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 3nz2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KXSELEKXLK GEHFDGASAE IEALRSQAGR LKLEINQSLD EAERYALQRE DATA SEQUENCE LFGHLGHKSC VQPPFHCEFG KTIRIGDHTF INXNVVXLDG APITIGDHVL DATA SEQUENCE IGPSTQFYTA SHSLDYRRRQ AWETICKPIV IEDDVWIGGN VVINQGVTIG DATA SEQUENCE ARSVVAANSV VNQDVPPDTL VGGTPARILR SLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.009 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 E N 0.099 120.321 120.200 0.037 0.000 2.268 5 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 5 E C 1.674 178.282 176.600 0.014 0.000 0.995 5 E CA 0.914 57.360 56.400 0.077 0.000 0.836 5 E CB -0.310 29.458 29.700 0.114 0.000 0.763 5 E HN 0.549 nan 8.360 nan 0.000 0.491 6 L N 1.580 122.776 121.223 -0.045 0.000 2.044 6 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 6 L C 2.026 178.805 176.870 -0.151 0.000 1.075 6 L CA 1.627 56.381 54.840 -0.142 0.000 0.747 6 L CB -0.261 41.730 42.059 -0.113 0.000 0.903 6 L HN -0.139 nan 8.230 nan 0.000 0.435 7 E N 0.670 120.822 120.200 -0.081 0.000 2.049 7 E HA -0.205 4.144 4.350 -0.001 0.000 0.198 7 E C 1.068 177.628 176.600 -0.066 0.000 1.007 7 E CA 0.973 57.335 56.400 -0.064 0.000 0.809 7 E CB -0.452 29.231 29.700 -0.028 0.000 0.749 7 E HN 0.567 nan 8.360 nan 0.000 0.450 11 K N 0.696 121.048 120.400 -0.080 0.000 2.417 11 K HA 0.453 4.772 4.320 -0.001 0.000 0.196 11 K C 1.047 177.633 176.600 -0.023 0.000 1.023 11 K CA 0.590 56.854 56.287 -0.039 0.000 1.122 11 K CB 0.254 32.740 32.500 -0.023 0.000 0.850 11 K HN 0.363 nan 8.250 nan 0.000 0.521 12 G N 2.176 110.957 108.800 -0.031 0.000 2.198 12 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 12 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 12 G C -0.342 174.555 174.900 -0.005 0.000 1.025 12 G CA 0.310 45.402 45.100 -0.014 0.000 0.769 12 G HN 0.401 nan 8.290 nan 0.000 0.507 13 E N -0.860 119.361 120.200 0.034 0.000 2.250 13 E HA 0.545 4.894 4.350 -0.001 0.000 0.265 13 E C 0.180 176.856 176.600 0.126 0.000 1.033 13 E CA -0.974 55.466 56.400 0.066 0.000 0.888 13 E CB 0.679 30.432 29.700 0.090 0.000 1.151 13 E HN 0.523 nan 8.360 nan 0.000 0.412 14 H N 0.505 119.657 119.070 0.137 0.000 2.848 14 H HA 0.196 4.751 4.556 -0.001 0.000 0.341 14 H C -0.682 174.744 175.328 0.162 0.000 1.060 14 H CA 0.391 56.500 56.048 0.102 0.000 1.444 14 H CB 0.099 29.863 29.762 0.004 0.000 1.446 14 H HN 0.279 nan 8.280 nan 0.000 0.583 15 F N -0.503 119.528 119.950 0.136 0.000 2.613 15 F HA 0.346 4.872 4.527 -0.001 0.000 0.314 15 F C -0.774 175.084 175.800 0.096 0.000 1.075 15 F CA -1.546 56.505 58.000 0.084 0.000 0.945 15 F CB 1.204 40.227 39.000 0.039 0.000 1.310 15 F HN 0.278 nan 8.300 nan 0.000 0.467 16 D N 1.174 121.670 120.400 0.161 0.000 2.380 16 D HA 0.288 4.928 4.640 -0.001 0.000 0.230 16 D C 1.071 177.533 176.300 0.270 0.000 1.154 16 D CA -0.199 53.858 54.000 0.095 0.000 0.859 16 D CB 1.496 42.335 40.800 0.065 0.000 1.045 16 D HN 0.841 nan 8.370 nan 0.000 0.495 17 G N 2.747 111.719 108.800 0.287 0.000 2.598 17 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.215 17 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.215 17 G C 1.142 176.203 174.900 0.269 0.000 1.131 17 G CA 0.527 45.887 45.100 0.433 0.000 0.785 17 G HN 0.579 nan 8.290 nan 0.000 0.539 18 A N 0.533 123.454 122.820 0.168 0.000 2.251 18 A HA 0.417 4.737 4.320 -0.001 0.000 0.209 18 A C 1.696 179.341 177.584 0.101 0.000 1.187 18 A CA 0.698 52.804 52.037 0.114 0.000 0.823 18 A CB -0.310 18.723 19.000 0.056 0.000 0.846 18 A HN 0.546 nan 8.150 nan 0.000 0.486 19 S N -0.369 115.402 115.700 0.119 0.000 2.568 19 S HA 0.381 4.850 4.470 -0.001 0.000 0.282 19 S C 1.316 175.966 174.600 0.084 0.000 1.338 19 S CA 0.061 58.316 58.200 0.092 0.000 1.045 19 S CB 1.160 64.419 63.200 0.098 0.000 0.873 19 S HN 0.916 nan 8.310 nan 0.000 0.516 20 A N 2.716 125.573 122.820 0.061 0.000 1.940 20 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 20 A C 2.157 179.776 177.584 0.058 0.000 1.176 20 A CA 1.819 53.889 52.037 0.055 0.000 0.631 20 A CB -1.118 17.906 19.000 0.039 0.000 0.814 20 A HN 1.016 nan 8.150 nan 0.000 0.446 21 E N -0.311 119.919 120.200 0.050 0.000 2.077 21 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 21 E C 1.895 178.530 176.600 0.058 0.000 0.989 21 E CA 1.212 57.636 56.400 0.041 0.000 0.800 21 E CB -0.175 29.537 29.700 0.019 0.000 0.746 21 E HN 0.699 nan 8.360 nan 0.000 0.452 22 I N 0.834 121.450 120.570 0.076 0.000 2.252 22 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 22 I C 2.116 178.367 176.117 0.223 0.000 1.102 22 I CA 1.166 62.546 61.300 0.133 0.000 1.385 22 I CB -0.463 37.629 38.000 0.152 0.000 1.064 22 I HN 0.151 nan 8.210 nan 0.000 0.414 23 E N 1.377 121.674 120.200 0.162 0.000 2.106 23 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 23 E C 2.370 179.034 176.600 0.106 0.000 0.984 23 E CA 1.267 57.748 56.400 0.134 0.000 0.806 23 E CB -0.163 29.597 29.700 0.100 0.000 0.750 23 E HN 0.493 nan 8.360 nan 0.000 0.458 24 A N 1.268 124.143 122.820 0.091 0.000 1.933 24 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 24 A C 2.170 179.804 177.584 0.085 0.000 1.175 24 A CA 1.012 53.091 52.037 0.071 0.000 0.628 24 A CB -0.434 18.599 19.000 0.055 0.000 0.814 24 A HN 0.211 nan 8.150 nan 0.000 0.444 25 L N -0.731 120.567 121.223 0.125 0.000 2.156 25 L HA 0.033 4.372 4.340 -0.001 0.000 0.208 25 L C 2.398 179.380 176.870 0.186 0.000 1.095 25 L CA 1.746 56.685 54.840 0.164 0.000 0.770 25 L CB -0.383 41.797 42.059 0.200 0.000 0.914 25 L HN 0.404 nan 8.230 nan 0.000 0.439 26 R N -1.423 119.189 120.500 0.187 0.000 2.115 26 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 26 R C 2.155 178.459 176.300 0.007 0.000 1.111 26 R CA 1.366 57.482 56.100 0.026 0.000 0.976 26 R CB -0.021 30.293 30.300 0.024 0.000 0.870 26 R HN 0.375 nan 8.270 nan 0.000 0.445 27 S N 0.443 116.167 115.700 0.039 0.000 2.357 27 S HA -0.164 4.305 4.470 -0.001 0.000 0.221 27 S C 1.734 176.344 174.600 0.015 0.000 1.031 27 S CA 1.007 59.221 58.200 0.023 0.000 0.982 27 S CB -0.116 63.103 63.200 0.031 0.000 0.853 27 S HN 0.419 nan 8.310 nan 0.000 0.458 28 Q N 1.168 120.985 119.800 0.028 0.000 2.061 28 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 28 Q C 2.146 178.146 176.000 -0.000 0.000 0.984 28 Q CA 1.583 57.395 55.803 0.017 0.000 0.846 28 Q CB -0.356 28.399 28.738 0.028 0.000 0.902 28 Q HN 0.532 nan 8.270 nan 0.000 0.421 29 A N 0.273 123.095 122.820 0.004 0.000 1.969 29 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 29 A C 2.229 179.791 177.584 -0.036 0.000 1.169 29 A CA 1.413 53.438 52.037 -0.021 0.000 0.635 29 A CB -1.082 17.911 19.000 -0.011 0.000 0.810 29 A HN 0.611 nan 8.150 nan 0.000 0.445 30 G N -0.498 108.282 108.800 -0.032 0.000 2.404 30 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.215 30 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.215 30 G C 1.729 176.617 174.900 -0.020 0.000 1.174 30 G CA 0.969 46.052 45.100 -0.027 0.000 0.780 30 G HN 0.548 nan 8.290 nan 0.000 0.537 31 R N -0.095 120.395 120.500 -0.017 0.000 2.083 31 R HA 0.002 4.342 4.340 -0.001 0.000 0.237 31 R C 2.557 178.840 176.300 -0.029 0.000 1.137 31 R CA 1.345 57.435 56.100 -0.017 0.000 0.951 31 R CB -0.383 29.910 30.300 -0.012 0.000 0.851 31 R HN 0.396 nan 8.270 nan 0.000 0.434 32 L N 0.379 121.576 121.223 -0.043 0.000 2.141 32 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 32 L C 2.412 179.235 176.870 -0.079 0.000 1.094 32 L CA 1.336 56.135 54.840 -0.068 0.000 0.763 32 L CB -0.201 41.801 42.059 -0.095 0.000 0.908 32 L HN 0.145 nan 8.230 nan 0.000 0.437 33 K N -0.147 120.217 120.400 -0.061 0.000 2.057 33 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 33 K C 2.032 178.613 176.600 -0.032 0.000 1.050 33 K CA 1.095 57.355 56.287 -0.045 0.000 0.935 33 K CB -0.190 32.301 32.500 -0.015 0.000 0.715 33 K HN 0.067 nan 8.250 nan 0.000 0.439 34 L N 1.774 122.985 121.223 -0.020 0.000 2.017 34 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 34 L C 1.902 178.761 176.870 -0.019 0.000 1.073 34 L CA 1.751 56.586 54.840 -0.009 0.000 0.745 34 L CB -0.104 41.952 42.059 -0.005 0.000 0.894 34 L HN 0.164 nan 8.230 nan 0.000 0.432 35 E N -0.492 119.691 120.200 -0.028 0.000 2.072 35 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 35 E C 2.244 178.819 176.600 -0.041 0.000 0.985 35 E CA 1.565 57.947 56.400 -0.030 0.000 0.801 35 E CB -0.238 29.442 29.700 -0.032 0.000 0.750 35 E HN 0.519 nan 8.360 nan 0.000 0.452 36 I N 1.869 122.401 120.570 -0.063 0.000 2.179 36 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 36 I C 1.982 178.061 176.117 -0.063 0.000 1.088 36 I CA 0.952 62.202 61.300 -0.083 0.000 1.357 36 I CB -0.284 37.639 38.000 -0.129 0.000 1.051 36 I HN 0.057 nan 8.210 nan 0.000 0.409 37 N N 0.566 119.236 118.700 -0.049 0.000 2.223 37 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 37 N C 1.459 176.958 175.510 -0.018 0.000 1.016 37 N CA 1.197 54.224 53.050 -0.037 0.000 0.863 37 N CB -0.226 38.244 38.487 -0.028 0.000 0.983 37 N HN 0.520 nan 8.380 nan 0.000 0.429 38 Q N -0.176 119.616 119.800 -0.013 0.000 2.220 38 Q HA 0.161 4.500 4.340 -0.001 0.000 0.205 38 Q C -0.069 175.928 176.000 -0.006 0.000 0.865 38 Q CA -0.237 55.564 55.803 -0.005 0.000 0.960 38 Q CB 0.578 29.315 28.738 -0.001 0.000 1.097 38 Q HN 0.072 nan 8.270 nan 0.000 0.493 39 S N 0.229 115.921 115.700 -0.014 0.000 2.531 39 S HA 0.178 4.648 4.470 -0.001 0.000 0.279 39 S C 0.553 175.153 174.600 0.001 0.000 1.305 39 S CA -0.329 57.866 58.200 -0.009 0.000 1.058 39 S CB 0.522 63.710 63.200 -0.020 0.000 0.899 39 S HN 0.421 nan 8.310 nan 0.000 0.493 40 L N 2.831 124.059 121.223 0.008 0.000 2.693 40 L HA 0.398 4.737 4.340 -0.001 0.000 0.235 40 L C 0.073 176.957 176.870 0.023 0.000 1.127 40 L CA -0.033 54.816 54.840 0.015 0.000 0.914 40 L CB 0.256 42.323 42.059 0.013 0.000 1.193 40 L HN 0.601 nan 8.230 nan 0.000 0.502 41 D N -0.190 120.225 120.400 0.026 0.000 2.308 41 D HA 0.069 4.708 4.640 -0.001 0.000 0.242 41 D C 0.888 177.225 176.300 0.063 0.000 1.059 41 D CA -0.261 53.761 54.000 0.036 0.000 0.830 41 D CB 1.784 42.601 40.800 0.027 0.000 1.161 41 D HN 0.095 nan 8.370 nan 0.000 0.494 42 E N 3.260 123.510 120.200 0.085 0.000 2.015 42 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 42 E C 1.688 178.421 176.600 0.221 0.000 0.991 42 E CA 1.266 57.766 56.400 0.166 0.000 0.802 42 E CB -0.049 29.732 29.700 0.135 0.000 0.759 42 E HN 0.508 nan 8.360 nan 0.000 0.447 43 A N 1.127 124.004 122.820 0.095 0.000 1.986 43 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 43 A C 2.121 179.770 177.584 0.108 0.000 1.171 43 A CA 1.929 54.004 52.037 0.063 0.000 0.640 43 A CB -0.708 18.299 19.000 0.011 0.000 0.811 43 A HN 0.604 nan 8.150 nan 0.000 0.451 44 E N -0.634 119.620 120.200 0.089 0.000 2.122 44 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 44 E C 2.229 178.861 176.600 0.053 0.000 0.977 44 E CA 0.555 56.989 56.400 0.057 0.000 0.820 44 E CB -0.181 29.538 29.700 0.031 0.000 0.770 44 E HN 0.587 nan 8.360 nan 0.000 0.462 45 R N -0.619 119.920 120.500 0.066 0.000 2.091 45 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 45 R C 2.114 178.370 176.300 -0.073 0.000 1.136 45 R CA 1.949 58.035 56.100 -0.024 0.000 0.959 45 R CB -0.274 29.987 30.300 -0.065 0.000 0.856 45 R HN 0.295 nan 8.270 nan 0.000 0.437 46 Y N -0.348 119.929 120.300 -0.038 0.000 2.163 46 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 46 Y C 2.455 178.331 175.900 -0.040 0.000 1.136 46 Y CA 1.087 59.164 58.100 -0.038 0.000 1.147 46 Y CB -0.368 38.073 38.460 -0.031 0.000 0.987 46 Y HN 0.207 nan 8.280 nan 0.000 0.509 47 A N 0.285 123.179 122.820 0.124 0.000 1.917 47 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 47 A C 2.185 179.769 177.584 -0.000 0.000 1.182 47 A CA 1.935 54.002 52.037 0.050 0.000 0.633 47 A CB -1.125 17.897 19.000 0.037 0.000 0.819 47 A HN 0.500 nan 8.150 nan 0.000 0.448 48 L N -1.385 119.820 121.223 -0.029 0.000 2.109 48 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 48 L C 2.837 179.622 176.870 -0.142 0.000 1.086 48 L CA 1.295 56.090 54.840 -0.075 0.000 0.760 48 L CB -0.553 41.458 42.059 -0.079 0.000 0.910 48 L HN 0.451 nan 8.230 nan 0.000 0.437 49 Q N -0.180 119.515 119.800 -0.175 0.000 2.181 49 Q HA -0.187 4.152 4.340 -0.001 0.000 0.205 49 Q C 2.329 178.240 176.000 -0.149 0.000 0.980 49 Q CA 1.293 56.925 55.803 -0.285 0.000 0.862 49 Q CB -0.034 28.564 28.738 -0.234 0.000 0.905 49 Q HN 0.428 nan 8.270 nan 0.000 0.429 50 R N 0.403 120.882 120.500 -0.035 0.000 2.148 50 R HA -0.117 4.222 4.340 -0.001 0.000 0.227 50 R C 1.803 178.097 176.300 -0.010 0.000 1.103 50 R CA 1.054 57.160 56.100 0.011 0.000 0.983 50 R CB -0.036 30.276 30.300 0.020 0.000 0.874 50 R HN 0.398 nan 8.270 nan 0.000 0.451 51 E N 0.558 120.728 120.200 -0.050 0.000 2.152 51 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 51 E C 1.839 178.393 176.600 -0.077 0.000 0.983 51 E CA 0.531 56.903 56.400 -0.047 0.000 0.818 51 E CB 0.011 29.683 29.700 -0.046 0.000 0.758 51 E HN 0.068 nan 8.360 nan 0.000 0.467 52 L N 0.320 121.428 121.223 -0.191 0.000 2.005 52 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 52 L C 0.399 177.167 176.870 -0.170 0.000 1.072 52 L CA 1.473 56.138 54.840 -0.292 0.000 0.744 52 L CB -0.176 41.497 42.059 -0.642 0.000 0.895 52 L HN -0.128 nan 8.230 nan 0.000 0.433 53 F N -0.603 119.329 119.950 -0.030 0.000 2.380 53 F HA 0.404 4.931 4.527 -0.001 0.000 0.325 53 F C 1.707 177.508 175.800 0.001 0.000 1.136 53 F CA -0.466 57.518 58.000 -0.027 0.000 1.171 53 F CB 0.213 39.156 39.000 -0.095 0.000 1.230 53 F HN -0.016 nan 8.300 nan 0.000 0.554 54 G N -0.569 108.383 108.800 0.254 0.000 2.402 54 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.216 54 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.216 54 G C -0.332 174.684 174.900 0.192 0.000 1.162 54 G CA 1.029 46.227 45.100 0.163 0.000 0.777 54 G HN 0.649 nan 8.290 nan 0.000 0.539 55 H N -2.250 116.852 119.070 0.052 0.000 3.038 55 H HA 0.574 5.129 4.556 -0.001 0.000 0.362 55 H C -1.995 173.302 175.328 -0.052 0.000 1.167 55 H CA -0.928 55.127 56.048 0.012 0.000 1.197 55 H CB 1.948 31.700 29.762 -0.018 0.000 1.840 55 H HN 0.130 nan 8.280 nan 0.000 0.540 56 L N 4.417 125.243 121.223 -0.661 0.000 2.441 56 L HA 0.729 5.068 4.340 -0.001 0.000 0.270 56 L C -0.250 176.301 176.870 -0.531 0.000 0.973 56 L CA 0.038 54.603 54.840 -0.459 0.000 0.842 56 L CB 1.524 43.493 42.059 -0.151 0.000 1.239 56 L HN 0.811 nan 8.230 nan 0.000 0.406 57 G N 1.678 110.294 108.800 -0.307 0.000 2.616 57 G HA2 0.230 4.190 3.960 -0.001 0.000 0.268 57 G HA3 0.230 4.190 3.960 -0.001 0.000 0.268 57 G C -0.838 174.031 174.900 -0.052 0.000 1.213 57 G CA -0.454 44.584 45.100 -0.103 0.000 0.926 57 G HN 0.906 nan 8.290 nan 0.000 0.523 58 H N 0.457 119.461 119.070 -0.110 0.000 3.001 58 H HA 0.105 4.660 4.556 -0.001 0.000 0.334 58 H C 0.710 175.869 175.328 -0.281 0.000 1.034 58 H CA 0.371 56.324 56.048 -0.158 0.000 1.420 58 H CB 0.503 30.184 29.762 -0.135 0.000 1.405 58 H HN 0.412 nan 8.280 nan 0.000 0.593 59 K N 2.193 122.168 120.400 -0.709 0.000 3.071 59 K HA -0.169 4.151 4.320 -0.001 0.000 0.262 59 K C -0.695 175.724 176.600 -0.302 0.000 0.977 59 K CA 0.967 56.897 56.287 -0.595 0.000 0.721 59 K CB -2.154 29.824 32.500 -0.870 0.000 1.293 59 K HN 0.526 nan 8.250 nan 0.000 0.475 60 S N -0.401 115.221 115.700 -0.130 0.000 2.566 60 S HA 0.635 5.104 4.470 -0.001 0.000 0.298 60 S C -0.544 174.110 174.600 0.091 0.000 1.083 60 S CA -0.640 57.540 58.200 -0.033 0.000 0.978 60 S CB 2.839 65.981 63.200 -0.097 0.000 1.073 60 S HN 0.477 nan 8.310 nan 0.000 0.491 61 C N 2.504 121.819 119.300 0.024 0.000 2.686 61 C HA 0.802 5.262 4.460 -0.001 0.000 0.318 61 C C -1.514 173.299 174.990 -0.295 0.000 1.160 61 C CA -0.235 58.766 59.018 -0.028 0.000 1.396 61 C CB 0.128 27.991 27.740 0.206 0.000 1.924 61 C HN 0.643 nan 8.230 nan 0.000 0.471 62 V N 7.128 126.820 119.914 -0.370 0.000 2.409 62 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 62 V C -0.595 175.302 176.094 -0.329 0.000 1.017 62 V CA -0.266 61.780 62.300 -0.422 0.000 0.841 62 V CB 1.532 33.087 31.823 -0.447 0.000 1.003 62 V HN 0.855 nan 8.190 nan 0.000 0.426 63 Q N 6.601 126.219 119.800 -0.304 0.000 2.293 63 Q HA 0.296 4.636 4.340 -0.001 0.000 0.263 63 Q C -2.292 173.663 176.000 -0.074 0.000 1.002 63 Q CA -1.717 54.000 55.803 -0.142 0.000 0.910 63 Q CB 1.301 29.998 28.738 -0.070 0.000 1.185 63 Q HN 0.443 nan 8.270 nan 0.000 0.401 64 P HA 0.188 nan 4.420 nan 0.000 0.272 64 P C -2.430 174.860 177.300 -0.018 0.000 1.230 64 P CA -1.270 61.806 63.100 -0.042 0.000 0.788 64 P CB -0.334 31.336 31.700 -0.050 0.000 0.949 65 P HA 0.313 nan 4.420 nan 0.000 0.276 65 P C -1.037 176.126 177.300 -0.228 0.000 1.230 65 P CA 0.072 63.090 63.100 -0.137 0.000 0.776 65 P CB 0.196 31.840 31.700 -0.094 0.000 0.888 66 F N 3.232 122.897 119.950 -0.474 0.000 2.520 66 F HA 0.425 4.952 4.527 -0.001 0.000 0.322 66 F C -0.543 174.925 175.800 -0.554 0.000 1.103 66 F CA -0.544 57.210 58.000 -0.410 0.000 0.926 66 F CB 1.350 40.242 39.000 -0.180 0.000 1.154 66 F HN 0.311 nan 8.300 nan 0.000 0.453 67 H N 5.307 123.931 119.070 -0.743 0.000 2.489 67 H HA 0.616 5.171 4.556 -0.001 0.000 0.343 67 H C -0.509 174.345 175.328 -0.790 0.000 1.086 67 H CA -0.603 55.102 56.048 -0.572 0.000 1.198 67 H CB 1.428 31.018 29.762 -0.286 0.000 1.490 67 H HN 0.960 nan 8.280 nan 0.000 0.504 68 C N 0.599 119.713 119.300 -0.311 0.000 3.318 68 C HA 0.379 4.838 4.460 -0.001 0.000 0.322 68 C C 1.234 176.157 174.990 -0.111 0.000 1.398 68 C CA -0.734 58.184 59.018 -0.166 0.000 1.339 68 C CB 2.063 29.823 27.740 0.033 0.000 1.668 68 C HN 0.981 nan 8.230 nan 0.000 0.462 69 E N -0.485 119.629 120.200 -0.144 0.000 2.175 69 E HA 0.245 4.594 4.350 -0.001 0.000 0.195 69 E C 0.854 177.124 176.600 -0.550 0.000 0.934 69 E CA 0.699 56.850 56.400 -0.415 0.000 0.870 69 E CB 0.085 29.411 29.700 -0.625 0.000 0.838 69 E HN 0.730 nan 8.360 nan 0.000 0.474 70 F N -0.915 119.067 119.950 0.053 0.000 2.680 70 F HA 0.411 4.937 4.527 -0.001 0.000 0.290 70 F C 1.785 177.620 175.800 0.058 0.000 1.114 70 F CA 0.485 58.512 58.000 0.044 0.000 1.333 70 F CB 0.649 39.666 39.000 0.028 0.000 1.091 70 F HN 0.279 nan 8.300 nan 0.000 0.606 71 G N 0.622 109.575 108.800 0.255 0.000 3.639 71 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.224 71 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.224 71 G C 1.587 176.644 174.900 0.261 0.000 1.339 71 G CA 0.827 46.068 45.100 0.234 0.000 0.933 71 G HN 0.146 nan 8.290 nan 0.000 0.568 72 K N 1.475 121.989 120.400 0.190 0.000 2.362 72 K HA 0.008 4.327 4.320 -0.001 0.000 0.200 72 K C 2.632 179.309 176.600 0.127 0.000 1.046 72 K CA 1.865 58.240 56.287 0.146 0.000 0.952 72 K CB -0.738 31.819 32.500 0.096 0.000 0.753 72 K HN 0.800 nan 8.250 nan 0.000 0.466 73 T N -1.561 113.073 114.554 0.134 0.000 3.148 73 T HA 0.170 4.520 4.350 -0.001 0.000 0.253 73 T C 1.038 175.795 174.700 0.095 0.000 1.134 73 T CA -0.007 62.145 62.100 0.087 0.000 1.051 73 T CB -0.084 68.828 68.868 0.072 0.000 0.959 73 T HN -0.054 nan 8.240 nan 0.000 0.525 74 I N 1.728 122.383 120.570 0.141 0.000 2.359 74 I HA 0.474 4.643 4.170 -0.001 0.000 0.294 74 I C 0.134 176.240 176.117 -0.018 0.000 0.987 74 I CA -0.946 60.393 61.300 0.066 0.000 1.225 74 I CB 1.355 39.430 38.000 0.125 0.000 1.366 74 I HN -0.040 nan 8.210 nan 0.000 0.466 75 R N 6.741 127.192 120.500 -0.082 0.000 2.575 75 R HA 0.736 5.075 4.340 -0.001 0.000 0.293 75 R C -1.303 174.922 176.300 -0.124 0.000 0.983 75 R CA -0.723 55.343 56.100 -0.057 0.000 0.887 75 R CB 2.696 33.002 30.300 0.010 0.000 1.184 75 R HN 0.539 nan 8.270 nan 0.000 0.445 76 I N 1.422 121.921 120.570 -0.118 0.000 2.534 76 I HA 0.340 4.510 4.170 -0.001 0.000 0.288 76 I C 0.754 176.858 176.117 -0.022 0.000 1.077 76 I CA -0.785 60.414 61.300 -0.169 0.000 1.051 76 I CB 2.245 40.010 38.000 -0.392 0.000 1.234 76 I HN 0.715 nan 8.210 nan 0.000 0.425 77 G N 3.855 112.647 108.800 -0.013 0.000 2.486 77 G HA2 0.188 4.148 3.960 -0.001 0.000 0.272 77 G HA3 0.188 4.148 3.960 -0.001 0.000 0.272 77 G C -0.536 174.355 174.900 -0.014 0.000 1.426 77 G CA -0.250 44.867 45.100 0.027 0.000 1.058 77 G HN 0.532 nan 8.290 nan 0.000 0.531 78 D N -0.672 119.713 120.400 -0.026 0.000 2.253 78 D HA 0.307 4.946 4.640 -0.001 0.000 0.249 78 D C 0.247 176.448 176.300 -0.164 0.000 1.049 78 D CA -0.128 53.800 54.000 -0.120 0.000 0.929 78 D CB 0.467 41.230 40.800 -0.061 0.000 1.176 78 D HN 0.499 nan 8.370 nan 0.000 0.437 79 H N -0.886 118.072 119.070 -0.185 0.000 2.770 79 H HA -0.143 4.412 4.556 -0.001 0.000 0.309 79 H C -0.458 174.817 175.328 -0.087 0.000 1.206 79 H CA 0.822 56.757 56.048 -0.188 0.000 1.147 79 H CB -1.904 27.621 29.762 -0.395 0.000 1.422 79 H HN 0.154 nan 8.280 nan 0.000 0.420 80 T N 1.052 115.616 114.554 0.017 0.000 2.807 80 T HA 0.470 4.820 4.350 -0.001 0.000 0.279 80 T C -0.317 174.439 174.700 0.094 0.000 0.993 80 T CA -0.553 61.578 62.100 0.052 0.000 0.970 80 T CB 1.371 70.229 68.868 -0.017 0.000 0.950 80 T HN 0.259 nan 8.240 nan 0.000 0.441 81 F N 4.268 124.212 119.950 -0.009 0.000 2.482 81 F HA 0.721 5.247 4.527 -0.001 0.000 0.331 81 F C -1.137 174.663 175.800 0.000 0.000 1.115 81 F CA -1.142 56.851 58.000 -0.012 0.000 0.955 81 F CB 0.800 39.801 39.000 0.002 0.000 1.136 81 F HN 0.413 nan 8.300 nan 0.000 0.452 82 I N 5.877 125.966 120.570 -0.801 0.000 2.418 82 I HA 0.247 4.416 4.170 -0.001 0.000 0.287 82 I C -0.269 175.332 176.117 -0.860 0.000 1.008 82 I CA -0.858 60.112 61.300 -0.549 0.000 1.104 82 I CB 1.482 39.273 38.000 -0.349 0.000 1.264 82 I HN 0.594 nan 8.210 nan 0.000 0.438 86 V N 1.118 121.101 119.914 0.114 0.000 2.530 86 V HA 0.453 4.572 4.120 -0.001 0.000 0.282 86 V C 0.733 176.808 176.094 -0.032 0.000 1.048 86 V CA -0.259 62.111 62.300 0.118 0.000 0.997 86 V CB 1.439 33.395 31.823 0.223 0.000 0.987 86 V HN -0.096 nan 8.190 nan 0.000 0.477 90 D N 0.808 121.358 120.400 0.250 0.000 2.788 90 D HA 0.145 4.784 4.640 -0.001 0.000 0.289 90 D C 1.341 177.821 176.300 0.301 0.000 1.340 90 D CA 0.061 54.218 54.000 0.262 0.000 0.831 90 D CB 0.928 41.881 40.800 0.255 0.000 1.103 90 D HN 0.513 nan 8.370 nan 0.000 0.476 91 G N 0.083 109.049 108.800 0.278 0.000 2.485 91 G HA2 0.073 4.033 3.960 -0.001 0.000 0.221 91 G HA3 0.073 4.033 3.960 -0.001 0.000 0.221 91 G C 0.675 175.490 174.900 -0.142 0.000 1.115 91 G CA 0.833 45.954 45.100 0.035 0.000 0.751 91 G HN 0.646 nan 8.290 nan 0.000 0.567 92 A N -0.786 122.021 122.820 -0.022 0.000 2.435 92 A HA 0.793 5.112 4.320 -0.001 0.000 0.296 92 A C -2.833 174.759 177.584 0.014 0.000 1.147 92 A CA -1.643 50.370 52.037 -0.040 0.000 0.775 92 A CB 1.035 20.021 19.000 -0.022 0.000 1.340 92 A HN -0.004 nan 8.150 nan 0.000 0.427 93 P HA 0.227 nan 4.420 nan 0.000 0.264 93 P C -1.024 176.304 177.300 0.047 0.000 1.183 93 P CA 0.799 63.912 63.100 0.022 0.000 0.763 93 P CB 0.191 31.896 31.700 0.008 0.000 0.807 94 I N 2.558 123.155 120.570 0.045 0.000 2.439 94 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 94 I C -0.215 175.899 176.117 -0.006 0.000 1.021 94 I CA -0.264 61.059 61.300 0.037 0.000 1.091 94 I CB 1.868 39.884 38.000 0.027 0.000 1.242 94 I HN 0.125 nan 8.210 nan 0.000 0.439 95 T N 7.127 121.685 114.554 0.007 0.000 2.815 95 T HA 0.610 4.960 4.350 -0.001 0.000 0.289 95 T C -0.251 174.446 174.700 -0.006 0.000 1.000 95 T CA -0.300 61.795 62.100 -0.009 0.000 0.958 95 T CB 1.166 70.037 68.868 0.005 0.000 0.944 95 T HN 0.263 nan 8.240 nan 0.000 0.442 96 I N 2.330 122.875 120.570 -0.042 0.000 2.433 96 I HA 0.563 4.732 4.170 -0.001 0.000 0.292 96 I C 1.082 177.190 176.117 -0.014 0.000 1.001 96 I CA -0.740 60.541 61.300 -0.033 0.000 1.119 96 I CB 1.889 39.824 38.000 -0.109 0.000 1.289 96 I HN 0.712 nan 8.210 nan 0.000 0.438 97 G N 3.633 112.445 108.800 0.021 0.000 2.531 97 G HA2 0.201 4.160 3.960 -0.001 0.000 0.253 97 G HA3 0.201 4.160 3.960 -0.001 0.000 0.253 97 G C -0.747 174.171 174.900 0.030 0.000 1.439 97 G CA -0.279 44.839 45.100 0.030 0.000 1.056 97 G HN 0.482 nan 8.290 nan 0.000 0.555 98 D N -1.122 119.305 120.400 0.046 0.000 2.264 98 D HA 0.393 5.032 4.640 -0.001 0.000 0.249 98 D C 0.037 176.399 176.300 0.104 0.000 1.070 98 D CA 0.199 54.210 54.000 0.017 0.000 0.912 98 D CB 0.532 41.347 40.800 0.025 0.000 1.193 98 D HN 0.579 nan 8.370 nan 0.000 0.427 99 H N -1.299 117.833 119.070 0.104 0.000 2.862 99 H HA -0.143 4.413 4.556 -0.001 0.000 0.290 99 H C -0.537 174.838 175.328 0.078 0.000 1.211 99 H CA -0.099 55.999 56.048 0.083 0.000 1.140 99 H CB -1.229 28.557 29.762 0.040 0.000 1.341 99 H HN -0.006 nan 8.280 nan 0.000 0.392 100 V N 1.373 121.385 119.914 0.164 0.000 2.567 100 V HA 0.339 4.458 4.120 -0.001 0.000 0.289 100 V C 0.649 176.848 176.094 0.175 0.000 1.049 100 V CA -0.418 61.976 62.300 0.158 0.000 0.969 100 V CB 1.747 33.640 31.823 0.116 0.000 0.995 100 V HN 0.180 nan 8.190 nan 0.000 0.471 101 L N 5.843 127.198 121.223 0.219 0.000 2.349 101 L HA 0.622 4.962 4.340 -0.001 0.000 0.278 101 L C -0.750 176.340 176.870 0.367 0.000 0.996 101 L CA -0.200 54.802 54.840 0.271 0.000 0.825 101 L CB 1.728 43.868 42.059 0.135 0.000 1.243 101 L HN 0.458 nan 8.230 nan 0.000 0.412 102 I N 2.271 123.025 120.570 0.308 0.000 2.418 102 I HA 0.421 4.591 4.170 -0.001 0.000 0.287 102 I C 0.840 177.125 176.117 0.279 0.000 1.008 102 I CA -0.399 61.072 61.300 0.285 0.000 1.104 102 I CB 1.952 40.077 38.000 0.208 0.000 1.264 102 I HN 0.652 nan 8.210 nan 0.000 0.438 103 G N 6.351 115.325 108.800 0.290 0.000 2.684 103 G HA2 0.348 4.308 3.960 -0.001 0.000 0.255 103 G HA3 0.348 4.308 3.960 -0.001 0.000 0.255 103 G C -2.716 172.296 174.900 0.187 0.000 1.219 103 G CA -0.968 44.288 45.100 0.261 0.000 0.901 103 G HN 0.286 nan 8.290 nan 0.000 0.548 104 P HA 0.197 nan 4.420 nan 0.000 0.269 104 P C 0.360 177.724 177.300 0.108 0.000 1.209 104 P CA 0.374 63.551 63.100 0.129 0.000 0.776 104 P CB 1.112 32.884 31.700 0.120 0.000 0.876 105 S N -1.373 114.389 115.700 0.104 0.000 3.261 105 S HA -0.146 4.323 4.470 -0.001 0.000 0.287 105 S C 0.462 175.107 174.600 0.075 0.000 1.281 105 S CA 1.302 59.555 58.200 0.087 0.000 1.053 105 S CB -2.392 60.849 63.200 0.069 0.000 1.251 105 S HN 0.643 nan 8.310 nan 0.000 0.659 106 T N 3.595 118.207 114.554 0.098 0.000 2.940 106 T HA 0.238 4.587 4.350 -0.001 0.000 0.309 106 T C 0.271 175.029 174.700 0.097 0.000 1.056 106 T CA 0.165 62.314 62.100 0.082 0.000 1.137 106 T CB 0.416 69.383 68.868 0.165 0.000 0.976 106 T HN 0.220 nan 8.240 nan 0.000 0.547 107 Q N 2.350 122.106 119.800 -0.072 0.000 2.316 107 Q HA 0.425 4.765 4.340 -0.001 0.000 0.264 107 Q C -1.157 174.623 176.000 -0.367 0.000 0.987 107 Q CA -0.353 55.342 55.803 -0.180 0.000 0.852 107 Q CB 1.890 30.356 28.738 -0.453 0.000 1.287 107 Q HN 0.612 nan 8.270 nan 0.000 0.448 108 F N 2.184 121.987 119.950 -0.246 0.000 2.403 108 F HA 0.301 4.827 4.527 -0.001 0.000 0.355 108 F C -0.729 175.089 175.800 0.030 0.000 1.119 108 F CA -0.840 57.074 58.000 -0.142 0.000 1.007 108 F CB 1.055 40.052 39.000 -0.005 0.000 1.194 108 F HN 0.392 nan 8.300 nan 0.000 0.443 109 Y N 1.810 122.168 120.300 0.096 0.000 2.841 109 Y HA 0.162 4.711 4.550 -0.001 0.000 0.329 109 Y C 1.498 177.437 175.900 0.065 0.000 1.062 109 Y CA -1.750 56.391 58.100 0.068 0.000 1.281 109 Y CB 0.357 38.827 38.460 0.016 0.000 1.147 109 Y HN 0.613 nan 8.280 nan 0.000 0.521 110 T N -1.528 113.167 114.554 0.236 0.000 3.072 110 T HA 0.233 4.582 4.350 -0.001 0.000 0.266 110 T C 0.867 175.625 174.700 0.098 0.000 1.127 110 T CA 0.472 62.661 62.100 0.149 0.000 1.107 110 T CB -0.016 68.930 68.868 0.129 0.000 0.910 110 T HN 0.451 nan 8.240 nan 0.000 0.513 111 A N 0.245 123.120 122.820 0.092 0.000 2.293 111 A HA 0.765 5.084 4.320 -0.001 0.000 0.302 111 A C 0.159 177.679 177.584 -0.107 0.000 1.119 111 A CA -0.619 51.415 52.037 -0.005 0.000 0.823 111 A CB 1.285 20.279 19.000 -0.010 0.000 1.097 111 A HN 0.375 nan 8.150 nan 0.000 0.491 112 S N -0.875 114.675 115.700 -0.251 0.000 2.611 112 S HA 0.640 5.109 4.470 -0.001 0.000 0.268 112 S C -1.461 172.809 174.600 -0.550 0.000 1.156 112 S CA -0.609 57.394 58.200 -0.327 0.000 0.817 112 S CB 0.848 63.989 63.200 -0.100 0.000 1.122 112 S HN 0.876 nan 8.310 nan 0.000 0.466 113 H N -0.024 119.059 119.070 0.023 0.000 2.865 113 H HA 0.604 5.160 4.556 -0.001 0.000 0.372 113 H C -0.286 175.067 175.328 0.041 0.000 1.173 113 H CA -0.612 55.457 56.048 0.035 0.000 1.147 113 H CB 1.652 31.427 29.762 0.022 0.000 1.805 113 H HN 0.477 nan 8.280 nan 0.000 0.553 114 S N 0.404 116.218 115.700 0.189 0.000 2.579 114 S HA 0.059 4.528 4.470 -0.001 0.000 0.275 114 S C 1.071 175.736 174.600 0.109 0.000 1.345 114 S CA -0.541 57.731 58.200 0.120 0.000 1.031 114 S CB 0.303 63.565 63.200 0.102 0.000 0.892 114 S HN 0.594 nan 8.310 nan 0.000 0.529 115 L N 1.593 122.865 121.223 0.082 0.000 2.552 115 L HA 0.136 4.476 4.340 -0.001 0.000 0.227 115 L C 0.702 177.624 176.870 0.087 0.000 1.146 115 L CA 0.302 55.189 54.840 0.078 0.000 0.858 115 L CB -0.159 41.937 42.059 0.062 0.000 0.969 115 L HN 0.641 nan 8.230 nan 0.000 0.451 116 D N -0.412 120.029 120.400 0.068 0.000 2.365 116 D HA -0.050 4.589 4.640 -0.001 0.000 0.237 116 D C 1.074 177.385 176.300 0.018 0.000 1.190 116 D CA -0.443 53.583 54.000 0.044 0.000 0.867 116 D CB 0.847 41.639 40.800 -0.013 0.000 1.050 116 D HN 0.240 nan 8.370 nan 0.000 0.491 117 Y N 3.748 124.060 120.300 0.020 0.000 2.298 117 Y HA -0.166 4.383 4.550 -0.002 0.000 0.287 117 Y C 1.646 177.557 175.900 0.018 0.000 1.164 117 Y CA 1.029 59.138 58.100 0.016 0.000 1.229 117 Y CB -0.250 38.214 38.460 0.008 0.000 0.977 117 Y HN 0.264 nan 8.280 nan 0.000 0.538 118 R N 0.467 120.454 120.500 -0.856 0.000 2.189 118 R HA 0.051 4.390 4.340 -0.001 0.000 0.223 118 R C 1.589 177.741 176.300 -0.247 0.000 1.092 118 R CA 1.197 56.913 56.100 -0.640 0.000 0.989 118 R CB -0.122 29.816 30.300 -0.603 0.000 0.876 118 R HN 0.368 nan 8.270 nan 0.000 0.457 119 R N -0.334 120.077 120.500 -0.148 0.000 2.426 119 R HA 0.201 4.540 4.340 -0.001 0.000 0.263 119 R C 0.946 177.259 176.300 0.021 0.000 0.961 119 R CA 0.064 56.132 56.100 -0.054 0.000 1.086 119 R CB 0.519 30.807 30.300 -0.021 0.000 1.186 119 R HN 0.041 nan 8.270 nan 0.000 0.537 120 R N -0.495 120.022 120.500 0.027 0.000 2.476 120 R HA 0.121 4.460 4.340 -0.001 0.000 0.276 120 R C 1.133 177.507 176.300 0.125 0.000 0.941 120 R CA 0.002 56.149 56.100 0.079 0.000 1.088 120 R CB 0.648 30.979 30.300 0.051 0.000 1.216 120 R HN 0.213 nan 8.270 nan 0.000 0.533 121 Q N 0.125 119.976 119.800 0.084 0.000 2.378 121 Q HA 0.087 4.426 4.340 -0.001 0.000 0.205 121 Q C 1.240 177.265 176.000 0.042 0.000 0.954 121 Q CA 1.014 56.876 55.803 0.099 0.000 0.901 121 Q CB 0.453 29.219 28.738 0.047 0.000 0.981 121 Q HN 0.173 nan 8.270 nan 0.000 0.483 122 A N -0.642 122.182 122.820 0.006 0.000 2.415 122 A HA 0.057 4.377 4.320 -0.001 0.000 0.248 122 A C -0.694 176.900 177.584 0.015 0.000 1.299 122 A CA -0.468 51.507 52.037 -0.103 0.000 0.899 122 A CB -0.243 18.697 19.000 -0.101 0.000 0.997 122 A HN 0.503 nan 8.150 nan 0.000 0.506 123 W N -0.226 121.049 121.300 -0.042 0.000 4.435 123 W HA -0.177 4.482 4.660 -0.001 0.000 0.351 123 W C -0.281 176.253 176.519 0.025 0.000 1.319 123 W CA 0.335 57.660 57.345 -0.034 0.000 0.791 123 W CB -2.579 26.867 29.460 -0.024 0.000 2.419 123 W HN 0.544 nan 8.180 nan 0.000 1.406 124 E N -0.054 120.281 120.200 0.225 0.000 2.502 124 E HA 0.309 4.659 4.350 -0.001 0.000 0.261 124 E C 0.819 177.584 176.600 0.275 0.000 0.974 124 E CA 1.024 57.541 56.400 0.196 0.000 0.936 124 E CB 0.358 30.179 29.700 0.203 0.000 0.926 124 E HN -0.009 nan 8.360 nan 0.000 0.459 125 T N 3.099 117.696 114.554 0.071 0.000 2.952 125 T HA 0.490 4.839 4.350 -0.001 0.000 0.305 125 T C -0.815 173.865 174.700 -0.032 0.000 1.064 125 T CA -0.706 61.401 62.100 0.011 0.000 1.008 125 T CB 0.873 69.798 68.868 0.094 0.000 1.078 125 T HN 0.175 nan 8.240 nan 0.000 0.459 126 I N 2.050 122.583 120.570 -0.061 0.000 2.436 126 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 126 I C -0.284 175.842 176.117 0.015 0.000 1.010 126 I CA -0.734 60.539 61.300 -0.044 0.000 1.098 126 I CB 1.409 39.325 38.000 -0.141 0.000 1.266 126 I HN 0.736 nan 8.210 nan 0.000 0.434 127 C N 5.886 125.220 119.300 0.056 0.000 2.351 127 C HA 0.600 5.059 4.460 -0.001 0.000 0.326 127 C C 0.299 175.293 174.990 0.007 0.000 1.272 127 C CA -0.974 58.061 59.018 0.029 0.000 1.650 127 C CB 1.009 28.762 27.740 0.022 0.000 2.257 127 C HN 0.643 nan 8.230 nan 0.000 0.505 128 K N 2.544 122.955 120.400 0.018 0.000 2.378 128 K HA 0.507 4.827 4.320 -0.001 0.000 0.252 128 K C -2.821 173.800 176.600 0.036 0.000 0.931 128 K CA -1.373 54.924 56.287 0.017 0.000 0.794 128 K CB 1.918 34.427 32.500 0.014 0.000 1.181 128 K HN 0.311 nan 8.250 nan 0.000 0.425 129 P HA 0.126 nan 4.420 nan 0.000 0.270 129 P C -0.675 176.665 177.300 0.066 0.000 1.223 129 P CA -0.005 63.123 63.100 0.046 0.000 0.785 129 P CB 0.557 32.275 31.700 0.030 0.000 0.923 130 I N 0.557 121.185 120.570 0.096 0.000 2.569 130 I HA 0.403 4.572 4.170 -0.001 0.000 0.296 130 I C -0.713 175.473 176.117 0.115 0.000 1.028 130 I CA -0.935 60.440 61.300 0.125 0.000 1.082 130 I CB 2.182 40.319 38.000 0.227 0.000 1.264 130 I HN -0.068 nan 8.210 nan 0.000 0.429 131 V N 6.803 126.779 119.914 0.102 0.000 2.569 131 V HA 0.472 4.591 4.120 -0.001 0.000 0.301 131 V C -0.367 175.786 176.094 0.098 0.000 1.044 131 V CA -0.424 61.925 62.300 0.082 0.000 0.874 131 V CB 2.151 34.005 31.823 0.050 0.000 1.002 131 V HN 0.457 nan 8.190 nan 0.000 0.424 132 I N 3.877 124.510 120.570 0.106 0.000 2.389 132 I HA 0.466 4.636 4.170 -0.001 0.000 0.288 132 I C 0.310 176.475 176.117 0.080 0.000 0.999 132 I CA -0.465 60.903 61.300 0.113 0.000 1.129 132 I CB 1.887 39.987 38.000 0.167 0.000 1.288 132 I HN 0.624 nan 8.210 nan 0.000 0.444 133 E N 4.164 124.409 120.200 0.074 0.000 2.312 133 E HA 0.151 4.500 4.350 -0.001 0.000 0.259 133 E C -0.724 175.923 176.600 0.078 0.000 1.122 133 E CA -0.848 55.591 56.400 0.064 0.000 0.922 133 E CB 0.896 30.628 29.700 0.053 0.000 1.109 133 E HN 0.413 nan 8.360 nan 0.000 0.442 134 D N 1.844 122.290 120.400 0.077 0.000 2.563 134 D HA -0.111 4.528 4.640 -0.001 0.000 0.229 134 D C -0.069 176.298 176.300 0.112 0.000 1.159 134 D CA 1.041 55.103 54.000 0.102 0.000 0.869 134 D CB 0.195 41.055 40.800 0.101 0.000 1.203 134 D HN 0.443 nan 8.370 nan 0.000 0.478 135 D N -0.786 119.701 120.400 0.145 0.000 2.945 135 D HA -0.168 4.472 4.640 -0.001 0.000 0.225 135 D C -0.457 175.921 176.300 0.131 0.000 1.158 135 D CA 0.393 54.467 54.000 0.123 0.000 0.805 135 D CB -1.089 39.753 40.800 0.069 0.000 1.098 135 D HN 0.073 nan 8.370 nan 0.000 0.426 136 V N 0.637 120.643 119.914 0.153 0.000 2.509 136 V HA 0.343 4.463 4.120 -0.001 0.000 0.284 136 V C 0.117 176.375 176.094 0.274 0.000 1.047 136 V CA -0.575 61.830 62.300 0.176 0.000 0.952 136 V CB 1.720 33.629 31.823 0.142 0.000 0.988 136 V HN 0.219 nan 8.190 nan 0.000 0.469 137 W N 7.324 128.658 121.300 0.057 0.000 2.318 137 W HA 0.660 5.319 4.660 -0.001 0.000 0.315 137 W C -0.941 175.613 176.519 0.058 0.000 1.033 137 W CA -1.776 55.607 57.345 0.063 0.000 1.275 137 W CB 0.780 30.268 29.460 0.048 0.000 1.250 137 W HN 0.365 nan 8.180 nan 0.000 0.421 138 I N 6.290 127.008 120.570 0.247 0.000 2.359 138 I HA 0.452 4.621 4.170 -0.001 0.000 0.294 138 I C 1.291 177.356 176.117 -0.087 0.000 0.987 138 I CA -0.434 60.858 61.300 -0.013 0.000 1.225 138 I CB 1.161 39.214 38.000 0.089 0.000 1.366 138 I HN 0.559 nan 8.210 nan 0.000 0.466 139 G N 3.738 112.355 108.800 -0.304 0.000 2.653 139 G HA2 0.425 4.384 3.960 -0.001 0.000 0.265 139 G HA3 0.425 4.384 3.960 -0.001 0.000 0.265 139 G C 0.259 175.157 174.900 -0.003 0.000 1.237 139 G CA -0.374 44.599 45.100 -0.212 0.000 0.946 139 G HN 0.772 nan 8.290 nan 0.000 0.522 140 G N -1.605 107.223 108.800 0.048 0.000 2.539 140 G HA2 0.321 4.280 3.960 -0.001 0.000 0.258 140 G HA3 0.321 4.280 3.960 -0.001 0.000 0.258 140 G C 0.592 175.501 174.900 0.015 0.000 1.202 140 G CA 0.440 45.578 45.100 0.063 0.000 0.851 140 G HN 1.013 nan 8.290 nan 0.000 0.556 141 N N -1.349 117.364 118.700 0.022 0.000 2.708 141 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 141 N C 0.124 175.609 175.510 -0.042 0.000 1.123 141 N CA 0.871 53.921 53.050 -0.000 0.000 0.739 141 N CB -1.120 37.370 38.487 0.005 0.000 1.113 141 N HN 0.352 nan 8.380 nan 0.000 0.561 142 V N 0.534 120.409 119.914 -0.065 0.000 2.583 142 V HA 0.304 4.423 4.120 -0.001 0.000 0.287 142 V C 0.724 176.696 176.094 -0.203 0.000 1.051 142 V CA -0.531 61.693 62.300 -0.127 0.000 1.010 142 V CB 1.702 33.438 31.823 -0.144 0.000 0.988 142 V HN 0.024 nan 8.190 nan 0.000 0.478 143 V N 6.188 125.962 119.914 -0.234 0.000 2.394 143 V HA 0.437 4.556 4.120 -0.001 0.000 0.282 143 V C -0.101 175.755 176.094 -0.398 0.000 1.031 143 V CA -0.505 61.570 62.300 -0.374 0.000 0.881 143 V CB 1.571 33.227 31.823 -0.277 0.000 0.982 143 V HN 0.547 nan 8.190 nan 0.000 0.451 144 I N 4.732 124.954 120.570 -0.581 0.000 2.355 144 I HA 0.433 4.603 4.170 -0.001 0.000 0.288 144 I C 0.161 176.072 176.117 -0.343 0.000 0.999 144 I CA -0.452 60.550 61.300 -0.497 0.000 1.163 144 I CB 1.397 38.917 38.000 -0.799 0.000 1.316 144 I HN 0.553 nan 8.210 nan 0.000 0.454 145 N N 4.532 123.138 118.700 -0.156 0.000 2.405 145 N HA 0.215 4.954 4.740 -0.001 0.000 0.269 145 N C 0.062 175.580 175.510 0.013 0.000 1.249 145 N CA -0.463 52.579 53.050 -0.014 0.000 0.974 145 N CB 0.803 39.308 38.487 0.031 0.000 1.204 145 N HN 0.545 nan 8.380 nan 0.000 0.565 146 Q N -1.075 118.759 119.800 0.057 0.000 2.454 146 Q HA 0.314 4.653 4.340 -0.001 0.000 0.247 146 Q C 0.625 176.644 176.000 0.032 0.000 1.028 146 Q CA 0.024 55.860 55.803 0.055 0.000 0.910 146 Q CB 0.122 28.890 28.738 0.050 0.000 1.276 146 Q HN 0.755 nan 8.270 nan 0.000 0.489 147 G N 0.347 109.168 108.800 0.035 0.000 2.203 147 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.263 147 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.263 147 G C -0.105 174.807 174.900 0.020 0.000 1.012 147 G CA 0.224 45.340 45.100 0.025 0.000 0.749 147 G HN 0.507 nan 8.290 nan 0.000 0.512 148 V N 0.255 120.181 119.914 0.019 0.000 2.617 148 V HA 0.716 4.835 4.120 -0.001 0.000 0.298 148 V C 0.572 176.679 176.094 0.023 0.000 1.048 148 V CA 0.102 62.406 62.300 0.007 0.000 0.964 148 V CB 1.933 33.742 31.823 -0.023 0.000 1.004 148 V HN 0.292 nan 8.190 nan 0.000 0.466 149 T N 5.407 119.972 114.554 0.017 0.000 2.840 149 T HA 0.579 4.928 4.350 -0.001 0.000 0.287 149 T C -0.411 174.302 174.700 0.021 0.000 0.991 149 T CA -0.138 61.979 62.100 0.028 0.000 0.964 149 T CB 0.872 69.754 68.868 0.024 0.000 0.954 149 T HN 0.366 nan 8.240 nan 0.000 0.438 150 I N 3.020 123.610 120.570 0.033 0.000 2.307 150 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 150 I C 1.284 177.425 176.117 0.039 0.000 1.021 150 I CA -0.609 60.709 61.300 0.029 0.000 1.224 150 I CB 1.020 39.041 38.000 0.035 0.000 1.376 150 I HN 0.699 nan 8.210 nan 0.000 0.470 151 G N 4.479 113.297 108.800 0.030 0.000 2.664 151 G HA2 0.400 4.360 3.960 -0.001 0.000 0.242 151 G HA3 0.400 4.360 3.960 -0.001 0.000 0.242 151 G C 0.239 175.165 174.900 0.042 0.000 1.225 151 G CA -0.423 44.697 45.100 0.032 0.000 0.849 151 G HN 0.792 nan 8.290 nan 0.000 0.581 152 A N 0.508 123.354 122.820 0.043 0.000 2.531 152 A HA 0.429 4.749 4.320 -0.001 0.000 0.236 152 A C 1.289 178.904 177.584 0.052 0.000 1.062 152 A CA 0.536 52.604 52.037 0.052 0.000 0.760 152 A CB -0.162 18.865 19.000 0.046 0.000 0.995 152 A HN 1.132 nan 8.150 nan 0.000 0.501 153 R N 0.100 120.640 120.500 0.065 0.000 3.875 153 R HA -0.135 4.205 4.340 -0.001 0.000 0.321 153 R C 0.116 176.458 176.300 0.070 0.000 1.196 153 R CA 0.861 57.001 56.100 0.066 0.000 0.868 153 R CB -2.574 27.752 30.300 0.044 0.000 1.333 153 R HN 0.613 nan 8.270 nan 0.000 0.522 154 S N -0.522 115.221 115.700 0.071 0.000 2.730 154 S HA 0.706 5.175 4.470 -0.001 0.000 0.284 154 S C 0.101 174.746 174.600 0.075 0.000 1.153 154 S CA -0.682 57.552 58.200 0.056 0.000 0.995 154 S CB 2.376 65.596 63.200 0.032 0.000 1.058 154 S HN 0.077 nan 8.310 nan 0.000 0.552 155 V N 1.701 121.632 119.914 0.028 0.000 2.638 155 V HA 0.420 4.539 4.120 -0.001 0.000 0.306 155 V C -0.857 175.164 176.094 -0.121 0.000 1.052 155 V CA -0.683 61.599 62.300 -0.031 0.000 0.885 155 V CB 1.885 33.690 31.823 -0.030 0.000 0.999 155 V HN 0.627 nan 8.190 nan 0.000 0.424 156 V N 4.232 124.031 119.914 -0.191 0.000 2.350 156 V HA 0.628 4.747 4.120 -0.001 0.000 0.276 156 V C 0.803 176.721 176.094 -0.293 0.000 1.028 156 V CA -0.529 61.653 62.300 -0.197 0.000 0.860 156 V CB 1.428 33.159 31.823 -0.154 0.000 0.990 156 V HN 1.049 nan 8.190 nan 0.000 0.453 157 A N 4.544 127.220 122.820 -0.240 0.000 2.547 157 A HA 0.547 4.866 4.320 -0.001 0.000 0.233 157 A C 0.962 178.422 177.584 -0.207 0.000 1.067 157 A CA 0.465 52.358 52.037 -0.241 0.000 0.763 157 A CB 0.124 19.032 19.000 -0.154 0.000 1.007 157 A HN 1.461 nan 8.150 nan 0.000 0.506 158 A N 1.818 124.524 122.820 -0.190 0.000 2.531 158 A HA 0.348 4.668 4.320 -0.001 0.000 0.236 158 A C 1.160 178.692 177.584 -0.088 0.000 1.062 158 A CA 0.641 52.604 52.037 -0.122 0.000 0.760 158 A CB -0.401 18.552 19.000 -0.077 0.000 0.995 158 A HN 1.753 nan 8.150 nan 0.000 0.501 159 N N -0.228 118.429 118.700 -0.071 0.000 2.741 159 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 159 N C 0.158 175.628 175.510 -0.068 0.000 1.115 159 N CA 0.685 53.700 53.050 -0.057 0.000 0.724 159 N CB -0.916 37.549 38.487 -0.036 0.000 1.090 159 N HN 1.071 nan 8.380 nan 0.000 0.558 160 S N -0.378 115.267 115.700 -0.091 0.000 2.601 160 S HA 0.515 4.984 4.470 -0.001 0.000 0.271 160 S C 0.089 174.629 174.600 -0.100 0.000 1.305 160 S CA -0.408 57.737 58.200 -0.091 0.000 1.022 160 S CB 1.909 65.046 63.200 -0.106 0.000 0.940 160 S HN 0.148 nan 8.310 nan 0.000 0.525 161 V N 4.435 124.300 119.914 -0.082 0.000 2.334 161 V HA 0.387 4.506 4.120 -0.001 0.000 0.281 161 V C -0.512 175.531 176.094 -0.084 0.000 1.016 161 V CA -0.676 61.573 62.300 -0.085 0.000 0.832 161 V CB 1.338 33.132 31.823 -0.047 0.000 0.999 161 V HN 0.778 nan 8.190 nan 0.000 0.439 162 V N 5.542 125.388 119.914 -0.114 0.000 2.333 162 V HA 0.363 4.482 4.120 -0.001 0.000 0.274 162 V C 0.704 176.751 176.094 -0.078 0.000 1.028 162 V CA -0.320 61.921 62.300 -0.099 0.000 0.851 162 V CB 1.283 33.029 31.823 -0.128 0.000 1.000 162 V HN 0.837 nan 8.190 nan 0.000 0.456 163 N N 3.083 121.755 118.700 -0.047 0.000 2.250 163 N HA 0.166 4.905 4.740 -0.001 0.000 0.190 163 N C 0.273 175.772 175.510 -0.019 0.000 1.116 163 N CA 0.312 53.346 53.050 -0.025 0.000 0.881 163 N CB 0.828 39.307 38.487 -0.013 0.000 1.006 163 N HN 0.704 nan 8.380 nan 0.000 0.491 164 Q N -0.117 119.668 119.800 -0.025 0.000 2.418 164 Q HA 0.208 4.547 4.340 -0.001 0.000 0.282 164 Q C -1.703 174.287 176.000 -0.017 0.000 1.044 164 Q CA -0.763 55.031 55.803 -0.015 0.000 0.813 164 Q CB 2.020 30.751 28.738 -0.013 0.000 1.428 164 Q HN -0.018 nan 8.270 nan 0.000 0.402 165 D N 0.675 121.070 120.400 -0.008 0.000 2.506 165 D HA 0.100 4.739 4.640 -0.001 0.000 0.234 165 D C -0.942 175.353 176.300 -0.008 0.000 1.143 165 D CA 0.592 54.589 54.000 -0.004 0.000 0.871 165 D CB 0.769 41.571 40.800 0.002 0.000 1.190 165 D HN 0.061 nan 8.370 nan 0.000 0.459 166 V N 4.766 124.677 119.914 -0.006 0.000 2.417 166 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 166 V C -2.080 174.015 176.094 0.002 0.000 1.024 166 V CA -1.721 60.574 62.300 -0.007 0.000 0.861 166 V CB 1.870 33.684 31.823 -0.014 0.000 0.985 166 V HN 0.467 nan 8.190 nan 0.000 0.436 167 P HA 0.206 nan 4.420 nan 0.000 0.269 167 P C -2.610 174.697 177.300 0.012 0.000 1.209 167 P CA -1.162 61.941 63.100 0.006 0.000 0.776 167 P CB -0.044 31.658 31.700 0.003 0.000 0.876 168 P HA -0.016 nan 4.420 nan 0.000 0.274 168 P C -0.227 177.084 177.300 0.019 0.000 1.231 168 P CA 0.381 63.494 63.100 0.021 0.000 0.790 168 P CB 0.290 32.003 31.700 0.021 0.000 0.951 169 D N -1.361 119.054 120.400 0.025 0.000 2.772 169 D HA -0.098 4.541 4.640 -0.001 0.000 0.233 169 D C -0.595 175.717 176.300 0.020 0.000 1.143 169 D CA 1.204 55.218 54.000 0.024 0.000 0.700 169 D CB -1.703 39.108 40.800 0.019 0.000 1.076 169 D HN 0.391 nan 8.370 nan 0.000 0.430 170 T N 0.527 115.092 114.554 0.018 0.000 2.876 170 T HA 0.531 4.880 4.350 -0.001 0.000 0.289 170 T C -0.231 174.469 174.700 0.001 0.000 1.014 170 T CA -0.761 61.344 62.100 0.008 0.000 0.986 170 T CB 2.536 71.404 68.868 0.001 0.000 1.021 170 T HN 0.104 nan 8.240 nan 0.000 0.458 171 L N 4.688 125.907 121.223 -0.007 0.000 2.282 171 L HA 0.816 5.156 4.340 -0.001 0.000 0.288 171 L C -0.486 176.360 176.870 -0.040 0.000 1.033 171 L CA -0.576 54.248 54.840 -0.027 0.000 0.807 171 L CB 0.858 42.903 42.059 -0.023 0.000 1.209 171 L HN 0.580 nan 8.230 nan 0.000 0.423 172 V N 2.261 122.138 119.914 -0.061 0.000 2.914 172 V HA 1.115 5.235 4.120 -0.001 0.000 0.314 172 V C -0.281 175.763 176.094 -0.083 0.000 1.084 172 V CA 0.210 62.473 62.300 -0.062 0.000 0.963 172 V CB 1.396 33.187 31.823 -0.054 0.000 1.025 172 V HN 1.083 nan 8.190 nan 0.000 0.432 173 G N 0.091 108.849 108.800 -0.070 0.000 2.646 173 G HA2 0.877 4.836 3.960 -0.001 0.000 0.291 173 G HA3 0.877 4.836 3.960 -0.001 0.000 0.291 173 G C -0.147 174.719 174.900 -0.057 0.000 1.445 173 G CA 0.070 45.125 45.100 -0.074 0.000 0.814 173 G HN 2.454 nan 8.290 nan 0.000 0.495 174 G N -1.172 107.594 108.800 -0.057 0.000 2.712 174 G HA2 0.363 4.323 3.960 -0.001 0.000 0.683 174 G HA3 0.363 4.323 3.960 -0.001 0.000 0.683 174 G C -0.435 174.439 174.900 -0.043 0.000 1.320 174 G CA -0.046 45.027 45.100 -0.044 0.000 0.847 174 G HN 1.408 nan 8.290 nan 0.000 0.553 175 T N 3.030 117.565 114.554 -0.033 0.000 2.833 175 T HA 0.627 4.976 4.350 -0.001 0.000 0.297 175 T C -1.896 172.792 174.700 -0.020 0.000 1.015 175 T CA -0.435 61.648 62.100 -0.028 0.000 0.963 175 T CB 1.566 70.421 68.868 -0.023 0.000 0.955 175 T HN 0.635 nan 8.240 nan 0.000 0.449 176 P HA 0.538 nan 4.420 nan 0.000 0.274 176 P C -0.431 176.849 177.300 -0.032 0.000 1.246 176 P CA -0.695 62.389 63.100 -0.025 0.000 0.795 176 P CB 0.398 32.087 31.700 -0.018 0.000 1.006 177 A N 2.159 124.954 122.820 -0.042 0.000 2.483 177 A HA 0.398 4.717 4.320 -0.001 0.000 0.238 177 A C 0.242 177.805 177.584 -0.035 0.000 1.070 177 A CA 0.193 52.203 52.037 -0.046 0.000 0.770 177 A CB -0.053 18.913 19.000 -0.058 0.000 1.008 177 A HN 0.419 nan 8.150 nan 0.000 0.497 178 R N 0.447 120.927 120.500 -0.035 0.000 2.799 178 R HA 0.447 4.786 4.340 -0.001 0.000 0.270 178 R C -1.545 174.738 176.300 -0.028 0.000 1.010 178 R CA -0.970 55.114 56.100 -0.027 0.000 0.916 178 R CB 0.780 31.067 30.300 -0.022 0.000 1.228 178 R HN 0.560 nan 8.270 nan 0.000 0.469 179 I N 2.208 122.765 120.570 -0.022 0.000 2.471 179 I HA 0.043 4.213 4.170 -0.001 0.000 0.286 179 I C 1.694 177.799 176.117 -0.020 0.000 1.079 179 I CA 0.342 61.630 61.300 -0.020 0.000 1.398 179 I CB 0.242 38.234 38.000 -0.013 0.000 1.403 179 I HN 0.452 nan 8.210 nan 0.000 0.530 180 L N 5.199 126.408 121.223 -0.023 0.000 2.221 180 L HA 0.295 4.634 4.340 -0.001 0.000 0.202 180 L C 0.907 177.769 176.870 -0.014 0.000 1.074 180 L CA 0.429 55.257 54.840 -0.021 0.000 0.795 180 L CB -0.075 41.966 42.059 -0.030 0.000 0.960 180 L HN 0.523 nan 8.230 nan 0.000 0.458 181 R N -0.807 119.686 120.500 -0.011 0.000 2.629 181 R HA 0.221 4.561 4.340 -0.001 0.000 0.266 181 R C -0.959 175.341 176.300 -0.001 0.000 1.051 181 R CA -0.340 55.758 56.100 -0.004 0.000 0.895 181 R CB 2.392 32.692 30.300 -0.001 0.000 1.246 181 R HN -0.088 nan 8.270 nan 0.000 0.459 182 S N 1.732 117.433 115.700 0.002 0.000 2.562 182 S HA 0.198 4.668 4.470 -0.001 0.000 0.281 182 S C 0.761 175.366 174.600 0.010 0.000 1.333 182 S CA -0.260 57.944 58.200 0.005 0.000 1.052 182 S CB 0.437 63.640 63.200 0.005 0.000 0.884 182 S HN 0.532 nan 8.310 nan 0.000 0.506 183 L N 2.218 123.449 121.223 0.014 0.000 2.808 183 L HA 0.346 4.685 4.340 -0.001 0.000 0.246 183 L C 0.886 177.767 176.870 0.017 0.000 1.153 183 L CA -0.361 54.490 54.840 0.020 0.000 0.956 183 L CB -0.128 41.950 42.059 0.030 0.000 1.270 183 L HN 0.517 nan 8.230 nan 0.000 0.528 184 K N 0.000 120.408 120.400 0.013 0.000 2.780 184 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 184 K CA 0.000 56.293 56.287 0.011 0.000 0.838 184 K CB 0.000 32.505 32.500 0.009 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543