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_O 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 -0.067 0.000 0.612 2 T N 3.160 117.708 114.554 -0.011 0.000 3.187 2 T HA 0.459 4.809 4.350 0.000 0.000 0.328 2 T C -0.822 173.850 174.700 -0.046 0.000 0.951 2 T CA -0.627 61.467 62.100 -0.009 0.000 1.049 2 T CB 0.349 69.247 68.868 0.050 0.000 1.015 2 T HN 0.447 nan 8.240 nan 0.000 0.461 3 I N 3.541 124.064 120.570 -0.078 0.000 2.355 3 I HA 0.599 4.769 4.170 0.000 0.000 0.288 3 I C -0.120 175.945 176.117 -0.087 0.000 0.999 3 I CA -1.094 60.145 61.300 -0.101 0.000 1.163 3 I CB 1.213 39.136 38.000 -0.127 0.000 1.316 3 I HN 0.338 nan 8.210 nan 0.000 0.454 4 V N 5.501 125.358 119.914 -0.094 0.000 2.823 4 V HA 0.744 4.864 4.120 0.000 0.000 0.312 4 V C -0.650 175.392 176.094 -0.088 0.000 1.072 4 V CA -0.221 62.028 62.300 -0.085 0.000 0.937 4 V CB 2.388 34.160 31.823 -0.085 0.000 1.013 4 V HN 0.835 nan 8.190 nan 0.000 0.430 5 S N 4.450 120.110 115.700 -0.067 0.000 2.672 5 S HA 0.776 5.246 4.470 0.000 0.000 0.291 5 S C -1.398 173.175 174.600 -0.044 0.000 1.145 5 S CA -0.456 57.711 58.200 -0.055 0.000 1.013 5 S CB 1.452 64.630 63.200 -0.037 0.000 1.017 5 S HN 0.795 nan 8.310 nan 0.000 0.487 6 V N 5.254 125.142 119.914 -0.044 0.000 2.628 6 V HA 0.668 4.788 4.120 0.000 0.000 0.306 6 V C 0.034 176.119 176.094 -0.015 0.000 1.045 6 V CA -0.920 61.362 62.300 -0.031 0.000 0.905 6 V CB 1.863 33.664 31.823 -0.037 0.000 0.997 6 V HN 0.856 nan 8.190 nan 0.000 0.436 7 R N 4.121 124.616 120.500 -0.008 0.000 2.435 7 R HA 0.638 4.978 4.340 0.000 0.000 0.308 7 R C -1.085 175.216 176.300 0.001 0.000 0.975 7 R CA -0.634 55.467 56.100 0.000 0.000 0.867 7 R CB 0.979 31.280 30.300 0.001 0.000 1.171 7 R HN 0.731 nan 8.270 nan 0.000 0.470 8 R N 3.546 124.049 120.500 0.006 0.000 2.522 8 R HA 0.163 4.503 4.340 0.000 0.000 0.273 8 R C -1.157 175.149 176.300 0.010 0.000 1.133 8 R CA -0.770 55.334 56.100 0.006 0.000 0.969 8 R CB 1.490 31.792 30.300 0.004 0.000 1.235 8 R HN 0.883 nan 8.270 nan 0.000 0.433 9 N N 1.037 119.742 118.700 0.008 0.000 2.806 9 N HA -0.154 4.586 4.740 0.000 0.000 0.248 9 N C 0.564 176.080 175.510 0.010 0.000 1.081 9 N CA 1.387 54.442 53.050 0.009 0.000 0.680 9 N CB -1.056 37.436 38.487 0.010 0.000 0.941 9 N HN 1.060 nan 8.380 nan 0.000 0.554 10 G N -1.334 107.472 108.800 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 -0.140 174.769 174.900 0.015 0.000 0.996 10 G CA 0.863 45.970 45.100 0.011 0.000 0.710 10 G HN 0.489 nan 8.290 nan 0.000 0.522 11 Q N -0.624 119.186 119.800 0.017 0.000 2.282 11 Q HA 0.644 4.984 4.340 0.000 0.000 0.260 11 Q C -0.481 175.534 176.000 0.024 0.000 0.964 11 Q CA -0.544 55.273 55.803 0.024 0.000 0.880 11 Q CB 2.468 31.223 28.738 0.029 0.000 1.286 11 Q HN 0.190 nan 8.270 nan 0.000 0.445 12 V N 3.037 122.969 119.914 0.029 0.000 2.483 12 V HA 0.504 4.624 4.120 0.000 0.000 0.297 12 V C -0.398 175.716 176.094 0.033 0.000 1.027 12 V CA -0.638 61.678 62.300 0.026 0.000 0.855 12 V CB 2.054 33.892 31.823 0.026 0.000 0.995 12 V HN 0.502 nan 8.190 nan 0.000 0.424 13 V N 4.766 124.691 119.914 0.018 0.000 2.864 13 V HA 0.713 4.833 4.120 0.000 0.000 0.314 13 V C -0.630 175.451 176.094 -0.022 0.000 1.073 13 V CA -0.851 61.455 62.300 0.010 0.000 0.956 13 V CB 2.368 34.188 31.823 -0.005 0.000 1.023 13 V HN 0.494 nan 8.190 nan 0.000 0.435 14 V N 2.023 121.920 119.914 -0.028 0.000 2.509 14 V HA 0.735 4.855 4.120 0.000 0.000 0.289 14 V C 0.363 176.411 176.094 -0.076 0.000 1.026 14 V CA -0.024 62.248 62.300 -0.047 0.000 0.872 14 V CB 1.541 33.356 31.823 -0.013 0.000 1.017 14 V HN 1.111 nan 8.190 nan 0.000 0.436 15 G N 2.292 111.015 108.800 -0.128 0.000 2.489 15 G HA2 0.873 4.833 3.960 0.000 0.000 0.327 15 G HA3 0.873 4.833 3.960 0.000 0.000 0.327 15 G C -0.292 174.523 174.900 -0.141 0.000 1.189 15 G CA -0.426 44.577 45.100 -0.162 0.000 0.962 15 G HN 1.100 nan 8.290 nan 0.000 0.486 16 G N -0.097 108.643 108.800 -0.100 0.000 2.703 16 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 16 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 16 G C -0.457 174.487 174.900 0.073 0.000 1.451 16 G CA -0.281 44.782 45.100 -0.063 0.000 0.869 16 G HN 0.719 nan 8.290 nan 0.000 0.516 17 D N -0.332 120.141 120.400 0.123 0.000 2.080 17 D HA 0.415 5.055 4.640 0.000 0.000 0.267 17 D C 0.902 177.243 176.300 0.068 0.000 1.165 17 D CA 0.477 54.589 54.000 0.187 0.000 0.982 17 D CB 0.550 41.429 40.800 0.132 0.000 1.172 17 D HN 1.190 nan 8.370 nan 0.000 0.503 18 G N -0.906 107.910 108.800 0.026 0.000 5.602 18 G HA2 0.045 4.005 3.960 0.000 0.000 0.197 18 G HA3 0.045 4.005 3.960 0.000 0.000 0.197 18 G C -0.560 174.347 174.900 0.011 0.000 0.705 18 G CA -0.415 44.693 45.100 0.013 0.000 0.662 18 G HN 0.433 nan 8.290 nan 0.000 0.365 19 Q N 1.455 121.266 119.800 0.017 0.000 2.430 19 Q HA 0.459 4.799 4.340 0.000 0.000 0.245 19 Q C -0.617 175.404 176.000 0.036 0.000 1.021 19 Q CA -0.385 55.437 55.803 0.030 0.000 0.867 19 Q CB 1.497 30.266 28.738 0.051 0.000 1.210 19 Q HN 0.047 nan 8.270 nan 0.000 0.487 20 V N 3.804 123.737 119.914 0.031 0.000 2.370 20 V HA 0.149 4.269 4.120 0.000 0.000 0.257 20 V C -0.099 176.013 176.094 0.030 0.000 1.064 20 V CA -0.150 62.163 62.300 0.020 0.000 0.975 20 V CB 0.668 32.503 31.823 0.019 0.000 1.067 20 V HN 0.668 nan 8.190 nan 0.000 0.485 21 S N 5.838 121.557 115.700 0.031 0.000 2.525 21 S HA 0.655 5.125 4.470 0.000 0.000 0.278 21 S C -0.449 174.152 174.600 0.003 0.000 1.234 21 S CA -0.452 57.789 58.200 0.068 0.000 1.058 21 S CB 1.530 64.832 63.200 0.169 0.000 0.983 21 S HN 0.520 nan 8.310 nan 0.000 0.495 22 L N 3.601 124.844 121.223 0.033 0.000 2.388 22 L HA 0.655 4.995 4.340 0.000 0.000 0.267 22 L C 0.641 177.532 176.870 0.034 0.000 0.995 22 L CA 0.894 55.737 54.840 0.006 0.000 0.864 22 L CB -0.040 42.023 42.059 0.007 0.000 1.216 22 L HN 0.923 nan 8.230 nan 0.000 0.430 23 G N 4.396 113.205 108.800 0.016 0.000 2.557 23 G HA2 -0.341 3.619 3.960 0.000 0.000 0.292 23 G HA3 -0.341 3.619 3.960 0.000 0.000 0.292 23 G C 0.617 175.622 174.900 0.174 0.000 1.162 23 G CA 0.425 45.560 45.100 0.058 0.000 0.964 23 G HN 0.584 nan 8.290 nan 0.000 0.541 24 N N 1.882 120.679 118.700 0.161 0.000 2.197 24 N HA 0.231 4.971 4.740 0.000 0.000 0.228 24 N C 0.695 176.276 175.510 0.118 0.000 1.212 24 N CA 1.126 54.291 53.050 0.191 0.000 0.883 24 N CB 0.969 39.518 38.487 0.103 0.000 1.107 24 N HN 0.950 nan 8.380 nan 0.000 0.519 25 T N -2.104 112.513 114.554 0.105 0.000 2.922 25 T HA 0.621 4.971 4.350 0.000 0.000 0.281 25 T C 0.111 174.858 174.700 0.077 0.000 1.005 25 T CA -0.634 61.506 62.100 0.066 0.000 0.982 25 T CB 1.977 70.871 68.868 0.043 0.000 1.158 25 T HN -0.253 nan 8.240 nan 0.000 0.566 26 V N 1.679 121.622 119.914 0.050 0.000 2.409 26 V HA 0.327 4.447 4.120 0.000 0.000 0.290 26 V C 0.961 177.073 176.094 0.031 0.000 1.017 26 V CA -0.679 61.649 62.300 0.047 0.000 0.841 26 V CB 1.113 32.958 31.823 0.036 0.000 1.003 26 V HN 1.047 nan 8.190 nan 0.000 0.426 27 M N 3.522 123.140 119.600 0.029 0.000 2.349 27 M HA 0.208 4.688 4.480 0.000 0.000 0.266 27 M C 0.617 176.930 176.300 0.021 0.000 1.076 27 M CA 1.594 56.907 55.300 0.022 0.000 1.126 27 M CB 0.215 32.825 32.600 0.017 0.000 1.392 27 M HN 0.584 nan 8.290 nan 0.000 0.440 28 K N -1.029 119.385 120.400 0.024 0.000 2.600 28 K HA 0.309 4.629 4.320 0.000 0.000 0.262 28 K C -0.950 175.663 176.600 0.022 0.000 0.935 28 K CA -0.216 56.085 56.287 0.023 0.000 0.866 28 K CB 0.978 33.496 32.500 0.030 0.000 1.354 28 K HN 0.004 nan 8.250 nan 0.000 0.419 29 G N 2.465 111.273 108.800 0.013 0.000 4.547 29 G HA2 0.165 4.125 3.960 0.000 0.000 0.301 29 G HA3 0.165 4.125 3.960 0.000 0.000 0.301 29 G C -0.190 174.707 174.900 -0.005 0.000 1.240 29 G CA -0.094 45.007 45.100 0.003 0.000 0.970 29 G HN 0.743 nan 8.290 nan 0.000 0.574 30 N N -1.398 117.309 118.700 0.012 0.000 1.986 30 N HA 0.268 5.008 4.740 0.000 0.000 0.227 30 N C 0.856 176.389 175.510 0.039 0.000 1.387 30 N CA 0.300 53.359 53.050 0.015 0.000 0.810 30 N CB 0.199 38.695 38.487 0.015 0.000 1.140 30 N HN 0.212 nan 8.380 nan 0.000 0.504 31 A N 1.261 124.113 122.820 0.053 0.000 2.577 31 A HA 0.172 4.492 4.320 0.000 0.000 0.233 31 A C 0.160 177.797 177.584 0.089 0.000 1.076 31 A CA 0.144 52.234 52.037 0.089 0.000 0.767 31 A CB 0.131 19.197 19.000 0.109 0.000 1.017 31 A HN 0.375 nan 8.150 nan 0.000 0.511 32 R N 0.878 121.458 120.500 0.134 0.000 2.207 32 R HA 0.238 4.578 4.340 0.000 0.000 0.334 32 R C 0.108 176.479 176.300 0.119 0.000 1.013 32 R CA -0.244 55.924 56.100 0.113 0.000 0.858 32 R CB 1.047 31.423 30.300 0.126 0.000 1.094 32 R HN 0.744 nan 8.270 nan 0.000 0.457 33 K N 1.037 121.371 120.400 -0.111 0.000 2.367 33 K HA 0.133 4.453 4.320 0.000 0.000 0.194 33 K C -0.090 176.134 176.600 -0.627 0.000 1.027 33 K CA 0.333 56.243 56.287 -0.630 0.000 1.075 33 K CB 0.932 33.102 32.500 -0.551 0.000 0.845 33 K HN 0.208 nan 8.250 nan 0.000 0.529 34 V N 2.642 122.451 119.914 -0.174 0.000 2.443 34 V HA 0.349 4.469 4.120 0.000 0.000 0.293 34 V C -0.276 175.848 176.094 0.050 0.000 1.021 34 V CA -1.029 61.233 62.300 -0.064 0.000 0.848 34 V CB 1.426 33.222 31.823 -0.044 0.000 0.998 34 V HN 0.099 nan 8.190 nan 0.000 0.424 35 R N 3.115 123.668 120.500 0.088 0.000 2.875 35 R HA 0.692 5.032 4.340 0.000 0.000 0.251 35 R C -0.544 175.890 176.300 0.222 0.000 1.123 35 R CA -0.990 55.197 56.100 0.145 0.000 1.064 35 R CB 1.896 32.272 30.300 0.127 0.000 1.205 35 R HN 0.571 nan 8.270 nan 0.000 0.503 36 R N 0.576 121.211 120.500 0.226 0.000 2.393 36 R HA 0.546 4.886 4.340 0.000 0.000 0.310 36 R C -0.443 175.998 176.300 0.235 0.000 0.968 36 R CA -0.567 55.658 56.100 0.208 0.000 0.867 36 R CB 1.310 31.696 30.300 0.144 0.000 1.124 36 R HN 0.300 nan 8.270 nan 0.000 0.450 37 L N 2.634 123.996 121.223 0.230 0.000 2.341 37 L HA 0.370 4.710 4.340 0.000 0.000 0.267 37 L C -0.625 176.382 176.870 0.229 0.000 1.009 37 L CA -0.991 53.962 54.840 0.189 0.000 0.819 37 L CB 1.406 43.570 42.059 0.176 0.000 1.323 37 L HN 0.735 nan 8.230 nan 0.000 0.425 38 Y N 4.596 124.893 120.300 -0.006 0.000 3.128 38 Y HA -0.310 4.240 4.550 0.000 0.000 0.187 38 Y C 0.930 176.833 175.900 0.005 0.000 1.597 38 Y CA 0.710 58.800 58.100 -0.016 0.000 1.183 38 Y CB -1.297 37.152 38.460 -0.019 0.000 1.454 38 Y HN 0.899 nan 8.280 nan 0.000 0.460 39 N N -0.210 118.518 118.700 0.046 0.000 2.717 39 N HA -0.243 4.497 4.740 0.000 0.000 0.248 39 N C 0.916 176.482 175.510 0.094 0.000 1.099 39 N CA 2.430 55.503 53.050 0.038 0.000 0.843 39 N CB -1.221 37.255 38.487 -0.018 0.000 1.155 39 N HN 1.718 nan 8.380 nan 0.000 0.580 40 G N -2.997 105.887 108.800 0.140 0.000 2.155 40 G HA2 -0.042 3.918 3.960 0.000 0.000 0.135 40 G HA3 -0.042 3.918 3.960 0.000 0.000 0.135 40 G C 0.663 175.644 174.900 0.135 0.000 1.023 40 G CA 1.162 46.337 45.100 0.125 0.000 0.688 40 G HN 0.808 nan 8.290 nan 0.000 0.499 41 K N -0.961 119.545 120.400 0.177 0.000 2.276 41 K HA 0.767 5.087 4.320 0.000 0.000 0.198 41 K C 1.331 177.969 176.600 0.064 0.000 1.052 41 K CA 1.815 58.168 56.287 0.109 0.000 0.984 41 K CB 0.185 32.729 32.500 0.074 0.000 0.836 41 K HN 1.915 nan 8.250 nan 0.000 0.490 42 V N -1.705 118.270 119.914 0.102 0.000 2.823 42 V HA 0.733 4.853 4.120 0.000 0.000 0.312 42 V C -0.516 175.679 176.094 0.167 0.000 1.072 42 V CA -1.355 61.017 62.300 0.120 0.000 0.937 42 V CB 1.638 33.543 31.823 0.136 0.000 1.013 42 V HN 0.199 nan 8.190 nan 0.000 0.430 43 L N 3.441 124.758 121.223 0.157 0.000 2.309 43 L HA 0.917 5.257 4.340 0.000 0.000 0.282 43 L C 0.289 177.279 176.870 0.200 0.000 1.036 43 L CA -0.521 54.415 54.840 0.159 0.000 0.806 43 L CB 1.742 43.863 42.059 0.103 0.000 1.220 43 L HN 1.013 nan 8.230 nan 0.000 0.429 44 A N 1.931 124.891 122.820 0.234 0.000 2.381 44 A HA 0.793 5.113 4.320 0.000 0.000 0.299 44 A C -0.369 177.306 177.584 0.152 0.000 1.049 44 A CA -0.386 51.815 52.037 0.273 0.000 0.715 44 A CB 1.639 20.991 19.000 0.587 0.000 1.222 44 A HN 0.741 nan 8.150 nan 0.000 0.428 45 G N 1.548 110.397 108.800 0.083 0.000 2.557 45 G HA2 0.654 4.614 3.960 0.000 0.000 0.310 45 G HA3 0.654 4.614 3.960 0.000 0.000 0.310 45 G C -0.649 174.238 174.900 -0.022 0.000 1.328 45 G CA -0.525 44.540 45.100 -0.059 0.000 0.945 45 G HN 0.996 nan 8.290 nan 0.000 0.494 46 F N 0.979 120.888 119.950 -0.069 0.000 2.483 46 F HA 0.904 5.431 4.527 0.000 0.000 0.329 46 F C -0.006 175.772 175.800 -0.038 0.000 1.064 46 F CA -2.229 55.750 58.000 -0.035 0.000 0.986 46 F CB 2.242 41.236 39.000 -0.010 0.000 1.218 46 F HN 0.665 nan 8.300 nan 0.000 0.484 47 A N 1.469 124.332 122.820 0.070 0.000 2.456 47 A HA 0.828 5.148 4.320 0.000 0.000 0.288 47 A C -0.293 177.306 177.584 0.025 0.000 1.042 47 A CA 0.094 52.122 52.037 -0.015 0.000 0.738 47 A CB 0.758 19.714 19.000 -0.072 0.000 1.266 47 A HN 2.083 nan 8.150 nan 0.000 0.407 48 G N 0.425 109.233 108.800 0.014 0.000 2.441 48 G HA2 0.537 4.497 3.960 0.000 0.000 0.222 48 G HA3 0.537 4.497 3.960 0.000 0.000 0.222 48 G C 0.125 175.002 174.900 -0.037 0.000 1.254 48 G CA 0.247 45.336 45.100 -0.018 0.000 0.959 48 G HN 1.706 nan 8.290 nan 0.000 0.474 49 G N 0.596 109.367 108.800 -0.049 0.000 2.351 49 G HA2 0.525 4.485 3.960 0.000 0.000 0.287 49 G HA3 0.525 4.485 3.960 0.000 0.000 0.287 49 G C 1.447 176.276 174.900 -0.117 0.000 1.159 49 G CA 1.527 46.582 45.100 -0.076 0.000 0.929 49 G HN 1.839 nan 8.290 nan 0.000 0.435 50 T N 1.705 116.166 114.554 -0.155 0.000 2.654 50 T HA -0.456 3.894 4.350 0.000 0.000 0.251 50 T C 2.414 176.854 174.700 -0.433 0.000 1.163 50 T CA 2.571 64.491 62.100 -0.300 0.000 1.136 50 T CB -0.771 67.967 68.868 -0.217 0.000 0.839 50 T HN 0.912 nan 8.240 nan 0.000 0.466 51 A N 2.424 125.109 122.820 -0.224 0.000 1.821 51 A HA -0.016 4.304 4.320 0.000 0.000 0.215 51 A C 2.102 179.641 177.584 -0.074 0.000 1.214 51 A CA 1.830 53.786 52.037 -0.136 0.000 0.608 51 A CB -1.208 17.761 19.000 -0.052 0.000 0.862 51 A HN 0.567 nan 8.150 nan 0.000 0.448 52 D N 0.010 120.391 120.400 -0.030 0.000 2.362 52 D HA -0.014 4.626 4.640 0.000 0.000 0.215 52 D C 1.861 178.188 176.300 0.045 0.000 0.978 52 D CA 1.140 55.156 54.000 0.026 0.000 0.921 52 D CB -0.080 40.730 40.800 0.018 0.000 0.895 52 D HN 0.465 nan 8.370 nan 0.000 0.494 53 A N -0.195 122.607 122.820 -0.030 0.000 1.840 53 A HA -0.091 4.229 4.320 0.000 0.000 0.214 53 A C 2.000 179.662 177.584 0.130 0.000 1.198 53 A CA 0.783 52.833 52.037 0.022 0.000 0.608 53 A CB -0.845 18.113 19.000 -0.070 0.000 0.839 53 A HN 0.270 nan 8.150 nan 0.000 0.443 54 F N 0.872 120.757 119.950 -0.108 0.000 2.146 54 F HA -0.182 4.345 4.527 0.000 0.000 0.298 54 F C 3.029 178.875 175.800 0.077 0.000 1.096 54 F CA 1.229 59.208 58.000 -0.036 0.000 1.275 54 F CB -0.636 38.327 39.000 -0.062 0.000 1.008 54 F HN 0.401 nan 8.300 nan 0.000 0.480 55 T N -0.752 113.956 114.554 0.256 0.000 2.869 55 T HA -0.255 4.095 4.350 0.000 0.000 0.270 55 T C 1.530 176.351 174.700 0.201 0.000 1.082 55 T CA 1.377 63.586 62.100 0.183 0.000 1.123 55 T CB -0.584 68.368 68.868 0.139 0.000 0.856 55 T HN 0.420 nan 8.240 nan 0.000 0.499 56 L N -1.697 119.674 121.223 0.247 0.000 2.556 56 L HA 0.416 4.756 4.340 0.000 0.000 0.226 56 L C 1.924 178.984 176.870 0.316 0.000 1.089 56 L CA 0.004 55.014 54.840 0.283 0.000 0.864 56 L CB -0.148 42.072 42.059 0.268 0.000 1.067 56 L HN 0.185 nan 8.230 nan 0.000 0.477 57 F N 1.531 121.572 119.950 0.152 0.000 2.118 57 F HA 0.029 4.556 4.527 0.000 0.000 0.293 57 F C 2.442 178.324 175.800 0.136 0.000 1.102 57 F CA 1.956 60.040 58.000 0.139 0.000 1.247 57 F CB -0.721 38.293 39.000 0.023 0.000 1.017 57 F HN 0.121 nan 8.300 nan 0.000 0.475 58 E N 0.558 120.708 120.200 -0.083 0.000 2.338 58 E HA -0.087 4.263 4.350 0.000 0.000 0.197 58 E C 1.807 178.353 176.600 -0.090 0.000 1.007 58 E CA 1.211 57.483 56.400 -0.213 0.000 0.849 58 E CB -1.087 28.561 29.700 -0.086 0.000 0.774 58 E HN 0.463 nan 8.360 nan 0.000 0.506 59 L N -1.407 119.836 121.223 0.033 0.000 2.418 59 L HA 0.264 4.604 4.340 0.000 0.000 0.218 59 L C 1.863 178.794 176.870 0.102 0.000 1.125 59 L CA 1.006 55.879 54.840 0.055 0.000 0.835 59 L CB -0.035 42.083 42.059 0.099 0.000 0.953 59 L HN 0.422 nan 8.230 nan 0.000 0.454 60 F N -0.762 119.159 119.950 -0.048 0.000 2.714 60 F HA 0.112 4.639 4.527 0.000 0.000 0.294 60 F C 2.174 177.924 175.800 -0.084 0.000 1.120 60 F CA 0.568 58.550 58.000 -0.030 0.000 1.398 60 F CB 0.087 39.110 39.000 0.039 0.000 1.120 60 F HN 0.186 nan 8.300 nan 0.000 0.589 61 E N 0.574 120.667 120.200 -0.178 0.000 2.072 61 E HA -0.179 4.171 4.350 0.000 0.000 0.190 61 E C 2.612 179.085 176.600 -0.211 0.000 0.982 61 E CA 1.306 57.542 56.400 -0.274 0.000 0.803 61 E CB 0.021 29.527 29.700 -0.323 0.000 0.755 61 E HN 0.377 nan 8.360 nan 0.000 0.453 62 R N 1.434 121.844 120.500 -0.150 0.000 2.103 62 R HA -0.174 4.166 4.340 0.000 0.000 0.234 62 R C 2.114 178.356 176.300 -0.096 0.000 1.132 62 R CA 2.100 58.140 56.100 -0.101 0.000 0.925 62 R CB -1.419 28.839 30.300 -0.071 0.000 0.842 62 R HN -0.025 nan 8.270 nan 0.000 0.430 63 K N 0.391 120.711 120.400 -0.134 0.000 2.520 63 K HA 0.099 4.419 4.320 0.000 0.000 0.197 63 K C 1.834 178.300 176.600 -0.224 0.000 1.043 63 K CA 0.817 57.008 56.287 -0.161 0.000 0.944 63 K CB -0.238 32.142 32.500 -0.200 0.000 0.770 63 K HN 0.510 nan 8.250 nan 0.000 0.480 64 L N -0.881 120.177 121.223 -0.275 0.000 2.262 64 L HA -0.042 4.298 4.340 0.000 0.000 0.197 64 L C 2.586 179.483 176.870 0.044 0.000 1.073 64 L CA 1.106 55.816 54.840 -0.216 0.000 0.800 64 L CB -0.427 41.441 42.059 -0.318 0.000 0.987 64 L HN 0.286 nan 8.230 nan 0.000 0.470 65 E N 0.094 120.314 120.200 0.033 0.000 2.153 65 E HA -0.222 4.128 4.350 0.000 0.000 0.194 65 E C 1.926 178.537 176.600 0.018 0.000 0.988 65 E CA 1.897 58.316 56.400 0.033 0.000 0.811 65 E CB -0.947 28.713 29.700 -0.066 0.000 0.746 65 E HN 0.447 nan 8.360 nan 0.000 0.466 66 M N 0.104 119.727 119.600 0.038 0.000 2.628 66 M HA 0.372 4.853 4.480 0.000 0.000 0.232 66 M C 1.100 177.365 176.300 -0.057 0.000 1.128 66 M CA 1.448 56.760 55.300 0.020 0.000 1.040 66 M CB -0.887 31.759 32.600 0.077 0.000 1.608 66 M HN 0.531 nan 8.290 nan 0.000 0.507 67 H N -0.902 118.111 119.070 -0.094 0.000 3.064 67 H HA 0.430 4.986 4.556 0.000 0.000 0.232 67 H C 0.077 175.222 175.328 -0.304 0.000 1.308 67 H CA -0.261 55.691 56.048 -0.160 0.000 1.010 67 H CB -0.137 29.557 29.762 -0.114 0.000 2.408 67 H HN 0.745 nan 8.280 nan 0.000 0.599 68 Q N 0.107 119.840 119.800 -0.111 0.000 2.437 68 Q HA -0.255 4.085 4.340 0.000 0.000 0.274 68 Q C 1.108 176.995 176.000 -0.189 0.000 1.165 68 Q CA 0.938 56.681 55.803 -0.100 0.000 0.925 68 Q CB -1.660 26.878 28.738 -0.334 0.000 1.327 68 Q HN 0.832 nan 8.270 nan 0.000 0.505 69 G N -0.232 108.438 108.800 -0.218 0.000 2.221 69 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 69 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 69 G C -0.291 174.501 174.900 -0.179 0.000 1.041 69 G CA 0.399 45.134 45.100 -0.608 0.000 0.807 69 G HN 0.772 nan 8.290 nan 0.000 0.502 70 H N -0.198 118.798 119.070 -0.124 0.000 3.092 70 H HA 0.293 4.849 4.556 0.000 0.000 0.263 70 H C 1.806 177.100 175.328 -0.058 0.000 1.611 70 H CA -0.671 55.340 56.048 -0.063 0.000 1.457 70 H CB 0.620 30.388 29.762 0.010 0.000 1.731 70 H HN 0.257 nan 8.280 nan 0.000 0.532 71 L N 2.661 123.916 121.223 0.054 0.000 1.981 71 L HA -0.324 4.016 4.340 0.000 0.000 0.237 71 L C 2.217 179.163 176.870 0.127 0.000 1.095 71 L CA 1.698 56.595 54.840 0.095 0.000 0.820 71 L CB -0.842 41.277 42.059 0.099 0.000 0.914 71 L HN 0.492 nan 8.230 nan 0.000 0.442 72 L N -0.316 120.959 121.223 0.087 0.000 2.230 72 L HA -0.297 4.043 4.340 0.000 0.000 0.217 72 L C 2.513 179.423 176.870 0.067 0.000 1.090 72 L CA 2.961 57.842 54.840 0.068 0.000 0.771 72 L CB -1.383 40.693 42.059 0.028 0.000 0.892 72 L HN 0.527 nan 8.230 nan 0.000 0.438 73 K N -1.120 119.317 120.400 0.063 0.000 2.056 73 K HA 0.026 4.346 4.320 0.000 0.000 0.205 73 K C 2.142 178.736 176.600 -0.010 0.000 1.035 73 K CA 1.197 57.509 56.287 0.041 0.000 0.955 73 K CB -1.519 31.027 32.500 0.077 0.000 0.769 73 K HN 0.621 nan 8.250 nan 0.000 0.447 74 S N 1.251 116.910 115.700 -0.069 0.000 2.409 74 S HA -0.209 4.261 4.470 0.000 0.000 0.237 74 S C 2.390 177.023 174.600 0.056 0.000 1.060 74 S CA 1.771 59.852 58.200 -0.199 0.000 1.052 74 S CB -0.908 62.121 63.200 -0.285 0.000 0.871 74 S HN 0.902 nan 8.310 nan 0.000 0.465 75 A N 2.025 125.008 122.820 0.272 0.000 1.835 75 A HA 0.015 4.335 4.320 0.000 0.000 0.215 75 A C 2.514 180.206 177.584 0.179 0.000 1.199 75 A CA 1.904 54.158 52.037 0.362 0.000 0.615 75 A CB -1.342 17.796 19.000 0.231 0.000 0.838 75 A HN 0.538 nan 8.150 nan 0.000 0.444 76 V N 0.366 120.343 119.914 0.105 0.000 2.380 76 V HA -0.254 3.866 4.120 0.000 0.000 0.251 76 V C 3.007 179.132 176.094 0.051 0.000 1.063 76 V CA 2.827 65.170 62.300 0.072 0.000 1.055 76 V CB -1.818 30.034 31.823 0.048 0.000 0.657 76 V HN 0.787 nan 8.190 nan 0.000 0.455 77 E N 0.163 120.361 120.200 -0.003 0.000 2.153 77 E HA -0.214 4.136 4.350 0.000 0.000 0.194 77 E C 2.067 178.657 176.600 -0.018 0.000 0.988 77 E CA 1.576 57.948 56.400 -0.046 0.000 0.811 77 E CB -0.514 29.069 29.700 -0.196 0.000 0.746 77 E HN 0.466 nan 8.360 nan 0.000 0.466 78 L N 0.486 121.733 121.223 0.041 0.000 2.044 78 L HA 0.246 4.586 4.340 0.000 0.000 0.205 78 L C 2.776 179.708 176.870 0.103 0.000 1.075 78 L CA 2.203 57.082 54.840 0.064 0.000 0.747 78 L CB -1.016 41.183 42.059 0.232 0.000 0.903 78 L HN 0.332 nan 8.230 nan 0.000 0.435 79 A N 0.099 123.048 122.820 0.215 0.000 1.859 79 A HA -0.288 4.032 4.320 0.000 0.000 0.217 79 A C 2.569 180.289 177.584 0.227 0.000 1.198 79 A CA 3.248 55.474 52.037 0.314 0.000 0.629 79 A CB -1.302 17.816 19.000 0.197 0.000 0.830 79 A HN 0.467 nan 8.150 nan 0.000 0.446 80 K N -0.406 120.059 120.400 0.108 0.000 2.242 80 K HA -0.279 4.041 4.320 0.000 0.000 0.206 80 K C 1.523 178.135 176.600 0.020 0.000 1.045 80 K CA 2.286 58.611 56.287 0.064 0.000 0.930 80 K CB -1.302 31.216 32.500 0.031 0.000 0.726 80 K HN 0.591 nan 8.250 nan 0.000 0.462 81 D N -1.505 118.852 120.400 -0.072 0.000 2.309 81 D HA -0.097 4.544 4.640 0.000 0.000 0.212 81 D C 1.372 177.516 176.300 -0.260 0.000 0.968 81 D CA 0.505 54.365 54.000 -0.234 0.000 0.882 81 D CB -0.021 40.510 40.800 -0.448 0.000 0.918 81 D HN 0.742 nan 8.370 nan 0.000 0.503 82 W N 0.502 121.812 121.300 0.017 0.000 2.996 82 W HA 0.155 4.815 4.660 0.000 0.000 0.270 82 W C 0.394 176.919 176.519 0.011 0.000 1.280 82 W CA -0.172 57.181 57.345 0.013 0.000 1.549 82 W CB 0.175 29.642 29.460 0.013 0.000 1.079 82 W HN -0.097 nan 8.180 nan 0.000 0.629 83 R N 1.103 121.719 120.500 0.194 0.000 4.231 83 R HA 0.160 4.500 4.340 0.000 0.000 0.250 83 R C 0.607 176.949 176.300 0.071 0.000 1.600 83 R CA 0.235 56.408 56.100 0.122 0.000 1.523 83 R CB -0.047 30.314 30.300 0.103 0.000 1.422 83 R HN -0.117 nan 8.270 nan 0.000 0.759 84 T N -4.002 110.589 114.554 0.062 0.000 2.538 84 T HA 0.264 4.614 4.350 0.000 0.000 0.237 84 T C 0.260 174.981 174.700 0.034 0.000 0.818 84 T CA -0.499 61.622 62.100 0.034 0.000 1.193 84 T CB 0.891 69.766 68.868 0.012 0.000 1.497 84 T HN -0.027 nan 8.240 nan 0.000 0.503 85 D N -0.540 119.874 120.400 0.023 0.000 2.423 85 D HA 0.226 4.866 4.640 0.000 0.000 0.212 85 D C 0.647 176.960 176.300 0.021 0.000 1.060 85 D CA 0.016 54.029 54.000 0.021 0.000 0.872 85 D CB 0.478 41.287 40.800 0.014 0.000 1.012 85 D HN 0.403 nan 8.370 nan 0.000 0.503 86 R N 1.144 121.654 120.500 0.016 0.000 2.352 86 R HA 0.655 4.995 4.340 0.000 0.000 0.304 86 R C -0.720 175.587 176.300 0.012 0.000 1.104 86 R CA -0.445 55.663 56.100 0.012 0.000 0.991 86 R CB 0.623 30.922 30.300 -0.001 0.000 1.140 86 R HN -0.010 nan 8.270 nan 0.000 0.540 87 A N 3.469 126.315 122.820 0.043 0.000 2.310 87 A HA 0.234 4.554 4.320 0.000 0.000 0.260 87 A C -0.216 177.392 177.584 0.040 0.000 1.112 87 A CA -0.500 51.585 52.037 0.079 0.000 0.804 87 A CB 0.436 19.532 19.000 0.161 0.000 1.081 87 A HN 0.774 nan 8.150 nan 0.000 0.499 88 L N 1.271 122.522 121.223 0.047 0.000 2.603 88 L HA 0.287 4.627 4.340 0.000 0.000 0.242 88 L C 0.667 177.708 176.870 0.285 0.000 1.169 88 L CA -0.354 54.477 54.840 -0.015 0.000 1.029 88 L CB -0.786 40.993 42.059 -0.466 0.000 1.361 88 L HN 1.049 nan 8.230 nan 0.000 0.439 89 R N 0.800 121.420 120.500 0.200 0.000 3.812 89 R HA -0.320 4.020 4.340 0.000 0.000 0.448 89 R C 0.007 176.453 176.300 0.244 0.000 0.241 89 R CA 1.777 57.991 56.100 0.189 0.000 1.418 89 R CB -1.339 29.056 30.300 0.159 0.000 0.951 89 R HN 0.443 nan 8.270 nan 0.000 0.584 90 K N -0.176 120.361 120.400 0.227 0.000 2.712 90 K HA 0.564 4.884 4.320 0.000 0.000 0.274 90 K C -2.007 174.629 176.600 0.059 0.000 1.025 90 K CA -0.400 55.933 56.287 0.076 0.000 0.904 90 K CB 0.828 33.323 32.500 -0.008 0.000 1.392 90 K HN 0.266 nan 8.250 nan 0.000 0.392 91 L N 2.551 123.753 121.223 -0.035 0.000 2.349 91 L HA 0.450 4.790 4.340 0.000 0.000 0.278 91 L C 0.243 177.079 176.870 -0.057 0.000 0.996 91 L CA -0.874 53.970 54.840 0.006 0.000 0.825 91 L CB 2.065 44.182 42.059 0.096 0.000 1.243 91 L HN 0.763 nan 8.230 nan 0.000 0.412 92 E N 3.994 124.175 120.200 -0.032 0.000 1.858 92 E HA 0.513 4.863 4.350 0.000 0.000 0.278 92 E C -0.212 176.365 176.600 -0.037 0.000 1.172 92 E CA -0.029 56.342 56.400 -0.048 0.000 1.127 92 E CB 0.263 29.938 29.700 -0.042 0.000 1.084 92 E HN 0.610 nan 8.360 nan 0.000 0.455 93 A N 1.795 124.589 122.820 -0.043 0.000 2.489 93 A HA 0.631 4.951 4.320 0.000 0.000 0.293 93 A C -1.137 176.432 177.584 -0.025 0.000 1.004 93 A CA -0.793 51.236 52.037 -0.013 0.000 0.626 93 A CB 0.996 20.020 19.000 0.040 0.000 1.345 93 A HN 0.277 nan 8.150 nan 0.000 0.447 94 M N 0.158 119.758 119.600 0.000 0.000 2.550 94 M HA 0.633 5.113 4.480 0.000 0.000 0.292 94 M C -1.699 174.616 176.300 0.026 0.000 1.221 94 M CA -0.689 54.600 55.300 -0.018 0.000 0.873 94 M CB 2.124 34.694 32.600 -0.049 0.000 1.727 94 M HN 0.570 nan 8.290 nan 0.000 0.459 95 L N 2.250 123.472 121.223 -0.001 0.000 2.362 95 L HA 0.646 4.986 4.340 0.000 0.000 0.271 95 L C -1.215 175.625 176.870 -0.049 0.000 1.002 95 L CA -0.253 54.594 54.840 0.012 0.000 0.818 95 L CB 2.013 44.063 42.059 -0.015 0.000 1.298 95 L HN 0.591 nan 8.230 nan 0.000 0.420 96 I N 4.615 125.171 120.570 -0.022 0.000 2.382 96 I HA 0.411 4.581 4.170 0.000 0.000 0.285 96 I C -0.842 175.272 176.117 -0.006 0.000 1.007 96 I CA -0.767 60.513 61.300 -0.035 0.000 1.142 96 I CB 1.550 39.531 38.000 -0.033 0.000 1.289 96 I HN 0.339 nan 8.210 nan 0.000 0.453 97 V N 3.599 123.495 119.914 -0.030 0.000 2.555 97 V HA 1.011 5.131 4.120 0.000 0.000 0.302 97 V C -0.307 175.829 176.094 0.069 0.000 1.038 97 V CA -0.443 61.886 62.300 0.048 0.000 0.887 97 V CB 1.515 33.346 31.823 0.013 0.000 0.991 97 V HN 0.748 nan 8.190 nan 0.000 0.434 98 A N 3.394 126.273 122.820 0.099 0.000 2.566 98 A HA 0.844 5.164 4.320 0.000 0.000 0.297 98 A C -1.184 176.447 177.584 0.078 0.000 1.059 98 A CA -0.246 51.835 52.037 0.073 0.000 0.691 98 A CB 1.866 20.892 19.000 0.043 0.000 1.282 98 A HN 1.224 nan 8.150 nan 0.000 0.401 99 D N 0.724 121.159 120.400 0.059 0.000 2.727 99 D HA 0.599 5.239 4.640 0.000 0.000 0.264 99 D C 1.006 177.324 176.300 0.030 0.000 1.101 99 D CA 0.247 54.273 54.000 0.044 0.000 1.122 99 D CB 0.175 40.990 40.800 0.025 0.000 1.390 99 D HN 0.564 nan 8.370 nan 0.000 0.606 100 E N -1.043 119.171 120.200 0.023 0.000 2.273 100 E HA -0.056 4.294 4.350 0.000 0.000 0.198 100 E C 1.808 178.416 176.600 0.013 0.000 1.002 100 E CA 2.831 59.243 56.400 0.019 0.000 0.828 100 E CB -1.082 28.628 29.700 0.017 0.000 0.747 100 E HN 0.692 nan 8.360 nan 0.000 0.491 101 K N -0.279 120.126 120.400 0.009 0.000 2.273 101 K HA 0.269 4.589 4.320 0.000 0.000 0.206 101 K C 1.346 177.950 176.600 0.007 0.000 1.072 101 K CA 0.850 57.139 56.287 0.004 0.000 0.953 101 K CB 0.403 32.900 32.500 -0.007 0.000 1.043 101 K HN 0.327 nan 8.250 nan 0.000 0.477 102 E N -0.169 120.040 120.200 0.014 0.000 2.334 102 E HA 0.586 4.936 4.350 0.000 0.000 0.256 102 E C -1.062 175.554 176.600 0.027 0.000 0.958 102 E CA -0.471 55.940 56.400 0.018 0.000 0.821 102 E CB 1.859 31.572 29.700 0.022 0.000 1.269 102 E HN 0.428 nan 8.360 nan 0.000 0.413 103 S N 0.021 115.735 115.700 0.023 0.000 2.592 103 S HA 0.662 5.132 4.470 0.000 0.000 0.275 103 S C -0.695 173.912 174.600 0.010 0.000 1.169 103 S CA -0.819 57.394 58.200 0.021 0.000 0.958 103 S CB 0.607 63.813 63.200 0.011 0.000 1.095 103 S HN 0.349 nan 8.310 nan 0.000 0.471 104 L N 2.347 123.572 121.223 0.004 0.000 2.251 104 L HA 0.739 5.079 4.340 0.000 0.000 0.244 104 L C -1.121 175.722 176.870 -0.046 0.000 1.095 104 L CA -1.238 53.591 54.840 -0.017 0.000 0.910 104 L CB 1.986 44.038 42.059 -0.011 0.000 1.516 104 L HN 0.833 nan 8.230 nan 0.000 0.429 105 I N 1.162 121.698 120.570 -0.058 0.000 2.571 105 I HA 0.498 4.668 4.170 0.000 0.000 0.289 105 I C -1.703 174.365 176.117 -0.082 0.000 1.115 105 I CA -0.293 60.965 61.300 -0.071 0.000 1.045 105 I CB 1.858 39.825 38.000 -0.055 0.000 1.238 105 I HN 0.424 nan 8.210 nan 0.000 0.424 106 I N 6.353 126.858 120.570 -0.107 0.000 2.465 106 I HA 0.388 4.558 4.170 0.000 0.000 0.291 106 I C 0.135 176.197 176.117 -0.092 0.000 1.014 106 I CA -0.590 60.654 61.300 -0.094 0.000 1.093 106 I CB 2.291 40.215 38.000 -0.128 0.000 1.267 106 I HN 0.551 nan 8.210 nan 0.000 0.431 107 T N 0.905 115.384 114.554 -0.124 0.000 2.928 107 T HA 0.367 4.717 4.350 0.000 0.000 0.284 107 T C 1.125 175.605 174.700 -0.368 0.000 1.008 107 T CA -0.503 61.484 62.100 -0.189 0.000 1.057 107 T CB 1.772 70.525 68.868 -0.193 0.000 1.018 107 T HN 0.767 nan 8.240 nan 0.000 0.493 108 G N 0.876 109.450 108.800 -0.377 0.000 2.708 108 G HA2 0.077 4.037 3.960 0.000 0.000 0.210 108 G HA3 0.077 4.037 3.960 0.000 0.000 0.210 108 G C 1.011 175.233 174.900 -1.130 0.000 1.141 108 G CA 0.041 44.769 45.100 -0.621 0.000 0.788 108 G HN 0.832 nan 8.290 nan 0.000 0.531 109 I N -0.185 119.870 120.570 -0.858 0.000 3.228 109 I HA 0.224 4.394 4.170 0.000 0.000 0.279 109 I C 1.461 177.049 176.117 -0.882 0.000 1.221 109 I CA 0.638 61.486 61.300 -0.753 0.000 1.458 109 I CB 0.241 38.024 38.000 -0.361 0.000 1.105 109 I HN 0.209 nan 8.210 nan 0.000 0.445 110 G N 3.242 111.547 108.800 -0.827 0.000 2.943 110 G HA2 -0.051 3.909 3.960 0.000 0.000 0.250 110 G HA3 -0.051 3.909 3.960 0.000 0.000 0.250 110 G C -1.142 173.755 174.900 -0.005 0.000 0.996 110 G CA -0.226 44.767 45.100 -0.178 0.000 1.248 110 G HN 0.442 nan 8.290 nan 0.000 0.589 111 D N -1.642 118.748 120.400 -0.018 0.000 2.685 111 D HA 0.525 5.165 4.640 0.000 0.000 0.236 111 D C -0.594 175.706 176.300 -0.001 0.000 1.233 111 D CA -0.547 53.454 54.000 0.001 0.000 0.760 111 D CB 1.225 42.004 40.800 -0.036 0.000 1.410 111 D HN 0.749 nan 8.370 nan 0.000 0.439 112 V N 0.029 119.950 119.914 0.012 0.000 2.555 112 V HA 0.775 4.896 4.120 0.000 0.000 0.302 112 V C -0.232 175.858 176.094 -0.008 0.000 1.038 112 V CA -0.832 61.470 62.300 0.003 0.000 0.887 112 V CB 1.781 33.620 31.823 0.026 0.000 0.991 112 V HN 0.603 nan 8.190 nan 0.000 0.434 113 V N 3.800 123.703 119.914 -0.019 0.000 2.588 113 V HA 0.450 4.570 4.120 0.000 0.000 0.304 113 V C -0.454 175.630 176.094 -0.016 0.000 1.042 113 V CA -0.629 61.660 62.300 -0.019 0.000 0.877 113 V CB 1.939 33.745 31.823 -0.029 0.000 0.996 113 V HN 0.943 nan 8.190 nan 0.000 0.425 114 Q N 3.925 123.719 119.800 -0.011 0.000 2.230 114 Q HA 0.462 4.802 4.340 0.000 0.000 0.253 114 Q C -2.264 173.729 176.000 -0.012 0.000 0.919 114 Q CA -1.605 54.193 55.803 -0.008 0.000 0.908 114 Q CB 1.843 30.579 28.738 -0.003 0.000 1.245 114 Q HN 0.514 nan 8.270 nan 0.000 0.437 115 P HA 0.021 nan 4.420 nan 0.000 0.278 115 P C -0.497 176.797 177.300 -0.011 0.000 1.270 115 P CA 0.096 63.188 63.100 -0.014 0.000 0.800 115 P CB 0.376 32.069 31.700 -0.012 0.000 1.142 116 E N -1.104 119.089 120.200 -0.012 0.000 2.303 116 E HA 0.513 4.863 4.350 0.000 0.000 0.254 116 E C 1.493 178.088 176.600 -0.008 0.000 0.979 116 E CA 0.079 56.473 56.400 -0.009 0.000 0.843 116 E CB -1.021 28.673 29.700 -0.010 0.000 1.245 116 E HN 0.426 nan 8.360 nan 0.000 0.413 117 E N 0.290 120.487 120.200 -0.006 0.000 2.217 117 E HA -0.407 3.943 4.350 0.000 0.000 0.219 117 E C 1.546 178.143 176.600 -0.005 0.000 1.070 117 E CA 2.969 59.366 56.400 -0.005 0.000 0.889 117 E CB -1.433 28.264 29.700 -0.005 0.000 0.768 117 E HN 0.858 nan 8.360 nan 0.000 0.465 118 D N -1.844 118.552 120.400 -0.007 0.000 2.264 118 D HA 0.228 4.868 4.640 0.000 0.000 0.208 118 D C 1.342 177.637 176.300 -0.008 0.000 0.966 118 D CA 2.172 56.168 54.000 -0.007 0.000 0.864 118 D CB -0.615 40.180 40.800 -0.009 0.000 0.933 118 D HN 1.391 nan 8.370 nan 0.000 0.499 119 Q N -0.585 119.209 119.800 -0.009 0.000 2.460 119 Q HA -0.157 4.183 4.340 0.000 0.000 0.311 119 Q C -0.042 175.950 176.000 -0.013 0.000 1.396 119 Q CA 1.378 57.176 55.803 -0.009 0.000 0.838 119 Q CB -2.993 25.742 28.738 -0.006 0.000 1.140 119 Q HN 0.687 nan 8.270 nan 0.000 0.415 120 I N -0.121 120.439 120.570 -0.017 0.000 2.433 120 I HA 0.782 4.952 4.170 0.000 0.000 0.292 120 I C 0.409 176.509 176.117 -0.028 0.000 1.001 120 I CA -1.119 60.166 61.300 -0.023 0.000 1.119 120 I CB 1.875 39.860 38.000 -0.024 0.000 1.289 120 I HN 0.455 nan 8.210 nan 0.000 0.438 121 L N 5.210 126.413 121.223 -0.034 0.000 2.401 121 L HA 0.871 5.211 4.340 0.000 0.000 0.266 121 L C -0.603 176.237 176.870 -0.049 0.000 0.991 121 L CA -0.644 54.173 54.840 -0.039 0.000 0.818 121 L CB 2.210 44.247 42.059 -0.036 0.000 1.321 121 L HN 0.738 nan 8.230 nan 0.000 0.413 122 A N 3.993 126.781 122.820 -0.054 0.000 2.517 122 A HA 0.868 5.188 4.320 0.000 0.000 0.297 122 A C -1.148 176.394 177.584 -0.070 0.000 1.050 122 A CA -0.425 51.574 52.037 -0.063 0.000 0.694 122 A CB 1.851 20.813 19.000 -0.063 0.000 1.277 122 A HN 0.690 nan 8.150 nan 0.000 0.400 123 I N -1.081 119.444 120.570 -0.074 0.000 3.191 123 I HA 0.987 5.157 4.170 0.000 0.000 0.313 123 I C 0.328 176.397 176.117 -0.080 0.000 1.193 123 I CA -0.472 60.782 61.300 -0.077 0.000 0.968 123 I CB 2.116 40.075 38.000 -0.068 0.000 1.262 123 I HN 2.062 nan 8.210 nan 0.000 0.456 124 G N 1.954 110.706 108.800 -0.080 0.000 2.592 124 G HA2 -0.112 3.848 3.960 0.000 0.000 0.684 124 G HA3 -0.112 3.848 3.960 0.000 0.000 0.684 124 G C 0.266 175.118 174.900 -0.080 0.000 1.291 124 G CA 0.001 45.056 45.100 -0.075 0.000 0.891 124 G HN 1.439 nan 8.290 nan 0.000 0.544 125 S N -0.837 114.830 115.700 -0.055 0.000 2.351 125 S HA 0.051 4.521 4.470 0.000 0.000 0.220 125 S C 2.402 176.956 174.600 -0.077 0.000 1.035 125 S CA 2.258 60.438 58.200 -0.033 0.000 1.031 125 S CB -0.687 62.546 63.200 0.055 0.000 0.928 125 S HN 2.266 nan 8.310 nan 0.000 0.433 126 G N 0.997 109.789 108.800 -0.013 0.000 3.155 126 G HA2 0.434 4.394 3.960 0.000 0.000 0.213 126 G HA3 0.434 4.394 3.960 0.000 0.000 0.213 126 G C 0.961 175.771 174.900 -0.149 0.000 1.196 126 G CA 0.197 45.286 45.100 -0.017 0.000 0.846 126 G HN 0.638 nan 8.290 nan 0.000 0.516 127 G N 2.143 110.828 108.800 -0.191 0.000 2.941 127 G HA2 -0.339 3.621 3.960 0.000 0.000 0.206 127 G HA3 -0.339 3.621 3.960 0.000 0.000 0.206 127 G C 1.634 176.421 174.900 -0.188 0.000 1.403 127 G CA 0.977 45.979 45.100 -0.163 0.000 0.805 127 G HN 0.432 nan 8.290 nan 0.000 0.689 128 N N 0.137 118.686 118.700 -0.251 0.000 2.242 128 N HA -0.221 4.519 4.740 0.000 0.000 0.193 128 N C 1.893 177.353 175.510 -0.083 0.000 1.000 128 N CA 1.857 54.797 53.050 -0.183 0.000 0.885 128 N CB -0.523 37.839 38.487 -0.208 0.000 0.988 128 N HN 0.688 nan 8.380 nan 0.000 0.444 129 Y N 1.268 121.564 120.300 -0.006 0.000 2.070 129 Y HA -0.175 4.375 4.550 0.000 0.000 0.279 129 Y C 2.807 178.701 175.900 -0.012 0.000 1.134 129 Y CA 0.786 58.883 58.100 -0.005 0.000 1.113 129 Y CB -0.420 38.042 38.460 0.003 0.000 0.981 129 Y HN 0.063 nan 8.280 nan 0.000 0.487 130 A N 0.230 123.129 122.820 0.131 0.000 1.948 130 A HA -0.246 4.074 4.320 0.000 0.000 0.220 130 A C 2.130 179.723 177.584 0.014 0.000 1.177 130 A CA 1.880 53.946 52.037 0.049 0.000 0.636 130 A CB -1.068 17.936 19.000 0.007 0.000 0.815 130 A HN 0.492 nan 8.150 nan 0.000 0.449 131 L N 0.238 121.460 121.223 -0.001 0.000 1.970 131 L HA -0.130 4.210 4.340 0.000 0.000 0.212 131 L C 2.429 179.301 176.870 0.004 0.000 1.071 131 L CA 2.854 57.686 54.840 -0.014 0.000 0.751 131 L CB -1.140 40.900 42.059 -0.032 0.000 0.889 131 L HN 0.286 nan 8.230 nan 0.000 0.432 132 S N 0.192 115.908 115.700 0.027 0.000 2.387 132 S HA -0.199 4.271 4.470 0.000 0.000 0.230 132 S C 2.061 176.677 174.600 0.026 0.000 1.035 132 S CA 1.204 59.424 58.200 0.034 0.000 1.014 132 S CB -0.786 62.454 63.200 0.066 0.000 0.836 132 S HN 0.729 nan 8.310 nan 0.000 0.466 133 A N 1.862 124.701 122.820 0.031 0.000 1.855 133 A HA 0.184 4.504 4.320 0.000 0.000 0.215 133 A C 2.390 179.974 177.584 -0.001 0.000 1.191 133 A CA 1.645 53.691 52.037 0.016 0.000 0.613 133 A CB -1.383 17.628 19.000 0.018 0.000 0.829 133 A HN 0.508 nan 8.150 nan 0.000 0.442 134 A N 0.109 122.923 122.820 -0.009 0.000 1.848 134 A HA -0.272 4.048 4.320 0.000 0.000 0.217 134 A C 2.193 179.770 177.584 -0.013 0.000 1.220 134 A CA 2.059 54.084 52.037 -0.020 0.000 0.645 134 A CB -0.834 18.149 19.000 -0.028 0.000 0.842 134 A HN 0.552 nan 8.150 nan 0.000 0.451 135 R N -0.725 119.769 120.500 -0.009 0.000 2.134 135 R HA -0.266 4.074 4.340 0.000 0.000 0.248 135 R C 2.462 178.760 176.300 -0.003 0.000 1.143 135 R CA 1.610 57.707 56.100 -0.006 0.000 0.957 135 R CB -0.786 29.511 30.300 -0.004 0.000 0.867 135 R HN 0.590 nan 8.270 nan 0.000 0.441 136 A N 1.142 123.962 122.820 -0.000 0.000 1.873 136 A HA -0.202 4.118 4.320 0.000 0.000 0.218 136 A C 2.046 179.629 177.584 -0.002 0.000 1.193 136 A CA 1.383 53.421 52.037 0.001 0.000 0.629 136 A CB -0.504 18.499 19.000 0.004 0.000 0.826 136 A HN 0.100 nan 8.150 nan 0.000 0.447 137 L N -0.593 120.627 121.223 -0.004 0.000 1.950 137 L HA -0.111 4.229 4.340 0.000 0.000 0.210 137 L C 2.627 179.494 176.870 -0.005 0.000 1.079 137 L CA 1.738 56.575 54.840 -0.006 0.000 0.754 137 L CB -1.251 40.801 42.059 -0.011 0.000 0.889 137 L HN 0.198 nan 8.230 nan 0.000 0.433 138 V N -0.058 119.851 119.914 -0.008 0.000 2.311 138 V HA -0.396 3.724 4.120 0.000 0.000 0.259 138 V C 2.421 178.512 176.094 -0.004 0.000 1.086 138 V CA 2.245 64.541 62.300 -0.006 0.000 1.078 138 V CB -0.687 31.130 31.823 -0.009 0.000 0.668 138 V HN 0.542 nan 8.190 nan 0.000 0.452 139 E N -0.682 119.516 120.200 -0.004 0.000 2.230 139 E HA -0.043 4.307 4.350 0.000 0.000 0.192 139 E C 1.340 177.939 176.600 -0.001 0.000 0.987 139 E CA 0.734 57.133 56.400 -0.002 0.000 0.841 139 E CB -0.051 29.647 29.700 -0.002 0.000 0.783 139 E HN 0.632 nan 8.360 nan 0.000 0.481 140 N N 0.167 118.866 118.700 -0.001 0.000 2.200 140 N HA 0.039 4.779 4.740 0.000 0.000 0.224 140 N C -0.382 175.129 175.510 0.000 0.000 1.179 140 N CA 0.234 53.284 53.050 -0.000 0.000 0.877 140 N CB 1.706 40.193 38.487 0.000 0.000 1.072 140 N HN -0.053 nan 8.380 nan 0.000 0.519 141 T N -0.006 114.549 114.554 0.000 0.000 2.853 141 T HA 0.180 4.530 4.350 0.000 0.000 0.311 141 T C -1.578 173.124 174.700 0.002 0.000 1.307 141 T CA -0.413 61.688 62.100 0.001 0.000 1.019 141 T CB 1.551 70.420 68.868 0.001 0.000 1.264 141 T HN -0.182 nan 8.240 nan 0.000 0.497 142 E N 3.527 123.729 120.200 0.003 0.000 2.201 142 E HA 0.326 4.676 4.350 0.000 0.000 0.272 142 E C -0.526 176.078 176.600 0.007 0.000 1.228 142 E CA -0.097 56.306 56.400 0.005 0.000 1.305 142 E CB 0.110 29.812 29.700 0.004 0.000 1.381 142 E HN 0.456 nan 8.360 nan 0.000 0.475 143 L N 1.151 122.378 121.223 0.007 0.000 2.334 143 L HA 0.277 4.618 4.340 0.000 0.000 0.273 143 L C 0.753 177.633 176.870 0.016 0.000 1.013 143 L CA -0.938 53.909 54.840 0.011 0.000 0.816 143 L CB 1.672 43.736 42.059 0.008 0.000 1.278 143 L HN 0.201 nan 8.230 nan 0.000 0.431 144 S N 1.258 116.974 115.700 0.027 0.000 2.552 144 S HA 0.090 4.561 4.470 0.000 0.000 0.289 144 S C 1.180 175.807 174.600 0.044 0.000 1.304 144 S CA -0.065 58.159 58.200 0.040 0.000 1.063 144 S CB 1.400 64.635 63.200 0.058 0.000 0.848 144 S HN 0.748 nan 8.310 nan 0.000 0.499 145 A N 2.050 124.894 122.820 0.039 0.000 2.032 145 A HA -0.197 4.123 4.320 0.000 0.000 0.221 145 A C 2.101 179.700 177.584 0.026 0.000 1.165 145 A CA 1.839 53.889 52.037 0.023 0.000 0.645 145 A CB -1.164 17.849 19.000 0.023 0.000 0.807 145 A HN 1.066 nan 8.150 nan 0.000 0.453 146 H N -0.492 118.562 119.070 -0.027 0.000 2.294 146 H HA -0.016 4.540 4.556 0.000 0.000 0.306 146 H C 1.929 177.228 175.328 -0.048 0.000 1.065 146 H CA 1.668 57.694 56.048 -0.036 0.000 1.343 146 H CB -0.198 29.551 29.762 -0.023 0.000 1.396 146 H HN 0.611 nan 8.280 nan 0.000 0.506 147 E N 0.420 120.707 120.200 0.145 0.000 2.114 147 E HA -0.176 4.174 4.350 0.000 0.000 0.199 147 E C 2.503 179.074 176.600 -0.048 0.000 1.008 147 E CA 1.368 57.806 56.400 0.064 0.000 0.810 147 E CB 0.032 29.778 29.700 0.076 0.000 0.739 147 E HN 0.485 nan 8.360 nan 0.000 0.456 148 I N 0.232 120.774 120.570 -0.048 0.000 2.090 148 I HA -0.276 3.894 4.170 0.000 0.000 0.236 148 I C 2.364 178.405 176.117 -0.127 0.000 1.064 148 I CA 0.939 62.199 61.300 -0.066 0.000 1.324 148 I CB -0.425 37.548 38.000 -0.045 0.000 1.044 148 I HN 0.020 nan 8.210 nan 0.000 0.399 149 V N 0.864 120.679 119.914 -0.165 0.000 2.527 149 V HA -0.300 3.820 4.120 0.000 0.000 0.255 149 V C 2.512 178.397 176.094 -0.349 0.000 1.081 149 V CA 1.876 64.038 62.300 -0.229 0.000 1.092 149 V CB -0.731 30.951 31.823 -0.235 0.000 0.673 149 V HN 0.479 nan 8.190 nan 0.000 0.470 150 E N 0.882 120.848 120.200 -0.390 0.000 2.008 150 E HA -0.182 4.168 4.350 0.000 0.000 0.191 150 E C 2.541 178.957 176.600 -0.307 0.000 0.986 150 E CA 1.827 57.953 56.400 -0.458 0.000 0.807 150 E CB -0.214 29.291 29.700 -0.325 0.000 0.766 150 E HN 0.548 nan 8.360 nan 0.000 0.450 151 K N 0.937 121.246 120.400 -0.152 0.000 2.059 151 K HA -0.159 4.161 4.320 0.000 0.000 0.212 151 K C 2.397 178.958 176.600 -0.065 0.000 1.050 151 K CA 2.119 58.367 56.287 -0.066 0.000 0.927 151 K CB -1.317 31.162 32.500 -0.035 0.000 0.714 151 K HN 0.181 nan 8.250 nan 0.000 0.447 152 S N 0.586 116.229 115.700 -0.095 0.000 2.368 152 S HA -0.028 4.442 4.470 0.000 0.000 0.225 152 S C 2.018 176.583 174.600 -0.059 0.000 1.030 152 S CA 1.285 59.447 58.200 -0.064 0.000 0.999 152 S CB -0.304 62.853 63.200 -0.072 0.000 0.844 152 S HN 0.454 nan 8.310 nan 0.000 0.459 153 L N 0.864 121.989 121.223 -0.163 0.000 2.012 153 L HA -0.163 4.177 4.340 0.000 0.000 0.210 153 L C 2.740 179.691 176.870 0.135 0.000 1.073 153 L CA 1.479 56.247 54.840 -0.121 0.000 0.748 153 L CB -0.519 41.192 42.059 -0.580 0.000 0.891 153 L HN 0.304 nan 8.230 nan 0.000 0.431 154 R N 0.458 121.057 120.500 0.166 0.000 2.103 154 R HA -0.237 4.103 4.340 0.000 0.000 0.234 154 R C 2.274 178.650 176.300 0.127 0.000 1.132 154 R CA 1.965 58.215 56.100 0.251 0.000 0.925 154 R CB -0.331 30.085 30.300 0.193 0.000 0.842 154 R HN 0.079 nan 8.270 nan 0.000 0.430 155 I N 1.246 121.858 120.570 0.070 0.000 2.143 155 I HA -0.345 3.825 4.170 0.000 0.000 0.245 155 I C 2.459 178.604 176.117 0.047 0.000 1.068 155 I CA 2.015 63.339 61.300 0.039 0.000 1.326 155 I CB -0.829 37.188 38.000 0.028 0.000 1.028 155 I HN 0.404 nan 8.210 nan 0.000 0.412 156 A N -0.011 122.867 122.820 0.096 0.000 1.933 156 A HA -0.063 4.257 4.320 0.000 0.000 0.218 156 A C 2.488 180.150 177.584 0.130 0.000 1.175 156 A CA 1.733 53.863 52.037 0.154 0.000 0.628 156 A CB -1.470 17.638 19.000 0.179 0.000 0.814 156 A HN 0.473 nan 8.150 nan 0.000 0.444 157 G N -0.616 108.259 108.800 0.126 0.000 2.443 157 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 157 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 157 G C 0.803 175.721 174.900 0.029 0.000 1.131 157 G CA 1.027 46.181 45.100 0.091 0.000 0.775 157 G HN 0.438 nan 8.290 nan 0.000 0.547 158 D N -0.315 120.093 120.400 0.014 0.000 2.336 158 D HA 0.179 4.819 4.640 0.000 0.000 0.229 158 D C 1.790 178.047 176.300 -0.072 0.000 1.061 158 D CA 0.222 54.206 54.000 -0.027 0.000 0.875 158 D CB 0.436 41.223 40.800 -0.021 0.000 0.904 158 D HN 0.423 nan 8.370 nan 0.000 0.525 159 I N -1.334 119.182 120.570 -0.090 0.000 4.578 159 I HA 0.052 4.222 4.170 0.000 0.000 0.312 159 I C 0.520 176.566 176.117 -0.118 0.000 1.224 159 I CA -0.043 61.139 61.300 -0.197 0.000 1.318 159 I CB 0.966 38.695 38.000 -0.452 0.000 1.388 159 I HN -0.080 nan 8.210 nan 0.000 0.461 160 C N 3.232 122.548 119.300 0.027 0.000 2.499 160 C HA 0.243 4.703 4.460 0.000 0.000 0.386 160 C C 2.121 177.114 174.990 0.005 0.000 1.293 160 C CA -0.500 58.593 59.018 0.124 0.000 1.884 160 C CB 0.314 28.209 27.740 0.258 0.000 2.509 160 C HN 0.364 nan 8.230 nan 0.000 0.566 161 V N 3.312 123.154 119.914 -0.120 0.000 3.380 161 V HA 0.170 4.290 4.120 0.000 0.000 0.268 161 V C 0.722 176.608 176.094 -0.346 0.000 1.168 161 V CA 1.193 63.321 62.300 -0.287 0.000 1.156 161 V CB -1.035 30.509 31.823 -0.465 0.000 0.785 161 V HN 0.783 nan 8.190 nan 0.000 0.487 162 F N 0.739 120.707 119.950 0.030 0.000 2.772 162 F HA 0.552 5.079 4.527 0.000 0.000 0.302 162 F C 0.600 176.411 175.800 0.019 0.000 1.136 162 F CA -0.346 57.665 58.000 0.018 0.000 1.322 162 F CB 0.300 39.310 39.000 0.016 0.000 0.967 162 F HN 0.049 nan 8.300 nan 0.000 0.513 163 T N 0.297 114.941 114.554 0.150 0.000 2.993 163 T HA 0.320 4.670 4.350 0.000 0.000 0.312 163 T C -0.593 174.138 174.700 0.051 0.000 1.115 163 T CA -0.960 61.205 62.100 0.108 0.000 1.027 163 T CB 2.146 71.092 68.868 0.129 0.000 1.116 163 T HN 0.279 nan 8.240 nan 0.000 0.464 164 N N -0.726 117.986 118.700 0.020 0.000 2.525 164 N HA 0.492 5.232 4.740 0.000 0.000 0.288 164 N C 0.980 176.393 175.510 -0.162 0.000 1.242 164 N CA -0.864 52.152 53.050 -0.057 0.000 0.905 164 N CB 1.333 39.776 38.487 -0.073 0.000 1.258 164 N HN 0.508 nan 8.380 nan 0.000 0.551 165 T N -3.892 110.483 114.554 -0.298 0.000 3.081 165 T HA -0.004 4.346 4.350 0.000 0.000 0.255 165 T C 0.557 174.560 174.700 -1.162 0.000 1.113 165 T CA 0.130 61.837 62.100 -0.654 0.000 1.082 165 T CB -0.405 68.245 68.868 -0.363 0.000 0.939 165 T HN 0.486 nan 8.240 nan 0.000 0.506 166 N N 1.989 120.323 118.700 -0.610 0.000 2.508 166 N HA 0.233 4.973 4.740 0.000 0.000 0.253 166 N C -1.220 174.106 175.510 -0.307 0.000 1.145 166 N CA -0.323 52.466 53.050 -0.436 0.000 0.973 166 N CB -0.143 38.231 38.487 -0.188 0.000 1.305 166 N HN 0.379 nan 8.380 nan 0.000 0.506 167 F N -0.408 119.537 119.950 -0.008 0.000 2.594 167 F HA 0.609 5.136 4.527 0.000 0.000 0.335 167 F C 0.503 176.296 175.800 -0.011 0.000 1.058 167 F CA -1.595 56.393 58.000 -0.019 0.000 0.981 167 F CB 0.185 39.165 39.000 -0.034 0.000 1.289 167 F HN 0.001 nan 8.300 nan 0.000 0.490 168 T N -0.250 114.445 114.554 0.235 0.000 2.815 168 T HA 0.788 5.138 4.350 0.000 0.000 0.289 168 T C -0.835 173.899 174.700 0.056 0.000 1.000 168 T CA -0.473 61.704 62.100 0.128 0.000 0.958 168 T CB 0.443 69.363 68.868 0.086 0.000 0.944 168 T HN 0.625 nan 8.240 nan 0.000 0.442 169 I N 2.572 123.171 120.570 0.049 0.000 2.404 169 I HA 0.514 4.684 4.170 0.000 0.000 0.293 169 I C -0.233 175.924 176.117 0.066 0.000 0.992 169 I CA -0.962 60.337 61.300 -0.001 0.000 1.149 169 I CB 1.717 39.654 38.000 -0.105 0.000 1.315 169 I HN 0.504 nan 8.210 nan 0.000 0.446 170 E N 6.144 126.375 120.200 0.050 0.000 2.210 170 E HA 0.435 4.785 4.350 0.000 0.000 0.266 170 E C -0.968 175.679 176.600 0.078 0.000 0.883 170 E CA -0.548 55.897 56.400 0.075 0.000 0.761 170 E CB 2.570 32.312 29.700 0.070 0.000 1.156 170 E HN 0.713 nan 8.360 nan 0.000 0.412 171 E N 2.154 122.409 120.200 0.092 0.000 2.393 171 E HA 0.747 5.097 4.350 0.000 0.000 0.265 171 E C -0.696 175.942 176.600 0.063 0.000 0.941 171 E CA -0.964 55.486 56.400 0.082 0.000 0.801 171 E CB 1.648 31.415 29.700 0.111 0.000 1.313 171 E HN 0.181 nan 8.360 nan 0.000 0.435 172 L N 1.021 122.276 121.223 0.053 0.000 2.436 172 L HA 0.536 4.876 4.340 0.000 0.000 0.268 172 L C -2.386 174.504 176.870 0.035 0.000 0.974 172 L CA -1.901 52.966 54.840 0.045 0.000 0.826 172 L CB 2.250 44.337 42.059 0.046 0.000 1.291 172 L HN 0.570 nan 8.230 nan 0.000 0.406 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.119 63.100 0.031 0.000 0.800 173 P CB 0.000 31.717 31.700 0.028 0.000 0.726