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 3cpw_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 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.010 120.504 120.500 -0.010 0.000 2.832 2 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 2 R C -0.155 176.135 176.300 -0.016 0.000 0.996 2 R CA -1.016 55.079 56.100 -0.008 0.000 0.977 2 R CB 1.491 31.793 30.300 0.003 0.000 1.168 2 R HN 0.360 nan 8.270 nan 0.000 0.482 3 R N 2.525 123.015 120.500 -0.018 0.000 2.522 3 R HA 0.073 4.413 4.340 -0.000 0.000 0.284 3 R C 0.674 176.962 176.300 -0.020 0.000 1.032 3 R CA 0.063 56.145 56.100 -0.030 0.000 1.049 3 R CB -0.284 29.996 30.300 -0.033 0.000 0.956 3 R HN 0.606 nan 8.270 nan 0.000 0.422 4 I N -0.814 119.736 120.570 -0.032 0.000 3.079 4 I HA -0.031 4.139 4.170 -0.000 0.000 0.295 4 I C 1.657 177.774 176.117 0.000 0.000 1.094 4 I CA -0.496 60.805 61.300 0.002 0.000 1.295 4 I CB 0.554 38.544 38.000 -0.017 0.000 1.443 4 I HN 0.589 nan 8.210 nan 0.000 0.607 5 Q N 2.549 122.373 119.800 0.040 0.000 2.152 5 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 5 Q C 1.914 177.884 176.000 -0.051 0.000 0.985 5 Q CA 2.360 58.187 55.803 0.039 0.000 0.863 5 Q CB -0.488 28.309 28.738 0.100 0.000 0.904 5 Q HN 1.049 nan 8.270 nan 0.000 0.422 6 G N 0.019 108.797 108.800 -0.038 0.000 2.462 6 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 6 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 6 G C 1.129 175.943 174.900 -0.143 0.000 1.121 6 G CA 0.804 45.857 45.100 -0.078 0.000 0.758 6 G HN 0.448 nan 8.290 nan 0.000 0.559 7 Q N -0.841 118.880 119.800 -0.132 0.000 2.354 7 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 7 Q C 2.749 178.628 176.000 -0.200 0.000 0.933 7 Q CA 0.151 55.871 55.803 -0.140 0.000 0.901 7 Q CB 0.138 28.820 28.738 -0.093 0.000 1.007 7 Q HN 0.191 nan 8.270 nan 0.000 0.495 8 R N 0.670 121.014 120.500 -0.262 0.000 2.075 8 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 8 R C 1.982 177.837 176.300 -0.742 0.000 1.126 8 R CA 1.137 57.030 56.100 -0.345 0.000 0.963 8 R CB -0.201 29.984 30.300 -0.192 0.000 0.858 8 R HN 0.137 nan 8.270 nan 0.000 0.435 9 R N -0.747 119.075 120.500 -1.130 0.000 2.143 9 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 9 R C 2.274 178.293 176.300 -0.469 0.000 1.126 9 R CA 1.826 57.242 56.100 -1.141 0.000 0.927 9 R CB -1.141 28.834 30.300 -0.541 0.000 0.860 9 R HN 0.441 nan 8.270 nan 0.000 0.433 10 G N 1.083 109.711 108.800 -0.287 0.000 2.545 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G C 1.281 176.115 174.900 -0.110 0.000 1.126 10 G CA 1.071 46.081 45.100 -0.150 0.000 0.754 10 G HN 0.363 nan 8.290 nan 0.000 0.583 11 R N 0.227 120.651 120.500 -0.127 0.000 2.293 11 R HA 0.076 4.416 4.340 -0.000 0.000 0.219 11 R C 1.863 178.154 176.300 -0.015 0.000 1.091 11 R CA 0.434 56.499 56.100 -0.059 0.000 1.004 11 R CB -0.357 29.916 30.300 -0.046 0.000 0.865 11 R HN 0.431 nan 8.270 nan 0.000 0.469 12 G N 2.065 110.858 108.800 -0.011 0.000 2.273 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 12 G C 0.296 175.257 174.900 0.103 0.000 1.047 12 G CA 0.600 45.733 45.100 0.055 0.000 0.869 12 G HN 0.481 nan 8.290 nan 0.000 0.502 13 T N -2.932 111.725 114.554 0.171 0.000 2.788 13 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 13 T C 1.617 176.408 174.700 0.152 0.000 1.007 13 T CA 0.668 62.864 62.100 0.159 0.000 1.005 13 T CB 1.626 70.607 68.868 0.188 0.000 1.012 13 T HN 0.634 nan 8.240 nan 0.000 0.530 14 S N 0.548 116.291 115.700 0.072 0.000 2.381 14 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 14 S C 2.104 176.698 174.600 -0.011 0.000 1.052 14 S CA 2.267 60.483 58.200 0.026 0.000 1.068 14 S CB -1.397 61.801 63.200 -0.002 0.000 0.918 14 S HN 0.868 nan 8.310 nan 0.000 0.448 15 T N 0.604 115.114 114.554 -0.074 0.000 2.778 15 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 15 T C 1.080 175.523 174.700 -0.429 0.000 1.050 15 T CA 1.618 63.538 62.100 -0.300 0.000 1.137 15 T CB -0.388 68.166 68.868 -0.522 0.000 0.860 15 T HN 0.533 nan 8.240 nan 0.000 0.468 16 F N 0.136 120.095 119.950 0.015 0.000 2.721 16 F HA 0.349 4.876 4.527 -0.000 0.000 0.301 16 F C 1.411 177.221 175.800 0.016 0.000 1.096 16 F CA -0.511 57.500 58.000 0.019 0.000 1.308 16 F CB 0.042 39.052 39.000 0.016 0.000 1.086 16 F HN -0.202 nan 8.300 nan 0.000 0.587 17 R N 0.860 121.443 120.500 0.139 0.000 2.637 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 17 R C 0.036 176.357 176.300 0.035 0.000 1.089 17 R CA -0.206 55.944 56.100 0.084 0.000 1.177 17 R CB 0.589 30.923 30.300 0.057 0.000 1.091 17 R HN 0.106 nan 8.270 nan 0.000 0.540 18 A N 2.717 125.544 122.820 0.011 0.000 2.304 18 A HA 0.346 4.666 4.320 -0.000 0.000 0.301 18 A C -1.995 175.465 177.584 -0.206 0.000 1.132 18 A CA -1.562 50.440 52.037 -0.058 0.000 0.819 18 A CB 0.463 19.472 19.000 0.016 0.000 1.094 18 A HN 0.563 nan 8.150 nan 0.000 0.492 19 P HA 0.052 nan 4.420 nan 0.000 0.232 19 P C 0.545 177.345 177.300 -0.833 0.000 1.738 19 P CA 0.194 63.028 63.100 -0.444 0.000 0.948 19 P CB -0.117 31.350 31.700 -0.388 0.000 1.943 20 S N 1.395 116.759 115.700 -0.559 0.000 2.380 20 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 20 S C 1.795 176.245 174.600 -0.249 0.000 1.043 20 S CA 1.611 59.551 58.200 -0.433 0.000 1.038 20 S CB -1.111 62.030 63.200 -0.099 0.000 0.872 20 S HN 0.641 nan 8.310 nan 0.000 0.456 21 H N 0.548 119.527 119.070 -0.152 0.000 2.557 21 H HA 0.110 4.666 4.556 -0.000 0.000 0.287 21 H C 1.709 177.006 175.328 -0.052 0.000 1.043 21 H CA 0.966 56.972 56.048 -0.071 0.000 1.226 21 H CB -0.275 29.452 29.762 -0.057 0.000 1.361 21 H HN 0.323 nan 8.280 nan 0.000 0.592 22 R N -0.488 119.652 120.500 -0.601 0.000 2.335 22 R HA 0.165 4.505 4.340 -0.000 0.000 0.210 22 R C -0.156 176.126 176.300 -0.030 0.000 0.892 22 R CA -0.231 55.653 56.100 -0.360 0.000 1.048 22 R CB 0.510 30.517 30.300 -0.490 0.000 1.067 22 R HN 0.267 nan 8.270 nan 0.000 0.524 23 Y N 0.925 121.150 120.300 -0.125 0.000 2.336 23 Y HA 0.002 4.552 4.550 -0.000 0.000 0.331 23 Y C 1.417 177.287 175.900 -0.051 0.000 1.211 23 Y CA -0.480 57.574 58.100 -0.077 0.000 1.346 23 Y CB 1.195 39.617 38.460 -0.063 0.000 1.271 23 Y HN -0.114 nan 8.280 nan 0.000 0.538 24 K N 2.141 122.600 120.400 0.097 0.000 2.005 24 K HA 0.209 4.529 4.320 -0.000 0.000 0.214 24 K C -0.045 176.568 176.600 0.021 0.000 1.030 24 K CA 0.690 56.998 56.287 0.035 0.000 0.955 24 K CB -0.055 32.442 32.500 -0.005 0.000 0.767 24 K HN 0.638 nan 8.250 nan 0.000 0.446 25 A N 0.906 123.716 122.820 -0.017 0.000 2.469 25 A HA 0.197 4.517 4.320 -0.000 0.000 0.299 25 A C -1.457 176.101 177.584 -0.043 0.000 1.098 25 A CA -0.630 51.396 52.037 -0.018 0.000 0.737 25 A CB 1.363 20.355 19.000 -0.014 0.000 1.312 25 A HN 0.385 nan 8.150 nan 0.000 0.414 26 D N 2.563 122.943 120.400 -0.034 0.000 2.631 26 D HA 0.173 4.813 4.640 -0.000 0.000 0.227 26 D C -0.290 175.970 176.300 -0.066 0.000 1.146 26 D CA -0.227 53.743 54.000 -0.050 0.000 1.009 26 D CB -0.156 40.625 40.800 -0.032 0.000 1.057 26 D HN 0.505 nan 8.370 nan 0.000 0.509 27 L N 2.629 123.803 121.223 -0.081 0.000 3.825 27 L HA -0.073 4.267 4.340 -0.000 0.000 0.314 27 L C 0.754 177.542 176.870 -0.137 0.000 1.349 27 L CA 0.772 55.558 54.840 -0.091 0.000 1.174 27 L CB -0.747 41.252 42.059 -0.098 0.000 1.523 27 L HN 0.153 nan 8.230 nan 0.000 0.401 28 E N 0.801 120.931 120.200 -0.117 0.000 2.195 28 E HA 0.305 4.655 4.350 -0.000 0.000 0.271 28 E C -0.320 176.216 176.600 -0.107 0.000 0.923 28 E CA -1.044 55.264 56.400 -0.154 0.000 0.790 28 E CB 1.328 30.971 29.700 -0.094 0.000 1.155 28 E HN 0.312 nan 8.360 nan 0.000 0.402 29 H N 2.181 121.234 119.070 -0.029 0.000 3.001 29 H HA 0.024 4.580 4.556 -0.000 0.000 0.334 29 H C 0.469 175.759 175.328 -0.063 0.000 1.034 29 H CA 0.641 56.672 56.048 -0.028 0.000 1.420 29 H CB 0.347 30.097 29.762 -0.020 0.000 1.405 29 H HN 0.257 nan 8.280 nan 0.000 0.593 30 R N 2.012 122.531 120.500 0.031 0.000 2.738 30 R HA 0.076 4.416 4.340 -0.000 0.000 0.268 30 R C 0.158 176.415 176.300 -0.071 0.000 1.062 30 R CA -0.071 55.962 56.100 -0.113 0.000 1.158 30 R CB 0.592 30.690 30.300 -0.337 0.000 1.046 30 R HN 0.523 nan 8.270 nan 0.000 0.493 31 K N 1.485 121.831 120.400 -0.091 0.000 2.253 31 K HA 0.277 4.597 4.320 -0.000 0.000 0.277 31 K C -0.946 175.610 176.600 -0.074 0.000 1.053 31 K CA -0.446 55.805 56.287 -0.061 0.000 0.892 31 K CB 1.706 34.176 32.500 -0.049 0.000 1.102 31 K HN 0.172 nan 8.250 nan 0.000 0.469 32 V N 3.618 123.500 119.914 -0.054 0.000 2.459 32 V HA 0.046 4.166 4.120 -0.000 0.000 0.295 32 V C 0.718 176.795 176.094 -0.029 0.000 1.029 32 V CA -0.630 61.643 62.300 -0.046 0.000 0.874 32 V CB 1.456 33.258 31.823 -0.035 0.000 0.985 32 V HN 0.743 nan 8.190 nan 0.000 0.438 33 E N 2.045 122.231 120.200 -0.024 0.000 2.049 33 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 33 E C 0.636 177.229 176.600 -0.012 0.000 1.007 33 E CA 1.738 58.128 56.400 -0.016 0.000 0.809 33 E CB 0.082 29.775 29.700 -0.012 0.000 0.749 33 E HN 0.800 nan 8.360 nan 0.000 0.450 34 D N -4.965 115.429 120.400 -0.009 0.000 3.178 34 D HA 0.168 4.808 4.640 -0.000 0.000 0.301 34 D C 0.370 176.669 176.300 -0.001 0.000 1.117 34 D CA 0.588 54.585 54.000 -0.005 0.000 0.715 34 D CB 0.120 40.917 40.800 -0.004 0.000 1.333 34 D HN 0.280 nan 8.370 nan 0.000 0.473 35 G N 1.373 110.174 108.800 0.001 0.000 2.358 35 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.224 35 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.224 35 G C 0.653 175.558 174.900 0.009 0.000 1.073 35 G CA 1.241 46.344 45.100 0.005 0.000 0.635 35 G HN 1.467 nan 8.290 nan 0.000 0.509 36 D N -1.875 118.531 120.400 0.010 0.000 2.439 36 D HA -0.281 4.359 4.640 -0.000 0.000 0.172 36 D C 2.164 178.482 176.300 0.030 0.000 1.026 36 D CA 3.051 57.061 54.000 0.017 0.000 1.043 36 D CB -1.697 39.111 40.800 0.014 0.000 1.098 36 D HN 1.892 nan 8.370 nan 0.000 0.467 37 V N -0.815 119.115 119.914 0.027 0.000 2.495 37 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 37 V C 1.598 177.726 176.094 0.057 0.000 1.097 37 V CA 1.491 63.812 62.300 0.034 0.000 1.105 37 V CB -0.965 30.875 31.823 0.028 0.000 0.678 37 V HN 0.435 nan 8.190 nan 0.000 0.469 38 I N 2.263 122.876 120.570 0.071 0.000 2.752 38 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 38 I C 0.515 176.749 176.117 0.195 0.000 1.180 38 I CA 1.260 62.641 61.300 0.135 0.000 1.404 38 I CB -0.747 37.314 38.000 0.103 0.000 1.389 38 I HN 0.608 nan 8.210 nan 0.000 0.549 39 A N 5.146 128.091 122.820 0.209 0.000 2.556 39 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 39 A C -0.200 177.368 177.584 -0.027 0.000 1.091 39 A CA -0.087 52.011 52.037 0.101 0.000 0.704 39 A CB 2.014 21.033 19.000 0.032 0.000 1.300 39 A HN 0.780 nan 8.150 nan 0.000 0.406 40 G N -0.827 107.783 108.800 -0.317 0.000 2.687 40 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 40 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 40 G C -1.195 173.492 174.900 -0.356 0.000 1.420 40 G CA -0.335 44.450 45.100 -0.526 0.000 0.796 40 G HN 0.846 nan 8.290 nan 0.000 0.485 41 T N 0.458 114.837 114.554 -0.291 0.000 2.807 41 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 41 T C 0.011 174.613 174.700 -0.163 0.000 0.993 41 T CA -0.322 61.671 62.100 -0.178 0.000 0.970 41 T CB 1.763 70.567 68.868 -0.107 0.000 0.950 41 T HN 0.424 nan 8.240 nan 0.000 0.441 42 V N 4.538 124.379 119.914 -0.123 0.000 2.425 42 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 42 V C 1.303 177.362 176.094 -0.060 0.000 1.017 42 V CA 0.316 62.564 62.300 -0.087 0.000 1.062 42 V CB 0.392 32.179 31.823 -0.060 0.000 0.997 42 V HN 0.857 nan 8.190 nan 0.000 0.476 43 V N 3.409 123.292 119.914 -0.050 0.000 2.992 43 V HA 0.148 4.268 4.120 -0.000 0.000 0.250 43 V C 0.474 176.557 176.094 -0.018 0.000 1.090 43 V CA 1.193 63.474 62.300 -0.031 0.000 1.101 43 V CB 0.050 31.858 31.823 -0.025 0.000 0.743 43 V HN 1.036 nan 8.190 nan 0.000 0.468 44 D N -1.915 118.476 120.400 -0.015 0.000 2.728 44 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 44 D C -1.706 174.592 176.300 -0.003 0.000 1.225 44 D CA -0.474 53.522 54.000 -0.007 0.000 0.748 44 D CB 1.381 42.180 40.800 -0.000 0.000 1.326 44 D HN -0.173 nan 8.370 nan 0.000 0.426 45 I N 1.905 122.476 120.570 0.001 0.000 2.412 45 I HA 0.460 4.630 4.170 -0.000 0.000 0.296 45 I C 0.315 176.442 176.117 0.016 0.000 0.987 45 I CA -0.404 60.899 61.300 0.006 0.000 1.180 45 I CB 1.280 39.283 38.000 0.005 0.000 1.340 45 I HN 0.443 nan 8.210 nan 0.000 0.455 46 E N 2.568 122.781 120.200 0.021 0.000 2.445 46 E HA 0.347 4.697 4.350 -0.000 0.000 0.273 46 E C -1.381 175.258 176.600 0.064 0.000 0.961 46 E CA -0.905 55.520 56.400 0.041 0.000 0.807 46 E CB 2.387 32.105 29.700 0.029 0.000 1.362 46 E HN 0.512 nan 8.360 nan 0.000 0.453 47 H N 0.689 119.749 119.070 -0.016 0.000 2.489 47 H HA 0.183 4.739 4.556 -0.000 0.000 0.322 47 H C -1.235 174.077 175.328 -0.027 0.000 1.091 47 H CA -0.367 55.669 56.048 -0.021 0.000 1.291 47 H CB 0.915 30.667 29.762 -0.016 0.000 1.436 47 H HN 0.241 nan 8.280 nan 0.000 0.480 48 D N 5.784 125.866 120.400 -0.530 0.000 2.396 48 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 48 D C -1.851 174.076 176.300 -0.622 0.000 1.121 48 D CA -2.624 51.120 54.000 -0.427 0.000 0.853 48 D CB 1.654 42.279 40.800 -0.291 0.000 1.043 48 D HN 0.405 nan 8.370 nan 0.000 0.500 49 P HA -0.092 nan 4.420 nan 0.000 0.218 49 P C 0.724 177.919 177.300 -0.175 0.000 1.148 49 P CA 1.045 64.064 63.100 -0.135 0.000 0.822 49 P CB 0.309 32.070 31.700 0.101 0.000 0.784 50 A N -0.805 121.726 122.820 -0.481 0.000 2.123 50 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 50 A C 1.842 179.214 177.584 -0.354 0.000 1.152 50 A CA 0.738 52.349 52.037 -0.711 0.000 0.728 50 A CB -0.373 17.761 19.000 -1.444 0.000 0.814 50 A HN 0.123 nan 8.150 nan 0.000 0.464 51 R N -1.509 118.820 120.500 -0.285 0.000 2.531 51 R HA 0.249 4.589 4.340 -0.000 0.000 0.316 51 R C 0.096 176.316 176.300 -0.133 0.000 0.955 51 R CA 0.470 56.462 56.100 -0.181 0.000 1.120 51 R CB 0.358 30.556 30.300 -0.170 0.000 1.361 51 R HN 0.212 nan 8.270 nan 0.000 0.534 52 S N 0.631 116.231 115.700 -0.166 0.000 3.559 52 S HA -0.204 4.266 4.470 -0.000 0.000 0.369 52 S C -0.278 174.293 174.600 -0.049 0.000 0.987 52 S CA 0.787 58.951 58.200 -0.059 0.000 1.187 52 S CB -0.995 62.223 63.200 0.030 0.000 0.914 52 S HN 0.643 nan 8.310 nan 0.000 0.480 53 A N 0.732 123.474 122.820 -0.130 0.000 2.587 53 A HA 0.879 5.199 4.320 -0.000 0.000 0.293 53 A C -2.947 174.588 177.584 -0.082 0.000 1.087 53 A CA -1.607 50.390 52.037 -0.067 0.000 0.692 53 A CB 1.459 20.420 19.000 -0.065 0.000 1.291 53 A HN 0.148 nan 8.150 nan 0.000 0.407 54 P HA 0.470 nan 4.420 nan 0.000 0.277 54 P C -0.841 176.438 177.300 -0.035 0.000 1.240 54 P CA -0.153 62.939 63.100 -0.012 0.000 0.798 54 P CB 1.648 33.355 31.700 0.012 0.000 0.979 55 V N 1.308 121.204 119.914 -0.030 0.000 2.925 55 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 55 V C -0.786 175.302 176.094 -0.010 0.000 1.104 55 V CA -0.926 61.356 62.300 -0.030 0.000 0.954 55 V CB 2.122 33.913 31.823 -0.054 0.000 1.022 55 V HN 0.788 nan 8.190 nan 0.000 0.427 56 A N 4.416 127.234 122.820 -0.003 0.000 2.292 56 A HA 0.906 5.226 4.320 -0.000 0.000 0.319 56 A C 0.056 177.646 177.584 0.009 0.000 1.206 56 A CA -0.006 52.032 52.037 0.001 0.000 0.835 56 A CB 1.209 20.207 19.000 -0.002 0.000 1.164 56 A HN 1.606 nan 8.150 nan 0.000 0.505 57 A N 2.226 125.049 122.820 0.004 0.000 2.320 57 A HA 0.602 4.922 4.320 -0.000 0.000 0.287 57 A C -0.340 177.238 177.584 -0.009 0.000 1.181 57 A CA -0.249 51.795 52.037 0.012 0.000 0.831 57 A CB 0.246 19.252 19.000 0.010 0.000 1.102 57 A HN 1.058 nan 8.150 nan 0.000 0.513 58 V N 2.857 122.773 119.914 0.003 0.000 2.656 58 V HA 0.336 4.455 4.120 -0.000 0.000 0.307 58 V C -0.131 175.913 176.094 -0.084 0.000 1.051 58 V CA -0.620 61.617 62.300 -0.105 0.000 0.893 58 V CB 1.913 33.597 31.823 -0.232 0.000 0.999 58 V HN 0.968 nan 8.190 nan 0.000 0.426 59 E N 3.362 123.467 120.200 -0.158 0.000 2.081 59 E HA 0.421 4.771 4.350 -0.000 0.000 0.276 59 E C -1.309 175.196 176.600 -0.158 0.000 0.950 59 E CA -0.326 56.037 56.400 -0.062 0.000 0.776 59 E CB 1.137 30.815 29.700 -0.036 0.000 1.094 59 E HN 0.481 nan 8.360 nan 0.000 0.402 60 F N 1.492 121.445 119.950 0.006 0.000 2.382 60 F HA 0.090 4.617 4.527 -0.000 0.000 0.331 60 F C 1.853 177.656 175.800 0.005 0.000 1.121 60 F CA -0.129 57.874 58.000 0.006 0.000 1.183 60 F CB 0.742 39.746 39.000 0.007 0.000 1.207 60 F HN 0.526 nan 8.300 nan 0.000 0.555 61 E N 0.793 121.093 120.200 0.167 0.000 2.086 61 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 61 E C 1.293 177.949 176.600 0.093 0.000 1.027 61 E CA 1.864 58.323 56.400 0.097 0.000 0.830 61 E CB -0.249 29.502 29.700 0.086 0.000 0.751 61 E HN 0.652 nan 8.360 nan 0.000 0.456 62 D N -0.985 119.482 120.400 0.112 0.000 2.358 62 D HA -0.039 4.601 4.640 -0.000 0.000 0.241 62 D C 1.244 177.584 176.300 0.067 0.000 1.094 62 D CA 0.901 54.943 54.000 0.071 0.000 0.907 62 D CB 0.393 41.223 40.800 0.050 0.000 0.893 62 D HN 0.387 nan 8.370 nan 0.000 0.528 63 G N 0.421 109.273 108.800 0.087 0.000 2.258 63 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.233 63 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.233 63 G C -0.067 174.887 174.900 0.089 0.000 1.006 63 G CA -0.057 45.086 45.100 0.072 0.000 0.620 63 G HN 0.403 nan 8.290 nan 0.000 0.511 64 D N 0.979 121.447 120.400 0.113 0.000 2.450 64 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 64 D C 0.638 177.057 176.300 0.199 0.000 1.162 64 D CA 0.401 54.468 54.000 0.112 0.000 0.879 64 D CB 1.097 41.918 40.800 0.035 0.000 1.163 64 D HN 0.347 nan 8.370 nan 0.000 0.472 65 R N 2.908 123.488 120.500 0.134 0.000 2.275 65 R HA 0.331 4.671 4.340 -0.000 0.000 0.326 65 R C -0.949 175.424 176.300 0.120 0.000 0.973 65 R CA -0.482 55.697 56.100 0.133 0.000 0.854 65 R CB 0.447 30.792 30.300 0.075 0.000 1.156 65 R HN 0.332 nan 8.270 nan 0.000 0.487 66 R N 3.735 124.340 120.500 0.174 0.000 2.725 66 R HA 0.463 4.803 4.340 -0.000 0.000 0.277 66 R C -0.631 175.742 176.300 0.121 0.000 0.987 66 R CA -0.993 55.183 56.100 0.126 0.000 0.901 66 R CB 1.965 32.330 30.300 0.109 0.000 1.207 66 R HN 0.357 nan 8.270 nan 0.000 0.463 67 L N 2.630 123.892 121.223 0.066 0.000 2.417 67 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 67 L C -0.020 176.881 176.870 0.052 0.000 1.158 67 L CA -0.131 54.736 54.840 0.045 0.000 0.819 67 L CB 0.641 42.707 42.059 0.012 0.000 1.112 67 L HN 0.463 nan 8.230 nan 0.000 0.458 68 I N 2.505 123.102 120.570 0.045 0.000 2.730 68 I HA 0.167 4.337 4.170 -0.000 0.000 0.298 68 I C -0.693 175.432 176.117 0.013 0.000 1.089 68 I CA -0.970 60.360 61.300 0.050 0.000 1.041 68 I CB 2.534 40.595 38.000 0.102 0.000 1.235 68 I HN 0.306 nan 8.210 nan 0.000 0.423 69 L N 6.843 128.064 121.223 -0.003 0.000 2.623 69 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 69 L C 0.211 177.087 176.870 0.009 0.000 1.150 69 L CA 0.008 54.836 54.840 -0.020 0.000 0.965 69 L CB -0.418 41.612 42.059 -0.047 0.000 1.303 69 L HN 0.570 nan 8.230 nan 0.000 0.467 70 A N 7.848 130.669 122.820 0.002 0.000 2.366 70 A HA 0.666 4.986 4.320 -0.000 0.000 0.272 70 A C -2.292 175.297 177.584 0.009 0.000 1.135 70 A CA -1.028 51.014 52.037 0.009 0.000 0.804 70 A CB -0.266 18.735 19.000 0.002 0.000 1.064 70 A HN 0.679 nan 8.150 nan 0.000 0.499 71 P HA 0.250 nan 4.420 nan 0.000 0.282 71 P C -0.286 177.020 177.300 0.009 0.000 1.287 71 P CA -0.677 62.433 63.100 0.016 0.000 0.792 71 P CB 0.513 32.228 31.700 0.024 0.000 1.163 72 E N -0.103 120.102 120.200 0.008 0.000 2.354 72 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 72 E C 0.529 177.131 176.600 0.003 0.000 1.036 72 E CA 0.253 56.656 56.400 0.004 0.000 0.876 72 E CB -0.448 29.254 29.700 0.003 0.000 1.009 72 E HN 0.706 nan 8.360 nan 0.000 0.416 73 G N 2.560 111.360 108.800 0.001 0.000 2.157 73 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.239 73 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.239 73 G C -0.170 174.729 174.900 -0.002 0.000 0.982 73 G CA 0.043 45.142 45.100 -0.001 0.000 0.650 73 G HN 0.474 nan 8.290 nan 0.000 0.527 74 V N 0.746 120.659 119.914 -0.002 0.000 2.407 74 V HA 0.787 4.907 4.120 -0.000 0.000 0.278 74 V C 0.907 176.996 176.094 -0.009 0.000 1.037 74 V CA 0.319 62.616 62.300 -0.006 0.000 0.900 74 V CB 1.430 33.250 31.823 -0.004 0.000 0.983 74 V HN 0.851 nan 8.190 nan 0.000 0.459 75 G N 2.766 111.558 108.800 -0.013 0.000 2.574 75 G HA2 0.588 4.548 3.960 -0.000 0.000 0.299 75 G HA3 0.588 4.548 3.960 -0.000 0.000 0.299 75 G C -0.856 174.032 174.900 -0.019 0.000 1.298 75 G CA -0.773 44.319 45.100 -0.014 0.000 0.952 75 G HN 0.526 nan 8.290 nan 0.000 0.477 76 V N 1.052 120.956 119.914 -0.018 0.000 2.644 76 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 76 V C 1.707 177.786 176.094 -0.025 0.000 1.053 76 V CA 2.030 64.317 62.300 -0.022 0.000 1.186 76 V CB 0.357 32.170 31.823 -0.017 0.000 0.895 76 V HN 2.010 nan 8.190 nan 0.000 0.490 77 G N 3.838 112.618 108.800 -0.033 0.000 2.345 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G C -0.052 174.825 174.900 -0.039 0.000 1.058 77 G CA 0.020 45.100 45.100 -0.033 0.000 0.632 77 G HN 0.729 nan 8.290 nan 0.000 0.508 78 D N 1.502 121.880 120.400 -0.037 0.000 2.474 78 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 78 D C 0.501 176.767 176.300 -0.056 0.000 1.177 78 D CA 0.814 54.791 54.000 -0.038 0.000 0.876 78 D CB 0.592 41.373 40.800 -0.032 0.000 1.208 78 D HN 0.555 nan 8.370 nan 0.000 0.464 79 E N 1.505 121.673 120.200 -0.052 0.000 2.145 79 E HA 0.370 4.720 4.350 -0.000 0.000 0.270 79 E C -1.074 175.489 176.600 -0.062 0.000 0.906 79 E CA -0.617 55.741 56.400 -0.069 0.000 0.761 79 E CB 0.616 30.285 29.700 -0.052 0.000 1.116 79 E HN 0.332 nan 8.360 nan 0.000 0.408 80 L N 3.242 124.409 121.223 -0.093 0.000 2.334 80 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 80 L C -0.076 176.779 176.870 -0.024 0.000 1.020 80 L CA -0.842 53.965 54.840 -0.054 0.000 0.812 80 L CB 1.776 43.800 42.059 -0.058 0.000 1.264 80 L HN 0.544 nan 8.230 nan 0.000 0.439 81 Q N 1.330 121.150 119.800 0.033 0.000 2.397 81 Q HA 0.658 4.998 4.340 -0.000 0.000 0.275 81 Q C -1.553 174.507 176.000 0.101 0.000 1.090 81 Q CA -0.838 55.010 55.803 0.074 0.000 0.809 81 Q CB 3.446 32.209 28.738 0.042 0.000 1.362 81 Q HN 0.313 nan 8.270 nan 0.000 0.431 82 V N 0.878 120.869 119.914 0.129 0.000 2.447 82 V HA 0.902 5.022 4.120 -0.000 0.000 0.292 82 V C -0.052 176.065 176.094 0.039 0.000 1.021 82 V CA -0.372 61.976 62.300 0.080 0.000 0.850 82 V CB 1.328 33.214 31.823 0.105 0.000 1.005 82 V HN 0.955 nan 8.190 nan 0.000 0.426 83 G N 2.469 111.274 108.800 0.008 0.000 2.316 83 G HA2 0.342 4.302 3.960 -0.000 0.000 0.296 83 G HA3 0.342 4.302 3.960 -0.000 0.000 0.296 83 G C -0.052 174.846 174.900 -0.003 0.000 1.399 83 G CA 0.018 45.119 45.100 0.002 0.000 0.833 83 G HN 0.347 nan 8.290 nan 0.000 0.565 84 V N 0.213 120.126 119.914 -0.002 0.000 2.594 84 V HA -0.033 4.087 4.120 -0.000 0.000 0.253 84 V C 2.221 178.319 176.094 0.006 0.000 1.069 84 V CA 2.379 64.679 62.300 0.001 0.000 1.082 84 V CB -0.034 31.790 31.823 0.002 0.000 0.680 84 V HN 0.624 nan 8.190 nan 0.000 0.469 85 S N -0.014 115.690 115.700 0.007 0.000 2.583 85 S HA 0.517 4.987 4.470 -0.000 0.000 0.239 85 S C 0.714 175.321 174.600 0.010 0.000 0.966 85 S CA 0.126 58.331 58.200 0.009 0.000 0.973 85 S CB 0.093 63.298 63.200 0.009 0.000 0.794 85 S HN 0.519 nan 8.310 nan 0.000 0.463 86 A N 1.746 124.573 122.820 0.011 0.000 2.425 86 A HA 0.322 4.642 4.320 -0.000 0.000 0.249 86 A C 0.438 178.028 177.584 0.010 0.000 1.084 86 A CA -0.350 51.696 52.037 0.014 0.000 0.781 86 A CB 0.182 19.192 19.000 0.017 0.000 1.019 86 A HN 0.471 nan 8.150 nan 0.000 0.490 87 E N 0.876 121.081 120.200 0.009 0.000 2.438 87 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 87 E C -0.622 175.982 176.600 0.006 0.000 1.103 87 E CA 0.001 56.404 56.400 0.006 0.000 0.959 87 E CB 0.273 29.975 29.700 0.004 0.000 0.958 87 E HN 0.546 nan 8.360 nan 0.000 0.447 88 I N 3.217 123.790 120.570 0.004 0.000 2.234 88 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 88 I C -0.123 175.997 176.117 0.004 0.000 1.131 88 I CA -0.129 61.174 61.300 0.005 0.000 1.335 88 I CB 0.021 38.023 38.000 0.002 0.000 1.511 88 I HN 0.320 nan 8.210 nan 0.000 0.588 89 A N 5.895 128.719 122.820 0.006 0.000 2.469 89 A HA 0.853 5.173 4.320 -0.000 0.000 0.299 89 A C -2.754 174.835 177.584 0.009 0.000 1.098 89 A CA -1.783 50.257 52.037 0.005 0.000 0.737 89 A CB 1.190 20.191 19.000 0.002 0.000 1.312 89 A HN 0.162 nan 8.150 nan 0.000 0.414 90 P HA 0.320 nan 4.420 nan 0.000 0.266 90 P C 0.967 178.276 177.300 0.014 0.000 1.195 90 P CA 2.088 65.196 63.100 0.012 0.000 0.768 90 P CB 0.653 32.358 31.700 0.009 0.000 0.838 91 G N 0.999 109.812 108.800 0.023 0.000 2.176 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 91 G C 0.182 175.103 174.900 0.036 0.000 0.979 91 G CA -0.295 44.822 45.100 0.027 0.000 0.641 91 G HN 0.556 nan 8.290 nan 0.000 0.530 92 N N 0.440 119.159 118.700 0.031 0.000 2.405 92 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 92 N C -0.401 175.122 175.510 0.023 0.000 1.075 92 N CA 0.039 53.108 53.050 0.032 0.000 0.884 92 N CB 1.488 39.987 38.487 0.020 0.000 1.194 92 N HN 0.103 nan 8.380 nan 0.000 0.491 93 T N 2.503 117.064 114.554 0.012 0.000 2.797 93 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 93 T C -0.481 174.174 174.700 -0.075 0.000 0.991 93 T CA -0.605 61.457 62.100 -0.064 0.000 0.979 93 T CB 0.174 68.964 68.868 -0.130 0.000 0.943 93 T HN 0.410 nan 8.240 nan 0.000 0.444 94 L N 0.783 121.950 121.223 -0.093 0.000 2.775 94 L HA 0.723 5.063 4.340 -0.000 0.000 0.263 94 L C -3.055 173.778 176.870 -0.062 0.000 1.017 94 L CA -2.761 52.041 54.840 -0.063 0.000 0.891 94 L CB 1.573 43.620 42.059 -0.019 0.000 1.482 94 L HN 0.259 nan 8.230 nan 0.000 0.410 95 P HA 0.097 nan 4.420 nan 0.000 0.267 95 P C 0.860 178.158 177.300 -0.003 0.000 1.200 95 P CA -0.142 62.942 63.100 -0.028 0.000 0.772 95 P CB 1.126 32.815 31.700 -0.018 0.000 0.855 96 L N 1.726 122.940 121.223 -0.014 0.000 2.263 96 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 96 L C 2.526 179.384 176.870 -0.018 0.000 1.111 96 L CA 1.798 56.627 54.840 -0.017 0.000 0.773 96 L CB -0.844 41.175 42.059 -0.066 0.000 0.906 96 L HN 0.440 nan 8.230 nan 0.000 0.439 97 A N -0.138 122.674 122.820 -0.013 0.000 1.855 97 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 97 A C 2.093 179.867 177.584 0.318 0.000 1.191 97 A CA 1.329 53.420 52.037 0.091 0.000 0.613 97 A CB -0.279 18.743 19.000 0.036 0.000 0.829 97 A HN 0.348 nan 8.150 nan 0.000 0.442 98 E N 0.100 120.385 120.200 0.142 0.000 2.409 98 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 98 E C 0.173 176.824 176.600 0.084 0.000 1.024 98 E CA 0.169 56.624 56.400 0.092 0.000 0.861 98 E CB -0.260 29.466 29.700 0.043 0.000 0.788 98 E HN 0.460 nan 8.360 nan 0.000 0.521 99 I N 4.198 124.851 120.570 0.138 0.000 2.416 99 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 99 I C -2.053 174.098 176.117 0.055 0.000 1.051 99 I CA -2.653 58.707 61.300 0.100 0.000 1.375 99 I CB 0.331 38.399 38.000 0.115 0.000 1.407 99 I HN -0.233 nan 8.210 nan 0.000 0.516 100 P HA 0.109 nan 4.420 nan 0.000 0.271 100 P C -0.418 176.848 177.300 -0.056 0.000 1.216 100 P CA -0.324 62.717 63.100 -0.098 0.000 0.771 100 P CB 0.607 32.270 31.700 -0.060 0.000 0.864 101 E N 1.123 121.256 120.200 -0.112 0.000 2.415 101 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 101 E C 1.115 177.714 176.600 -0.001 0.000 1.038 101 E CA 0.234 56.629 56.400 -0.008 0.000 0.921 101 E CB -0.254 29.437 29.700 -0.015 0.000 0.950 101 E HN 0.791 nan 8.360 nan 0.000 0.438 102 G N 0.960 109.772 108.800 0.020 0.000 2.132 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.234 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.234 102 G C -0.068 174.839 174.900 0.012 0.000 0.989 102 G CA 0.010 45.117 45.100 0.011 0.000 0.676 102 G HN 0.355 nan 8.290 nan 0.000 0.522 103 V N 1.149 121.076 119.914 0.021 0.000 2.417 103 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 103 V C -1.880 174.229 176.094 0.026 0.000 1.024 103 V CA -1.888 60.424 62.300 0.020 0.000 0.861 103 V CB 1.992 33.828 31.823 0.021 0.000 0.985 103 V HN 0.073 nan 8.190 nan 0.000 0.436 104 P HA 0.184 nan 4.420 nan 0.000 0.264 104 P C -0.840 176.479 177.300 0.031 0.000 1.193 104 P CA 0.326 63.440 63.100 0.024 0.000 0.763 104 P CB 0.590 32.301 31.700 0.018 0.000 0.810 105 V N 3.641 123.578 119.914 0.038 0.000 2.962 105 V HA 0.621 4.741 4.120 -0.000 0.000 0.313 105 V C 0.145 176.276 176.094 0.061 0.000 1.099 105 V CA -0.493 61.837 62.300 0.050 0.000 0.971 105 V CB 2.130 33.986 31.823 0.055 0.000 1.028 105 V HN 0.830 nan 8.190 nan 0.000 0.430 106 C N 1.641 120.987 119.300 0.076 0.000 2.994 106 C HA 0.834 5.294 4.460 -0.000 0.000 0.304 106 C C 0.219 175.281 174.990 0.120 0.000 1.273 106 C CA -0.794 58.275 59.018 0.085 0.000 1.537 106 C CB 1.155 28.931 27.740 0.061 0.000 2.001 106 C HN 1.128 nan 8.230 nan 0.000 0.471 107 N N 0.397 119.159 118.700 0.102 0.000 2.727 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 107 N C -0.484 175.136 175.510 0.184 0.000 1.040 107 N CA 0.852 53.949 53.050 0.079 0.000 0.712 107 N CB -1.156 37.341 38.487 0.017 0.000 0.912 107 N HN 0.883 nan 8.380 nan 0.000 0.545 108 V N 0.738 120.769 119.914 0.195 0.000 2.614 108 V HA 0.122 4.242 4.120 -0.000 0.000 0.291 108 V C 1.188 177.393 176.094 0.185 0.000 1.049 108 V CA -0.185 62.256 62.300 0.234 0.000 1.038 108 V CB 1.083 33.075 31.823 0.281 0.000 0.980 108 V HN 0.252 nan 8.190 nan 0.000 0.481 109 E N 2.101 122.401 120.200 0.166 0.000 2.373 109 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 109 E C 0.794 177.451 176.600 0.096 0.000 1.073 109 E CA -0.083 56.361 56.400 0.073 0.000 0.894 109 E CB 1.096 30.852 29.700 0.094 0.000 1.008 109 E HN 0.661 nan 8.360 nan 0.000 0.420 110 S N 0.932 116.618 115.700 -0.023 0.000 2.421 110 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 110 S C 0.484 175.141 174.600 0.094 0.000 1.035 110 S CA 0.608 58.863 58.200 0.093 0.000 0.953 110 S CB 0.273 63.422 63.200 -0.085 0.000 0.810 110 S HN 0.517 nan 8.310 nan 0.000 0.497 111 S N 1.855 117.576 115.700 0.035 0.000 2.571 111 S HA 0.557 5.027 4.470 -0.000 0.000 0.284 111 S C -3.240 171.373 174.600 0.021 0.000 1.128 111 S CA -1.501 56.717 58.200 0.030 0.000 0.970 111 S CB 1.808 65.018 63.200 0.017 0.000 1.039 111 S HN 0.138 nan 8.310 nan 0.000 0.485 112 P HA 0.079 nan 4.420 nan 0.000 0.252 112 P C 1.130 178.437 177.300 0.012 0.000 1.136 112 P CA 1.997 65.106 63.100 0.015 0.000 0.778 112 P CB -0.456 31.248 31.700 0.007 0.000 0.722 113 G N 3.996 112.808 108.800 0.020 0.000 2.213 113 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 113 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 113 G C 0.683 175.592 174.900 0.014 0.000 0.991 113 G CA 0.424 45.535 45.100 0.017 0.000 0.629 113 G HN 0.558 nan 8.290 nan 0.000 0.517 114 D N 0.039 120.443 120.400 0.007 0.000 2.263 114 D HA 0.315 4.955 4.640 -0.000 0.000 0.208 114 D C 2.031 178.315 176.300 -0.026 0.000 0.971 114 D CA 1.930 55.919 54.000 -0.019 0.000 0.867 114 D CB -0.590 40.184 40.800 -0.043 0.000 0.929 114 D HN 1.765 nan 8.370 nan 0.000 0.492 115 G N -1.512 107.297 108.800 0.015 0.000 2.179 115 G HA2 0.163 4.123 3.960 -0.000 0.000 0.220 115 G HA3 0.163 4.123 3.960 -0.000 0.000 0.220 115 G C 0.678 175.477 174.900 -0.169 0.000 0.990 115 G CA 0.052 45.138 45.100 -0.024 0.000 0.646 115 G HN 1.401 nan 8.290 nan 0.000 0.517 116 G N -0.977 107.774 108.800 -0.082 0.000 3.233 116 G HA2 0.389 4.349 3.960 -0.000 0.000 0.686 116 G HA3 0.389 4.349 3.960 -0.000 0.000 0.686 116 G C 0.009 174.788 174.900 -0.203 0.000 1.153 116 G CA 0.500 45.515 45.100 -0.142 0.000 0.853 116 G HN 0.725 nan 8.290 nan 0.000 0.582 117 K N 0.787 121.018 120.400 -0.281 0.000 2.567 117 K HA 0.245 4.565 4.320 -0.000 0.000 0.199 117 K C 0.783 177.117 176.600 -0.444 0.000 1.412 117 K CA 0.504 56.509 56.287 -0.470 0.000 1.020 117 K CB 0.403 32.410 32.500 -0.822 0.000 1.487 117 K HN 0.448 nan 8.250 nan 0.000 0.531 118 F N 1.699 121.648 119.950 -0.001 0.000 2.378 118 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 118 F C 0.758 176.560 175.800 0.003 0.000 1.097 118 F CA -0.785 57.217 58.000 0.002 0.000 1.079 118 F CB 0.801 39.806 39.000 0.009 0.000 1.240 118 F HN 0.097 nan 8.300 nan 0.000 0.519 119 A N 2.152 125.106 122.820 0.223 0.000 2.018 119 A HA -0.221 4.099 4.320 -0.000 0.000 0.263 119 A C 0.786 178.409 177.584 0.065 0.000 1.361 119 A CA 0.698 52.804 52.037 0.116 0.000 0.737 119 A CB -1.113 17.950 19.000 0.105 0.000 1.189 119 A HN 0.877 nan 8.150 nan 0.000 0.304 120 R N -0.085 120.436 120.500 0.034 0.000 2.517 120 R HA 0.414 4.754 4.340 -0.000 0.000 0.265 120 R C 0.893 177.184 176.300 -0.014 0.000 0.921 120 R CA 0.455 56.553 56.100 -0.004 0.000 1.054 120 R CB 0.370 30.648 30.300 -0.037 0.000 1.340 120 R HN 1.117 nan 8.270 nan 0.000 0.551 121 A N 1.608 124.427 122.820 -0.002 0.000 2.313 121 A HA 0.346 4.666 4.320 -0.000 0.000 0.261 121 A C 0.279 177.858 177.584 -0.008 0.000 1.090 121 A CA -0.205 51.826 52.037 -0.010 0.000 0.807 121 A CB 0.393 19.394 19.000 0.002 0.000 1.055 121 A HN 0.167 nan 8.150 nan 0.000 0.492 122 S N 0.060 115.752 115.700 -0.014 0.000 2.702 122 S HA 0.311 4.781 4.470 -0.000 0.000 0.314 122 S C 1.494 176.091 174.600 -0.004 0.000 1.244 122 S CA 1.081 59.274 58.200 -0.012 0.000 1.058 122 S CB -0.193 62.998 63.200 -0.014 0.000 0.783 122 S HN 2.197 nan 8.310 nan 0.000 0.503 123 G N 1.561 110.359 108.800 -0.003 0.000 2.200 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 123 G C 0.354 175.258 174.900 0.006 0.000 0.993 123 G CA 0.610 45.711 45.100 0.001 0.000 0.701 123 G HN 1.328 nan 8.290 nan 0.000 0.524 124 V N -2.108 117.812 119.914 0.010 0.000 3.262 124 V HA 0.922 5.042 4.120 -0.000 0.000 0.313 124 V C -0.106 176.000 176.094 0.021 0.000 1.070 124 V CA -0.384 61.926 62.300 0.016 0.000 1.049 124 V CB 1.820 33.656 31.823 0.022 0.000 1.157 124 V HN 1.449 nan 8.190 nan 0.000 0.454 125 N N -0.349 118.366 118.700 0.024 0.000 2.815 125 N HA 0.673 5.413 4.740 -0.000 0.000 0.253 125 N C -0.981 174.544 175.510 0.026 0.000 1.202 125 N CA -0.092 52.975 53.050 0.028 0.000 0.925 125 N CB 1.380 39.881 38.487 0.023 0.000 1.622 125 N HN 1.204 nan 8.380 nan 0.000 0.497 126 A N 0.413 123.253 122.820 0.033 0.000 2.269 126 A HA 0.731 5.051 4.320 -0.000 0.000 0.319 126 A C -0.628 176.967 177.584 0.017 0.000 1.110 126 A CA -0.326 51.723 52.037 0.021 0.000 0.847 126 A CB 1.138 20.157 19.000 0.033 0.000 1.161 126 A HN 0.727 nan 8.150 nan 0.000 0.497 127 Q N 0.317 120.122 119.800 0.007 0.000 2.320 127 Q HA 0.495 4.835 4.340 -0.000 0.000 0.268 127 Q C -1.635 174.374 176.000 0.015 0.000 1.023 127 Q CA -0.411 55.399 55.803 0.012 0.000 0.744 127 Q CB 1.297 30.039 28.738 0.006 0.000 1.246 127 Q HN 0.655 nan 8.270 nan 0.000 0.462 128 L N 5.769 127.010 121.223 0.031 0.000 2.385 128 L HA 0.234 4.574 4.340 -0.000 0.000 0.281 128 L C -0.598 176.306 176.870 0.055 0.000 1.106 128 L CA 0.735 55.604 54.840 0.049 0.000 0.856 128 L CB -0.019 42.090 42.059 0.083 0.000 1.186 128 L HN 0.967 nan 8.230 nan 0.000 0.453 129 L N 2.490 123.740 121.223 0.046 0.000 2.327 129 L HA 0.243 4.583 4.340 -0.000 0.000 0.192 129 L C 0.672 177.584 176.870 0.070 0.000 1.158 129 L CA 0.202 55.067 54.840 0.042 0.000 0.813 129 L CB -0.384 41.686 42.059 0.019 0.000 1.021 129 L HN 0.476 nan 8.230 nan 0.000 0.481 130 T N -1.179 113.415 114.554 0.066 0.000 2.902 130 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 130 T C -0.886 173.891 174.700 0.127 0.000 1.009 130 T CA -0.341 61.810 62.100 0.086 0.000 1.051 130 T CB 1.914 70.806 68.868 0.040 0.000 0.999 130 T HN 0.059 nan 8.240 nan 0.000 0.474 131 H N 0.431 119.500 119.070 -0.003 0.000 2.915 131 H HA 0.781 5.337 4.556 -0.000 0.000 0.298 131 H C -0.235 175.093 175.328 -0.001 0.000 1.516 131 H CA -0.281 55.766 56.048 -0.001 0.000 1.480 131 H CB 1.394 31.155 29.762 -0.001 0.000 1.847 131 H HN 0.647 nan 8.280 nan 0.000 0.806 132 D N -1.559 118.891 120.400 0.085 0.000 3.056 132 D HA 0.011 4.651 4.640 -0.000 0.000 0.303 132 D C -0.152 176.160 176.300 0.020 0.000 1.195 132 D CA -0.455 53.570 54.000 0.042 0.000 0.721 132 D CB 0.628 41.432 40.800 0.007 0.000 1.276 132 D HN 0.577 nan 8.370 nan 0.000 0.452 133 R N 0.030 120.539 120.500 0.015 0.000 2.290 133 R HA 0.253 4.593 4.340 -0.000 0.000 0.197 133 R C 1.122 177.418 176.300 -0.005 0.000 0.913 133 R CA 0.336 56.442 56.100 0.010 0.000 1.040 133 R CB 0.391 30.699 30.300 0.014 0.000 0.992 133 R HN 0.253 nan 8.270 nan 0.000 0.500 134 N N -0.537 118.156 118.700 -0.011 0.000 2.474 134 N HA 0.038 4.778 4.740 -0.000 0.000 0.224 134 N C -0.291 175.204 175.510 -0.026 0.000 1.092 134 N CA 0.310 53.352 53.050 -0.015 0.000 0.844 134 N CB 1.274 39.756 38.487 -0.007 0.000 1.381 134 N HN -0.098 nan 8.380 nan 0.000 0.458 135 V N 0.849 120.743 119.914 -0.033 0.000 2.709 135 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 135 V C -1.511 174.537 176.094 -0.076 0.000 1.062 135 V CA -0.777 61.496 62.300 -0.044 0.000 0.901 135 V CB 1.678 33.485 31.823 -0.027 0.000 1.003 135 V HN 0.186 nan 8.190 nan 0.000 0.425 136 A N 6.166 128.927 122.820 -0.097 0.000 2.267 136 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 136 A C -0.717 176.819 177.584 -0.080 0.000 1.297 136 A CA -0.457 51.492 52.037 -0.146 0.000 0.865 136 A CB 1.104 19.983 19.000 -0.203 0.000 1.165 136 A HN 0.963 nan 8.150 nan 0.000 0.513 137 V N 3.841 123.723 119.914 -0.053 0.000 2.408 137 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 137 V C 0.027 176.104 176.094 -0.029 0.000 1.047 137 V CA -0.156 62.123 62.300 -0.035 0.000 0.937 137 V CB 0.904 32.716 31.823 -0.019 0.000 0.999 137 V HN 0.587 nan 8.190 nan 0.000 0.472 138 V N 5.153 125.040 119.914 -0.045 0.000 2.555 138 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 138 V C 0.039 176.097 176.094 -0.061 0.000 1.038 138 V CA -1.034 61.241 62.300 -0.041 0.000 0.887 138 V CB 2.034 33.831 31.823 -0.044 0.000 0.991 138 V HN 0.823 nan 8.190 nan 0.000 0.434 139 K N 4.741 125.116 120.400 -0.042 0.000 2.264 139 K HA 0.551 4.871 4.320 -0.000 0.000 0.277 139 K C -0.724 175.843 176.600 -0.055 0.000 1.067 139 K CA -0.455 55.803 56.287 -0.048 0.000 0.900 139 K CB 0.631 33.115 32.500 -0.026 0.000 1.124 139 K HN 0.575 nan 8.250 nan 0.000 0.469 140 L N 5.848 127.017 121.223 -0.090 0.000 2.466 140 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 140 L C -1.074 175.771 176.870 -0.041 0.000 1.189 140 L CA -1.867 52.920 54.840 -0.089 0.000 0.813 140 L CB 0.533 42.487 42.059 -0.176 0.000 1.118 140 L HN 0.590 nan 8.230 nan 0.000 0.471 141 P HA -0.166 nan 4.420 nan 0.000 0.220 141 P C 1.222 178.520 177.300 -0.002 0.000 1.144 141 P CA 1.271 64.371 63.100 0.001 0.000 0.800 141 P CB 0.072 31.783 31.700 0.019 0.000 0.772 142 S N -1.735 113.958 115.700 -0.012 0.000 2.527 142 S HA 0.218 4.688 4.470 -0.000 0.000 0.222 142 S C 1.733 176.325 174.600 -0.014 0.000 0.985 142 S CA 0.843 59.038 58.200 -0.008 0.000 0.921 142 S CB -0.972 62.221 63.200 -0.011 0.000 0.772 142 S HN 0.310 nan 8.310 nan 0.000 0.529 143 G N 0.918 109.704 108.800 -0.023 0.000 2.195 143 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 143 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 143 G C -0.156 174.724 174.900 -0.033 0.000 0.990 143 G CA 0.092 45.179 45.100 -0.022 0.000 0.639 143 G HN 0.775 nan 8.290 nan 0.000 0.514 144 E N 1.239 121.410 120.200 -0.048 0.000 2.360 144 E HA 0.444 4.794 4.350 -0.000 0.000 0.269 144 E C 0.587 177.143 176.600 -0.075 0.000 1.022 144 E CA -0.635 55.730 56.400 -0.059 0.000 0.887 144 E CB 0.190 29.847 29.700 -0.072 0.000 0.990 144 E HN 0.130 nan 8.360 nan 0.000 0.426 145 M N 4.260 123.824 119.600 -0.061 0.000 2.201 145 M HA 0.182 4.662 4.480 -0.000 0.000 0.345 145 M C -0.340 175.913 176.300 -0.078 0.000 1.352 145 M CA -0.255 55.009 55.300 -0.060 0.000 1.218 145 M CB -0.041 32.535 32.600 -0.039 0.000 1.512 145 M HN 0.300 nan 8.290 nan 0.000 0.447 146 K N 3.182 123.515 120.400 -0.112 0.000 2.156 146 K HA 0.408 4.728 4.320 -0.000 0.000 0.271 146 K C -0.598 175.948 176.600 -0.090 0.000 0.995 146 K CA -0.238 55.968 56.287 -0.135 0.000 0.890 146 K CB 1.062 33.406 32.500 -0.259 0.000 1.073 146 K HN 0.464 nan 8.250 nan 0.000 0.454 147 R N 4.266 124.728 120.500 -0.064 0.000 2.229 147 R HA 0.443 4.783 4.340 -0.000 0.000 0.332 147 R C -0.662 175.622 176.300 -0.027 0.000 0.989 147 R CA -0.482 55.593 56.100 -0.041 0.000 0.842 147 R CB 0.590 30.873 30.300 -0.028 0.000 1.119 147 R HN 0.463 nan 8.270 nan 0.000 0.456 148 L N 1.040 122.247 121.223 -0.026 0.000 2.333 148 L HA 0.346 4.686 4.340 -0.000 0.000 0.263 148 L C -0.147 176.713 176.870 -0.016 0.000 1.014 148 L CA -1.192 53.647 54.840 -0.002 0.000 0.820 148 L CB 1.958 44.030 42.059 0.021 0.000 1.352 148 L HN 0.491 nan 8.230 nan 0.000 0.421 149 D N 3.390 123.789 120.400 -0.001 0.000 2.450 149 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 149 D C -1.584 174.696 176.300 -0.033 0.000 1.162 149 D CA -1.276 52.716 54.000 -0.013 0.000 0.879 149 D CB 1.548 42.349 40.800 0.001 0.000 1.163 149 D HN 0.264 nan 8.370 nan 0.000 0.472 150 P HA -0.159 nan 4.420 nan 0.000 0.229 150 P C 0.865 178.133 177.300 -0.054 0.000 1.150 150 P CA 0.737 63.779 63.100 -0.096 0.000 0.765 150 P CB 0.473 32.103 31.700 -0.117 0.000 0.783 151 Q N -0.763 119.020 119.800 -0.029 0.000 2.425 151 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 151 Q C 0.201 176.195 176.000 -0.010 0.000 0.933 151 Q CA 0.112 55.905 55.803 -0.016 0.000 0.939 151 Q CB -0.959 27.774 28.738 -0.009 0.000 1.044 151 Q HN 0.146 nan 8.270 nan 0.000 0.513 152 C N 2.491 121.790 119.300 -0.003 0.000 2.624 152 C HA 0.238 4.698 4.460 -0.000 0.000 0.397 152 C C 0.504 175.497 174.990 0.005 0.000 1.331 152 C CA -0.531 58.498 59.018 0.018 0.000 1.716 152 C CB -0.884 26.884 27.740 0.048 0.000 2.452 152 C HN 0.375 nan 8.230 nan 0.000 0.586 153 R N 2.219 122.711 120.500 -0.014 0.000 2.679 153 R HA 0.584 4.924 4.340 -0.000 0.000 0.269 153 R C 0.103 176.349 176.300 -0.090 0.000 1.076 153 R CA 0.054 56.093 56.100 -0.103 0.000 1.160 153 R CB 0.515 30.684 30.300 -0.219 0.000 1.054 153 R HN 0.855 nan 8.270 nan 0.000 0.507 154 A N 0.714 123.438 122.820 -0.160 0.000 2.599 154 A HA 0.516 4.836 4.320 -0.000 0.000 0.290 154 A C -1.125 176.431 177.584 -0.046 0.000 1.101 154 A CA -0.712 51.315 52.037 -0.016 0.000 0.674 154 A CB 1.991 21.025 19.000 0.057 0.000 1.277 154 A HN 0.533 nan 8.150 nan 0.000 0.419 155 T N 1.130 115.734 114.554 0.083 0.000 2.855 155 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 155 T C -0.093 174.642 174.700 0.059 0.000 1.007 155 T CA -0.127 62.019 62.100 0.077 0.000 1.009 155 T CB 0.790 69.747 68.868 0.147 0.000 0.983 155 T HN 0.450 nan 8.240 nan 0.000 0.455 156 I N 2.608 123.203 120.570 0.041 0.000 2.474 156 I HA 0.533 4.703 4.170 -0.000 0.000 0.287 156 I C 1.088 177.224 176.117 0.033 0.000 1.048 156 I CA 0.502 61.822 61.300 0.034 0.000 1.383 156 I CB 0.446 38.460 38.000 0.024 0.000 1.412 156 I HN 0.942 nan 8.210 nan 0.000 0.531 157 G N 4.267 113.084 108.800 0.030 0.000 2.525 157 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 157 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 157 G C -0.831 174.085 174.900 0.027 0.000 1.290 157 G CA -0.541 44.574 45.100 0.024 0.000 0.915 157 G HN 0.832 nan 8.290 nan 0.000 0.548 158 V N -1.806 118.120 119.914 0.021 0.000 2.837 158 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 158 V C 1.117 177.221 176.094 0.018 0.000 1.059 158 V CA -0.755 61.557 62.300 0.020 0.000 1.004 158 V CB 1.472 33.304 31.823 0.014 0.000 1.045 158 V HN 1.399 nan 8.190 nan 0.000 0.465 159 V N 2.435 122.358 119.914 0.016 0.000 2.740 159 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 159 V C 1.158 177.254 176.094 0.003 0.000 1.054 159 V CA 0.441 62.746 62.300 0.009 0.000 1.106 159 V CB 0.626 32.452 31.823 0.005 0.000 0.957 159 V HN 1.372 nan 8.190 nan 0.000 0.486 160 A N 3.304 126.124 122.820 -0.001 0.000 2.386 160 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 160 A C 1.448 179.028 177.584 -0.007 0.000 1.089 160 A CA 0.426 52.462 52.037 -0.003 0.000 0.790 160 A CB -0.259 18.738 19.000 -0.004 0.000 1.042 160 A HN 2.259 nan 8.150 nan 0.000 0.497 161 G N -0.289 108.508 108.800 -0.005 0.000 2.141 161 G HA2 0.083 4.043 3.960 -0.000 0.000 0.231 161 G HA3 0.083 4.043 3.960 -0.000 0.000 0.231 161 G C 0.883 175.777 174.900 -0.010 0.000 0.984 161 G CA 0.425 45.521 45.100 -0.006 0.000 0.660 161 G HN 2.003 nan 8.290 nan 0.000 0.525 162 G N -0.997 107.799 108.800 -0.008 0.000 2.562 162 G HA2 0.490 4.450 3.960 -0.000 0.000 0.233 162 G HA3 0.490 4.450 3.960 -0.000 0.000 0.233 162 G C 1.548 176.439 174.900 -0.015 0.000 1.266 162 G CA 1.582 46.676 45.100 -0.009 0.000 0.852 162 G HN 1.933 nan 8.290 nan 0.000 0.581 163 G N 0.840 109.630 108.800 -0.017 0.000 2.179 163 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 163 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 163 G C 1.376 176.253 174.900 -0.039 0.000 0.977 163 G CA 0.957 46.042 45.100 -0.024 0.000 0.641 163 G HN 0.901 nan 8.290 nan 0.000 0.533 164 R N 0.038 120.513 120.500 -0.041 0.000 2.117 164 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 164 R C 2.330 178.571 176.300 -0.098 0.000 1.143 164 R CA 2.183 58.245 56.100 -0.064 0.000 0.968 164 R CB -0.506 29.765 30.300 -0.047 0.000 0.863 164 R HN 0.371 nan 8.270 nan 0.000 0.444 165 T N 0.976 115.488 114.554 -0.069 0.000 3.072 165 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 165 T C 0.766 175.422 174.700 -0.073 0.000 1.127 165 T CA 0.984 63.042 62.100 -0.071 0.000 1.107 165 T CB -0.130 68.724 68.868 -0.023 0.000 0.910 165 T HN 0.324 nan 8.240 nan 0.000 0.513 166 D N 1.110 121.472 120.400 -0.064 0.000 2.178 166 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 166 D C 1.076 177.335 176.300 -0.068 0.000 0.980 166 D CA 1.000 54.969 54.000 -0.051 0.000 0.842 166 D CB 0.082 40.858 40.800 -0.039 0.000 0.948 166 D HN 0.359 nan 8.370 nan 0.000 0.472 167 K N 1.765 122.101 120.400 -0.107 0.000 2.201 167 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 167 K C -2.401 174.089 176.600 -0.182 0.000 1.027 167 K CA -1.513 54.701 56.287 -0.122 0.000 0.909 167 K CB 1.487 33.909 32.500 -0.129 0.000 1.062 167 K HN -0.110 nan 8.250 nan 0.000 0.465 168 P HA 0.063 nan 4.420 nan 0.000 0.277 168 P C 0.046 177.298 177.300 -0.079 0.000 1.240 168 P CA -0.213 62.848 63.100 -0.065 0.000 0.798 168 P CB 0.509 32.221 31.700 0.020 0.000 0.979 169 F N 0.779 120.738 119.950 0.015 0.000 2.365 169 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 169 F C 2.178 177.994 175.800 0.026 0.000 1.090 169 F CA 0.977 58.985 58.000 0.014 0.000 1.408 169 F CB -0.380 38.623 39.000 0.004 0.000 1.060 169 F HN 0.063 nan 8.300 nan 0.000 0.534 170 V N -1.629 118.406 119.914 0.203 0.000 0.489 170 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 170 V C 0.307 176.481 176.094 0.132 0.000 2.367 170 V CA 2.308 64.687 62.300 0.131 0.000 3.630 170 V CB -1.534 30.343 31.823 0.090 0.000 0.914 170 V HN 0.484 nan 8.190 nan 0.000 0.957 171 K N -0.242 120.250 120.400 0.153 0.000 2.435 171 K HA 0.909 5.229 4.320 -0.000 0.000 0.251 171 K C 0.668 177.347 176.600 0.131 0.000 0.954 171 K CA -0.183 56.179 56.287 0.126 0.000 0.820 171 K CB 2.424 34.984 32.500 0.101 0.000 1.292 171 K HN 0.332 nan 8.250 nan 0.000 0.436 172 A N 1.995 124.896 122.820 0.136 0.000 1.948 172 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 172 A C 2.033 179.710 177.584 0.154 0.000 1.177 172 A CA 2.205 54.368 52.037 0.211 0.000 0.636 172 A CB -1.443 17.703 19.000 0.244 0.000 0.815 172 A HN 0.979 nan 8.150 nan 0.000 0.449 173 G N -0.258 108.597 108.800 0.093 0.000 2.450 173 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 173 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 173 G C 1.375 176.314 174.900 0.065 0.000 1.130 173 G CA 1.111 46.228 45.100 0.028 0.000 0.760 173 G HN 0.560 nan 8.290 nan 0.000 0.557 174 N N 0.361 119.142 118.700 0.135 0.000 2.216 174 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 174 N C 2.095 177.647 175.510 0.071 0.000 1.017 174 N CA 0.529 53.715 53.050 0.227 0.000 0.861 174 N CB -0.187 38.492 38.487 0.320 0.000 0.986 174 N HN 0.135 nan 8.380 nan 0.000 0.428 175 K N 0.685 120.919 120.400 -0.275 0.000 2.025 175 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 175 K C 1.866 177.964 176.600 -0.836 0.000 1.049 175 K CA 0.970 56.733 56.287 -0.872 0.000 0.933 175 K CB -0.581 31.249 32.500 -1.117 0.000 0.714 175 K HN 0.324 nan 8.250 nan 0.000 0.438 176 H N 0.536 119.105 119.070 -0.835 0.000 2.292 176 H HA -0.195 4.361 4.556 -0.000 0.000 0.292 176 H C 2.017 177.102 175.328 -0.405 0.000 1.100 176 H CA 2.436 58.116 56.048 -0.614 0.000 1.238 176 H CB -0.087 29.479 29.762 -0.328 0.000 1.355 176 H HN 0.323 nan 8.280 nan 0.000 0.484 177 H N 0.003 118.997 119.070 -0.127 0.000 2.387 177 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 177 H C 2.377 177.626 175.328 -0.132 0.000 1.090 177 H CA 1.464 57.449 56.048 -0.105 0.000 1.332 177 H CB -0.172 29.613 29.762 0.038 0.000 1.386 177 H HN 0.451 nan 8.280 nan 0.000 0.516 178 K N 0.290 120.673 120.400 -0.028 0.000 2.001 178 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 178 K C 2.148 178.676 176.600 -0.120 0.000 1.048 178 K CA 1.031 57.305 56.287 -0.021 0.000 0.932 178 K CB 0.039 32.559 32.500 0.032 0.000 0.715 178 K HN -0.030 nan 8.250 nan 0.000 0.437 179 M N 1.678 121.100 119.600 -0.296 0.000 2.144 179 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 179 M C 1.820 178.018 176.300 -0.169 0.000 1.067 179 M CA 1.624 56.758 55.300 -0.277 0.000 1.095 179 M CB -0.202 32.125 32.600 -0.455 0.000 1.365 179 M HN 0.023 nan 8.290 nan 0.000 0.406 180 K N -0.689 119.581 120.400 -0.217 0.000 2.574 180 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 180 K C 0.695 177.262 176.600 -0.055 0.000 1.035 180 K CA 0.984 57.180 56.287 -0.151 0.000 0.982 180 K CB -0.008 32.368 32.500 -0.207 0.000 0.795 180 K HN 0.345 nan 8.250 nan 0.000 0.491 181 A N 0.514 123.323 122.820 -0.018 0.000 2.564 181 A HA 0.254 4.574 4.320 -0.000 0.000 0.279 181 A C -0.244 177.414 177.584 0.122 0.000 1.232 181 A CA -0.491 51.584 52.037 0.063 0.000 0.950 181 A CB 0.284 19.342 19.000 0.098 0.000 1.138 181 A HN 0.007 nan 8.150 nan 0.000 0.526 182 R N -1.531 119.005 120.500 0.061 0.000 2.855 182 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 182 R C -0.073 176.264 176.300 0.061 0.000 1.034 182 R CA -0.302 55.856 56.100 0.096 0.000 0.944 182 R CB 1.127 31.458 30.300 0.052 0.000 1.219 182 R HN 0.158 nan 8.270 nan 0.000 0.474 183 G N 0.890 109.742 108.800 0.087 0.000 3.064 183 G HA2 0.367 4.327 3.960 -0.000 0.000 0.286 183 G HA3 0.367 4.327 3.960 -0.000 0.000 0.286 183 G C -0.723 174.233 174.900 0.093 0.000 0.834 183 G CA 0.179 45.326 45.100 0.078 0.000 1.856 183 G HN 0.305 nan 8.290 nan 0.000 0.559 184 T N 0.377 114.972 114.554 0.069 0.000 3.041 184 T HA 0.336 4.686 4.350 -0.000 0.000 0.321 184 T C -0.707 174.031 174.700 0.062 0.000 1.184 184 T CA -0.877 61.279 62.100 0.094 0.000 1.050 184 T CB 2.338 71.256 68.868 0.083 0.000 1.159 184 T HN 0.356 nan 8.240 nan 0.000 0.469 185 K N 1.889 122.333 120.400 0.074 0.000 2.248 185 K HA 0.567 4.887 4.320 -0.000 0.000 0.281 185 K C -1.591 175.092 176.600 0.139 0.000 1.054 185 K CA -0.572 55.703 56.287 -0.019 0.000 0.903 185 K CB 0.577 32.988 32.500 -0.148 0.000 1.077 185 K HN 0.690 nan 8.250 nan 0.000 0.474 186 W N 6.680 127.932 121.300 -0.081 0.000 3.217 186 W HA 0.465 5.125 4.660 -0.000 0.000 0.323 186 W C -2.330 174.158 176.519 -0.051 0.000 1.216 186 W CA -1.492 55.817 57.345 -0.059 0.000 1.194 186 W CB 1.137 30.554 29.460 -0.072 0.000 1.397 186 W HN 0.619 nan 8.180 nan 0.000 0.537 187 P HA 0.302 nan 4.420 nan 0.000 0.277 187 P C -1.198 175.750 177.300 -0.585 0.000 1.276 187 P CA -0.177 62.029 63.100 -1.491 0.000 0.788 187 P CB 0.865 31.687 31.700 -1.464 0.000 1.114 188 N N -0.299 118.133 118.700 -0.447 0.000 2.417 188 N HA 0.271 5.011 4.740 -0.000 0.000 0.274 188 N C -0.626 174.789 175.510 -0.157 0.000 0.987 188 N CA -0.469 52.469 53.050 -0.187 0.000 0.912 188 N CB 1.862 40.308 38.487 -0.067 0.000 1.177 188 N HN 0.103 nan 8.380 nan 0.000 0.490 189 V N 2.673 122.514 119.914 -0.123 0.000 2.498 189 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 189 V C 0.977 177.015 176.094 -0.094 0.000 1.048 189 V CA -0.638 61.599 62.300 -0.104 0.000 0.967 189 V CB 0.725 32.495 31.823 -0.089 0.000 0.988 189 V HN 0.494 nan 8.190 nan 0.000 0.473 190 R N 2.779 123.232 120.500 -0.079 0.000 2.679 190 R HA 0.218 4.558 4.340 -0.000 0.000 0.268 190 R C 1.589 177.809 176.300 -0.133 0.000 1.044 190 R CA 0.696 56.751 56.100 -0.074 0.000 1.105 190 R CB 0.325 30.608 30.300 -0.029 0.000 0.989 190 R HN 0.940 nan 8.270 nan 0.000 0.447 191 G N 1.100 109.760 108.800 -0.233 0.000 2.446 191 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 191 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 191 G C 1.145 175.981 174.900 -0.108 0.000 1.168 191 G CA 0.590 45.366 45.100 -0.539 0.000 0.771 191 G HN 0.407 nan 8.290 nan 0.000 0.551 192 V N 1.348 121.303 119.914 0.069 0.000 2.828 192 V HA -0.063 4.057 4.120 -0.000 0.000 0.260 192 V C 2.993 179.112 176.094 0.042 0.000 1.101 192 V CA 1.666 64.022 62.300 0.094 0.000 1.123 192 V CB -0.421 31.436 31.823 0.058 0.000 0.704 192 V HN 0.486 nan 8.190 nan 0.000 0.493 193 A N -1.331 121.492 122.820 0.005 0.000 2.218 193 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 193 A C 1.194 178.778 177.584 0.000 0.000 1.168 193 A CA 0.256 52.293 52.037 -0.000 0.000 0.804 193 A CB -0.165 18.823 19.000 -0.019 0.000 0.834 193 A HN 0.494 nan 8.150 nan 0.000 0.482 194 M N -0.165 119.437 119.600 0.003 0.000 2.363 194 M HA 0.259 4.739 4.480 -0.000 0.000 0.280 194 M C -0.187 176.137 176.300 0.040 0.000 1.182 194 M CA -0.768 54.541 55.300 0.016 0.000 0.974 194 M CB 0.191 32.800 32.600 0.016 0.000 1.452 194 M HN 0.071 nan 8.290 nan 0.000 0.507 195 N N 0.190 118.913 118.700 0.039 0.000 2.424 195 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 195 N C 0.511 176.054 175.510 0.055 0.000 1.250 195 N CA 0.037 53.111 53.050 0.040 0.000 0.946 195 N CB 1.010 39.513 38.487 0.028 0.000 1.175 195 N HN 0.746 nan 8.380 nan 0.000 0.477 196 A N 0.805 123.653 122.820 0.046 0.000 2.019 196 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 196 A C 2.006 179.611 177.584 0.035 0.000 1.164 196 A CA 1.207 53.272 52.037 0.047 0.000 0.644 196 A CB -0.558 18.461 19.000 0.032 0.000 0.805 196 A HN 0.474 nan 8.150 nan 0.000 0.449 197 V N -0.043 119.887 119.914 0.028 0.000 2.809 197 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 197 V C 1.238 177.345 176.094 0.020 0.000 1.080 197 V CA 2.365 64.675 62.300 0.017 0.000 1.102 197 V CB -0.471 31.360 31.823 0.014 0.000 0.705 197 V HN 0.532 nan 8.190 nan 0.000 0.475 198 D N -1.501 118.925 120.400 0.042 0.000 2.367 198 D HA 0.172 4.812 4.640 -0.000 0.000 0.207 198 D C 0.289 176.654 176.300 0.109 0.000 1.034 198 D CA 0.445 54.480 54.000 0.058 0.000 0.861 198 D CB 0.380 41.214 40.800 0.057 0.000 0.943 198 D HN 0.688 nan 8.370 nan 0.000 0.515 199 H N -1.508 117.545 119.070 -0.027 0.000 3.094 199 H HA 0.135 4.691 4.556 -0.000 0.000 0.335 199 H C -2.146 173.152 175.328 -0.052 0.000 1.254 199 H CA -0.875 55.137 56.048 -0.061 0.000 1.240 199 H CB 2.022 31.747 29.762 -0.061 0.000 1.936 199 H HN -0.339 nan 8.280 nan 0.000 0.536 200 P HA -0.118 nan 4.420 nan 0.000 0.221 200 P C 0.729 178.149 177.300 0.200 0.000 1.145 200 P CA 1.400 64.372 63.100 -0.212 0.000 0.795 200 P CB 0.119 31.590 31.700 -0.382 0.000 0.775 201 F N -0.686 119.416 119.950 0.253 0.000 2.727 201 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 201 F C 1.857 177.704 175.800 0.078 0.000 1.097 201 F CA -0.758 57.342 58.000 0.166 0.000 1.330 201 F CB 0.181 39.303 39.000 0.203 0.000 1.084 201 F HN -0.098 nan 8.300 nan 0.000 0.578 202 G N 0.488 109.453 108.800 0.275 0.000 2.651 202 G HA2 0.425 4.385 3.960 -0.000 0.000 0.260 202 G HA3 0.425 4.385 3.960 -0.000 0.000 0.260 202 G C 0.348 175.295 174.900 0.078 0.000 1.216 202 G CA 0.432 45.618 45.100 0.142 0.000 0.913 202 G HN 0.474 nan 8.290 nan 0.000 0.535 203 G N -1.689 107.144 108.800 0.056 0.000 2.698 203 G HA2 0.532 4.492 3.960 -0.000 0.000 0.225 203 G HA3 0.532 4.492 3.960 -0.000 0.000 0.225 203 G C 0.551 175.479 174.900 0.047 0.000 1.345 203 G CA 0.456 45.582 45.100 0.042 0.000 0.871 203 G HN 2.934 nan 8.290 nan 0.000 0.540 204 G N -2.179 106.657 108.800 0.060 0.000 2.879 204 G HA2 0.425 4.385 3.960 -0.000 0.000 0.686 204 G HA3 0.425 4.385 3.960 -0.000 0.000 0.686 204 G C 1.460 176.420 174.900 0.099 0.000 1.115 204 G CA 0.720 45.889 45.100 0.115 0.000 0.770 204 G HN 2.431 nan 8.290 nan 0.000 0.601 205 G N 1.465 110.317 108.800 0.087 0.000 2.450 205 G HA2 0.194 4.154 3.960 -0.000 0.000 0.220 205 G HA3 0.194 4.154 3.960 -0.000 0.000 0.220 205 G C 0.910 175.836 174.900 0.044 0.000 1.130 205 G CA 1.616 46.744 45.100 0.048 0.000 0.760 205 G HN 1.276 nan 8.290 nan 0.000 0.557 206 R N -0.493 120.045 120.500 0.063 0.000 2.854 206 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 206 R C -1.084 175.307 176.300 0.151 0.000 0.994 206 R CA -0.851 55.278 56.100 0.048 0.000 0.945 206 R CB 1.117 31.397 30.300 -0.033 0.000 1.194 206 R HN 0.058 nan 8.270 nan 0.000 0.476 207 Q N 1.614 121.480 119.800 0.110 0.000 2.288 207 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 207 Q C -0.944 175.179 176.000 0.205 0.000 0.957 207 Q CA 0.014 55.898 55.803 0.135 0.000 0.919 207 Q CB 0.765 29.541 28.738 0.063 0.000 1.185 207 Q HN 0.823 nan 8.270 nan 0.000 0.408 208 H N -0.338 118.709 119.070 -0.038 0.000 3.081 208 H HA 0.371 4.926 4.556 -0.000 0.000 0.322 208 H C -3.057 172.192 175.328 -0.133 0.000 1.266 208 H CA -1.950 54.048 56.048 -0.083 0.000 1.279 208 H CB 0.671 30.392 29.762 -0.068 0.000 1.954 208 H HN 0.322 nan 8.280 nan 0.000 0.530 209 P HA 0.074 nan 4.420 nan 0.000 0.272 209 P C 0.688 177.678 177.300 -0.517 0.000 1.223 209 P CA 0.344 63.042 63.100 -0.671 0.000 0.784 209 P CB 1.393 32.416 31.700 -1.128 0.000 0.923 210 G N 2.219 110.828 108.800 -0.319 0.000 2.395 210 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 210 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 210 G C 0.643 175.478 174.900 -0.108 0.000 1.177 210 G CA 0.570 45.548 45.100 -0.202 0.000 0.794 210 G HN 0.461 nan 8.290 nan 0.000 0.532 211 K N -0.065 120.302 120.400 -0.055 0.000 2.400 211 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 211 K C -2.497 174.077 176.600 -0.043 0.000 1.069 211 K CA -1.724 54.556 56.287 -0.013 0.000 0.965 211 K CB 0.821 33.349 32.500 0.046 0.000 1.365 211 K HN -0.056 nan 8.250 nan 0.000 0.539 212 P HA 0.139 nan 4.420 nan 0.000 0.277 212 P C -0.667 176.662 177.300 0.047 0.000 1.240 212 P CA -0.186 62.912 63.100 -0.004 0.000 0.798 212 P CB 0.896 32.605 31.700 0.015 0.000 0.979 213 K N -0.040 120.386 120.400 0.044 0.000 2.296 213 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 213 K C 0.601 177.304 176.600 0.172 0.000 1.048 213 K CA 0.562 56.959 56.287 0.184 0.000 0.966 213 K CB -0.068 32.520 32.500 0.145 0.000 0.754 213 K HN 0.333 nan 8.250 nan 0.000 0.466 214 S N 2.025 117.783 115.700 0.096 0.000 2.437 214 S HA 0.080 4.550 4.470 -0.000 0.000 0.304 214 S C -0.133 174.506 174.600 0.065 0.000 1.167 214 S CA -0.335 57.908 58.200 0.072 0.000 1.106 214 S CB -0.141 63.087 63.200 0.048 0.000 1.099 214 S HN 0.112 nan 8.310 nan 0.000 0.524 215 I N 3.147 123.755 120.570 0.063 0.000 2.577 215 I HA 0.342 4.512 4.170 -0.000 0.000 0.300 215 I C 0.572 176.704 176.117 0.024 0.000 0.990 215 I CA -0.114 61.210 61.300 0.040 0.000 1.283 215 I CB 1.558 39.573 38.000 0.025 0.000 1.411 215 I HN 0.501 nan 8.210 nan 0.000 0.515 216 S N 5.564 121.273 115.700 0.015 0.000 2.585 216 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 216 S C 1.351 175.953 174.600 0.004 0.000 1.339 216 S CA -0.210 57.996 58.200 0.010 0.000 1.028 216 S CB 0.619 63.822 63.200 0.006 0.000 0.906 216 S HN 0.682 nan 8.310 nan 0.000 0.528 217 R N 1.919 122.422 120.500 0.005 0.000 2.152 217 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 217 R C 0.739 177.038 176.300 -0.003 0.000 1.117 217 R CA 1.105 57.206 56.100 0.002 0.000 0.981 217 R CB -0.778 29.525 30.300 0.004 0.000 0.870 217 R HN 0.675 nan 8.270 nan 0.000 0.451 218 N N 0.305 119.003 118.700 -0.003 0.000 2.398 218 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 218 N C 0.104 175.607 175.510 -0.011 0.000 1.122 218 N CA 0.191 53.237 53.050 -0.007 0.000 0.866 218 N CB 0.265 38.749 38.487 -0.005 0.000 0.970 218 N HN 0.060 nan 8.380 nan 0.000 0.462 219 A N 2.802 125.614 122.820 -0.014 0.000 2.498 219 A HA 0.250 4.570 4.320 -0.000 0.000 0.239 219 A C -1.844 175.722 177.584 -0.029 0.000 1.068 219 A CA -0.742 51.282 52.037 -0.022 0.000 0.766 219 A CB -0.099 18.886 19.000 -0.025 0.000 1.003 219 A HN 0.039 nan 8.150 nan 0.000 0.497 220 P HA 0.268 nan 4.420 nan 0.000 0.276 220 P C -2.794 174.476 177.300 -0.050 0.000 1.244 220 P CA -1.535 61.542 63.100 -0.038 0.000 0.801 220 P CB 0.157 31.835 31.700 -0.036 0.000 1.006 221 P HA 0.021 nan 4.420 nan 0.000 0.265 221 P C 0.858 178.114 177.300 -0.073 0.000 1.193 221 P CA 1.005 64.069 63.100 -0.060 0.000 0.765 221 P CB 0.081 31.749 31.700 -0.054 0.000 0.823 222 G N 3.098 111.841 108.800 -0.095 0.000 2.278 222 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 222 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 222 G C 1.053 175.857 174.900 -0.159 0.000 1.000 222 G CA 0.250 45.281 45.100 -0.116 0.000 0.635 222 G HN 0.629 nan 8.290 nan 0.000 0.495 223 R N 0.583 121.002 120.500 -0.136 0.000 2.435 223 R HA 0.275 4.615 4.340 -0.000 0.000 0.221 223 R C 0.909 177.121 176.300 -0.147 0.000 0.885 223 R CA 0.323 56.333 56.100 -0.150 0.000 1.018 223 R CB 0.145 30.389 30.300 -0.094 0.000 1.259 223 R HN 0.141 nan 8.270 nan 0.000 0.597 224 K N 2.460 122.794 120.400 -0.111 0.000 2.228 224 K HA 0.121 4.441 4.320 -0.000 0.000 0.284 224 K C -0.834 175.703 176.600 -0.105 0.000 1.088 224 K CA -0.128 56.110 56.287 -0.082 0.000 0.941 224 K CB 0.422 32.891 32.500 -0.051 0.000 1.158 224 K HN 0.103 nan 8.250 nan 0.000 0.438 225 V N 0.028 119.860 119.914 -0.136 0.000 3.188 225 V HA 0.869 4.989 4.120 -0.000 0.000 0.305 225 V C 0.226 176.269 176.094 -0.084 0.000 1.232 225 V CA -0.008 62.196 62.300 -0.161 0.000 1.043 225 V CB 1.072 32.669 31.823 -0.376 0.000 1.068 225 V HN 0.874 nan 8.190 nan 0.000 0.439 226 G N 1.399 110.201 108.800 0.004 0.000 2.498 226 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.245 226 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.245 226 G C -0.692 174.288 174.900 0.132 0.000 1.204 226 G CA 0.304 45.526 45.100 0.202 0.000 0.933 226 G HN 1.222 nan 8.290 nan 0.000 0.574 227 D N 1.717 122.200 120.400 0.139 0.000 2.453 227 D HA 0.390 5.030 4.640 -0.000 0.000 0.223 227 D C 0.833 177.171 176.300 0.063 0.000 1.183 227 D CA 0.010 54.063 54.000 0.088 0.000 0.933 227 D CB 0.140 40.989 40.800 0.081 0.000 1.038 227 D HN 0.517 nan 8.370 nan 0.000 0.513 228 I N 1.425 122.023 120.570 0.047 0.000 2.664 228 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 228 I C 1.270 177.404 176.117 0.028 0.000 1.154 228 I CA -0.038 61.280 61.300 0.030 0.000 1.402 228 I CB 0.217 38.229 38.000 0.021 0.000 1.395 228 I HN 0.410 nan 8.210 nan 0.000 0.545 229 A N 4.604 127.439 122.820 0.024 0.000 2.624 229 A HA -0.205 4.114 4.320 -0.000 0.000 0.302 229 A C 0.908 178.506 177.584 0.023 0.000 1.504 229 A CA 0.805 52.854 52.037 0.021 0.000 0.804 229 A CB -2.069 16.940 19.000 0.015 0.000 1.020 229 A HN 0.937 nan 8.150 nan 0.000 0.444 230 S N -0.921 114.796 115.700 0.028 0.000 2.546 230 S HA 0.289 4.759 4.470 -0.000 0.000 0.290 230 S C 0.884 175.497 174.600 0.022 0.000 1.290 230 S CA 0.320 58.537 58.200 0.028 0.000 1.069 230 S CB 0.961 64.180 63.200 0.033 0.000 0.846 230 S HN 0.533 nan 8.310 nan 0.000 0.495 231 K N 2.030 122.442 120.400 0.020 0.000 2.365 231 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 231 K C 0.790 177.399 176.600 0.016 0.000 1.042 231 K CA 0.608 56.905 56.287 0.016 0.000 0.987 231 K CB -0.094 32.414 32.500 0.014 0.000 0.779 231 K HN 0.891 nan 8.250 nan 0.000 0.484 232 R N -1.017 119.494 120.500 0.018 0.000 2.780 232 R HA 0.231 4.571 4.340 -0.000 0.000 0.280 232 R C -1.257 175.056 176.300 0.021 0.000 1.016 232 R CA -0.894 55.217 56.100 0.018 0.000 0.854 232 R CB 0.727 31.036 30.300 0.015 0.000 1.293 232 R HN -0.030 nan 8.270 nan 0.000 0.483 233 T N -2.456 112.110 114.554 0.020 0.000 2.812 233 T HA 0.814 5.164 4.350 -0.000 0.000 0.294 233 T C 0.570 175.282 174.700 0.019 0.000 1.159 233 T CA -0.231 61.883 62.100 0.022 0.000 1.008 233 T CB 1.341 70.224 68.868 0.025 0.000 1.289 233 T HN 1.752 nan 8.240 nan 0.000 0.514 234 G N 0.900 109.712 108.800 0.020 0.000 2.642 234 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.231 234 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.231 234 G C 0.117 175.027 174.900 0.017 0.000 1.338 234 G CA 0.178 45.288 45.100 0.017 0.000 0.883 234 G HN 0.976 nan 8.290 nan 0.000 0.570 235 R N -0.070 120.438 120.500 0.015 0.000 2.507 235 R HA 0.345 4.685 4.340 -0.000 0.000 0.230 235 R C 1.566 177.873 176.300 0.012 0.000 0.897 235 R CA 0.255 56.363 56.100 0.014 0.000 1.006 235 R CB 0.438 30.747 30.300 0.014 0.000 1.341 235 R HN 1.005 nan 8.270 nan 0.000 0.604 236 G N 1.175 109.981 108.800 0.011 0.000 2.559 236 G HA2 0.346 4.306 3.960 -0.000 0.000 0.235 236 G HA3 0.346 4.306 3.960 -0.000 0.000 0.235 236 G C 0.510 175.415 174.900 0.009 0.000 1.266 236 G CA 0.564 45.669 45.100 0.009 0.000 0.847 236 G HN 0.378 nan 8.290 nan 0.000 0.583 237 G N 0.000 108.804 108.800 0.007 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 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925