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 1k9m_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N -0.166 120.328 120.500 -0.010 0.000 2.691 2 R HA 0.598 4.938 4.340 -0.000 0.000 0.259 2 R C 0.189 176.479 176.300 -0.016 0.000 1.048 2 R CA -0.948 55.148 56.100 -0.008 0.000 1.086 2 R CB 0.830 31.131 30.300 0.002 0.000 1.166 2 R HN 0.344 nan 8.270 nan 0.000 0.526 3 R N 1.641 122.131 120.500 -0.017 0.000 2.643 3 R HA 0.119 4.459 4.340 -0.000 0.000 0.270 3 R C 0.587 176.876 176.300 -0.018 0.000 1.061 3 R CA -0.012 56.071 56.100 -0.028 0.000 1.107 3 R CB -0.099 30.182 30.300 -0.032 0.000 0.999 3 R HN 0.601 nan 8.270 nan 0.000 0.460 4 I N -1.391 119.162 120.570 -0.028 0.000 2.970 4 I HA 0.072 4.242 4.170 -0.000 0.000 0.310 4 I C 1.617 177.733 176.117 -0.002 0.000 1.010 4 I CA -0.687 60.616 61.300 0.005 0.000 1.228 4 I CB 0.661 38.659 38.000 -0.004 0.000 1.433 4 I HN 0.549 nan 8.210 nan 0.000 0.573 5 Q N 2.031 121.850 119.800 0.031 0.000 2.135 5 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 5 Q C 1.884 177.844 176.000 -0.067 0.000 0.981 5 Q CA 2.180 57.995 55.803 0.020 0.000 0.856 5 Q CB -0.393 28.389 28.738 0.073 0.000 0.902 5 Q HN 1.052 nan 8.270 nan 0.000 0.425 6 G N -0.195 108.573 108.800 -0.053 0.000 2.498 6 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 6 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 6 G C 1.042 175.855 174.900 -0.145 0.000 1.119 6 G CA 0.554 45.600 45.100 -0.090 0.000 0.766 6 G HN 0.426 nan 8.290 nan 0.000 0.552 7 Q N -0.836 118.881 119.800 -0.137 0.000 2.297 7 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 7 Q C 2.714 178.592 176.000 -0.202 0.000 0.931 7 Q CA 0.050 55.769 55.803 -0.140 0.000 0.885 7 Q CB 0.118 28.800 28.738 -0.092 0.000 0.991 7 Q HN 0.142 nan 8.270 nan 0.000 0.498 8 R N 0.944 121.298 120.500 -0.243 0.000 2.096 8 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 8 R C 1.975 177.843 176.300 -0.721 0.000 1.127 8 R CA 1.165 57.078 56.100 -0.312 0.000 0.968 8 R CB -0.259 29.949 30.300 -0.153 0.000 0.861 8 R HN 0.150 nan 8.270 nan 0.000 0.440 9 R N -0.867 119.033 120.500 -1.000 0.000 2.136 9 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 9 R C 2.220 178.220 176.300 -0.499 0.000 1.131 9 R CA 1.837 57.268 56.100 -1.115 0.000 0.937 9 R CB -0.986 28.991 30.300 -0.537 0.000 0.863 9 R HN 0.437 nan 8.270 nan 0.000 0.435 10 G N 0.604 109.231 108.800 -0.289 0.000 2.499 10 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 10 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 10 G C 1.269 176.106 174.900 -0.104 0.000 1.109 10 G CA 0.532 45.543 45.100 -0.149 0.000 0.749 10 G HN 0.337 nan 8.290 nan 0.000 0.568 11 R N -0.075 120.352 120.500 -0.122 0.000 2.193 11 R HA 0.069 4.409 4.340 -0.000 0.000 0.229 11 R C 1.841 178.136 176.300 -0.009 0.000 1.110 11 R CA 0.523 56.591 56.100 -0.053 0.000 0.988 11 R CB -0.228 30.048 30.300 -0.040 0.000 0.871 11 R HN 0.402 nan 8.270 nan 0.000 0.458 12 G N 1.890 110.691 108.800 0.003 0.000 2.225 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G C 0.282 175.249 174.900 0.112 0.000 1.060 12 G CA 0.456 45.595 45.100 0.064 0.000 0.833 12 G HN 0.463 nan 8.290 nan 0.000 0.498 13 T N -2.784 111.885 114.554 0.191 0.000 2.754 13 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 13 T C 1.688 176.469 174.700 0.136 0.000 0.997 13 T CA 0.751 62.949 62.100 0.163 0.000 0.982 13 T CB 1.529 70.509 68.868 0.187 0.000 1.027 13 T HN 0.856 nan 8.240 nan 0.000 0.529 14 S N 0.546 116.280 115.700 0.056 0.000 2.380 14 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 14 S C 2.104 176.682 174.600 -0.037 0.000 1.050 14 S CA 2.428 60.632 58.200 0.006 0.000 1.100 14 S CB -1.573 61.617 63.200 -0.018 0.000 0.984 14 S HN 0.860 nan 8.310 nan 0.000 0.434 15 T N 0.658 115.137 114.554 -0.124 0.000 2.760 15 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 15 T C 1.048 175.442 174.700 -0.510 0.000 1.047 15 T CA 1.781 63.660 62.100 -0.369 0.000 1.139 15 T CB -0.463 68.043 68.868 -0.602 0.000 0.855 15 T HN 0.555 nan 8.240 nan 0.000 0.471 16 F N 0.143 120.099 119.950 0.010 0.000 2.678 16 F HA 0.360 4.887 4.527 -0.000 0.000 0.305 16 F C 1.312 177.121 175.800 0.014 0.000 1.090 16 F CA -0.603 57.405 58.000 0.015 0.000 1.272 16 F CB 0.109 39.117 39.000 0.013 0.000 1.060 16 F HN -0.213 nan 8.300 nan 0.000 0.576 17 R N 0.761 121.334 120.500 0.123 0.000 2.543 17 R HA 0.658 4.998 4.340 -0.000 0.000 0.268 17 R C -0.010 176.312 176.300 0.037 0.000 1.067 17 R CA -0.457 55.690 56.100 0.079 0.000 1.142 17 R CB 0.801 31.131 30.300 0.051 0.000 1.110 17 R HN 0.089 nan 8.270 nan 0.000 0.549 18 A N 2.640 125.471 122.820 0.018 0.000 2.310 18 A HA 0.328 4.648 4.320 -0.000 0.000 0.299 18 A C -1.993 175.486 177.584 -0.175 0.000 1.147 18 A CA -1.630 50.385 52.037 -0.036 0.000 0.818 18 A CB 0.346 19.370 19.000 0.040 0.000 1.096 18 A HN 0.516 nan 8.150 nan 0.000 0.495 19 P HA 0.025 nan 4.420 nan 0.000 0.235 19 P C 0.681 177.570 177.300 -0.684 0.000 1.720 19 P CA 0.264 63.179 63.100 -0.309 0.000 1.003 19 P CB -0.227 31.297 31.700 -0.293 0.000 1.968 20 S N 1.749 117.162 115.700 -0.479 0.000 2.378 20 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 20 S C 1.817 176.256 174.600 -0.267 0.000 1.052 20 S CA 1.877 59.809 58.200 -0.446 0.000 1.084 20 S CB -1.190 61.951 63.200 -0.097 0.000 0.950 20 S HN 0.645 nan 8.310 nan 0.000 0.440 21 H N 0.785 119.744 119.070 -0.184 0.000 2.518 21 H HA 0.062 4.618 4.556 -0.000 0.000 0.292 21 H C 1.727 177.019 175.328 -0.060 0.000 1.068 21 H CA 1.212 57.208 56.048 -0.086 0.000 1.275 21 H CB -0.393 29.331 29.762 -0.063 0.000 1.375 21 H HN 0.334 nan 8.280 nan 0.000 0.563 22 R N -0.406 119.720 120.500 -0.624 0.000 2.334 22 R HA 0.158 4.498 4.340 -0.000 0.000 0.216 22 R C -0.086 176.207 176.300 -0.011 0.000 0.905 22 R CA -0.217 55.660 56.100 -0.372 0.000 1.064 22 R CB 0.343 30.353 30.300 -0.482 0.000 1.046 22 R HN 0.308 nan 8.270 nan 0.000 0.508 23 Y N 0.238 120.475 120.300 -0.105 0.000 2.300 23 Y HA 0.028 4.578 4.550 -0.000 0.000 0.328 23 Y C 1.439 177.317 175.900 -0.037 0.000 1.270 23 Y CA -0.579 57.485 58.100 -0.060 0.000 1.352 23 Y CB 1.170 39.603 38.460 -0.044 0.000 1.286 23 Y HN -0.147 nan 8.280 nan 0.000 0.536 24 K N 1.531 122.000 120.400 0.115 0.000 2.102 24 K HA 0.302 4.622 4.320 -0.000 0.000 0.206 24 K C -0.177 176.445 176.600 0.036 0.000 1.031 24 K CA 0.581 56.899 56.287 0.051 0.000 0.962 24 K CB 0.249 32.757 32.500 0.013 0.000 0.811 24 K HN 0.611 nan 8.250 nan 0.000 0.453 25 A N 0.949 123.771 122.820 0.003 0.000 2.556 25 A HA 0.247 4.567 4.320 -0.000 0.000 0.294 25 A C -1.791 175.779 177.584 -0.024 0.000 1.091 25 A CA -0.681 51.356 52.037 -0.000 0.000 0.704 25 A CB 1.498 20.497 19.000 -0.002 0.000 1.300 25 A HN 0.175 nan 8.150 nan 0.000 0.406 26 D N 2.370 122.761 120.400 -0.015 0.000 2.479 26 D HA 0.299 4.939 4.640 -0.000 0.000 0.218 26 D C -0.438 175.832 176.300 -0.049 0.000 1.131 26 D CA -0.099 53.882 54.000 -0.033 0.000 0.916 26 D CB 0.040 40.829 40.800 -0.018 0.000 1.022 26 D HN 0.470 nan 8.370 nan 0.000 0.515 27 L N 3.347 124.530 121.223 -0.068 0.000 2.654 27 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 27 L C 0.765 177.566 176.870 -0.115 0.000 1.169 27 L CA 0.692 55.487 54.840 -0.075 0.000 0.947 27 L CB 0.035 42.044 42.059 -0.083 0.000 1.232 27 L HN 0.251 nan 8.230 nan 0.000 0.486 28 E N 1.606 121.743 120.200 -0.105 0.000 2.366 28 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 28 E C -1.070 175.478 176.600 -0.087 0.000 0.923 28 E CA -1.021 55.285 56.400 -0.157 0.000 0.761 28 E CB 1.811 31.450 29.700 -0.102 0.000 1.231 28 E HN 0.430 nan 8.360 nan 0.000 0.443 29 H N 1.576 120.625 119.070 -0.034 0.000 2.871 29 H HA 0.113 4.669 4.556 -0.000 0.000 0.355 29 H C 0.401 175.687 175.328 -0.070 0.000 1.092 29 H CA 0.477 56.505 56.048 -0.035 0.000 1.420 29 H CB 0.478 30.223 29.762 -0.028 0.000 1.400 29 H HN 0.221 nan 8.280 nan 0.000 0.604 30 R N 1.663 122.176 120.500 0.022 0.000 2.679 30 R HA 0.121 4.461 4.340 -0.000 0.000 0.269 30 R C 0.123 176.373 176.300 -0.083 0.000 1.076 30 R CA -0.240 55.785 56.100 -0.125 0.000 1.160 30 R CB 0.675 30.756 30.300 -0.366 0.000 1.054 30 R HN 0.522 nan 8.270 nan 0.000 0.507 31 K N 1.237 121.578 120.400 -0.100 0.000 2.183 31 K HA 0.314 4.634 4.320 -0.000 0.000 0.274 31 K C -0.931 175.621 176.600 -0.081 0.000 1.009 31 K CA -0.485 55.762 56.287 -0.066 0.000 0.888 31 K CB 1.761 34.230 32.500 -0.053 0.000 1.078 31 K HN 0.172 nan 8.250 nan 0.000 0.459 32 V N 3.468 123.348 119.914 -0.057 0.000 2.540 32 V HA 0.055 4.175 4.120 -0.000 0.000 0.302 32 V C 0.540 176.616 176.094 -0.031 0.000 1.035 32 V CA -0.691 61.580 62.300 -0.049 0.000 0.873 32 V CB 1.517 33.315 31.823 -0.041 0.000 0.992 32 V HN 0.761 nan 8.190 nan 0.000 0.428 33 E N 2.040 122.224 120.200 -0.026 0.000 2.049 33 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 33 E C 0.647 177.240 176.600 -0.013 0.000 1.007 33 E CA 1.740 58.130 56.400 -0.017 0.000 0.809 33 E CB 0.112 29.805 29.700 -0.013 0.000 0.749 33 E HN 0.793 nan 8.360 nan 0.000 0.450 34 D N -5.009 115.384 120.400 -0.011 0.000 3.056 34 D HA 0.150 4.790 4.640 -0.000 0.000 0.303 34 D C 0.400 176.699 176.300 -0.003 0.000 1.195 34 D CA 0.549 54.545 54.000 -0.007 0.000 0.721 34 D CB 0.069 40.867 40.800 -0.004 0.000 1.276 34 D HN 0.277 nan 8.370 nan 0.000 0.452 35 G N 1.179 109.979 108.800 -0.000 0.000 2.383 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.229 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.229 35 G C 0.662 175.565 174.900 0.006 0.000 1.089 35 G CA 1.398 46.500 45.100 0.003 0.000 0.640 35 G HN 1.514 nan 8.290 nan 0.000 0.510 36 D N -1.932 118.471 120.400 0.005 0.000 2.439 36 D HA -0.291 4.349 4.640 -0.000 0.000 0.172 36 D C 2.220 178.534 176.300 0.022 0.000 1.026 36 D CA 3.192 57.198 54.000 0.010 0.000 1.043 36 D CB -1.717 39.088 40.800 0.009 0.000 1.098 36 D HN 1.927 nan 8.370 nan 0.000 0.467 37 V N -0.843 119.084 119.914 0.021 0.000 2.409 37 V HA -0.232 3.888 4.120 -0.000 0.000 0.261 37 V C 1.650 177.774 176.094 0.051 0.000 1.099 37 V CA 1.586 63.904 62.300 0.030 0.000 1.100 37 V CB -1.051 30.787 31.823 0.024 0.000 0.677 37 V HN 0.459 nan 8.190 nan 0.000 0.460 38 I N 2.218 122.824 120.570 0.060 0.000 2.752 38 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 38 I C 0.531 176.754 176.117 0.177 0.000 1.180 38 I CA 1.291 62.660 61.300 0.116 0.000 1.404 38 I CB -0.751 37.292 38.000 0.071 0.000 1.389 38 I HN 0.620 nan 8.210 nan 0.000 0.549 39 A N 5.177 128.123 122.820 0.209 0.000 2.569 39 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 39 A C -0.181 177.433 177.584 0.051 0.000 1.136 39 A CA -0.069 52.048 52.037 0.134 0.000 0.710 39 A CB 2.020 21.048 19.000 0.046 0.000 1.303 39 A HN 0.779 nan 8.150 nan 0.000 0.413 40 G N -1.064 107.599 108.800 -0.228 0.000 2.687 40 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 40 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 40 G C -1.236 173.457 174.900 -0.345 0.000 1.420 40 G CA -0.269 44.523 45.100 -0.513 0.000 0.796 40 G HN 0.869 nan 8.290 nan 0.000 0.485 41 T N 0.220 114.591 114.554 -0.306 0.000 2.841 41 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 41 T C -0.100 174.493 174.700 -0.177 0.000 1.000 41 T CA -0.360 61.630 62.100 -0.185 0.000 0.977 41 T CB 1.860 70.660 68.868 -0.113 0.000 0.979 41 T HN 0.441 nan 8.240 nan 0.000 0.446 42 V N 4.003 123.841 119.914 -0.127 0.000 2.446 42 V HA 0.053 4.173 4.120 -0.000 0.000 0.276 42 V C 1.166 177.220 176.094 -0.067 0.000 1.030 42 V CA 0.184 62.429 62.300 -0.093 0.000 1.033 42 V CB 0.775 32.560 31.823 -0.062 0.000 0.993 42 V HN 0.855 nan 8.190 nan 0.000 0.477 43 V N 3.144 123.023 119.914 -0.058 0.000 3.307 43 V HA 0.204 4.324 4.120 -0.000 0.000 0.253 43 V C 0.340 176.421 176.094 -0.023 0.000 1.149 43 V CA 1.003 63.280 62.300 -0.037 0.000 1.112 43 V CB 0.069 31.873 31.823 -0.031 0.000 0.777 43 V HN 1.039 nan 8.190 nan 0.000 0.464 44 D N -1.524 118.864 120.400 -0.020 0.000 2.766 44 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 44 D C -1.806 174.491 176.300 -0.005 0.000 1.198 44 D CA -0.455 53.540 54.000 -0.009 0.000 0.739 44 D CB 1.267 42.066 40.800 -0.003 0.000 1.379 44 D HN -0.164 nan 8.370 nan 0.000 0.437 45 I N 2.679 123.249 120.570 0.000 0.000 2.354 45 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 45 I C 0.430 176.558 176.117 0.017 0.000 1.007 45 I CA -0.352 60.951 61.300 0.006 0.000 1.167 45 I CB 0.831 38.834 38.000 0.005 0.000 1.320 45 I HN 0.335 nan 8.210 nan 0.000 0.458 46 E N 3.640 123.852 120.200 0.021 0.000 2.264 46 E HA 0.366 4.716 4.350 -0.000 0.000 0.260 46 E C -0.916 175.721 176.600 0.062 0.000 0.961 46 E CA -0.905 55.520 56.400 0.041 0.000 0.834 46 E CB 1.881 31.600 29.700 0.032 0.000 1.230 46 E HN 0.479 nan 8.360 nan 0.000 0.412 47 H N 0.545 119.606 119.070 -0.014 0.000 2.527 47 H HA 0.120 4.676 4.556 -0.000 0.000 0.321 47 H C -1.107 174.205 175.328 -0.026 0.000 1.087 47 H CA -0.419 55.618 56.048 -0.020 0.000 1.337 47 H CB 0.843 30.596 29.762 -0.016 0.000 1.440 47 H HN 0.211 nan 8.280 nan 0.000 0.490 48 D N 5.762 125.837 120.400 -0.542 0.000 2.396 48 D HA 0.164 4.803 4.640 -0.000 0.000 0.225 48 D C -1.796 174.134 176.300 -0.617 0.000 1.121 48 D CA -2.589 51.149 54.000 -0.436 0.000 0.853 48 D CB 1.610 42.230 40.800 -0.300 0.000 1.043 48 D HN 0.452 nan 8.370 nan 0.000 0.500 49 P HA -0.096 nan 4.420 nan 0.000 0.219 49 P C 0.703 177.892 177.300 -0.185 0.000 1.146 49 P CA 0.958 63.991 63.100 -0.111 0.000 0.808 49 P CB 0.347 32.111 31.700 0.107 0.000 0.779 50 A N -0.685 121.821 122.820 -0.522 0.000 2.123 50 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 50 A C 1.838 179.202 177.584 -0.367 0.000 1.152 50 A CA 0.773 52.342 52.037 -0.779 0.000 0.728 50 A CB -0.318 17.847 19.000 -1.391 0.000 0.814 50 A HN 0.121 nan 8.150 nan 0.000 0.464 51 R N -1.494 118.830 120.500 -0.294 0.000 2.531 51 R HA 0.241 4.581 4.340 -0.000 0.000 0.316 51 R C 0.195 176.408 176.300 -0.144 0.000 0.955 51 R CA 0.522 56.510 56.100 -0.187 0.000 1.120 51 R CB 0.316 30.512 30.300 -0.175 0.000 1.361 51 R HN 0.234 nan 8.270 nan 0.000 0.534 52 S N 0.473 116.064 115.700 -0.182 0.000 3.477 52 S HA -0.231 4.239 4.470 -0.000 0.000 0.357 52 S C 0.005 174.570 174.600 -0.057 0.000 1.083 52 S CA 0.968 59.129 58.200 -0.064 0.000 1.042 52 S CB -1.019 62.205 63.200 0.039 0.000 0.911 52 S HN 0.648 nan 8.310 nan 0.000 0.490 53 A N 0.701 123.432 122.820 -0.149 0.000 2.485 53 A HA 0.905 5.225 4.320 -0.000 0.000 0.292 53 A C -2.771 174.756 177.584 -0.095 0.000 1.147 53 A CA -1.831 50.160 52.037 -0.077 0.000 0.750 53 A CB 1.340 20.299 19.000 -0.068 0.000 1.331 53 A HN 0.149 nan 8.150 nan 0.000 0.419 54 P HA 0.467 nan 4.420 nan 0.000 0.276 54 P C -0.945 176.332 177.300 -0.038 0.000 1.244 54 P CA -0.175 62.915 63.100 -0.017 0.000 0.801 54 P CB 1.548 33.252 31.700 0.007 0.000 1.006 55 V N 0.946 120.843 119.914 -0.029 0.000 2.808 55 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 55 V C -0.611 175.479 176.094 -0.007 0.000 1.099 55 V CA -0.849 61.435 62.300 -0.027 0.000 0.920 55 V CB 2.055 33.849 31.823 -0.047 0.000 1.014 55 V HN 0.803 nan 8.190 nan 0.000 0.425 56 A N 4.423 127.243 122.820 0.001 0.000 2.301 56 A HA 0.907 5.227 4.320 -0.000 0.000 0.312 56 A C 0.135 177.724 177.584 0.009 0.000 1.182 56 A CA 0.042 52.080 52.037 0.002 0.000 0.826 56 A CB 1.210 20.209 19.000 -0.002 0.000 1.134 56 A HN 1.565 nan 8.150 nan 0.000 0.501 57 A N 2.185 125.006 122.820 0.002 0.000 2.289 57 A HA 0.611 4.931 4.320 -0.000 0.000 0.298 57 A C -0.332 177.239 177.584 -0.022 0.000 1.208 57 A CA -0.278 51.763 52.037 0.006 0.000 0.845 57 A CB 0.255 19.258 19.000 0.005 0.000 1.125 57 A HN 1.044 nan 8.150 nan 0.000 0.517 58 V N 2.445 122.347 119.914 -0.020 0.000 2.823 58 V HA 0.405 4.525 4.120 -0.000 0.000 0.312 58 V C -0.198 175.822 176.094 -0.123 0.000 1.072 58 V CA -0.665 61.551 62.300 -0.140 0.000 0.937 58 V CB 2.080 33.737 31.823 -0.276 0.000 1.013 58 V HN 0.961 nan 8.190 nan 0.000 0.430 59 E N 2.507 122.580 120.200 -0.213 0.000 2.114 59 E HA 0.459 4.809 4.350 -0.000 0.000 0.266 59 E C -1.435 175.041 176.600 -0.206 0.000 0.896 59 E CA -0.336 56.003 56.400 -0.102 0.000 0.750 59 E CB 1.426 31.091 29.700 -0.058 0.000 1.121 59 E HN 0.477 nan 8.360 nan 0.000 0.413 60 F N 1.320 121.272 119.950 0.005 0.000 2.370 60 F HA 0.114 4.641 4.527 -0.000 0.000 0.324 60 F C 1.899 177.701 175.800 0.003 0.000 1.116 60 F CA -0.131 57.872 58.000 0.004 0.000 1.123 60 F CB 0.728 39.731 39.000 0.005 0.000 1.238 60 F HN 0.530 nan 8.300 nan 0.000 0.536 61 E N 0.496 120.802 120.200 0.177 0.000 2.065 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.201 61 E C 1.044 177.699 176.600 0.092 0.000 1.016 61 E CA 1.673 58.132 56.400 0.099 0.000 0.818 61 E CB -0.264 29.488 29.700 0.087 0.000 0.749 61 E HN 0.609 nan 8.360 nan 0.000 0.453 62 D N -0.545 119.921 120.400 0.111 0.000 2.490 62 D HA -0.016 4.624 4.640 -0.000 0.000 0.255 62 D C 1.138 177.481 176.300 0.071 0.000 1.248 62 D CA 0.795 54.838 54.000 0.072 0.000 0.887 62 D CB 0.045 40.874 40.800 0.048 0.000 0.978 62 D HN 0.359 nan 8.370 nan 0.000 0.491 63 G N 0.481 109.331 108.800 0.084 0.000 2.304 63 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 63 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 63 G C 0.054 175.008 174.900 0.091 0.000 1.014 63 G CA 0.163 45.305 45.100 0.071 0.000 0.619 63 G HN 0.478 nan 8.290 nan 0.000 0.525 64 D N 1.001 121.473 120.400 0.119 0.000 2.450 64 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 64 D C 0.704 177.136 176.300 0.219 0.000 1.162 64 D CA 0.440 54.517 54.000 0.129 0.000 0.879 64 D CB 0.929 41.770 40.800 0.067 0.000 1.163 64 D HN 0.372 nan 8.370 nan 0.000 0.472 65 R N 2.910 123.499 120.500 0.148 0.000 2.310 65 R HA 0.385 4.725 4.340 -0.000 0.000 0.324 65 R C -0.984 175.397 176.300 0.136 0.000 0.955 65 R CA -0.470 55.715 56.100 0.142 0.000 0.830 65 R CB 0.584 30.930 30.300 0.077 0.000 1.154 65 R HN 0.354 nan 8.270 nan 0.000 0.458 66 R N 3.572 124.184 120.500 0.187 0.000 2.698 66 R HA 0.443 4.783 4.340 -0.000 0.000 0.275 66 R C -0.786 175.593 176.300 0.131 0.000 1.001 66 R CA -0.951 55.233 56.100 0.141 0.000 0.896 66 R CB 1.837 32.217 30.300 0.134 0.000 1.218 66 R HN 0.365 nan 8.270 nan 0.000 0.462 67 L N 2.563 123.833 121.223 0.077 0.000 2.397 67 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 67 L C -0.124 176.784 176.870 0.064 0.000 1.148 67 L CA -0.119 54.754 54.840 0.054 0.000 0.825 67 L CB 0.669 42.742 42.059 0.022 0.000 1.117 67 L HN 0.458 nan 8.230 nan 0.000 0.456 68 I N 2.846 123.451 120.570 0.058 0.000 2.689 68 I HA 0.177 4.347 4.170 -0.000 0.000 0.299 68 I C -0.533 175.602 176.117 0.031 0.000 1.059 68 I CA -0.987 60.353 61.300 0.067 0.000 1.055 68 I CB 2.375 40.445 38.000 0.116 0.000 1.243 68 I HN 0.315 nan 8.210 nan 0.000 0.425 69 L N 6.787 128.024 121.223 0.023 0.000 2.678 69 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 69 L C 0.199 177.084 176.870 0.024 0.000 1.142 69 L CA 0.039 54.880 54.840 0.002 0.000 0.961 69 L CB -0.514 41.538 42.059 -0.013 0.000 1.291 69 L HN 0.581 nan 8.230 nan 0.000 0.476 70 A N 8.162 130.988 122.820 0.010 0.000 2.347 70 A HA 0.621 4.941 4.320 -0.000 0.000 0.287 70 A C -2.255 175.337 177.584 0.012 0.000 1.199 70 A CA -1.095 50.950 52.037 0.013 0.000 0.851 70 A CB -0.431 18.571 19.000 0.004 0.000 1.118 70 A HN 0.687 nan 8.150 nan 0.000 0.525 71 P HA 0.206 nan 4.420 nan 0.000 0.276 71 P C -0.024 177.282 177.300 0.010 0.000 1.252 71 P CA -0.599 62.512 63.100 0.018 0.000 0.802 71 P CB 0.571 32.286 31.700 0.025 0.000 1.035 72 E N 0.605 120.810 120.200 0.009 0.000 2.418 72 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 72 E C 0.801 177.404 176.600 0.004 0.000 1.070 72 E CA 0.625 57.028 56.400 0.005 0.000 0.931 72 E CB -0.441 29.262 29.700 0.004 0.000 0.954 72 E HN 0.728 nan 8.360 nan 0.000 0.439 73 G N 2.001 110.802 108.800 0.001 0.000 2.159 73 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 73 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 73 G C -0.125 174.774 174.900 -0.002 0.000 0.977 73 G CA 0.141 45.241 45.100 -0.000 0.000 0.652 73 G HN 0.460 nan 8.290 nan 0.000 0.531 74 V N 0.617 120.530 119.914 -0.002 0.000 2.439 74 V HA 0.797 4.917 4.120 -0.000 0.000 0.282 74 V C 0.926 177.014 176.094 -0.009 0.000 1.039 74 V CA 0.320 62.616 62.300 -0.006 0.000 0.913 74 V CB 1.457 33.277 31.823 -0.005 0.000 0.983 74 V HN 0.817 nan 8.190 nan 0.000 0.460 75 G N 2.721 111.513 108.800 -0.013 0.000 2.630 75 G HA2 0.607 4.567 3.960 -0.000 0.000 0.296 75 G HA3 0.607 4.567 3.960 -0.000 0.000 0.296 75 G C -0.835 174.053 174.900 -0.020 0.000 1.285 75 G CA -0.776 44.316 45.100 -0.014 0.000 0.958 75 G HN 0.534 nan 8.290 nan 0.000 0.479 76 V N 0.726 120.629 119.914 -0.019 0.000 2.694 76 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 76 V C 1.708 177.787 176.094 -0.026 0.000 1.054 76 V CA 1.820 64.106 62.300 -0.023 0.000 1.161 76 V CB 0.373 32.185 31.823 -0.018 0.000 0.916 76 V HN 2.037 nan 8.190 nan 0.000 0.490 77 G N 3.600 112.380 108.800 -0.034 0.000 2.317 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.227 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.227 77 G C -0.063 174.813 174.900 -0.040 0.000 1.042 77 G CA 0.055 45.135 45.100 -0.034 0.000 0.623 77 G HN 0.735 nan 8.290 nan 0.000 0.509 78 D N 1.309 121.686 120.400 -0.039 0.000 2.478 78 D HA 0.430 5.070 4.640 -0.000 0.000 0.234 78 D C 0.466 176.730 176.300 -0.059 0.000 1.154 78 D CA 0.664 54.640 54.000 -0.041 0.000 0.874 78 D CB 0.654 41.434 40.800 -0.034 0.000 1.198 78 D HN 0.500 nan 8.370 nan 0.000 0.455 79 E N 1.492 121.661 120.200 -0.052 0.000 2.145 79 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 79 E C -1.079 175.488 176.600 -0.055 0.000 0.906 79 E CA -0.617 55.743 56.400 -0.066 0.000 0.761 79 E CB 0.653 30.324 29.700 -0.048 0.000 1.116 79 E HN 0.331 nan 8.360 nan 0.000 0.408 80 L N 3.136 124.312 121.223 -0.079 0.000 2.330 80 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 80 L C -0.186 176.681 176.870 -0.005 0.000 1.013 80 L CA -0.866 53.951 54.840 -0.039 0.000 0.816 80 L CB 1.826 43.861 42.059 -0.041 0.000 1.287 80 L HN 0.516 nan 8.230 nan 0.000 0.435 81 Q N 1.344 121.166 119.800 0.037 0.000 2.372 81 Q HA 0.662 5.002 4.340 -0.000 0.000 0.273 81 Q C -1.556 174.490 176.000 0.077 0.000 1.078 81 Q CA -0.812 55.032 55.803 0.069 0.000 0.806 81 Q CB 3.465 32.225 28.738 0.037 0.000 1.332 81 Q HN 0.313 nan 8.270 nan 0.000 0.435 82 V N 1.021 120.994 119.914 0.099 0.000 2.482 82 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 82 V C 0.011 176.115 176.094 0.017 0.000 1.026 82 V CA -0.297 62.031 62.300 0.046 0.000 0.856 82 V CB 1.364 33.223 31.823 0.060 0.000 1.001 82 V HN 0.964 nan 8.190 nan 0.000 0.424 83 G N 2.605 111.400 108.800 -0.008 0.000 2.336 83 G HA2 0.306 4.266 3.960 -0.000 0.000 0.300 83 G HA3 0.306 4.266 3.960 -0.000 0.000 0.300 83 G C 0.001 174.896 174.900 -0.008 0.000 1.375 83 G CA 0.011 45.106 45.100 -0.008 0.000 0.885 83 G HN 0.399 nan 8.290 nan 0.000 0.599 84 V N 0.182 120.093 119.914 -0.004 0.000 2.407 84 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 84 V C 1.642 177.739 176.094 0.005 0.000 1.055 84 V CA 2.325 64.626 62.300 0.001 0.000 1.049 84 V CB -0.283 31.541 31.823 0.003 0.000 0.662 84 V HN 0.676 nan 8.190 nan 0.000 0.455 85 D N 0.310 120.713 120.400 0.005 0.000 2.358 85 D HA 0.314 4.954 4.640 -0.000 0.000 0.224 85 D C 0.758 177.062 176.300 0.007 0.000 1.123 85 D CA 0.379 54.383 54.000 0.006 0.000 0.833 85 D CB 0.332 41.136 40.800 0.007 0.000 0.946 85 D HN 0.448 nan 8.370 nan 0.000 0.505 86 A N 1.033 123.857 122.820 0.007 0.000 2.498 86 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 86 A C 0.767 178.354 177.584 0.006 0.000 1.068 86 A CA -0.136 51.907 52.037 0.009 0.000 0.766 86 A CB 0.709 19.713 19.000 0.008 0.000 1.003 86 A HN 0.147 nan 8.150 nan 0.000 0.497 87 E N 0.451 120.655 120.200 0.006 0.000 2.447 87 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 87 E C -0.648 175.954 176.600 0.003 0.000 1.196 87 E CA 0.063 56.465 56.400 0.003 0.000 0.995 87 E CB 0.226 29.927 29.700 0.002 0.000 0.974 87 E HN 0.536 nan 8.360 nan 0.000 0.465 88 I N 2.467 123.038 120.570 0.002 0.000 2.448 88 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 88 I C -0.355 175.764 176.117 0.003 0.000 1.135 88 I CA -0.204 61.098 61.300 0.004 0.000 1.207 88 I CB 0.466 38.467 38.000 0.003 0.000 1.548 88 I HN 0.302 nan 8.210 nan 0.000 0.543 89 A N 5.389 128.211 122.820 0.004 0.000 2.413 89 A HA 0.868 5.188 4.320 -0.000 0.000 0.307 89 A C -2.743 174.845 177.584 0.006 0.000 1.087 89 A CA -1.818 50.221 52.037 0.003 0.000 0.750 89 A CB 1.132 20.132 19.000 0.000 0.000 1.296 89 A HN 0.162 nan 8.150 nan 0.000 0.423 90 P HA 0.299 nan 4.420 nan 0.000 0.267 90 P C 1.062 178.368 177.300 0.010 0.000 1.200 90 P CA 2.073 65.178 63.100 0.010 0.000 0.772 90 P CB 0.643 32.348 31.700 0.008 0.000 0.855 91 G N 1.035 109.845 108.800 0.017 0.000 2.241 91 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 91 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 91 G C 0.303 175.218 174.900 0.026 0.000 0.998 91 G CA -0.206 44.907 45.100 0.021 0.000 0.621 91 G HN 0.556 nan 8.290 nan 0.000 0.519 92 N N 0.657 119.367 118.700 0.017 0.000 2.508 92 N HA 0.637 5.377 4.740 -0.000 0.000 0.285 92 N C -0.345 175.161 175.510 -0.006 0.000 1.144 92 N CA 0.350 53.409 53.050 0.014 0.000 0.978 92 N CB 1.279 39.772 38.487 0.009 0.000 1.180 92 N HN 0.127 nan 8.380 nan 0.000 0.484 93 T N 2.097 116.633 114.554 -0.030 0.000 2.792 93 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 93 T C -0.695 173.939 174.700 -0.110 0.000 0.990 93 T CA -0.638 61.389 62.100 -0.122 0.000 0.960 93 T CB 0.118 68.828 68.868 -0.264 0.000 0.939 93 T HN 0.409 nan 8.240 nan 0.000 0.439 94 L N 1.026 122.186 121.223 -0.104 0.000 2.653 94 L HA 0.724 5.064 4.340 -0.000 0.000 0.257 94 L C -3.009 173.834 176.870 -0.045 0.000 0.969 94 L CA -2.783 52.020 54.840 -0.062 0.000 0.869 94 L CB 1.679 43.725 42.059 -0.023 0.000 1.439 94 L HN 0.258 nan 8.230 nan 0.000 0.414 95 P HA 0.027 nan 4.420 nan 0.000 0.266 95 P C 0.916 178.224 177.300 0.013 0.000 1.186 95 P CA 0.004 63.100 63.100 -0.007 0.000 0.767 95 P CB 1.038 32.738 31.700 -0.000 0.000 0.820 96 L N 2.000 123.224 121.223 0.002 0.000 2.189 96 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 96 L C 2.556 179.428 176.870 0.003 0.000 1.097 96 L CA 1.950 56.784 54.840 -0.010 0.000 0.764 96 L CB -0.834 41.188 42.059 -0.061 0.000 0.900 96 L HN 0.439 nan 8.230 nan 0.000 0.436 97 A N -0.432 122.402 122.820 0.023 0.000 1.898 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 97 A C 2.079 179.838 177.584 0.292 0.000 1.181 97 A CA 1.222 53.349 52.037 0.150 0.000 0.620 97 A CB -0.209 18.833 19.000 0.069 0.000 0.819 97 A HN 0.334 nan 8.150 nan 0.000 0.442 98 E N -0.038 120.245 120.200 0.139 0.000 2.482 98 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 98 E C 0.151 176.798 176.600 0.079 0.000 1.047 98 E CA 0.119 56.570 56.400 0.085 0.000 0.869 98 E CB -0.121 29.604 29.700 0.041 0.000 0.836 98 E HN 0.460 nan 8.360 nan 0.000 0.520 99 I N 3.899 124.549 120.570 0.135 0.000 2.395 99 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 99 I C -2.120 174.056 176.117 0.098 0.000 1.023 99 I CA -2.656 58.708 61.300 0.106 0.000 1.350 99 I CB 0.592 38.658 38.000 0.110 0.000 1.409 99 I HN -0.253 nan 8.210 nan 0.000 0.507 100 P HA 0.146 nan 4.420 nan 0.000 0.276 100 P C -0.448 176.857 177.300 0.009 0.000 1.235 100 P CA -0.352 62.720 63.100 -0.047 0.000 0.772 100 P CB 0.584 32.262 31.700 -0.036 0.000 0.871 101 E N 1.373 121.559 120.200 -0.023 0.000 2.437 101 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 101 E C 1.193 177.812 176.600 0.032 0.000 1.030 101 E CA 0.487 56.925 56.400 0.063 0.000 0.934 101 E CB -0.227 29.509 29.700 0.059 0.000 0.943 101 E HN 0.787 nan 8.360 nan 0.000 0.444 102 G N 0.921 109.746 108.800 0.042 0.000 2.176 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 102 G C 0.082 174.996 174.900 0.023 0.000 0.979 102 G CA 0.077 45.192 45.100 0.025 0.000 0.641 102 G HN 0.365 nan 8.290 nan 0.000 0.530 103 V N 1.447 121.380 119.914 0.032 0.000 2.472 103 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 103 V C -1.841 174.271 176.094 0.031 0.000 1.037 103 V CA -1.788 60.529 62.300 0.028 0.000 0.908 103 V CB 1.837 33.677 31.823 0.029 0.000 0.985 103 V HN 0.069 nan 8.190 nan 0.000 0.454 104 P HA 0.332 nan 4.420 nan 0.000 0.276 104 P C -0.824 176.495 177.300 0.032 0.000 1.235 104 P CA 0.177 63.293 63.100 0.026 0.000 0.772 104 P CB 0.895 32.607 31.700 0.020 0.000 0.871 105 V N 3.071 123.009 119.914 0.039 0.000 3.141 105 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 105 V C 0.117 176.247 176.094 0.060 0.000 1.157 105 V CA -0.452 61.878 62.300 0.050 0.000 1.041 105 V CB 2.245 34.101 31.823 0.056 0.000 1.071 105 V HN 0.861 nan 8.190 nan 0.000 0.441 106 C N -0.007 119.338 119.300 0.076 0.000 3.332 106 C HA 0.773 5.233 4.460 -0.000 0.000 0.329 106 C C -0.010 175.051 174.990 0.117 0.000 1.434 106 C CA -0.974 58.095 59.018 0.085 0.000 1.314 106 C CB 0.997 28.774 27.740 0.063 0.000 1.664 106 C HN 1.130 nan 8.230 nan 0.000 0.457 107 N N -0.078 118.679 118.700 0.095 0.000 2.650 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.272 107 N C -0.605 174.995 175.510 0.151 0.000 1.058 107 N CA 0.799 53.888 53.050 0.064 0.000 0.765 107 N CB -0.811 37.700 38.487 0.040 0.000 0.902 107 N HN 0.861 nan 8.380 nan 0.000 0.551 108 V N 1.645 121.650 119.914 0.152 0.000 2.465 108 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 108 V C 0.971 177.122 176.094 0.095 0.000 1.045 108 V CA -0.650 61.768 62.300 0.196 0.000 0.938 108 V CB 1.455 33.445 31.823 0.279 0.000 0.986 108 V HN 0.314 nan 8.190 nan 0.000 0.467 109 E N 2.092 122.351 120.200 0.099 0.000 2.383 109 E HA 0.115 4.465 4.350 -0.000 0.000 0.264 109 E C 0.780 177.389 176.600 0.016 0.000 1.050 109 E CA -0.022 56.376 56.400 -0.003 0.000 0.896 109 E CB 1.085 30.818 29.700 0.055 0.000 0.982 109 E HN 0.669 nan 8.360 nan 0.000 0.424 110 S N 1.621 117.248 115.700 -0.121 0.000 2.406 110 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 110 S C 0.609 175.253 174.600 0.074 0.000 1.030 110 S CA 0.729 58.952 58.200 0.040 0.000 0.958 110 S CB 0.257 63.382 63.200 -0.125 0.000 0.811 110 S HN 0.534 nan 8.310 nan 0.000 0.489 111 S N 1.747 117.455 115.700 0.013 0.000 2.547 111 S HA 0.585 5.055 4.470 -0.000 0.000 0.281 111 S C -3.234 171.374 174.600 0.013 0.000 1.118 111 S CA -1.570 56.643 58.200 0.021 0.000 0.947 111 S CB 1.888 65.095 63.200 0.012 0.000 1.053 111 S HN 0.148 nan 8.310 nan 0.000 0.482 112 P HA 0.090 nan 4.420 nan 0.000 0.259 112 P C 1.133 178.440 177.300 0.012 0.000 1.155 112 P CA 1.978 65.089 63.100 0.018 0.000 0.759 112 P CB -0.231 31.476 31.700 0.012 0.000 0.753 113 G N 3.780 112.592 108.800 0.021 0.000 2.199 113 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 113 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 113 G C 0.566 175.466 174.900 -0.001 0.000 0.982 113 G CA 0.480 45.588 45.100 0.014 0.000 0.632 113 G HN 0.585 nan 8.290 nan 0.000 0.529 114 D N -0.003 120.387 120.400 -0.016 0.000 2.371 114 D HA 0.361 5.001 4.640 -0.000 0.000 0.221 114 D C 1.922 178.179 176.300 -0.071 0.000 0.986 114 D CA 1.165 55.135 54.000 -0.049 0.000 0.899 114 D CB -0.575 40.179 40.800 -0.076 0.000 0.902 114 D HN 1.676 nan 8.370 nan 0.000 0.530 115 G N -0.996 107.778 108.800 -0.044 0.000 2.143 115 G HA2 0.100 4.060 3.960 -0.000 0.000 0.249 115 G HA3 0.100 4.060 3.960 -0.000 0.000 0.249 115 G C 0.688 175.388 174.900 -0.335 0.000 0.981 115 G CA 0.064 45.095 45.100 -0.115 0.000 0.665 115 G HN 1.383 nan 8.290 nan 0.000 0.528 116 G N -1.328 107.329 108.800 -0.240 0.000 3.338 116 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 116 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 116 G C 0.157 174.881 174.900 -0.294 0.000 1.053 116 G CA 0.534 45.456 45.100 -0.296 0.000 0.852 116 G HN 0.749 nan 8.290 nan 0.000 0.545 117 K N 1.089 121.263 120.400 -0.377 0.000 2.485 117 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 117 K C 0.967 177.329 176.600 -0.397 0.000 1.344 117 K CA 0.510 56.484 56.287 -0.522 0.000 0.948 117 K CB 0.331 32.271 32.500 -0.934 0.000 1.454 117 K HN 0.471 nan 8.250 nan 0.000 0.502 118 F N 1.796 121.739 119.950 -0.013 0.000 2.371 118 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 118 F C 0.741 176.539 175.800 -0.002 0.000 1.107 118 F CA -0.760 57.236 58.000 -0.005 0.000 1.137 118 F CB 0.647 39.648 39.000 0.002 0.000 1.214 118 F HN 0.116 nan 8.300 nan 0.000 0.536 119 A N 2.361 125.307 122.820 0.210 0.000 1.900 119 A HA -0.209 4.111 4.320 -0.000 0.000 0.251 119 A C 0.637 178.261 177.584 0.066 0.000 1.334 119 A CA 0.690 52.793 52.037 0.109 0.000 0.728 119 A CB -1.067 17.994 19.000 0.102 0.000 1.197 119 A HN 0.916 nan 8.150 nan 0.000 0.278 120 R N 0.075 120.598 120.500 0.037 0.000 2.551 120 R HA 0.422 4.762 4.340 -0.000 0.000 0.316 120 R C 0.782 177.078 176.300 -0.007 0.000 0.934 120 R CA 0.339 56.441 56.100 0.004 0.000 1.117 120 R CB 0.255 30.540 30.300 -0.026 0.000 1.626 120 R HN 1.294 nan 8.270 nan 0.000 0.513 121 A N 1.592 124.414 122.820 0.004 0.000 2.313 121 A HA 0.389 4.709 4.320 -0.000 0.000 0.261 121 A C 0.295 177.877 177.584 -0.004 0.000 1.090 121 A CA -0.173 51.862 52.037 -0.005 0.000 0.807 121 A CB 0.433 19.436 19.000 0.006 0.000 1.055 121 A HN 0.157 nan 8.150 nan 0.000 0.492 122 S N 0.174 115.868 115.700 -0.010 0.000 2.885 122 S HA 0.319 4.789 4.470 -0.000 0.000 0.334 122 S C 1.486 176.085 174.600 -0.002 0.000 1.224 122 S CA 1.209 59.404 58.200 -0.009 0.000 1.080 122 S CB -0.403 62.790 63.200 -0.011 0.000 0.801 122 S HN 2.200 nan 8.310 nan 0.000 0.510 123 G N 1.675 110.475 108.800 -0.000 0.000 2.196 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.268 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.268 123 G C 0.368 175.273 174.900 0.008 0.000 0.975 123 G CA 0.424 45.526 45.100 0.003 0.000 0.648 123 G HN 1.319 nan 8.290 nan 0.000 0.538 124 V N -1.534 118.387 119.914 0.012 0.000 3.295 124 V HA 0.887 5.007 4.120 -0.000 0.000 0.308 124 V C -0.037 176.070 176.094 0.023 0.000 1.068 124 V CA -0.153 62.158 62.300 0.017 0.000 1.062 124 V CB 1.647 33.483 31.823 0.022 0.000 1.162 124 V HN 1.564 nan 8.190 nan 0.000 0.456 125 N N -0.672 118.043 118.700 0.025 0.000 3.043 125 N HA 0.693 5.433 4.740 -0.000 0.000 0.243 125 N C -0.992 174.535 175.510 0.029 0.000 1.347 125 N CA -0.172 52.897 53.050 0.031 0.000 0.896 125 N CB 1.369 39.871 38.487 0.025 0.000 1.501 125 N HN 1.183 nan 8.380 nan 0.000 0.504 126 A N 0.044 122.886 122.820 0.036 0.000 2.269 126 A HA 0.767 5.087 4.320 -0.000 0.000 0.327 126 A C -0.862 176.735 177.584 0.022 0.000 1.112 126 A CA -0.362 51.690 52.037 0.025 0.000 0.865 126 A CB 1.309 20.332 19.000 0.039 0.000 1.227 126 A HN 0.693 nan 8.150 nan 0.000 0.498 127 Q N 0.253 120.061 119.800 0.012 0.000 2.320 127 Q HA 0.502 4.841 4.340 -0.000 0.000 0.268 127 Q C -1.724 174.287 176.000 0.018 0.000 1.023 127 Q CA -0.423 55.389 55.803 0.016 0.000 0.744 127 Q CB 1.255 29.998 28.738 0.009 0.000 1.246 127 Q HN 0.646 nan 8.270 nan 0.000 0.462 128 L N 5.697 126.939 121.223 0.032 0.000 2.369 128 L HA 0.259 4.599 4.340 -0.000 0.000 0.279 128 L C -0.527 176.375 176.870 0.053 0.000 1.108 128 L CA 0.690 55.556 54.840 0.043 0.000 0.852 128 L CB 0.087 42.190 42.059 0.072 0.000 1.169 128 L HN 0.955 nan 8.230 nan 0.000 0.452 129 L N 2.495 123.742 121.223 0.041 0.000 2.416 129 L HA 0.259 4.599 4.340 -0.000 0.000 0.188 129 L C 0.613 177.526 176.870 0.071 0.000 1.145 129 L CA 0.170 55.035 54.840 0.043 0.000 0.826 129 L CB -0.385 41.685 42.059 0.019 0.000 1.064 129 L HN 0.488 nan 8.230 nan 0.000 0.490 130 T N -1.185 113.402 114.554 0.056 0.000 2.895 130 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 130 T C -0.919 173.829 174.700 0.081 0.000 1.014 130 T CA -0.356 61.789 62.100 0.075 0.000 1.037 130 T CB 2.009 70.897 68.868 0.034 0.000 1.006 130 T HN 0.052 nan 8.240 nan 0.000 0.468 131 H N 0.330 119.401 119.070 0.002 0.000 2.810 131 H HA 0.786 5.342 4.556 -0.000 0.000 0.316 131 H C -0.266 175.064 175.328 0.003 0.000 1.426 131 H CA -0.206 55.845 56.048 0.004 0.000 1.413 131 H CB 1.430 31.194 29.762 0.003 0.000 1.874 131 H HN 0.655 nan 8.280 nan 0.000 0.737 132 D N -1.563 118.900 120.400 0.106 0.000 3.056 132 D HA 0.006 4.646 4.640 -0.000 0.000 0.303 132 D C -0.077 176.249 176.300 0.043 0.000 1.195 132 D CA -0.455 53.580 54.000 0.057 0.000 0.721 132 D CB 0.617 41.428 40.800 0.017 0.000 1.276 132 D HN 0.579 nan 8.370 nan 0.000 0.452 133 R N -0.025 120.493 120.500 0.030 0.000 2.254 133 R HA 0.235 4.575 4.340 -0.000 0.000 0.195 133 R C 1.274 177.579 176.300 0.008 0.000 0.957 133 R CA 0.426 56.541 56.100 0.024 0.000 1.024 133 R CB 0.344 30.657 30.300 0.022 0.000 0.952 133 R HN 0.276 nan 8.270 nan 0.000 0.484 134 N N -0.355 118.346 118.700 0.002 0.000 2.516 134 N HA 0.031 4.771 4.740 -0.000 0.000 0.197 134 N C -0.199 175.302 175.510 -0.015 0.000 1.064 134 N CA 0.364 53.412 53.050 -0.004 0.000 0.866 134 N CB 1.149 39.636 38.487 -0.000 0.000 1.255 134 N HN -0.091 nan 8.380 nan 0.000 0.447 135 V N 0.868 120.769 119.914 -0.022 0.000 2.638 135 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 135 V C -1.488 174.566 176.094 -0.068 0.000 1.052 135 V CA -0.766 61.513 62.300 -0.035 0.000 0.885 135 V CB 1.588 33.398 31.823 -0.022 0.000 0.999 135 V HN 0.177 nan 8.190 nan 0.000 0.424 136 A N 6.291 129.056 122.820 -0.092 0.000 2.267 136 A HA 0.731 5.051 4.320 -0.000 0.000 0.315 136 A C -0.700 176.832 177.584 -0.087 0.000 1.297 136 A CA -0.448 51.498 52.037 -0.152 0.000 0.865 136 A CB 1.056 19.938 19.000 -0.197 0.000 1.165 136 A HN 0.952 nan 8.150 nan 0.000 0.513 137 V N 3.978 123.853 119.914 -0.065 0.000 2.408 137 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 137 V C 0.020 176.094 176.094 -0.034 0.000 1.047 137 V CA -0.139 62.137 62.300 -0.040 0.000 0.937 137 V CB 0.925 32.734 31.823 -0.023 0.000 0.999 137 V HN 0.591 nan 8.190 nan 0.000 0.472 138 V N 5.114 125.003 119.914 -0.041 0.000 2.555 138 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 138 V C 0.024 176.086 176.094 -0.054 0.000 1.038 138 V CA -1.049 61.230 62.300 -0.036 0.000 0.887 138 V CB 2.014 33.820 31.823 -0.028 0.000 0.991 138 V HN 0.830 nan 8.190 nan 0.000 0.434 139 K N 4.833 125.210 120.400 -0.038 0.000 2.292 139 K HA 0.553 4.873 4.320 -0.000 0.000 0.270 139 K C -0.718 175.852 176.600 -0.051 0.000 1.062 139 K CA -0.489 55.771 56.287 -0.046 0.000 0.916 139 K CB 0.543 33.028 32.500 -0.025 0.000 1.166 139 K HN 0.595 nan 8.250 nan 0.000 0.458 140 L N 5.874 127.044 121.223 -0.088 0.000 2.466 140 L HA 0.213 4.553 4.340 -0.000 0.000 0.257 140 L C -1.038 175.805 176.870 -0.045 0.000 1.189 140 L CA -1.805 52.984 54.840 -0.085 0.000 0.813 140 L CB 0.349 42.302 42.059 -0.176 0.000 1.118 140 L HN 0.573 nan 8.230 nan 0.000 0.471 141 P HA -0.198 nan 4.420 nan 0.000 0.218 141 P C 1.267 178.562 177.300 -0.009 0.000 1.146 141 P CA 1.531 64.628 63.100 -0.004 0.000 0.813 141 P CB 0.035 31.743 31.700 0.013 0.000 0.778 142 S N -1.669 114.019 115.700 -0.020 0.000 2.522 142 S HA 0.181 4.651 4.470 -0.000 0.000 0.227 142 S C 1.728 176.316 174.600 -0.020 0.000 0.986 142 S CA 0.832 59.022 58.200 -0.016 0.000 0.929 142 S CB -1.165 62.022 63.200 -0.022 0.000 0.769 142 S HN 0.335 nan 8.310 nan 0.000 0.529 143 G N 0.817 109.600 108.800 -0.028 0.000 2.176 143 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 143 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 143 G C -0.183 174.695 174.900 -0.036 0.000 0.986 143 G CA 0.134 45.218 45.100 -0.026 0.000 0.643 143 G HN 0.778 nan 8.290 nan 0.000 0.522 144 E N 0.708 120.876 120.200 -0.053 0.000 2.366 144 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 144 E C 0.533 177.088 176.600 -0.075 0.000 1.051 144 E CA -0.694 55.668 56.400 -0.064 0.000 0.884 144 E CB 0.217 29.867 29.700 -0.083 0.000 1.006 144 E HN 0.117 nan 8.360 nan 0.000 0.417 145 M N 3.976 123.538 119.600 -0.063 0.000 2.094 145 M HA 0.223 4.703 4.480 -0.000 0.000 0.348 145 M C -0.492 175.762 176.300 -0.077 0.000 1.267 145 M CA -0.481 54.784 55.300 -0.059 0.000 1.125 145 M CB 0.221 32.798 32.600 -0.038 0.000 1.527 145 M HN 0.277 nan 8.290 nan 0.000 0.447 146 K N 3.591 123.930 120.400 -0.103 0.000 2.240 146 K HA 0.399 4.719 4.320 -0.000 0.000 0.271 146 K C -0.589 175.965 176.600 -0.076 0.000 1.018 146 K CA -0.262 55.953 56.287 -0.120 0.000 0.874 146 K CB 0.974 33.337 32.500 -0.228 0.000 1.098 146 K HN 0.474 nan 8.250 nan 0.000 0.458 147 R N 4.287 124.756 120.500 -0.052 0.000 2.298 147 R HA 0.403 4.743 4.340 -0.000 0.000 0.310 147 R C -0.462 175.828 176.300 -0.017 0.000 1.068 147 R CA -0.335 55.746 56.100 -0.032 0.000 0.957 147 R CB 0.441 30.727 30.300 -0.022 0.000 1.003 147 R HN 0.454 nan 8.270 nan 0.000 0.454 148 L N 1.089 122.303 121.223 -0.015 0.000 2.371 148 L HA 0.301 4.641 4.340 -0.000 0.000 0.262 148 L C -0.221 176.644 176.870 -0.008 0.000 1.006 148 L CA -1.136 53.709 54.840 0.008 0.000 0.818 148 L CB 2.163 44.242 42.059 0.034 0.000 1.354 148 L HN 0.534 nan 8.230 nan 0.000 0.415 149 D N 3.603 124.007 120.400 0.006 0.000 2.450 149 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 149 D C -1.599 174.689 176.300 -0.020 0.000 1.162 149 D CA -1.172 52.825 54.000 -0.005 0.000 0.879 149 D CB 1.636 42.441 40.800 0.008 0.000 1.163 149 D HN 0.272 nan 8.370 nan 0.000 0.472 150 P HA -0.159 nan 4.420 nan 0.000 0.229 150 P C 0.904 178.186 177.300 -0.031 0.000 1.150 150 P CA 0.711 63.768 63.100 -0.071 0.000 0.765 150 P CB 0.512 32.162 31.700 -0.083 0.000 0.783 151 Q N -0.582 119.211 119.800 -0.012 0.000 2.389 151 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 151 Q C 0.402 176.405 176.000 0.005 0.000 0.944 151 Q CA 0.155 55.958 55.803 -0.001 0.000 0.908 151 Q CB -1.072 27.667 28.738 0.002 0.000 1.002 151 Q HN 0.166 nan 8.270 nan 0.000 0.493 152 C N 2.540 121.848 119.300 0.013 0.000 2.638 152 C HA 0.148 4.608 4.460 -0.000 0.000 0.410 152 C C 0.616 175.623 174.990 0.029 0.000 1.404 152 C CA -0.412 58.626 59.018 0.033 0.000 1.651 152 C CB -0.810 26.963 27.740 0.056 0.000 2.495 152 C HN 0.362 nan 8.230 nan 0.000 0.606 153 R N 2.227 122.745 120.500 0.031 0.000 2.637 153 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 153 R C 0.034 176.339 176.300 0.009 0.000 1.089 153 R CA -0.111 55.974 56.100 -0.025 0.000 1.177 153 R CB 0.568 30.807 30.300 -0.102 0.000 1.091 153 R HN 0.846 nan 8.270 nan 0.000 0.540 154 A N 0.384 123.157 122.820 -0.077 0.000 2.599 154 A HA 0.509 4.829 4.320 -0.000 0.000 0.290 154 A C -1.198 176.356 177.584 -0.049 0.000 1.101 154 A CA -0.686 51.368 52.037 0.028 0.000 0.674 154 A CB 2.054 21.095 19.000 0.069 0.000 1.277 154 A HN 0.519 nan 8.150 nan 0.000 0.419 155 T N 1.546 116.136 114.554 0.060 0.000 2.792 155 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 155 T C 0.044 174.771 174.700 0.046 0.000 0.990 155 T CA -0.095 62.033 62.100 0.047 0.000 0.960 155 T CB 0.433 69.374 68.868 0.123 0.000 0.939 155 T HN 0.453 nan 8.240 nan 0.000 0.439 156 I N 3.188 123.774 120.570 0.027 0.000 2.648 156 I HA 0.433 4.603 4.170 -0.000 0.000 0.284 156 I C 1.217 177.351 176.117 0.029 0.000 1.153 156 I CA 0.705 62.021 61.300 0.027 0.000 1.426 156 I CB -0.054 37.957 38.000 0.018 0.000 1.381 156 I HN 0.936 nan 8.210 nan 0.000 0.571 157 G N 4.393 113.210 108.800 0.028 0.000 2.541 157 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 157 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 157 G C -0.825 174.091 174.900 0.028 0.000 1.286 157 G CA -0.533 44.582 45.100 0.024 0.000 0.894 157 G HN 0.870 nan 8.290 nan 0.000 0.575 158 V N -1.695 118.232 119.914 0.022 0.000 2.716 158 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 158 V C 1.116 177.221 176.094 0.019 0.000 1.053 158 V CA -0.790 61.522 62.300 0.021 0.000 0.984 158 V CB 1.485 33.317 31.823 0.015 0.000 1.021 158 V HN 1.423 nan 8.190 nan 0.000 0.467 159 V N 3.320 123.245 119.914 0.019 0.000 2.763 159 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 159 V C 1.483 177.580 176.094 0.006 0.000 1.059 159 V CA 0.922 63.229 62.300 0.012 0.000 1.138 159 V CB 0.411 32.239 31.823 0.009 0.000 0.940 159 V HN 1.300 nan 8.190 nan 0.000 0.489 160 G N 2.267 111.069 108.800 0.002 0.000 2.684 160 G HA2 0.451 4.411 3.960 -0.000 0.000 0.255 160 G HA3 0.451 4.411 3.960 -0.000 0.000 0.255 160 G C 1.048 175.946 174.900 -0.004 0.000 1.219 160 G CA 0.165 45.264 45.100 -0.000 0.000 0.901 160 G HN 1.906 nan 8.290 nan 0.000 0.548 161 G N -1.744 107.054 108.800 -0.003 0.000 2.159 161 G HA2 0.090 4.050 3.960 -0.000 0.000 0.256 161 G HA3 0.090 4.050 3.960 -0.000 0.000 0.256 161 G C 0.975 175.870 174.900 -0.008 0.000 0.977 161 G CA 0.636 45.734 45.100 -0.004 0.000 0.652 161 G HN 1.802 nan 8.290 nan 0.000 0.531 162 G N -0.886 107.910 108.800 -0.006 0.000 2.707 162 G HA2 0.440 4.400 3.960 -0.000 0.000 0.231 162 G HA3 0.440 4.400 3.960 -0.000 0.000 0.231 162 G C 1.625 176.517 174.900 -0.012 0.000 1.246 162 G CA 1.594 46.690 45.100 -0.007 0.000 0.852 162 G HN 1.996 nan 8.290 nan 0.000 0.584 163 G N 0.425 109.216 108.800 -0.015 0.000 2.155 163 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 163 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 163 G C 1.329 176.207 174.900 -0.036 0.000 0.983 163 G CA 1.070 46.157 45.100 -0.022 0.000 0.676 163 G HN 0.943 nan 8.290 nan 0.000 0.528 164 R N -0.214 120.264 120.500 -0.037 0.000 2.081 164 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 164 R C 2.452 178.698 176.300 -0.091 0.000 1.131 164 R CA 2.155 58.220 56.100 -0.058 0.000 0.960 164 R CB -0.604 29.670 30.300 -0.043 0.000 0.856 164 R HN 0.340 nan 8.270 nan 0.000 0.436 165 T N 1.325 115.841 114.554 -0.064 0.000 2.929 165 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 165 T C 0.810 175.468 174.700 -0.070 0.000 1.085 165 T CA 1.409 63.470 62.100 -0.064 0.000 1.125 165 T CB -0.272 68.585 68.868 -0.018 0.000 0.874 165 T HN 0.372 nan 8.240 nan 0.000 0.494 166 D N 0.979 121.344 120.400 -0.059 0.000 2.221 166 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 166 D C 1.059 177.321 176.300 -0.063 0.000 0.982 166 D CA 1.016 54.987 54.000 -0.048 0.000 0.857 166 D CB 0.011 40.789 40.800 -0.037 0.000 0.934 166 D HN 0.371 nan 8.370 nan 0.000 0.475 167 K N 1.934 122.273 120.400 -0.102 0.000 2.234 167 K HA 0.210 4.529 4.320 -0.000 0.000 0.277 167 K C -2.384 174.112 176.600 -0.173 0.000 1.038 167 K CA -1.665 54.553 56.287 -0.115 0.000 0.888 167 K CB 1.423 33.851 32.500 -0.119 0.000 1.091 167 K HN -0.125 nan 8.250 nan 0.000 0.467 168 P HA -0.037 nan 4.420 nan 0.000 0.269 168 P C 0.135 177.381 177.300 -0.090 0.000 1.215 168 P CA 0.001 63.064 63.100 -0.062 0.000 0.780 168 P CB 0.440 32.151 31.700 0.019 0.000 0.898 169 F N 0.784 120.743 119.950 0.014 0.000 2.293 169 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 169 F C 2.216 178.030 175.800 0.022 0.000 1.086 169 F CA 1.070 59.077 58.000 0.011 0.000 1.375 169 F CB -0.323 38.677 39.000 0.000 0.000 1.045 169 F HN 0.077 nan 8.300 nan 0.000 0.516 170 V N -1.761 118.269 119.914 0.193 0.000 0.481 170 V HA -0.421 3.699 4.120 -0.000 0.000 0.092 170 V C 0.238 176.408 176.094 0.128 0.000 2.400 170 V CA 2.227 64.602 62.300 0.124 0.000 3.646 170 V CB -1.589 30.284 31.823 0.084 0.000 0.927 170 V HN 0.479 nan 8.190 nan 0.000 0.973 171 K N -0.332 120.158 120.400 0.149 0.000 2.477 171 K HA 0.914 5.234 4.320 -0.000 0.000 0.255 171 K C 0.700 177.374 176.600 0.123 0.000 0.952 171 K CA -0.194 56.166 56.287 0.121 0.000 0.826 171 K CB 2.504 35.061 32.500 0.096 0.000 1.331 171 K HN 0.394 nan 8.250 nan 0.000 0.437 172 A N 2.242 125.138 122.820 0.127 0.000 1.884 172 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 172 A C 2.118 179.758 177.584 0.093 0.000 1.197 172 A CA 2.526 54.675 52.037 0.187 0.000 0.637 172 A CB -1.771 17.374 19.000 0.242 0.000 0.827 172 A HN 1.020 nan 8.150 nan 0.000 0.450 173 G N -0.065 108.772 108.800 0.061 0.000 2.547 173 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.221 173 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.221 173 G C 1.383 176.285 174.900 0.003 0.000 1.140 173 G CA 1.488 46.574 45.100 -0.023 0.000 0.760 173 G HN 0.580 nan 8.290 nan 0.000 0.583 174 N N 0.336 119.107 118.700 0.118 0.000 2.188 174 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 174 N C 2.115 177.655 175.510 0.050 0.000 1.018 174 N CA 0.737 53.920 53.050 0.222 0.000 0.858 174 N CB -0.251 38.427 38.487 0.319 0.000 0.989 174 N HN 0.138 nan 8.380 nan 0.000 0.426 175 K N 0.726 120.944 120.400 -0.303 0.000 2.026 175 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 175 K C 1.901 177.954 176.600 -0.911 0.000 1.048 175 K CA 1.072 56.809 56.287 -0.918 0.000 0.929 175 K CB -0.691 31.128 32.500 -1.136 0.000 0.713 175 K HN 0.376 nan 8.250 nan 0.000 0.439 176 H N 0.401 118.915 119.070 -0.926 0.000 2.267 176 H HA -0.193 4.363 4.556 -0.000 0.000 0.291 176 H C 2.048 177.126 175.328 -0.418 0.000 1.094 176 H CA 2.501 58.137 56.048 -0.687 0.000 1.227 176 H CB -0.096 29.400 29.762 -0.443 0.000 1.351 176 H HN 0.334 nan 8.280 nan 0.000 0.483 177 H N 0.077 119.138 119.070 -0.014 0.000 2.387 177 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 177 H C 2.377 177.657 175.328 -0.079 0.000 1.099 177 H CA 1.507 57.560 56.048 0.009 0.000 1.315 177 H CB -0.205 29.608 29.762 0.085 0.000 1.380 177 H HN 0.452 nan 8.280 nan 0.000 0.513 178 K N 0.189 120.581 120.400 -0.013 0.000 2.001 178 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 178 K C 2.151 178.683 176.600 -0.114 0.000 1.048 178 K CA 0.955 57.234 56.287 -0.013 0.000 0.932 178 K CB 0.047 32.564 32.500 0.030 0.000 0.715 178 K HN -0.024 nan 8.250 nan 0.000 0.437 179 M N 1.730 121.149 119.600 -0.302 0.000 2.144 179 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 179 M C 1.874 178.074 176.300 -0.167 0.000 1.067 179 M CA 1.614 56.745 55.300 -0.281 0.000 1.095 179 M CB -0.224 32.096 32.600 -0.466 0.000 1.365 179 M HN 0.039 nan 8.290 nan 0.000 0.406 180 K N -0.717 119.558 120.400 -0.208 0.000 2.442 180 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 180 K C 1.017 177.595 176.600 -0.037 0.000 1.044 180 K CA 1.176 57.383 56.287 -0.134 0.000 0.948 180 K CB -0.018 32.387 32.500 -0.158 0.000 0.762 180 K HN 0.345 nan 8.250 nan 0.000 0.472 181 A N 0.766 123.589 122.820 0.004 0.000 2.423 181 A HA 0.185 4.505 4.320 -0.000 0.000 0.246 181 A C -0.131 177.536 177.584 0.139 0.000 1.278 181 A CA -0.341 51.747 52.037 0.085 0.000 0.903 181 A CB 0.182 19.256 19.000 0.124 0.000 0.997 181 A HN 0.019 nan 8.150 nan 0.000 0.510 182 R N -1.375 119.168 120.500 0.071 0.000 2.888 182 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 182 R C 0.124 176.467 176.300 0.071 0.000 1.020 182 R CA -0.337 55.824 56.100 0.101 0.000 0.963 182 R CB 1.144 31.478 30.300 0.056 0.000 1.197 182 R HN 0.130 nan 8.270 nan 0.000 0.481 183 G N 0.987 109.845 108.800 0.097 0.000 3.101 183 G HA2 0.275 4.235 3.960 -0.000 0.000 0.272 183 G HA3 0.275 4.235 3.960 -0.000 0.000 0.272 183 G C -0.595 174.364 174.900 0.099 0.000 0.801 183 G CA 0.328 45.480 45.100 0.087 0.000 1.978 183 G HN 0.310 nan 8.290 nan 0.000 0.591 184 T N 0.015 114.613 114.554 0.074 0.000 2.923 184 T HA 0.395 4.745 4.350 -0.000 0.000 0.311 184 T C -0.718 174.022 174.700 0.066 0.000 1.183 184 T CA -0.822 61.339 62.100 0.102 0.000 1.020 184 T CB 2.360 71.287 68.868 0.097 0.000 1.165 184 T HN 0.356 nan 8.240 nan 0.000 0.482 185 K N 1.465 121.918 120.400 0.088 0.000 2.211 185 K HA 0.589 4.909 4.320 -0.000 0.000 0.275 185 K C -1.755 174.927 176.600 0.136 0.000 1.024 185 K CA -0.563 55.729 56.287 0.009 0.000 0.887 185 K CB 0.701 33.176 32.500 -0.041 0.000 1.084 185 K HN 0.668 nan 8.250 nan 0.000 0.463 186 W N 7.138 128.384 121.300 -0.090 0.000 3.425 186 W HA 0.407 5.067 4.660 -0.000 0.000 0.318 186 W C -2.470 174.004 176.519 -0.075 0.000 1.201 186 W CA -1.237 56.062 57.345 -0.076 0.000 1.212 186 W CB 1.177 30.579 29.460 -0.098 0.000 1.355 186 W HN 0.634 nan 8.180 nan 0.000 0.515 187 P HA 0.407 nan 4.420 nan 0.000 0.302 187 P C -1.191 175.758 177.300 -0.585 0.000 1.307 187 P CA -0.293 62.007 63.100 -1.332 0.000 0.754 187 P CB 1.036 31.830 31.700 -1.511 0.000 1.298 188 N N -0.611 117.778 118.700 -0.518 0.000 2.407 188 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 188 N C -0.754 174.644 175.510 -0.186 0.000 0.995 188 N CA -0.429 52.484 53.050 -0.228 0.000 0.903 188 N CB 2.029 40.449 38.487 -0.113 0.000 1.218 188 N HN 0.088 nan 8.380 nan 0.000 0.487 189 V N 2.631 122.459 119.914 -0.143 0.000 2.465 189 V HA 0.294 4.414 4.120 -0.000 0.000 0.279 189 V C 0.835 176.862 176.094 -0.113 0.000 1.045 189 V CA -0.718 61.510 62.300 -0.119 0.000 0.938 189 V CB 0.827 32.589 31.823 -0.101 0.000 0.986 189 V HN 0.467 nan 8.190 nan 0.000 0.467 190 R N 3.097 123.540 120.500 -0.095 0.000 2.489 190 R HA 0.219 4.559 4.340 -0.000 0.000 0.287 190 R C 1.619 177.831 176.300 -0.148 0.000 1.053 190 R CA 0.556 56.601 56.100 -0.091 0.000 1.036 190 R CB 0.391 30.668 30.300 -0.039 0.000 0.966 190 R HN 0.959 nan 8.270 nan 0.000 0.432 191 G N 1.764 110.393 108.800 -0.285 0.000 2.513 191 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 191 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 191 G C 1.076 175.914 174.900 -0.103 0.000 1.160 191 G CA 0.616 45.371 45.100 -0.574 0.000 0.767 191 G HN 0.439 nan 8.290 nan 0.000 0.571 192 V N 1.109 121.056 119.914 0.056 0.000 3.383 192 V HA 0.157 4.277 4.120 -0.000 0.000 0.272 192 V C 2.572 178.689 176.094 0.039 0.000 1.181 192 V CA 1.323 63.676 62.300 0.090 0.000 1.171 192 V CB -0.156 31.709 31.823 0.070 0.000 0.800 192 V HN 0.511 nan 8.190 nan 0.000 0.515 193 A N -1.301 121.521 122.820 0.003 0.000 2.303 193 A HA 0.415 4.735 4.320 -0.000 0.000 0.217 193 A C 1.094 178.678 177.584 -0.001 0.000 1.205 193 A CA 0.012 52.047 52.037 -0.003 0.000 0.875 193 A CB 0.045 19.032 19.000 -0.023 0.000 0.910 193 A HN 0.451 nan 8.150 nan 0.000 0.501 194 M N -0.203 119.400 119.600 0.004 0.000 2.336 194 M HA 0.293 4.773 4.480 -0.000 0.000 0.256 194 M C -0.322 176.003 176.300 0.041 0.000 1.176 194 M CA -0.691 54.620 55.300 0.018 0.000 0.948 194 M CB 0.160 32.772 32.600 0.021 0.000 1.393 194 M HN 0.064 nan 8.290 nan 0.000 0.528 195 N N -0.055 118.670 118.700 0.042 0.000 2.493 195 N HA 0.310 5.050 4.740 -0.000 0.000 0.275 195 N C 0.518 176.061 175.510 0.054 0.000 1.186 195 N CA 0.012 53.086 53.050 0.040 0.000 0.978 195 N CB 1.399 39.903 38.487 0.027 0.000 1.184 195 N HN 0.739 nan 8.380 nan 0.000 0.487 196 A N 1.171 124.016 122.820 0.042 0.000 1.873 196 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 196 A C 2.099 179.702 177.584 0.030 0.000 1.193 196 A CA 1.898 53.959 52.037 0.039 0.000 0.629 196 A CB -0.978 18.036 19.000 0.024 0.000 0.826 196 A HN 0.500 nan 8.150 nan 0.000 0.447 197 V N 0.421 120.349 119.914 0.022 0.000 2.546 197 V HA -0.243 3.877 4.120 -0.000 0.000 0.254 197 V C 1.348 177.452 176.094 0.018 0.000 1.076 197 V CA 2.794 65.102 62.300 0.014 0.000 1.087 197 V CB -0.592 31.238 31.823 0.012 0.000 0.674 197 V HN 0.599 nan 8.190 nan 0.000 0.470 198 D N -1.995 118.429 120.400 0.040 0.000 2.367 198 D HA 0.177 4.817 4.640 -0.000 0.000 0.207 198 D C 0.259 176.625 176.300 0.111 0.000 1.034 198 D CA 0.378 54.413 54.000 0.058 0.000 0.861 198 D CB 0.358 41.194 40.800 0.060 0.000 0.943 198 D HN 0.714 nan 8.370 nan 0.000 0.515 199 H N -1.059 117.996 119.070 -0.024 0.000 3.151 199 H HA 0.108 4.664 4.556 -0.000 0.000 0.333 199 H C -2.130 173.177 175.328 -0.035 0.000 1.093 199 H CA -0.839 55.179 56.048 -0.050 0.000 1.342 199 H CB 1.926 31.660 29.762 -0.045 0.000 1.983 199 H HN -0.325 nan 8.280 nan 0.000 0.503 200 P HA -0.201 nan 4.420 nan 0.000 0.218 200 P C 0.921 178.296 177.300 0.125 0.000 1.146 200 P CA 1.524 64.482 63.100 -0.236 0.000 0.820 200 P CB 0.073 31.543 31.700 -0.383 0.000 0.778 201 F N -0.501 119.537 119.950 0.146 0.000 2.765 201 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 201 F C 1.911 177.768 175.800 0.095 0.000 1.111 201 F CA -0.694 57.405 58.000 0.166 0.000 1.359 201 F CB 0.124 39.272 39.000 0.247 0.000 1.097 201 F HN -0.077 nan 8.300 nan 0.000 0.577 202 G N 0.380 109.356 108.800 0.294 0.000 2.651 202 G HA2 0.427 4.387 3.960 -0.000 0.000 0.260 202 G HA3 0.427 4.387 3.960 -0.000 0.000 0.260 202 G C 0.238 175.182 174.900 0.073 0.000 1.216 202 G CA 0.398 45.589 45.100 0.153 0.000 0.913 202 G HN 0.456 nan 8.290 nan 0.000 0.535 203 G N -1.918 106.912 108.800 0.049 0.000 2.756 203 G HA2 0.570 4.529 3.960 -0.000 0.000 0.678 203 G HA3 0.570 4.529 3.960 -0.000 0.000 0.678 203 G C 0.419 175.333 174.900 0.023 0.000 1.349 203 G CA 0.334 45.452 45.100 0.030 0.000 0.847 203 G HN 2.924 nan 8.290 nan 0.000 0.548 204 G N -2.107 106.717 108.800 0.040 0.000 2.587 204 G HA2 0.497 4.456 3.960 -0.000 0.000 0.686 204 G HA3 0.497 4.456 3.960 -0.000 0.000 0.686 204 G C 1.125 176.074 174.900 0.083 0.000 1.236 204 G CA 0.765 45.916 45.100 0.085 0.000 0.820 204 G HN 2.354 nan 8.290 nan 0.000 0.645 205 G N -0.290 108.564 108.800 0.090 0.000 2.623 205 G HA2 0.415 4.375 3.960 -0.000 0.000 0.214 205 G HA3 0.415 4.375 3.960 -0.000 0.000 0.214 205 G C 0.807 175.737 174.900 0.051 0.000 1.138 205 G CA 1.469 46.602 45.100 0.054 0.000 0.794 205 G HN 1.134 nan 8.290 nan 0.000 0.535 206 R N -0.981 119.570 120.500 0.085 0.000 2.905 206 R HA 0.565 4.905 4.340 -0.000 0.000 0.260 206 R C -1.251 175.145 176.300 0.160 0.000 1.086 206 R CA -0.882 55.261 56.100 0.071 0.000 0.978 206 R CB 0.907 31.205 30.300 -0.004 0.000 1.215 206 R HN -0.025 nan 8.270 nan 0.000 0.480 207 Q N 0.953 120.824 119.800 0.118 0.000 2.331 207 Q HA 0.283 4.623 4.340 -0.000 0.000 0.257 207 Q C -1.286 174.834 176.000 0.199 0.000 0.957 207 Q CA -0.326 55.556 55.803 0.132 0.000 0.923 207 Q CB 1.058 29.833 28.738 0.061 0.000 1.212 207 Q HN 0.787 nan 8.270 nan 0.000 0.443 208 H N 0.005 119.049 119.070 -0.043 0.000 3.114 208 H HA 0.365 4.921 4.556 -0.000 0.000 0.325 208 H C -3.049 172.187 175.328 -0.153 0.000 1.206 208 H CA -1.955 54.037 56.048 -0.095 0.000 1.316 208 H CB 0.692 30.406 29.762 -0.081 0.000 1.981 208 H HN 0.308 nan 8.280 nan 0.000 0.527 209 P HA 0.053 nan 4.420 nan 0.000 0.269 209 P C 0.701 177.680 177.300 -0.534 0.000 1.215 209 P CA 0.422 63.075 63.100 -0.744 0.000 0.780 209 P CB 1.405 32.282 31.700 -1.372 0.000 0.898 210 G N 2.599 111.190 108.800 -0.349 0.000 2.424 210 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 210 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 210 G C 0.628 175.465 174.900 -0.106 0.000 1.202 210 G CA 0.579 45.552 45.100 -0.211 0.000 0.793 210 G HN 0.476 nan 8.290 nan 0.000 0.534 211 K N 0.140 120.509 120.400 -0.051 0.000 2.502 211 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 211 K C -2.469 174.110 176.600 -0.035 0.000 1.053 211 K CA -1.712 54.571 56.287 -0.007 0.000 1.002 211 K CB 0.647 33.177 32.500 0.050 0.000 1.384 211 K HN -0.018 nan 8.250 nan 0.000 0.537 212 P HA 0.117 nan 4.420 nan 0.000 0.277 212 P C -0.690 176.655 177.300 0.075 0.000 1.240 212 P CA -0.152 62.954 63.100 0.010 0.000 0.798 212 P CB 0.869 32.583 31.700 0.024 0.000 0.979 213 K N 0.089 120.535 120.400 0.077 0.000 2.366 213 K HA 0.070 4.390 4.320 -0.000 0.000 0.198 213 K C 0.621 177.334 176.600 0.189 0.000 1.044 213 K CA 0.531 56.959 56.287 0.235 0.000 0.973 213 K CB -0.008 32.604 32.500 0.187 0.000 0.767 213 K HN 0.353 nan 8.250 nan 0.000 0.475 214 S N 1.492 117.257 115.700 0.107 0.000 2.499 214 S HA 0.209 4.679 4.470 -0.000 0.000 0.275 214 S C -0.338 174.303 174.600 0.068 0.000 1.257 214 S CA -0.530 57.716 58.200 0.077 0.000 1.050 214 S CB 0.566 63.797 63.200 0.051 0.000 0.937 214 S HN 0.099 nan 8.310 nan 0.000 0.490 215 I N 2.839 123.441 120.570 0.053 0.000 2.530 215 I HA 0.416 4.586 4.170 -0.000 0.000 0.297 215 I C 0.303 176.431 176.117 0.018 0.000 1.011 215 I CA -0.249 61.070 61.300 0.033 0.000 1.107 215 I CB 1.892 39.902 38.000 0.016 0.000 1.285 215 I HN 0.589 nan 8.210 nan 0.000 0.436 216 S N 5.787 121.494 115.700 0.012 0.000 2.573 216 S HA 0.140 4.610 4.470 -0.000 0.000 0.277 216 S C 1.392 175.993 174.600 0.001 0.000 1.346 216 S CA -0.050 58.154 58.200 0.007 0.000 1.034 216 S CB 0.592 63.794 63.200 0.004 0.000 0.879 216 S HN 0.699 nan 8.310 nan 0.000 0.528 217 R N 2.094 122.595 120.500 0.002 0.000 2.152 217 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 217 R C 0.977 177.274 176.300 -0.005 0.000 1.117 217 R CA 1.141 57.241 56.100 -0.001 0.000 0.981 217 R CB -0.828 29.473 30.300 0.001 0.000 0.870 217 R HN 0.686 nan 8.270 nan 0.000 0.451 218 N N 0.546 119.243 118.700 -0.005 0.000 2.461 218 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 218 N C 0.111 175.614 175.510 -0.013 0.000 1.134 218 N CA 0.214 53.259 53.050 -0.008 0.000 0.878 218 N CB 0.170 38.653 38.487 -0.006 0.000 0.972 218 N HN 0.064 nan 8.380 nan 0.000 0.456 219 A N 2.991 125.802 122.820 -0.015 0.000 2.520 219 A HA 0.190 4.510 4.320 -0.000 0.000 0.245 219 A C -1.795 175.771 177.584 -0.030 0.000 1.072 219 A CA -0.714 51.309 52.037 -0.024 0.000 0.761 219 A CB -0.095 18.889 19.000 -0.028 0.000 1.004 219 A HN 0.057 nan 8.150 nan 0.000 0.499 220 P HA 0.276 nan 4.420 nan 0.000 0.276 220 P C -2.786 174.485 177.300 -0.049 0.000 1.244 220 P CA -1.527 61.550 63.100 -0.037 0.000 0.801 220 P CB 0.160 31.838 31.700 -0.035 0.000 1.006 221 P HA 0.047 nan 4.420 nan 0.000 0.268 221 P C 0.843 178.102 177.300 -0.068 0.000 1.205 221 P CA 0.899 63.965 63.100 -0.058 0.000 0.771 221 P CB 0.173 31.841 31.700 -0.052 0.000 0.858 222 G N 2.789 111.537 108.800 -0.086 0.000 2.278 222 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.210 222 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.210 222 G C 1.033 175.848 174.900 -0.141 0.000 1.000 222 G CA 0.253 45.293 45.100 -0.101 0.000 0.635 222 G HN 0.638 nan 8.290 nan 0.000 0.495 223 R N 0.626 121.049 120.500 -0.128 0.000 2.453 223 R HA 0.261 4.601 4.340 -0.000 0.000 0.233 223 R C 0.807 177.018 176.300 -0.149 0.000 0.895 223 R CA 0.342 56.353 56.100 -0.149 0.000 1.028 223 R CB 0.170 30.412 30.300 -0.097 0.000 1.255 223 R HN 0.155 nan 8.270 nan 0.000 0.571 224 K N 2.487 122.819 120.400 -0.113 0.000 2.167 224 K HA 0.137 4.457 4.320 -0.000 0.000 0.275 224 K C -0.682 175.852 176.600 -0.110 0.000 1.103 224 K CA -0.176 56.058 56.287 -0.088 0.000 0.963 224 K CB 0.451 32.917 32.500 -0.056 0.000 1.243 224 K HN 0.110 nan 8.250 nan 0.000 0.407 225 V N -0.021 119.803 119.914 -0.150 0.000 3.202 225 V HA 0.865 4.985 4.120 -0.000 0.000 0.306 225 V C 0.321 176.334 176.094 -0.135 0.000 1.283 225 V CA -0.025 62.172 62.300 -0.173 0.000 1.065 225 V CB 0.960 32.591 31.823 -0.320 0.000 1.079 225 V HN 0.855 nan 8.190 nan 0.000 0.448 226 G N 1.016 109.771 108.800 -0.075 0.000 2.498 226 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.251 226 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.251 226 G C -0.732 174.231 174.900 0.104 0.000 1.170 226 G CA 0.402 45.577 45.100 0.125 0.000 0.944 226 G HN 1.204 nan 8.290 nan 0.000 0.567 227 D N 1.653 122.127 120.400 0.124 0.000 2.411 227 D HA 0.473 5.113 4.640 -0.000 0.000 0.225 227 D C 0.683 177.016 176.300 0.056 0.000 1.156 227 D CA 0.004 54.053 54.000 0.082 0.000 0.874 227 D CB 0.548 41.397 40.800 0.083 0.000 1.034 227 D HN 0.504 nan 8.370 nan 0.000 0.502 228 I N 1.450 122.043 120.570 0.038 0.000 2.471 228 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 228 I C 1.197 177.327 176.117 0.023 0.000 1.079 228 I CA -0.428 60.886 61.300 0.023 0.000 1.398 228 I CB 0.717 38.725 38.000 0.014 0.000 1.403 228 I HN 0.435 nan 8.210 nan 0.000 0.530 229 A N 4.622 127.454 122.820 0.019 0.000 2.580 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.302 229 A C 0.864 178.459 177.584 0.020 0.000 1.494 229 A CA 0.849 52.897 52.037 0.017 0.000 0.822 229 A CB -2.051 16.956 19.000 0.012 0.000 1.016 229 A HN 0.914 nan 8.150 nan 0.000 0.429 230 S N -1.002 114.713 115.700 0.026 0.000 2.537 230 S HA 0.305 4.775 4.470 -0.000 0.000 0.286 230 S C 0.839 175.451 174.600 0.021 0.000 1.299 230 S CA 0.289 58.504 58.200 0.026 0.000 1.067 230 S CB 0.993 64.213 63.200 0.033 0.000 0.864 230 S HN 0.529 nan 8.310 nan 0.000 0.494 231 K N 2.158 122.568 120.400 0.018 0.000 2.365 231 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 231 K C 0.806 177.415 176.600 0.015 0.000 1.042 231 K CA 0.569 56.865 56.287 0.015 0.000 0.987 231 K CB -0.079 32.428 32.500 0.012 0.000 0.779 231 K HN 0.890 nan 8.250 nan 0.000 0.484 232 R N -1.054 119.457 120.500 0.018 0.000 2.774 232 R HA 0.240 4.580 4.340 -0.000 0.000 0.279 232 R C -1.226 175.087 176.300 0.021 0.000 1.022 232 R CA -0.895 55.215 56.100 0.017 0.000 0.855 232 R CB 0.778 31.087 30.300 0.015 0.000 1.279 232 R HN -0.027 nan 8.270 nan 0.000 0.485 233 T N -2.512 112.054 114.554 0.020 0.000 2.778 233 T HA 0.801 5.151 4.350 -0.000 0.000 0.293 233 T C 0.639 175.351 174.700 0.020 0.000 1.144 233 T CA -0.221 61.893 62.100 0.023 0.000 1.010 233 T CB 1.256 70.140 68.868 0.027 0.000 1.325 233 T HN 1.705 nan 8.240 nan 0.000 0.515 234 G N 0.950 109.763 108.800 0.021 0.000 2.598 234 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 234 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 234 G C 0.219 175.129 174.900 0.017 0.000 1.302 234 G CA 0.352 45.463 45.100 0.018 0.000 0.903 234 G HN 0.988 nan 8.290 nan 0.000 0.575 235 R N -0.107 120.402 120.500 0.015 0.000 2.492 235 R HA 0.339 4.679 4.340 -0.000 0.000 0.219 235 R C 1.599 177.906 176.300 0.011 0.000 0.886 235 R CA 0.268 56.376 56.100 0.014 0.000 1.003 235 R CB 0.265 30.573 30.300 0.014 0.000 1.345 235 R HN 0.995 nan 8.270 nan 0.000 0.631 236 G N 1.215 110.021 108.800 0.010 0.000 2.484 236 G HA2 0.350 4.310 3.960 -0.000 0.000 0.235 236 G HA3 0.350 4.310 3.960 -0.000 0.000 0.235 236 G C 0.487 175.391 174.900 0.008 0.000 1.282 236 G CA 0.670 45.776 45.100 0.009 0.000 0.857 236 G HN 0.416 nan 8.290 nan 0.000 0.571 237 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