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 1g3i_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 2 T N 3.076 117.623 114.554 -0.011 0.000 3.187 2 T HA 0.448 4.798 4.350 0.000 0.000 0.328 2 T C -0.802 173.870 174.700 -0.047 0.000 0.951 2 T CA -0.625 61.469 62.100 -0.011 0.000 1.049 2 T CB 0.330 69.227 68.868 0.048 0.000 1.015 2 T HN 0.456 nan 8.240 nan 0.000 0.461 3 I N 3.483 124.004 120.570 -0.080 0.000 2.355 3 I HA 0.612 4.782 4.170 0.000 0.000 0.288 3 I C -0.129 175.935 176.117 -0.089 0.000 0.999 3 I CA -1.066 60.172 61.300 -0.103 0.000 1.163 3 I CB 1.253 39.175 38.000 -0.130 0.000 1.316 3 I HN 0.333 nan 8.210 nan 0.000 0.454 4 V N 5.500 125.356 119.914 -0.097 0.000 2.823 4 V HA 0.727 4.848 4.120 0.000 0.000 0.312 4 V C -0.684 175.356 176.094 -0.090 0.000 1.072 4 V CA -0.212 62.036 62.300 -0.087 0.000 0.937 4 V CB 2.404 34.175 31.823 -0.087 0.000 1.013 4 V HN 0.839 nan 8.190 nan 0.000 0.430 5 S N 4.433 120.091 115.700 -0.069 0.000 2.614 5 S HA 0.791 5.261 4.470 0.000 0.000 0.288 5 S C -1.403 173.169 174.600 -0.045 0.000 1.137 5 S CA -0.453 57.712 58.200 -0.057 0.000 0.992 5 S CB 1.498 64.675 63.200 -0.039 0.000 1.026 5 S HN 0.795 nan 8.310 nan 0.000 0.486 6 V N 5.238 125.125 119.914 -0.045 0.000 2.628 6 V HA 0.667 4.787 4.120 0.000 0.000 0.306 6 V C 0.005 176.090 176.094 -0.016 0.000 1.045 6 V CA -0.915 61.366 62.300 -0.031 0.000 0.905 6 V CB 1.865 33.666 31.823 -0.037 0.000 0.997 6 V HN 0.857 nan 8.190 nan 0.000 0.436 7 R N 4.160 124.654 120.500 -0.009 0.000 2.435 7 R HA 0.636 4.976 4.340 0.000 0.000 0.308 7 R C -1.089 175.212 176.300 0.001 0.000 0.975 7 R CA -0.632 55.468 56.100 -0.000 0.000 0.867 7 R CB 0.982 31.282 30.300 0.001 0.000 1.171 7 R HN 0.732 nan 8.270 nan 0.000 0.470 8 R N 3.529 124.032 120.500 0.005 0.000 2.522 8 R HA 0.167 4.507 4.340 0.000 0.000 0.273 8 R C -1.137 175.169 176.300 0.009 0.000 1.133 8 R CA -0.775 55.329 56.100 0.005 0.000 0.969 8 R CB 1.505 31.808 30.300 0.004 0.000 1.235 8 R HN 0.879 nan 8.270 nan 0.000 0.433 9 N N 1.032 119.737 118.700 0.007 0.000 2.806 9 N HA -0.154 4.586 4.740 0.000 0.000 0.248 9 N C 0.566 176.082 175.510 0.010 0.000 1.081 9 N CA 1.384 54.439 53.050 0.008 0.000 0.680 9 N CB -1.067 37.426 38.487 0.009 0.000 0.941 9 N HN 1.062 nan 8.380 nan 0.000 0.554 10 G N -1.370 107.436 108.800 0.009 0.000 2.225 10 G HA2 -0.371 3.589 3.960 0.000 0.000 0.272 10 G HA3 -0.371 3.589 3.960 0.000 0.000 0.272 10 G C -0.139 174.769 174.900 0.014 0.000 0.996 10 G CA 0.867 45.973 45.100 0.010 0.000 0.710 10 G HN 0.488 nan 8.290 nan 0.000 0.522 11 Q N -0.600 119.209 119.800 0.016 0.000 2.282 11 Q HA 0.642 4.982 4.340 0.000 0.000 0.260 11 Q C -0.471 175.543 176.000 0.023 0.000 0.964 11 Q CA -0.540 55.277 55.803 0.023 0.000 0.880 11 Q CB 2.459 31.213 28.738 0.027 0.000 1.286 11 Q HN 0.190 nan 8.270 nan 0.000 0.445 12 V N 3.046 122.977 119.914 0.028 0.000 2.483 12 V HA 0.506 4.626 4.120 0.000 0.000 0.297 12 V C -0.388 175.725 176.094 0.031 0.000 1.027 12 V CA -0.634 61.681 62.300 0.025 0.000 0.855 12 V CB 2.047 33.885 31.823 0.025 0.000 0.995 12 V HN 0.501 nan 8.190 nan 0.000 0.424 13 V N 4.808 124.732 119.914 0.017 0.000 2.914 13 V HA 0.714 4.834 4.120 0.000 0.000 0.314 13 V C -0.643 175.437 176.094 -0.022 0.000 1.084 13 V CA -0.844 61.463 62.300 0.011 0.000 0.963 13 V CB 2.373 34.195 31.823 -0.001 0.000 1.025 13 V HN 0.498 nan 8.190 nan 0.000 0.432 14 V N 1.975 121.871 119.914 -0.030 0.000 2.509 14 V HA 0.752 4.872 4.120 0.000 0.000 0.289 14 V C 0.340 176.387 176.094 -0.079 0.000 1.026 14 V CA -0.021 62.249 62.300 -0.050 0.000 0.872 14 V CB 1.582 33.395 31.823 -0.017 0.000 1.017 14 V HN 1.112 nan 8.190 nan 0.000 0.436 15 G N 2.302 111.023 108.800 -0.132 0.000 2.489 15 G HA2 0.883 4.843 3.960 0.000 0.000 0.327 15 G HA3 0.883 4.843 3.960 0.000 0.000 0.327 15 G C -0.325 174.486 174.900 -0.148 0.000 1.189 15 G CA -0.431 44.569 45.100 -0.168 0.000 0.962 15 G HN 1.111 nan 8.290 nan 0.000 0.486 16 G N -0.171 108.565 108.800 -0.107 0.000 2.703 16 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 16 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 16 G C -0.479 174.468 174.900 0.079 0.000 1.451 16 G CA -0.275 44.787 45.100 -0.065 0.000 0.869 16 G HN 0.715 nan 8.290 nan 0.000 0.516 17 D N -0.413 120.064 120.400 0.128 0.000 2.080 17 D HA 0.425 5.065 4.640 0.000 0.000 0.267 17 D C 0.902 177.245 176.300 0.072 0.000 1.165 17 D CA 0.469 54.584 54.000 0.193 0.000 0.982 17 D CB 0.535 41.416 40.800 0.134 0.000 1.172 17 D HN 1.217 nan 8.370 nan 0.000 0.503 18 G N -0.897 107.920 108.800 0.029 0.000 5.602 18 G HA2 0.043 4.003 3.960 0.000 0.000 0.197 18 G HA3 0.043 4.003 3.960 0.000 0.000 0.197 18 G C -0.584 174.323 174.900 0.012 0.000 0.705 18 G CA -0.417 44.692 45.100 0.015 0.000 0.662 18 G HN 0.431 nan 8.290 nan 0.000 0.365 19 Q N 1.474 121.284 119.800 0.018 0.000 2.430 19 Q HA 0.459 4.799 4.340 0.000 0.000 0.245 19 Q C -0.588 175.433 176.000 0.034 0.000 1.021 19 Q CA -0.398 55.423 55.803 0.030 0.000 0.867 19 Q CB 1.513 30.281 28.738 0.050 0.000 1.210 19 Q HN 0.048 nan 8.270 nan 0.000 0.487 20 V N 3.769 123.700 119.914 0.029 0.000 2.370 20 V HA 0.139 4.259 4.120 0.000 0.000 0.257 20 V C -0.079 176.031 176.094 0.026 0.000 1.064 20 V CA -0.120 62.191 62.300 0.018 0.000 0.975 20 V CB 0.612 32.445 31.823 0.017 0.000 1.067 20 V HN 0.662 nan 8.190 nan 0.000 0.485 21 S N 5.867 121.580 115.700 0.022 0.000 2.480 21 S HA 0.653 5.123 4.470 0.000 0.000 0.286 21 S C -0.453 174.140 174.600 -0.012 0.000 1.180 21 S CA -0.452 57.780 58.200 0.052 0.000 1.075 21 S CB 1.515 64.793 63.200 0.131 0.000 0.996 21 S HN 0.522 nan 8.310 nan 0.000 0.487 22 L N 3.680 124.916 121.223 0.022 0.000 2.377 22 L HA 0.657 4.997 4.340 0.000 0.000 0.270 22 L C 0.668 177.554 176.870 0.026 0.000 0.991 22 L CA 0.890 55.728 54.840 -0.003 0.000 0.851 22 L CB -0.030 42.030 42.059 0.003 0.000 1.218 22 L HN 0.918 nan 8.230 nan 0.000 0.420 23 G N 4.441 113.244 108.800 0.005 0.000 2.595 23 G HA2 -0.347 3.613 3.960 0.000 0.000 0.297 23 G HA3 -0.347 3.613 3.960 0.000 0.000 0.297 23 G C 0.622 175.621 174.900 0.164 0.000 1.181 23 G CA 0.451 45.581 45.100 0.049 0.000 0.963 23 G HN 0.589 nan 8.290 nan 0.000 0.541 24 N N 1.843 120.639 118.700 0.162 0.000 2.197 24 N HA 0.240 4.980 4.740 0.000 0.000 0.228 24 N C 0.626 176.212 175.510 0.128 0.000 1.212 24 N CA 1.113 54.285 53.050 0.204 0.000 0.883 24 N CB 1.007 39.561 38.487 0.113 0.000 1.107 24 N HN 0.945 nan 8.380 nan 0.000 0.519 25 T N -2.086 112.533 114.554 0.109 0.000 2.922 25 T HA 0.630 4.980 4.350 0.000 0.000 0.281 25 T C 0.106 174.853 174.700 0.079 0.000 1.005 25 T CA -0.644 61.497 62.100 0.069 0.000 0.982 25 T CB 1.986 70.880 68.868 0.044 0.000 1.158 25 T HN -0.251 nan 8.240 nan 0.000 0.566 26 V N 1.657 121.602 119.914 0.051 0.000 2.409 26 V HA 0.323 4.443 4.120 0.000 0.000 0.290 26 V C 0.976 177.089 176.094 0.031 0.000 1.017 26 V CA -0.682 61.647 62.300 0.047 0.000 0.841 26 V CB 1.104 32.950 31.823 0.038 0.000 1.003 26 V HN 1.045 nan 8.190 nan 0.000 0.426 27 M N 3.502 123.118 119.600 0.028 0.000 2.349 27 M HA 0.204 4.684 4.480 0.000 0.000 0.266 27 M C 0.617 176.929 176.300 0.021 0.000 1.076 27 M CA 1.611 56.923 55.300 0.020 0.000 1.126 27 M CB 0.210 32.819 32.600 0.015 0.000 1.392 27 M HN 0.580 nan 8.290 nan 0.000 0.440 28 K N -0.941 119.472 120.400 0.023 0.000 2.600 28 K HA 0.303 4.623 4.320 0.000 0.000 0.262 28 K C -0.964 175.649 176.600 0.022 0.000 0.935 28 K CA -0.208 56.092 56.287 0.023 0.000 0.866 28 K CB 0.986 33.504 32.500 0.029 0.000 1.354 28 K HN 0.014 nan 8.250 nan 0.000 0.419 29 G N 2.562 111.370 108.800 0.013 0.000 4.433 29 G HA2 0.169 4.129 3.960 0.000 0.000 0.304 29 G HA3 0.169 4.129 3.960 0.000 0.000 0.304 29 G C -0.188 174.710 174.900 -0.004 0.000 1.254 29 G CA -0.109 44.992 45.100 0.003 0.000 0.999 29 G HN 0.746 nan 8.290 nan 0.000 0.576 30 N N -1.439 117.268 118.700 0.013 0.000 1.986 30 N HA 0.258 4.998 4.740 0.000 0.000 0.227 30 N C 0.843 176.377 175.510 0.040 0.000 1.387 30 N CA 0.292 53.352 53.050 0.016 0.000 0.810 30 N CB 0.175 38.672 38.487 0.016 0.000 1.140 30 N HN 0.217 nan 8.380 nan 0.000 0.504 31 A N 1.265 124.117 122.820 0.054 0.000 2.577 31 A HA 0.172 4.492 4.320 0.000 0.000 0.233 31 A C 0.166 177.804 177.584 0.090 0.000 1.076 31 A CA 0.150 52.241 52.037 0.090 0.000 0.767 31 A CB 0.130 19.196 19.000 0.110 0.000 1.017 31 A HN 0.374 nan 8.150 nan 0.000 0.511 32 R N 0.920 121.502 120.500 0.136 0.000 2.207 32 R HA 0.238 4.578 4.340 0.000 0.000 0.334 32 R C 0.103 176.475 176.300 0.121 0.000 1.013 32 R CA -0.239 55.930 56.100 0.114 0.000 0.858 32 R CB 1.039 31.415 30.300 0.127 0.000 1.094 32 R HN 0.744 nan 8.270 nan 0.000 0.457 33 K N 1.044 121.378 120.400 -0.110 0.000 2.367 33 K HA 0.136 4.456 4.320 0.000 0.000 0.194 33 K C -0.114 176.097 176.600 -0.648 0.000 1.027 33 K CA 0.316 56.220 56.287 -0.638 0.000 1.075 33 K CB 0.951 33.112 32.500 -0.564 0.000 0.845 33 K HN 0.207 nan 8.250 nan 0.000 0.529 34 V N 2.669 122.476 119.914 -0.180 0.000 2.443 34 V HA 0.344 4.464 4.120 0.000 0.000 0.293 34 V C -0.282 175.841 176.094 0.049 0.000 1.021 34 V CA -1.029 61.230 62.300 -0.068 0.000 0.848 34 V CB 1.385 33.178 31.823 -0.049 0.000 0.998 34 V HN 0.100 nan 8.190 nan 0.000 0.424 35 R N 3.106 123.659 120.500 0.087 0.000 2.875 35 R HA 0.691 5.031 4.340 0.000 0.000 0.251 35 R C -0.501 175.931 176.300 0.220 0.000 1.123 35 R CA -0.974 55.214 56.100 0.146 0.000 1.064 35 R CB 1.864 32.244 30.300 0.134 0.000 1.205 35 R HN 0.570 nan 8.270 nan 0.000 0.503 36 R N 0.578 121.212 120.500 0.224 0.000 2.460 36 R HA 0.545 4.885 4.340 0.000 0.000 0.303 36 R C -0.439 176.001 176.300 0.233 0.000 0.968 36 R CA -0.562 55.662 56.100 0.207 0.000 0.889 36 R CB 1.299 31.685 30.300 0.143 0.000 1.123 36 R HN 0.299 nan 8.270 nan 0.000 0.455 37 L N 2.640 124.001 121.223 0.230 0.000 2.341 37 L HA 0.369 4.709 4.340 0.000 0.000 0.267 37 L C -0.651 176.358 176.870 0.233 0.000 1.009 37 L CA -0.992 53.964 54.840 0.193 0.000 0.819 37 L CB 1.431 43.602 42.059 0.187 0.000 1.323 37 L HN 0.740 nan 8.230 nan 0.000 0.425 38 Y N 4.584 124.884 120.300 -0.000 0.000 3.128 38 Y HA -0.307 4.243 4.550 0.000 0.000 0.187 38 Y C 0.928 176.832 175.900 0.008 0.000 1.597 38 Y CA 0.704 58.797 58.100 -0.012 0.000 1.183 38 Y CB -1.313 37.139 38.460 -0.013 0.000 1.454 38 Y HN 0.900 nan 8.280 nan 0.000 0.460 39 N N -0.225 118.503 118.700 0.047 0.000 2.717 39 N HA -0.242 4.498 4.740 0.000 0.000 0.248 39 N C 0.911 176.478 175.510 0.095 0.000 1.099 39 N CA 2.434 55.508 53.050 0.040 0.000 0.843 39 N CB -1.221 37.256 38.487 -0.016 0.000 1.155 39 N HN 1.724 nan 8.380 nan 0.000 0.580 40 G N -2.996 105.889 108.800 0.141 0.000 2.155 40 G HA2 -0.035 3.925 3.960 0.000 0.000 0.135 40 G HA3 -0.035 3.925 3.960 0.000 0.000 0.135 40 G C 0.648 175.630 174.900 0.135 0.000 1.023 40 G CA 1.156 46.331 45.100 0.126 0.000 0.688 40 G HN 0.809 nan 8.290 nan 0.000 0.499 41 K N -0.993 119.514 120.400 0.177 0.000 2.276 41 K HA 0.772 5.092 4.320 0.000 0.000 0.198 41 K C 1.316 177.955 176.600 0.066 0.000 1.052 41 K CA 1.808 58.160 56.287 0.109 0.000 0.984 41 K CB 0.212 32.754 32.500 0.071 0.000 0.836 41 K HN 1.913 nan 8.250 nan 0.000 0.490 42 V N -1.716 118.261 119.914 0.106 0.000 2.823 42 V HA 0.738 4.858 4.120 0.000 0.000 0.312 42 V C -0.522 175.672 176.094 0.167 0.000 1.072 42 V CA -1.350 61.023 62.300 0.123 0.000 0.937 42 V CB 1.649 33.559 31.823 0.144 0.000 1.013 42 V HN 0.197 nan 8.190 nan 0.000 0.430 43 L N 3.347 124.663 121.223 0.154 0.000 2.309 43 L HA 0.922 5.262 4.340 0.000 0.000 0.282 43 L C 0.266 177.251 176.870 0.191 0.000 1.036 43 L CA -0.542 54.390 54.840 0.154 0.000 0.806 43 L CB 1.765 43.883 42.059 0.099 0.000 1.220 43 L HN 1.015 nan 8.230 nan 0.000 0.429 44 A N 1.901 124.856 122.820 0.224 0.000 2.381 44 A HA 0.796 5.116 4.320 0.000 0.000 0.299 44 A C -0.384 177.284 177.584 0.139 0.000 1.049 44 A CA -0.385 51.805 52.037 0.256 0.000 0.715 44 A CB 1.649 20.985 19.000 0.559 0.000 1.222 44 A HN 0.740 nan 8.150 nan 0.000 0.428 45 G N 1.475 110.318 108.800 0.071 0.000 2.544 45 G HA2 0.662 4.622 3.960 0.000 0.000 0.313 45 G HA3 0.662 4.622 3.960 0.000 0.000 0.313 45 G C -0.671 174.213 174.900 -0.026 0.000 1.316 45 G CA -0.528 44.530 45.100 -0.069 0.000 0.944 45 G HN 1.010 nan 8.290 nan 0.000 0.489 46 F N 0.913 120.817 119.950 -0.075 0.000 2.507 46 F HA 0.905 5.432 4.527 0.000 0.000 0.327 46 F C -0.024 175.752 175.800 -0.040 0.000 1.068 46 F CA -2.196 55.779 58.000 -0.040 0.000 0.965 46 F CB 2.271 41.261 39.000 -0.017 0.000 1.192 46 F HN 0.670 nan 8.300 nan 0.000 0.476 47 A N 1.498 124.365 122.820 0.078 0.000 2.456 47 A HA 0.843 5.163 4.320 0.000 0.000 0.288 47 A C -0.291 177.310 177.584 0.028 0.000 1.042 47 A CA 0.078 52.108 52.037 -0.011 0.000 0.738 47 A CB 0.805 19.762 19.000 -0.072 0.000 1.266 47 A HN 2.098 nan 8.150 nan 0.000 0.407 48 G N 0.397 109.207 108.800 0.016 0.000 2.441 48 G HA2 0.533 4.493 3.960 0.000 0.000 0.222 48 G HA3 0.533 4.493 3.960 0.000 0.000 0.222 48 G C 0.134 175.012 174.900 -0.036 0.000 1.254 48 G CA 0.236 45.326 45.100 -0.017 0.000 0.959 48 G HN 1.721 nan 8.290 nan 0.000 0.474 49 G N 0.638 109.408 108.800 -0.049 0.000 2.372 49 G HA2 0.523 4.483 3.960 0.000 0.000 0.286 49 G HA3 0.523 4.483 3.960 0.000 0.000 0.286 49 G C 1.458 176.288 174.900 -0.117 0.000 1.153 49 G CA 1.536 46.590 45.100 -0.075 0.000 0.985 49 G HN 1.862 nan 8.290 nan 0.000 0.429 50 T N 1.631 116.092 114.554 -0.155 0.000 2.719 50 T HA -0.460 3.890 4.350 0.000 0.000 0.254 50 T C 2.401 176.840 174.700 -0.434 0.000 1.106 50 T CA 2.574 64.494 62.100 -0.301 0.000 1.146 50 T CB -0.755 67.982 68.868 -0.219 0.000 0.839 50 T HN 0.911 nan 8.240 nan 0.000 0.473 51 A N 2.405 125.091 122.820 -0.224 0.000 1.821 51 A HA -0.000 4.320 4.320 0.000 0.000 0.215 51 A C 2.101 179.641 177.584 -0.073 0.000 1.214 51 A CA 1.781 53.736 52.037 -0.137 0.000 0.608 51 A CB -1.169 17.799 19.000 -0.054 0.000 0.862 51 A HN 0.560 nan 8.150 nan 0.000 0.448 52 D N 0.044 120.426 120.400 -0.030 0.000 2.357 52 D HA -0.001 4.639 4.640 0.000 0.000 0.216 52 D C 1.862 178.191 176.300 0.047 0.000 0.973 52 D CA 1.115 55.131 54.000 0.027 0.000 0.912 52 D CB -0.080 40.732 40.800 0.019 0.000 0.900 52 D HN 0.463 nan 8.370 nan 0.000 0.501 53 A N -0.151 122.652 122.820 -0.027 0.000 1.840 53 A HA -0.096 4.224 4.320 0.000 0.000 0.214 53 A C 2.007 179.674 177.584 0.138 0.000 1.198 53 A CA 0.798 52.850 52.037 0.025 0.000 0.608 53 A CB -0.874 18.079 19.000 -0.078 0.000 0.839 53 A HN 0.272 nan 8.150 nan 0.000 0.443 54 F N 0.867 120.753 119.950 -0.106 0.000 2.146 54 F HA -0.183 4.344 4.527 0.000 0.000 0.298 54 F C 3.024 178.872 175.800 0.079 0.000 1.096 54 F CA 1.222 59.205 58.000 -0.030 0.000 1.275 54 F CB -0.615 38.350 39.000 -0.058 0.000 1.008 54 F HN 0.406 nan 8.300 nan 0.000 0.480 55 T N -0.791 113.918 114.554 0.258 0.000 2.869 55 T HA -0.250 4.100 4.350 0.000 0.000 0.270 55 T C 1.531 176.354 174.700 0.204 0.000 1.082 55 T CA 1.339 63.550 62.100 0.185 0.000 1.123 55 T CB -0.561 68.391 68.868 0.141 0.000 0.856 55 T HN 0.423 nan 8.240 nan 0.000 0.499 56 L N -1.684 119.690 121.223 0.251 0.000 2.556 56 L HA 0.418 4.758 4.340 0.000 0.000 0.226 56 L C 1.911 178.976 176.870 0.325 0.000 1.089 56 L CA -0.008 55.005 54.840 0.289 0.000 0.864 56 L CB -0.138 42.085 42.059 0.273 0.000 1.067 56 L HN 0.190 nan 8.230 nan 0.000 0.477 57 F N 1.506 121.548 119.950 0.153 0.000 2.149 57 F HA 0.042 4.569 4.527 0.000 0.000 0.294 57 F C 2.420 178.299 175.800 0.132 0.000 1.095 57 F CA 1.918 60.000 58.000 0.138 0.000 1.276 57 F CB -0.694 38.318 39.000 0.019 0.000 1.023 57 F HN 0.116 nan 8.300 nan 0.000 0.480 58 E N 0.561 120.717 120.200 -0.075 0.000 2.347 58 E HA -0.064 4.286 4.350 0.000 0.000 0.196 58 E C 1.796 178.340 176.600 -0.094 0.000 1.008 58 E CA 1.158 57.423 56.400 -0.224 0.000 0.852 58 E CB -1.070 28.572 29.700 -0.096 0.000 0.783 58 E HN 0.459 nan 8.360 nan 0.000 0.505 59 L N -1.387 119.857 121.223 0.035 0.000 2.418 59 L HA 0.264 4.604 4.340 0.000 0.000 0.218 59 L C 1.840 178.771 176.870 0.101 0.000 1.125 59 L CA 1.011 55.885 54.840 0.056 0.000 0.835 59 L CB -0.041 42.080 42.059 0.104 0.000 0.953 59 L HN 0.427 nan 8.230 nan 0.000 0.454 60 F N -0.871 119.053 119.950 -0.042 0.000 2.746 60 F HA 0.121 4.648 4.527 0.000 0.000 0.297 60 F C 2.159 177.911 175.800 -0.079 0.000 1.113 60 F CA 0.494 58.479 58.000 -0.024 0.000 1.367 60 F CB 0.109 39.138 39.000 0.048 0.000 1.111 60 F HN 0.179 nan 8.300 nan 0.000 0.590 61 E N 0.569 120.657 120.200 -0.185 0.000 2.072 61 E HA -0.160 4.190 4.350 0.000 0.000 0.190 61 E C 2.606 179.079 176.600 -0.212 0.000 0.982 61 E CA 1.210 57.447 56.400 -0.272 0.000 0.803 61 E CB 0.038 29.543 29.700 -0.325 0.000 0.755 61 E HN 0.382 nan 8.360 nan 0.000 0.453 62 R N 1.467 121.874 120.500 -0.156 0.000 2.103 62 R HA -0.169 4.171 4.340 0.000 0.000 0.234 62 R C 2.109 178.347 176.300 -0.102 0.000 1.132 62 R CA 2.083 58.120 56.100 -0.106 0.000 0.925 62 R CB -1.412 28.842 30.300 -0.076 0.000 0.842 62 R HN -0.032 nan 8.270 nan 0.000 0.430 63 K N 0.405 120.718 120.400 -0.145 0.000 2.520 63 K HA 0.099 4.419 4.320 0.000 0.000 0.197 63 K C 1.824 178.282 176.600 -0.238 0.000 1.043 63 K CA 0.815 56.996 56.287 -0.176 0.000 0.944 63 K CB -0.233 32.133 32.500 -0.223 0.000 0.770 63 K HN 0.511 nan 8.250 nan 0.000 0.480 64 L N -0.934 120.121 121.223 -0.280 0.000 2.262 64 L HA -0.034 4.306 4.340 0.000 0.000 0.197 64 L C 2.570 179.471 176.870 0.051 0.000 1.073 64 L CA 1.075 55.790 54.840 -0.209 0.000 0.800 64 L CB -0.421 41.456 42.059 -0.303 0.000 0.987 64 L HN 0.279 nan 8.230 nan 0.000 0.470 65 E N 0.121 120.342 120.200 0.034 0.000 2.204 65 E HA -0.214 4.136 4.350 0.000 0.000 0.195 65 E C 1.916 178.527 176.600 0.018 0.000 0.990 65 E CA 1.853 58.272 56.400 0.031 0.000 0.821 65 E CB -0.937 28.722 29.700 -0.068 0.000 0.750 65 E HN 0.446 nan 8.360 nan 0.000 0.477 66 M N 0.081 119.705 119.600 0.039 0.000 2.628 66 M HA 0.376 4.856 4.480 0.000 0.000 0.232 66 M C 1.081 177.346 176.300 -0.058 0.000 1.128 66 M CA 1.416 56.730 55.300 0.023 0.000 1.040 66 M CB -0.879 31.770 32.600 0.082 0.000 1.608 66 M HN 0.527 nan 8.290 nan 0.000 0.507 67 H N -0.898 118.117 119.070 -0.092 0.000 3.064 67 H HA 0.429 4.985 4.556 0.000 0.000 0.232 67 H C 0.078 175.230 175.328 -0.294 0.000 1.308 67 H CA -0.273 55.683 56.048 -0.154 0.000 1.010 67 H CB -0.163 29.532 29.762 -0.110 0.000 2.408 67 H HN 0.743 nan 8.280 nan 0.000 0.599 68 Q N 0.113 119.849 119.800 -0.107 0.000 2.437 68 Q HA -0.258 4.082 4.340 0.000 0.000 0.274 68 Q C 1.114 177.003 176.000 -0.185 0.000 1.165 68 Q CA 0.959 56.705 55.803 -0.095 0.000 0.925 68 Q CB -1.656 26.885 28.738 -0.328 0.000 1.327 68 Q HN 0.835 nan 8.270 nan 0.000 0.505 69 G N -0.278 108.393 108.800 -0.215 0.000 2.198 69 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 69 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 69 G C -0.293 174.497 174.900 -0.184 0.000 1.025 69 G CA 0.376 45.105 45.100 -0.619 0.000 0.769 69 G HN 0.769 nan 8.290 nan 0.000 0.507 70 H N -0.169 118.828 119.070 -0.122 0.000 3.092 70 H HA 0.296 4.852 4.556 0.000 0.000 0.263 70 H C 1.808 177.104 175.328 -0.054 0.000 1.611 70 H CA -0.656 55.356 56.048 -0.060 0.000 1.457 70 H CB 0.617 30.385 29.762 0.011 0.000 1.731 70 H HN 0.259 nan 8.280 nan 0.000 0.532 71 L N 2.670 123.929 121.223 0.060 0.000 1.981 71 L HA -0.322 4.018 4.340 0.000 0.000 0.237 71 L C 2.213 179.161 176.870 0.129 0.000 1.095 71 L CA 1.697 56.597 54.840 0.100 0.000 0.820 71 L CB -0.834 41.286 42.059 0.102 0.000 0.914 71 L HN 0.492 nan 8.230 nan 0.000 0.442 72 L N -0.308 120.967 121.223 0.087 0.000 2.230 72 L HA -0.295 4.045 4.340 0.000 0.000 0.217 72 L C 2.497 179.407 176.870 0.067 0.000 1.090 72 L CA 2.939 57.820 54.840 0.068 0.000 0.771 72 L CB -1.382 40.694 42.059 0.028 0.000 0.892 72 L HN 0.528 nan 8.230 nan 0.000 0.438 73 K N -1.136 119.301 120.400 0.062 0.000 2.102 73 K HA 0.032 4.352 4.320 0.000 0.000 0.206 73 K C 2.141 178.733 176.600 -0.012 0.000 1.031 73 K CA 1.171 57.482 56.287 0.040 0.000 0.962 73 K CB -1.508 31.038 32.500 0.076 0.000 0.811 73 K HN 0.616 nan 8.250 nan 0.000 0.453 74 S N 1.263 116.919 115.700 -0.073 0.000 2.400 74 S HA -0.207 4.263 4.470 0.000 0.000 0.234 74 S C 2.392 177.014 174.600 0.037 0.000 1.049 74 S CA 1.767 59.840 58.200 -0.212 0.000 1.039 74 S CB -0.904 62.118 63.200 -0.297 0.000 0.856 74 S HN 0.900 nan 8.310 nan 0.000 0.465 75 A N 2.053 125.032 122.820 0.264 0.000 1.835 75 A HA 0.014 4.334 4.320 0.000 0.000 0.215 75 A C 2.517 180.211 177.584 0.184 0.000 1.199 75 A CA 1.913 54.174 52.037 0.373 0.000 0.615 75 A CB -1.354 17.794 19.000 0.246 0.000 0.838 75 A HN 0.537 nan 8.150 nan 0.000 0.444 76 V N 0.367 120.345 119.914 0.107 0.000 2.324 76 V HA -0.263 3.857 4.120 0.000 0.000 0.250 76 V C 3.013 179.138 176.094 0.052 0.000 1.060 76 V CA 2.870 65.215 62.300 0.073 0.000 1.042 76 V CB -1.846 30.006 31.823 0.049 0.000 0.650 76 V HN 0.786 nan 8.190 nan 0.000 0.450 77 E N 0.174 120.372 120.200 -0.003 0.000 2.153 77 E HA -0.227 4.123 4.350 0.000 0.000 0.194 77 E C 2.071 178.660 176.600 -0.019 0.000 0.988 77 E CA 1.635 58.007 56.400 -0.048 0.000 0.811 77 E CB -0.539 29.042 29.700 -0.199 0.000 0.746 77 E HN 0.466 nan 8.360 nan 0.000 0.466 78 L N 0.508 121.755 121.223 0.041 0.000 2.044 78 L HA 0.239 4.579 4.340 0.000 0.000 0.205 78 L C 2.790 179.726 176.870 0.110 0.000 1.075 78 L CA 2.248 57.129 54.840 0.068 0.000 0.747 78 L CB -1.057 41.147 42.059 0.241 0.000 0.903 78 L HN 0.335 nan 8.230 nan 0.000 0.435 79 A N 0.079 123.033 122.820 0.223 0.000 1.873 79 A HA -0.298 4.022 4.320 0.000 0.000 0.218 79 A C 2.567 180.288 177.584 0.229 0.000 1.193 79 A CA 3.281 55.509 52.037 0.318 0.000 0.629 79 A CB -1.302 17.819 19.000 0.201 0.000 0.826 79 A HN 0.476 nan 8.150 nan 0.000 0.447 80 K N -0.422 120.043 120.400 0.110 0.000 2.242 80 K HA -0.272 4.048 4.320 0.000 0.000 0.206 80 K C 1.525 178.138 176.600 0.021 0.000 1.045 80 K CA 2.253 58.579 56.287 0.064 0.000 0.930 80 K CB -1.275 31.244 32.500 0.032 0.000 0.726 80 K HN 0.591 nan 8.250 nan 0.000 0.462 81 D N -1.473 118.884 120.400 -0.071 0.000 2.309 81 D HA -0.099 4.541 4.640 0.000 0.000 0.212 81 D C 1.379 177.523 176.300 -0.259 0.000 0.968 81 D CA 0.512 54.372 54.000 -0.234 0.000 0.882 81 D CB -0.019 40.511 40.800 -0.450 0.000 0.918 81 D HN 0.740 nan 8.370 nan 0.000 0.503 82 W N 0.514 121.825 121.300 0.018 0.000 2.996 82 W HA 0.154 4.814 4.660 0.000 0.000 0.270 82 W C 0.394 176.919 176.519 0.012 0.000 1.280 82 W CA -0.166 57.187 57.345 0.015 0.000 1.549 82 W CB 0.171 29.640 29.460 0.014 0.000 1.079 82 W HN -0.098 nan 8.180 nan 0.000 0.629 83 R N 1.128 121.745 120.500 0.195 0.000 4.231 83 R HA 0.162 4.502 4.340 0.000 0.000 0.250 83 R C 0.596 176.939 176.300 0.072 0.000 1.600 83 R CA 0.238 56.412 56.100 0.123 0.000 1.523 83 R CB -0.050 30.313 30.300 0.104 0.000 1.422 83 R HN -0.117 nan 8.270 nan 0.000 0.759 84 T N -3.983 110.608 114.554 0.063 0.000 2.538 84 T HA 0.264 4.614 4.350 0.000 0.000 0.237 84 T C 0.248 174.968 174.700 0.034 0.000 0.818 84 T CA -0.504 61.617 62.100 0.034 0.000 1.193 84 T CB 0.917 69.792 68.868 0.011 0.000 1.497 84 T HN -0.019 nan 8.240 nan 0.000 0.503 85 D N -0.548 119.866 120.400 0.023 0.000 2.423 85 D HA 0.226 4.866 4.640 0.000 0.000 0.212 85 D C 0.649 176.962 176.300 0.021 0.000 1.060 85 D CA 0.013 54.026 54.000 0.021 0.000 0.872 85 D CB 0.476 41.284 40.800 0.014 0.000 1.012 85 D HN 0.405 nan 8.370 nan 0.000 0.503 86 R N 1.151 121.660 120.500 0.016 0.000 2.352 86 R HA 0.653 4.993 4.340 0.000 0.000 0.304 86 R C -0.698 175.608 176.300 0.011 0.000 1.104 86 R CA -0.444 55.663 56.100 0.012 0.000 0.991 86 R CB 0.612 30.911 30.300 -0.001 0.000 1.140 86 R HN -0.010 nan 8.270 nan 0.000 0.540 87 A N 3.456 126.302 122.820 0.043 0.000 2.310 87 A HA 0.227 4.547 4.320 0.000 0.000 0.260 87 A C -0.211 177.397 177.584 0.039 0.000 1.112 87 A CA -0.485 51.599 52.037 0.078 0.000 0.804 87 A CB 0.425 19.522 19.000 0.162 0.000 1.081 87 A HN 0.774 nan 8.150 nan 0.000 0.499 88 L N 1.221 122.471 121.223 0.046 0.000 2.603 88 L HA 0.291 4.631 4.340 0.000 0.000 0.242 88 L C 0.659 177.700 176.870 0.285 0.000 1.169 88 L CA -0.359 54.471 54.840 -0.016 0.000 1.029 88 L CB -0.774 41.005 42.059 -0.466 0.000 1.361 88 L HN 1.051 nan 8.230 nan 0.000 0.439 89 R N 0.794 121.415 120.500 0.201 0.000 3.812 89 R HA -0.319 4.021 4.340 0.000 0.000 0.448 89 R C -0.000 176.447 176.300 0.245 0.000 0.241 89 R CA 1.773 57.987 56.100 0.191 0.000 1.418 89 R CB -1.340 29.056 30.300 0.160 0.000 0.951 89 R HN 0.444 nan 8.270 nan 0.000 0.584 90 K N -0.172 120.365 120.400 0.228 0.000 2.712 90 K HA 0.565 4.885 4.320 0.000 0.000 0.274 90 K C -2.002 174.633 176.600 0.058 0.000 1.025 90 K CA -0.401 55.931 56.287 0.075 0.000 0.904 90 K CB 0.824 33.320 32.500 -0.008 0.000 1.392 90 K HN 0.267 nan 8.250 nan 0.000 0.392 91 L N 2.487 123.687 121.223 -0.038 0.000 2.325 91 L HA 0.459 4.799 4.340 0.000 0.000 0.281 91 L C 0.254 177.090 176.870 -0.057 0.000 1.004 91 L CA -0.869 53.974 54.840 0.005 0.000 0.823 91 L CB 2.092 44.209 42.059 0.097 0.000 1.236 91 L HN 0.762 nan 8.230 nan 0.000 0.415 92 E N 3.980 124.161 120.200 -0.031 0.000 1.842 92 E HA 0.525 4.875 4.350 0.000 0.000 0.278 92 E C -0.260 176.318 176.600 -0.037 0.000 1.171 92 E CA -0.044 56.328 56.400 -0.047 0.000 1.127 92 E CB 0.292 29.967 29.700 -0.042 0.000 1.100 92 E HN 0.609 nan 8.360 nan 0.000 0.456 93 A N 1.805 124.600 122.820 -0.042 0.000 2.489 93 A HA 0.629 4.949 4.320 0.000 0.000 0.293 93 A C -1.129 176.441 177.584 -0.024 0.000 1.004 93 A CA -0.789 51.241 52.037 -0.012 0.000 0.626 93 A CB 1.011 20.036 19.000 0.041 0.000 1.345 93 A HN 0.278 nan 8.150 nan 0.000 0.447 94 M N 0.225 119.825 119.600 0.001 0.000 2.550 94 M HA 0.634 5.114 4.480 0.000 0.000 0.292 94 M C -1.701 174.614 176.300 0.025 0.000 1.221 94 M CA -0.707 54.582 55.300 -0.017 0.000 0.873 94 M CB 2.119 34.689 32.600 -0.049 0.000 1.727 94 M HN 0.571 nan 8.290 nan 0.000 0.459 95 L N 2.308 123.529 121.223 -0.002 0.000 2.362 95 L HA 0.640 4.980 4.340 0.000 0.000 0.271 95 L C -1.208 175.629 176.870 -0.055 0.000 1.002 95 L CA -0.236 54.609 54.840 0.008 0.000 0.818 95 L CB 2.000 44.050 42.059 -0.016 0.000 1.298 95 L HN 0.590 nan 8.230 nan 0.000 0.420 96 I N 4.756 125.308 120.570 -0.030 0.000 2.390 96 I HA 0.402 4.572 4.170 0.000 0.000 0.283 96 I C -0.823 175.285 176.117 -0.016 0.000 1.016 96 I CA -0.762 60.514 61.300 -0.042 0.000 1.151 96 I CB 1.502 39.478 38.000 -0.039 0.000 1.293 96 I HN 0.338 nan 8.210 nan 0.000 0.458 97 V N 3.591 123.480 119.914 -0.042 0.000 2.555 97 V HA 1.010 5.130 4.120 0.000 0.000 0.302 97 V C -0.293 175.835 176.094 0.057 0.000 1.038 97 V CA -0.437 61.880 62.300 0.030 0.000 0.887 97 V CB 1.506 33.313 31.823 -0.026 0.000 0.991 97 V HN 0.741 nan 8.190 nan 0.000 0.434 98 A N 3.428 126.301 122.820 0.089 0.000 2.566 98 A HA 0.845 5.165 4.320 0.000 0.000 0.297 98 A C -1.185 176.444 177.584 0.074 0.000 1.059 98 A CA -0.247 51.830 52.037 0.068 0.000 0.691 98 A CB 1.874 20.897 19.000 0.039 0.000 1.282 98 A HN 1.220 nan 8.150 nan 0.000 0.401 99 D N 0.698 121.132 120.400 0.057 0.000 2.727 99 D HA 0.599 5.239 4.640 0.000 0.000 0.264 99 D C 1.012 177.330 176.300 0.030 0.000 1.101 99 D CA 0.247 54.273 54.000 0.044 0.000 1.122 99 D CB 0.167 40.983 40.800 0.026 0.000 1.390 99 D HN 0.568 nan 8.370 nan 0.000 0.606 100 E N -1.026 119.188 120.200 0.023 0.000 2.273 100 E HA -0.064 4.286 4.350 0.000 0.000 0.198 100 E C 1.817 178.424 176.600 0.012 0.000 1.002 100 E CA 2.872 59.283 56.400 0.019 0.000 0.828 100 E CB -1.089 28.622 29.700 0.017 0.000 0.747 100 E HN 0.694 nan 8.360 nan 0.000 0.491 101 K N -0.283 120.122 120.400 0.009 0.000 2.273 101 K HA 0.268 4.588 4.320 0.000 0.000 0.206 101 K C 1.360 177.964 176.600 0.007 0.000 1.072 101 K CA 0.856 57.145 56.287 0.004 0.000 0.953 101 K CB 0.402 32.898 32.500 -0.006 0.000 1.043 101 K HN 0.329 nan 8.250 nan 0.000 0.477 102 E N -0.189 120.019 120.200 0.013 0.000 2.334 102 E HA 0.585 4.935 4.350 0.000 0.000 0.256 102 E C -1.052 175.563 176.600 0.025 0.000 0.958 102 E CA -0.455 55.956 56.400 0.017 0.000 0.821 102 E CB 1.851 31.563 29.700 0.021 0.000 1.269 102 E HN 0.428 nan 8.360 nan 0.000 0.413 103 S N 0.000 115.713 115.700 0.021 0.000 2.592 103 S HA 0.660 5.130 4.470 0.000 0.000 0.275 103 S C -0.721 173.883 174.600 0.007 0.000 1.169 103 S CA -0.820 57.391 58.200 0.018 0.000 0.958 103 S CB 0.573 63.778 63.200 0.008 0.000 1.095 103 S HN 0.347 nan 8.310 nan 0.000 0.471 104 L N 2.374 123.596 121.223 -0.001 0.000 2.251 104 L HA 0.737 5.077 4.340 0.000 0.000 0.244 104 L C -1.122 175.718 176.870 -0.049 0.000 1.095 104 L CA -1.226 53.601 54.840 -0.020 0.000 0.910 104 L CB 2.005 44.056 42.059 -0.013 0.000 1.516 104 L HN 0.834 nan 8.230 nan 0.000 0.429 105 I N 1.189 121.724 120.570 -0.058 0.000 2.571 105 I HA 0.507 4.677 4.170 0.000 0.000 0.289 105 I C -1.679 174.390 176.117 -0.080 0.000 1.115 105 I CA -0.316 60.941 61.300 -0.072 0.000 1.045 105 I CB 1.858 39.824 38.000 -0.056 0.000 1.238 105 I HN 0.426 nan 8.210 nan 0.000 0.424 106 I N 6.391 126.898 120.570 -0.105 0.000 2.466 106 I HA 0.377 4.547 4.170 0.000 0.000 0.289 106 I C 0.135 176.199 176.117 -0.088 0.000 1.026 106 I CA -0.580 60.667 61.300 -0.089 0.000 1.078 106 I CB 2.261 40.192 38.000 -0.116 0.000 1.249 106 I HN 0.549 nan 8.210 nan 0.000 0.429 107 T N 0.944 115.425 114.554 -0.121 0.000 2.928 107 T HA 0.367 4.717 4.350 0.000 0.000 0.284 107 T C 1.138 175.620 174.700 -0.364 0.000 1.008 107 T CA -0.486 61.502 62.100 -0.187 0.000 1.057 107 T CB 1.778 70.532 68.868 -0.191 0.000 1.018 107 T HN 0.763 nan 8.240 nan 0.000 0.493 108 G N 0.829 109.403 108.800 -0.375 0.000 2.776 108 G HA2 0.077 4.037 3.960 0.000 0.000 0.209 108 G HA3 0.077 4.037 3.960 0.000 0.000 0.209 108 G C 1.020 175.248 174.900 -1.121 0.000 1.145 108 G CA 0.034 44.760 45.100 -0.623 0.000 0.791 108 G HN 0.831 nan 8.290 nan 0.000 0.530 109 I N -0.159 119.902 120.570 -0.848 0.000 3.228 109 I HA 0.220 4.390 4.170 0.000 0.000 0.279 109 I C 1.463 177.050 176.117 -0.884 0.000 1.221 109 I CA 0.649 61.501 61.300 -0.746 0.000 1.458 109 I CB 0.223 38.008 38.000 -0.357 0.000 1.105 109 I HN 0.211 nan 8.210 nan 0.000 0.445 110 G N 3.236 111.540 108.800 -0.828 0.000 2.943 110 G HA2 -0.048 3.912 3.960 0.000 0.000 0.250 110 G HA3 -0.048 3.912 3.960 0.000 0.000 0.250 110 G C -1.140 173.760 174.900 -0.000 0.000 0.996 110 G CA -0.228 44.772 45.100 -0.168 0.000 1.248 110 G HN 0.443 nan 8.290 nan 0.000 0.589 111 D N -1.649 118.743 120.400 -0.014 0.000 2.685 111 D HA 0.532 5.172 4.640 0.000 0.000 0.236 111 D C -0.609 175.692 176.300 0.002 0.000 1.233 111 D CA -0.539 53.464 54.000 0.004 0.000 0.760 111 D CB 1.236 42.015 40.800 -0.034 0.000 1.410 111 D HN 0.758 nan 8.370 nan 0.000 0.439 112 V N -0.009 119.913 119.914 0.014 0.000 2.555 112 V HA 0.778 4.898 4.120 0.000 0.000 0.302 112 V C -0.256 175.834 176.094 -0.006 0.000 1.038 112 V CA -0.833 61.470 62.300 0.006 0.000 0.887 112 V CB 1.793 33.633 31.823 0.029 0.000 0.991 112 V HN 0.607 nan 8.190 nan 0.000 0.434 113 V N 3.740 123.644 119.914 -0.018 0.000 2.588 113 V HA 0.451 4.571 4.120 0.000 0.000 0.304 113 V C -0.467 175.618 176.094 -0.016 0.000 1.042 113 V CA -0.629 61.660 62.300 -0.018 0.000 0.877 113 V CB 1.950 33.756 31.823 -0.028 0.000 0.996 113 V HN 0.942 nan 8.190 nan 0.000 0.425 114 Q N 3.958 123.752 119.800 -0.011 0.000 2.230 114 Q HA 0.456 4.796 4.340 0.000 0.000 0.253 114 Q C -2.255 173.738 176.000 -0.012 0.000 0.919 114 Q CA -1.603 54.195 55.803 -0.008 0.000 0.908 114 Q CB 1.871 30.607 28.738 -0.003 0.000 1.245 114 Q HN 0.514 nan 8.270 nan 0.000 0.437 115 P HA 0.016 nan 4.420 nan 0.000 0.278 115 P C -0.515 176.778 177.300 -0.011 0.000 1.270 115 P CA 0.101 63.193 63.100 -0.014 0.000 0.800 115 P CB 0.373 32.066 31.700 -0.013 0.000 1.142 116 E N -1.269 118.924 120.200 -0.012 0.000 2.303 116 E HA 0.522 4.872 4.350 0.000 0.000 0.254 116 E C 1.447 178.042 176.600 -0.008 0.000 0.979 116 E CA 0.056 56.450 56.400 -0.009 0.000 0.843 116 E CB -0.936 28.758 29.700 -0.010 0.000 1.245 116 E HN 0.424 nan 8.360 nan 0.000 0.413 117 E N 0.324 120.520 120.200 -0.006 0.000 2.257 117 E HA -0.435 3.915 4.350 0.000 0.000 0.229 117 E C 1.600 178.197 176.600 -0.006 0.000 1.089 117 E CA 3.271 59.668 56.400 -0.005 0.000 0.947 117 E CB -1.609 28.088 29.700 -0.005 0.000 0.808 117 E HN 0.891 nan 8.360 nan 0.000 0.471 118 D N -0.989 119.407 120.400 -0.007 0.000 2.088 118 D HA -0.128 4.512 4.640 0.000 0.000 0.191 118 D C 0.832 177.127 176.300 -0.008 0.000 0.992 118 D CA 1.234 55.230 54.000 -0.007 0.000 0.831 118 D CB -0.082 40.713 40.800 -0.009 0.000 0.973 118 D HN 0.596 nan 8.370 nan 0.000 0.447 119 Q N -0.551 119.243 119.800 -0.010 0.000 2.204 119 Q HA -0.053 4.287 4.340 0.000 0.000 0.275 119 Q C -1.214 174.777 176.000 -0.015 0.000 1.181 119 Q CA 0.080 55.876 55.803 -0.011 0.000 0.578 119 Q CB -1.480 27.254 28.738 -0.007 0.000 0.973 119 Q HN 0.516 nan 8.270 nan 0.000 0.347 120 I N 1.355 121.914 120.570 -0.018 0.000 2.509 120 I HA 0.592 4.762 4.170 0.000 0.000 0.293 120 I C 0.045 176.145 176.117 -0.028 0.000 1.020 120 I CA -0.855 60.431 61.300 -0.024 0.000 1.088 120 I CB 1.858 39.843 38.000 -0.024 0.000 1.267 120 I HN 0.132 nan 8.210 nan 0.000 0.430 121 L N 4.941 126.143 121.223 -0.035 0.000 2.401 121 L HA 0.860 5.200 4.340 0.000 0.000 0.266 121 L C -0.628 176.212 176.870 -0.050 0.000 0.991 121 L CA -0.607 54.209 54.840 -0.040 0.000 0.818 121 L CB 2.237 44.274 42.059 -0.037 0.000 1.321 121 L HN 0.750 nan 8.230 nan 0.000 0.413 122 A N 4.108 126.895 122.820 -0.054 0.000 2.517 122 A HA 0.874 5.194 4.320 0.000 0.000 0.297 122 A C -1.179 176.362 177.584 -0.071 0.000 1.050 122 A CA -0.427 51.572 52.037 -0.064 0.000 0.694 122 A CB 1.875 20.838 19.000 -0.063 0.000 1.277 122 A HN 0.689 nan 8.150 nan 0.000 0.400 123 I N -1.086 119.438 120.570 -0.076 0.000 3.095 123 I HA 0.983 5.153 4.170 0.000 0.000 0.310 123 I C 0.292 176.360 176.117 -0.082 0.000 1.196 123 I CA -0.414 60.839 61.300 -0.078 0.000 0.985 123 I CB 2.152 40.111 38.000 -0.069 0.000 1.250 123 I HN 2.063 nan 8.210 nan 0.000 0.446 124 G N 2.176 110.927 108.800 -0.082 0.000 2.498 124 G HA2 -0.095 3.865 3.960 0.000 0.000 0.651 124 G HA3 -0.095 3.865 3.960 0.000 0.000 0.651 124 G C 0.243 175.092 174.900 -0.084 0.000 1.284 124 G CA 0.001 45.055 45.100 -0.077 0.000 0.950 124 G HN 1.403 nan 8.290 nan 0.000 0.511 125 S N -0.784 114.881 115.700 -0.059 0.000 2.351 125 S HA 0.081 4.551 4.470 0.000 0.000 0.220 125 S C 2.400 176.943 174.600 -0.096 0.000 1.035 125 S CA 2.238 60.415 58.200 -0.039 0.000 1.031 125 S CB -0.748 62.485 63.200 0.056 0.000 0.928 125 S HN 2.265 nan 8.310 nan 0.000 0.433 126 G N 1.168 109.950 108.800 -0.030 0.000 3.234 126 G HA2 0.427 4.387 3.960 0.000 0.000 0.221 126 G HA3 0.427 4.387 3.960 0.000 0.000 0.221 126 G C 0.918 175.717 174.900 -0.169 0.000 1.229 126 G CA 0.186 45.257 45.100 -0.048 0.000 0.909 126 G HN 0.638 nan 8.290 nan 0.000 0.510 127 G N 2.063 110.735 108.800 -0.213 0.000 2.941 127 G HA2 -0.314 3.646 3.960 0.000 0.000 0.206 127 G HA3 -0.314 3.646 3.960 0.000 0.000 0.206 127 G C 1.618 176.405 174.900 -0.189 0.000 1.403 127 G CA 0.898 45.895 45.100 -0.172 0.000 0.805 127 G HN 0.424 nan 8.290 nan 0.000 0.689 128 N N 0.126 118.683 118.700 -0.239 0.000 2.251 128 N HA -0.229 4.511 4.740 0.000 0.000 0.196 128 N C 1.872 177.347 175.510 -0.058 0.000 0.993 128 N CA 1.875 54.828 53.050 -0.163 0.000 0.896 128 N CB -0.534 37.843 38.487 -0.183 0.000 0.994 128 N HN 0.692 nan 8.380 nan 0.000 0.452 129 Y N 1.195 121.491 120.300 -0.006 0.000 2.070 129 Y HA -0.166 4.384 4.550 0.000 0.000 0.279 129 Y C 2.794 178.687 175.900 -0.011 0.000 1.134 129 Y CA 0.767 58.865 58.100 -0.004 0.000 1.113 129 Y CB -0.402 38.060 38.460 0.003 0.000 0.981 129 Y HN 0.067 nan 8.280 nan 0.000 0.487 130 A N 0.229 123.126 122.820 0.130 0.000 1.948 130 A HA -0.236 4.084 4.320 0.000 0.000 0.220 130 A C 2.123 179.715 177.584 0.014 0.000 1.177 130 A CA 1.821 53.887 52.037 0.049 0.000 0.636 130 A CB -1.046 17.958 19.000 0.007 0.000 0.815 130 A HN 0.494 nan 8.150 nan 0.000 0.449 131 L N 0.246 121.470 121.223 0.001 0.000 1.970 131 L HA -0.132 4.208 4.340 0.000 0.000 0.212 131 L C 2.406 179.279 176.870 0.006 0.000 1.071 131 L CA 2.878 57.711 54.840 -0.012 0.000 0.751 131 L CB -1.169 40.873 42.059 -0.028 0.000 0.889 131 L HN 0.276 nan 8.230 nan 0.000 0.432 132 S N 0.221 115.939 115.700 0.029 0.000 2.402 132 S HA -0.222 4.248 4.470 0.000 0.000 0.233 132 S C 2.050 176.666 174.600 0.027 0.000 1.030 132 S CA 1.256 59.477 58.200 0.035 0.000 1.003 132 S CB -0.820 62.420 63.200 0.068 0.000 0.813 132 S HN 0.739 nan 8.310 nan 0.000 0.477 133 A N 1.739 124.577 122.820 0.030 0.000 1.854 133 A HA 0.225 4.545 4.320 0.000 0.000 0.214 133 A C 2.383 179.967 177.584 -0.001 0.000 1.192 133 A CA 1.567 53.614 52.037 0.015 0.000 0.611 133 A CB -1.331 17.679 19.000 0.018 0.000 0.832 133 A HN 0.507 nan 8.150 nan 0.000 0.442 134 A N 0.165 122.979 122.820 -0.009 0.000 1.848 134 A HA -0.259 4.061 4.320 0.000 0.000 0.217 134 A C 2.192 179.769 177.584 -0.013 0.000 1.220 134 A CA 1.992 54.017 52.037 -0.020 0.000 0.645 134 A CB -0.815 18.168 19.000 -0.029 0.000 0.842 134 A HN 0.544 nan 8.150 nan 0.000 0.451 135 R N -0.700 119.795 120.500 -0.009 0.000 2.159 135 R HA -0.267 4.073 4.340 0.000 0.000 0.252 135 R C 2.461 178.759 176.300 -0.003 0.000 1.144 135 R CA 1.623 57.719 56.100 -0.006 0.000 0.961 135 R CB -0.787 29.511 30.300 -0.003 0.000 0.877 135 R HN 0.585 nan 8.270 nan 0.000 0.444 136 A N 1.105 123.924 122.820 -0.000 0.000 1.873 136 A HA -0.204 4.116 4.320 0.000 0.000 0.218 136 A C 2.059 179.642 177.584 -0.002 0.000 1.193 136 A CA 1.420 53.457 52.037 0.001 0.000 0.629 136 A CB -0.507 18.495 19.000 0.003 0.000 0.826 136 A HN 0.106 nan 8.150 nan 0.000 0.447 137 L N -0.635 120.585 121.223 -0.005 0.000 1.950 137 L HA -0.105 4.235 4.340 0.000 0.000 0.210 137 L C 2.640 179.507 176.870 -0.005 0.000 1.079 137 L CA 1.689 56.526 54.840 -0.006 0.000 0.754 137 L CB -1.221 40.832 42.059 -0.011 0.000 0.889 137 L HN 0.195 nan 8.230 nan 0.000 0.433 138 V N -0.041 119.869 119.914 -0.008 0.000 2.311 138 V HA -0.390 3.730 4.120 0.000 0.000 0.256 138 V C 2.423 178.515 176.094 -0.004 0.000 1.077 138 V CA 2.222 64.518 62.300 -0.007 0.000 1.067 138 V CB -0.663 31.155 31.823 -0.009 0.000 0.659 138 V HN 0.541 nan 8.190 nan 0.000 0.451 139 E N -0.613 119.585 120.200 -0.004 0.000 2.216 139 E HA -0.053 4.297 4.350 0.000 0.000 0.192 139 E C 1.322 177.921 176.600 -0.001 0.000 0.988 139 E CA 0.771 57.169 56.400 -0.002 0.000 0.834 139 E CB -0.058 29.641 29.700 -0.002 0.000 0.772 139 E HN 0.632 nan 8.360 nan 0.000 0.479 140 N N 0.132 118.831 118.700 -0.001 0.000 2.200 140 N HA 0.039 4.779 4.740 0.000 0.000 0.224 140 N C -0.385 175.126 175.510 0.000 0.000 1.179 140 N CA 0.228 53.277 53.050 -0.000 0.000 0.877 140 N CB 1.716 40.203 38.487 -0.000 0.000 1.072 140 N HN -0.055 nan 8.380 nan 0.000 0.519 141 T N 0.020 114.574 114.554 0.000 0.000 2.868 141 T HA 0.182 4.532 4.350 0.000 0.000 0.306 141 T C -1.573 173.128 174.700 0.002 0.000 1.224 141 T CA -0.409 61.692 62.100 0.001 0.000 1.012 141 T CB 1.564 70.433 68.868 0.001 0.000 1.221 141 T HN -0.183 nan 8.240 nan 0.000 0.499 142 E N 3.562 123.764 120.200 0.003 0.000 2.127 142 E HA 0.327 4.677 4.350 0.000 0.000 0.262 142 E C -0.536 176.068 176.600 0.007 0.000 1.144 142 E CA -0.093 56.309 56.400 0.004 0.000 1.144 142 E CB 0.106 29.808 29.700 0.004 0.000 1.297 142 E HN 0.456 nan 8.360 nan 0.000 0.469 143 L N 1.146 122.373 121.223 0.007 0.000 2.334 143 L HA 0.280 4.620 4.340 0.000 0.000 0.273 143 L C 0.735 177.614 176.870 0.015 0.000 1.013 143 L CA -0.951 53.896 54.840 0.011 0.000 0.816 143 L CB 1.698 43.762 42.059 0.007 0.000 1.278 143 L HN 0.201 nan 8.230 nan 0.000 0.431 144 S N 1.267 116.983 115.700 0.027 0.000 2.552 144 S HA 0.092 4.562 4.470 0.000 0.000 0.289 144 S C 1.188 175.814 174.600 0.043 0.000 1.304 144 S CA -0.064 58.160 58.200 0.039 0.000 1.063 144 S CB 1.404 64.638 63.200 0.057 0.000 0.848 144 S HN 0.749 nan 8.310 nan 0.000 0.499 145 A N 2.098 124.941 122.820 0.038 0.000 2.032 145 A HA -0.201 4.119 4.320 0.000 0.000 0.221 145 A C 2.098 179.697 177.584 0.025 0.000 1.165 145 A CA 1.854 53.904 52.037 0.022 0.000 0.645 145 A CB -1.171 17.843 19.000 0.022 0.000 0.807 145 A HN 1.066 nan 8.150 nan 0.000 0.453 146 H N -0.504 118.550 119.070 -0.028 0.000 2.276 146 H HA -0.018 4.538 4.556 0.000 0.000 0.307 146 H C 1.930 177.229 175.328 -0.049 0.000 1.061 146 H CA 1.673 57.698 56.048 -0.038 0.000 1.336 146 H CB -0.207 29.540 29.762 -0.025 0.000 1.396 146 H HN 0.608 nan 8.280 nan 0.000 0.503 147 E N 0.377 120.659 120.200 0.137 0.000 2.147 147 E HA -0.175 4.175 4.350 0.000 0.000 0.199 147 E C 2.494 179.063 176.600 -0.051 0.000 1.005 147 E CA 1.350 57.785 56.400 0.058 0.000 0.810 147 E CB 0.033 29.778 29.700 0.074 0.000 0.736 147 E HN 0.494 nan 8.360 nan 0.000 0.460 148 I N 0.155 120.695 120.570 -0.050 0.000 2.090 148 I HA -0.262 3.908 4.170 0.000 0.000 0.236 148 I C 2.346 178.387 176.117 -0.127 0.000 1.064 148 I CA 0.862 62.121 61.300 -0.067 0.000 1.324 148 I CB -0.362 37.611 38.000 -0.045 0.000 1.044 148 I HN 0.015 nan 8.210 nan 0.000 0.399 149 V N 0.867 120.681 119.914 -0.167 0.000 2.546 149 V HA -0.292 3.828 4.120 0.000 0.000 0.254 149 V C 2.515 178.397 176.094 -0.352 0.000 1.076 149 V CA 1.838 64.000 62.300 -0.231 0.000 1.087 149 V CB -0.712 30.970 31.823 -0.234 0.000 0.674 149 V HN 0.473 nan 8.190 nan 0.000 0.470 150 E N 0.925 120.887 120.200 -0.396 0.000 2.008 150 E HA -0.188 4.162 4.350 0.000 0.000 0.191 150 E C 2.539 178.954 176.600 -0.308 0.000 0.986 150 E CA 1.861 57.982 56.400 -0.464 0.000 0.807 150 E CB -0.211 29.289 29.700 -0.334 0.000 0.766 150 E HN 0.548 nan 8.360 nan 0.000 0.450 151 K N 0.920 121.229 120.400 -0.152 0.000 2.059 151 K HA -0.156 4.164 4.320 0.000 0.000 0.212 151 K C 2.395 178.958 176.600 -0.061 0.000 1.050 151 K CA 2.101 58.350 56.287 -0.064 0.000 0.927 151 K CB -1.302 31.177 32.500 -0.034 0.000 0.714 151 K HN 0.180 nan 8.250 nan 0.000 0.447 152 S N 0.584 116.229 115.700 -0.093 0.000 2.382 152 S HA -0.027 4.443 4.470 0.000 0.000 0.228 152 S C 2.017 176.584 174.600 -0.054 0.000 1.027 152 S CA 1.269 59.432 58.200 -0.062 0.000 0.991 152 S CB -0.306 62.851 63.200 -0.071 0.000 0.823 152 S HN 0.454 nan 8.310 nan 0.000 0.469 153 L N 0.885 122.013 121.223 -0.158 0.000 2.012 153 L HA -0.171 4.169 4.340 0.000 0.000 0.210 153 L C 2.748 179.711 176.870 0.155 0.000 1.073 153 L CA 1.549 56.323 54.840 -0.111 0.000 0.748 153 L CB -0.537 41.161 42.059 -0.602 0.000 0.891 153 L HN 0.304 nan 8.230 nan 0.000 0.431 154 R N 0.407 121.025 120.500 0.196 0.000 2.103 154 R HA -0.246 4.095 4.340 0.000 0.000 0.234 154 R C 2.270 178.650 176.300 0.133 0.000 1.132 154 R CA 2.040 58.299 56.100 0.265 0.000 0.925 154 R CB -0.355 30.068 30.300 0.204 0.000 0.842 154 R HN 0.088 nan 8.270 nan 0.000 0.430 155 I N 1.197 121.812 120.570 0.075 0.000 2.143 155 I HA -0.347 3.823 4.170 0.000 0.000 0.245 155 I C 2.464 178.613 176.117 0.052 0.000 1.068 155 I CA 2.016 63.342 61.300 0.043 0.000 1.326 155 I CB -0.840 37.178 38.000 0.030 0.000 1.028 155 I HN 0.410 nan 8.210 nan 0.000 0.412 156 A N -0.007 122.874 122.820 0.102 0.000 1.902 156 A HA -0.066 4.254 4.320 0.000 0.000 0.217 156 A C 2.495 180.163 177.584 0.139 0.000 1.181 156 A CA 1.741 53.875 52.037 0.162 0.000 0.623 156 A CB -1.498 17.610 19.000 0.180 0.000 0.818 156 A HN 0.470 nan 8.150 nan 0.000 0.443 157 G N -0.580 108.300 108.800 0.133 0.000 2.448 157 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 157 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 157 G C 0.800 175.720 174.900 0.034 0.000 1.127 157 G CA 1.073 46.230 45.100 0.095 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.552 158 D N -0.344 120.066 120.400 0.018 0.000 2.336 158 D HA 0.184 4.824 4.640 0.000 0.000 0.229 158 D C 1.811 178.071 176.300 -0.068 0.000 1.061 158 D CA 0.197 54.183 54.000 -0.024 0.000 0.875 158 D CB 0.437 41.225 40.800 -0.020 0.000 0.904 158 D HN 0.425 nan 8.370 nan 0.000 0.525 159 I N -1.294 119.228 120.570 -0.079 0.000 4.399 159 I HA 0.056 4.226 4.170 0.000 0.000 0.301 159 I C 0.544 176.602 176.117 -0.099 0.000 1.198 159 I CA -0.033 61.156 61.300 -0.184 0.000 1.315 159 I CB 0.959 38.695 38.000 -0.441 0.000 1.452 159 I HN -0.077 nan 8.210 nan 0.000 0.457 160 C N 3.265 122.597 119.300 0.053 0.000 2.499 160 C HA 0.252 4.712 4.460 0.000 0.000 0.386 160 C C 2.111 177.108 174.990 0.010 0.000 1.293 160 C CA -0.541 58.561 59.018 0.141 0.000 1.884 160 C CB 0.293 28.195 27.740 0.269 0.000 2.509 160 C HN 0.364 nan 8.230 nan 0.000 0.566 161 V N 3.352 123.190 119.914 -0.127 0.000 3.305 161 V HA 0.158 4.278 4.120 0.000 0.000 0.269 161 V C 0.728 176.609 176.094 -0.355 0.000 1.157 161 V CA 1.221 63.342 62.300 -0.298 0.000 1.157 161 V CB -1.046 30.484 31.823 -0.489 0.000 0.772 161 V HN 0.784 nan 8.190 nan 0.000 0.498 162 F N 0.710 120.678 119.950 0.031 0.000 2.772 162 F HA 0.546 5.073 4.527 0.000 0.000 0.302 162 F C 0.617 176.428 175.800 0.018 0.000 1.136 162 F CA -0.378 57.633 58.000 0.018 0.000 1.322 162 F CB 0.271 39.280 39.000 0.016 0.000 0.967 162 F HN 0.053 nan 8.300 nan 0.000 0.513 163 T N 0.355 115.001 114.554 0.154 0.000 2.993 163 T HA 0.325 4.675 4.350 0.000 0.000 0.312 163 T C -0.576 174.156 174.700 0.052 0.000 1.115 163 T CA -0.948 61.218 62.100 0.110 0.000 1.027 163 T CB 2.146 71.092 68.868 0.130 0.000 1.116 163 T HN 0.272 nan 8.240 nan 0.000 0.464 164 N N -0.709 118.003 118.700 0.020 0.000 2.531 164 N HA 0.482 5.222 4.740 0.000 0.000 0.290 164 N C 0.985 176.391 175.510 -0.173 0.000 1.257 164 N CA -0.875 52.139 53.050 -0.060 0.000 0.863 164 N CB 1.336 39.778 38.487 -0.075 0.000 1.320 164 N HN 0.507 nan 8.380 nan 0.000 0.538 165 T N -3.843 110.526 114.554 -0.308 0.000 3.081 165 T HA -0.013 4.338 4.350 0.000 0.000 0.255 165 T C 0.534 174.546 174.700 -1.147 0.000 1.113 165 T CA 0.147 61.844 62.100 -0.673 0.000 1.082 165 T CB -0.414 68.230 68.868 -0.373 0.000 0.939 165 T HN 0.488 nan 8.240 nan 0.000 0.506 166 N N 1.944 120.279 118.700 -0.607 0.000 2.555 166 N HA 0.246 4.986 4.740 0.000 0.000 0.244 166 N C -1.240 174.089 175.510 -0.301 0.000 1.114 166 N CA -0.353 52.439 53.050 -0.430 0.000 0.963 166 N CB -0.089 38.287 38.487 -0.185 0.000 1.276 166 N HN 0.372 nan 8.380 nan 0.000 0.510 167 F N -0.395 119.550 119.950 -0.009 0.000 2.594 167 F HA 0.610 5.137 4.527 0.000 0.000 0.335 167 F C 0.462 176.254 175.800 -0.013 0.000 1.058 167 F CA -1.599 56.389 58.000 -0.020 0.000 0.981 167 F CB 0.183 39.162 39.000 -0.036 0.000 1.289 167 F HN 0.004 nan 8.300 nan 0.000 0.490 168 T N -0.246 114.450 114.554 0.237 0.000 2.809 168 T HA 0.799 5.149 4.350 0.000 0.000 0.284 168 T C -0.826 173.904 174.700 0.051 0.000 0.992 168 T CA -0.471 61.705 62.100 0.127 0.000 0.957 168 T CB 0.534 69.454 68.868 0.086 0.000 0.942 168 T HN 0.625 nan 8.240 nan 0.000 0.439 169 I N 2.499 123.095 120.570 0.044 0.000 2.433 169 I HA 0.515 4.685 4.170 0.000 0.000 0.292 169 I C -0.274 175.881 176.117 0.064 0.000 1.001 169 I CA -0.971 60.326 61.300 -0.006 0.000 1.119 169 I CB 1.794 39.727 38.000 -0.112 0.000 1.289 169 I HN 0.504 nan 8.210 nan 0.000 0.438 170 E N 6.091 126.320 120.200 0.048 0.000 2.210 170 E HA 0.433 4.783 4.350 0.000 0.000 0.266 170 E C -0.991 175.655 176.600 0.076 0.000 0.883 170 E CA -0.551 55.893 56.400 0.073 0.000 0.761 170 E CB 2.560 32.301 29.700 0.068 0.000 1.156 170 E HN 0.714 nan 8.360 nan 0.000 0.412 171 E N 2.188 122.442 120.200 0.090 0.000 2.393 171 E HA 0.742 5.092 4.350 0.000 0.000 0.265 171 E C -0.704 175.933 176.600 0.061 0.000 0.941 171 E CA -0.961 55.487 56.400 0.080 0.000 0.801 171 E CB 1.660 31.426 29.700 0.109 0.000 1.313 171 E HN 0.183 nan 8.360 nan 0.000 0.435 172 L N 1.097 122.350 121.223 0.051 0.000 2.410 172 L HA 0.538 4.878 4.340 0.000 0.000 0.270 172 L C -2.364 174.526 176.870 0.033 0.000 0.983 172 L CA -1.900 52.966 54.840 0.043 0.000 0.822 172 L CB 2.203 44.289 42.059 0.045 0.000 1.285 172 L HN 0.568 nan 8.230 nan 0.000 0.409 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.118 63.100 0.030 0.000 0.800 173 P CB 0.000 31.716 31.700 0.027 0.000 0.726