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 2uul_1_N DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.058 176.300 -0.403 0.000 1.140 1 M CA 0.000 55.096 55.300 -0.340 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 F N 1.242 121.200 119.950 0.013 0.000 2.425 2 F HA 0.679 5.206 4.527 0.000 0.000 0.331 2 F C 0.276 176.088 175.800 0.021 0.000 1.085 2 F CA -0.191 57.823 58.000 0.023 0.000 1.028 2 F CB 1.063 40.076 39.000 0.022 0.000 1.177 2 F HN 0.753 nan 8.300 nan 0.000 0.487 3 D N 0.589 121.130 120.400 0.234 0.000 2.437 3 D HA 0.474 5.114 4.640 -0.000 0.000 0.259 3 D C 0.948 177.281 176.300 0.055 0.000 1.118 3 D CA -0.553 53.516 54.000 0.115 0.000 1.017 3 D CB 0.646 41.501 40.800 0.092 0.000 1.120 3 D HN 0.530 nan 8.370 nan 0.000 0.541 4 A N -0.453 122.296 122.820 -0.119 0.000 1.997 4 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 4 A C 1.805 179.302 177.584 -0.145 0.000 1.172 4 A CA 1.321 53.245 52.037 -0.188 0.000 0.645 4 A CB -0.992 17.807 19.000 -0.334 0.000 0.813 4 A HN 0.516 nan 8.150 nan 0.000 0.454 5 F N -0.598 119.363 119.950 0.019 0.000 2.074 5 F HA -0.025 4.502 4.527 -0.000 0.000 0.290 5 F C 2.776 178.577 175.800 0.000 0.000 1.118 5 F CA 1.545 59.548 58.000 0.004 0.000 1.199 5 F CB -1.398 37.608 39.000 0.009 0.000 1.012 5 F HN 0.054 nan 8.300 nan 0.000 0.472 6 T N 0.105 114.837 114.554 0.297 0.000 2.714 6 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 6 T C 2.013 176.737 174.700 0.040 0.000 1.036 6 T CA 1.965 64.187 62.100 0.203 0.000 1.148 6 T CB -0.290 68.750 68.868 0.287 0.000 0.856 6 T HN -0.022 nan 8.240 nan 0.000 0.462 7 K N 1.053 121.436 120.400 -0.028 0.000 2.026 7 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 7 K C 1.978 178.407 176.600 -0.284 0.000 1.048 7 K CA 1.437 57.521 56.287 -0.338 0.000 0.929 7 K CB -0.830 31.577 32.500 -0.156 0.000 0.713 7 K HN 0.263 nan 8.250 nan 0.000 0.439 8 V N 0.986 120.839 119.914 -0.102 0.000 2.323 8 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 8 V C 2.393 178.451 176.094 -0.060 0.000 1.041 8 V CA 1.729 63.989 62.300 -0.065 0.000 1.025 8 V CB -1.144 30.679 31.823 -0.001 0.000 0.656 8 V HN 0.467 nan 8.190 nan 0.000 0.451 9 A N 0.687 123.497 122.820 -0.017 0.000 1.896 9 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 9 A C 2.455 180.004 177.584 -0.059 0.000 1.206 9 A CA 3.003 55.031 52.037 -0.015 0.000 0.647 9 A CB -1.198 17.817 19.000 0.025 0.000 0.828 9 A HN 0.682 nan 8.150 nan 0.000 0.455 10 A N -1.477 121.260 122.820 -0.139 0.000 1.986 10 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 10 A C 2.096 179.600 177.584 -0.134 0.000 1.171 10 A CA 2.027 53.966 52.037 -0.164 0.000 0.640 10 A CB -0.507 18.223 19.000 -0.449 0.000 0.811 10 A HN 0.725 nan 8.150 nan 0.000 0.451 11 Q N -1.492 118.219 119.800 -0.148 0.000 2.250 11 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 11 Q C 2.300 178.268 176.000 -0.054 0.000 0.941 11 Q CA 0.824 56.568 55.803 -0.100 0.000 0.872 11 Q CB -0.155 28.521 28.738 -0.103 0.000 0.965 11 Q HN 0.675 nan 8.270 nan 0.000 0.480 12 A N 0.761 123.554 122.820 -0.046 0.000 1.970 12 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 12 A C 1.590 179.164 177.584 -0.017 0.000 1.170 12 A CA 1.582 53.604 52.037 -0.026 0.000 0.645 12 A CB -0.304 18.684 19.000 -0.019 0.000 0.816 12 A HN 0.352 nan 8.150 nan 0.000 0.447 13 D N -0.323 120.067 120.400 -0.016 0.000 2.117 13 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 13 D C 2.097 178.396 176.300 -0.003 0.000 0.982 13 D CA 2.223 56.221 54.000 -0.004 0.000 0.828 13 D CB -0.189 40.614 40.800 0.006 0.000 0.967 13 D HN 0.415 nan 8.370 nan 0.000 0.464 14 T N -2.016 112.534 114.554 -0.007 0.000 2.929 14 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 14 T C 1.751 176.449 174.700 -0.004 0.000 1.085 14 T CA 0.654 62.753 62.100 -0.002 0.000 1.125 14 T CB -0.305 68.562 68.868 -0.002 0.000 0.874 14 T HN 0.136 nan 8.240 nan 0.000 0.494 15 R N 0.383 120.879 120.500 -0.008 0.000 2.300 15 R HA 0.320 4.660 4.340 -0.000 0.000 0.199 15 R C 1.884 178.182 176.300 -0.004 0.000 0.920 15 R CA 0.369 56.465 56.100 -0.006 0.000 1.046 15 R CB -0.032 30.262 30.300 -0.009 0.000 0.984 15 R HN 0.540 nan 8.270 nan 0.000 0.493 16 G N 1.844 110.642 108.800 -0.003 0.000 2.153 16 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 16 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 16 G C -0.199 174.699 174.900 -0.003 0.000 0.994 16 G CA 0.377 45.476 45.100 -0.002 0.000 0.698 16 G HN 0.388 nan 8.290 nan 0.000 0.521 17 E N -0.416 119.781 120.200 -0.005 0.000 2.222 17 E HA 0.703 5.053 4.350 -0.000 0.000 0.267 17 E C 1.009 177.606 176.600 -0.005 0.000 0.963 17 E CA -0.872 55.525 56.400 -0.005 0.000 0.837 17 E CB 0.787 30.483 29.700 -0.006 0.000 1.183 17 E HN 0.370 nan 8.360 nan 0.000 0.403 18 M N 1.065 120.662 119.600 -0.005 0.000 2.291 18 M HA 0.283 4.763 4.480 -0.000 0.000 0.324 18 M C -0.284 176.013 176.300 -0.005 0.000 1.148 18 M CA -0.957 54.340 55.300 -0.005 0.000 1.104 18 M CB 0.686 33.283 32.600 -0.005 0.000 1.483 18 M HN 0.168 nan 8.290 nan 0.000 0.467 19 V N 1.529 121.441 119.914 -0.004 0.000 2.655 19 V HA 0.057 4.177 4.120 -0.000 0.000 0.300 19 V C 0.799 176.893 176.094 -0.000 0.000 1.044 19 V CA -0.501 61.798 62.300 -0.001 0.000 1.095 19 V CB 0.596 32.422 31.823 0.005 0.000 0.952 19 V HN 1.033 nan 8.190 nan 0.000 0.485 20 S N 3.970 119.670 115.700 -0.000 0.000 2.579 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.275 20 S C 1.280 175.881 174.600 0.003 0.000 1.345 20 S CA -0.226 57.974 58.200 0.000 0.000 1.031 20 S CB 1.381 64.580 63.200 -0.001 0.000 0.892 20 S HN 0.835 nan 8.310 nan 0.000 0.529 21 V N 1.782 121.697 119.914 0.002 0.000 2.278 21 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 21 V C 2.948 179.045 176.094 0.005 0.000 1.062 21 V CA 2.189 64.491 62.300 0.003 0.000 1.038 21 V CB -2.439 29.385 31.823 0.002 0.000 0.646 21 V HN 1.069 nan 8.190 nan 0.000 0.447 22 A N 0.997 123.819 122.820 0.004 0.000 1.884 22 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 22 A C 2.272 179.861 177.584 0.008 0.000 1.197 22 A CA 2.756 54.796 52.037 0.005 0.000 0.637 22 A CB -0.736 18.265 19.000 0.002 0.000 0.827 22 A HN 0.770 nan 8.150 nan 0.000 0.450 23 Q N -0.739 119.066 119.800 0.009 0.000 2.187 23 Q HA 0.091 4.431 4.340 -0.000 0.000 0.199 23 Q C 2.006 178.021 176.000 0.026 0.000 0.957 23 Q CA 1.096 56.907 55.803 0.014 0.000 0.857 23 Q CB -0.277 28.466 28.738 0.009 0.000 0.929 23 Q HN 0.733 nan 8.270 nan 0.000 0.453 24 I N 1.447 122.031 120.570 0.023 0.000 2.286 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 24 I C 1.426 177.564 176.117 0.035 0.000 1.115 24 I CA 1.003 62.322 61.300 0.031 0.000 1.392 24 I CB -0.261 37.749 38.000 0.016 0.000 1.065 24 I HN 0.149 nan 8.210 nan 0.000 0.418 25 D N 1.202 121.616 120.400 0.024 0.000 2.097 25 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 25 D C 2.310 178.625 176.300 0.024 0.000 0.984 25 D CA 1.513 55.525 54.000 0.021 0.000 0.826 25 D CB -0.185 40.623 40.800 0.013 0.000 0.973 25 D HN 0.280 nan 8.370 nan 0.000 0.460 26 A N 0.710 123.542 122.820 0.021 0.000 1.892 26 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 26 A C 2.382 179.983 177.584 0.028 0.000 1.188 26 A CA 1.213 53.260 52.037 0.017 0.000 0.631 26 A CB -0.911 18.096 19.000 0.010 0.000 0.822 26 A HN 0.247 nan 8.150 nan 0.000 0.447 27 L N -1.135 120.120 121.223 0.055 0.000 2.093 27 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 27 L C 2.841 179.779 176.870 0.114 0.000 1.085 27 L CA 1.272 56.172 54.840 0.100 0.000 0.755 27 L CB -0.317 41.859 42.059 0.195 0.000 0.904 27 L HN 0.411 nan 8.230 nan 0.000 0.435 28 S N -0.892 114.857 115.700 0.082 0.000 2.399 28 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 28 S C 1.910 176.539 174.600 0.049 0.000 1.022 28 S CA 1.298 59.538 58.200 0.068 0.000 0.983 28 S CB -0.024 63.201 63.200 0.041 0.000 0.803 28 S HN 0.419 nan 8.310 nan 0.000 0.480 29 Q N 0.035 119.855 119.800 0.033 0.000 2.033 29 Q HA -0.047 4.293 4.340 -0.000 0.000 0.196 29 Q C 2.276 178.283 176.000 0.011 0.000 0.970 29 Q CA 1.076 56.890 55.803 0.018 0.000 0.828 29 Q CB -0.294 28.450 28.738 0.010 0.000 0.895 29 Q HN 0.470 nan 8.270 nan 0.000 0.440 30 M N 0.649 120.250 119.600 0.002 0.000 2.143 30 M HA -0.168 4.312 4.480 -0.000 0.000 0.258 30 M C 1.804 178.095 176.300 -0.014 0.000 1.071 30 M CA 1.334 56.619 55.300 -0.025 0.000 1.088 30 M CB -0.441 32.121 32.600 -0.064 0.000 1.360 30 M HN 0.171 nan 8.290 nan 0.000 0.404 31 V N 0.950 120.885 119.914 0.036 0.000 2.343 31 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 31 V C 2.785 178.899 176.094 0.034 0.000 1.051 31 V CA 1.774 64.113 62.300 0.064 0.000 1.036 31 V CB -1.578 30.322 31.823 0.128 0.000 0.654 31 V HN 0.637 nan 8.190 nan 0.000 0.451 32 A N -0.070 122.765 122.820 0.026 0.000 1.972 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 32 A C 1.990 179.580 177.584 0.009 0.000 1.169 32 A CA 1.626 53.673 52.037 0.017 0.000 0.635 32 A CB -0.338 18.671 19.000 0.014 0.000 0.810 32 A HN 0.667 nan 8.150 nan 0.000 0.446 33 E N -0.018 120.183 120.200 0.003 0.000 2.465 33 E HA 0.270 4.620 4.350 -0.000 0.000 0.191 33 E C 1.834 178.429 176.600 -0.008 0.000 1.053 33 E CA 0.345 56.744 56.400 -0.002 0.000 0.869 33 E CB -0.201 29.495 29.700 -0.006 0.000 0.977 33 E HN 0.573 nan 8.360 nan 0.000 0.483 34 A N 2.708 125.522 122.820 -0.010 0.000 1.923 34 A HA -0.381 3.939 4.320 -0.000 0.000 0.222 34 A C 1.922 179.498 177.584 -0.013 0.000 1.258 34 A CA 2.420 54.444 52.037 -0.022 0.000 0.670 34 A CB -1.019 17.977 19.000 -0.007 0.000 0.834 34 A HN 0.360 nan 8.150 nan 0.000 0.470 35 N N -0.908 117.793 118.700 0.002 0.000 2.120 35 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 35 N C 1.819 177.339 175.510 0.017 0.000 1.024 35 N CA 1.417 54.474 53.050 0.011 0.000 0.852 35 N CB -0.170 38.326 38.487 0.014 0.000 1.003 35 N HN 0.570 nan 8.380 nan 0.000 0.424 36 K N 1.075 121.482 120.400 0.013 0.000 2.002 36 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 36 K C 2.124 178.741 176.600 0.027 0.000 1.048 36 K CA 0.887 57.185 56.287 0.019 0.000 0.930 36 K CB -0.220 32.287 32.500 0.013 0.000 0.714 36 K HN 0.143 nan 8.250 nan 0.000 0.438 37 R N 1.445 121.955 120.500 0.018 0.000 2.133 37 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 37 R C 2.302 178.633 176.300 0.051 0.000 1.137 37 R CA 1.708 57.824 56.100 0.026 0.000 0.947 37 R CB -0.473 29.820 30.300 -0.011 0.000 0.865 37 R HN 0.153 nan 8.270 nan 0.000 0.437 38 L N 0.539 121.785 121.223 0.037 0.000 2.042 38 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 38 L C 2.245 179.169 176.870 0.089 0.000 1.076 38 L CA 1.438 56.326 54.840 0.080 0.000 0.749 38 L CB -0.682 41.417 42.059 0.067 0.000 0.893 38 L HN 0.308 nan 8.230 nan 0.000 0.432 39 D N 0.434 120.871 120.400 0.062 0.000 2.116 39 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 39 D C 2.184 178.524 176.300 0.067 0.000 0.998 39 D CA 1.667 55.702 54.000 0.058 0.000 0.836 39 D CB -0.074 40.751 40.800 0.042 0.000 0.951 39 D HN 0.359 nan 8.370 nan 0.000 0.449 40 A N 1.155 124.019 122.820 0.073 0.000 1.873 40 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 40 A C 2.651 180.297 177.584 0.104 0.000 1.269 40 A CA 2.424 54.515 52.037 0.089 0.000 0.671 40 A CB -1.164 17.897 19.000 0.102 0.000 0.842 40 A HN 0.166 nan 8.150 nan 0.000 0.460 41 V N 0.790 120.780 119.914 0.127 0.000 2.231 41 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 41 V C 2.523 178.677 176.094 0.099 0.000 1.054 41 V CA 2.702 65.086 62.300 0.141 0.000 1.015 41 V CB -1.156 30.808 31.823 0.234 0.000 0.638 41 V HN 0.841 nan 8.190 nan 0.000 0.444 42 N N -0.106 118.650 118.700 0.095 0.000 2.120 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 42 N C 1.912 177.453 175.510 0.051 0.000 1.024 42 N CA 1.659 54.749 53.050 0.067 0.000 0.852 42 N CB -0.223 38.303 38.487 0.065 0.000 1.003 42 N HN 0.349 nan 8.380 nan 0.000 0.424 43 R N -0.159 120.374 120.500 0.055 0.000 2.070 43 R HA 0.020 4.360 4.340 -0.000 0.000 0.233 43 R C 2.229 178.557 176.300 0.047 0.000 1.137 43 R CA 1.736 57.863 56.100 0.046 0.000 0.945 43 R CB -0.375 29.952 30.300 0.046 0.000 0.845 43 R HN 0.300 nan 8.270 nan 0.000 0.430 44 I N -0.297 120.311 120.570 0.064 0.000 2.099 44 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 44 I C 2.174 178.318 176.117 0.044 0.000 1.066 44 I CA 1.665 63.007 61.300 0.071 0.000 1.324 44 I CB -0.552 37.515 38.000 0.112 0.000 1.037 44 I HN 0.239 nan 8.210 nan 0.000 0.401 45 T N 0.896 115.469 114.554 0.031 0.000 2.653 45 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 45 T C 1.862 176.567 174.700 0.008 0.000 1.035 45 T CA 1.747 63.850 62.100 0.005 0.000 1.154 45 T CB -0.464 68.403 68.868 -0.002 0.000 0.862 45 T HN 0.519 nan 8.240 nan 0.000 0.441 46 A N 0.790 123.621 122.820 0.018 0.000 2.216 46 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 46 A C 1.697 179.289 177.584 0.013 0.000 1.160 46 A CA 1.169 53.215 52.037 0.015 0.000 0.725 46 A CB -0.471 18.541 19.000 0.019 0.000 0.784 46 A HN 0.608 nan 8.150 nan 0.000 0.472 47 N N -1.723 116.987 118.700 0.016 0.000 2.197 47 N HA 0.348 5.088 4.740 -0.000 0.000 0.228 47 N C 1.372 176.891 175.510 0.015 0.000 1.212 47 N CA 0.446 53.505 53.050 0.015 0.000 0.883 47 N CB 0.405 38.903 38.487 0.019 0.000 1.107 47 N HN 0.300 nan 8.380 nan 0.000 0.519 48 A N 0.786 123.612 122.820 0.011 0.000 1.896 48 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 48 A C 2.200 179.791 177.584 0.011 0.000 1.206 48 A CA 2.487 54.530 52.037 0.009 0.000 0.647 48 A CB -0.879 18.115 19.000 -0.011 0.000 0.828 48 A HN 0.416 nan 8.150 nan 0.000 0.455 49 S N -1.426 114.279 115.700 0.008 0.000 2.461 49 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 49 S C 1.726 176.334 174.600 0.013 0.000 1.005 49 S CA 1.459 59.666 58.200 0.011 0.000 0.942 49 S CB -0.866 62.340 63.200 0.010 0.000 0.776 49 S HN 0.572 nan 8.310 nan 0.000 0.514 50 T N 2.831 117.391 114.554 0.011 0.000 2.701 50 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 50 T C 1.951 176.655 174.700 0.006 0.000 1.040 50 T CA 1.326 63.431 62.100 0.008 0.000 1.147 50 T CB -0.798 68.074 68.868 0.006 0.000 0.865 50 T HN 0.267 nan 8.240 nan 0.000 0.426 51 V N 1.468 121.388 119.914 0.010 0.000 2.278 51 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 51 V C 2.633 178.732 176.094 0.008 0.000 1.062 51 V CA 1.664 63.970 62.300 0.011 0.000 1.038 51 V CB -0.909 30.935 31.823 0.035 0.000 0.646 51 V HN 0.319 nan 8.190 nan 0.000 0.447 52 V N 0.391 120.315 119.914 0.016 0.000 2.256 52 V HA -0.181 3.939 4.120 -0.000 0.000 0.240 52 V C 2.716 178.812 176.094 0.002 0.000 1.036 52 V CA 2.057 64.366 62.300 0.015 0.000 1.008 52 V CB -0.790 31.049 31.823 0.026 0.000 0.648 52 V HN 0.736 nan 8.190 nan 0.000 0.453 53 S N 1.185 116.894 115.700 0.015 0.000 2.359 53 S HA -0.317 4.153 4.470 -0.000 0.000 0.223 53 S C 1.853 176.455 174.600 0.004 0.000 1.039 53 S CA 2.143 60.358 58.200 0.025 0.000 1.042 53 S CB -0.902 62.317 63.200 0.032 0.000 0.915 53 S HN 0.569 nan 8.310 nan 0.000 0.439 54 N N 2.817 121.513 118.700 -0.006 0.000 2.061 54 N HA -0.031 4.709 4.740 -0.000 0.000 0.193 54 N C 2.025 177.503 175.510 -0.054 0.000 1.030 54 N CA 1.757 54.794 53.050 -0.021 0.000 0.856 54 N CB -1.176 37.300 38.487 -0.019 0.000 1.023 54 N HN 0.675 nan 8.380 nan 0.000 0.424 55 A N 0.696 123.476 122.820 -0.066 0.000 1.902 55 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 55 A C 2.361 179.825 177.584 -0.200 0.000 1.181 55 A CA 1.933 53.907 52.037 -0.105 0.000 0.623 55 A CB -0.892 18.062 19.000 -0.075 0.000 0.818 55 A HN 0.326 nan 8.150 nan 0.000 0.443 56 A N -0.078 122.618 122.820 -0.207 0.000 1.877 56 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 56 A C 2.247 179.460 177.584 -0.619 0.000 1.186 56 A CA 1.928 53.695 52.037 -0.451 0.000 0.620 56 A CB -0.535 18.380 19.000 -0.141 0.000 0.822 56 A HN 0.579 nan 8.150 nan 0.000 0.443 57 R N -0.324 120.078 120.500 -0.162 0.000 2.083 57 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 57 R C 2.270 178.534 176.300 -0.061 0.000 1.137 57 R CA 1.672 57.775 56.100 0.005 0.000 0.951 57 R CB -0.489 29.839 30.300 0.047 0.000 0.851 57 R HN 0.415 nan 8.270 nan 0.000 0.434 58 A N 1.038 123.791 122.820 -0.110 0.000 1.908 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 58 A C 2.072 179.580 177.584 -0.128 0.000 1.181 58 A CA 1.490 53.473 52.037 -0.090 0.000 0.627 58 A CB -0.639 18.311 19.000 -0.083 0.000 0.818 58 A HN 0.435 nan 8.150 nan 0.000 0.445 59 L N -1.555 119.503 121.223 -0.275 0.000 2.056 59 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 59 L C 2.095 178.870 176.870 -0.158 0.000 1.078 59 L CA 1.885 56.550 54.840 -0.291 0.000 0.749 59 L CB -0.621 41.157 42.059 -0.470 0.000 0.901 59 L HN 0.308 nan 8.230 nan 0.000 0.433 60 F N 0.194 120.143 119.950 -0.000 0.000 2.146 60 F HA -0.007 4.520 4.527 0.000 0.000 0.298 60 F C 2.607 178.406 175.800 -0.002 0.000 1.096 60 F CA 0.784 58.785 58.000 0.001 0.000 1.275 60 F CB -1.701 37.303 39.000 0.007 0.000 1.008 60 F HN 0.185 nan 8.300 nan 0.000 0.480 61 A N -0.248 122.667 122.820 0.159 0.000 1.908 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 61 A C 2.184 179.798 177.584 0.051 0.000 1.181 61 A CA 1.912 53.999 52.037 0.084 0.000 0.627 61 A CB -0.916 18.113 19.000 0.050 0.000 0.818 61 A HN 0.407 nan 8.150 nan 0.000 0.445 62 E N -0.857 119.361 120.200 0.031 0.000 2.150 62 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 62 E C 0.457 177.074 176.600 0.028 0.000 0.985 62 E CA 0.858 57.266 56.400 0.014 0.000 0.814 62 E CB 0.053 29.745 29.700 -0.013 0.000 0.752 62 E HN 0.684 nan 8.360 nan 0.000 0.466 63 Q N -0.756 119.079 119.800 0.058 0.000 3.300 63 Q HA 0.142 4.482 4.340 -0.000 0.000 0.271 63 Q C -2.253 173.799 176.000 0.087 0.000 0.926 63 Q CA -1.399 54.441 55.803 0.061 0.000 0.788 63 Q CB 1.663 30.437 28.738 0.060 0.000 1.385 63 Q HN 0.129 nan 8.270 nan 0.000 0.424 64 P HA -0.205 nan 4.420 nan 0.000 0.223 64 P C 1.367 178.678 177.300 0.018 0.000 1.151 64 P CA 0.929 64.058 63.100 0.047 0.000 0.787 64 P CB 0.273 31.986 31.700 0.023 0.000 0.788 65 Q N 0.160 119.970 119.800 0.016 0.000 2.368 65 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 65 Q C 1.828 177.833 176.000 0.007 0.000 0.982 65 Q CA 1.329 57.132 55.803 -0.001 0.000 0.884 65 Q CB -1.462 27.276 28.738 0.001 0.000 0.933 65 Q HN 0.311 nan 8.270 nan 0.000 0.460 66 L N 0.759 122.006 121.223 0.040 0.000 2.141 66 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 66 L C 2.398 179.270 176.870 0.004 0.000 1.094 66 L CA 1.278 56.150 54.840 0.054 0.000 0.763 66 L CB -0.235 41.916 42.059 0.153 0.000 0.908 66 L HN 0.320 nan 8.230 nan 0.000 0.437 67 I N -3.998 116.549 120.570 -0.039 0.000 4.018 67 I HA 0.333 4.503 4.170 -0.000 0.000 0.337 67 I C 1.070 177.125 176.117 -0.105 0.000 1.327 67 I CA -0.480 60.767 61.300 -0.089 0.000 1.100 67 I CB -0.078 37.793 38.000 -0.215 0.000 1.025 67 I HN -0.077 nan 8.210 nan 0.000 0.396 68 A N 2.956 125.701 122.820 -0.125 0.000 2.498 68 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 68 A C -2.248 175.104 177.584 -0.387 0.000 1.068 68 A CA -0.797 51.107 52.037 -0.222 0.000 0.766 68 A CB -0.780 18.137 19.000 -0.139 0.000 1.003 68 A HN 0.152 nan 8.150 nan 0.000 0.497 69 P HA 0.187 nan 4.420 nan 0.000 0.264 69 P C 1.193 178.311 177.300 -0.303 0.000 1.179 69 P CA 1.899 64.307 63.100 -1.153 0.000 0.763 69 P CB 0.523 31.701 31.700 -0.871 0.000 0.806 70 G N 1.408 110.224 108.800 0.027 0.000 2.299 70 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 70 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 70 G C 0.681 175.619 174.900 0.063 0.000 1.027 70 G CA -0.035 45.104 45.100 0.065 0.000 0.619 70 G HN 0.905 nan 8.290 nan 0.000 0.513 71 G N -0.443 108.381 108.800 0.040 0.000 2.606 71 G HA2 0.405 4.365 3.960 -0.000 0.000 0.252 71 G HA3 0.405 4.365 3.960 -0.000 0.000 0.252 71 G C 0.774 175.720 174.900 0.077 0.000 1.206 71 G CA 0.524 45.651 45.100 0.044 0.000 0.861 71 G HN 0.387 nan 8.290 nan 0.000 0.561 72 N N 0.176 118.905 118.700 0.049 0.000 2.453 72 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 72 N C 1.778 177.310 175.510 0.038 0.000 1.041 72 N CA 0.731 53.805 53.050 0.040 0.000 0.900 72 N CB 0.037 38.535 38.487 0.019 0.000 0.961 72 N HN 0.451 nan 8.380 nan 0.000 0.443 73 A N -0.566 122.276 122.820 0.036 0.000 2.431 73 A HA 0.076 4.396 4.320 -0.000 0.000 0.239 73 A C 0.196 177.767 177.584 -0.022 0.000 1.230 73 A CA -0.483 51.545 52.037 -0.015 0.000 0.928 73 A CB -0.120 18.843 19.000 -0.062 0.000 1.006 73 A HN 0.373 nan 8.150 nan 0.000 0.520 74 Y N 1.627 121.867 120.300 -0.100 0.000 2.385 74 Y HA 0.385 4.935 4.550 -0.000 0.000 0.346 74 Y C 0.845 176.704 175.900 -0.067 0.000 1.270 74 Y CA 1.094 59.138 58.100 -0.093 0.000 1.472 74 Y CB 0.160 38.581 38.460 -0.065 0.000 1.354 74 Y HN 0.711 nan 8.280 nan 0.000 0.611 75 T N 2.046 116.144 114.554 -0.761 0.000 0.550 75 T HA -0.164 4.186 4.350 -0.000 0.000 0.773 75 T C 0.571 175.117 174.700 -0.256 0.000 0.992 75 T CA 0.383 62.132 62.100 -0.585 0.000 4.071 75 T CB -1.258 67.318 68.868 -0.486 0.000 2.300 75 T HN 0.936 nan 8.240 nan 0.000 0.397 76 S N 3.840 119.428 115.700 -0.186 0.000 2.359 76 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 76 S C 1.853 176.406 174.600 -0.077 0.000 1.035 76 S CA 1.786 59.923 58.200 -0.104 0.000 1.018 76 S CB -0.765 62.390 63.200 -0.075 0.000 0.876 76 S HN 0.987 nan 8.310 nan 0.000 0.448 77 N N 1.286 119.939 118.700 -0.079 0.000 2.161 77 N HA -0.259 4.481 4.740 -0.000 0.000 0.199 77 N C 1.684 177.172 175.510 -0.038 0.000 0.990 77 N CA 2.155 55.173 53.050 -0.053 0.000 0.902 77 N CB -0.151 38.299 38.487 -0.061 0.000 1.074 77 N HN 0.395 nan 8.380 nan 0.000 0.556 78 R N -1.309 119.157 120.500 -0.057 0.000 2.080 78 R HA 0.005 4.345 4.340 -0.000 0.000 0.222 78 R C 2.166 178.458 176.300 -0.014 0.000 1.107 78 R CA 1.106 57.190 56.100 -0.027 0.000 0.980 78 R CB -0.415 29.865 30.300 -0.034 0.000 0.879 78 R HN 0.317 nan 8.270 nan 0.000 0.439 79 M N 1.583 121.154 119.600 -0.048 0.000 2.088 79 M HA -0.192 4.288 4.480 -0.000 0.000 0.256 79 M C 2.155 178.465 176.300 0.017 0.000 1.071 79 M CA 2.003 57.276 55.300 -0.044 0.000 1.097 79 M CB -0.549 31.999 32.600 -0.087 0.000 1.315 79 M HN 0.153 nan 8.290 nan 0.000 0.406 80 A N -0.559 122.265 122.820 0.006 0.000 1.877 80 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 80 A C 2.388 179.998 177.584 0.044 0.000 1.186 80 A CA 2.305 54.357 52.037 0.025 0.000 0.620 80 A CB -1.524 17.481 19.000 0.009 0.000 0.822 80 A HN 0.691 nan 8.150 nan 0.000 0.443 81 A N -1.150 121.694 122.820 0.040 0.000 1.940 81 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 81 A C 2.394 180.032 177.584 0.089 0.000 1.176 81 A CA 1.770 53.842 52.037 0.059 0.000 0.631 81 A CB -1.375 17.657 19.000 0.054 0.000 0.814 81 A HN 0.839 nan 8.150 nan 0.000 0.446 82 C N -0.559 118.799 119.300 0.096 0.000 2.446 82 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 82 C C 2.583 177.658 174.990 0.142 0.000 1.275 82 C CA 1.003 60.100 59.018 0.131 0.000 1.727 82 C CB -1.516 26.326 27.740 0.169 0.000 2.010 82 C HN 0.590 nan 8.230 nan 0.000 0.486 83 L N 0.564 121.873 121.223 0.142 0.000 2.012 83 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 83 L C 3.082 180.004 176.870 0.086 0.000 1.073 83 L CA 1.975 56.886 54.840 0.119 0.000 0.748 83 L CB -0.930 41.192 42.059 0.106 0.000 0.891 83 L HN 0.407 nan 8.230 nan 0.000 0.431 84 R N 0.270 120.817 120.500 0.078 0.000 2.105 84 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 84 R C 1.772 178.119 176.300 0.077 0.000 1.135 84 R CA 2.039 58.178 56.100 0.065 0.000 0.967 84 R CB -0.185 30.149 30.300 0.057 0.000 0.861 84 R HN 0.377 nan 8.270 nan 0.000 0.442 85 D N 0.087 120.550 120.400 0.105 0.000 2.117 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 85 D C 2.011 178.380 176.300 0.115 0.000 0.982 85 D CA 1.065 55.144 54.000 0.132 0.000 0.828 85 D CB -0.145 40.782 40.800 0.211 0.000 0.967 85 D HN 0.147 nan 8.370 nan 0.000 0.464 86 M N 0.516 120.175 119.600 0.099 0.000 2.082 86 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 86 M C 2.168 178.508 176.300 0.066 0.000 1.069 86 M CA 1.392 56.739 55.300 0.079 0.000 1.102 86 M CB -0.916 31.718 32.600 0.057 0.000 1.336 86 M HN 0.171 nan 8.290 nan 0.000 0.404 87 E N 0.578 120.808 120.200 0.050 0.000 2.028 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 87 E C 2.096 178.693 176.600 -0.004 0.000 0.988 87 E CA 0.998 57.409 56.400 0.019 0.000 0.799 87 E CB -0.030 29.678 29.700 0.013 0.000 0.755 87 E HN 0.444 nan 8.360 nan 0.000 0.447 88 I N 0.997 121.585 120.570 0.029 0.000 2.087 88 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 88 I C 2.540 178.713 176.117 0.094 0.000 1.054 88 I CA 1.379 62.714 61.300 0.058 0.000 1.311 88 I CB -0.335 37.746 38.000 0.135 0.000 1.024 88 I HN 0.214 nan 8.210 nan 0.000 0.402 89 I N -0.050 120.580 120.570 0.100 0.000 2.145 89 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 89 I C 2.489 178.599 176.117 -0.013 0.000 1.075 89 I CA 1.449 62.795 61.300 0.076 0.000 1.332 89 I CB -0.405 37.645 38.000 0.083 0.000 1.033 89 I HN 0.268 nan 8.210 nan 0.000 0.410 90 L N 0.818 122.030 121.223 -0.018 0.000 2.012 90 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 90 L C 2.647 179.396 176.870 -0.202 0.000 1.073 90 L CA 1.837 56.635 54.840 -0.070 0.000 0.748 90 L CB -0.638 41.434 42.059 0.022 0.000 0.891 90 L HN 0.097 nan 8.230 nan 0.000 0.431 91 R N -1.896 118.445 120.500 -0.266 0.000 2.094 91 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 91 R C 2.345 178.125 176.300 -0.868 0.000 1.137 91 R CA 2.291 58.057 56.100 -0.557 0.000 0.943 91 R CB -0.635 29.297 30.300 -0.613 0.000 0.850 91 R HN 0.411 nan 8.270 nan 0.000 0.433 92 Y N -0.034 119.973 120.300 -0.489 0.000 2.114 92 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 92 Y C 2.373 178.087 175.900 -0.310 0.000 1.165 92 Y CA 1.557 59.440 58.100 -0.363 0.000 1.148 92 Y CB -0.597 37.771 38.460 -0.154 0.000 0.972 92 Y HN -0.091 nan 8.280 nan 0.000 0.504 93 V N -0.091 119.701 119.914 -0.202 0.000 2.332 93 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 93 V C 2.538 178.501 176.094 -0.220 0.000 1.055 93 V CA 2.458 64.578 62.300 -0.300 0.000 1.038 93 V CB -1.390 30.054 31.823 -0.632 0.000 0.651 93 V HN 0.695 nan 8.190 nan 0.000 0.450 94 T N -1.932 112.486 114.554 -0.226 0.000 2.746 94 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 94 T C 1.852 176.567 174.700 0.025 0.000 1.039 94 T CA 1.843 63.887 62.100 -0.094 0.000 1.142 94 T CB -0.579 68.218 68.868 -0.117 0.000 0.866 94 T HN 0.398 nan 8.240 nan 0.000 0.444 95 Y N 2.426 122.673 120.300 -0.089 0.000 2.128 95 Y HA 0.110 4.660 4.550 -0.000 0.000 0.284 95 Y C 3.205 179.092 175.900 -0.021 0.000 1.154 95 Y CA 0.096 58.163 58.100 -0.054 0.000 1.149 95 Y CB -1.607 36.803 38.460 -0.084 0.000 0.976 95 Y HN 0.384 nan 8.280 nan 0.000 0.505 96 A N 0.029 122.827 122.820 -0.037 0.000 1.873 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 96 A C 2.570 180.006 177.584 -0.246 0.000 1.193 96 A CA 2.447 54.233 52.037 -0.419 0.000 0.629 96 A CB -1.338 16.977 19.000 -1.142 0.000 0.826 96 A HN 0.224 nan 8.150 nan 0.000 0.447 97 V N -1.151 118.768 119.914 0.008 0.000 2.220 97 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 97 V C 2.291 178.509 176.094 0.207 0.000 1.056 97 V CA 2.525 64.996 62.300 0.285 0.000 1.016 97 V CB -1.084 30.903 31.823 0.273 0.000 0.639 97 V HN 0.640 nan 8.190 nan 0.000 0.446 98 F N 1.104 121.094 119.950 0.066 0.000 2.115 98 F HA -0.289 4.239 4.527 0.000 0.000 0.300 98 F C 2.103 177.919 175.800 0.027 0.000 1.092 98 F CA 1.973 60.005 58.000 0.054 0.000 1.245 98 F CB -0.276 38.767 39.000 0.071 0.000 0.995 98 F HN 0.104 nan 8.300 nan 0.000 0.481 99 A N -0.497 122.428 122.820 0.176 0.000 2.178 99 A HA 0.342 4.662 4.320 -0.000 0.000 0.211 99 A C 1.749 179.307 177.584 -0.044 0.000 1.157 99 A CA 0.691 52.754 52.037 0.043 0.000 0.780 99 A CB -1.169 17.909 19.000 0.129 0.000 0.828 99 A HN 0.993 nan 8.150 nan 0.000 0.476 100 G N -0.618 108.187 108.800 0.007 0.000 2.249 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 100 G C -0.295 174.652 174.900 0.078 0.000 1.036 100 G CA 0.681 45.808 45.100 0.044 0.000 0.824 100 G HN 0.728 nan 8.290 nan 0.000 0.504 101 D N -2.137 118.304 120.400 0.068 0.000 2.931 101 D HA 0.636 5.276 4.640 -0.000 0.000 0.215 101 D C 0.910 177.185 176.300 -0.043 0.000 1.297 101 D CA 0.417 54.464 54.000 0.079 0.000 0.892 101 D CB 0.611 41.474 40.800 0.105 0.000 1.642 101 D HN 0.488 nan 8.370 nan 0.000 0.560 102 A N 2.111 124.951 122.820 0.033 0.000 2.131 102 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 102 A C 2.051 179.611 177.584 -0.040 0.000 1.158 102 A CA 1.936 53.936 52.037 -0.062 0.000 0.665 102 A CB -0.699 18.393 19.000 0.153 0.000 0.795 102 A HN 0.621 nan 8.150 nan 0.000 0.460 103 S N 0.646 116.363 115.700 0.029 0.000 2.365 103 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 103 S C 2.109 176.689 174.600 -0.033 0.000 1.039 103 S CA 1.531 59.741 58.200 0.016 0.000 1.033 103 S CB -0.993 62.235 63.200 0.047 0.000 0.887 103 S HN 1.070 nan 8.310 nan 0.000 0.447 104 A N 1.516 124.326 122.820 -0.018 0.000 1.986 104 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 104 A C 2.261 179.874 177.584 0.049 0.000 1.171 104 A CA 1.848 53.909 52.037 0.039 0.000 0.640 104 A CB -0.763 18.304 19.000 0.112 0.000 0.811 104 A HN 0.593 nan 8.150 nan 0.000 0.451 105 L N -1.139 120.074 121.223 -0.016 0.000 2.130 105 L HA 0.064 4.404 4.340 -0.000 0.000 0.200 105 L C 2.131 178.925 176.870 -0.127 0.000 1.075 105 L CA 1.807 56.606 54.840 -0.069 0.000 0.768 105 L CB -0.528 41.477 42.059 -0.091 0.000 0.933 105 L HN 0.239 nan 8.230 nan 0.000 0.451 106 E N 0.385 120.538 120.200 -0.078 0.000 2.085 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 106 E C 1.780 178.322 176.600 -0.097 0.000 0.994 106 E CA 1.614 57.976 56.400 -0.065 0.000 0.801 106 E CB -0.236 29.453 29.700 -0.018 0.000 0.743 106 E HN 0.592 nan 8.360 nan 0.000 0.453 107 D N -0.189 120.147 120.400 -0.107 0.000 2.144 107 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 107 D C 1.768 177.970 176.300 -0.163 0.000 0.970 107 D CA 0.778 54.709 54.000 -0.115 0.000 0.853 107 D CB -0.143 40.592 40.800 -0.107 0.000 1.007 107 D HN 0.077 nan 8.370 nan 0.000 0.469 108 R N -0.690 119.673 120.500 -0.228 0.000 2.317 108 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 108 R C 1.203 177.172 176.300 -0.552 0.000 0.914 108 R CA 0.035 55.946 56.100 -0.316 0.000 1.060 108 R CB 0.442 30.611 30.300 -0.218 0.000 1.015 108 R HN 0.225 nan 8.270 nan 0.000 0.498 109 C N -1.419 117.568 119.300 -0.522 0.000 3.071 109 C HA 0.233 4.693 4.460 -0.000 0.000 0.408 109 C C 1.916 176.740 174.990 -0.277 0.000 1.708 109 C CA -0.237 58.456 59.018 -0.541 0.000 2.195 109 C CB -0.274 26.959 27.740 -0.846 0.000 2.436 109 C HN 0.332 nan 8.230 nan 0.000 0.572 110 L N 2.033 123.134 121.223 -0.204 0.000 2.156 110 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 110 L C 0.700 177.504 176.870 -0.110 0.000 1.095 110 L CA 0.992 55.760 54.840 -0.121 0.000 0.770 110 L CB -0.908 41.109 42.059 -0.071 0.000 0.914 110 L HN 0.495 nan 8.230 nan 0.000 0.439 111 N N 0.742 119.373 118.700 -0.116 0.000 2.440 111 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 111 N C 1.005 176.456 175.510 -0.098 0.000 1.239 111 N CA 1.145 54.142 53.050 -0.090 0.000 0.909 111 N CB 0.800 39.237 38.487 -0.084 0.000 1.066 111 N HN 0.318 nan 8.380 nan 0.000 0.474 112 G N 2.707 111.461 108.800 -0.078 0.000 2.184 112 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 112 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 112 G C 0.815 175.645 174.900 -0.116 0.000 0.975 112 G CA 0.538 45.590 45.100 -0.080 0.000 0.642 112 G HN 0.592 nan 8.290 nan 0.000 0.536 113 L N 1.100 122.232 121.223 -0.153 0.000 2.046 113 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 113 L C 2.747 179.479 176.870 -0.230 0.000 1.077 113 L CA 3.011 57.691 54.840 -0.266 0.000 0.747 113 L CB -0.599 41.294 42.059 -0.275 0.000 0.896 113 L HN 0.481 nan 8.230 nan 0.000 0.432 114 R N -0.251 120.202 120.500 -0.078 0.000 2.103 114 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 114 R C 1.929 178.247 176.300 0.030 0.000 1.142 114 R CA 1.935 58.049 56.100 0.023 0.000 0.960 114 R CB -0.345 29.974 30.300 0.033 0.000 0.858 114 R HN 0.632 nan 8.270 nan 0.000 0.439 115 E N -0.587 119.604 120.200 -0.014 0.000 2.299 115 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 115 E C 1.621 178.215 176.600 -0.010 0.000 0.998 115 E CA 1.152 57.552 56.400 -0.001 0.000 0.851 115 E CB -0.277 29.417 29.700 -0.009 0.000 0.795 115 E HN 0.301 nan 8.360 nan 0.000 0.492 116 T N 1.083 115.597 114.554 -0.067 0.000 2.737 116 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 116 T C 1.490 176.205 174.700 0.024 0.000 1.038 116 T CA 1.199 63.254 62.100 -0.074 0.000 1.144 116 T CB -0.352 68.409 68.868 -0.178 0.000 0.866 116 T HN 0.114 nan 8.240 nan 0.000 0.434 117 Y N 1.523 121.827 120.300 0.008 0.000 2.114 117 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 117 Y C 3.083 178.991 175.900 0.013 0.000 1.143 117 Y CA 0.403 58.511 58.100 0.013 0.000 1.135 117 Y CB -1.315 37.155 38.460 0.016 0.000 0.980 117 Y HN 0.150 nan 8.280 nan 0.000 0.499 118 S N -0.271 115.537 115.700 0.179 0.000 2.368 118 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 118 S C 2.324 176.967 174.600 0.073 0.000 1.044 118 S CA 1.730 59.989 58.200 0.099 0.000 1.062 118 S CB -0.690 62.551 63.200 0.068 0.000 0.931 118 S HN 0.489 nan 8.310 nan 0.000 0.440 119 A N 0.722 123.578 122.820 0.061 0.000 1.933 119 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 119 A C 2.218 179.833 177.584 0.052 0.000 1.175 119 A CA 1.399 53.462 52.037 0.044 0.000 0.628 119 A CB -0.659 18.358 19.000 0.028 0.000 0.814 119 A HN 0.580 nan 8.150 nan 0.000 0.444 120 L N -1.677 119.593 121.223 0.077 0.000 2.156 120 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 120 L C 1.767 178.677 176.870 0.067 0.000 1.095 120 L CA 0.842 55.729 54.840 0.078 0.000 0.770 120 L CB -0.234 41.897 42.059 0.119 0.000 0.914 120 L HN 0.619 nan 8.230 nan 0.000 0.439 121 G N -0.169 108.673 108.800 0.071 0.000 2.130 121 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 121 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 121 G C 0.184 175.105 174.900 0.035 0.000 0.999 121 G CA 0.056 45.185 45.100 0.048 0.000 0.686 121 G HN 0.218 nan 8.290 nan 0.000 0.515 122 T N 3.109 117.689 114.554 0.044 0.000 2.832 122 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 122 T C -1.901 172.736 174.700 -0.105 0.000 0.968 122 T CA -0.546 61.519 62.100 -0.059 0.000 1.107 122 T CB 1.920 70.702 68.868 -0.143 0.000 0.916 122 T HN 0.227 nan 8.240 nan 0.000 0.517 123 P HA 0.209 nan 4.420 nan 0.000 0.280 123 P C 1.017 178.231 177.300 -0.143 0.000 1.300 123 P CA -0.253 62.796 63.100 -0.084 0.000 0.785 123 P CB 0.952 32.623 31.700 -0.049 0.000 0.874 124 G N 3.839 112.587 108.800 -0.087 0.000 2.433 124 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 124 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 124 G C 1.596 176.471 174.900 -0.042 0.000 1.186 124 G CA 1.049 46.113 45.100 -0.060 0.000 0.779 124 G HN 0.538 nan 8.290 nan 0.000 0.543 125 S N 0.867 116.558 115.700 -0.016 0.000 2.392 125 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 125 S C 2.416 177.004 174.600 -0.021 0.000 1.041 125 S CA 1.972 60.168 58.200 -0.007 0.000 1.026 125 S CB -0.555 62.643 63.200 -0.003 0.000 0.845 125 S HN 0.282 nan 8.310 nan 0.000 0.465 126 S N 1.593 117.268 115.700 -0.041 0.000 2.345 126 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 126 S C 2.064 176.629 174.600 -0.059 0.000 1.031 126 S CA 1.222 59.395 58.200 -0.045 0.000 0.996 126 S CB -0.740 62.436 63.200 -0.039 0.000 0.882 126 S HN 0.440 nan 8.310 nan 0.000 0.445 127 V N 2.581 122.436 119.914 -0.099 0.000 2.252 127 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 127 V C 2.722 178.816 176.094 0.001 0.000 1.056 127 V CA 1.831 64.090 62.300 -0.069 0.000 1.022 127 V CB -1.481 30.272 31.823 -0.116 0.000 0.641 127 V HN 0.550 nan 8.190 nan 0.000 0.445 128 A N -0.150 122.680 122.820 0.017 0.000 1.896 128 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 128 A C 2.411 180.006 177.584 0.018 0.000 1.206 128 A CA 2.672 54.731 52.037 0.036 0.000 0.647 128 A CB -0.985 18.035 19.000 0.034 0.000 0.828 128 A HN 0.362 nan 8.150 nan 0.000 0.455 129 V N -0.257 119.653 119.914 -0.008 0.000 2.343 129 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 129 V C 2.811 178.882 176.094 -0.038 0.000 1.051 129 V CA 2.053 64.339 62.300 -0.024 0.000 1.036 129 V CB -1.502 30.300 31.823 -0.035 0.000 0.654 129 V HN 0.667 nan 8.190 nan 0.000 0.451 130 G N -0.339 108.432 108.800 -0.048 0.000 2.421 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 130 G C 1.693 176.588 174.900 -0.009 0.000 1.171 130 G CA 1.213 46.275 45.100 -0.065 0.000 0.775 130 G HN 0.371 nan 8.290 nan 0.000 0.543 131 V N 1.610 121.551 119.914 0.044 0.000 2.287 131 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 131 V C 3.163 179.314 176.094 0.094 0.000 1.053 131 V CA 2.098 64.474 62.300 0.126 0.000 1.027 131 V CB -1.077 30.840 31.823 0.158 0.000 0.646 131 V HN 0.451 nan 8.190 nan 0.000 0.447 132 G N -0.430 108.389 108.800 0.033 0.000 2.440 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 132 G C 1.673 176.521 174.900 -0.087 0.000 1.154 132 G CA 0.989 46.075 45.100 -0.022 0.000 0.767 132 G HN 0.479 nan 8.290 nan 0.000 0.552 133 K N -0.489 119.866 120.400 -0.074 0.000 2.057 133 K HA 0.079 4.399 4.320 -0.000 0.000 0.206 133 K C 2.667 179.190 176.600 -0.129 0.000 1.050 133 K CA 1.097 57.327 56.287 -0.096 0.000 0.935 133 K CB -0.222 32.226 32.500 -0.087 0.000 0.715 133 K HN 0.280 nan 8.250 nan 0.000 0.439 134 M N 0.974 120.510 119.600 -0.106 0.000 2.108 134 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 134 M C 2.325 178.363 176.300 -0.436 0.000 1.066 134 M CA 1.483 56.713 55.300 -0.118 0.000 1.107 134 M CB -0.168 32.485 32.600 0.088 0.000 1.356 134 M HN 0.047 nan 8.290 nan 0.000 0.406 135 K N 0.692 120.643 120.400 -0.748 0.000 2.020 135 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 135 K C 1.733 177.958 176.600 -0.625 0.000 1.050 135 K CA 1.810 57.318 56.287 -1.300 0.000 0.929 135 K CB -0.207 31.868 32.500 -0.708 0.000 0.714 135 K HN 0.407 nan 8.250 nan 0.000 0.443 136 E N -0.408 119.589 120.200 -0.339 0.000 2.058 136 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 136 E C 1.911 178.410 176.600 -0.168 0.000 0.997 136 E CA 1.288 57.568 56.400 -0.200 0.000 0.801 136 E CB -0.112 29.508 29.700 -0.134 0.000 0.746 136 E HN 0.450 nan 8.360 nan 0.000 0.450 137 A N 1.068 123.791 122.820 -0.161 0.000 1.969 137 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 137 A C 2.285 179.814 177.584 -0.093 0.000 1.169 137 A CA 1.488 53.463 52.037 -0.104 0.000 0.635 137 A CB -0.415 18.538 19.000 -0.078 0.000 0.810 137 A HN 0.309 nan 8.150 nan 0.000 0.445 138 A N 0.173 122.905 122.820 -0.146 0.000 1.845 138 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 138 A C 2.155 179.707 177.584 -0.054 0.000 1.195 138 A CA 1.497 53.492 52.037 -0.071 0.000 0.616 138 A CB -0.802 18.159 19.000 -0.064 0.000 0.832 138 A HN 0.450 nan 8.150 nan 0.000 0.443 139 L N -0.644 120.510 121.223 -0.116 0.000 1.990 139 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 139 L C 3.156 180.003 176.870 -0.040 0.000 1.072 139 L CA 1.404 56.207 54.840 -0.063 0.000 0.755 139 L CB -0.797 41.208 42.059 -0.090 0.000 0.889 139 L HN 0.485 nan 8.230 nan 0.000 0.432 140 A N 0.388 123.176 122.820 -0.053 0.000 1.896 140 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 140 A C 2.203 179.776 177.584 -0.017 0.000 1.206 140 A CA 2.213 54.230 52.037 -0.034 0.000 0.647 140 A CB -0.899 18.078 19.000 -0.039 0.000 0.828 140 A HN 0.419 nan 8.150 nan 0.000 0.455 141 I N -0.225 120.337 120.570 -0.013 0.000 2.264 141 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 141 I C 2.589 178.713 176.117 0.013 0.000 1.111 141 I CA 1.779 63.080 61.300 0.002 0.000 1.382 141 I CB -0.419 37.587 38.000 0.009 0.000 1.060 141 I HN 0.433 nan 8.210 nan 0.000 0.418 142 V N 0.260 120.185 119.914 0.018 0.000 2.323 142 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 142 V C 1.953 178.057 176.094 0.017 0.000 1.041 142 V CA 1.781 64.097 62.300 0.028 0.000 1.025 142 V CB -0.735 31.115 31.823 0.045 0.000 0.656 142 V HN 0.372 nan 8.190 nan 0.000 0.451 143 N N 1.214 119.919 118.700 0.007 0.000 2.519 143 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 143 N C 0.494 176.005 175.510 0.002 0.000 1.062 143 N CA 1.134 54.186 53.050 0.002 0.000 0.910 143 N CB -0.679 37.804 38.487 -0.005 0.000 0.958 143 N HN 0.775 nan 8.380 nan 0.000 0.445 144 D N 1.423 121.824 120.400 0.002 0.000 2.450 144 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 144 D C -1.573 174.729 176.300 0.004 0.000 1.162 144 D CA -1.425 52.576 54.000 0.001 0.000 0.879 144 D CB 1.155 41.956 40.800 0.002 0.000 1.163 144 D HN 0.042 nan 8.370 nan 0.000 0.472 145 P HA 0.115 nan 4.420 nan 0.000 0.229 145 P C -0.145 177.157 177.300 0.005 0.000 1.160 145 P CA 0.095 63.197 63.100 0.004 0.000 0.777 145 P CB 0.022 31.724 31.700 0.002 0.000 0.814 146 A N 0.607 123.430 122.820 0.004 0.000 2.586 146 A HA 0.349 4.669 4.320 -0.000 0.000 0.231 146 A C 1.618 179.206 177.584 0.007 0.000 1.055 146 A CA 0.699 52.739 52.037 0.005 0.000 0.756 146 A CB -1.273 17.730 19.000 0.005 0.000 0.988 146 A HN 0.370 nan 8.150 nan 0.000 0.509 147 G N 0.403 109.207 108.800 0.007 0.000 2.337 147 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.290 147 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.290 147 G C 0.039 174.946 174.900 0.011 0.000 1.003 147 G CA 1.081 46.186 45.100 0.009 0.000 0.825 147 G HN 1.088 nan 8.290 nan 0.000 0.509 148 I N -1.040 119.536 120.570 0.010 0.000 2.969 148 I HA 0.354 4.524 4.170 -0.000 0.000 0.307 148 I C 0.406 176.529 176.117 0.010 0.000 1.149 148 I CA -0.921 60.386 61.300 0.012 0.000 1.008 148 I CB 1.904 39.912 38.000 0.014 0.000 1.232 148 I HN -0.007 nan 8.210 nan 0.000 0.435 149 T N 5.966 120.526 114.554 0.011 0.000 2.867 149 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 149 T C -2.321 172.384 174.700 0.008 0.000 0.989 149 T CA -0.413 61.692 62.100 0.009 0.000 1.159 149 T CB -0.036 68.838 68.868 0.010 0.000 0.928 149 T HN 0.272 nan 8.240 nan 0.000 0.538 150 P HA 0.509 nan 4.420 nan 0.000 0.269 150 P C 0.222 177.525 177.300 0.005 0.000 1.209 150 P CA -0.099 63.004 63.100 0.005 0.000 0.776 150 P CB 0.700 32.403 31.700 0.004 0.000 0.876 151 G N 0.521 109.323 108.800 0.005 0.000 2.428 151 G HA2 0.362 4.322 3.960 -0.000 0.000 0.304 151 G HA3 0.362 4.322 3.960 -0.000 0.000 0.304 151 G C -2.029 172.872 174.900 0.003 0.000 1.303 151 G CA -0.614 44.489 45.100 0.004 0.000 0.825 151 G HN 0.520 nan 8.290 nan 0.000 0.484 152 D N -1.200 119.201 120.400 0.002 0.000 2.329 152 D HA 0.489 5.129 4.640 -0.000 0.000 0.232 152 D C 0.517 176.817 176.300 0.000 0.000 1.088 152 D CA -0.395 53.605 54.000 0.000 0.000 0.835 152 D CB 1.046 41.846 40.800 -0.002 0.000 1.078 152 D HN 0.330 nan 8.370 nan 0.000 0.495 153 C N 2.877 122.177 119.300 0.001 0.000 2.780 153 C HA 0.107 4.567 4.460 -0.000 0.000 0.287 153 C C 2.296 177.285 174.990 -0.002 0.000 1.288 153 C CA 0.244 59.263 59.018 0.002 0.000 1.713 153 C CB -1.658 26.086 27.740 0.007 0.000 1.955 153 C HN 0.819 nan 8.230 nan 0.000 0.613 154 S N 1.536 117.233 115.700 -0.005 0.000 2.382 154 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 154 S C 1.987 176.578 174.600 -0.014 0.000 1.027 154 S CA 1.512 59.706 58.200 -0.009 0.000 0.991 154 S CB -0.255 62.940 63.200 -0.010 0.000 0.823 154 S HN 0.596 nan 8.310 nan 0.000 0.469 155 A N 1.841 124.652 122.820 -0.015 0.000 1.873 155 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 155 A C 2.249 179.815 177.584 -0.029 0.000 1.186 155 A CA 1.516 53.540 52.037 -0.022 0.000 0.616 155 A CB -1.052 17.936 19.000 -0.020 0.000 0.823 155 A HN 0.533 nan 8.150 nan 0.000 0.442 156 L N -0.062 121.151 121.223 -0.018 0.000 2.012 156 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 156 L C 2.752 179.613 176.870 -0.015 0.000 1.073 156 L CA 2.259 57.091 54.840 -0.012 0.000 0.748 156 L CB -0.796 41.268 42.059 0.007 0.000 0.891 156 L HN 0.379 nan 8.230 nan 0.000 0.431 157 A N -2.023 120.793 122.820 -0.008 0.000 1.908 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 157 A C 2.533 180.104 177.584 -0.021 0.000 1.181 157 A CA 2.033 54.068 52.037 -0.003 0.000 0.627 157 A CB -1.078 17.919 19.000 -0.006 0.000 0.818 157 A HN 0.507 nan 8.150 nan 0.000 0.445 158 S N -0.983 114.694 115.700 -0.038 0.000 2.368 158 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 158 S C 2.057 176.595 174.600 -0.103 0.000 1.030 158 S CA 1.593 59.761 58.200 -0.054 0.000 0.999 158 S CB -0.316 62.855 63.200 -0.048 0.000 0.844 158 S HN 0.691 nan 8.310 nan 0.000 0.459 159 E N 0.343 120.456 120.200 -0.145 0.000 2.058 159 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 159 E C 2.036 178.350 176.600 -0.477 0.000 0.997 159 E CA 1.494 57.706 56.400 -0.313 0.000 0.801 159 E CB -0.258 29.291 29.700 -0.252 0.000 0.746 159 E HN 0.586 nan 8.360 nan 0.000 0.450 160 I N 1.059 121.514 120.570 -0.191 0.000 2.127 160 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 160 I C 2.674 178.879 176.117 0.146 0.000 1.075 160 I CA 1.122 62.434 61.300 0.020 0.000 1.334 160 I CB -0.513 37.586 38.000 0.166 0.000 1.040 160 I HN 0.204 nan 8.210 nan 0.000 0.405 161 A N 1.195 124.067 122.820 0.087 0.000 1.869 161 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 161 A C 2.474 180.114 177.584 0.093 0.000 1.203 161 A CA 2.374 54.475 52.037 0.106 0.000 0.638 161 A CB -1.727 17.281 19.000 0.013 0.000 0.831 161 A HN 0.486 nan 8.150 nan 0.000 0.450 162 G N -1.263 107.505 108.800 -0.053 0.000 2.624 162 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.221 162 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.221 162 G C 1.420 176.339 174.900 0.032 0.000 1.169 162 G CA 1.646 46.700 45.100 -0.077 0.000 0.771 162 G HN 0.538 nan 8.290 nan 0.000 0.598 163 Y N 0.076 120.421 120.300 0.074 0.000 2.070 163 Y HA 0.012 4.562 4.550 -0.000 0.000 0.280 163 Y C 2.682 178.581 175.900 -0.002 0.000 1.148 163 Y CA 0.620 58.720 58.100 0.000 0.000 1.125 163 Y CB -1.379 37.035 38.460 -0.077 0.000 0.975 163 Y HN 0.187 nan 8.280 nan 0.000 0.492 164 F N 0.599 120.656 119.950 0.178 0.000 2.087 164 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 164 F C 2.192 178.039 175.800 0.078 0.000 1.100 164 F CA 1.952 60.015 58.000 0.104 0.000 1.226 164 F CB -0.640 38.399 39.000 0.064 0.000 0.983 164 F HN 0.051 nan 8.300 nan 0.000 0.479 165 D N -0.294 120.256 120.400 0.250 0.000 2.144 165 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 165 D C 2.354 178.724 176.300 0.117 0.000 0.984 165 D CA 1.133 55.221 54.000 0.147 0.000 0.834 165 D CB -0.304 40.553 40.800 0.095 0.000 0.955 165 D HN 0.372 nan 8.370 nan 0.000 0.465 166 R N 0.659 121.232 120.500 0.121 0.000 2.153 166 R HA 0.181 4.521 4.340 -0.000 0.000 0.218 166 R C 2.096 178.445 176.300 0.082 0.000 1.072 166 R CA 1.033 57.190 56.100 0.095 0.000 0.990 166 R CB -0.398 29.961 30.300 0.098 0.000 0.889 166 R HN 0.022 nan 8.270 nan 0.000 0.452 167 A N 2.223 125.097 122.820 0.090 0.000 1.865 167 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 167 A C 2.593 180.233 177.584 0.093 0.000 1.191 167 A CA 1.986 54.067 52.037 0.072 0.000 0.623 167 A CB -0.884 18.154 19.000 0.063 0.000 0.826 167 A HN 0.513 nan 8.150 nan 0.000 0.444 168 A N -0.152 122.736 122.820 0.114 0.000 1.851 168 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 168 A C 2.581 180.212 177.584 0.080 0.000 1.195 168 A CA 2.676 54.774 52.037 0.100 0.000 0.622 168 A CB -1.335 17.725 19.000 0.099 0.000 0.831 168 A HN 1.278 nan 8.150 nan 0.000 0.444 169 A N -0.224 122.640 122.820 0.072 0.000 1.958 169 A HA 0.047 4.367 4.320 -0.000 0.000 0.221 169 A C 2.375 179.992 177.584 0.055 0.000 1.178 169 A CA 2.342 54.413 52.037 0.057 0.000 0.642 169 A CB -1.048 17.984 19.000 0.053 0.000 0.816 169 A HN 1.301 nan 8.150 nan 0.000 0.453 170 A N -0.583 122.271 122.820 0.057 0.000 2.248 170 A HA 0.221 4.541 4.320 -0.000 0.000 0.210 170 A C 1.511 179.132 177.584 0.062 0.000 1.174 170 A CA 1.492 53.556 52.037 0.045 0.000 0.750 170 A CB -0.686 18.331 19.000 0.027 0.000 0.780 170 A HN 1.288 nan 8.150 nan 0.000 0.478 171 V N -4.008 115.960 119.914 0.090 0.000 3.166 171 V HA 0.342 4.462 4.120 -0.000 0.000 0.332 171 V C 0.184 176.340 176.094 0.104 0.000 1.434 171 V CA 0.069 62.451 62.300 0.136 0.000 1.121 171 V CB -0.591 31.371 31.823 0.231 0.000 1.062 171 V HN 0.185 nan 8.190 nan 0.000 0.489 172 S N 0.000 115.741 115.700 0.069 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.229 58.200 0.049 0.000 1.107 172 S CB 0.000 63.223 63.200 0.039 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517