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 1i3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAGIDEAGK GCVIGPLVVA GVAcSDEDRL RKLGVKDSKK LSQGRREELA DATA SEQUENCE EEIRKIcRTE VLKVSPENLD ERMAAKTINE ILKECYAEII LRLKPEIAYV DATA SEQUENCE DSPDVIPERL SRELEEITGL RVVAEHKADE KYPLVAAASI IAKVEREREI DATA SEQUENCE ERLKEKFGDF GSGYASDPRT REVLKEWIAS GRIPSCVRMR WKTVSNLRQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 0.222 120.654 120.400 0.053 0.000 2.221 2 K HA 0.915 5.235 4.320 0.000 0.000 0.243 2 K C -1.197 175.448 176.600 0.076 0.000 0.968 2 K CA -0.723 55.621 56.287 0.094 0.000 0.846 2 K CB 2.310 34.896 32.500 0.144 0.000 1.141 2 K HN 0.654 nan 8.250 nan 0.000 0.434 3 A N 0.494 123.374 122.820 0.100 0.000 2.498 3 A HA 0.808 5.128 4.320 0.000 0.000 0.298 3 A C -0.890 176.739 177.584 0.075 0.000 1.075 3 A CA -0.729 51.343 52.037 0.059 0.000 0.714 3 A CB 1.849 20.863 19.000 0.023 0.000 1.299 3 A HN 0.705 nan 8.150 nan 0.000 0.407 4 G N 0.068 108.883 108.800 0.025 0.000 2.513 4 G HA2 0.624 4.584 3.960 0.000 0.000 0.317 4 G HA3 0.624 4.584 3.960 0.000 0.000 0.317 4 G C -1.313 173.572 174.900 -0.025 0.000 1.277 4 G CA -0.362 44.739 45.100 0.002 0.000 0.955 4 G HN 0.534 nan 8.290 nan 0.000 0.484 5 I N 1.425 121.945 120.570 -0.083 0.000 2.647 5 I HA 0.605 4.775 4.170 0.000 0.000 0.295 5 I C -0.567 175.473 176.117 -0.129 0.000 1.078 5 I CA -0.614 60.620 61.300 -0.109 0.000 1.048 5 I CB 2.548 40.417 38.000 -0.218 0.000 1.239 5 I HN 0.433 nan 8.210 nan 0.000 0.421 6 D N 2.261 122.684 120.400 0.040 0.000 2.838 6 D HA 0.587 5.227 4.640 0.000 0.000 0.334 6 D C -1.574 174.885 176.300 0.265 0.000 1.315 6 D CA -0.238 53.846 54.000 0.139 0.000 0.917 6 D CB 2.023 42.871 40.800 0.079 0.000 1.435 6 D HN 0.583 nan 8.370 nan 0.000 0.517 7 E N -0.601 119.726 120.200 0.211 0.000 2.449 7 E HA 0.807 5.157 4.350 0.000 0.000 0.278 7 E C -1.792 174.872 176.600 0.108 0.000 0.992 7 E CA -1.015 55.476 56.400 0.152 0.000 0.807 7 E CB 1.405 31.178 29.700 0.122 0.000 1.350 7 E HN 0.433 nan 8.360 nan 0.000 0.462 8 A N -0.096 122.774 122.820 0.084 0.000 2.455 8 A HA 0.737 5.057 4.320 0.000 0.000 0.300 8 A C 0.577 178.197 177.584 0.061 0.000 1.040 8 A CA -0.360 51.731 52.037 0.089 0.000 0.697 8 A CB 0.980 20.030 19.000 0.083 0.000 1.265 8 A HN 1.861 nan 8.150 nan 0.000 0.407 9 G N 1.142 109.991 108.800 0.081 0.000 2.141 9 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 9 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 9 G C 0.993 175.843 174.900 -0.084 0.000 0.982 9 G CA 0.818 45.886 45.100 -0.053 0.000 0.662 9 G HN 0.905 nan 8.290 nan 0.000 0.527 10 K N 0.205 120.628 120.400 0.038 0.000 2.063 10 K HA -0.049 4.271 4.320 0.000 0.000 0.208 10 K C 2.454 179.156 176.600 0.170 0.000 1.048 10 K CA 1.775 58.117 56.287 0.092 0.000 0.928 10 K CB -0.515 32.062 32.500 0.127 0.000 0.713 10 K HN 0.468 nan 8.250 nan 0.000 0.442 11 G N 0.140 109.047 108.800 0.178 0.000 2.985 11 G HA2 0.014 3.974 3.960 0.000 0.000 0.209 11 G HA3 0.014 3.974 3.960 0.000 0.000 0.209 11 G C 0.271 175.131 174.900 -0.068 0.000 1.165 11 G CA -0.348 44.930 45.100 0.296 0.000 0.776 11 G HN 0.238 nan 8.290 nan 0.000 0.541 12 C N 0.243 119.189 119.300 -0.589 0.000 2.656 12 C HA 0.296 4.756 4.460 0.000 0.000 0.391 12 C C 2.143 176.502 174.990 -1.052 0.000 1.300 12 C CA -0.181 58.296 59.018 -0.903 0.000 2.302 12 C CB 1.356 28.558 27.740 -0.896 0.000 2.655 12 C HN 0.342 nan 8.230 nan 0.000 0.656 13 V N -0.086 119.369 119.914 -0.765 0.000 3.307 13 V HA 0.349 4.469 4.120 0.000 0.000 0.253 13 V C 0.400 176.183 176.094 -0.518 0.000 1.149 13 V CA 0.942 62.790 62.300 -0.753 0.000 1.112 13 V CB -0.575 31.069 31.823 -0.298 0.000 0.777 13 V HN 0.718 nan 8.190 nan 0.000 0.464 14 I N 0.999 121.305 120.570 -0.442 0.000 2.569 14 I HA 0.796 4.966 4.170 0.000 0.000 0.296 14 I C 0.534 176.455 176.117 -0.327 0.000 1.028 14 I CA -0.072 61.010 61.300 -0.364 0.000 1.082 14 I CB 1.617 39.386 38.000 -0.385 0.000 1.264 14 I HN 0.416 nan 8.210 nan 0.000 0.429 15 G N 5.506 114.145 108.800 -0.267 0.000 2.712 15 G HA2 -0.086 3.874 3.960 0.000 0.000 0.683 15 G HA3 -0.086 3.874 3.960 0.000 0.000 0.683 15 G C -3.158 171.638 174.900 -0.173 0.000 1.320 15 G CA -1.019 43.979 45.100 -0.170 0.000 0.847 15 G HN 0.456 nan 8.290 nan 0.000 0.553 16 P HA 0.556 nan 4.420 nan 0.000 0.278 16 P C -0.544 176.701 177.300 -0.092 0.000 1.266 16 P CA -0.629 62.418 63.100 -0.088 0.000 0.807 16 P CB 1.482 33.157 31.700 -0.042 0.000 1.094 17 L N 1.573 122.754 121.223 -0.069 0.000 2.275 17 L HA 0.408 4.748 4.340 0.000 0.000 0.288 17 L C -0.956 175.901 176.870 -0.022 0.000 1.046 17 L CA -0.457 54.353 54.840 -0.050 0.000 0.805 17 L CB 1.020 43.055 42.059 -0.040 0.000 1.193 17 L HN 0.049 nan 8.230 nan 0.000 0.426 18 V N 5.808 125.721 119.914 -0.002 0.000 2.448 18 V HA 0.596 4.716 4.120 0.000 0.000 0.295 18 V C -0.549 175.568 176.094 0.040 0.000 1.025 18 V CA -0.649 61.661 62.300 0.018 0.000 0.859 18 V CB 1.848 33.687 31.823 0.027 0.000 0.988 18 V HN 0.550 nan 8.190 nan 0.000 0.431 19 V N 3.581 123.524 119.914 0.049 0.000 2.531 19 V HA 0.917 5.037 4.120 0.000 0.000 0.301 19 V C 0.092 176.245 176.094 0.097 0.000 1.034 19 V CA -0.409 61.948 62.300 0.095 0.000 0.865 19 V CB 1.685 33.559 31.823 0.084 0.000 0.995 19 V HN 1.039 nan 8.190 nan 0.000 0.424 20 A N 3.132 126.020 122.820 0.112 0.000 2.435 20 A HA 0.987 5.307 4.320 0.000 0.000 0.304 20 A C -0.114 177.513 177.584 0.071 0.000 1.064 20 A CA -0.229 51.855 52.037 0.079 0.000 0.727 20 A CB 2.065 21.101 19.000 0.059 0.000 1.284 20 A HN 1.155 nan 8.150 nan 0.000 0.415 21 G N -0.362 108.468 108.800 0.051 0.000 2.482 21 G HA2 0.602 4.562 3.960 0.000 0.000 0.317 21 G HA3 0.602 4.562 3.960 0.000 0.000 0.317 21 G C -1.483 173.432 174.900 0.025 0.000 1.241 21 G CA -0.533 44.586 45.100 0.032 0.000 0.967 21 G HN 1.001 nan 8.290 nan 0.000 0.482 22 V N 0.450 120.375 119.914 0.018 0.000 2.638 22 V HA 0.792 4.912 4.120 0.000 0.000 0.306 22 V C -0.089 176.015 176.094 0.016 0.000 1.052 22 V CA -0.729 61.581 62.300 0.017 0.000 0.885 22 V CB 1.630 33.463 31.823 0.016 0.000 0.999 22 V HN 1.226 nan 8.190 nan 0.000 0.424 23 A N 3.769 126.598 122.820 0.015 0.000 2.353 23 A HA 0.783 5.103 4.320 0.000 0.000 0.299 23 A C -0.713 176.879 177.584 0.014 0.000 1.089 23 A CA -0.367 51.680 52.037 0.016 0.000 0.736 23 A CB 1.112 20.122 19.000 0.017 0.000 1.195 23 A HN 0.854 nan 8.150 nan 0.000 0.447 24 c N 1.426 120.034 118.600 0.013 0.000 2.507 24 c HA 0.615 5.185 4.570 0.000 0.000 0.319 24 c C 1.843 175.939 174.090 0.011 0.000 1.208 24 c CA 0.042 56.377 56.329 0.010 0.000 1.619 24 c CB 1.506 44.020 42.510 0.007 0.000 2.230 24 c HN 1.028 nan 8.230 nan 0.000 0.492 25 S N -0.407 115.299 115.700 0.009 0.000 2.470 25 S HA -0.034 4.436 4.470 0.000 0.000 0.225 25 S C 0.199 174.804 174.600 0.008 0.000 1.006 25 S CA 1.021 59.227 58.200 0.009 0.000 0.934 25 S CB -0.094 63.111 63.200 0.008 0.000 0.778 25 S HN 0.836 nan 8.310 nan 0.000 0.517 26 D N 1.128 121.532 120.400 0.006 0.000 2.432 26 D HA 0.274 4.914 4.640 0.000 0.000 0.265 26 D C 0.403 176.704 176.300 0.002 0.000 1.160 26 D CA -0.256 53.746 54.000 0.004 0.000 0.911 26 D CB 1.227 42.029 40.800 0.003 0.000 1.052 26 D HN 0.348 nan 8.370 nan 0.000 0.508 27 E N 1.887 122.087 120.200 0.001 0.000 2.204 27 E HA -0.193 4.157 4.350 0.000 0.000 0.194 27 E C 0.895 177.492 176.600 -0.006 0.000 0.989 27 E CA 0.834 57.232 56.400 -0.004 0.000 0.824 27 E CB 0.413 30.108 29.700 -0.007 0.000 0.756 27 E HN 0.424 nan 8.360 nan 0.000 0.477 28 D N 0.060 120.458 120.400 -0.004 0.000 2.123 28 D HA -0.139 4.501 4.640 0.000 0.000 0.200 28 D C 2.047 178.344 176.300 -0.004 0.000 0.976 28 D CA 0.869 54.866 54.000 -0.005 0.000 0.831 28 D CB 0.028 40.825 40.800 -0.004 0.000 0.974 28 D HN -0.014 nan 8.370 nan 0.000 0.469 29 R N -0.503 119.995 120.500 -0.002 0.000 2.120 29 R HA -0.118 4.222 4.340 0.000 0.000 0.234 29 R C 2.157 178.456 176.300 -0.002 0.000 1.123 29 R CA 0.864 56.964 56.100 -0.001 0.000 0.975 29 R CB -0.308 29.992 30.300 0.000 0.000 0.866 29 R HN 0.262 nan 8.270 nan 0.000 0.446 30 L N 1.010 122.231 121.223 -0.002 0.000 2.056 30 L HA -0.118 4.222 4.340 0.000 0.000 0.207 30 L C 2.040 178.907 176.870 -0.004 0.000 1.078 30 L CA 1.701 56.540 54.840 -0.002 0.000 0.749 30 L CB -0.249 41.809 42.059 -0.002 0.000 0.901 30 L HN 0.047 nan 8.230 nan 0.000 0.433 31 R N -0.405 120.091 120.500 -0.007 0.000 2.115 31 R HA -0.127 4.213 4.340 0.000 0.000 0.230 31 R C 2.134 178.429 176.300 -0.008 0.000 1.111 31 R CA 1.396 57.490 56.100 -0.010 0.000 0.976 31 R CB -0.317 29.974 30.300 -0.014 0.000 0.870 31 R HN 0.377 nan 8.270 nan 0.000 0.445 32 K N 0.685 121.081 120.400 -0.006 0.000 2.280 32 K HA -0.082 4.238 4.320 0.000 0.000 0.202 32 K C 1.780 178.378 176.600 -0.004 0.000 1.047 32 K CA 0.866 57.150 56.287 -0.005 0.000 0.942 32 K CB -0.038 32.460 32.500 -0.004 0.000 0.739 32 K HN 0.198 nan 8.250 nan 0.000 0.457 33 L N -0.134 121.088 121.223 -0.003 0.000 2.478 33 L HA 0.011 4.351 4.340 0.000 0.000 0.223 33 L C 1.001 177.870 176.870 -0.002 0.000 1.140 33 L CA 0.493 55.332 54.840 -0.001 0.000 0.842 33 L CB -0.283 41.777 42.059 0.000 0.000 0.953 33 L HN 0.449 nan 8.230 nan 0.000 0.452 34 G N 0.057 108.854 108.800 -0.004 0.000 2.171 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.238 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.238 34 G C 0.841 175.739 174.900 -0.004 0.000 1.039 34 G CA 0.397 45.494 45.100 -0.005 0.000 0.759 34 G HN 0.252 nan 8.290 nan 0.000 0.501 35 V N -1.612 118.300 119.914 -0.003 0.000 2.490 35 V HA -0.042 4.078 4.120 0.000 0.000 0.250 35 V C 2.517 178.609 176.094 -0.003 0.000 1.061 35 V CA 2.732 65.032 62.300 -0.001 0.000 1.064 35 V CB -0.492 31.331 31.823 0.001 0.000 0.670 35 V HN 0.521 nan 8.190 nan 0.000 0.461 36 K N 2.184 122.578 120.400 -0.009 0.000 2.103 36 K HA -0.232 4.088 4.320 0.000 0.000 0.207 36 K C 1.103 177.696 176.600 -0.011 0.000 1.048 36 K CA 2.181 58.460 56.287 -0.014 0.000 0.930 36 K CB -0.288 32.199 32.500 -0.022 0.000 0.716 36 K HN 0.857 nan 8.250 nan 0.000 0.444 37 D N -0.696 119.699 120.400 -0.009 0.000 2.755 37 D HA 0.006 4.646 4.640 0.000 0.000 0.257 37 D C 0.685 176.983 176.300 -0.004 0.000 1.291 37 D CA -0.173 53.823 54.000 -0.007 0.000 0.836 37 D CB 0.979 41.774 40.800 -0.008 0.000 1.059 37 D HN 0.093 nan 8.370 nan 0.000 0.486 38 S N 0.013 115.713 115.700 -0.001 0.000 2.515 38 S HA -0.144 4.326 4.470 0.000 0.000 0.231 38 S C 1.637 176.238 174.600 0.002 0.000 0.987 38 S CA 0.134 58.335 58.200 0.002 0.000 0.936 38 S CB -0.196 63.007 63.200 0.005 0.000 0.766 38 S HN 0.190 nan 8.310 nan 0.000 0.528 39 K N 1.863 122.263 120.400 0.001 0.000 2.209 39 K HA -0.098 4.222 4.320 0.000 0.000 0.204 39 K C 2.107 178.705 176.600 -0.003 0.000 1.048 39 K CA 1.456 57.743 56.287 -0.000 0.000 0.940 39 K CB -0.151 32.348 32.500 -0.002 0.000 0.729 39 K HN 0.735 nan 8.250 nan 0.000 0.451 40 K N 0.608 121.006 120.400 -0.003 0.000 2.418 40 K HA 0.038 4.358 4.320 0.000 0.000 0.195 40 K C 0.495 177.093 176.600 -0.003 0.000 1.035 40 K CA 0.225 56.509 56.287 -0.004 0.000 1.003 40 K CB -0.056 32.441 32.500 -0.005 0.000 0.793 40 K HN -0.023 nan 8.250 nan 0.000 0.494 41 L N 2.893 124.115 121.223 -0.001 0.000 2.452 41 L HA 0.053 4.394 4.340 0.000 0.000 0.267 41 L C 0.752 177.622 176.870 0.000 0.000 1.188 41 L CA -0.574 54.267 54.840 0.000 0.000 0.821 41 L CB 0.843 42.903 42.059 0.002 0.000 1.102 41 L HN 0.274 nan 8.230 nan 0.000 0.470 42 S N 0.601 116.301 115.700 0.000 0.000 2.655 42 S HA 0.058 4.528 4.470 0.000 0.000 0.265 42 S C 0.663 175.266 174.600 0.004 0.000 1.240 42 S CA -0.494 57.706 58.200 0.000 0.000 0.986 42 S CB 1.255 64.454 63.200 -0.001 0.000 0.985 42 S HN 0.719 nan 8.310 nan 0.000 0.562 43 Q N 0.579 120.382 119.800 0.005 0.000 2.084 43 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 43 Q C 2.028 178.033 176.000 0.008 0.000 0.978 43 Q CA 1.839 57.647 55.803 0.009 0.000 0.844 43 Q CB -1.118 27.625 28.738 0.009 0.000 0.898 43 Q HN 0.969 nan 8.270 nan 0.000 0.426 44 G N 0.220 109.023 108.800 0.005 0.000 2.408 44 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 44 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 44 G C 1.501 176.404 174.900 0.005 0.000 1.150 44 G CA 0.199 45.301 45.100 0.004 0.000 0.776 44 G HN 0.132 nan 8.290 nan 0.000 0.542 45 R N 0.131 120.633 120.500 0.004 0.000 2.090 45 R HA 0.085 4.425 4.340 0.000 0.000 0.228 45 R C 2.473 178.777 176.300 0.006 0.000 1.110 45 R CA 0.891 56.993 56.100 0.004 0.000 0.973 45 R CB -0.608 29.693 30.300 0.002 0.000 0.869 45 R HN 0.386 nan 8.270 nan 0.000 0.440 46 R N 1.062 121.566 120.500 0.007 0.000 2.092 46 R HA -0.119 4.221 4.340 0.000 0.000 0.231 46 R C 2.012 178.319 176.300 0.012 0.000 1.119 46 R CA 1.658 57.764 56.100 0.010 0.000 0.970 46 R CB -0.068 30.240 30.300 0.013 0.000 0.864 46 R HN 0.264 nan 8.270 nan 0.000 0.440 47 E N 0.340 120.547 120.200 0.012 0.000 2.106 47 E HA -0.211 4.139 4.350 0.000 0.000 0.192 47 E C 1.466 178.072 176.600 0.010 0.000 0.984 47 E CA 1.427 57.835 56.400 0.012 0.000 0.806 47 E CB 0.125 29.832 29.700 0.012 0.000 0.750 47 E HN 0.470 nan 8.360 nan 0.000 0.458 48 E N 0.176 120.381 120.200 0.008 0.000 2.106 48 E HA -0.181 4.169 4.350 0.000 0.000 0.192 48 E C 2.097 178.701 176.600 0.007 0.000 0.984 48 E CA 0.774 57.178 56.400 0.007 0.000 0.806 48 E CB -0.064 29.639 29.700 0.005 0.000 0.750 48 E HN 0.205 nan 8.360 nan 0.000 0.458 49 L N 0.948 122.176 121.223 0.007 0.000 2.083 49 L HA -0.082 4.258 4.340 0.000 0.000 0.209 49 L C 2.136 179.012 176.870 0.009 0.000 1.083 49 L CA 1.798 56.642 54.840 0.007 0.000 0.752 49 L CB -0.568 41.495 42.059 0.007 0.000 0.899 49 L HN 0.029 nan 8.230 nan 0.000 0.433 50 A N -0.883 121.944 122.820 0.012 0.000 1.902 50 A HA -0.162 4.158 4.320 0.000 0.000 0.217 50 A C 2.148 179.739 177.584 0.012 0.000 1.181 50 A CA 1.584 53.630 52.037 0.014 0.000 0.623 50 A CB -0.519 18.491 19.000 0.017 0.000 0.818 50 A HN 0.498 nan 8.150 nan 0.000 0.443 51 E N 0.126 120.332 120.200 0.011 0.000 2.077 51 E HA -0.157 4.193 4.350 0.000 0.000 0.193 51 E C 1.966 178.570 176.600 0.008 0.000 0.989 51 E CA 1.095 57.500 56.400 0.009 0.000 0.800 51 E CB -0.323 29.382 29.700 0.008 0.000 0.746 51 E HN 0.588 nan 8.360 nan 0.000 0.452 52 E N 0.591 120.796 120.200 0.007 0.000 2.110 52 E HA -0.123 4.227 4.350 0.000 0.000 0.193 52 E C 2.350 178.954 176.600 0.007 0.000 0.988 52 E CA 0.500 56.904 56.400 0.006 0.000 0.804 52 E CB -0.285 29.418 29.700 0.005 0.000 0.745 52 E HN 0.354 nan 8.360 nan 0.000 0.458 53 I N 0.682 121.257 120.570 0.008 0.000 2.179 53 I HA -0.262 3.908 4.170 0.000 0.000 0.242 53 I C 2.511 178.634 176.117 0.010 0.000 1.088 53 I CA 1.071 62.376 61.300 0.009 0.000 1.357 53 I CB -0.263 37.744 38.000 0.011 0.000 1.051 53 I HN -0.006 nan 8.210 nan 0.000 0.409 54 R N 0.733 121.239 120.500 0.011 0.000 2.200 54 R HA -0.140 4.200 4.340 0.000 0.000 0.234 54 R C 2.135 178.441 176.300 0.009 0.000 1.127 54 R CA 0.863 56.969 56.100 0.011 0.000 0.989 54 R CB -0.148 30.159 30.300 0.011 0.000 0.869 54 R HN 0.323 nan 8.270 nan 0.000 0.459 55 K N 0.625 121.030 120.400 0.008 0.000 2.155 55 K HA -0.064 4.256 4.320 0.000 0.000 0.203 55 K C 1.933 178.537 176.600 0.006 0.000 1.052 55 K CA 1.072 57.363 56.287 0.007 0.000 0.948 55 K CB 0.162 32.666 32.500 0.006 0.000 0.728 55 K HN 0.397 nan 8.250 nan 0.000 0.448 56 I N -3.715 116.859 120.570 0.006 0.000 4.154 56 I HA 0.218 4.388 4.170 0.000 0.000 0.334 56 I C -0.076 176.045 176.117 0.007 0.000 1.371 56 I CA -0.508 60.795 61.300 0.006 0.000 1.110 56 I CB 0.485 38.488 38.000 0.005 0.000 1.085 56 I HN -0.226 nan 8.210 nan 0.000 0.398 57 c N 0.764 119.369 118.600 0.008 0.000 2.898 57 c HA 0.515 5.085 4.570 0.000 0.000 0.304 57 c C 0.076 174.173 174.090 0.011 0.000 1.237 57 c CA -0.835 55.500 56.329 0.009 0.000 1.529 57 c CB 2.082 44.598 42.510 0.010 0.000 2.021 57 c HN 0.419 nan 8.230 nan 0.000 0.474 58 R N 1.242 121.749 120.500 0.012 0.000 2.490 58 R HA 0.564 4.904 4.340 0.000 0.000 0.280 58 R C -0.233 176.076 176.300 0.015 0.000 1.077 58 R CA 0.457 56.565 56.100 0.012 0.000 1.065 58 R CB 0.753 31.061 30.300 0.012 0.000 1.003 58 R HN 0.978 nan 8.270 nan 0.000 0.470 59 T N 0.465 115.029 114.554 0.016 0.000 2.893 59 T HA 0.440 4.790 4.350 0.000 0.000 0.293 59 T C -0.941 173.771 174.700 0.021 0.000 1.027 59 T CA -1.044 61.068 62.100 0.019 0.000 0.988 59 T CB 2.145 71.024 68.868 0.019 0.000 1.043 59 T HN 0.427 nan 8.240 nan 0.000 0.461 60 E N 1.809 122.025 120.200 0.026 0.000 2.260 60 E HA 0.558 4.908 4.350 0.000 0.000 0.266 60 E C -1.148 175.473 176.600 0.035 0.000 0.887 60 E CA -0.621 55.796 56.400 0.028 0.000 0.777 60 E CB 2.457 32.174 29.700 0.028 0.000 1.205 60 E HN 0.612 nan 8.360 nan 0.000 0.414 61 V N 3.529 123.462 119.914 0.032 0.000 2.628 61 V HA 0.545 4.665 4.120 0.000 0.000 0.306 61 V C -0.213 175.899 176.094 0.031 0.000 1.045 61 V CA -0.900 61.421 62.300 0.035 0.000 0.905 61 V CB 2.270 34.111 31.823 0.030 0.000 0.997 61 V HN 0.537 nan 8.190 nan 0.000 0.436 62 L N 4.100 125.344 121.223 0.034 0.000 2.410 62 L HA 0.677 5.017 4.340 0.000 0.000 0.270 62 L C -0.858 176.022 176.870 0.017 0.000 0.983 62 L CA -0.442 54.413 54.840 0.025 0.000 0.822 62 L CB 1.844 43.921 42.059 0.030 0.000 1.285 62 L HN 0.628 nan 8.230 nan 0.000 0.409 63 K N 4.305 124.710 120.400 0.009 0.000 2.345 63 K HA 0.637 4.957 4.320 0.000 0.000 0.255 63 K C -1.505 175.092 176.600 -0.006 0.000 0.934 63 K CA -0.732 55.556 56.287 0.002 0.000 0.801 63 K CB 2.744 35.246 32.500 0.004 0.000 1.137 63 K HN 0.308 nan 8.250 nan 0.000 0.424 64 V N 2.441 122.346 119.914 -0.015 0.000 2.378 64 V HA 0.202 4.322 4.120 0.000 0.000 0.288 64 V C 0.150 176.226 176.094 -0.030 0.000 1.016 64 V CA -0.853 61.436 62.300 -0.018 0.000 0.840 64 V CB 1.263 33.075 31.823 -0.018 0.000 0.994 64 V HN 0.955 nan 8.190 nan 0.000 0.431 65 S N 5.275 120.959 115.700 -0.027 0.000 2.600 65 S HA 0.314 4.784 4.470 0.000 0.000 0.265 65 S C -1.721 172.848 174.600 -0.051 0.000 1.325 65 S CA -0.787 57.389 58.200 -0.039 0.000 1.002 65 S CB 1.132 64.315 63.200 -0.029 0.000 0.921 65 S HN 0.484 nan 8.310 nan 0.000 0.554 66 P HA -0.124 nan 4.420 nan 0.000 0.215 66 P C 1.528 178.798 177.300 -0.049 0.000 1.157 66 P CA 1.402 64.448 63.100 -0.089 0.000 0.868 66 P CB 0.011 31.632 31.700 -0.131 0.000 0.788 67 E N -0.250 119.921 120.200 -0.048 0.000 2.049 67 E HA -0.247 4.103 4.350 0.000 0.000 0.198 67 E C 1.708 178.299 176.600 -0.016 0.000 1.007 67 E CA 1.561 57.942 56.400 -0.032 0.000 0.809 67 E CB -0.500 29.181 29.700 -0.032 0.000 0.749 67 E HN 0.296 nan 8.360 nan 0.000 0.450 68 N N -0.147 118.544 118.700 -0.015 0.000 2.244 68 N HA -0.105 4.635 4.740 0.000 0.000 0.183 68 N C 1.998 177.510 175.510 0.004 0.000 1.016 68 N CA 0.469 53.515 53.050 -0.006 0.000 0.866 68 N CB 0.021 38.503 38.487 -0.009 0.000 0.980 68 N HN 0.163 nan 8.380 nan 0.000 0.430 69 L N 0.902 122.129 121.223 0.007 0.000 2.056 69 L HA -0.154 4.186 4.340 0.000 0.000 0.207 69 L C 1.674 178.579 176.870 0.059 0.000 1.078 69 L CA 0.996 55.858 54.840 0.037 0.000 0.749 69 L CB -0.261 41.823 42.059 0.043 0.000 0.901 69 L HN 0.113 nan 8.230 nan 0.000 0.433 70 D N -0.107 120.321 120.400 0.047 0.000 2.144 70 D HA -0.176 4.464 4.640 0.000 0.000 0.199 70 D C 2.107 178.423 176.300 0.027 0.000 0.984 70 D CA 1.066 55.095 54.000 0.049 0.000 0.834 70 D CB 0.036 40.854 40.800 0.031 0.000 0.955 70 D HN 0.364 nan 8.370 nan 0.000 0.465 71 E N 0.290 120.499 120.200 0.014 0.000 2.051 71 E HA -0.113 4.237 4.350 0.000 0.000 0.192 71 E C 2.200 178.804 176.600 0.007 0.000 0.991 71 E CA 0.756 57.160 56.400 0.007 0.000 0.799 71 E CB 0.066 29.767 29.700 0.001 0.000 0.748 71 E HN 0.195 nan 8.360 nan 0.000 0.449 72 R N -0.005 120.501 120.500 0.010 0.000 2.148 72 R HA 0.036 4.376 4.340 0.000 0.000 0.223 72 R C 2.092 178.396 176.300 0.008 0.000 1.088 72 R CA 0.824 56.928 56.100 0.007 0.000 0.985 72 R CB -0.077 30.227 30.300 0.007 0.000 0.880 72 R HN 0.182 nan 8.270 nan 0.000 0.451 73 M N 0.154 119.765 119.600 0.017 0.000 2.686 73 M HA 0.021 4.501 4.480 0.000 0.000 0.246 73 M C 1.998 178.294 176.300 -0.008 0.000 1.096 73 M CA 0.534 55.839 55.300 0.008 0.000 1.076 73 M CB 0.113 32.729 32.600 0.026 0.000 1.504 73 M HN 0.228 nan 8.290 nan 0.000 0.524 74 A N 0.200 123.018 122.820 -0.004 0.000 1.929 74 A HA 0.104 4.424 4.320 0.000 0.000 0.216 74 A C 2.134 179.711 177.584 -0.012 0.000 1.176 74 A CA 1.718 53.749 52.037 -0.009 0.000 0.628 74 A CB -0.341 18.656 19.000 -0.005 0.000 0.816 74 A HN 0.478 nan 8.150 nan 0.000 0.444 75 A N -1.616 121.198 122.820 -0.010 0.000 2.343 75 A HA 0.430 4.750 4.320 0.000 0.000 0.223 75 A C 0.634 178.211 177.584 -0.013 0.000 1.214 75 A CA 0.038 52.068 52.037 -0.011 0.000 0.900 75 A CB 0.293 19.289 19.000 -0.008 0.000 0.942 75 A HN 0.363 nan 8.150 nan 0.000 0.507 76 K N -0.206 120.186 120.400 -0.014 0.000 2.536 76 K HA 0.446 4.766 4.320 0.000 0.000 0.269 76 K C -0.635 175.950 176.600 -0.025 0.000 0.965 76 K CA -0.401 55.876 56.287 -0.017 0.000 0.860 76 K CB 1.850 34.343 32.500 -0.012 0.000 1.423 76 K HN 0.215 nan 8.250 nan 0.000 0.438 77 T N -1.434 113.103 114.554 -0.029 0.000 2.849 77 T HA 0.165 4.515 4.350 0.000 0.000 0.284 77 T C 1.232 175.914 174.700 -0.031 0.000 1.004 77 T CA -0.594 61.480 62.100 -0.044 0.000 1.021 77 T CB 0.680 69.523 68.868 -0.042 0.000 1.013 77 T HN 0.528 nan 8.240 nan 0.000 0.527 78 I N 1.343 121.890 120.570 -0.038 0.000 2.286 78 I HA -0.109 4.061 4.170 0.000 0.000 0.248 78 I C 1.890 178.006 176.117 -0.000 0.000 1.115 78 I CA 1.431 62.738 61.300 0.011 0.000 1.392 78 I CB -0.873 37.160 38.000 0.055 0.000 1.065 78 I HN 0.623 nan 8.210 nan 0.000 0.418 79 N N 0.813 119.509 118.700 -0.007 0.000 2.166 79 N HA -0.175 4.565 4.740 0.000 0.000 0.186 79 N C 1.751 177.245 175.510 -0.025 0.000 1.019 79 N CA 1.497 54.543 53.050 -0.007 0.000 0.856 79 N CB -0.248 38.248 38.487 0.015 0.000 0.993 79 N HN 0.554 nan 8.380 nan 0.000 0.426 80 E N 0.261 120.449 120.200 -0.020 0.000 2.107 80 E HA -0.003 4.347 4.350 0.000 0.000 0.191 80 E C 1.897 178.476 176.600 -0.036 0.000 0.982 80 E CA 0.427 56.816 56.400 -0.018 0.000 0.809 80 E CB -0.010 29.683 29.700 -0.011 0.000 0.756 80 E HN 0.343 nan 8.360 nan 0.000 0.459 81 I N 1.158 121.705 120.570 -0.038 0.000 2.286 81 I HA -0.258 3.912 4.170 0.000 0.000 0.248 81 I C 2.420 178.476 176.117 -0.102 0.000 1.115 81 I CA 0.774 62.047 61.300 -0.045 0.000 1.392 81 I CB -0.087 37.902 38.000 -0.019 0.000 1.065 81 I HN 0.179 nan 8.210 nan 0.000 0.418 82 L N 0.964 122.095 121.223 -0.154 0.000 1.994 82 L HA -0.260 4.080 4.340 0.000 0.000 0.208 82 L C 2.698 179.285 176.870 -0.472 0.000 1.071 82 L CA 1.683 56.308 54.840 -0.359 0.000 0.745 82 L CB -0.392 41.457 42.059 -0.351 0.000 0.892 82 L HN 0.235 nan 8.230 nan 0.000 0.431 83 K N 0.071 120.342 120.400 -0.215 0.000 2.113 83 K HA -0.290 4.030 4.320 0.000 0.000 0.208 83 K C 1.844 178.445 176.600 0.002 0.000 1.047 83 K CA 1.984 58.257 56.287 -0.024 0.000 0.928 83 K CB -0.080 32.442 32.500 0.037 0.000 0.716 83 K HN 0.341 nan 8.250 nan 0.000 0.446 84 E N -0.065 120.113 120.200 -0.038 0.000 2.051 84 E HA -0.194 4.156 4.350 0.000 0.000 0.192 84 E C 2.059 178.657 176.600 -0.003 0.000 0.991 84 E CA 1.748 58.142 56.400 -0.011 0.000 0.799 84 E CB -0.032 29.655 29.700 -0.021 0.000 0.748 84 E HN 0.446 nan 8.360 nan 0.000 0.449 85 C N -0.073 119.194 119.300 -0.055 0.000 2.429 85 C HA -0.122 4.338 4.460 0.000 0.000 0.277 85 C C 2.354 177.396 174.990 0.086 0.000 1.262 85 C CA 0.400 59.404 59.018 -0.024 0.000 1.733 85 C CB -1.140 26.546 27.740 -0.091 0.000 2.010 85 C HN 0.530 nan 8.230 nan 0.000 0.483 86 Y N 1.239 121.546 120.300 0.013 0.000 2.097 86 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 86 Y C 2.800 178.701 175.900 0.002 0.000 1.152 86 Y CA 0.924 59.029 58.100 0.008 0.000 1.136 86 Y CB -0.528 37.937 38.460 0.008 0.000 0.975 86 Y HN 0.298 nan 8.280 nan 0.000 0.498 87 A N 0.064 122.992 122.820 0.180 0.000 1.940 87 A HA -0.279 4.041 4.320 0.000 0.000 0.219 87 A C 2.029 179.652 177.584 0.064 0.000 1.176 87 A CA 1.965 54.056 52.037 0.091 0.000 0.631 87 A CB -0.776 18.262 19.000 0.063 0.000 0.814 87 A HN 0.582 nan 8.150 nan 0.000 0.446 88 E N -0.385 119.853 120.200 0.064 0.000 2.051 88 E HA -0.176 4.174 4.350 0.000 0.000 0.192 88 E C 1.830 178.459 176.600 0.048 0.000 0.991 88 E CA 1.339 57.766 56.400 0.045 0.000 0.799 88 E CB -0.127 29.595 29.700 0.037 0.000 0.748 88 E HN 0.511 nan 8.360 nan 0.000 0.449 89 I N 1.184 121.796 120.570 0.070 0.000 2.252 89 I HA -0.243 3.927 4.170 0.000 0.000 0.245 89 I C 2.453 178.595 176.117 0.041 0.000 1.102 89 I CA 1.104 62.441 61.300 0.062 0.000 1.385 89 I CB -0.879 37.176 38.000 0.091 0.000 1.064 89 I HN 0.269 nan 8.210 nan 0.000 0.414 90 I N 0.448 121.042 120.570 0.039 0.000 2.286 90 I HA -0.292 3.878 4.170 0.000 0.000 0.248 90 I C 2.434 178.557 176.117 0.009 0.000 1.115 90 I CA 1.278 62.584 61.300 0.011 0.000 1.392 90 I CB -0.229 37.771 38.000 -0.001 0.000 1.065 90 I HN 0.167 nan 8.210 nan 0.000 0.418 91 L N -0.082 121.151 121.223 0.017 0.000 2.395 91 L HA -0.082 4.258 4.340 0.000 0.000 0.218 91 L C 2.622 179.500 176.870 0.012 0.000 1.130 91 L CA 0.771 55.618 54.840 0.012 0.000 0.826 91 L CB -0.337 41.730 42.059 0.014 0.000 0.941 91 L HN 0.146 nan 8.230 nan 0.000 0.451 92 R N -0.210 120.300 120.500 0.016 0.000 2.062 92 R HA -0.029 4.311 4.340 0.000 0.000 0.226 92 R C 2.186 178.493 176.300 0.012 0.000 1.125 92 R CA 1.035 57.144 56.100 0.015 0.000 0.966 92 R CB -0.238 30.073 30.300 0.019 0.000 0.861 92 R HN 0.266 nan 8.270 nan 0.000 0.433 93 L N 0.890 122.121 121.223 0.012 0.000 2.217 93 L HA -0.039 4.301 4.340 0.000 0.000 0.211 93 L C 0.339 177.212 176.870 0.006 0.000 1.107 93 L CA 0.481 55.327 54.840 0.010 0.000 0.783 93 L CB -0.198 41.867 42.059 0.010 0.000 0.919 93 L HN 0.084 nan 8.230 nan 0.000 0.442 94 K N 0.167 120.568 120.400 0.003 0.000 3.490 94 K HA -0.158 4.162 4.320 0.000 0.000 0.273 94 K C -2.149 174.449 176.600 -0.003 0.000 0.916 94 K CA 0.296 56.582 56.287 -0.001 0.000 0.718 94 K CB -1.701 30.799 32.500 0.001 0.000 1.477 94 K HN 0.331 nan 8.250 nan 0.000 0.452 95 P HA 0.163 nan 4.420 nan 0.000 0.278 95 P C 0.674 177.968 177.300 -0.011 0.000 1.266 95 P CA -0.343 62.756 63.100 -0.003 0.000 0.807 95 P CB 0.732 32.432 31.700 0.000 0.000 1.094 96 E N -0.400 119.798 120.200 -0.003 0.000 2.072 96 E HA -0.007 4.343 4.350 0.000 0.000 0.190 96 E C 0.614 177.192 176.600 -0.037 0.000 0.982 96 E CA 0.861 57.255 56.400 -0.010 0.000 0.803 96 E CB 0.117 29.820 29.700 0.006 0.000 0.755 96 E HN 0.271 nan 8.360 nan 0.000 0.453 97 I N -0.201 120.342 120.570 -0.045 0.000 2.644 97 I HA 0.371 4.542 4.170 0.000 0.000 0.291 97 I C -1.818 174.193 176.117 -0.175 0.000 1.180 97 I CA -0.826 60.385 61.300 -0.147 0.000 1.040 97 I CB 1.758 39.649 38.000 -0.182 0.000 1.255 97 I HN -0.159 nan 8.210 nan 0.000 0.422 98 A N 7.336 129.996 122.820 -0.268 0.000 2.303 98 A HA 0.713 5.034 4.320 0.000 0.000 0.320 98 A C -1.861 175.489 177.584 -0.390 0.000 1.192 98 A CA -0.336 51.574 52.037 -0.212 0.000 0.821 98 A CB 0.461 19.375 19.000 -0.143 0.000 1.188 98 A HN 0.557 nan 8.150 nan 0.000 0.492 99 Y N 1.686 121.829 120.300 -0.261 0.000 2.328 99 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 99 Y C 0.492 176.197 175.900 -0.325 0.000 1.008 99 Y CA -0.506 57.361 58.100 -0.389 0.000 1.129 99 Y CB 1.816 39.871 38.460 -0.675 0.000 1.185 99 Y HN 0.663 nan 8.280 nan 0.000 0.476 100 V N 0.101 119.894 119.914 -0.202 0.000 2.876 100 V HA 0.481 4.601 4.120 0.000 0.000 0.312 100 V C -0.609 175.379 176.094 -0.178 0.000 1.085 100 V CA -1.103 61.016 62.300 -0.301 0.000 0.945 100 V CB 2.154 33.643 31.823 -0.556 0.000 1.017 100 V HN 0.770 nan 8.190 nan 0.000 0.428 101 D N 2.333 122.640 120.400 -0.156 0.000 2.389 101 D HA 0.158 4.798 4.640 0.000 0.000 0.247 101 D C -0.367 175.983 176.300 0.083 0.000 1.128 101 D CA 0.324 54.325 54.000 0.002 0.000 0.884 101 D CB 1.725 42.556 40.800 0.052 0.000 1.194 101 D HN 0.847 nan 8.370 nan 0.000 0.441 102 S N 3.700 119.463 115.700 0.104 0.000 2.438 102 S HA 0.377 4.847 4.470 0.000 0.000 0.316 102 S C -1.813 172.907 174.600 0.201 0.000 1.084 102 S CA -1.596 56.704 58.200 0.167 0.000 1.107 102 S CB 1.715 65.012 63.200 0.162 0.000 0.981 102 S HN 0.306 nan 8.310 nan 0.000 0.466 103 P HA -0.040 nan 4.420 nan 0.000 0.216 103 P C -0.372 177.101 177.300 0.289 0.000 1.150 103 P CA 1.103 64.321 63.100 0.196 0.000 0.837 103 P CB 0.088 31.872 31.700 0.139 0.000 0.786 104 D N -1.211 119.325 120.400 0.226 0.000 2.210 104 D HA 0.034 4.674 4.640 0.000 0.000 0.249 104 D C 1.618 177.999 176.300 0.134 0.000 1.062 104 D CA -0.210 53.881 54.000 0.152 0.000 0.891 104 D CB 1.716 42.565 40.800 0.081 0.000 1.186 104 D HN -0.133 nan 8.370 nan 0.000 0.432 105 V N 0.443 120.299 119.914 -0.097 0.000 2.380 105 V HA -0.163 3.957 4.120 0.000 0.000 0.251 105 V C 1.167 177.246 176.094 -0.025 0.000 1.063 105 V CA 1.140 63.300 62.300 -0.233 0.000 1.055 105 V CB -0.695 30.961 31.823 -0.280 0.000 0.657 105 V HN 0.405 nan 8.190 nan 0.000 0.455 106 I N 1.669 122.240 120.570 0.001 0.000 2.301 106 I HA 0.263 4.433 4.170 0.000 0.000 0.292 106 I C -1.661 174.486 176.117 0.051 0.000 1.046 106 I CA -1.669 59.645 61.300 0.024 0.000 1.282 106 I CB 1.392 39.398 38.000 0.011 0.000 1.409 106 I HN 0.105 nan 8.210 nan 0.000 0.484 107 P HA -0.036 nan 4.420 nan 0.000 0.226 107 P C 1.091 178.417 177.300 0.044 0.000 1.161 107 P CA 0.559 63.699 63.100 0.067 0.000 0.804 107 P CB 0.208 31.956 31.700 0.079 0.000 0.829 108 E N 0.832 121.052 120.200 0.033 0.000 2.086 108 E HA -0.276 4.074 4.350 0.000 0.000 0.205 108 E C 2.024 178.635 176.600 0.018 0.000 1.027 108 E CA 1.498 57.911 56.400 0.021 0.000 0.830 108 E CB -1.055 28.656 29.700 0.017 0.000 0.751 108 E HN 0.297 nan 8.360 nan 0.000 0.456 109 R N 0.478 120.992 120.500 0.023 0.000 2.080 109 R HA -0.141 4.199 4.340 0.000 0.000 0.236 109 R C 2.611 178.927 176.300 0.027 0.000 1.137 109 R CA 1.369 57.482 56.100 0.022 0.000 0.943 109 R CB -0.380 29.934 30.300 0.023 0.000 0.846 109 R HN 0.204 nan 8.270 nan 0.000 0.431 110 L N 0.713 121.960 121.223 0.040 0.000 2.042 110 L HA -0.141 4.199 4.340 0.000 0.000 0.210 110 L C 2.040 178.929 176.870 0.032 0.000 1.076 110 L CA 1.950 56.823 54.840 0.054 0.000 0.749 110 L CB -0.520 41.590 42.059 0.085 0.000 0.893 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 S N -0.480 115.228 115.700 0.013 0.000 2.359 111 S HA -0.195 4.275 4.470 0.000 0.000 0.224 111 S C 2.024 176.615 174.600 -0.015 0.000 1.035 111 S CA 1.405 59.596 58.200 -0.016 0.000 1.018 111 S CB -0.367 62.818 63.200 -0.025 0.000 0.876 111 S HN 0.448 nan 8.310 nan 0.000 0.448 112 R N 0.973 121.471 120.500 -0.004 0.000 2.070 112 R HA -0.095 4.245 4.340 0.000 0.000 0.232 112 R C 2.396 178.697 176.300 0.000 0.000 1.138 112 R CA 1.620 57.718 56.100 -0.004 0.000 0.936 112 R CB -0.424 29.877 30.300 0.001 0.000 0.839 112 R HN 0.525 nan 8.270 nan 0.000 0.429 113 E N 0.336 120.542 120.200 0.010 0.000 2.160 113 E HA -0.216 4.134 4.350 0.000 0.000 0.195 113 E C 1.904 178.513 176.600 0.016 0.000 0.991 113 E CA 0.923 57.332 56.400 0.015 0.000 0.810 113 E CB -0.046 29.668 29.700 0.023 0.000 0.742 113 E HN 0.090 nan 8.360 nan 0.000 0.466 114 L N 1.274 122.507 121.223 0.017 0.000 2.072 114 L HA -0.126 4.214 4.340 0.000 0.000 0.205 114 L C 2.004 178.871 176.870 -0.005 0.000 1.079 114 L CA 1.667 56.516 54.840 0.016 0.000 0.752 114 L CB -0.448 41.619 42.059 0.014 0.000 0.906 114 L HN 0.071 nan 8.230 nan 0.000 0.436 115 E N -0.955 119.235 120.200 -0.018 0.000 2.110 115 E HA -0.232 4.118 4.350 0.000 0.000 0.193 115 E C 1.951 178.542 176.600 -0.015 0.000 0.988 115 E CA 0.811 57.195 56.400 -0.026 0.000 0.804 115 E CB -0.034 29.646 29.700 -0.034 0.000 0.745 115 E HN 0.412 nan 8.360 nan 0.000 0.458 116 E N 1.311 121.507 120.200 -0.008 0.000 2.051 116 E HA -0.182 4.168 4.350 0.000 0.000 0.192 116 E C 2.087 178.687 176.600 -0.001 0.000 0.991 116 E CA 0.968 57.366 56.400 -0.004 0.000 0.799 116 E CB -0.098 29.602 29.700 -0.000 0.000 0.748 116 E HN 0.272 nan 8.360 nan 0.000 0.449 117 I N 0.722 121.294 120.570 0.004 0.000 2.202 117 I HA -0.241 3.929 4.170 0.000 0.000 0.242 117 I C 2.647 178.766 176.117 0.005 0.000 1.091 117 I CA 1.792 63.096 61.300 0.007 0.000 1.368 117 I CB -0.498 37.511 38.000 0.016 0.000 1.058 117 I HN 0.198 nan 8.210 nan 0.000 0.410 118 T N -1.944 112.611 114.554 0.001 0.000 3.043 118 T HA 0.141 4.491 4.350 0.000 0.000 0.263 118 T C 1.665 176.360 174.700 -0.008 0.000 1.094 118 T CA 0.572 62.671 62.100 -0.003 0.000 1.127 118 T CB 0.010 68.873 68.868 -0.007 0.000 0.905 118 T HN 0.536 nan 8.240 nan 0.000 0.490 119 G N 1.224 110.017 108.800 -0.011 0.000 2.179 119 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 119 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 119 G C -0.142 174.746 174.900 -0.020 0.000 1.010 119 G CA 0.635 45.727 45.100 -0.013 0.000 0.736 119 G HN 0.662 nan 8.290 nan 0.000 0.513 120 L N -1.841 119.365 121.223 -0.028 0.000 2.279 120 L HA 0.765 5.105 4.340 0.000 0.000 0.262 120 L C 0.653 177.489 176.870 -0.058 0.000 1.019 120 L CA -1.696 53.121 54.840 -0.039 0.000 0.823 120 L CB 1.318 43.355 42.059 -0.038 0.000 1.358 120 L HN 0.057 nan 8.230 nan 0.000 0.432 121 R N 0.687 121.142 120.500 -0.075 0.000 2.389 121 R HA 0.519 4.859 4.340 0.000 0.000 0.295 121 R C -1.523 174.679 176.300 -0.163 0.000 1.075 121 R CA -0.024 56.011 56.100 -0.109 0.000 1.005 121 R CB 0.477 30.710 30.300 -0.112 0.000 0.987 121 R HN 0.352 nan 8.270 nan 0.000 0.452 122 V N 5.261 125.070 119.914 -0.175 0.000 2.668 122 V HA 0.385 4.505 4.120 0.000 0.000 0.304 122 V C -0.991 174.957 176.094 -0.244 0.000 1.071 122 V CA -0.902 61.268 62.300 -0.218 0.000 0.894 122 V CB 2.186 33.927 31.823 -0.136 0.000 1.008 122 V HN 0.500 nan 8.190 nan 0.000 0.425 123 V N 3.964 123.653 119.914 -0.375 0.000 2.407 123 V HA 0.842 4.962 4.120 0.000 0.000 0.291 123 V C 0.318 176.285 176.094 -0.213 0.000 1.018 123 V CA -0.339 61.777 62.300 -0.307 0.000 0.842 123 V CB 1.593 33.134 31.823 -0.469 0.000 0.996 123 V HN 1.017 nan 8.190 nan 0.000 0.426 124 A N 4.288 127.054 122.820 -0.089 0.000 2.340 124 A HA 0.942 5.262 4.320 0.000 0.000 0.331 124 A C -0.480 177.138 177.584 0.057 0.000 1.140 124 A CA -0.539 51.478 52.037 -0.033 0.000 0.801 124 A CB 1.622 20.613 19.000 -0.015 0.000 1.234 124 A HN 0.808 nan 8.150 nan 0.000 0.469 125 E N 0.355 120.614 120.200 0.098 0.000 2.363 125 E HA 0.163 4.513 4.350 0.000 0.000 0.281 125 E C -1.510 175.190 176.600 0.167 0.000 0.953 125 E CA -0.634 55.862 56.400 0.161 0.000 0.778 125 E CB 1.312 31.154 29.700 0.237 0.000 1.220 125 E HN 0.890 nan 8.360 nan 0.000 0.431 126 H N 4.201 123.324 119.070 0.089 0.000 2.886 126 H HA 0.065 4.621 4.556 -0.000 0.000 0.329 126 H C -0.344 175.035 175.328 0.084 0.000 1.044 126 H CA 1.276 57.374 56.048 0.082 0.000 1.456 126 H CB 0.431 30.233 29.762 0.066 0.000 1.464 126 H HN 0.617 nan 8.280 nan 0.000 0.573 127 K N 2.540 122.794 120.400 -0.243 0.000 3.150 127 K HA -0.202 4.118 4.320 0.000 0.000 0.267 127 K C 0.880 177.496 176.600 0.028 0.000 1.028 127 K CA 0.385 56.609 56.287 -0.104 0.000 0.753 127 K CB -1.415 31.064 32.500 -0.034 0.000 1.288 127 K HN 0.729 nan 8.250 nan 0.000 0.473 128 A N 1.171 124.033 122.820 0.069 0.000 2.015 128 A HA -0.188 4.132 4.320 0.000 0.000 0.219 128 A C 1.782 179.465 177.584 0.165 0.000 1.163 128 A CA 1.786 53.934 52.037 0.185 0.000 0.646 128 A CB -0.192 18.920 19.000 0.187 0.000 0.806 128 A HN 0.644 nan 8.150 nan 0.000 0.448 129 D N 0.113 120.561 120.400 0.081 0.000 2.350 129 D HA -0.141 4.499 4.640 0.000 0.000 0.216 129 D C 1.094 177.413 176.300 0.032 0.000 0.968 129 D CA 1.188 55.224 54.000 0.059 0.000 0.894 129 D CB -0.522 40.300 40.800 0.037 0.000 0.909 129 D HN 0.611 nan 8.370 nan 0.000 0.520 130 E N -0.584 119.628 120.200 0.020 0.000 2.463 130 E HA 0.096 4.446 4.350 0.000 0.000 0.193 130 E C 1.445 178.014 176.600 -0.052 0.000 1.041 130 E CA 0.009 56.403 56.400 -0.010 0.000 0.879 130 E CB 0.377 30.075 29.700 -0.003 0.000 0.997 130 E HN 0.246 nan 8.360 nan 0.000 0.478 131 K N -0.285 120.068 120.400 -0.078 0.000 2.538 131 K HA 0.110 4.430 4.320 0.000 0.000 0.215 131 K C -0.788 175.517 176.600 -0.492 0.000 1.345 131 K CA 0.039 56.156 56.287 -0.284 0.000 0.985 131 K CB 0.844 33.127 32.500 -0.360 0.000 1.116 131 K HN -0.054 nan 8.250 nan 0.000 0.582 132 Y N 0.308 120.564 120.300 -0.073 0.000 2.326 132 Y HA 0.301 4.851 4.550 -0.000 0.000 0.329 132 Y C -2.141 173.694 175.900 -0.108 0.000 0.973 132 Y CA -2.326 55.691 58.100 -0.138 0.000 1.162 132 Y CB 2.013 40.347 38.460 -0.209 0.000 1.147 132 Y HN -0.052 nan 8.280 nan 0.000 0.456 133 P HA -0.238 nan 4.420 nan 0.000 0.216 133 P C 1.634 178.940 177.300 0.010 0.000 1.154 133 P CA 1.465 64.566 63.100 0.002 0.000 0.865 133 P CB 0.392 32.081 31.700 -0.018 0.000 0.789 134 L N -1.098 120.125 121.223 -0.000 0.000 2.046 134 L HA -0.126 4.214 4.340 0.000 0.000 0.208 134 L C 2.306 179.183 176.870 0.012 0.000 1.077 134 L CA 1.943 56.780 54.840 -0.005 0.000 0.747 134 L CB -1.589 40.451 42.059 -0.031 0.000 0.896 134 L HN -0.053 nan 8.230 nan 0.000 0.432 135 V N -0.111 119.822 119.914 0.032 0.000 2.453 135 V HA -0.171 3.949 4.120 0.000 0.000 0.247 135 V C 2.817 178.936 176.094 0.041 0.000 1.048 135 V CA 1.287 63.611 62.300 0.040 0.000 1.049 135 V CB -1.051 30.820 31.823 0.079 0.000 0.672 135 V HN 0.430 nan 8.190 nan 0.000 0.457 136 A N 0.341 123.187 122.820 0.042 0.000 1.940 136 A HA -0.136 4.184 4.320 0.000 0.000 0.219 136 A C 2.425 180.023 177.584 0.023 0.000 1.176 136 A CA 2.207 54.261 52.037 0.028 0.000 0.631 136 A CB -0.736 18.274 19.000 0.017 0.000 0.814 136 A HN 0.569 nan 8.150 nan 0.000 0.446 137 A N -0.249 122.583 122.820 0.020 0.000 1.898 137 A HA 0.215 4.535 4.320 0.000 0.000 0.216 137 A C 2.512 180.110 177.584 0.024 0.000 1.181 137 A CA 1.945 53.992 52.037 0.018 0.000 0.620 137 A CB -1.021 17.987 19.000 0.013 0.000 0.819 137 A HN 1.060 nan 8.150 nan 0.000 0.442 138 A N -0.710 122.125 122.820 0.026 0.000 1.933 138 A HA -0.116 4.204 4.320 0.000 0.000 0.218 138 A C 2.475 180.084 177.584 0.043 0.000 1.175 138 A CA 2.184 54.240 52.037 0.032 0.000 0.628 138 A CB -0.940 18.077 19.000 0.028 0.000 0.814 138 A HN 0.582 nan 8.150 nan 0.000 0.444 139 S N -0.430 115.296 115.700 0.042 0.000 2.368 139 S HA -0.132 4.338 4.470 0.000 0.000 0.225 139 S C 1.884 176.510 174.600 0.043 0.000 1.030 139 S CA 1.461 59.690 58.200 0.048 0.000 0.999 139 S CB -0.543 62.682 63.200 0.042 0.000 0.844 139 S HN 0.486 nan 8.310 nan 0.000 0.459 140 I N 1.455 122.045 120.570 0.034 0.000 2.179 140 I HA -0.158 4.012 4.170 0.000 0.000 0.242 140 I C 2.180 178.316 176.117 0.032 0.000 1.088 140 I CA 0.896 62.213 61.300 0.029 0.000 1.357 140 I CB -0.344 37.669 38.000 0.022 0.000 1.051 140 I HN 0.315 nan 8.210 nan 0.000 0.409 141 I N 1.122 121.711 120.570 0.032 0.000 2.163 141 I HA -0.303 3.867 4.170 0.000 0.000 0.243 141 I C 2.841 178.981 176.117 0.039 0.000 1.085 141 I CA 1.879 63.199 61.300 0.032 0.000 1.347 141 I CB -1.602 36.417 38.000 0.032 0.000 1.044 141 I HN 0.213 nan 8.210 nan 0.000 0.408 142 A N 0.759 123.607 122.820 0.047 0.000 1.877 142 A HA -0.222 4.098 4.320 0.000 0.000 0.216 142 A C 2.388 180.003 177.584 0.052 0.000 1.186 142 A CA 1.639 53.708 52.037 0.053 0.000 0.620 142 A CB -0.518 18.523 19.000 0.068 0.000 0.822 142 A HN 0.353 nan 8.150 nan 0.000 0.443 143 K N -0.523 119.909 120.400 0.054 0.000 2.032 143 K HA -0.091 4.229 4.320 0.000 0.000 0.209 143 K C 1.891 178.521 176.600 0.050 0.000 1.048 143 K CA 1.501 57.822 56.287 0.057 0.000 0.927 143 K CB -0.416 32.115 32.500 0.052 0.000 0.712 143 K HN 0.285 nan 8.250 nan 0.000 0.441 144 V N 1.798 121.736 119.914 0.040 0.000 2.343 144 V HA -0.222 3.898 4.120 0.000 0.000 0.247 144 V C 2.248 178.363 176.094 0.035 0.000 1.051 144 V CA 1.704 64.025 62.300 0.034 0.000 1.036 144 V CB -0.355 31.485 31.823 0.027 0.000 0.654 144 V HN 0.298 nan 8.190 nan 0.000 0.451 145 E N -0.068 120.153 120.200 0.035 0.000 2.077 145 E HA -0.218 4.132 4.350 0.000 0.000 0.193 145 E C 2.318 178.940 176.600 0.036 0.000 0.989 145 E CA 1.248 57.667 56.400 0.033 0.000 0.800 145 E CB -0.326 29.392 29.700 0.031 0.000 0.746 145 E HN 0.535 nan 8.360 nan 0.000 0.452 146 R N 0.971 121.495 120.500 0.041 0.000 2.070 146 R HA -0.169 4.171 4.340 0.000 0.000 0.233 146 R C 2.048 178.382 176.300 0.057 0.000 1.137 146 R CA 1.688 57.814 56.100 0.044 0.000 0.945 146 R CB -0.054 30.275 30.300 0.049 0.000 0.845 146 R HN -0.022 nan 8.270 nan 0.000 0.430 147 E N 0.047 120.283 120.200 0.060 0.000 2.118 147 E HA -0.192 4.158 4.350 0.000 0.000 0.195 147 E C 2.034 178.667 176.600 0.055 0.000 0.992 147 E CA 1.348 57.785 56.400 0.062 0.000 0.804 147 E CB -0.080 29.651 29.700 0.051 0.000 0.741 147 E HN 0.242 nan 8.360 nan 0.000 0.458 148 R N 0.336 120.863 120.500 0.045 0.000 2.081 148 R HA -0.216 4.124 4.340 0.000 0.000 0.235 148 R C 2.143 178.473 176.300 0.050 0.000 1.131 148 R CA 1.773 57.897 56.100 0.039 0.000 0.960 148 R CB -0.079 30.239 30.300 0.031 0.000 0.856 148 R HN 0.058 nan 8.270 nan 0.000 0.436 149 E N 0.655 120.889 120.200 0.056 0.000 2.051 149 E HA -0.160 4.190 4.350 0.000 0.000 0.192 149 E C 1.813 178.481 176.600 0.113 0.000 0.991 149 E CA 1.378 57.818 56.400 0.067 0.000 0.799 149 E CB -0.187 29.543 29.700 0.051 0.000 0.748 149 E HN 0.259 nan 8.360 nan 0.000 0.449 150 I N 1.052 121.701 120.570 0.131 0.000 2.163 150 I HA -0.218 3.952 4.170 0.000 0.000 0.243 150 I C 2.327 178.559 176.117 0.192 0.000 1.085 150 I CA 1.516 62.950 61.300 0.223 0.000 1.347 150 I CB -1.286 36.827 38.000 0.188 0.000 1.044 150 I HN 0.265 nan 8.210 nan 0.000 0.408 151 E N 1.078 121.335 120.200 0.096 0.000 2.077 151 E HA -0.226 4.124 4.350 0.000 0.000 0.193 151 E C 2.371 179.011 176.600 0.068 0.000 0.989 151 E CA 1.286 57.715 56.400 0.050 0.000 0.800 151 E CB -0.272 29.445 29.700 0.028 0.000 0.746 151 E HN 0.233 nan 8.360 nan 0.000 0.452 152 R N -0.251 120.295 120.500 0.077 0.000 2.091 152 R HA -0.112 4.228 4.340 0.000 0.000 0.238 152 R C 2.423 178.781 176.300 0.096 0.000 1.136 152 R CA 1.484 57.622 56.100 0.063 0.000 0.959 152 R CB -0.363 29.969 30.300 0.053 0.000 0.856 152 R HN 0.266 nan 8.270 nan 0.000 0.437 153 L N 0.463 121.807 121.223 0.202 0.000 2.141 153 L HA -0.160 4.180 4.340 0.000 0.000 0.209 153 L C 2.393 179.544 176.870 0.469 0.000 1.094 153 L CA 1.391 56.446 54.840 0.359 0.000 0.763 153 L CB -0.221 42.130 42.059 0.488 0.000 0.908 153 L HN 0.162 nan 8.230 nan 0.000 0.437 154 K N -0.055 120.549 120.400 0.341 0.000 2.155 154 K HA -0.142 4.178 4.320 0.000 0.000 0.203 154 K C 1.867 178.527 176.600 0.099 0.000 1.052 154 K CA 1.031 57.421 56.287 0.171 0.000 0.948 154 K CB 0.002 32.431 32.500 -0.118 0.000 0.728 154 K HN 0.404 nan 8.250 nan 0.000 0.448 155 E N 0.693 120.922 120.200 0.049 0.000 2.204 155 E HA -0.194 4.156 4.350 0.000 0.000 0.194 155 E C 1.888 178.461 176.600 -0.045 0.000 0.989 155 E CA 1.018 57.418 56.400 -0.001 0.000 0.824 155 E CB 0.107 29.798 29.700 -0.015 0.000 0.756 155 E HN 0.185 nan 8.360 nan 0.000 0.477 156 K N 0.114 120.448 120.400 -0.110 0.000 2.141 156 K HA 0.030 4.350 4.320 0.000 0.000 0.202 156 K C 1.046 177.416 176.600 -0.383 0.000 1.045 156 K CA 0.591 56.665 56.287 -0.355 0.000 0.971 156 K CB 0.220 32.322 32.500 -0.663 0.000 0.795 156 K HN 0.007 nan 8.250 nan 0.000 0.459 157 F N 0.689 120.741 119.950 0.171 0.000 2.664 157 F HA 0.338 4.864 4.527 -0.000 0.000 0.303 157 F C 0.784 176.800 175.800 0.360 0.000 1.092 157 F CA 0.024 58.166 58.000 0.237 0.000 1.305 157 F CB 1.137 40.274 39.000 0.229 0.000 1.054 157 F HN 0.239 nan 8.300 nan 0.000 0.565 158 G N 0.791 109.808 108.800 0.362 0.000 2.757 158 G HA2 -0.235 3.725 3.960 0.000 0.000 0.638 158 G HA3 -0.235 3.725 3.960 0.000 0.000 0.638 158 G C -1.237 173.769 174.900 0.177 0.000 1.344 158 G CA -0.861 44.388 45.100 0.248 0.000 0.855 158 G HN 0.128 nan 8.290 nan 0.000 0.537 159 D N 0.569 120.985 120.400 0.027 0.000 2.402 159 D HA 0.454 5.094 4.640 0.000 0.000 0.235 159 D C 1.349 177.564 176.300 -0.143 0.000 1.226 159 D CA -0.470 53.433 54.000 -0.163 0.000 0.918 159 D CB -0.571 40.156 40.800 -0.121 0.000 1.043 159 D HN 0.526 nan 8.370 nan 0.000 0.506 160 F N 1.734 121.709 119.950 0.043 0.000 2.664 160 F HA 0.488 5.014 4.527 -0.000 0.000 0.301 160 F C 1.235 176.994 175.800 -0.069 0.000 1.126 160 F CA -0.162 57.785 58.000 -0.088 0.000 1.373 160 F CB -0.273 38.692 39.000 -0.059 0.000 1.042 160 F HN 0.384 nan 8.300 nan 0.000 0.535 161 G N 1.438 110.137 108.800 -0.169 0.000 2.542 161 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 161 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 161 G C 0.839 175.730 174.900 -0.015 0.000 1.286 161 G CA 0.176 45.242 45.100 -0.057 0.000 0.904 161 G HN 0.732 nan 8.290 nan 0.000 0.577 162 S N -0.724 115.043 115.700 0.111 0.000 2.446 162 S HA 0.389 4.859 4.470 0.000 0.000 0.225 162 S C 2.337 177.134 174.600 0.329 0.000 1.016 162 S CA 1.688 60.010 58.200 0.203 0.000 0.943 162 S CB 0.383 63.717 63.200 0.224 0.000 0.786 162 S HN 2.893 nan 8.310 nan 0.000 0.508 163 G N -0.577 108.410 108.800 0.312 0.000 2.201 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 163 G C -0.214 174.657 174.900 -0.049 0.000 0.994 163 G CA -0.103 45.087 45.100 0.150 0.000 0.644 163 G HN 0.497 nan 8.290 nan 0.000 0.508 164 Y N 0.106 120.423 120.300 0.028 0.000 2.387 164 Y HA 0.641 5.190 4.550 -0.000 0.000 0.330 164 Y C 1.534 177.450 175.900 0.026 0.000 1.133 164 Y CA -0.065 58.043 58.100 0.014 0.000 1.152 164 Y CB 1.628 40.106 38.460 0.030 0.000 1.215 164 Y HN 0.148 nan 8.280 nan 0.000 0.466 165 A N 0.935 123.877 122.820 0.202 0.000 2.131 165 A HA -0.148 4.172 4.320 0.000 0.000 0.220 165 A C 1.975 179.632 177.584 0.121 0.000 1.158 165 A CA 1.948 54.070 52.037 0.142 0.000 0.665 165 A CB -0.767 18.329 19.000 0.161 0.000 0.795 165 A HN 0.786 nan 8.150 nan 0.000 0.460 166 S N 0.155 115.940 115.700 0.142 0.000 2.349 166 S HA -0.109 4.361 4.470 0.000 0.000 0.216 166 S C 0.923 175.558 174.600 0.058 0.000 1.033 166 S CA 0.534 58.782 58.200 0.081 0.000 1.021 166 S CB -0.511 62.717 63.200 0.047 0.000 0.968 166 S HN 0.705 nan 8.310 nan 0.000 0.426 167 D N 2.924 123.364 120.400 0.067 0.000 2.819 167 D HA -0.034 4.606 4.640 0.000 0.000 0.236 167 D C -1.863 174.454 176.300 0.028 0.000 1.181 167 D CA -0.933 53.093 54.000 0.044 0.000 0.855 167 D CB 0.735 41.577 40.800 0.069 0.000 1.146 167 D HN 0.009 nan 8.370 nan 0.000 0.540 168 P HA -0.167 nan 4.420 nan 0.000 0.216 168 P C 1.315 178.605 177.300 -0.016 0.000 1.150 168 P CA 1.192 64.291 63.100 -0.001 0.000 0.843 168 P CB 0.189 31.885 31.700 -0.005 0.000 0.787 169 R N -0.620 119.868 120.500 -0.019 0.000 2.081 169 R HA -0.092 4.248 4.340 0.000 0.000 0.235 169 R C 2.067 178.333 176.300 -0.055 0.000 1.131 169 R CA 2.215 58.292 56.100 -0.039 0.000 0.960 169 R CB -1.520 28.759 30.300 -0.035 0.000 0.856 169 R HN 0.051 nan 8.270 nan 0.000 0.436 170 T N 0.268 114.812 114.554 -0.017 0.000 2.708 170 T HA -0.094 4.256 4.350 0.000 0.000 0.266 170 T C 1.792 176.446 174.700 -0.077 0.000 1.037 170 T CA 1.658 63.748 62.100 -0.017 0.000 1.146 170 T CB -0.169 68.737 68.868 0.063 0.000 0.865 170 T HN 0.311 nan 8.240 nan 0.000 0.435 171 R N 0.662 121.139 120.500 -0.038 0.000 2.081 171 R HA -0.067 4.273 4.340 0.000 0.000 0.235 171 R C 2.602 178.856 176.300 -0.078 0.000 1.131 171 R CA 1.417 57.493 56.100 -0.040 0.000 0.960 171 R CB -0.207 30.089 30.300 -0.006 0.000 0.856 171 R HN 0.570 nan 8.270 nan 0.000 0.436 172 E N 0.716 120.865 120.200 -0.084 0.000 2.023 172 E HA -0.188 4.162 4.350 0.000 0.000 0.196 172 E C 1.862 178.355 176.600 -0.177 0.000 1.003 172 E CA 1.702 58.043 56.400 -0.098 0.000 0.809 172 E CB 0.042 29.695 29.700 -0.079 0.000 0.755 172 E HN 0.095 nan 8.360 nan 0.000 0.449 173 V N 1.161 120.910 119.914 -0.275 0.000 2.392 173 V HA -0.248 3.872 4.120 0.000 0.000 0.249 173 V C 2.506 178.160 176.094 -0.732 0.000 1.059 173 V CA 1.340 63.310 62.300 -0.550 0.000 1.051 173 V CB -0.504 30.911 31.823 -0.680 0.000 0.658 173 V HN 0.305 nan 8.190 nan 0.000 0.455 174 L N -0.201 120.753 121.223 -0.449 0.000 2.046 174 L HA -0.144 4.196 4.340 0.000 0.000 0.208 174 L C 2.415 179.247 176.870 -0.064 0.000 1.077 174 L CA 1.890 56.599 54.840 -0.218 0.000 0.747 174 L CB -0.669 41.334 42.059 -0.092 0.000 0.896 174 L HN 0.256 nan 8.230 nan 0.000 0.432 175 K N -0.438 119.916 120.400 -0.077 0.000 2.026 175 K HA -0.212 4.108 4.320 0.000 0.000 0.208 175 K C 1.890 178.496 176.600 0.009 0.000 1.048 175 K CA 1.815 58.091 56.287 -0.017 0.000 0.929 175 K CB -0.224 32.262 32.500 -0.024 0.000 0.713 175 K HN 0.573 nan 8.250 nan 0.000 0.439 176 E N 0.111 120.292 120.200 -0.031 0.000 2.110 176 E HA -0.209 4.141 4.350 0.000 0.000 0.193 176 E C 1.749 178.448 176.600 0.165 0.000 0.988 176 E CA 0.894 57.313 56.400 0.033 0.000 0.804 176 E CB -0.365 29.333 29.700 -0.002 0.000 0.745 176 E HN 0.310 nan 8.360 nan 0.000 0.458 177 W N 1.588 122.884 121.300 -0.007 0.000 2.333 177 W HA -0.045 4.617 4.660 0.002 0.000 0.316 177 W C 2.280 178.782 176.519 -0.028 0.000 1.215 177 W CA 0.380 57.709 57.345 -0.027 0.000 1.278 177 W CB -0.933 28.489 29.460 -0.063 0.000 1.154 177 W HN 0.072 nan 8.180 nan 0.000 0.486 178 I N 0.243 120.947 120.570 0.222 0.000 2.163 178 I HA -0.335 3.835 4.170 0.000 0.000 0.243 178 I C 2.559 178.726 176.117 0.083 0.000 1.085 178 I CA 1.698 63.067 61.300 0.115 0.000 1.347 178 I CB -1.088 36.963 38.000 0.084 0.000 1.044 178 I HN -0.131 nan 8.210 nan 0.000 0.408 179 A N 0.877 123.746 122.820 0.081 0.000 1.917 179 A HA -0.278 4.042 4.320 0.000 0.000 0.219 179 A C 2.440 180.060 177.584 0.060 0.000 1.182 179 A CA 2.463 54.536 52.037 0.060 0.000 0.633 179 A CB -0.966 18.066 19.000 0.053 0.000 0.819 179 A HN 0.564 nan 8.150 nan 0.000 0.448 180 S N -1.498 114.251 115.700 0.083 0.000 2.507 180 S HA 0.258 4.728 4.470 0.000 0.000 0.235 180 S C 1.620 176.245 174.600 0.041 0.000 0.988 180 S CA 1.273 59.514 58.200 0.068 0.000 0.944 180 S CB -0.767 62.489 63.200 0.095 0.000 0.762 180 S HN 2.048 nan 8.310 nan 0.000 0.526 181 G N 1.450 110.273 108.800 0.037 0.000 2.168 181 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 181 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 181 G C 0.145 175.041 174.900 -0.007 0.000 0.977 181 G CA 0.344 45.453 45.100 0.015 0.000 0.659 181 G HN 0.645 nan 8.290 nan 0.000 0.533 182 R N -0.065 120.425 120.500 -0.017 0.000 2.513 182 R HA 0.475 4.815 4.340 0.000 0.000 0.283 182 R C -0.056 176.154 176.300 -0.150 0.000 1.535 182 R CA -0.649 55.411 56.100 -0.066 0.000 1.315 182 R CB 0.767 31.038 30.300 -0.049 0.000 1.163 182 R HN 0.322 nan 8.270 nan 0.000 0.573 183 I N 3.992 124.462 120.570 -0.167 0.000 2.371 183 I HA 0.225 4.395 4.170 0.000 0.000 0.290 183 I C -1.457 174.384 176.117 -0.460 0.000 1.028 183 I CA -2.086 59.043 61.300 -0.284 0.000 1.345 183 I CB 0.746 38.662 38.000 -0.140 0.000 1.407 183 I HN 0.169 nan 8.210 nan 0.000 0.501 184 P HA 0.020 nan 4.420 nan 0.000 0.268 184 P C 0.686 177.591 177.300 -0.658 0.000 1.205 184 P CA -0.193 62.305 63.100 -1.003 0.000 0.771 184 P CB 0.738 31.193 31.700 -2.075 0.000 0.858 185 S N 0.779 116.220 115.700 -0.433 0.000 2.465 185 S HA -0.187 4.283 4.470 0.000 0.000 0.241 185 S C 1.693 176.139 174.600 -0.256 0.000 1.000 185 S CA 1.223 59.273 58.200 -0.249 0.000 0.964 185 S CB -1.608 61.523 63.200 -0.116 0.000 0.763 185 S HN 0.704 nan 8.310 nan 0.000 0.512 186 C N 0.431 119.504 119.300 -0.378 0.000 2.539 186 C HA 0.469 4.929 4.460 0.000 0.000 0.271 186 C C 0.903 175.704 174.990 -0.315 0.000 1.412 186 C CA -1.096 57.738 59.018 -0.306 0.000 1.729 186 C CB -1.825 25.725 27.740 -0.317 0.000 1.739 186 C HN 0.331 nan 8.230 nan 0.000 0.570 187 V N 2.437 122.163 119.914 -0.313 0.000 2.498 187 V HA 0.247 4.367 4.120 0.000 0.000 0.279 187 V C 0.442 176.442 176.094 -0.156 0.000 1.048 187 V CA -0.106 62.066 62.300 -0.214 0.000 0.967 187 V CB 0.645 32.386 31.823 -0.138 0.000 0.988 187 V HN 0.441 nan 8.190 nan 0.000 0.473 188 R N 5.235 125.641 120.500 -0.156 0.000 2.248 188 R HA 0.246 4.586 4.340 0.000 0.000 0.337 188 R C 0.712 177.049 176.300 0.062 0.000 1.085 188 R CA -0.507 55.555 56.100 -0.064 0.000 0.934 188 R CB 0.589 30.801 30.300 -0.146 0.000 1.034 188 R HN 0.602 nan 8.270 nan 0.000 0.465 189 M N 1.486 121.114 119.600 0.047 0.000 2.175 189 M HA -0.093 4.387 4.480 0.000 0.000 0.264 189 M C 1.439 177.801 176.300 0.104 0.000 1.063 189 M CA 1.623 56.959 55.300 0.060 0.000 1.119 189 M CB -0.471 32.140 32.600 0.019 0.000 1.377 189 M HN 0.438 nan 8.290 nan 0.000 0.415 190 R N -1.028 119.548 120.500 0.126 0.000 2.340 190 R HA -0.007 4.333 4.340 0.000 0.000 0.215 190 R C 0.019 176.402 176.300 0.138 0.000 1.017 190 R CA -0.181 55.981 56.100 0.104 0.000 1.111 190 R CB -0.011 30.333 30.300 0.074 0.000 1.049 190 R HN 0.339 nan 8.270 nan 0.000 0.490 191 W N 1.722 123.007 121.300 -0.025 0.000 2.316 191 W HA 0.037 4.697 4.660 -0.001 0.000 0.311 191 W C 1.186 177.698 176.519 -0.012 0.000 1.217 191 W CA -0.521 56.812 57.345 -0.021 0.000 1.199 191 W CB 0.940 30.384 29.460 -0.028 0.000 1.202 191 W HN 0.040 nan 8.180 nan 0.000 0.528 192 K N 1.598 121.871 120.400 -0.211 0.000 2.052 192 K HA -0.262 4.058 4.320 0.000 0.000 0.215 192 K C 1.600 178.220 176.600 0.034 0.000 1.053 192 K CA 2.691 58.915 56.287 -0.105 0.000 0.934 192 K CB -0.232 32.159 32.500 -0.182 0.000 0.717 192 K HN 0.436 nan 8.250 nan 0.000 0.450 193 T N 0.890 115.526 114.554 0.136 0.000 2.624 193 T HA -0.170 4.181 4.350 0.000 0.000 0.268 193 T C 1.921 176.695 174.700 0.122 0.000 1.041 193 T CA 1.841 64.035 62.100 0.156 0.000 1.159 193 T CB -0.339 68.671 68.868 0.237 0.000 0.863 193 T HN 0.076 nan 8.240 nan 0.000 0.434 194 V N 1.337 121.345 119.914 0.157 0.000 2.261 194 V HA -0.194 3.926 4.120 0.000 0.000 0.246 194 V C 2.720 178.857 176.094 0.072 0.000 1.047 194 V CA 1.973 64.339 62.300 0.109 0.000 1.015 194 V CB -0.980 30.916 31.823 0.122 0.000 0.642 194 V HN 0.446 nan 8.190 nan 0.000 0.446 195 S N 0.857 116.596 115.700 0.064 0.000 2.369 195 S HA -0.269 4.201 4.470 0.000 0.000 0.225 195 S C 1.878 176.494 174.600 0.027 0.000 1.043 195 S CA 1.989 60.209 58.200 0.033 0.000 1.074 195 S CB -0.648 62.559 63.200 0.012 0.000 0.962 195 S HN 0.641 nan 8.310 nan 0.000 0.433 196 N N 1.671 120.387 118.700 0.026 0.000 2.094 196 N HA -0.062 4.678 4.740 0.000 0.000 0.191 196 N C 1.693 177.219 175.510 0.026 0.000 1.023 196 N CA 0.998 54.061 53.050 0.021 0.000 0.857 196 N CB -0.737 37.763 38.487 0.022 0.000 1.013 196 N HN 0.346 nan 8.380 nan 0.000 0.426 197 L N 0.630 121.875 121.223 0.036 0.000 2.131 197 L HA -0.101 4.239 4.340 0.000 0.000 0.210 197 L C 2.366 179.255 176.870 0.031 0.000 1.092 197 L CA 1.068 55.928 54.840 0.034 0.000 0.759 197 L CB -0.166 41.918 42.059 0.042 0.000 0.903 197 L HN 0.173 nan 8.230 nan 0.000 0.435 198 R N -0.690 119.829 120.500 0.031 0.000 2.080 198 R HA -0.128 4.212 4.340 0.000 0.000 0.222 198 R C 2.199 178.510 176.300 0.019 0.000 1.107 198 R CA 0.758 56.873 56.100 0.026 0.000 0.980 198 R CB -0.308 30.008 30.300 0.026 0.000 0.879 198 R HN 0.352 nan 8.270 nan 0.000 0.439 199 Q N 1.495 121.305 119.800 0.016 0.000 2.133 199 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 199 Q C 0.721 176.727 176.000 0.011 0.000 0.991 199 Q CA 1.552 57.362 55.803 0.011 0.000 0.867 199 Q CB 0.174 28.917 28.738 0.008 0.000 0.911 199 Q HN 0.082 nan 8.270 nan 0.000 0.417 200 K N 0.000 120.408 120.400 0.013 0.000 2.780 200 K HA 0.000 4.320 4.320 0.000 0.000 0.191 200 K CA 0.000 56.294 56.287 0.012 0.000 0.838 200 K CB 0.000 32.507 32.500 0.012 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543