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 3cd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 R N 0.089 120.581 120.500 -0.013 0.000 2.720 2 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 2 R C 0.067 176.355 176.300 -0.020 0.000 0.991 2 R CA -0.925 55.169 56.100 -0.010 0.000 1.010 2 R CB 1.249 31.549 30.300 0.001 0.000 1.141 2 R HN 0.343 nan 8.270 nan 0.000 0.494 3 R N 2.318 122.806 120.500 -0.021 0.000 2.570 3 R HA 0.084 4.424 4.340 -0.000 0.000 0.277 3 R C 0.600 176.883 176.300 -0.029 0.000 1.039 3 R CA 0.015 56.094 56.100 -0.035 0.000 1.065 3 R CB -0.135 30.143 30.300 -0.037 0.000 0.964 3 R HN 0.573 nan 8.270 nan 0.000 0.428 4 I N -1.009 119.532 120.570 -0.048 0.000 3.079 4 I HA -0.012 4.158 4.170 -0.000 0.000 0.295 4 I C 1.654 177.761 176.117 -0.016 0.000 1.094 4 I CA -0.484 60.805 61.300 -0.019 0.000 1.295 4 I CB 0.513 38.472 38.000 -0.070 0.000 1.443 4 I HN 0.561 nan 8.210 nan 0.000 0.607 5 Q N 2.201 122.018 119.800 0.028 0.000 2.135 5 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 5 Q C 1.943 177.883 176.000 -0.101 0.000 0.981 5 Q CA 2.080 57.889 55.803 0.010 0.000 0.856 5 Q CB -0.370 28.415 28.738 0.079 0.000 0.902 5 Q HN 1.058 nan 8.270 nan 0.000 0.425 6 G N -0.098 108.657 108.800 -0.075 0.000 2.498 6 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 6 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 6 G C 1.080 175.881 174.900 -0.165 0.000 1.119 6 G CA 0.477 45.508 45.100 -0.114 0.000 0.766 6 G HN 0.406 nan 8.290 nan 0.000 0.552 7 Q N -0.724 118.983 119.800 -0.155 0.000 2.250 7 Q HA 0.112 4.452 4.340 -0.000 0.000 0.200 7 Q C 2.690 178.567 176.000 -0.205 0.000 0.941 7 Q CA 0.231 55.944 55.803 -0.149 0.000 0.872 7 Q CB 0.121 28.798 28.738 -0.102 0.000 0.965 7 Q HN 0.227 nan 8.270 nan 0.000 0.480 8 R N 0.522 120.860 120.500 -0.271 0.000 2.148 8 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 8 R C 2.031 177.861 176.300 -0.784 0.000 1.088 8 R CA 0.875 56.763 56.100 -0.353 0.000 0.985 8 R CB -0.007 30.178 30.300 -0.192 0.000 0.880 8 R HN 0.110 nan 8.270 nan 0.000 0.451 9 R N -0.839 119.058 120.500 -1.006 0.000 2.080 9 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 9 R C 2.231 178.279 176.300 -0.420 0.000 1.137 9 R CA 1.659 57.153 56.100 -1.010 0.000 0.943 9 R CB -0.747 29.241 30.300 -0.520 0.000 0.846 9 R HN 0.380 nan 8.270 nan 0.000 0.431 10 G N 0.618 109.260 108.800 -0.263 0.000 2.479 10 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 10 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 10 G C 1.291 176.137 174.900 -0.089 0.000 1.115 10 G CA 0.335 45.355 45.100 -0.133 0.000 0.757 10 G HN 0.298 nan 8.290 nan 0.000 0.560 11 R N -0.058 120.380 120.500 -0.104 0.000 2.237 11 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 11 R C 1.809 178.116 176.300 0.010 0.000 1.080 11 R CA 0.454 56.532 56.100 -0.037 0.000 0.995 11 R CB -0.202 30.084 30.300 -0.024 0.000 0.875 11 R HN 0.362 nan 8.270 nan 0.000 0.462 12 G N 2.206 111.021 108.800 0.024 0.000 2.295 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.287 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.287 12 G C 0.294 175.269 174.900 0.125 0.000 1.055 12 G CA 0.580 45.729 45.100 0.082 0.000 0.922 12 G HN 0.466 nan 8.290 nan 0.000 0.503 13 T N -2.934 111.747 114.554 0.213 0.000 2.754 13 T HA 0.597 4.947 4.350 -0.000 0.000 0.286 13 T C 1.674 176.451 174.700 0.128 0.000 0.997 13 T CA 0.695 62.898 62.100 0.171 0.000 0.982 13 T CB 1.529 70.516 68.868 0.198 0.000 1.027 13 T HN 0.763 nan 8.240 nan 0.000 0.529 14 S N 0.207 115.934 115.700 0.045 0.000 2.380 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 14 S C 2.035 176.598 174.600 -0.061 0.000 1.043 14 S CA 2.212 60.408 58.200 -0.006 0.000 1.038 14 S CB -1.444 61.743 63.200 -0.023 0.000 0.872 14 S HN 0.842 nan 8.310 nan 0.000 0.456 15 T N 0.499 114.952 114.554 -0.168 0.000 2.881 15 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 15 T C 1.012 175.392 174.700 -0.534 0.000 1.068 15 T CA 1.375 63.227 62.100 -0.414 0.000 1.131 15 T CB -0.357 68.115 68.868 -0.660 0.000 0.871 15 T HN 0.552 nan 8.240 nan 0.000 0.479 16 F N 0.214 120.174 119.950 0.016 0.000 2.721 16 F HA 0.348 4.875 4.527 -0.000 0.000 0.301 16 F C 1.364 177.174 175.800 0.016 0.000 1.096 16 F CA -0.553 57.459 58.000 0.019 0.000 1.308 16 F CB 0.196 39.205 39.000 0.016 0.000 1.086 16 F HN -0.233 nan 8.300 nan 0.000 0.587 17 R N 0.835 121.410 120.500 0.124 0.000 2.577 17 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 17 R C -0.046 176.270 176.300 0.026 0.000 1.084 17 R CA -0.424 55.719 56.100 0.072 0.000 1.163 17 R CB 0.777 31.104 30.300 0.044 0.000 1.100 17 R HN 0.060 nan 8.270 nan 0.000 0.547 18 A N 2.652 125.468 122.820 -0.005 0.000 2.310 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.299 18 A C -1.998 175.446 177.584 -0.233 0.000 1.147 18 A CA -1.562 50.425 52.037 -0.082 0.000 0.818 18 A CB 0.362 19.341 19.000 -0.036 0.000 1.096 18 A HN 0.508 nan 8.150 nan 0.000 0.495 19 P HA 0.082 nan 4.420 nan 0.000 0.235 19 P C 0.500 177.343 177.300 -0.763 0.000 1.765 19 P CA 0.084 62.960 63.100 -0.373 0.000 1.034 19 P CB 0.017 31.542 31.700 -0.292 0.000 1.984 20 S N 1.349 116.712 115.700 -0.562 0.000 2.387 20 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 20 S C 1.771 176.232 174.600 -0.231 0.000 1.035 20 S CA 1.488 59.399 58.200 -0.482 0.000 1.014 20 S CB -1.015 62.089 63.200 -0.160 0.000 0.836 20 S HN 0.644 nan 8.310 nan 0.000 0.466 21 H N 0.826 119.795 119.070 -0.169 0.000 2.545 21 H HA 0.131 4.687 4.556 -0.000 0.000 0.282 21 H C 1.375 176.684 175.328 -0.032 0.000 1.020 21 H CA 0.790 56.795 56.048 -0.071 0.000 1.243 21 H CB -0.273 29.456 29.762 -0.056 0.000 1.377 21 H HN 0.361 nan 8.280 nan 0.000 0.581 22 R N -0.184 120.024 120.500 -0.486 0.000 2.397 22 R HA 0.173 4.513 4.340 -0.000 0.000 0.241 22 R C -0.275 176.076 176.300 0.084 0.000 0.914 22 R CA -0.217 55.739 56.100 -0.240 0.000 1.071 22 R CB 0.542 30.645 30.300 -0.328 0.000 1.116 22 R HN 0.328 nan 8.270 nan 0.000 0.524 23 Y N 1.096 121.332 120.300 -0.106 0.000 2.313 23 Y HA 0.128 4.678 4.550 -0.000 0.000 0.332 23 Y C 1.386 177.260 175.900 -0.043 0.000 1.071 23 Y CA -0.745 57.316 58.100 -0.066 0.000 1.169 23 Y CB 1.485 39.914 38.460 -0.052 0.000 1.192 23 Y HN -0.148 nan 8.280 nan 0.000 0.487 24 K N 2.721 123.172 120.400 0.085 0.000 1.967 24 K HA 0.034 4.354 4.320 -0.000 0.000 0.212 24 K C 0.198 176.814 176.600 0.026 0.000 1.044 24 K CA 1.132 57.438 56.287 0.031 0.000 0.942 24 K CB 0.029 32.522 32.500 -0.012 0.000 0.726 24 K HN 0.641 nan 8.250 nan 0.000 0.440 25 A N 0.927 123.746 122.820 -0.002 0.000 2.572 25 A HA 0.266 4.586 4.320 -0.000 0.000 0.295 25 A C -1.802 175.773 177.584 -0.016 0.000 1.072 25 A CA -0.679 51.358 52.037 -0.000 0.000 0.691 25 A CB 1.660 20.658 19.000 -0.004 0.000 1.291 25 A HN 0.191 nan 8.150 nan 0.000 0.404 26 D N 1.790 122.187 120.400 -0.005 0.000 2.500 26 D HA 0.387 5.027 4.640 -0.000 0.000 0.219 26 D C -0.325 175.953 176.300 -0.036 0.000 1.137 26 D CA -0.113 53.877 54.000 -0.018 0.000 0.946 26 D CB -0.269 40.529 40.800 -0.003 0.000 1.022 26 D HN 0.406 nan 8.370 nan 0.000 0.518 27 L N 3.572 124.762 121.223 -0.055 0.000 2.737 27 L HA 0.100 4.440 4.340 -0.000 0.000 0.288 27 L C 0.612 177.415 176.870 -0.112 0.000 1.185 27 L CA 0.533 55.334 54.840 -0.065 0.000 1.127 27 L CB -0.434 41.583 42.059 -0.070 0.000 1.432 27 L HN 0.306 nan 8.230 nan 0.000 0.449 28 E N 1.288 121.433 120.200 -0.091 0.000 2.244 28 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 28 E C -0.600 175.956 176.600 -0.074 0.000 0.914 28 E CA -1.111 55.204 56.400 -0.141 0.000 0.794 28 E CB 1.700 31.350 29.700 -0.083 0.000 1.210 28 E HN 0.349 nan 8.360 nan 0.000 0.414 29 H N 1.393 120.459 119.070 -0.007 0.000 2.771 29 H HA 0.082 4.638 4.556 -0.000 0.000 0.364 29 H C 0.270 175.583 175.328 -0.026 0.000 1.133 29 H CA 0.374 56.420 56.048 -0.003 0.000 1.423 29 H CB 0.453 30.210 29.762 -0.008 0.000 1.425 29 H HN 0.201 nan 8.280 nan 0.000 0.606 30 R N 1.779 122.334 120.500 0.093 0.000 2.543 30 R HA 0.063 4.403 4.340 -0.000 0.000 0.277 30 R C -0.223 176.043 176.300 -0.056 0.000 1.074 30 R CA -0.255 55.810 56.100 -0.058 0.000 1.076 30 R CB 0.495 30.648 30.300 -0.246 0.000 0.993 30 R HN 0.530 nan 8.270 nan 0.000 0.459 31 K N 2.874 123.231 120.400 -0.072 0.000 2.250 31 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 31 K C -0.850 175.704 176.600 -0.077 0.000 1.098 31 K CA -0.350 55.904 56.287 -0.055 0.000 0.916 31 K CB 1.364 33.841 32.500 -0.039 0.000 1.209 31 K HN 0.229 nan 8.250 nan 0.000 0.461 32 V N 3.296 123.168 119.914 -0.069 0.000 2.483 32 V HA 0.074 4.194 4.120 -0.000 0.000 0.295 32 V C 0.815 176.884 176.094 -0.043 0.000 1.035 32 V CA -0.643 61.617 62.300 -0.067 0.000 0.896 32 V CB 1.563 33.345 31.823 -0.068 0.000 0.986 32 V HN 0.696 nan 8.190 nan 0.000 0.447 33 E N 1.867 122.045 120.200 -0.037 0.000 2.017 33 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 33 E C 0.531 177.118 176.600 -0.021 0.000 0.997 33 E CA 1.407 57.792 56.400 -0.025 0.000 0.804 33 E CB 0.156 29.843 29.700 -0.022 0.000 0.757 33 E HN 0.799 nan 8.360 nan 0.000 0.448 34 D N -3.557 116.831 120.400 -0.021 0.000 2.879 34 D HA 0.333 4.973 4.640 -0.000 0.000 0.346 34 D C 0.165 176.456 176.300 -0.016 0.000 1.390 34 D CA 0.308 54.299 54.000 -0.016 0.000 0.838 34 D CB 0.973 41.767 40.800 -0.011 0.000 1.416 34 D HN 0.273 nan 8.370 nan 0.000 0.493 35 G N 0.676 109.470 108.800 -0.011 0.000 2.498 35 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.245 35 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.245 35 G C 0.069 174.964 174.900 -0.008 0.000 1.204 35 G CA 1.043 46.138 45.100 -0.008 0.000 0.933 35 G HN 0.654 nan 8.290 nan 0.000 0.574 36 D N -2.531 117.865 120.400 -0.006 0.000 2.107 36 D HA 0.065 4.705 4.640 -0.000 0.000 0.458 36 D C 2.019 178.322 176.300 0.005 0.000 0.958 36 D CA 1.330 55.329 54.000 -0.002 0.000 0.966 36 D CB -0.187 40.615 40.800 0.003 0.000 1.526 36 D HN 1.233 nan 8.370 nan 0.000 0.505 37 V N 0.504 120.421 119.914 0.005 0.000 3.431 37 V HA -0.022 4.098 4.120 -0.000 0.000 0.276 37 V C 0.359 176.468 176.094 0.024 0.000 1.259 37 V CA 0.541 62.849 62.300 0.014 0.000 1.241 37 V CB -1.333 30.496 31.823 0.009 0.000 0.983 37 V HN 0.148 nan 8.190 nan 0.000 0.583 38 I N 1.644 122.229 120.570 0.025 0.000 2.330 38 I HA 0.833 5.003 4.170 -0.000 0.000 0.289 38 I C 0.278 176.474 176.117 0.132 0.000 1.001 38 I CA -0.246 61.083 61.300 0.047 0.000 1.193 38 I CB 0.612 38.580 38.000 -0.053 0.000 1.345 38 I HN 0.390 nan 8.210 nan 0.000 0.461 39 A N 4.449 127.399 122.820 0.216 0.000 2.566 39 A HA 0.998 5.318 4.320 -0.000 0.000 0.292 39 A C -0.431 177.296 177.584 0.238 0.000 1.112 39 A CA -0.478 51.685 52.037 0.210 0.000 0.707 39 A CB 2.165 21.223 19.000 0.097 0.000 1.302 39 A HN 0.779 nan 8.150 nan 0.000 0.409 40 G N -0.693 108.126 108.800 0.030 0.000 2.692 40 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 40 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 40 G C -1.110 173.674 174.900 -0.192 0.000 1.423 40 G CA -0.334 44.633 45.100 -0.222 0.000 0.843 40 G HN 0.798 nan 8.290 nan 0.000 0.486 41 T N 0.562 114.998 114.554 -0.196 0.000 2.794 41 T HA 0.461 4.811 4.350 -0.000 0.000 0.280 41 T C 0.161 174.768 174.700 -0.154 0.000 0.987 41 T CA -0.362 61.659 62.100 -0.131 0.000 0.993 41 T CB 1.759 70.578 68.868 -0.082 0.000 0.939 41 T HN 0.417 nan 8.240 nan 0.000 0.449 42 V N 4.697 124.542 119.914 -0.115 0.000 2.415 42 V HA 0.052 4.172 4.120 -0.000 0.000 0.267 42 V C 1.311 177.361 176.094 -0.074 0.000 1.042 42 V CA 0.029 62.269 62.300 -0.100 0.000 1.000 42 V CB 0.353 32.133 31.823 -0.071 0.000 1.015 42 V HN 0.855 nan 8.190 nan 0.000 0.478 43 V N 3.067 122.936 119.914 -0.075 0.000 2.426 43 V HA 0.096 4.216 4.120 -0.000 0.000 0.242 43 V C 0.629 176.701 176.094 -0.037 0.000 1.036 43 V CA 1.240 63.508 62.300 -0.052 0.000 1.044 43 V CB -0.079 31.713 31.823 -0.050 0.000 0.688 43 V HN 0.915 nan 8.190 nan 0.000 0.462 44 D N -1.845 118.534 120.400 -0.036 0.000 2.570 44 D HA 0.478 5.118 4.640 -0.000 0.000 0.244 44 D C -1.500 174.787 176.300 -0.022 0.000 1.178 44 D CA -0.440 53.545 54.000 -0.024 0.000 0.881 44 D CB 1.954 42.744 40.800 -0.017 0.000 1.453 44 D HN -0.121 nan 8.370 nan 0.000 0.447 45 I N 2.435 122.998 120.570 -0.013 0.000 2.420 45 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 45 I C -0.031 176.089 176.117 0.005 0.000 1.019 45 I CA -0.403 60.892 61.300 -0.008 0.000 1.130 45 I CB 0.937 38.933 38.000 -0.006 0.000 1.262 45 I HN 0.357 nan 8.210 nan 0.000 0.454 46 E N 3.239 123.443 120.200 0.006 0.000 2.232 46 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 46 E C -0.864 175.763 176.600 0.045 0.000 0.973 46 E CA -0.846 55.570 56.400 0.026 0.000 0.849 46 E CB 1.965 31.673 29.700 0.014 0.000 1.198 46 E HN 0.451 nan 8.360 nan 0.000 0.407 47 H N 0.503 119.556 119.070 -0.028 0.000 2.502 47 H HA 0.208 4.764 4.556 -0.000 0.000 0.327 47 H C -1.313 173.990 175.328 -0.042 0.000 1.099 47 H CA -0.397 55.631 56.048 -0.035 0.000 1.323 47 H CB 0.964 30.707 29.762 -0.031 0.000 1.450 47 H HN 0.255 nan 8.280 nan 0.000 0.502 48 D N 4.811 124.861 120.400 -0.582 0.000 2.381 48 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 48 D C -1.960 173.963 176.300 -0.628 0.000 1.068 48 D CA -2.499 51.236 54.000 -0.441 0.000 0.832 48 D CB 1.935 42.556 40.800 -0.299 0.000 1.101 48 D HN 0.377 nan 8.370 nan 0.000 0.515 49 P HA -0.004 nan 4.420 nan 0.000 0.225 49 P C 0.642 177.725 177.300 -0.362 0.000 1.148 49 P CA 0.647 63.623 63.100 -0.207 0.000 0.779 49 P CB 0.351 32.064 31.700 0.021 0.000 0.780 50 A N 0.033 122.450 122.820 -0.671 0.000 1.930 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 50 A C 1.931 179.258 177.584 -0.428 0.000 1.176 50 A CA 1.096 52.580 52.037 -0.922 0.000 0.632 50 A CB -0.413 17.919 19.000 -1.114 0.000 0.819 50 A HN 0.132 nan 8.150 nan 0.000 0.445 51 R N -1.832 118.476 120.500 -0.319 0.000 2.509 51 R HA 0.333 4.673 4.340 -0.000 0.000 0.297 51 R C 0.664 176.881 176.300 -0.140 0.000 0.951 51 R CA 0.602 56.589 56.100 -0.189 0.000 1.103 51 R CB 0.417 30.622 30.300 -0.159 0.000 1.283 51 R HN 0.263 nan 8.270 nan 0.000 0.534 52 S N -0.347 115.243 115.700 -0.183 0.000 2.675 52 S HA -0.253 4.217 4.470 -0.000 0.000 0.258 52 S C 0.519 175.088 174.600 -0.051 0.000 1.282 52 S CA 1.267 59.424 58.200 -0.072 0.000 1.471 52 S CB -0.911 62.305 63.200 0.027 0.000 1.848 52 S HN 0.646 nan 8.310 nan 0.000 0.655 53 A N 2.099 124.859 122.820 -0.100 0.000 2.302 53 A HA 0.665 4.985 4.320 -0.000 0.000 0.285 53 A C -2.069 175.464 177.584 -0.085 0.000 1.105 53 A CA -1.429 50.571 52.037 -0.060 0.000 0.816 53 A CB 0.355 19.322 19.000 -0.055 0.000 1.067 53 A HN 0.245 nan 8.150 nan 0.000 0.489 54 P HA 0.297 nan 4.420 nan 0.000 0.274 54 P C -0.706 176.566 177.300 -0.046 0.000 1.231 54 P CA -0.071 63.011 63.100 -0.029 0.000 0.790 54 P CB 1.343 33.047 31.700 0.007 0.000 0.951 55 V N 1.522 121.407 119.914 -0.048 0.000 2.680 55 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 55 V C -0.671 175.407 176.094 -0.026 0.000 1.052 55 V CA -0.910 61.364 62.300 -0.043 0.000 0.908 55 V CB 1.555 33.340 31.823 -0.064 0.000 1.001 55 V HN 0.764 nan 8.190 nan 0.000 0.431 56 A N 5.505 128.312 122.820 -0.021 0.000 2.292 56 A HA 0.877 5.197 4.320 -0.000 0.000 0.319 56 A C 0.179 177.744 177.584 -0.031 0.000 1.206 56 A CA -0.043 51.980 52.037 -0.025 0.000 0.835 56 A CB 1.069 20.054 19.000 -0.025 0.000 1.164 56 A HN 1.783 nan 8.150 nan 0.000 0.505 57 A N 2.680 125.477 122.820 -0.038 0.000 2.302 57 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 57 A C -0.284 177.245 177.584 -0.091 0.000 1.235 57 A CA -0.224 51.785 52.037 -0.046 0.000 0.876 57 A CB -0.003 18.977 19.000 -0.033 0.000 1.133 57 A HN 0.951 nan 8.150 nan 0.000 0.533 58 V N 2.762 122.593 119.914 -0.138 0.000 2.604 58 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 58 V C -0.026 175.851 176.094 -0.361 0.000 1.043 58 V CA -0.592 61.529 62.300 -0.297 0.000 0.888 58 V CB 1.812 33.366 31.823 -0.449 0.000 0.995 58 V HN 0.976 nan 8.190 nan 0.000 0.429 59 E N 2.803 122.783 120.200 -0.367 0.000 2.165 59 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 59 E C -1.333 175.074 176.600 -0.322 0.000 0.889 59 E CA -0.473 55.783 56.400 -0.240 0.000 0.756 59 E CB 1.187 30.827 29.700 -0.099 0.000 1.131 59 E HN 0.492 nan 8.360 nan 0.000 0.411 60 F N 1.671 121.623 119.950 0.005 0.000 2.348 60 F HA 0.198 4.725 4.527 -0.000 0.000 0.308 60 F C 1.791 177.592 175.800 0.003 0.000 1.175 60 F CA -0.269 57.733 58.000 0.004 0.000 1.080 60 F CB 0.614 39.617 39.000 0.005 0.000 1.341 60 F HN 0.586 nan 8.300 nan 0.000 0.518 61 E N 0.226 120.571 120.200 0.242 0.000 2.106 61 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 61 E C 1.307 177.967 176.600 0.100 0.000 0.984 61 E CA 1.387 57.862 56.400 0.124 0.000 0.806 61 E CB -0.201 29.559 29.700 0.101 0.000 0.750 61 E HN 0.590 nan 8.360 nan 0.000 0.458 62 D N -0.627 119.841 120.400 0.114 0.000 2.363 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 62 D C 1.154 177.498 176.300 0.073 0.000 1.020 62 D CA 0.847 54.888 54.000 0.068 0.000 0.892 62 D CB 0.373 41.190 40.800 0.028 0.000 0.900 62 D HN 0.300 nan 8.370 nan 0.000 0.531 63 G N 0.794 109.655 108.800 0.102 0.000 2.141 63 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 63 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 63 G C -0.246 174.715 174.900 0.101 0.000 0.982 63 G CA -0.062 45.088 45.100 0.083 0.000 0.662 63 G HN 0.403 nan 8.290 nan 0.000 0.527 64 D N -0.047 120.453 120.400 0.167 0.000 2.302 64 D HA 0.472 5.112 4.640 -0.000 0.000 0.248 64 D C 0.497 176.929 176.300 0.219 0.000 1.094 64 D CA -0.053 54.063 54.000 0.193 0.000 0.897 64 D CB 0.834 41.764 40.800 0.217 0.000 1.200 64 D HN 0.169 nan 8.370 nan 0.000 0.429 65 R N 2.621 123.208 120.500 0.145 0.000 2.352 65 R HA 0.282 4.622 4.340 -0.000 0.000 0.304 65 R C -1.003 175.361 176.300 0.108 0.000 1.104 65 R CA -0.449 55.707 56.100 0.093 0.000 0.991 65 R CB 0.308 30.637 30.300 0.048 0.000 1.140 65 R HN 0.316 nan 8.270 nan 0.000 0.540 66 R N 3.685 124.276 120.500 0.151 0.000 2.621 66 R HA 0.454 4.794 4.340 -0.000 0.000 0.292 66 R C -0.703 175.656 176.300 0.099 0.000 0.969 66 R CA -0.954 55.237 56.100 0.151 0.000 0.887 66 R CB 2.039 32.490 30.300 0.253 0.000 1.180 66 R HN 0.330 nan 8.270 nan 0.000 0.450 67 L N 3.549 124.809 121.223 0.061 0.000 2.349 67 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 67 L C -0.024 176.871 176.870 0.042 0.000 1.115 67 L CA -0.210 54.647 54.840 0.029 0.000 0.820 67 L CB 0.800 42.864 42.059 0.007 0.000 1.135 67 L HN 0.495 nan 8.230 nan 0.000 0.445 68 I N 2.422 123.011 120.570 0.031 0.000 2.892 68 I HA 0.302 4.472 4.170 -0.000 0.000 0.306 68 I C -0.698 175.430 176.117 0.018 0.000 1.078 68 I CA -1.023 60.306 61.300 0.048 0.000 1.032 68 I CB 2.360 40.415 38.000 0.091 0.000 1.229 68 I HN 0.395 nan 8.210 nan 0.000 0.435 69 L N 6.233 127.468 121.223 0.019 0.000 2.565 69 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 69 L C 0.144 177.023 176.870 0.014 0.000 1.137 69 L CA 0.314 55.156 54.840 0.002 0.000 0.915 69 L CB 0.303 42.361 42.059 -0.002 0.000 1.232 69 L HN 0.622 nan 8.230 nan 0.000 0.473 70 A N 7.671 130.489 122.820 -0.002 0.000 2.484 70 A HA 0.502 4.822 4.320 -0.000 0.000 0.268 70 A C -2.286 175.301 177.584 0.004 0.000 1.114 70 A CA -0.915 51.122 52.037 -0.000 0.000 0.780 70 A CB -0.630 18.364 19.000 -0.010 0.000 1.061 70 A HN 0.653 nan 8.150 nan 0.000 0.505 71 P HA 0.324 nan 4.420 nan 0.000 0.284 71 P C -0.243 177.061 177.300 0.006 0.000 1.292 71 P CA -0.711 62.396 63.100 0.012 0.000 0.800 71 P CB 0.607 32.318 31.700 0.018 0.000 1.188 72 E N -0.693 119.511 120.200 0.006 0.000 2.331 72 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 72 E C 0.853 177.454 176.600 0.001 0.000 1.036 72 E CA 0.559 56.960 56.400 0.002 0.000 0.864 72 E CB -0.109 29.592 29.700 0.002 0.000 1.035 72 E HN 0.662 nan 8.360 nan 0.000 0.408 73 G N 2.607 111.406 108.800 -0.002 0.000 3.400 73 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.209 73 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.209 73 G C 0.003 174.900 174.900 -0.005 0.000 1.411 73 G CA -0.188 44.910 45.100 -0.003 0.000 0.917 73 G HN 0.641 nan 8.290 nan 0.000 0.570 74 V N 3.175 123.086 119.914 -0.005 0.000 2.699 74 V HA 0.354 4.474 4.120 -0.000 0.000 0.296 74 V C 1.425 177.511 176.094 -0.013 0.000 1.030 74 V CA 1.323 63.617 62.300 -0.009 0.000 1.219 74 V CB -0.170 31.649 31.823 -0.008 0.000 0.848 74 V HN 1.279 nan 8.190 nan 0.000 0.468 75 G N 3.686 112.477 108.800 -0.016 0.000 3.108 75 G HA2 0.594 4.554 3.960 -0.000 0.000 0.268 75 G HA3 0.594 4.554 3.960 -0.000 0.000 0.268 75 G C -0.626 174.260 174.900 -0.023 0.000 1.361 75 G CA -0.890 44.199 45.100 -0.017 0.000 1.047 75 G HN 0.497 nan 8.290 nan 0.000 0.540 76 V N 0.819 120.719 119.914 -0.023 0.000 2.529 76 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 76 V C 1.504 177.582 176.094 -0.026 0.000 1.028 76 V CA 1.830 64.114 62.300 -0.027 0.000 1.074 76 V CB 0.320 32.129 31.823 -0.023 0.000 0.958 76 V HN 1.899 nan 8.190 nan 0.000 0.481 77 G N 4.149 112.930 108.800 -0.033 0.000 2.194 77 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 77 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 77 G C -0.177 174.705 174.900 -0.030 0.000 0.987 77 G CA -0.056 45.026 45.100 -0.030 0.000 0.635 77 G HN 0.700 nan 8.290 nan 0.000 0.520 78 D N 0.923 121.304 120.400 -0.032 0.000 2.345 78 D HA 0.476 5.116 4.640 -0.000 0.000 0.247 78 D C 0.334 176.611 176.300 -0.037 0.000 1.108 78 D CA 0.075 54.058 54.000 -0.029 0.000 0.894 78 D CB 1.093 41.878 40.800 -0.025 0.000 1.203 78 D HN 0.386 nan 8.370 nan 0.000 0.430 79 E N 1.868 122.052 120.200 -0.026 0.000 2.200 79 E HA 0.347 4.697 4.350 -0.000 0.000 0.283 79 E C -0.942 175.649 176.600 -0.016 0.000 1.015 79 E CA -0.539 55.846 56.400 -0.025 0.000 0.819 79 E CB 0.567 30.260 29.700 -0.012 0.000 1.081 79 E HN 0.349 nan 8.360 nan 0.000 0.397 80 L N 3.669 124.881 121.223 -0.019 0.000 2.346 80 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 80 L C -0.367 176.531 176.870 0.048 0.000 1.007 80 L CA -0.863 53.981 54.840 0.007 0.000 0.818 80 L CB 1.982 44.039 42.059 -0.003 0.000 1.284 80 L HN 0.515 nan 8.230 nan 0.000 0.424 81 Q N 1.647 121.481 119.800 0.056 0.000 2.353 81 Q HA 0.658 4.997 4.340 -0.000 0.000 0.268 81 Q C -1.360 174.681 176.000 0.068 0.000 1.045 81 Q CA -0.624 55.222 55.803 0.071 0.000 0.811 81 Q CB 3.355 32.117 28.738 0.041 0.000 1.305 81 Q HN 0.342 nan 8.270 nan 0.000 0.447 82 V N 1.161 121.123 119.914 0.079 0.000 2.604 82 V HA 0.972 5.092 4.120 -0.000 0.000 0.305 82 V C 0.141 176.234 176.094 -0.001 0.000 1.043 82 V CA -0.341 61.978 62.300 0.031 0.000 0.888 82 V CB 1.601 33.446 31.823 0.038 0.000 0.995 82 V HN 0.950 nan 8.190 nan 0.000 0.429 83 G N 2.248 111.034 108.800 -0.023 0.000 2.347 83 G HA2 0.225 4.185 3.960 -0.000 0.000 0.321 83 G HA3 0.225 4.185 3.960 -0.000 0.000 0.321 83 G C -0.062 174.826 174.900 -0.019 0.000 1.412 83 G CA -0.113 44.973 45.100 -0.023 0.000 0.990 83 G HN 0.614 nan 8.290 nan 0.000 0.637 84 V N 0.095 120.000 119.914 -0.015 0.000 2.407 84 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 84 V C 2.260 178.352 176.094 -0.002 0.000 1.055 84 V CA 2.454 64.749 62.300 -0.008 0.000 1.049 84 V CB -0.298 31.522 31.823 -0.005 0.000 0.662 84 V HN 0.708 nan 8.190 nan 0.000 0.455 85 S N 0.188 115.886 115.700 -0.002 0.000 2.573 85 S HA 0.577 5.047 4.470 -0.000 0.000 0.244 85 S C 0.667 175.269 174.600 0.003 0.000 0.984 85 S CA 0.124 58.325 58.200 0.001 0.000 1.001 85 S CB -0.061 63.140 63.200 0.001 0.000 0.788 85 S HN 0.554 nan 8.310 nan 0.000 0.456 86 A N 1.602 124.423 122.820 0.002 0.000 2.346 86 A HA 0.331 4.651 4.320 -0.000 0.000 0.252 86 A C 0.407 177.994 177.584 0.005 0.000 1.089 86 A CA -0.359 51.681 52.037 0.005 0.000 0.797 86 A CB 0.219 19.221 19.000 0.003 0.000 1.047 86 A HN 0.464 nan 8.150 nan 0.000 0.494 87 E N 0.039 120.244 120.200 0.007 0.000 2.354 87 E HA 0.253 4.603 4.350 -0.000 0.000 0.269 87 E C -0.650 175.953 176.600 0.006 0.000 1.036 87 E CA -0.242 56.162 56.400 0.006 0.000 0.876 87 E CB 0.340 30.044 29.700 0.007 0.000 1.009 87 E HN 0.483 nan 8.360 nan 0.000 0.416 88 I N 3.914 124.487 120.570 0.005 0.000 2.330 88 I HA 0.126 4.296 4.170 -0.000 0.000 0.280 88 I C 0.081 176.201 176.117 0.006 0.000 1.069 88 I CA 0.005 61.309 61.300 0.006 0.000 1.873 88 I CB -0.286 37.717 38.000 0.005 0.000 1.476 88 I HN 0.293 nan 8.210 nan 0.000 0.813 89 A N 4.256 127.080 122.820 0.007 0.000 2.337 89 A HA 0.775 5.095 4.320 -0.000 0.000 0.331 89 A C -2.628 174.962 177.584 0.009 0.000 1.137 89 A CA -1.832 50.209 52.037 0.007 0.000 0.807 89 A CB 0.715 19.718 19.000 0.006 0.000 1.250 89 A HN 0.122 nan 8.150 nan 0.000 0.468 90 P HA 0.341 nan 4.420 nan 0.000 0.264 90 P C 0.792 178.099 177.300 0.011 0.000 1.229 90 P CA 1.740 64.846 63.100 0.010 0.000 0.780 90 P CB 0.627 32.332 31.700 0.008 0.000 0.808 91 G N 2.229 111.039 108.800 0.016 0.000 2.205 91 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.180 91 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.180 91 G C 0.011 174.925 174.900 0.023 0.000 1.004 91 G CA -0.614 44.497 45.100 0.019 0.000 0.670 91 G HN 0.467 nan 8.290 nan 0.000 0.496 92 N N 0.813 119.523 118.700 0.017 0.000 2.443 92 N HA 0.658 5.398 4.740 -0.000 0.000 0.295 92 N C -0.473 175.033 175.510 -0.007 0.000 1.076 92 N CA 0.009 53.068 53.050 0.014 0.000 0.919 92 N CB 1.547 40.041 38.487 0.012 0.000 1.176 92 N HN 0.078 nan 8.380 nan 0.000 0.487 93 T N 2.590 117.125 114.554 -0.031 0.000 2.758 93 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 93 T C -0.237 174.402 174.700 -0.101 0.000 0.981 93 T CA -0.646 61.385 62.100 -0.115 0.000 0.965 93 T CB 0.031 68.748 68.868 -0.251 0.000 0.927 93 T HN 0.416 nan 8.240 nan 0.000 0.448 94 L N 1.231 122.400 121.223 -0.090 0.000 2.582 94 L HA 0.761 5.101 4.340 -0.000 0.000 0.257 94 L C -3.061 173.784 176.870 -0.042 0.000 0.974 94 L CA -2.808 51.999 54.840 -0.055 0.000 0.851 94 L CB 1.964 44.011 42.059 -0.021 0.000 1.424 94 L HN 0.238 nan 8.230 nan 0.000 0.412 95 P HA 0.098 nan 4.420 nan 0.000 0.268 95 P C 0.893 178.203 177.300 0.017 0.000 1.208 95 P CA -0.190 62.907 63.100 -0.006 0.000 0.777 95 P CB 1.080 32.780 31.700 -0.000 0.000 0.875 96 L N 1.486 122.717 121.223 0.013 0.000 2.189 96 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 96 L C 2.554 179.453 176.870 0.049 0.000 1.097 96 L CA 1.987 56.834 54.840 0.011 0.000 0.764 96 L CB -1.005 41.032 42.059 -0.037 0.000 0.900 96 L HN 0.412 nan 8.230 nan 0.000 0.436 97 A N -0.555 122.302 122.820 0.062 0.000 2.015 97 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 97 A C 2.161 179.895 177.584 0.250 0.000 1.163 97 A CA 1.218 53.370 52.037 0.191 0.000 0.646 97 A CB -0.171 18.885 19.000 0.093 0.000 0.806 97 A HN 0.358 nan 8.150 nan 0.000 0.448 98 E N -0.413 119.862 120.200 0.126 0.000 2.385 98 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 98 E C 0.116 176.756 176.600 0.066 0.000 1.013 98 E CA 0.119 56.562 56.400 0.072 0.000 0.866 98 E CB 0.003 29.724 29.700 0.036 0.000 0.832 98 E HN 0.637 nan 8.360 nan 0.000 0.500 99 I N 4.519 125.150 120.570 0.102 0.000 2.371 99 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 99 I C -2.028 174.154 176.117 0.109 0.000 1.028 99 I CA -1.999 59.351 61.300 0.084 0.000 1.345 99 I CB 0.896 38.942 38.000 0.077 0.000 1.407 99 I HN -0.212 nan 8.210 nan 0.000 0.501 100 P HA 0.103 nan 4.420 nan 0.000 0.272 100 P C -0.707 176.622 177.300 0.048 0.000 1.230 100 P CA -0.359 62.736 63.100 -0.008 0.000 0.788 100 P CB 0.573 32.258 31.700 -0.024 0.000 0.949 101 E N -0.041 120.180 120.200 0.033 0.000 2.398 101 E HA 0.303 4.653 4.350 -0.000 0.000 0.263 101 E C 1.150 177.773 176.600 0.038 0.000 1.046 101 E CA 0.372 56.815 56.400 0.071 0.000 0.908 101 E CB -0.213 29.530 29.700 0.071 0.000 0.963 101 E HN 0.789 nan 8.360 nan 0.000 0.431 102 G N 1.153 109.977 108.800 0.040 0.000 2.199 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 102 G C 0.215 175.129 174.900 0.023 0.000 0.982 102 G CA 0.136 45.251 45.100 0.025 0.000 0.632 102 G HN 0.385 nan 8.290 nan 0.000 0.529 103 V N 2.087 122.019 119.914 0.029 0.000 2.461 103 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 103 V C -1.656 174.454 176.094 0.027 0.000 1.047 103 V CA -1.501 60.815 62.300 0.025 0.000 0.955 103 V CB 1.439 33.278 31.823 0.027 0.000 0.988 103 V HN 0.093 nan 8.190 nan 0.000 0.471 104 P HA 0.223 nan 4.420 nan 0.000 0.271 104 P C -0.640 176.677 177.300 0.030 0.000 1.226 104 P CA 0.177 63.291 63.100 0.024 0.000 0.765 104 P CB 0.685 32.396 31.700 0.019 0.000 0.835 105 V N 1.727 121.663 119.914 0.036 0.000 2.960 105 V HA 0.855 4.975 4.120 -0.000 0.000 0.315 105 V C -0.074 176.055 176.094 0.058 0.000 1.087 105 V CA -0.960 61.368 62.300 0.047 0.000 0.982 105 V CB 1.531 33.385 31.823 0.051 0.000 1.039 105 V HN 0.790 nan 8.190 nan 0.000 0.437 106 C N 0.570 119.913 119.300 0.072 0.000 3.236 106 C HA 0.786 5.246 4.460 -0.000 0.000 0.312 106 C C 0.224 175.284 174.990 0.116 0.000 1.374 106 C CA -0.335 58.732 59.018 0.083 0.000 1.455 106 C CB 0.991 28.769 27.740 0.062 0.000 1.834 106 C HN 1.332 nan 8.230 nan 0.000 0.460 107 N N -0.098 118.666 118.700 0.106 0.000 2.727 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 107 N C -0.345 175.262 175.510 0.162 0.000 1.048 107 N CA 0.833 53.938 53.050 0.093 0.000 0.714 107 N CB -0.985 37.559 38.487 0.095 0.000 0.959 107 N HN 0.854 nan 8.380 nan 0.000 0.544 108 V N 0.602 120.615 119.914 0.165 0.000 2.572 108 V HA 0.080 4.200 4.120 -0.000 0.000 0.291 108 V C 1.178 177.343 176.094 0.119 0.000 1.039 108 V CA -0.128 62.291 62.300 0.199 0.000 1.055 108 V CB 0.989 32.977 31.823 0.274 0.000 0.969 108 V HN 0.183 nan 8.190 nan 0.000 0.482 109 E N 2.376 122.641 120.200 0.108 0.000 2.349 109 E HA 0.202 4.552 4.350 -0.000 0.000 0.265 109 E C 0.728 177.343 176.600 0.026 0.000 1.064 109 E CA -0.127 56.277 56.400 0.005 0.000 0.886 109 E CB 1.255 30.989 29.700 0.057 0.000 1.036 109 E HN 0.663 nan 8.360 nan 0.000 0.413 110 S N 1.058 116.699 115.700 -0.099 0.000 2.398 110 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 110 S C 0.775 175.411 174.600 0.060 0.000 1.046 110 S CA 0.156 58.380 58.200 0.041 0.000 0.953 110 S CB 0.369 63.498 63.200 -0.117 0.000 0.856 110 S HN 0.387 nan 8.310 nan 0.000 0.506 111 S N 2.498 118.200 115.700 0.002 0.000 2.454 111 S HA 0.551 5.021 4.470 -0.000 0.000 0.306 111 S C -2.942 171.665 174.600 0.010 0.000 1.100 111 S CA -2.022 56.185 58.200 0.011 0.000 1.087 111 S CB 1.409 64.607 63.200 -0.003 0.000 1.019 111 S HN 0.206 nan 8.310 nan 0.000 0.480 112 P HA 0.189 nan 4.420 nan 0.000 0.260 112 P C 0.653 177.961 177.300 0.013 0.000 1.207 112 P CA 0.866 63.977 63.100 0.019 0.000 0.780 112 P CB 0.102 31.811 31.700 0.015 0.000 0.789 113 G N 4.118 112.932 108.800 0.022 0.000 2.163 113 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.213 113 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.213 113 G C 0.536 175.441 174.900 0.007 0.000 0.991 113 G CA 0.299 45.410 45.100 0.019 0.000 0.653 113 G HN 0.545 nan 8.290 nan 0.000 0.518 114 D N -0.419 119.978 120.400 -0.006 0.000 2.277 114 D HA 0.360 5.000 4.640 -0.000 0.000 0.208 114 D C 1.980 178.246 176.300 -0.056 0.000 0.962 114 D CA 1.514 55.492 54.000 -0.037 0.000 0.865 114 D CB -0.411 40.352 40.800 -0.062 0.000 0.939 114 D HN 1.615 nan 8.370 nan 0.000 0.510 115 G N -1.247 107.528 108.800 -0.042 0.000 2.201 115 G HA2 0.146 4.106 3.960 -0.000 0.000 0.212 115 G HA3 0.146 4.106 3.960 -0.000 0.000 0.212 115 G C 0.690 175.391 174.900 -0.332 0.000 0.994 115 G CA 0.013 45.039 45.100 -0.123 0.000 0.644 115 G HN 1.354 nan 8.290 nan 0.000 0.508 116 G N -0.753 107.911 108.800 -0.226 0.000 3.363 116 G HA2 0.420 4.380 3.960 -0.000 0.000 0.685 116 G HA3 0.420 4.380 3.960 -0.000 0.000 0.685 116 G C -0.019 174.731 174.900 -0.250 0.000 1.199 116 G CA 0.543 45.489 45.100 -0.256 0.000 0.946 116 G HN 0.601 nan 8.290 nan 0.000 0.558 117 K N 0.953 121.159 120.400 -0.325 0.000 2.412 117 K HA 0.284 4.604 4.320 -0.000 0.000 0.201 117 K C 0.882 177.252 176.600 -0.383 0.000 1.275 117 K CA 0.569 56.567 56.287 -0.480 0.000 0.910 117 K CB 0.229 32.197 32.500 -0.887 0.000 1.346 117 K HN 0.465 nan 8.250 nan 0.000 0.490 118 F N 1.644 121.592 119.950 -0.003 0.000 2.377 118 F HA 0.453 4.980 4.527 -0.000 0.000 0.328 118 F C 0.730 176.532 175.800 0.004 0.000 1.094 118 F CA -0.772 57.229 58.000 0.002 0.000 1.093 118 F CB 0.765 39.769 39.000 0.007 0.000 1.214 118 F HN 0.128 nan 8.300 nan 0.000 0.518 119 A N 2.244 125.195 122.820 0.218 0.000 2.018 119 A HA -0.228 4.092 4.320 -0.000 0.000 0.263 119 A C 0.722 178.348 177.584 0.070 0.000 1.361 119 A CA 0.675 52.781 52.037 0.115 0.000 0.737 119 A CB -1.299 17.763 19.000 0.103 0.000 1.189 119 A HN 0.950 nan 8.150 nan 0.000 0.304 120 R N -0.052 120.474 120.500 0.043 0.000 2.517 120 R HA 0.396 4.736 4.340 -0.000 0.000 0.265 120 R C 1.025 177.323 176.300 -0.004 0.000 0.921 120 R CA 0.504 56.610 56.100 0.009 0.000 1.054 120 R CB 0.624 30.913 30.300 -0.018 0.000 1.340 120 R HN 1.067 nan 8.270 nan 0.000 0.551 121 A N 1.118 123.941 122.820 0.006 0.000 2.296 121 A HA 0.386 4.706 4.320 -0.000 0.000 0.264 121 A C 0.126 177.708 177.584 -0.003 0.000 1.097 121 A CA -0.245 51.790 52.037 -0.004 0.000 0.811 121 A CB 0.440 19.444 19.000 0.007 0.000 1.072 121 A HN 0.134 nan 8.150 nan 0.000 0.495 122 S N -0.099 115.595 115.700 -0.010 0.000 2.575 122 S HA 0.348 4.818 4.470 -0.000 0.000 0.295 122 S C 1.477 176.076 174.600 -0.003 0.000 1.267 122 S CA 1.025 59.219 58.200 -0.009 0.000 1.074 122 S CB -0.081 63.111 63.200 -0.013 0.000 0.829 122 S HN 2.156 nan 8.310 nan 0.000 0.497 123 G N 1.640 110.439 108.800 -0.001 0.000 2.205 123 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 123 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 123 G C 0.362 175.266 174.900 0.007 0.000 0.977 123 G CA 0.550 45.651 45.100 0.002 0.000 0.652 123 G HN 1.336 nan 8.290 nan 0.000 0.539 124 V N -1.511 118.410 119.914 0.011 0.000 3.036 124 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 124 V C -0.086 176.021 176.094 0.022 0.000 1.070 124 V CA -0.285 62.025 62.300 0.017 0.000 1.056 124 V CB 1.665 33.501 31.823 0.023 0.000 1.084 124 V HN 1.282 nan 8.190 nan 0.000 0.471 125 N N 0.344 119.058 118.700 0.024 0.000 2.710 125 N HA 0.746 5.486 4.740 -0.000 0.000 0.257 125 N C -1.056 174.469 175.510 0.026 0.000 1.327 125 N CA -0.281 52.786 53.050 0.028 0.000 0.861 125 N CB 1.786 40.286 38.487 0.023 0.000 1.532 125 N HN 1.162 nan 8.380 nan 0.000 0.499 126 A N 0.173 123.012 122.820 0.032 0.000 2.340 126 A HA 0.705 5.025 4.320 -0.000 0.000 0.331 126 A C -0.883 176.712 177.584 0.018 0.000 1.140 126 A CA -0.471 51.578 52.037 0.021 0.000 0.801 126 A CB 1.468 20.491 19.000 0.037 0.000 1.234 126 A HN 0.669 nan 8.150 nan 0.000 0.469 127 Q N 0.560 120.364 119.800 0.007 0.000 2.293 127 Q HA 0.565 4.904 4.340 -0.000 0.000 0.261 127 Q C -1.368 174.639 176.000 0.010 0.000 0.960 127 Q CA -0.433 55.376 55.803 0.010 0.000 0.882 127 Q CB 1.493 30.234 28.738 0.005 0.000 1.275 127 Q HN 0.683 nan 8.270 nan 0.000 0.445 128 L N 5.285 126.522 121.223 0.023 0.000 2.281 128 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 128 L C -0.767 176.127 176.870 0.039 0.000 1.074 128 L CA 0.574 55.431 54.840 0.029 0.000 0.817 128 L CB 0.446 42.536 42.059 0.051 0.000 1.168 128 L HN 0.954 nan 8.230 nan 0.000 0.434 129 L N 2.271 123.511 121.223 0.028 0.000 2.590 129 L HA 0.314 4.654 4.340 -0.000 0.000 0.181 129 L C 0.279 177.186 176.870 0.062 0.000 1.134 129 L CA 0.100 54.961 54.840 0.036 0.000 0.850 129 L CB -0.055 42.012 42.059 0.013 0.000 1.172 129 L HN 0.506 nan 8.230 nan 0.000 0.498 130 T N -0.833 113.745 114.554 0.041 0.000 2.823 130 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 130 T C -1.132 173.591 174.700 0.039 0.000 0.998 130 T CA -0.396 61.739 62.100 0.059 0.000 0.994 130 T CB 1.860 70.743 68.868 0.025 0.000 0.960 130 T HN 0.009 nan 8.240 nan 0.000 0.448 131 H N 0.746 119.817 119.070 0.001 0.000 2.533 131 H HA 0.715 5.271 4.556 -0.000 0.000 0.343 131 H C -0.319 175.010 175.328 0.002 0.000 1.160 131 H CA -0.169 55.880 56.048 0.003 0.000 1.218 131 H CB 1.665 31.429 29.762 0.003 0.000 1.566 131 H HN 0.745 nan 8.280 nan 0.000 0.522 132 D N -1.140 119.310 120.400 0.083 0.000 2.838 132 D HA 0.289 4.929 4.640 -0.000 0.000 0.334 132 D C 0.256 176.585 176.300 0.049 0.000 1.315 132 D CA -0.577 53.454 54.000 0.052 0.000 0.917 132 D CB 1.238 42.047 40.800 0.014 0.000 1.435 132 D HN 0.442 nan 8.370 nan 0.000 0.517 133 R N -0.392 120.127 120.500 0.031 0.000 2.265 133 R HA 0.332 4.672 4.340 -0.000 0.000 0.194 133 R C 1.049 177.357 176.300 0.012 0.000 0.931 133 R CA 0.264 56.380 56.100 0.027 0.000 1.032 133 R CB 0.232 30.546 30.300 0.023 0.000 0.980 133 R HN 0.307 nan 8.270 nan 0.000 0.497 134 N N -0.396 118.307 118.700 0.005 0.000 2.510 134 N HA 0.049 4.789 4.740 -0.000 0.000 0.186 134 N C 0.117 175.620 175.510 -0.012 0.000 1.051 134 N CA 0.405 53.455 53.050 -0.001 0.000 0.877 134 N CB 1.074 39.562 38.487 0.001 0.000 1.183 134 N HN -0.112 nan 8.380 nan 0.000 0.443 135 V N 0.195 120.096 119.914 -0.022 0.000 3.126 135 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 135 V C -1.541 174.504 176.094 -0.082 0.000 1.138 135 V CA -0.729 61.548 62.300 -0.038 0.000 1.034 135 V CB 2.149 33.957 31.823 -0.025 0.000 1.075 135 V HN 0.164 nan 8.190 nan 0.000 0.442 136 A N 2.704 125.468 122.820 -0.094 0.000 2.414 136 A HA 0.711 5.031 4.320 -0.000 0.000 0.286 136 A C -1.346 176.184 177.584 -0.090 0.000 1.073 136 A CA -0.379 51.566 52.037 -0.152 0.000 0.727 136 A CB 1.501 20.382 19.000 -0.199 0.000 1.215 136 A HN 0.756 nan 8.150 nan 0.000 0.430 137 V N 3.261 123.130 119.914 -0.074 0.000 2.368 137 V HA 0.356 4.476 4.120 -0.000 0.000 0.266 137 V C -0.018 176.049 176.094 -0.045 0.000 1.045 137 V CA -0.297 61.974 62.300 -0.050 0.000 0.899 137 V CB 0.986 32.789 31.823 -0.033 0.000 1.006 137 V HN 0.597 nan 8.190 nan 0.000 0.470 138 V N 5.227 125.110 119.914 -0.052 0.000 2.417 138 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 138 V C 0.174 176.229 176.094 -0.066 0.000 1.024 138 V CA -0.949 61.324 62.300 -0.046 0.000 0.861 138 V CB 1.746 33.548 31.823 -0.036 0.000 0.985 138 V HN 0.815 nan 8.190 nan 0.000 0.436 139 K N 5.459 125.831 120.400 -0.047 0.000 2.250 139 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 139 K C -0.494 176.072 176.600 -0.057 0.000 1.098 139 K CA -0.443 55.812 56.287 -0.053 0.000 0.916 139 K CB 0.405 32.886 32.500 -0.030 0.000 1.209 139 K HN 0.606 nan 8.250 nan 0.000 0.461 140 L N 5.852 127.017 121.223 -0.097 0.000 2.473 140 L HA 0.121 4.461 4.340 -0.000 0.000 0.268 140 L C -0.976 175.864 176.870 -0.050 0.000 1.215 140 L CA -1.582 53.200 54.840 -0.098 0.000 0.823 140 L CB 0.394 42.332 42.059 -0.201 0.000 1.099 140 L HN 0.558 nan 8.230 nan 0.000 0.483 141 P HA -0.174 nan 4.420 nan 0.000 0.223 141 P C 1.063 178.358 177.300 -0.008 0.000 1.140 141 P CA 1.223 64.320 63.100 -0.005 0.000 0.783 141 P CB 0.070 31.777 31.700 0.013 0.000 0.759 142 S N -2.138 113.550 115.700 -0.019 0.000 2.548 142 S HA 0.320 4.790 4.470 -0.000 0.000 0.215 142 S C 1.524 176.112 174.600 -0.019 0.000 0.976 142 S CA 0.430 58.621 58.200 -0.015 0.000 0.908 142 S CB -0.831 62.358 63.200 -0.017 0.000 0.781 142 S HN 0.291 nan 8.310 nan 0.000 0.519 143 G N 0.779 109.563 108.800 -0.028 0.000 2.140 143 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.211 143 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.211 143 G C -0.359 174.519 174.900 -0.036 0.000 1.013 143 G CA 0.067 45.151 45.100 -0.026 0.000 0.705 143 G HN 0.622 nan 8.290 nan 0.000 0.508 144 E N 0.316 120.482 120.200 -0.056 0.000 2.166 144 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 144 E C 0.498 177.047 176.600 -0.085 0.000 0.941 144 E CA -1.046 55.312 56.400 -0.069 0.000 0.784 144 E CB 0.357 30.005 29.700 -0.086 0.000 1.115 144 E HN 0.123 nan 8.360 nan 0.000 0.399 145 M N 3.891 123.450 119.600 -0.069 0.000 2.264 145 M HA 0.194 4.674 4.480 -0.000 0.000 0.340 145 M C -0.313 175.936 176.300 -0.085 0.000 1.420 145 M CA -0.293 54.967 55.300 -0.066 0.000 1.254 145 M CB -0.241 32.333 32.600 -0.043 0.000 1.575 145 M HN 0.150 nan 8.290 nan 0.000 0.452 146 K N 3.828 124.158 120.400 -0.116 0.000 2.281 146 K HA 0.317 4.637 4.320 -0.000 0.000 0.272 146 K C -0.508 176.041 176.600 -0.086 0.000 1.048 146 K CA -0.171 56.033 56.287 -0.137 0.000 0.898 146 K CB 0.715 33.054 32.500 -0.269 0.000 1.128 146 K HN 0.435 nan 8.250 nan 0.000 0.460 147 R N 4.902 125.369 120.500 -0.056 0.000 2.248 147 R HA 0.279 4.619 4.340 -0.000 0.000 0.337 147 R C -0.337 175.952 176.300 -0.018 0.000 1.085 147 R CA -0.183 55.895 56.100 -0.035 0.000 0.934 147 R CB 0.183 30.468 30.300 -0.025 0.000 1.034 147 R HN 0.441 nan 8.270 nan 0.000 0.465 148 L N 0.882 122.096 121.223 -0.015 0.000 2.313 148 L HA 0.332 4.672 4.340 -0.000 0.000 0.268 148 L C 0.320 177.189 176.870 -0.001 0.000 1.010 148 L CA -1.057 53.792 54.840 0.014 0.000 0.814 148 L CB 1.518 43.603 42.059 0.043 0.000 1.304 148 L HN 0.457 nan 8.230 nan 0.000 0.441 149 D N 2.483 122.892 120.400 0.014 0.000 2.383 149 D HA 0.065 4.705 4.640 -0.000 0.000 0.252 149 D C -1.611 174.684 176.300 -0.008 0.000 1.166 149 D CA -1.337 52.665 54.000 0.004 0.000 0.879 149 D CB 1.749 42.559 40.800 0.015 0.000 1.164 149 D HN 0.261 nan 8.370 nan 0.000 0.462 150 P HA -0.160 nan 4.420 nan 0.000 0.228 150 P C 0.921 178.213 177.300 -0.013 0.000 1.151 150 P CA 0.734 63.808 63.100 -0.044 0.000 0.770 150 P CB 0.507 32.176 31.700 -0.050 0.000 0.786 151 Q N -0.507 119.292 119.800 -0.001 0.000 2.444 151 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 151 Q C 0.134 176.140 176.000 0.011 0.000 0.948 151 Q CA 0.109 55.915 55.803 0.005 0.000 0.946 151 Q CB -1.053 27.688 28.738 0.006 0.000 1.027 151 Q HN 0.165 nan 8.270 nan 0.000 0.513 152 C N 2.290 121.601 119.300 0.018 0.000 2.629 152 C HA 0.307 4.767 4.460 -0.000 0.000 0.410 152 C C 0.452 175.461 174.990 0.033 0.000 1.339 152 C CA -0.618 58.422 59.018 0.037 0.000 1.810 152 C CB -0.543 27.232 27.740 0.059 0.000 2.549 152 C HN 0.388 nan 8.230 nan 0.000 0.589 153 R N 2.120 122.640 120.500 0.034 0.000 2.582 153 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 153 R C -0.115 176.195 176.300 0.017 0.000 1.078 153 R CA -0.008 56.078 56.100 -0.023 0.000 1.127 153 R CB 0.574 30.806 30.300 -0.112 0.000 1.038 153 R HN 0.857 nan 8.270 nan 0.000 0.500 154 A N 1.099 123.888 122.820 -0.051 0.000 2.589 154 A HA 0.405 4.725 4.320 -0.000 0.000 0.296 154 A C -0.882 176.686 177.584 -0.025 0.000 1.062 154 A CA -0.768 51.290 52.037 0.036 0.000 0.686 154 A CB 1.851 20.892 19.000 0.069 0.000 1.282 154 A HN 0.557 nan 8.150 nan 0.000 0.404 155 T N 2.080 116.661 114.554 0.046 0.000 2.882 155 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 155 T C 0.234 174.958 174.700 0.040 0.000 0.992 155 T CA 0.018 62.139 62.100 0.036 0.000 1.076 155 T CB 0.495 69.422 68.868 0.098 0.000 0.961 155 T HN 0.425 nan 8.240 nan 0.000 0.490 156 I N 2.687 123.273 120.570 0.026 0.000 2.395 156 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 156 I C 1.028 177.161 176.117 0.027 0.000 1.023 156 I CA 0.468 61.784 61.300 0.026 0.000 1.350 156 I CB 0.515 38.526 38.000 0.019 0.000 1.409 156 I HN 0.933 nan 8.210 nan 0.000 0.507 157 G N 4.363 113.179 108.800 0.027 0.000 2.423 157 G HA2 0.047 4.007 3.960 -0.000 0.000 0.684 157 G HA3 0.047 4.007 3.960 -0.000 0.000 0.684 157 G C -0.904 174.011 174.900 0.025 0.000 1.309 157 G CA -0.545 44.569 45.100 0.023 0.000 0.950 157 G HN 0.770 nan 8.290 nan 0.000 0.587 158 V N -1.446 118.479 119.914 0.019 0.000 2.743 158 V HA 0.823 4.943 4.120 -0.000 0.000 0.301 158 V C 1.046 177.150 176.094 0.017 0.000 1.057 158 V CA -0.712 61.599 62.300 0.018 0.000 1.006 158 V CB 1.404 33.234 31.823 0.013 0.000 1.024 158 V HN 1.351 nan 8.190 nan 0.000 0.473 159 V N 3.253 123.177 119.914 0.016 0.000 2.811 159 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 159 V C 1.134 177.230 176.094 0.004 0.000 1.063 159 V CA 0.412 62.718 62.300 0.011 0.000 1.088 159 V CB 0.662 32.490 31.823 0.009 0.000 0.982 159 V HN 1.385 nan 8.190 nan 0.000 0.485 160 A N 2.940 125.760 122.820 -0.000 0.000 2.327 160 A HA 0.598 4.918 4.320 -0.000 0.000 0.255 160 A C 1.393 178.973 177.584 -0.006 0.000 1.099 160 A CA 0.307 52.342 52.037 -0.003 0.000 0.801 160 A CB -0.207 18.791 19.000 -0.004 0.000 1.062 160 A HN 2.273 nan 8.150 nan 0.000 0.496 161 G N -0.854 107.943 108.800 -0.005 0.000 2.137 161 G HA2 0.092 4.052 3.960 -0.000 0.000 0.237 161 G HA3 0.092 4.052 3.960 -0.000 0.000 0.237 161 G C 0.796 175.689 174.900 -0.011 0.000 1.002 161 G CA 0.535 45.631 45.100 -0.007 0.000 0.702 161 G HN 1.895 nan 8.290 nan 0.000 0.515 162 G N -1.245 107.549 108.800 -0.010 0.000 2.554 162 G HA2 0.533 4.493 3.960 -0.000 0.000 0.238 162 G HA3 0.533 4.493 3.960 -0.000 0.000 0.238 162 G C 1.475 176.364 174.900 -0.018 0.000 1.259 162 G CA 1.319 46.412 45.100 -0.011 0.000 0.843 162 G HN 1.927 nan 8.290 nan 0.000 0.582 163 G N 0.521 109.309 108.800 -0.020 0.000 2.143 163 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 163 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 163 G C 1.303 176.176 174.900 -0.044 0.000 0.981 163 G CA 0.827 45.910 45.100 -0.028 0.000 0.665 163 G HN 0.849 nan 8.290 nan 0.000 0.528 164 R N -0.187 120.284 120.500 -0.048 0.000 2.096 164 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 164 R C 2.302 178.535 176.300 -0.112 0.000 1.127 164 R CA 2.020 58.075 56.100 -0.075 0.000 0.968 164 R CB -0.377 29.889 30.300 -0.057 0.000 0.861 164 R HN 0.391 nan 8.270 nan 0.000 0.440 165 T N 0.747 115.255 114.554 -0.076 0.000 3.085 165 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 165 T C 0.673 175.333 174.700 -0.066 0.000 1.127 165 T CA 0.809 62.868 62.100 -0.070 0.000 1.103 165 T CB -0.019 68.836 68.868 -0.021 0.000 0.921 165 T HN 0.282 nan 8.240 nan 0.000 0.510 166 D N 1.067 121.430 120.400 -0.061 0.000 2.277 166 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 166 D C 0.916 177.182 176.300 -0.057 0.000 0.962 166 D CA 0.805 54.778 54.000 -0.046 0.000 0.865 166 D CB 0.193 40.973 40.800 -0.034 0.000 0.939 166 D HN 0.360 nan 8.370 nan 0.000 0.510 167 K N 1.804 122.148 120.400 -0.093 0.000 2.185 167 K HA 0.273 4.593 4.320 -0.000 0.000 0.269 167 K C -2.479 174.032 176.600 -0.150 0.000 0.987 167 K CA -1.607 54.620 56.287 -0.100 0.000 0.865 167 K CB 1.772 34.208 32.500 -0.107 0.000 1.090 167 K HN -0.156 nan 8.250 nan 0.000 0.450 168 P HA 0.076 nan 4.420 nan 0.000 0.276 168 P C 0.131 177.388 177.300 -0.071 0.000 1.244 168 P CA -0.256 62.812 63.100 -0.055 0.000 0.801 168 P CB 0.492 32.210 31.700 0.030 0.000 1.006 169 F N 0.414 120.371 119.950 0.011 0.000 2.293 169 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 169 F C 2.168 177.978 175.800 0.017 0.000 1.086 169 F CA 1.057 59.061 58.000 0.007 0.000 1.375 169 F CB -0.316 38.682 39.000 -0.003 0.000 1.045 169 F HN 0.047 nan 8.300 nan 0.000 0.516 170 V N -1.653 118.382 119.914 0.202 0.000 0.489 170 V HA -0.441 3.679 4.120 -0.000 0.000 0.092 170 V C 0.450 176.619 176.094 0.125 0.000 2.367 170 V CA 2.328 64.704 62.300 0.127 0.000 3.630 170 V CB -1.506 30.367 31.823 0.083 0.000 0.914 170 V HN 0.485 nan 8.190 nan 0.000 0.957 171 K N 0.030 120.513 120.400 0.139 0.000 2.395 171 K HA 0.900 5.220 4.320 -0.000 0.000 0.247 171 K C 0.714 177.378 176.600 0.107 0.000 0.973 171 K CA -0.172 56.181 56.287 0.110 0.000 0.828 171 K CB 2.440 34.992 32.500 0.087 0.000 1.272 171 K HN 0.350 nan 8.250 nan 0.000 0.439 172 A N 1.769 124.656 122.820 0.111 0.000 1.972 172 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 172 A C 2.014 179.642 177.584 0.073 0.000 1.169 172 A CA 1.968 54.105 52.037 0.168 0.000 0.635 172 A CB -1.337 17.819 19.000 0.259 0.000 0.810 172 A HN 0.967 nan 8.150 nan 0.000 0.446 173 G N 0.173 108.997 108.800 0.041 0.000 2.442 173 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 173 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 173 G C 1.368 176.261 174.900 -0.011 0.000 1.141 173 G CA 1.123 46.203 45.100 -0.033 0.000 0.763 173 G HN 0.560 nan 8.290 nan 0.000 0.554 174 N N 0.480 119.232 118.700 0.086 0.000 2.188 174 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 174 N C 2.059 177.588 175.510 0.032 0.000 1.018 174 N CA 0.640 53.801 53.050 0.186 0.000 0.858 174 N CB -0.214 38.447 38.487 0.290 0.000 0.989 174 N HN 0.140 nan 8.380 nan 0.000 0.426 175 K N 0.610 120.815 120.400 -0.324 0.000 2.097 175 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 175 K C 1.881 177.905 176.600 -0.960 0.000 1.050 175 K CA 0.827 56.567 56.287 -0.912 0.000 0.938 175 K CB -0.401 31.398 32.500 -1.169 0.000 0.718 175 K HN 0.367 nan 8.250 nan 0.000 0.442 176 H N 0.211 118.731 119.070 -0.916 0.000 2.289 176 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 176 H C 1.958 177.049 175.328 -0.396 0.000 1.091 176 H CA 2.216 57.862 56.048 -0.670 0.000 1.274 176 H CB -0.004 29.532 29.762 -0.377 0.000 1.364 176 H HN 0.271 nan 8.280 nan 0.000 0.490 177 H N 0.215 119.215 119.070 -0.118 0.000 2.387 177 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 177 H C 2.289 177.544 175.328 -0.121 0.000 1.090 177 H CA 1.382 57.379 56.048 -0.084 0.000 1.332 177 H CB -0.081 29.703 29.762 0.037 0.000 1.386 177 H HN 0.408 nan 8.280 nan 0.000 0.516 178 K N 0.271 120.653 120.400 -0.029 0.000 2.062 178 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 178 K C 2.034 178.570 176.600 -0.107 0.000 1.051 178 K CA 0.847 57.121 56.287 -0.021 0.000 0.941 178 K CB 0.048 32.569 32.500 0.035 0.000 0.719 178 K HN 0.064 nan 8.250 nan 0.000 0.440 179 M N 1.011 120.446 119.600 -0.275 0.000 2.296 179 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 179 M C 1.778 177.991 176.300 -0.145 0.000 1.064 179 M CA 1.328 56.484 55.300 -0.240 0.000 1.109 179 M CB 0.070 32.431 32.600 -0.400 0.000 1.396 179 M HN -0.053 nan 8.290 nan 0.000 0.430 180 K N -0.613 119.670 120.400 -0.194 0.000 2.439 180 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 180 K C 1.060 177.638 176.600 -0.038 0.000 1.041 180 K CA 1.080 57.281 56.287 -0.143 0.000 0.970 180 K CB 0.094 32.468 32.500 -0.210 0.000 0.773 180 K HN 0.320 nan 8.250 nan 0.000 0.479 181 A N 0.239 123.061 122.820 0.003 0.000 2.470 181 A HA 0.238 4.558 4.320 -0.000 0.000 0.251 181 A C 0.053 177.734 177.584 0.161 0.000 1.245 181 A CA -0.368 51.721 52.037 0.087 0.000 0.932 181 A CB 0.251 19.313 19.000 0.103 0.000 1.037 181 A HN -0.016 nan 8.150 nan 0.000 0.522 182 R N -1.621 118.936 120.500 0.096 0.000 2.960 182 R HA 0.509 4.849 4.340 -0.000 0.000 0.249 182 R C 0.361 176.720 176.300 0.098 0.000 1.192 182 R CA -0.266 55.912 56.100 0.131 0.000 1.035 182 R CB 0.594 30.938 30.300 0.072 0.000 1.234 182 R HN 0.101 nan 8.270 nan 0.000 0.493 183 G N 0.714 109.583 108.800 0.116 0.000 3.717 183 G HA2 0.248 4.207 3.960 -0.000 0.000 0.258 183 G HA3 0.248 4.207 3.960 -0.000 0.000 0.258 183 G C -0.706 174.262 174.900 0.112 0.000 1.088 183 G CA 0.112 45.272 45.100 0.101 0.000 1.737 183 G HN 0.299 nan 8.290 nan 0.000 0.648 184 T N -0.251 114.361 114.554 0.097 0.000 2.971 184 T HA 0.375 4.725 4.350 -0.000 0.000 0.304 184 T C -0.541 174.228 174.700 0.114 0.000 1.038 184 T CA -0.863 61.312 62.100 0.126 0.000 1.007 184 T CB 2.486 71.423 68.868 0.115 0.000 1.055 184 T HN 0.243 nan 8.240 nan 0.000 0.451 185 K N 1.891 122.375 120.400 0.140 0.000 2.297 185 K HA 0.495 4.815 4.320 -0.000 0.000 0.286 185 K C -1.558 175.151 176.600 0.180 0.000 1.053 185 K CA -0.479 55.848 56.287 0.066 0.000 0.940 185 K CB 0.553 33.066 32.500 0.020 0.000 1.019 185 K HN 0.697 nan 8.250 nan 0.000 0.475 186 W N 6.594 127.863 121.300 -0.052 0.000 3.256 186 W HA 0.430 5.090 4.660 -0.000 0.000 0.324 186 W C -2.308 174.192 176.519 -0.033 0.000 1.196 186 W CA -1.529 55.791 57.345 -0.040 0.000 1.206 186 W CB 1.151 30.574 29.460 -0.061 0.000 1.385 186 W HN 0.641 nan 8.180 nan 0.000 0.522 187 P HA 0.291 nan 4.420 nan 0.000 0.275 187 P C -1.079 175.891 177.300 -0.551 0.000 1.266 187 P CA -0.194 62.139 63.100 -1.277 0.000 0.793 187 P CB 0.853 31.804 31.700 -1.249 0.000 1.074 188 N N -0.156 118.272 118.700 -0.455 0.000 2.425 188 N HA 0.276 5.016 4.740 -0.000 0.000 0.268 188 N C -0.611 174.796 175.510 -0.172 0.000 0.991 188 N CA -0.390 52.543 53.050 -0.195 0.000 0.931 188 N CB 1.333 39.768 38.487 -0.088 0.000 1.130 188 N HN 0.104 nan 8.380 nan 0.000 0.493 189 V N 2.887 122.721 119.914 -0.132 0.000 2.439 189 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 189 V C 0.835 176.865 176.094 -0.107 0.000 1.039 189 V CA -0.735 61.496 62.300 -0.115 0.000 0.913 189 V CB 0.999 32.763 31.823 -0.098 0.000 0.983 189 V HN 0.486 nan 8.190 nan 0.000 0.460 190 R N 2.761 123.206 120.500 -0.092 0.000 2.590 190 R HA 0.247 4.587 4.340 -0.000 0.000 0.274 190 R C 1.570 177.782 176.300 -0.148 0.000 1.061 190 R CA 0.669 56.715 56.100 -0.089 0.000 1.081 190 R CB 0.443 30.718 30.300 -0.042 0.000 0.984 190 R HN 0.938 nan 8.270 nan 0.000 0.448 191 G N 1.230 109.871 108.800 -0.264 0.000 2.432 191 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 191 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 191 G C 1.070 175.918 174.900 -0.087 0.000 1.135 191 G CA 0.402 45.183 45.100 -0.531 0.000 0.767 191 G HN 0.415 nan 8.290 nan 0.000 0.550 192 V N 0.911 120.848 119.914 0.038 0.000 2.913 192 V HA 0.055 4.175 4.120 -0.000 0.000 0.260 192 V C 2.786 178.885 176.094 0.007 0.000 1.098 192 V CA 1.557 63.887 62.300 0.051 0.000 1.121 192 V CB -0.093 31.740 31.823 0.017 0.000 0.714 192 V HN 0.458 nan 8.190 nan 0.000 0.487 193 A N -1.297 121.513 122.820 -0.017 0.000 2.308 193 A HA 0.418 4.738 4.320 -0.000 0.000 0.217 193 A C 1.002 178.576 177.584 -0.017 0.000 1.216 193 A CA 0.029 52.055 52.037 -0.019 0.000 0.864 193 A CB -0.101 18.880 19.000 -0.032 0.000 0.902 193 A HN 0.469 nan 8.150 nan 0.000 0.499 194 M N -0.183 119.410 119.600 -0.012 0.000 2.527 194 M HA 0.308 4.788 4.480 -0.000 0.000 0.283 194 M C -0.262 176.054 176.300 0.026 0.000 1.188 194 M CA -0.846 54.457 55.300 0.004 0.000 0.941 194 M CB 0.376 32.980 32.600 0.006 0.000 1.498 194 M HN 0.058 nan 8.290 nan 0.000 0.510 195 N N 0.121 118.838 118.700 0.029 0.000 2.445 195 N HA 0.276 5.016 4.740 -0.000 0.000 0.264 195 N C 0.488 176.023 175.510 0.043 0.000 1.227 195 N CA 0.000 53.067 53.050 0.029 0.000 0.963 195 N CB 1.116 39.615 38.487 0.020 0.000 1.188 195 N HN 0.761 nan 8.380 nan 0.000 0.491 196 A N 0.850 123.690 122.820 0.034 0.000 1.940 196 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 196 A C 2.098 179.697 177.584 0.026 0.000 1.176 196 A CA 1.462 53.519 52.037 0.034 0.000 0.631 196 A CB -0.712 18.301 19.000 0.022 0.000 0.814 196 A HN 0.478 nan 8.150 nan 0.000 0.446 197 V N 0.310 120.236 119.914 0.020 0.000 2.407 197 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 197 V C 1.689 177.792 176.094 0.014 0.000 1.055 197 V CA 2.709 65.015 62.300 0.011 0.000 1.049 197 V CB -0.527 31.302 31.823 0.009 0.000 0.662 197 V HN 0.576 nan 8.190 nan 0.000 0.455 198 D N -1.934 118.487 120.400 0.034 0.000 2.305 198 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 198 D C 0.496 176.856 176.300 0.100 0.000 0.974 198 D CA 0.713 54.745 54.000 0.053 0.000 0.871 198 D CB 0.262 41.095 40.800 0.056 0.000 0.947 198 D HN 0.660 nan 8.370 nan 0.000 0.516 199 H N -2.255 116.796 119.070 -0.032 0.000 3.094 199 H HA 0.191 4.747 4.556 -0.000 0.000 0.346 199 H C -2.159 173.137 175.328 -0.053 0.000 1.238 199 H CA -0.996 55.014 56.048 -0.063 0.000 1.209 199 H CB 2.216 31.945 29.762 -0.055 0.000 1.911 199 H HN -0.341 nan 8.280 nan 0.000 0.540 200 P HA -0.072 nan 4.420 nan 0.000 0.219 200 P C 0.575 177.990 177.300 0.192 0.000 1.146 200 P CA 1.377 64.391 63.100 -0.144 0.000 0.808 200 P CB 0.163 31.657 31.700 -0.343 0.000 0.779 201 F N -1.692 118.365 119.950 0.178 0.000 2.765 201 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 201 F C 1.684 177.509 175.800 0.042 0.000 1.111 201 F CA -0.875 57.195 58.000 0.116 0.000 1.359 201 F CB 0.077 39.176 39.000 0.164 0.000 1.097 201 F HN -0.117 nan 8.300 nan 0.000 0.577 202 G N 0.375 109.323 108.800 0.247 0.000 2.572 202 G HA2 0.465 4.425 3.960 -0.000 0.000 0.261 202 G HA3 0.465 4.425 3.960 -0.000 0.000 0.261 202 G C 0.194 175.125 174.900 0.051 0.000 1.197 202 G CA 0.419 45.590 45.100 0.120 0.000 0.870 202 G HN 0.449 nan 8.290 nan 0.000 0.548 203 G N -1.477 107.338 108.800 0.025 0.000 2.610 203 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 203 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 203 G C 0.484 175.381 174.900 -0.005 0.000 1.309 203 G CA 0.406 45.512 45.100 0.011 0.000 0.906 203 G HN 2.910 nan 8.290 nan 0.000 0.521 204 G N -2.169 106.639 108.800 0.013 0.000 2.733 204 G HA2 0.440 4.400 3.960 -0.000 0.000 0.686 204 G HA3 0.440 4.400 3.960 -0.000 0.000 0.686 204 G C 1.220 176.155 174.900 0.058 0.000 1.373 204 G CA 0.837 45.965 45.100 0.047 0.000 0.838 204 G HN 2.448 nan 8.290 nan 0.000 0.588 205 G N -0.186 108.659 108.800 0.074 0.000 2.985 205 G HA2 0.432 4.392 3.960 -0.000 0.000 0.209 205 G HA3 0.432 4.392 3.960 -0.000 0.000 0.209 205 G C 0.714 175.649 174.900 0.058 0.000 1.165 205 G CA 1.232 46.364 45.100 0.053 0.000 0.776 205 G HN 1.005 nan 8.290 nan 0.000 0.541 206 R N -0.416 120.145 120.500 0.102 0.000 2.707 206 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 206 R C -1.472 174.937 176.300 0.182 0.000 1.011 206 R CA -0.688 55.478 56.100 0.110 0.000 0.893 206 R CB 0.955 31.300 30.300 0.075 0.000 1.233 206 R HN 0.035 nan 8.270 nan 0.000 0.464 207 Q N 2.880 122.754 119.800 0.123 0.000 2.337 207 Q HA 0.229 4.569 4.340 -0.000 0.000 0.255 207 Q C -1.214 174.876 176.000 0.149 0.000 0.997 207 Q CA -0.066 55.793 55.803 0.093 0.000 0.925 207 Q CB 0.691 29.452 28.738 0.039 0.000 1.212 207 Q HN 0.691 nan 8.270 nan 0.000 0.436 208 H N -0.030 119.014 119.070 -0.043 0.000 3.060 208 H HA 0.453 5.009 4.556 -0.000 0.000 0.330 208 H C -3.034 172.219 175.328 -0.127 0.000 1.305 208 H CA -2.126 53.871 56.048 -0.085 0.000 1.209 208 H CB 0.821 30.542 29.762 -0.068 0.000 1.913 208 H HN 0.253 nan 8.280 nan 0.000 0.534 209 P HA 0.168 nan 4.420 nan 0.000 0.281 209 P C 0.541 177.632 177.300 -0.348 0.000 1.252 209 P CA -0.173 62.600 63.100 -0.544 0.000 0.778 209 P CB 1.367 32.435 31.700 -1.053 0.000 0.895 210 G N 2.679 111.317 108.800 -0.269 0.000 3.374 210 G HA2 0.085 4.045 3.960 -0.000 0.000 0.252 210 G HA3 0.085 4.045 3.960 -0.000 0.000 0.252 210 G C 0.346 175.242 174.900 -0.006 0.000 1.326 210 G CA 0.060 45.089 45.100 -0.118 0.000 1.133 210 G HN 0.446 nan 8.290 nan 0.000 0.528 211 K N -0.547 119.839 120.400 -0.024 0.000 2.658 211 K HA 0.274 4.594 4.320 -0.000 0.000 0.293 211 K C -2.896 173.699 176.600 -0.008 0.000 1.026 211 K CA -1.303 55.000 56.287 0.027 0.000 0.871 211 K CB 2.295 34.858 32.500 0.105 0.000 1.524 211 K HN -0.124 nan 8.250 nan 0.000 0.400 212 P HA 0.144 nan 4.420 nan 0.000 0.275 212 P C -0.415 176.926 177.300 0.068 0.000 1.227 212 P CA -0.130 62.981 63.100 0.018 0.000 0.781 212 P CB 0.835 32.553 31.700 0.031 0.000 0.906 213 K N 0.435 120.862 120.400 0.044 0.000 2.217 213 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 213 K C 0.630 177.337 176.600 0.178 0.000 1.051 213 K CA 0.673 57.061 56.287 0.168 0.000 0.952 213 K CB -0.083 32.475 32.500 0.096 0.000 0.736 213 K HN 0.380 nan 8.250 nan 0.000 0.453 214 S N 1.716 117.476 115.700 0.101 0.000 2.443 214 S HA 0.123 4.593 4.470 -0.000 0.000 0.284 214 S C -0.223 174.421 174.600 0.072 0.000 1.206 214 S CA -0.340 57.906 58.200 0.077 0.000 1.074 214 S CB 0.178 63.408 63.200 0.050 0.000 0.963 214 S HN 0.107 nan 8.310 nan 0.000 0.501 215 I N 3.084 123.693 120.570 0.065 0.000 2.460 215 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 215 I C 0.383 176.515 176.117 0.025 0.000 0.989 215 I CA -0.199 61.127 61.300 0.043 0.000 1.173 215 I CB 1.811 39.830 38.000 0.032 0.000 1.338 215 I HN 0.549 nan 8.210 nan 0.000 0.456 216 S N 5.797 121.507 115.700 0.017 0.000 2.568 216 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 216 S C 1.427 176.029 174.600 0.004 0.000 1.338 216 S CA -0.068 58.138 58.200 0.010 0.000 1.045 216 S CB 0.544 63.748 63.200 0.007 0.000 0.873 216 S HN 0.686 nan 8.310 nan 0.000 0.516 217 R N 2.426 122.928 120.500 0.004 0.000 2.120 217 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 217 R C 0.990 177.287 176.300 -0.004 0.000 1.123 217 R CA 1.201 57.302 56.100 0.001 0.000 0.975 217 R CB -0.897 29.404 30.300 0.002 0.000 0.866 217 R HN 0.675 nan 8.270 nan 0.000 0.446 218 N N 0.714 119.412 118.700 -0.004 0.000 2.571 218 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 218 N C 0.020 175.523 175.510 -0.012 0.000 1.154 218 N CA 0.292 53.337 53.050 -0.007 0.000 0.907 218 N CB -0.003 38.481 38.487 -0.004 0.000 0.977 218 N HN 0.117 nan 8.380 nan 0.000 0.449 219 A N 2.201 125.013 122.820 -0.014 0.000 2.440 219 A HA 0.325 4.645 4.320 -0.000 0.000 0.251 219 A C -1.868 175.698 177.584 -0.031 0.000 1.089 219 A CA -0.967 51.056 52.037 -0.023 0.000 0.779 219 A CB 0.152 19.136 19.000 -0.026 0.000 1.022 219 A HN 0.033 nan 8.150 nan 0.000 0.492 220 P HA 0.288 nan 4.420 nan 0.000 0.276 220 P C -2.845 174.422 177.300 -0.055 0.000 1.244 220 P CA -1.636 61.440 63.100 -0.041 0.000 0.801 220 P CB 0.188 31.865 31.700 -0.038 0.000 1.006 221 P HA 0.091 nan 4.420 nan 0.000 0.271 221 P C 0.771 178.022 177.300 -0.082 0.000 1.233 221 P CA 0.815 63.874 63.100 -0.068 0.000 0.764 221 P CB 0.124 31.788 31.700 -0.060 0.000 0.825 222 G N 3.605 112.339 108.800 -0.109 0.000 2.380 222 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.197 222 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.197 222 G C 1.023 175.819 174.900 -0.173 0.000 1.001 222 G CA 0.042 45.064 45.100 -0.131 0.000 0.668 222 G HN 0.575 nan 8.290 nan 0.000 0.483 223 R N 0.474 120.885 120.500 -0.148 0.000 2.342 223 R HA 0.292 4.632 4.340 -0.000 0.000 0.204 223 R C 0.971 177.175 176.300 -0.160 0.000 0.882 223 R CA 0.242 56.248 56.100 -0.156 0.000 1.041 223 R CB 0.139 30.382 30.300 -0.095 0.000 1.188 223 R HN 0.097 nan 8.270 nan 0.000 0.598 224 K N 2.453 122.777 120.400 -0.127 0.000 2.083 224 K HA 0.096 4.416 4.320 -0.000 0.000 0.246 224 K C -0.698 175.828 176.600 -0.123 0.000 1.160 224 K CA -0.154 56.075 56.287 -0.098 0.000 1.060 224 K CB 0.174 32.636 32.500 -0.062 0.000 1.417 224 K HN 0.084 nan 8.250 nan 0.000 0.329 225 V N -0.565 119.243 119.914 -0.176 0.000 3.158 225 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 225 V C 0.515 176.538 176.094 -0.119 0.000 1.181 225 V CA -0.021 62.157 62.300 -0.204 0.000 1.054 225 V CB 1.065 32.629 31.823 -0.432 0.000 1.085 225 V HN 0.776 nan 8.190 nan 0.000 0.446 226 G N 1.218 110.012 108.800 -0.009 0.000 2.514 226 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.265 226 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.265 226 G C -0.577 174.415 174.900 0.153 0.000 1.150 226 G CA 0.434 45.677 45.100 0.239 0.000 0.959 226 G HN 1.132 nan 8.290 nan 0.000 0.556 227 D N 1.848 122.344 120.400 0.159 0.000 2.441 227 D HA 0.446 5.086 4.640 -0.000 0.000 0.221 227 D C 0.686 177.026 176.300 0.068 0.000 1.156 227 D CA -0.053 54.006 54.000 0.098 0.000 0.896 227 D CB 0.216 41.069 40.800 0.090 0.000 1.028 227 D HN 0.523 nan 8.370 nan 0.000 0.509 228 I N 1.465 122.064 120.570 0.049 0.000 2.578 228 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 228 I C 1.185 177.319 176.117 0.028 0.000 1.126 228 I CA -0.203 61.115 61.300 0.030 0.000 1.380 228 I CB 0.218 38.230 38.000 0.019 0.000 1.408 228 I HN 0.402 nan 8.210 nan 0.000 0.532 229 A N 4.628 127.463 122.820 0.025 0.000 2.596 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.300 229 A C 0.858 178.455 177.584 0.023 0.000 1.495 229 A CA 0.779 52.828 52.037 0.021 0.000 0.769 229 A CB -2.040 16.969 19.000 0.015 0.000 1.047 229 A HN 0.908 nan 8.150 nan 0.000 0.436 230 S N -0.961 114.757 115.700 0.029 0.000 2.533 230 S HA 0.371 4.841 4.470 -0.000 0.000 0.282 230 S C 0.884 175.497 174.600 0.022 0.000 1.304 230 S CA 0.195 58.411 58.200 0.027 0.000 1.063 230 S CB 1.160 64.380 63.200 0.034 0.000 0.881 230 S HN 0.535 nan 8.310 nan 0.000 0.493 231 K N 2.056 122.467 120.400 0.019 0.000 2.228 231 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 231 K C 0.761 177.370 176.600 0.015 0.000 1.051 231 K CA 0.731 57.027 56.287 0.015 0.000 0.960 231 K CB -0.059 32.448 32.500 0.013 0.000 0.743 231 K HN 0.881 nan 8.250 nan 0.000 0.458 232 R N -0.582 119.929 120.500 0.017 0.000 2.690 232 R HA 0.265 4.605 4.340 -0.000 0.000 0.269 232 R C -1.199 175.113 176.300 0.020 0.000 1.037 232 R CA -0.901 55.209 56.100 0.017 0.000 0.877 232 R CB 1.064 31.372 30.300 0.014 0.000 1.255 232 R HN -0.065 nan 8.270 nan 0.000 0.467 233 T N -1.603 112.962 114.554 0.019 0.000 2.887 233 T HA 0.868 5.218 4.350 -0.000 0.000 0.292 233 T C 0.518 175.228 174.700 0.017 0.000 1.087 233 T CA -0.280 61.833 62.100 0.021 0.000 1.009 233 T CB 1.592 70.474 68.868 0.023 0.000 1.203 233 T HN 1.610 nan 8.240 nan 0.000 0.518 234 G N 0.688 109.499 108.800 0.018 0.000 2.728 234 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.294 234 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.294 234 G C 0.084 174.993 174.900 0.015 0.000 1.342 234 G CA 0.031 45.140 45.100 0.015 0.000 0.866 234 G HN 0.888 nan 8.290 nan 0.000 0.534 235 R N -0.097 120.410 120.500 0.013 0.000 2.144 235 R HA 0.312 4.652 4.340 -0.000 0.000 0.195 235 R C 1.839 178.145 176.300 0.010 0.000 1.077 235 R CA 0.460 56.568 56.100 0.013 0.000 1.120 235 R CB -0.242 30.066 30.300 0.013 0.000 1.060 235 R HN 0.908 nan 8.270 nan 0.000 0.520 236 G N 0.263 109.068 108.800 0.009 0.000 2.616 236 G HA2 0.424 4.384 3.960 -0.000 0.000 0.268 236 G HA3 0.424 4.384 3.960 -0.000 0.000 0.268 236 G C 0.136 175.040 174.900 0.007 0.000 1.213 236 G CA 0.335 45.440 45.100 0.008 0.000 0.926 236 G HN 0.463 nan 8.290 nan 0.000 0.523 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925