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 1jou_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 V N 5.700 125.638 119.914 0.039 0.000 2.439 17 V HA 0.440 4.560 4.120 -0.001 0.000 0.282 17 V C 0.870 176.988 176.094 0.040 0.000 1.039 17 V CA -0.309 62.013 62.300 0.036 0.000 0.913 17 V CB 1.334 33.179 31.823 0.037 0.000 0.983 17 V HN 0.863 nan 8.190 nan 0.000 0.460 18 E N 1.582 121.800 120.200 0.030 0.000 2.637 18 E HA -0.183 4.166 4.350 -0.001 0.000 0.265 18 E C 0.553 177.174 176.600 0.034 0.000 1.073 18 E CA 0.943 57.361 56.400 0.030 0.000 0.778 18 E CB -1.096 28.626 29.700 0.037 0.000 1.362 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N -0.679 108.135 108.800 0.024 0.000 2.857 19 G HA2 0.683 4.642 3.960 -0.001 0.000 0.217 19 G HA3 0.683 4.642 3.960 -0.001 0.000 0.217 19 G C -0.269 174.632 174.900 0.002 0.000 1.357 19 G CA 0.125 45.234 45.100 0.016 0.000 1.033 19 G HN 0.096 nan 8.290 nan 0.000 0.571 20 S N -0.894 114.800 115.700 -0.010 0.000 2.661 20 S HA 0.471 4.941 4.470 -0.001 0.000 0.285 20 S C -1.602 172.981 174.600 -0.028 0.000 1.138 20 S CA -0.685 57.508 58.200 -0.012 0.000 0.855 20 S CB 1.848 65.045 63.200 -0.005 0.000 1.136 20 S HN 0.499 nan 8.310 nan 0.000 0.484 21 D N 1.873 122.263 120.400 -0.016 0.000 2.414 21 D HA 0.458 5.097 4.640 -0.001 0.000 0.242 21 D C 0.177 176.477 176.300 -0.001 0.000 1.129 21 D CA 0.200 54.192 54.000 -0.014 0.000 0.885 21 D CB 0.640 41.455 40.800 0.026 0.000 1.198 21 D HN 0.635 nan 8.370 nan 0.000 0.437 22 A N 2.568 125.387 122.820 -0.001 0.000 2.322 22 A HA 0.244 4.563 4.320 -0.001 0.000 0.269 22 A C 0.435 178.060 177.584 0.068 0.000 1.094 22 A CA -0.469 51.566 52.037 -0.003 0.000 0.807 22 A CB 0.382 19.340 19.000 -0.069 0.000 1.047 22 A HN 0.528 nan 8.150 nan 0.000 0.487 23 E N 0.728 120.914 120.200 -0.023 0.000 2.373 23 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 23 E C -0.283 176.245 176.600 -0.120 0.000 1.073 23 E CA -0.617 55.747 56.400 -0.059 0.000 0.894 23 E CB 0.622 30.283 29.700 -0.065 0.000 1.008 23 E HN 0.455 nan 8.360 nan 0.000 0.420 24 I N 1.982 122.436 120.570 -0.194 0.000 2.683 24 I HA -0.059 4.111 4.170 -0.001 0.000 0.286 24 I C 1.524 177.592 176.117 -0.081 0.000 1.175 24 I CA 1.097 62.270 61.300 -0.212 0.000 1.429 24 I CB -0.481 37.415 38.000 -0.172 0.000 1.371 24 I HN 0.940 nan 8.210 nan 0.000 0.569 25 G N 5.554 114.335 108.800 -0.032 0.000 2.155 25 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.257 25 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.257 25 G C 1.015 175.768 174.900 -0.245 0.000 0.983 25 G CA 0.677 45.728 45.100 -0.081 0.000 0.676 25 G HN 0.649 nan 8.290 nan 0.000 0.528 26 M N -0.013 119.438 119.600 -0.248 0.000 2.296 26 M HA 0.210 4.689 4.480 -0.001 0.000 0.265 26 M C 1.377 177.330 176.300 -0.578 0.000 1.064 26 M CA 1.956 57.057 55.300 -0.333 0.000 1.109 26 M CB 0.242 32.703 32.600 -0.232 0.000 1.396 26 M HN 0.382 nan 8.290 nan 0.000 0.430 27 S N 0.448 115.772 115.700 -0.626 0.000 2.359 27 S HA 0.329 4.799 4.470 -0.001 0.000 0.148 27 S C -1.984 172.045 174.600 -0.952 0.000 1.610 27 S CA -1.215 56.394 58.200 -0.986 0.000 1.274 27 S CB 0.576 63.443 63.200 -0.556 0.000 1.380 27 S HN 0.228 nan 8.310 nan 0.000 0.380 28 P HA 0.006 nan 4.420 nan 0.000 0.231 28 P C 0.617 177.773 177.300 -0.240 0.000 1.158 28 P CA 0.546 63.360 63.100 -0.476 0.000 0.763 28 P CB -0.338 31.151 31.700 -0.351 0.000 0.805 29 W N -1.265 120.053 121.300 0.030 0.000 3.278 29 W HA 0.468 5.128 4.660 -0.001 0.000 0.308 29 W C 0.536 177.110 176.519 0.091 0.000 1.253 29 W CA -0.775 56.604 57.345 0.056 0.000 1.759 29 W CB -1.404 28.076 29.460 0.033 0.000 1.093 29 W HN -0.174 nan 8.180 nan 0.000 0.648 30 Q N 1.979 121.834 119.800 0.092 0.000 2.300 30 Q HA 0.319 4.658 4.340 -0.001 0.000 0.280 30 Q C -0.700 175.474 176.000 0.290 0.000 1.033 30 Q CA 0.338 56.251 55.803 0.184 0.000 0.903 30 Q CB 0.941 29.704 28.738 0.042 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 4.995 125.107 119.914 0.330 0.000 2.789 31 V HA 0.448 4.567 4.120 -0.001 0.000 0.311 31 V C -0.440 175.855 176.094 0.336 0.000 1.073 31 V CA -0.798 61.684 62.300 0.304 0.000 0.921 31 V CB 2.146 34.113 31.823 0.240 0.000 1.009 31 V HN 0.846 nan 8.190 nan 0.000 0.426 32 M N 4.168 123.918 119.600 0.249 0.000 2.205 32 M HA 0.510 4.990 4.480 -0.001 0.000 0.344 32 M C -1.077 175.336 176.300 0.189 0.000 1.085 32 M CA -0.514 54.897 55.300 0.184 0.000 1.001 32 M CB 1.415 34.037 32.600 0.037 0.000 1.626 32 M HN 0.494 nan 8.290 nan 0.000 0.442 33 L N 4.678 125.969 121.223 0.113 0.000 2.264 33 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 33 L C -1.561 175.309 176.870 -0.000 0.000 1.044 33 L CA -0.260 54.630 54.840 0.084 0.000 0.807 33 L CB 0.596 42.677 42.059 0.037 0.000 1.192 33 L HN 0.605 nan 8.230 nan 0.000 0.425 34 F N 4.143 124.085 119.950 -0.014 0.000 2.508 34 F HA 0.514 5.040 4.527 -0.001 0.000 0.325 34 F C 0.557 176.344 175.800 -0.022 0.000 1.090 34 F CA -0.410 57.574 58.000 -0.026 0.000 0.945 34 F CB 1.719 40.696 39.000 -0.039 0.000 1.156 34 F HN 0.458 nan 8.300 nan 0.000 0.463 35 R N 0.629 121.196 120.500 0.110 0.000 2.523 35 R HA 0.461 4.800 4.340 -0.001 0.000 0.229 35 R C -0.342 176.037 176.300 0.133 0.000 1.265 35 R CA -0.366 55.779 56.100 0.076 0.000 1.081 35 R CB 0.744 31.049 30.300 0.008 0.000 1.540 35 R HN 0.703 nan 8.270 nan 0.000 0.560 36 S N 2.234 117.950 115.700 0.027 0.000 2.509 36 S HA 0.143 4.613 4.470 -0.001 0.000 0.287 36 S C -1.705 172.901 174.600 0.010 0.000 1.248 36 S CA -1.196 57.014 58.200 0.016 0.000 1.089 36 S CB 0.070 63.273 63.200 0.005 0.000 0.900 36 S HN 0.488 nan 8.310 nan 0.000 0.496 37 P HA 0.184 nan 4.420 nan 0.000 0.274 37 P C -0.755 176.572 177.300 0.045 0.000 1.237 37 P CA -0.617 62.495 63.100 0.020 0.000 0.793 37 P CB 0.504 32.211 31.700 0.012 0.000 0.977 38 Q N 1.317 121.156 119.800 0.065 0.000 2.263 38 Q HA 0.131 4.470 4.340 -0.001 0.000 0.270 38 Q C 0.275 176.379 176.000 0.173 0.000 1.104 38 Q CA 0.543 56.430 55.803 0.141 0.000 0.909 38 Q CB 0.174 28.975 28.738 0.106 0.000 1.214 38 Q HN 0.499 nan 8.270 nan 0.000 0.400 39 E N 1.753 122.053 120.200 0.168 0.000 2.390 39 E HA 0.325 4.675 4.350 -0.001 0.000 0.280 39 E C -1.604 174.646 176.600 -0.584 0.000 0.992 39 E CA -1.029 55.334 56.400 -0.061 0.000 0.790 39 E CB 0.799 30.458 29.700 -0.068 0.000 1.248 39 E HN 0.294 nan 8.360 nan 0.000 0.447 40 L N 3.472 124.195 121.223 -0.833 0.000 2.361 40 L HA 0.238 4.578 4.340 -0.001 0.000 0.278 40 L C -0.386 176.194 176.870 -0.484 0.000 1.113 40 L CA 0.232 54.422 54.840 -1.084 0.000 0.849 40 L CB 0.376 42.027 42.059 -0.679 0.000 1.155 40 L HN 0.869 nan 8.230 nan 0.000 0.452 41 L N 3.752 124.739 121.223 -0.392 0.000 2.347 41 L HA 0.262 4.601 4.340 -0.001 0.000 0.196 41 L C 0.443 177.253 176.870 -0.100 0.000 1.072 41 L CA 0.178 54.908 54.840 -0.182 0.000 0.817 41 L CB 0.100 42.079 42.059 -0.133 0.000 1.029 41 L HN 0.597 nan 8.230 nan 0.000 0.478 42 c N -1.730 116.824 118.600 -0.077 0.000 3.314 42 c HA 0.664 5.234 4.570 -0.001 0.000 0.344 42 c C 0.325 174.455 174.090 0.067 0.000 1.461 42 c CA -0.908 55.419 56.329 -0.003 0.000 1.249 42 c CB 1.121 43.612 42.510 -0.031 0.000 1.632 42 c HN 0.434 nan 8.230 nan 0.000 0.452 43 G N -0.167 108.704 108.800 0.118 0.000 2.552 43 G HA2 0.898 4.858 3.960 -0.001 0.000 0.318 43 G HA3 0.898 4.858 3.960 -0.001 0.000 0.318 43 G C -0.754 174.244 174.900 0.164 0.000 1.240 43 G CA 0.365 45.583 45.100 0.196 0.000 1.002 43 G HN 1.628 nan 8.290 nan 0.000 0.493 44 A N -1.066 121.876 122.820 0.205 0.000 2.511 44 A HA 0.842 5.161 4.320 -0.001 0.000 0.293 44 A C -0.524 177.200 177.584 0.234 0.000 1.098 44 A CA 0.170 52.324 52.037 0.195 0.000 0.643 44 A CB 0.950 20.056 19.000 0.177 0.000 1.302 44 A HN 2.124 nan 8.150 nan 0.000 0.446 45 S N -0.676 115.165 115.700 0.235 0.000 2.546 45 S HA 0.675 5.144 4.470 -0.001 0.000 0.274 45 S C -1.303 173.451 174.600 0.256 0.000 1.121 45 S CA -0.568 57.794 58.200 0.270 0.000 0.887 45 S CB 1.413 64.761 63.200 0.246 0.000 1.094 45 S HN 1.733 nan 8.310 nan 0.000 0.474 46 L N 3.216 124.612 121.223 0.290 0.000 2.281 46 L HA 0.548 4.887 4.340 -0.001 0.000 0.285 46 L C 0.617 177.614 176.870 0.213 0.000 1.074 46 L CA -0.346 54.652 54.840 0.264 0.000 0.817 46 L CB 0.550 42.777 42.059 0.281 0.000 1.168 46 L HN 0.876 nan 8.230 nan 0.000 0.434 47 I N 0.844 121.538 120.570 0.206 0.000 4.181 47 I HA 0.394 4.563 4.170 -0.001 0.000 0.331 47 I C 0.366 176.580 176.117 0.163 0.000 1.312 47 I CA 0.257 61.643 61.300 0.142 0.000 1.146 47 I CB 0.165 38.241 38.000 0.127 0.000 1.074 47 I HN 0.597 nan 8.210 nan 0.000 0.402 48 S N 0.632 116.484 115.700 0.254 0.000 2.703 48 S HA 0.204 4.673 4.470 -0.001 0.000 0.273 48 S C -0.223 174.607 174.600 0.384 0.000 1.178 48 S CA 0.035 58.420 58.200 0.309 0.000 0.838 48 S CB 0.958 64.353 63.200 0.325 0.000 1.178 48 S HN 0.254 nan 8.310 nan 0.000 0.494 49 D N -0.042 120.562 120.400 0.340 0.000 2.363 49 D HA 0.011 4.651 4.640 -0.001 0.000 0.226 49 D C 1.174 177.498 176.300 0.041 0.000 1.020 49 D CA 0.726 54.790 54.000 0.108 0.000 0.892 49 D CB -0.294 40.354 40.800 -0.253 0.000 0.900 49 D HN 0.721 nan 8.370 nan 0.000 0.531 50 R N -2.350 118.189 120.500 0.065 0.000 2.526 50 R HA 0.236 4.575 4.340 -0.001 0.000 0.346 50 R C -0.794 175.365 176.300 -0.235 0.000 0.926 50 R CA -0.665 55.367 56.100 -0.115 0.000 1.147 50 R CB -0.395 29.770 30.300 -0.224 0.000 1.629 50 R HN 0.011 nan 8.270 nan 0.000 0.516 51 W N 1.287 122.645 121.300 0.098 0.000 2.587 51 W HA 0.599 5.258 4.660 -0.001 0.000 0.324 51 W C -0.723 175.866 176.519 0.116 0.000 1.040 51 W CA -0.808 56.595 57.345 0.097 0.000 1.222 51 W CB 2.298 31.799 29.460 0.070 0.000 1.381 51 W HN -0.295 nan 8.180 nan 0.000 0.483 52 V N 4.820 124.971 119.914 0.395 0.000 2.588 52 V HA 0.421 4.541 4.120 -0.001 0.000 0.304 52 V C -0.877 175.398 176.094 0.302 0.000 1.042 52 V CA -1.046 61.431 62.300 0.295 0.000 0.877 52 V CB 1.621 33.575 31.823 0.219 0.000 0.996 52 V HN 0.336 nan 8.190 nan 0.000 0.425 53 L N 4.134 125.510 121.223 0.255 0.000 2.322 53 L HA 0.898 5.238 4.340 -0.001 0.000 0.279 53 L C 0.033 177.027 176.870 0.205 0.000 1.036 53 L CA 0.974 55.957 54.840 0.238 0.000 0.807 53 L CB 1.878 44.065 42.059 0.214 0.000 1.226 53 L HN 0.885 nan 8.230 nan 0.000 0.433 54 T N 2.518 117.185 114.554 0.187 0.000 2.648 54 T HA 0.794 5.143 4.350 -0.001 0.000 0.304 54 T C -1.526 173.223 174.700 0.082 0.000 1.312 54 T CA -0.020 62.156 62.100 0.127 0.000 1.023 54 T CB 1.006 69.931 68.868 0.095 0.000 1.612 54 T HN 0.855 nan 8.240 nan 0.000 0.487 55 A N 0.521 123.339 122.820 -0.005 0.000 2.310 55 A HA 0.761 5.080 4.320 -0.001 0.000 0.299 55 A C 1.440 178.911 177.584 -0.189 0.000 1.147 55 A CA 0.258 52.250 52.037 -0.075 0.000 0.818 55 A CB 0.494 19.420 19.000 -0.123 0.000 1.096 55 A HN 1.201 nan 8.150 nan 0.000 0.495 56 A N 1.253 123.912 122.820 -0.267 0.000 1.902 56 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 56 A C 1.820 179.144 177.584 -0.433 0.000 1.181 56 A CA 1.865 53.596 52.037 -0.510 0.000 0.623 56 A CB -1.098 17.188 19.000 -1.190 0.000 0.818 56 A HN 1.126 nan 8.150 nan 0.000 0.443 57 H N -1.560 117.351 119.070 -0.265 0.000 2.543 57 H HA -0.078 4.477 4.556 -0.001 0.000 0.286 57 H C 1.749 177.069 175.328 -0.012 0.000 1.037 57 H CA 1.372 57.419 56.048 -0.002 0.000 1.250 57 H CB -0.748 29.095 29.762 0.135 0.000 1.373 57 H HN 0.427 nan 8.280 nan 0.000 0.580 58 c N 1.111 119.452 118.600 -0.431 0.000 2.464 58 c HA 0.216 4.785 4.570 -0.001 0.000 0.278 58 c C 1.549 175.566 174.090 -0.123 0.000 1.375 58 c CA -0.211 55.952 56.329 -0.276 0.000 1.761 58 c CB -0.587 41.769 42.510 -0.257 0.000 1.944 58 c HN 0.344 nan 8.230 nan 0.000 0.509 59 L N -0.152 121.005 121.223 -0.110 0.000 2.358 59 L HA 0.401 4.740 4.340 -0.001 0.000 0.268 59 L C 0.487 177.328 176.870 -0.048 0.000 1.032 59 L CA 0.015 54.817 54.840 -0.063 0.000 0.805 59 L CB 0.872 42.904 42.059 -0.046 0.000 1.253 59 L HN -0.038 nan 8.230 nan 0.000 0.452 60 T N -1.195 113.341 114.554 -0.029 0.000 2.927 60 T HA 0.142 4.492 4.350 -0.001 0.000 0.281 60 T C 0.870 175.547 174.700 -0.038 0.000 0.998 60 T CA -0.385 61.693 62.100 -0.036 0.000 1.019 60 T CB 1.185 70.035 68.868 -0.030 0.000 1.061 60 T HN 0.641 nan 8.240 nan 0.000 0.518 61 E N 1.757 121.925 120.200 -0.053 0.000 2.147 61 E HA -0.174 4.176 4.350 -0.001 0.000 0.199 61 E C 1.636 178.217 176.600 -0.031 0.000 1.005 61 E CA 2.053 58.422 56.400 -0.051 0.000 0.810 61 E CB -0.273 29.384 29.700 -0.071 0.000 0.736 61 E HN 0.683 nan 8.360 nan 0.000 0.460 62 N N 0.354 119.037 118.700 -0.028 0.000 2.494 62 N HA -0.048 4.692 4.740 -0.001 0.000 0.182 62 N C 0.451 175.955 175.510 -0.011 0.000 1.076 62 N CA 0.797 53.836 53.050 -0.019 0.000 0.908 62 N CB 0.274 38.749 38.487 -0.019 0.000 0.967 62 N HN 0.110 nan 8.380 nan 0.000 0.449 63 D N 0.044 120.438 120.400 -0.010 0.000 2.349 63 D HA 0.111 4.750 4.640 -0.001 0.000 0.215 63 D C 0.239 176.545 176.300 0.011 0.000 1.016 63 D CA 0.407 54.406 54.000 -0.003 0.000 0.870 63 D CB 0.592 41.386 40.800 -0.009 0.000 0.917 63 D HN 0.259 nan 8.370 nan 0.000 0.524 64 L N 0.135 121.365 121.223 0.012 0.000 2.301 64 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 64 L C -0.394 176.501 176.870 0.042 0.000 1.016 64 L CA -0.843 54.017 54.840 0.034 0.000 0.821 64 L CB 2.249 44.325 42.059 0.027 0.000 1.346 64 L HN -0.303 nan 8.230 nan 0.000 0.429 65 L N 1.189 122.460 121.223 0.078 0.000 2.465 65 L HA 0.706 5.045 4.340 -0.001 0.000 0.257 65 L C -1.082 175.857 176.870 0.114 0.000 0.988 65 L CA -0.993 53.889 54.840 0.070 0.000 0.827 65 L CB 2.647 44.732 42.059 0.044 0.000 1.397 65 L HN 0.387 nan 8.230 nan 0.000 0.410 66 V N -0.643 119.322 119.914 0.086 0.000 2.680 66 V HA 0.684 4.803 4.120 -0.001 0.000 0.309 66 V C -0.752 175.390 176.094 0.079 0.000 1.052 66 V CA -0.771 61.597 62.300 0.114 0.000 0.908 66 V CB 1.943 33.831 31.823 0.108 0.000 1.001 66 V HN 0.756 nan 8.190 nan 0.000 0.431 67 R N 4.077 124.631 120.500 0.091 0.000 2.437 67 R HA 0.779 5.118 4.340 -0.001 0.000 0.310 67 R C -1.062 175.281 176.300 0.072 0.000 0.955 67 R CA -0.518 55.599 56.100 0.029 0.000 0.851 67 R CB 2.074 32.337 30.300 -0.063 0.000 1.161 67 R HN 0.781 nan 8.270 nan 0.000 0.446 68 I N 0.496 121.112 120.570 0.077 0.000 2.603 68 I HA 0.408 4.578 4.170 -0.001 0.000 0.300 68 I C 1.003 177.186 176.117 0.111 0.000 1.017 68 I CA -0.612 60.763 61.300 0.125 0.000 1.098 68 I CB 2.103 40.188 38.000 0.141 0.000 1.279 68 I HN 0.886 nan 8.210 nan 0.000 0.437 69 G N 3.096 111.986 108.800 0.150 0.000 2.143 69 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 69 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 69 G C 0.104 175.065 174.900 0.102 0.000 0.991 69 G CA -0.167 45.017 45.100 0.140 0.000 0.689 69 G HN 0.605 nan 8.290 nan 0.000 0.522 70 K N -1.420 119.075 120.400 0.158 0.000 2.090 70 K HA 0.604 4.923 4.320 -0.001 0.000 0.250 70 K C 0.788 177.629 176.600 0.400 0.000 1.004 70 K CA -0.279 56.105 56.287 0.163 0.000 0.919 70 K CB 1.107 33.608 32.500 0.003 0.000 1.045 70 K HN 0.312 nan 8.250 nan 0.000 0.471 71 H N -0.625 118.581 119.070 0.227 0.000 1.955 71 H HA 0.126 4.681 4.556 -0.001 0.000 0.196 71 H C 0.088 175.641 175.328 0.375 0.000 0.891 71 H CA 0.241 56.444 56.048 0.260 0.000 1.001 71 H CB 0.223 30.017 29.762 0.053 0.000 1.195 71 H HN 0.454 nan 8.280 nan 0.000 0.384 72 S N 0.661 116.448 115.700 0.145 0.000 2.562 72 S HA 0.071 4.540 4.470 -0.001 0.000 0.281 72 S C 1.450 176.061 174.600 0.019 0.000 1.333 72 S CA -0.154 58.081 58.200 0.058 0.000 1.052 72 S CB 0.792 64.014 63.200 0.037 0.000 0.884 72 S HN 0.552 nan 8.310 nan 0.000 0.506 73 R N 1.771 122.282 120.500 0.019 0.000 2.090 73 R HA -0.048 4.291 4.340 -0.001 0.000 0.228 73 R C 1.844 178.053 176.300 -0.152 0.000 1.110 73 R CA 2.003 57.976 56.100 -0.211 0.000 0.973 73 R CB -0.425 29.887 30.300 0.021 0.000 0.869 73 R HN 0.865 nan 8.270 nan 0.000 0.440 74 T N -2.844 111.682 114.554 -0.048 0.000 3.019 74 T HA 0.145 4.494 4.350 -0.001 0.000 0.247 74 T C 0.913 175.610 174.700 -0.006 0.000 0.992 74 T CA -0.473 61.618 62.100 -0.016 0.000 1.036 74 T CB -0.150 68.724 68.868 0.010 0.000 1.063 74 T HN 0.064 nan 8.240 nan 0.000 0.476 75 R N 0.911 121.411 120.500 0.001 0.000 2.522 75 R HA 0.135 4.474 4.340 -0.001 0.000 0.284 75 R C 0.002 176.315 176.300 0.023 0.000 1.032 75 R CA -0.340 55.772 56.100 0.020 0.000 1.049 75 R CB 0.017 30.326 30.300 0.014 0.000 0.956 75 R HN 0.438 nan 8.270 nan 0.000 0.422 76 Y N 4.517 124.777 120.300 -0.065 0.000 2.433 76 Y HA 0.141 4.691 4.550 -0.001 0.000 0.411 76 Y C 0.001 175.865 175.900 -0.061 0.000 1.383 76 Y CA 0.020 58.073 58.100 -0.079 0.000 1.896 76 Y CB 0.506 38.919 38.460 -0.078 0.000 1.750 76 Y HN 0.643 nan 8.280 nan 0.000 0.627 77 R N 1.118 121.340 120.500 -0.464 0.000 2.522 77 R HA 0.353 4.692 4.340 -0.001 0.000 0.283 77 R C -1.100 175.098 176.300 -0.171 0.000 1.074 77 R CA -0.236 55.703 56.100 -0.269 0.000 0.925 77 R CB 0.319 30.611 30.300 -0.014 0.000 1.205 77 R HN 0.856 nan 8.270 nan 0.000 0.436 78 N N 1.426 120.056 118.700 -0.117 0.000 2.753 78 N HA -0.222 4.518 4.740 -0.001 0.000 0.251 78 N C -0.012 175.466 175.510 -0.053 0.000 1.097 78 N CA 1.491 54.512 53.050 -0.048 0.000 0.786 78 N CB -0.822 37.660 38.487 -0.009 0.000 1.137 78 N HN 0.722 nan 8.380 nan 0.000 0.566 79 I N -0.562 119.928 120.570 -0.134 0.000 3.650 79 I HA 0.011 4.180 4.170 -0.001 0.000 0.261 79 I C 0.970 177.032 176.117 -0.092 0.000 1.154 79 I CA -0.161 61.066 61.300 -0.121 0.000 1.418 79 I CB 0.177 37.994 38.000 -0.304 0.000 1.539 79 I HN 0.191 nan 8.210 nan 0.000 0.449 80 E N 2.863 122.952 120.200 -0.184 0.000 2.373 80 E HA 0.324 4.674 4.350 -0.001 0.000 0.263 80 E C -0.918 175.644 176.600 -0.063 0.000 1.073 80 E CA -0.356 55.971 56.400 -0.122 0.000 0.894 80 E CB 1.143 30.724 29.700 -0.199 0.000 1.008 80 E HN -0.073 nan 8.360 nan 0.000 0.420 81 K N 2.057 122.457 120.400 -0.000 0.000 2.422 81 K HA 0.502 4.821 4.320 -0.001 0.000 0.251 81 K C -0.985 175.631 176.600 0.027 0.000 0.933 81 K CA -0.505 55.798 56.287 0.026 0.000 0.798 81 K CB 1.908 34.437 32.500 0.047 0.000 1.238 81 K HN 0.514 nan 8.250 nan 0.000 0.428 82 I N 1.403 121.988 120.570 0.025 0.000 2.404 82 I HA 0.428 4.597 4.170 -0.001 0.000 0.293 82 I C -0.495 175.628 176.117 0.010 0.000 0.992 82 I CA -0.612 60.693 61.300 0.009 0.000 1.149 82 I CB 2.055 40.050 38.000 -0.009 0.000 1.315 82 I HN 0.388 nan 8.210 nan 0.000 0.446 83 S N 6.411 122.119 115.700 0.014 0.000 2.526 83 S HA 0.642 5.112 4.470 -0.001 0.000 0.293 83 S C -0.388 174.214 174.600 0.003 0.000 1.092 83 S CA -0.821 57.383 58.200 0.007 0.000 0.980 83 S CB 2.051 65.260 63.200 0.015 0.000 1.048 83 S HN 0.444 nan 8.310 nan 0.000 0.483 84 M N 2.248 121.842 119.600 -0.010 0.000 2.368 84 M HA 0.507 4.986 4.480 -0.001 0.000 0.311 84 M C -0.906 175.380 176.300 -0.022 0.000 1.168 84 M CA -0.527 54.765 55.300 -0.013 0.000 1.044 84 M CB 0.506 33.093 32.600 -0.020 0.000 1.506 84 M HN 0.371 nan 8.290 nan 0.000 0.475 85 L N 0.671 121.879 121.223 -0.025 0.000 2.309 85 L HA 0.316 4.655 4.340 -0.001 0.000 0.282 85 L C 0.962 177.796 176.870 -0.060 0.000 1.036 85 L CA -0.251 54.564 54.840 -0.042 0.000 0.806 85 L CB 1.496 43.537 42.059 -0.030 0.000 1.220 85 L HN 0.823 nan 8.230 nan 0.000 0.429 86 E N 1.911 122.061 120.200 -0.083 0.000 2.075 86 E HA -0.011 4.339 4.350 -0.001 0.000 0.190 86 E C 0.039 176.580 176.600 -0.099 0.000 0.969 86 E CA 0.721 57.073 56.400 -0.080 0.000 0.815 86 E CB 0.642 30.290 29.700 -0.087 0.000 0.776 86 E HN 0.438 nan 8.360 nan 0.000 0.457 87 K N -0.113 120.204 120.400 -0.138 0.000 2.546 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.264 87 K C -1.852 174.542 176.600 -0.344 0.000 0.937 87 K CA -0.415 55.703 56.287 -0.282 0.000 0.833 87 K CB 1.463 33.746 32.500 -0.361 0.000 1.378 87 K HN 0.025 nan 8.250 nan 0.000 0.432 88 I N 3.745 124.046 120.570 -0.449 0.000 2.441 88 I HA 0.416 4.586 4.170 -0.001 0.000 0.295 88 I C -1.041 174.788 176.117 -0.481 0.000 0.994 88 I CA -0.909 60.228 61.300 -0.271 0.000 1.144 88 I CB 1.229 39.159 38.000 -0.118 0.000 1.314 88 I HN 0.542 nan 8.210 nan 0.000 0.445 89 Y N 6.189 126.572 120.300 0.138 0.000 2.326 89 Y HA 0.541 5.090 4.550 -0.001 0.000 0.329 89 Y C -0.227 175.883 175.900 0.350 0.000 0.973 89 Y CA -0.558 57.658 58.100 0.193 0.000 1.162 89 Y CB 1.371 39.931 38.460 0.167 0.000 1.147 89 Y HN 0.284 nan 8.280 nan 0.000 0.456 90 I N 3.182 123.981 120.570 0.382 0.000 2.460 90 I HA 0.197 4.366 4.170 -0.001 0.000 0.298 90 I C 0.255 176.475 176.117 0.172 0.000 0.989 90 I CA -1.019 60.422 61.300 0.235 0.000 1.173 90 I CB 1.056 39.139 38.000 0.139 0.000 1.338 90 I HN 0.611 nan 8.210 nan 0.000 0.456 91 H N 8.261 127.116 119.070 -0.358 0.000 3.094 91 H HA 0.017 4.573 4.556 -0.001 0.000 0.320 91 H C -1.614 173.610 175.328 -0.174 0.000 1.000 91 H CA -0.874 54.723 56.048 -0.751 0.000 1.413 91 H CB 1.306 30.518 29.762 -0.916 0.000 1.405 91 H HN 0.375 nan 8.280 nan 0.000 0.586 92 P HA -0.127 nan 4.420 nan 0.000 0.219 92 P C 0.826 178.222 177.300 0.160 0.000 1.146 92 P CA 1.256 64.392 63.100 0.059 0.000 0.808 92 P CB 0.243 31.955 31.700 0.019 0.000 0.779 93 R N -2.001 118.710 120.500 0.352 0.000 2.317 93 R HA 0.062 4.401 4.340 -0.001 0.000 0.208 93 R C 0.645 177.005 176.300 0.100 0.000 0.914 93 R CA -0.376 55.839 56.100 0.192 0.000 1.060 93 R CB -0.423 29.974 30.300 0.162 0.000 1.015 93 R HN 0.219 nan 8.270 nan 0.000 0.498 94 Y N 2.035 122.362 120.300 0.044 0.000 2.496 94 Y HA 0.059 4.609 4.550 -0.001 0.000 0.334 94 Y C -0.473 175.441 175.900 0.022 0.000 1.080 94 Y CA -0.700 57.397 58.100 -0.006 0.000 1.355 94 Y CB 0.249 38.723 38.460 0.023 0.000 1.193 94 Y HN -0.146 nan 8.280 nan 0.000 0.523 95 N N 7.985 126.321 118.700 -0.606 0.000 2.617 95 N HA 0.090 4.829 4.740 -0.001 0.000 0.263 95 N C -0.584 174.494 175.510 -0.720 0.000 1.074 95 N CA -0.935 51.761 53.050 -0.589 0.000 0.841 95 N CB 0.171 38.431 38.487 -0.377 0.000 1.221 95 N HN 0.744 nan 8.380 nan 0.000 0.529 96 W N 4.947 125.777 121.300 -0.784 0.000 1.867 96 W HA 0.000 4.660 4.660 -0.001 0.000 0.424 96 W C 0.857 177.221 176.519 -0.258 0.000 0.739 96 W CA 0.212 57.270 57.345 -0.479 0.000 2.500 96 W CB -1.272 28.064 29.460 -0.207 0.000 0.709 96 W HN 0.737 nan 8.180 nan 0.000 0.441 97 E N 1.779 121.774 120.200 -0.341 0.000 2.639 97 E HA -0.424 3.925 4.350 -0.001 0.000 0.252 97 E C 0.218 176.688 176.600 -0.216 0.000 1.088 97 E CA 2.378 58.632 56.400 -0.245 0.000 1.348 97 E CB -1.051 28.511 29.700 -0.229 0.000 1.203 97 E HN 0.603 nan 8.360 nan 0.000 0.460 98 N N -1.449 117.111 118.700 -0.232 0.000 3.378 98 N HA 0.244 4.984 4.740 -0.001 0.000 0.294 98 N C -0.619 174.774 175.510 -0.195 0.000 1.544 98 N CA -0.645 52.267 53.050 -0.231 0.000 0.872 98 N CB 0.294 38.646 38.487 -0.226 0.000 1.670 98 N HN 0.031 nan 8.380 nan 0.000 0.551 99 L N -0.665 120.442 121.223 -0.193 0.000 2.848 99 L HA 0.325 4.664 4.340 -0.001 0.000 0.240 99 L C -0.046 176.873 176.870 0.083 0.000 1.232 99 L CA -0.271 54.564 54.840 -0.009 0.000 1.031 99 L CB -0.888 41.108 42.059 -0.105 0.000 1.338 99 L HN 0.598 nan 8.230 nan 0.000 0.509 100 D N 0.959 121.362 120.400 0.005 0.000 2.399 100 D HA 0.045 4.684 4.640 -0.001 0.000 0.241 100 D C 0.537 176.865 176.300 0.048 0.000 1.133 100 D CA 0.125 54.139 54.000 0.022 0.000 0.890 100 D CB 0.582 41.358 40.800 -0.039 0.000 1.201 100 D HN 0.039 nan 8.370 nan 0.000 0.432 101 R N 1.003 121.489 120.500 -0.023 0.000 3.336 101 R HA -0.199 4.141 4.340 -0.001 0.000 0.260 101 R C -0.861 175.420 176.300 -0.032 0.000 1.032 101 R CA 0.665 56.659 56.100 -0.176 0.000 0.693 101 R CB -1.602 28.404 30.300 -0.490 0.000 1.134 101 R HN 0.383 nan 8.270 nan 0.000 0.433 102 D N 1.022 121.465 120.400 0.073 0.000 2.508 102 D HA 0.331 4.970 4.640 -0.001 0.000 0.224 102 D C -0.240 176.050 176.300 -0.017 0.000 1.171 102 D CA 0.116 54.153 54.000 0.061 0.000 1.006 102 D CB 0.151 41.082 40.800 0.218 0.000 1.073 102 D HN 0.396 nan 8.370 nan 0.000 0.513 103 I N 0.966 121.461 120.570 -0.125 0.000 2.841 103 I HA 0.668 4.837 4.170 -0.001 0.000 0.298 103 I C -1.838 174.255 176.117 -0.039 0.000 1.304 103 I CA -0.555 60.728 61.300 -0.029 0.000 1.019 103 I CB 1.753 39.781 38.000 0.047 0.000 1.282 103 I HN 0.266 nan 8.210 nan 0.000 0.432 104 A N 6.735 129.659 122.820 0.173 0.000 2.606 104 A HA 0.841 5.160 4.320 -0.001 0.000 0.293 104 A C -2.196 175.651 177.584 0.437 0.000 1.082 104 A CA -0.533 51.700 52.037 0.327 0.000 0.685 104 A CB 1.750 20.831 19.000 0.135 0.000 1.284 104 A HN 0.620 nan 8.150 nan 0.000 0.408 105 L N 0.829 122.366 121.223 0.524 0.000 2.354 105 L HA 0.722 5.061 4.340 -0.001 0.000 0.269 105 L C -0.592 176.579 176.870 0.501 0.000 1.005 105 L CA -0.353 54.770 54.840 0.471 0.000 0.819 105 L CB 2.165 44.438 42.059 0.356 0.000 1.311 105 L HN 0.767 nan 8.230 nan 0.000 0.423 106 M N 3.118 122.988 119.600 0.450 0.000 2.263 106 M HA 0.395 4.875 4.480 -0.001 0.000 0.295 106 M C -0.869 175.530 176.300 0.166 0.000 1.028 106 M CA -0.503 54.961 55.300 0.273 0.000 0.921 106 M CB 2.416 35.110 32.600 0.158 0.000 1.601 106 M HN 0.352 nan 8.290 nan 0.000 0.440 107 K N 3.956 124.319 120.400 -0.062 0.000 2.211 107 K HA 0.590 4.909 4.320 -0.001 0.000 0.275 107 K C -1.143 175.294 176.600 -0.272 0.000 1.024 107 K CA -0.479 55.497 56.287 -0.518 0.000 0.887 107 K CB 0.985 33.070 32.500 -0.691 0.000 1.084 107 K HN 0.718 nan 8.250 nan 0.000 0.463 108 L N 4.903 125.965 121.223 -0.268 0.000 2.397 108 L HA 0.139 4.479 4.340 -0.001 0.000 0.271 108 L C 1.543 178.328 176.870 -0.141 0.000 1.148 108 L CA -0.261 54.494 54.840 -0.143 0.000 0.825 108 L CB 0.811 42.812 42.059 -0.097 0.000 1.117 108 L HN 0.750 nan 8.230 nan 0.000 0.456 109 K N 1.414 121.761 120.400 -0.090 0.000 2.063 109 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 109 K C 0.172 176.728 176.600 -0.074 0.000 1.048 109 K CA 1.550 57.793 56.287 -0.074 0.000 0.928 109 K CB 0.099 32.569 32.500 -0.049 0.000 0.713 109 K HN 0.481 nan 8.250 nan 0.000 0.442 110 K N 0.304 120.663 120.400 -0.069 0.000 2.464 110 K HA 0.306 4.626 4.320 -0.001 0.000 0.253 110 K C -2.798 173.758 176.600 -0.073 0.000 0.933 110 K CA -2.129 54.118 56.287 -0.066 0.000 0.801 110 K CB 2.173 34.644 32.500 -0.048 0.000 1.271 110 K HN -0.239 nan 8.250 nan 0.000 0.430 111 P HA -0.061 nan 4.420 nan 0.000 0.265 111 P C -0.657 176.582 177.300 -0.102 0.000 1.187 111 P CA -0.314 62.725 63.100 -0.102 0.000 0.766 111 P CB 0.543 32.172 31.700 -0.120 0.000 0.820 112 V N 2.751 122.606 119.914 -0.099 0.000 2.686 112 V HA 0.583 4.702 4.120 -0.001 0.000 0.295 112 V C -0.059 175.919 176.094 -0.193 0.000 1.057 112 V CA -0.574 61.685 62.300 -0.068 0.000 1.012 112 V CB 1.000 32.848 31.823 0.042 0.000 1.006 112 V HN 0.689 nan 8.190 nan 0.000 0.477 113 A N 5.818 128.571 122.820 -0.112 0.000 2.309 113 A HA 0.707 5.027 4.320 -0.001 0.000 0.298 113 A C -0.572 177.019 177.584 0.011 0.000 1.165 113 A CA -0.413 51.534 52.037 -0.150 0.000 0.821 113 A CB 0.150 19.119 19.000 -0.051 0.000 1.102 113 A HN 0.668 nan 8.150 nan 0.000 0.500 114 F N 1.438 121.416 119.950 0.047 0.000 2.406 114 F HA 0.561 5.088 4.527 -0.001 0.000 0.327 114 F C 1.290 177.129 175.800 0.065 0.000 1.153 114 F CA -0.015 58.025 58.000 0.067 0.000 1.218 114 F CB 1.154 40.198 39.000 0.073 0.000 1.215 114 F HN 0.779 nan 8.300 nan 0.000 0.570 115 S N -0.649 115.218 115.700 0.277 0.000 2.757 115 S HA 0.317 4.786 4.470 -0.001 0.000 0.285 115 S C -0.040 174.538 174.600 -0.037 0.000 1.196 115 S CA -0.765 57.500 58.200 0.108 0.000 0.856 115 S CB 1.140 64.412 63.200 0.120 0.000 1.212 115 S HN 0.358 nan 8.310 nan 0.000 0.516 116 D N -0.019 120.209 120.400 -0.288 0.000 2.310 116 D HA 0.058 4.697 4.640 -0.001 0.000 0.212 116 D C 0.569 176.505 176.300 -0.607 0.000 0.965 116 D CA 1.401 55.075 54.000 -0.542 0.000 0.879 116 D CB -0.261 40.025 40.800 -0.857 0.000 0.921 116 D HN 0.592 nan 8.370 nan 0.000 0.510 117 Y N -0.583 119.710 120.300 -0.011 0.000 2.467 117 Y HA 0.381 4.930 4.550 -0.001 0.000 0.250 117 Y C 0.595 176.494 175.900 -0.001 0.000 1.155 117 Y CA -0.265 57.814 58.100 -0.034 0.000 1.249 117 Y CB 0.739 39.184 38.460 -0.024 0.000 1.146 117 Y HN -0.206 nan 8.280 nan 0.000 0.524 118 I N 0.317 120.977 120.570 0.149 0.000 2.500 118 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 118 I C -1.291 174.918 176.117 0.154 0.000 1.063 118 I CA -0.539 60.871 61.300 0.184 0.000 1.062 118 I CB 1.718 39.878 38.000 0.266 0.000 1.223 118 I HN 0.036 nan 8.210 nan 0.000 0.435 119 H N 7.057 126.087 119.070 -0.066 0.000 3.085 119 H HA 0.434 4.989 4.556 -0.001 0.000 0.356 119 H C -2.941 172.377 175.328 -0.017 0.000 1.178 119 H CA -0.988 54.899 56.048 -0.268 0.000 1.214 119 H CB 3.202 32.869 29.762 -0.158 0.000 1.881 119 H HN 0.205 nan 8.280 nan 0.000 0.538 120 P HA 0.147 nan 4.420 nan 0.000 0.277 120 P C -0.688 176.663 177.300 0.084 0.000 1.240 120 P CA -0.359 62.721 63.100 -0.034 0.000 0.798 120 P CB 1.999 33.602 31.700 -0.161 0.000 0.979 121 V N 2.171 122.024 119.914 -0.102 0.000 2.973 121 V HA 0.302 4.421 4.120 -0.001 0.000 0.314 121 V C -0.085 175.801 176.094 -0.347 0.000 1.066 121 V CA -0.414 61.518 62.300 -0.614 0.000 1.021 121 V CB 1.403 32.511 31.823 -1.191 0.000 1.076 121 V HN 0.706 nan 8.190 nan 0.000 0.462 122 C N 4.270 123.314 119.300 -0.427 0.000 2.351 122 C HA 0.564 5.024 4.460 -0.001 0.000 0.359 122 C C 0.038 174.963 174.990 -0.108 0.000 1.193 122 C CA -0.872 57.952 59.018 -0.325 0.000 2.270 122 C CB 0.433 27.744 27.740 -0.714 0.000 2.369 122 C HN 0.716 nan 8.230 nan 0.000 0.553 123 L N 3.976 125.240 121.223 0.068 0.000 2.322 123 L HA 0.439 4.778 4.340 -0.001 0.000 0.279 123 L C -1.904 175.195 176.870 0.382 0.000 1.036 123 L CA -1.397 53.565 54.840 0.202 0.000 0.807 123 L CB 1.370 43.514 42.059 0.141 0.000 1.226 123 L HN 0.466 nan 8.230 nan 0.000 0.433 124 P HA 0.069 nan 4.420 nan 0.000 0.271 124 P C -1.392 176.028 177.300 0.201 0.000 1.218 124 P CA -0.327 62.889 63.100 0.192 0.000 0.780 124 P CB 0.904 32.630 31.700 0.045 0.000 0.901 125 D N 2.337 122.743 120.400 0.010 0.000 2.388 125 D HA 0.110 4.749 4.640 -0.001 0.000 0.254 125 D C 1.257 177.412 176.300 -0.242 0.000 1.111 125 D CA -0.725 53.305 54.000 0.050 0.000 0.993 125 D CB 1.478 42.280 40.800 0.004 0.000 1.118 125 D HN 0.400 nan 8.370 nan 0.000 0.502 126 R N 0.071 120.452 120.500 -0.197 0.000 2.120 126 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 126 R C 1.366 177.401 176.300 -0.442 0.000 1.123 126 R CA 1.298 57.055 56.100 -0.572 0.000 0.975 126 R CB -0.399 29.858 30.300 -0.072 0.000 0.866 126 R HN 0.498 nan 8.270 nan 0.000 0.446 127 E N 0.806 120.848 120.200 -0.262 0.000 2.107 127 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 127 E C 0.087 176.524 176.600 -0.271 0.000 0.982 127 E CA 0.993 57.262 56.400 -0.219 0.000 0.809 127 E CB 0.011 29.627 29.700 -0.141 0.000 0.756 127 E HN 0.242 nan 8.360 nan 0.000 0.459 128 T N 1.749 116.102 114.554 -0.334 0.000 2.793 128 T HA 0.092 4.441 4.350 -0.001 0.000 0.289 128 T C 0.898 175.369 174.700 -0.382 0.000 0.956 128 T CA 0.482 62.341 62.100 -0.401 0.000 1.177 128 T CB 0.316 68.787 68.868 -0.661 0.000 0.897 128 T HN 0.233 nan 8.240 nan 0.000 0.533 129 L N 1.252 122.390 121.223 -0.141 0.000 2.614 129 L HA -0.126 4.213 4.340 -0.001 0.000 0.457 129 L C 0.247 176.990 176.870 -0.211 0.000 0.720 129 L CA 0.109 54.915 54.840 -0.056 0.000 2.903 129 L CB -0.995 41.041 42.059 -0.039 0.000 0.873 129 L HN 0.434 nan 8.230 nan 0.000 0.686 130 L N 3.177 124.215 121.223 -0.308 0.000 2.376 130 L HA 0.277 4.616 4.340 -0.001 0.000 0.250 130 L C 0.462 177.085 176.870 -0.412 0.000 1.335 130 L CA 1.341 55.950 54.840 -0.385 0.000 1.214 130 L CB -0.462 41.378 42.059 -0.365 0.000 1.395 130 L HN 0.195 nan 8.230 nan 0.000 0.424 131 Q N 0.798 120.273 119.800 -0.542 0.000 2.372 131 Q HA 0.666 5.005 4.340 -0.001 0.000 0.273 131 Q C -0.216 175.542 176.000 -0.404 0.000 1.078 131 Q CA -0.931 54.513 55.803 -0.599 0.000 0.806 131 Q CB 2.385 30.481 28.738 -1.070 0.000 1.332 131 Q HN 0.462 nan 8.270 nan 0.000 0.435 132 A N 0.724 123.398 122.820 -0.243 0.000 2.565 132 A HA 0.400 4.719 4.320 -0.001 0.000 0.237 132 A C 1.232 178.805 177.584 -0.019 0.000 1.053 132 A CA 1.324 53.288 52.037 -0.122 0.000 0.755 132 A CB -0.569 18.372 19.000 -0.099 0.000 0.980 132 A HN 1.091 nan 8.150 nan 0.000 0.506 133 G N 0.541 109.365 108.800 0.040 0.000 2.299 133 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.237 133 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.237 133 G C 0.133 175.162 174.900 0.214 0.000 1.027 133 G CA 0.388 45.560 45.100 0.120 0.000 0.619 133 G HN 0.818 nan 8.290 nan 0.000 0.513 134 Y N 2.298 122.571 120.300 -0.045 0.000 2.425 134 Y HA 0.507 5.056 4.550 -0.001 0.000 0.331 134 Y C 1.227 177.118 175.900 -0.015 0.000 1.157 134 Y CA -0.410 57.667 58.100 -0.039 0.000 1.372 134 Y CB 0.627 39.050 38.460 -0.061 0.000 1.253 134 Y HN 0.124 nan 8.280 nan 0.000 0.536 135 K N 2.048 122.500 120.400 0.086 0.000 2.130 135 K HA 0.617 4.936 4.320 -0.001 0.000 0.268 135 K C 0.333 176.941 176.600 0.014 0.000 0.983 135 K CA -0.514 55.799 56.287 0.044 0.000 0.893 135 K CB 1.389 33.890 32.500 0.001 0.000 1.066 135 K HN 0.866 nan 8.250 nan 0.000 0.450 136 G N 1.205 109.950 108.800 -0.092 0.000 2.735 136 G HA2 0.532 4.492 3.960 -0.001 0.000 0.301 136 G HA3 0.532 4.492 3.960 -0.001 0.000 0.301 136 G C -1.315 173.223 174.900 -0.603 0.000 1.279 136 G CA -0.625 44.154 45.100 -0.536 0.000 1.019 136 G HN 0.523 nan 8.290 nan 0.000 0.497 137 R N -0.621 119.481 120.500 -0.663 0.000 2.561 137 R HA 0.612 4.952 4.340 -0.001 0.000 0.297 137 R C -1.686 174.406 176.300 -0.347 0.000 0.969 137 R CA -0.436 55.463 56.100 -0.336 0.000 0.879 137 R CB 2.146 32.397 30.300 -0.083 0.000 1.178 137 R HN 0.334 nan 8.270 nan 0.000 0.445 138 V N 3.180 122.991 119.914 -0.173 0.000 2.555 138 V HA 0.537 4.657 4.120 -0.001 0.000 0.302 138 V C -0.235 175.850 176.094 -0.015 0.000 1.038 138 V CA -0.630 61.661 62.300 -0.014 0.000 0.887 138 V CB 1.905 33.809 31.823 0.135 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.458 115.007 114.554 -0.007 0.000 2.906 139 T HA 0.971 5.321 4.350 -0.001 0.000 0.295 139 T C -0.193 174.438 174.700 -0.115 0.000 1.061 139 T CA -0.353 61.686 62.100 -0.102 0.000 1.000 139 T CB 2.173 70.948 68.868 -0.155 0.000 1.103 139 T HN 1.506 nan 8.240 nan 0.000 0.486 140 G N -0.328 108.317 108.800 -0.260 0.000 2.325 140 G HA2 0.367 4.327 3.960 -0.001 0.000 0.297 140 G HA3 0.367 4.327 3.960 -0.001 0.000 0.297 140 G C -1.150 173.579 174.900 -0.284 0.000 1.448 140 G CA -0.857 44.109 45.100 -0.224 0.000 0.838 140 G HN 0.673 nan 8.290 nan 0.000 0.579 141 W N 1.170 122.477 121.300 0.013 0.000 3.239 141 W HA 0.357 5.016 4.660 -0.001 0.000 0.368 141 W C 1.216 177.733 176.519 -0.003 0.000 1.154 141 W CA -0.043 57.300 57.345 -0.003 0.000 1.860 141 W CB 0.747 30.205 29.460 -0.003 0.000 1.094 141 W HN 0.834 nan 8.180 nan 0.000 0.643 142 G N 1.569 110.466 108.800 0.162 0.000 2.712 142 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.258 142 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.258 142 G C 0.353 175.302 174.900 0.082 0.000 1.241 142 G CA -0.428 44.738 45.100 0.109 0.000 0.923 142 G HN -0.066 nan 8.290 nan 0.000 0.548 143 N N -0.736 118.002 118.700 0.063 0.000 2.441 143 N HA 0.025 4.765 4.740 -0.001 0.000 0.251 143 N C 1.275 176.811 175.510 0.042 0.000 1.242 143 N CA -0.189 52.891 53.050 0.050 0.000 0.898 143 N CB 1.191 39.703 38.487 0.042 0.000 1.100 143 N HN 0.326 nan 8.380 nan 0.000 0.443 144 L N 0.025 121.270 121.223 0.036 0.000 2.558 144 L HA 0.089 4.428 4.340 -0.001 0.000 0.225 144 L C 0.717 177.604 176.870 0.027 0.000 1.128 144 L CA 0.573 55.430 54.840 0.029 0.000 0.868 144 L CB -0.271 41.803 42.059 0.025 0.000 1.006 144 L HN 0.605 nan 8.230 nan 0.000 0.454 145 K N -1.946 118.471 120.400 0.028 0.000 2.607 145 K HA 0.213 4.532 4.320 -0.001 0.000 0.287 145 K C -0.542 176.073 176.600 0.026 0.000 0.996 145 K CA -0.791 55.511 56.287 0.025 0.000 0.876 145 K CB 0.875 33.387 32.500 0.021 0.000 1.496 145 K HN -0.235 nan 8.250 nan 0.000 0.415 146 E N 0.819 121.034 120.200 0.024 0.000 2.533 146 E HA -0.120 4.229 4.350 -0.001 0.000 0.203 146 E C 1.227 177.840 176.600 0.022 0.000 1.101 146 E CA 0.801 57.216 56.400 0.025 0.000 0.894 146 E CB -0.268 29.446 29.700 0.023 0.000 0.843 146 E HN 0.511 nan 8.360 nan 0.000 0.552 147 V N 0.375 120.294 119.914 0.009 0.000 0.808 147 V HA -0.391 3.728 4.120 -0.001 0.000 0.084 147 V C 1.085 177.185 176.094 0.009 0.000 2.243 147 V CA 2.265 64.570 62.300 0.008 0.000 3.371 147 V CB -1.025 30.803 31.823 0.007 0.000 1.110 147 V HN 0.471 nan 8.190 nan 0.000 0.936 148 G N -1.198 107.608 108.800 0.010 0.000 2.543 148 G HA2 0.520 4.479 3.960 -0.001 0.000 0.290 148 G HA3 0.520 4.479 3.960 -0.001 0.000 0.290 148 G C -0.595 174.313 174.900 0.013 0.000 1.310 148 G CA 0.196 45.303 45.100 0.011 0.000 1.025 148 G HN 0.762 nan 8.290 nan 0.000 0.502 149 K N -1.217 119.192 120.400 0.015 0.000 2.601 149 K HA 0.538 4.857 4.320 -0.001 0.000 0.249 149 K C 0.394 177.006 176.600 0.020 0.000 0.966 149 K CA -0.059 56.239 56.287 0.018 0.000 0.827 149 K CB 1.326 33.837 32.500 0.018 0.000 1.178 149 K HN 0.512 nan 8.250 nan 0.000 0.437 150 G N 2.733 111.547 108.800 0.023 0.000 2.944 150 G HA2 0.066 4.025 3.960 -0.001 0.000 0.223 150 G HA3 0.066 4.025 3.960 -0.001 0.000 0.223 150 G C -0.422 174.499 174.900 0.034 0.000 1.071 150 G CA -0.028 45.087 45.100 0.026 0.000 0.806 150 G HN 0.508 nan 8.290 nan 0.000 0.538 151 Q N 1.582 121.404 119.800 0.037 0.000 2.293 151 Q HA 0.349 4.688 4.340 -0.001 0.000 0.261 151 Q C -2.532 173.503 176.000 0.059 0.000 0.960 151 Q CA -2.154 53.680 55.803 0.052 0.000 0.882 151 Q CB 2.593 31.360 28.738 0.048 0.000 1.275 151 Q HN 0.112 nan 8.270 nan 0.000 0.445 152 P HA -0.033 nan 4.420 nan 0.000 0.275 152 P C 0.097 177.453 177.300 0.093 0.000 1.228 152 P CA -0.064 63.079 63.100 0.072 0.000 0.786 152 P CB 1.419 33.158 31.700 0.064 0.000 0.927 153 S N 1.671 117.405 115.700 0.056 0.000 2.414 153 S HA 0.066 4.536 4.470 -0.001 0.000 0.227 153 S C 1.026 175.659 174.600 0.054 0.000 1.022 153 S CA 0.765 58.996 58.200 0.051 0.000 0.958 153 S CB -0.808 62.410 63.200 0.029 0.000 0.797 153 S HN 0.522 nan 8.310 nan 0.000 0.493 154 V N -1.926 117.993 119.914 0.009 0.000 3.160 154 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 154 V C -0.347 175.648 176.094 -0.164 0.000 1.181 154 V CA -1.646 60.584 62.300 -0.116 0.000 1.047 154 V CB 1.144 32.686 31.823 -0.470 0.000 1.068 154 V HN 0.261 nan 8.190 nan 0.000 0.441 155 L N 2.615 123.616 121.223 -0.371 0.000 2.615 155 L HA 0.245 4.584 4.340 -0.001 0.000 0.284 155 L C 0.216 176.826 176.870 -0.433 0.000 1.237 155 L CA 1.239 55.603 54.840 -0.793 0.000 0.905 155 L CB -0.139 41.435 42.059 -0.808 0.000 1.149 155 L HN 0.844 nan 8.230 nan 0.000 0.499 156 Q N 3.790 123.352 119.800 -0.397 0.000 2.226 156 Q HA 0.626 4.965 4.340 -0.001 0.000 0.256 156 Q C -1.032 174.857 176.000 -0.186 0.000 0.962 156 Q CA -0.521 55.158 55.803 -0.206 0.000 0.887 156 Q CB 2.301 30.965 28.738 -0.125 0.000 1.282 156 Q HN 0.579 nan 8.270 nan 0.000 0.449 157 V N 0.940 120.787 119.914 -0.112 0.000 2.971 157 V HA 0.785 4.904 4.120 -0.001 0.000 0.309 157 V C -1.626 174.445 176.094 -0.038 0.000 1.130 157 V CA -0.682 61.565 62.300 -0.089 0.000 0.964 157 V CB 2.455 34.217 31.823 -0.101 0.000 1.029 157 V HN 0.520 nan 8.190 nan 0.000 0.427 158 V N 5.661 125.562 119.914 -0.023 0.000 2.852 158 V HA 0.616 4.736 4.120 -0.001 0.000 0.300 158 V C -1.376 174.719 176.094 0.003 0.000 1.205 158 V CA -0.670 61.640 62.300 0.017 0.000 0.940 158 V CB 2.557 34.410 31.823 0.051 0.000 1.047 158 V HN 0.995 nan 8.190 nan 0.000 0.429 159 N N 6.136 124.855 118.700 0.032 0.000 2.438 159 N HA 0.735 5.474 4.740 -0.001 0.000 0.282 159 N C -1.092 174.427 175.510 0.015 0.000 1.037 159 N CA -0.128 52.924 53.050 0.003 0.000 0.942 159 N CB 1.775 40.286 38.487 0.040 0.000 1.136 159 N HN 0.622 nan 8.380 nan 0.000 0.481 160 L N 2.569 123.746 121.223 -0.077 0.000 2.422 160 L HA 0.552 4.891 4.340 -0.001 0.000 0.264 160 L C -2.440 174.362 176.870 -0.114 0.000 0.984 160 L CA -1.871 52.871 54.840 -0.165 0.000 0.819 160 L CB 3.220 45.256 42.059 -0.039 0.000 1.330 160 L HN 0.276 nan 8.230 nan 0.000 0.410 161 P HA 0.283 nan 4.420 nan 0.000 0.284 161 P C -0.514 176.778 177.300 -0.014 0.000 1.253 161 P CA -0.319 62.729 63.100 -0.087 0.000 0.800 161 P CB 1.338 32.953 31.700 -0.141 0.000 0.961 162 I N 2.136 122.729 120.570 0.038 0.000 2.692 162 I HA 0.077 4.246 4.170 -0.001 0.000 0.284 162 I C 0.579 176.645 176.117 -0.085 0.000 1.159 162 I CA -0.136 61.146 61.300 -0.031 0.000 1.423 162 I CB 0.630 38.566 38.000 -0.106 0.000 1.380 162 I HN 0.063 nan 8.210 nan 0.000 0.580 163 V N 5.341 125.169 119.914 -0.142 0.000 2.581 163 V HA 0.179 4.298 4.120 -0.001 0.000 0.303 163 V C -0.225 175.753 176.094 -0.193 0.000 1.041 163 V CA -0.916 61.253 62.300 -0.218 0.000 0.907 163 V CB 1.771 33.318 31.823 -0.460 0.000 0.994 163 V HN 0.667 nan 8.190 nan 0.000 0.442 164 E N 2.363 122.467 120.200 -0.161 0.000 2.502 164 E HA 0.008 4.357 4.350 -0.001 0.000 0.261 164 E C 1.075 177.612 176.600 -0.106 0.000 0.974 164 E CA 0.178 56.509 56.400 -0.115 0.000 0.936 164 E CB 0.320 29.968 29.700 -0.085 0.000 0.926 164 E HN 0.509 nan 8.360 nan 0.000 0.459 165 R N 3.992 124.458 120.500 -0.056 0.000 2.105 165 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 165 R C -0.845 175.456 176.300 0.001 0.000 1.135 165 R CA 1.444 57.538 56.100 -0.010 0.000 0.967 165 R CB -0.760 29.554 30.300 0.024 0.000 0.861 165 R HN 0.457 nan 8.270 nan 0.000 0.442 166 P HA -0.106 nan 4.420 nan 0.000 0.217 166 P C 1.151 178.451 177.300 0.001 0.000 1.150 166 P CA 0.976 64.079 63.100 0.005 0.000 0.832 166 P CB 0.115 31.814 31.700 -0.002 0.000 0.787 167 V N -0.877 119.009 119.914 -0.046 0.000 2.453 167 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 167 V C 2.458 178.498 176.094 -0.089 0.000 1.048 167 V CA 1.765 64.019 62.300 -0.077 0.000 1.049 167 V CB -1.392 30.331 31.823 -0.168 0.000 0.672 167 V HN 0.203 nan 8.190 nan 0.000 0.457 168 c N 0.035 118.565 118.600 -0.117 0.000 2.432 168 c HA -0.147 4.423 4.570 -0.001 0.000 0.277 168 c C 2.737 176.956 174.090 0.214 0.000 1.249 168 c CA 0.877 57.201 56.329 -0.008 0.000 1.725 168 c CB -0.978 41.532 42.510 0.000 0.000 2.028 168 c HN 0.531 nan 8.230 nan 0.000 0.477 169 K N 0.678 121.170 120.400 0.153 0.000 2.097 169 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 169 K C 1.209 177.889 176.600 0.133 0.000 1.049 169 K CA 1.389 57.768 56.287 0.153 0.000 0.933 169 K CB -0.291 32.270 32.500 0.102 0.000 0.717 169 K HN 0.489 nan 8.250 nan 0.000 0.442 170 D N 0.174 120.640 120.400 0.110 0.000 2.355 170 D HA -0.055 4.584 4.640 -0.001 0.000 0.218 170 D C 1.631 178.014 176.300 0.138 0.000 1.004 170 D CA 0.684 54.745 54.000 0.102 0.000 0.880 170 D CB 0.169 41.016 40.800 0.077 0.000 0.911 170 D HN 0.168 nan 8.370 nan 0.000 0.528 171 S N -1.298 114.520 115.700 0.197 0.000 2.562 171 S HA 0.038 4.507 4.470 -0.001 0.000 0.221 171 S C 0.940 175.675 174.600 0.225 0.000 0.975 171 S CA 0.075 58.427 58.200 0.253 0.000 0.918 171 S CB 0.371 63.824 63.200 0.420 0.000 0.772 171 S HN 0.109 nan 8.310 nan 0.000 0.531 172 T N -0.446 114.227 114.554 0.199 0.000 2.802 172 T HA 0.453 4.802 4.350 -0.001 0.000 0.311 172 T C -0.385 174.377 174.700 0.104 0.000 1.405 172 T CA -0.759 61.437 62.100 0.160 0.000 1.016 172 T CB 1.294 70.291 68.868 0.215 0.000 1.352 172 T HN -0.076 nan 8.240 nan 0.000 0.498 173 R N 1.354 121.891 120.500 0.063 0.000 2.276 173 R HA 0.327 4.667 4.340 -0.001 0.000 0.196 173 R C 0.614 176.909 176.300 -0.009 0.000 0.961 173 R CA 0.039 56.154 56.100 0.026 0.000 1.024 173 R CB -0.570 29.736 30.300 0.010 0.000 0.940 173 R HN 0.622 nan 8.270 nan 0.000 0.480 174 I N 2.086 122.643 120.570 -0.022 0.000 2.648 174 I HA -0.028 4.141 4.170 -0.001 0.000 0.284 174 I C 1.071 177.136 176.117 -0.086 0.000 1.153 174 I CA 0.037 61.266 61.300 -0.119 0.000 1.426 174 I CB 0.344 38.196 38.000 -0.247 0.000 1.381 174 I HN -0.177 nan 8.210 nan 0.000 0.571 175 R N 6.597 127.026 120.500 -0.118 0.000 2.401 175 R HA 0.362 4.701 4.340 -0.001 0.000 0.299 175 R C -0.809 175.463 176.300 -0.046 0.000 1.064 175 R CA -0.119 55.942 56.100 -0.065 0.000 1.000 175 R CB 0.352 30.608 30.300 -0.075 0.000 0.973 175 R HN 0.540 nan 8.270 nan 0.000 0.438 176 I N 3.908 124.498 120.570 0.034 0.000 2.412 176 I HA 0.230 4.400 4.170 -0.001 0.000 0.296 176 I C 0.584 176.762 176.117 0.102 0.000 0.987 176 I CA -0.507 60.859 61.300 0.111 0.000 1.180 176 I CB 2.019 40.135 38.000 0.194 0.000 1.340 176 I HN 0.735 nan 8.210 nan 0.000 0.455 177 T N -0.308 114.320 114.554 0.122 0.000 2.938 177 T HA 0.288 4.637 4.350 -0.001 0.000 0.285 177 T C 0.479 175.252 174.700 0.122 0.000 1.028 177 T CA -0.768 61.386 62.100 0.090 0.000 1.005 177 T CB 1.603 70.502 68.868 0.052 0.000 1.157 177 T HN 0.454 nan 8.240 nan 0.000 0.550 178 D N 0.492 120.939 120.400 0.078 0.000 2.371 178 D HA -0.030 4.610 4.640 -0.001 0.000 0.221 178 D C 0.910 177.258 176.300 0.080 0.000 0.986 178 D CA 0.482 54.526 54.000 0.073 0.000 0.899 178 D CB -0.078 40.731 40.800 0.014 0.000 0.902 178 D HN 0.457 nan 8.370 nan 0.000 0.530 179 N N 0.115 118.873 118.700 0.097 0.000 2.370 179 N HA 0.085 4.824 4.740 -0.001 0.000 0.198 179 N C 0.188 175.851 175.510 0.255 0.000 1.156 179 N CA 0.241 53.368 53.050 0.128 0.000 0.839 179 N CB 0.558 39.075 38.487 0.050 0.000 0.989 179 N HN 0.277 nan 8.380 nan 0.000 0.468 180 M N 0.185 119.963 119.600 0.297 0.000 2.518 180 M HA 0.445 4.924 4.480 -0.001 0.000 0.300 180 M C -1.125 175.406 176.300 0.386 0.000 1.175 180 M CA -1.046 54.446 55.300 0.320 0.000 0.890 180 M CB 2.512 35.331 32.600 0.365 0.000 1.710 180 M HN -0.059 nan 8.290 nan 0.000 0.453 181 F N 0.319 120.357 119.950 0.146 0.000 2.613 181 F HA 0.913 5.440 4.527 -0.001 0.000 0.314 181 F C -0.975 174.726 175.800 -0.166 0.000 1.075 181 F CA -1.420 56.569 58.000 -0.019 0.000 0.945 181 F CB 0.903 39.811 39.000 -0.153 0.000 1.310 181 F HN 0.830 nan 8.300 nan 0.000 0.467 182 c N 1.941 120.460 118.600 -0.135 0.000 2.719 182 c HA 1.035 5.604 4.570 -0.001 0.000 0.327 182 c C -0.602 173.375 174.090 -0.188 0.000 1.238 182 c CA -0.034 55.997 56.329 -0.498 0.000 1.727 182 c CB 0.810 42.621 42.510 -1.164 0.000 2.256 182 c HN 1.628 nan 8.230 nan 0.000 0.489 183 A N 1.269 124.027 122.820 -0.104 0.000 2.547 183 A HA 0.717 5.037 4.320 -0.001 0.000 0.297 183 A C -1.557 176.114 177.584 0.145 0.000 1.056 183 A CA -0.456 51.592 52.037 0.018 0.000 0.688 183 A CB 0.579 19.607 19.000 0.047 0.000 1.282 183 A HN 0.911 nan 8.150 nan 0.000 0.400 184 Y N 1.193 121.590 120.300 0.162 0.000 2.326 184 Y HA 0.241 4.790 4.550 -0.001 0.000 0.333 184 Y C 1.611 177.613 175.900 0.170 0.000 1.240 184 Y CA 0.350 58.535 58.100 0.142 0.000 1.365 184 Y CB 0.987 39.490 38.460 0.072 0.000 1.289 184 Y HN 0.754 nan 8.280 nan 0.000 0.548 185 K N 1.068 121.682 120.400 0.357 0.000 2.365 185 K HA -0.038 4.281 4.320 -0.001 0.000 0.197 185 K C 0.398 177.094 176.600 0.160 0.000 1.042 185 K CA 0.161 56.617 56.287 0.282 0.000 0.987 185 K CB 0.070 32.713 32.500 0.238 0.000 0.779 185 K HN 0.580 nan 8.250 nan 0.000 0.484 186 K N 1.172 121.399 120.400 -0.288 0.000 2.239 186 K HA -0.294 4.025 4.320 -0.001 0.000 0.548 186 K C -0.375 175.964 176.600 -0.435 0.000 2.173 186 K CA 1.349 57.340 56.287 -0.493 0.000 1.637 186 K CB 0.223 32.159 32.500 -0.940 0.000 1.787 186 K HN 0.344 nan 8.250 nan 0.000 0.739 187 R N 0.231 120.580 120.500 -0.251 0.000 2.909 187 R HA 0.783 5.123 4.340 -0.001 0.000 0.262 187 R C -0.501 175.930 176.300 0.218 0.000 1.095 187 R CA -0.853 55.299 56.100 0.087 0.000 0.965 187 R CB 1.162 31.483 30.300 0.036 0.000 1.300 187 R HN 1.009 nan 8.270 nan 0.000 0.442 188 G N 0.135 109.050 108.800 0.191 0.000 2.317 188 G HA2 0.327 4.286 3.960 -0.001 0.000 0.445 188 G HA3 0.327 4.286 3.960 -0.001 0.000 0.445 188 G C -2.125 172.855 174.900 0.134 0.000 1.486 188 G CA -0.088 45.105 45.100 0.155 0.000 0.991 188 G HN 0.794 nan 8.290 nan 0.000 0.660 189 D N -1.045 119.417 120.400 0.104 0.000 2.807 189 D HA 0.718 5.358 4.640 -0.001 0.000 0.279 189 D C 0.184 176.541 176.300 0.094 0.000 1.247 189 D CA 0.662 54.723 54.000 0.101 0.000 0.749 189 D CB 1.338 42.175 40.800 0.062 0.000 1.264 189 D HN 1.273 nan 8.370 nan 0.000 0.421 190 A N -0.009 122.871 122.820 0.101 0.000 2.246 190 A HA 0.795 5.114 4.320 -0.001 0.000 0.291 190 A C -0.000 177.613 177.584 0.048 0.000 1.103 190 A CA -0.116 51.969 52.037 0.081 0.000 0.844 190 A CB 0.847 19.897 19.000 0.083 0.000 1.136 190 A HN 0.709 nan 8.150 nan 0.000 0.500 191 c N -1.313 117.318 118.600 0.051 0.000 3.292 191 c HA 0.543 5.112 4.570 -0.001 0.000 0.369 191 c C -0.220 173.906 174.090 0.061 0.000 1.664 191 c CA -0.474 55.885 56.329 0.050 0.000 1.204 191 c CB 0.731 43.269 42.510 0.047 0.000 1.978 191 c HN 1.039 nan 8.230 nan 0.000 0.435 192 E N 0.161 120.398 120.200 0.061 0.000 2.558 192 E HA 0.362 4.712 4.350 -0.001 0.000 0.255 192 E C 0.970 177.610 176.600 0.066 0.000 0.968 192 E CA 1.514 57.955 56.400 0.067 0.000 0.939 192 E CB -0.062 29.671 29.700 0.054 0.000 0.921 192 E HN 1.418 nan 8.360 nan 0.000 0.477 193 G N 4.517 113.361 108.800 0.074 0.000 2.213 193 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G C 0.610 175.564 174.900 0.090 0.000 0.992 193 G CA 0.216 45.356 45.100 0.066 0.000 0.632 193 G HN 0.664 nan 8.290 nan 0.000 0.511 194 D N 1.104 121.560 120.400 0.094 0.000 2.354 194 D HA 0.387 5.027 4.640 -0.001 0.000 0.209 194 D C 1.800 178.162 176.300 0.104 0.000 1.015 194 D CA 0.859 54.920 54.000 0.101 0.000 0.867 194 D CB 0.078 40.931 40.800 0.088 0.000 0.933 194 D HN 0.835 nan 8.370 nan 0.000 0.520 195 A N -0.019 122.861 122.820 0.101 0.000 2.555 195 A HA 0.365 4.684 4.320 -0.001 0.000 0.233 195 A C 1.636 179.251 177.584 0.052 0.000 1.060 195 A CA 1.026 53.120 52.037 0.095 0.000 0.759 195 A CB 0.001 19.077 19.000 0.127 0.000 0.995 195 A HN 0.370 nan 8.150 nan 0.000 0.506 196 G N 1.111 109.948 108.800 0.061 0.000 2.253 196 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.251 196 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.251 196 G C 1.052 176.037 174.900 0.141 0.000 0.998 196 G CA 0.569 45.714 45.100 0.075 0.000 0.621 196 G HN 2.081 nan 8.290 nan 0.000 0.524 197 G N 1.179 110.073 108.800 0.157 0.000 2.606 197 G HA2 0.565 4.524 3.960 -0.001 0.000 0.252 197 G HA3 0.565 4.524 3.960 -0.001 0.000 0.252 197 G C -1.875 173.162 174.900 0.230 0.000 1.206 197 G CA -0.078 45.134 45.100 0.186 0.000 0.861 197 G HN 0.407 nan 8.290 nan 0.000 0.561 198 P HA 0.339 nan 4.420 nan 0.000 0.287 198 P C -1.459 176.018 177.300 0.294 0.000 1.270 198 P CA -0.615 62.645 63.100 0.268 0.000 0.844 198 P CB 1.660 33.501 31.700 0.236 0.000 1.068 199 F N 4.118 124.166 119.950 0.164 0.000 2.375 199 F HA 0.419 4.945 4.527 -0.001 0.000 0.361 199 F C -0.705 175.172 175.800 0.128 0.000 1.117 199 F CA -0.691 57.361 58.000 0.087 0.000 1.037 199 F CB 0.822 39.782 39.000 -0.066 0.000 1.192 199 F HN 0.175 nan 8.300 nan 0.000 0.452 200 V N 4.273 124.170 119.914 -0.028 0.000 2.919 200 V HA 0.736 4.856 4.120 -0.001 0.000 0.316 200 V C -0.709 175.476 176.094 0.152 0.000 1.077 200 V CA -0.969 61.425 62.300 0.156 0.000 0.977 200 V CB 2.090 34.056 31.823 0.238 0.000 1.039 200 V HN 0.834 nan 8.190 nan 0.000 0.441 201 M N 2.289 122.054 119.600 0.274 0.000 2.501 201 M HA 0.530 5.009 4.480 -0.001 0.000 0.293 201 M C -0.953 175.344 176.300 -0.005 0.000 1.192 201 M CA -0.544 54.841 55.300 0.141 0.000 0.886 201 M CB 2.809 35.468 32.600 0.097 0.000 1.710 201 M HN 0.791 nan 8.290 nan 0.000 0.457 202 K N 1.309 121.454 120.400 -0.425 0.000 2.263 202 K HA 0.389 4.708 4.320 -0.001 0.000 0.272 202 K C 0.196 176.577 176.600 -0.365 0.000 1.033 202 K CA -0.138 55.670 56.287 -0.798 0.000 0.884 202 K CB 1.567 33.099 32.500 -1.613 0.000 1.107 202 K HN 0.760 nan 8.250 nan 0.000 0.460 203 S N 3.720 119.324 115.700 -0.161 0.000 2.118 203 S HA -0.177 4.293 4.470 -0.001 0.000 0.160 203 S C 0.781 175.306 174.600 -0.125 0.000 1.407 203 S CA 1.285 59.434 58.200 -0.086 0.000 2.425 203 S CB -0.400 62.841 63.200 0.068 0.000 0.270 203 S HN 1.029 nan 8.310 nan 0.000 0.349 204 N N 1.062 119.762 118.700 -0.000 0.000 2.300 204 N HA -0.358 4.381 4.740 -0.001 0.000 0.235 204 N C -0.306 175.203 175.510 -0.001 0.000 1.305 204 N CA 1.013 54.073 53.050 0.016 0.000 0.781 204 N CB -1.484 37.037 38.487 0.057 0.000 1.217 204 N HN 0.629 nan 8.380 nan 0.000 0.603 205 N N -1.541 117.134 118.700 -0.042 0.000 2.753 205 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 205 N C -0.737 174.704 175.510 -0.114 0.000 1.097 205 N CA 1.394 54.389 53.050 -0.091 0.000 0.786 205 N CB -0.962 37.494 38.487 -0.052 0.000 1.137 205 N HN 0.662 nan 8.380 nan 0.000 0.566 206 R N -0.850 119.602 120.500 -0.080 0.000 2.598 206 R HA 0.376 4.715 4.340 -0.001 0.000 0.279 206 R C -0.230 175.945 176.300 -0.209 0.000 0.984 206 R CA -0.554 55.473 56.100 -0.122 0.000 0.999 206 R CB 0.737 30.922 30.300 -0.190 0.000 1.114 206 R HN 0.037 nan 8.270 nan 0.000 0.493 207 W N 1.754 122.944 121.300 -0.184 0.000 2.316 207 W HA 0.255 4.914 4.660 -0.001 0.000 0.311 207 W C -0.447 175.802 176.519 -0.450 0.000 1.217 207 W CA 0.107 57.333 57.345 -0.197 0.000 1.199 207 W CB 0.511 29.863 29.460 -0.179 0.000 1.202 207 W HN 0.402 nan 8.180 nan 0.000 0.528 208 Y N 1.344 121.661 120.300 0.028 0.000 2.393 208 Y HA 0.214 4.764 4.550 -0.001 0.000 0.341 208 Y C 0.149 176.054 175.900 0.009 0.000 0.988 208 Y CA -1.290 56.794 58.100 -0.026 0.000 1.078 208 Y CB 1.841 40.291 38.460 -0.016 0.000 1.203 208 Y HN 0.298 nan 8.280 nan 0.000 0.453 209 Q N 3.495 123.371 119.800 0.126 0.000 2.377 209 Q HA 0.213 4.552 4.340 -0.001 0.000 0.249 209 Q C -0.065 176.079 176.000 0.240 0.000 1.005 209 Q CA -0.420 55.473 55.803 0.150 0.000 0.912 209 Q CB 0.623 29.407 28.738 0.076 0.000 1.223 209 Q HN 0.763 nan 8.270 nan 0.000 0.459 210 M N 1.925 121.704 119.600 0.299 0.000 2.486 210 M HA 0.286 4.765 4.480 -0.001 0.000 0.264 210 M C 0.723 177.224 176.300 0.335 0.000 1.125 210 M CA 0.520 55.962 55.300 0.238 0.000 1.144 210 M CB 0.150 32.822 32.600 0.119 0.000 1.353 210 M HN 0.568 nan 8.290 nan 0.000 0.466 211 G N 0.252 109.323 108.800 0.452 0.000 2.725 211 G HA2 0.738 4.697 3.960 -0.001 0.000 0.288 211 G HA3 0.738 4.697 3.960 -0.001 0.000 0.288 211 G C -1.492 173.620 174.900 0.354 0.000 1.399 211 G CA -0.602 44.742 45.100 0.406 0.000 0.859 211 G HN 0.129 nan 8.290 nan 0.000 0.479 212 I N 0.687 121.431 120.570 0.290 0.000 2.466 212 I HA 0.248 4.418 4.170 -0.001 0.000 0.289 212 I C 0.028 176.287 176.117 0.236 0.000 1.026 212 I CA -1.018 60.441 61.300 0.266 0.000 1.078 212 I CB 2.292 40.410 38.000 0.197 0.000 1.249 212 I HN 0.144 nan 8.210 nan 0.000 0.429 213 V N 5.137 125.199 119.914 0.247 0.000 2.539 213 V HA -0.076 4.043 4.120 -0.001 0.000 0.300 213 V C 0.921 177.011 176.094 -0.007 0.000 1.019 213 V CA 0.907 63.210 62.300 0.005 0.000 1.160 213 V CB 0.722 32.597 31.823 0.086 0.000 0.901 213 V HN 0.991 nan 8.190 nan 0.000 0.481 214 S N 5.238 120.857 115.700 -0.135 0.000 3.142 214 S HA 0.334 4.803 4.470 -0.001 0.000 0.223 214 S C 0.005 174.747 174.600 0.237 0.000 0.939 214 S CA 0.028 58.319 58.200 0.152 0.000 0.826 214 S CB 0.528 63.847 63.200 0.199 0.000 0.823 214 S HN 0.875 nan 8.310 nan 0.000 0.612 215 W N 0.077 121.328 121.300 -0.082 0.000 2.988 215 W HA 0.681 5.340 4.660 -0.001 0.000 0.355 215 W C -0.481 176.039 176.519 0.003 0.000 1.233 215 W CA -0.578 56.724 57.345 -0.071 0.000 1.176 215 W CB 0.390 29.776 29.460 -0.124 0.000 1.477 215 W HN 0.538 nan 8.180 nan 0.000 0.582 216 G N 0.285 109.275 108.800 0.317 0.000 2.559 216 G HA2 0.483 4.442 3.960 -0.001 0.000 0.291 216 G HA3 0.483 4.442 3.960 -0.001 0.000 0.291 216 G C -2.060 173.021 174.900 0.300 0.000 1.424 216 G CA -0.846 44.366 45.100 0.188 0.000 0.786 216 G HN 0.486 nan 8.290 nan 0.000 0.485 220 c N 1.087 119.707 118.600 0.032 0.000 3.246 220 c HA 0.798 5.367 4.570 -0.001 0.000 0.204 220 c C -0.037 174.063 174.090 0.017 0.000 1.879 220 c CA -0.637 55.709 56.329 0.028 0.000 1.318 220 c CB -1.233 41.297 42.510 0.033 0.000 2.288 220 c HN 0.556 nan 8.230 nan 0.000 0.530 221 R N 0.764 121.242 120.500 -0.036 0.000 3.513 221 R HA 0.125 4.464 4.340 -0.001 0.000 0.243 221 R C -2.035 174.214 176.300 -0.086 0.000 1.033 221 R CA -0.420 55.656 56.100 -0.040 0.000 1.083 221 R CB 0.834 31.121 30.300 -0.022 0.000 1.246 221 R HN 0.301 nan 8.270 nan 0.000 0.526 222 D N 0.653 121.018 120.400 -0.059 0.000 2.458 222 D HA 0.236 4.875 4.640 -0.001 0.000 0.243 222 D C 1.417 177.664 176.300 -0.088 0.000 1.146 222 D CA 1.936 55.895 54.000 -0.070 0.000 0.877 222 D CB 0.763 41.548 40.800 -0.025 0.000 1.176 222 D HN 0.761 nan 8.370 nan 0.000 0.461 223 G N 1.671 110.382 108.800 -0.149 0.000 2.179 223 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 223 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 223 G C 0.370 175.176 174.900 -0.156 0.000 0.977 223 G CA 0.172 45.219 45.100 -0.088 0.000 0.641 223 G HN 0.425 nan 8.290 nan 0.000 0.533 224 K N -0.628 119.557 120.400 -0.358 0.000 2.281 224 K HA 0.792 5.111 4.320 -0.001 0.000 0.242 224 K C -0.920 175.294 176.600 -0.643 0.000 0.971 224 K CA -0.667 55.478 56.287 -0.238 0.000 0.834 224 K CB 1.726 34.195 32.500 -0.052 0.000 1.181 224 K HN 0.193 nan 8.250 nan 0.000 0.435 225 Y N -1.531 118.775 120.300 0.010 0.000 2.581 225 Y HA 0.435 4.984 4.550 -0.001 0.000 0.345 225 Y C 0.729 176.479 175.900 -0.250 0.000 1.036 225 Y CA -1.131 56.887 58.100 -0.137 0.000 1.042 225 Y CB 1.888 40.185 38.460 -0.273 0.000 1.289 225 Y HN 0.691 nan 8.280 nan 0.000 0.471 226 G N 0.924 109.661 108.800 -0.105 0.000 2.444 226 G HA2 0.470 4.429 3.960 -0.001 0.000 0.268 226 G HA3 0.470 4.429 3.960 -0.001 0.000 0.268 226 G C -1.478 173.040 174.900 -0.636 0.000 1.203 226 G CA -0.129 44.816 45.100 -0.258 0.000 0.835 226 G HN 0.313 nan 8.290 nan 0.000 0.543 227 F N 0.200 119.613 119.950 -0.895 0.000 2.480 227 F HA 0.579 5.105 4.527 -0.001 0.000 0.329 227 F C -0.465 174.679 175.800 -1.094 0.000 1.091 227 F CA -0.454 56.969 58.000 -0.962 0.000 0.972 227 F CB 2.142 40.210 39.000 -1.554 0.000 1.150 227 F HN 0.327 nan 8.300 nan 0.000 0.467 228 Y N -0.237 119.698 120.300 -0.609 0.000 2.512 228 Y HA 0.429 4.978 4.550 -0.001 0.000 0.348 228 Y C 0.109 175.754 175.900 -0.426 0.000 0.990 228 Y CA -1.417 56.306 58.100 -0.630 0.000 1.033 228 Y CB 1.686 39.398 38.460 -1.247 0.000 1.259 228 Y HN 0.397 nan 8.280 nan 0.000 0.461 229 T N 2.442 116.998 114.554 0.003 0.000 2.870 229 T HA -0.015 4.334 4.350 -0.001 0.000 0.300 229 T C -0.239 174.606 174.700 0.241 0.000 0.989 229 T CA -0.138 62.047 62.100 0.141 0.000 1.139 229 T CB -0.133 68.831 68.868 0.160 0.000 0.920 229 T HN 0.454 nan 8.240 nan 0.000 0.537 230 H N 4.419 123.639 119.070 0.249 0.000 3.157 230 H HA 0.152 4.708 4.556 -0.001 0.000 0.260 230 H C 1.055 176.542 175.328 0.265 0.000 1.232 230 H CA -0.478 55.787 56.048 0.362 0.000 1.488 230 H CB -0.043 29.901 29.762 0.302 0.000 1.548 230 H HN 0.387 nan 8.280 nan 0.000 0.487 231 V N 5.923 126.089 119.914 0.420 0.000 2.287 231 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 231 V C 2.229 178.534 176.094 0.352 0.000 1.053 231 V CA 1.919 64.426 62.300 0.346 0.000 1.027 231 V CB -0.886 31.115 31.823 0.297 0.000 0.646 231 V HN 0.597 nan 8.190 nan 0.000 0.447 232 F N 1.243 121.383 119.950 0.317 0.000 2.171 232 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 232 F C 2.535 178.440 175.800 0.175 0.000 1.090 232 F CA 1.635 59.771 58.000 0.226 0.000 1.293 232 F CB -0.324 38.797 39.000 0.202 0.000 1.013 232 F HN -0.045 nan 8.300 nan 0.000 0.486 233 R N 0.071 120.601 120.500 0.050 0.000 2.237 233 R HA -0.027 4.313 4.340 -0.001 0.000 0.219 233 R C 1.211 177.444 176.300 -0.112 0.000 1.080 233 R CA 0.987 56.972 56.100 -0.193 0.000 0.995 233 R CB -0.310 29.825 30.300 -0.276 0.000 0.875 233 R HN 0.375 nan 8.270 nan 0.000 0.462 234 L N -0.395 120.836 121.223 0.012 0.000 3.014 234 L HA 0.178 4.517 4.340 -0.001 0.000 0.263 234 L C 1.773 178.739 176.870 0.160 0.000 1.207 234 L CA -0.126 54.789 54.840 0.126 0.000 1.017 234 L CB 0.248 42.423 42.059 0.193 0.000 1.360 234 L HN -0.066 nan 8.230 nan 0.000 0.560 235 K N 1.081 121.471 120.400 -0.016 0.000 2.147 235 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 235 K C 1.796 178.381 176.600 -0.025 0.000 1.049 235 K CA 1.225 57.497 56.287 -0.025 0.000 0.936 235 K CB 0.238 32.654 32.500 -0.140 0.000 0.722 235 K HN 0.244 nan 8.250 nan 0.000 0.446 236 K N -0.694 119.688 120.400 -0.031 0.000 2.148 236 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 236 K C 1.728 178.350 176.600 0.036 0.000 1.050 236 K CA 1.482 57.761 56.287 -0.014 0.000 0.942 236 K CB -0.190 32.304 32.500 -0.010 0.000 0.724 236 K HN 0.299 nan 8.250 nan 0.000 0.446 237 W N 1.692 122.970 121.300 -0.037 0.000 2.381 237 W HA -0.084 4.576 4.660 -0.001 0.000 0.301 237 W C 1.429 177.902 176.519 -0.078 0.000 1.205 237 W CA 1.034 58.351 57.345 -0.047 0.000 1.285 237 W CB -0.211 29.254 29.460 0.009 0.000 1.133 237 W HN -0.110 nan 8.180 nan 0.000 0.521 238 I N 0.653 121.117 120.570 -0.177 0.000 2.163 238 I HA -0.408 3.762 4.170 -0.001 0.000 0.243 238 I C 2.721 178.533 176.117 -0.509 0.000 1.085 238 I CA 2.109 63.136 61.300 -0.456 0.000 1.347 238 I CB -0.870 37.042 38.000 -0.145 0.000 1.044 238 I HN 0.158 nan 8.210 nan 0.000 0.408 239 Q N 1.257 120.874 119.800 -0.306 0.000 2.061 239 Q HA -0.282 4.057 4.340 -0.001 0.000 0.204 239 Q C 2.353 178.168 176.000 -0.308 0.000 0.984 239 Q CA 1.790 57.433 55.803 -0.266 0.000 0.846 239 Q CB -0.067 28.579 28.738 -0.153 0.000 0.902 239 Q HN 0.313 nan 8.270 nan 0.000 0.421 240 K N -0.114 120.105 120.400 -0.303 0.000 2.032 240 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 240 K C 1.985 178.379 176.600 -0.344 0.000 1.048 240 K CA 1.598 57.723 56.287 -0.269 0.000 0.927 240 K CB -0.194 32.188 32.500 -0.196 0.000 0.712 240 K HN 0.179 nan 8.250 nan 0.000 0.441 241 V N 1.850 121.423 119.914 -0.568 0.000 2.332 241 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 241 V C 2.415 178.225 176.094 -0.473 0.000 1.055 241 V CA 1.713 63.680 62.300 -0.554 0.000 1.038 241 V CB -0.311 30.904 31.823 -1.014 0.000 0.651 241 V HN 0.297 nan 8.190 nan 0.000 0.450 242 I N 1.246 121.432 120.570 -0.640 0.000 2.113 242 I HA -0.223 3.947 4.170 -0.001 0.000 0.238 242 I C 1.690 177.674 176.117 -0.222 0.000 1.070 242 I CA 2.014 62.964 61.300 -0.583 0.000 1.332 242 I CB -0.588 36.965 38.000 -0.746 0.000 1.044 242 I HN 0.482 nan 8.210 nan 0.000 0.402 243 D N -0.223 120.052 120.400 -0.207 0.000 2.344 243 D HA -0.116 4.523 4.640 -0.001 0.000 0.242 243 D C 1.355 177.558 176.300 -0.162 0.000 1.159 243 D CA 0.128 54.052 54.000 -0.128 0.000 0.859 243 D CB -0.101 40.634 40.800 -0.108 0.000 0.925 243 D HN 0.431 nan 8.370 nan 0.000 0.510 244 Q N -1.051 118.612 119.800 -0.227 0.000 2.245 244 Q HA 0.194 4.534 4.340 -0.001 0.000 0.250 244 Q C 0.032 175.613 176.000 -0.699 0.000 0.830 244 Q CA 0.093 55.629 55.803 -0.446 0.000 0.950 244 Q CB 0.455 28.882 28.738 -0.518 0.000 1.124 244 Q HN 0.278 nan 8.270 nan 0.000 0.502 245 F N -2.159 117.776 119.950 -0.024 0.000 2.915 245 F HA 0.386 4.912 4.527 -0.001 0.000 0.347 245 F C 1.495 177.437 175.800 0.236 0.000 1.104 245 F CA 0.173 58.230 58.000 0.095 0.000 1.126 245 F CB 0.750 39.762 39.000 0.021 0.000 1.145 245 F HN 0.105 nan 8.300 nan 0.000 0.541 246 G N -0.393 108.648 108.800 0.403 0.000 2.448 246 G HA2 0.154 4.114 3.960 -0.001 0.000 0.218 246 G HA3 0.154 4.114 3.960 -0.001 0.000 0.218 246 G C 0.210 175.247 174.900 0.228 0.000 1.135 246 G CA 0.922 46.308 45.100 0.477 0.000 0.784 246 G HN 0.337 nan 8.290 nan 0.000 0.543 247 E N 0.000 120.287 120.200 0.145 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.450 56.400 0.082 0.000 0.976 247 E CB 0.000 29.741 29.700 0.068 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440