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 1d6j_1_A DATA FIRST_RESID 8 DATA SEQUENCE HASALTRSER TELRNQRGLT IWLTGLSASG KSTLAVELEH QLVRDRRVHA DATA SEQUENCE YRLDGDNIRF GLNKDLGFSE ADRNENIRRI AEVAKLFADS NSIAITSFIS DATA SEQUENCE PYRKDRDTAR QLHEVATPGE ETGLPFVEVY VDVPVEXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAPYEAPAN PEVHVKNYEL PVQDAVKQII DYLDTKGYLP DATA SEQUENCE AKK 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.322 175.328 -0.010 0.000 0.993 8 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 8 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 9 A N 2.080 125.117 122.820 0.362 0.000 1.837 9 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 9 A C 1.453 179.072 177.584 0.058 0.000 1.210 9 A CA 2.240 54.420 52.037 0.238 0.000 0.632 9 A CB -1.009 18.091 19.000 0.167 0.000 0.843 9 A HN 0.668 nan 8.150 nan 0.000 0.448 10 S N -1.429 114.294 115.700 0.040 0.000 2.651 10 S HA 0.707 5.176 4.470 -0.002 0.000 0.291 10 S C 0.082 174.677 174.600 -0.008 0.000 1.141 10 S CA -0.346 57.858 58.200 0.008 0.000 1.027 10 S CB 1.351 64.557 63.200 0.010 0.000 1.043 10 S HN 1.342 nan 8.310 nan 0.000 0.530 11 A N 1.764 124.572 122.820 -0.020 0.000 2.406 11 A HA 0.440 4.759 4.320 -0.002 0.000 0.243 11 A C 0.274 177.846 177.584 -0.019 0.000 1.082 11 A CA -0.524 51.496 52.037 -0.027 0.000 0.786 11 A CB -0.389 18.591 19.000 -0.034 0.000 1.029 11 A HN 0.926 nan 8.150 nan 0.000 0.495 12 L N 1.637 122.846 121.223 -0.023 0.000 2.615 12 L HA 0.078 4.417 4.340 -0.002 0.000 0.284 12 L C 1.414 178.275 176.870 -0.015 0.000 1.237 12 L CA 1.454 56.283 54.840 -0.018 0.000 0.905 12 L CB -0.312 41.731 42.059 -0.026 0.000 1.149 12 L HN 0.951 nan 8.230 nan 0.000 0.499 13 T N 1.751 116.301 114.554 -0.007 0.000 2.847 13 T HA 0.299 4.648 4.350 -0.002 0.000 0.279 13 T C 1.260 175.958 174.700 -0.003 0.000 0.984 13 T CA -0.373 61.725 62.100 -0.004 0.000 0.988 13 T CB 0.788 69.657 68.868 0.002 0.000 1.040 13 T HN 0.662 nan 8.240 nan 0.000 0.528 14 R N 0.343 120.844 120.500 0.000 0.000 2.091 14 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 14 R C 2.387 178.694 176.300 0.011 0.000 1.136 14 R CA 1.851 57.953 56.100 0.005 0.000 0.959 14 R CB -0.753 29.553 30.300 0.011 0.000 0.856 14 R HN 0.751 nan 8.270 nan 0.000 0.437 15 S N 0.986 116.693 115.700 0.013 0.000 2.353 15 S HA -0.187 4.282 4.470 -0.002 0.000 0.222 15 S C 1.606 176.214 174.600 0.013 0.000 1.035 15 S CA 1.863 60.072 58.200 0.016 0.000 1.025 15 S CB -0.275 62.933 63.200 0.015 0.000 0.902 15 S HN 0.527 nan 8.310 nan 0.000 0.440 16 E N 1.185 121.390 120.200 0.008 0.000 2.051 16 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 16 E C 2.331 178.934 176.600 0.005 0.000 0.991 16 E CA 0.848 57.252 56.400 0.006 0.000 0.799 16 E CB -0.230 29.472 29.700 0.003 0.000 0.748 16 E HN 0.364 nan 8.360 nan 0.000 0.449 17 R N 0.723 121.223 120.500 0.000 0.000 2.073 17 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 17 R C 2.369 178.672 176.300 0.006 0.000 1.134 17 R CA 1.999 58.096 56.100 -0.004 0.000 0.952 17 R CB -0.317 29.974 30.300 -0.015 0.000 0.850 17 R HN 0.128 nan 8.270 nan 0.000 0.433 18 T N 0.668 115.231 114.554 0.014 0.000 2.665 18 T HA -0.236 4.114 4.350 -0.002 0.000 0.268 18 T C 1.566 176.282 174.700 0.027 0.000 1.035 18 T CA 1.864 63.979 62.100 0.026 0.000 1.151 18 T CB -0.312 68.575 68.868 0.033 0.000 0.862 18 T HN 0.469 nan 8.240 nan 0.000 0.438 19 E N 0.934 121.147 120.200 0.022 0.000 2.033 19 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 19 E C 2.060 178.672 176.600 0.020 0.000 1.011 19 E CA 1.420 57.832 56.400 0.021 0.000 0.815 19 E CB -0.458 29.252 29.700 0.017 0.000 0.755 19 E HN 0.469 nan 8.360 nan 0.000 0.451 20 L N -0.102 121.130 121.223 0.014 0.000 2.141 20 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 20 L C 2.727 179.607 176.870 0.017 0.000 1.094 20 L CA 0.912 55.760 54.840 0.013 0.000 0.763 20 L CB -0.346 41.717 42.059 0.006 0.000 0.908 20 L HN 0.075 nan 8.230 nan 0.000 0.437 21 R N -0.045 120.466 120.500 0.019 0.000 2.240 21 R HA -0.017 4.322 4.340 -0.002 0.000 0.203 21 R C 0.594 176.919 176.300 0.042 0.000 1.011 21 R CA 0.265 56.381 56.100 0.027 0.000 1.007 21 R CB -0.737 29.574 30.300 0.019 0.000 0.911 21 R HN 0.475 nan 8.270 nan 0.000 0.468 22 N N 1.265 119.988 118.700 0.039 0.000 2.754 22 N HA -0.219 4.520 4.740 -0.002 0.000 0.248 22 N C -0.952 174.593 175.510 0.057 0.000 1.093 22 N CA 0.760 53.837 53.050 0.044 0.000 0.699 22 N CB -0.409 38.102 38.487 0.041 0.000 1.016 22 N HN 0.545 nan 8.380 nan 0.000 0.552 23 Q N -1.028 118.810 119.800 0.064 0.000 2.647 23 Q HA 0.406 4.745 4.340 -0.002 0.000 0.283 23 Q C -1.544 174.503 176.000 0.079 0.000 0.943 23 Q CA -1.087 54.765 55.803 0.081 0.000 0.813 23 Q CB 0.941 29.734 28.738 0.091 0.000 1.477 23 Q HN 0.150 nan 8.270 nan 0.000 0.393 24 R N -0.037 120.519 120.500 0.094 0.000 2.553 24 R HA 0.697 5.036 4.340 -0.002 0.000 0.263 24 R C -0.027 176.289 176.300 0.027 0.000 1.066 24 R CA -0.242 55.898 56.100 0.066 0.000 1.135 24 R CB 1.371 31.730 30.300 0.098 0.000 1.148 24 R HN 0.754 nan 8.270 nan 0.000 0.558 25 G N 1.037 109.840 108.800 0.006 0.000 2.388 25 G HA2 0.613 4.572 3.960 -0.002 0.000 0.330 25 G HA3 0.613 4.572 3.960 -0.002 0.000 0.330 25 G C -0.831 174.053 174.900 -0.026 0.000 1.142 25 G CA -0.550 44.564 45.100 0.023 0.000 0.908 25 G HN 0.522 nan 8.290 nan 0.000 0.473 26 L N -1.268 119.956 121.223 0.001 0.000 3.041 26 L HA 0.878 5.217 4.340 -0.002 0.000 0.278 26 L C -0.764 176.144 176.870 0.063 0.000 1.051 26 L CA -1.125 53.701 54.840 -0.023 0.000 0.957 26 L CB 1.576 43.461 42.059 -0.290 0.000 1.538 26 L HN 0.374 nan 8.230 nan 0.000 0.393 27 T N 1.203 115.772 114.554 0.026 0.000 2.848 27 T HA 0.720 5.069 4.350 -0.002 0.000 0.285 27 T C -0.731 173.857 174.700 -0.186 0.000 0.995 27 T CA -0.164 61.932 62.100 -0.007 0.000 0.970 27 T CB 1.424 70.314 68.868 0.036 0.000 0.976 27 T HN 0.480 nan 8.240 nan 0.000 0.441 28 I N 2.719 123.210 120.570 -0.132 0.000 2.355 28 I HA 0.364 4.533 4.170 -0.002 0.000 0.288 28 I C -0.822 175.212 176.117 -0.139 0.000 0.999 28 I CA -0.704 60.503 61.300 -0.155 0.000 1.163 28 I CB 1.315 39.279 38.000 -0.061 0.000 1.316 28 I HN 0.488 nan 8.210 nan 0.000 0.454 29 W N 8.682 129.735 121.300 -0.411 0.000 2.296 29 W HA 0.456 5.116 4.660 -0.001 0.000 0.316 29 W C -1.740 174.707 176.519 -0.121 0.000 1.022 29 W CA -0.965 56.228 57.345 -0.252 0.000 1.324 29 W CB 1.397 30.655 29.460 -0.337 0.000 1.227 29 W HN 0.252 nan 8.180 nan 0.000 0.409 30 L N 5.276 126.501 121.223 0.003 0.000 2.281 30 L HA 0.290 4.630 4.340 -0.002 0.000 0.285 30 L C 0.801 177.780 176.870 0.182 0.000 1.074 30 L CA 0.373 55.258 54.840 0.075 0.000 0.817 30 L CB 1.274 43.325 42.059 -0.014 0.000 1.168 30 L HN 0.228 nan 8.230 nan 0.000 0.434 31 T N 2.019 116.746 114.554 0.288 0.000 2.887 31 T HA 0.914 5.263 4.350 -0.002 0.000 0.288 31 T C -0.264 174.623 174.700 0.312 0.000 1.021 31 T CA -0.022 62.291 62.100 0.355 0.000 1.000 31 T CB 1.375 70.489 68.868 0.411 0.000 1.034 31 T HN 0.860 nan 8.240 nan 0.000 0.467 32 G N 2.485 111.362 108.800 0.128 0.000 2.313 32 G HA2 0.366 4.325 3.960 -0.002 0.000 0.296 32 G HA3 0.366 4.325 3.960 -0.002 0.000 0.296 32 G C -1.444 173.013 174.900 -0.738 0.000 1.356 32 G CA -1.009 43.932 45.100 -0.264 0.000 0.833 32 G HN 0.884 nan 8.290 nan 0.000 0.552 33 L N 0.861 121.614 121.223 -0.784 0.000 2.492 33 L HA 0.151 4.490 4.340 -0.002 0.000 0.280 33 L C 2.470 179.190 176.870 -0.250 0.000 1.240 33 L CA 0.361 54.894 54.840 -0.511 0.000 0.831 33 L CB 0.852 42.736 42.059 -0.293 0.000 1.100 33 L HN 0.904 nan 8.230 nan 0.000 0.505 34 S N 0.778 116.382 115.700 -0.160 0.000 2.400 34 S HA -0.193 4.276 4.470 -0.002 0.000 0.232 34 S C 1.458 176.006 174.600 -0.087 0.000 1.025 34 S CA 0.872 59.010 58.200 -0.104 0.000 0.993 34 S CB -0.344 62.812 63.200 -0.074 0.000 0.808 34 S HN 0.747 nan 8.310 nan 0.000 0.478 35 A N 1.533 124.302 122.820 -0.084 0.000 2.275 35 A HA 0.349 4.668 4.320 -0.002 0.000 0.212 35 A C 2.124 179.670 177.584 -0.062 0.000 1.201 35 A CA 0.655 52.655 52.037 -0.061 0.000 0.843 35 A CB -0.736 18.237 19.000 -0.044 0.000 0.873 35 A HN 0.727 nan 8.150 nan 0.000 0.492 36 S N -1.150 114.497 115.700 -0.088 0.000 2.469 36 S HA 0.197 4.666 4.470 -0.002 0.000 0.238 36 S C 1.594 176.160 174.600 -0.057 0.000 0.998 36 S CA 1.257 59.409 58.200 -0.079 0.000 0.957 36 S CB -0.571 62.563 63.200 -0.110 0.000 0.764 36 S HN 1.862 nan 8.310 nan 0.000 0.514 37 G N 2.149 110.917 108.800 -0.054 0.000 2.157 37 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.248 37 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.248 37 G C 0.732 175.605 174.900 -0.045 0.000 0.979 37 G CA 0.516 45.589 45.100 -0.045 0.000 0.650 37 G HN 0.760 nan 8.290 nan 0.000 0.529 38 K N 0.224 120.595 120.400 -0.049 0.000 2.103 38 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 38 K C 2.335 178.903 176.600 -0.054 0.000 1.048 38 K CA 1.932 58.194 56.287 -0.042 0.000 0.930 38 K CB -0.430 32.050 32.500 -0.034 0.000 0.716 38 K HN 0.445 nan 8.250 nan 0.000 0.444 39 S N 0.499 116.163 115.700 -0.060 0.000 2.368 39 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 39 S C 1.881 176.448 174.600 -0.056 0.000 1.030 39 S CA 1.749 59.910 58.200 -0.065 0.000 0.999 39 S CB -0.583 62.581 63.200 -0.061 0.000 0.844 39 S HN 0.497 nan 8.310 nan 0.000 0.459 40 T N 2.364 116.890 114.554 -0.046 0.000 2.788 40 T HA -0.010 4.339 4.350 -0.002 0.000 0.268 40 T C 1.612 176.292 174.700 -0.034 0.000 1.044 40 T CA 1.242 63.320 62.100 -0.037 0.000 1.139 40 T CB -0.329 68.519 68.868 -0.034 0.000 0.867 40 T HN 0.195 nan 8.240 nan 0.000 0.454 41 L N 1.047 122.249 121.223 -0.036 0.000 2.056 41 L HA 0.099 4.438 4.340 -0.002 0.000 0.207 41 L C 2.760 179.610 176.870 -0.033 0.000 1.078 41 L CA 1.404 56.226 54.840 -0.030 0.000 0.749 41 L CB -1.096 40.948 42.059 -0.025 0.000 0.901 41 L HN 0.216 nan 8.230 nan 0.000 0.433 42 A N -1.015 121.774 122.820 -0.051 0.000 1.908 42 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 42 A C 2.384 179.929 177.584 -0.065 0.000 1.181 42 A CA 2.052 54.046 52.037 -0.071 0.000 0.627 42 A CB -0.972 17.964 19.000 -0.107 0.000 0.818 42 A HN 0.207 nan 8.150 nan 0.000 0.445 43 V N -0.020 119.861 119.914 -0.055 0.000 2.295 43 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 43 V C 2.638 178.742 176.094 0.017 0.000 1.049 43 V CA 2.488 64.766 62.300 -0.037 0.000 1.024 43 V CB -0.698 31.109 31.823 -0.027 0.000 0.648 43 V HN 0.751 nan 8.190 nan 0.000 0.447 44 E N 0.281 120.491 120.200 0.018 0.000 2.106 44 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 44 E C 1.928 178.551 176.600 0.038 0.000 0.984 44 E CA 1.313 57.733 56.400 0.033 0.000 0.806 44 E CB -0.438 29.258 29.700 -0.007 0.000 0.750 44 E HN 0.426 nan 8.360 nan 0.000 0.458 45 L N 1.197 122.427 121.223 0.012 0.000 2.017 45 L HA -0.151 4.189 4.340 -0.002 0.000 0.208 45 L C 2.293 179.176 176.870 0.022 0.000 1.073 45 L CA 2.490 57.337 54.840 0.013 0.000 0.745 45 L CB -0.765 41.292 42.059 -0.003 0.000 0.894 45 L HN 0.330 nan 8.230 nan 0.000 0.432 46 E N -1.456 118.744 120.200 0.000 0.000 2.051 46 E HA -0.325 4.024 4.350 -0.002 0.000 0.192 46 E C 2.218 178.840 176.600 0.037 0.000 0.991 46 E CA 1.511 57.900 56.400 -0.017 0.000 0.799 46 E CB -0.360 29.290 29.700 -0.083 0.000 0.748 46 E HN 0.777 nan 8.360 nan 0.000 0.449 47 H N -0.030 119.014 119.070 -0.043 0.000 2.289 47 H HA -0.143 4.413 4.556 -0.002 0.000 0.296 47 H C 2.338 177.654 175.328 -0.020 0.000 1.091 47 H CA 2.027 58.056 56.048 -0.032 0.000 1.274 47 H CB 0.213 29.957 29.762 -0.031 0.000 1.364 47 H HN 0.228 nan 8.280 nan 0.000 0.490 48 Q N -0.109 119.776 119.800 0.141 0.000 2.167 48 Q HA -0.114 4.226 4.340 -0.002 0.000 0.202 48 Q C 2.518 178.555 176.000 0.062 0.000 0.970 48 Q CA 1.002 56.842 55.803 0.060 0.000 0.855 48 Q CB 0.162 28.911 28.738 0.017 0.000 0.911 48 Q HN 0.526 nan 8.270 nan 0.000 0.438 49 L N -0.409 120.849 121.223 0.058 0.000 2.056 49 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 49 L C 2.224 179.121 176.870 0.045 0.000 1.078 49 L CA 0.764 55.633 54.840 0.049 0.000 0.749 49 L CB -0.219 41.866 42.059 0.044 0.000 0.901 49 L HN 0.090 nan 8.230 nan 0.000 0.433 50 V N -0.599 119.338 119.914 0.038 0.000 2.346 50 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 50 V C 2.539 178.659 176.094 0.044 0.000 1.037 50 V CA 1.585 63.895 62.300 0.018 0.000 1.029 50 V CB -0.500 31.305 31.823 -0.030 0.000 0.663 50 V HN 0.402 nan 8.190 nan 0.000 0.454 51 R N 0.293 120.847 120.500 0.089 0.000 2.051 51 R HA -0.111 4.228 4.340 -0.002 0.000 0.225 51 R C 2.027 178.362 176.300 0.058 0.000 1.155 51 R CA 1.843 57.999 56.100 0.094 0.000 0.945 51 R CB -0.315 30.091 30.300 0.178 0.000 0.840 51 R HN 0.485 nan 8.270 nan 0.000 0.432 52 D N 0.082 120.511 120.400 0.050 0.000 2.224 52 D HA -0.080 4.559 4.640 -0.002 0.000 0.205 52 D C 1.411 177.729 176.300 0.031 0.000 0.965 52 D CA 0.779 54.796 54.000 0.029 0.000 0.852 52 D CB 0.057 40.865 40.800 0.013 0.000 0.947 52 D HN 0.147 nan 8.370 nan 0.000 0.494 53 R N -0.315 120.208 120.500 0.038 0.000 2.397 53 R HA 0.200 4.540 4.340 -0.002 0.000 0.241 53 R C 1.046 177.371 176.300 0.043 0.000 0.914 53 R CA 0.400 56.524 56.100 0.039 0.000 1.071 53 R CB -0.187 30.140 30.300 0.045 0.000 1.116 53 R HN 0.108 nan 8.270 nan 0.000 0.524 54 R N 0.313 120.838 120.500 0.041 0.000 3.863 54 R HA -0.160 4.179 4.340 -0.002 0.000 0.313 54 R C 0.513 176.844 176.300 0.052 0.000 1.202 54 R CA 1.259 57.384 56.100 0.042 0.000 0.852 54 R CB -3.280 nan 30.300 nan 0.000 1.292 54 R HN 0.227 nan 8.270 nan 0.000 0.519 55 V N -3.544 116.404 119.914 0.058 0.000 3.211 55 V HA 0.787 4.906 4.120 -0.002 0.000 0.319 55 V C 0.669 176.813 176.094 0.084 0.000 1.096 55 V CA -0.958 61.392 62.300 0.084 0.000 1.029 55 V CB 1.884 33.764 31.823 0.095 0.000 1.137 55 V HN 0.636 nan 8.190 nan 0.000 0.453 56 H N 1.448 120.560 119.070 0.070 0.000 2.604 56 H HA 0.768 5.323 4.556 -0.002 0.000 0.306 56 H C -0.394 174.998 175.328 0.106 0.000 1.075 56 H CA 0.407 56.507 56.048 0.087 0.000 1.357 56 H CB 1.047 30.862 29.762 0.089 0.000 1.426 56 H HN 1.171 nan 8.280 nan 0.000 0.470 57 A N 5.191 127.947 122.820 -0.107 0.000 2.539 57 A HA 0.536 4.855 4.320 -0.002 0.000 0.296 57 A C -2.205 175.388 177.584 0.015 0.000 1.073 57 A CA -0.675 51.394 52.037 0.053 0.000 0.700 57 A CB 1.858 20.872 19.000 0.022 0.000 1.296 57 A HN 0.664 nan 8.150 nan 0.000 0.405 58 Y N 0.676 120.901 120.300 -0.125 0.000 2.399 58 Y HA 0.541 5.090 4.550 -0.002 0.000 0.327 58 Y C -0.347 175.391 175.900 -0.271 0.000 1.111 58 Y CA -0.511 57.450 58.100 -0.233 0.000 1.047 58 Y CB 1.522 39.771 38.460 -0.353 0.000 1.259 58 Y HN 0.807 nan 8.280 nan 0.000 0.434 59 R N 6.503 126.559 120.500 -0.739 0.000 2.234 59 R HA 0.468 4.807 4.340 -0.002 0.000 0.324 59 R C -1.232 174.549 176.300 -0.864 0.000 1.054 59 R CA -0.430 55.300 56.100 -0.616 0.000 0.912 59 R CB 0.366 30.417 30.300 -0.414 0.000 1.030 59 R HN 0.806 nan 8.270 nan 0.000 0.455 60 L N 4.810 125.706 121.223 -0.546 0.000 2.363 60 L HA 0.140 4.479 4.340 -0.002 0.000 0.286 60 L C 0.059 176.783 176.870 -0.242 0.000 1.106 60 L CA -0.257 54.363 54.840 -0.367 0.000 0.859 60 L CB 0.684 42.606 42.059 -0.229 0.000 1.223 60 L HN 0.620 nan 8.230 nan 0.000 0.446 61 D N 2.144 122.422 120.400 -0.202 0.000 2.350 61 D HA 0.180 4.819 4.640 -0.002 0.000 0.249 61 D C 1.369 177.696 176.300 0.044 0.000 1.119 61 D CA 0.194 54.143 54.000 -0.085 0.000 0.886 61 D CB 1.787 42.538 40.800 -0.080 0.000 1.195 61 D HN 0.487 nan 8.370 nan 0.000 0.437 62 G N 3.158 112.029 108.800 0.119 0.000 2.529 62 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 62 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 62 G C 1.136 176.179 174.900 0.239 0.000 1.177 62 G CA 0.838 46.101 45.100 0.271 0.000 0.773 62 G HN 0.594 nan 8.290 nan 0.000 0.573 63 D N 0.558 121.083 120.400 0.208 0.000 2.149 63 D HA -0.056 4.583 4.640 -0.002 0.000 0.201 63 D C 2.410 178.933 176.300 0.371 0.000 0.972 63 D CA 0.514 54.722 54.000 0.347 0.000 0.835 63 D CB -0.313 40.700 40.800 0.356 0.000 0.966 63 D HN 0.128 nan 8.370 nan 0.000 0.476 64 N N 0.748 119.575 118.700 0.210 0.000 2.149 64 N HA -0.110 4.630 4.740 -0.002 0.000 0.188 64 N C 1.804 177.413 175.510 0.165 0.000 1.019 64 N CA 0.467 53.628 53.050 0.184 0.000 0.857 64 N CB -0.081 38.476 38.487 0.118 0.000 0.997 64 N HN 0.206 nan 8.380 nan 0.000 0.426 65 I N 1.221 121.860 120.570 0.115 0.000 2.202 65 I HA -0.145 4.024 4.170 -0.002 0.000 0.242 65 I C 2.242 178.374 176.117 0.025 0.000 1.091 65 I CA 0.949 62.275 61.300 0.044 0.000 1.368 65 I CB -0.763 37.207 38.000 -0.049 0.000 1.058 65 I HN 0.127 nan 8.210 nan 0.000 0.410 66 R N -0.112 120.406 120.500 0.030 0.000 2.096 66 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 66 R C 2.181 178.308 176.300 -0.288 0.000 1.127 66 R CA 1.410 57.426 56.100 -0.141 0.000 0.968 66 R CB -0.301 29.866 30.300 -0.221 0.000 0.861 66 R HN 0.245 nan 8.270 nan 0.000 0.440 67 F N -0.920 119.064 119.950 0.058 0.000 2.780 67 F HA 0.103 4.629 4.527 -0.001 0.000 0.299 67 F C 1.876 177.699 175.800 0.037 0.000 1.146 67 F CA 0.531 58.559 58.000 0.046 0.000 1.428 67 F CB 0.282 39.309 39.000 0.045 0.000 1.115 67 F HN 0.086 nan 8.300 nan 0.000 0.583 68 G N -0.567 108.315 108.800 0.137 0.000 2.560 68 G HA2 0.064 4.023 3.960 -0.002 0.000 0.212 68 G HA3 0.064 4.023 3.960 -0.002 0.000 0.212 68 G C 0.984 175.913 174.900 0.048 0.000 2.038 68 G CA 0.048 45.208 45.100 0.101 0.000 0.728 68 G HN 0.057 nan 8.290 nan 0.000 0.784 69 L N 1.133 122.380 121.223 0.040 0.000 2.043 69 L HA -0.014 4.325 4.340 -0.002 0.000 0.212 69 L C 1.536 178.398 176.870 -0.012 0.000 1.075 69 L CA 2.030 56.880 54.840 0.017 0.000 0.752 69 L CB -0.652 41.417 42.059 0.018 0.000 0.891 69 L HN 0.378 nan 8.230 nan 0.000 0.432 70 N N -0.803 117.877 118.700 -0.034 0.000 2.279 70 N HA -0.002 4.737 4.740 -0.002 0.000 0.226 70 N C 1.056 176.518 175.510 -0.081 0.000 1.126 70 N CA 0.134 53.147 53.050 -0.062 0.000 0.846 70 N CB 0.184 38.620 38.487 -0.086 0.000 1.050 70 N HN 0.500 nan 8.380 nan 0.000 0.502 71 K N 0.987 121.351 120.400 -0.061 0.000 2.283 71 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 71 K C 0.942 177.503 176.600 -0.065 0.000 1.048 71 K CA 1.293 57.534 56.287 -0.077 0.000 0.948 71 K CB 0.040 32.527 32.500 -0.021 0.000 0.742 71 K HN 0.156 nan 8.250 nan 0.000 0.458 72 D N 1.214 121.584 120.400 -0.050 0.000 2.363 72 D HA -0.065 4.574 4.640 -0.002 0.000 0.220 72 D C 0.594 176.855 176.300 -0.065 0.000 0.994 72 D CA 0.170 54.145 54.000 -0.041 0.000 0.890 72 D CB -0.068 40.716 40.800 -0.026 0.000 0.906 72 D HN 0.245 nan 8.370 nan 0.000 0.530 73 L N 0.584 121.746 121.223 -0.103 0.000 2.312 73 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 73 L C 1.276 177.993 176.870 -0.255 0.000 1.070 73 L CA -0.580 54.172 54.840 -0.146 0.000 0.805 73 L CB 1.880 43.853 42.059 -0.143 0.000 1.174 73 L HN -0.022 nan 8.230 nan 0.000 0.434 74 G N 1.163 109.810 108.800 -0.256 0.000 3.392 74 G HA2 0.307 4.266 3.960 -0.002 0.000 0.188 74 G HA3 0.307 4.266 3.960 -0.002 0.000 0.188 74 G C -0.126 174.326 174.900 -0.746 0.000 1.485 74 G CA -0.072 44.796 45.100 -0.387 0.000 0.943 74 G HN 0.475 nan 8.290 nan 0.000 0.627 75 F N 1.100 121.066 119.950 0.026 0.000 2.772 75 F HA 0.300 4.826 4.527 -0.002 0.000 0.316 75 F C 1.430 177.250 175.800 0.034 0.000 1.114 75 F CA -0.399 57.621 58.000 0.034 0.000 1.191 75 F CB 0.580 39.596 39.000 0.026 0.000 1.065 75 F HN 0.269 nan 8.300 nan 0.000 0.534 76 S N -0.536 115.232 115.700 0.113 0.000 2.596 76 S HA 0.026 4.495 4.470 -0.002 0.000 0.260 76 S C 1.363 176.006 174.600 0.072 0.000 1.336 76 S CA -0.237 58.014 58.200 0.084 0.000 0.993 76 S CB 1.105 64.332 63.200 0.046 0.000 0.923 76 S HN 0.286 nan 8.310 nan 0.000 0.567 77 E N 1.180 121.414 120.200 0.058 0.000 2.150 77 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 77 E C 2.000 178.621 176.600 0.035 0.000 0.985 77 E CA 1.579 58.008 56.400 0.050 0.000 0.814 77 E CB -0.878 28.837 29.700 0.024 0.000 0.752 77 E HN 0.774 nan 8.360 nan 0.000 0.466 78 A N 0.598 123.431 122.820 0.021 0.000 1.933 78 A HA -0.169 4.151 4.320 -0.002 0.000 0.218 78 A C 1.844 179.434 177.584 0.009 0.000 1.175 78 A CA 1.801 53.845 52.037 0.012 0.000 0.628 78 A CB -0.583 18.419 19.000 0.004 0.000 0.814 78 A HN 0.247 nan 8.150 nan 0.000 0.444 79 D N -0.927 119.473 120.400 -0.000 0.000 2.144 79 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 79 D C 2.073 178.365 176.300 -0.012 0.000 0.978 79 D CA 0.929 54.911 54.000 -0.030 0.000 0.833 79 D CB -0.285 40.466 40.800 -0.081 0.000 0.961 79 D HN 0.472 nan 8.370 nan 0.000 0.470 80 R N 0.557 121.074 120.500 0.028 0.000 2.073 80 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 80 R C 1.637 178.009 176.300 0.121 0.000 1.134 80 R CA 1.120 57.276 56.100 0.094 0.000 0.952 80 R CB 0.043 30.426 30.300 0.138 0.000 0.850 80 R HN 0.086 nan 8.270 nan 0.000 0.433 81 N N 0.721 119.472 118.700 0.085 0.000 2.120 81 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 81 N C 1.621 177.167 175.510 0.060 0.000 1.024 81 N CA 1.343 54.438 53.050 0.075 0.000 0.852 81 N CB -0.259 38.252 38.487 0.040 0.000 1.003 81 N HN 0.302 nan 8.380 nan 0.000 0.424 82 E N 1.278 121.499 120.200 0.034 0.000 2.106 82 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 82 E C 1.549 178.156 176.600 0.012 0.000 0.984 82 E CA 1.003 57.412 56.400 0.014 0.000 0.806 82 E CB -0.232 29.464 29.700 -0.006 0.000 0.750 82 E HN 0.238 nan 8.360 nan 0.000 0.458 83 N N 0.092 118.809 118.700 0.027 0.000 2.069 83 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 83 N C 1.929 177.423 175.510 -0.027 0.000 1.031 83 N CA 1.681 54.730 53.050 -0.001 0.000 0.852 83 N CB -0.186 38.390 38.487 0.148 0.000 1.018 83 N HN 0.287 nan 8.380 nan 0.000 0.423 84 I N 0.904 121.548 120.570 0.123 0.000 2.315 84 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 84 I C 2.702 178.902 176.117 0.139 0.000 1.117 84 I CA 0.693 62.117 61.300 0.207 0.000 1.404 84 I CB -0.167 37.997 38.000 0.274 0.000 1.071 84 I HN 0.107 nan 8.210 nan 0.000 0.419 85 R N 1.189 121.733 120.500 0.073 0.000 2.073 85 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 85 R C 2.491 178.818 176.300 0.045 0.000 1.134 85 R CA 1.474 57.603 56.100 0.048 0.000 0.952 85 R CB -0.095 30.217 30.300 0.020 0.000 0.850 85 R HN 0.277 nan 8.270 nan 0.000 0.433 86 R N 0.070 120.578 120.500 0.013 0.000 2.081 86 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 86 R C 2.383 178.694 176.300 0.018 0.000 1.131 86 R CA 1.591 57.692 56.100 0.003 0.000 0.960 86 R CB -0.393 29.891 30.300 -0.028 0.000 0.856 86 R HN 0.303 nan 8.270 nan 0.000 0.436 87 I N 0.745 121.300 120.570 -0.024 0.000 2.286 87 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 87 I C 2.610 178.841 176.117 0.190 0.000 1.115 87 I CA 1.185 62.472 61.300 -0.021 0.000 1.392 87 I CB -0.341 37.514 38.000 -0.242 0.000 1.065 87 I HN 0.183 nan 8.210 nan 0.000 0.418 88 A N 0.242 123.240 122.820 0.296 0.000 1.898 88 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 88 A C 2.242 179.984 177.584 0.262 0.000 1.181 88 A CA 1.372 53.664 52.037 0.425 0.000 0.620 88 A CB -0.368 18.807 19.000 0.292 0.000 0.819 88 A HN 0.326 nan 8.150 nan 0.000 0.442 89 E N -0.153 120.124 120.200 0.128 0.000 2.150 89 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 89 E C 2.154 178.807 176.600 0.088 0.000 0.985 89 E CA 1.135 57.568 56.400 0.054 0.000 0.814 89 E CB -0.377 29.337 29.700 0.022 0.000 0.752 89 E HN 0.409 nan 8.360 nan 0.000 0.466 90 V N 1.519 121.517 119.914 0.140 0.000 2.379 90 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 90 V C 2.452 178.752 176.094 0.344 0.000 1.044 90 V CA 1.631 64.055 62.300 0.207 0.000 1.036 90 V CB -0.752 31.193 31.823 0.203 0.000 0.664 90 V HN 0.224 nan 8.190 nan 0.000 0.453 91 A N -0.123 122.897 122.820 0.334 0.000 1.908 91 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 91 A C 2.345 180.175 177.584 0.409 0.000 1.181 91 A CA 2.335 54.617 52.037 0.408 0.000 0.627 91 A CB -0.535 18.755 19.000 0.483 0.000 0.818 91 A HN 0.515 nan 8.150 nan 0.000 0.445 92 K N -0.360 120.170 120.400 0.218 0.000 2.097 92 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 92 K C 1.862 178.482 176.600 0.034 0.000 1.049 92 K CA 1.283 57.537 56.287 -0.055 0.000 0.933 92 K CB -0.293 31.969 32.500 -0.396 0.000 0.717 92 K HN 0.508 nan 8.250 nan 0.000 0.442 93 L N -0.131 121.127 121.223 0.058 0.000 2.056 93 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 93 L C 2.251 179.092 176.870 -0.049 0.000 1.078 93 L CA 1.127 55.953 54.840 -0.023 0.000 0.749 93 L CB -0.427 41.589 42.059 -0.072 0.000 0.901 93 L HN 0.115 nan 8.230 nan 0.000 0.433 94 F N 0.095 120.071 119.950 0.044 0.000 2.134 94 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 94 F C 2.601 178.429 175.800 0.046 0.000 1.097 94 F CA 1.376 59.404 58.000 0.047 0.000 1.264 94 F CB -0.615 38.461 39.000 0.126 0.000 1.001 94 F HN 0.013 nan 8.300 nan 0.000 0.479 95 A N -0.396 122.575 122.820 0.251 0.000 1.902 95 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 95 A C 1.860 179.491 177.584 0.078 0.000 1.181 95 A CA 2.099 54.240 52.037 0.172 0.000 0.623 95 A CB -1.096 18.037 19.000 0.222 0.000 0.818 95 A HN 0.382 nan 8.150 nan 0.000 0.443 96 D N 0.032 120.453 120.400 0.037 0.000 2.182 96 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 96 D C 1.976 178.254 176.300 -0.038 0.000 0.986 96 D CA 1.683 55.677 54.000 -0.011 0.000 0.847 96 D CB -0.046 40.730 40.800 -0.039 0.000 0.942 96 D HN 0.490 nan 8.370 nan 0.000 0.467 97 S N -1.048 114.611 115.700 -0.068 0.000 2.631 97 S HA 0.034 4.503 4.470 -0.002 0.000 0.217 97 S C 0.335 174.889 174.600 -0.078 0.000 0.958 97 S CA 0.016 58.147 58.200 -0.115 0.000 0.920 97 S CB -0.503 62.561 63.200 -0.226 0.000 0.776 97 S HN 0.291 nan 8.310 nan 0.000 0.517 98 N N 0.586 119.277 118.700 -0.015 0.000 2.780 98 N HA -0.150 4.589 4.740 -0.002 0.000 0.247 98 N C -0.626 174.916 175.510 0.055 0.000 1.076 98 N CA 0.971 54.033 53.050 0.020 0.000 0.688 98 N CB -1.697 36.797 38.487 0.012 0.000 0.957 98 N HN 0.550 nan 8.380 nan 0.000 0.551 99 S N -0.479 115.288 115.700 0.111 0.000 2.648 99 S HA 0.763 5.232 4.470 -0.002 0.000 0.305 99 S C -0.315 174.435 174.600 0.249 0.000 1.094 99 S CA -0.853 57.504 58.200 0.262 0.000 0.983 99 S CB 1.116 64.565 63.200 0.415 0.000 1.101 99 S HN 0.235 nan 8.310 nan 0.000 0.514 100 I N 3.112 123.829 120.570 0.245 0.000 2.306 100 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 100 I C 0.468 176.665 176.117 0.133 0.000 1.036 100 I CA -0.528 60.858 61.300 0.143 0.000 1.221 100 I CB 0.989 39.045 38.000 0.093 0.000 1.385 100 I HN 0.698 nan 8.210 nan 0.000 0.472 101 A N 8.145 131.043 122.820 0.130 0.000 2.363 101 A HA 0.741 5.060 4.320 -0.002 0.000 0.270 101 A C -0.356 177.210 177.584 -0.030 0.000 1.121 101 A CA -0.087 51.978 52.037 0.046 0.000 0.800 101 A CB 0.296 19.388 19.000 0.154 0.000 1.052 101 A HN 0.703 nan 8.150 nan 0.000 0.493 102 I N 1.050 121.544 120.570 -0.128 0.000 2.582 102 I HA 0.589 4.758 4.170 -0.002 0.000 0.292 102 I C -0.012 175.960 176.117 -0.242 0.000 1.066 102 I CA -0.212 60.994 61.300 -0.157 0.000 1.053 102 I CB 2.689 40.601 38.000 -0.146 0.000 1.241 102 I HN 0.659 nan 8.210 nan 0.000 0.421 103 T N 2.016 116.388 114.554 -0.303 0.000 2.942 103 T HA 0.385 4.734 4.350 -0.002 0.000 0.327 103 T C -0.430 173.976 174.700 -0.489 0.000 1.360 103 T CA -0.434 61.414 62.100 -0.420 0.000 1.055 103 T CB 1.345 69.861 68.868 -0.587 0.000 1.261 103 T HN 0.643 nan 8.240 nan 0.000 0.485 104 S N 2.778 118.267 115.700 -0.351 0.000 2.809 104 S HA 0.368 4.837 4.470 -0.002 0.000 0.248 104 S C -0.106 174.380 174.600 -0.190 0.000 1.071 104 S CA -0.561 57.481 58.200 -0.263 0.000 1.059 104 S CB -0.496 62.617 63.200 -0.146 0.000 0.923 104 S HN 0.571 nan 8.310 nan 0.000 0.516 105 F N 2.861 122.550 119.950 -0.435 0.000 2.607 105 F HA 0.282 4.808 4.527 -0.002 0.000 0.374 105 F C 0.587 176.380 175.800 -0.012 0.000 1.104 105 F CA -1.307 56.565 58.000 -0.214 0.000 1.296 105 F CB 0.294 39.148 39.000 -0.242 0.000 1.085 105 F HN 0.367 nan 8.300 nan 0.000 0.584 106 I N 5.602 125.823 120.570 -0.581 0.000 2.906 106 I HA 0.001 4.170 4.170 -0.002 0.000 0.302 106 I C -0.414 175.741 176.117 0.064 0.000 1.220 106 I CA 0.978 62.118 61.300 -0.267 0.000 1.441 106 I CB 0.013 37.786 38.000 -0.377 0.000 1.336 106 I HN 0.709 nan 8.210 nan 0.000 0.565 107 S N 6.386 122.197 115.700 0.185 0.000 2.828 107 S HA 0.248 4.718 4.470 -0.002 0.000 0.149 107 S C -1.770 172.887 174.600 0.095 0.000 0.924 107 S CA -0.747 57.609 58.200 0.260 0.000 1.044 107 S CB 0.605 64.132 63.200 0.546 0.000 1.595 107 S HN 0.573 nan 8.310 nan 0.000 0.454 108 P HA -0.075 nan 4.420 nan 0.000 0.218 108 P C -0.113 176.757 177.300 -0.716 0.000 1.148 108 P CA 1.112 63.961 63.100 -0.417 0.000 0.822 108 P CB -0.209 31.061 31.700 -0.718 0.000 0.784 109 Y N -1.163 119.111 120.300 -0.043 0.000 2.376 109 Y HA 0.369 4.918 4.550 -0.001 0.000 0.325 109 Y C 2.256 178.075 175.900 -0.134 0.000 1.199 109 Y CA -0.906 57.126 58.100 -0.113 0.000 1.206 109 Y CB 0.690 39.113 38.460 -0.061 0.000 1.229 109 Y HN -0.356 nan 8.280 nan 0.000 0.480 110 R N 0.858 121.341 120.500 -0.029 0.000 2.096 110 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 110 R C 1.840 178.105 176.300 -0.059 0.000 1.127 110 R CA 2.021 58.068 56.100 -0.088 0.000 0.968 110 R CB -0.105 30.136 30.300 -0.098 0.000 0.861 110 R HN 0.719 nan 8.270 nan 0.000 0.440 111 K N 0.334 120.733 120.400 -0.001 0.000 2.209 111 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 111 K C 1.217 177.791 176.600 -0.043 0.000 1.048 111 K CA 1.861 58.130 56.287 -0.030 0.000 0.940 111 K CB -0.098 32.391 32.500 -0.019 0.000 0.729 111 K HN 0.043 nan 8.250 nan 0.000 0.451 112 D N 1.290 121.700 120.400 0.016 0.000 2.084 112 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 112 D C 2.024 178.199 176.300 -0.207 0.000 0.990 112 D CA 1.373 55.370 54.000 -0.005 0.000 0.826 112 D CB -0.177 40.693 40.800 0.115 0.000 0.971 112 D HN 0.206 nan 8.370 nan 0.000 0.453 113 R N 0.669 121.007 120.500 -0.269 0.000 2.092 113 R HA -0.052 4.287 4.340 -0.002 0.000 0.231 113 R C 1.773 177.790 176.300 -0.472 0.000 1.119 113 R CA 0.977 56.770 56.100 -0.511 0.000 0.970 113 R CB -0.208 29.889 30.300 -0.338 0.000 0.864 113 R HN 0.137 nan 8.270 nan 0.000 0.440 114 D N -0.444 119.780 120.400 -0.294 0.000 2.149 114 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 114 D C 1.641 177.760 176.300 -0.303 0.000 0.990 114 D CA 1.546 55.383 54.000 -0.272 0.000 0.839 114 D CB -0.340 40.364 40.800 -0.161 0.000 0.948 114 D HN 0.174 nan 8.370 nan 0.000 0.460 115 T N 0.539 114.942 114.554 -0.252 0.000 2.746 115 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 115 T C 2.003 176.535 174.700 -0.280 0.000 1.039 115 T CA 1.523 63.498 62.100 -0.208 0.000 1.142 115 T CB -0.273 68.517 68.868 -0.131 0.000 0.866 115 T HN 0.207 nan 8.240 nan 0.000 0.444 116 A N 1.564 124.127 122.820 -0.429 0.000 1.902 116 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 116 A C 2.281 179.455 177.584 -0.682 0.000 1.181 116 A CA 1.794 53.564 52.037 -0.444 0.000 0.623 116 A CB -0.593 18.008 19.000 -0.666 0.000 0.818 116 A HN 0.425 nan 8.150 nan 0.000 0.443 117 R N -0.504 119.254 120.500 -1.236 0.000 2.083 117 R HA -0.230 4.109 4.340 -0.002 0.000 0.237 117 R C 2.459 178.493 176.300 -0.444 0.000 1.137 117 R CA 2.007 57.339 56.100 -1.280 0.000 0.951 117 R CB -0.374 29.407 30.300 -0.865 0.000 0.851 117 R HN 0.717 nan 8.270 nan 0.000 0.434 118 Q N 0.378 119.990 119.800 -0.313 0.000 2.135 118 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 118 Q C 2.134 178.075 176.000 -0.098 0.000 0.981 118 Q CA 1.675 57.383 55.803 -0.157 0.000 0.856 118 Q CB -0.060 28.598 28.738 -0.133 0.000 0.902 118 Q HN 0.464 nan 8.270 nan 0.000 0.425 119 L N -0.723 120.443 121.223 -0.095 0.000 2.093 119 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 119 L C 2.160 178.984 176.870 -0.077 0.000 1.085 119 L CA 1.196 55.994 54.840 -0.070 0.000 0.755 119 L CB -0.539 41.482 42.059 -0.064 0.000 0.904 119 L HN 0.301 nan 8.230 nan 0.000 0.435 120 H N 0.016 119.042 119.070 -0.072 0.000 2.389 120 H HA -0.113 4.442 4.556 -0.002 0.000 0.299 120 H C 2.199 177.534 175.328 0.012 0.000 1.081 120 H CA 1.311 57.369 56.048 0.016 0.000 1.345 120 H CB 0.069 29.895 29.762 0.107 0.000 1.393 120 H HN 0.334 nan 8.280 nan 0.000 0.520 121 E N 0.135 120.386 120.200 0.085 0.000 2.150 121 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 121 E C 0.266 176.879 176.600 0.021 0.000 0.985 121 E CA 0.269 56.701 56.400 0.053 0.000 0.814 121 E CB 0.211 29.924 29.700 0.022 0.000 0.752 121 E HN 0.056 nan 8.360 nan 0.000 0.466 122 V N 2.251 122.162 119.914 -0.005 0.000 2.509 122 V HA -0.017 4.102 4.120 -0.002 0.000 0.297 122 V C 0.507 176.594 176.094 -0.011 0.000 1.014 122 V CA 0.083 62.374 62.300 -0.015 0.000 1.127 122 V CB 0.226 32.029 31.823 -0.032 0.000 0.925 122 V HN 0.218 nan 8.190 nan 0.000 0.480 123 A N 5.599 128.416 122.820 -0.004 0.000 2.409 123 A HA 0.579 4.898 4.320 -0.002 0.000 0.246 123 A C 0.579 178.156 177.584 -0.012 0.000 1.099 123 A CA 0.486 52.522 52.037 -0.001 0.000 0.789 123 A CB 0.216 19.218 19.000 0.003 0.000 1.053 123 A HN 1.090 nan 8.150 nan 0.000 0.503 124 T N -3.184 111.365 114.554 -0.009 0.000 2.906 124 T HA 0.600 4.949 4.350 -0.002 0.000 0.295 124 T C -2.658 172.035 174.700 -0.011 0.000 1.075 124 T CA -1.547 60.544 62.100 -0.016 0.000 1.005 124 T CB 1.595 70.449 68.868 -0.023 0.000 1.136 124 T HN 0.220 nan 8.240 nan 0.000 0.498 125 P HA 0.126 nan 4.420 nan 0.000 0.234 125 P C 1.352 178.647 177.300 -0.008 0.000 1.162 125 P CA 0.523 63.617 63.100 -0.010 0.000 0.759 125 P CB -0.368 31.324 31.700 -0.013 0.000 0.813 126 G N -2.035 106.759 108.800 -0.009 0.000 2.920 126 G HA2 0.334 4.293 3.960 -0.002 0.000 0.208 126 G HA3 0.334 4.293 3.960 -0.002 0.000 0.208 126 G C 0.510 175.411 174.900 0.002 0.000 1.159 126 G CA 0.830 45.927 45.100 -0.006 0.000 0.784 126 G HN 0.485 nan 8.290 nan 0.000 0.535 127 E N -2.978 117.225 120.200 0.004 0.000 1.729 127 E HA 0.567 4.916 4.350 -0.002 0.000 0.220 127 E C 0.016 176.621 176.600 0.009 0.000 1.866 127 E CA 0.432 56.838 56.400 0.010 0.000 1.096 127 E CB -0.634 29.076 29.700 0.017 0.000 1.402 127 E HN 0.573 nan 8.360 nan 0.000 0.619 128 E N -0.743 119.466 120.200 0.014 0.000 2.583 128 E HA 0.519 4.868 4.350 -0.002 0.000 0.213 128 E C 0.605 177.217 176.600 0.019 0.000 0.989 128 E CA 0.882 57.290 56.400 0.013 0.000 0.991 128 E CB 0.824 30.532 29.700 0.013 0.000 1.040 128 E HN 0.787 nan 8.360 nan 0.000 0.481 129 T N -1.504 113.064 114.554 0.024 0.000 2.916 129 T HA 0.627 4.976 4.350 -0.002 0.000 0.292 129 T C 0.700 175.422 174.700 0.036 0.000 1.064 129 T CA 0.160 62.280 62.100 0.034 0.000 1.011 129 T CB 1.393 70.288 68.868 0.045 0.000 1.152 129 T HN 0.333 nan 8.240 nan 0.000 0.510 130 G N 1.162 109.991 108.800 0.049 0.000 2.531 130 G HA2 0.637 4.596 3.960 -0.002 0.000 0.253 130 G HA3 0.637 4.596 3.960 -0.002 0.000 0.253 130 G C -1.018 173.931 174.900 0.082 0.000 1.439 130 G CA -0.597 44.538 45.100 0.057 0.000 1.056 130 G HN 0.714 nan 8.290 nan 0.000 0.555 131 L N 0.416 121.714 121.223 0.124 0.000 2.362 131 L HA 0.366 4.705 4.340 -0.002 0.000 0.271 131 L C -2.306 174.693 176.870 0.216 0.000 1.002 131 L CA -1.848 53.082 54.840 0.151 0.000 0.818 131 L CB 2.727 44.882 42.059 0.160 0.000 1.298 131 L HN 0.258 nan 8.230 nan 0.000 0.420 132 P HA -0.002 nan 4.420 nan 0.000 0.264 132 P C -1.225 176.170 177.300 0.157 0.000 1.193 132 P CA 0.250 63.418 63.100 0.112 0.000 0.763 132 P CB 0.180 31.799 31.700 -0.134 0.000 0.810 133 F N 4.520 124.475 119.950 0.008 0.000 2.427 133 F HA 0.426 4.953 4.527 -0.001 0.000 0.348 133 F C -0.983 174.828 175.800 0.019 0.000 1.125 133 F CA -0.838 57.103 58.000 -0.098 0.000 0.989 133 F CB 1.205 40.113 39.000 -0.153 0.000 1.165 133 F HN -0.035 nan 8.300 nan 0.000 0.442 134 V N 6.122 125.798 119.914 -0.397 0.000 2.293 134 V HA 0.237 4.356 4.120 -0.002 0.000 0.275 134 V C -0.254 175.632 176.094 -0.346 0.000 1.021 134 V CA -0.763 61.425 62.300 -0.187 0.000 0.815 134 V CB 1.121 32.960 31.823 0.026 0.000 1.025 134 V HN 0.739 nan 8.190 nan 0.000 0.448 135 E N 4.060 124.120 120.200 -0.234 0.000 2.194 135 E HA 0.438 4.787 4.350 -0.002 0.000 0.284 135 E C -1.116 175.471 176.600 -0.023 0.000 1.035 135 E CA -0.388 55.948 56.400 -0.108 0.000 0.836 135 E CB 1.422 31.153 29.700 0.052 0.000 1.070 135 E HN 0.493 nan 8.360 nan 0.000 0.401 136 V N 6.249 126.186 119.914 0.038 0.000 2.328 136 V HA 0.071 4.190 4.120 -0.002 0.000 0.278 136 V C -0.640 175.564 176.094 0.183 0.000 1.021 136 V CA -0.813 61.529 62.300 0.069 0.000 0.838 136 V CB 0.473 32.322 31.823 0.043 0.000 0.999 136 V HN 0.601 nan 8.190 nan 0.000 0.447 137 Y N 5.968 126.276 120.300 0.014 0.000 2.486 137 Y HA 0.409 4.959 4.550 -0.001 0.000 0.348 137 Y C 0.036 175.975 175.900 0.065 0.000 1.000 137 Y CA -1.008 57.103 58.100 0.018 0.000 1.253 137 Y CB 1.102 39.486 38.460 -0.127 0.000 1.140 137 Y HN 0.392 nan 8.280 nan 0.000 0.526 138 V N 7.324 127.317 119.914 0.132 0.000 2.322 138 V HA 0.107 4.226 4.120 -0.002 0.000 0.258 138 V C -0.121 175.817 176.094 -0.260 0.000 1.074 138 V CA -0.604 61.659 62.300 -0.061 0.000 0.909 138 V CB 0.378 32.195 31.823 -0.010 0.000 1.090 138 V HN 0.634 nan 8.190 nan 0.000 0.486 139 D N 4.291 124.391 120.400 -0.501 0.000 2.232 139 D HA 0.526 5.165 4.640 -0.002 0.000 0.242 139 D C -0.296 175.888 176.300 -0.193 0.000 1.093 139 D CA -0.054 53.602 54.000 -0.574 0.000 0.845 139 D CB 1.909 42.254 40.800 -0.758 0.000 1.124 139 D HN 0.430 nan 8.370 nan 0.000 0.467 140 V N 1.292 121.140 119.914 -0.110 0.000 3.001 140 V HA 0.759 4.878 4.120 -0.002 0.000 0.314 140 V C -2.628 173.442 176.094 -0.040 0.000 1.099 140 V CA -2.266 60.011 62.300 -0.038 0.000 0.989 140 V CB 1.327 33.143 31.823 -0.012 0.000 1.040 140 V HN 0.402 nan 8.190 nan 0.000 0.434 141 P HA 0.245 nan 4.420 nan 0.000 0.266 141 P C -0.149 177.114 177.300 -0.062 0.000 1.215 141 P CA -0.010 63.018 63.100 -0.120 0.000 0.763 141 P CB 0.615 32.141 31.700 -0.291 0.000 0.806 142 V N -0.254 119.641 119.914 -0.032 0.000 2.276 142 V HA 0.687 4.806 4.120 -0.002 0.000 0.249 142 V C 0.175 176.253 176.094 -0.027 0.000 1.160 142 V CA 0.003 62.297 62.300 -0.010 0.000 1.042 142 V CB -0.862 30.973 31.823 0.020 0.000 1.224 142 V HN 0.665 nan 8.190 nan 0.000 0.496 171 P HA 0.341 nan 4.420 nan 0.000 0.291 171 P C -0.505 176.827 177.300 0.053 0.000 1.340 171 P CA -0.178 62.991 63.100 0.114 0.000 0.799 171 P CB 0.308 32.075 31.700 0.112 0.000 0.917 172 Y N 2.650 122.906 120.300 -0.073 0.000 2.895 172 Y HA -0.099 4.450 4.550 -0.001 0.000 0.334 172 Y C 0.193 176.047 175.900 -0.076 0.000 1.261 172 Y CA 0.715 58.741 58.100 -0.124 0.000 1.560 172 Y CB 0.451 38.872 38.460 -0.064 0.000 1.253 172 Y HN 0.411 nan 8.280 nan 0.000 0.582 173 E N 5.078 124.676 120.200 -1.004 0.000 2.145 173 E HA 0.571 4.920 4.350 -0.002 0.000 0.270 173 E C -0.687 175.309 176.600 -1.007 0.000 0.906 173 E CA -0.873 55.115 56.400 -0.687 0.000 0.761 173 E CB 1.163 30.668 29.700 -0.325 0.000 1.116 173 E HN 0.775 nan 8.360 nan 0.000 0.408 174 A N 4.880 127.322 122.820 -0.630 0.000 2.386 174 A HA 0.364 4.683 4.320 -0.002 0.000 0.248 174 A C -2.030 175.231 177.584 -0.537 0.000 1.082 174 A CA -1.094 50.582 52.037 -0.601 0.000 0.789 174 A CB -0.120 18.636 19.000 -0.407 0.000 1.025 174 A HN 0.405 nan 8.150 nan 0.000 0.490 175 P HA 0.248 nan 4.420 nan 0.000 0.274 175 P C 0.405 177.544 177.300 -0.268 0.000 1.237 175 P CA 0.309 63.202 63.100 -0.345 0.000 0.793 175 P CB 1.365 32.907 31.700 -0.263 0.000 0.977 176 A N 2.008 124.732 122.820 -0.160 0.000 1.975 176 A HA -0.046 4.273 4.320 -0.002 0.000 0.215 176 A C 1.239 178.783 177.584 -0.067 0.000 1.170 176 A CA 1.234 53.210 52.037 -0.102 0.000 0.656 176 A CB -0.762 18.194 19.000 -0.072 0.000 0.821 176 A HN 0.645 nan 8.150 nan 0.000 0.449 177 N N -0.299 118.365 118.700 -0.060 0.000 2.666 177 N HA 0.215 4.954 4.740 -0.002 0.000 0.253 177 N C -3.053 172.448 175.510 -0.016 0.000 1.621 177 N CA -1.271 51.766 53.050 -0.022 0.000 0.785 177 N CB 0.888 39.372 38.487 -0.004 0.000 1.332 177 N HN 0.116 nan 8.380 nan 0.000 0.514 178 P HA 0.165 nan 4.420 nan 0.000 0.269 178 P C 0.208 177.481 177.300 -0.044 0.000 1.215 178 P CA 0.031 63.119 63.100 -0.019 0.000 0.780 178 P CB 1.381 33.083 31.700 0.003 0.000 0.898 179 E N 0.333 120.471 120.200 -0.103 0.000 2.150 179 E HA -0.005 4.344 4.350 -0.002 0.000 0.193 179 E C 0.252 176.579 176.600 -0.455 0.000 0.985 179 E CA 1.060 57.286 56.400 -0.291 0.000 0.814 179 E CB -0.112 29.375 29.700 -0.354 0.000 0.752 179 E HN 0.249 nan 8.360 nan 0.000 0.466 180 V N -0.122 119.642 119.914 -0.251 0.000 2.760 180 V HA 0.276 4.396 4.120 -0.002 0.000 0.309 180 V C -1.048 175.087 176.094 0.068 0.000 1.077 180 V CA -0.901 61.307 62.300 -0.152 0.000 0.910 180 V CB 1.863 33.591 31.823 -0.159 0.000 1.008 180 V HN 0.141 nan 8.190 nan 0.000 0.424 181 H N 3.036 122.098 119.070 -0.012 0.000 2.708 181 H HA 0.713 5.268 4.556 -0.001 0.000 0.320 181 H C -1.537 173.771 175.328 -0.032 0.000 0.991 181 H CA -0.612 55.451 56.048 0.026 0.000 1.243 181 H CB 1.750 31.547 29.762 0.060 0.000 1.446 181 H HN 0.486 nan 8.280 nan 0.000 0.502 182 V N 6.397 126.418 119.914 0.178 0.000 2.347 182 V HA 0.160 4.279 4.120 -0.002 0.000 0.280 182 V C -0.100 175.964 176.094 -0.049 0.000 1.021 182 V CA -0.725 61.583 62.300 0.013 0.000 0.847 182 V CB 1.331 33.160 31.823 0.010 0.000 0.990 182 V HN 0.744 nan 8.190 nan 0.000 0.444 183 K N 3.635 123.961 120.400 -0.125 0.000 2.244 183 K HA 0.250 4.569 4.320 -0.002 0.000 0.263 183 K C 0.223 176.800 176.600 -0.037 0.000 1.103 183 K CA -0.295 55.922 56.287 -0.117 0.000 0.966 183 K CB 0.094 32.500 32.500 -0.157 0.000 1.429 183 K HN 0.463 nan 8.250 nan 0.000 0.434 184 N N 2.902 121.585 118.700 -0.029 0.000 3.193 184 N HA -0.053 4.686 4.740 -0.002 0.000 0.312 184 N C -1.678 173.868 175.510 0.061 0.000 1.261 184 N CA 0.048 53.094 53.050 -0.007 0.000 1.208 184 N CB -0.171 38.299 38.487 -0.029 0.000 1.471 184 N HN 0.372 nan 8.380 nan 0.000 0.548 185 Y N 1.108 121.370 120.300 -0.063 0.000 2.326 185 Y HA 0.255 4.804 4.550 -0.001 0.000 0.329 185 Y C -0.226 175.648 175.900 -0.044 0.000 0.973 185 Y CA -0.900 57.169 58.100 -0.051 0.000 1.162 185 Y CB 0.825 39.256 38.460 -0.049 0.000 1.147 185 Y HN 0.211 nan 8.280 nan 0.000 0.456 186 E N 3.833 123.638 120.200 -0.659 0.000 2.269 186 E HA -0.254 4.095 4.350 -0.002 0.000 0.223 186 E C -1.495 174.978 176.600 -0.212 0.000 1.244 186 E CA 0.753 56.874 56.400 -0.465 0.000 0.713 186 E CB -1.048 28.325 29.700 -0.544 0.000 1.178 186 E HN 0.520 nan 8.360 nan 0.000 0.370 187 L N 0.058 121.192 121.223 -0.148 0.000 2.349 187 L HA 0.491 4.830 4.340 -0.002 0.000 0.278 187 L C -2.486 174.339 176.870 -0.075 0.000 0.996 187 L CA -1.800 52.988 54.840 -0.086 0.000 0.825 187 L CB 1.510 43.535 42.059 -0.057 0.000 1.243 187 L HN -0.253 nan 8.230 nan 0.000 0.412 188 P HA 0.054 nan 4.420 nan 0.000 0.265 188 P C 0.973 178.244 177.300 -0.048 0.000 1.193 188 P CA -0.252 62.814 63.100 -0.056 0.000 0.765 188 P CB 0.818 32.489 31.700 -0.048 0.000 0.823 189 V N 2.238 122.124 119.914 -0.047 0.000 2.380 189 V HA -0.326 3.793 4.120 -0.002 0.000 0.251 189 V C 2.864 178.938 176.094 -0.034 0.000 1.063 189 V CA 2.664 64.941 62.300 -0.039 0.000 1.055 189 V CB -1.816 29.984 31.823 -0.039 0.000 0.657 189 V HN 0.694 nan 8.190 nan 0.000 0.455 190 Q N -0.442 119.335 119.800 -0.038 0.000 2.170 190 Q HA -0.300 4.039 4.340 -0.002 0.000 0.203 190 Q C 1.858 177.843 176.000 -0.025 0.000 0.976 190 Q CA 2.031 57.813 55.803 -0.034 0.000 0.858 190 Q CB -0.628 28.086 28.738 -0.040 0.000 0.907 190 Q HN 0.764 nan 8.270 nan 0.000 0.433 191 D N -0.373 120.012 120.400 -0.026 0.000 2.194 191 D HA 0.107 4.746 4.640 -0.002 0.000 0.204 191 D C 2.184 178.477 176.300 -0.013 0.000 0.964 191 D CA 1.216 55.205 54.000 -0.019 0.000 0.846 191 D CB -0.289 40.497 40.800 -0.024 0.000 0.962 191 D HN 0.563 nan 8.370 nan 0.000 0.490 192 A N 1.071 123.880 122.820 -0.018 0.000 1.865 192 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 192 A C 2.529 180.113 177.584 0.001 0.000 1.191 192 A CA 1.382 53.411 52.037 -0.012 0.000 0.623 192 A CB -0.863 18.125 19.000 -0.020 0.000 0.826 192 A HN 0.135 nan 8.150 nan 0.000 0.444 193 V N 0.385 120.299 119.914 -0.001 0.000 2.427 193 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 193 V C 2.537 178.644 176.094 0.021 0.000 1.051 193 V CA 2.317 64.623 62.300 0.010 0.000 1.048 193 V CB -0.678 31.146 31.823 0.001 0.000 0.666 193 V HN 0.722 nan 8.190 nan 0.000 0.456 194 K N -0.079 120.328 120.400 0.013 0.000 2.147 194 K HA -0.268 4.051 4.320 -0.002 0.000 0.205 194 K C 2.241 178.863 176.600 0.037 0.000 1.049 194 K CA 1.805 58.105 56.287 0.021 0.000 0.936 194 K CB -0.121 32.384 32.500 0.009 0.000 0.722 194 K HN 0.537 nan 8.250 nan 0.000 0.446 195 Q N 0.559 120.379 119.800 0.034 0.000 2.050 195 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 195 Q C 2.061 178.113 176.000 0.087 0.000 0.980 195 Q CA 1.663 57.496 55.803 0.050 0.000 0.840 195 Q CB -0.050 28.706 28.738 0.030 0.000 0.898 195 Q HN 0.408 nan 8.270 nan 0.000 0.424 196 I N 0.414 121.031 120.570 0.078 0.000 2.179 196 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 196 I C 2.253 178.466 176.117 0.159 0.000 1.088 196 I CA 1.053 62.423 61.300 0.116 0.000 1.357 196 I CB -0.254 37.793 38.000 0.079 0.000 1.051 196 I HN 0.263 nan 8.210 nan 0.000 0.409 197 I N 0.670 121.303 120.570 0.105 0.000 2.226 197 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 197 I C 2.074 178.242 176.117 0.086 0.000 1.100 197 I CA 1.360 62.717 61.300 0.096 0.000 1.374 197 I CB -0.594 37.443 38.000 0.062 0.000 1.057 197 I HN 0.254 nan 8.210 nan 0.000 0.413 198 D N 0.299 120.744 120.400 0.076 0.000 2.123 198 D HA -0.260 4.379 4.640 -0.002 0.000 0.196 198 D C 1.915 178.250 176.300 0.057 0.000 0.992 198 D CA 1.405 55.436 54.000 0.052 0.000 0.833 198 D CB -0.505 40.326 40.800 0.051 0.000 0.954 198 D HN 0.410 nan 8.370 nan 0.000 0.455 199 Y N 1.440 121.752 120.300 0.021 0.000 2.224 199 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 199 Y C 2.094 177.996 175.900 0.005 0.000 1.146 199 Y CA 1.174 59.285 58.100 0.018 0.000 1.182 199 Y CB -0.325 38.161 38.460 0.044 0.000 0.983 199 Y HN -0.069 nan 8.280 nan 0.000 0.524 200 L N -0.218 121.000 121.223 -0.008 0.000 2.046 200 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 200 L C 2.161 178.902 176.870 -0.214 0.000 1.077 200 L CA 1.613 56.439 54.840 -0.024 0.000 0.747 200 L CB -0.698 41.477 42.059 0.194 0.000 0.896 200 L HN 0.202 nan 8.230 nan 0.000 0.432 201 D N -0.203 120.124 120.400 -0.122 0.000 2.144 201 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 201 D C 2.223 178.395 176.300 -0.214 0.000 0.984 201 D CA 2.066 55.991 54.000 -0.126 0.000 0.834 201 D CB -0.163 40.603 40.800 -0.056 0.000 0.955 201 D HN 0.419 nan 8.370 nan 0.000 0.465 202 T N -1.077 113.316 114.554 -0.269 0.000 2.929 202 T HA -0.111 4.239 4.350 -0.002 0.000 0.271 202 T C 1.488 175.944 174.700 -0.407 0.000 1.085 202 T CA 0.822 62.751 62.100 -0.285 0.000 1.125 202 T CB 0.078 68.797 68.868 -0.248 0.000 0.874 202 T HN -0.087 nan 8.240 nan 0.000 0.494 203 K N 0.649 120.652 120.400 -0.661 0.000 2.374 203 K HA 0.333 4.652 4.320 -0.002 0.000 0.196 203 K C 1.622 177.815 176.600 -0.678 0.000 1.023 203 K CA 0.576 56.366 56.287 -0.827 0.000 1.103 203 K CB 0.046 31.588 32.500 -1.597 0.000 0.848 203 K HN 0.570 nan 8.250 nan 0.000 0.528 204 G N 1.516 110.056 108.800 -0.434 0.000 2.147 204 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.244 204 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.244 204 G C 0.660 175.541 174.900 -0.031 0.000 1.005 204 G CA 0.351 45.340 45.100 -0.186 0.000 0.713 204 G HN 0.451 nan 8.290 nan 0.000 0.515 205 Y N -0.590 119.691 120.300 -0.032 0.000 2.439 205 Y HA 0.298 4.847 4.550 -0.002 0.000 0.292 205 Y C 1.794 177.705 175.900 0.017 0.000 1.130 205 Y CA 0.165 58.266 58.100 0.002 0.000 1.254 205 Y CB 0.152 38.617 38.460 0.008 0.000 1.000 205 Y HN 0.274 nan 8.280 nan 0.000 0.554 206 L N 0.719 122.037 121.223 0.157 0.000 2.303 206 L HA 0.436 4.775 4.340 -0.002 0.000 0.266 206 L C -2.316 174.594 176.870 0.066 0.000 1.011 206 L CA -2.336 52.567 54.840 0.105 0.000 0.818 206 L CB 1.387 43.498 42.059 0.086 0.000 1.326 206 L HN -0.231 nan 8.230 nan 0.000 0.435 207 P HA 0.290 nan 4.420 nan 0.000 0.284 207 P C -0.903 176.416 177.300 0.032 0.000 1.258 207 P CA -0.467 62.658 63.100 0.042 0.000 0.824 207 P CB 1.419 33.145 31.700 0.044 0.000 1.038 208 A N 1.596 124.429 122.820 0.022 0.000 2.507 208 A HA 0.432 4.751 4.320 -0.002 0.000 0.235 208 A C 0.922 178.517 177.584 0.018 0.000 1.070 208 A CA 0.289 52.335 52.037 0.015 0.000 0.768 208 A CB -0.556 18.450 19.000 0.010 0.000 1.011 208 A HN 0.825 nan 8.150 nan 0.000 0.502 209 K N 0.189 120.598 120.400 0.016 0.000 2.332 209 K HA 0.661 4.980 4.320 -0.002 0.000 0.246 209 K C 0.355 176.964 176.600 0.014 0.000 1.066 209 K CA 0.809 57.106 56.287 0.017 0.000 0.898 209 K CB -0.257 32.252 32.500 0.014 0.000 1.192 209 K HN 1.978 nan 8.250 nan 0.000 0.509 210 K N 0.000 120.408 120.400 0.013 0.000 2.780 210 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 210 K CA 0.000 56.294 56.287 0.011 0.000 0.838 210 K CB 0.000 32.508 32.500 0.014 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543