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 3cma_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 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 R N 0.164 120.660 120.500 -0.007 0.000 2.732 2 R HA 0.583 4.923 4.340 -0.000 0.000 0.278 2 R C -0.043 176.250 176.300 -0.012 0.000 0.976 2 R CA -0.973 55.124 56.100 -0.006 0.000 0.963 2 R CB 1.401 31.704 30.300 0.004 0.000 1.150 2 R HN 0.375 nan 8.270 nan 0.000 0.478 3 R N 2.408 122.900 120.500 -0.015 0.000 2.570 3 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 3 R C 0.657 176.947 176.300 -0.016 0.000 1.039 3 R CA 0.037 56.121 56.100 -0.025 0.000 1.065 3 R CB -0.189 30.093 30.300 -0.030 0.000 0.964 3 R HN 0.616 nan 8.270 nan 0.000 0.428 4 I N -0.973 119.581 120.570 -0.025 0.000 2.886 4 I HA 0.003 4.173 4.170 -0.000 0.000 0.299 4 I C 1.663 177.777 176.117 -0.006 0.000 1.044 4 I CA -0.605 60.698 61.300 0.005 0.000 1.310 4 I CB 0.632 38.637 38.000 0.008 0.000 1.441 4 I HN 0.596 nan 8.210 nan 0.000 0.578 5 Q N 2.753 122.570 119.800 0.028 0.000 2.133 5 Q HA -0.185 4.154 4.340 -0.000 0.000 0.208 5 Q C 1.941 177.892 176.000 -0.082 0.000 0.991 5 Q CA 2.571 58.388 55.803 0.024 0.000 0.867 5 Q CB -0.515 28.275 28.738 0.086 0.000 0.911 5 Q HN 1.063 nan 8.270 nan 0.000 0.417 6 G N -0.142 108.624 108.800 -0.058 0.000 2.462 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 6 G C 1.105 175.911 174.900 -0.158 0.000 1.121 6 G CA 0.916 45.958 45.100 -0.098 0.000 0.758 6 G HN 0.463 nan 8.290 nan 0.000 0.559 7 Q N -0.875 118.840 119.800 -0.142 0.000 2.302 7 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 7 Q C 2.774 178.651 176.000 -0.204 0.000 0.936 7 Q CA 0.132 55.849 55.803 -0.143 0.000 0.886 7 Q CB 0.083 28.766 28.738 -0.093 0.000 0.986 7 Q HN 0.171 nan 8.270 nan 0.000 0.487 8 R N 0.981 121.327 120.500 -0.257 0.000 2.081 8 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 8 R C 2.026 177.922 176.300 -0.674 0.000 1.131 8 R CA 1.330 57.240 56.100 -0.316 0.000 0.960 8 R CB -0.229 29.971 30.300 -0.166 0.000 0.856 8 R HN 0.172 nan 8.270 nan 0.000 0.436 9 R N -0.960 118.882 120.500 -1.097 0.000 2.122 9 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 9 R C 2.310 178.354 176.300 -0.427 0.000 1.129 9 R CA 1.720 57.153 56.100 -1.111 0.000 0.925 9 R CB -1.171 28.763 30.300 -0.610 0.000 0.850 9 R HN 0.428 nan 8.270 nan 0.000 0.431 10 G N 1.367 110.005 108.800 -0.271 0.000 2.597 10 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 10 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 10 G C 1.300 176.142 174.900 -0.096 0.000 1.135 10 G CA 1.305 46.322 45.100 -0.139 0.000 0.759 10 G HN 0.363 nan 8.290 nan 0.000 0.595 11 R N 0.296 120.732 120.500 -0.107 0.000 2.293 11 R HA 0.085 4.425 4.340 -0.000 0.000 0.219 11 R C 1.883 178.185 176.300 0.004 0.000 1.091 11 R CA 0.433 56.509 56.100 -0.040 0.000 1.004 11 R CB -0.391 29.894 30.300 -0.025 0.000 0.865 11 R HN 0.464 nan 8.270 nan 0.000 0.469 12 G N 2.076 110.885 108.800 0.015 0.000 2.323 12 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 12 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 12 G C 0.289 175.253 174.900 0.106 0.000 1.040 12 G CA 0.630 45.772 45.100 0.069 0.000 0.942 12 G HN 0.480 nan 8.290 nan 0.000 0.506 13 T N -3.007 111.653 114.554 0.176 0.000 2.788 13 T HA 0.620 4.970 4.350 -0.000 0.000 0.287 13 T C 1.609 176.386 174.700 0.127 0.000 1.007 13 T CA 0.644 62.833 62.100 0.149 0.000 1.005 13 T CB 1.634 70.611 68.868 0.181 0.000 1.012 13 T HN 0.591 nan 8.240 nan 0.000 0.530 14 S N 0.578 116.310 115.700 0.053 0.000 2.380 14 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 14 S C 2.147 176.728 174.600 -0.031 0.000 1.050 14 S CA 2.344 60.549 58.200 0.008 0.000 1.100 14 S CB -1.451 61.739 63.200 -0.016 0.000 0.984 14 S HN 0.877 nan 8.310 nan 0.000 0.434 15 T N 0.497 114.986 114.554 -0.108 0.000 2.802 15 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 15 T C 1.018 175.430 174.700 -0.480 0.000 1.062 15 T CA 1.693 63.593 62.100 -0.333 0.000 1.133 15 T CB -0.416 68.132 68.868 -0.533 0.000 0.852 15 T HN 0.528 nan 8.240 nan 0.000 0.485 16 F N -0.127 119.831 119.950 0.014 0.000 2.678 16 F HA 0.357 4.884 4.527 -0.000 0.000 0.305 16 F C 1.338 177.146 175.800 0.014 0.000 1.090 16 F CA -0.588 57.423 58.000 0.017 0.000 1.272 16 F CB 0.280 39.289 39.000 0.015 0.000 1.060 16 F HN -0.219 nan 8.300 nan 0.000 0.576 17 R N 0.761 121.338 120.500 0.127 0.000 2.543 17 R HA 0.659 4.999 4.340 -0.000 0.000 0.268 17 R C -0.024 176.294 176.300 0.031 0.000 1.067 17 R CA -0.413 55.733 56.100 0.076 0.000 1.142 17 R CB 0.850 31.180 30.300 0.049 0.000 1.110 17 R HN 0.084 nan 8.270 nan 0.000 0.549 18 A N 2.398 125.219 122.820 0.002 0.000 2.304 18 A HA 0.347 4.667 4.320 -0.000 0.000 0.301 18 A C -1.962 175.491 177.584 -0.219 0.000 1.132 18 A CA -1.569 50.428 52.037 -0.067 0.000 0.819 18 A CB 0.380 19.378 19.000 -0.005 0.000 1.094 18 A HN 0.567 nan 8.150 nan 0.000 0.492 19 P HA 0.019 nan 4.420 nan 0.000 0.262 19 P C 0.617 177.378 177.300 -0.899 0.000 1.647 19 P CA 0.274 63.095 63.100 -0.465 0.000 0.865 19 P CB -0.286 31.186 31.700 -0.380 0.000 1.834 20 S N 1.317 116.612 115.700 -0.674 0.000 2.381 20 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 20 S C 1.858 176.268 174.600 -0.317 0.000 1.052 20 S CA 1.789 59.663 58.200 -0.543 0.000 1.068 20 S CB -1.323 61.781 63.200 -0.160 0.000 0.918 20 S HN 0.629 nan 8.310 nan 0.000 0.448 21 H N 0.777 119.743 119.070 -0.174 0.000 2.539 21 H HA 0.044 4.600 4.556 -0.000 0.000 0.292 21 H C 1.735 177.031 175.328 -0.053 0.000 1.069 21 H CA 1.298 57.297 56.048 -0.082 0.000 1.244 21 H CB -0.283 29.440 29.762 -0.065 0.000 1.365 21 H HN 0.332 nan 8.280 nan 0.000 0.575 22 R N -0.552 119.560 120.500 -0.647 0.000 2.397 22 R HA 0.170 4.509 4.340 -0.000 0.000 0.241 22 R C -0.257 176.033 176.300 -0.018 0.000 0.914 22 R CA -0.232 55.648 56.100 -0.366 0.000 1.071 22 R CB 0.494 30.483 30.300 -0.518 0.000 1.116 22 R HN 0.254 nan 8.270 nan 0.000 0.524 23 Y N 0.603 120.820 120.300 -0.137 0.000 2.300 23 Y HA 0.076 4.626 4.550 -0.000 0.000 0.328 23 Y C 1.318 177.184 175.900 -0.056 0.000 1.270 23 Y CA -0.701 57.348 58.100 -0.085 0.000 1.352 23 Y CB 1.290 39.707 38.460 -0.071 0.000 1.286 23 Y HN -0.122 nan 8.280 nan 0.000 0.536 24 K N 1.605 122.056 120.400 0.085 0.000 2.165 24 K HA 0.338 4.658 4.320 -0.000 0.000 0.213 24 K C -0.233 176.377 176.600 0.016 0.000 1.036 24 K CA 0.354 56.656 56.287 0.026 0.000 0.981 24 K CB -0.054 32.436 32.500 -0.018 0.000 1.059 24 K HN 0.614 nan 8.250 nan 0.000 0.457 25 A N 1.876 124.684 122.820 -0.019 0.000 2.527 25 A HA 0.247 4.567 4.320 -0.000 0.000 0.293 25 A C -1.647 175.911 177.584 -0.043 0.000 1.117 25 A CA -0.730 51.296 52.037 -0.019 0.000 0.723 25 A CB 1.190 20.181 19.000 -0.015 0.000 1.313 25 A HN 0.518 nan 8.150 nan 0.000 0.411 26 D N 1.766 122.144 120.400 -0.038 0.000 2.639 26 D HA 0.174 4.814 4.640 -0.000 0.000 0.233 26 D C -0.068 176.186 176.300 -0.077 0.000 1.161 26 D CA -0.350 53.616 54.000 -0.057 0.000 1.003 26 D CB -0.501 40.275 40.800 -0.041 0.000 1.034 26 D HN 0.483 nan 8.370 nan 0.000 0.514 27 L N 0.646 121.817 121.223 -0.086 0.000 7.375 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.332 27 L C 0.559 177.332 176.870 -0.162 0.000 1.757 27 L CA 0.906 55.686 54.840 -0.101 0.000 0.694 27 L CB -1.299 40.699 42.059 -0.102 0.000 1.435 27 L HN 0.203 nan 8.230 nan 0.000 0.259 28 E N 0.322 120.436 120.200 -0.142 0.000 2.214 28 E HA 0.307 4.656 4.350 -0.000 0.000 0.274 28 E C -0.107 176.404 176.600 -0.148 0.000 0.977 28 E CA -1.006 55.281 56.400 -0.188 0.000 0.827 28 E CB 1.128 30.763 29.700 -0.109 0.000 1.130 28 E HN 0.286 nan 8.360 nan 0.000 0.394 29 H N 2.172 121.223 119.070 -0.032 0.000 2.897 29 H HA 0.066 4.622 4.556 -0.000 0.000 0.347 29 H C 0.585 175.875 175.328 -0.064 0.000 1.068 29 H CA 0.485 56.515 56.048 -0.031 0.000 1.426 29 H CB 0.403 30.153 29.762 -0.020 0.000 1.410 29 H HN 0.272 nan 8.280 nan 0.000 0.597 30 R N 1.728 122.248 120.500 0.034 0.000 2.863 30 R HA 0.080 4.420 4.340 -0.000 0.000 0.273 30 R C 0.086 176.353 176.300 -0.055 0.000 1.057 30 R CA 0.136 56.174 56.100 -0.103 0.000 1.191 30 R CB 0.474 30.599 30.300 -0.291 0.000 1.104 30 R HN 0.516 nan 8.270 nan 0.000 0.519 31 K N 0.982 121.333 120.400 -0.082 0.000 2.425 31 K HA 0.308 4.628 4.320 -0.000 0.000 0.259 31 K C -1.173 175.392 176.600 -0.059 0.000 0.978 31 K CA -0.431 55.825 56.287 -0.051 0.000 0.883 31 K CB 1.959 34.435 32.500 -0.041 0.000 1.110 31 K HN 0.173 nan 8.250 nan 0.000 0.436 32 V N 3.085 122.973 119.914 -0.043 0.000 2.581 32 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 32 V C 0.686 176.768 176.094 -0.021 0.000 1.041 32 V CA -0.649 61.631 62.300 -0.033 0.000 0.907 32 V CB 1.694 33.503 31.823 -0.024 0.000 0.994 32 V HN 0.708 nan 8.190 nan 0.000 0.442 33 E N 1.591 121.781 120.200 -0.017 0.000 2.110 33 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 33 E C 0.652 177.247 176.600 -0.008 0.000 0.988 33 E CA 1.335 57.728 56.400 -0.011 0.000 0.804 33 E CB 0.104 29.799 29.700 -0.009 0.000 0.745 33 E HN 0.807 nan 8.360 nan 0.000 0.458 34 D N -4.728 115.669 120.400 -0.006 0.000 3.837 34 D HA 0.008 4.648 4.640 -0.000 0.000 0.357 34 D C 0.757 177.058 176.300 0.002 0.000 1.590 34 D CA 0.604 54.603 54.000 -0.003 0.000 0.868 34 D CB -0.484 40.315 40.800 -0.002 0.000 1.413 34 D HN 0.230 nan 8.370 nan 0.000 0.527 35 G N 1.009 109.811 108.800 0.004 0.000 2.674 35 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.236 35 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.236 35 G C 0.687 175.594 174.900 0.011 0.000 1.178 35 G CA 2.032 47.136 45.100 0.007 0.000 0.721 35 G HN 1.577 nan 8.290 nan 0.000 0.515 36 D N -2.016 118.392 120.400 0.013 0.000 2.792 36 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 36 D C 1.210 177.529 176.300 0.031 0.000 1.007 36 D CA 2.421 56.433 54.000 0.020 0.000 1.020 36 D CB -1.745 39.064 40.800 0.016 0.000 1.089 36 D HN 1.653 nan 8.370 nan 0.000 0.438 37 V N -0.538 119.393 119.914 0.028 0.000 3.199 37 V HA 0.154 4.274 4.120 -0.000 0.000 0.327 37 V C 0.876 177.003 176.094 0.055 0.000 1.237 37 V CA 0.166 62.486 62.300 0.034 0.000 1.415 37 V CB -0.912 30.926 31.823 0.026 0.000 1.084 37 V HN 0.292 nan 8.190 nan 0.000 0.416 38 I N 2.026 122.642 120.570 0.076 0.000 2.382 38 I HA 0.827 4.997 4.170 -0.000 0.000 0.286 38 I C 0.211 176.443 176.117 0.191 0.000 1.002 38 I CA -0.323 61.061 61.300 0.140 0.000 1.135 38 I CB 1.212 39.282 38.000 0.117 0.000 1.288 38 I HN 0.436 nan 8.210 nan 0.000 0.448 39 A N 4.534 127.470 122.820 0.192 0.000 2.566 39 A HA 1.003 5.323 4.320 -0.000 0.000 0.292 39 A C -0.441 177.093 177.584 -0.084 0.000 1.112 39 A CA -0.408 51.672 52.037 0.071 0.000 0.707 39 A CB 2.106 21.113 19.000 0.011 0.000 1.302 39 A HN 0.752 nan 8.150 nan 0.000 0.409 40 G N -0.963 107.603 108.800 -0.390 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 -1.254 173.411 174.900 -0.391 0.000 1.420 40 G CA -0.328 44.393 45.100 -0.631 0.000 0.796 40 G HN 0.871 nan 8.290 nan 0.000 0.485 41 T N 0.372 114.740 114.554 -0.311 0.000 2.848 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 41 T C -0.045 174.560 174.700 -0.158 0.000 0.995 41 T CA -0.357 61.633 62.100 -0.184 0.000 0.970 41 T CB 1.805 70.606 68.868 -0.112 0.000 0.976 41 T HN 0.457 nan 8.240 nan 0.000 0.441 42 V N 4.486 124.328 119.914 -0.119 0.000 2.416 42 V HA -0.013 4.107 4.120 -0.000 0.000 0.267 42 V C 1.409 177.471 176.094 -0.055 0.000 1.007 42 V CA 0.371 62.623 62.300 -0.080 0.000 1.102 42 V CB -0.074 31.715 31.823 -0.057 0.000 1.035 42 V HN 0.870 nan 8.190 nan 0.000 0.473 43 V N 3.271 123.158 119.914 -0.046 0.000 3.235 43 V HA 0.122 4.242 4.120 -0.000 0.000 0.259 43 V C 0.522 176.606 176.094 -0.015 0.000 1.133 43 V CA 1.188 63.471 62.300 -0.027 0.000 1.128 43 V CB -0.332 31.480 31.823 -0.019 0.000 0.757 43 V HN 1.044 nan 8.190 nan 0.000 0.469 44 D N -1.909 118.483 120.400 -0.013 0.000 2.783 44 D HA 0.279 4.919 4.640 -0.000 0.000 0.253 44 D C -1.832 174.466 176.300 -0.003 0.000 1.206 44 D CA -0.507 53.489 54.000 -0.005 0.000 0.740 44 D CB 1.149 41.950 40.800 0.001 0.000 1.313 44 D HN -0.173 nan 8.370 nan 0.000 0.427 45 I N 2.066 122.636 120.570 0.001 0.000 2.404 45 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 45 I C 0.148 176.274 176.117 0.015 0.000 0.992 45 I CA -0.425 60.878 61.300 0.005 0.000 1.149 45 I CB 1.284 39.286 38.000 0.004 0.000 1.315 45 I HN 0.435 nan 8.210 nan 0.000 0.446 46 E N 2.941 123.151 120.200 0.017 0.000 2.378 46 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 46 E C -1.256 175.375 176.600 0.053 0.000 0.932 46 E CA -0.916 55.505 56.400 0.036 0.000 0.795 46 E CB 2.476 32.190 29.700 0.023 0.000 1.296 46 E HN 0.510 nan 8.360 nan 0.000 0.438 47 H N 0.593 119.651 119.070 -0.021 0.000 2.502 47 H HA 0.200 4.756 4.556 -0.000 0.000 0.327 47 H C -1.272 174.034 175.328 -0.037 0.000 1.099 47 H CA -0.336 55.695 56.048 -0.028 0.000 1.323 47 H CB 0.994 30.742 29.762 -0.024 0.000 1.450 47 H HN 0.264 nan 8.280 nan 0.000 0.502 48 D N 5.462 125.481 120.400 -0.634 0.000 2.392 48 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 48 D C -1.914 173.981 176.300 -0.676 0.000 1.074 48 D CA -2.647 51.058 54.000 -0.492 0.000 0.838 48 D CB 1.744 42.354 40.800 -0.316 0.000 1.067 48 D HN 0.374 nan 8.370 nan 0.000 0.511 49 P HA -0.122 nan 4.420 nan 0.000 0.216 49 P C 0.903 178.028 177.300 -0.291 0.000 1.150 49 P CA 1.315 64.300 63.100 -0.193 0.000 0.843 49 P CB 0.273 31.995 31.700 0.037 0.000 0.787 50 A N -0.465 121.976 122.820 -0.632 0.000 2.014 50 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 50 A C 1.964 179.329 177.584 -0.365 0.000 1.163 50 A CA 1.161 52.720 52.037 -0.797 0.000 0.652 50 A CB -0.583 17.672 19.000 -1.242 0.000 0.808 50 A HN 0.140 nan 8.150 nan 0.000 0.449 51 R N -1.268 119.050 120.500 -0.303 0.000 2.476 51 R HA 0.264 4.604 4.340 -0.000 0.000 0.276 51 R C 0.098 176.312 176.300 -0.142 0.000 0.941 51 R CA 0.471 56.459 56.100 -0.187 0.000 1.088 51 R CB 0.308 30.507 30.300 -0.168 0.000 1.216 51 R HN 0.242 nan 8.270 nan 0.000 0.533 52 S N 0.647 116.242 115.700 -0.175 0.000 3.559 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.369 52 S C -0.279 174.291 174.600 -0.051 0.000 0.987 52 S CA 0.766 58.929 58.200 -0.061 0.000 1.187 52 S CB -0.979 62.239 63.200 0.030 0.000 0.914 52 S HN 0.643 nan 8.310 nan 0.000 0.480 53 A N 0.765 123.504 122.820 -0.135 0.000 2.587 53 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 53 A C -2.943 174.586 177.584 -0.091 0.000 1.087 53 A CA -1.595 50.399 52.037 -0.071 0.000 0.692 53 A CB 1.467 20.425 19.000 -0.069 0.000 1.291 53 A HN 0.157 nan 8.150 nan 0.000 0.407 54 P HA 0.477 nan 4.420 nan 0.000 0.277 54 P C -0.776 176.500 177.300 -0.041 0.000 1.240 54 P CA -0.180 62.909 63.100 -0.019 0.000 0.798 54 P CB 1.702 33.407 31.700 0.009 0.000 0.979 55 V N 0.880 120.773 119.914 -0.035 0.000 3.007 55 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 55 V C -1.056 175.031 176.094 -0.013 0.000 1.120 55 V CA -0.971 61.308 62.300 -0.034 0.000 0.980 55 V CB 2.060 33.849 31.823 -0.057 0.000 1.033 55 V HN 0.805 nan 8.190 nan 0.000 0.429 56 A N 4.248 127.065 122.820 -0.004 0.000 2.312 56 A HA 0.947 5.267 4.320 -0.000 0.000 0.326 56 A C -0.036 177.555 177.584 0.012 0.000 1.172 56 A CA -0.065 51.973 52.037 0.002 0.000 0.821 56 A CB 1.390 20.391 19.000 0.000 0.000 1.166 56 A HN 1.893 nan 8.150 nan 0.000 0.493 57 A N 1.873 124.697 122.820 0.007 0.000 2.260 57 A HA 0.627 4.947 4.320 -0.000 0.000 0.314 57 A C -0.484 177.101 177.584 0.002 0.000 1.257 57 A CA -0.364 51.684 52.037 0.018 0.000 0.871 57 A CB 0.389 19.397 19.000 0.014 0.000 1.166 57 A HN 0.982 nan 8.150 nan 0.000 0.522 58 V N 2.281 122.210 119.914 0.024 0.000 2.715 58 V HA 0.435 4.555 4.120 -0.000 0.000 0.310 58 V C -0.078 176.000 176.094 -0.027 0.000 1.054 58 V CA -0.618 61.638 62.300 -0.074 0.000 0.928 58 V CB 1.966 33.667 31.823 -0.203 0.000 1.007 58 V HN 0.953 nan 8.190 nan 0.000 0.437 59 E N 2.403 122.523 120.200 -0.134 0.000 2.145 59 E HA 0.462 4.812 4.350 -0.000 0.000 0.262 59 E C -1.523 175.005 176.600 -0.119 0.000 0.883 59 E CA -0.365 56.019 56.400 -0.027 0.000 0.748 59 E CB 1.297 30.985 29.700 -0.020 0.000 1.140 59 E HN 0.488 nan 8.360 nan 0.000 0.417 60 F N 1.404 121.357 119.950 0.005 0.000 2.375 60 F HA 0.134 4.661 4.527 -0.000 0.000 0.333 60 F C 1.807 177.610 175.800 0.004 0.000 1.104 60 F CA -0.247 57.757 58.000 0.005 0.000 1.149 60 F CB 0.795 39.800 39.000 0.007 0.000 1.190 60 F HN 0.534 nan 8.300 nan 0.000 0.533 61 E N 0.673 120.974 120.200 0.169 0.000 2.164 61 E HA -0.275 4.075 4.350 -0.000 0.000 0.206 61 E C 1.022 177.678 176.600 0.093 0.000 1.032 61 E CA 1.831 58.290 56.400 0.098 0.000 0.832 61 E CB -0.199 29.551 29.700 0.084 0.000 0.742 61 E HN 0.618 nan 8.360 nan 0.000 0.460 62 D N -1.038 119.431 120.400 0.115 0.000 2.352 62 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 62 D C 1.009 177.350 176.300 0.067 0.000 1.148 62 D CA 0.661 54.704 54.000 0.071 0.000 0.844 62 D CB 0.299 41.128 40.800 0.048 0.000 0.933 62 D HN 0.278 nan 8.370 nan 0.000 0.507 63 G N 0.851 109.705 108.800 0.089 0.000 2.143 63 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 63 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 63 G C -0.479 174.471 174.900 0.084 0.000 0.991 63 G CA -0.143 45.002 45.100 0.074 0.000 0.689 63 G HN 0.399 nan 8.290 nan 0.000 0.522 64 D N 0.229 120.703 120.400 0.122 0.000 2.396 64 D HA 0.398 5.038 4.640 -0.000 0.000 0.225 64 D C 0.594 177.015 176.300 0.201 0.000 1.121 64 D CA -0.321 53.739 54.000 0.099 0.000 0.853 64 D CB 1.165 41.959 40.800 -0.010 0.000 1.043 64 D HN 0.271 nan 8.370 nan 0.000 0.500 65 R N 2.955 123.535 120.500 0.134 0.000 2.202 65 R HA 0.351 4.691 4.340 -0.000 0.000 0.334 65 R C -0.692 175.680 176.300 0.120 0.000 1.036 65 R CA -0.166 56.017 56.100 0.139 0.000 0.878 65 R CB 0.313 30.660 30.300 0.078 0.000 1.067 65 R HN 0.332 nan 8.270 nan 0.000 0.457 66 R N 3.570 124.172 120.500 0.170 0.000 2.707 66 R HA 0.406 4.746 4.340 -0.000 0.000 0.272 66 R C -0.883 175.488 176.300 0.119 0.000 1.011 66 R CA -0.975 55.197 56.100 0.119 0.000 0.893 66 R CB 1.704 32.057 30.300 0.087 0.000 1.233 66 R HN 0.385 nan 8.270 nan 0.000 0.464 67 L N 2.467 123.728 121.223 0.063 0.000 2.371 67 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 67 L C -0.220 176.678 176.870 0.046 0.000 1.124 67 L CA -0.151 54.714 54.840 0.042 0.000 0.816 67 L CB 0.756 42.819 42.059 0.008 0.000 1.129 67 L HN 0.463 nan 8.230 nan 0.000 0.448 68 I N 3.192 123.788 120.570 0.044 0.000 2.647 68 I HA 0.180 4.350 4.170 -0.000 0.000 0.295 68 I C -0.712 175.412 176.117 0.012 0.000 1.078 68 I CA -0.981 60.347 61.300 0.047 0.000 1.048 68 I CB 2.327 40.394 38.000 0.111 0.000 1.239 68 I HN 0.310 nan 8.210 nan 0.000 0.421 69 L N 6.864 128.081 121.223 -0.008 0.000 2.638 69 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 69 L C 0.138 177.014 176.870 0.010 0.000 1.147 69 L CA 0.231 55.058 54.840 -0.021 0.000 0.941 69 L CB -0.268 41.764 42.059 -0.046 0.000 1.251 69 L HN 0.601 nan 8.230 nan 0.000 0.479 70 A N 8.223 131.043 122.820 0.001 0.000 2.328 70 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 70 A C -2.327 175.262 177.584 0.009 0.000 1.160 70 A CA -1.217 50.825 52.037 0.009 0.000 0.818 70 A CB -0.004 18.997 19.000 0.001 0.000 1.087 70 A HN 0.676 nan 8.150 nan 0.000 0.504 71 P HA 0.208 nan 4.420 nan 0.000 0.276 71 P C -0.169 177.135 177.300 0.008 0.000 1.261 71 P CA -0.610 62.500 63.100 0.016 0.000 0.800 71 P CB 0.534 32.248 31.700 0.023 0.000 1.066 72 E N 0.652 120.856 120.200 0.006 0.000 2.398 72 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 72 E C 0.132 176.733 176.600 0.002 0.000 1.046 72 E CA 0.091 56.493 56.400 0.002 0.000 0.908 72 E CB -0.371 29.330 29.700 0.001 0.000 0.963 72 E HN 0.708 nan 8.360 nan 0.000 0.431 73 G N 2.090 110.890 108.800 -0.001 0.000 2.417 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.291 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.291 73 G C -0.706 174.192 174.900 -0.003 0.000 1.094 73 G CA 0.059 45.158 45.100 -0.002 0.000 1.146 73 G HN 0.450 nan 8.290 nan 0.000 0.519 74 V N 0.310 120.222 119.914 -0.005 0.000 2.612 74 V HA 0.849 4.969 4.120 -0.000 0.000 0.301 74 V C 0.682 176.769 176.094 -0.010 0.000 1.059 74 V CA -0.026 62.269 62.300 -0.008 0.000 0.886 74 V CB 1.771 33.591 31.823 -0.005 0.000 1.007 74 V HN 1.180 nan 8.190 nan 0.000 0.426 75 G N 2.692 111.483 108.800 -0.014 0.000 2.568 75 G HA2 0.671 4.631 3.960 -0.000 0.000 0.313 75 G HA3 0.671 4.631 3.960 -0.000 0.000 0.313 75 G C -0.551 174.337 174.900 -0.020 0.000 1.227 75 G CA -0.765 44.326 45.100 -0.014 0.000 0.979 75 G HN 0.536 nan 8.290 nan 0.000 0.486 76 V N 0.505 120.408 119.914 -0.018 0.000 3.139 76 V HA 0.469 4.589 4.120 -0.000 0.000 0.307 76 V C 1.464 177.542 176.094 -0.026 0.000 1.095 76 V CA 1.363 63.650 62.300 -0.023 0.000 1.160 76 V CB 0.260 32.073 31.823 -0.017 0.000 1.003 76 V HN 1.997 nan 8.190 nan 0.000 0.489 77 G N 2.175 110.955 108.800 -0.033 0.000 0.000 77 G HA2 0.321 4.281 3.960 -0.000 0.000 0.000 77 G HA3 0.321 4.281 3.960 -0.000 0.000 0.000 77 G C -0.735 174.142 174.900 -0.038 0.000 0.000 77 G CA 0.768 45.847 45.100 -0.034 0.000 0.000 77 G HN 1.701 nan 8.290 nan 0.000 0.000 78 D N -1.207 nan 120.400 nan 0.000 0.000 78 D HA 0.630 5.270 4.640 -0.000 0.000 0.000 78 D C -0.517 175.747 176.300 -0.059 0.000 0.000 78 D CA 0.214 54.190 54.000 -0.039 0.000 0.000 78 D CB 0.035 40.814 40.800 -0.035 0.000 0.000 78 D HN 0.711 nan 8.370 nan 0.000 0.000 79 E N 0.882 121.047 120.200 -0.058 0.000 2.158 79 E HA 0.613 4.963 4.350 -0.000 0.000 0.271 79 E C -1.051 175.505 176.600 -0.074 0.000 0.911 79 E CA -0.552 55.799 56.400 -0.081 0.000 0.767 79 E CB 0.990 30.651 29.700 -0.064 0.000 1.120 79 E HN 0.411 nan 8.360 nan 0.000 0.405 80 L N 3.218 124.374 121.223 -0.112 0.000 2.360 80 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 80 L C 0.022 176.868 176.870 -0.040 0.000 1.057 80 L CA -0.751 54.048 54.840 -0.069 0.000 0.803 80 L CB 1.476 43.491 42.059 -0.074 0.000 1.207 80 L HN 0.528 nan 8.230 nan 0.000 0.445 81 Q N 1.519 121.332 119.800 0.021 0.000 2.372 81 Q HA 0.646 4.986 4.340 -0.000 0.000 0.273 81 Q C -1.523 174.529 176.000 0.086 0.000 1.078 81 Q CA -0.790 55.047 55.803 0.058 0.000 0.806 81 Q CB 3.395 32.152 28.738 0.031 0.000 1.332 81 Q HN 0.328 nan 8.270 nan 0.000 0.435 82 V N 1.181 121.166 119.914 0.118 0.000 2.447 82 V HA 0.886 5.006 4.120 -0.000 0.000 0.292 82 V C -0.047 176.071 176.094 0.040 0.000 1.021 82 V CA -0.347 62.000 62.300 0.079 0.000 0.850 82 V CB 1.341 33.236 31.823 0.119 0.000 1.005 82 V HN 0.957 nan 8.190 nan 0.000 0.426 83 G N 2.513 111.319 108.800 0.010 0.000 2.321 83 G HA2 0.351 4.311 3.960 -0.000 0.000 0.298 83 G HA3 0.351 4.311 3.960 -0.000 0.000 0.298 83 G C 0.067 174.967 174.900 -0.001 0.000 1.385 83 G CA 0.068 45.169 45.100 0.002 0.000 0.856 83 G HN 0.409 nan 8.290 nan 0.000 0.584 84 V N 0.334 120.248 119.914 -0.001 0.000 2.287 84 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 84 V C 2.586 178.685 176.094 0.008 0.000 1.053 84 V CA 2.625 64.927 62.300 0.003 0.000 1.027 84 V CB -0.687 31.138 31.823 0.004 0.000 0.646 84 V HN 0.678 nan 8.190 nan 0.000 0.447 85 S N 0.149 115.854 115.700 0.009 0.000 2.701 85 S HA 0.445 4.915 4.470 -0.000 0.000 0.220 85 S C 0.908 175.515 174.600 0.011 0.000 0.954 85 S CA 0.290 58.496 58.200 0.010 0.000 0.936 85 S CB -0.403 62.803 63.200 0.010 0.000 0.777 85 S HN 0.607 nan 8.310 nan 0.000 0.518 86 A N 1.819 124.646 122.820 0.011 0.000 2.483 86 A HA 0.200 4.520 4.320 -0.000 0.000 0.238 86 A C 0.408 177.997 177.584 0.009 0.000 1.070 86 A CA -0.245 51.800 52.037 0.013 0.000 0.770 86 A CB 0.131 19.141 19.000 0.015 0.000 1.008 86 A HN 0.431 nan 8.150 nan 0.000 0.497 87 E N 0.845 121.049 120.200 0.007 0.000 2.360 87 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 87 E C -0.422 176.180 176.600 0.003 0.000 1.022 87 E CA -0.156 56.246 56.400 0.004 0.000 0.887 87 E CB 0.296 29.997 29.700 0.001 0.000 0.990 87 E HN 0.532 nan 8.360 nan 0.000 0.426 88 I N 4.113 124.683 120.570 0.001 0.000 2.553 88 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 88 I C 0.109 176.226 176.117 0.001 0.000 1.128 88 I CA 0.095 61.395 61.300 0.001 0.000 2.128 88 I CB -0.618 37.380 38.000 -0.004 0.000 1.543 88 I HN 0.314 nan 8.210 nan 0.000 0.970 89 A N 5.411 128.233 122.820 0.002 0.000 2.413 89 A HA 0.799 5.119 4.320 -0.000 0.000 0.307 89 A C -2.647 174.941 177.584 0.006 0.000 1.087 89 A CA -1.817 50.221 52.037 0.002 0.000 0.750 89 A CB 1.117 20.117 19.000 -0.001 0.000 1.296 89 A HN 0.113 nan 8.150 nan 0.000 0.423 90 P HA 0.248 nan 4.420 nan 0.000 0.267 90 P C 1.026 178.333 177.300 0.012 0.000 1.201 90 P CA 2.176 65.282 63.100 0.010 0.000 0.775 90 P CB 0.505 32.209 31.700 0.006 0.000 0.854 91 G N 0.304 109.116 108.800 0.020 0.000 2.155 91 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 91 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 91 G C 0.156 175.075 174.900 0.031 0.000 0.983 91 G CA -0.198 44.917 45.100 0.025 0.000 0.676 91 G HN 0.561 nan 8.290 nan 0.000 0.528 92 N N 0.183 118.900 118.700 0.028 0.000 2.361 92 N HA 0.646 5.386 4.740 -0.000 0.000 0.302 92 N C -0.321 175.201 175.510 0.020 0.000 1.074 92 N CA -0.082 52.984 53.050 0.027 0.000 0.850 92 N CB 1.616 40.112 38.487 0.016 0.000 1.228 92 N HN 0.097 nan 8.380 nan 0.000 0.491 93 T N 2.498 117.059 114.554 0.012 0.000 2.859 93 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 93 T C -0.235 174.425 174.700 -0.067 0.000 1.005 93 T CA -0.582 61.482 62.100 -0.061 0.000 1.025 93 T CB 0.554 69.349 68.868 -0.121 0.000 0.977 93 T HN 0.457 nan 8.240 nan 0.000 0.458 94 L N 0.332 121.499 121.223 -0.093 0.000 2.789 94 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 94 L C -3.119 173.717 176.870 -0.057 0.000 0.966 94 L CA -2.401 52.404 54.840 -0.059 0.000 0.916 94 L CB 1.476 43.524 42.059 -0.018 0.000 1.475 94 L HN 0.299 nan 8.230 nan 0.000 0.418 95 P HA 0.043 nan 4.420 nan 0.000 0.266 95 P C 0.855 178.157 177.300 0.005 0.000 1.193 95 P CA -0.054 63.031 63.100 -0.024 0.000 0.770 95 P CB 1.050 32.740 31.700 -0.017 0.000 0.836 96 L N 1.823 123.048 121.223 0.003 0.000 2.187 96 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 96 L C 2.630 179.538 176.870 0.063 0.000 1.100 96 L CA 1.873 56.731 54.840 0.031 0.000 0.765 96 L CB -0.887 41.167 42.059 -0.008 0.000 0.904 96 L HN 0.435 nan 8.230 nan 0.000 0.437 97 A N -0.162 122.655 122.820 -0.004 0.000 1.883 97 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 97 A C 2.020 179.786 177.584 0.303 0.000 1.186 97 A CA 1.476 53.546 52.037 0.056 0.000 0.624 97 A CB -0.286 18.711 19.000 -0.006 0.000 0.822 97 A HN 0.364 nan 8.150 nan 0.000 0.444 98 E N -0.068 120.216 120.200 0.141 0.000 2.511 98 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 98 E C -0.021 176.625 176.600 0.078 0.000 1.066 98 E CA 0.103 56.559 56.400 0.094 0.000 0.871 98 E CB -0.140 29.587 29.700 0.044 0.000 0.863 98 E HN 0.470 nan 8.360 nan 0.000 0.520 99 I N 3.979 124.626 120.570 0.128 0.000 2.342 99 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 99 I C -2.107 173.993 176.117 -0.029 0.000 1.010 99 I CA -2.769 58.572 61.300 0.069 0.000 1.308 99 I CB 0.755 38.813 38.000 0.098 0.000 1.400 99 I HN -0.257 nan 8.210 nan 0.000 0.488 100 P HA 0.111 nan 4.420 nan 0.000 0.271 100 P C -0.127 177.095 177.300 -0.129 0.000 1.216 100 P CA -0.223 62.787 63.100 -0.150 0.000 0.776 100 P CB 0.808 32.458 31.700 -0.083 0.000 0.881 101 E N 1.131 121.218 120.200 -0.189 0.000 2.478 101 E HA 0.125 4.475 4.350 -0.000 0.000 0.262 101 E C 0.945 177.523 176.600 -0.036 0.000 1.243 101 E CA 0.364 56.714 56.400 -0.084 0.000 1.039 101 E CB -0.265 29.388 29.700 -0.079 0.000 0.983 101 E HN 0.740 nan 8.360 nan 0.000 0.479 102 G N -0.186 108.609 108.800 -0.008 0.000 2.395 102 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.300 102 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.300 102 G C -0.376 174.522 174.900 -0.002 0.000 0.998 102 G CA 0.305 45.403 45.100 -0.004 0.000 1.046 102 G HN 0.226 nan 8.290 nan 0.000 0.513 103 V N 0.715 120.633 119.914 0.006 0.000 2.524 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.297 103 V C -2.066 174.040 176.094 0.019 0.000 1.035 103 V CA -1.726 60.580 62.300 0.009 0.000 0.867 103 V CB 2.562 34.388 31.823 0.005 0.000 1.004 103 V HN 0.140 nan 8.190 nan 0.000 0.426 104 P HA 0.151 nan 4.420 nan 0.000 0.261 104 P C -0.718 176.600 177.300 0.030 0.000 1.183 104 P CA 0.539 63.653 63.100 0.022 0.000 0.761 104 P CB 0.557 32.267 31.700 0.017 0.000 0.785 105 V N 3.717 123.655 119.914 0.040 0.000 3.102 105 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 105 V C 0.100 176.232 176.094 0.063 0.000 1.135 105 V CA -0.475 61.856 62.300 0.052 0.000 1.022 105 V CB 2.256 34.115 31.823 0.059 0.000 1.056 105 V HN 0.822 nan 8.190 nan 0.000 0.436 106 C N 0.586 119.932 119.300 0.078 0.000 3.239 106 C HA 0.809 5.269 4.460 -0.000 0.000 0.317 106 C C -0.017 175.041 174.990 0.114 0.000 1.310 106 C CA -0.901 58.168 59.018 0.085 0.000 1.371 106 C CB 1.003 28.779 27.740 0.060 0.000 1.714 106 C HN 1.137 nan 8.230 nan 0.000 0.473 107 N N 0.041 118.798 118.700 0.095 0.000 2.727 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.251 107 N C -0.562 175.053 175.510 0.174 0.000 1.040 107 N CA 0.838 53.932 53.050 0.074 0.000 0.712 107 N CB -1.030 37.479 38.487 0.037 0.000 0.912 107 N HN 0.912 nan 8.380 nan 0.000 0.545 108 V N 0.882 120.897 119.914 0.168 0.000 2.530 108 V HA 0.183 4.303 4.120 -0.000 0.000 0.282 108 V C 1.090 177.269 176.094 0.143 0.000 1.048 108 V CA -0.435 61.989 62.300 0.206 0.000 0.997 108 V CB 1.304 33.287 31.823 0.267 0.000 0.987 108 V HN 0.249 nan 8.190 nan 0.000 0.477 109 E N 2.148 122.429 120.200 0.136 0.000 2.366 109 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 109 E C 0.813 177.465 176.600 0.086 0.000 1.051 109 E CA -0.011 56.419 56.400 0.049 0.000 0.884 109 E CB 1.104 30.851 29.700 0.078 0.000 1.006 109 E HN 0.684 nan 8.360 nan 0.000 0.417 110 S N 1.612 117.289 115.700 -0.038 0.000 2.388 110 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 110 S C 0.721 175.386 174.600 0.110 0.000 1.034 110 S CA 0.391 58.666 58.200 0.125 0.000 0.963 110 S CB 0.330 63.486 63.200 -0.073 0.000 0.827 110 S HN 0.377 nan 8.310 nan 0.000 0.481 111 S N 2.126 117.848 115.700 0.038 0.000 2.594 111 S HA 0.539 5.009 4.470 -0.000 0.000 0.296 111 S C -3.037 171.577 174.600 0.024 0.000 1.124 111 S CA -1.869 56.351 58.200 0.033 0.000 1.011 111 S CB 1.687 64.897 63.200 0.017 0.000 1.016 111 S HN 0.179 nan 8.310 nan 0.000 0.485 112 P HA 0.152 nan 4.420 nan 0.000 0.256 112 P C 0.858 178.166 177.300 0.013 0.000 1.173 112 P CA 1.336 64.447 63.100 0.018 0.000 0.768 112 P CB 0.038 31.744 31.700 0.009 0.000 0.758 113 G N 4.223 113.035 108.800 0.020 0.000 2.278 113 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.210 113 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.210 113 G C 0.727 175.634 174.900 0.012 0.000 1.000 113 G CA 0.393 45.502 45.100 0.015 0.000 0.635 113 G HN 0.542 nan 8.290 nan 0.000 0.495 114 D N 0.356 120.759 120.400 0.005 0.000 2.178 114 D HA 0.305 4.945 4.640 -0.000 0.000 0.201 114 D C 2.044 178.328 176.300 -0.027 0.000 0.980 114 D CA 2.233 56.221 54.000 -0.020 0.000 0.842 114 D CB -0.656 40.117 40.800 -0.045 0.000 0.948 114 D HN 1.808 nan 8.370 nan 0.000 0.472 115 G N -1.642 107.165 108.800 0.012 0.000 2.184 115 G HA2 0.211 4.171 3.960 -0.000 0.000 0.206 115 G HA3 0.211 4.171 3.960 -0.000 0.000 0.206 115 G C 0.654 175.455 174.900 -0.166 0.000 0.995 115 G CA 0.072 45.157 45.100 -0.024 0.000 0.651 115 G HN 1.394 nan 8.290 nan 0.000 0.511 116 G N -0.912 107.838 108.800 -0.083 0.000 3.367 116 G HA2 0.398 4.358 3.960 -0.000 0.000 0.686 116 G HA3 0.398 4.358 3.960 -0.000 0.000 0.686 116 G C -0.005 174.769 174.900 -0.209 0.000 1.146 116 G CA 0.507 45.523 45.100 -0.140 0.000 0.913 116 G HN 0.625 nan 8.290 nan 0.000 0.554 117 K N 0.951 121.168 120.400 -0.305 0.000 2.509 117 K HA 0.284 4.604 4.320 -0.000 0.000 0.205 117 K C 1.002 177.330 176.600 -0.452 0.000 1.336 117 K CA 0.497 56.482 56.287 -0.503 0.000 0.912 117 K CB 0.033 31.983 32.500 -0.916 0.000 1.568 117 K HN 0.451 nan 8.250 nan 0.000 0.475 118 F N 1.862 121.817 119.950 0.008 0.000 2.380 118 F HA 0.416 4.943 4.527 -0.000 0.000 0.325 118 F C 0.816 176.622 175.800 0.010 0.000 1.136 118 F CA -0.523 57.482 58.000 0.009 0.000 1.171 118 F CB 0.329 39.337 39.000 0.014 0.000 1.230 118 F HN 0.200 nan 8.300 nan 0.000 0.554 119 A N 2.162 125.108 122.820 0.210 0.000 1.786 119 A HA -0.212 4.108 4.320 -0.000 0.000 0.237 119 A C 0.704 178.325 177.584 0.062 0.000 1.309 119 A CA 0.641 52.746 52.037 0.113 0.000 0.713 119 A CB -1.018 18.047 19.000 0.109 0.000 1.194 119 A HN 0.890 nan 8.150 nan 0.000 0.252 120 R N 0.120 120.638 120.500 0.030 0.000 2.555 120 R HA 0.401 4.741 4.340 -0.000 0.000 0.312 120 R C 0.787 177.078 176.300 -0.015 0.000 0.938 120 R CA 0.392 56.489 56.100 -0.005 0.000 1.112 120 R CB 0.380 30.658 30.300 -0.037 0.000 1.535 120 R HN 1.214 nan 8.270 nan 0.000 0.525 121 A N 1.529 124.347 122.820 -0.003 0.000 2.272 121 A HA 0.428 4.748 4.320 -0.000 0.000 0.275 121 A C 0.285 177.863 177.584 -0.009 0.000 1.096 121 A CA -0.195 51.836 52.037 -0.010 0.000 0.822 121 A CB 0.451 19.452 19.000 0.002 0.000 1.088 121 A HN 0.141 nan 8.150 nan 0.000 0.495 122 S N -0.138 115.552 115.700 -0.015 0.000 2.626 122 S HA 0.331 4.801 4.470 -0.000 0.000 0.303 122 S C 1.536 176.133 174.600 -0.006 0.000 1.256 122 S CA 1.072 59.264 58.200 -0.014 0.000 1.069 122 S CB -0.047 63.143 63.200 -0.017 0.000 0.807 122 S HN 2.174 nan 8.310 nan 0.000 0.500 123 G N 1.480 110.277 108.800 -0.004 0.000 2.205 123 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.269 123 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.269 123 G C 0.416 175.319 174.900 0.006 0.000 0.977 123 G CA 0.643 45.743 45.100 -0.000 0.000 0.652 123 G HN 1.344 nan 8.290 nan 0.000 0.539 124 V N -1.564 118.356 119.914 0.010 0.000 3.336 124 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 124 V C -0.045 176.063 176.094 0.023 0.000 1.073 124 V CA -0.153 62.157 62.300 0.018 0.000 1.074 124 V CB 1.645 33.483 31.823 0.024 0.000 1.161 124 V HN 1.576 nan 8.190 nan 0.000 0.460 125 N N -0.519 118.198 118.700 0.028 0.000 3.171 125 N HA 0.652 5.392 4.740 -0.000 0.000 0.239 125 N C -1.085 174.446 175.510 0.034 0.000 1.275 125 N CA -0.072 52.998 53.050 0.033 0.000 0.920 125 N CB 1.329 39.832 38.487 0.026 0.000 1.554 125 N HN 1.226 nan 8.380 nan 0.000 0.504 126 A N 0.454 123.300 122.820 0.043 0.000 2.306 126 A HA 0.715 5.035 4.320 -0.000 0.000 0.330 126 A C -0.695 176.906 177.584 0.029 0.000 1.146 126 A CA -0.423 51.636 52.037 0.035 0.000 0.827 126 A CB 1.283 20.315 19.000 0.054 0.000 1.178 126 A HN 0.718 nan 8.150 nan 0.000 0.490 127 Q N 0.815 120.626 119.800 0.018 0.000 2.341 127 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 127 Q C -1.424 174.590 176.000 0.023 0.000 1.013 127 Q CA -0.433 55.381 55.803 0.019 0.000 0.798 127 Q CB 1.291 30.035 28.738 0.011 0.000 1.253 127 Q HN 0.660 nan 8.270 nan 0.000 0.457 128 L N 6.034 127.279 121.223 0.036 0.000 2.433 128 L HA 0.217 4.557 4.340 -0.000 0.000 0.284 128 L C -0.542 176.359 176.870 0.053 0.000 1.120 128 L CA 0.679 55.552 54.840 0.055 0.000 0.879 128 L CB -0.125 41.983 42.059 0.082 0.000 1.232 128 L HN 0.968 nan 8.230 nan 0.000 0.454 129 L N 2.410 123.661 121.223 0.047 0.000 2.116 129 L HA 0.175 4.515 4.340 -0.000 0.000 0.200 129 L C 0.740 177.646 176.870 0.061 0.000 1.084 129 L CA 0.434 55.297 54.840 0.039 0.000 0.766 129 L CB -0.450 41.622 42.059 0.021 0.000 0.930 129 L HN 0.497 nan 8.230 nan 0.000 0.453 130 T N -1.482 113.117 114.554 0.075 0.000 2.925 130 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 130 T C -0.979 173.826 174.700 0.175 0.000 1.021 130 T CA -0.375 61.782 62.100 0.096 0.000 1.042 130 T CB 2.027 70.924 68.868 0.049 0.000 1.037 130 T HN 0.040 nan 8.240 nan 0.000 0.481 131 H N 0.281 119.350 119.070 -0.002 0.000 2.754 131 H HA 0.786 5.342 4.556 -0.000 0.000 0.352 131 H C -0.442 174.886 175.328 -0.000 0.000 1.213 131 H CA -0.394 55.654 56.048 -0.000 0.000 1.244 131 H CB 1.658 31.420 29.762 -0.000 0.000 1.843 131 H HN 0.632 nan 8.280 nan 0.000 0.587 132 D N -1.132 119.268 120.400 -0.000 0.000 2.890 132 D HA 0.067 4.707 4.640 -0.000 0.000 0.306 132 D C -0.233 176.048 176.300 -0.032 0.000 1.280 132 D CA -0.454 53.545 54.000 -0.002 0.000 0.742 132 D CB 0.907 41.696 40.800 -0.019 0.000 1.266 132 D HN 0.589 nan 8.370 nan 0.000 0.433 133 R N 0.151 120.642 120.500 -0.014 0.000 2.334 133 R HA 0.295 4.635 4.340 -0.000 0.000 0.216 133 R C 0.951 177.235 176.300 -0.026 0.000 0.905 133 R CA 0.253 56.344 56.100 -0.016 0.000 1.064 133 R CB 0.433 30.732 30.300 -0.001 0.000 1.046 133 R HN 0.221 nan 8.270 nan 0.000 0.508 134 N N -0.816 117.865 118.700 -0.032 0.000 2.428 134 N HA 0.040 4.780 4.740 -0.000 0.000 0.249 134 N C -0.546 174.940 175.510 -0.039 0.000 1.092 134 N CA 0.321 53.353 53.050 -0.029 0.000 0.833 134 N CB 1.383 39.859 38.487 -0.017 0.000 1.575 134 N HN -0.071 nan 8.380 nan 0.000 0.476 135 V N 0.913 120.798 119.914 -0.048 0.000 2.733 135 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 135 V C -1.551 174.497 176.094 -0.076 0.000 1.084 135 V CA -0.754 61.515 62.300 -0.052 0.000 0.905 135 V CB 1.540 33.346 31.823 -0.030 0.000 1.010 135 V HN 0.208 nan 8.190 nan 0.000 0.424 136 A N 6.009 128.775 122.820 -0.091 0.000 2.260 136 A HA 0.741 5.061 4.320 -0.000 0.000 0.314 136 A C -0.569 176.990 177.584 -0.041 0.000 1.257 136 A CA -0.442 51.532 52.037 -0.105 0.000 0.871 136 A CB 1.203 20.114 19.000 -0.148 0.000 1.166 136 A HN 1.093 nan 8.150 nan 0.000 0.522 137 V N 4.669 124.574 119.914 -0.015 0.000 2.339 137 V HA 0.221 4.341 4.120 -0.000 0.000 0.261 137 V C 0.028 176.120 176.094 -0.002 0.000 1.058 137 V CA -0.158 62.136 62.300 -0.011 0.000 0.897 137 V CB 0.755 32.576 31.823 -0.004 0.000 1.052 137 V HN 0.620 nan 8.190 nan 0.000 0.480 138 V N 5.375 125.277 119.914 -0.020 0.000 2.532 138 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 138 V C 0.209 176.277 176.094 -0.044 0.000 1.041 138 V CA -0.884 61.405 62.300 -0.018 0.000 0.926 138 V CB 1.952 33.766 31.823 -0.015 0.000 0.992 138 V HN 0.791 nan 8.190 nan 0.000 0.457 139 K N 4.996 125.379 120.400 -0.029 0.000 2.281 139 K HA 0.519 4.839 4.320 -0.000 0.000 0.272 139 K C -0.705 175.871 176.600 -0.041 0.000 1.048 139 K CA -0.502 55.762 56.287 -0.037 0.000 0.898 139 K CB 0.629 33.118 32.500 -0.019 0.000 1.128 139 K HN 0.578 nan 8.250 nan 0.000 0.460 140 L N 5.774 126.952 121.223 -0.074 0.000 2.472 140 L HA 0.191 4.531 4.340 -0.000 0.000 0.260 140 L C -1.025 175.830 176.870 -0.025 0.000 1.209 140 L CA -1.750 53.050 54.840 -0.066 0.000 0.817 140 L CB 0.434 42.405 42.059 -0.146 0.000 1.106 140 L HN 0.596 nan 8.230 nan 0.000 0.479 141 P HA -0.178 nan 4.420 nan 0.000 0.222 141 P C 1.161 178.464 177.300 0.006 0.000 1.142 141 P CA 1.336 64.443 63.100 0.012 0.000 0.788 141 P CB 0.067 31.784 31.700 0.029 0.000 0.767 142 S N -1.825 113.873 115.700 -0.003 0.000 2.562 142 S HA 0.254 4.724 4.470 -0.000 0.000 0.221 142 S C 1.692 176.286 174.600 -0.010 0.000 0.975 142 S CA 0.695 58.893 58.200 -0.003 0.000 0.918 142 S CB -1.015 62.182 63.200 -0.005 0.000 0.772 142 S HN 0.313 nan 8.310 nan 0.000 0.531 143 G N 1.018 109.808 108.800 -0.016 0.000 2.194 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 143 G C -0.163 174.721 174.900 -0.027 0.000 0.987 143 G CA 0.154 45.244 45.100 -0.017 0.000 0.635 143 G HN 0.802 nan 8.290 nan 0.000 0.520 144 E N 1.356 121.531 120.200 -0.041 0.000 2.316 144 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 144 E C 0.737 177.296 176.600 -0.069 0.000 1.029 144 E CA -0.758 55.610 56.400 -0.053 0.000 0.871 144 E CB 0.194 29.855 29.700 -0.066 0.000 1.022 144 E HN 0.150 nan 8.360 nan 0.000 0.418 145 M N 4.186 123.753 119.600 -0.056 0.000 2.220 145 M HA 0.149 4.629 4.480 -0.000 0.000 0.343 145 M C -0.293 175.961 176.300 -0.078 0.000 1.470 145 M CA 0.085 55.352 55.300 -0.056 0.000 1.161 145 M CB 0.024 32.602 32.600 -0.036 0.000 1.737 145 M HN 0.337 nan 8.290 nan 0.000 0.464 146 K N 3.436 123.773 120.400 -0.104 0.000 2.274 146 K HA 0.422 4.742 4.320 -0.000 0.000 0.262 146 K C -0.762 175.784 176.600 -0.090 0.000 0.961 146 K CA -0.380 55.825 56.287 -0.135 0.000 0.833 146 K CB 1.235 33.578 32.500 -0.262 0.000 1.102 146 K HN 0.493 nan 8.250 nan 0.000 0.436 147 R N 4.210 124.672 120.500 -0.065 0.000 2.234 147 R HA 0.414 4.754 4.340 -0.000 0.000 0.324 147 R C -0.541 175.742 176.300 -0.027 0.000 1.054 147 R CA -0.306 55.770 56.100 -0.039 0.000 0.912 147 R CB 0.492 30.776 30.300 -0.027 0.000 1.030 147 R HN 0.487 nan 8.270 nan 0.000 0.455 148 L N 1.057 122.269 121.223 -0.019 0.000 2.333 148 L HA 0.329 4.669 4.340 -0.000 0.000 0.263 148 L C -0.295 176.570 176.870 -0.009 0.000 1.014 148 L CA -1.196 53.647 54.840 0.005 0.000 0.820 148 L CB 2.020 44.097 42.059 0.031 0.000 1.352 148 L HN 0.515 nan 8.230 nan 0.000 0.421 149 D N 3.012 123.415 120.400 0.005 0.000 2.417 149 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 149 D C -1.634 174.648 176.300 -0.031 0.000 1.166 149 D CA -1.495 52.498 54.000 -0.012 0.000 0.881 149 D CB 1.578 42.380 40.800 0.002 0.000 1.164 149 D HN 0.227 nan 8.370 nan 0.000 0.467 150 P HA -0.155 nan 4.420 nan 0.000 0.226 150 P C 0.857 178.118 177.300 -0.064 0.000 1.146 150 P CA 0.703 63.738 63.100 -0.109 0.000 0.773 150 P CB 0.485 32.087 31.700 -0.163 0.000 0.772 151 Q N -0.884 118.894 119.800 -0.036 0.000 2.444 151 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 151 Q C 0.145 176.139 176.000 -0.011 0.000 0.948 151 Q CA 0.072 55.863 55.803 -0.021 0.000 0.946 151 Q CB -1.032 27.698 28.738 -0.014 0.000 1.027 151 Q HN 0.142 nan 8.270 nan 0.000 0.513 152 C N 2.356 121.655 119.300 -0.002 0.000 2.555 152 C HA 0.265 4.725 4.460 -0.000 0.000 0.385 152 C C 0.544 175.537 174.990 0.006 0.000 1.296 152 C CA -0.597 58.432 59.018 0.018 0.000 1.757 152 C CB -0.784 26.986 27.740 0.050 0.000 2.445 152 C HN 0.379 nan 8.230 nan 0.000 0.571 153 R N 2.216 122.705 120.500 -0.018 0.000 2.738 153 R HA 0.591 4.931 4.340 -0.000 0.000 0.268 153 R C 0.082 176.324 176.300 -0.095 0.000 1.062 153 R CA 0.067 56.106 56.100 -0.102 0.000 1.158 153 R CB 0.495 30.668 30.300 -0.212 0.000 1.046 153 R HN 0.852 nan 8.270 nan 0.000 0.493 154 A N 0.498 123.217 122.820 -0.167 0.000 2.566 154 A HA 0.434 4.754 4.320 -0.000 0.000 0.290 154 A C -1.161 176.393 177.584 -0.051 0.000 1.071 154 A CA -0.717 51.301 52.037 -0.031 0.000 0.658 154 A CB 1.841 20.878 19.000 0.061 0.000 1.285 154 A HN 0.519 nan 8.150 nan 0.000 0.427 155 T N 1.280 115.878 114.554 0.073 0.000 2.824 155 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 155 T C 0.019 174.752 174.700 0.055 0.000 0.995 155 T CA -0.088 62.054 62.100 0.070 0.000 1.009 155 T CB 0.587 69.536 68.868 0.136 0.000 0.955 155 T HN 0.446 nan 8.240 nan 0.000 0.452 156 I N 2.742 123.334 120.570 0.037 0.000 2.529 156 I HA 0.529 4.699 4.170 -0.000 0.000 0.284 156 I C 1.135 177.270 176.117 0.029 0.000 1.082 156 I CA 0.451 61.769 61.300 0.030 0.000 1.406 156 I CB 0.304 38.316 38.000 0.020 0.000 1.405 156 I HN 0.922 nan 8.210 nan 0.000 0.548 157 G N 4.200 113.016 108.800 0.027 0.000 2.498 157 G HA2 0.048 4.008 3.960 -0.000 0.000 0.651 157 G HA3 0.048 4.008 3.960 -0.000 0.000 0.651 157 G C -0.791 174.124 174.900 0.026 0.000 1.284 157 G CA -0.515 44.598 45.100 0.022 0.000 0.950 157 G HN 0.907 nan 8.290 nan 0.000 0.511 158 V N -1.952 117.974 119.914 0.020 0.000 2.966 158 V HA 0.866 4.986 4.120 -0.000 0.000 0.317 158 V C 1.040 177.144 176.094 0.017 0.000 1.070 158 V CA -0.658 61.654 62.300 0.020 0.000 1.008 158 V CB 1.510 33.342 31.823 0.014 0.000 1.070 158 V HN 1.461 nan 8.190 nan 0.000 0.457 159 V N 2.474 122.398 119.914 0.016 0.000 2.637 159 V HA 0.493 4.613 4.120 -0.000 0.000 0.296 159 V C 1.191 177.286 176.094 0.002 0.000 1.046 159 V CA 0.436 62.741 62.300 0.009 0.000 1.066 159 V CB 0.418 32.243 31.823 0.005 0.000 0.968 159 V HN 1.385 nan 8.190 nan 0.000 0.483 160 A N 3.669 126.488 122.820 -0.002 0.000 2.429 160 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 160 A C 1.547 179.127 177.584 -0.008 0.000 1.088 160 A CA 0.442 52.476 52.037 -0.005 0.000 0.784 160 A CB -0.470 18.526 19.000 -0.006 0.000 1.038 160 A HN 2.298 nan 8.150 nan 0.000 0.501 161 G N -0.647 108.150 108.800 -0.006 0.000 2.143 161 G HA2 0.072 4.032 3.960 -0.000 0.000 0.249 161 G HA3 0.072 4.032 3.960 -0.000 0.000 0.249 161 G C 0.956 175.849 174.900 -0.012 0.000 0.981 161 G CA 0.558 45.654 45.100 -0.008 0.000 0.665 161 G HN 2.086 nan 8.290 nan 0.000 0.528 162 G N -1.147 107.647 108.800 -0.009 0.000 2.464 162 G HA2 0.469 4.429 3.960 -0.000 0.000 0.231 162 G HA3 0.469 4.429 3.960 -0.000 0.000 0.231 162 G C 1.559 176.449 174.900 -0.016 0.000 1.267 162 G CA 1.619 46.712 45.100 -0.011 0.000 0.863 162 G HN 1.952 nan 8.290 nan 0.000 0.559 163 G N 1.099 109.887 108.800 -0.019 0.000 2.195 163 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 163 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 163 G C 1.425 176.300 174.900 -0.042 0.000 0.984 163 G CA 1.010 46.094 45.100 -0.027 0.000 0.633 163 G HN 0.922 nan 8.290 nan 0.000 0.525 164 R N 0.176 120.649 120.500 -0.044 0.000 2.119 164 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 164 R C 2.341 178.579 176.300 -0.103 0.000 1.146 164 R CA 2.447 58.506 56.100 -0.068 0.000 0.962 164 R CB -0.632 29.637 30.300 -0.052 0.000 0.863 164 R HN 0.385 nan 8.270 nan 0.000 0.442 165 T N 0.869 115.378 114.554 -0.075 0.000 3.035 165 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 165 T C 0.801 175.454 174.700 -0.078 0.000 1.109 165 T CA 1.147 63.199 62.100 -0.079 0.000 1.119 165 T CB -0.144 68.705 68.868 -0.031 0.000 0.900 165 T HN 0.370 nan 8.240 nan 0.000 0.503 166 D N 0.919 121.280 120.400 -0.065 0.000 2.310 166 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 166 D C 0.950 177.211 176.300 -0.064 0.000 0.965 166 D CA 0.781 54.750 54.000 -0.051 0.000 0.879 166 D CB 0.226 41.004 40.800 -0.037 0.000 0.921 166 D HN 0.375 nan 8.370 nan 0.000 0.510 167 K N 1.968 122.306 120.400 -0.103 0.000 2.206 167 K HA 0.258 4.578 4.320 -0.000 0.000 0.264 167 K C -2.482 174.023 176.600 -0.159 0.000 0.967 167 K CA -1.677 54.545 56.287 -0.109 0.000 0.844 167 K CB 1.976 34.408 32.500 -0.113 0.000 1.099 167 K HN -0.199 nan 8.250 nan 0.000 0.441 168 P HA 0.012 nan 4.420 nan 0.000 0.272 168 P C 0.100 177.366 177.300 -0.058 0.000 1.223 168 P CA -0.076 62.996 63.100 -0.046 0.000 0.784 168 P CB 0.452 32.166 31.700 0.023 0.000 0.923 169 F N 0.694 120.653 119.950 0.016 0.000 2.502 169 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 169 F C 2.162 177.977 175.800 0.025 0.000 1.111 169 F CA 0.819 58.827 58.000 0.013 0.000 1.445 169 F CB -0.142 38.861 39.000 0.004 0.000 1.081 169 F HN 0.054 nan 8.300 nan 0.000 0.558 170 V N -1.340 118.693 119.914 0.198 0.000 0.497 170 V HA -0.448 3.672 4.120 -0.000 0.000 0.092 170 V C 0.243 176.416 176.094 0.133 0.000 2.331 170 V CA 2.377 64.755 62.300 0.130 0.000 3.613 170 V CB -1.530 30.349 31.823 0.093 0.000 0.899 170 V HN 0.485 nan 8.190 nan 0.000 0.942 171 K N -0.746 119.747 120.400 0.155 0.000 2.477 171 K HA 0.900 5.220 4.320 -0.000 0.000 0.255 171 K C 0.652 177.325 176.600 0.122 0.000 0.952 171 K CA -0.194 56.168 56.287 0.125 0.000 0.826 171 K CB 2.403 34.963 32.500 0.100 0.000 1.331 171 K HN 0.306 nan 8.250 nan 0.000 0.437 172 A N 2.109 125.009 122.820 0.133 0.000 1.884 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 172 A C 2.105 179.768 177.584 0.131 0.000 1.197 172 A CA 2.498 54.664 52.037 0.214 0.000 0.637 172 A CB -1.720 17.432 19.000 0.253 0.000 0.827 172 A HN 1.003 nan 8.150 nan 0.000 0.450 173 G N -0.344 108.505 108.800 0.082 0.000 2.507 173 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 173 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 173 G C 1.397 176.310 174.900 0.023 0.000 1.119 173 G CA 1.371 46.471 45.100 -0.000 0.000 0.751 173 G HN 0.574 nan 8.290 nan 0.000 0.574 174 N N 0.502 119.267 118.700 0.108 0.000 2.080 174 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 174 N C 2.146 177.639 175.510 -0.029 0.000 1.036 174 N CA 0.739 53.910 53.050 0.203 0.000 0.846 174 N CB -0.341 38.346 38.487 0.334 0.000 1.015 174 N HN 0.073 nan 8.380 nan 0.000 0.423 175 K N 0.864 121.015 120.400 -0.415 0.000 2.044 175 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 175 K C 1.968 177.973 176.600 -0.992 0.000 1.049 175 K CA 1.344 56.988 56.287 -1.071 0.000 0.927 175 K CB -0.797 30.982 32.500 -1.202 0.000 0.713 175 K HN 0.391 nan 8.250 nan 0.000 0.443 176 H N 0.280 118.744 119.070 -1.010 0.000 2.267 176 H HA -0.185 4.371 4.556 -0.000 0.000 0.291 176 H C 2.060 177.126 175.328 -0.437 0.000 1.094 176 H CA 2.480 58.090 56.048 -0.730 0.000 1.227 176 H CB -0.166 29.372 29.762 -0.374 0.000 1.351 176 H HN 0.350 nan 8.280 nan 0.000 0.483 177 H N 0.042 119.012 119.070 -0.167 0.000 2.387 177 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 177 H C 2.367 177.606 175.328 -0.148 0.000 1.090 177 H CA 1.552 57.524 56.048 -0.127 0.000 1.332 177 H CB -0.186 29.591 29.762 0.026 0.000 1.386 177 H HN 0.468 nan 8.280 nan 0.000 0.516 178 K N 0.236 120.608 120.400 -0.047 0.000 2.031 178 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 178 K C 2.120 178.646 176.600 -0.123 0.000 1.049 178 K CA 0.964 57.234 56.287 -0.028 0.000 0.939 178 K CB 0.047 32.569 32.500 0.037 0.000 0.717 178 K HN -0.026 nan 8.250 nan 0.000 0.438 179 M N 1.621 121.040 119.600 -0.301 0.000 2.202 179 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 179 M C 1.796 177.997 176.300 -0.165 0.000 1.063 179 M CA 1.521 56.662 55.300 -0.264 0.000 1.097 179 M CB -0.112 32.232 32.600 -0.428 0.000 1.382 179 M HN 0.024 nan 8.290 nan 0.000 0.413 180 K N -0.525 119.740 120.400 -0.225 0.000 2.574 180 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 180 K C 0.574 177.143 176.600 -0.050 0.000 1.035 180 K CA 0.928 57.118 56.287 -0.161 0.000 0.982 180 K CB 0.028 32.380 32.500 -0.246 0.000 0.795 180 K HN 0.311 nan 8.250 nan 0.000 0.491 181 A N 0.668 123.481 122.820 -0.011 0.000 2.594 181 A HA 0.282 4.602 4.320 -0.000 0.000 0.287 181 A C -0.294 177.373 177.584 0.138 0.000 1.227 181 A CA -0.577 51.507 52.037 0.077 0.000 0.952 181 A CB 0.251 19.311 19.000 0.100 0.000 1.161 181 A HN 0.020 nan 8.150 nan 0.000 0.524 182 R N -1.881 118.665 120.500 0.077 0.000 2.846 182 R HA 0.509 4.849 4.340 -0.000 0.000 0.263 182 R C 0.091 176.435 176.300 0.074 0.000 1.080 182 R CA -0.258 55.908 56.100 0.110 0.000 0.961 182 R CB 0.790 31.127 30.300 0.062 0.000 1.231 182 R HN 0.149 nan 8.270 nan 0.000 0.465 183 G N 0.725 109.581 108.800 0.093 0.000 3.860 183 G HA2 0.318 4.278 3.960 -0.000 0.000 0.269 183 G HA3 0.318 4.278 3.960 -0.000 0.000 0.269 183 G C -0.712 174.250 174.900 0.103 0.000 1.112 183 G CA 0.090 45.241 45.100 0.084 0.000 1.674 183 G HN 0.258 nan 8.290 nan 0.000 0.628 184 T N 0.014 114.618 114.554 0.083 0.000 2.916 184 T HA 0.407 4.757 4.350 -0.000 0.000 0.298 184 T C -0.564 174.190 174.700 0.091 0.000 1.031 184 T CA -0.769 61.397 62.100 0.110 0.000 0.993 184 T CB 2.440 71.364 68.868 0.094 0.000 1.045 184 T HN 0.257 nan 8.240 nan 0.000 0.454 185 K N 2.048 122.517 120.400 0.115 0.000 2.248 185 K HA 0.514 4.834 4.320 -0.000 0.000 0.281 185 K C -1.603 175.094 176.600 0.161 0.000 1.054 185 K CA -0.597 55.710 56.287 0.034 0.000 0.903 185 K CB 0.535 32.997 32.500 -0.063 0.000 1.077 185 K HN 0.675 nan 8.250 nan 0.000 0.474 186 W N 6.842 128.105 121.300 -0.062 0.000 3.107 186 W HA 0.500 5.160 4.660 -0.000 0.000 0.331 186 W C -2.233 174.263 176.519 -0.039 0.000 1.204 186 W CA -1.553 55.764 57.345 -0.046 0.000 1.184 186 W CB 1.143 30.565 29.460 -0.064 0.000 1.421 186 W HN 0.626 nan 8.180 nan 0.000 0.544 187 P HA 0.339 nan 4.420 nan 0.000 0.307 187 P C -1.246 175.710 177.300 -0.572 0.000 1.306 187 P CA -0.175 62.010 63.100 -1.524 0.000 0.742 187 P CB 0.769 31.552 31.700 -1.529 0.000 1.349 188 N N -0.880 117.563 118.700 -0.429 0.000 2.372 188 N HA 0.321 5.061 4.740 -0.000 0.000 0.285 188 N C -0.903 174.514 175.510 -0.156 0.000 1.008 188 N CA -0.459 52.481 53.050 -0.183 0.000 0.880 188 N CB 1.986 40.430 38.487 -0.072 0.000 1.239 188 N HN 0.066 nan 8.380 nan 0.000 0.484 189 V N 2.702 122.544 119.914 -0.120 0.000 2.407 189 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 189 V C 0.729 176.766 176.094 -0.096 0.000 1.037 189 V CA -0.749 61.489 62.300 -0.103 0.000 0.900 189 V CB 0.786 32.555 31.823 -0.090 0.000 0.983 189 V HN 0.488 nan 8.190 nan 0.000 0.459 190 R N 2.971 123.423 120.500 -0.079 0.000 2.623 190 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 190 R C 1.605 177.825 176.300 -0.132 0.000 1.043 190 R CA 0.718 56.772 56.100 -0.077 0.000 1.083 190 R CB 0.253 30.537 30.300 -0.027 0.000 0.974 190 R HN 0.910 nan 8.270 nan 0.000 0.436 191 G N 1.241 109.890 108.800 -0.252 0.000 2.480 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 191 G C 1.172 176.034 174.900 -0.063 0.000 1.200 191 G CA 0.770 45.556 45.100 -0.524 0.000 0.782 191 G HN 0.403 nan 8.290 nan 0.000 0.554 192 V N 1.421 121.400 119.914 0.109 0.000 2.764 192 V HA -0.124 3.996 4.120 -0.000 0.000 0.261 192 V C 2.900 179.023 176.094 0.048 0.000 1.108 192 V CA 1.754 64.121 62.300 0.112 0.000 1.129 192 V CB -0.613 31.246 31.823 0.060 0.000 0.701 192 V HN 0.509 nan 8.190 nan 0.000 0.495 193 A N -1.486 121.342 122.820 0.013 0.000 2.308 193 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 193 A C 1.001 178.587 177.584 0.002 0.000 1.216 193 A CA 0.083 52.122 52.037 0.004 0.000 0.864 193 A CB -0.131 18.861 19.000 -0.014 0.000 0.902 193 A HN 0.498 nan 8.150 nan 0.000 0.499 194 M N -0.383 119.223 119.600 0.010 0.000 2.679 194 M HA 0.321 4.801 4.480 -0.000 0.000 0.287 194 M C -0.388 175.937 176.300 0.041 0.000 1.202 194 M CA -0.950 54.361 55.300 0.018 0.000 0.911 194 M CB 0.330 32.939 32.600 0.016 0.000 1.556 194 M HN 0.027 nan 8.290 nan 0.000 0.511 195 N N 0.398 119.121 118.700 0.037 0.000 2.467 195 N HA 0.196 4.936 4.740 -0.000 0.000 0.262 195 N C 0.539 176.080 175.510 0.052 0.000 1.234 195 N CA 0.060 53.133 53.050 0.038 0.000 0.952 195 N CB 1.086 39.589 38.487 0.026 0.000 1.158 195 N HN 0.773 nan 8.380 nan 0.000 0.463 196 A N 1.187 124.033 122.820 0.043 0.000 2.024 196 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 196 A C 1.966 179.569 177.584 0.032 0.000 1.164 196 A CA 1.184 53.246 52.037 0.042 0.000 0.643 196 A CB -0.457 18.560 19.000 0.028 0.000 0.806 196 A HN 0.485 nan 8.150 nan 0.000 0.451 197 V N -0.293 119.637 119.914 0.026 0.000 3.041 197 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 197 V C 1.125 177.230 176.094 0.019 0.000 1.105 197 V CA 2.163 64.472 62.300 0.016 0.000 1.125 197 V CB -0.406 31.425 31.823 0.013 0.000 0.730 197 V HN 0.530 nan 8.190 nan 0.000 0.479 198 D N -1.458 118.967 120.400 0.041 0.000 2.389 198 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 198 D C 0.243 176.606 176.300 0.105 0.000 1.055 198 D CA 0.365 54.398 54.000 0.055 0.000 0.856 198 D CB 0.494 41.326 40.800 0.054 0.000 0.957 198 D HN 0.674 nan 8.370 nan 0.000 0.509 199 H N -1.754 117.298 119.070 -0.031 0.000 3.094 199 H HA 0.188 4.744 4.556 -0.000 0.000 0.335 199 H C -2.278 173.016 175.328 -0.058 0.000 1.254 199 H CA -0.882 55.125 56.048 -0.068 0.000 1.240 199 H CB 1.901 31.620 29.762 -0.071 0.000 1.936 199 H HN -0.343 nan 8.280 nan 0.000 0.536 200 P HA -0.117 nan 4.420 nan 0.000 0.218 200 P C 0.508 177.899 177.300 0.151 0.000 1.146 200 P CA 1.514 64.435 63.100 -0.298 0.000 0.813 200 P CB 0.090 31.473 31.700 -0.528 0.000 0.778 201 F N -1.908 118.155 119.950 0.190 0.000 2.727 201 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 201 F C 1.800 177.649 175.800 0.082 0.000 1.097 201 F CA -0.907 57.194 58.000 0.168 0.000 1.330 201 F CB 0.024 39.163 39.000 0.232 0.000 1.084 201 F HN -0.109 nan 8.300 nan 0.000 0.578 202 G N 0.470 109.429 108.800 0.265 0.000 2.653 202 G HA2 0.422 4.382 3.960 -0.000 0.000 0.265 202 G HA3 0.422 4.382 3.960 -0.000 0.000 0.265 202 G C 0.467 175.407 174.900 0.067 0.000 1.237 202 G CA 0.382 45.563 45.100 0.135 0.000 0.946 202 G HN 0.482 nan 8.290 nan 0.000 0.522 203 G N -1.584 107.243 108.800 0.045 0.000 2.584 203 G HA2 0.458 4.418 3.960 -0.000 0.000 0.229 203 G HA3 0.458 4.418 3.960 -0.000 0.000 0.229 203 G C 0.773 175.690 174.900 0.028 0.000 1.320 203 G CA 0.578 45.696 45.100 0.030 0.000 0.891 203 G HN 2.852 nan 8.290 nan 0.000 0.573 204 G N -1.435 107.389 108.800 0.040 0.000 3.177 204 G HA2 0.338 4.298 3.960 -0.000 0.000 0.682 204 G HA3 0.338 4.298 3.960 -0.000 0.000 0.682 204 G C 1.795 176.758 174.900 0.105 0.000 1.002 204 G CA 0.705 45.862 45.100 0.096 0.000 0.910 204 G HN 2.502 nan 8.290 nan 0.000 0.538 205 G N 3.134 111.990 108.800 0.092 0.000 2.681 205 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 205 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 205 G C 1.081 176.019 174.900 0.064 0.000 1.210 205 G CA 1.703 46.839 45.100 0.059 0.000 0.783 205 G HN 1.337 nan 8.290 nan 0.000 0.609 206 R N -0.043 120.506 120.500 0.081 0.000 2.607 206 R HA 0.520 4.860 4.340 -0.000 0.000 0.261 206 R C -0.642 175.772 176.300 0.189 0.000 1.051 206 R CA -0.716 55.429 56.100 0.074 0.000 1.110 206 R CB 0.872 31.169 30.300 -0.006 0.000 1.158 206 R HN 0.216 nan 8.270 nan 0.000 0.543 207 Q N 1.164 121.046 119.800 0.136 0.000 2.279 207 Q HA 0.219 4.559 4.340 -0.000 0.000 0.256 207 Q C -1.088 175.040 176.000 0.214 0.000 0.937 207 Q CA -0.177 55.710 55.803 0.139 0.000 0.933 207 Q CB 0.984 29.761 28.738 0.064 0.000 1.189 207 Q HN 0.830 nan 8.270 nan 0.000 0.417 208 H N -0.328 118.715 119.070 -0.045 0.000 3.120 208 H HA 0.298 4.854 4.556 -0.000 0.000 0.314 208 H C -3.047 172.187 175.328 -0.157 0.000 1.151 208 H CA -1.784 54.207 56.048 -0.094 0.000 1.404 208 H CB 0.425 30.143 29.762 -0.073 0.000 2.031 208 H HN 0.344 nan 8.280 nan 0.000 0.513 209 P HA 0.077 nan 4.420 nan 0.000 0.270 209 P C 0.725 177.732 177.300 -0.489 0.000 1.223 209 P CA 0.347 63.015 63.100 -0.721 0.000 0.785 209 P CB 1.116 32.052 31.700 -1.273 0.000 0.923 210 G N 1.100 109.710 108.800 -0.316 0.000 2.603 210 G HA2 0.006 3.966 3.960 -0.000 0.000 0.214 210 G HA3 0.006 3.966 3.960 -0.000 0.000 0.214 210 G C 0.642 175.499 174.900 -0.071 0.000 1.140 210 G CA 0.354 45.350 45.100 -0.173 0.000 0.800 210 G HN 0.441 nan 8.290 nan 0.000 0.533 211 K N -0.588 119.774 120.400 -0.063 0.000 2.137 211 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 211 K C -2.682 173.899 176.600 -0.032 0.000 1.048 211 K CA -1.672 54.609 56.287 -0.009 0.000 0.873 211 K CB 1.363 33.892 32.500 0.048 0.000 1.442 211 K HN -0.168 nan 8.250 nan 0.000 0.467 212 P HA 0.176 nan 4.420 nan 0.000 0.277 212 P C -0.717 176.622 177.300 0.066 0.000 1.240 212 P CA -0.210 62.898 63.100 0.012 0.000 0.798 212 P CB 0.887 32.601 31.700 0.023 0.000 0.979 213 K N -0.032 120.411 120.400 0.072 0.000 2.418 213 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 213 K C 0.464 177.158 176.600 0.157 0.000 1.035 213 K CA 0.401 56.806 56.287 0.197 0.000 1.003 213 K CB 0.046 32.653 32.500 0.179 0.000 0.793 213 K HN 0.318 nan 8.250 nan 0.000 0.494 214 S N 1.875 117.630 115.700 0.093 0.000 2.416 214 S HA 0.141 4.611 4.470 -0.000 0.000 0.302 214 S C -0.254 174.381 174.600 0.059 0.000 1.120 214 S CA -0.462 57.779 58.200 0.068 0.000 1.067 214 S CB 0.052 63.280 63.200 0.047 0.000 1.057 214 S HN 0.110 nan 8.310 nan 0.000 0.518 215 I N 3.208 123.811 120.570 0.054 0.000 2.566 215 I HA 0.396 4.566 4.170 -0.000 0.000 0.303 215 I C 0.497 176.626 176.117 0.020 0.000 0.983 215 I CA -0.212 61.108 61.300 0.034 0.000 1.235 215 I CB 1.668 39.680 38.000 0.020 0.000 1.386 215 I HN 0.530 nan 8.210 nan 0.000 0.494 216 S N 6.024 121.731 115.700 0.013 0.000 2.585 216 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 216 S C 1.310 175.912 174.600 0.003 0.000 1.339 216 S CA -0.203 58.002 58.200 0.008 0.000 1.028 216 S CB 0.764 63.968 63.200 0.006 0.000 0.906 216 S HN 0.679 nan 8.310 nan 0.000 0.528 217 R N 1.893 122.395 120.500 0.004 0.000 2.127 217 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 217 R C 1.078 177.376 176.300 -0.003 0.000 1.134 217 R CA 1.308 57.409 56.100 0.001 0.000 0.975 217 R CB -0.804 29.498 30.300 0.003 0.000 0.865 217 R HN 0.714 nan 8.270 nan 0.000 0.447 218 N N 0.557 119.255 118.700 -0.004 0.000 2.467 218 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 218 N C 0.282 175.785 175.510 -0.011 0.000 1.106 218 N CA 0.267 53.313 53.050 -0.007 0.000 0.892 218 N CB 0.076 38.560 38.487 -0.005 0.000 0.969 218 N HN 0.062 nan 8.380 nan 0.000 0.454 219 A N 3.217 126.029 122.820 -0.013 0.000 2.540 219 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 219 A C -1.759 175.809 177.584 -0.027 0.000 1.061 219 A CA -0.778 51.247 52.037 -0.020 0.000 0.758 219 A CB -0.135 18.852 19.000 -0.022 0.000 0.991 219 A HN 0.059 nan 8.150 nan 0.000 0.502 220 P HA 0.202 nan 4.420 nan 0.000 0.272 220 P C -2.780 174.492 177.300 -0.046 0.000 1.230 220 P CA -1.328 61.751 63.100 -0.035 0.000 0.788 220 P CB -0.103 31.577 31.700 -0.033 0.000 0.949 221 P HA 0.083 nan 4.420 nan 0.000 0.271 221 P C 0.794 178.054 177.300 -0.067 0.000 1.226 221 P CA 0.793 63.860 63.100 -0.056 0.000 0.765 221 P CB 0.232 31.902 31.700 -0.050 0.000 0.835 222 G N 3.537 112.284 108.800 -0.088 0.000 2.316 222 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 222 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 222 G C 1.059 175.870 174.900 -0.147 0.000 0.999 222 G CA 0.084 45.121 45.100 -0.106 0.000 0.649 222 G HN 0.588 nan 8.290 nan 0.000 0.489 223 R N 0.651 121.075 120.500 -0.126 0.000 2.369 223 R HA 0.264 4.604 4.340 -0.000 0.000 0.210 223 R C 1.027 177.245 176.300 -0.135 0.000 0.881 223 R CA 0.350 56.367 56.100 -0.138 0.000 1.031 223 R CB 0.109 30.358 30.300 -0.086 0.000 1.184 223 R HN 0.134 nan 8.270 nan 0.000 0.581 224 K N 2.506 122.845 120.400 -0.103 0.000 2.083 224 K HA 0.092 4.412 4.320 -0.000 0.000 0.246 224 K C -0.675 175.869 176.600 -0.094 0.000 1.160 224 K CA -0.151 56.090 56.287 -0.076 0.000 1.060 224 K CB 0.119 32.590 32.500 -0.048 0.000 1.417 224 K HN 0.077 nan 8.250 nan 0.000 0.329 225 V N -0.426 119.407 119.914 -0.134 0.000 3.141 225 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 225 V C 0.514 176.561 176.094 -0.078 0.000 1.157 225 V CA 0.015 62.225 62.300 -0.149 0.000 1.041 225 V CB 1.100 32.720 31.823 -0.338 0.000 1.071 225 V HN 0.781 nan 8.190 nan 0.000 0.441 226 G N 1.491 110.290 108.800 -0.003 0.000 2.527 226 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.262 226 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.262 226 G C -0.548 174.420 174.900 0.113 0.000 1.153 226 G CA 0.415 45.607 45.100 0.153 0.000 0.954 226 G HN 1.114 nan 8.290 nan 0.000 0.552 227 D N 1.915 122.388 120.400 0.121 0.000 2.500 227 D HA 0.456 5.096 4.640 -0.000 0.000 0.219 227 D C 0.727 177.060 176.300 0.056 0.000 1.137 227 D CA -0.119 53.929 54.000 0.080 0.000 0.946 227 D CB 0.106 40.953 40.800 0.079 0.000 1.022 227 D HN 0.534 nan 8.370 nan 0.000 0.518 228 I N 1.440 122.035 120.570 0.041 0.000 2.664 228 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 228 I C 1.294 177.426 176.117 0.025 0.000 1.154 228 I CA -0.037 61.279 61.300 0.026 0.000 1.402 228 I CB 0.232 38.243 38.000 0.018 0.000 1.395 228 I HN 0.407 nan 8.210 nan 0.000 0.545 229 A N 4.594 127.427 122.820 0.022 0.000 2.715 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.301 229 A C 0.930 178.527 177.584 0.021 0.000 1.515 229 A CA 0.828 52.877 52.037 0.019 0.000 0.816 229 A CB -2.166 16.842 19.000 0.014 0.000 1.004 229 A HN 0.958 nan 8.150 nan 0.000 0.483 230 S N -1.002 114.714 115.700 0.027 0.000 2.575 230 S HA 0.225 4.695 4.470 -0.000 0.000 0.295 230 S C 0.839 175.452 174.600 0.022 0.000 1.267 230 S CA 0.425 58.641 58.200 0.027 0.000 1.074 230 S CB 0.802 64.022 63.200 0.033 0.000 0.829 230 S HN 0.540 nan 8.310 nan 0.000 0.497 231 K N 2.377 122.788 120.400 0.019 0.000 2.365 231 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 231 K C 0.926 177.536 176.600 0.016 0.000 1.045 231 K CA 0.789 57.086 56.287 0.016 0.000 0.962 231 K CB -0.129 32.379 32.500 0.014 0.000 0.759 231 K HN 0.903 nan 8.250 nan 0.000 0.469 232 R N -1.469 119.042 120.500 0.019 0.000 2.832 232 R HA 0.224 4.564 4.340 -0.000 0.000 0.283 232 R C -1.271 175.042 176.300 0.022 0.000 0.998 232 R CA -0.886 55.225 56.100 0.018 0.000 0.843 232 R CB 0.641 30.950 30.300 0.016 0.000 1.332 232 R HN -0.019 nan 8.270 nan 0.000 0.490 233 T N -2.885 111.681 114.554 0.021 0.000 2.754 233 T HA 0.807 5.157 4.350 -0.000 0.000 0.296 233 T C 0.624 175.336 174.700 0.020 0.000 1.205 233 T CA -0.253 61.861 62.100 0.024 0.000 1.009 233 T CB 1.204 70.088 68.868 0.027 0.000 1.368 233 T HN 1.742 nan 8.240 nan 0.000 0.509 234 G N 0.750 109.563 108.800 0.021 0.000 2.593 234 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.237 234 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.237 234 G C 0.149 175.059 174.900 0.018 0.000 1.312 234 G CA 0.319 45.430 45.100 0.018 0.000 0.896 234 G HN 0.959 nan 8.290 nan 0.000 0.574 235 R N -0.451 120.058 120.500 0.015 0.000 2.428 235 R HA 0.335 4.675 4.340 -0.000 0.000 0.193 235 R C 1.534 177.841 176.300 0.012 0.000 0.852 235 R CA 0.325 56.434 56.100 0.015 0.000 1.055 235 R CB 0.157 30.466 30.300 0.015 0.000 1.343 235 R HN 0.958 nan 8.270 nan 0.000 0.655 236 G N 0.564 109.371 108.800 0.011 0.000 2.539 236 G HA2 0.486 4.446 3.960 -0.000 0.000 0.258 236 G HA3 0.486 4.446 3.960 -0.000 0.000 0.258 236 G C 0.030 174.935 174.900 0.009 0.000 1.202 236 G CA 0.513 45.618 45.100 0.009 0.000 0.851 236 G HN 0.409 nan 8.290 nan 0.000 0.556 237 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.008 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925