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 1vfn_1_A DATA FIRST_RESID 4 DATA SEQUENCE GYTYEDYQDT AKWLLSHTEQ RPQVAVICGS GLGGLVNKLT QAQTFDYSEI DATA SEQUENCE PNFPEXXXXX XXGRLVFGIL NGRACVMMQG RFHMYEGYPF WKVTFPVRVF DATA SEQUENCE RLLGVETLVV TNAAGGLNPN FEVGDIMLIR DHINLPGFSG QNPLRGPNEE DATA SEQUENCE RFGVRFPAMS DAYDRDMRQK AHSTWKQMGE QRELQEGTYV MLGGPNFETV DATA SEQUENCE AECRLLRNLG ADAVGMSTVP EVIVARHCGL RVFGFSLITN KVIMDXXSQG DATA SEQUENCE KANHEEVLEA GKQAAQKLEQ FVSLLMASI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.339 174.900 -0.936 0.000 0.946 4 G CA 0.000 44.180 45.100 -1.533 0.000 0.502 5 Y N 0.717 120.813 120.300 -0.339 0.000 2.496 5 Y HA 0.631 5.181 4.550 -0.000 0.000 0.331 5 Y C 1.004 176.882 175.900 -0.037 0.000 1.140 5 Y CA -0.097 57.883 58.100 -0.200 0.000 1.166 5 Y CB 2.197 40.491 38.460 -0.277 0.000 1.249 5 Y HN 0.634 nan 8.280 nan 0.000 0.479 6 T N -1.470 113.182 114.554 0.162 0.000 2.912 6 T HA 0.102 4.452 4.350 -0.000 0.000 0.280 6 T C 0.627 175.563 174.700 0.393 0.000 0.989 6 T CA -0.582 61.658 62.100 0.233 0.000 0.995 6 T CB 0.756 69.711 68.868 0.145 0.000 1.077 6 T HN 0.667 nan 8.240 nan 0.000 0.531 7 Y N 0.831 121.309 120.300 0.297 0.000 2.151 7 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 7 Y C 2.462 178.542 175.900 0.300 0.000 1.166 7 Y CA 2.008 60.302 58.100 0.323 0.000 1.163 7 Y CB -0.272 38.219 38.460 0.052 0.000 0.974 7 Y HN 0.804 nan 8.280 nan 0.000 0.511 8 E N -0.309 120.041 120.200 0.250 0.000 2.085 8 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 8 E C 1.768 178.414 176.600 0.077 0.000 0.994 8 E CA 1.353 57.839 56.400 0.144 0.000 0.801 8 E CB -0.175 29.606 29.700 0.135 0.000 0.743 8 E HN 0.600 nan 8.360 nan 0.000 0.453 9 D N -0.076 120.367 120.400 0.071 0.000 2.149 9 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 9 D C 1.797 178.076 176.300 -0.036 0.000 0.990 9 D CA 1.165 55.176 54.000 0.018 0.000 0.839 9 D CB -0.359 40.470 40.800 0.049 0.000 0.948 9 D HN 0.297 nan 8.370 nan 0.000 0.460 10 Y N 1.494 121.779 120.300 -0.025 0.000 2.163 10 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 10 Y C 2.732 178.529 175.900 -0.173 0.000 1.136 10 Y CA 1.006 58.983 58.100 -0.205 0.000 1.147 10 Y CB -0.477 37.813 38.460 -0.282 0.000 0.987 10 Y HN -0.018 nan 8.280 nan 0.000 0.509 11 Q N 0.115 119.897 119.800 -0.030 0.000 2.061 11 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 11 Q C 1.708 177.745 176.000 0.063 0.000 0.984 11 Q CA 1.739 57.528 55.803 -0.023 0.000 0.846 11 Q CB -0.300 28.418 28.738 -0.033 0.000 0.902 11 Q HN 0.489 nan 8.270 nan 0.000 0.421 12 D N -0.140 120.305 120.400 0.076 0.000 2.104 12 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 12 D C 1.916 178.310 176.300 0.157 0.000 0.994 12 D CA 1.582 55.650 54.000 0.114 0.000 0.830 12 D CB -0.456 40.400 40.800 0.094 0.000 0.959 12 D HN 0.186 nan 8.370 nan 0.000 0.452 13 T N 0.547 115.182 114.554 0.135 0.000 2.720 13 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 13 T C 1.962 176.799 174.700 0.227 0.000 1.037 13 T CA 1.559 63.765 62.100 0.176 0.000 1.144 13 T CB -0.287 68.712 68.868 0.218 0.000 0.864 13 T HN 0.219 nan 8.240 nan 0.000 0.444 14 A N 1.619 124.538 122.820 0.166 0.000 1.898 14 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 14 A C 2.303 180.000 177.584 0.189 0.000 1.181 14 A CA 1.181 53.325 52.037 0.178 0.000 0.620 14 A CB -0.268 18.804 19.000 0.120 0.000 0.819 14 A HN 0.187 nan 8.150 nan 0.000 0.442 15 K N -1.135 119.369 120.400 0.173 0.000 2.026 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 15 K C 1.642 178.364 176.600 0.203 0.000 1.048 15 K CA 1.355 57.734 56.287 0.155 0.000 0.929 15 K CB -0.748 31.835 32.500 0.139 0.000 0.713 15 K HN 0.763 nan 8.250 nan 0.000 0.439 16 W N 1.909 123.257 121.300 0.079 0.000 2.335 16 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 16 W C 1.813 178.416 176.519 0.141 0.000 1.213 16 W CA 1.553 58.968 57.345 0.116 0.000 1.274 16 W CB -0.328 29.145 29.460 0.022 0.000 1.148 16 W HN -0.033 nan 8.180 nan 0.000 0.498 17 L N 0.029 121.493 121.223 0.401 0.000 1.989 17 L HA -0.287 4.053 4.340 -0.000 0.000 0.211 17 L C 2.560 179.433 176.870 0.006 0.000 1.071 17 L CA 1.558 56.501 54.840 0.171 0.000 0.749 17 L CB -1.262 40.983 42.059 0.310 0.000 0.890 17 L HN 0.049 nan 8.230 nan 0.000 0.431 18 L N -0.256 121.002 121.223 0.058 0.000 2.127 18 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 18 L C 2.420 179.239 176.870 -0.085 0.000 1.089 18 L CA 1.513 56.350 54.840 -0.004 0.000 0.757 18 L CB -0.509 41.573 42.059 0.038 0.000 0.899 18 L HN 0.418 nan 8.230 nan 0.000 0.434 19 S N -3.211 112.410 115.700 -0.131 0.000 2.577 19 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 19 S C 1.042 175.319 174.600 -0.538 0.000 0.962 19 S CA -0.202 57.832 58.200 -0.276 0.000 0.921 19 S CB -0.207 62.828 63.200 -0.275 0.000 0.789 19 S HN 0.460 nan 8.310 nan 0.000 0.497 20 H N 0.295 119.148 119.070 -0.362 0.000 2.986 20 H HA 0.412 4.968 4.556 -0.000 0.000 0.267 20 H C 0.322 175.589 175.328 -0.102 0.000 1.072 20 H CA 0.499 56.349 56.048 -0.331 0.000 1.202 20 H CB 1.215 30.579 29.762 -0.663 0.000 1.535 20 H HN 0.402 nan 8.280 nan 0.000 0.522 21 T N -0.332 114.175 114.554 -0.079 0.000 2.900 21 T HA 0.109 4.459 4.350 -0.000 0.000 0.303 21 T C 0.488 175.099 174.700 -0.148 0.000 1.142 21 T CA -0.699 61.321 62.100 -0.133 0.000 1.007 21 T CB 1.499 70.169 68.868 -0.330 0.000 1.156 21 T HN 0.311 nan 8.240 nan 0.000 0.490 22 E N 2.270 122.400 120.200 -0.116 0.000 2.385 22 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 22 E C 0.062 176.625 176.600 -0.061 0.000 1.013 22 E CA 0.163 56.516 56.400 -0.079 0.000 0.866 22 E CB 0.068 29.734 29.700 -0.056 0.000 0.832 22 E HN 0.549 nan 8.360 nan 0.000 0.500 23 Q N 1.435 121.186 119.800 -0.082 0.000 2.330 23 Q HA 0.112 4.452 4.340 -0.000 0.000 0.279 23 Q C -0.030 175.992 176.000 0.037 0.000 1.024 23 Q CA 0.500 56.301 55.803 -0.004 0.000 0.900 23 Q CB 0.690 29.463 28.738 0.058 0.000 1.221 23 Q HN 0.119 nan 8.270 nan 0.000 0.396 24 R N 3.057 123.609 120.500 0.086 0.000 2.547 24 R HA 0.314 4.654 4.340 -0.000 0.000 0.280 24 R C -2.310 174.055 176.300 0.109 0.000 1.630 24 R CA -1.668 54.490 56.100 0.098 0.000 1.470 24 R CB 0.801 31.134 30.300 0.054 0.000 1.178 24 R HN 0.464 nan 8.270 nan 0.000 0.591 25 P HA 0.105 nan 4.420 nan 0.000 0.269 25 P C -0.099 177.219 177.300 0.030 0.000 1.215 25 P CA -0.082 63.065 63.100 0.078 0.000 0.780 25 P CB 1.178 32.900 31.700 0.036 0.000 0.898 26 Q N -0.105 119.693 119.800 -0.003 0.000 2.322 26 Q HA 0.203 4.543 4.340 -0.000 0.000 0.250 26 Q C 0.243 176.222 176.000 -0.035 0.000 0.853 26 Q CA 0.025 55.824 55.803 -0.008 0.000 0.951 26 Q CB 0.869 29.603 28.738 -0.006 0.000 1.114 26 Q HN 0.360 nan 8.270 nan 0.000 0.523 27 V N -0.204 119.671 119.914 -0.065 0.000 2.604 27 V HA 0.880 5.000 4.120 -0.000 0.000 0.305 27 V C -1.726 174.257 176.094 -0.186 0.000 1.043 27 V CA -0.805 61.439 62.300 -0.094 0.000 0.888 27 V CB 1.610 33.396 31.823 -0.063 0.000 0.995 27 V HN 0.055 nan 8.190 nan 0.000 0.429 28 A N 5.735 128.420 122.820 -0.225 0.000 2.318 28 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 28 A C -0.993 176.477 177.584 -0.191 0.000 1.170 28 A CA -0.573 51.218 52.037 -0.410 0.000 0.810 28 A CB 1.736 20.294 19.000 -0.737 0.000 1.198 28 A HN 1.222 nan 8.150 nan 0.000 0.484 29 V N 3.609 123.426 119.914 -0.162 0.000 2.588 29 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 29 V C -0.521 175.560 176.094 -0.021 0.000 1.042 29 V CA -0.253 62.013 62.300 -0.058 0.000 0.877 29 V CB 1.734 33.531 31.823 -0.042 0.000 0.996 29 V HN 0.766 nan 8.190 nan 0.000 0.425 30 I N 4.057 124.626 120.570 -0.002 0.000 2.328 30 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 30 I C -0.331 175.766 176.117 -0.034 0.000 1.012 30 I CA -0.196 61.112 61.300 0.014 0.000 1.195 30 I CB 1.085 39.094 38.000 0.015 0.000 1.350 30 I HN 0.531 nan 8.210 nan 0.000 0.464 31 C N 5.081 124.377 119.300 -0.007 0.000 2.347 31 C HA 0.795 5.255 4.460 -0.000 0.000 0.353 31 C C 0.926 175.918 174.990 0.004 0.000 1.273 31 C CA -0.527 58.486 59.018 -0.008 0.000 1.861 31 C CB -0.082 27.670 27.740 0.020 0.000 2.420 31 C HN 0.930 nan 8.230 nan 0.000 0.542 32 G N 0.756 109.558 108.800 0.004 0.000 2.630 32 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 32 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 32 G C -0.371 174.589 174.900 0.099 0.000 1.285 32 G CA -0.438 44.696 45.100 0.056 0.000 0.958 32 G HN 0.819 nan 8.290 nan 0.000 0.479 33 S N -0.794 115.004 115.700 0.162 0.000 3.866 33 S HA 0.007 4.477 4.470 -0.000 0.000 0.232 33 S C 1.688 176.357 174.600 0.115 0.000 0.711 33 S CA 1.981 60.287 58.200 0.177 0.000 1.361 33 S CB -1.118 62.220 63.200 0.230 0.000 1.635 33 S HN 2.647 nan 8.310 nan 0.000 0.388 34 G N 1.723 110.579 108.800 0.093 0.000 2.168 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 34 G C 0.420 175.359 174.900 0.064 0.000 0.977 34 G CA 0.371 45.507 45.100 0.060 0.000 0.659 34 G HN 0.663 nan 8.290 nan 0.000 0.533 35 L N 0.868 122.135 121.223 0.073 0.000 2.446 35 L HA 0.320 4.660 4.340 -0.000 0.000 0.219 35 L C 2.666 179.578 176.870 0.070 0.000 1.116 35 L CA 1.332 56.219 54.840 0.079 0.000 0.844 35 L CB -0.841 41.263 42.059 0.075 0.000 0.970 35 L HN 0.335 nan 8.230 nan 0.000 0.457 36 G N -0.306 108.527 108.800 0.056 0.000 3.122 36 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.201 36 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.201 36 G C 1.389 176.312 174.900 0.040 0.000 1.214 36 G CA 0.683 45.809 45.100 0.043 0.000 1.027 36 G HN 0.476 nan 8.290 nan 0.000 0.499 37 G N 0.456 109.286 108.800 0.050 0.000 2.408 37 G HA2 0.093 4.053 3.960 -0.000 0.000 0.215 37 G HA3 0.093 4.053 3.960 -0.000 0.000 0.215 37 G C 0.759 175.682 174.900 0.039 0.000 1.156 37 G CA 0.045 45.171 45.100 0.044 0.000 0.793 37 G HN 0.435 nan 8.290 nan 0.000 0.535 38 L N 1.009 122.259 121.223 0.045 0.000 2.433 38 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 38 L C 0.606 177.490 176.870 0.023 0.000 1.120 38 L CA -0.165 54.697 54.840 0.037 0.000 0.879 38 L CB 0.724 42.810 42.059 0.046 0.000 1.232 38 L HN -0.116 nan 8.230 nan 0.000 0.454 39 V N 1.015 120.940 119.914 0.017 0.000 3.155 39 V HA 0.238 4.358 4.120 -0.000 0.000 0.225 39 V C 1.302 177.402 176.094 0.010 0.000 1.462 39 V CA 0.934 63.240 62.300 0.010 0.000 1.270 39 V CB 0.237 32.064 31.823 0.007 0.000 1.112 39 V HN 0.862 nan 8.190 nan 0.000 0.479 40 N N 0.225 118.932 118.700 0.012 0.000 2.408 40 N HA 0.396 5.136 4.740 -0.000 0.000 0.260 40 N C 0.780 176.298 175.510 0.013 0.000 1.242 40 N CA 0.547 53.604 53.050 0.011 0.000 0.959 40 N CB 0.117 38.611 38.487 0.011 0.000 1.201 40 N HN 0.437 nan 8.380 nan 0.000 0.511 41 K N -2.543 117.863 120.400 0.010 0.000 3.471 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.289 41 K C -0.216 176.390 176.600 0.009 0.000 0.879 41 K CA 0.813 57.106 56.287 0.011 0.000 1.257 41 K CB -1.663 30.846 32.500 0.015 0.000 1.334 41 K HN 0.391 nan 8.250 nan 0.000 0.491 42 L N 2.285 123.514 121.223 0.010 0.000 2.426 42 L HA 0.251 4.591 4.340 -0.000 0.000 0.271 42 L C 0.411 177.288 176.870 0.011 0.000 1.169 42 L CA 1.075 55.921 54.840 0.011 0.000 0.836 42 L CB 1.278 43.346 42.059 0.014 0.000 1.112 42 L HN 0.144 nan 8.230 nan 0.000 0.465 43 T N 2.964 117.525 114.554 0.013 0.000 2.912 43 T HA 0.284 4.633 4.350 -0.000 0.000 0.288 43 T C -0.185 174.524 174.700 0.015 0.000 1.030 43 T CA -0.307 61.799 62.100 0.010 0.000 1.020 43 T CB 1.327 70.200 68.868 0.007 0.000 1.056 43 T HN 0.554 nan 8.240 nan 0.000 0.480 44 Q N -0.146 119.659 119.800 0.009 0.000 2.457 44 Q HA -0.214 4.126 4.340 -0.000 0.000 0.283 44 Q C 0.049 176.060 176.000 0.018 0.000 1.234 44 Q CA 0.317 56.125 55.803 0.008 0.000 0.877 44 Q CB -1.228 27.517 28.738 0.011 0.000 1.250 44 Q HN 0.793 nan 8.270 nan 0.000 0.481 45 A N 0.975 123.805 122.820 0.016 0.000 2.498 45 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 45 A C 0.174 177.758 177.584 -0.001 0.000 1.068 45 A CA 0.461 52.513 52.037 0.026 0.000 0.766 45 A CB 0.614 19.624 19.000 0.016 0.000 1.003 45 A HN 0.381 nan 8.150 nan 0.000 0.497 46 Q N 0.977 120.790 119.800 0.021 0.000 2.271 46 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 46 Q C -1.262 174.696 176.000 -0.071 0.000 1.021 46 Q CA -0.386 55.367 55.803 -0.085 0.000 0.802 46 Q CB 1.857 30.499 28.738 -0.160 0.000 1.282 46 Q HN 0.724 nan 8.270 nan 0.000 0.431 47 T N 3.148 117.573 114.554 -0.214 0.000 2.885 47 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 47 T C -1.239 173.245 174.700 -0.360 0.000 1.019 47 T CA -0.274 61.737 62.100 -0.148 0.000 1.010 47 T CB 0.574 69.391 68.868 -0.086 0.000 1.022 47 T HN 0.364 nan 8.240 nan 0.000 0.466 48 F N 0.873 120.902 119.950 0.131 0.000 2.569 48 F HA 0.353 4.880 4.527 -0.000 0.000 0.312 48 F C 0.220 176.019 175.800 -0.002 0.000 1.109 48 F CA -1.140 56.932 58.000 0.121 0.000 0.919 48 F CB 1.619 40.755 39.000 0.227 0.000 1.211 48 F HN 0.410 nan 8.300 nan 0.000 0.446 49 D N 1.764 122.266 120.400 0.169 0.000 2.302 49 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 49 D C 0.686 177.015 176.300 0.048 0.000 1.094 49 D CA 0.012 54.018 54.000 0.011 0.000 0.897 49 D CB 1.097 41.913 40.800 0.027 0.000 1.200 49 D HN 0.459 nan 8.370 nan 0.000 0.429 50 Y N 0.948 121.244 120.300 -0.008 0.000 2.315 50 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 50 Y C 2.616 178.478 175.900 -0.063 0.000 1.154 50 Y CA 0.771 58.814 58.100 -0.094 0.000 1.229 50 Y CB -0.894 37.664 38.460 0.163 0.000 0.980 50 Y HN 0.344 nan 8.280 nan 0.000 0.540 51 S N 0.051 115.835 115.700 0.139 0.000 2.447 51 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 51 S C 1.501 176.092 174.600 -0.014 0.000 1.006 51 S CA 1.062 59.302 58.200 0.067 0.000 0.957 51 S CB -0.519 62.725 63.200 0.073 0.000 0.773 51 S HN 0.761 nan 8.310 nan 0.000 0.507 52 E N 0.707 120.887 120.200 -0.033 0.000 2.474 52 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 52 E C 0.107 176.430 176.600 -0.461 0.000 1.041 52 E CA -0.195 56.143 56.400 -0.104 0.000 0.874 52 E CB -0.171 29.578 29.700 0.081 0.000 0.914 52 E HN 0.567 nan 8.360 nan 0.000 0.498 53 I N 3.106 123.370 120.570 -0.511 0.000 2.304 53 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 53 I C -2.243 173.548 176.117 -0.543 0.000 1.018 53 I CA -2.840 57.932 61.300 -0.880 0.000 1.260 53 I CB 0.929 38.546 38.000 -0.639 0.000 1.390 53 I HN -0.185 nan 8.210 nan 0.000 0.475 54 P HA -0.011 nan 4.420 nan 0.000 0.263 54 P C -0.032 177.164 177.300 -0.174 0.000 1.175 54 P CA 0.566 63.443 63.100 -0.372 0.000 0.761 54 P CB 0.208 31.689 31.700 -0.364 0.000 0.794 55 N N -1.659 116.941 118.700 -0.166 0.000 2.936 55 N HA -0.241 4.499 4.740 -0.000 0.000 0.236 55 N C -0.184 175.021 175.510 -0.508 0.000 0.930 55 N CA 0.232 53.120 53.050 -0.271 0.000 0.966 55 N CB -1.623 36.680 38.487 -0.308 0.000 1.090 55 N HN 0.308 nan 8.380 nan 0.000 0.592 56 F N 1.798 121.495 119.950 -0.421 0.000 2.459 56 F HA 0.266 4.793 4.527 -0.000 0.000 0.346 56 F C -1.538 173.974 175.800 -0.481 0.000 1.128 56 F CA -1.546 56.191 58.000 -0.439 0.000 1.268 56 F CB 0.415 39.302 39.000 -0.189 0.000 1.161 56 F HN -0.160 nan 8.300 nan 0.000 0.583 57 P HA 0.240 nan 4.420 nan 0.000 0.275 57 P C -0.305 176.748 177.300 -0.411 0.000 1.228 57 P CA -0.123 62.491 63.100 -0.810 0.000 0.786 57 P CB 0.122 30.822 31.700 -1.666 0.000 0.927 67 R N 0.906 120.804 120.500 -1.003 0.000 2.740 67 R HA 0.765 5.105 4.340 -0.000 0.000 0.273 67 R C -2.112 174.026 176.300 -0.270 0.000 0.998 67 R CA -1.114 54.574 56.100 -0.687 0.000 0.900 67 R CB 2.052 32.189 30.300 -0.273 0.000 1.223 67 R HN 0.313 nan 8.270 nan 0.000 0.466 68 L N 1.900 123.139 121.223 0.026 0.000 2.272 68 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 68 L C -1.136 175.827 176.870 0.155 0.000 1.032 68 L CA -0.586 54.381 54.840 0.211 0.000 0.810 68 L CB 1.729 43.973 42.059 0.309 0.000 1.205 68 L HN 0.504 nan 8.230 nan 0.000 0.422 69 V N 5.466 125.393 119.914 0.023 0.000 2.495 69 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 69 V C -0.460 175.618 176.094 -0.027 0.000 1.031 69 V CA -0.583 61.751 62.300 0.056 0.000 0.871 69 V CB 1.405 33.240 31.823 0.019 0.000 0.988 69 V HN 0.444 nan 8.190 nan 0.000 0.432 70 F N 2.163 122.151 119.950 0.063 0.000 2.470 70 F HA 0.958 5.484 4.527 -0.000 0.000 0.329 70 F C 0.863 176.670 175.800 0.012 0.000 1.072 70 F CA -0.169 57.862 58.000 0.051 0.000 0.989 70 F CB 2.072 41.126 39.000 0.090 0.000 1.193 70 F HN 0.773 nan 8.300 nan 0.000 0.481 71 G N 1.181 110.095 108.800 0.190 0.000 2.317 71 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 71 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 71 G C -2.127 172.809 174.900 0.061 0.000 1.287 71 G CA -1.005 44.156 45.100 0.100 0.000 0.850 71 G HN 0.467 nan 8.290 nan 0.000 0.515 72 I N 1.619 122.211 120.570 0.036 0.000 2.404 72 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 72 I C 0.771 176.894 176.117 0.010 0.000 0.992 72 I CA -0.579 60.733 61.300 0.020 0.000 1.149 72 I CB 1.738 39.748 38.000 0.016 0.000 1.315 72 I HN 0.460 nan 8.210 nan 0.000 0.446 73 L N 4.945 126.169 121.223 0.001 0.000 2.370 73 L HA 0.212 4.552 4.340 -0.000 0.000 0.191 73 L C 0.855 177.720 176.870 -0.007 0.000 1.203 73 L CA 0.771 55.608 54.840 -0.004 0.000 0.825 73 L CB 0.308 42.361 42.059 -0.010 0.000 1.048 73 L HN 0.716 nan 8.230 nan 0.000 0.487 74 N N -0.834 117.857 118.700 -0.014 0.000 2.813 74 N HA 0.212 4.952 4.740 -0.000 0.000 0.282 74 N C 0.275 175.776 175.510 -0.015 0.000 1.748 74 N CA 0.576 53.617 53.050 -0.015 0.000 0.860 74 N CB 0.534 39.008 38.487 -0.022 0.000 1.204 74 N HN 0.534 nan 8.380 nan 0.000 0.490 75 G N 1.597 110.392 108.800 -0.009 0.000 2.148 75 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 75 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 75 G C -0.148 174.747 174.900 -0.008 0.000 0.981 75 G CA -0.198 44.897 45.100 -0.008 0.000 0.670 75 G HN 0.438 nan 8.290 nan 0.000 0.528 76 R N 0.081 120.575 120.500 -0.010 0.000 2.599 76 R HA 0.673 5.013 4.340 -0.000 0.000 0.295 76 R C 0.176 176.474 176.300 -0.004 0.000 0.963 76 R CA 0.037 56.130 56.100 -0.012 0.000 0.883 76 R CB 1.720 32.005 30.300 -0.025 0.000 1.171 76 R HN 0.567 nan 8.270 nan 0.000 0.450 77 A N 2.832 125.655 122.820 0.005 0.000 2.404 77 A HA 0.375 4.695 4.320 -0.000 0.000 0.273 77 A C -0.175 177.412 177.584 0.005 0.000 1.144 77 A CA -0.164 51.887 52.037 0.023 0.000 0.806 77 A CB 0.013 19.037 19.000 0.040 0.000 1.080 77 A HN 0.728 nan 8.150 nan 0.000 0.509 78 C N 1.059 120.360 119.300 0.001 0.000 2.848 78 C HA 0.793 5.253 4.460 -0.000 0.000 0.317 78 C C -0.053 174.871 174.990 -0.111 0.000 1.260 78 C CA -0.534 58.446 59.018 -0.063 0.000 1.656 78 C CB 1.741 29.446 27.740 -0.060 0.000 2.174 78 C HN 0.819 nan 8.230 nan 0.000 0.479 79 V N 3.805 123.552 119.914 -0.278 0.000 2.577 79 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 79 V C -1.016 174.835 176.094 -0.406 0.000 1.042 79 V CA -0.291 61.695 62.300 -0.522 0.000 0.872 79 V CB 1.478 32.770 31.823 -0.885 0.000 0.998 79 V HN 0.886 nan 8.190 nan 0.000 0.423 80 M N 7.154 126.593 119.600 -0.269 0.000 2.393 80 M HA 0.542 5.022 4.480 -0.000 0.000 0.316 80 M C -0.719 175.583 176.300 0.002 0.000 1.087 80 M CA -0.506 54.724 55.300 -0.118 0.000 0.937 80 M CB 2.263 34.829 32.600 -0.057 0.000 1.668 80 M HN 0.471 nan 8.290 nan 0.000 0.438 81 M N 2.839 122.497 119.600 0.096 0.000 2.094 81 M HA 0.152 4.632 4.480 -0.000 0.000 0.348 81 M C -0.054 176.332 176.300 0.143 0.000 1.267 81 M CA -0.241 55.196 55.300 0.228 0.000 1.125 81 M CB 0.649 33.409 32.600 0.267 0.000 1.527 81 M HN 0.560 nan 8.290 nan 0.000 0.447 82 Q N 3.727 123.601 119.800 0.124 0.000 2.681 82 Q HA 0.502 4.842 4.340 -0.000 0.000 0.222 82 Q C -0.311 175.712 176.000 0.038 0.000 1.258 82 Q CA 0.079 55.905 55.803 0.039 0.000 1.014 82 Q CB 0.365 29.092 28.738 -0.018 0.000 1.384 82 Q HN 0.844 nan 8.270 nan 0.000 0.570 83 G N 2.432 111.270 108.800 0.063 0.000 2.885 83 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.685 83 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.685 83 G C -1.080 173.780 174.900 -0.067 0.000 1.216 83 G CA -0.480 44.646 45.100 0.043 0.000 0.790 83 G HN 0.811 nan 8.290 nan 0.000 0.631 84 R N -0.008 120.339 120.500 -0.255 0.000 3.018 84 R HA 0.930 5.270 4.340 -0.000 0.000 0.243 84 R C -1.001 174.735 176.300 -0.940 0.000 1.315 84 R CA -1.152 54.569 56.100 -0.632 0.000 1.039 84 R CB 1.003 31.075 30.300 -0.380 0.000 1.315 84 R HN 0.465 nan 8.270 nan 0.000 0.492 85 F N 0.163 119.942 119.950 -0.285 0.000 2.450 85 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 85 F C 0.298 175.844 175.800 -0.424 0.000 1.093 85 F CA -0.581 57.273 58.000 -0.243 0.000 1.003 85 F CB 1.563 40.337 39.000 -0.376 0.000 1.151 85 F HN 0.263 nan 8.300 nan 0.000 0.474 86 H N 3.430 122.543 119.070 0.071 0.000 2.622 86 H HA 0.245 4.801 4.556 -0.000 0.000 0.363 86 H C 0.875 176.072 175.328 -0.218 0.000 1.151 86 H CA -0.694 55.208 56.048 -0.243 0.000 1.184 86 H CB 2.485 31.668 29.762 -0.966 0.000 1.643 86 H HN 0.815 nan 8.280 nan 0.000 0.531 87 M N 2.655 122.245 119.600 -0.017 0.000 2.213 87 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 87 M C 1.214 177.432 176.300 -0.138 0.000 1.062 87 M CA 1.743 56.976 55.300 -0.110 0.000 1.105 87 M CB -0.305 32.210 32.600 -0.141 0.000 1.385 87 M HN 0.655 nan 8.290 nan 0.000 0.417 88 Y N 0.180 120.506 120.300 0.044 0.000 2.680 88 Y HA 0.108 4.658 4.550 -0.000 0.000 0.303 88 Y C 1.170 177.013 175.900 -0.095 0.000 1.166 88 Y CA 0.745 58.818 58.100 -0.045 0.000 1.344 88 Y CB -1.412 37.012 38.460 -0.061 0.000 1.002 88 Y HN 0.417 nan 8.280 nan 0.000 0.537 89 E N 0.245 120.293 120.200 -0.254 0.000 2.478 89 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 89 E C 1.595 177.932 176.600 -0.438 0.000 1.045 89 E CA 0.483 56.711 56.400 -0.286 0.000 0.868 89 E CB 0.000 29.462 29.700 -0.397 0.000 0.885 89 E HN 0.706 nan 8.360 nan 0.000 0.505 90 G N 0.486 109.076 108.800 -0.350 0.000 2.179 90 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 90 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 90 G C -0.365 174.324 174.900 -0.352 0.000 0.990 90 G CA -0.437 44.465 45.100 -0.330 0.000 0.646 90 G HN 0.138 nan 8.290 nan 0.000 0.517 91 Y N 1.825 121.980 120.300 -0.243 0.000 2.319 91 Y HA 0.504 5.054 4.550 -0.000 0.000 0.328 91 Y C -1.557 174.067 175.900 -0.460 0.000 1.133 91 Y CA -2.523 55.366 58.100 -0.351 0.000 1.265 91 Y CB 0.659 38.930 38.460 -0.316 0.000 1.218 91 Y HN 0.003 nan 8.280 nan 0.000 0.508 92 P HA 0.051 nan 4.420 nan 0.000 0.274 92 P C 0.357 177.342 177.300 -0.525 0.000 1.231 92 P CA -0.186 62.572 63.100 -0.569 0.000 0.790 92 P CB 0.647 31.847 31.700 -0.832 0.000 0.951 93 F N 0.376 120.195 119.950 -0.219 0.000 2.307 93 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 93 F C 2.149 177.881 175.800 -0.114 0.000 1.076 93 F CA 0.802 58.721 58.000 -0.134 0.000 1.383 93 F CB -1.162 37.820 39.000 -0.030 0.000 1.055 93 F HN 0.517 nan 8.300 nan 0.000 0.526 94 W N 0.157 121.556 121.300 0.165 0.000 2.525 94 W HA -0.027 4.633 4.660 -0.000 0.000 0.259 94 W C 1.503 178.107 176.519 0.142 0.000 1.253 94 W CA 0.633 58.062 57.345 0.140 0.000 1.262 94 W CB -1.060 28.476 29.460 0.126 0.000 1.122 94 W HN 0.092 nan 8.180 nan 0.000 0.607 95 K N 1.078 121.207 120.400 -0.451 0.000 2.168 95 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 95 K C 2.399 178.742 176.600 -0.427 0.000 1.049 95 K CA 1.190 57.190 56.287 -0.479 0.000 0.974 95 K CB -0.247 31.702 32.500 -0.917 0.000 0.792 95 K HN 0.034 nan 8.250 nan 0.000 0.463 96 V N 0.766 120.509 119.914 -0.286 0.000 2.392 96 V HA -0.187 3.932 4.120 -0.000 0.000 0.249 96 V C 1.837 177.906 176.094 -0.041 0.000 1.059 96 V CA 2.439 64.675 62.300 -0.107 0.000 1.051 96 V CB -0.898 30.976 31.823 0.085 0.000 0.658 96 V HN 0.413 nan 8.190 nan 0.000 0.455 97 T N -4.077 110.459 114.554 -0.029 0.000 3.086 97 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 97 T C 1.428 176.058 174.700 -0.116 0.000 1.074 97 T CA 0.547 62.605 62.100 -0.069 0.000 0.988 97 T CB -0.526 68.308 68.868 -0.057 0.000 0.988 97 T HN 0.549 nan 8.240 nan 0.000 0.530 98 F N 3.882 123.663 119.950 -0.282 0.000 2.120 98 F HA 0.025 4.551 4.527 -0.000 0.000 0.300 98 F C -1.129 174.353 175.800 -0.530 0.000 1.095 98 F CA 0.935 58.705 58.000 -0.383 0.000 1.249 98 F CB -0.948 37.629 39.000 -0.705 0.000 0.995 98 F HN 0.194 nan 8.300 nan 0.000 0.480 99 P HA -0.119 nan 4.420 nan 0.000 0.220 99 P C 1.996 178.587 177.300 -1.182 0.000 1.148 99 P CA 1.422 63.931 63.100 -0.986 0.000 0.803 99 P CB -0.130 31.116 31.700 -0.756 0.000 0.782 100 V N 0.021 119.507 119.914 -0.712 0.000 2.407 100 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 100 V C 2.488 178.314 176.094 -0.447 0.000 1.055 100 V CA 1.759 63.771 62.300 -0.479 0.000 1.049 100 V CB -1.031 30.641 31.823 -0.252 0.000 0.662 100 V HN 0.079 nan 8.190 nan 0.000 0.455 101 R N -0.627 119.519 120.500 -0.590 0.000 2.115 101 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 101 R C 2.236 178.246 176.300 -0.483 0.000 1.100 101 R CA 0.926 56.594 56.100 -0.719 0.000 0.980 101 R CB -0.328 29.230 30.300 -1.237 0.000 0.875 101 R HN 0.384 nan 8.270 nan 0.000 0.445 102 V N 0.598 120.193 119.914 -0.532 0.000 2.358 102 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 102 V C 1.903 178.005 176.094 0.013 0.000 1.047 102 V CA 1.570 63.694 62.300 -0.293 0.000 1.035 102 V CB -0.486 31.090 31.823 -0.411 0.000 0.658 102 V HN 0.151 nan 8.190 nan 0.000 0.452 103 F N 0.928 120.830 119.950 -0.080 0.000 2.091 103 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 103 F C 2.581 178.374 175.800 -0.013 0.000 1.103 103 F CA 1.951 59.939 58.000 -0.020 0.000 1.228 103 F CB -1.173 37.801 39.000 -0.043 0.000 0.984 103 F HN 0.137 nan 8.300 nan 0.000 0.477 104 R N 0.395 120.982 120.500 0.145 0.000 2.105 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 104 R C 1.827 178.195 176.300 0.115 0.000 1.135 104 R CA 1.218 57.376 56.100 0.097 0.000 0.967 104 R CB -0.704 29.622 30.300 0.043 0.000 0.861 104 R HN 0.148 nan 8.270 nan 0.000 0.442 105 L N 0.467 121.755 121.223 0.108 0.000 2.465 105 L HA 0.057 4.397 4.340 -0.000 0.000 0.224 105 L C 1.652 178.594 176.870 0.120 0.000 1.145 105 L CA 1.228 56.132 54.840 0.107 0.000 0.834 105 L CB -0.437 41.662 42.059 0.067 0.000 0.944 105 L HN 0.304 nan 8.230 nan 0.000 0.451 106 L N -1.406 119.909 121.223 0.154 0.000 2.446 106 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 106 L C 1.422 178.369 176.870 0.127 0.000 1.116 106 L CA 0.720 55.661 54.840 0.168 0.000 0.844 106 L CB -0.132 42.073 42.059 0.243 0.000 0.970 106 L HN 0.441 nan 8.230 nan 0.000 0.457 107 G N -0.150 108.716 108.800 0.110 0.000 2.154 107 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.186 107 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.186 107 G C 0.156 175.095 174.900 0.065 0.000 1.000 107 G CA -0.198 44.949 45.100 0.079 0.000 0.664 107 G HN 0.018 nan 8.290 nan 0.000 0.513 108 V N 0.405 120.363 119.914 0.073 0.000 2.843 108 V HA 0.309 4.429 4.120 -0.000 0.000 0.305 108 V C 1.336 177.451 176.094 0.034 0.000 1.065 108 V CA 1.184 63.505 62.300 0.035 0.000 1.116 108 V CB 1.471 33.303 31.823 0.015 0.000 0.968 108 V HN 0.479 nan 8.190 nan 0.000 0.487 109 E N 0.674 120.882 120.200 0.014 0.000 2.421 109 E HA 0.151 4.500 4.350 -0.000 0.000 0.209 109 E C -0.036 176.571 176.600 0.012 0.000 0.871 109 E CA 0.214 56.623 56.400 0.016 0.000 1.064 109 E CB 1.029 30.736 29.700 0.012 0.000 1.075 109 E HN 0.731 nan 8.360 nan 0.000 0.513 110 T N 1.161 115.717 114.554 0.003 0.000 2.893 110 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 110 T C -1.392 173.312 174.700 0.006 0.000 1.028 110 T CA -0.580 61.525 62.100 0.009 0.000 0.995 110 T CB 2.115 70.985 68.868 0.004 0.000 1.051 110 T HN -0.077 nan 8.240 nan 0.000 0.470 111 L N 3.281 124.522 121.223 0.031 0.000 2.381 111 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 111 L C -1.345 175.567 176.870 0.071 0.000 0.988 111 L CA -0.573 54.288 54.840 0.035 0.000 0.824 111 L CB 1.633 43.718 42.059 0.043 0.000 1.263 111 L HN 0.460 nan 8.230 nan 0.000 0.410 112 V N 5.626 125.579 119.914 0.066 0.000 2.398 112 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 112 V C -0.347 175.745 176.094 -0.004 0.000 1.026 112 V CA -0.545 61.827 62.300 0.121 0.000 0.868 112 V CB 1.797 33.721 31.823 0.169 0.000 0.982 112 V HN 0.636 nan 8.190 nan 0.000 0.443 113 V N 2.107 121.968 119.914 -0.088 0.000 2.628 113 V HA 0.898 5.018 4.120 -0.000 0.000 0.306 113 V C -0.243 175.630 176.094 -0.369 0.000 1.045 113 V CA -0.230 61.966 62.300 -0.174 0.000 0.905 113 V CB 1.776 33.511 31.823 -0.147 0.000 0.997 113 V HN 0.768 nan 8.190 nan 0.000 0.436 114 T N 3.324 117.658 114.554 -0.368 0.000 2.864 114 T HA 0.784 5.134 4.350 -0.000 0.000 0.299 114 T C -1.083 173.440 174.700 -0.295 0.000 1.166 114 T CA -0.339 61.429 62.100 -0.553 0.000 1.007 114 T CB 1.967 70.468 68.868 -0.611 0.000 1.219 114 T HN 1.354 nan 8.240 nan 0.000 0.506 115 N N -0.086 118.472 118.700 -0.236 0.000 3.356 115 N HA 0.643 5.383 4.740 -0.000 0.000 0.246 115 N C -1.772 173.763 175.510 0.042 0.000 1.480 115 N CA -0.929 52.086 53.050 -0.058 0.000 0.877 115 N CB 0.807 39.254 38.487 -0.065 0.000 1.431 115 N HN 0.757 nan 8.380 nan 0.000 0.500 116 A N -0.609 122.283 122.820 0.120 0.000 2.337 116 A HA 0.986 5.306 4.320 -0.000 0.000 0.329 116 A C -0.638 177.067 177.584 0.202 0.000 1.146 116 A CA -0.072 52.052 52.037 0.144 0.000 0.800 116 A CB 0.735 19.816 19.000 0.134 0.000 1.220 116 A HN 1.332 nan 8.150 nan 0.000 0.472 117 A N 0.642 123.573 122.820 0.185 0.000 2.609 117 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 117 A C -0.008 177.655 177.584 0.131 0.000 1.096 117 A CA -0.080 52.082 52.037 0.208 0.000 0.684 117 A CB 0.927 20.111 19.000 0.307 0.000 1.282 117 A HN 1.966 nan 8.150 nan 0.000 0.412 118 G N -0.180 108.677 108.800 0.095 0.000 2.372 118 G HA2 0.541 4.501 3.960 -0.000 0.000 0.283 118 G HA3 0.541 4.501 3.960 -0.000 0.000 0.283 118 G C 0.333 175.282 174.900 0.082 0.000 1.177 118 G CA 0.224 45.352 45.100 0.045 0.000 0.842 118 G HN 1.310 nan 8.290 nan 0.000 0.503 119 G N 0.505 109.369 108.800 0.107 0.000 2.370 119 G HA2 0.401 4.361 3.960 -0.000 0.000 0.272 119 G HA3 0.401 4.361 3.960 -0.000 0.000 0.272 119 G C 0.459 175.385 174.900 0.043 0.000 1.208 119 G CA -0.420 44.789 45.100 0.182 0.000 0.856 119 G HN 0.395 nan 8.290 nan 0.000 0.500 120 L N 1.941 123.144 121.223 -0.033 0.000 2.388 120 L HA 0.215 4.554 4.340 -0.000 0.000 0.209 120 L C 1.330 178.083 176.870 -0.195 0.000 1.061 120 L CA 0.234 55.016 54.840 -0.097 0.000 0.834 120 L CB -0.678 41.325 42.059 -0.093 0.000 1.029 120 L HN 0.491 nan 8.230 nan 0.000 0.473 121 N N 1.831 120.280 118.700 -0.418 0.000 2.431 121 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 121 N C -1.721 173.561 175.510 -0.380 0.000 1.184 121 N CA -1.180 51.529 53.050 -0.569 0.000 0.943 121 N CB 1.493 39.145 38.487 -1.392 0.000 1.080 121 N HN 0.013 nan 8.380 nan 0.000 0.477 122 P HA -0.146 nan 4.420 nan 0.000 0.218 122 P C 0.214 177.491 177.300 -0.038 0.000 1.146 122 P CA 1.457 64.503 63.100 -0.089 0.000 0.813 122 P CB 0.196 31.856 31.700 -0.066 0.000 0.778 123 N N -1.740 116.926 118.700 -0.058 0.000 2.512 123 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 123 N C 0.235 175.885 175.510 0.234 0.000 1.073 123 N CA 0.106 53.195 53.050 0.065 0.000 0.911 123 N CB -0.345 38.183 38.487 0.068 0.000 0.964 123 N HN 0.038 nan 8.380 nan 0.000 0.447 124 F N 1.497 121.440 119.950 -0.010 0.000 2.450 124 F HA 0.330 4.857 4.527 -0.000 0.000 0.339 124 F C 0.759 176.553 175.800 -0.009 0.000 1.146 124 F CA -0.979 57.014 58.000 -0.012 0.000 1.267 124 F CB 0.425 39.418 39.000 -0.012 0.000 1.178 124 F HN -0.095 nan 8.300 nan 0.000 0.585 125 E N 0.013 120.304 120.200 0.152 0.000 2.293 125 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 125 E C -1.355 175.266 176.600 0.034 0.000 0.879 125 E CA -0.700 55.743 56.400 0.072 0.000 0.756 125 E CB 2.146 31.874 29.700 0.046 0.000 1.208 125 E HN 0.250 nan 8.360 nan 0.000 0.428 126 V N 3.271 123.203 119.914 0.029 0.000 2.720 126 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 126 V C 1.498 177.595 176.094 0.004 0.000 1.071 126 V CA 1.920 64.228 62.300 0.014 0.000 1.199 126 V CB 0.466 32.295 31.823 0.009 0.000 0.900 126 V HN 1.034 nan 8.190 nan 0.000 0.494 127 G N 3.432 112.231 108.800 -0.001 0.000 2.213 127 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 127 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 127 G C -0.013 174.872 174.900 -0.025 0.000 0.991 127 G CA 0.035 45.134 45.100 -0.000 0.000 0.629 127 G HN 0.668 nan 8.290 nan 0.000 0.517 128 D N 0.513 120.868 120.400 -0.075 0.000 2.382 128 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 128 D C 0.864 177.030 176.300 -0.224 0.000 1.146 128 D CA 0.315 54.208 54.000 -0.178 0.000 0.897 128 D CB 0.753 41.370 40.800 -0.305 0.000 1.197 128 D HN 0.336 nan 8.370 nan 0.000 0.432 129 I N 1.821 122.179 120.570 -0.353 0.000 2.406 129 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 129 I C -0.127 175.703 176.117 -0.478 0.000 0.999 129 I CA -0.531 60.534 61.300 -0.391 0.000 1.124 129 I CB 1.596 39.236 38.000 -0.599 0.000 1.289 129 I HN 0.100 nan 8.210 nan 0.000 0.441 130 M N 7.054 126.477 119.600 -0.296 0.000 2.134 130 M HA 0.393 4.873 4.480 -0.000 0.000 0.310 130 M C -1.639 174.597 176.300 -0.106 0.000 0.966 130 M CA -0.945 54.193 55.300 -0.270 0.000 0.922 130 M CB 1.584 34.023 32.600 -0.269 0.000 1.537 130 M HN 0.347 nan 8.290 nan 0.000 0.424 131 L N 5.601 126.739 121.223 -0.141 0.000 2.416 131 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 131 L C -0.400 176.402 176.870 -0.113 0.000 1.161 131 L CA 0.589 55.375 54.840 -0.090 0.000 0.845 131 L CB 0.635 42.656 42.059 -0.063 0.000 1.119 131 L HN 0.623 nan 8.230 nan 0.000 0.464 132 I N 4.903 125.343 120.570 -0.216 0.000 2.322 132 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 132 I C 1.387 177.211 176.117 -0.488 0.000 1.060 132 I CA 0.066 61.148 61.300 -0.363 0.000 1.309 132 I CB 0.424 38.108 38.000 -0.528 0.000 1.415 132 I HN 0.652 nan 8.210 nan 0.000 0.492 133 R N 3.543 123.856 120.500 -0.312 0.000 2.189 133 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 133 R C -0.093 176.045 176.300 -0.270 0.000 1.012 133 R CA 0.784 56.773 56.100 -0.185 0.000 1.015 133 R CB 0.441 30.716 30.300 -0.040 0.000 0.938 133 R HN 0.693 nan 8.270 nan 0.000 0.472 134 D N -1.175 118.987 120.400 -0.397 0.000 2.671 134 D HA 0.149 4.788 4.640 -0.000 0.000 0.273 134 D C -1.549 174.658 176.300 -0.156 0.000 1.264 134 D CA -0.506 53.339 54.000 -0.258 0.000 0.788 134 D CB 1.169 41.928 40.800 -0.067 0.000 1.324 134 D HN 0.300 nan 8.370 nan 0.000 0.424 135 H N -0.892 118.226 119.070 0.080 0.000 2.941 135 H HA 0.727 5.283 4.556 -0.000 0.000 0.344 135 H C -0.880 174.495 175.328 0.077 0.000 1.235 135 H CA -1.038 55.081 56.048 0.117 0.000 1.149 135 H CB 1.432 31.329 29.762 0.226 0.000 1.885 135 H HN 0.260 nan 8.280 nan 0.000 0.558 136 I N 1.893 122.654 120.570 0.317 0.000 2.439 136 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 136 I C -0.429 175.651 176.117 -0.061 0.000 1.021 136 I CA -0.627 60.739 61.300 0.110 0.000 1.091 136 I CB 1.587 39.600 38.000 0.022 0.000 1.242 136 I HN 0.481 nan 8.210 nan 0.000 0.439 137 N N 6.372 124.953 118.700 -0.198 0.000 2.918 137 N HA 0.196 4.936 4.740 -0.000 0.000 0.247 137 N C 0.686 175.821 175.510 -0.626 0.000 1.117 137 N CA -0.247 52.602 53.050 -0.335 0.000 1.005 137 N CB 0.655 39.011 38.487 -0.218 0.000 1.297 137 N HN 0.493 nan 8.380 nan 0.000 0.513 138 L N 4.062 124.996 121.223 -0.481 0.000 2.012 138 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 138 L C -0.634 176.152 176.870 -0.141 0.000 1.073 138 L CA 1.778 56.376 54.840 -0.403 0.000 0.748 138 L CB -1.254 40.724 42.059 -0.136 0.000 0.891 138 L HN 0.434 nan 8.230 nan 0.000 0.431 139 P HA -0.066 nan 4.420 nan 0.000 0.219 139 P C 1.638 179.009 177.300 0.119 0.000 1.150 139 P CA 1.510 64.675 63.100 0.107 0.000 0.814 139 P CB -0.213 31.634 31.700 0.246 0.000 0.787 140 G N -0.918 107.895 108.800 0.023 0.000 2.432 140 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 140 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 140 G C 1.183 176.211 174.900 0.212 0.000 1.135 140 G CA 0.214 45.358 45.100 0.073 0.000 0.767 140 G HN 0.095 nan 8.290 nan 0.000 0.550 141 F N 2.016 122.014 119.950 0.079 0.000 2.250 141 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 141 F C 2.799 178.638 175.800 0.066 0.000 1.077 141 F CA 0.982 59.023 58.000 0.069 0.000 1.348 141 F CB -0.526 38.510 39.000 0.061 0.000 1.040 141 F HN 0.299 nan 8.300 nan 0.000 0.509 142 S N -1.374 114.491 115.700 0.274 0.000 2.568 142 S HA 0.467 4.937 4.470 -0.000 0.000 0.232 142 S C 1.486 176.172 174.600 0.144 0.000 0.975 142 S CA 0.326 58.633 58.200 0.179 0.000 0.949 142 S CB 0.131 63.421 63.200 0.150 0.000 0.829 142 S HN 0.552 nan 8.310 nan 0.000 0.479 143 G N 0.778 109.672 108.800 0.157 0.000 2.194 143 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 143 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 143 G C -0.041 174.950 174.900 0.152 0.000 0.987 143 G CA -0.198 44.983 45.100 0.135 0.000 0.635 143 G HN 0.486 nan 8.290 nan 0.000 0.520 144 Q N 0.887 120.798 119.800 0.184 0.000 2.348 144 Q HA 0.480 4.820 4.340 -0.000 0.000 0.251 144 Q C -0.149 176.077 176.000 0.376 0.000 1.113 144 Q CA 0.333 56.298 55.803 0.272 0.000 0.902 144 Q CB 0.443 29.338 28.738 0.262 0.000 1.333 144 Q HN 0.647 nan 8.270 nan 0.000 0.457 145 N N 2.471 121.373 118.700 0.337 0.000 2.324 145 N HA 0.302 5.042 4.740 -0.000 0.000 0.285 145 N C -2.125 173.508 175.510 0.205 0.000 1.076 145 N CA -1.296 51.862 53.050 0.181 0.000 0.864 145 N CB 1.797 40.338 38.487 0.089 0.000 1.632 145 N HN 0.029 nan 8.380 nan 0.000 0.478 146 P HA -0.085 nan 4.420 nan 0.000 0.225 146 P C 0.609 177.949 177.300 0.066 0.000 1.148 146 P CA 1.072 64.249 63.100 0.127 0.000 0.779 146 P CB 0.295 31.986 31.700 -0.015 0.000 0.780 147 L N -1.467 119.743 121.223 -0.022 0.000 2.592 147 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 147 L C 1.551 178.397 176.870 -0.040 0.000 1.127 147 L CA -0.458 54.319 54.840 -0.103 0.000 0.884 147 L CB -0.430 41.495 42.059 -0.223 0.000 1.065 147 L HN -0.110 nan 8.230 nan 0.000 0.457 148 R N 1.468 121.990 120.500 0.036 0.000 2.583 148 R HA 0.327 4.667 4.340 -0.000 0.000 0.274 148 R C 0.261 176.577 176.300 0.025 0.000 0.998 148 R CA 1.081 57.209 56.100 0.046 0.000 1.081 148 R CB 0.176 30.534 30.300 0.097 0.000 0.940 148 R HN 0.230 nan 8.270 nan 0.000 0.413 149 G N 4.021 112.821 108.800 0.000 0.000 2.479 149 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 149 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 149 G C -2.726 172.157 174.900 -0.029 0.000 1.295 149 G CA -0.797 44.295 45.100 -0.013 0.000 0.922 149 G HN 0.608 nan 8.290 nan 0.000 0.582 150 P HA 0.202 nan 4.420 nan 0.000 0.264 150 P C 0.009 177.300 177.300 -0.014 0.000 1.183 150 P CA -0.058 63.027 63.100 -0.025 0.000 0.763 150 P CB 0.471 32.160 31.700 -0.018 0.000 0.807 151 N N 1.994 120.679 118.700 -0.026 0.000 2.525 151 N HA 0.076 4.816 4.740 -0.000 0.000 0.271 151 N C -0.380 175.167 175.510 0.061 0.000 1.194 151 N CA -0.117 52.938 53.050 0.008 0.000 0.964 151 N CB 0.433 38.906 38.487 -0.022 0.000 1.126 151 N HN 0.273 nan 8.380 nan 0.000 0.452 152 E N 1.977 122.268 120.200 0.151 0.000 2.063 152 E HA 0.136 4.486 4.350 -0.000 0.000 0.265 152 E C 0.130 176.774 176.600 0.073 0.000 0.919 152 E CA -0.188 56.291 56.400 0.131 0.000 0.756 152 E CB 0.347 30.210 29.700 0.272 0.000 1.120 152 E HN 0.511 nan 8.360 nan 0.000 0.414 153 E N 3.190 123.370 120.200 -0.034 0.000 2.160 153 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 153 E C 1.197 177.703 176.600 -0.156 0.000 0.991 153 E CA 0.788 57.143 56.400 -0.075 0.000 0.810 153 E CB 0.117 29.773 29.700 -0.074 0.000 0.742 153 E HN 0.416 nan 8.360 nan 0.000 0.466 154 R N -0.742 119.579 120.500 -0.299 0.000 2.241 154 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 154 R C 1.523 177.572 176.300 -0.418 0.000 1.101 154 R CA 0.890 56.713 56.100 -0.463 0.000 0.995 154 R CB 0.032 29.790 30.300 -0.904 0.000 0.870 154 R HN 0.096 nan 8.270 nan 0.000 0.463 155 F N -2.235 117.677 119.950 -0.064 0.000 2.419 155 F HA 0.424 4.951 4.527 -0.000 0.000 0.283 155 F C 1.315 176.899 175.800 -0.360 0.000 1.044 155 F CA 0.739 58.659 58.000 -0.133 0.000 1.376 155 F CB 0.043 39.012 39.000 -0.051 0.000 1.131 155 F HN 0.024 nan 8.300 nan 0.000 0.585 156 G N -0.679 107.973 108.800 -0.247 0.000 2.427 156 G HA2 0.448 4.407 3.960 -0.000 0.000 0.306 156 G HA3 0.448 4.407 3.960 -0.000 0.000 0.306 156 G C -1.511 173.303 174.900 -0.143 0.000 1.280 156 G CA -0.192 44.627 45.100 -0.468 0.000 0.837 156 G HN 0.177 nan 8.290 nan 0.000 0.482 157 V N -1.362 118.520 119.914 -0.053 0.000 3.083 157 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 157 V C 1.797 177.975 176.094 0.139 0.000 1.077 157 V CA 0.025 62.366 62.300 0.069 0.000 1.073 157 V CB 1.465 33.332 31.823 0.074 0.000 1.081 157 V HN 0.839 nan 8.190 nan 0.000 0.474 158 R N 1.843 122.346 120.500 0.004 0.000 2.081 158 R HA 0.087 4.427 4.340 -0.000 0.000 0.235 158 R C 0.392 176.453 176.300 -0.397 0.000 1.131 158 R CA 1.479 57.418 56.100 -0.268 0.000 0.960 158 R CB -0.792 29.207 30.300 -0.501 0.000 0.856 158 R HN 0.770 nan 8.270 nan 0.000 0.436 159 F N 2.386 122.387 119.950 0.086 0.000 2.453 159 F HA 0.414 4.941 4.527 -0.000 0.000 0.358 159 F C -1.903 173.946 175.800 0.081 0.000 1.129 159 F CA -2.477 55.566 58.000 0.073 0.000 1.200 159 F CB 1.012 40.044 39.000 0.054 0.000 1.431 159 F HN -0.052 nan 8.300 nan 0.000 0.503 160 P HA 0.309 nan 4.420 nan 0.000 0.271 160 P C -0.378 177.011 177.300 0.148 0.000 1.218 160 P CA -0.252 62.957 63.100 0.182 0.000 0.780 160 P CB 1.127 32.948 31.700 0.202 0.000 0.901 161 A N 2.934 125.818 122.820 0.108 0.000 2.316 161 A HA 0.512 4.832 4.320 -0.000 0.000 0.284 161 A C 0.753 178.374 177.584 0.062 0.000 1.115 161 A CA -0.311 51.775 52.037 0.081 0.000 0.812 161 A CB 0.217 19.253 19.000 0.061 0.000 1.064 161 A HN 0.517 nan 8.150 nan 0.000 0.489 162 M N 1.468 121.100 119.600 0.053 0.000 2.289 162 M HA 0.026 4.506 4.480 -0.000 0.000 0.335 162 M C 1.694 177.994 176.300 -0.000 0.000 0.961 162 M CA 0.775 56.090 55.300 0.024 0.000 1.018 162 M CB -0.476 32.154 32.600 0.049 0.000 1.678 162 M HN 0.910 nan 8.290 nan 0.000 0.589 163 S N 0.994 116.707 115.700 0.021 0.000 2.442 163 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 163 S C 0.822 175.443 174.600 0.034 0.000 1.007 163 S CA 1.310 59.525 58.200 0.024 0.000 0.965 163 S CB -0.541 62.678 63.200 0.032 0.000 0.773 163 S HN 0.522 nan 8.310 nan 0.000 0.504 164 D N 0.600 121.017 120.400 0.027 0.000 2.755 164 D HA 0.544 5.184 4.640 -0.000 0.000 0.257 164 D C 1.075 177.380 176.300 0.008 0.000 1.291 164 D CA 0.104 54.127 54.000 0.038 0.000 0.836 164 D CB 0.241 41.060 40.800 0.032 0.000 1.059 164 D HN 0.330 nan 8.370 nan 0.000 0.486 165 A N -0.066 122.731 122.820 -0.037 0.000 1.898 165 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 165 A C 0.354 177.741 177.584 -0.328 0.000 1.181 165 A CA 0.592 52.489 52.037 -0.234 0.000 0.620 165 A CB -0.657 18.104 19.000 -0.399 0.000 0.819 165 A HN 0.311 nan 8.150 nan 0.000 0.442 166 Y N 1.108 121.416 120.300 0.014 0.000 2.477 166 Y HA 0.342 4.892 4.550 -0.000 0.000 0.349 166 Y C 0.077 176.020 175.900 0.073 0.000 0.977 166 Y CA -1.411 56.711 58.100 0.037 0.000 1.214 166 Y CB -0.171 38.298 38.460 0.015 0.000 1.124 166 Y HN 0.271 nan 8.280 nan 0.000 0.521 167 D N 2.670 123.169 120.400 0.165 0.000 2.793 167 D HA -0.148 4.492 4.640 -0.000 0.000 0.230 167 D C 1.527 177.935 176.300 0.181 0.000 1.139 167 D CA 0.585 54.674 54.000 0.149 0.000 0.838 167 D CB 0.693 41.573 40.800 0.134 0.000 1.149 167 D HN 0.649 nan 8.370 nan 0.000 0.526 168 R N 2.945 123.526 120.500 0.136 0.000 2.081 168 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 168 R C 0.944 177.321 176.300 0.128 0.000 1.131 168 R CA 1.536 57.716 56.100 0.132 0.000 0.960 168 R CB 0.047 30.405 30.300 0.096 0.000 0.856 168 R HN 0.459 nan 8.270 nan 0.000 0.436 169 D N 0.355 120.814 120.400 0.099 0.000 2.178 169 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 169 D C 1.818 178.164 176.300 0.077 0.000 0.980 169 D CA 1.395 55.441 54.000 0.077 0.000 0.842 169 D CB -0.069 40.761 40.800 0.049 0.000 0.948 169 D HN 0.367 nan 8.370 nan 0.000 0.472 170 M N -0.378 119.282 119.600 0.100 0.000 2.349 170 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 170 M C 2.104 178.482 176.300 0.131 0.000 1.076 170 M CA 0.787 56.115 55.300 0.046 0.000 1.126 170 M CB 0.195 32.817 32.600 0.038 0.000 1.392 170 M HN -0.157 nan 8.290 nan 0.000 0.440 171 R N -0.439 120.221 120.500 0.267 0.000 2.092 171 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 171 R C 2.309 178.783 176.300 0.290 0.000 1.119 171 R CA 0.987 57.289 56.100 0.336 0.000 0.970 171 R CB -0.096 30.391 30.300 0.311 0.000 0.864 171 R HN 0.252 nan 8.270 nan 0.000 0.440 172 Q N 0.834 120.760 119.800 0.209 0.000 2.050 172 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 172 Q C 1.822 177.917 176.000 0.159 0.000 0.980 172 Q CA 1.550 57.462 55.803 0.182 0.000 0.840 172 Q CB 0.041 28.847 28.738 0.113 0.000 0.898 172 Q HN 0.226 nan 8.270 nan 0.000 0.424 173 K N 0.011 120.464 120.400 0.089 0.000 2.057 173 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 173 K C 2.007 178.642 176.600 0.059 0.000 1.050 173 K CA 1.112 57.425 56.287 0.043 0.000 0.935 173 K CB -0.356 32.120 32.500 -0.041 0.000 0.715 173 K HN 0.147 nan 8.250 nan 0.000 0.439 174 A N 1.941 124.782 122.820 0.034 0.000 1.940 174 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 174 A C 0.925 178.642 177.584 0.221 0.000 1.176 174 A CA 1.073 53.176 52.037 0.110 0.000 0.631 174 A CB -0.582 18.531 19.000 0.188 0.000 0.814 174 A HN 0.274 nan 8.150 nan 0.000 0.446 175 H N -0.431 118.756 119.070 0.195 0.000 2.969 175 H HA 0.457 5.013 4.556 -0.000 0.000 0.269 175 H C 0.107 175.530 175.328 0.158 0.000 1.223 175 H CA 0.640 56.786 56.048 0.164 0.000 1.400 175 H CB 1.019 30.839 29.762 0.096 0.000 1.500 175 H HN 0.398 nan 8.280 nan 0.000 0.486 176 S N 1.262 117.135 115.700 0.289 0.000 6.227 176 S HA -0.134 4.336 4.470 -0.000 0.000 0.066 176 S C 1.892 176.600 174.600 0.179 0.000 1.240 176 S CA 0.398 58.711 58.200 0.188 0.000 1.264 176 S CB -0.329 62.948 63.200 0.128 0.000 1.321 176 S HN 0.523 nan 8.310 nan 0.000 0.472 177 T N 2.039 116.720 114.554 0.211 0.000 2.777 177 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 177 T C 1.288 176.164 174.700 0.294 0.000 1.040 177 T CA 1.469 63.696 62.100 0.211 0.000 1.141 177 T CB -0.275 68.711 68.868 0.197 0.000 0.868 177 T HN 0.578 nan 8.240 nan 0.000 0.444 178 W N 2.460 123.864 121.300 0.173 0.000 2.363 178 W HA -0.083 4.577 4.660 -0.000 0.000 0.296 178 W C 1.853 178.381 176.519 0.015 0.000 1.212 178 W CA 1.012 58.380 57.345 0.038 0.000 1.260 178 W CB -0.178 29.221 29.460 -0.101 0.000 1.131 178 W HN 0.164 nan 8.180 nan 0.000 0.530 179 K N 0.384 120.921 120.400 0.229 0.000 2.063 179 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 179 K C 1.930 178.533 176.600 0.005 0.000 1.048 179 K CA 1.743 58.098 56.287 0.114 0.000 0.928 179 K CB -0.589 31.995 32.500 0.139 0.000 0.713 179 K HN 0.396 nan 8.250 nan 0.000 0.442 180 Q N -0.195 119.616 119.800 0.018 0.000 2.297 180 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 180 Q C 1.959 177.917 176.000 -0.071 0.000 0.962 180 Q CA 0.805 56.600 55.803 -0.014 0.000 0.879 180 Q CB -0.010 28.736 28.738 0.013 0.000 0.947 180 Q HN 0.328 nan 8.270 nan 0.000 0.462 181 M N -0.768 118.751 119.600 -0.135 0.000 2.476 181 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 181 M C 0.973 177.111 176.300 -0.270 0.000 1.079 181 M CA 0.885 56.048 55.300 -0.228 0.000 1.104 181 M CB 0.111 32.472 32.600 -0.398 0.000 1.409 181 M HN 0.403 nan 8.290 nan 0.000 0.467 182 G N 1.451 110.105 108.800 -0.244 0.000 2.221 182 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.265 182 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.265 182 G C -0.186 174.554 174.900 -0.267 0.000 1.041 182 G CA -0.111 44.872 45.100 -0.196 0.000 0.807 182 G HN 0.409 nan 8.290 nan 0.000 0.502 183 E N -0.758 119.147 120.200 -0.492 0.000 2.437 183 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 183 E C 1.697 178.197 176.600 -0.167 0.000 1.030 183 E CA 0.664 56.781 56.400 -0.472 0.000 0.934 183 E CB 0.315 29.453 29.700 -0.937 0.000 0.943 183 E HN 0.762 nan 8.360 nan 0.000 0.444 184 Q N 3.106 122.851 119.800 -0.092 0.000 2.172 184 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 184 Q C 1.387 177.413 176.000 0.044 0.000 0.964 184 Q CA 1.965 57.757 55.803 -0.019 0.000 0.855 184 Q CB -0.137 28.589 28.738 -0.019 0.000 0.918 184 Q HN 0.406 nan 8.270 nan 0.000 0.444 185 R N 1.086 121.645 120.500 0.098 0.000 2.643 185 R HA 0.346 4.686 4.340 -0.000 0.000 0.272 185 R C -0.474 176.000 176.300 0.289 0.000 0.995 185 R CA -0.455 55.733 56.100 0.148 0.000 1.032 185 R CB 0.958 31.330 30.300 0.120 0.000 1.126 185 R HN 0.456 nan 8.270 nan 0.000 0.505 186 E N 2.821 123.127 120.200 0.176 0.000 2.345 186 E HA 0.117 4.467 4.350 -0.000 0.000 0.259 186 E C -0.370 176.123 176.600 -0.179 0.000 1.117 186 E CA -0.705 55.781 56.400 0.143 0.000 0.913 186 E CB 0.818 30.566 29.700 0.080 0.000 1.057 186 E HN 0.448 nan 8.360 nan 0.000 0.432 187 L N 2.479 123.381 121.223 -0.535 0.000 2.361 187 L HA 0.020 4.360 4.340 -0.000 0.000 0.278 187 L C 0.406 177.017 176.870 -0.431 0.000 1.113 187 L CA -0.266 53.982 54.840 -0.987 0.000 0.849 187 L CB 0.562 41.883 42.059 -1.230 0.000 1.155 187 L HN 0.350 nan 8.230 nan 0.000 0.452 188 Q N 4.032 123.564 119.800 -0.446 0.000 2.318 188 Q HA 0.346 4.686 4.340 -0.000 0.000 0.222 188 Q C -0.724 175.181 176.000 -0.158 0.000 1.003 188 Q CA -0.220 55.434 55.803 -0.248 0.000 0.936 188 Q CB 1.640 30.082 28.738 -0.493 0.000 1.204 188 Q HN 0.558 nan 8.270 nan 0.000 0.524 189 E N -1.434 118.779 120.200 0.023 0.000 2.343 189 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 189 E C -1.211 175.460 176.600 0.119 0.000 0.910 189 E CA -0.427 56.009 56.400 0.060 0.000 0.757 189 E CB 1.701 31.488 29.700 0.144 0.000 1.218 189 E HN 0.730 nan 8.360 nan 0.000 0.435 190 G N 0.995 109.842 108.800 0.078 0.000 2.341 190 G HA2 0.237 4.197 3.960 -0.000 0.000 0.299 190 G HA3 0.237 4.197 3.960 -0.000 0.000 0.299 190 G C -1.292 173.636 174.900 0.047 0.000 1.274 190 G CA -0.629 44.533 45.100 0.104 0.000 0.853 190 G HN 0.366 nan 8.290 nan 0.000 0.493 191 T N 0.745 115.337 114.554 0.063 0.000 2.744 191 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 191 T C -0.994 173.776 174.700 0.116 0.000 0.957 191 T CA 0.107 62.240 62.100 0.056 0.000 1.002 191 T CB 1.004 69.894 68.868 0.036 0.000 0.919 191 T HN 0.485 nan 8.240 nan 0.000 0.468 192 Y N 3.746 124.047 120.300 0.001 0.000 2.320 192 Y HA 0.589 5.138 4.550 -0.000 0.000 0.334 192 Y C -0.470 175.461 175.900 0.052 0.000 1.055 192 Y CA -0.810 57.308 58.100 0.030 0.000 1.143 192 Y CB 0.954 39.417 38.460 0.006 0.000 1.193 192 Y HN 0.448 nan 8.280 nan 0.000 0.477 193 V N 8.701 128.366 119.914 -0.415 0.000 2.459 193 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 193 V C -0.834 174.962 176.094 -0.497 0.000 1.029 193 V CA -0.845 61.277 62.300 -0.296 0.000 0.874 193 V CB 1.456 33.185 31.823 -0.157 0.000 0.985 193 V HN 0.951 nan 8.190 nan 0.000 0.438 194 M N 7.269 126.737 119.600 -0.220 0.000 2.238 194 M HA 0.599 5.079 4.480 -0.000 0.000 0.350 194 M C -1.607 174.661 176.300 -0.054 0.000 1.138 194 M CA -0.605 54.632 55.300 -0.105 0.000 1.040 194 M CB 1.360 33.987 32.600 0.045 0.000 1.639 194 M HN 0.697 nan 8.290 nan 0.000 0.451 195 L N 2.796 124.020 121.223 0.002 0.000 2.283 195 L HA 0.798 5.138 4.340 -0.000 0.000 0.259 195 L C 0.739 177.670 176.870 0.103 0.000 1.027 195 L CA -0.619 54.244 54.840 0.038 0.000 0.828 195 L CB 0.160 42.231 42.059 0.020 0.000 1.380 195 L HN 0.678 nan 8.230 nan 0.000 0.425 196 G N -1.212 107.650 108.800 0.104 0.000 2.421 196 G HA2 0.421 4.381 3.960 -0.000 0.000 0.217 196 G HA3 0.421 4.381 3.960 -0.000 0.000 0.217 196 G C 0.730 175.728 174.900 0.164 0.000 1.143 196 G CA 0.580 45.767 45.100 0.144 0.000 0.784 196 G HN 1.364 nan 8.290 nan 0.000 0.541 197 G N 0.084 108.915 108.800 0.052 0.000 2.750 197 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.228 197 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.228 197 G C -1.277 173.561 174.900 -0.104 0.000 1.367 197 G CA 0.054 45.098 45.100 -0.093 0.000 0.871 197 G HN 0.309 nan 8.290 nan 0.000 0.560 198 P HA 0.154 nan 4.420 nan 0.000 0.267 198 P C 0.543 177.483 177.300 -0.600 0.000 1.289 198 P CA 0.457 63.178 63.100 -0.632 0.000 0.866 198 P CB -0.239 30.997 31.700 -0.774 0.000 1.309 199 N N -0.278 118.200 118.700 -0.370 0.000 2.424 199 N HA 0.157 4.896 4.740 -0.000 0.000 0.257 199 N C -0.473 174.864 175.510 -0.288 0.000 1.250 199 N CA -0.476 52.368 53.050 -0.344 0.000 0.946 199 N CB 0.108 38.505 38.487 -0.150 0.000 1.175 199 N HN -0.287 nan 8.380 nan 0.000 0.477 200 F N -0.116 119.791 119.950 -0.071 0.000 2.378 200 F HA 0.279 4.806 4.527 -0.000 0.000 0.319 200 F C 0.881 176.661 175.800 -0.034 0.000 1.155 200 F CA -0.622 57.350 58.000 -0.047 0.000 1.157 200 F CB 0.401 39.381 39.000 -0.032 0.000 1.252 200 F HN 0.483 nan 8.300 nan 0.000 0.550 201 E N -0.425 119.898 120.200 0.204 0.000 2.373 201 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 201 E C 0.133 176.773 176.600 0.067 0.000 1.073 201 E CA -0.414 56.043 56.400 0.095 0.000 0.894 201 E CB 0.291 30.030 29.700 0.065 0.000 1.008 201 E HN 0.585 nan 8.360 nan 0.000 0.420 202 T N -2.097 112.482 114.554 0.042 0.000 2.824 202 T HA 0.170 4.520 4.350 -0.000 0.000 0.277 202 T C 1.219 175.929 174.700 0.016 0.000 0.975 202 T CA -0.780 61.336 62.100 0.028 0.000 0.966 202 T CB 0.661 69.541 68.868 0.020 0.000 1.054 202 T HN 0.116 nan 8.240 nan 0.000 0.533 203 V N 1.373 121.292 119.914 0.010 0.000 2.295 203 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 203 V C 3.138 179.234 176.094 0.003 0.000 1.049 203 V CA 2.368 64.669 62.300 0.003 0.000 1.024 203 V CB -1.644 30.179 31.823 0.000 0.000 0.648 203 V HN 1.072 nan 8.190 nan 0.000 0.447 204 A N -0.553 122.270 122.820 0.006 0.000 1.908 204 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 204 A C 2.158 179.747 177.584 0.008 0.000 1.181 204 A CA 2.061 54.101 52.037 0.006 0.000 0.627 204 A CB -0.501 18.504 19.000 0.008 0.000 0.818 204 A HN 0.639 nan 8.150 nan 0.000 0.445 205 E N -0.921 119.286 120.200 0.011 0.000 2.051 205 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 205 E C 2.094 178.699 176.600 0.008 0.000 0.991 205 E CA 1.365 57.774 56.400 0.014 0.000 0.799 205 E CB -0.348 29.364 29.700 0.021 0.000 0.748 205 E HN 0.690 nan 8.360 nan 0.000 0.449 206 C N 0.327 119.630 119.300 0.004 0.000 2.429 206 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 206 C C 2.604 177.588 174.990 -0.011 0.000 1.262 206 C CA 0.508 59.523 59.018 -0.006 0.000 1.733 206 C CB -0.762 26.972 27.740 -0.010 0.000 2.010 206 C HN 0.324 nan 8.230 nan 0.000 0.483 207 R N 0.647 121.142 120.500 -0.008 0.000 2.081 207 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 207 R C 2.125 178.421 176.300 -0.007 0.000 1.131 207 R CA 1.016 57.109 56.100 -0.011 0.000 0.960 207 R CB -0.814 29.482 30.300 -0.007 0.000 0.856 207 R HN 0.621 nan 8.270 nan 0.000 0.436 208 L N 0.200 121.423 121.223 0.001 0.000 1.989 208 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 208 L C 1.782 178.658 176.870 0.009 0.000 1.071 208 L CA 1.639 56.485 54.840 0.009 0.000 0.749 208 L CB -0.261 41.808 42.059 0.016 0.000 0.890 208 L HN 0.238 nan 8.230 nan 0.000 0.431 209 L N -0.287 120.938 121.223 0.003 0.000 2.079 209 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 209 L C 2.859 179.721 176.870 -0.015 0.000 1.081 209 L CA 1.173 56.011 54.840 -0.003 0.000 0.752 209 L CB -0.631 41.418 42.059 -0.017 0.000 0.896 209 L HN 0.335 nan 8.230 nan 0.000 0.433 210 R N 1.094 121.580 120.500 -0.024 0.000 2.066 210 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 210 R C 1.901 178.185 176.300 -0.027 0.000 1.131 210 R CA 1.610 57.687 56.100 -0.039 0.000 0.955 210 R CB -0.758 29.513 30.300 -0.049 0.000 0.851 210 R HN 0.404 nan 8.270 nan 0.000 0.432 211 N N 0.375 119.066 118.700 -0.015 0.000 2.364 211 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 211 N C 0.977 176.489 175.510 0.004 0.000 1.022 211 N CA 0.747 53.793 53.050 -0.007 0.000 0.883 211 N CB -0.100 38.386 38.487 -0.002 0.000 0.965 211 N HN 0.161 nan 8.380 nan 0.000 0.438 212 L N 0.172 121.403 121.223 0.013 0.000 2.610 212 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 212 L C 1.437 178.325 176.870 0.029 0.000 1.149 212 L CA 0.439 55.300 54.840 0.034 0.000 0.872 212 L CB -1.028 41.067 42.059 0.059 0.000 0.992 212 L HN 0.351 nan 8.230 nan 0.000 0.447 213 G N -1.490 107.313 108.800 0.005 0.000 2.141 213 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 213 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 213 G C 0.530 175.423 174.900 -0.012 0.000 0.982 213 G CA 0.134 45.232 45.100 -0.003 0.000 0.662 213 G HN 0.675 nan 8.290 nan 0.000 0.527 214 A N -0.317 122.492 122.820 -0.018 0.000 2.322 214 A HA 0.654 4.974 4.320 -0.000 0.000 0.269 214 A C 0.973 178.523 177.584 -0.057 0.000 1.094 214 A CA 0.506 52.527 52.037 -0.026 0.000 0.807 214 A CB 0.515 19.491 19.000 -0.039 0.000 1.047 214 A HN 0.174 nan 8.150 nan 0.000 0.487 215 D N -0.012 120.369 120.400 -0.033 0.000 2.422 215 D HA 0.344 4.984 4.640 -0.000 0.000 0.218 215 D C 0.422 176.742 176.300 0.033 0.000 1.047 215 D CA 1.311 55.266 54.000 -0.075 0.000 0.885 215 D CB 0.644 41.436 40.800 -0.013 0.000 1.035 215 D HN 0.674 nan 8.370 nan 0.000 0.502 216 A N 0.659 123.524 122.820 0.075 0.000 2.549 216 A HA 0.561 4.880 4.320 -0.000 0.000 0.297 216 A C -1.477 176.041 177.584 -0.111 0.000 1.061 216 A CA -0.579 51.517 52.037 0.097 0.000 0.690 216 A CB 2.410 21.568 19.000 0.262 0.000 1.287 216 A HN -0.063 nan 8.150 nan 0.000 0.402 217 V N 0.967 120.813 119.914 -0.113 0.000 2.656 217 V HA 0.950 5.070 4.120 -0.000 0.000 0.307 217 V C 0.133 176.126 176.094 -0.168 0.000 1.051 217 V CA 0.708 62.856 62.300 -0.254 0.000 0.893 217 V CB 1.751 33.510 31.823 -0.108 0.000 0.999 217 V HN 1.937 nan 8.190 nan 0.000 0.426 218 G N 4.419 113.043 108.800 -0.293 0.000 2.721 218 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 218 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 218 G C -0.666 174.327 174.900 0.154 0.000 1.383 218 G CA -0.591 44.570 45.100 0.101 0.000 0.788 218 G HN 0.696 nan 8.290 nan 0.000 0.500 219 M N 0.981 120.769 119.600 0.313 0.000 2.496 219 M HA 0.308 4.788 4.480 -0.000 0.000 0.330 219 M C 0.513 177.071 176.300 0.430 0.000 1.133 219 M CA -0.242 55.270 55.300 0.353 0.000 0.964 219 M CB 0.731 33.571 32.600 0.399 0.000 1.401 219 M HN 0.568 nan 8.290 nan 0.000 0.520 220 S N -2.414 113.523 115.700 0.394 0.000 2.973 220 S HA 0.666 5.136 4.470 -0.000 0.000 0.317 220 S C 0.562 175.229 174.600 0.112 0.000 1.196 220 S CA 0.232 58.571 58.200 0.232 0.000 0.894 220 S CB 1.807 65.118 63.200 0.185 0.000 1.292 220 S HN 0.222 nan 8.310 nan 0.000 0.614 221 T N -0.026 114.504 114.554 -0.040 0.000 12.655 221 T HA -0.275 4.075 4.350 -0.000 0.000 0.417 221 T C 1.372 175.988 174.700 -0.141 0.000 1.457 221 T CA 1.598 63.619 62.100 -0.132 0.000 2.398 221 T CB -2.261 66.436 68.868 -0.284 0.000 2.819 221 T HN 0.969 nan 8.240 nan 0.000 0.750 222 V N 3.317 123.150 119.914 -0.135 0.000 2.278 222 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 222 V C -0.040 175.863 176.094 -0.318 0.000 1.062 222 V CA 2.871 64.996 62.300 -0.291 0.000 1.038 222 V CB -1.672 29.931 31.823 -0.367 0.000 0.646 222 V HN 0.478 nan 8.190 nan 0.000 0.447 223 P HA -0.147 nan 4.420 nan 0.000 0.215 223 P C 1.530 178.674 177.300 -0.259 0.000 1.153 223 P CA 1.465 64.293 63.100 -0.453 0.000 0.853 223 P CB -0.013 31.264 31.700 -0.705 0.000 0.788 224 E N -0.579 119.507 120.200 -0.189 0.000 2.110 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 224 E C 2.040 178.565 176.600 -0.124 0.000 0.988 224 E CA 0.916 57.234 56.400 -0.138 0.000 0.804 224 E CB -0.822 28.812 29.700 -0.109 0.000 0.745 224 E HN 0.008 nan 8.360 nan 0.000 0.458 225 V N 0.856 120.695 119.914 -0.126 0.000 2.307 225 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 225 V C 2.126 178.162 176.094 -0.097 0.000 1.045 225 V CA 1.477 63.706 62.300 -0.118 0.000 1.024 225 V CB -0.369 31.401 31.823 -0.089 0.000 0.651 225 V HN 0.267 nan 8.190 nan 0.000 0.449 226 I N -0.179 120.337 120.570 -0.090 0.000 2.127 226 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 226 I C 2.397 178.482 176.117 -0.052 0.000 1.075 226 I CA 1.507 62.773 61.300 -0.057 0.000 1.334 226 I CB -0.541 37.403 38.000 -0.094 0.000 1.040 226 I HN 0.139 nan 8.210 nan 0.000 0.405 227 V N 1.078 120.936 119.914 -0.094 0.000 2.332 227 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 227 V C 2.713 178.769 176.094 -0.064 0.000 1.055 227 V CA 1.992 64.239 62.300 -0.088 0.000 1.038 227 V CB -1.154 30.581 31.823 -0.146 0.000 0.651 227 V HN 0.518 nan 8.190 nan 0.000 0.450 228 A N -0.056 122.716 122.820 -0.080 0.000 1.865 228 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 228 A C 2.371 179.930 177.584 -0.042 0.000 1.191 228 A CA 1.650 53.647 52.037 -0.067 0.000 0.623 228 A CB -0.479 18.480 19.000 -0.067 0.000 0.826 228 A HN 0.385 nan 8.150 nan 0.000 0.444 229 R N -0.847 119.630 120.500 -0.038 0.000 2.081 229 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 229 R C 2.150 178.468 176.300 0.030 0.000 1.131 229 R CA 1.522 57.610 56.100 -0.021 0.000 0.960 229 R CB -1.270 29.008 30.300 -0.036 0.000 0.856 229 R HN 0.869 nan 8.270 nan 0.000 0.436 230 H N 0.435 119.476 119.070 -0.049 0.000 2.352 230 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 230 H C 1.115 176.440 175.328 -0.005 0.000 1.097 230 H CA 1.910 57.942 56.048 -0.026 0.000 1.311 230 H CB 0.230 29.968 29.762 -0.041 0.000 1.377 230 H HN 0.333 nan 8.280 nan 0.000 0.504 231 C N -0.420 118.830 119.300 -0.084 0.000 2.525 231 C HA 0.591 5.051 4.460 -0.000 0.000 0.313 231 C C 1.549 176.515 174.990 -0.041 0.000 1.311 231 C CA 0.116 59.077 59.018 -0.094 0.000 1.725 231 C CB -0.745 26.961 27.740 -0.057 0.000 1.926 231 C HN 0.740 nan 8.230 nan 0.000 0.595 232 G N 1.053 109.827 108.800 -0.043 0.000 2.147 232 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 232 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 232 G C -0.256 174.638 174.900 -0.009 0.000 1.005 232 G CA 0.296 45.383 45.100 -0.021 0.000 0.713 232 G HN 0.683 nan 8.290 nan 0.000 0.515 233 L N -0.278 120.937 121.223 -0.012 0.000 2.375 233 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 233 L C 1.145 178.011 176.870 -0.007 0.000 1.107 233 L CA -1.071 53.768 54.840 -0.002 0.000 0.806 233 L CB 0.991 43.053 42.059 0.004 0.000 1.146 233 L HN 0.297 nan 8.230 nan 0.000 0.447 234 R N 1.630 122.134 120.500 0.006 0.000 2.340 234 R HA 0.521 4.860 4.340 -0.000 0.000 0.300 234 R C -1.395 174.920 176.300 0.024 0.000 1.069 234 R CA -0.353 55.756 56.100 0.015 0.000 0.984 234 R CB 0.941 31.257 30.300 0.025 0.000 1.003 234 R HN 0.447 nan 8.270 nan 0.000 0.459 235 V N 5.868 125.791 119.914 0.014 0.000 2.604 235 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 235 V C -1.039 175.146 176.094 0.152 0.000 1.043 235 V CA -0.662 61.652 62.300 0.023 0.000 0.888 235 V CB 1.509 33.252 31.823 -0.133 0.000 0.995 235 V HN 0.743 nan 8.190 nan 0.000 0.429 236 F N 3.068 123.050 119.950 0.052 0.000 2.561 236 F HA 0.885 5.412 4.527 -0.000 0.000 0.313 236 F C 0.062 175.942 175.800 0.132 0.000 1.126 236 F CA -0.169 57.908 58.000 0.128 0.000 0.918 236 F CB 1.945 40.998 39.000 0.089 0.000 1.199 236 F HN 0.647 nan 8.300 nan 0.000 0.444 237 G N 4.134 112.528 108.800 -0.677 0.000 2.672 237 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 237 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 237 G C -2.150 172.365 174.900 -0.643 0.000 1.375 237 G CA -0.750 43.994 45.100 -0.594 0.000 0.890 237 G HN 0.950 nan 8.290 nan 0.000 0.476 238 F N -1.375 118.333 119.950 -0.402 0.000 2.693 238 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 238 F C -0.679 175.025 175.800 -0.160 0.000 1.129 238 F CA -1.417 56.419 58.000 -0.272 0.000 0.948 238 F CB 1.467 40.368 39.000 -0.166 0.000 1.315 238 F HN 0.452 nan 8.300 nan 0.000 0.447 239 S N 2.223 118.025 115.700 0.169 0.000 2.503 239 S HA 0.608 5.078 4.470 -0.000 0.000 0.301 239 S C -1.309 173.416 174.600 0.208 0.000 1.087 239 S CA -0.778 57.492 58.200 0.116 0.000 1.042 239 S CB 1.697 64.968 63.200 0.119 0.000 1.043 239 S HN 0.815 nan 8.310 nan 0.000 0.489 240 L N 4.413 125.745 121.223 0.181 0.000 2.264 240 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 240 L C -1.066 175.852 176.870 0.079 0.000 1.044 240 L CA -0.689 54.232 54.840 0.135 0.000 0.807 240 L CB 0.431 42.581 42.059 0.152 0.000 1.192 240 L HN 0.528 nan 8.230 nan 0.000 0.425 241 I N 4.564 125.145 120.570 0.020 0.000 2.496 241 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 241 I C 1.297 177.435 176.117 0.034 0.000 1.080 241 I CA 0.262 61.581 61.300 0.031 0.000 1.404 241 I CB 1.245 39.235 38.000 -0.015 0.000 1.403 241 I HN 0.637 nan 8.210 nan 0.000 0.539 242 T N 1.982 116.560 114.554 0.040 0.000 3.144 242 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 242 T C 0.325 175.016 174.700 -0.014 0.000 0.966 242 T CA -0.471 61.636 62.100 0.013 0.000 0.907 242 T CB 0.047 68.923 68.868 0.013 0.000 1.152 242 T HN 0.679 nan 8.240 nan 0.000 0.532 243 N N 0.180 118.876 118.700 -0.007 0.000 3.682 243 N HA 0.440 5.179 4.740 -0.000 0.000 0.323 243 N C -1.532 173.966 175.510 -0.019 0.000 1.402 243 N CA -0.674 52.352 53.050 -0.040 0.000 0.619 243 N CB 0.909 39.330 38.487 -0.110 0.000 3.366 243 N HN 0.080 nan 8.380 nan 0.000 0.520 244 K N 0.270 120.650 120.400 -0.033 0.000 2.589 244 K HA 0.209 4.529 4.320 -0.000 0.000 0.265 244 K C -1.588 174.985 176.600 -0.045 0.000 0.935 244 K CA -0.501 55.750 56.287 -0.059 0.000 0.850 244 K CB 2.809 35.281 32.500 -0.047 0.000 1.372 244 K HN 0.322 nan 8.250 nan 0.000 0.420 245 V N 5.061 124.944 119.914 -0.051 0.000 2.420 245 V HA -0.023 4.097 4.120 -0.000 0.000 0.274 245 V C 0.864 176.944 176.094 -0.023 0.000 1.003 245 V CA 0.340 62.620 62.300 -0.034 0.000 1.092 245 V CB -0.809 30.995 31.823 -0.032 0.000 1.002 245 V HN 0.554 nan 8.190 nan 0.000 0.473 246 I N 1.831 122.389 120.570 -0.020 0.000 3.833 246 I HA 0.501 4.671 4.170 -0.000 0.000 0.328 246 I C -0.092 176.017 176.117 -0.013 0.000 1.554 246 I CA 0.213 61.503 61.300 -0.017 0.000 1.116 246 I CB 0.319 38.307 38.000 -0.021 0.000 1.182 246 I HN 0.304 nan 8.210 nan 0.000 0.459 247 M N 0.788 120.382 119.600 -0.011 0.000 2.518 247 M HA 0.503 4.983 4.480 -0.000 0.000 0.300 247 M C -0.671 175.625 176.300 -0.007 0.000 1.175 247 M CA -0.406 54.889 55.300 -0.009 0.000 0.890 247 M CB 2.119 34.714 32.600 -0.009 0.000 1.710 247 M HN 0.022 nan 8.290 nan 0.000 0.453 252 Q N 1.030 120.827 119.800 -0.006 0.000 3.077 252 Q HA 0.698 5.038 4.340 -0.000 0.000 0.317 252 Q C -0.192 175.803 176.000 -0.008 0.000 0.864 252 Q CA -0.496 55.302 55.803 -0.009 0.000 0.808 252 Q CB -0.623 28.109 28.738 -0.009 0.000 1.532 252 Q HN 2.280 nan 8.270 nan 0.000 0.474 253 G N -0.267 108.525 108.800 -0.013 0.000 2.714 253 G HA2 0.751 4.711 3.960 -0.000 0.000 0.292 253 G HA3 0.751 4.711 3.960 -0.000 0.000 0.292 253 G C -0.850 174.039 174.900 -0.019 0.000 1.308 253 G CA -0.305 44.787 45.100 -0.013 0.000 0.964 253 G HN 0.771 nan 8.290 nan 0.000 0.484 254 K N -0.341 120.049 120.400 -0.018 0.000 2.238 254 K HA 0.743 5.063 4.320 -0.000 0.000 0.239 254 K C -0.126 176.437 176.600 -0.062 0.000 0.987 254 K CA -0.670 55.603 56.287 -0.023 0.000 0.857 254 K CB 2.146 34.653 32.500 0.011 0.000 1.154 254 K HN 0.603 nan 8.250 nan 0.000 0.439 255 A N 1.751 124.496 122.820 -0.125 0.000 2.425 255 A HA 0.208 4.528 4.320 -0.000 0.000 0.249 255 A C -0.557 176.921 177.584 -0.177 0.000 1.084 255 A CA -0.340 51.502 52.037 -0.325 0.000 0.781 255 A CB -0.113 18.410 19.000 -0.794 0.000 1.019 255 A HN 0.678 nan 8.150 nan 0.000 0.490 256 N N 0.077 118.693 118.700 -0.139 0.000 2.258 256 N HA 0.177 4.917 4.740 -0.000 0.000 0.299 256 N C 0.551 176.180 175.510 0.197 0.000 1.047 256 N CA -0.483 52.618 53.050 0.085 0.000 0.814 256 N CB 1.436 39.943 38.487 0.033 0.000 1.413 256 N HN 0.858 nan 8.380 nan 0.000 0.478 257 H N 0.941 120.149 119.070 0.230 0.000 2.489 257 H HA -0.023 4.533 4.556 -0.000 0.000 0.293 257 H C -0.456 174.932 175.328 0.101 0.000 1.066 257 H CA 0.860 57.029 56.048 0.202 0.000 1.305 257 H CB 0.727 30.573 29.762 0.141 0.000 1.386 257 H HN 0.417 nan 8.280 nan 0.000 0.551 258 E N 1.633 121.851 120.200 0.029 0.000 2.222 258 E HA 0.029 4.379 4.350 -0.000 0.000 0.312 258 E C -0.333 176.234 176.600 -0.056 0.000 1.263 258 E CA 0.324 56.699 56.400 -0.041 0.000 1.356 258 E CB -0.331 29.376 29.700 0.010 0.000 1.180 258 E HN 0.640 nan 8.360 nan 0.000 0.494 259 E N -0.071 120.066 120.200 -0.106 0.000 3.601 259 E HA 0.035 4.385 4.350 -0.000 0.000 0.142 259 E C 0.206 176.742 176.600 -0.106 0.000 0.966 259 E CA 0.019 56.372 56.400 -0.079 0.000 1.527 259 E CB 0.464 30.124 29.700 -0.067 0.000 1.089 259 E HN 0.073 nan 8.360 nan 0.000 0.383 260 V N 0.457 120.276 119.914 -0.158 0.000 3.431 260 V HA 0.029 4.149 4.120 -0.000 0.000 0.253 260 V C 1.696 177.751 176.094 -0.066 0.000 1.184 260 V CA 0.675 62.881 62.300 -0.156 0.000 1.104 260 V CB 0.539 32.197 31.823 -0.274 0.000 0.799 260 V HN 0.370 nan 8.190 nan 0.000 0.462 261 L N 0.711 121.898 121.223 -0.060 0.000 1.994 261 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 261 L C 2.474 179.336 176.870 -0.014 0.000 1.071 261 L CA 2.302 57.124 54.840 -0.029 0.000 0.745 261 L CB -0.744 41.298 42.059 -0.028 0.000 0.892 261 L HN 0.311 nan 8.230 nan 0.000 0.431 262 E N 0.485 120.675 120.200 -0.016 0.000 2.209 262 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 262 E C 2.155 178.763 176.600 0.014 0.000 0.993 262 E CA 1.269 57.669 56.400 -0.001 0.000 0.819 262 E CB -0.654 29.044 29.700 -0.003 0.000 0.745 262 E HN 0.699 nan 8.360 nan 0.000 0.477 263 A N 0.864 123.692 122.820 0.012 0.000 2.121 263 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 263 A C 2.295 179.901 177.584 0.036 0.000 1.154 263 A CA 1.534 53.592 52.037 0.034 0.000 0.679 263 A CB -0.445 18.576 19.000 0.035 0.000 0.795 263 A HN 0.331 nan 8.150 nan 0.000 0.458 264 G N -1.101 107.712 108.800 0.021 0.000 2.645 264 G HA2 0.041 4.001 3.960 -0.000 0.000 0.207 264 G HA3 0.041 4.001 3.960 -0.000 0.000 0.207 264 G C 1.293 176.204 174.900 0.019 0.000 1.145 264 G CA 0.450 45.563 45.100 0.021 0.000 0.831 264 G HN 0.244 nan 8.290 nan 0.000 0.563 265 K N 0.605 121.013 120.400 0.012 0.000 2.412 265 K HA -0.231 4.088 4.320 -0.000 0.000 0.202 265 K C 1.949 178.556 176.600 0.010 0.000 1.042 265 K CA 2.057 58.349 56.287 0.009 0.000 0.934 265 K CB -0.085 32.417 32.500 0.004 0.000 0.742 265 K HN 0.773 nan 8.250 nan 0.000 0.492 266 Q N -5.892 113.918 119.800 0.017 0.000 1.234 266 Q HA 0.056 4.396 4.340 -0.000 0.000 0.120 266 Q C 1.341 177.357 176.000 0.025 0.000 0.651 266 Q CA 0.623 56.435 55.803 0.015 0.000 0.586 266 Q CB -0.962 27.781 28.738 0.008 0.000 1.027 266 Q HN -0.002 nan 8.270 nan 0.000 0.318 267 A N 2.274 125.117 122.820 0.038 0.000 1.828 267 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 267 A C 2.356 179.983 177.584 0.072 0.000 1.203 267 A CA 3.085 55.158 52.037 0.060 0.000 0.614 267 A CB -1.293 17.751 19.000 0.073 0.000 0.844 267 A HN 0.926 nan 8.150 nan 0.000 0.445 268 A N 0.391 123.253 122.820 0.069 0.000 1.887 268 A HA -0.434 3.886 4.320 -0.000 0.000 0.225 268 A C 2.182 179.807 177.584 0.067 0.000 1.464 268 A CA 3.352 55.432 52.037 0.072 0.000 0.717 268 A CB -1.365 17.666 19.000 0.052 0.000 0.848 268 A HN 0.806 nan 8.150 nan 0.000 0.477 269 Q N -0.629 119.197 119.800 0.044 0.000 2.062 269 Q HA -0.274 4.066 4.340 -0.000 0.000 0.209 269 Q C 1.914 177.936 176.000 0.037 0.000 0.996 269 Q CA 1.896 57.718 55.803 0.032 0.000 0.859 269 Q CB -0.627 28.118 28.738 0.012 0.000 0.920 269 Q HN 0.773 nan 8.270 nan 0.000 0.415 270 K N 0.662 121.081 120.400 0.032 0.000 2.025 270 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 270 K C 2.410 179.076 176.600 0.111 0.000 1.049 270 K CA 0.993 57.295 56.287 0.024 0.000 0.933 270 K CB -0.259 32.241 32.500 -0.000 0.000 0.714 270 K HN 0.153 nan 8.250 nan 0.000 0.438 271 L N 1.522 122.833 121.223 0.147 0.000 2.017 271 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 271 L C 2.443 179.463 176.870 0.250 0.000 1.073 271 L CA 1.492 56.478 54.840 0.244 0.000 0.745 271 L CB -0.287 41.928 42.059 0.259 0.000 0.894 271 L HN 0.189 nan 8.230 nan 0.000 0.432 272 E N -0.522 119.777 120.200 0.164 0.000 2.038 272 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 272 E C 2.202 178.870 176.600 0.113 0.000 1.000 272 E CA 1.808 58.282 56.400 0.124 0.000 0.803 272 E CB -0.082 29.666 29.700 0.081 0.000 0.750 272 E HN 0.607 nan 8.360 nan 0.000 0.448 273 Q N -0.254 119.606 119.800 0.101 0.000 2.119 273 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 273 Q C 2.033 178.117 176.000 0.139 0.000 0.972 273 Q CA 1.237 57.090 55.803 0.083 0.000 0.847 273 Q CB -0.456 28.306 28.738 0.039 0.000 0.903 273 Q HN 0.218 nan 8.270 nan 0.000 0.433 274 F N 2.219 122.179 119.950 0.016 0.000 2.095 274 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 274 F C 1.989 177.820 175.800 0.052 0.000 1.104 274 F CA 1.134 59.154 58.000 0.035 0.000 1.232 274 F CB -0.413 38.619 39.000 0.053 0.000 0.987 274 F HN -0.102 nan 8.300 nan 0.000 0.475 275 V N -0.707 119.224 119.914 0.028 0.000 2.358 275 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 275 V C 2.480 178.532 176.094 -0.069 0.000 1.047 275 V CA 1.909 64.183 62.300 -0.044 0.000 1.035 275 V CB -1.163 30.741 31.823 0.136 0.000 0.658 275 V HN 0.319 nan 8.190 nan 0.000 0.452 276 S N 0.327 116.021 115.700 -0.011 0.000 2.353 276 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 276 S C 1.940 176.511 174.600 -0.049 0.000 1.035 276 S CA 1.388 59.577 58.200 -0.019 0.000 1.025 276 S CB -0.432 62.772 63.200 0.006 0.000 0.902 276 S HN 0.319 nan 8.310 nan 0.000 0.440 277 L N 0.998 122.193 121.223 -0.046 0.000 2.079 277 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 277 L C 2.172 178.973 176.870 -0.115 0.000 1.081 277 L CA 1.314 56.121 54.840 -0.054 0.000 0.752 277 L CB -1.347 40.707 42.059 -0.008 0.000 0.896 277 L HN 0.271 nan 8.230 nan 0.000 0.433 278 L N -1.276 119.816 121.223 -0.220 0.000 2.131 278 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 278 L C 2.415 179.157 176.870 -0.212 0.000 1.092 278 L CA 1.320 55.977 54.840 -0.306 0.000 0.759 278 L CB -0.369 41.368 42.059 -0.537 0.000 0.903 278 L HN 0.184 nan 8.230 nan 0.000 0.435 279 M N -0.822 118.690 119.600 -0.147 0.000 2.144 279 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 279 M C 2.230 178.479 176.300 -0.086 0.000 1.067 279 M CA 1.764 57.003 55.300 -0.102 0.000 1.095 279 M CB -1.689 30.872 32.600 -0.065 0.000 1.365 279 M HN 0.391 nan 8.290 nan 0.000 0.406 280 A N -1.420 121.354 122.820 -0.077 0.000 2.248 280 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 280 A C 2.158 179.703 177.584 -0.065 0.000 1.174 280 A CA 1.194 53.196 52.037 -0.058 0.000 0.750 280 A CB -0.469 18.505 19.000 -0.044 0.000 0.780 280 A HN 0.451 nan 8.150 nan 0.000 0.478 281 S N -0.675 114.967 115.700 -0.096 0.000 2.539 281 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 281 S C 0.542 175.088 174.600 -0.090 0.000 0.987 281 S CA -0.527 57.618 58.200 -0.092 0.000 0.929 281 S CB -0.280 62.851 63.200 -0.114 0.000 0.832 281 S HN 0.402 nan 8.310 nan 0.000 0.492 282 I N 0.000 120.516 120.570 -0.090 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 282 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494