA 0.486 56.547 56.100 -0.064 0.000 0.997 11 R CB -0.386 29.883 30.300 -0.051 0.000 0.867 11 R HN 0.457 nan 8.270 nan 0.000 0.465 12 G N 1.891 110.680 108.800 -0.019 0.000 2.273 12 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 12 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 12 G C 0.318 175.282 174.900 0.107 0.000 1.047 12 G CA 0.568 45.700 45.100 0.053 0.000 0.869 12 G HN 0.480 nan 8.290 nan 0.000 0.502 13 T N -2.756 111.908 114.554 0.184 0.000 2.726 13 T HA 0.586 4.935 4.350 -0.000 0.000 0.294 13 T C 1.659 176.454 174.700 0.159 0.000 1.013 13 T CA 0.690 62.894 62.100 0.173 0.000 0.996 13 T CB 1.514 70.506 68.868 0.206 0.000 1.016 13 T HN 0.725 nan 8.240 nan 0.000 0.529 14 S N 0.553 116.295 115.700 0.070 0.000 2.369 14 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 14 S C 2.138 176.721 174.600 -0.027 0.000 1.043 14 S CA 2.320 60.530 58.200 0.017 0.000 1.074 14 S CB -1.533 61.661 63.200 -0.011 0.000 0.962 14 S HN 0.865 nan 8.310 nan 0.000 0.433 15 T N 0.762 115.247 114.554 -0.116 0.000 2.751 15 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 15 T C 1.174 175.595 174.700 -0.465 0.000 1.045 15 T CA 1.884 63.779 62.100 -0.343 0.000 1.142 15 T CB -0.489 68.032 68.868 -0.578 0.000 0.851 15 T HN 0.544 nan 8.240 nan 0.000 0.474 16 F N 0.063 120.021 119.950 0.013 0.000 2.714 16 F HA 0.319 4.846 4.527 -0.000 0.000 0.294 16 F C 1.497 177.306 175.800 0.015 0.000 1.120 16 F CA -0.459 57.552 58.000 0.017 0.000 1.398 16 F CB 0.050 39.059 39.000 0.015 0.000 1.120 16 F HN -0.195 nan 8.300 nan 0.000 0.589 17 R N 0.866 121.451 120.500 0.141 0.000 2.707 17 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 17 R C 0.101 176.424 176.300 0.038 0.000 1.083 17 R CA -0.202 55.949 56.100 0.084 0.000 1.182 17 R CB 0.493 30.825 30.300 0.054 0.000 1.084 17 R HN 0.085 nan 8.270 nan 0.000 0.528 18 A N 2.673 125.503 122.820 0.016 0.000 2.316 18 A HA 0.311 4.631 4.320 -0.000 0.000 0.284 18 A C -1.913 175.562 177.584 -0.182 0.000 1.115 18 A CA -1.498 50.513 52.037 -0.044 0.000 0.812 18 A CB 0.280 19.295 19.000 0.025 0.000 1.064 18 A HN 0.553 nan 8.150 nan 0.000 0.489 19 P HA 0.054 nan 4.420 nan 0.000 0.238 19 P C 0.612 177.479 177.300 -0.723 0.000 1.714 19 P CA 0.156 63.049 63.100 -0.345 0.000 0.908 19 P CB -0.178 31.333 31.700 -0.315 0.000 1.893 20 S N 1.466 116.831 115.700 -0.558 0.000 2.381 20 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 20 S C 1.810 176.248 174.600 -0.270 0.000 1.052 20 S CA 1.878 59.778 58.200 -0.499 0.000 1.068 20 S CB -1.205 61.922 63.200 -0.121 0.000 0.918 20 S HN 0.636 nan 8.310 nan 0.000 0.448 21 H N 0.661 119.616 119.070 -0.191 0.000 2.541 21 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 21 H C 1.585 176.876 175.328 -0.062 0.000 1.054 21 H CA 1.028 57.023 56.048 -0.089 0.000 1.250 21 H CB -0.340 29.382 29.762 -0.066 0.000 1.369 21 H HN 0.348 nan 8.280 nan 0.000 0.578 22 R N -0.374 119.761 120.500 -0.609 0.000 2.362 22 R HA 0.180 4.520 4.340 -0.000 0.000 0.227 22 R C -0.195 176.099 176.300 -0.010 0.000 0.905 22 R CA -0.249 55.639 56.100 -0.354 0.000 1.067 22 R CB 0.455 30.488 30.300 -0.445 0.000 1.078 22 R HN 0.308 nan 8.270 nan 0.000 0.516 23 Y N 0.534 120.762 120.300 -0.119 0.000 2.304 23 Y HA 0.051 4.601 4.550 -0.000 0.000 0.327 23 Y C 1.447 177.314 175.900 -0.056 0.000 1.209 23 Y CA -0.567 57.486 58.100 -0.079 0.000 1.299 23 Y CB 1.291 39.715 38.460 -0.059 0.000 1.249 23 Y HN -0.145 nan 8.280 nan 0.000 0.519 24 K N 2.003 122.450 120.400 0.078 0.000 2.020 24 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 24 K C -0.096 176.513 176.600 0.015 0.000 1.038 24 K CA 0.768 57.070 56.287 0.024 0.000 0.947 24 K CB 0.182 32.671 32.500 -0.018 0.000 0.744 24 K HN 0.620 nan 8.250 nan 0.000 0.442 25 A N 1.168 123.977 122.820 -0.018 0.000 2.574 25 A HA 0.247 4.567 4.320 -0.000 0.000 0.297 25 A C -1.876 175.686 177.584 -0.037 0.000 1.062 25 A CA -0.730 51.299 52.037 -0.014 0.000 0.686 25 A CB 1.584 20.576 19.000 -0.013 0.000 1.285 25 A HN 0.133 nan 8.150 nan 0.000 0.403 26 D N 2.101 122.487 120.400 -0.022 0.000 2.453 26 D HA 0.364 5.004 4.640 -0.000 0.000 0.223 26 D C -0.215 176.053 176.300 -0.054 0.000 1.183 26 D CA 0.075 54.053 54.000 -0.037 0.000 0.933 26 D CB -0.189 40.599 40.800 -0.020 0.000 1.038 26 D HN 0.417 nan 8.370 nan 0.000 0.513 27 L N 3.845 125.023 121.223 -0.075 0.000 2.562 27 L HA 0.174 4.514 4.340 -0.000 0.000 0.271 27 L C 0.659 177.456 176.870 -0.122 0.000 1.167 27 L CA 0.585 55.375 54.840 -0.083 0.000 0.917 27 L CB 0.043 42.049 42.059 -0.090 0.000 1.187 27 L HN 0.352 nan 8.230 nan 0.000 0.482 28 E N 1.748 121.878 120.200 -0.117 0.000 2.392 28 E HA 0.359 4.708 4.350 -0.000 0.000 0.279 28 E C -1.171 175.362 176.600 -0.111 0.000 0.964 28 E CA -1.064 55.231 56.400 -0.176 0.000 0.777 28 E CB 1.787 31.419 29.700 -0.113 0.000 1.249 28 E HN 0.423 nan 8.360 nan 0.000 0.449 29 H N 1.292 120.343 119.070 -0.032 0.000 2.771 29 H HA 0.165 4.721 4.556 -0.000 0.000 0.364 29 H C 0.535 175.824 175.328 -0.065 0.000 1.133 29 H CA 0.395 56.424 56.048 -0.032 0.000 1.423 29 H CB 0.552 30.298 29.762 -0.025 0.000 1.425 29 H HN 0.228 nan 8.280 nan 0.000 0.606 30 R N 1.112 121.633 120.500 0.035 0.000 2.747 30 R HA 0.187 4.527 4.340 -0.000 0.000 0.278 30 R C -0.007 176.250 176.300 -0.071 0.000 1.153 30 R CA -0.273 55.761 56.100 -0.110 0.000 1.206 30 R CB 0.522 30.629 30.300 -0.322 0.000 1.161 30 R HN 0.513 nan 8.270 nan 0.000 0.589 31 K N 0.869 121.207 120.400 -0.103 0.000 2.449 31 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 31 K C -1.308 175.245 176.600 -0.078 0.000 0.989 31 K CA -0.406 55.841 56.287 -0.067 0.000 0.916 31 K CB 2.037 34.505 32.500 -0.052 0.000 1.136 31 K HN 0.160 nan 8.250 nan 0.000 0.439 32 V N 3.988 123.866 119.914 -0.061 0.000 2.328 32 V HA 0.021 4.141 4.120 -0.000 0.000 0.278 32 V C 0.707 176.783 176.094 -0.031 0.000 1.021 32 V CA -0.546 61.724 62.300 -0.050 0.000 0.838 32 V CB 0.961 32.759 31.823 -0.041 0.000 0.999 32 V HN 0.749 nan 8.190 nan 0.000 0.447 33 E N 2.473 122.657 120.200 -0.027 0.000 2.164 33 E HA -0.193 4.157 4.350 -0.000 0.000 0.206 33 E C 0.732 177.324 176.600 -0.013 0.000 1.032 33 E CA 1.976 58.366 56.400 -0.018 0.000 0.832 33 E CB 0.006 29.698 29.700 -0.014 0.000 0.742 33 E HN 0.812 nan 8.360 nan 0.000 0.460 34 D N -5.003 115.390 120.400 -0.012 0.000 2.960 34 D HA 0.194 4.834 4.640 -0.000 0.000 0.317 34 D C 0.561 176.859 176.300 -0.004 0.000 1.298 34 D CA 0.498 54.494 54.000 -0.007 0.000 0.725 34 D CB 0.072 40.870 40.800 -0.005 0.000 1.281 34 D HN 0.261 nan 8.370 nan 0.000 0.446 35 G N 1.252 110.051 108.800 -0.001 0.000 4.365 35 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.214 35 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.214 35 G C 0.565 175.468 174.900 0.005 0.000 1.450 35 G CA 1.477 46.579 45.100 0.003 0.000 0.937 35 G HN 1.544 nan 8.290 nan 0.000 0.625 36 D N -2.589 117.815 120.400 0.007 0.000 2.418 36 D HA -0.194 4.446 4.640 -0.000 0.000 0.166 36 D C 1.785 178.100 176.300 0.025 0.000 0.844 36 D CA 2.197 56.205 54.000 0.013 0.000 0.948 36 D CB -1.724 39.083 40.800 0.011 0.000 1.064 36 D HN 1.839 nan 8.370 nan 0.000 0.495 37 V N -0.406 119.521 119.914 0.022 0.000 3.207 37 V HA 0.026 4.146 4.120 -0.000 0.000 0.273 37 V C 1.189 177.314 176.094 0.051 0.000 1.182 37 V CA 0.731 63.048 62.300 0.030 0.000 1.186 37 V CB -0.944 30.893 31.823 0.023 0.000 0.801 37 V HN 0.346 nan 8.190 nan 0.000 0.548 38 I N 2.002 122.609 120.570 0.061 0.000 2.396 38 I HA 0.703 4.873 4.170 -0.000 0.000 0.289 38 I C 0.407 176.635 176.117 0.185 0.000 1.056 38 I CA 0.462 61.830 61.300 0.114 0.000 1.365 38 I CB 0.250 38.286 38.000 0.061 0.000 1.407 38 I HN 0.468 nan 8.210 nan 0.000 0.509 39 A N 4.667 127.630 122.820 0.238 0.000 2.606 39 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 39 A C -0.403 177.208 177.584 0.045 0.000 1.082 39 A CA -0.251 51.880 52.037 0.156 0.000 0.685 39 A CB 1.974 21.007 19.000 0.055 0.000 1.284 39 A HN 0.793 nan 8.150 nan 0.000 0.408 40 G N -0.833 107.801 108.800 -0.276 0.000 2.687 40 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 40 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 40 G C -1.175 173.504 174.900 -0.369 0.000 1.420 40 G CA -0.264 44.514 45.100 -0.537 0.000 0.796 40 G HN 0.907 nan 8.290 nan 0.000 0.485 41 T N 0.275 114.642 114.554 -0.312 0.000 2.841 41 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 41 T C 0.051 174.646 174.700 -0.176 0.000 1.000 41 T CA -0.363 61.623 62.100 -0.190 0.000 0.977 41 T CB 1.847 70.645 68.868 -0.116 0.000 0.979 41 T HN 0.451 nan 8.240 nan 0.000 0.446 42 V N 3.733 123.571 119.914 -0.127 0.000 2.540 42 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 42 V C 1.081 177.134 176.094 -0.067 0.000 1.024 42 V CA 0.285 62.531 62.300 -0.091 0.000 1.105 42 V CB 0.859 32.645 31.823 -0.061 0.000 0.938 42 V HN 0.862 nan 8.190 nan 0.000 0.482 43 V N 2.753 122.634 119.914 -0.055 0.000 3.523 43 V HA 0.277 4.397 4.120 -0.000 0.000 0.255 43 V C 0.196 176.277 176.094 -0.022 0.000 1.226 43 V CA 0.768 63.046 62.300 -0.036 0.000 1.092 43 V CB 0.338 32.143 31.823 -0.031 0.000 0.817 43 V HN 1.044 nan 8.190 nan 0.000 0.458 44 D N -1.452 118.936 120.400 -0.018 0.000 2.783 44 D HA 0.279 4.919 4.640 -0.000 0.000 0.253 44 D C -1.904 174.393 176.300 -0.005 0.000 1.206 44 D CA -0.423 53.572 54.000 -0.009 0.000 0.740 44 D CB 1.341 42.140 40.800 -0.003 0.000 1.313 44 D HN -0.165 nan 8.370 nan 0.000 0.427 45 I N 2.520 123.090 120.570 0.001 0.000 2.354 45 I HA 0.350 4.519 4.170 -0.000 0.000 0.286 45 I C 0.118 176.245 176.117 0.017 0.000 1.007 45 I CA -0.379 60.925 61.300 0.006 0.000 1.167 45 I CB 0.977 38.981 38.000 0.005 0.000 1.320 45 I HN 0.371 nan 8.210 nan 0.000 0.458 46 E N 3.549 123.761 120.200 0.020 0.000 2.249 46 E HA 0.352 4.702 4.350 -0.000 0.000 0.263 46 E C -0.922 175.714 176.600 0.060 0.000 0.950 46 E CA -0.924 55.499 56.400 0.039 0.000 0.827 46 E CB 2.057 31.772 29.700 0.025 0.000 1.220 46 E HN 0.456 nan 8.360 nan 0.000 0.411 47 H N 0.768 119.828 119.070 -0.016 0.000 2.580 47 H HA 0.133 4.689 4.556 -0.000 0.000 0.322 47 H C -1.160 174.151 175.328 -0.028 0.000 1.082 47 H CA -0.345 55.690 56.048 -0.022 0.000 1.383 47 H CB 0.795 30.546 29.762 -0.018 0.000 1.450 47 H HN 0.269 nan 8.280 nan 0.000 0.505 48 D N 5.835 125.904 120.400 -0.552 0.000 2.412 48 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 48 D C -1.860 174.027 176.300 -0.688 0.000 1.093 48 D CA -2.657 51.055 54.000 -0.480 0.000 0.850 48 D CB 1.574 42.203 40.800 -0.285 0.000 1.046 48 D HN 0.396 nan 8.370 nan 0.000 0.507 49 P HA -0.114 nan 4.420 nan 0.000 0.217 49 P C 0.811 177.961 177.300 -0.251 0.000 1.148 49 P CA 1.063 64.008 63.100 -0.259 0.000 0.828 49 P CB 0.261 31.960 31.700 -0.001 0.000 0.783 50 A N -0.630 121.870 122.820 -0.534 0.000 2.067 50 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 50 A C 1.947 179.335 177.584 -0.327 0.000 1.156 50 A CA 0.893 52.513 52.037 -0.695 0.000 0.683 50 A CB -0.439 17.837 19.000 -1.206 0.000 0.808 50 A HN 0.135 nan 8.150 nan 0.000 0.455 51 R N -1.593 118.749 120.500 -0.263 0.000 2.509 51 R HA 0.248 4.588 4.340 -0.000 0.000 0.297 51 R C 0.107 176.353 176.300 -0.090 0.000 0.951 51 R CA 0.549 56.558 56.100 -0.152 0.000 1.103 51 R CB 0.383 30.597 30.300 -0.144 0.000 1.283 51 R HN 0.240 nan 8.270 nan 0.000 0.534 52 S N 0.293 115.934 115.700 -0.098 0.000 3.641 52 S HA -0.193 4.277 4.470 -0.000 0.000 0.346 52 S C -0.241 174.390 174.600 0.051 0.000 1.074 52 S CA 0.766 58.996 58.200 0.052 0.000 1.026 52 S CB -1.118 62.125 63.200 0.072 0.000 0.908 52 S HN 0.661 nan 8.310 nan 0.000 0.479 53 A N 0.504 123.309 122.820 -0.024 0.000 2.594 53 A HA 0.889 5.209 4.320 -0.000 0.000 0.291 53 A C -2.950 174.627 177.584 -0.011 0.000 1.105 53 A CA -1.629 50.412 52.037 0.006 0.000 0.694 53 A CB 1.405 20.393 19.000 -0.020 0.000 1.291 53 A HN 0.122 nan 8.150 nan 0.000 0.410 54 P HA 0.445 nan 4.420 nan 0.000 0.276 54 P C -0.700 176.591 177.300 -0.016 0.000 1.244 54 P CA -0.101 63.008 63.100 0.015 0.000 0.801 54 P CB 1.597 33.313 31.700 0.027 0.000 1.006 55 V N 0.557 120.461 119.914 -0.017 0.000 3.049 55 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 55 V C -1.369 174.722 176.094 -0.005 0.000 1.148 55 V CA -0.965 61.322 62.300 -0.020 0.000 0.990 55 V CB 2.034 33.831 31.823 -0.044 0.000 1.039 55 V HN 0.792 nan 8.190 nan 0.000 0.430 56 A N 4.422 127.243 122.820 0.002 0.000 2.318 56 A HA 0.945 5.265 4.320 -0.000 0.000 0.324 56 A C 0.037 177.626 177.584 0.008 0.000 1.170 56 A CA -0.097 51.942 52.037 0.002 0.000 0.810 56 A CB 1.372 20.372 19.000 -0.002 0.000 1.198 56 A HN 1.993 nan 8.150 nan 0.000 0.484 57 A N 1.948 124.769 122.820 0.001 0.000 2.362 57 A HA 0.599 4.919 4.320 -0.000 0.000 0.276 57 A C -0.364 177.207 177.584 -0.021 0.000 1.153 57 A CA -0.206 51.834 52.037 0.005 0.000 0.813 57 A CB 0.187 19.189 19.000 0.004 0.000 1.081 57 A HN 1.113 nan 8.150 nan 0.000 0.507 58 V N 3.063 122.965 119.914 -0.020 0.000 2.709 58 V HA 0.334 4.454 4.120 -0.000 0.000 0.308 58 V C -0.277 175.728 176.094 -0.147 0.000 1.062 58 V CA -0.608 61.606 62.300 -0.143 0.000 0.901 58 V CB 1.987 33.660 31.823 -0.250 0.000 1.003 58 V HN 0.992 nan 8.190 nan 0.000 0.425 59 E N 3.476 123.546 120.200 -0.217 0.000 2.133 59 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 59 E C -1.421 175.043 176.600 -0.225 0.000 0.930 59 E CA -0.341 55.994 56.400 -0.108 0.000 0.770 59 E CB 1.587 31.256 29.700 -0.052 0.000 1.104 59 E HN 0.472 nan 8.360 nan 0.000 0.403 60 F N 1.304 121.257 119.950 0.005 0.000 2.377 60 F HA 0.136 4.663 4.527 -0.000 0.000 0.328 60 F C 1.766 177.568 175.800 0.003 0.000 1.094 60 F CA -0.339 57.663 58.000 0.004 0.000 1.093 60 F CB 0.859 39.862 39.000 0.005 0.000 1.214 60 F HN 0.528 nan 8.300 nan 0.000 0.518 61 E N 0.462 120.765 120.200 0.172 0.000 2.208 61 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 61 E C 0.545 177.200 176.600 0.093 0.000 1.014 61 E CA 1.655 58.114 56.400 0.098 0.000 0.819 61 E CB -0.248 29.503 29.700 0.086 0.000 0.735 61 E HN 0.564 nan 8.360 nan 0.000 0.469 62 D N -0.771 119.701 120.400 0.120 0.000 2.690 62 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 62 D C 1.134 177.480 176.300 0.076 0.000 1.218 62 D CA 0.503 54.549 54.000 0.076 0.000 0.829 62 D CB 0.151 40.981 40.800 0.051 0.000 1.009 62 D HN 0.247 nan 8.370 nan 0.000 0.482 63 G N 0.796 109.647 108.800 0.085 0.000 2.322 63 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 63 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 63 G C 0.098 175.054 174.900 0.093 0.000 0.992 63 G CA 0.301 45.445 45.100 0.072 0.000 0.624 63 G HN 0.479 nan 8.290 nan 0.000 0.543 64 D N 0.853 121.327 120.400 0.124 0.000 2.412 64 D HA 0.307 4.947 4.640 -0.000 0.000 0.257 64 D C 0.764 177.200 176.300 0.226 0.000 1.217 64 D CA 0.358 54.438 54.000 0.133 0.000 0.897 64 D CB 0.791 41.627 40.800 0.061 0.000 1.132 64 D HN 0.345 nan 8.370 nan 0.000 0.493 65 R N 3.033 123.620 120.500 0.145 0.000 2.265 65 R HA 0.382 4.722 4.340 -0.000 0.000 0.328 65 R C -0.816 175.561 176.300 0.128 0.000 0.969 65 R CA -0.386 55.795 56.100 0.135 0.000 0.832 65 R CB 0.557 30.901 30.300 0.074 0.000 1.139 65 R HN 0.356 nan 8.270 nan 0.000 0.457 66 R N 3.411 124.013 120.500 0.171 0.000 2.739 66 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 66 R C -0.872 175.498 176.300 0.117 0.000 1.010 66 R CA -0.956 55.223 56.100 0.132 0.000 0.897 66 R CB 1.699 32.082 30.300 0.138 0.000 1.236 66 R HN 0.352 nan 8.270 nan 0.000 0.466 67 L N 2.172 123.436 121.223 0.069 0.000 2.375 67 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 67 L C -0.224 176.680 176.870 0.055 0.000 1.107 67 L CA -0.499 54.368 54.840 0.046 0.000 0.806 67 L CB 1.065 43.132 42.059 0.013 0.000 1.146 67 L HN 0.485 nan 8.230 nan 0.000 0.447 68 I N 2.550 123.151 120.570 0.052 0.000 2.730 68 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 68 I C -0.640 175.495 176.117 0.029 0.000 1.089 68 I CA -0.898 60.439 61.300 0.062 0.000 1.041 68 I CB 2.190 40.261 38.000 0.119 0.000 1.235 68 I HN 0.352 nan 8.210 nan 0.000 0.423 69 L N 6.621 127.857 121.223 0.021 0.000 2.704 69 L HA 0.229 4.569 4.340 -0.000 0.000 0.279 69 L C 0.126 177.011 176.870 0.025 0.000 1.147 69 L CA 0.363 55.206 54.840 0.004 0.000 0.994 69 L CB -0.294 41.760 42.059 -0.009 0.000 1.332 69 L HN 0.684 nan 8.230 nan 0.000 0.471 70 A N 8.404 131.231 122.820 0.012 0.000 2.409 70 A HA 0.592 4.912 4.320 -0.000 0.000 0.267 70 A C -2.231 175.363 177.584 0.016 0.000 1.127 70 A CA -1.010 51.036 52.037 0.016 0.000 0.795 70 A CB -0.076 18.928 19.000 0.007 0.000 1.061 70 A HN 0.624 nan 8.150 nan 0.000 0.502 71 P HA 0.258 nan 4.420 nan 0.000 0.279 71 P C -0.274 177.034 177.300 0.012 0.000 1.276 71 P CA -0.696 62.416 63.100 0.020 0.000 0.801 71 P CB 0.548 32.263 31.700 0.026 0.000 1.127 72 E N -0.206 120.001 120.200 0.011 0.000 2.373 72 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 72 E C 0.754 177.357 176.600 0.005 0.000 1.032 72 E CA 0.554 56.958 56.400 0.007 0.000 0.889 72 E CB -0.391 29.312 29.700 0.005 0.000 0.984 72 E HN 0.690 nan 8.360 nan 0.000 0.425 73 G N 2.794 111.596 108.800 0.002 0.000 2.313 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 73 G C 0.130 175.029 174.900 -0.002 0.000 1.023 73 G CA -0.055 45.045 45.100 0.000 0.000 0.626 73 G HN 0.574 nan 8.290 nan 0.000 0.503 74 V N 2.023 121.936 119.914 -0.001 0.000 2.617 74 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 74 V C 1.193 177.282 176.094 -0.008 0.000 1.040 74 V CA 1.084 63.381 62.300 -0.005 0.000 1.149 74 V CB 0.994 32.815 31.823 -0.003 0.000 0.914 74 V HN 1.073 nan 8.190 nan 0.000 0.487 75 G N 3.087 111.879 108.800 -0.013 0.000 2.658 75 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 75 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 75 G C -0.940 173.948 174.900 -0.020 0.000 1.320 75 G CA -0.790 44.302 45.100 -0.014 0.000 0.933 75 G HN 0.574 nan 8.290 nan 0.000 0.476 76 V N 0.764 120.667 119.914 -0.019 0.000 2.655 76 V HA 0.445 4.565 4.120 -0.000 0.000 0.300 76 V C 1.666 177.744 176.094 -0.026 0.000 1.044 76 V CA 1.708 63.994 62.300 -0.024 0.000 1.095 76 V CB 0.424 32.236 31.823 -0.019 0.000 0.952 76 V HN 2.027 nan 8.190 nan 0.000 0.485 77 G N 3.667 112.446 108.800 -0.035 0.000 2.317 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.227 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.227 77 G C -0.065 174.811 174.900 -0.040 0.000 1.042 77 G CA 0.046 45.126 45.100 -0.034 0.000 0.623 77 G HN 0.735 nan 8.290 nan 0.000 0.509 78 D N 1.345 121.722 120.400 -0.038 0.000 2.478 78 D HA 0.427 5.067 4.640 -0.000 0.000 0.234 78 D C 0.484 176.750 176.300 -0.056 0.000 1.154 78 D CA 0.691 54.668 54.000 -0.039 0.000 0.874 78 D CB 0.661 41.441 40.800 -0.033 0.000 1.198 78 D HN 0.526 nan 8.370 nan 0.000 0.455 79 E N 1.648 121.817 120.200 -0.050 0.000 2.145 79 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 79 E C -1.068 175.498 176.600 -0.056 0.000 0.906 79 E CA -0.605 55.756 56.400 -0.065 0.000 0.761 79 E CB 0.616 30.287 29.700 -0.048 0.000 1.116 79 E HN 0.339 nan 8.360 nan 0.000 0.408 80 L N 3.085 124.259 121.223 -0.081 0.000 2.334 80 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 80 L C -0.144 176.718 176.870 -0.012 0.000 1.018 80 L CA -0.869 53.946 54.840 -0.043 0.000 0.811 80 L CB 1.832 43.864 42.059 -0.044 0.000 1.271 80 L HN 0.560 nan 8.230 nan 0.000 0.443 81 Q N 0.919 120.740 119.800 0.035 0.000 2.389 81 Q HA 0.679 5.019 4.340 -0.000 0.000 0.277 81 Q C -1.618 174.434 176.000 0.087 0.000 1.082 81 Q CA -0.851 54.995 55.803 0.071 0.000 0.810 81 Q CB 3.395 32.157 28.738 0.039 0.000 1.374 81 Q HN 0.295 nan 8.270 nan 0.000 0.422 82 V N 0.762 120.741 119.914 0.109 0.000 2.488 82 V HA 0.912 5.032 4.120 -0.000 0.000 0.293 82 V C -0.081 176.026 176.094 0.022 0.000 1.027 82 V CA -0.343 61.991 62.300 0.057 0.000 0.862 82 V CB 1.334 33.202 31.823 0.076 0.000 1.008 82 V HN 0.963 nan 8.190 nan 0.000 0.428 83 G N 2.403 111.202 108.800 -0.003 0.000 2.313 83 G HA2 0.362 4.322 3.960 -0.000 0.000 0.296 83 G HA3 0.362 4.322 3.960 -0.000 0.000 0.296 83 G C 0.002 174.898 174.900 -0.007 0.000 1.356 83 G CA 0.073 45.169 45.100 -0.006 0.000 0.833 83 G HN 0.395 nan 8.290 nan 0.000 0.552 84 V N 0.351 120.263 119.914 -0.004 0.000 2.490 84 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 84 V C 2.536 178.633 176.094 0.005 0.000 1.061 84 V CA 2.566 64.866 62.300 0.000 0.000 1.064 84 V CB -0.309 31.516 31.823 0.003 0.000 0.670 84 V HN 0.650 nan 8.190 nan 0.000 0.461 85 S N -0.194 115.509 115.700 0.005 0.000 2.575 85 S HA 0.405 4.875 4.470 -0.000 0.000 0.215 85 S C 1.144 175.749 174.600 0.008 0.000 0.966 85 S CA 0.266 58.470 58.200 0.007 0.000 0.911 85 S CB -0.152 63.052 63.200 0.007 0.000 0.780 85 S HN 0.591 nan 8.310 nan 0.000 0.514 86 A N 2.207 125.032 122.820 0.008 0.000 2.613 86 A HA -0.001 4.319 4.320 -0.000 0.000 0.230 86 A C 0.490 178.078 177.584 0.008 0.000 1.051 86 A CA 0.231 52.274 52.037 0.010 0.000 0.754 86 A CB -0.021 18.983 19.000 0.007 0.000 0.979 86 A HN 0.482 nan 8.150 nan 0.000 0.510 87 E N 0.460 120.664 120.200 0.008 0.000 2.392 87 E HA 0.279 4.629 4.350 -0.000 0.000 0.259 87 E C -0.430 176.173 176.600 0.006 0.000 1.108 87 E CA -0.319 56.084 56.400 0.005 0.000 0.916 87 E CB 0.332 30.035 29.700 0.004 0.000 0.989 87 E HN 0.535 nan 8.360 nan 0.000 0.432 88 I N 3.215 123.788 120.570 0.005 0.000 2.204 88 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 88 I C -0.077 176.044 176.117 0.006 0.000 1.112 88 I CA -0.101 61.203 61.300 0.007 0.000 1.502 88 I CB -0.241 37.762 38.000 0.006 0.000 1.499 88 I HN 0.307 nan 8.210 nan 0.000 0.661 89 A N 5.061 127.885 122.820 0.006 0.000 2.479 89 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 89 A C -2.758 174.831 177.584 0.008 0.000 1.121 89 A CA -1.781 50.259 52.037 0.006 0.000 0.743 89 A CB 1.148 20.150 19.000 0.002 0.000 1.323 89 A HN 0.122 nan 8.150 nan 0.000 0.415 90 P HA 0.316 nan 4.420 nan 0.000 0.265 90 P C 0.980 178.286 177.300 0.011 0.000 1.193 90 P CA 2.167 65.273 63.100 0.011 0.000 0.765 90 P CB 0.681 32.386 31.700 0.008 0.000 0.823 91 G N 1.758 110.569 108.800 0.018 0.000 2.217 91 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 91 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 91 G C 0.261 175.178 174.900 0.027 0.000 0.990 91 G CA -0.328 44.786 45.100 0.022 0.000 0.627 91 G HN 0.545 nan 8.290 nan 0.000 0.522 92 N N 0.747 119.458 118.700 0.019 0.000 2.509 92 N HA 0.636 5.376 4.740 -0.000 0.000 0.287 92 N C -0.350 175.159 175.510 -0.002 0.000 1.121 92 N CA 0.338 53.398 53.050 0.016 0.000 0.977 92 N CB 1.322 39.816 38.487 0.011 0.000 1.167 92 N HN 0.134 nan 8.380 nan 0.000 0.476 93 T N 2.124 116.663 114.554 -0.025 0.000 2.807 93 T HA 0.718 5.067 4.350 -0.000 0.000 0.279 93 T C -0.715 173.926 174.700 -0.098 0.000 0.993 93 T CA -0.669 61.366 62.100 -0.109 0.000 0.970 93 T CB 0.145 68.869 68.868 -0.240 0.000 0.950 93 T HN 0.419 nan 8.240 nan 0.000 0.441 94 L N 0.801 121.968 121.223 -0.093 0.000 2.591 94 L HA 0.661 5.001 4.340 -0.000 0.000 0.257 94 L C -3.017 173.827 176.870 -0.042 0.000 0.935 94 L CA -2.697 52.109 54.840 -0.056 0.000 0.873 94 L CB 1.749 43.797 42.059 -0.019 0.000 1.397 94 L HN 0.264 nan 8.230 nan 0.000 0.414 95 P HA -0.064 nan 4.420 nan 0.000 0.263 95 P C 1.120 178.424 177.300 0.007 0.000 1.162 95 P CA 0.242 63.335 63.100 -0.011 0.000 0.758 95 P CB 0.913 32.613 31.700 -0.001 0.000 0.773 96 L N 2.514 123.734 121.223 -0.004 0.000 2.151 96 L HA -0.328 4.012 4.340 -0.000 0.000 0.215 96 L C 2.547 179.417 176.870 0.001 0.000 1.084 96 L CA 2.131 56.959 54.840 -0.020 0.000 0.764 96 L CB -0.844 41.173 42.059 -0.069 0.000 0.891 96 L HN 0.448 nan 8.230 nan 0.000 0.435 97 A N -0.102 122.732 122.820 0.023 0.000 1.865 97 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 97 A C 2.089 179.855 177.584 0.304 0.000 1.191 97 A CA 1.797 53.931 52.037 0.161 0.000 0.623 97 A CB -0.428 18.630 19.000 0.097 0.000 0.826 97 A HN 0.424 nan 8.150 nan 0.000 0.444 98 E N 0.160 120.443 120.200 0.138 0.000 2.265 98 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 98 E C 0.473 177.127 176.600 0.091 0.000 0.996 98 E CA 0.252 56.704 56.400 0.087 0.000 0.832 98 E CB -0.454 29.271 29.700 0.042 0.000 0.756 98 E HN 0.510 nan 8.360 nan 0.000 0.491 99 I N 4.237 124.889 120.570 0.137 0.000 2.496 99 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 99 I C -1.978 174.228 176.117 0.148 0.000 1.080 99 I CA -2.330 59.039 61.300 0.115 0.000 1.404 99 I CB -0.008 38.051 38.000 0.098 0.000 1.403 99 I HN -0.189 nan 8.210 nan 0.000 0.539 100 P HA 0.170 nan 4.420 nan 0.000 0.275 100 P C -0.273 177.070 177.300 0.072 0.000 1.228 100 P CA -0.402 62.703 63.100 0.007 0.000 0.786 100 P CB 0.971 32.663 31.700 -0.014 0.000 0.927 101 E N 0.457 120.691 120.200 0.057 0.000 2.416 101 E HA 0.224 4.574 4.350 -0.000 0.000 0.254 101 E C 1.199 177.829 176.600 0.050 0.000 1.241 101 E CA 0.165 56.622 56.400 0.096 0.000 0.969 101 E CB -0.310 29.444 29.700 0.090 0.000 0.999 101 E HN 0.758 nan 8.360 nan 0.000 0.481 102 G N -0.489 108.338 108.800 0.045 0.000 2.196 102 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.268 102 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.268 102 G C 0.182 175.097 174.900 0.026 0.000 0.975 102 G CA 0.488 45.604 45.100 0.028 0.000 0.648 102 G HN 0.291 nan 8.290 nan 0.000 0.538 103 V N 1.804 121.739 119.914 0.034 0.000 2.407 103 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 103 V C -1.691 174.421 176.094 0.031 0.000 1.037 103 V CA -1.659 60.659 62.300 0.030 0.000 0.900 103 V CB 1.745 33.589 31.823 0.034 0.000 0.983 103 V HN 0.047 nan 8.190 nan 0.000 0.459 104 P HA 0.270 nan 4.420 nan 0.000 0.271 104 P C -0.805 176.514 177.300 0.032 0.000 1.216 104 P CA 0.203 63.318 63.100 0.026 0.000 0.771 104 P CB 0.821 32.533 31.700 0.021 0.000 0.864 105 V N 3.148 123.084 119.914 0.037 0.000 3.040 105 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 105 V C 0.067 176.196 176.094 0.058 0.000 1.115 105 V CA -0.416 61.912 62.300 0.048 0.000 0.998 105 V CB 2.249 34.103 31.823 0.051 0.000 1.042 105 V HN 0.852 nan 8.190 nan 0.000 0.433 106 C N 0.997 120.340 119.300 0.072 0.000 3.171 106 C HA 0.808 5.268 4.460 -0.000 0.000 0.308 106 C C 0.091 175.146 174.990 0.110 0.000 1.334 106 C CA -0.991 58.075 59.018 0.080 0.000 1.473 106 C CB 1.170 28.946 27.740 0.059 0.000 1.866 106 C HN 1.091 nan 8.230 nan 0.000 0.465 107 N N 0.093 118.849 118.700 0.092 0.000 2.671 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.261 107 N C -0.626 174.977 175.510 0.155 0.000 1.053 107 N CA 0.759 53.851 53.050 0.070 0.000 0.732 107 N CB -0.906 37.614 38.487 0.055 0.000 0.887 107 N HN 0.855 nan 8.380 nan 0.000 0.546 108 V N 1.513 121.521 119.914 0.155 0.000 2.498 108 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 108 V C 1.039 177.213 176.094 0.133 0.000 1.048 108 V CA -0.571 61.849 62.300 0.200 0.000 0.967 108 V CB 1.360 33.341 31.823 0.263 0.000 0.988 108 V HN 0.290 nan 8.190 nan 0.000 0.473 109 E N 2.190 122.468 120.200 0.131 0.000 2.383 109 E HA 0.132 4.482 4.350 -0.000 0.000 0.264 109 E C 0.764 177.411 176.600 0.079 0.000 1.050 109 E CA -0.042 56.382 56.400 0.039 0.000 0.896 109 E CB 1.079 30.828 29.700 0.082 0.000 0.982 109 E HN 0.666 nan 8.360 nan 0.000 0.424 110 S N 1.360 117.045 115.700 -0.025 0.000 2.421 110 S HA -0.027 4.442 4.470 -0.000 0.000 0.224 110 S C 0.675 175.338 174.600 0.104 0.000 1.035 110 S CA 0.271 58.559 58.200 0.147 0.000 0.953 110 S CB 0.364 63.559 63.200 -0.009 0.000 0.810 110 S HN 0.381 nan 8.310 nan 0.000 0.497 111 S N 2.118 117.839 115.700 0.035 0.000 2.557 111 S HA 0.552 5.022 4.470 -0.000 0.000 0.291 111 S C -3.020 171.594 174.600 0.023 0.000 1.116 111 S CA -1.884 56.335 58.200 0.030 0.000 0.992 111 S CB 1.644 64.853 63.200 0.015 0.000 1.028 111 S HN 0.166 nan 8.310 nan 0.000 0.484 112 P HA 0.102 nan 4.420 nan 0.000 0.259 112 P C 0.893 178.204 177.300 0.018 0.000 1.163 112 P CA 1.535 64.650 63.100 0.024 0.000 0.760 112 P CB -0.003 31.707 31.700 0.016 0.000 0.762 113 G N 3.922 112.740 108.800 0.029 0.000 2.176 113 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G C 0.631 175.538 174.900 0.011 0.000 0.979 113 G CA 0.502 45.615 45.100 0.022 0.000 0.641 113 G HN 0.591 nan 8.290 nan 0.000 0.530 114 D N -0.120 120.281 120.400 0.001 0.000 2.348 114 D HA 0.343 4.983 4.640 -0.000 0.000 0.216 114 D C 1.976 178.244 176.300 -0.054 0.000 0.970 114 D CA 1.500 55.481 54.000 -0.032 0.000 0.889 114 D CB -0.581 40.188 40.800 -0.052 0.000 0.912 114 D HN 1.691 nan 8.370 nan 0.000 0.524 115 G N -1.276 107.508 108.800 -0.026 0.000 2.176 115 G HA2 0.107 4.067 3.960 -0.000 0.000 0.232 115 G HA3 0.107 4.067 3.960 -0.000 0.000 0.232 115 G C 0.708 175.419 174.900 -0.315 0.000 0.986 115 G CA 0.083 45.121 45.100 -0.104 0.000 0.643 115 G HN 1.401 nan 8.290 nan 0.000 0.522 116 G N -1.010 107.666 108.800 -0.206 0.000 3.355 116 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 116 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 116 G C 0.066 174.804 174.900 -0.269 0.000 1.097 116 G CA 0.550 45.497 45.100 -0.256 0.000 0.881 116 G HN 0.744 nan 8.290 nan 0.000 0.550 117 K N 0.982 121.175 120.400 -0.345 0.000 2.494 117 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 117 K C 0.913 177.253 176.600 -0.434 0.000 1.338 117 K CA 0.494 56.475 56.287 -0.509 0.000 0.935 117 K CB 0.264 32.221 32.500 -0.906 0.000 1.514 117 K HN 0.452 nan 8.250 nan 0.000 0.490 118 F N 1.878 121.823 119.950 -0.009 0.000 2.371 118 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 118 F C 0.743 176.542 175.800 -0.001 0.000 1.107 118 F CA -0.651 57.347 58.000 -0.003 0.000 1.137 118 F CB 0.547 39.548 39.000 0.003 0.000 1.214 118 F HN 0.154 nan 8.300 nan 0.000 0.536 119 A N 2.408 125.351 122.820 0.205 0.000 1.786 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.237 119 A C 0.588 178.210 177.584 0.063 0.000 1.309 119 A CA 0.595 52.698 52.037 0.110 0.000 0.713 119 A CB -1.074 17.988 19.000 0.105 0.000 1.194 119 A HN 0.913 nan 8.150 nan 0.000 0.252 120 R N 0.066 120.586 120.500 0.034 0.000 2.526 120 R HA 0.422 4.762 4.340 -0.000 0.000 0.346 120 R C 0.676 176.972 176.300 -0.007 0.000 0.926 120 R CA 0.342 56.444 56.100 0.002 0.000 1.147 120 R CB 0.399 30.682 30.300 -0.030 0.000 1.629 120 R HN 1.282 nan 8.270 nan 0.000 0.516 121 A N 1.418 124.241 122.820 0.005 0.000 2.257 121 A HA 0.477 4.797 4.320 -0.000 0.000 0.289 121 A C 0.272 177.857 177.584 0.001 0.000 1.095 121 A CA -0.249 51.787 52.037 -0.001 0.000 0.836 121 A CB 0.542 19.547 19.000 0.008 0.000 1.111 121 A HN 0.139 nan 8.150 nan 0.000 0.497 122 S N 0.059 115.757 115.700 -0.002 0.000 2.784 122 S HA 0.285 4.755 4.470 -0.000 0.000 0.322 122 S C 1.458 176.060 174.600 0.004 0.000 1.234 122 S CA 1.202 59.401 58.200 -0.001 0.000 1.064 122 S CB -0.376 62.823 63.200 -0.002 0.000 0.787 122 S HN 2.195 nan 8.310 nan 0.000 0.506 123 G N 1.858 110.660 108.800 0.004 0.000 2.309 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.286 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.286 123 G C 0.340 175.246 174.900 0.011 0.000 1.002 123 G CA 0.607 45.711 45.100 0.006 0.000 0.786 123 G HN 1.297 nan 8.290 nan 0.000 0.511 124 V N -2.358 117.565 119.914 0.015 0.000 3.262 124 V HA 0.934 5.054 4.120 -0.000 0.000 0.313 124 V C -0.092 176.018 176.094 0.025 0.000 1.070 124 V CA -0.513 61.799 62.300 0.020 0.000 1.049 124 V CB 1.916 33.754 31.823 0.026 0.000 1.157 124 V HN 1.339 nan 8.190 nan 0.000 0.454 125 N N -0.123 118.593 118.700 0.028 0.000 2.935 125 N HA 0.698 5.438 4.740 -0.000 0.000 0.248 125 N C -1.003 174.525 175.510 0.030 0.000 1.276 125 N CA -0.069 53.001 53.050 0.032 0.000 0.906 125 N CB 1.500 40.002 38.487 0.025 0.000 1.564 125 N HN 1.211 nan 8.380 nan 0.000 0.500 126 A N 0.386 123.228 122.820 0.037 0.000 2.281 126 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 126 A C -0.729 176.866 177.584 0.020 0.000 1.122 126 A CA -0.379 51.673 52.037 0.026 0.000 0.850 126 A CB 1.218 20.243 19.000 0.041 0.000 1.207 126 A HN 0.715 nan 8.150 nan 0.000 0.495 127 Q N 0.383 120.188 119.800 0.008 0.000 2.320 127 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 127 Q C -1.497 174.508 176.000 0.008 0.000 1.023 127 Q CA -0.426 55.383 55.803 0.011 0.000 0.744 127 Q CB 1.291 30.033 28.738 0.006 0.000 1.246 127 Q HN 0.694 nan 8.270 nan 0.000 0.462 128 L N 5.298 126.533 121.223 0.020 0.000 2.360 128 L HA 0.278 4.618 4.340 -0.000 0.000 0.276 128 L C -0.762 176.130 176.870 0.036 0.000 1.121 128 L CA 0.797 55.649 54.840 0.021 0.000 0.845 128 L CB 0.262 42.346 42.059 0.042 0.000 1.143 128 L HN 0.987 nan 8.230 nan 0.000 0.452 129 L N 2.540 123.778 121.223 0.026 0.000 2.588 129 L HA 0.296 4.636 4.340 -0.000 0.000 0.194 129 L C 0.286 177.196 176.870 0.066 0.000 1.070 129 L CA 0.077 54.940 54.840 0.038 0.000 0.852 129 L CB 0.056 42.123 42.059 0.014 0.000 1.199 129 L HN 0.528 nan 8.230 nan 0.000 0.486 130 T N -0.627 113.954 114.554 0.045 0.000 2.807 130 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 130 T C -0.917 173.815 174.700 0.054 0.000 0.993 130 T CA -0.415 61.725 62.100 0.067 0.000 0.970 130 T CB 2.017 70.903 68.868 0.029 0.000 0.950 130 T HN -0.009 nan 8.240 nan 0.000 0.441 131 H N 1.010 120.081 119.070 0.001 0.000 2.669 131 H HA 0.799 5.355 4.556 -0.000 0.000 0.318 131 H C 0.005 175.334 175.328 0.002 0.000 1.429 131 H CA -0.110 55.939 56.048 0.002 0.000 1.460 131 H CB 1.059 30.822 29.762 0.002 0.000 1.784 131 H HN 0.654 nan 8.280 nan 0.000 0.750 132 D N -1.665 118.817 120.400 0.136 0.000 3.036 132 D HA -0.001 4.639 4.640 -0.000 0.000 0.295 132 D C -0.100 176.235 176.300 0.058 0.000 1.180 132 D CA -0.492 53.550 54.000 0.070 0.000 0.726 132 D CB 0.624 41.442 40.800 0.029 0.000 1.270 132 D HN 0.574 nan 8.370 nan 0.000 0.445 133 R N 0.113 120.636 120.500 0.038 0.000 2.276 133 R HA 0.217 4.557 4.340 -0.000 0.000 0.196 133 R C 1.235 177.545 176.300 0.018 0.000 0.961 133 R CA 0.503 56.621 56.100 0.031 0.000 1.024 133 R CB 0.330 30.644 30.300 0.024 0.000 0.940 133 R HN 0.289 nan 8.270 nan 0.000 0.480 134 N N -0.237 118.470 118.700 0.011 0.000 2.820 134 N HA 0.016 4.756 4.740 -0.000 0.000 0.236 134 N C 0.063 175.568 175.510 -0.008 0.000 1.023 134 N CA 0.209 53.261 53.050 0.003 0.000 1.062 134 N CB 0.390 38.879 38.487 0.004 0.000 1.582 134 N HN -0.095 nan 8.380 nan 0.000 0.485 135 V N 1.100 121.007 119.914 -0.012 0.000 2.547 135 V HA 0.747 4.867 4.120 -0.000 0.000 0.299 135 V C -1.175 174.886 176.094 -0.054 0.000 1.040 135 V CA -0.574 61.711 62.300 -0.026 0.000 0.913 135 V CB 1.324 33.136 31.823 -0.018 0.000 0.992 135 V HN 0.311 nan 8.190 nan 0.000 0.449 136 A N 6.453 129.225 122.820 -0.081 0.000 2.536 136 A HA 0.652 4.972 4.320 -0.000 0.000 0.329 136 A C -0.583 176.942 177.584 -0.097 0.000 1.321 136 A CA -0.440 51.509 52.037 -0.146 0.000 0.804 136 A CB 0.702 19.574 19.000 -0.214 0.000 1.126 136 A HN 0.891 nan 8.150 nan 0.000 0.480 137 V N 2.453 122.325 119.914 -0.070 0.000 2.585 137 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 137 V C 0.210 176.273 176.094 -0.052 0.000 1.035 137 V CA 0.304 62.572 62.300 -0.052 0.000 1.084 137 V CB 1.003 32.806 31.823 -0.033 0.000 0.953 137 V HN 0.544 nan 8.190 nan 0.000 0.483 138 V N 5.193 125.072 119.914 -0.058 0.000 2.656 138 V HA 0.418 4.538 4.120 -0.000 0.000 0.307 138 V C -0.084 175.970 176.094 -0.066 0.000 1.051 138 V CA -1.086 61.183 62.300 -0.053 0.000 0.893 138 V CB 2.064 33.857 31.823 -0.051 0.000 0.999 138 V HN 0.826 nan 8.190 nan 0.000 0.426 139 K N 4.474 124.847 120.400 -0.046 0.000 2.264 139 K HA 0.578 4.898 4.320 -0.000 0.000 0.277 139 K C -0.753 175.815 176.600 -0.053 0.000 1.067 139 K CA -0.458 55.799 56.287 -0.050 0.000 0.900 139 K CB 0.701 33.184 32.500 -0.028 0.000 1.124 139 K HN 0.567 nan 8.250 nan 0.000 0.469 140 L N 5.941 127.112 121.223 -0.086 0.000 2.466 140 L HA 0.212 4.552 4.340 -0.000 0.000 0.257 140 L C -1.043 175.805 176.870 -0.036 0.000 1.189 140 L CA -1.788 53.004 54.840 -0.079 0.000 0.813 140 L CB 0.571 42.532 42.059 -0.162 0.000 1.118 140 L HN 0.587 nan 8.230 nan 0.000 0.471 141 P HA -0.177 nan 4.420 nan 0.000 0.220 141 P C 1.148 178.448 177.300 -0.000 0.000 1.144 141 P CA 1.280 64.383 63.100 0.004 0.000 0.800 141 P CB 0.063 31.776 31.700 0.021 0.000 0.772 142 S N -1.813 113.882 115.700 -0.009 0.000 2.603 142 S HA 0.243 4.713 4.470 -0.000 0.000 0.220 142 S C 1.696 176.287 174.600 -0.014 0.000 0.967 142 S CA 0.648 58.843 58.200 -0.008 0.000 0.920 142 S CB -1.110 62.083 63.200 -0.011 0.000 0.773 142 S HN 0.321 nan 8.310 nan 0.000 0.529 143 G N 0.919 109.706 108.800 -0.021 0.000 2.195 143 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 143 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 143 G C -0.139 174.741 174.900 -0.032 0.000 0.984 143 G CA 0.203 45.291 45.100 -0.021 0.000 0.633 143 G HN 0.797 nan 8.290 nan 0.000 0.525 144 E N 0.744 120.915 120.200 -0.047 0.000 2.366 144 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 144 E C 0.472 177.026 176.600 -0.076 0.000 1.051 144 E CA -0.664 55.699 56.400 -0.061 0.000 0.884 144 E CB 0.213 29.866 29.700 -0.077 0.000 1.006 144 E HN 0.115 nan 8.360 nan 0.000 0.417 145 M N 3.732 123.293 119.600 -0.066 0.000 2.084 145 M HA 0.237 4.717 4.480 -0.000 0.000 0.351 145 M C -0.536 175.711 176.300 -0.089 0.000 1.240 145 M CA -0.502 54.758 55.300 -0.067 0.000 1.083 145 M CB 0.513 33.087 32.600 -0.044 0.000 1.593 145 M HN 0.301 nan 8.290 nan 0.000 0.463 146 K N 3.207 123.536 120.400 -0.118 0.000 2.293 146 K HA 0.385 4.705 4.320 -0.000 0.000 0.267 146 K C -0.607 175.936 176.600 -0.096 0.000 1.010 146 K CA -0.263 55.938 56.287 -0.144 0.000 0.875 146 K CB 0.956 33.294 32.500 -0.271 0.000 1.106 146 K HN 0.469 nan 8.250 nan 0.000 0.450 147 R N 4.042 124.501 120.500 -0.067 0.000 2.316 147 R HA 0.350 4.690 4.340 -0.000 0.000 0.314 147 R C -0.542 175.739 176.300 -0.031 0.000 1.069 147 R CA -0.039 56.035 56.100 -0.043 0.000 0.959 147 R CB 0.334 30.617 30.300 -0.029 0.000 0.987 147 R HN 0.509 nan 8.270 nan 0.000 0.446 148 L N 1.386 122.592 121.223 -0.029 0.000 2.371 148 L HA 0.284 4.624 4.340 -0.000 0.000 0.262 148 L C -0.384 176.478 176.870 -0.013 0.000 1.006 148 L CA -1.079 53.758 54.840 -0.005 0.000 0.818 148 L CB 2.132 44.198 42.059 0.011 0.000 1.354 148 L HN 0.530 nan 8.230 nan 0.000 0.415 149 D N 3.354 123.757 120.400 0.005 0.000 2.417 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.250 149 D C -1.644 174.646 176.300 -0.017 0.000 1.166 149 D CA -1.380 52.619 54.000 -0.003 0.000 0.881 149 D CB 1.676 42.483 40.800 0.011 0.000 1.164 149 D HN 0.252 nan 8.370 nan 0.000 0.467 150 P HA -0.158 nan 4.420 nan 0.000 0.228 150 P C 0.953 178.241 177.300 -0.020 0.000 1.151 150 P CA 0.718 63.785 63.100 -0.055 0.000 0.770 150 P CB 0.508 32.178 31.700 -0.051 0.000 0.786 151 Q N -0.392 119.405 119.800 -0.005 0.000 2.435 151 Q HA 0.028 4.368 4.340 -0.000 0.000 0.207 151 Q C 0.288 176.292 176.000 0.007 0.000 0.956 151 Q CA 0.148 55.953 55.803 0.003 0.000 0.917 151 Q CB -1.204 27.537 28.738 0.006 0.000 0.997 151 Q HN 0.154 nan 8.270 nan 0.000 0.497 152 C N 2.715 122.022 119.300 0.013 0.000 2.657 152 C HA 0.173 4.633 4.460 -0.000 0.000 0.404 152 C C 0.469 175.474 174.990 0.024 0.000 1.369 152 C CA -0.463 58.574 59.018 0.031 0.000 1.665 152 C CB -0.974 26.798 27.740 0.053 0.000 2.453 152 C HN 0.358 nan 8.230 nan 0.000 0.599 153 R N 2.399 122.910 120.500 0.019 0.000 2.641 153 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 153 R C 0.095 176.382 176.300 -0.021 0.000 1.074 153 R CA 0.058 56.131 56.100 -0.046 0.000 1.133 153 R CB 0.474 30.699 30.300 -0.126 0.000 1.029 153 R HN 0.851 nan 8.270 nan 0.000 0.488 154 A N 1.016 123.785 122.820 -0.086 0.000 2.602 154 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 154 A C -1.038 176.520 177.584 -0.043 0.000 1.114 154 A CA -0.702 51.345 52.037 0.017 0.000 0.683 154 A CB 2.095 21.132 19.000 0.061 0.000 1.281 154 A HN 0.538 nan 8.150 nan 0.000 0.416 155 T N 1.133 115.720 114.554 0.056 0.000 2.855 155 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 155 T C -0.177 174.551 174.700 0.046 0.000 1.007 155 T CA -0.124 62.004 62.100 0.047 0.000 1.009 155 T CB 0.785 69.721 68.868 0.114 0.000 0.983 155 T HN 0.444 nan 8.240 nan 0.000 0.455 156 I N 2.546 123.135 120.570 0.031 0.000 2.395 156 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 156 I C 1.040 177.174 176.117 0.029 0.000 1.023 156 I CA 0.247 61.564 61.300 0.029 0.000 1.350 156 I CB 0.536 38.548 38.000 0.021 0.000 1.409 156 I HN 0.927 nan 8.210 nan 0.000 0.507 157 G N 4.327 113.144 108.800 0.028 0.000 2.462 157 G HA2 0.047 4.007 3.960 -0.000 0.000 0.685 157 G HA3 0.047 4.007 3.960 -0.000 0.000 0.685 157 G C -0.892 174.024 174.900 0.027 0.000 1.295 157 G CA -0.553 44.562 45.100 0.024 0.000 0.941 157 G HN 0.823 nan 8.290 nan 0.000 0.554 158 V N -1.521 118.406 119.914 0.022 0.000 2.617 158 V HA 0.825 4.945 4.120 -0.000 0.000 0.298 158 V C 1.178 177.284 176.094 0.020 0.000 1.048 158 V CA -0.725 61.588 62.300 0.021 0.000 0.964 158 V CB 1.357 33.189 31.823 0.016 0.000 1.004 158 V HN 1.446 nan 8.190 nan 0.000 0.466 159 V N 3.155 123.082 119.914 0.021 0.000 2.901 159 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 159 V C 1.245 177.345 176.094 0.010 0.000 1.084 159 V CA 0.675 62.984 62.300 0.016 0.000 1.184 159 V CB 0.263 32.093 31.823 0.012 0.000 0.941 159 V HN 1.402 nan 8.190 nan 0.000 0.493 160 A N 3.076 125.900 122.820 0.007 0.000 2.310 160 A HA 0.581 4.901 4.320 -0.000 0.000 0.260 160 A C 1.573 179.159 177.584 0.003 0.000 1.112 160 A CA 0.295 52.335 52.037 0.005 0.000 0.804 160 A CB -0.406 18.597 19.000 0.005 0.000 1.081 160 A HN 2.289 nan 8.150 nan 0.000 0.499 161 G N -1.415 107.386 108.800 0.003 0.000 2.184 161 G HA2 0.039 3.999 3.960 -0.000 0.000 0.264 161 G HA3 0.039 3.999 3.960 -0.000 0.000 0.264 161 G C 1.042 175.940 174.900 -0.004 0.000 0.975 161 G CA 0.646 45.747 45.100 0.001 0.000 0.642 161 G HN 2.112 nan 8.290 nan 0.000 0.536 162 G N -0.821 107.977 108.800 -0.003 0.000 2.460 162 G HA2 0.439 4.399 3.960 -0.000 0.000 0.230 162 G HA3 0.439 4.399 3.960 -0.000 0.000 0.230 162 G C 1.603 176.496 174.900 -0.011 0.000 1.248 162 G CA 1.620 46.717 45.100 -0.005 0.000 0.863 162 G HN 2.009 nan 8.290 nan 0.000 0.549 163 G N 0.965 109.757 108.800 -0.013 0.000 2.143 163 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.249 163 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.249 163 G C 1.319 176.198 174.900 -0.035 0.000 0.981 163 G CA 0.950 46.037 45.100 -0.021 0.000 0.665 163 G HN 0.941 nan 8.290 nan 0.000 0.528 164 R N -0.065 120.413 120.500 -0.037 0.000 2.152 164 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 164 R C 2.209 178.454 176.300 -0.092 0.000 1.117 164 R CA 1.930 57.993 56.100 -0.062 0.000 0.981 164 R CB -0.432 29.841 30.300 -0.046 0.000 0.870 164 R HN 0.353 nan 8.270 nan 0.000 0.451 165 T N 1.077 115.595 114.554 -0.060 0.000 3.072 165 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 165 T C 0.767 175.430 174.700 -0.062 0.000 1.127 165 T CA 0.911 62.977 62.100 -0.057 0.000 1.107 165 T CB -0.081 68.779 68.868 -0.013 0.000 0.910 165 T HN 0.323 nan 8.240 nan 0.000 0.513 166 D N 1.104 121.469 120.400 -0.059 0.000 2.178 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 166 D C 1.062 177.324 176.300 -0.063 0.000 0.974 166 D CA 0.917 54.889 54.000 -0.048 0.000 0.841 166 D CB 0.135 40.913 40.800 -0.037 0.000 0.953 166 D HN 0.366 nan 8.370 nan 0.000 0.478 167 K N 1.957 122.295 120.400 -0.102 0.000 2.201 167 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 167 K C -2.379 174.123 176.600 -0.162 0.000 1.027 167 K CA -1.494 54.724 56.287 -0.115 0.000 0.909 167 K CB 1.475 33.898 32.500 -0.129 0.000 1.062 167 K HN -0.133 nan 8.250 nan 0.000 0.465 168 P HA 0.045 nan 4.420 nan 0.000 0.274 168 P C 0.056 177.314 177.300 -0.071 0.000 1.231 168 P CA -0.180 62.891 63.100 -0.048 0.000 0.790 168 P CB 0.497 32.212 31.700 0.024 0.000 0.951 169 F N 0.728 120.686 119.950 0.013 0.000 2.365 169 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 169 F C 2.174 177.988 175.800 0.024 0.000 1.090 169 F CA 1.044 59.051 58.000 0.011 0.000 1.408 169 F CB -0.316 38.684 39.000 0.000 0.000 1.060 169 F HN 0.063 nan 8.300 nan 0.000 0.534 170 V N -1.586 118.446 119.914 0.197 0.000 0.489 170 V HA -0.433 3.687 4.120 -0.000 0.000 0.092 170 V C 0.287 176.461 176.094 0.134 0.000 2.367 170 V CA 2.316 64.694 62.300 0.129 0.000 3.630 170 V CB -1.527 30.348 31.823 0.087 0.000 0.914 170 V HN 0.486 nan 8.190 nan 0.000 0.957 171 K N -0.392 120.103 120.400 0.159 0.000 2.469 171 K HA 0.900 5.220 4.320 -0.000 0.000 0.254 171 K C 0.665 177.349 176.600 0.139 0.000 0.939 171 K CA -0.175 56.193 56.287 0.134 0.000 0.812 171 K CB 2.443 35.008 32.500 0.108 0.000 1.301 171 K HN 0.383 nan 8.250 nan 0.000 0.433 172 A N 2.252 125.160 122.820 0.146 0.000 1.958 172 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 172 A C 2.029 179.704 177.584 0.151 0.000 1.178 172 A CA 2.356 54.526 52.037 0.222 0.000 0.642 172 A CB -1.504 17.657 19.000 0.268 0.000 0.816 172 A HN 0.993 nan 8.150 nan 0.000 0.453 173 G N -0.017 108.845 108.800 0.104 0.000 2.440 173 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 173 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 173 G C 1.406 176.356 174.900 0.084 0.000 1.154 173 G CA 1.146 46.272 45.100 0.043 0.000 0.767 173 G HN 0.590 nan 8.290 nan 0.000 0.552 174 N N 0.577 119.383 118.700 0.177 0.000 2.142 174 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 174 N C 2.111 177.679 175.510 0.097 0.000 1.023 174 N CA 0.716 53.934 53.050 0.280 0.000 0.852 174 N CB -0.287 38.416 38.487 0.361 0.000 0.998 174 N HN 0.115 nan 8.380 nan 0.000 0.424 175 K N 1.092 121.345 120.400 -0.245 0.000 2.009 175 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 175 K C 1.975 178.048 176.600 -0.879 0.000 1.049 175 K CA 1.274 57.023 56.287 -0.896 0.000 0.929 175 K CB -0.851 31.015 32.500 -1.057 0.000 0.714 175 K HN 0.368 nan 8.250 nan 0.000 0.440 176 H N 0.314 118.849 119.070 -0.892 0.000 2.292 176 H HA -0.199 4.357 4.556 -0.000 0.000 0.292 176 H C 2.062 177.147 175.328 -0.406 0.000 1.100 176 H CA 2.515 58.178 56.048 -0.642 0.000 1.238 176 H CB -0.127 29.445 29.762 -0.318 0.000 1.355 176 H HN 0.360 nan 8.280 nan 0.000 0.484 177 H N 0.010 119.035 119.070 -0.075 0.000 2.387 177 H HA -0.090 4.465 4.556 -0.000 0.000 0.299 177 H C 2.382 177.645 175.328 -0.109 0.000 1.090 177 H CA 1.522 57.542 56.048 -0.046 0.000 1.332 177 H CB -0.181 29.624 29.762 0.071 0.000 1.386 177 H HN 0.458 nan 8.280 nan 0.000 0.516 178 K N 0.206 120.598 120.400 -0.014 0.000 2.031 178 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 178 K C 2.099 178.623 176.600 -0.127 0.000 1.049 178 K CA 0.826 57.107 56.287 -0.010 0.000 0.939 178 K CB 0.066 32.609 32.500 0.071 0.000 0.717 178 K HN -0.032 nan 8.250 nan 0.000 0.438 179 M N 1.673 121.080 119.600 -0.323 0.000 2.195 179 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 179 M C 1.833 178.019 176.300 -0.189 0.000 1.066 179 M CA 1.574 56.685 55.300 -0.315 0.000 1.089 179 M CB -0.249 32.020 32.600 -0.552 0.000 1.377 179 M HN 0.035 nan 8.290 nan 0.000 0.411 180 K N -0.796 119.465 120.400 -0.230 0.000 2.362 180 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 180 K C 1.220 177.790 176.600 -0.049 0.000 1.046 180 K CA 1.140 57.333 56.287 -0.157 0.000 0.952 180 K CB 0.006 32.387 32.500 -0.198 0.000 0.753 180 K HN 0.328 nan 8.250 nan 0.000 0.466 181 A N 0.498 123.313 122.820 -0.008 0.000 2.345 181 A HA 0.173 4.493 4.320 -0.000 0.000 0.225 181 A C 0.005 177.668 177.584 0.132 0.000 1.243 181 A CA -0.223 51.861 52.037 0.077 0.000 0.875 181 A CB 0.167 19.229 19.000 0.103 0.000 0.929 181 A HN 0.007 nan 8.150 nan 0.000 0.502 182 R N -1.426 119.113 120.500 0.065 0.000 2.919 182 R HA 0.491 4.831 4.340 -0.000 0.000 0.260 182 R C 0.075 176.417 176.300 0.070 0.000 1.067 182 R CA -0.337 55.820 56.100 0.095 0.000 1.003 182 R CB 0.890 31.220 30.300 0.049 0.000 1.192 182 R HN 0.106 nan 8.270 nan 0.000 0.488 183 G N 0.832 109.688 108.800 0.094 0.000 3.064 183 G HA2 0.348 4.308 3.960 -0.000 0.000 0.286 183 G HA3 0.348 4.308 3.960 -0.000 0.000 0.286 183 G C -0.700 174.261 174.900 0.100 0.000 0.834 183 G CA 0.176 45.328 45.100 0.086 0.000 1.856 183 G HN 0.313 nan 8.290 nan 0.000 0.559 184 T N 0.247 114.847 114.554 0.077 0.000 2.982 184 T HA 0.354 4.704 4.350 -0.000 0.000 0.321 184 T C -0.747 173.994 174.700 0.068 0.000 1.229 184 T CA -0.861 61.302 62.100 0.105 0.000 1.044 184 T CB 2.357 71.282 68.868 0.095 0.000 1.184 184 T HN 0.363 nan 8.240 nan 0.000 0.477 185 K N 1.623 122.072 120.400 0.082 0.000 2.227 185 K HA 0.574 4.894 4.320 -0.000 0.000 0.280 185 K C -1.621 175.060 176.600 0.135 0.000 1.041 185 K CA -0.558 55.721 56.287 -0.012 0.000 0.905 185 K CB 0.625 33.062 32.500 -0.104 0.000 1.068 185 K HN 0.666 nan 8.250 nan 0.000 0.470 186 W N 6.694 127.945 121.300 -0.082 0.000 3.217 186 W HA 0.477 5.137 4.660 -0.000 0.000 0.323 186 W C -2.320 174.166 176.519 -0.055 0.000 1.216 186 W CA -1.522 55.786 57.345 -0.063 0.000 1.194 186 W CB 1.120 30.530 29.460 -0.083 0.000 1.397 186 W HN 0.624 nan 8.180 nan 0.000 0.537 187 P HA 0.297 nan 4.420 nan 0.000 0.277 187 P C -1.169 175.762 177.300 -0.615 0.000 1.276 187 P CA -0.176 61.977 63.100 -1.578 0.000 0.788 187 P CB 0.825 31.633 31.700 -1.488 0.000 1.114 188 N N -0.375 118.054 118.700 -0.451 0.000 2.446 188 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 188 N C -0.667 174.751 175.510 -0.153 0.000 0.975 188 N CA -0.386 52.551 53.050 -0.189 0.000 0.928 188 N CB 1.662 40.106 38.487 -0.070 0.000 1.160 188 N HN 0.099 nan 8.380 nan 0.000 0.495 189 V N 2.979 122.820 119.914 -0.122 0.000 2.498 189 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 189 V C 0.817 176.855 176.094 -0.092 0.000 1.048 189 V CA -0.635 61.604 62.300 -0.102 0.000 0.967 189 V CB 0.746 32.516 31.823 -0.087 0.000 0.988 189 V HN 0.468 nan 8.190 nan 0.000 0.473 190 R N 2.966 123.419 120.500 -0.078 0.000 2.543 190 R HA 0.306 4.646 4.340 -0.000 0.000 0.277 190 R C 1.586 177.807 176.300 -0.132 0.000 1.074 190 R CA 0.541 56.595 56.100 -0.078 0.000 1.076 190 R CB 0.351 30.631 30.300 -0.034 0.000 0.993 190 R HN 0.903 nan 8.270 nan 0.000 0.459 191 G N 1.166 109.815 108.800 -0.252 0.000 2.446 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G C 1.095 175.947 174.900 -0.080 0.000 1.168 191 G CA 0.577 45.374 45.100 -0.504 0.000 0.771 191 G HN 0.407 nan 8.290 nan 0.000 0.551 192 V N 1.175 121.117 119.914 0.046 0.000 3.140 192 V HA 0.008 4.128 4.120 -0.000 0.000 0.269 192 V C 2.703 178.812 176.094 0.025 0.000 1.149 192 V CA 1.546 63.882 62.300 0.060 0.000 1.162 192 V CB -0.349 31.486 31.823 0.020 0.000 0.756 192 V HN 0.505 nan 8.190 nan 0.000 0.523 193 A N -1.522 121.297 122.820 -0.002 0.000 2.348 193 A HA 0.431 4.751 4.320 -0.000 0.000 0.224 193 A C 1.034 178.617 177.584 -0.001 0.000 1.227 193 A CA -0.040 51.994 52.037 -0.005 0.000 0.885 193 A CB 0.014 19.001 19.000 -0.021 0.000 0.933 193 A HN 0.461 nan 8.150 nan 0.000 0.506 194 M N -0.181 119.423 119.600 0.007 0.000 2.534 194 M HA 0.308 4.788 4.480 -0.000 0.000 0.273 194 M C -0.375 175.949 176.300 0.040 0.000 1.182 194 M CA -0.773 54.540 55.300 0.021 0.000 0.928 194 M CB 0.227 32.846 32.600 0.031 0.000 1.475 194 M HN 0.055 nan 8.290 nan 0.000 0.520 195 N N 0.092 118.816 118.700 0.040 0.000 2.493 195 N HA 0.296 5.036 4.740 -0.000 0.000 0.275 195 N C 0.519 176.059 175.510 0.050 0.000 1.186 195 N CA -0.004 53.069 53.050 0.037 0.000 0.978 195 N CB 1.370 39.872 38.487 0.026 0.000 1.184 195 N HN 0.753 nan 8.380 nan 0.000 0.487 196 A N 1.299 124.143 122.820 0.041 0.000 1.903 196 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 196 A C 2.108 179.710 177.584 0.029 0.000 1.191 196 A CA 1.885 53.946 52.037 0.039 0.000 0.638 196 A CB -0.903 18.112 19.000 0.025 0.000 0.823 196 A HN 0.505 nan 8.150 nan 0.000 0.451 197 V N 0.298 120.224 119.914 0.021 0.000 2.453 197 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 197 V C 1.682 177.783 176.094 0.012 0.000 1.068 197 V CA 2.851 65.157 62.300 0.011 0.000 1.070 197 V CB -0.590 31.238 31.823 0.010 0.000 0.664 197 V HN 0.590 nan 8.190 nan 0.000 0.461 198 D N -2.043 118.377 120.400 0.034 0.000 2.305 198 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 198 D C 0.559 176.910 176.300 0.086 0.000 0.974 198 D CA 0.690 54.720 54.000 0.049 0.000 0.871 198 D CB 0.273 41.107 40.800 0.058 0.000 0.947 198 D HN 0.695 nan 8.370 nan 0.000 0.516 199 H N -1.462 117.591 119.070 -0.027 0.000 3.046 199 H HA 0.179 4.735 4.556 -0.000 0.000 0.363 199 H C -2.080 173.216 175.328 -0.053 0.000 1.203 199 H CA -1.122 54.891 56.048 -0.060 0.000 1.169 199 H CB 2.504 32.236 29.762 -0.049 0.000 1.851 199 H HN -0.331 nan 8.280 nan 0.000 0.546 200 P HA -0.098 nan 4.420 nan 0.000 0.225 200 P C 0.682 178.096 177.300 0.190 0.000 1.148 200 P CA 1.310 64.303 63.100 -0.178 0.000 0.779 200 P CB 0.186 31.681 31.700 -0.342 0.000 0.780 201 F N -0.425 119.665 119.950 0.234 0.000 2.727 201 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 201 F C 1.837 177.674 175.800 0.062 0.000 1.097 201 F CA -0.718 57.372 58.000 0.150 0.000 1.330 201 F CB 0.198 39.314 39.000 0.194 0.000 1.084 201 F HN -0.093 nan 8.300 nan 0.000 0.578 202 G N 0.484 109.445 108.800 0.268 0.000 2.634 202 G HA2 0.431 4.391 3.960 -0.000 0.000 0.255 202 G HA3 0.431 4.391 3.960 -0.000 0.000 0.255 202 G C 0.285 175.225 174.900 0.067 0.000 1.205 202 G CA 0.457 45.638 45.100 0.136 0.000 0.884 202 G HN 0.471 nan 8.290 nan 0.000 0.549 203 G N -1.614 107.212 108.800 0.044 0.000 2.660 203 G HA2 0.562 4.522 3.960 -0.000 0.000 0.247 203 G HA3 0.562 4.522 3.960 -0.000 0.000 0.247 203 G C 0.497 175.412 174.900 0.024 0.000 1.328 203 G CA 0.411 45.528 45.100 0.028 0.000 0.884 203 G HN 2.950 nan 8.290 nan 0.000 0.531 204 G N -2.447 106.375 108.800 0.037 0.000 2.699 204 G HA2 0.463 4.423 3.960 -0.000 0.000 0.686 204 G HA3 0.463 4.423 3.960 -0.000 0.000 0.686 204 G C 1.205 176.152 174.900 0.079 0.000 1.301 204 G CA 0.801 45.950 45.100 0.081 0.000 0.816 204 G HN 2.395 nan 8.290 nan 0.000 0.595 205 G N -0.296 108.557 108.800 0.088 0.000 2.603 205 G HA2 0.435 4.395 3.960 -0.000 0.000 0.214 205 G HA3 0.435 4.395 3.960 -0.000 0.000 0.214 205 G C 0.780 175.711 174.900 0.051 0.000 1.140 205 G CA 1.380 46.512 45.100 0.053 0.000 0.800 205 G HN 1.205 nan 8.290 nan 0.000 0.533 206 R N -0.574 119.977 120.500 0.085 0.000 2.836 206 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 206 R C -1.278 175.116 176.300 0.157 0.000 1.010 206 R CA -0.820 55.323 56.100 0.072 0.000 0.930 206 R CB 0.920 31.225 30.300 0.009 0.000 1.218 206 R HN -0.007 nan 8.270 nan 0.000 0.473 207 Q N 1.838 121.702 119.800 0.108 0.000 2.314 207 Q HA 0.222 4.562 4.340 -0.000 0.000 0.257 207 Q C -1.038 175.066 176.000 0.173 0.000 0.975 207 Q CA -0.132 55.738 55.803 0.112 0.000 0.933 207 Q CB 0.716 29.483 28.738 0.050 0.000 1.195 207 Q HN 0.776 nan 8.270 nan 0.000 0.426 208 H N -0.170 118.874 119.070 -0.043 0.000 3.068 208 H HA 0.452 5.008 4.556 -0.000 0.000 0.342 208 H C -3.017 172.230 175.328 -0.134 0.000 1.284 208 H CA -2.201 53.796 56.048 -0.086 0.000 1.181 208 H CB 0.955 30.675 29.762 -0.070 0.000 1.898 208 H HN 0.282 nan 8.280 nan 0.000 0.540 209 P HA 0.031 nan 4.420 nan 0.000 0.269 209 P C 0.852 177.871 177.300 -0.469 0.000 1.209 209 P CA 0.493 63.214 63.100 -0.633 0.000 0.776 209 P CB 1.360 32.481 31.700 -0.965 0.000 0.876 210 G N 3.435 112.070 108.800 -0.275 0.000 2.511 210 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 210 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 210 G C 0.615 175.462 174.900 -0.088 0.000 1.218 210 G CA 0.839 45.847 45.100 -0.153 0.000 0.788 210 G HN 0.531 nan 8.290 nan 0.000 0.560 211 K N -0.061 120.327 120.400 -0.021 0.000 2.209 211 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 211 K C -2.557 174.033 176.600 -0.016 0.000 1.062 211 K CA -1.588 54.703 56.287 0.007 0.000 1.003 211 K CB 0.473 33.005 32.500 0.053 0.000 1.495 211 K HN -0.017 nan 8.250 nan 0.000 0.641 212 P HA 0.125 nan 4.420 nan 0.000 0.275 212 P C -0.717 176.625 177.300 0.070 0.000 1.228 212 P CA -0.098 63.012 63.100 0.016 0.000 0.786 212 P CB 0.851 32.567 31.700 0.027 0.000 0.927 213 K N 0.171 120.604 120.400 0.056 0.000 2.366 213 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 213 K C 0.525 177.230 176.600 0.174 0.000 1.044 213 K CA 0.498 56.896 56.287 0.186 0.000 0.973 213 K CB 0.011 32.585 32.500 0.122 0.000 0.767 213 K HN 0.333 nan 8.250 nan 0.000 0.475 214 S N 1.744 117.504 115.700 0.101 0.000 2.422 214 S HA 0.174 4.644 4.470 -0.000 0.000 0.283 214 S C -0.303 174.339 174.600 0.069 0.000 1.163 214 S CA -0.514 57.732 58.200 0.076 0.000 1.054 214 S CB 0.238 63.468 63.200 0.050 0.000 0.967 214 S HN 0.109 nan 8.310 nan 0.000 0.499 215 I N 3.027 123.635 120.570 0.063 0.000 2.498 215 I HA 0.406 4.576 4.170 -0.000 0.000 0.301 215 I C 0.477 176.609 176.117 0.023 0.000 0.984 215 I CA -0.170 61.155 61.300 0.041 0.000 1.204 215 I CB 1.757 39.773 38.000 0.027 0.000 1.362 215 I HN 0.545 nan 8.210 nan 0.000 0.471 216 S N 5.495 121.204 115.700 0.015 0.000 2.573 216 S HA 0.154 4.624 4.470 -0.000 0.000 0.277 216 S C 1.349 175.951 174.600 0.003 0.000 1.346 216 S CA -0.053 58.152 58.200 0.009 0.000 1.034 216 S CB 0.578 63.781 63.200 0.005 0.000 0.879 216 S HN 0.692 nan 8.310 nan 0.000 0.528 217 R N 1.862 122.364 120.500 0.003 0.000 2.148 217 R HA 0.003 4.343 4.340 -0.000 0.000 0.227 217 R C 1.101 177.398 176.300 -0.005 0.000 1.103 217 R CA 0.953 57.054 56.100 0.000 0.000 0.983 217 R CB -0.678 29.623 30.300 0.002 0.000 0.874 217 R HN 0.672 nan 8.270 nan 0.000 0.451 218 N N 0.761 119.458 118.700 -0.005 0.000 2.515 218 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 218 N C 0.288 175.790 175.510 -0.013 0.000 1.109 218 N CA 0.253 53.298 53.050 -0.008 0.000 0.903 218 N CB 0.049 38.533 38.487 -0.006 0.000 0.969 218 N HN 0.080 nan 8.380 nan 0.000 0.450 219 A N 2.957 125.768 122.820 -0.015 0.000 2.540 219 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 219 A C -1.817 175.748 177.584 -0.031 0.000 1.061 219 A CA -0.680 51.343 52.037 -0.024 0.000 0.758 219 A CB -0.135 18.848 19.000 -0.027 0.000 0.991 219 A HN 0.061 nan 8.150 nan 0.000 0.502 220 P HA 0.284 nan 4.420 nan 0.000 0.276 220 P C -2.829 174.438 177.300 -0.054 0.000 1.252 220 P CA -1.648 61.427 63.100 -0.041 0.000 0.802 220 P CB 0.189 31.866 31.700 -0.039 0.000 1.035 221 P HA 0.071 nan 4.420 nan 0.000 0.267 221 P C 0.778 178.032 177.300 -0.077 0.000 1.205 221 P CA 0.868 63.929 63.100 -0.064 0.000 0.765 221 P CB 0.198 31.864 31.700 -0.056 0.000 0.828 222 G N 3.270 112.009 108.800 -0.101 0.000 2.316 222 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 222 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 222 G C 0.969 175.771 174.900 -0.163 0.000 0.999 222 G CA 0.225 45.253 45.100 -0.119 0.000 0.649 222 G HN 0.634 nan 8.290 nan 0.000 0.489 223 R N 0.551 120.963 120.500 -0.146 0.000 2.507 223 R HA 0.271 4.611 4.340 -0.000 0.000 0.230 223 R C 0.836 177.039 176.300 -0.161 0.000 0.897 223 R CA 0.396 56.396 56.100 -0.167 0.000 1.006 223 R CB 0.152 30.387 30.300 -0.109 0.000 1.341 223 R HN 0.128 nan 8.270 nan 0.000 0.604 224 K N 2.653 122.982 120.400 -0.117 0.000 2.237 224 K HA 0.120 4.440 4.320 -0.000 0.000 0.283 224 K C -0.738 175.797 176.600 -0.108 0.000 1.080 224 K CA -0.064 56.171 56.287 -0.087 0.000 0.965 224 K CB 0.332 32.799 32.500 -0.055 0.000 1.098 224 K HN 0.134 nan 8.250 nan 0.000 0.434 225 V N 0.055 119.887 119.914 -0.138 0.000 3.206 225 V HA 0.862 4.982 4.120 -0.000 0.000 0.305 225 V C 0.270 176.319 176.094 -0.074 0.000 1.257 225 V CA -0.063 62.146 62.300 -0.151 0.000 1.057 225 V CB 1.043 32.665 31.823 -0.335 0.000 1.075 225 V HN 0.870 nan 8.190 nan 0.000 0.443 226 G N 1.273 110.093 108.800 0.033 0.000 2.496 226 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.243 226 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.243 226 G C -0.747 174.242 174.900 0.147 0.000 1.176 226 G CA 0.327 45.571 45.100 0.240 0.000 0.940 226 G HN 1.214 nan 8.290 nan 0.000 0.573 227 D N 1.772 122.259 120.400 0.144 0.000 2.441 227 D HA 0.432 5.072 4.640 -0.000 0.000 0.221 227 D C 0.724 177.063 176.300 0.065 0.000 1.156 227 D CA -0.075 53.979 54.000 0.091 0.000 0.896 227 D CB 0.334 41.183 40.800 0.082 0.000 1.028 227 D HN 0.523 nan 8.370 nan 0.000 0.509 228 I N 1.473 122.072 120.570 0.048 0.000 2.664 228 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 228 I C 1.261 177.395 176.117 0.028 0.000 1.154 228 I CA -0.076 61.243 61.300 0.031 0.000 1.402 228 I CB 0.274 38.287 38.000 0.022 0.000 1.395 228 I HN 0.428 nan 8.210 nan 0.000 0.545 229 A N 4.620 127.455 122.820 0.025 0.000 2.665 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.301 229 A C 0.903 178.500 177.584 0.023 0.000 1.509 229 A CA 0.838 52.888 52.037 0.021 0.000 0.789 229 A CB -2.076 16.933 19.000 0.015 0.000 1.024 229 A HN 0.942 nan 8.150 nan 0.000 0.460 230 S N -0.940 114.778 115.700 0.029 0.000 2.525 230 S HA 0.305 4.775 4.470 -0.000 0.000 0.285 230 S C 0.851 175.464 174.600 0.022 0.000 1.283 230 S CA 0.313 58.530 58.200 0.028 0.000 1.072 230 S CB 0.943 64.164 63.200 0.034 0.000 0.867 230 S HN 0.523 nan 8.310 nan 0.000 0.492 231 K N 2.236 122.647 120.400 0.019 0.000 2.366 231 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 231 K C 0.802 177.411 176.600 0.016 0.000 1.044 231 K CA 0.623 56.920 56.287 0.016 0.000 0.973 231 K CB -0.129 32.379 32.500 0.013 0.000 0.767 231 K HN 0.893 nan 8.250 nan 0.000 0.475 232 R N -1.097 119.414 120.500 0.018 0.000 2.829 232 R HA 0.212 4.552 4.340 -0.000 0.000 0.283 232 R C -1.267 175.046 176.300 0.020 0.000 1.013 232 R CA -0.884 55.226 56.100 0.017 0.000 0.848 232 R CB 0.719 31.028 30.300 0.014 0.000 1.291 232 R HN -0.030 nan 8.270 nan 0.000 0.496 233 T N -2.158 112.407 114.554 0.020 0.000 2.778 233 T HA 0.830 5.180 4.350 -0.000 0.000 0.293 233 T C 0.584 175.295 174.700 0.018 0.000 1.144 233 T CA -0.283 61.830 62.100 0.022 0.000 1.010 233 T CB 1.338 70.221 68.868 0.024 0.000 1.325 233 T HN 1.733 nan 8.240 nan 0.000 0.515 234 G N 0.657 109.468 108.800 0.019 0.000 2.741 234 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.222 234 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.222 234 G C 0.168 175.077 174.900 0.015 0.000 1.364 234 G CA 0.195 45.304 45.100 0.016 0.000 0.866 234 G HN 0.937 nan 8.290 nan 0.000 0.555 235 R N -0.033 120.475 120.500 0.013 0.000 2.310 235 R HA 0.304 4.644 4.340 -0.000 0.000 0.199 235 R C 1.836 178.143 176.300 0.011 0.000 0.891 235 R CA 0.338 56.446 56.100 0.013 0.000 1.060 235 R CB 0.009 30.317 30.300 0.013 0.000 1.188 235 R HN 0.957 nan 8.270 nan 0.000 0.607 236 G N 0.857 109.663 108.800 0.010 0.000 2.750 236 G HA2 0.325 4.285 3.960 -0.000 0.000 0.250 236 G HA3 0.325 4.285 3.960 -0.000 0.000 0.250 236 G C 0.402 175.307 174.900 0.008 0.000 1.230 236 G CA 0.419 45.524 45.100 0.008 0.000 0.883 236 G HN 0.419 nan 8.290 nan 0.000 0.573 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925