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 1cpc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVS QADARGEYLS GSQIDALSAL VADGNKRMDV VNRITGNSST DATA SEQUENCE IVANAARSLF AEQPQLIAPG GNXXAYTSRR MAACLRDMEI ILRYVTYAIF DATA SEQUENCE AGDASVLDDR CLNGLKETYL ALGTPGSSVA VGVQKMKDAA LAIAGDTNGI DATA SEQUENCE TRGDCASLMA EVASYFDKAA SAVA 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 L N 1.392 122.632 121.223 0.029 0.000 2.323 2 L HA 0.710 5.049 4.340 -0.001 0.000 0.265 2 L C -0.811 176.091 176.870 0.053 0.000 1.012 2 L CA -0.802 54.061 54.840 0.039 0.000 0.820 2 L CB 2.044 44.121 42.059 0.030 0.000 1.334 2 L HN 0.893 nan 8.230 nan 0.000 0.427 3 D N 0.621 121.067 120.400 0.077 0.000 2.549 3 D HA 0.377 5.017 4.640 -0.001 0.000 0.270 3 D C 0.729 177.054 176.300 0.042 0.000 1.181 3 D CA -0.292 53.766 54.000 0.096 0.000 1.070 3 D CB 1.128 42.030 40.800 0.170 0.000 1.154 3 D HN 0.478 nan 8.370 nan 0.000 0.602 4 A N -0.854 121.943 122.820 -0.038 0.000 1.972 4 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 4 A C 1.987 179.357 177.584 -0.356 0.000 1.169 4 A CA 0.965 52.861 52.037 -0.236 0.000 0.635 4 A CB -1.019 17.733 19.000 -0.414 0.000 0.810 4 A HN 0.494 nan 8.150 nan 0.000 0.446 5 F N 0.096 120.047 119.950 0.001 0.000 2.098 5 F HA -0.000 4.526 4.527 -0.002 0.000 0.294 5 F C 2.828 178.628 175.800 0.000 0.000 1.107 5 F CA 1.036 59.035 58.000 -0.001 0.000 1.234 5 F CB -0.736 38.259 39.000 -0.008 0.000 1.002 5 F HN 0.224 nan 8.300 nan 0.000 0.472 6 A N -0.052 122.874 122.820 0.176 0.000 1.940 6 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 6 A C 2.100 179.712 177.584 0.046 0.000 1.176 6 A CA 2.002 54.097 52.037 0.097 0.000 0.631 6 A CB -0.718 18.332 19.000 0.082 0.000 0.814 6 A HN 0.268 nan 8.150 nan 0.000 0.446 7 K N -0.170 120.245 120.400 0.025 0.000 2.097 7 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 7 K C 1.591 178.189 176.600 -0.003 0.000 1.049 7 K CA 1.845 58.134 56.287 0.004 0.000 0.933 7 K CB -0.546 31.945 32.500 -0.015 0.000 0.717 7 K HN 0.201 nan 8.250 nan 0.000 0.442 8 V N -0.294 119.614 119.914 -0.009 0.000 2.379 8 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 8 V C 2.200 178.300 176.094 0.010 0.000 1.044 8 V CA 1.379 63.674 62.300 -0.007 0.000 1.036 8 V CB -0.096 31.715 31.823 -0.019 0.000 0.664 8 V HN 0.124 nan 8.190 nan 0.000 0.453 9 V N 0.980 120.908 119.914 0.024 0.000 2.343 9 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 9 V C 2.744 178.840 176.094 0.003 0.000 1.051 9 V CA 2.382 64.692 62.300 0.017 0.000 1.036 9 V CB -0.639 31.203 31.823 0.032 0.000 0.654 9 V HN 0.770 nan 8.190 nan 0.000 0.451 10 S N -0.351 115.353 115.700 0.007 0.000 2.423 10 S HA -0.241 4.229 4.470 -0.001 0.000 0.231 10 S C 1.833 176.431 174.600 -0.003 0.000 1.014 10 S CA 1.361 59.561 58.200 0.001 0.000 0.965 10 S CB -0.386 62.817 63.200 0.005 0.000 0.785 10 S HN 0.716 nan 8.310 nan 0.000 0.495 11 Q N 0.947 120.747 119.800 -0.001 0.000 2.172 11 Q HA 0.191 4.530 4.340 -0.001 0.000 0.200 11 Q C 2.558 178.557 176.000 -0.002 0.000 0.964 11 Q CA 1.134 56.937 55.803 -0.001 0.000 0.855 11 Q CB -0.449 28.288 28.738 -0.001 0.000 0.918 11 Q HN 0.764 nan 8.270 nan 0.000 0.444 12 A N 1.426 124.245 122.820 -0.002 0.000 1.873 12 A HA -0.235 4.084 4.320 -0.001 0.000 0.215 12 A C 1.730 179.302 177.584 -0.020 0.000 1.186 12 A CA 1.780 53.814 52.037 -0.005 0.000 0.616 12 A CB -0.584 18.415 19.000 -0.002 0.000 0.823 12 A HN 0.350 nan 8.150 nan 0.000 0.442 13 D N -0.103 120.281 120.400 -0.028 0.000 2.144 13 D HA -0.047 4.592 4.640 -0.001 0.000 0.199 13 D C 1.927 178.212 176.300 -0.024 0.000 0.984 13 D CA 1.534 55.512 54.000 -0.038 0.000 0.834 13 D CB -0.188 40.591 40.800 -0.036 0.000 0.955 13 D HN 0.336 nan 8.370 nan 0.000 0.465 14 A N -0.131 122.680 122.820 -0.015 0.000 2.070 14 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 14 A C 2.105 179.686 177.584 -0.006 0.000 1.159 14 A CA 1.007 53.038 52.037 -0.009 0.000 0.656 14 A CB -0.305 18.692 19.000 -0.005 0.000 0.800 14 A HN 0.226 nan 8.150 nan 0.000 0.453 15 R N -1.840 118.657 120.500 -0.005 0.000 2.334 15 R HA 0.237 4.576 4.340 -0.001 0.000 0.216 15 R C 1.194 177.495 176.300 0.003 0.000 0.905 15 R CA 0.493 56.594 56.100 0.002 0.000 1.064 15 R CB 0.138 30.442 30.300 0.008 0.000 1.046 15 R HN 0.615 nan 8.270 nan 0.000 0.508 16 G N 1.740 110.534 108.800 -0.009 0.000 2.153 16 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 16 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 16 G C -0.243 174.656 174.900 -0.002 0.000 0.994 16 G CA 0.230 45.323 45.100 -0.013 0.000 0.698 16 G HN 0.385 nan 8.290 nan 0.000 0.521 17 E N -0.927 119.275 120.200 0.003 0.000 2.212 17 E HA 0.566 4.916 4.350 -0.001 0.000 0.270 17 E C -0.296 176.315 176.600 0.018 0.000 0.956 17 E CA -1.058 55.378 56.400 0.060 0.000 0.825 17 E CB 0.961 30.703 29.700 0.069 0.000 1.167 17 E HN 0.253 nan 8.360 nan 0.000 0.400 18 Y N 0.740 121.045 120.300 0.009 0.000 2.457 18 Y HA 0.036 4.586 4.550 -0.000 0.000 0.341 18 Y C 0.469 176.377 175.900 0.012 0.000 1.240 18 Y CA -0.252 57.855 58.100 0.011 0.000 1.437 18 Y CB 0.176 38.642 38.460 0.010 0.000 1.328 18 Y HN 0.332 nan 8.280 nan 0.000 0.588 19 L N 2.151 123.473 121.223 0.166 0.000 2.456 19 L HA 0.085 4.425 4.340 -0.001 0.000 0.272 19 L C 0.514 177.449 176.870 0.109 0.000 1.189 19 L CA 0.257 55.161 54.840 0.106 0.000 0.846 19 L CB 0.325 42.436 42.059 0.087 0.000 1.111 19 L HN 0.782 nan 8.230 nan 0.000 0.475 20 S N 1.105 116.847 115.700 0.070 0.000 2.617 20 S HA 0.344 4.813 4.470 -0.001 0.000 0.269 20 S C 1.343 175.967 174.600 0.040 0.000 1.292 20 S CA -0.313 57.916 58.200 0.048 0.000 1.010 20 S CB 1.203 64.423 63.200 0.034 0.000 0.944 20 S HN 0.802 nan 8.310 nan 0.000 0.536 21 G N 1.167 109.984 108.800 0.029 0.000 2.503 21 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.221 21 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.221 21 G C 1.544 176.457 174.900 0.022 0.000 1.131 21 G CA 1.031 46.145 45.100 0.023 0.000 0.756 21 G HN 0.713 nan 8.290 nan 0.000 0.572 22 S N -0.145 115.566 115.700 0.019 0.000 2.356 22 S HA -0.132 4.338 4.470 -0.001 0.000 0.223 22 S C 2.476 177.085 174.600 0.016 0.000 1.032 22 S CA 1.679 59.888 58.200 0.015 0.000 1.005 22 S CB -0.220 62.987 63.200 0.011 0.000 0.867 22 S HN 0.590 nan 8.310 nan 0.000 0.449 23 Q N -0.029 119.783 119.800 0.021 0.000 2.119 23 Q HA -0.046 4.294 4.340 -0.001 0.000 0.201 23 Q C 2.058 178.076 176.000 0.030 0.000 0.972 23 Q CA 1.058 56.873 55.803 0.019 0.000 0.847 23 Q CB -0.174 28.581 28.738 0.027 0.000 0.903 23 Q HN 0.472 nan 8.270 nan 0.000 0.433 24 I N 1.270 121.865 120.570 0.042 0.000 2.252 24 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 24 I C 1.582 177.728 176.117 0.049 0.000 1.102 24 I CA 1.290 62.623 61.300 0.056 0.000 1.385 24 I CB -1.106 36.928 38.000 0.056 0.000 1.064 24 I HN 0.147 nan 8.210 nan 0.000 0.414 25 D N 1.255 121.675 120.400 0.033 0.000 2.117 25 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 25 D C 2.301 178.615 176.300 0.023 0.000 0.987 25 D CA 1.598 55.614 54.000 0.028 0.000 0.829 25 D CB -0.077 40.734 40.800 0.018 0.000 0.961 25 D HN 0.288 nan 8.370 nan 0.000 0.460 26 A N 0.477 123.304 122.820 0.012 0.000 1.940 26 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 26 A C 2.359 179.934 177.584 -0.014 0.000 1.176 26 A CA 0.941 52.975 52.037 -0.005 0.000 0.631 26 A CB -0.727 18.262 19.000 -0.019 0.000 0.814 26 A HN 0.231 nan 8.150 nan 0.000 0.446 27 L N -0.406 120.819 121.223 0.002 0.000 2.093 27 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 27 L C 2.827 179.776 176.870 0.133 0.000 1.085 27 L CA 1.294 56.149 54.840 0.025 0.000 0.755 27 L CB -0.445 41.692 42.059 0.130 0.000 0.904 27 L HN 0.343 nan 8.230 nan 0.000 0.435 28 S N 0.366 116.128 115.700 0.104 0.000 2.370 28 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 28 S C 2.229 176.868 174.600 0.065 0.000 1.033 28 S CA 1.327 59.580 58.200 0.087 0.000 1.011 28 S CB -0.416 62.817 63.200 0.055 0.000 0.852 28 S HN 0.516 nan 8.310 nan 0.000 0.457 29 A N 1.496 124.339 122.820 0.039 0.000 1.940 29 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 29 A C 2.040 179.640 177.584 0.026 0.000 1.176 29 A CA 1.148 53.199 52.037 0.024 0.000 0.631 29 A CB -0.647 18.358 19.000 0.008 0.000 0.814 29 A HN 0.355 nan 8.150 nan 0.000 0.446 30 L N -0.295 120.941 121.223 0.022 0.000 2.012 30 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 30 L C 2.641 179.564 176.870 0.089 0.000 1.073 30 L CA 1.551 56.406 54.840 0.024 0.000 0.748 30 L CB -1.079 40.946 42.059 -0.057 0.000 0.891 30 L HN 0.235 nan 8.230 nan 0.000 0.431 31 V N -0.360 119.640 119.914 0.144 0.000 2.407 31 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 31 V C 2.730 178.858 176.094 0.056 0.000 1.055 31 V CA 1.374 63.745 62.300 0.119 0.000 1.049 31 V CB -1.149 30.741 31.823 0.110 0.000 0.662 31 V HN 0.502 nan 8.190 nan 0.000 0.455 32 A N -0.136 122.712 122.820 0.047 0.000 1.940 32 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 32 A C 1.799 179.397 177.584 0.024 0.000 1.176 32 A CA 2.126 54.180 52.037 0.029 0.000 0.631 32 A CB -0.529 18.485 19.000 0.024 0.000 0.814 32 A HN 0.526 nan 8.150 nan 0.000 0.446 33 D N -0.576 119.840 120.400 0.026 0.000 2.328 33 D HA 0.173 4.812 4.640 -0.001 0.000 0.226 33 D C 1.810 178.123 176.300 0.021 0.000 1.066 33 D CA 0.713 54.726 54.000 0.022 0.000 0.861 33 D CB -0.346 40.466 40.800 0.020 0.000 0.912 33 D HN 0.392 nan 8.370 nan 0.000 0.521 34 G N 1.291 110.104 108.800 0.021 0.000 2.553 34 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.218 34 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.218 34 G C 1.524 176.425 174.900 0.001 0.000 1.195 34 G CA 0.841 45.944 45.100 0.006 0.000 0.779 34 G HN 0.340 nan 8.290 nan 0.000 0.577 35 N N 0.341 119.047 118.700 0.009 0.000 2.166 35 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 35 N C 2.172 177.696 175.510 0.024 0.000 1.019 35 N CA 1.164 54.224 53.050 0.015 0.000 0.856 35 N CB -0.117 38.380 38.487 0.016 0.000 0.993 35 N HN 0.342 nan 8.380 nan 0.000 0.426 36 K N 0.814 121.229 120.400 0.024 0.000 2.097 36 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 36 K C 2.086 178.710 176.600 0.040 0.000 1.049 36 K CA 0.747 57.052 56.287 0.030 0.000 0.933 36 K CB -0.094 32.423 32.500 0.027 0.000 0.717 36 K HN 0.164 nan 8.250 nan 0.000 0.442 37 R N 0.578 121.099 120.500 0.036 0.000 2.096 37 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 37 R C 2.063 178.399 176.300 0.061 0.000 1.127 37 R CA 1.171 57.299 56.100 0.046 0.000 0.968 37 R CB 0.078 30.391 30.300 0.022 0.000 0.861 37 R HN 0.103 nan 8.270 nan 0.000 0.440 38 M N 0.687 120.316 119.600 0.047 0.000 2.288 38 M HA -0.080 4.399 4.480 -0.001 0.000 0.266 38 M C 1.328 177.678 176.300 0.084 0.000 1.072 38 M CA 1.185 56.532 55.300 0.078 0.000 1.132 38 M CB -0.637 32.002 32.600 0.065 0.000 1.386 38 M HN 0.094 nan 8.290 nan 0.000 0.432 39 D N 0.467 120.905 120.400 0.063 0.000 2.117 39 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 39 D C 2.220 178.562 176.300 0.070 0.000 0.987 39 D CA 1.133 55.168 54.000 0.059 0.000 0.829 39 D CB 0.003 40.830 40.800 0.046 0.000 0.961 39 D HN 0.156 nan 8.370 nan 0.000 0.460 40 V N 0.962 120.923 119.914 0.078 0.000 2.343 40 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 40 V C 2.713 178.875 176.094 0.113 0.000 1.051 40 V CA 1.054 63.411 62.300 0.096 0.000 1.036 40 V CB -0.508 31.379 31.823 0.108 0.000 0.654 40 V HN 0.047 nan 8.190 nan 0.000 0.451 41 V N 0.626 120.618 119.914 0.129 0.000 2.358 41 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 41 V C 2.350 178.511 176.094 0.112 0.000 1.047 41 V CA 2.375 64.763 62.300 0.147 0.000 1.035 41 V CB -1.001 30.960 31.823 0.231 0.000 0.658 41 V HN 0.640 nan 8.190 nan 0.000 0.452 42 N N 0.257 119.017 118.700 0.101 0.000 2.120 42 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 42 N C 1.985 177.532 175.510 0.060 0.000 1.024 42 N CA 1.670 54.765 53.050 0.075 0.000 0.852 42 N CB -0.154 38.374 38.487 0.067 0.000 1.003 42 N HN 0.365 nan 8.380 nan 0.000 0.424 43 R N -0.313 120.225 120.500 0.063 0.000 2.062 43 R HA 0.124 4.463 4.340 -0.001 0.000 0.229 43 R C 2.219 178.553 176.300 0.056 0.000 1.128 43 R CA 1.186 57.318 56.100 0.054 0.000 0.960 43 R CB -0.214 30.118 30.300 0.053 0.000 0.855 43 R HN 0.303 nan 8.270 nan 0.000 0.432 44 I N 0.015 120.629 120.570 0.074 0.000 2.315 44 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 44 I C 1.894 178.046 176.117 0.059 0.000 1.117 44 I CA 1.221 62.570 61.300 0.082 0.000 1.404 44 I CB -0.328 37.747 38.000 0.124 0.000 1.071 44 I HN 0.201 nan 8.210 nan 0.000 0.419 45 T N 0.474 115.060 114.554 0.052 0.000 2.788 45 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 45 T C 1.857 176.571 174.700 0.024 0.000 1.044 45 T CA 1.500 63.618 62.100 0.030 0.000 1.139 45 T CB -0.553 68.333 68.868 0.029 0.000 0.867 45 T HN 0.569 nan 8.240 nan 0.000 0.454 46 G N 0.976 109.794 108.800 0.029 0.000 2.534 46 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.217 46 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.217 46 G C 1.053 175.965 174.900 0.020 0.000 1.128 46 G CA 0.327 45.441 45.100 0.023 0.000 0.784 46 G HN 0.492 nan 8.290 nan 0.000 0.542 47 N N -0.391 118.324 118.700 0.024 0.000 2.291 47 N HA 0.112 4.851 4.740 -0.001 0.000 0.244 47 N C 1.870 177.393 175.510 0.020 0.000 1.216 47 N CA 0.417 53.480 53.050 0.020 0.000 0.879 47 N CB 0.955 39.455 38.487 0.021 0.000 1.167 47 N HN 0.223 nan 8.380 nan 0.000 0.515 48 S N -0.883 114.828 115.700 0.019 0.000 2.368 48 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 48 S C 1.904 176.512 174.600 0.014 0.000 1.030 48 S CA 1.162 59.373 58.200 0.018 0.000 0.999 48 S CB -0.348 62.855 63.200 0.004 0.000 0.844 48 S HN 0.125 nan 8.310 nan 0.000 0.459 49 S N 1.617 117.324 115.700 0.011 0.000 2.368 49 S HA -0.085 4.385 4.470 -0.001 0.000 0.225 49 S C 2.105 176.712 174.600 0.011 0.000 1.030 49 S CA 1.746 59.953 58.200 0.011 0.000 0.999 49 S CB -0.950 62.255 63.200 0.010 0.000 0.844 49 S HN 0.730 nan 8.310 nan 0.000 0.459 50 T N 2.397 116.957 114.554 0.010 0.000 2.777 50 T HA 0.092 4.442 4.350 -0.001 0.000 0.266 50 T C 1.760 176.461 174.700 0.002 0.000 1.040 50 T CA 0.888 62.992 62.100 0.007 0.000 1.141 50 T CB -0.362 68.510 68.868 0.006 0.000 0.868 50 T HN 0.280 nan 8.240 nan 0.000 0.444 51 I N 0.893 121.467 120.570 0.006 0.000 2.163 51 I HA -0.190 3.980 4.170 -0.001 0.000 0.243 51 I C 2.453 178.570 176.117 -0.000 0.000 1.085 51 I CA 1.040 62.342 61.300 0.003 0.000 1.347 51 I CB -0.485 37.529 38.000 0.023 0.000 1.044 51 I HN 0.093 nan 8.210 nan 0.000 0.408 52 V N 0.957 120.877 119.914 0.010 0.000 2.261 52 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 52 V C 2.712 178.802 176.094 -0.007 0.000 1.047 52 V CA 2.103 64.407 62.300 0.007 0.000 1.015 52 V CB -1.169 30.665 31.823 0.018 0.000 0.642 52 V HN 0.508 nan 8.190 nan 0.000 0.446 53 A N 0.555 123.377 122.820 0.003 0.000 1.883 53 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 53 A C 2.061 179.637 177.584 -0.013 0.000 1.186 53 A CA 2.227 54.269 52.037 0.009 0.000 0.624 53 A CB -0.745 18.265 19.000 0.017 0.000 0.822 53 A HN 0.599 nan 8.150 nan 0.000 0.444 54 N N 0.322 119.011 118.700 -0.019 0.000 2.188 54 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 54 N C 1.845 177.317 175.510 -0.063 0.000 1.018 54 N CA 1.434 54.465 53.050 -0.030 0.000 0.858 54 N CB -0.609 37.862 38.487 -0.026 0.000 0.989 54 N HN 0.477 nan 8.380 nan 0.000 0.426 55 A N 0.977 123.754 122.820 -0.071 0.000 1.902 55 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 55 A C 2.333 179.798 177.584 -0.199 0.000 1.181 55 A CA 1.946 53.918 52.037 -0.108 0.000 0.623 55 A CB -0.758 18.194 19.000 -0.081 0.000 0.818 55 A HN 0.313 nan 8.150 nan 0.000 0.443 56 A N -0.651 122.035 122.820 -0.222 0.000 1.929 56 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 56 A C 2.194 179.434 177.584 -0.572 0.000 1.176 56 A CA 1.553 53.287 52.037 -0.505 0.000 0.628 56 A CB -0.420 18.432 19.000 -0.247 0.000 0.816 56 A HN 0.525 nan 8.150 nan 0.000 0.444 57 R N -0.528 119.868 120.500 -0.173 0.000 2.096 57 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 57 R C 2.405 178.666 176.300 -0.064 0.000 1.127 57 R CA 1.707 57.791 56.100 -0.027 0.000 0.968 57 R CB -0.254 30.057 30.300 0.019 0.000 0.861 57 R HN 0.481 nan 8.270 nan 0.000 0.440 58 S N -0.315 115.315 115.700 -0.118 0.000 2.414 58 S HA -0.037 4.433 4.470 -0.001 0.000 0.227 58 S C 1.700 176.228 174.600 -0.119 0.000 1.022 58 S CA 0.498 58.645 58.200 -0.089 0.000 0.958 58 S CB -0.127 63.023 63.200 -0.083 0.000 0.797 58 S HN 0.328 nan 8.310 nan 0.000 0.493 59 L N 0.814 121.889 121.223 -0.247 0.000 2.027 59 L HA 0.141 4.480 4.340 -0.001 0.000 0.206 59 L C 1.625 178.413 176.870 -0.137 0.000 1.074 59 L CA 1.998 56.681 54.840 -0.262 0.000 0.745 59 L CB -0.914 40.862 42.059 -0.472 0.000 0.898 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 F N -0.207 119.743 119.950 0.001 0.000 2.407 60 F HA 0.122 4.648 4.527 -0.002 0.000 0.299 60 F C 2.442 178.244 175.800 0.003 0.000 1.097 60 F CA 0.475 58.477 58.000 0.004 0.000 1.422 60 F CB -1.520 37.485 39.000 0.010 0.000 1.067 60 F HN 0.198 nan 8.300 nan 0.000 0.539 61 A N -0.168 122.735 122.820 0.137 0.000 1.930 61 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 61 A C 2.146 179.761 177.584 0.052 0.000 1.176 61 A CA 1.203 53.289 52.037 0.082 0.000 0.632 61 A CB -0.520 18.507 19.000 0.045 0.000 0.819 61 A HN 0.349 nan 8.150 nan 0.000 0.445 62 E N -0.586 119.633 120.200 0.032 0.000 2.158 62 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 62 E C 0.355 176.975 176.600 0.034 0.000 0.982 62 E CA 0.600 57.012 56.400 0.019 0.000 0.823 62 E CB 0.071 29.769 29.700 -0.003 0.000 0.766 62 E HN 0.609 nan 8.360 nan 0.000 0.468 63 Q N 0.412 120.249 119.800 0.063 0.000 2.965 63 Q HA 0.126 4.465 4.340 -0.001 0.000 0.288 63 Q C -2.092 173.971 176.000 0.104 0.000 0.974 63 Q CA -1.397 54.449 55.803 0.072 0.000 0.849 63 Q CB 1.361 30.143 28.738 0.073 0.000 1.280 63 Q HN 0.102 nan 8.270 nan 0.000 0.441 64 P HA -0.201 nan 4.420 nan 0.000 0.230 64 P C 1.037 178.356 177.300 0.030 0.000 1.158 64 P CA 0.954 64.090 63.100 0.061 0.000 0.769 64 P CB 0.366 32.088 31.700 0.037 0.000 0.807 65 Q N 0.099 119.915 119.800 0.027 0.000 2.369 65 Q HA -0.056 4.283 4.340 -0.001 0.000 0.206 65 Q C 1.994 178.000 176.000 0.011 0.000 0.963 65 Q CA 0.985 56.792 55.803 0.006 0.000 0.894 65 Q CB -1.263 27.477 28.738 0.004 0.000 0.965 65 Q HN 0.319 nan 8.270 nan 0.000 0.475 66 L N 0.864 122.115 121.223 0.046 0.000 2.217 66 L HA -0.007 4.333 4.340 -0.001 0.000 0.211 66 L C 2.369 179.232 176.870 -0.011 0.000 1.107 66 L CA 0.856 55.725 54.840 0.048 0.000 0.783 66 L CB -0.337 41.809 42.059 0.144 0.000 0.919 66 L HN 0.253 nan 8.230 nan 0.000 0.442 67 I N -3.408 117.133 120.570 -0.049 0.000 3.854 67 I HA 0.312 4.481 4.170 -0.001 0.000 0.312 67 I C 1.325 177.434 176.117 -0.012 0.000 1.273 67 I CA -0.362 60.887 61.300 -0.085 0.000 1.298 67 I CB -0.222 37.635 38.000 -0.238 0.000 1.071 67 I HN -0.057 nan 8.210 nan 0.000 0.428 68 A N 2.532 125.316 122.820 -0.061 0.000 2.507 68 A HA 0.307 4.627 4.320 -0.001 0.000 0.235 68 A C -2.211 175.159 177.584 -0.357 0.000 1.070 68 A CA -0.732 51.216 52.037 -0.148 0.000 0.768 68 A CB -0.876 18.057 19.000 -0.111 0.000 1.011 68 A HN 0.139 nan 8.150 nan 0.000 0.502 69 P HA 0.181 nan 4.420 nan 0.000 0.261 69 P C 1.064 178.010 177.300 -0.591 0.000 1.173 69 P CA 2.165 64.478 63.100 -1.312 0.000 0.760 69 P CB 0.456 31.654 31.700 -0.838 0.000 0.783 70 G N 1.927 110.483 108.800 -0.406 0.000 2.217 70 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.246 70 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.246 70 G C 0.625 175.526 174.900 0.001 0.000 0.990 70 G CA -0.204 44.847 45.100 -0.082 0.000 0.627 70 G HN 0.884 nan 8.290 nan 0.000 0.522 71 G N -0.171 108.634 108.800 0.008 0.000 2.503 71 G HA2 0.460 4.420 3.960 -0.001 0.000 0.257 71 G HA3 0.460 4.420 3.960 -0.001 0.000 0.257 71 G C 0.273 175.226 174.900 0.088 0.000 1.214 71 G CA 0.359 45.485 45.100 0.043 0.000 0.839 71 G HN 0.484 nan 8.290 nan 0.000 0.559 76 Y N 2.253 122.487 120.300 -0.110 0.000 2.299 76 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 76 Y C 0.646 176.504 175.900 -0.069 0.000 1.164 76 Y CA 1.023 59.063 58.100 -0.101 0.000 1.234 76 Y CB 0.878 39.293 38.460 -0.075 0.000 1.219 76 Y HN 1.438 nan 8.280 nan 0.000 0.497 77 T N 0.995 114.922 114.554 -1.044 0.000 0.541 77 T HA -0.159 4.190 4.350 -0.001 0.000 0.774 77 T C 0.314 174.809 174.700 -0.342 0.000 0.992 77 T CA 0.007 61.677 62.100 -0.716 0.000 4.077 77 T CB -1.650 66.932 68.868 -0.477 0.000 2.303 77 T HN 0.747 nan 8.240 nan 0.000 0.398 78 S N 0.823 116.379 115.700 -0.239 0.000 2.383 78 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 78 S C 1.986 176.527 174.600 -0.098 0.000 1.026 78 S CA 1.257 59.373 58.200 -0.140 0.000 0.981 78 S CB -0.398 62.743 63.200 -0.098 0.000 0.818 78 S HN 0.789 nan 8.310 nan 0.000 0.472 79 R N 1.282 121.727 120.500 -0.092 0.000 2.096 79 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 79 R C 2.353 178.628 176.300 -0.042 0.000 1.127 79 R CA 1.134 57.202 56.100 -0.053 0.000 0.968 79 R CB -0.076 30.198 30.300 -0.044 0.000 0.861 79 R HN 0.312 nan 8.270 nan 0.000 0.440 80 R N -0.215 120.247 120.500 -0.064 0.000 2.062 80 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 80 R C 2.316 178.601 176.300 -0.024 0.000 1.128 80 R CA 1.478 57.556 56.100 -0.036 0.000 0.960 80 R CB -0.432 29.845 30.300 -0.039 0.000 0.855 80 R HN 0.195 nan 8.270 nan 0.000 0.432 81 M N 1.318 120.880 119.600 -0.064 0.000 2.073 81 M HA -0.156 4.323 4.480 -0.001 0.000 0.258 81 M C 2.183 178.493 176.300 0.017 0.000 1.070 81 M CA 1.956 57.230 55.300 -0.044 0.000 1.103 81 M CB -0.599 31.939 32.600 -0.104 0.000 1.321 81 M HN 0.148 nan 8.290 nan 0.000 0.405 82 A N -0.368 122.451 122.820 -0.000 0.000 1.908 82 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 82 A C 2.400 180.005 177.584 0.036 0.000 1.181 82 A CA 2.475 54.522 52.037 0.017 0.000 0.627 82 A CB -1.536 17.465 19.000 0.002 0.000 0.818 82 A HN 0.704 nan 8.150 nan 0.000 0.445 83 A N -1.167 121.674 122.820 0.034 0.000 1.902 83 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 83 A C 2.427 180.060 177.584 0.081 0.000 1.181 83 A CA 1.741 53.812 52.037 0.055 0.000 0.623 83 A CB -1.426 17.608 19.000 0.056 0.000 0.818 83 A HN 0.887 nan 8.150 nan 0.000 0.443 84 C N -0.519 118.833 119.300 0.087 0.000 2.429 84 C HA -0.002 4.457 4.460 -0.001 0.000 0.277 84 C C 2.603 177.664 174.990 0.118 0.000 1.262 84 C CA 1.165 60.252 59.018 0.115 0.000 1.733 84 C CB -1.536 26.297 27.740 0.154 0.000 2.010 84 C HN 0.571 nan 8.230 nan 0.000 0.483 85 L N 0.501 121.792 121.223 0.114 0.000 2.109 85 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 85 L C 3.002 179.913 176.870 0.069 0.000 1.086 85 L CA 1.547 56.444 54.840 0.095 0.000 0.760 85 L CB -0.888 41.226 42.059 0.091 0.000 0.910 85 L HN 0.371 nan 8.230 nan 0.000 0.437 86 R N 0.533 121.072 120.500 0.065 0.000 2.103 86 R HA -0.221 4.118 4.340 -0.001 0.000 0.242 86 R C 1.710 178.051 176.300 0.067 0.000 1.142 86 R CA 2.225 58.358 56.100 0.055 0.000 0.960 86 R CB -0.210 30.121 30.300 0.051 0.000 0.858 86 R HN 0.312 nan 8.270 nan 0.000 0.439 87 D N 0.088 120.543 120.400 0.092 0.000 2.117 87 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 87 D C 1.993 178.353 176.300 0.101 0.000 0.982 87 D CA 1.360 55.431 54.000 0.117 0.000 0.828 87 D CB -0.127 40.781 40.800 0.179 0.000 0.967 87 D HN 0.276 nan 8.370 nan 0.000 0.464 88 M N 0.115 119.766 119.600 0.085 0.000 2.086 88 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 88 M C 2.182 178.514 176.300 0.053 0.000 1.067 88 M CA 1.321 56.661 55.300 0.067 0.000 1.116 88 M CB -0.175 32.452 32.600 0.045 0.000 1.348 88 M HN -0.016 nan 8.290 nan 0.000 0.407 89 E N 0.914 121.137 120.200 0.040 0.000 2.110 89 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 89 E C 1.791 178.386 176.600 -0.009 0.000 0.988 89 E CA 1.209 57.616 56.400 0.012 0.000 0.804 89 E CB -0.073 29.630 29.700 0.006 0.000 0.745 89 E HN 0.496 nan 8.360 nan 0.000 0.458 90 I N 0.535 121.121 120.570 0.026 0.000 2.252 90 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 90 I C 2.264 178.433 176.117 0.086 0.000 1.102 90 I CA 0.936 62.268 61.300 0.053 0.000 1.385 90 I CB -0.135 37.932 38.000 0.113 0.000 1.064 90 I HN 0.210 nan 8.210 nan 0.000 0.414 91 I N -0.048 120.567 120.570 0.075 0.000 2.315 91 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 91 I C 2.446 178.561 176.117 -0.003 0.000 1.117 91 I CA 0.969 62.308 61.300 0.065 0.000 1.404 91 I CB -0.176 37.868 38.000 0.075 0.000 1.071 91 I HN 0.221 nan 8.210 nan 0.000 0.419 92 L N 1.086 122.305 121.223 -0.006 0.000 2.017 92 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 92 L C 2.651 179.419 176.870 -0.170 0.000 1.073 92 L CA 1.792 56.609 54.840 -0.037 0.000 0.745 92 L CB -0.613 41.467 42.059 0.036 0.000 0.894 92 L HN 0.092 nan 8.230 nan 0.000 0.432 93 R N -1.862 118.483 120.500 -0.258 0.000 2.083 93 R HA -0.242 4.097 4.340 -0.001 0.000 0.237 93 R C 2.257 178.012 176.300 -0.908 0.000 1.137 93 R CA 2.218 57.976 56.100 -0.570 0.000 0.951 93 R CB -0.562 29.355 30.300 -0.638 0.000 0.851 93 R HN 0.432 nan 8.270 nan 0.000 0.434 94 Y N -0.337 119.610 120.300 -0.589 0.000 2.439 94 Y HA -0.085 4.464 4.550 -0.003 0.000 0.292 94 Y C 2.167 177.887 175.900 -0.300 0.000 1.130 94 Y CA 0.790 58.607 58.100 -0.471 0.000 1.254 94 Y CB 0.075 38.401 38.460 -0.224 0.000 1.000 94 Y HN -0.091 nan 8.280 nan 0.000 0.554 95 V N -0.257 119.544 119.914 -0.188 0.000 2.407 95 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 95 V C 2.437 178.399 176.094 -0.219 0.000 1.055 95 V CA 2.423 64.543 62.300 -0.299 0.000 1.049 95 V CB -1.255 30.209 31.823 -0.598 0.000 0.662 95 V HN 0.614 nan 8.190 nan 0.000 0.455 96 T N -2.733 111.714 114.554 -0.178 0.000 2.951 96 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 96 T C 1.842 176.614 174.700 0.121 0.000 1.073 96 T CA 1.094 63.176 62.100 -0.030 0.000 1.134 96 T CB -0.451 68.403 68.868 -0.023 0.000 0.884 96 T HN 0.381 nan 8.240 nan 0.000 0.479 97 Y N 2.439 122.680 120.300 -0.098 0.000 2.128 97 Y HA 0.172 4.721 4.550 -0.002 0.000 0.284 97 Y C 3.140 179.019 175.900 -0.035 0.000 1.154 97 Y CA 0.107 58.166 58.100 -0.069 0.000 1.149 97 Y CB -1.584 36.822 38.460 -0.090 0.000 0.976 97 Y HN 0.373 nan 8.280 nan 0.000 0.505 98 A N 0.022 122.827 122.820 -0.025 0.000 1.933 98 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 98 A C 2.338 179.738 177.584 -0.306 0.000 1.175 98 A CA 1.616 53.441 52.037 -0.353 0.000 0.628 98 A CB -1.113 17.307 19.000 -0.966 0.000 0.814 98 A HN 0.439 nan 8.150 nan 0.000 0.444 99 I N -2.009 118.489 120.570 -0.119 0.000 2.252 99 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 99 I C 2.285 178.506 176.117 0.173 0.000 1.102 99 I CA 1.351 62.736 61.300 0.143 0.000 1.385 99 I CB -0.330 37.786 38.000 0.194 0.000 1.064 99 I HN 0.436 nan 8.210 nan 0.000 0.414 100 F N 1.657 121.633 119.950 0.044 0.000 2.126 100 F HA -0.252 4.275 4.527 0.000 0.000 0.299 100 F C 2.342 178.174 175.800 0.053 0.000 1.096 100 F CA 1.738 59.769 58.000 0.052 0.000 1.255 100 F CB -0.092 38.934 39.000 0.044 0.000 0.997 100 F HN 0.004 nan 8.300 nan 0.000 0.479 101 A N -0.531 122.408 122.820 0.198 0.000 2.095 101 A HA 0.348 4.667 4.320 -0.001 0.000 0.212 101 A C 1.751 179.370 177.584 0.059 0.000 1.162 101 A CA 0.701 52.809 52.037 0.119 0.000 0.753 101 A CB -1.124 17.972 19.000 0.159 0.000 0.840 101 A HN 0.971 nan 8.150 nan 0.000 0.468 102 G N -0.518 108.320 108.800 0.064 0.000 2.198 102 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.257 102 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.257 102 G C -0.299 174.655 174.900 0.089 0.000 1.042 102 G CA 0.661 45.818 45.100 0.095 0.000 0.791 102 G HN 0.810 nan 8.290 nan 0.000 0.502 103 D N -2.078 118.363 120.400 0.067 0.000 2.837 103 D HA 0.678 5.318 4.640 -0.001 0.000 0.220 103 D C 0.865 177.151 176.300 -0.024 0.000 1.236 103 D CA 0.349 54.390 54.000 0.068 0.000 0.838 103 D CB 0.760 41.582 40.800 0.036 0.000 1.647 103 D HN 0.498 nan 8.370 nan 0.000 0.486 104 A N 1.616 124.473 122.820 0.062 0.000 2.209 104 A HA 0.023 4.342 4.320 -0.001 0.000 0.212 104 A C 1.889 179.464 177.584 -0.015 0.000 1.158 104 A CA 1.065 53.092 52.037 -0.017 0.000 0.742 104 A CB -0.482 18.617 19.000 0.165 0.000 0.790 104 A HN 0.501 nan 8.150 nan 0.000 0.472 105 S N -0.396 115.308 115.700 0.006 0.000 2.390 105 S HA -0.267 4.203 4.470 -0.001 0.000 0.234 105 S C 1.885 176.485 174.600 -0.001 0.000 1.063 105 S CA 1.821 60.025 58.200 0.006 0.000 1.108 105 S CB -0.897 62.312 63.200 0.014 0.000 0.975 105 S HN 0.567 nan 8.310 nan 0.000 0.442 106 V N 1.542 121.466 119.914 0.016 0.000 2.427 106 V HA -0.067 4.052 4.120 -0.001 0.000 0.248 106 V C 2.050 178.162 176.094 0.030 0.000 1.051 106 V CA 1.641 63.981 62.300 0.065 0.000 1.048 106 V CB -0.374 31.543 31.823 0.156 0.000 0.666 106 V HN 0.443 nan 8.190 nan 0.000 0.456 107 L N 0.520 121.743 121.223 0.001 0.000 2.017 107 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 107 L C 2.157 178.961 176.870 -0.110 0.000 1.073 107 L CA 2.526 57.326 54.840 -0.066 0.000 0.745 107 L CB -1.088 40.926 42.059 -0.075 0.000 0.894 107 L HN 0.331 nan 8.230 nan 0.000 0.432 108 D N -0.307 120.055 120.400 -0.062 0.000 2.097 108 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 108 D C 1.807 178.055 176.300 -0.087 0.000 0.984 108 D CA 1.481 55.446 54.000 -0.059 0.000 0.826 108 D CB -0.184 40.600 40.800 -0.026 0.000 0.973 108 D HN 0.410 nan 8.370 nan 0.000 0.460 109 D N 0.184 120.540 120.400 -0.074 0.000 2.097 109 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 109 D C 2.077 178.307 176.300 -0.116 0.000 0.984 109 D CA 0.844 54.801 54.000 -0.070 0.000 0.826 109 D CB -0.101 40.676 40.800 -0.038 0.000 0.973 109 D HN 0.121 nan 8.370 nan 0.000 0.460 110 R N -1.037 119.355 120.500 -0.181 0.000 2.254 110 R HA 0.161 4.500 4.340 -0.001 0.000 0.195 110 R C 1.819 177.820 176.300 -0.498 0.000 0.957 110 R CA 0.191 56.122 56.100 -0.282 0.000 1.024 110 R CB 0.276 30.442 30.300 -0.223 0.000 0.952 110 R HN 0.212 nan 8.270 nan 0.000 0.484 111 C N -1.029 117.973 119.300 -0.498 0.000 2.503 111 C HA 0.291 4.751 4.460 -0.001 0.000 0.344 111 C C 1.928 176.761 174.990 -0.260 0.000 1.610 111 C CA -0.245 58.462 59.018 -0.520 0.000 2.351 111 C CB -0.429 26.913 27.740 -0.663 0.000 2.044 111 C HN 0.358 nan 8.230 nan 0.000 0.680 112 L N 1.597 122.707 121.223 -0.188 0.000 2.291 112 L HA 0.070 4.409 4.340 -0.001 0.000 0.214 112 L C 0.629 177.434 176.870 -0.109 0.000 1.120 112 L CA 0.586 55.356 54.840 -0.116 0.000 0.799 112 L CB -0.708 41.309 42.059 -0.070 0.000 0.925 112 L HN 0.464 nan 8.230 nan 0.000 0.446 113 N N 0.904 119.535 118.700 -0.115 0.000 2.431 113 N HA 0.081 4.820 4.740 -0.001 0.000 0.265 113 N C 0.972 176.426 175.510 -0.093 0.000 1.184 113 N CA 1.166 54.164 53.050 -0.086 0.000 0.943 113 N CB 1.053 39.496 38.487 -0.074 0.000 1.080 113 N HN 0.326 nan 8.380 nan 0.000 0.477 114 G N 3.171 111.922 108.800 -0.081 0.000 2.157 114 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 114 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 114 G C 1.039 175.860 174.900 -0.132 0.000 0.979 114 G CA 0.272 45.321 45.100 -0.086 0.000 0.650 114 G HN 0.554 nan 8.290 nan 0.000 0.529 115 L N 0.104 121.229 121.223 -0.164 0.000 1.976 115 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 115 L C 2.881 179.576 176.870 -0.293 0.000 1.071 115 L CA 2.589 57.251 54.840 -0.296 0.000 0.746 115 L CB -0.390 41.521 42.059 -0.246 0.000 0.890 115 L HN 0.425 nan 8.230 nan 0.000 0.432 116 K N -0.121 120.222 120.400 -0.096 0.000 2.113 116 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 116 K C 1.842 178.455 176.600 0.022 0.000 1.047 116 K CA 1.847 58.151 56.287 0.027 0.000 0.928 116 K CB 0.015 32.539 32.500 0.041 0.000 0.716 116 K HN 0.426 nan 8.250 nan 0.000 0.446 117 E N -0.417 119.769 120.200 -0.024 0.000 2.208 117 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 117 E C 1.864 178.455 176.600 -0.016 0.000 0.988 117 E CA 1.240 57.635 56.400 -0.009 0.000 0.828 117 E CB -0.342 29.346 29.700 -0.020 0.000 0.763 117 E HN 0.302 nan 8.360 nan 0.000 0.478 118 T N 1.043 115.544 114.554 -0.089 0.000 2.737 118 T HA -0.120 4.230 4.350 -0.001 0.000 0.265 118 T C 1.543 176.264 174.700 0.036 0.000 1.038 118 T CA 1.114 63.155 62.100 -0.098 0.000 1.144 118 T CB -0.322 68.398 68.868 -0.247 0.000 0.866 118 T HN 0.147 nan 8.240 nan 0.000 0.434 119 Y N 0.766 121.071 120.300 0.009 0.000 2.242 119 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 119 Y C 2.135 178.043 175.900 0.014 0.000 1.137 119 Y CA -0.330 57.779 58.100 0.014 0.000 1.181 119 Y CB -0.908 37.562 38.460 0.016 0.000 0.989 119 Y HN 0.099 nan 8.280 nan 0.000 0.527 120 L N -0.353 120.978 121.223 0.180 0.000 2.046 120 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 120 L C 2.480 179.395 176.870 0.075 0.000 1.077 120 L CA 1.928 56.827 54.840 0.100 0.000 0.747 120 L CB -1.457 40.643 42.059 0.068 0.000 0.896 120 L HN 0.166 nan 8.230 nan 0.000 0.432 121 A N -1.385 121.476 122.820 0.069 0.000 1.968 121 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 121 A C 2.266 179.886 177.584 0.061 0.000 1.169 121 A CA 1.226 53.294 52.037 0.050 0.000 0.638 121 A CB -0.524 18.496 19.000 0.033 0.000 0.812 121 A HN 0.401 nan 8.150 nan 0.000 0.446 122 L N -1.754 119.526 121.223 0.094 0.000 2.240 122 L HA 0.127 4.467 4.340 -0.001 0.000 0.211 122 L C 1.852 178.766 176.870 0.073 0.000 1.106 122 L CA 0.790 55.687 54.840 0.094 0.000 0.793 122 L CB -0.209 41.939 42.059 0.148 0.000 0.927 122 L HN 0.593 nan 8.230 nan 0.000 0.446 123 G N -0.282 108.560 108.800 0.071 0.000 2.157 123 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 123 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 123 G C 0.293 175.207 174.900 0.022 0.000 0.982 123 G CA 0.144 45.270 45.100 0.043 0.000 0.650 123 G HN 0.241 nan 8.290 nan 0.000 0.527 124 T N 3.597 118.163 114.554 0.020 0.000 2.779 124 T HA 0.483 4.832 4.350 -0.001 0.000 0.296 124 T C -1.989 172.632 174.700 -0.132 0.000 0.938 124 T CA -0.469 61.575 62.100 -0.094 0.000 1.119 124 T CB 1.663 70.393 68.868 -0.229 0.000 0.891 124 T HN 0.180 nan 8.240 nan 0.000 0.526 125 P HA 0.153 nan 4.420 nan 0.000 0.267 125 P C 1.191 178.413 177.300 -0.130 0.000 1.328 125 P CA -0.134 62.917 63.100 -0.081 0.000 0.990 125 P CB 0.247 31.921 31.700 -0.043 0.000 1.168 126 G N 3.499 112.248 108.800 -0.085 0.000 2.475 126 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 126 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 126 G C 1.480 176.368 174.900 -0.021 0.000 1.125 126 G CA 0.995 46.070 45.100 -0.041 0.000 0.755 126 G HN 0.538 nan 8.290 nan 0.000 0.565 127 S N -0.096 115.596 115.700 -0.014 0.000 2.461 127 S HA 0.053 4.523 4.470 -0.001 0.000 0.228 127 S C 2.325 176.917 174.600 -0.014 0.000 1.005 127 S CA 1.288 59.487 58.200 -0.002 0.000 0.942 127 S CB -0.017 63.184 63.200 0.002 0.000 0.776 127 S HN 0.204 nan 8.310 nan 0.000 0.514 128 S N 1.648 117.329 115.700 -0.031 0.000 2.387 128 S HA 0.038 4.507 4.470 -0.001 0.000 0.226 128 S C 1.913 176.486 174.600 -0.045 0.000 1.026 128 S CA 1.007 59.188 58.200 -0.032 0.000 0.972 128 S CB -0.496 62.690 63.200 -0.024 0.000 0.814 128 S HN 0.429 nan 8.310 nan 0.000 0.477 129 V N 2.280 122.149 119.914 -0.075 0.000 2.392 129 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 129 V C 2.636 178.731 176.094 0.001 0.000 1.059 129 V CA 1.804 64.067 62.300 -0.061 0.000 1.051 129 V CB -1.216 30.536 31.823 -0.119 0.000 0.658 129 V HN 0.550 nan 8.190 nan 0.000 0.455 130 A N -0.345 122.482 122.820 0.012 0.000 1.929 130 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 130 A C 2.370 179.964 177.584 0.016 0.000 1.176 130 A CA 1.704 53.761 52.037 0.034 0.000 0.628 130 A CB -0.564 18.458 19.000 0.037 0.000 0.816 130 A HN 0.337 nan 8.150 nan 0.000 0.444 131 V N 0.106 120.016 119.914 -0.006 0.000 2.343 131 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 131 V C 2.800 178.872 176.094 -0.037 0.000 1.051 131 V CA 1.933 64.220 62.300 -0.023 0.000 1.036 131 V CB -1.460 30.343 31.823 -0.033 0.000 0.654 131 V HN 0.602 nan 8.190 nan 0.000 0.451 132 G N -0.293 108.480 108.800 -0.045 0.000 2.422 132 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 132 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 132 G C 1.630 176.522 174.900 -0.014 0.000 1.146 132 G CA 1.230 46.293 45.100 -0.062 0.000 0.769 132 G HN 0.411 nan 8.290 nan 0.000 0.547 133 V N 0.271 120.205 119.914 0.033 0.000 2.453 133 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 133 V C 2.830 178.963 176.094 0.064 0.000 1.048 133 V CA 2.019 64.382 62.300 0.105 0.000 1.049 133 V CB -0.440 31.474 31.823 0.152 0.000 0.672 133 V HN 0.404 nan 8.190 nan 0.000 0.457 134 Q N -0.195 119.612 119.800 0.012 0.000 2.119 134 Q HA -0.193 4.146 4.340 -0.001 0.000 0.201 134 Q C 2.280 178.218 176.000 -0.102 0.000 0.972 134 Q CA 1.420 57.198 55.803 -0.042 0.000 0.847 134 Q CB -0.155 28.569 28.738 -0.025 0.000 0.903 134 Q HN 0.574 nan 8.270 nan 0.000 0.433 135 K N 0.023 120.373 120.400 -0.083 0.000 2.103 135 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 135 K C 2.001 178.526 176.600 -0.126 0.000 1.052 135 K CA 1.034 57.261 56.287 -0.100 0.000 0.945 135 K CB 0.043 32.490 32.500 -0.089 0.000 0.722 135 K HN 0.191 nan 8.250 nan 0.000 0.443 136 M N 0.819 120.355 119.600 -0.107 0.000 2.117 136 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 136 M C 2.323 178.377 176.300 -0.410 0.000 1.065 136 M CA 1.467 56.699 55.300 -0.114 0.000 1.114 136 M CB -0.256 32.381 32.600 0.062 0.000 1.361 136 M HN 0.084 nan 8.290 nan 0.000 0.408 137 K N 0.739 120.730 120.400 -0.683 0.000 2.020 137 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 137 K C 1.311 177.553 176.600 -0.597 0.000 1.050 137 K CA 2.103 57.675 56.287 -1.192 0.000 0.929 137 K CB -0.105 31.916 32.500 -0.797 0.000 0.714 137 K HN 0.231 nan 8.250 nan 0.000 0.443 138 D N 0.238 120.441 120.400 -0.328 0.000 2.144 138 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 138 D C 1.785 177.988 176.300 -0.162 0.000 0.984 138 D CA 1.341 55.223 54.000 -0.197 0.000 0.834 138 D CB -0.234 40.489 40.800 -0.129 0.000 0.955 138 D HN 0.399 nan 8.370 nan 0.000 0.465 139 A N 0.904 123.626 122.820 -0.163 0.000 1.930 139 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 139 A C 2.276 179.805 177.584 -0.092 0.000 1.175 139 A CA 1.937 53.912 52.037 -0.103 0.000 0.627 139 A CB -0.520 18.434 19.000 -0.078 0.000 0.815 139 A HN 0.235 nan 8.150 nan 0.000 0.443 140 A N -0.619 122.113 122.820 -0.147 0.000 1.968 140 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 140 A C 2.052 179.617 177.584 -0.033 0.000 1.169 140 A CA 1.076 53.083 52.037 -0.051 0.000 0.638 140 A CB -0.427 18.597 19.000 0.041 0.000 0.812 140 A HN 0.442 nan 8.150 nan 0.000 0.446 141 L N -1.001 120.162 121.223 -0.099 0.000 2.217 141 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 141 L C 2.904 179.760 176.870 -0.023 0.000 1.107 141 L CA 0.769 55.585 54.840 -0.041 0.000 0.783 141 L CB -0.285 41.733 42.059 -0.070 0.000 0.919 141 L HN 0.445 nan 8.230 nan 0.000 0.442 142 A N 0.027 122.824 122.820 -0.037 0.000 1.930 142 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 142 A C 2.152 179.732 177.584 -0.007 0.000 1.176 142 A CA 0.901 52.924 52.037 -0.023 0.000 0.632 142 A CB -0.344 18.637 19.000 -0.031 0.000 0.819 142 A HN 0.301 nan 8.150 nan 0.000 0.445 143 I N -0.284 120.285 120.570 -0.002 0.000 2.353 143 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 143 I C 2.867 178.998 176.117 0.024 0.000 1.119 143 I CA 0.985 62.292 61.300 0.012 0.000 1.417 143 I CB -0.226 37.784 38.000 0.018 0.000 1.078 143 I HN 0.345 nan 8.210 nan 0.000 0.421 144 A N 0.561 123.402 122.820 0.034 0.000 2.014 144 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 144 A C 2.251 179.856 177.584 0.035 0.000 1.163 144 A CA 1.620 53.685 52.037 0.047 0.000 0.652 144 A CB -0.969 18.072 19.000 0.069 0.000 0.808 144 A HN 0.459 nan 8.150 nan 0.000 0.449 145 G N -0.763 108.051 108.800 0.023 0.000 3.042 145 G HA2 0.156 4.115 3.960 -0.001 0.000 0.212 145 G HA3 0.156 4.115 3.960 -0.001 0.000 0.212 145 G C 0.076 174.983 174.900 0.012 0.000 1.166 145 G CA 0.451 45.560 45.100 0.016 0.000 0.767 145 G HN 0.462 nan 8.290 nan 0.000 0.546 146 D N 1.035 121.442 120.400 0.012 0.000 2.412 146 D HA 0.138 4.777 4.640 -0.001 0.000 0.257 146 D C 1.907 178.214 176.300 0.011 0.000 1.217 146 D CA 0.483 54.489 54.000 0.010 0.000 0.897 146 D CB 0.986 41.792 40.800 0.010 0.000 1.132 146 D HN 0.090 nan 8.370 nan 0.000 0.493 147 T N 0.462 115.021 114.554 0.009 0.000 3.148 147 T HA 0.017 4.367 4.350 -0.001 0.000 0.253 147 T C 0.640 175.345 174.700 0.009 0.000 1.134 147 T CA -0.368 61.738 62.100 0.009 0.000 1.051 147 T CB -0.219 68.653 68.868 0.007 0.000 0.959 147 T HN 0.242 nan 8.240 nan 0.000 0.525 148 N N 1.813 120.518 118.700 0.008 0.000 2.529 148 N HA 0.393 5.133 4.740 -0.001 0.000 0.278 148 N C 1.104 176.620 175.510 0.010 0.000 1.146 148 N CA 0.718 53.773 53.050 0.008 0.000 0.980 148 N CB 1.058 39.550 38.487 0.007 0.000 1.124 148 N HN 0.489 nan 8.380 nan 0.000 0.458 149 G N 1.131 109.937 108.800 0.010 0.000 2.221 149 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 149 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 149 G C -0.102 174.805 174.900 0.013 0.000 1.041 149 G CA 0.361 45.467 45.100 0.011 0.000 0.807 149 G HN 0.606 nan 8.290 nan 0.000 0.502 150 I N -0.932 119.646 120.570 0.013 0.000 3.006 150 I HA 0.511 4.680 4.170 -0.001 0.000 0.306 150 I C 0.216 176.341 176.117 0.012 0.000 1.250 150 I CA -0.861 60.448 61.300 0.014 0.000 0.996 150 I CB 1.787 39.797 38.000 0.017 0.000 1.261 150 I HN 0.005 nan 8.210 nan 0.000 0.442 151 T N 5.066 119.628 114.554 0.013 0.000 2.799 151 T HA 0.237 4.586 4.350 -0.001 0.000 0.296 151 T C -0.283 174.424 174.700 0.011 0.000 0.947 151 T CA -0.282 61.825 62.100 0.011 0.000 1.141 151 T CB -0.060 68.815 68.868 0.011 0.000 0.891 151 T HN 0.385 nan 8.240 nan 0.000 0.533 152 R N 2.039 122.545 120.500 0.010 0.000 2.590 152 R HA 0.628 4.967 4.340 -0.001 0.000 0.274 152 R C 0.810 177.116 176.300 0.009 0.000 1.061 152 R CA -0.515 55.590 56.100 0.009 0.000 1.081 152 R CB 0.229 30.534 30.300 0.007 0.000 0.984 152 R HN 0.842 nan 8.270 nan 0.000 0.448 153 G N 0.009 108.815 108.800 0.009 0.000 2.428 153 G HA2 0.274 4.234 3.960 -0.001 0.000 0.304 153 G HA3 0.274 4.234 3.960 -0.001 0.000 0.304 153 G C -1.863 173.042 174.900 0.009 0.000 1.303 153 G CA -0.759 44.346 45.100 0.009 0.000 0.825 153 G HN 0.535 nan 8.290 nan 0.000 0.484 154 D N -0.968 119.437 120.400 0.009 0.000 2.349 154 D HA 0.543 5.183 4.640 -0.001 0.000 0.232 154 D C 0.487 176.793 176.300 0.010 0.000 1.071 154 D CA -0.449 53.555 54.000 0.008 0.000 0.832 154 D CB 1.152 41.955 40.800 0.006 0.000 1.086 154 D HN 0.358 nan 8.370 nan 0.000 0.504 155 C N 3.605 122.912 119.300 0.011 0.000 3.125 155 C HA 0.480 4.939 4.460 -0.001 0.000 0.284 155 C C 2.020 177.018 174.990 0.013 0.000 1.386 155 C CA 0.156 59.183 59.018 0.015 0.000 1.763 155 C CB -1.005 26.748 27.740 0.022 0.000 2.377 155 C HN 0.768 nan 8.230 nan 0.000 0.620 156 A N 1.169 123.993 122.820 0.007 0.000 1.933 156 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 156 A C 2.223 179.806 177.584 -0.002 0.000 1.175 156 A CA 2.325 54.363 52.037 0.003 0.000 0.628 156 A CB -0.479 18.521 19.000 -0.000 0.000 0.814 156 A HN 0.515 nan 8.150 nan 0.000 0.444 157 S N -0.260 115.438 115.700 -0.003 0.000 2.368 157 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 157 S C 1.835 176.428 174.600 -0.012 0.000 1.029 157 S CA 1.110 59.303 58.200 -0.011 0.000 0.988 157 S CB -0.398 62.795 63.200 -0.012 0.000 0.838 157 S HN 0.501 nan 8.310 nan 0.000 0.462 158 L N 0.996 122.222 121.223 0.004 0.000 2.017 158 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 158 L C 2.469 179.354 176.870 0.025 0.000 1.073 158 L CA 1.051 55.904 54.840 0.020 0.000 0.745 158 L CB -0.399 41.680 42.059 0.034 0.000 0.894 158 L HN 0.329 nan 8.230 nan 0.000 0.432 159 M N -0.884 118.729 119.600 0.023 0.000 2.202 159 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 159 M C 2.433 178.740 176.300 0.011 0.000 1.063 159 M CA 1.874 57.190 55.300 0.027 0.000 1.097 159 M CB -1.470 31.142 32.600 0.019 0.000 1.382 159 M HN 0.296 nan 8.290 nan 0.000 0.413 160 A N -0.507 122.306 122.820 -0.013 0.000 1.897 160 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 160 A C 2.184 179.717 177.584 -0.084 0.000 1.181 160 A CA 1.580 53.596 52.037 -0.035 0.000 0.620 160 A CB -0.661 18.317 19.000 -0.037 0.000 0.821 160 A HN 0.546 nan 8.150 nan 0.000 0.443 161 E N -0.011 120.123 120.200 -0.109 0.000 2.085 161 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 161 E C 1.921 178.318 176.600 -0.337 0.000 0.994 161 E CA 1.594 57.848 56.400 -0.243 0.000 0.801 161 E CB -0.121 29.491 29.700 -0.147 0.000 0.743 161 E HN 0.349 nan 8.360 nan 0.000 0.453 162 V N 1.220 121.094 119.914 -0.067 0.000 2.295 162 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 162 V C 2.476 178.678 176.094 0.180 0.000 1.049 162 V CA 1.858 64.227 62.300 0.115 0.000 1.024 162 V CB -0.859 31.097 31.823 0.222 0.000 0.648 162 V HN 0.403 nan 8.190 nan 0.000 0.447 163 A N 0.757 123.649 122.820 0.120 0.000 1.972 163 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 163 A C 2.525 180.171 177.584 0.103 0.000 1.169 163 A CA 2.110 54.242 52.037 0.158 0.000 0.635 163 A CB -0.682 18.348 19.000 0.049 0.000 0.810 163 A HN 0.702 nan 8.150 nan 0.000 0.446 164 S N -1.457 114.204 115.700 -0.065 0.000 2.423 164 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 164 S C 1.770 176.346 174.600 -0.040 0.000 1.014 164 S CA 1.230 59.369 58.200 -0.102 0.000 0.965 164 S CB -0.711 62.361 63.200 -0.212 0.000 0.785 164 S HN 0.530 nan 8.310 nan 0.000 0.495 165 Y N 0.751 121.082 120.300 0.051 0.000 2.314 165 Y HA 0.242 4.793 4.550 0.000 0.000 0.293 165 Y C 1.887 177.747 175.900 -0.067 0.000 1.129 165 Y CA -0.278 57.797 58.100 -0.041 0.000 1.201 165 Y CB -0.929 37.455 38.460 -0.127 0.000 0.999 165 Y HN 0.261 nan 8.280 nan 0.000 0.541 166 F N 0.421 120.464 119.950 0.156 0.000 2.146 166 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 166 F C 2.049 177.888 175.800 0.065 0.000 1.096 166 F CA 1.421 59.478 58.000 0.094 0.000 1.275 166 F CB -0.454 38.582 39.000 0.061 0.000 1.008 166 F HN -0.016 nan 8.300 nan 0.000 0.480 167 D N 0.143 120.683 120.400 0.232 0.000 2.144 167 D HA -0.182 4.458 4.640 -0.001 0.000 0.199 167 D C 2.090 178.451 176.300 0.102 0.000 0.984 167 D CA 1.146 55.224 54.000 0.130 0.000 0.834 167 D CB -0.325 40.522 40.800 0.079 0.000 0.955 167 D HN 0.167 nan 8.370 nan 0.000 0.465 168 K N 0.823 121.285 120.400 0.104 0.000 2.097 168 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 168 K C 1.894 178.541 176.600 0.078 0.000 1.050 168 K CA 1.219 57.558 56.287 0.087 0.000 0.938 168 K CB -0.111 32.460 32.500 0.119 0.000 0.718 168 K HN 0.019 nan 8.250 nan 0.000 0.442 169 A N 0.635 123.508 122.820 0.089 0.000 1.873 169 A HA -0.037 4.282 4.320 -0.001 0.000 0.215 169 A C 2.358 179.996 177.584 0.091 0.000 1.186 169 A CA 1.797 53.879 52.037 0.075 0.000 0.616 169 A CB -1.007 18.037 19.000 0.073 0.000 0.823 169 A HN 0.428 nan 8.150 nan 0.000 0.442 170 A N -0.597 122.287 122.820 0.107 0.000 1.930 170 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 170 A C 2.317 179.943 177.584 0.071 0.000 1.175 170 A CA 1.951 54.043 52.037 0.092 0.000 0.627 170 A CB -0.623 18.432 19.000 0.092 0.000 0.815 170 A HN 0.457 nan 8.150 nan 0.000 0.443 171 S N -0.278 115.461 115.700 0.064 0.000 2.496 171 S HA 0.216 4.686 4.470 -0.001 0.000 0.224 171 S C 2.043 176.673 174.600 0.048 0.000 0.996 171 S CA 0.622 58.852 58.200 0.050 0.000 0.927 171 S CB -0.086 63.140 63.200 0.043 0.000 0.774 171 S HN 0.740 nan 8.310 nan 0.000 0.524 172 A N 1.419 124.271 122.820 0.053 0.000 1.968 172 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 172 A C 2.208 179.828 177.584 0.060 0.000 1.169 172 A CA 1.488 53.551 52.037 0.043 0.000 0.638 172 A CB -0.498 18.518 19.000 0.026 0.000 0.812 172 A HN 0.508 nan 8.150 nan 0.000 0.446 173 V N -4.108 115.861 119.914 0.092 0.000 3.431 173 V HA 0.580 4.699 4.120 -0.001 0.000 0.253 173 V C 1.216 177.387 176.094 0.130 0.000 1.184 173 V CA 0.225 62.618 62.300 0.155 0.000 1.104 173 V CB -1.033 30.941 31.823 0.250 0.000 0.799 173 V HN 0.490 nan 8.190 nan 0.000 0.462 174 A N 0.000 122.871 122.820 0.084 0.000 2.254 174 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 174 A CA 0.000 52.072 52.037 0.059 0.000 0.836 174 A CB 0.000 19.027 19.000 0.045 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486