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 1q86_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N -0.022 120.472 120.500 -0.009 0.000 2.758 2 R HA 0.598 4.938 4.340 -0.000 0.000 0.265 2 R C 0.024 176.316 176.300 -0.013 0.000 1.016 2 R CA -0.987 55.109 56.100 -0.006 0.000 1.040 2 R CB 1.064 31.367 30.300 0.005 0.000 1.152 2 R HN 0.347 nan 8.270 nan 0.000 0.503 3 R N 2.039 122.531 120.500 -0.014 0.000 2.570 3 R HA 0.064 4.404 4.340 -0.000 0.000 0.277 3 R C 0.699 176.993 176.300 -0.011 0.000 1.039 3 R CA 0.063 56.149 56.100 -0.024 0.000 1.065 3 R CB -0.257 30.026 30.300 -0.028 0.000 0.964 3 R HN 0.612 nan 8.270 nan 0.000 0.428 4 I N -0.991 119.567 120.570 -0.019 0.000 3.322 4 I HA -0.016 4.154 4.170 -0.000 0.000 0.296 4 I C 1.695 177.825 176.117 0.021 0.000 1.101 4 I CA -0.534 60.778 61.300 0.019 0.000 1.166 4 I CB 0.444 38.450 38.000 0.011 0.000 1.475 4 I HN 0.546 nan 8.210 nan 0.000 0.665 5 Q N 1.608 121.444 119.800 0.060 0.000 2.096 5 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 5 Q C 1.973 177.962 176.000 -0.019 0.000 0.982 5 Q CA 2.208 58.046 55.803 0.058 0.000 0.850 5 Q CB -0.525 28.275 28.738 0.104 0.000 0.901 5 Q HN 1.032 nan 8.270 nan 0.000 0.422 6 G N 0.110 108.901 108.800 -0.015 0.000 2.462 6 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 6 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 6 G C 1.150 175.974 174.900 -0.126 0.000 1.121 6 G CA 0.840 45.904 45.100 -0.060 0.000 0.758 6 G HN 0.434 nan 8.290 nan 0.000 0.559 7 Q N -0.697 119.036 119.800 -0.112 0.000 2.212 7 Q HA 0.056 4.396 4.340 -0.000 0.000 0.199 7 Q C 2.805 178.692 176.000 -0.187 0.000 0.950 7 Q CA 0.441 56.170 55.803 -0.124 0.000 0.863 7 Q CB 0.014 28.704 28.738 -0.081 0.000 0.944 7 Q HN 0.184 nan 8.270 nan 0.000 0.465 8 R N 0.676 121.042 120.500 -0.224 0.000 2.115 8 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 8 R C 1.977 177.837 176.300 -0.735 0.000 1.111 8 R CA 1.097 57.015 56.100 -0.303 0.000 0.976 8 R CB -0.183 30.048 30.300 -0.114 0.000 0.870 8 R HN 0.163 nan 8.270 nan 0.000 0.445 9 R N -0.887 119.018 120.500 -0.992 0.000 2.113 9 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 9 R C 2.269 178.267 176.300 -0.503 0.000 1.129 9 R CA 1.748 57.174 56.100 -1.123 0.000 0.915 9 R CB -1.119 28.853 30.300 -0.547 0.000 0.837 9 R HN 0.415 nan 8.270 nan 0.000 0.430 10 G N 1.323 109.951 108.800 -0.286 0.000 2.661 10 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.224 10 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.224 10 G C 1.285 176.111 174.900 -0.123 0.000 1.114 10 G CA 1.340 46.347 45.100 -0.155 0.000 0.751 10 G HN 0.377 nan 8.290 nan 0.000 0.609 11 R N 0.270 120.681 120.500 -0.149 0.000 2.249 11 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 11 R C 1.872 178.152 176.300 -0.032 0.000 1.121 11 R CA 0.479 56.532 56.100 -0.078 0.000 0.997 11 R CB -0.465 29.795 30.300 -0.066 0.000 0.867 11 R HN 0.507 nan 8.270 nan 0.000 0.465 12 G N 2.025 110.806 108.800 -0.033 0.000 2.295 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.287 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.287 12 G C 0.249 175.205 174.900 0.093 0.000 1.055 12 G CA 0.587 45.711 45.100 0.040 0.000 0.922 12 G HN 0.468 nan 8.290 nan 0.000 0.503 13 T N -2.837 111.822 114.554 0.176 0.000 2.824 13 T HA 0.672 5.022 4.350 -0.000 0.000 0.277 13 T C 1.642 176.435 174.700 0.155 0.000 0.975 13 T CA 0.620 62.819 62.100 0.166 0.000 0.966 13 T CB 1.613 70.600 68.868 0.199 0.000 1.054 13 T HN 0.770 nan 8.240 nan 0.000 0.533 14 S N 0.627 116.370 115.700 0.073 0.000 2.404 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.230 14 S C 2.117 176.710 174.600 -0.012 0.000 1.046 14 S CA 2.504 60.716 58.200 0.020 0.000 1.135 14 S CB -1.594 61.602 63.200 -0.008 0.000 1.056 14 S HN 0.860 nan 8.310 nan 0.000 0.426 15 T N 0.718 115.220 114.554 -0.087 0.000 2.755 15 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 15 T C 1.193 175.630 174.700 -0.438 0.000 1.041 15 T CA 2.010 63.927 62.100 -0.304 0.000 1.147 15 T CB -0.521 68.041 68.868 -0.509 0.000 0.847 15 T HN 0.546 nan 8.240 nan 0.000 0.478 16 F N -0.047 119.912 119.950 0.014 0.000 2.717 16 F HA 0.325 4.852 4.527 -0.000 0.000 0.295 16 F C 1.469 177.279 175.800 0.016 0.000 1.117 16 F CA -0.490 57.521 58.000 0.018 0.000 1.361 16 F CB 0.098 39.108 39.000 0.016 0.000 1.112 16 F HN -0.195 nan 8.300 nan 0.000 0.594 17 R N 0.861 121.449 120.500 0.146 0.000 2.679 17 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 17 R C 0.065 176.388 176.300 0.039 0.000 1.076 17 R CA -0.224 55.927 56.100 0.084 0.000 1.160 17 R CB 0.508 30.839 30.300 0.052 0.000 1.054 17 R HN 0.077 nan 8.270 nan 0.000 0.507 18 A N 2.788 125.619 122.820 0.018 0.000 2.316 18 A HA 0.316 4.636 4.320 -0.000 0.000 0.284 18 A C -1.937 175.543 177.584 -0.174 0.000 1.115 18 A CA -1.564 50.448 52.037 -0.042 0.000 0.812 18 A CB 0.291 19.309 19.000 0.030 0.000 1.064 18 A HN 0.546 nan 8.150 nan 0.000 0.489 19 P HA 0.040 nan 4.420 nan 0.000 0.237 19 P C 0.654 177.566 177.300 -0.647 0.000 1.701 19 P CA 0.206 63.129 63.100 -0.295 0.000 0.955 19 P CB -0.211 31.317 31.700 -0.287 0.000 1.937 20 S N 1.725 117.155 115.700 -0.450 0.000 2.378 20 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 20 S C 1.841 176.325 174.600 -0.193 0.000 1.052 20 S CA 1.948 59.916 58.200 -0.386 0.000 1.084 20 S CB -1.202 61.956 63.200 -0.070 0.000 0.950 20 S HN 0.635 nan 8.310 nan 0.000 0.440 21 H N 1.017 119.984 119.070 -0.171 0.000 2.492 21 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 21 H C 1.712 177.010 175.328 -0.049 0.000 1.095 21 H CA 1.353 57.354 56.048 -0.078 0.000 1.281 21 H CB -0.482 29.244 29.762 -0.060 0.000 1.374 21 H HN 0.350 nan 8.280 nan 0.000 0.545 22 R N -0.351 119.775 120.500 -0.623 0.000 2.317 22 R HA 0.153 4.493 4.340 -0.000 0.000 0.208 22 R C -0.046 176.255 176.300 0.002 0.000 0.914 22 R CA -0.213 55.673 56.100 -0.357 0.000 1.060 22 R CB 0.268 30.303 30.300 -0.441 0.000 1.015 22 R HN 0.342 nan 8.270 nan 0.000 0.498 23 Y N 0.464 120.697 120.300 -0.112 0.000 2.304 23 Y HA 0.022 4.572 4.550 -0.000 0.000 0.327 23 Y C 1.430 177.301 175.900 -0.048 0.000 1.209 23 Y CA -0.601 57.458 58.100 -0.069 0.000 1.299 23 Y CB 1.218 39.649 38.460 -0.048 0.000 1.249 23 Y HN -0.127 nan 8.280 nan 0.000 0.519 24 K N 2.049 122.502 120.400 0.089 0.000 2.017 24 K HA 0.236 4.556 4.320 -0.000 0.000 0.207 24 K C -0.098 176.514 176.600 0.020 0.000 1.035 24 K CA 0.716 57.022 56.287 0.031 0.000 0.947 24 K CB 0.155 32.649 32.500 -0.010 0.000 0.749 24 K HN 0.616 nan 8.250 nan 0.000 0.443 25 A N 1.067 123.878 122.820 -0.015 0.000 2.549 25 A HA 0.211 4.531 4.320 -0.000 0.000 0.297 25 A C -1.760 175.801 177.584 -0.038 0.000 1.061 25 A CA -0.718 51.311 52.037 -0.014 0.000 0.690 25 A CB 1.481 20.473 19.000 -0.013 0.000 1.287 25 A HN 0.191 nan 8.150 nan 0.000 0.402 26 D N 2.697 123.083 120.400 -0.024 0.000 2.422 26 D HA 0.267 4.907 4.640 -0.000 0.000 0.227 26 D C -0.351 175.915 176.300 -0.057 0.000 1.190 26 D CA -0.036 53.940 54.000 -0.040 0.000 0.905 26 D CB 0.066 40.853 40.800 -0.022 0.000 1.034 26 D HN 0.472 nan 8.370 nan 0.000 0.507 27 L N 3.587 124.763 121.223 -0.078 0.000 2.654 27 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 27 L C 0.767 177.563 176.870 -0.123 0.000 1.169 27 L CA 0.674 55.462 54.840 -0.086 0.000 0.947 27 L CB 0.040 42.041 42.059 -0.096 0.000 1.232 27 L HN 0.266 nan 8.230 nan 0.000 0.486 28 E N 1.625 121.758 120.200 -0.111 0.000 2.343 28 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 28 E C -1.064 175.484 176.600 -0.087 0.000 0.910 28 E CA -1.001 55.307 56.400 -0.153 0.000 0.757 28 E CB 1.721 31.362 29.700 -0.099 0.000 1.218 28 E HN 0.426 nan 8.360 nan 0.000 0.435 29 H N 1.752 120.801 119.070 -0.035 0.000 2.948 29 H HA 0.079 4.635 4.556 -0.000 0.000 0.351 29 H C 0.456 175.745 175.328 -0.066 0.000 1.079 29 H CA 0.589 56.617 56.048 -0.034 0.000 1.407 29 H CB 0.455 30.200 29.762 -0.029 0.000 1.373 29 H HN 0.242 nan 8.280 nan 0.000 0.605 30 R N 1.758 122.280 120.500 0.037 0.000 2.707 30 R HA 0.124 4.464 4.340 -0.000 0.000 0.270 30 R C 0.141 176.399 176.300 -0.071 0.000 1.083 30 R CA -0.197 55.839 56.100 -0.107 0.000 1.182 30 R CB 0.626 30.736 30.300 -0.317 0.000 1.084 30 R HN 0.508 nan 8.270 nan 0.000 0.528 31 K N 1.232 121.577 120.400 -0.093 0.000 2.240 31 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 31 K C -1.005 175.549 176.600 -0.076 0.000 1.018 31 K CA -0.449 55.800 56.287 -0.063 0.000 0.874 31 K CB 1.804 34.273 32.500 -0.051 0.000 1.098 31 K HN 0.170 nan 8.250 nan 0.000 0.458 32 V N 3.721 123.601 119.914 -0.057 0.000 2.417 32 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 32 V C 0.651 176.726 176.094 -0.031 0.000 1.024 32 V CA -0.626 61.645 62.300 -0.049 0.000 0.861 32 V CB 1.423 33.221 31.823 -0.041 0.000 0.985 32 V HN 0.757 nan 8.190 nan 0.000 0.436 33 E N 2.214 122.398 120.200 -0.027 0.000 2.049 33 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 33 E C 0.660 177.251 176.600 -0.014 0.000 1.007 33 E CA 1.703 58.092 56.400 -0.018 0.000 0.809 33 E CB 0.096 29.787 29.700 -0.014 0.000 0.749 33 E HN 0.795 nan 8.360 nan 0.000 0.450 34 D N -4.982 115.411 120.400 -0.012 0.000 3.056 34 D HA 0.153 4.793 4.640 -0.000 0.000 0.303 34 D C 0.414 176.712 176.300 -0.004 0.000 1.195 34 D CA 0.514 54.509 54.000 -0.008 0.000 0.721 34 D CB 0.070 40.866 40.800 -0.005 0.000 1.276 34 D HN 0.278 nan 8.370 nan 0.000 0.452 35 G N 1.183 109.982 108.800 -0.001 0.000 2.383 35 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 35 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 35 G C 0.659 175.562 174.900 0.005 0.000 1.089 35 G CA 1.454 46.556 45.100 0.002 0.000 0.640 35 G HN 1.512 nan 8.290 nan 0.000 0.510 36 D N -2.009 118.394 120.400 0.004 0.000 2.202 36 D HA -0.293 4.347 4.640 -0.000 0.000 0.165 36 D C 2.203 178.515 176.300 0.022 0.000 1.170 36 D CA 3.215 57.220 54.000 0.009 0.000 1.110 36 D CB -1.725 39.079 40.800 0.008 0.000 1.160 36 D HN 1.942 nan 8.370 nan 0.000 0.496 37 V N -0.787 119.139 119.914 0.020 0.000 2.481 37 V HA -0.211 3.909 4.120 -0.000 0.000 0.263 37 V C 1.611 177.735 176.094 0.050 0.000 1.108 37 V CA 1.530 63.848 62.300 0.029 0.000 1.113 37 V CB -1.039 30.798 31.823 0.023 0.000 0.684 37 V HN 0.460 nan 8.190 nan 0.000 0.467 38 I N 2.171 122.776 120.570 0.058 0.000 2.742 38 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 38 I C 0.536 176.761 176.117 0.179 0.000 1.186 38 I CA 1.274 62.641 61.300 0.112 0.000 1.417 38 I CB -0.656 37.383 38.000 0.065 0.000 1.377 38 I HN 0.615 nan 8.210 nan 0.000 0.556 39 A N 5.078 128.030 122.820 0.221 0.000 2.569 39 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 39 A C -0.210 177.404 177.584 0.050 0.000 1.136 39 A CA -0.042 52.079 52.037 0.140 0.000 0.710 39 A CB 2.038 21.066 19.000 0.046 0.000 1.303 39 A HN 0.799 nan 8.150 nan 0.000 0.413 40 G N -1.154 107.492 108.800 -0.257 0.000 2.608 40 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 40 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 40 G C -1.317 173.362 174.900 -0.369 0.000 1.425 40 G CA -0.205 44.577 45.100 -0.530 0.000 0.787 40 G HN 0.869 nan 8.290 nan 0.000 0.484 41 T N 0.457 114.825 114.554 -0.311 0.000 2.824 41 T HA 0.467 4.816 4.350 -0.000 0.000 0.282 41 T C 0.070 174.665 174.700 -0.175 0.000 0.993 41 T CA -0.330 61.656 62.100 -0.190 0.000 0.967 41 T CB 1.749 70.548 68.868 -0.115 0.000 0.960 41 T HN 0.495 nan 8.240 nan 0.000 0.441 42 V N 4.483 124.319 119.914 -0.131 0.000 2.458 42 V HA 0.009 4.129 4.120 -0.000 0.000 0.287 42 V C 1.306 177.361 176.094 -0.066 0.000 1.009 42 V CA 0.356 62.600 62.300 -0.093 0.000 1.091 42 V CB 0.428 32.213 31.823 -0.064 0.000 0.960 42 V HN 0.849 nan 8.190 nan 0.000 0.476 43 V N 3.204 123.083 119.914 -0.057 0.000 2.992 43 V HA 0.163 4.283 4.120 -0.000 0.000 0.250 43 V C 0.504 176.584 176.094 -0.022 0.000 1.090 43 V CA 1.232 63.510 62.300 -0.037 0.000 1.101 43 V CB 0.138 31.943 31.823 -0.030 0.000 0.743 43 V HN 1.022 nan 8.190 nan 0.000 0.468 44 D N -2.000 118.389 120.400 -0.019 0.000 2.710 44 D HA 0.332 4.972 4.640 -0.000 0.000 0.276 44 D C -1.883 174.414 176.300 -0.006 0.000 1.267 44 D CA -0.426 53.568 54.000 -0.009 0.000 0.772 44 D CB 1.649 42.447 40.800 -0.003 0.000 1.299 44 D HN -0.179 nan 8.370 nan 0.000 0.421 45 I N 2.178 122.748 120.570 0.000 0.000 2.411 45 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 45 I C 0.052 176.179 176.117 0.017 0.000 1.012 45 I CA -0.426 60.877 61.300 0.005 0.000 1.119 45 I CB 1.074 39.076 38.000 0.005 0.000 1.261 45 I HN 0.342 nan 8.210 nan 0.000 0.448 46 E N 3.431 123.643 120.200 0.020 0.000 2.264 46 E HA 0.394 4.744 4.350 -0.000 0.000 0.260 46 E C -0.976 175.660 176.600 0.060 0.000 0.961 46 E CA -0.934 55.490 56.400 0.039 0.000 0.834 46 E CB 2.038 31.754 29.700 0.026 0.000 1.230 46 E HN 0.466 nan 8.360 nan 0.000 0.412 47 H N 0.570 119.629 119.070 -0.017 0.000 2.548 47 H HA 0.137 4.693 4.556 -0.000 0.000 0.331 47 H C -1.153 174.157 175.328 -0.030 0.000 1.093 47 H CA -0.325 55.710 56.048 -0.022 0.000 1.367 47 H CB 0.898 30.649 29.762 -0.018 0.000 1.455 47 H HN 0.241 nan 8.280 nan 0.000 0.519 48 D N 5.730 125.771 120.400 -0.598 0.000 2.443 48 D HA 0.192 4.832 4.640 -0.000 0.000 0.221 48 D C -1.837 174.058 176.300 -0.675 0.000 1.097 48 D CA -2.615 51.093 54.000 -0.486 0.000 0.865 48 D CB 1.501 42.117 40.800 -0.305 0.000 1.034 48 D HN 0.423 nan 8.370 nan 0.000 0.511 49 P HA -0.138 nan 4.420 nan 0.000 0.217 49 P C 0.849 178.013 177.300 -0.228 0.000 1.148 49 P CA 1.124 64.105 63.100 -0.198 0.000 0.828 49 P CB 0.303 32.034 31.700 0.051 0.000 0.783 50 A N -0.648 121.841 122.820 -0.551 0.000 2.067 50 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 50 A C 1.922 179.295 177.584 -0.351 0.000 1.156 50 A CA 0.994 52.573 52.037 -0.764 0.000 0.683 50 A CB -0.458 17.778 19.000 -1.273 0.000 0.808 50 A HN 0.148 nan 8.150 nan 0.000 0.455 51 R N -1.700 118.629 120.500 -0.284 0.000 2.531 51 R HA 0.265 4.605 4.340 -0.000 0.000 0.316 51 R C 0.169 176.401 176.300 -0.113 0.000 0.955 51 R CA 0.520 56.518 56.100 -0.170 0.000 1.120 51 R CB 0.364 30.569 30.300 -0.158 0.000 1.361 51 R HN 0.223 nan 8.270 nan 0.000 0.534 52 S N 0.376 115.994 115.700 -0.136 0.000 3.581 52 S HA -0.204 4.266 4.470 -0.000 0.000 0.354 52 S C -0.211 174.397 174.600 0.014 0.000 1.059 52 S CA 0.821 59.029 58.200 0.013 0.000 1.060 52 S CB -1.016 62.225 63.200 0.069 0.000 0.908 52 S HN 0.650 nan 8.310 nan 0.000 0.475 53 A N 0.707 123.480 122.820 -0.078 0.000 2.556 53 A HA 0.869 5.189 4.320 -0.000 0.000 0.294 53 A C -2.907 174.651 177.584 -0.043 0.000 1.091 53 A CA -1.730 50.290 52.037 -0.028 0.000 0.704 53 A CB 1.400 20.376 19.000 -0.041 0.000 1.300 53 A HN 0.123 nan 8.150 nan 0.000 0.406 54 P HA 0.389 nan 4.420 nan 0.000 0.275 54 P C -0.832 176.455 177.300 -0.023 0.000 1.228 54 P CA 0.008 63.112 63.100 0.007 0.000 0.786 54 P CB 1.429 33.142 31.700 0.021 0.000 0.927 55 V N 2.159 122.059 119.914 -0.022 0.000 2.709 55 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 55 V C -0.322 175.767 176.094 -0.008 0.000 1.062 55 V CA -0.898 61.386 62.300 -0.026 0.000 0.901 55 V CB 2.029 33.822 31.823 -0.051 0.000 1.003 55 V HN 0.760 nan 8.190 nan 0.000 0.425 56 A N 4.619 127.438 122.820 -0.002 0.000 2.289 56 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 56 A C 0.261 177.848 177.584 0.005 0.000 1.208 56 A CA 0.088 52.125 52.037 -0.001 0.000 0.845 56 A CB 0.853 19.851 19.000 -0.003 0.000 1.125 56 A HN 1.465 nan 8.150 nan 0.000 0.517 57 A N 2.732 125.552 122.820 -0.000 0.000 2.320 57 A HA 0.584 4.904 4.320 -0.000 0.000 0.287 57 A C -0.260 177.314 177.584 -0.017 0.000 1.181 57 A CA -0.250 51.791 52.037 0.007 0.000 0.831 57 A CB 0.191 19.194 19.000 0.006 0.000 1.102 57 A HN 0.970 nan 8.150 nan 0.000 0.513 58 V N 2.918 122.826 119.914 -0.010 0.000 2.680 58 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 58 V C -0.088 175.939 176.094 -0.113 0.000 1.052 58 V CA -0.631 61.595 62.300 -0.123 0.000 0.908 58 V CB 1.946 33.620 31.823 -0.249 0.000 1.001 58 V HN 0.962 nan 8.190 nan 0.000 0.431 59 E N 3.009 123.092 120.200 -0.196 0.000 2.113 59 E HA 0.459 4.809 4.350 -0.000 0.000 0.273 59 E C -1.406 175.070 176.600 -0.206 0.000 0.924 59 E CA -0.318 56.028 56.400 -0.091 0.000 0.764 59 E CB 1.475 31.146 29.700 -0.048 0.000 1.104 59 E HN 0.470 nan 8.360 nan 0.000 0.406 60 F N 1.202 121.155 119.950 0.004 0.000 2.378 60 F HA 0.140 4.667 4.527 -0.000 0.000 0.325 60 F C 1.848 177.650 175.800 0.003 0.000 1.097 60 F CA -0.292 57.710 58.000 0.003 0.000 1.079 60 F CB 0.769 39.772 39.000 0.004 0.000 1.240 60 F HN 0.519 nan 8.300 nan 0.000 0.519 61 E N 0.336 120.648 120.200 0.186 0.000 2.097 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 61 E C 0.726 177.383 176.600 0.095 0.000 1.000 61 E CA 1.608 58.069 56.400 0.103 0.000 0.804 61 E CB -0.234 29.518 29.700 0.088 0.000 0.740 61 E HN 0.568 nan 8.360 nan 0.000 0.454 62 D N -0.577 119.891 120.400 0.114 0.000 2.663 62 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 62 D C 1.099 177.441 176.300 0.069 0.000 1.218 62 D CA 0.624 54.666 54.000 0.070 0.000 0.846 62 D CB 0.111 40.937 40.800 0.043 0.000 1.014 62 D HN 0.302 nan 8.370 nan 0.000 0.476 63 G N 0.707 109.556 108.800 0.081 0.000 2.353 63 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.258 63 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.258 63 G C 0.099 175.052 174.900 0.089 0.000 1.013 63 G CA 0.225 45.367 45.100 0.070 0.000 0.622 63 G HN 0.487 nan 8.290 nan 0.000 0.535 64 D N 1.008 121.475 120.400 0.113 0.000 2.412 64 D HA 0.313 4.953 4.640 -0.000 0.000 0.257 64 D C 0.763 177.191 176.300 0.213 0.000 1.217 64 D CA 0.400 54.470 54.000 0.118 0.000 0.897 64 D CB 0.826 41.648 40.800 0.037 0.000 1.132 64 D HN 0.361 nan 8.370 nan 0.000 0.493 65 R N 3.059 123.643 120.500 0.140 0.000 2.265 65 R HA 0.380 4.720 4.340 -0.000 0.000 0.328 65 R C -0.856 175.521 176.300 0.128 0.000 0.969 65 R CA -0.421 55.761 56.100 0.137 0.000 0.832 65 R CB 0.547 30.892 30.300 0.075 0.000 1.139 65 R HN 0.351 nan 8.270 nan 0.000 0.457 66 R N 3.692 124.298 120.500 0.177 0.000 2.668 66 R HA 0.427 4.767 4.340 -0.000 0.000 0.272 66 R C -0.777 175.598 176.300 0.125 0.000 1.019 66 R CA -0.928 55.254 56.100 0.136 0.000 0.894 66 R CB 1.788 32.168 30.300 0.134 0.000 1.228 66 R HN 0.373 nan 8.270 nan 0.000 0.460 67 L N 2.429 123.694 121.223 0.071 0.000 2.436 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 67 L C -0.022 176.883 176.870 0.058 0.000 1.168 67 L CA -0.226 54.642 54.840 0.048 0.000 0.815 67 L CB 0.670 42.737 42.059 0.014 0.000 1.109 67 L HN 0.472 nan 8.230 nan 0.000 0.462 68 I N 1.890 122.488 120.570 0.047 0.000 2.865 68 I HA 0.173 4.343 4.170 -0.000 0.000 0.302 68 I C -0.836 175.293 176.117 0.021 0.000 1.140 68 I CA -0.943 60.391 61.300 0.056 0.000 1.021 68 I CB 2.532 40.597 38.000 0.108 0.000 1.233 68 I HN 0.291 nan 8.210 nan 0.000 0.427 69 L N 6.110 127.340 121.223 0.012 0.000 2.623 69 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 69 L C 0.192 177.073 176.870 0.018 0.000 1.150 69 L CA 0.071 54.907 54.840 -0.007 0.000 0.965 69 L CB -0.467 41.577 42.059 -0.026 0.000 1.303 69 L HN 0.575 nan 8.230 nan 0.000 0.467 70 A N 8.144 130.968 122.820 0.007 0.000 2.354 70 A HA 0.630 4.950 4.320 -0.000 0.000 0.281 70 A C -2.249 175.342 177.584 0.012 0.000 1.174 70 A CA -1.049 50.995 52.037 0.012 0.000 0.828 70 A CB -0.305 18.697 19.000 0.004 0.000 1.099 70 A HN 0.652 nan 8.150 nan 0.000 0.516 71 P HA 0.219 nan 4.420 nan 0.000 0.276 71 P C -0.086 177.221 177.300 0.011 0.000 1.261 71 P CA -0.650 62.461 63.100 0.018 0.000 0.800 71 P CB 0.534 32.249 31.700 0.025 0.000 1.066 72 E N 0.176 120.381 120.200 0.009 0.000 2.415 72 E HA 0.248 4.598 4.350 -0.000 0.000 0.262 72 E C 0.804 177.406 176.600 0.004 0.000 1.038 72 E CA 0.626 57.029 56.400 0.005 0.000 0.921 72 E CB -0.462 29.241 29.700 0.005 0.000 0.950 72 E HN 0.716 nan 8.360 nan 0.000 0.438 73 G N 2.231 111.032 108.800 0.002 0.000 2.176 73 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 73 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 73 G C 0.015 174.913 174.900 -0.002 0.000 0.979 73 G CA 0.127 45.227 45.100 -0.000 0.000 0.641 73 G HN 0.491 nan 8.290 nan 0.000 0.530 74 V N 1.050 120.963 119.914 -0.002 0.000 2.498 74 V HA 0.692 4.812 4.120 -0.000 0.000 0.279 74 V C 1.028 177.116 176.094 -0.010 0.000 1.048 74 V CA 0.497 62.793 62.300 -0.007 0.000 0.967 74 V CB 1.325 33.145 31.823 -0.005 0.000 0.988 74 V HN 0.815 nan 8.190 nan 0.000 0.473 75 G N 2.952 111.743 108.800 -0.014 0.000 2.569 75 G HA2 0.598 4.558 3.960 -0.000 0.000 0.300 75 G HA3 0.598 4.558 3.960 -0.000 0.000 0.300 75 G C -0.803 174.084 174.900 -0.021 0.000 1.269 75 G CA -0.769 44.322 45.100 -0.015 0.000 0.959 75 G HN 0.550 nan 8.290 nan 0.000 0.478 76 V N 0.841 120.744 119.914 -0.020 0.000 2.694 76 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 76 V C 1.758 177.836 176.094 -0.027 0.000 1.054 76 V CA 1.801 64.087 62.300 -0.024 0.000 1.161 76 V CB 0.368 32.179 31.823 -0.019 0.000 0.916 76 V HN 2.016 nan 8.190 nan 0.000 0.490 77 G N 3.596 112.374 108.800 -0.036 0.000 2.383 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.229 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.229 77 G C -0.030 174.845 174.900 -0.042 0.000 1.089 77 G CA 0.118 45.196 45.100 -0.036 0.000 0.640 77 G HN 0.760 nan 8.290 nan 0.000 0.510 78 D N 1.519 121.896 120.400 -0.039 0.000 2.563 78 D HA 0.392 5.032 4.640 -0.000 0.000 0.229 78 D C 0.509 176.775 176.300 -0.057 0.000 1.159 78 D CA 0.920 54.897 54.000 -0.040 0.000 0.869 78 D CB 0.515 41.295 40.800 -0.034 0.000 1.203 78 D HN 0.544 nan 8.370 nan 0.000 0.478 79 E N 1.684 121.853 120.200 -0.052 0.000 2.145 79 E HA 0.346 4.696 4.350 -0.000 0.000 0.270 79 E C -0.957 175.609 176.600 -0.058 0.000 0.906 79 E CA -0.602 55.758 56.400 -0.067 0.000 0.761 79 E CB 0.589 30.260 29.700 -0.050 0.000 1.116 79 E HN 0.335 nan 8.360 nan 0.000 0.408 80 L N 2.989 124.162 121.223 -0.083 0.000 2.358 80 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 80 L C -0.007 176.854 176.870 -0.016 0.000 1.032 80 L CA -0.817 53.995 54.840 -0.046 0.000 0.805 80 L CB 1.586 43.616 42.059 -0.049 0.000 1.253 80 L HN 0.530 nan 8.230 nan 0.000 0.452 81 Q N 0.794 120.612 119.800 0.030 0.000 2.379 81 Q HA 0.671 5.011 4.340 -0.000 0.000 0.278 81 Q C -1.655 174.391 176.000 0.076 0.000 1.068 81 Q CA -0.791 55.050 55.803 0.063 0.000 0.816 81 Q CB 3.404 32.162 28.738 0.034 0.000 1.387 81 Q HN 0.301 nan 8.270 nan 0.000 0.413 82 V N 0.704 120.676 119.914 0.097 0.000 2.569 82 V HA 0.936 5.056 4.120 -0.000 0.000 0.301 82 V C -0.033 176.071 176.094 0.016 0.000 1.044 82 V CA -0.293 62.034 62.300 0.046 0.000 0.874 82 V CB 1.466 33.325 31.823 0.061 0.000 1.002 82 V HN 0.979 nan 8.190 nan 0.000 0.424 83 G N 2.431 111.225 108.800 -0.011 0.000 2.336 83 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 83 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 83 G C 0.027 174.920 174.900 -0.010 0.000 1.375 83 G CA -0.005 45.089 45.100 -0.011 0.000 0.885 83 G HN 0.560 nan 8.290 nan 0.000 0.599 84 V N 0.032 119.942 119.914 -0.006 0.000 2.469 84 V HA -0.045 4.075 4.120 -0.000 0.000 0.251 84 V C 1.474 177.570 176.094 0.004 0.000 1.064 84 V CA 2.350 64.650 62.300 -0.001 0.000 1.066 84 V CB -0.330 31.494 31.823 0.002 0.000 0.667 84 V HN 0.676 nan 8.190 nan 0.000 0.461 85 D N 0.243 120.646 120.400 0.004 0.000 2.463 85 D HA 0.368 5.008 4.640 -0.000 0.000 0.224 85 D C 0.732 177.036 176.300 0.007 0.000 1.174 85 D CA 0.354 54.358 54.000 0.006 0.000 0.829 85 D CB 0.509 41.313 40.800 0.006 0.000 0.993 85 D HN 0.453 nan 8.370 nan 0.000 0.497 86 A N 1.039 123.864 122.820 0.007 0.000 2.483 86 A HA 0.051 4.371 4.320 -0.000 0.000 0.238 86 A C 0.771 178.359 177.584 0.007 0.000 1.070 86 A CA -0.102 51.940 52.037 0.009 0.000 0.770 86 A CB 0.762 19.767 19.000 0.008 0.000 1.008 86 A HN 0.159 nan 8.150 nan 0.000 0.497 87 E N 0.405 120.609 120.200 0.007 0.000 2.455 87 E HA 0.116 4.466 4.350 -0.000 0.000 0.259 87 E C -0.581 176.022 176.600 0.005 0.000 1.245 87 E CA 0.051 56.454 56.400 0.004 0.000 1.013 87 E CB 0.220 29.922 29.700 0.003 0.000 0.978 87 E HN 0.542 nan 8.360 nan 0.000 0.479 88 I N 2.395 122.967 120.570 0.004 0.000 2.448 88 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 88 I C -0.315 175.805 176.117 0.006 0.000 1.135 88 I CA -0.208 61.096 61.300 0.006 0.000 1.207 88 I CB 0.296 38.299 38.000 0.006 0.000 1.548 88 I HN 0.296 nan 8.210 nan 0.000 0.543 89 A N 5.078 127.901 122.820 0.006 0.000 2.469 89 A HA 0.856 5.176 4.320 -0.000 0.000 0.299 89 A C -2.774 174.815 177.584 0.008 0.000 1.098 89 A CA -1.787 50.254 52.037 0.005 0.000 0.737 89 A CB 1.216 20.217 19.000 0.002 0.000 1.312 89 A HN 0.139 nan 8.150 nan 0.000 0.414 90 P HA 0.307 nan 4.420 nan 0.000 0.266 90 P C 1.019 178.326 177.300 0.011 0.000 1.195 90 P CA 2.132 65.239 63.100 0.012 0.000 0.768 90 P CB 0.677 32.383 31.700 0.009 0.000 0.838 91 G N 1.543 110.354 108.800 0.019 0.000 2.234 91 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 91 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 91 G C 0.284 175.201 174.900 0.028 0.000 0.997 91 G CA -0.340 44.773 45.100 0.022 0.000 0.623 91 G HN 0.544 nan 8.290 nan 0.000 0.514 92 N N 0.783 119.495 118.700 0.020 0.000 2.509 92 N HA 0.634 5.374 4.740 -0.000 0.000 0.287 92 N C -0.373 175.139 175.510 0.003 0.000 1.121 92 N CA 0.347 53.408 53.050 0.017 0.000 0.977 92 N CB 1.310 39.803 38.487 0.011 0.000 1.167 92 N HN 0.128 nan 8.380 nan 0.000 0.476 93 T N 2.273 116.815 114.554 -0.021 0.000 2.792 93 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 93 T C -0.669 173.969 174.700 -0.104 0.000 0.990 93 T CA -0.644 61.392 62.100 -0.105 0.000 0.960 93 T CB 0.077 68.805 68.868 -0.232 0.000 0.939 93 T HN 0.412 nan 8.240 nan 0.000 0.439 94 L N 1.020 122.185 121.223 -0.097 0.000 2.556 94 L HA 0.700 5.040 4.340 -0.000 0.000 0.257 94 L C -3.001 173.842 176.870 -0.045 0.000 0.955 94 L CA -2.758 52.045 54.840 -0.061 0.000 0.850 94 L CB 1.780 43.826 42.059 -0.021 0.000 1.398 94 L HN 0.253 nan 8.230 nan 0.000 0.412 95 P HA -0.028 nan 4.420 nan 0.000 0.263 95 P C 1.023 178.327 177.300 0.006 0.000 1.168 95 P CA 0.147 63.239 63.100 -0.013 0.000 0.759 95 P CB 0.980 32.678 31.700 -0.004 0.000 0.782 96 L N 2.457 123.678 121.223 -0.004 0.000 2.137 96 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 96 L C 2.598 179.464 176.870 -0.007 0.000 1.085 96 L CA 2.128 56.958 54.840 -0.018 0.000 0.760 96 L CB -0.905 41.116 42.059 -0.063 0.000 0.893 96 L HN 0.446 nan 8.230 nan 0.000 0.434 97 A N -0.070 122.756 122.820 0.010 0.000 1.851 97 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 97 A C 2.079 179.844 177.584 0.302 0.000 1.195 97 A CA 1.704 53.827 52.037 0.143 0.000 0.622 97 A CB -0.467 18.583 19.000 0.083 0.000 0.831 97 A HN 0.404 nan 8.150 nan 0.000 0.444 98 E N 0.086 120.366 120.200 0.133 0.000 2.396 98 E HA -0.079 4.271 4.350 -0.000 0.000 0.200 98 E C 0.374 177.027 176.600 0.088 0.000 1.023 98 E CA 0.291 56.743 56.400 0.087 0.000 0.857 98 E CB -0.414 29.311 29.700 0.042 0.000 0.775 98 E HN 0.495 nan 8.360 nan 0.000 0.525 99 I N 3.506 124.157 120.570 0.135 0.000 2.519 99 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 99 I C -2.056 174.144 176.117 0.139 0.000 1.047 99 I CA -2.601 58.767 61.300 0.113 0.000 1.381 99 I CB 0.396 38.456 38.000 0.101 0.000 1.417 99 I HN -0.223 nan 8.210 nan 0.000 0.540 100 P HA 0.185 nan 4.420 nan 0.000 0.280 100 P C -0.520 176.812 177.300 0.054 0.000 1.244 100 P CA -0.447 62.654 63.100 0.001 0.000 0.784 100 P CB 0.731 32.423 31.700 -0.014 0.000 0.913 101 E N 1.206 121.431 120.200 0.042 0.000 2.437 101 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 101 E C 1.186 177.813 176.600 0.045 0.000 1.030 101 E CA 0.594 57.048 56.400 0.091 0.000 0.934 101 E CB -0.205 29.548 29.700 0.089 0.000 0.943 101 E HN 0.799 nan 8.360 nan 0.000 0.444 102 G N 0.979 109.806 108.800 0.046 0.000 2.175 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 102 G C 0.104 175.020 174.900 0.026 0.000 0.982 102 G CA 0.065 45.182 45.100 0.028 0.000 0.641 102 G HN 0.376 nan 8.290 nan 0.000 0.527 103 V N 1.743 121.677 119.914 0.034 0.000 2.427 103 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 103 V C -1.816 174.297 176.094 0.032 0.000 1.034 103 V CA -1.741 60.577 62.300 0.030 0.000 0.893 103 V CB 1.760 33.603 31.823 0.033 0.000 0.982 103 V HN 0.067 nan 8.190 nan 0.000 0.452 104 P HA 0.288 nan 4.420 nan 0.000 0.271 104 P C -0.858 176.462 177.300 0.033 0.000 1.220 104 P CA 0.224 63.340 63.100 0.027 0.000 0.768 104 P CB 0.788 32.502 31.700 0.022 0.000 0.848 105 V N 3.380 123.317 119.914 0.039 0.000 3.078 105 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 105 V C 0.103 176.233 176.094 0.059 0.000 1.138 105 V CA -0.432 61.898 62.300 0.050 0.000 1.007 105 V CB 2.263 34.119 31.823 0.054 0.000 1.045 105 V HN 0.827 nan 8.190 nan 0.000 0.432 106 C N 0.868 120.211 119.300 0.072 0.000 3.154 106 C HA 0.808 5.268 4.460 -0.000 0.000 0.312 106 C C 0.216 175.268 174.990 0.103 0.000 1.349 106 C CA -1.005 58.059 59.018 0.077 0.000 1.518 106 C CB 1.146 28.920 27.740 0.056 0.000 1.934 106 C HN 1.077 nan 8.230 nan 0.000 0.462 107 N N -0.129 118.619 118.700 0.081 0.000 2.667 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.263 107 N C -0.594 174.993 175.510 0.128 0.000 1.038 107 N CA 0.699 53.779 53.050 0.049 0.000 0.749 107 N CB -0.903 37.597 38.487 0.022 0.000 0.892 107 N HN 0.798 nan 8.380 nan 0.000 0.546 108 V N 1.341 121.335 119.914 0.134 0.000 2.546 108 V HA 0.173 4.293 4.120 -0.000 0.000 0.284 108 V C 1.000 177.144 176.094 0.083 0.000 1.050 108 V CA -0.474 61.931 62.300 0.176 0.000 0.981 108 V CB 1.356 33.337 31.823 0.265 0.000 0.990 108 V HN 0.285 nan 8.190 nan 0.000 0.474 109 E N 2.288 122.545 120.200 0.095 0.000 2.354 109 E HA 0.146 4.496 4.350 -0.000 0.000 0.269 109 E C 0.769 177.390 176.600 0.034 0.000 1.036 109 E CA -0.096 56.306 56.400 0.003 0.000 0.876 109 E CB 1.254 30.991 29.700 0.061 0.000 1.009 109 E HN 0.666 nan 8.360 nan 0.000 0.416 110 S N 1.960 117.606 115.700 -0.090 0.000 2.357 110 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 110 S C 0.776 175.439 174.600 0.105 0.000 1.031 110 S CA 1.010 59.280 58.200 0.117 0.000 0.982 110 S CB 0.193 63.384 63.200 -0.014 0.000 0.853 110 S HN 0.569 nan 8.310 nan 0.000 0.458 111 S N 1.762 117.481 115.700 0.032 0.000 2.526 111 S HA 0.599 5.069 4.470 -0.000 0.000 0.293 111 S C -3.167 171.445 174.600 0.020 0.000 1.092 111 S CA -1.693 56.526 58.200 0.031 0.000 0.980 111 S CB 1.897 65.109 63.200 0.020 0.000 1.048 111 S HN 0.178 nan 8.310 nan 0.000 0.483 112 P HA 0.135 nan 4.420 nan 0.000 0.259 112 P C 1.072 178.380 177.300 0.014 0.000 1.163 112 P CA 1.708 64.819 63.100 0.019 0.000 0.760 112 P CB -0.051 31.657 31.700 0.012 0.000 0.762 113 G N 3.896 112.709 108.800 0.023 0.000 2.176 113 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 113 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 113 G C 0.544 175.449 174.900 0.008 0.000 0.979 113 G CA 0.448 45.558 45.100 0.018 0.000 0.641 113 G HN 0.590 nan 8.290 nan 0.000 0.530 114 D N 0.006 120.404 120.400 -0.003 0.000 2.378 114 D HA 0.367 5.007 4.640 -0.000 0.000 0.227 114 D C 1.879 178.145 176.300 -0.056 0.000 1.012 114 D CA 1.061 55.040 54.000 -0.035 0.000 0.905 114 D CB -0.589 40.176 40.800 -0.059 0.000 0.895 114 D HN 1.660 nan 8.370 nan 0.000 0.532 115 G N -0.936 107.852 108.800 -0.020 0.000 2.136 115 G HA2 0.110 4.070 3.960 -0.000 0.000 0.242 115 G HA3 0.110 4.070 3.960 -0.000 0.000 0.242 115 G C 0.701 175.429 174.900 -0.287 0.000 0.989 115 G CA 0.121 45.169 45.100 -0.087 0.000 0.682 115 G HN 1.369 nan 8.290 nan 0.000 0.522 116 G N -1.391 107.298 108.800 -0.185 0.000 3.172 116 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 116 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 116 G C 0.203 174.930 174.900 -0.289 0.000 1.009 116 G CA 0.555 45.504 45.100 -0.251 0.000 0.787 116 G HN 0.796 nan 8.290 nan 0.000 0.559 117 K N 1.031 121.196 120.400 -0.392 0.000 2.485 117 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 117 K C 0.962 177.275 176.600 -0.477 0.000 1.344 117 K CA 0.584 56.535 56.287 -0.560 0.000 0.948 117 K CB 0.273 32.182 32.500 -0.984 0.000 1.454 117 K HN 0.469 nan 8.250 nan 0.000 0.502 118 F N 1.758 121.701 119.950 -0.011 0.000 2.371 118 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 118 F C 0.685 176.483 175.800 -0.003 0.000 1.107 118 F CA -0.766 57.231 58.000 -0.005 0.000 1.137 118 F CB 0.674 39.675 39.000 0.002 0.000 1.214 118 F HN 0.134 nan 8.300 nan 0.000 0.536 119 A N 2.414 125.356 122.820 0.202 0.000 1.815 119 A HA -0.197 4.123 4.320 -0.000 0.000 0.239 119 A C 0.484 178.102 177.584 0.057 0.000 1.327 119 A CA 0.572 52.673 52.037 0.107 0.000 0.710 119 A CB -1.178 17.885 19.000 0.104 0.000 1.192 119 A HN 0.923 nan 8.150 nan 0.000 0.255 120 R N -0.097 120.421 120.500 0.030 0.000 2.496 120 R HA 0.440 4.780 4.340 -0.000 0.000 0.369 120 R C 0.555 176.848 176.300 -0.011 0.000 0.896 120 R CA 0.283 56.381 56.100 -0.003 0.000 1.147 120 R CB 0.286 30.564 30.300 -0.036 0.000 1.697 120 R HN 1.372 nan 8.270 nan 0.000 0.518 121 A N 1.342 124.164 122.820 0.003 0.000 2.271 121 A HA 0.500 4.820 4.320 -0.000 0.000 0.288 121 A C 0.272 177.856 177.584 -0.001 0.000 1.094 121 A CA -0.291 51.745 52.037 -0.002 0.000 0.828 121 A CB 0.633 19.638 19.000 0.009 0.000 1.091 121 A HN 0.145 nan 8.150 nan 0.000 0.493 122 S N 0.325 116.022 115.700 -0.005 0.000 2.998 122 S HA 0.296 4.766 4.470 -0.000 0.000 0.348 122 S C 1.456 176.057 174.600 0.002 0.000 1.210 122 S CA 1.235 59.433 58.200 -0.003 0.000 1.118 122 S CB -0.597 62.601 63.200 -0.004 0.000 0.832 122 S HN 2.203 nan 8.310 nan 0.000 0.516 123 G N 1.818 110.619 108.800 0.003 0.000 2.180 123 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 123 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 123 G C 0.377 175.283 174.900 0.010 0.000 0.989 123 G CA 0.462 45.565 45.100 0.005 0.000 0.692 123 G HN 1.303 nan 8.290 nan 0.000 0.526 124 V N -1.821 118.101 119.914 0.014 0.000 3.336 124 V HA 0.863 4.983 4.120 -0.000 0.000 0.304 124 V C 0.002 176.110 176.094 0.024 0.000 1.073 124 V CA -0.223 62.089 62.300 0.019 0.000 1.074 124 V CB 1.703 33.540 31.823 0.025 0.000 1.161 124 V HN 1.539 nan 8.190 nan 0.000 0.460 125 N N -0.447 118.269 118.700 0.027 0.000 2.815 125 N HA 0.677 5.417 4.740 -0.000 0.000 0.253 125 N C -0.952 174.577 175.510 0.032 0.000 1.202 125 N CA -0.087 52.982 53.050 0.032 0.000 0.925 125 N CB 1.389 39.891 38.487 0.025 0.000 1.622 125 N HN 1.187 nan 8.380 nan 0.000 0.497 126 A N 0.416 123.260 122.820 0.040 0.000 2.248 126 A HA 0.755 5.075 4.320 -0.000 0.000 0.316 126 A C -0.662 176.937 177.584 0.025 0.000 1.101 126 A CA -0.273 51.784 52.037 0.033 0.000 0.875 126 A CB 1.049 20.079 19.000 0.051 0.000 1.207 126 A HN 0.721 nan 8.150 nan 0.000 0.504 127 Q N 0.028 119.838 119.800 0.016 0.000 2.303 127 Q HA 0.490 4.830 4.340 -0.000 0.000 0.267 127 Q C -1.749 174.261 176.000 0.016 0.000 1.011 127 Q CA -0.408 55.405 55.803 0.017 0.000 0.740 127 Q CB 1.307 30.052 28.738 0.011 0.000 1.250 127 Q HN 0.650 nan 8.270 nan 0.000 0.458 128 L N 5.565 126.804 121.223 0.028 0.000 2.369 128 L HA 0.280 4.620 4.340 -0.000 0.000 0.279 128 L C -0.606 176.291 176.870 0.044 0.000 1.108 128 L CA 0.737 55.596 54.840 0.032 0.000 0.852 128 L CB 0.128 42.220 42.059 0.055 0.000 1.169 128 L HN 0.974 nan 8.230 nan 0.000 0.452 129 L N 2.492 123.734 121.223 0.032 0.000 2.546 129 L HA 0.261 4.601 4.340 -0.000 0.000 0.182 129 L C 0.592 177.502 176.870 0.066 0.000 1.167 129 L CA 0.143 55.007 54.840 0.039 0.000 0.845 129 L CB -0.260 41.809 42.059 0.017 0.000 1.134 129 L HN 0.495 nan 8.230 nan 0.000 0.500 130 T N -1.091 113.492 114.554 0.048 0.000 2.895 130 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 130 T C -0.893 173.847 174.700 0.066 0.000 1.014 130 T CA -0.330 61.810 62.100 0.067 0.000 1.037 130 T CB 1.971 70.857 68.868 0.029 0.000 1.006 130 T HN 0.052 nan 8.240 nan 0.000 0.468 131 H N 0.350 119.421 119.070 0.002 0.000 2.915 131 H HA 0.775 5.331 4.556 -0.000 0.000 0.298 131 H C -0.187 175.143 175.328 0.003 0.000 1.516 131 H CA -0.152 55.898 56.048 0.004 0.000 1.480 131 H CB 1.365 31.129 29.762 0.003 0.000 1.847 131 H HN 0.651 nan 8.280 nan 0.000 0.806 132 D N -1.732 118.749 120.400 0.136 0.000 2.960 132 D HA 0.002 4.642 4.640 -0.000 0.000 0.317 132 D C -0.106 176.230 176.300 0.059 0.000 1.298 132 D CA -0.445 53.597 54.000 0.070 0.000 0.725 132 D CB 0.493 41.308 40.800 0.025 0.000 1.281 132 D HN 0.576 nan 8.370 nan 0.000 0.446 133 R N -0.058 120.464 120.500 0.037 0.000 2.237 133 R HA 0.262 4.602 4.340 -0.000 0.000 0.195 133 R C 1.366 177.675 176.300 0.014 0.000 0.956 133 R CA 0.279 56.397 56.100 0.030 0.000 1.029 133 R CB 0.407 30.722 30.300 0.025 0.000 0.972 133 R HN 0.273 nan 8.270 nan 0.000 0.493 134 N N -0.068 118.636 118.700 0.008 0.000 2.591 134 N HA 0.017 4.757 4.740 -0.000 0.000 0.200 134 N C 0.052 175.556 175.510 -0.010 0.000 1.040 134 N CA 0.476 53.527 53.050 0.000 0.000 0.911 134 N CB 0.682 39.171 38.487 0.003 0.000 1.259 134 N HN -0.085 nan 8.380 nan 0.000 0.438 135 V N 0.769 120.674 119.914 -0.016 0.000 2.604 135 V HA 0.765 4.885 4.120 -0.000 0.000 0.305 135 V C -1.438 174.620 176.094 -0.060 0.000 1.043 135 V CA -0.726 61.556 62.300 -0.030 0.000 0.888 135 V CB 1.511 33.323 31.823 -0.019 0.000 0.995 135 V HN 0.230 nan 8.190 nan 0.000 0.429 136 A N 6.175 128.944 122.820 -0.085 0.000 2.285 136 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 136 A C -0.767 176.765 177.584 -0.085 0.000 1.266 136 A CA -0.472 51.479 52.037 -0.144 0.000 0.832 136 A CB 1.193 20.069 19.000 -0.206 0.000 1.163 136 A HN 0.946 nan 8.150 nan 0.000 0.499 137 V N 3.686 123.561 119.914 -0.065 0.000 2.432 137 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 137 V C -0.011 176.060 176.094 -0.039 0.000 1.046 137 V CA -0.089 62.185 62.300 -0.043 0.000 0.945 137 V CB 1.069 32.877 31.823 -0.026 0.000 0.992 137 V HN 0.601 nan 8.190 nan 0.000 0.471 138 V N 5.161 125.049 119.914 -0.044 0.000 2.604 138 V HA 0.439 4.559 4.120 -0.000 0.000 0.305 138 V C -0.011 176.053 176.094 -0.050 0.000 1.043 138 V CA -1.066 61.213 62.300 -0.035 0.000 0.888 138 V CB 1.993 33.801 31.823 -0.026 0.000 0.995 138 V HN 0.814 nan 8.190 nan 0.000 0.429 139 K N 4.865 125.245 120.400 -0.034 0.000 2.268 139 K HA 0.538 4.858 4.320 -0.000 0.000 0.276 139 K C -0.621 175.955 176.600 -0.041 0.000 1.080 139 K CA -0.465 55.798 56.287 -0.040 0.000 0.910 139 K CB 0.496 32.983 32.500 -0.022 0.000 1.163 139 K HN 0.591 nan 8.250 nan 0.000 0.465 140 L N 5.637 126.815 121.223 -0.074 0.000 2.472 140 L HA 0.169 4.509 4.340 -0.000 0.000 0.260 140 L C -1.010 175.841 176.870 -0.032 0.000 1.209 140 L CA -1.662 53.138 54.840 -0.066 0.000 0.817 140 L CB 0.275 42.244 42.059 -0.150 0.000 1.106 140 L HN 0.558 nan 8.230 nan 0.000 0.479 141 P HA -0.170 nan 4.420 nan 0.000 0.220 141 P C 1.243 178.541 177.300 -0.003 0.000 1.144 141 P CA 1.348 64.450 63.100 0.003 0.000 0.800 141 P CB 0.046 31.758 31.700 0.019 0.000 0.772 142 S N -1.605 114.088 115.700 -0.013 0.000 2.515 142 S HA 0.177 4.647 4.470 -0.000 0.000 0.231 142 S C 1.764 176.354 174.600 -0.017 0.000 0.987 142 S CA 0.859 59.052 58.200 -0.012 0.000 0.936 142 S CB -1.140 62.048 63.200 -0.020 0.000 0.766 142 S HN 0.324 nan 8.310 nan 0.000 0.528 143 G N 0.868 109.654 108.800 -0.024 0.000 2.194 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 143 G C -0.128 174.752 174.900 -0.033 0.000 0.987 143 G CA 0.150 45.236 45.100 -0.022 0.000 0.635 143 G HN 0.782 nan 8.290 nan 0.000 0.520 144 E N 0.692 120.863 120.200 -0.049 0.000 2.390 144 E HA 0.459 4.809 4.350 -0.000 0.000 0.261 144 E C 0.424 176.981 176.600 -0.073 0.000 1.076 144 E CA -0.504 55.858 56.400 -0.062 0.000 0.905 144 E CB 0.185 29.835 29.700 -0.082 0.000 0.984 144 E HN 0.127 nan 8.360 nan 0.000 0.427 145 M N 3.821 123.382 119.600 -0.065 0.000 2.080 145 M HA 0.236 4.716 4.480 -0.000 0.000 0.350 145 M C -0.628 175.624 176.300 -0.080 0.000 1.143 145 M CA -0.609 54.654 55.300 -0.062 0.000 1.064 145 M CB 0.383 32.959 32.600 -0.040 0.000 1.429 145 M HN 0.277 nan 8.290 nan 0.000 0.418 146 K N 3.473 123.808 120.400 -0.109 0.000 2.234 146 K HA 0.365 4.685 4.320 -0.000 0.000 0.277 146 K C -0.492 176.060 176.600 -0.081 0.000 1.038 146 K CA -0.205 56.005 56.287 -0.128 0.000 0.888 146 K CB 0.845 33.200 32.500 -0.241 0.000 1.091 146 K HN 0.454 nan 8.250 nan 0.000 0.467 147 R N 4.428 124.894 120.500 -0.056 0.000 2.267 147 R HA 0.334 4.674 4.340 -0.000 0.000 0.319 147 R C -0.424 175.862 176.300 -0.024 0.000 1.067 147 R CA -0.276 55.803 56.100 -0.036 0.000 0.936 147 R CB 0.375 30.660 30.300 -0.026 0.000 1.006 147 R HN 0.435 nan 8.270 nan 0.000 0.452 148 L N 1.303 122.513 121.223 -0.021 0.000 2.354 148 L HA 0.282 4.622 4.340 -0.000 0.000 0.264 148 L C -0.054 176.811 176.870 -0.009 0.000 1.008 148 L CA -1.079 53.763 54.840 0.002 0.000 0.819 148 L CB 2.137 44.211 42.059 0.025 0.000 1.339 148 L HN 0.536 nan 8.230 nan 0.000 0.420 149 D N 3.851 124.256 120.400 0.007 0.000 2.401 149 D HA 0.029 4.669 4.640 -0.000 0.000 0.254 149 D C -1.590 174.700 176.300 -0.016 0.000 1.192 149 D CA -1.210 52.788 54.000 -0.002 0.000 0.885 149 D CB 1.571 42.377 40.800 0.010 0.000 1.147 149 D HN 0.262 nan 8.370 nan 0.000 0.478 150 P HA -0.174 nan 4.420 nan 0.000 0.226 150 P C 0.952 178.236 177.300 -0.026 0.000 1.146 150 P CA 0.733 63.795 63.100 -0.062 0.000 0.773 150 P CB 0.502 32.160 31.700 -0.070 0.000 0.772 151 Q N -0.437 119.358 119.800 -0.009 0.000 2.378 151 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 151 Q C 0.364 176.365 176.000 0.003 0.000 0.954 151 Q CA 0.178 55.981 55.803 -0.001 0.000 0.901 151 Q CB -1.113 27.627 28.738 0.003 0.000 0.981 151 Q HN 0.184 nan 8.270 nan 0.000 0.483 152 C N 2.688 121.994 119.300 0.010 0.000 2.633 152 C HA 0.163 4.623 4.460 -0.000 0.000 0.415 152 C C 0.507 175.508 174.990 0.019 0.000 1.393 152 C CA -0.471 58.563 59.018 0.027 0.000 1.700 152 C CB -0.834 26.937 27.740 0.052 0.000 2.541 152 C HN 0.349 nan 8.230 nan 0.000 0.603 153 R N 2.367 122.874 120.500 0.013 0.000 2.582 153 R HA 0.644 4.984 4.340 -0.000 0.000 0.271 153 R C 0.007 176.297 176.300 -0.018 0.000 1.078 153 R CA -0.090 55.980 56.100 -0.050 0.000 1.127 153 R CB 0.566 30.779 30.300 -0.145 0.000 1.038 153 R HN 0.843 nan 8.270 nan 0.000 0.500 154 A N 0.812 123.588 122.820 -0.072 0.000 2.602 154 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 154 A C -1.059 176.513 177.584 -0.019 0.000 1.114 154 A CA -0.704 51.354 52.037 0.035 0.000 0.683 154 A CB 2.119 21.158 19.000 0.066 0.000 1.281 154 A HN 0.538 nan 8.150 nan 0.000 0.416 155 T N 1.394 115.995 114.554 0.079 0.000 2.823 155 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 155 T C -0.072 174.660 174.700 0.053 0.000 0.998 155 T CA -0.092 62.047 62.100 0.065 0.000 0.994 155 T CB 0.607 69.555 68.868 0.133 0.000 0.960 155 T HN 0.442 nan 8.240 nan 0.000 0.448 156 I N 2.870 123.461 120.570 0.035 0.000 2.496 156 I HA 0.534 4.704 4.170 -0.000 0.000 0.285 156 I C 1.135 177.270 176.117 0.031 0.000 1.080 156 I CA 0.359 61.678 61.300 0.031 0.000 1.404 156 I CB 0.227 38.240 38.000 0.023 0.000 1.403 156 I HN 0.929 nan 8.210 nan 0.000 0.539 157 G N 4.400 113.218 108.800 0.029 0.000 2.462 157 G HA2 0.063 4.023 3.960 -0.000 0.000 0.685 157 G HA3 0.063 4.023 3.960 -0.000 0.000 0.685 157 G C -0.896 174.020 174.900 0.027 0.000 1.295 157 G CA -0.515 44.600 45.100 0.025 0.000 0.941 157 G HN 0.863 nan 8.290 nan 0.000 0.554 158 V N -1.695 118.232 119.914 0.022 0.000 2.713 158 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 158 V C 1.079 177.184 176.094 0.019 0.000 1.052 158 V CA -0.748 61.564 62.300 0.021 0.000 0.967 158 V CB 1.457 33.289 31.823 0.016 0.000 1.019 158 V HN 1.473 nan 8.190 nan 0.000 0.459 159 V N 3.447 123.372 119.914 0.018 0.000 2.788 159 V HA 0.331 4.451 4.120 -0.000 0.000 0.307 159 V C 1.544 177.642 176.094 0.007 0.000 1.069 159 V CA 0.949 63.256 62.300 0.012 0.000 1.173 159 V CB 0.228 32.056 31.823 0.008 0.000 0.925 159 V HN 1.316 nan 8.190 nan 0.000 0.492 160 G N 2.269 111.071 108.800 0.003 0.000 2.716 160 G HA2 0.431 4.391 3.960 -0.000 0.000 0.251 160 G HA3 0.431 4.391 3.960 -0.000 0.000 0.251 160 G C 1.049 175.949 174.900 0.000 0.000 1.224 160 G CA 0.069 45.170 45.100 0.002 0.000 0.891 160 G HN 1.993 nan 8.290 nan 0.000 0.561 161 G N -1.719 107.082 108.800 0.001 0.000 2.179 161 G HA2 0.114 4.074 3.960 -0.000 0.000 0.257 161 G HA3 0.114 4.074 3.960 -0.000 0.000 0.257 161 G C 0.900 175.798 174.900 -0.004 0.000 1.010 161 G CA 0.748 45.849 45.100 0.001 0.000 0.736 161 G HN 1.629 nan 8.290 nan 0.000 0.513 162 G N -1.550 107.248 108.800 -0.003 0.000 2.630 162 G HA2 0.494 4.454 3.960 -0.000 0.000 0.236 162 G HA3 0.494 4.454 3.960 -0.000 0.000 0.236 162 G C 1.542 176.436 174.900 -0.011 0.000 1.248 162 G CA 1.327 46.424 45.100 -0.005 0.000 0.844 162 G HN 1.928 nan 8.290 nan 0.000 0.588 163 G N 0.085 108.877 108.800 -0.013 0.000 2.162 163 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 163 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 163 G C 1.368 176.246 174.900 -0.035 0.000 0.976 163 G CA 1.013 46.100 45.100 -0.021 0.000 0.655 163 G HN 0.886 nan 8.290 nan 0.000 0.533 164 R N 0.010 120.489 120.500 -0.036 0.000 2.091 164 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 164 R C 2.388 178.633 176.300 -0.092 0.000 1.136 164 R CA 2.174 58.239 56.100 -0.058 0.000 0.959 164 R CB -0.573 29.703 30.300 -0.039 0.000 0.856 164 R HN 0.379 nan 8.270 nan 0.000 0.437 165 T N 1.116 115.632 114.554 -0.063 0.000 3.025 165 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 165 T C 0.685 175.342 174.700 -0.071 0.000 1.126 165 T CA 1.159 63.220 62.100 -0.065 0.000 1.105 165 T CB -0.173 68.684 68.868 -0.019 0.000 0.884 165 T HN 0.353 nan 8.240 nan 0.000 0.522 166 D N 0.958 121.318 120.400 -0.066 0.000 2.224 166 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 166 D C 0.991 177.248 176.300 -0.071 0.000 0.965 166 D CA 0.893 54.861 54.000 -0.054 0.000 0.852 166 D CB 0.121 40.897 40.800 -0.040 0.000 0.947 166 D HN 0.368 nan 8.370 nan 0.000 0.494 167 K N 1.771 122.103 120.400 -0.113 0.000 2.183 167 K HA 0.252 4.572 4.320 -0.000 0.000 0.274 167 K C -2.453 174.031 176.600 -0.194 0.000 1.009 167 K CA -1.603 54.607 56.287 -0.127 0.000 0.888 167 K CB 1.621 34.041 32.500 -0.132 0.000 1.078 167 K HN -0.135 nan 8.250 nan 0.000 0.459 168 P HA 0.071 nan 4.420 nan 0.000 0.277 168 P C 0.054 177.284 177.300 -0.117 0.000 1.240 168 P CA -0.227 62.819 63.100 -0.091 0.000 0.798 168 P CB 0.499 32.203 31.700 0.007 0.000 0.979 169 F N 0.785 120.744 119.950 0.016 0.000 2.365 169 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 169 F C 2.183 178.000 175.800 0.028 0.000 1.090 169 F CA 0.943 58.952 58.000 0.015 0.000 1.408 169 F CB -0.416 38.587 39.000 0.006 0.000 1.060 169 F HN 0.059 nan 8.300 nan 0.000 0.534 170 V N -1.570 118.458 119.914 0.190 0.000 0.489 170 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 170 V C 0.366 176.541 176.094 0.135 0.000 2.367 170 V CA 2.332 64.708 62.300 0.127 0.000 3.630 170 V CB -1.534 30.339 31.823 0.084 0.000 0.914 170 V HN 0.511 nan 8.190 nan 0.000 0.957 171 K N -0.420 120.076 120.400 0.160 0.000 2.469 171 K HA 0.898 5.218 4.320 -0.000 0.000 0.254 171 K C 0.709 177.398 176.600 0.148 0.000 0.939 171 K CA -0.169 56.200 56.287 0.136 0.000 0.812 171 K CB 2.461 35.026 32.500 0.109 0.000 1.301 171 K HN 0.363 nan 8.250 nan 0.000 0.433 172 A N 2.341 125.251 122.820 0.150 0.000 1.927 172 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 172 A C 2.075 179.756 177.584 0.162 0.000 1.185 172 A CA 2.452 54.622 52.037 0.221 0.000 0.639 172 A CB -1.641 17.503 19.000 0.239 0.000 0.820 172 A HN 1.007 nan 8.150 nan 0.000 0.451 173 G N -0.167 108.699 108.800 0.110 0.000 2.469 173 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 173 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 173 G C 1.395 176.354 174.900 0.098 0.000 1.150 173 G CA 1.307 46.440 45.100 0.056 0.000 0.763 173 G HN 0.572 nan 8.290 nan 0.000 0.561 174 N N 0.434 119.238 118.700 0.173 0.000 2.142 174 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 174 N C 2.115 177.665 175.510 0.065 0.000 1.023 174 N CA 0.712 53.916 53.050 0.255 0.000 0.852 174 N CB -0.242 38.449 38.487 0.341 0.000 0.998 174 N HN 0.130 nan 8.380 nan 0.000 0.424 175 K N 0.665 120.905 120.400 -0.267 0.000 2.026 175 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 175 K C 1.897 177.966 176.600 -0.884 0.000 1.048 175 K CA 1.058 56.810 56.287 -0.893 0.000 0.929 175 K CB -0.658 31.228 32.500 -1.024 0.000 0.713 175 K HN 0.348 nan 8.250 nan 0.000 0.439 176 H N 0.634 119.209 119.070 -0.825 0.000 2.267 176 H HA -0.188 4.368 4.556 -0.000 0.000 0.291 176 H C 2.037 177.112 175.328 -0.421 0.000 1.094 176 H CA 2.489 58.163 56.048 -0.623 0.000 1.227 176 H CB -0.197 29.353 29.762 -0.352 0.000 1.351 176 H HN 0.333 nan 8.280 nan 0.000 0.483 177 H N 0.078 119.057 119.070 -0.152 0.000 2.387 177 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 177 H C 2.377 177.611 175.328 -0.156 0.000 1.099 177 H CA 1.548 57.522 56.048 -0.124 0.000 1.315 177 H CB -0.186 29.592 29.762 0.026 0.000 1.380 177 H HN 0.457 nan 8.280 nan 0.000 0.513 178 K N 0.193 120.552 120.400 -0.069 0.000 2.007 178 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 178 K C 2.129 178.631 176.600 -0.162 0.000 1.047 178 K CA 0.909 57.161 56.287 -0.059 0.000 0.937 178 K CB 0.050 32.539 32.500 -0.019 0.000 0.718 178 K HN -0.039 nan 8.250 nan 0.000 0.438 179 M N 1.764 121.149 119.600 -0.357 0.000 2.144 179 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 179 M C 1.853 178.034 176.300 -0.199 0.000 1.067 179 M CA 1.603 56.703 55.300 -0.334 0.000 1.095 179 M CB -0.278 31.986 32.600 -0.560 0.000 1.365 179 M HN 0.058 nan 8.290 nan 0.000 0.406 180 K N -0.743 119.511 120.400 -0.243 0.000 2.442 180 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 180 K C 0.884 177.446 176.600 -0.062 0.000 1.042 180 K CA 1.093 57.281 56.287 -0.165 0.000 0.958 180 K CB 0.012 32.379 32.500 -0.221 0.000 0.766 180 K HN 0.320 nan 8.250 nan 0.000 0.474 181 A N 0.729 123.534 122.820 -0.024 0.000 2.500 181 A HA 0.233 4.553 4.320 -0.000 0.000 0.267 181 A C -0.269 177.388 177.584 0.123 0.000 1.290 181 A CA -0.456 51.619 52.037 0.064 0.000 0.928 181 A CB 0.188 19.247 19.000 0.098 0.000 1.066 181 A HN 0.010 nan 8.150 nan 0.000 0.516 182 R N -1.560 118.976 120.500 0.060 0.000 2.855 182 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 182 R C -0.007 176.332 176.300 0.065 0.000 1.034 182 R CA -0.369 55.786 56.100 0.091 0.000 0.944 182 R CB 1.020 31.346 30.300 0.043 0.000 1.219 182 R HN 0.144 nan 8.270 nan 0.000 0.474 183 G N 0.774 109.628 108.800 0.090 0.000 3.064 183 G HA2 0.375 4.335 3.960 -0.000 0.000 0.286 183 G HA3 0.375 4.335 3.960 -0.000 0.000 0.286 183 G C -0.682 174.277 174.900 0.097 0.000 0.834 183 G CA 0.225 45.376 45.100 0.084 0.000 1.856 183 G HN 0.290 nan 8.290 nan 0.000 0.559 184 T N 0.260 114.857 114.554 0.073 0.000 2.932 184 T HA 0.363 4.713 4.350 -0.000 0.000 0.318 184 T C -0.785 173.950 174.700 0.058 0.000 1.265 184 T CA -0.831 61.328 62.100 0.098 0.000 1.036 184 T CB 2.330 71.251 68.868 0.088 0.000 1.209 184 T HN 0.392 nan 8.240 nan 0.000 0.484 185 K N 1.622 122.065 120.400 0.072 0.000 2.248 185 K HA 0.581 4.901 4.320 -0.000 0.000 0.281 185 K C -1.639 175.046 176.600 0.140 0.000 1.054 185 K CA -0.553 55.720 56.287 -0.023 0.000 0.903 185 K CB 0.615 33.044 32.500 -0.119 0.000 1.077 185 K HN 0.659 nan 8.250 nan 0.000 0.474 186 W N 6.711 127.960 121.300 -0.084 0.000 3.217 186 W HA 0.462 5.122 4.660 -0.000 0.000 0.323 186 W C -2.283 174.207 176.519 -0.048 0.000 1.216 186 W CA -1.485 55.824 57.345 -0.059 0.000 1.194 186 W CB 1.087 30.503 29.460 -0.073 0.000 1.397 186 W HN 0.632 nan 8.180 nan 0.000 0.537 187 P HA 0.266 nan 4.420 nan 0.000 0.282 187 P C -1.175 175.769 177.300 -0.593 0.000 1.286 187 P CA -0.077 62.094 63.100 -1.549 0.000 0.777 187 P CB 0.761 31.623 31.700 -1.397 0.000 1.184 188 N N -0.637 117.793 118.700 -0.450 0.000 2.407 188 N HA 0.297 5.037 4.740 -0.000 0.000 0.277 188 N C -0.748 174.668 175.510 -0.157 0.000 0.995 188 N CA -0.420 52.520 53.050 -0.182 0.000 0.903 188 N CB 1.976 40.424 38.487 -0.064 0.000 1.218 188 N HN 0.092 nan 8.380 nan 0.000 0.487 189 V N 2.629 122.471 119.914 -0.121 0.000 2.481 189 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 189 V C 0.750 176.788 176.094 -0.092 0.000 1.042 189 V CA -0.716 61.523 62.300 -0.103 0.000 0.928 189 V CB 1.110 32.879 31.823 -0.089 0.000 0.986 189 V HN 0.478 nan 8.190 nan 0.000 0.462 190 R N 2.768 123.222 120.500 -0.077 0.000 2.491 190 R HA 0.309 4.649 4.340 -0.000 0.000 0.283 190 R C 1.570 177.801 176.300 -0.116 0.000 1.072 190 R CA 0.538 56.595 56.100 -0.072 0.000 1.048 190 R CB 0.541 30.822 30.300 -0.032 0.000 0.983 190 R HN 0.943 nan 8.270 nan 0.000 0.450 191 G N 1.541 110.204 108.800 -0.228 0.000 2.529 191 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 191 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 191 G C 1.084 175.977 174.900 -0.012 0.000 1.177 191 G CA 0.757 45.598 45.100 -0.432 0.000 0.773 191 G HN 0.430 nan 8.290 nan 0.000 0.573 192 V N 1.278 121.247 119.914 0.093 0.000 3.284 192 V HA 0.035 4.155 4.120 -0.000 0.000 0.273 192 V C 2.623 178.742 176.094 0.042 0.000 1.178 192 V CA 1.493 63.842 62.300 0.082 0.000 1.177 192 V CB -0.515 31.319 31.823 0.017 0.000 0.793 192 V HN 0.537 nan 8.190 nan 0.000 0.536 193 A N -1.478 121.350 122.820 0.014 0.000 2.390 193 A HA 0.450 4.770 4.320 -0.000 0.000 0.232 193 A C 1.027 178.616 177.584 0.008 0.000 1.233 193 A CA -0.050 51.989 52.037 0.004 0.000 0.907 193 A CB 0.064 19.053 19.000 -0.018 0.000 0.967 193 A HN 0.460 nan 8.150 nan 0.000 0.512 194 M N -0.349 119.263 119.600 0.020 0.000 2.531 194 M HA 0.329 4.809 4.480 -0.000 0.000 0.262 194 M C -0.401 175.929 176.300 0.050 0.000 1.168 194 M CA -0.780 54.538 55.300 0.030 0.000 0.926 194 M CB 0.191 32.812 32.600 0.036 0.000 1.445 194 M HN 0.036 nan 8.290 nan 0.000 0.531 195 N N -0.019 118.710 118.700 0.048 0.000 2.495 195 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 195 N C 0.506 176.051 175.510 0.058 0.000 1.168 195 N CA 0.008 53.086 53.050 0.045 0.000 0.978 195 N CB 1.501 40.007 38.487 0.031 0.000 1.191 195 N HN 0.751 nan 8.380 nan 0.000 0.497 196 A N 1.371 124.219 122.820 0.048 0.000 1.884 196 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 196 A C 2.118 179.721 177.584 0.030 0.000 1.197 196 A CA 2.088 54.150 52.037 0.042 0.000 0.637 196 A CB -1.025 17.992 19.000 0.028 0.000 0.827 196 A HN 0.512 nan 8.150 nan 0.000 0.450 197 V N 0.365 120.293 119.914 0.023 0.000 2.439 197 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 197 V C 1.658 177.762 176.094 0.017 0.000 1.074 197 V CA 2.918 65.226 62.300 0.014 0.000 1.076 197 V CB -0.611 31.220 31.823 0.013 0.000 0.664 197 V HN 0.604 nan 8.190 nan 0.000 0.461 198 D N -2.076 118.348 120.400 0.040 0.000 2.327 198 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 198 D C 0.434 176.800 176.300 0.110 0.000 0.989 198 D CA 0.621 54.656 54.000 0.060 0.000 0.873 198 D CB 0.274 41.112 40.800 0.062 0.000 0.955 198 D HN 0.711 nan 8.370 nan 0.000 0.515 199 H N -1.233 117.825 119.070 -0.022 0.000 3.123 199 H HA 0.142 4.698 4.556 -0.000 0.000 0.346 199 H C -2.140 173.153 175.328 -0.058 0.000 1.138 199 H CA -1.001 55.014 56.048 -0.053 0.000 1.273 199 H CB 2.225 31.969 29.762 -0.030 0.000 1.926 199 H HN -0.318 nan 8.280 nan 0.000 0.524 200 P HA -0.157 nan 4.420 nan 0.000 0.224 200 P C 0.670 177.972 177.300 0.004 0.000 1.142 200 P CA 1.410 64.323 63.100 -0.311 0.000 0.778 200 P CB 0.046 31.456 31.700 -0.484 0.000 0.764 201 F N -0.697 119.316 119.950 0.105 0.000 2.721 201 F HA 0.253 4.780 4.527 -0.000 0.000 0.301 201 F C 1.894 177.746 175.800 0.086 0.000 1.096 201 F CA -0.621 57.470 58.000 0.151 0.000 1.308 201 F CB 0.246 39.415 39.000 0.282 0.000 1.086 201 F HN -0.094 nan 8.300 nan 0.000 0.587 202 G N 0.524 109.493 108.800 0.283 0.000 2.636 202 G HA2 0.419 4.379 3.960 -0.000 0.000 0.246 202 G HA3 0.419 4.379 3.960 -0.000 0.000 0.246 202 G C 0.226 175.178 174.900 0.087 0.000 1.216 202 G CA 0.478 45.671 45.100 0.155 0.000 0.854 202 G HN 0.471 nan 8.290 nan 0.000 0.572 203 G N -1.667 107.171 108.800 0.064 0.000 2.712 203 G HA2 0.583 4.543 3.960 -0.000 0.000 0.683 203 G HA3 0.583 4.543 3.960 -0.000 0.000 0.683 203 G C 0.391 175.324 174.900 0.055 0.000 1.320 203 G CA 0.340 45.469 45.100 0.049 0.000 0.847 203 G HN 2.935 nan 8.290 nan 0.000 0.553 204 G N -2.083 106.756 108.800 0.066 0.000 2.619 204 G HA2 0.486 4.446 3.960 -0.000 0.000 0.686 204 G HA3 0.486 4.446 3.960 -0.000 0.000 0.686 204 G C 1.139 176.093 174.900 0.091 0.000 1.256 204 G CA 0.796 45.964 45.100 0.114 0.000 0.826 204 G HN 2.380 nan 8.290 nan 0.000 0.619 205 G N -0.340 108.510 108.800 0.083 0.000 2.683 205 G HA2 0.440 4.400 3.960 -0.000 0.000 0.213 205 G HA3 0.440 4.400 3.960 -0.000 0.000 0.213 205 G C 0.760 175.682 174.900 0.037 0.000 1.142 205 G CA 1.276 46.403 45.100 0.045 0.000 0.793 205 G HN 1.155 nan 8.290 nan 0.000 0.534 206 R N -0.538 119.997 120.500 0.058 0.000 2.836 206 R HA 0.509 4.849 4.340 -0.000 0.000 0.269 206 R C -1.239 175.138 176.300 0.129 0.000 1.010 206 R CA -0.866 55.257 56.100 0.038 0.000 0.930 206 R CB 0.984 31.257 30.300 -0.046 0.000 1.218 206 R HN 0.005 nan 8.270 nan 0.000 0.473 207 Q N 1.691 121.547 119.800 0.092 0.000 2.295 207 Q HA 0.246 4.586 4.340 -0.000 0.000 0.259 207 Q C -0.919 175.193 176.000 0.186 0.000 0.976 207 Q CA -0.145 55.731 55.803 0.121 0.000 0.923 207 Q CB 0.808 29.577 28.738 0.052 0.000 1.185 207 Q HN 0.830 nan 8.270 nan 0.000 0.410 208 H N -0.395 118.645 119.070 -0.051 0.000 3.043 208 H HA 0.387 4.943 4.556 -0.000 0.000 0.317 208 H C -3.082 172.162 175.328 -0.142 0.000 1.321 208 H CA -1.969 54.021 56.048 -0.097 0.000 1.243 208 H CB 0.722 30.440 29.762 -0.072 0.000 1.924 208 H HN 0.312 nan 8.280 nan 0.000 0.527 209 P HA 0.076 nan 4.420 nan 0.000 0.272 209 P C 0.743 177.762 177.300 -0.468 0.000 1.223 209 P CA 0.381 63.100 63.100 -0.635 0.000 0.784 209 P CB 1.411 32.486 31.700 -1.041 0.000 0.923 210 G N 2.633 111.306 108.800 -0.212 0.000 2.434 210 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 210 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 210 G C 0.601 175.464 174.900 -0.063 0.000 1.202 210 G CA 0.671 45.687 45.100 -0.140 0.000 0.788 210 G HN 0.493 nan 8.290 nan 0.000 0.539 211 K N 0.108 120.524 120.400 0.025 0.000 2.400 211 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 211 K C -2.530 174.090 176.600 0.033 0.000 1.069 211 K CA -1.690 54.622 56.287 0.040 0.000 0.965 211 K CB 0.619 33.161 32.500 0.071 0.000 1.365 211 K HN -0.016 nan 8.250 nan 0.000 0.539 212 P HA 0.127 nan 4.420 nan 0.000 0.279 212 P C -0.670 176.688 177.300 0.098 0.000 1.239 212 P CA -0.152 62.972 63.100 0.040 0.000 0.789 212 P CB 0.989 32.710 31.700 0.036 0.000 0.933 213 K N 0.420 120.869 120.400 0.082 0.000 2.211 213 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 213 K C 0.673 177.379 176.600 0.177 0.000 1.050 213 K CA 0.774 57.182 56.287 0.201 0.000 0.945 213 K CB -0.174 32.401 32.500 0.124 0.000 0.732 213 K HN 0.384 nan 8.250 nan 0.000 0.451 214 S N 1.665 117.426 115.700 0.101 0.000 2.465 214 S HA 0.114 4.584 4.470 -0.000 0.000 0.280 214 S C -0.177 174.461 174.600 0.063 0.000 1.232 214 S CA -0.386 57.858 58.200 0.073 0.000 1.066 214 S CB 0.223 63.452 63.200 0.049 0.000 0.929 214 S HN 0.105 nan 8.310 nan 0.000 0.494 215 I N 3.045 123.646 120.570 0.052 0.000 2.525 215 I HA 0.391 4.561 4.170 -0.000 0.000 0.301 215 I C 0.483 176.609 176.117 0.015 0.000 0.992 215 I CA -0.222 61.095 61.300 0.028 0.000 1.162 215 I CB 1.743 39.748 38.000 0.008 0.000 1.332 215 I HN 0.568 nan 8.210 nan 0.000 0.458 216 S N 5.531 121.236 115.700 0.007 0.000 2.566 216 S HA 0.108 4.578 4.470 -0.000 0.000 0.280 216 S C 1.388 175.987 174.600 -0.001 0.000 1.343 216 S CA -0.012 58.190 58.200 0.003 0.000 1.036 216 S CB 0.525 63.724 63.200 -0.000 0.000 0.866 216 S HN 0.692 nan 8.310 nan 0.000 0.526 217 R N 1.885 122.385 120.500 0.000 0.000 2.115 217 R HA 0.015 4.355 4.340 -0.000 0.000 0.230 217 R C 1.230 177.525 176.300 -0.007 0.000 1.111 217 R CA 1.070 57.169 56.100 -0.002 0.000 0.976 217 R CB -0.833 29.468 30.300 0.001 0.000 0.870 217 R HN 0.683 nan 8.270 nan 0.000 0.445 218 N N 0.774 119.469 118.700 -0.008 0.000 2.515 218 N HA -0.016 4.724 4.740 -0.000 0.000 0.185 218 N C 0.331 175.831 175.510 -0.017 0.000 1.109 218 N CA 0.307 53.351 53.050 -0.011 0.000 0.903 218 N CB 0.000 38.482 38.487 -0.009 0.000 0.969 218 N HN 0.078 nan 8.380 nan 0.000 0.450 219 A N 2.970 125.778 122.820 -0.020 0.000 2.561 219 A HA 0.139 4.459 4.320 -0.000 0.000 0.234 219 A C -1.843 175.720 177.584 -0.035 0.000 1.055 219 A CA -0.546 51.473 52.037 -0.030 0.000 0.756 219 A CB -0.203 18.776 19.000 -0.036 0.000 0.986 219 A HN 0.071 nan 8.150 nan 0.000 0.505 220 P HA 0.320 nan 4.420 nan 0.000 0.279 220 P C -2.860 174.407 177.300 -0.054 0.000 1.252 220 P CA -1.787 61.287 63.100 -0.043 0.000 0.811 220 P CB 0.365 32.041 31.700 -0.041 0.000 1.035 221 P HA 0.094 nan 4.420 nan 0.000 0.271 221 P C 0.764 178.021 177.300 -0.071 0.000 1.220 221 P CA 0.835 63.899 63.100 -0.059 0.000 0.768 221 P CB 0.289 31.959 31.700 -0.051 0.000 0.848 222 G N 3.468 112.214 108.800 -0.091 0.000 2.352 222 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.204 222 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.204 222 G C 1.020 175.828 174.900 -0.153 0.000 1.004 222 G CA 0.165 45.201 45.100 -0.106 0.000 0.648 222 G HN 0.622 nan 8.290 nan 0.000 0.491 223 R N 0.767 121.181 120.500 -0.143 0.000 2.453 223 R HA 0.287 4.627 4.340 -0.000 0.000 0.233 223 R C 0.752 176.947 176.300 -0.175 0.000 0.895 223 R CA 0.321 56.317 56.100 -0.173 0.000 1.028 223 R CB 0.147 30.376 30.300 -0.118 0.000 1.255 223 R HN 0.147 nan 8.270 nan 0.000 0.571 224 K N 2.441 122.763 120.400 -0.130 0.000 2.220 224 K HA 0.154 4.474 4.320 -0.000 0.000 0.283 224 K C -0.803 175.729 176.600 -0.114 0.000 1.098 224 K CA -0.213 56.014 56.287 -0.100 0.000 0.928 224 K CB 0.585 33.049 32.500 -0.060 0.000 1.214 224 K HN 0.110 nan 8.250 nan 0.000 0.442 225 V N -0.001 119.821 119.914 -0.154 0.000 3.206 225 V HA 0.870 4.990 4.120 -0.000 0.000 0.305 225 V C 0.238 176.291 176.094 -0.068 0.000 1.257 225 V CA -0.051 62.163 62.300 -0.142 0.000 1.057 225 V CB 0.981 32.618 31.823 -0.309 0.000 1.075 225 V HN 0.881 nan 8.190 nan 0.000 0.443 226 G N 1.127 109.971 108.800 0.074 0.000 2.498 226 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.245 226 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.245 226 G C -0.753 174.237 174.900 0.150 0.000 1.204 226 G CA 0.281 45.533 45.100 0.254 0.000 0.933 226 G HN 1.213 nan 8.290 nan 0.000 0.574 227 D N 1.755 122.242 120.400 0.143 0.000 2.435 227 D HA 0.383 5.023 4.640 -0.000 0.000 0.230 227 D C 0.917 177.255 176.300 0.063 0.000 1.215 227 D CA 0.089 54.142 54.000 0.090 0.000 0.947 227 D CB 0.071 40.919 40.800 0.079 0.000 1.048 227 D HN 0.521 nan 8.370 nan 0.000 0.512 228 I N 1.366 121.965 120.570 0.048 0.000 2.662 228 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 228 I C 1.270 177.403 176.117 0.027 0.000 1.161 228 I CA -0.195 61.123 61.300 0.030 0.000 1.415 228 I CB 0.330 38.343 38.000 0.022 0.000 1.385 228 I HN 0.403 nan 8.210 nan 0.000 0.552 229 A N 4.665 127.498 122.820 0.022 0.000 2.624 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.302 229 A C 0.913 178.510 177.584 0.021 0.000 1.504 229 A CA 0.843 52.891 52.037 0.018 0.000 0.804 229 A CB -2.034 16.974 19.000 0.013 0.000 1.020 229 A HN 0.946 nan 8.150 nan 0.000 0.444 230 S N -0.970 114.747 115.700 0.027 0.000 2.544 230 S HA 0.259 4.729 4.470 -0.000 0.000 0.290 230 S C 0.819 175.431 174.600 0.021 0.000 1.276 230 S CA 0.363 58.579 58.200 0.027 0.000 1.075 230 S CB 0.877 64.096 63.200 0.033 0.000 0.849 230 S HN 0.533 nan 8.310 nan 0.000 0.494 231 K N 2.221 122.632 120.400 0.018 0.000 2.418 231 K HA 0.063 4.383 4.320 -0.000 0.000 0.195 231 K C 0.711 177.320 176.600 0.015 0.000 1.035 231 K CA 0.502 56.797 56.287 0.015 0.000 1.003 231 K CB -0.143 32.365 32.500 0.012 0.000 0.793 231 K HN 0.895 nan 8.250 nan 0.000 0.494 232 R N -1.326 119.185 120.500 0.017 0.000 3.012 232 R HA 0.147 4.487 4.340 -0.000 0.000 0.287 232 R C -1.292 175.020 176.300 0.020 0.000 0.990 232 R CA -0.848 55.262 56.100 0.017 0.000 0.839 232 R CB 0.404 30.712 30.300 0.014 0.000 1.317 232 R HN -0.016 nan 8.270 nan 0.000 0.518 233 T N -2.053 112.513 114.554 0.019 0.000 2.804 233 T HA 0.846 5.196 4.350 -0.000 0.000 0.290 233 T C 0.652 175.362 174.700 0.018 0.000 1.099 233 T CA -0.240 61.873 62.100 0.021 0.000 1.011 233 T CB 1.400 70.282 68.868 0.024 0.000 1.291 233 T HN 1.784 nan 8.240 nan 0.000 0.523 234 G N 0.799 109.610 108.800 0.018 0.000 2.642 234 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.231 234 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.231 234 G C 0.126 175.035 174.900 0.015 0.000 1.338 234 G CA 0.185 45.294 45.100 0.015 0.000 0.883 234 G HN 0.955 nan 8.290 nan 0.000 0.570 235 R N -0.058 120.449 120.500 0.013 0.000 2.507 235 R HA 0.337 4.677 4.340 -0.000 0.000 0.230 235 R C 1.573 177.879 176.300 0.010 0.000 0.897 235 R CA 0.258 56.365 56.100 0.012 0.000 1.006 235 R CB 0.497 30.804 30.300 0.012 0.000 1.341 235 R HN 1.000 nan 8.270 nan 0.000 0.604 236 G N 1.212 110.018 108.800 0.009 0.000 2.559 236 G HA2 0.336 4.296 3.960 -0.000 0.000 0.235 236 G HA3 0.336 4.296 3.960 -0.000 0.000 0.235 236 G C 0.535 175.440 174.900 0.008 0.000 1.266 236 G CA 0.577 45.682 45.100 0.008 0.000 0.847 236 G HN 0.370 nan 8.290 nan 0.000 0.583 237 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