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 2uun_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA 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 0.000 176.050 176.300 -0.417 0.000 1.140 1 M CA 0.000 55.070 55.300 -0.383 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.139 0.000 1.302 2 F N 0.901 120.869 119.950 0.029 0.000 2.538 2 F HA 0.746 5.273 4.527 0.000 0.000 0.325 2 F C -0.171 175.654 175.800 0.042 0.000 1.066 2 F CA -0.277 57.745 58.000 0.037 0.000 0.946 2 F CB 1.561 40.580 39.000 0.032 0.000 1.199 2 F HN 0.788 nan 8.300 nan 0.000 0.473 3 D N 0.144 120.705 120.400 0.268 0.000 2.449 3 D HA 0.571 5.211 4.640 -0.000 0.000 0.250 3 D C 0.855 177.214 176.300 0.098 0.000 1.050 3 D CA -0.580 53.518 54.000 0.163 0.000 1.024 3 D CB 0.858 41.759 40.800 0.169 0.000 1.218 3 D HN 0.549 nan 8.370 nan 0.000 0.566 4 A N -0.226 122.565 122.820 -0.049 0.000 1.915 4 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 4 A C 1.848 179.318 177.584 -0.191 0.000 1.198 4 A CA 1.614 53.537 52.037 -0.190 0.000 0.647 4 A CB -1.199 17.570 19.000 -0.384 0.000 0.825 4 A HN 0.555 nan 8.150 nan 0.000 0.456 5 F N -0.527 119.435 119.950 0.020 0.000 2.060 5 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 5 F C 2.852 178.657 175.800 0.009 0.000 1.120 5 F CA 1.740 59.745 58.000 0.008 0.000 1.205 5 F CB -1.313 37.694 39.000 0.011 0.000 0.986 5 F HN 0.096 nan 8.300 nan 0.000 0.470 6 T N -0.321 114.399 114.554 0.277 0.000 2.822 6 T HA -0.251 4.099 4.350 -0.000 0.000 0.270 6 T C 1.977 176.706 174.700 0.048 0.000 1.064 6 T CA 1.680 63.902 62.100 0.203 0.000 1.131 6 T CB -0.261 68.777 68.868 0.283 0.000 0.858 6 T HN 0.008 nan 8.240 nan 0.000 0.483 7 K N 0.908 121.277 120.400 -0.051 0.000 2.097 7 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 7 K C 1.940 178.371 176.600 -0.281 0.000 1.050 7 K CA 1.206 57.264 56.287 -0.382 0.000 0.938 7 K CB -0.676 31.695 32.500 -0.215 0.000 0.718 7 K HN 0.213 nan 8.250 nan 0.000 0.442 8 V N 1.073 120.917 119.914 -0.117 0.000 2.323 8 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 8 V C 2.387 178.446 176.094 -0.059 0.000 1.041 8 V CA 1.774 64.028 62.300 -0.078 0.000 1.025 8 V CB -1.006 30.801 31.823 -0.028 0.000 0.656 8 V HN 0.477 nan 8.190 nan 0.000 0.451 9 A N 0.415 123.227 122.820 -0.013 0.000 1.903 9 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 9 A C 2.451 180.015 177.584 -0.033 0.000 1.191 9 A CA 2.682 54.720 52.037 0.002 0.000 0.638 9 A CB -1.024 18.002 19.000 0.043 0.000 0.823 9 A HN 0.628 nan 8.150 nan 0.000 0.451 10 A N -1.104 121.659 122.820 -0.095 0.000 1.917 10 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 10 A C 2.128 179.650 177.584 -0.103 0.000 1.182 10 A CA 1.955 53.923 52.037 -0.116 0.000 0.633 10 A CB -0.566 18.239 19.000 -0.325 0.000 0.819 10 A HN 0.695 nan 8.150 nan 0.000 0.448 11 Q N -1.113 118.608 119.800 -0.132 0.000 2.137 11 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 11 Q C 2.349 178.319 176.000 -0.050 0.000 0.960 11 Q CA 1.005 56.752 55.803 -0.092 0.000 0.847 11 Q CB -0.283 28.394 28.738 -0.101 0.000 0.915 11 Q HN 0.676 nan 8.270 nan 0.000 0.448 12 A N 0.923 123.718 122.820 -0.041 0.000 1.969 12 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 12 A C 1.607 179.184 177.584 -0.012 0.000 1.169 12 A CA 1.752 53.777 52.037 -0.021 0.000 0.635 12 A CB -0.373 18.620 19.000 -0.013 0.000 0.810 12 A HN 0.357 nan 8.150 nan 0.000 0.445 13 D N -0.591 119.803 120.400 -0.010 0.000 2.149 13 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 13 D C 2.119 178.420 176.300 0.001 0.000 0.972 13 D CA 1.985 55.985 54.000 0.001 0.000 0.835 13 D CB -0.131 40.675 40.800 0.010 0.000 0.966 13 D HN 0.441 nan 8.370 nan 0.000 0.476 14 T N -2.237 112.315 114.554 -0.004 0.000 3.007 14 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 14 T C 1.702 176.400 174.700 -0.002 0.000 1.107 14 T CA 0.529 62.629 62.100 -0.000 0.000 1.118 14 T CB -0.252 68.615 68.868 -0.001 0.000 0.889 14 T HN 0.104 nan 8.240 nan 0.000 0.506 15 R N 0.533 121.029 120.500 -0.006 0.000 2.334 15 R HA 0.312 4.652 4.340 -0.000 0.000 0.216 15 R C 1.728 178.027 176.300 -0.002 0.000 0.905 15 R CA 0.296 56.393 56.100 -0.005 0.000 1.064 15 R CB -0.062 30.233 30.300 -0.008 0.000 1.046 15 R HN 0.519 nan 8.270 nan 0.000 0.508 16 G N 2.241 111.041 108.800 -0.000 0.000 2.321 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.287 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.287 16 G C -0.271 174.629 174.900 0.000 0.000 1.018 16 G CA 0.630 45.730 45.100 0.001 0.000 0.855 16 G HN 0.404 nan 8.290 nan 0.000 0.507 17 E N -0.840 119.359 120.200 -0.001 0.000 2.263 17 E HA 0.640 4.990 4.350 -0.000 0.000 0.264 17 E C 0.821 177.421 176.600 -0.000 0.000 0.923 17 E CA -1.028 55.371 56.400 -0.001 0.000 0.802 17 E CB 0.836 30.534 29.700 -0.003 0.000 1.228 17 E HN 0.295 nan 8.360 nan 0.000 0.417 18 M N 1.499 121.099 119.600 0.001 0.000 2.235 18 M HA 0.229 4.709 4.480 -0.000 0.000 0.351 18 M C -0.212 176.090 176.300 0.003 0.000 1.178 18 M CA -0.740 54.562 55.300 0.002 0.000 1.143 18 M CB 0.823 33.425 32.600 0.002 0.000 1.530 18 M HN 0.220 nan 8.290 nan 0.000 0.461 19 V N 2.582 122.499 119.914 0.006 0.000 2.720 19 V HA -0.043 4.077 4.120 -0.000 0.000 0.307 19 V C 0.890 176.988 176.094 0.007 0.000 1.071 19 V CA 0.031 62.336 62.300 0.008 0.000 1.199 19 V CB 0.677 32.511 31.823 0.018 0.000 0.900 19 V HN 1.058 nan 8.190 nan 0.000 0.494 20 S N 4.114 119.816 115.700 0.004 0.000 2.592 20 S HA 0.208 4.678 4.470 -0.000 0.000 0.271 20 S C 1.254 175.857 174.600 0.006 0.000 1.326 20 S CA -0.283 57.919 58.200 0.003 0.000 1.024 20 S CB 1.515 64.715 63.200 -0.000 0.000 0.921 20 S HN 0.893 nan 8.310 nan 0.000 0.527 21 V N 0.991 120.908 119.914 0.005 0.000 2.363 21 V HA -0.222 3.898 4.120 -0.000 0.000 0.254 21 V C 2.751 178.849 176.094 0.006 0.000 1.074 21 V CA 2.152 64.456 62.300 0.006 0.000 1.069 21 V CB -2.355 29.471 31.823 0.005 0.000 0.659 21 V HN 1.024 nan 8.190 nan 0.000 0.455 22 A N 1.109 123.931 122.820 0.003 0.000 1.858 22 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 22 A C 2.287 179.872 177.584 0.003 0.000 1.190 22 A CA 2.094 54.132 52.037 0.002 0.000 0.617 22 A CB -0.653 18.346 19.000 -0.002 0.000 0.827 22 A HN 0.727 nan 8.150 nan 0.000 0.443 23 Q N -0.374 119.428 119.800 0.003 0.000 2.224 23 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 23 Q C 1.945 177.955 176.000 0.017 0.000 0.970 23 Q CA 1.270 57.075 55.803 0.004 0.000 0.865 23 Q CB -0.421 28.317 28.738 0.000 0.000 0.922 23 Q HN 0.710 nan 8.270 nan 0.000 0.445 24 I N 1.601 122.185 120.570 0.023 0.000 2.226 24 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 24 I C 1.538 177.676 176.117 0.035 0.000 1.100 24 I CA 1.161 62.484 61.300 0.038 0.000 1.374 24 I CB -0.299 37.720 38.000 0.031 0.000 1.057 24 I HN 0.156 nan 8.210 nan 0.000 0.413 25 D N 1.147 121.560 120.400 0.021 0.000 2.117 25 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 25 D C 2.279 178.586 176.300 0.012 0.000 0.987 25 D CA 1.565 55.574 54.000 0.016 0.000 0.829 25 D CB -0.261 40.544 40.800 0.009 0.000 0.961 25 D HN 0.336 nan 8.370 nan 0.000 0.460 26 A N 0.784 123.606 122.820 0.004 0.000 1.892 26 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 26 A C 2.409 179.984 177.584 -0.015 0.000 1.188 26 A CA 1.241 53.273 52.037 -0.009 0.000 0.631 26 A CB -0.904 18.086 19.000 -0.017 0.000 0.822 26 A HN 0.235 nan 8.150 nan 0.000 0.447 27 L N -1.129 120.094 121.223 0.000 0.000 2.056 27 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 27 L C 2.837 179.738 176.870 0.051 0.000 1.078 27 L CA 1.357 56.198 54.840 0.001 0.000 0.749 27 L CB -0.507 41.612 42.059 0.099 0.000 0.901 27 L HN 0.406 nan 8.230 nan 0.000 0.433 28 S N -0.842 114.898 115.700 0.066 0.000 2.402 28 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 28 S C 1.980 176.602 174.600 0.037 0.000 1.030 28 S CA 1.459 59.697 58.200 0.063 0.000 1.003 28 S CB -0.111 63.116 63.200 0.044 0.000 0.813 28 S HN 0.419 nan 8.310 nan 0.000 0.477 29 Q N -0.377 119.432 119.800 0.015 0.000 2.163 29 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 29 Q C 2.162 178.157 176.000 -0.008 0.000 0.954 29 Q CA 0.744 56.549 55.803 0.003 0.000 0.851 29 Q CB -0.171 28.565 28.738 -0.004 0.000 0.928 29 Q HN 0.533 nan 8.270 nan 0.000 0.459 30 M N 0.210 119.794 119.600 -0.027 0.000 2.296 30 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 30 M C 1.670 177.951 176.300 -0.032 0.000 1.064 30 M CA 0.859 56.126 55.300 -0.055 0.000 1.109 30 M CB 0.022 32.546 32.600 -0.127 0.000 1.396 30 M HN 0.095 nan 8.290 nan 0.000 0.430 31 V N 0.993 120.919 119.914 0.019 0.000 2.307 31 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 31 V C 2.672 178.785 176.094 0.032 0.000 1.045 31 V CA 1.785 64.123 62.300 0.064 0.000 1.024 31 V CB -1.273 30.620 31.823 0.117 0.000 0.651 31 V HN 0.625 nan 8.190 nan 0.000 0.449 32 A N -0.532 122.302 122.820 0.023 0.000 2.131 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 32 A C 1.913 179.502 177.584 0.008 0.000 1.158 32 A CA 1.652 53.698 52.037 0.014 0.000 0.665 32 A CB -0.334 18.673 19.000 0.012 0.000 0.795 32 A HN 0.692 nan 8.150 nan 0.000 0.460 33 E N -0.794 119.407 120.200 0.001 0.000 2.501 33 E HA 0.329 4.679 4.350 -0.000 0.000 0.201 33 E C 1.793 178.391 176.600 -0.003 0.000 1.016 33 E CA 0.301 56.700 56.400 -0.001 0.000 0.920 33 E CB 0.022 29.719 29.700 -0.004 0.000 1.023 33 E HN 0.538 nan 8.360 nan 0.000 0.474 34 A N 2.533 125.349 122.820 -0.006 0.000 1.942 34 A HA -0.395 3.925 4.320 -0.000 0.000 0.227 34 A C 1.867 179.447 177.584 -0.008 0.000 1.445 34 A CA 2.509 54.538 52.037 -0.014 0.000 0.704 34 A CB -1.053 17.946 19.000 -0.003 0.000 0.841 34 A HN 0.352 nan 8.150 nan 0.000 0.495 35 N N -1.022 117.680 118.700 0.004 0.000 2.223 35 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 35 N C 1.764 177.285 175.510 0.019 0.000 1.016 35 N CA 1.342 54.399 53.050 0.012 0.000 0.863 35 N CB -0.141 38.355 38.487 0.014 0.000 0.983 35 N HN 0.594 nan 8.380 nan 0.000 0.429 36 K N 0.846 121.256 120.400 0.016 0.000 2.062 36 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 36 K C 2.080 178.699 176.600 0.031 0.000 1.051 36 K CA 0.524 56.825 56.287 0.023 0.000 0.941 36 K CB -0.077 32.434 32.500 0.018 0.000 0.719 36 K HN 0.133 nan 8.250 nan 0.000 0.440 37 R N 1.519 122.032 120.500 0.022 0.000 2.083 37 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 37 R C 2.179 178.510 176.300 0.051 0.000 1.137 37 R CA 1.295 57.413 56.100 0.030 0.000 0.951 37 R CB -0.262 30.035 30.300 -0.006 0.000 0.851 37 R HN 0.117 nan 8.270 nan 0.000 0.434 38 L N 0.444 121.689 121.223 0.037 0.000 2.093 38 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 38 L C 2.080 179.002 176.870 0.085 0.000 1.085 38 L CA 1.025 55.909 54.840 0.074 0.000 0.755 38 L CB -0.478 41.615 42.059 0.057 0.000 0.904 38 L HN 0.219 nan 8.230 nan 0.000 0.435 39 D N 0.436 120.872 120.400 0.061 0.000 2.149 39 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 39 D C 2.227 178.568 176.300 0.068 0.000 0.990 39 D CA 1.553 55.588 54.000 0.058 0.000 0.839 39 D CB 0.079 40.905 40.800 0.043 0.000 0.948 39 D HN 0.327 nan 8.370 nan 0.000 0.460 40 A N 0.635 123.500 122.820 0.076 0.000 1.883 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 40 A C 2.582 180.230 177.584 0.107 0.000 1.186 40 A CA 1.373 53.465 52.037 0.091 0.000 0.624 40 A CB -0.781 18.278 19.000 0.098 0.000 0.822 40 A HN 0.160 nan 8.150 nan 0.000 0.444 41 V N 0.680 120.670 119.914 0.127 0.000 2.358 41 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 41 V C 2.443 178.600 176.094 0.105 0.000 1.047 41 V CA 2.286 64.672 62.300 0.143 0.000 1.035 41 V CB -1.010 30.953 31.823 0.234 0.000 0.658 41 V HN 0.778 nan 8.190 nan 0.000 0.452 42 N N 0.394 119.152 118.700 0.097 0.000 2.142 42 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 42 N C 1.972 177.515 175.510 0.055 0.000 1.023 42 N CA 1.554 54.646 53.050 0.071 0.000 0.852 42 N CB -0.167 38.359 38.487 0.066 0.000 0.998 42 N HN 0.351 nan 8.380 nan 0.000 0.424 43 R N -0.221 120.313 120.500 0.058 0.000 2.075 43 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 43 R C 2.186 178.516 176.300 0.051 0.000 1.126 43 R CA 1.258 57.387 56.100 0.049 0.000 0.963 43 R CB -0.281 30.048 30.300 0.048 0.000 0.858 43 R HN 0.343 nan 8.270 nan 0.000 0.435 44 I N -0.025 120.585 120.570 0.067 0.000 2.202 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 44 I C 2.063 178.210 176.117 0.050 0.000 1.091 44 I CA 1.346 62.692 61.300 0.076 0.000 1.368 44 I CB -0.403 37.667 38.000 0.116 0.000 1.058 44 I HN 0.165 nan 8.210 nan 0.000 0.410 45 T N 0.920 115.497 114.554 0.039 0.000 2.708 45 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 45 T C 1.932 176.641 174.700 0.015 0.000 1.037 45 T CA 1.484 63.593 62.100 0.016 0.000 1.146 45 T CB -0.355 68.519 68.868 0.010 0.000 0.865 45 T HN 0.466 nan 8.240 nan 0.000 0.435 46 A N 1.091 123.925 122.820 0.023 0.000 2.225 46 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 46 A C 1.624 179.218 177.584 0.017 0.000 1.164 46 A CA 1.142 53.190 52.037 0.019 0.000 0.710 46 A CB -0.491 18.523 19.000 0.022 0.000 0.780 46 A HN 0.592 nan 8.150 nan 0.000 0.473 47 N N -1.823 116.889 118.700 0.020 0.000 2.194 47 N HA 0.353 5.093 4.740 -0.000 0.000 0.231 47 N C 1.272 176.793 175.510 0.018 0.000 1.247 47 N CA 0.447 53.508 53.050 0.018 0.000 0.884 47 N CB 0.500 38.999 38.487 0.021 0.000 1.146 47 N HN 0.294 nan 8.380 nan 0.000 0.516 48 A N 0.631 123.461 122.820 0.016 0.000 1.892 48 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 48 A C 2.168 179.759 177.584 0.013 0.000 1.188 48 A CA 2.238 54.284 52.037 0.015 0.000 0.631 48 A CB -0.681 18.318 19.000 -0.002 0.000 0.822 48 A HN 0.385 nan 8.150 nan 0.000 0.447 49 S N -1.548 114.158 115.700 0.009 0.000 2.461 49 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 49 S C 1.739 176.346 174.600 0.011 0.000 1.005 49 S CA 1.381 59.587 58.200 0.010 0.000 0.942 49 S CB -0.711 62.494 63.200 0.009 0.000 0.776 49 S HN 0.502 nan 8.310 nan 0.000 0.514 50 T N 2.710 117.270 114.554 0.009 0.000 2.701 50 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 50 T C 1.939 176.641 174.700 0.003 0.000 1.040 50 T CA 1.381 63.485 62.100 0.006 0.000 1.147 50 T CB -0.563 68.308 68.868 0.005 0.000 0.865 50 T HN 0.250 nan 8.240 nan 0.000 0.426 51 V N 1.339 121.257 119.914 0.008 0.000 2.252 51 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 51 V C 2.643 178.738 176.094 0.002 0.000 1.056 51 V CA 1.669 63.973 62.300 0.006 0.000 1.022 51 V CB -0.796 31.045 31.823 0.031 0.000 0.641 51 V HN 0.304 nan 8.190 nan 0.000 0.445 52 V N 0.768 120.689 119.914 0.012 0.000 2.237 52 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 52 V C 2.757 178.847 176.094 -0.007 0.000 1.046 52 V CA 2.486 64.791 62.300 0.008 0.000 1.007 52 V CB -0.995 30.839 31.823 0.019 0.000 0.638 52 V HN 0.775 nan 8.190 nan 0.000 0.445 53 S N 0.792 116.494 115.700 0.004 0.000 2.359 53 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 53 S C 1.835 176.429 174.600 -0.011 0.000 1.035 53 S CA 1.840 60.045 58.200 0.010 0.000 1.018 53 S CB -0.749 62.465 63.200 0.022 0.000 0.876 53 S HN 0.602 nan 8.310 nan 0.000 0.448 54 N N 2.872 121.562 118.700 -0.017 0.000 2.058 54 N HA 0.026 4.766 4.740 -0.000 0.000 0.191 54 N C 2.111 177.583 175.510 -0.064 0.000 1.037 54 N CA 1.662 54.694 53.050 -0.029 0.000 0.848 54 N CB -1.208 37.264 38.487 -0.024 0.000 1.021 54 N HN 0.624 nan 8.380 nan 0.000 0.422 55 A N 1.176 123.953 122.820 -0.073 0.000 1.883 55 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 55 A C 2.407 179.869 177.584 -0.202 0.000 1.186 55 A CA 2.246 54.217 52.037 -0.110 0.000 0.624 55 A CB -1.035 17.914 19.000 -0.086 0.000 0.822 55 A HN 0.338 nan 8.150 nan 0.000 0.444 56 A N -0.314 122.377 122.820 -0.215 0.000 1.873 56 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 56 A C 2.267 179.503 177.584 -0.580 0.000 1.193 56 A CA 2.114 53.884 52.037 -0.444 0.000 0.629 56 A CB -0.592 18.304 19.000 -0.173 0.000 0.826 56 A HN 0.589 nan 8.150 nan 0.000 0.447 57 R N -0.531 119.867 120.500 -0.170 0.000 2.080 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 57 R C 2.362 178.616 176.300 -0.077 0.000 1.137 57 R CA 1.687 57.770 56.100 -0.028 0.000 0.943 57 R CB -0.507 29.810 30.300 0.030 0.000 0.846 57 R HN 0.446 nan 8.270 nan 0.000 0.431 58 A N 1.058 123.817 122.820 -0.102 0.000 1.940 58 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 58 A C 2.050 179.567 177.584 -0.111 0.000 1.176 58 A CA 1.523 53.512 52.037 -0.080 0.000 0.631 58 A CB -0.654 18.302 19.000 -0.074 0.000 0.814 58 A HN 0.433 nan 8.150 nan 0.000 0.446 59 L N -1.328 119.752 121.223 -0.239 0.000 2.027 59 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 59 L C 2.123 178.909 176.870 -0.141 0.000 1.074 59 L CA 2.018 56.704 54.840 -0.256 0.000 0.745 59 L CB -0.842 40.968 42.059 -0.414 0.000 0.898 59 L HN 0.316 nan 8.230 nan 0.000 0.433 60 F N 0.342 120.292 119.950 -0.001 0.000 2.171 60 F HA -0.037 4.490 4.527 0.000 0.000 0.300 60 F C 2.582 178.383 175.800 0.001 0.000 1.090 60 F CA 0.848 58.850 58.000 0.002 0.000 1.293 60 F CB -1.703 37.302 39.000 0.008 0.000 1.013 60 F HN 0.218 nan 8.300 nan 0.000 0.486 61 A N -0.616 122.291 122.820 0.144 0.000 2.014 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 61 A C 2.143 179.760 177.584 0.054 0.000 1.163 61 A CA 1.487 53.576 52.037 0.087 0.000 0.652 61 A CB -0.691 18.342 19.000 0.054 0.000 0.808 61 A HN 0.411 nan 8.150 nan 0.000 0.449 62 E N -0.869 119.353 120.200 0.037 0.000 2.299 62 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 62 E C 0.434 177.053 176.600 0.032 0.000 0.998 62 E CA 0.401 56.812 56.400 0.018 0.000 0.851 62 E CB 0.114 29.809 29.700 -0.008 0.000 0.795 62 E HN 0.625 nan 8.360 nan 0.000 0.492 63 Q N -0.398 119.440 119.800 0.063 0.000 3.230 63 Q HA 0.155 4.495 4.340 -0.000 0.000 0.303 63 Q C -2.277 173.781 176.000 0.096 0.000 0.884 63 Q CA -1.446 54.398 55.803 0.069 0.000 0.859 63 Q CB 1.650 30.428 28.738 0.065 0.000 1.432 63 Q HN 0.128 nan 8.270 nan 0.000 0.403 64 P HA -0.233 nan 4.420 nan 0.000 0.222 64 P C 1.400 178.718 177.300 0.030 0.000 1.147 64 P CA 1.102 64.235 63.100 0.055 0.000 0.790 64 P CB 0.267 31.985 31.700 0.029 0.000 0.780 65 Q N 0.017 119.833 119.800 0.026 0.000 2.291 65 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 65 Q C 1.883 177.890 176.000 0.012 0.000 0.976 65 Q CA 1.343 57.150 55.803 0.006 0.000 0.875 65 Q CB -1.470 27.271 28.738 0.005 0.000 0.927 65 Q HN 0.312 nan 8.270 nan 0.000 0.450 66 L N 0.812 122.063 121.223 0.047 0.000 2.131 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 66 L C 2.306 179.170 176.870 -0.009 0.000 1.092 66 L CA 1.404 56.279 54.840 0.058 0.000 0.759 66 L CB -0.323 41.843 42.059 0.178 0.000 0.903 66 L HN 0.329 nan 8.230 nan 0.000 0.435 67 I N -4.387 116.157 120.570 -0.044 0.000 4.154 67 I HA 0.381 4.551 4.170 -0.000 0.000 0.334 67 I C 0.981 177.080 176.117 -0.030 0.000 1.371 67 I CA -0.565 60.681 61.300 -0.090 0.000 1.110 67 I CB 0.036 37.890 38.000 -0.244 0.000 1.085 67 I HN -0.092 nan 8.210 nan 0.000 0.398 68 A N 2.817 125.600 122.820 -0.063 0.000 2.498 68 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 68 A C -2.285 175.118 177.584 -0.301 0.000 1.068 68 A CA -0.787 51.170 52.037 -0.133 0.000 0.766 68 A CB -0.725 18.214 19.000 -0.102 0.000 1.003 68 A HN 0.135 nan 8.150 nan 0.000 0.497 69 P HA 0.226 nan 4.420 nan 0.000 0.264 69 P C 1.134 178.085 177.300 -0.582 0.000 1.183 69 P CA 1.908 64.274 63.100 -1.223 0.000 0.763 69 P CB 0.629 31.793 31.700 -0.894 0.000 0.807 70 G N 1.613 110.158 108.800 -0.425 0.000 2.258 70 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.233 70 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.233 70 G C 0.637 175.524 174.900 -0.022 0.000 1.006 70 G CA -0.147 44.885 45.100 -0.114 0.000 0.620 70 G HN 0.891 nan 8.290 nan 0.000 0.511 71 G N -0.402 108.384 108.800 -0.024 0.000 2.539 71 G HA2 0.421 4.381 3.960 -0.000 0.000 0.258 71 G HA3 0.421 4.381 3.960 -0.000 0.000 0.258 71 G C 0.794 175.732 174.900 0.063 0.000 1.202 71 G CA 0.506 45.617 45.100 0.018 0.000 0.851 71 G HN 0.314 nan 8.290 nan 0.000 0.556 72 N N 0.393 119.117 118.700 0.041 0.000 2.364 72 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 72 N C 1.740 177.274 175.510 0.039 0.000 1.022 72 N CA 0.837 53.911 53.050 0.040 0.000 0.883 72 N CB 0.036 38.534 38.487 0.018 0.000 0.965 72 N HN 0.449 nan 8.380 nan 0.000 0.438 73 A N -0.369 122.467 122.820 0.027 0.000 2.500 73 A HA 0.093 4.413 4.320 -0.000 0.000 0.267 73 A C -0.169 177.389 177.584 -0.043 0.000 1.290 73 A CA -0.507 51.513 52.037 -0.028 0.000 0.928 73 A CB -0.214 18.729 19.000 -0.095 0.000 1.066 73 A HN 0.399 nan 8.150 nan 0.000 0.516 74 Y N 0.683 120.924 120.300 -0.097 0.000 2.335 74 Y HA 0.481 5.031 4.550 -0.000 0.000 0.323 74 Y C 0.202 176.064 175.900 -0.063 0.000 1.224 74 Y CA -0.483 57.562 58.100 -0.092 0.000 1.241 74 Y CB 0.825 39.242 38.460 -0.070 0.000 1.235 74 Y HN 1.041 nan 8.280 nan 0.000 0.492 75 A N 2.845 125.033 122.820 -1.054 0.000 2.435 75 A HA -0.112 4.208 4.320 -0.000 0.000 0.686 75 A C 0.866 178.250 177.584 -0.333 0.000 0.138 75 A CA 0.268 51.894 52.037 -0.685 0.000 0.024 75 A CB -1.901 16.857 19.000 -0.403 0.000 3.974 75 A HN 1.016 nan 8.150 nan 0.000 0.548 76 S N 1.066 116.613 115.700 -0.254 0.000 2.380 76 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 76 S C 1.618 176.160 174.600 -0.097 0.000 1.050 76 S CA 2.317 60.432 58.200 -0.143 0.000 1.100 76 S CB -0.452 62.684 63.200 -0.106 0.000 0.984 76 S HN 1.221 nan 8.310 nan 0.000 0.434 77 D N 0.544 120.891 120.400 -0.087 0.000 2.268 77 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 77 D C 2.178 178.455 176.300 -0.039 0.000 1.010 77 D CA 1.808 55.777 54.000 -0.052 0.000 0.862 77 D CB -0.018 40.751 40.800 -0.052 0.000 0.943 77 D HN 0.295 nan 8.370 nan 0.000 0.451 78 R N -1.181 119.284 120.500 -0.058 0.000 2.075 78 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 78 R C 2.336 178.625 176.300 -0.017 0.000 1.114 78 R CA 1.132 57.215 56.100 -0.028 0.000 0.972 78 R CB -0.431 29.852 30.300 -0.028 0.000 0.869 78 R HN 0.312 nan 8.270 nan 0.000 0.437 79 M N 1.294 120.860 119.600 -0.057 0.000 2.073 79 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 79 M C 2.178 178.489 176.300 0.018 0.000 1.070 79 M CA 2.070 57.345 55.300 -0.042 0.000 1.103 79 M CB -0.524 32.018 32.600 -0.096 0.000 1.321 79 M HN 0.136 nan 8.290 nan 0.000 0.405 80 A N -0.217 122.604 122.820 0.001 0.000 1.883 80 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 80 A C 2.429 180.036 177.584 0.038 0.000 1.186 80 A CA 2.604 54.652 52.037 0.020 0.000 0.624 80 A CB -1.641 17.361 19.000 0.003 0.000 0.822 80 A HN 0.733 nan 8.150 nan 0.000 0.444 81 A N -1.073 121.768 122.820 0.035 0.000 1.908 81 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 81 A C 2.461 180.093 177.584 0.080 0.000 1.181 81 A CA 1.951 54.021 52.037 0.054 0.000 0.627 81 A CB -1.470 17.560 19.000 0.051 0.000 0.818 81 A HN 0.955 nan 8.150 nan 0.000 0.445 82 C N -0.567 118.785 119.300 0.087 0.000 2.453 82 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 82 C C 2.599 177.661 174.990 0.120 0.000 1.262 82 C CA 1.067 60.154 59.018 0.115 0.000 1.718 82 C CB -1.579 26.255 27.740 0.155 0.000 2.031 82 C HN 0.582 nan 8.230 nan 0.000 0.480 83 L N 0.640 121.937 121.223 0.123 0.000 1.989 83 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 83 L C 3.093 180.007 176.870 0.073 0.000 1.071 83 L CA 2.069 56.969 54.840 0.100 0.000 0.749 83 L CB -0.935 41.180 42.059 0.093 0.000 0.890 83 L HN 0.391 nan 8.230 nan 0.000 0.431 84 R N 0.218 120.758 120.500 0.067 0.000 2.133 84 R HA -0.232 4.108 4.340 -0.000 0.000 0.247 84 R C 1.757 178.100 176.300 0.072 0.000 1.151 84 R CA 2.281 58.416 56.100 0.059 0.000 0.971 84 R CB -0.280 30.053 30.300 0.055 0.000 0.866 84 R HN 0.401 nan 8.270 nan 0.000 0.447 85 D N -0.258 120.200 120.400 0.097 0.000 2.123 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 85 D C 2.029 178.393 176.300 0.108 0.000 0.976 85 D CA 1.026 55.101 54.000 0.125 0.000 0.831 85 D CB -0.118 40.797 40.800 0.192 0.000 0.974 85 D HN 0.160 nan 8.370 nan 0.000 0.469 86 M N 0.430 120.083 119.600 0.087 0.000 2.082 86 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 86 M C 2.169 178.505 176.300 0.061 0.000 1.069 86 M CA 1.356 56.698 55.300 0.070 0.000 1.102 86 M CB -0.948 31.678 32.600 0.043 0.000 1.336 86 M HN 0.148 nan 8.290 nan 0.000 0.404 87 E N 0.564 120.791 120.200 0.045 0.000 2.077 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 87 E C 2.047 178.643 176.600 -0.006 0.000 0.989 87 E CA 0.944 57.354 56.400 0.017 0.000 0.800 87 E CB 0.005 29.712 29.700 0.012 0.000 0.746 87 E HN 0.465 nan 8.360 nan 0.000 0.452 88 I N 0.845 121.434 120.570 0.032 0.000 2.127 88 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 88 I C 2.413 178.590 176.117 0.100 0.000 1.075 88 I CA 1.105 62.444 61.300 0.065 0.000 1.334 88 I CB -0.252 37.827 38.000 0.132 0.000 1.040 88 I HN 0.178 nan 8.210 nan 0.000 0.405 89 I N 0.099 120.726 120.570 0.094 0.000 2.151 89 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 89 I C 2.533 178.645 176.117 -0.008 0.000 1.080 89 I CA 1.429 62.773 61.300 0.073 0.000 1.339 89 I CB -0.401 37.649 38.000 0.084 0.000 1.039 89 I HN 0.248 nan 8.210 nan 0.000 0.409 90 L N 0.908 122.125 121.223 -0.010 0.000 2.046 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 90 L C 2.661 179.415 176.870 -0.193 0.000 1.077 90 L CA 1.748 56.552 54.840 -0.059 0.000 0.747 90 L CB -0.602 41.474 42.059 0.030 0.000 0.896 90 L HN 0.094 nan 8.230 nan 0.000 0.432 91 R N -1.787 118.554 120.500 -0.266 0.000 2.094 91 R HA -0.253 4.087 4.340 -0.000 0.000 0.239 91 R C 2.317 178.069 176.300 -0.913 0.000 1.137 91 R CA 2.353 58.109 56.100 -0.574 0.000 0.943 91 R CB -0.618 29.313 30.300 -0.615 0.000 0.850 91 R HN 0.411 nan 8.270 nan 0.000 0.433 92 Y N -0.188 119.782 120.300 -0.550 0.000 2.293 92 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 92 Y C 2.287 177.987 175.900 -0.334 0.000 1.137 92 Y CA 1.128 58.963 58.100 -0.441 0.000 1.202 92 Y CB -0.238 38.099 38.460 -0.206 0.000 0.990 92 Y HN -0.082 nan 8.280 nan 0.000 0.537 93 V N -0.194 119.589 119.914 -0.218 0.000 2.287 93 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 93 V C 2.537 178.480 176.094 -0.251 0.000 1.053 93 V CA 2.478 64.585 62.300 -0.321 0.000 1.027 93 V CB -1.250 30.177 31.823 -0.660 0.000 0.646 93 V HN 0.648 nan 8.190 nan 0.000 0.447 94 T N -2.214 112.201 114.554 -0.233 0.000 2.777 94 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 94 T C 1.867 176.578 174.700 0.019 0.000 1.040 94 T CA 1.588 63.630 62.100 -0.097 0.000 1.141 94 T CB -0.567 68.249 68.868 -0.087 0.000 0.868 94 T HN 0.372 nan 8.240 nan 0.000 0.444 95 Y N 2.649 122.873 120.300 -0.127 0.000 2.062 95 Y HA -0.067 4.483 4.550 -0.000 0.000 0.276 95 Y C 3.243 179.113 175.900 -0.050 0.000 1.189 95 Y CA 0.353 58.394 58.100 -0.099 0.000 1.130 95 Y CB -1.749 36.641 38.460 -0.115 0.000 0.959 95 Y HN 0.389 nan 8.280 nan 0.000 0.499 96 A N 0.014 122.816 122.820 -0.030 0.000 1.873 96 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 96 A C 2.589 179.976 177.584 -0.328 0.000 1.193 96 A CA 2.607 54.424 52.037 -0.367 0.000 0.629 96 A CB -1.326 17.134 19.000 -0.901 0.000 0.826 96 A HN 0.264 nan 8.150 nan 0.000 0.447 97 V N -1.322 118.506 119.914 -0.144 0.000 2.255 97 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 97 V C 2.313 178.508 176.094 0.168 0.000 1.051 97 V CA 2.295 64.680 62.300 0.143 0.000 1.018 97 V CB -1.000 30.936 31.823 0.189 0.000 0.641 97 V HN 0.644 nan 8.190 nan 0.000 0.445 98 F N 1.311 121.280 119.950 0.032 0.000 2.171 98 F HA -0.146 4.381 4.527 0.000 0.000 0.300 98 F C 2.167 177.986 175.800 0.032 0.000 1.090 98 F CA 1.600 59.626 58.000 0.042 0.000 1.293 98 F CB -0.290 38.743 39.000 0.054 0.000 1.013 98 F HN 0.075 nan 8.300 nan 0.000 0.486 99 A N -0.231 122.737 122.820 0.247 0.000 2.072 99 A HA 0.303 4.623 4.320 -0.000 0.000 0.216 99 A C 1.823 179.418 177.584 0.019 0.000 1.156 99 A CA 0.757 52.871 52.037 0.128 0.000 0.701 99 A CB -1.297 17.802 19.000 0.164 0.000 0.816 99 A HN 0.987 nan 8.150 nan 0.000 0.458 100 G N -0.678 108.142 108.800 0.032 0.000 2.246 100 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.273 100 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.273 100 G C -0.298 174.651 174.900 0.081 0.000 1.055 100 G CA 0.679 45.811 45.100 0.053 0.000 0.851 100 G HN 0.796 nan 8.290 nan 0.000 0.500 101 D N -2.230 118.212 120.400 0.071 0.000 2.803 101 D HA 0.656 5.296 4.640 -0.000 0.000 0.218 101 D C 0.855 177.165 176.300 0.018 0.000 1.245 101 D CA 0.385 54.447 54.000 0.104 0.000 0.821 101 D CB 0.629 41.504 40.800 0.124 0.000 1.626 101 D HN 0.512 nan 8.370 nan 0.000 0.487 102 A N 1.690 124.580 122.820 0.117 0.000 2.168 102 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 102 A C 1.912 179.513 177.584 0.028 0.000 1.152 102 A CA 1.594 53.661 52.037 0.050 0.000 0.716 102 A CB -0.651 18.489 19.000 0.233 0.000 0.794 102 A HN 0.568 nan 8.150 nan 0.000 0.465 103 S N 0.894 116.640 115.700 0.077 0.000 2.353 103 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 103 S C 2.165 176.771 174.600 0.009 0.000 1.035 103 S CA 1.417 59.652 58.200 0.060 0.000 1.025 103 S CB -1.049 62.210 63.200 0.099 0.000 0.902 103 S HN 0.997 nan 8.310 nan 0.000 0.440 104 A N 2.112 124.949 122.820 0.028 0.000 1.915 104 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 104 A C 2.298 179.924 177.584 0.070 0.000 1.198 104 A CA 2.072 54.161 52.037 0.085 0.000 0.647 104 A CB -1.042 18.063 19.000 0.176 0.000 0.825 104 A HN 0.578 nan 8.150 nan 0.000 0.456 105 L N -0.786 120.455 121.223 0.031 0.000 2.044 105 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 105 L C 2.249 179.055 176.870 -0.106 0.000 1.075 105 L CA 2.296 57.111 54.840 -0.043 0.000 0.747 105 L CB -0.634 41.396 42.059 -0.048 0.000 0.903 105 L HN 0.341 nan 8.230 nan 0.000 0.435 106 E N 0.354 120.525 120.200 -0.049 0.000 2.023 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 106 E C 1.923 178.475 176.600 -0.081 0.000 1.003 106 E CA 1.771 58.145 56.400 -0.043 0.000 0.809 106 E CB -0.452 29.252 29.700 0.006 0.000 0.755 106 E HN 0.588 nan 8.360 nan 0.000 0.449 107 D N 0.030 120.383 120.400 -0.080 0.000 2.097 107 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 107 D C 1.879 178.096 176.300 -0.139 0.000 0.984 107 D CA 0.947 54.892 54.000 -0.092 0.000 0.826 107 D CB -0.207 40.543 40.800 -0.083 0.000 0.973 107 D HN 0.110 nan 8.370 nan 0.000 0.460 108 R N -0.803 119.577 120.500 -0.201 0.000 2.300 108 R HA 0.199 4.539 4.340 -0.000 0.000 0.199 108 R C 1.316 177.310 176.300 -0.510 0.000 0.920 108 R CA 0.041 55.973 56.100 -0.279 0.000 1.046 108 R CB 0.423 30.625 30.300 -0.164 0.000 0.984 108 R HN 0.228 nan 8.270 nan 0.000 0.493 109 C N -1.013 117.978 119.300 -0.515 0.000 2.958 109 C HA 0.257 4.717 4.460 -0.000 0.000 0.402 109 C C 2.021 176.847 174.990 -0.273 0.000 1.718 109 C CA -0.207 58.494 59.018 -0.528 0.000 2.267 109 C CB -0.293 26.988 27.740 -0.765 0.000 2.382 109 C HN 0.308 nan 8.230 nan 0.000 0.598 110 L N 1.897 122.998 121.223 -0.202 0.000 2.179 110 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 110 L C 0.632 177.439 176.870 -0.105 0.000 1.096 110 L CA 0.821 55.590 54.840 -0.119 0.000 0.779 110 L CB -0.828 41.191 42.059 -0.066 0.000 0.922 110 L HN 0.487 nan 8.230 nan 0.000 0.443 111 N N 0.947 119.583 118.700 -0.107 0.000 2.438 111 N HA 0.164 4.904 4.740 -0.000 0.000 0.267 111 N C 0.929 176.386 175.510 -0.089 0.000 1.222 111 N CA 1.059 54.061 53.050 -0.080 0.000 0.930 111 N CB 0.755 39.200 38.487 -0.071 0.000 1.083 111 N HN 0.318 nan 8.380 nan 0.000 0.476 112 G N 2.601 111.357 108.800 -0.074 0.000 2.179 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 112 G C 0.683 175.513 174.900 -0.116 0.000 0.977 112 G CA 0.427 45.481 45.100 -0.078 0.000 0.641 112 G HN 0.586 nan 8.290 nan 0.000 0.533 113 L N 1.050 122.183 121.223 -0.149 0.000 2.027 113 L HA 0.240 4.580 4.340 -0.000 0.000 0.206 113 L C 2.743 179.463 176.870 -0.251 0.000 1.074 113 L CA 2.852 57.533 54.840 -0.264 0.000 0.745 113 L CB -0.724 41.179 42.059 -0.260 0.000 0.898 113 L HN 0.437 nan 8.230 nan 0.000 0.433 114 R N -0.164 120.280 120.500 -0.093 0.000 2.112 114 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 114 R C 2.024 178.328 176.300 0.006 0.000 1.137 114 R CA 2.135 58.237 56.100 0.004 0.000 0.944 114 R CB -0.396 29.918 30.300 0.023 0.000 0.857 114 R HN 0.598 nan 8.270 nan 0.000 0.435 115 E N -0.154 120.031 120.200 -0.025 0.000 2.110 115 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 115 E C 1.876 178.463 176.600 -0.021 0.000 0.988 115 E CA 1.740 58.132 56.400 -0.013 0.000 0.804 115 E CB -0.768 28.922 29.700 -0.017 0.000 0.745 115 E HN 0.387 nan 8.360 nan 0.000 0.458 116 T N 1.271 115.776 114.554 -0.082 0.000 2.652 116 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 116 T C 1.705 176.408 174.700 0.004 0.000 1.039 116 T CA 1.599 63.646 62.100 -0.089 0.000 1.153 116 T CB -0.499 68.247 68.868 -0.203 0.000 0.863 116 T HN 0.121 nan 8.240 nan 0.000 0.428 117 Y N 1.427 121.732 120.300 0.008 0.000 2.165 117 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 117 Y C 3.084 178.992 175.900 0.014 0.000 1.155 117 Y CA 0.280 58.389 58.100 0.014 0.000 1.164 117 Y CB -1.245 37.225 38.460 0.017 0.000 0.978 117 Y HN 0.156 nan 8.280 nan 0.000 0.513 118 S N -0.488 115.306 115.700 0.156 0.000 2.359 118 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 118 S C 2.348 176.989 174.600 0.070 0.000 1.035 118 S CA 1.183 59.439 58.200 0.094 0.000 1.018 118 S CB -0.573 62.665 63.200 0.063 0.000 0.876 118 S HN 0.488 nan 8.310 nan 0.000 0.448 119 A N 0.685 123.540 122.820 0.058 0.000 1.933 119 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 119 A C 2.081 179.697 177.584 0.053 0.000 1.175 119 A CA 1.276 53.340 52.037 0.044 0.000 0.628 119 A CB -0.559 18.458 19.000 0.028 0.000 0.814 119 A HN 0.552 nan 8.150 nan 0.000 0.444 120 L N -1.866 119.405 121.223 0.079 0.000 2.270 120 L HA 0.183 4.523 4.340 -0.000 0.000 0.210 120 L C 1.717 178.628 176.870 0.068 0.000 1.104 120 L CA 0.693 55.580 54.840 0.079 0.000 0.804 120 L CB -0.113 42.017 42.059 0.118 0.000 0.937 120 L HN 0.588 nan 8.230 nan 0.000 0.450 121 G N 0.112 108.956 108.800 0.072 0.000 2.132 121 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.228 121 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.228 121 G C 0.223 175.144 174.900 0.035 0.000 1.000 121 G CA 0.133 45.263 45.100 0.050 0.000 0.693 121 G HN 0.223 nan 8.290 nan 0.000 0.515 122 T N 2.849 117.429 114.554 0.043 0.000 2.869 122 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 122 T C -1.902 172.743 174.700 -0.091 0.000 0.987 122 T CA -0.463 61.601 62.100 -0.059 0.000 1.109 122 T CB 1.803 70.569 68.868 -0.170 0.000 0.932 122 T HN 0.194 nan 8.240 nan 0.000 0.518 123 P HA 0.204 nan 4.420 nan 0.000 0.273 123 P C 1.137 178.363 177.300 -0.124 0.000 1.428 123 P CA -0.261 62.795 63.100 -0.073 0.000 0.995 123 P CB 0.538 32.214 31.700 -0.040 0.000 1.286 124 G N 3.976 112.728 108.800 -0.079 0.000 2.476 124 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 124 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 124 G C 1.650 176.536 174.900 -0.024 0.000 1.164 124 G CA 1.235 46.309 45.100 -0.044 0.000 0.768 124 G HN 0.529 nan 8.290 nan 0.000 0.560 125 S N 0.472 116.169 115.700 -0.006 0.000 2.387 125 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 125 S C 2.407 176.998 174.600 -0.015 0.000 1.035 125 S CA 2.012 60.212 58.200 0.000 0.000 1.014 125 S CB -0.514 62.688 63.200 0.004 0.000 0.836 125 S HN 0.258 nan 8.310 nan 0.000 0.466 126 S N 1.276 116.954 115.700 -0.036 0.000 2.368 126 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 126 S C 1.972 176.540 174.600 -0.053 0.000 1.029 126 S CA 1.159 59.335 58.200 -0.039 0.000 0.988 126 S CB -0.616 62.563 63.200 -0.034 0.000 0.838 126 S HN 0.459 nan 8.310 nan 0.000 0.462 127 V N 2.286 122.148 119.914 -0.087 0.000 2.332 127 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 127 V C 2.666 178.761 176.094 0.001 0.000 1.055 127 V CA 1.769 64.029 62.300 -0.066 0.000 1.038 127 V CB -1.305 30.452 31.823 -0.110 0.000 0.651 127 V HN 0.543 nan 8.190 nan 0.000 0.450 128 A N -0.186 122.643 122.820 0.015 0.000 1.908 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 128 A C 2.408 180.002 177.584 0.017 0.000 1.181 128 A CA 2.216 54.274 52.037 0.036 0.000 0.627 128 A CB -0.747 18.274 19.000 0.036 0.000 0.818 128 A HN 0.349 nan 8.150 nan 0.000 0.445 129 V N -0.022 119.887 119.914 -0.007 0.000 2.295 129 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 129 V C 2.843 178.913 176.094 -0.040 0.000 1.049 129 V CA 1.987 64.273 62.300 -0.024 0.000 1.024 129 V CB -1.591 30.212 31.823 -0.032 0.000 0.648 129 V HN 0.625 nan 8.190 nan 0.000 0.447 130 G N -0.061 108.709 108.800 -0.050 0.000 2.491 130 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 130 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 130 G C 1.688 176.579 174.900 -0.014 0.000 1.180 130 G CA 1.405 46.468 45.100 -0.063 0.000 0.774 130 G HN 0.377 nan 8.290 nan 0.000 0.562 131 V N 1.646 121.582 119.914 0.037 0.000 2.287 131 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 131 V C 3.187 179.319 176.094 0.064 0.000 1.053 131 V CA 2.144 64.512 62.300 0.114 0.000 1.027 131 V CB -1.211 30.706 31.823 0.157 0.000 0.646 131 V HN 0.468 nan 8.190 nan 0.000 0.447 132 G N -0.327 108.482 108.800 0.014 0.000 2.469 132 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 132 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 132 G C 1.665 176.500 174.900 -0.109 0.000 1.150 132 G CA 1.113 46.186 45.100 -0.045 0.000 0.763 132 G HN 0.497 nan 8.290 nan 0.000 0.561 133 K N -0.499 119.847 120.400 -0.090 0.000 2.057 133 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 133 K C 2.640 179.154 176.600 -0.144 0.000 1.050 133 K CA 1.060 57.283 56.287 -0.107 0.000 0.935 133 K CB -0.217 32.228 32.500 -0.092 0.000 0.715 133 K HN 0.269 nan 8.250 nan 0.000 0.439 134 M N 0.948 120.470 119.600 -0.130 0.000 2.159 134 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 134 M C 2.316 178.345 176.300 -0.451 0.000 1.063 134 M CA 1.439 56.655 55.300 -0.140 0.000 1.110 134 M CB -0.119 32.509 32.600 0.048 0.000 1.374 134 M HN 0.048 nan 8.290 nan 0.000 0.411 135 K N 0.645 120.603 120.400 -0.737 0.000 2.063 135 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 135 K C 1.614 177.852 176.600 -0.602 0.000 1.048 135 K CA 1.704 57.242 56.287 -1.248 0.000 0.928 135 K CB -0.078 31.975 32.500 -0.745 0.000 0.713 135 K HN 0.431 nan 8.250 nan 0.000 0.442 136 E N -0.420 119.580 120.200 -0.333 0.000 2.072 136 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 136 E C 1.909 178.414 176.600 -0.158 0.000 0.985 136 E CA 0.941 57.224 56.400 -0.195 0.000 0.801 136 E CB -0.036 29.584 29.700 -0.132 0.000 0.750 136 E HN 0.408 nan 8.360 nan 0.000 0.452 137 A N 1.295 124.022 122.820 -0.156 0.000 1.897 137 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 137 A C 2.332 179.869 177.584 -0.078 0.000 1.181 137 A CA 1.470 53.450 52.037 -0.095 0.000 0.620 137 A CB -0.522 18.434 19.000 -0.074 0.000 0.821 137 A HN 0.292 nan 8.150 nan 0.000 0.443 138 A N 0.055 122.804 122.820 -0.118 0.000 1.845 138 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 138 A C 2.181 179.752 177.584 -0.021 0.000 1.195 138 A CA 1.570 53.588 52.037 -0.032 0.000 0.616 138 A CB -0.775 18.228 19.000 0.005 0.000 0.832 138 A HN 0.458 nan 8.150 nan 0.000 0.443 139 L N -0.780 120.395 121.223 -0.079 0.000 2.042 139 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 139 L C 3.123 179.979 176.870 -0.023 0.000 1.076 139 L CA 1.209 56.027 54.840 -0.036 0.000 0.749 139 L CB -0.617 41.403 42.059 -0.066 0.000 0.893 139 L HN 0.479 nan 8.230 nan 0.000 0.432 140 A N 0.015 122.812 122.820 -0.039 0.000 1.940 140 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 140 A C 2.185 179.763 177.584 -0.009 0.000 1.176 140 A CA 1.634 53.656 52.037 -0.025 0.000 0.631 140 A CB -0.621 18.360 19.000 -0.032 0.000 0.814 140 A HN 0.393 nan 8.150 nan 0.000 0.446 141 I N -0.366 120.201 120.570 -0.004 0.000 2.353 141 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 141 I C 2.509 178.639 176.117 0.022 0.000 1.119 141 I CA 1.227 62.533 61.300 0.011 0.000 1.417 141 I CB -0.040 37.970 38.000 0.017 0.000 1.078 141 I HN 0.332 nan 8.210 nan 0.000 0.421 142 V N 0.059 119.991 119.914 0.031 0.000 2.453 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 142 V C 1.867 177.977 176.094 0.027 0.000 1.048 142 V CA 1.866 64.189 62.300 0.039 0.000 1.049 142 V CB -0.668 31.190 31.823 0.059 0.000 0.672 142 V HN 0.403 nan 8.190 nan 0.000 0.457 143 N N 1.043 119.753 118.700 0.017 0.000 2.512 143 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 143 N C 0.455 175.970 175.510 0.008 0.000 1.073 143 N CA 0.988 54.044 53.050 0.011 0.000 0.911 143 N CB -0.588 37.901 38.487 0.004 0.000 0.964 143 N HN 0.749 nan 8.380 nan 0.000 0.447 144 D N 1.528 121.933 120.400 0.009 0.000 2.382 144 D HA 0.041 4.681 4.640 -0.000 0.000 0.259 144 D C -1.516 174.789 176.300 0.008 0.000 1.224 144 D CA -1.475 52.529 54.000 0.007 0.000 0.894 144 D CB 1.134 41.938 40.800 0.006 0.000 1.127 144 D HN 0.033 nan 8.370 nan 0.000 0.487 145 P HA 0.043 nan 4.420 nan 0.000 0.226 145 P C -0.158 177.146 177.300 0.007 0.000 1.153 145 P CA 0.308 63.412 63.100 0.007 0.000 0.777 145 P CB 0.006 31.709 31.700 0.005 0.000 0.794 146 A N 0.365 123.189 122.820 0.007 0.000 2.531 146 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 146 A C 1.566 179.155 177.584 0.009 0.000 1.062 146 A CA 0.568 52.609 52.037 0.007 0.000 0.760 146 A CB -1.193 17.811 19.000 0.007 0.000 0.995 146 A HN 0.360 nan 8.150 nan 0.000 0.501 147 G N 0.428 109.233 108.800 0.009 0.000 2.258 147 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.274 147 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.274 147 G C -0.026 174.881 174.900 0.012 0.000 1.021 147 G CA 0.931 46.037 45.100 0.010 0.000 0.798 147 G HN 1.273 nan 8.290 nan 0.000 0.507 148 I N -0.977 119.600 120.570 0.012 0.000 3.006 148 I HA 0.407 4.577 4.170 -0.000 0.000 0.306 148 I C 0.232 176.356 176.117 0.012 0.000 1.250 148 I CA -0.879 60.429 61.300 0.014 0.000 0.996 148 I CB 1.836 39.846 38.000 0.016 0.000 1.261 148 I HN -0.008 nan 8.210 nan 0.000 0.442 149 T N 6.233 120.795 114.554 0.012 0.000 2.817 149 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 149 T C -2.336 172.369 174.700 0.010 0.000 0.958 149 T CA -0.397 61.709 62.100 0.010 0.000 1.157 149 T CB -0.042 68.833 68.868 0.010 0.000 0.898 149 T HN 0.281 nan 8.240 nan 0.000 0.536 150 P HA 0.472 nan 4.420 nan 0.000 0.268 150 P C 0.173 177.478 177.300 0.007 0.000 1.204 150 P CA -0.012 63.092 63.100 0.007 0.000 0.768 150 P CB 0.624 32.327 31.700 0.006 0.000 0.842 151 G N 0.854 109.658 108.800 0.007 0.000 2.495 151 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 151 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 151 G C -1.999 172.905 174.900 0.006 0.000 1.397 151 G CA -0.627 44.477 45.100 0.007 0.000 0.790 151 G HN 0.487 nan 8.290 nan 0.000 0.486 152 D N -1.116 119.287 120.400 0.005 0.000 2.313 152 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 152 D C 0.609 176.913 176.300 0.006 0.000 1.142 152 D CA -0.341 53.662 54.000 0.004 0.000 0.847 152 D CB 0.797 41.598 40.800 0.002 0.000 1.082 152 D HN 0.328 nan 8.370 nan 0.000 0.480 153 C N 2.974 122.279 119.300 0.008 0.000 2.881 153 C HA 0.120 4.580 4.460 -0.000 0.000 0.290 153 C C 2.257 177.253 174.990 0.009 0.000 1.362 153 C CA 0.173 59.198 59.018 0.011 0.000 1.757 153 C CB -1.588 26.162 27.740 0.017 0.000 2.265 153 C HN 0.802 nan 8.230 nan 0.000 0.600 154 S N 2.273 117.975 115.700 0.003 0.000 2.356 154 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 154 S C 2.083 176.681 174.600 -0.003 0.000 1.032 154 S CA 1.593 59.793 58.200 -0.000 0.000 1.005 154 S CB -0.494 62.704 63.200 -0.003 0.000 0.867 154 S HN 0.603 nan 8.310 nan 0.000 0.449 155 A N 1.744 124.561 122.820 -0.006 0.000 1.940 155 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 155 A C 2.281 179.858 177.584 -0.012 0.000 1.176 155 A CA 1.704 53.733 52.037 -0.012 0.000 0.631 155 A CB -0.959 18.033 19.000 -0.013 0.000 0.814 155 A HN 0.553 nan 8.150 nan 0.000 0.446 156 L N -0.272 120.952 121.223 0.001 0.000 2.017 156 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 156 L C 2.711 179.593 176.870 0.020 0.000 1.073 156 L CA 2.188 57.037 54.840 0.015 0.000 0.745 156 L CB -0.842 41.234 42.059 0.028 0.000 0.894 156 L HN 0.341 nan 8.230 nan 0.000 0.432 157 A N -1.812 121.020 122.820 0.020 0.000 1.978 157 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 157 A C 2.529 180.120 177.584 0.012 0.000 1.170 157 A CA 1.978 54.031 52.037 0.027 0.000 0.636 157 A CB -0.966 18.044 19.000 0.017 0.000 0.810 157 A HN 0.540 nan 8.150 nan 0.000 0.448 158 S N -1.029 114.663 115.700 -0.012 0.000 2.357 158 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 158 S C 2.022 176.574 174.600 -0.080 0.000 1.031 158 S CA 1.352 59.532 58.200 -0.034 0.000 0.982 158 S CB -0.315 62.864 63.200 -0.035 0.000 0.853 158 S HN 0.681 nan 8.310 nan 0.000 0.458 159 E N 0.385 120.521 120.200 -0.107 0.000 2.058 159 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 159 E C 1.979 178.374 176.600 -0.342 0.000 0.997 159 E CA 1.639 57.890 56.400 -0.250 0.000 0.801 159 E CB -0.255 29.355 29.700 -0.150 0.000 0.746 159 E HN 0.613 nan 8.360 nan 0.000 0.450 160 I N 0.886 121.428 120.570 -0.046 0.000 2.142 160 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 160 I C 2.678 178.932 176.117 0.229 0.000 1.078 160 I CA 1.008 62.400 61.300 0.154 0.000 1.343 160 I CB -0.501 37.638 38.000 0.233 0.000 1.046 160 I HN 0.167 nan 8.210 nan 0.000 0.405 161 A N 1.275 124.185 122.820 0.149 0.000 1.903 161 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 161 A C 2.453 180.102 177.584 0.108 0.000 1.191 161 A CA 2.332 54.455 52.037 0.143 0.000 0.638 161 A CB -1.677 17.347 19.000 0.040 0.000 0.823 161 A HN 0.501 nan 8.150 nan 0.000 0.451 162 G N -1.518 107.250 108.800 -0.054 0.000 2.476 162 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 162 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 162 G C 1.435 176.318 174.900 -0.027 0.000 1.164 162 G CA 1.413 46.440 45.100 -0.121 0.000 0.768 162 G HN 0.554 nan 8.290 nan 0.000 0.560 163 Y N -0.115 120.223 120.300 0.064 0.000 2.200 163 Y HA 0.096 4.646 4.550 -0.000 0.000 0.290 163 Y C 2.575 178.460 175.900 -0.024 0.000 1.137 163 Y CA 0.380 58.471 58.100 -0.015 0.000 1.163 163 Y CB -0.963 37.443 38.460 -0.090 0.000 0.988 163 Y HN 0.173 nan 8.280 nan 0.000 0.518 164 F N 0.603 120.647 119.950 0.158 0.000 2.095 164 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 164 F C 2.155 177.995 175.800 0.067 0.000 1.104 164 F CA 1.729 59.786 58.000 0.094 0.000 1.232 164 F CB -0.587 38.450 39.000 0.061 0.000 0.987 164 F HN 0.029 nan 8.300 nan 0.000 0.475 165 D N 0.067 120.618 120.400 0.251 0.000 2.116 165 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 165 D C 2.363 178.730 176.300 0.111 0.000 0.998 165 D CA 1.443 55.527 54.000 0.140 0.000 0.836 165 D CB -0.461 40.390 40.800 0.086 0.000 0.951 165 D HN 0.356 nan 8.370 nan 0.000 0.449 166 R N 1.028 121.593 120.500 0.108 0.000 2.148 166 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 166 R C 2.118 178.465 176.300 0.080 0.000 1.088 166 R CA 1.195 57.347 56.100 0.086 0.000 0.985 166 R CB -0.487 29.864 30.300 0.086 0.000 0.880 166 R HN 0.057 nan 8.270 nan 0.000 0.451 167 A N 1.962 124.837 122.820 0.090 0.000 1.908 167 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 167 A C 2.544 180.185 177.584 0.094 0.000 1.181 167 A CA 1.893 53.977 52.037 0.077 0.000 0.627 167 A CB -0.686 18.357 19.000 0.072 0.000 0.818 167 A HN 0.538 nan 8.150 nan 0.000 0.445 168 A N -0.329 122.558 122.820 0.111 0.000 1.898 168 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 168 A C 2.501 180.130 177.584 0.076 0.000 1.181 168 A CA 1.911 54.006 52.037 0.096 0.000 0.620 168 A CB -1.012 18.043 19.000 0.091 0.000 0.819 168 A HN 1.094 nan 8.150 nan 0.000 0.442 169 A N -0.133 122.728 122.820 0.068 0.000 1.978 169 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 169 A C 2.400 180.016 177.584 0.052 0.000 1.170 169 A CA 1.993 54.063 52.037 0.054 0.000 0.636 169 A CB -0.824 18.204 19.000 0.048 0.000 0.810 169 A HN 1.045 nan 8.150 nan 0.000 0.448 170 A N -0.367 122.485 122.820 0.053 0.000 2.014 170 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 170 A C 1.859 179.474 177.584 0.052 0.000 1.163 170 A CA 1.627 53.687 52.037 0.039 0.000 0.652 170 A CB -0.620 18.395 19.000 0.024 0.000 0.808 170 A HN 1.139 nan 8.150 nan 0.000 0.449 171 V N -1.998 117.969 119.914 0.089 0.000 3.483 171 V HA 0.283 4.403 4.120 -0.000 0.000 0.301 171 V C 0.628 176.805 176.094 0.138 0.000 1.389 171 V CA 0.439 62.829 62.300 0.150 0.000 1.101 171 V CB -1.066 30.915 31.823 0.262 0.000 0.971 171 V HN 0.523 nan 8.190 nan 0.000 0.434 172 S N 0.000 115.753 115.700 0.089 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.242 58.200 0.070 0.000 1.107 172 S CB 0.000 63.232 63.200 0.053 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517