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 1y8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.285 0.000 1.302 2 E N 0.364 120.510 120.200 -0.090 0.000 2.401 2 E HA -0.116 4.233 4.350 -0.002 0.000 0.199 2 E C 0.520 177.021 176.600 -0.166 0.000 1.023 2 E CA 1.502 57.842 56.400 -0.100 0.000 0.859 2 E CB -0.648 29.002 29.700 -0.083 0.000 0.780 2 E HN 0.625 nan 8.360 nan 0.000 0.523 3 N N -0.431 118.094 118.700 -0.291 0.000 2.461 3 N HA 0.090 4.829 4.740 -0.002 0.000 0.188 3 N C -0.741 174.328 175.510 -0.735 0.000 1.134 3 N CA 0.380 53.112 53.050 -0.531 0.000 0.878 3 N CB 0.053 38.121 38.487 -0.699 0.000 0.972 3 N HN 0.050 nan 8.380 nan 0.000 0.456 4 F N 0.095 119.982 119.950 -0.106 0.000 2.551 4 F HA 0.386 4.912 4.527 -0.002 0.000 0.316 4 F C -0.367 175.368 175.800 -0.109 0.000 1.089 4 F CA -1.360 56.577 58.000 -0.104 0.000 0.915 4 F CB 1.669 40.595 39.000 -0.123 0.000 1.186 4 F HN -0.155 nan 8.300 nan 0.000 0.456 5 Q N 0.932 120.793 119.800 0.103 0.000 2.353 5 Q HA 0.548 4.886 4.340 -0.002 0.000 0.268 5 Q C -1.498 174.508 176.000 0.010 0.000 1.045 5 Q CA -1.064 54.751 55.803 0.021 0.000 0.811 5 Q CB 2.145 30.881 28.738 -0.003 0.000 1.305 5 Q HN 0.467 nan 8.270 nan 0.000 0.447 6 K N 1.945 122.316 120.400 -0.048 0.000 2.312 6 K HA 0.176 4.495 4.320 -0.002 0.000 0.287 6 K C 0.088 176.717 176.600 0.048 0.000 1.062 6 K CA -0.202 56.053 56.287 -0.052 0.000 0.934 6 K CB 1.111 33.416 32.500 -0.325 0.000 1.027 6 K HN 0.572 nan 8.250 nan 0.000 0.478 7 V N 2.852 122.817 119.914 0.085 0.000 2.374 7 V HA -0.104 4.015 4.120 -0.002 0.000 0.241 7 V C 0.388 176.547 176.094 0.109 0.000 1.034 7 V CA 1.141 63.475 62.300 0.056 0.000 1.037 7 V CB -0.358 31.454 31.823 -0.018 0.000 0.682 7 V HN 0.922 nan 8.190 nan 0.000 0.463 8 E N -1.153 119.149 120.200 0.171 0.000 2.401 8 E HA 0.403 4.752 4.350 -0.002 0.000 0.280 8 E C -1.106 175.495 176.600 0.001 0.000 1.039 8 E CA -0.985 55.499 56.400 0.139 0.000 0.814 8 E CB 1.446 31.177 29.700 0.053 0.000 1.275 8 E HN 0.017 nan 8.360 nan 0.000 0.448 9 K N 1.645 121.879 120.400 -0.277 0.000 2.412 9 K HA 0.200 4.519 4.320 -0.002 0.000 0.281 9 K C 0.424 176.889 176.600 -0.224 0.000 1.027 9 K CA 0.156 56.105 56.287 -0.562 0.000 0.989 9 K CB 0.325 32.575 32.500 -0.416 0.000 0.935 9 K HN 0.626 nan 8.250 nan 0.000 0.475 10 I N 0.598 121.058 120.570 -0.183 0.000 3.813 10 I HA 0.468 4.637 4.170 -0.002 0.000 0.323 10 I C 0.099 176.179 176.117 -0.061 0.000 1.536 10 I CA -0.531 60.737 61.300 -0.053 0.000 1.083 10 I CB 0.744 38.780 38.000 0.059 0.000 1.265 10 I HN 0.625 nan 8.210 nan 0.000 0.507 11 G N 1.912 110.656 108.800 -0.094 0.000 2.343 11 G HA2 0.118 4.076 3.960 -0.002 0.000 0.298 11 G HA3 0.118 4.076 3.960 -0.002 0.000 0.298 11 G C -1.553 173.338 174.900 -0.016 0.000 1.644 11 G CA -0.789 44.279 45.100 -0.053 0.000 0.958 11 G HN 0.278 nan 8.290 nan 0.000 0.702 12 E N 1.514 121.731 120.200 0.029 0.000 2.042 12 E HA 0.495 4.843 4.350 -0.002 0.000 0.260 12 E C 0.860 177.527 176.600 0.111 0.000 0.975 12 E CA -0.352 56.149 56.400 0.167 0.000 0.799 12 E CB 1.558 31.317 29.700 0.099 0.000 1.131 12 E HN 0.748 nan 8.360 nan 0.000 0.423 13 G N 1.826 110.668 108.800 0.070 0.000 2.611 13 G HA2 0.023 3.982 3.960 -0.002 0.000 0.273 13 G HA3 0.023 3.982 3.960 -0.002 0.000 0.273 13 G C 0.947 175.807 174.900 -0.067 0.000 1.305 13 G CA -0.302 44.788 45.100 -0.017 0.000 1.010 13 G HN 0.322 nan 8.290 nan 0.000 0.509 14 T N -0.504 113.897 114.554 -0.255 0.000 2.737 14 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 14 T C 1.750 176.087 174.700 -0.604 0.000 1.040 14 T CA 2.160 63.941 62.100 -0.532 0.000 1.142 14 T CB -0.313 67.993 68.868 -0.936 0.000 0.861 14 T HN 0.503 nan 8.240 nan 0.000 0.456 15 Y N 0.401 120.655 120.300 -0.077 0.000 2.498 15 Y HA 0.529 5.078 4.550 -0.002 0.000 0.259 15 Y C 1.492 177.141 175.900 -0.419 0.000 1.086 15 Y CA -0.272 57.700 58.100 -0.212 0.000 1.287 15 Y CB 0.475 38.741 38.460 -0.322 0.000 1.146 15 Y HN 0.349 nan 8.280 nan 0.000 0.523 16 G N -0.773 107.775 108.800 -0.420 0.000 2.427 16 G HA2 0.348 4.307 3.960 -0.002 0.000 0.306 16 G HA3 0.348 4.307 3.960 -0.002 0.000 0.306 16 G C -1.847 172.675 174.900 -0.631 0.000 1.280 16 G CA -0.628 43.882 45.100 -0.984 0.000 0.837 16 G HN -0.140 nan 8.290 nan 0.000 0.482 17 V N -0.077 119.574 119.914 -0.439 0.000 2.686 17 V HA 0.569 4.688 4.120 -0.002 0.000 0.295 17 V C -0.085 176.036 176.094 0.045 0.000 1.055 17 V CA -0.289 62.006 62.300 -0.009 0.000 1.050 17 V CB 1.220 33.143 31.823 0.167 0.000 0.984 17 V HN 0.649 nan 8.190 nan 0.000 0.482 18 V N 7.738 127.662 119.914 0.017 0.000 2.370 18 V HA 0.454 4.572 4.120 -0.002 0.000 0.283 18 V C -0.819 175.266 176.094 -0.016 0.000 1.023 18 V CA -0.536 61.795 62.300 0.052 0.000 0.857 18 V CB 1.184 33.022 31.823 0.025 0.000 0.985 18 V HN 0.821 nan 8.190 nan 0.000 0.443 19 Y N 2.795 123.130 120.300 0.058 0.000 2.429 19 Y HA 0.455 5.004 4.550 -0.002 0.000 0.342 19 Y C 0.383 176.313 175.900 0.050 0.000 1.004 19 Y CA -0.754 57.374 58.100 0.046 0.000 1.075 19 Y CB 1.919 40.390 38.460 0.019 0.000 1.214 19 Y HN 0.543 nan 8.280 nan 0.000 0.455 20 K N 2.550 123.056 120.400 0.178 0.000 2.322 20 K HA 0.720 5.039 4.320 -0.002 0.000 0.283 20 K C -1.089 175.523 176.600 0.019 0.000 1.042 20 K CA -0.061 56.234 56.287 0.013 0.000 0.958 20 K CB 0.329 32.746 32.500 -0.139 0.000 0.984 20 K HN 0.759 nan 8.250 nan 0.000 0.473 21 A N 4.448 127.234 122.820 -0.057 0.000 2.566 21 A HA 0.625 4.944 4.320 -0.002 0.000 0.292 21 A C -1.319 176.267 177.584 0.003 0.000 1.112 21 A CA -0.990 51.039 52.037 -0.013 0.000 0.707 21 A CB 1.453 20.431 19.000 -0.037 0.000 1.302 21 A HN 0.809 nan 8.150 nan 0.000 0.409 22 R N 1.117 121.671 120.500 0.090 0.000 2.534 22 R HA 0.327 4.666 4.340 -0.002 0.000 0.301 22 R C -0.712 175.709 176.300 0.202 0.000 0.961 22 R CA -0.798 55.362 56.100 0.100 0.000 0.871 22 R CB 1.549 31.864 30.300 0.026 0.000 1.170 22 R HN 0.726 nan 8.270 nan 0.000 0.446 23 N N 3.068 121.875 118.700 0.178 0.000 2.421 23 N HA -0.027 4.712 4.740 -0.002 0.000 0.260 23 N C 0.362 175.810 175.510 -0.103 0.000 1.173 23 N CA 0.321 53.367 53.050 -0.006 0.000 0.960 23 N CB 0.763 39.269 38.487 0.032 0.000 1.273 23 N HN 0.527 nan 8.380 nan 0.000 0.497 24 K N 2.639 122.942 120.400 -0.162 0.000 2.362 24 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 24 K C 1.281 177.815 176.600 -0.110 0.000 1.045 24 K CA 0.964 57.181 56.287 -0.117 0.000 0.936 24 K CB 0.351 32.776 32.500 -0.126 0.000 0.747 24 K HN 0.558 nan 8.250 nan 0.000 0.467 25 L N -1.746 119.394 121.223 -0.138 0.000 2.228 25 L HA -0.044 4.295 4.340 -0.002 0.000 0.196 25 L C 2.249 179.079 176.870 -0.066 0.000 1.162 25 L CA 0.878 55.658 54.840 -0.100 0.000 0.801 25 L CB -0.800 41.191 42.059 -0.114 0.000 0.983 25 L HN -0.050 nan 8.230 nan 0.000 0.471 26 T N -0.548 113.969 114.554 -0.062 0.000 3.163 26 T HA 0.063 4.412 4.350 -0.002 0.000 0.260 26 T C 1.326 176.019 174.700 -0.012 0.000 1.156 26 T CA 0.884 62.967 62.100 -0.029 0.000 1.072 26 T CB -0.440 68.417 68.868 -0.019 0.000 0.937 26 T HN 0.722 nan 8.240 nan 0.000 0.528 27 G N 1.803 110.594 108.800 -0.016 0.000 2.302 27 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.263 27 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.263 27 G C 0.063 174.972 174.900 0.016 0.000 0.995 27 G CA 0.688 45.787 45.100 -0.003 0.000 0.622 27 G HN 0.811 nan 8.290 nan 0.000 0.538 28 E N 0.381 120.601 120.200 0.033 0.000 2.437 28 E HA 0.375 4.723 4.350 -0.002 0.000 0.263 28 E C -0.155 176.476 176.600 0.052 0.000 1.030 28 E CA -0.269 56.161 56.400 0.051 0.000 0.934 28 E CB 1.186 30.927 29.700 0.069 0.000 0.943 28 E HN 0.229 nan 8.360 nan 0.000 0.444 29 V N 3.759 123.684 119.914 0.019 0.000 2.427 29 V HA 0.373 4.491 4.120 -0.002 0.000 0.286 29 V C 0.151 176.236 176.094 -0.016 0.000 1.034 29 V CA -0.432 61.828 62.300 -0.066 0.000 0.893 29 V CB 1.153 32.874 31.823 -0.170 0.000 0.982 29 V HN 0.650 nan 8.190 nan 0.000 0.452 30 V N 2.333 122.229 119.914 -0.030 0.000 3.078 30 V HA 0.995 5.114 4.120 -0.002 0.000 0.311 30 V C -0.190 175.972 176.094 0.112 0.000 1.138 30 V CA -1.067 61.281 62.300 0.080 0.000 1.007 30 V CB 1.947 33.793 31.823 0.039 0.000 1.045 30 V HN 1.007 nan 8.190 nan 0.000 0.432 31 A N 3.123 126.111 122.820 0.281 0.000 2.289 31 A HA 0.794 5.113 4.320 -0.002 0.000 0.298 31 A C -0.599 177.097 177.584 0.186 0.000 1.208 31 A CA -0.493 51.724 52.037 0.301 0.000 0.845 31 A CB 0.448 19.628 19.000 0.300 0.000 1.125 31 A HN 1.080 nan 8.150 nan 0.000 0.517 32 L N 3.364 124.662 121.223 0.124 0.000 2.319 32 L HA 0.407 4.746 4.340 -0.002 0.000 0.281 32 L C -0.519 176.450 176.870 0.165 0.000 1.005 32 L CA -0.409 54.459 54.840 0.046 0.000 0.828 32 L CB 1.441 43.430 42.059 -0.117 0.000 1.227 32 L HN 0.704 nan 8.230 nan 0.000 0.415 33 K N 5.091 125.607 120.400 0.194 0.000 2.265 33 K HA 0.333 4.651 4.320 -0.002 0.000 0.267 33 K C -0.735 175.940 176.600 0.124 0.000 0.994 33 K CA -0.709 55.683 56.287 0.176 0.000 0.860 33 K CB 2.409 35.048 32.500 0.232 0.000 1.099 33 K HN 0.383 nan 8.250 nan 0.000 0.448 34 K N 4.162 124.597 120.400 0.059 0.000 2.201 34 K HA 0.244 4.563 4.320 -0.002 0.000 0.278 34 K C -0.483 175.963 176.600 -0.255 0.000 1.027 34 K CA -0.592 55.624 56.287 -0.119 0.000 0.909 34 K CB 0.656 33.113 32.500 -0.073 0.000 1.062 34 K HN 0.433 nan 8.250 nan 0.000 0.465 35 I N 3.810 124.157 120.570 -0.373 0.000 2.336 35 I HA 0.131 4.300 4.170 -0.002 0.000 0.292 35 I C 0.875 176.760 176.117 -0.386 0.000 0.991 35 I CA -0.317 60.721 61.300 -0.436 0.000 1.227 35 I CB 0.890 38.495 38.000 -0.658 0.000 1.366 35 I HN 0.723 nan 8.210 nan 0.000 0.466 36 R N 5.731 126.043 120.500 -0.313 0.000 3.253 36 R HA 0.286 4.624 4.340 -0.002 0.000 0.319 36 R C 0.724 176.924 176.300 -0.166 0.000 1.047 36 R CA 0.753 56.733 56.100 -0.201 0.000 0.970 36 R CB -2.362 27.877 30.300 -0.101 0.000 1.000 36 R HN 0.858 nan 8.270 nan 0.000 0.423 45 P HA 0.400 nan 4.420 nan 0.000 0.274 45 P C 0.708 178.015 177.300 0.012 0.000 1.231 45 P CA 0.323 63.441 63.100 0.030 0.000 0.790 45 P CB 1.165 32.881 31.700 0.027 0.000 0.951 46 S N -0.048 115.662 115.700 0.017 0.000 2.383 46 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 46 S C 1.685 176.277 174.600 -0.014 0.000 1.026 46 S CA 1.660 59.866 58.200 0.009 0.000 0.981 46 S CB -1.764 61.448 63.200 0.019 0.000 0.818 46 S HN 0.651 nan 8.310 nan 0.000 0.472 47 T N 0.594 115.138 114.554 -0.016 0.000 2.759 47 T HA 0.037 4.386 4.350 -0.002 0.000 0.269 47 T C 2.016 176.677 174.700 -0.065 0.000 1.042 47 T CA 1.308 63.389 62.100 -0.033 0.000 1.140 47 T CB -1.029 67.824 68.868 -0.026 0.000 0.864 47 T HN 0.610 nan 8.240 nan 0.000 0.455 48 A N 1.937 124.715 122.820 -0.069 0.000 1.902 48 A HA 0.081 4.400 4.320 -0.002 0.000 0.217 48 A C 2.423 179.929 177.584 -0.129 0.000 1.181 48 A CA 1.306 53.267 52.037 -0.126 0.000 0.623 48 A CB -0.681 18.294 19.000 -0.042 0.000 0.818 48 A HN 0.469 nan 8.150 nan 0.000 0.443 49 I N -0.339 120.176 120.570 -0.092 0.000 2.208 49 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 49 I C 2.562 178.637 176.117 -0.071 0.000 1.097 49 I CA 1.544 62.787 61.300 -0.095 0.000 1.363 49 I CB -1.231 36.717 38.000 -0.086 0.000 1.051 49 I HN 0.353 nan 8.210 nan 0.000 0.413 50 R N 0.167 120.632 120.500 -0.059 0.000 2.090 50 R HA -0.172 4.167 4.340 -0.002 0.000 0.228 50 R C 2.235 178.496 176.300 -0.064 0.000 1.110 50 R CA 1.027 57.098 56.100 -0.048 0.000 0.973 50 R CB -0.091 30.189 30.300 -0.035 0.000 0.869 50 R HN 0.194 nan 8.270 nan 0.000 0.440 51 E N 0.744 120.887 120.200 -0.094 0.000 2.031 51 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 51 E C 1.788 178.311 176.600 -0.128 0.000 0.994 51 E CA 1.145 57.474 56.400 -0.118 0.000 0.800 51 E CB -0.101 29.497 29.700 -0.171 0.000 0.752 51 E HN 0.075 nan 8.360 nan 0.000 0.447 52 I N 0.688 121.159 120.570 -0.165 0.000 2.151 52 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 52 I C 2.260 178.333 176.117 -0.073 0.000 1.080 52 I CA 1.376 62.599 61.300 -0.128 0.000 1.339 52 I CB -1.514 36.424 38.000 -0.103 0.000 1.039 52 I HN 0.032 nan 8.210 nan 0.000 0.409 53 S N 0.872 116.534 115.700 -0.062 0.000 2.387 53 S HA -0.157 4.312 4.470 -0.002 0.000 0.230 53 S C 1.905 176.483 174.600 -0.037 0.000 1.035 53 S CA 1.042 59.217 58.200 -0.042 0.000 1.014 53 S CB -0.306 62.875 63.200 -0.031 0.000 0.836 53 S HN 0.249 nan 8.310 nan 0.000 0.466 54 L N 1.226 122.424 121.223 -0.041 0.000 2.265 54 L HA 0.060 4.398 4.340 -0.002 0.000 0.215 54 L C 1.858 178.709 176.870 -0.033 0.000 1.117 54 L CA 1.207 56.025 54.840 -0.036 0.000 0.782 54 L CB -1.139 40.898 42.059 -0.037 0.000 0.914 54 L HN 0.348 nan 8.230 nan 0.000 0.441 55 L N -1.155 120.053 121.223 -0.024 0.000 2.291 55 L HA -0.150 4.189 4.340 -0.002 0.000 0.214 55 L C 2.291 179.165 176.870 0.007 0.000 1.120 55 L CA 0.615 55.458 54.840 0.004 0.000 0.799 55 L CB -0.509 41.567 42.059 0.029 0.000 0.925 55 L HN 0.240 nan 8.230 nan 0.000 0.446 56 K N 0.372 120.762 120.400 -0.017 0.000 2.211 56 K HA -0.184 4.135 4.320 -0.002 0.000 0.204 56 K C 1.599 178.196 176.600 -0.005 0.000 1.047 56 K CA 1.161 57.437 56.287 -0.019 0.000 0.935 56 K CB -0.038 32.446 32.500 -0.028 0.000 0.728 56 K HN 0.464 nan 8.250 nan 0.000 0.452 57 E N 0.492 120.686 120.200 -0.010 0.000 2.385 57 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 57 E C 0.142 176.749 176.600 0.011 0.000 1.013 57 E CA -0.096 56.299 56.400 -0.009 0.000 0.866 57 E CB 0.247 29.929 29.700 -0.031 0.000 0.832 57 E HN 0.025 nan 8.360 nan 0.000 0.500 58 L N 2.454 123.691 121.223 0.023 0.000 2.387 58 L HA 0.155 4.494 4.340 -0.002 0.000 0.267 58 L C -1.045 175.954 176.870 0.216 0.000 1.197 58 L CA 0.316 55.227 54.840 0.119 0.000 1.070 58 L CB -0.387 41.692 42.059 0.034 0.000 1.349 58 L HN -0.140 nan 8.230 nan 0.000 0.422 59 N N 2.524 121.310 118.700 0.144 0.000 2.392 59 N HA 0.517 5.256 4.740 -0.002 0.000 0.283 59 N C -1.346 173.915 175.510 -0.415 0.000 1.003 59 N CA -0.707 52.297 53.050 -0.075 0.000 0.892 59 N CB 0.992 39.448 38.487 -0.051 0.000 1.193 59 N HN 0.544 nan 8.380 nan 0.000 0.487 60 H N 1.251 120.029 119.070 -0.488 0.000 3.079 60 H HA 0.270 4.824 4.556 -0.002 0.000 0.356 60 H C -2.390 172.747 175.328 -0.319 0.000 1.221 60 H CA -1.533 54.132 56.048 -0.638 0.000 1.185 60 H CB 1.921 31.074 29.762 -1.015 0.000 1.882 60 H HN 0.299 nan 8.280 nan 0.000 0.543 61 P HA 0.002 nan 4.420 nan 0.000 0.228 61 P C -0.330 176.902 177.300 -0.114 0.000 1.151 61 P CA 1.124 64.028 63.100 -0.327 0.000 0.770 61 P CB 0.191 31.668 31.700 -0.371 0.000 0.786 62 N N -1.261 117.522 118.700 0.138 0.000 2.234 62 N HA 0.124 4.863 4.740 -0.002 0.000 0.227 62 N C -0.530 175.026 175.510 0.077 0.000 1.151 62 N CA -0.120 53.003 53.050 0.121 0.000 0.865 62 N CB 0.463 39.021 38.487 0.119 0.000 1.066 62 N HN -0.019 nan 8.380 nan 0.000 0.515 63 I N 1.456 122.065 120.570 0.064 0.000 2.389 63 I HA 0.245 4.413 4.170 -0.002 0.000 0.288 63 I C 0.183 176.337 176.117 0.061 0.000 0.999 63 I CA -1.184 60.148 61.300 0.054 0.000 1.129 63 I CB 1.456 39.460 38.000 0.007 0.000 1.288 63 I HN -0.233 nan 8.210 nan 0.000 0.444 64 V N 6.426 126.384 119.914 0.073 0.000 2.475 64 V HA -0.071 4.047 4.120 -0.002 0.000 0.292 64 V C 1.065 177.287 176.094 0.214 0.000 1.003 64 V CA -0.070 62.280 62.300 0.084 0.000 1.120 64 V CB -0.232 31.577 31.823 -0.023 0.000 0.937 64 V HN 0.675 nan 8.190 nan 0.000 0.476 65 K N 4.720 125.230 120.400 0.183 0.000 2.416 65 K HA 0.126 4.444 4.320 -0.002 0.000 0.283 65 K C -0.352 176.400 176.600 0.253 0.000 1.037 65 K CA -0.686 55.703 56.287 0.170 0.000 0.995 65 K CB 0.464 33.015 32.500 0.084 0.000 0.938 65 K HN 0.529 nan 8.250 nan 0.000 0.475 66 L N 6.678 127.989 121.223 0.147 0.000 2.385 66 L HA 0.094 4.432 4.340 -0.002 0.000 0.281 66 L C 0.418 177.209 176.870 -0.131 0.000 1.106 66 L CA 0.472 55.207 54.840 -0.176 0.000 0.856 66 L CB 0.479 42.428 42.059 -0.183 0.000 1.186 66 L HN 0.813 nan 8.230 nan 0.000 0.453 67 L N 3.183 124.311 121.223 -0.158 0.000 2.168 67 L HA 0.267 4.605 4.340 -0.002 0.000 0.203 67 L C 0.304 177.136 176.870 -0.064 0.000 1.078 67 L CA 0.524 55.327 54.840 -0.061 0.000 0.780 67 L CB -0.053 42.001 42.059 -0.008 0.000 0.939 67 L HN 0.622 nan 8.230 nan 0.000 0.451 68 D N -1.866 118.466 120.400 -0.113 0.000 2.622 68 D HA 0.387 5.026 4.640 -0.002 0.000 0.255 68 D C -1.428 174.819 176.300 -0.088 0.000 1.246 68 D CA -0.216 53.749 54.000 -0.058 0.000 0.795 68 D CB 3.586 44.401 40.800 0.025 0.000 1.369 68 D HN -0.388 nan 8.370 nan 0.000 0.425 69 V N 1.964 121.862 119.914 -0.027 0.000 2.444 69 V HA 0.511 4.630 4.120 -0.002 0.000 0.294 69 V C -0.090 176.050 176.094 0.077 0.000 1.022 69 V CA -0.552 61.749 62.300 0.002 0.000 0.850 69 V CB 1.587 33.403 31.823 -0.012 0.000 0.992 69 V HN 0.357 nan 8.190 nan 0.000 0.426 70 I N 4.449 125.106 120.570 0.145 0.000 2.406 70 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 70 I C -0.899 175.416 176.117 0.330 0.000 0.999 70 I CA -0.564 60.869 61.300 0.223 0.000 1.124 70 I CB 1.642 39.777 38.000 0.225 0.000 1.289 70 I HN 0.628 nan 8.210 nan 0.000 0.441 71 H N 5.180 124.332 119.070 0.137 0.000 2.866 71 H HA 0.500 5.055 4.556 -0.002 0.000 0.287 71 H C -1.010 174.374 175.328 0.094 0.000 1.106 71 H CA -0.614 55.491 56.048 0.095 0.000 1.396 71 H CB 0.854 30.646 29.762 0.050 0.000 1.469 71 H HN 0.682 nan 8.280 nan 0.000 0.500 72 T N 0.615 115.244 114.554 0.125 0.000 2.896 72 T HA 0.340 4.688 4.350 -0.002 0.000 0.297 72 T C -0.028 174.685 174.700 0.023 0.000 1.108 72 T CA -1.019 61.091 62.100 0.017 0.000 1.004 72 T CB 1.575 70.485 68.868 0.070 0.000 1.159 72 T HN 0.496 nan 8.240 nan 0.000 0.499 73 E N 1.875 122.061 120.200 -0.023 0.000 2.202 73 E HA -0.279 4.070 4.350 -0.002 0.000 0.214 73 E C 0.084 176.670 176.600 -0.024 0.000 1.303 73 E CA 0.586 56.975 56.400 -0.018 0.000 0.714 73 E CB -1.635 28.076 29.700 0.018 0.000 1.130 73 E HN 0.722 nan 8.360 nan 0.000 0.356 74 N N -1.082 117.565 118.700 -0.088 0.000 2.661 74 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 74 N C -0.268 175.278 175.510 0.060 0.000 1.142 74 N CA 1.646 54.682 53.050 -0.023 0.000 0.727 74 N CB -0.494 37.995 38.487 0.002 0.000 1.099 74 N HN 0.418 nan 8.380 nan 0.000 0.558 75 K N 0.158 120.581 120.400 0.037 0.000 2.106 75 K HA 0.596 4.915 4.320 -0.002 0.000 0.246 75 K C -0.285 176.269 176.600 -0.077 0.000 0.987 75 K CA -0.685 55.556 56.287 -0.077 0.000 0.904 75 K CB 1.378 33.789 32.500 -0.147 0.000 1.071 75 K HN -0.057 nan 8.250 nan 0.000 0.453 76 L N 2.048 123.045 121.223 -0.376 0.000 2.385 76 L HA 0.433 4.772 4.340 -0.002 0.000 0.273 76 L C -1.905 174.630 176.870 -0.558 0.000 0.990 76 L CA -0.461 54.195 54.840 -0.306 0.000 0.821 76 L CB 1.104 43.012 42.059 -0.252 0.000 1.279 76 L HN 0.491 nan 8.230 nan 0.000 0.412 77 Y N 4.978 125.272 120.300 -0.009 0.000 2.373 77 Y HA 0.618 5.167 4.550 -0.002 0.000 0.336 77 Y C -0.634 175.234 175.900 -0.054 0.000 0.979 77 Y CA -0.755 57.325 58.100 -0.033 0.000 1.080 77 Y CB 1.769 40.215 38.460 -0.024 0.000 1.190 77 Y HN 0.355 nan 8.280 nan 0.000 0.446 78 L N 4.216 125.490 121.223 0.086 0.000 2.295 78 L HA 0.709 5.048 4.340 -0.002 0.000 0.285 78 L C -0.752 176.036 176.870 -0.137 0.000 1.035 78 L CA -1.197 53.599 54.840 -0.073 0.000 0.806 78 L CB 1.358 43.378 42.059 -0.066 0.000 1.214 78 L HN 0.307 nan 8.230 nan 0.000 0.426 79 V N 3.188 122.930 119.914 -0.285 0.000 2.370 79 V HA 0.466 4.585 4.120 -0.002 0.000 0.283 79 V C -0.458 175.466 176.094 -0.284 0.000 1.023 79 V CA -0.327 61.835 62.300 -0.230 0.000 0.857 79 V CB 1.277 32.989 31.823 -0.185 0.000 0.985 79 V HN 0.399 nan 8.190 nan 0.000 0.443 80 F N 1.296 121.252 119.950 0.011 0.000 2.561 80 F HA 0.430 4.956 4.527 -0.001 0.000 0.321 80 F C 0.590 176.427 175.800 0.062 0.000 1.065 80 F CA -0.940 57.084 58.000 0.041 0.000 0.934 80 F CB 1.493 40.520 39.000 0.045 0.000 1.215 80 F HN 0.547 nan 8.300 nan 0.000 0.471 81 E N 2.072 122.445 120.200 0.289 0.000 2.708 81 E HA -0.110 4.239 4.350 -0.002 0.000 0.260 81 E C -1.255 175.475 176.600 0.216 0.000 0.937 81 E CA 0.080 56.604 56.400 0.207 0.000 0.953 81 E CB 0.362 30.155 29.700 0.154 0.000 0.915 81 E HN 0.481 nan 8.360 nan 0.000 0.487 82 F N 5.127 125.101 119.950 0.040 0.000 2.404 82 F HA 0.374 4.900 4.527 -0.002 0.000 0.345 82 F C -1.100 174.672 175.800 -0.046 0.000 1.110 82 F CA -0.709 57.276 58.000 -0.026 0.000 1.130 82 F CB 0.551 39.505 39.000 -0.077 0.000 1.129 82 F HN 0.360 nan 8.300 nan 0.000 0.500 83 L N 5.813 126.570 121.223 -0.777 0.000 2.354 83 L HA 0.325 4.664 4.340 -0.002 0.000 0.269 83 L C 0.224 176.494 176.870 -1.000 0.000 1.005 83 L CA -0.472 54.017 54.840 -0.585 0.000 0.819 83 L CB 1.784 43.669 42.059 -0.290 0.000 1.311 83 L HN 0.618 nan 8.230 nan 0.000 0.423 84 H N -0.430 118.354 119.070 -0.476 0.000 2.548 84 H HA 0.217 4.772 4.556 -0.002 0.000 0.268 84 H C -0.102 175.118 175.328 -0.180 0.000 0.975 84 H CA 0.471 56.363 56.048 -0.260 0.000 1.195 84 H CB 0.377 30.128 29.762 -0.019 0.000 1.397 84 H HN 0.483 nan 8.280 nan 0.000 0.572 85 Q N 0.738 120.479 119.800 -0.098 0.000 2.386 85 Q HA 0.193 4.532 4.340 -0.002 0.000 0.274 85 Q C -1.700 174.241 176.000 -0.100 0.000 1.011 85 Q CA -0.953 54.816 55.803 -0.056 0.000 0.867 85 Q CB 1.862 30.595 28.738 -0.008 0.000 1.409 85 Q HN 0.305 nan 8.270 nan 0.000 0.395 86 D N 1.219 121.582 120.400 -0.061 0.000 2.442 86 D HA 0.197 4.836 4.640 -0.002 0.000 0.254 86 D C 0.489 176.788 176.300 -0.002 0.000 1.069 86 D CA -0.738 53.219 54.000 -0.072 0.000 1.017 86 D CB 0.798 41.550 40.800 -0.079 0.000 1.172 86 D HN 0.453 nan 8.370 nan 0.000 0.561 87 L N -0.122 121.089 121.223 -0.020 0.000 2.217 87 L HA 0.018 4.357 4.340 -0.002 0.000 0.211 87 L C 2.009 178.951 176.870 0.120 0.000 1.107 87 L CA 1.536 56.417 54.840 0.069 0.000 0.783 87 L CB -0.622 41.440 42.059 0.005 0.000 0.919 87 L HN 0.578 nan 8.230 nan 0.000 0.442 88 K N 0.131 120.565 120.400 0.057 0.000 2.002 88 K HA -0.285 4.033 4.320 -0.002 0.000 0.209 88 K C 2.270 178.912 176.600 0.071 0.000 1.048 88 K CA 1.953 58.277 56.287 0.062 0.000 0.930 88 K CB -0.168 32.352 32.500 0.034 0.000 0.714 88 K HN 0.300 nan 8.250 nan 0.000 0.438 89 K N -0.152 120.290 120.400 0.071 0.000 2.059 89 K HA -0.219 4.100 4.320 -0.002 0.000 0.212 89 K C 2.085 178.758 176.600 0.121 0.000 1.050 89 K CA 2.026 58.362 56.287 0.081 0.000 0.927 89 K CB -0.411 32.136 32.500 0.080 0.000 0.714 89 K HN 0.168 nan 8.250 nan 0.000 0.447 90 F N 0.932 120.896 119.950 0.022 0.000 2.186 90 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 90 F C 1.958 177.793 175.800 0.059 0.000 1.090 90 F CA 1.354 59.381 58.000 0.046 0.000 1.307 90 F CB -0.100 38.939 39.000 0.065 0.000 1.019 90 F HN 0.046 nan 8.300 nan 0.000 0.489 91 M N -0.156 119.440 119.600 -0.006 0.000 2.099 91 M HA -0.206 4.273 4.480 -0.002 0.000 0.262 91 M C 1.832 178.076 176.300 -0.093 0.000 1.067 91 M CA 1.815 57.069 55.300 -0.076 0.000 1.124 91 M CB -0.631 31.991 32.600 0.037 0.000 1.353 91 M HN 0.008 nan 8.290 nan 0.000 0.410 92 D N 0.865 121.245 120.400 -0.033 0.000 2.126 92 D HA -0.181 4.457 4.640 -0.002 0.000 0.190 92 D C 1.885 178.147 176.300 -0.063 0.000 1.001 92 D CA 1.902 55.884 54.000 -0.030 0.000 0.841 92 D CB -0.419 40.383 40.800 0.003 0.000 0.949 92 D HN 0.370 nan 8.370 nan 0.000 0.446 93 A N 0.145 122.916 122.820 -0.082 0.000 1.978 93 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 93 A C 2.198 179.686 177.584 -0.158 0.000 1.170 93 A CA 1.713 53.694 52.037 -0.092 0.000 0.636 93 A CB -0.321 18.646 19.000 -0.056 0.000 0.810 93 A HN 0.173 nan 8.150 nan 0.000 0.448 94 S N -0.801 114.734 115.700 -0.276 0.000 2.634 94 S HA 0.403 4.871 4.470 -0.002 0.000 0.221 94 S C 1.704 176.213 174.600 -0.152 0.000 0.952 94 S CA 0.337 58.371 58.200 -0.277 0.000 0.930 94 S CB 0.057 62.968 63.200 -0.480 0.000 0.780 94 S HN 0.729 nan 8.310 nan 0.000 0.498 95 A N 1.071 123.827 122.820 -0.106 0.000 1.972 95 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 95 A C 1.799 179.350 177.584 -0.055 0.000 1.169 95 A CA 1.188 53.184 52.037 -0.069 0.000 0.635 95 A CB -0.315 18.656 19.000 -0.048 0.000 0.810 95 A HN 0.432 nan 8.150 nan 0.000 0.446 96 L N -0.403 120.790 121.223 -0.051 0.000 2.131 96 L HA -0.034 4.305 4.340 -0.002 0.000 0.206 96 L C 2.647 179.494 176.870 -0.038 0.000 1.087 96 L CA 2.329 57.146 54.840 -0.038 0.000 0.767 96 L CB -0.583 41.457 42.059 -0.031 0.000 0.917 96 L HN 0.608 nan 8.230 nan 0.000 0.441 97 T N -4.364 110.163 114.554 -0.044 0.000 3.001 97 T HA 0.505 4.854 4.350 -0.002 0.000 0.251 97 T C 0.969 175.645 174.700 -0.041 0.000 1.040 97 T CA 0.210 62.288 62.100 -0.038 0.000 0.985 97 T CB 0.141 68.990 68.868 -0.032 0.000 1.011 97 T HN 0.378 nan 8.240 nan 0.000 0.509 98 G N 1.849 110.615 108.800 -0.057 0.000 2.785 98 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.685 98 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.685 98 G C -0.430 174.436 174.900 -0.056 0.000 1.480 98 G CA -0.606 44.461 45.100 -0.056 0.000 0.915 98 G HN 0.678 nan 8.290 nan 0.000 0.576 99 I N 2.515 123.056 120.570 -0.047 0.000 2.668 99 I HA 0.083 4.252 4.170 -0.002 0.000 0.285 99 I C -1.354 174.779 176.117 0.027 0.000 1.168 99 I CA -1.046 60.253 61.300 -0.001 0.000 1.424 99 I CB 0.364 38.420 38.000 0.093 0.000 1.377 99 I HN 0.259 nan 8.210 nan 0.000 0.560 100 P HA -0.081 nan 4.420 nan 0.000 0.266 100 P C 0.572 177.889 177.300 0.028 0.000 1.195 100 P CA -0.244 62.867 63.100 0.018 0.000 0.768 100 P CB 0.584 32.290 31.700 0.010 0.000 0.838 101 L N 6.603 127.848 121.223 0.036 0.000 2.081 101 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 101 L C -1.020 175.866 176.870 0.027 0.000 1.080 101 L CA 2.478 57.358 54.840 0.066 0.000 0.754 101 L CB -2.126 39.975 42.059 0.071 0.000 0.893 101 L HN 0.349 nan 8.230 nan 0.000 0.433 102 P HA -0.158 nan 4.420 nan 0.000 0.217 102 P C 1.911 179.167 177.300 -0.074 0.000 1.150 102 P CA 1.131 64.194 63.100 -0.061 0.000 0.832 102 P CB -0.085 31.580 31.700 -0.059 0.000 0.787 103 L N -0.956 120.214 121.223 -0.089 0.000 2.109 103 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 103 L C 2.087 178.823 176.870 -0.224 0.000 1.086 103 L CA 1.508 56.216 54.840 -0.220 0.000 0.760 103 L CB -1.073 40.855 42.059 -0.218 0.000 0.910 103 L HN -0.123 nan 8.230 nan 0.000 0.437 104 I N -0.442 120.123 120.570 -0.007 0.000 2.179 104 I HA -0.336 3.833 4.170 -0.002 0.000 0.242 104 I C 2.542 178.776 176.117 0.195 0.000 1.088 104 I CA 1.610 63.003 61.300 0.154 0.000 1.357 104 I CB -0.440 37.712 38.000 0.254 0.000 1.051 104 I HN 0.289 nan 8.210 nan 0.000 0.409 105 K N 0.691 121.184 120.400 0.155 0.000 2.032 105 K HA -0.244 4.074 4.320 -0.002 0.000 0.209 105 K C 2.369 179.124 176.600 0.258 0.000 1.048 105 K CA 2.022 58.411 56.287 0.170 0.000 0.927 105 K CB -0.159 32.258 32.500 -0.139 0.000 0.712 105 K HN 0.195 nan 8.250 nan 0.000 0.441 106 S N -0.586 115.180 115.700 0.109 0.000 2.368 106 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 106 S C 1.923 176.690 174.600 0.277 0.000 1.029 106 S CA 0.848 59.134 58.200 0.144 0.000 0.988 106 S CB -0.395 62.809 63.200 0.007 0.000 0.838 106 S HN 0.393 nan 8.310 nan 0.000 0.462 107 Y N 1.296 121.673 120.300 0.128 0.000 2.114 107 Y HA -0.012 4.537 4.550 -0.002 0.000 0.284 107 Y C 2.401 178.357 175.900 0.092 0.000 1.143 107 Y CA 0.584 58.739 58.100 0.092 0.000 1.135 107 Y CB -1.462 37.048 38.460 0.084 0.000 0.980 107 Y HN 0.283 nan 8.280 nan 0.000 0.499 108 L N -0.508 120.889 121.223 0.290 0.000 2.051 108 L HA -0.278 4.061 4.340 -0.002 0.000 0.214 108 L C 2.264 179.215 176.870 0.134 0.000 1.076 108 L CA 1.714 56.664 54.840 0.184 0.000 0.758 108 L CB -1.285 40.854 42.059 0.133 0.000 0.890 108 L HN 0.208 nan 8.230 nan 0.000 0.433 109 F N -0.323 119.611 119.950 -0.026 0.000 2.206 109 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 109 F C 2.438 178.107 175.800 -0.220 0.000 1.090 109 F CA 1.601 59.350 58.000 -0.418 0.000 1.323 109 F CB -0.191 38.576 39.000 -0.388 0.000 1.028 109 F HN 0.222 nan 8.300 nan 0.000 0.492 110 Q N 0.073 119.848 119.800 -0.043 0.000 2.123 110 Q HA -0.112 4.226 4.340 -0.002 0.000 0.199 110 Q C 2.317 178.251 176.000 -0.110 0.000 0.966 110 Q CA 1.575 57.324 55.803 -0.091 0.000 0.845 110 Q CB -0.186 28.590 28.738 0.063 0.000 0.907 110 Q HN 0.455 nan 8.270 nan 0.000 0.439 111 L N 0.294 121.479 121.223 -0.063 0.000 2.056 111 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 111 L C 2.274 179.085 176.870 -0.099 0.000 1.078 111 L CA 0.835 55.643 54.840 -0.054 0.000 0.749 111 L CB -0.382 41.666 42.059 -0.017 0.000 0.901 111 L HN 0.240 nan 8.230 nan 0.000 0.433 112 L N -0.617 120.520 121.223 -0.144 0.000 2.043 112 L HA -0.291 4.048 4.340 -0.002 0.000 0.212 112 L C 2.719 179.440 176.870 -0.248 0.000 1.075 112 L CA 1.462 56.192 54.840 -0.184 0.000 0.752 112 L CB -0.452 41.469 42.059 -0.230 0.000 0.891 112 L HN 0.356 nan 8.230 nan 0.000 0.432 113 Q N -0.665 118.936 119.800 -0.332 0.000 2.046 113 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 113 Q C 2.324 178.110 176.000 -0.357 0.000 0.975 113 Q CA 1.410 57.033 55.803 -0.300 0.000 0.836 113 Q CB -0.428 28.165 28.738 -0.241 0.000 0.896 113 Q HN 0.610 nan 8.270 nan 0.000 0.428 114 G N 1.116 109.717 108.800 -0.332 0.000 2.491 114 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 114 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 114 G C 1.393 176.075 174.900 -0.363 0.000 1.180 114 G CA 0.751 45.594 45.100 -0.429 0.000 0.774 114 G HN 0.178 nan 8.290 nan 0.000 0.562 115 L N 0.658 121.735 121.223 -0.243 0.000 1.989 115 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 115 L C 3.493 180.117 176.870 -0.409 0.000 1.071 115 L CA 1.313 55.935 54.840 -0.363 0.000 0.749 115 L CB -0.707 41.203 42.059 -0.249 0.000 0.890 115 L HN 0.342 nan 8.230 nan 0.000 0.431 116 A N -0.168 122.519 122.820 -0.222 0.000 1.948 116 A HA -0.303 4.016 4.320 -0.002 0.000 0.220 116 A C 2.164 179.689 177.584 -0.099 0.000 1.177 116 A CA 1.942 53.913 52.037 -0.110 0.000 0.636 116 A CB -0.900 18.048 19.000 -0.086 0.000 0.815 116 A HN 0.435 nan 8.150 nan 0.000 0.449 117 F N 0.351 120.116 119.950 -0.307 0.000 2.075 117 F HA -0.225 4.301 4.527 -0.002 0.000 0.297 117 F C 2.481 178.215 175.800 -0.109 0.000 1.113 117 F CA 1.912 59.768 58.000 -0.240 0.000 1.218 117 F CB -0.659 38.068 39.000 -0.455 0.000 0.984 117 F HN 0.298 nan 8.300 nan 0.000 0.472 118 C N -0.215 118.927 119.300 -0.263 0.000 2.457 118 C HA -0.128 4.331 4.460 -0.002 0.000 0.278 118 C C 2.629 177.597 174.990 -0.036 0.000 1.309 118 C CA 1.221 60.061 59.018 -0.297 0.000 1.735 118 C CB -1.798 25.533 27.740 -0.683 0.000 1.992 118 C HN 0.544 nan 8.230 nan 0.000 0.493 119 H N 0.880 119.915 119.070 -0.058 0.000 2.423 119 H HA -0.115 4.439 4.556 -0.002 0.000 0.297 119 H C 2.485 177.759 175.328 -0.090 0.000 1.075 119 H CA 1.347 57.394 56.048 -0.002 0.000 1.342 119 H CB 0.033 29.822 29.762 0.046 0.000 1.395 119 H HN 0.596 nan 8.280 nan 0.000 0.530 120 S N 0.501 116.147 115.700 -0.090 0.000 2.399 120 S HA -0.196 4.273 4.470 -0.002 0.000 0.231 120 S C 1.257 175.634 174.600 -0.371 0.000 1.022 120 S CA 1.309 59.358 58.200 -0.251 0.000 0.983 120 S CB -0.390 62.596 63.200 -0.358 0.000 0.803 120 S HN 0.556 nan 8.310 nan 0.000 0.480 121 H N 1.223 120.162 119.070 -0.219 0.000 2.517 121 H HA 0.438 4.992 4.556 -0.002 0.000 0.282 121 H C 0.405 175.681 175.328 -0.086 0.000 1.023 121 H CA -0.033 55.899 56.048 -0.194 0.000 1.169 121 H CB 0.060 29.633 29.762 -0.316 0.000 1.454 121 H HN 0.366 nan 8.280 nan 0.000 0.556 122 R N -1.339 119.186 120.500 0.041 0.000 3.875 122 R HA -0.139 4.200 4.340 -0.002 0.000 0.321 122 R C -0.912 175.455 176.300 0.112 0.000 1.196 122 R CA 0.580 56.716 56.100 0.061 0.000 0.868 122 R CB -2.591 27.727 30.300 0.029 0.000 1.333 122 R HN 0.060 nan 8.270 nan 0.000 0.522 123 V N 2.261 122.279 119.914 0.174 0.000 2.427 123 V HA 0.503 4.622 4.120 -0.002 0.000 0.286 123 V C 0.650 177.025 176.094 0.469 0.000 1.034 123 V CA -0.646 61.799 62.300 0.242 0.000 0.893 123 V CB 1.403 33.348 31.823 0.202 0.000 0.982 123 V HN 0.206 nan 8.190 nan 0.000 0.452 124 L N 2.163 123.629 121.223 0.405 0.000 2.304 124 L HA 0.649 4.988 4.340 -0.002 0.000 0.268 124 L C 1.080 178.070 176.870 0.201 0.000 1.010 124 L CA -0.841 54.276 54.840 0.463 0.000 0.813 124 L CB 1.091 43.306 42.059 0.260 0.000 1.315 124 L HN 0.530 nan 8.230 nan 0.000 0.445 125 H N 0.495 119.419 119.070 -0.244 0.000 2.337 125 H HA 0.172 4.727 4.556 -0.002 0.000 0.311 125 H C 1.112 176.322 175.328 -0.196 0.000 1.054 125 H CA 1.217 56.864 56.048 -0.668 0.000 1.385 125 H CB 0.681 29.787 29.762 -1.093 0.000 1.437 125 H HN 0.729 nan 8.280 nan 0.000 0.553 126 R N -0.341 120.244 120.500 0.142 0.000 3.590 126 R HA -0.169 4.169 4.340 -0.002 0.000 0.463 126 R C -0.659 175.718 176.300 0.129 0.000 0.657 126 R CA 1.397 57.568 56.100 0.117 0.000 1.512 126 R CB -1.430 28.943 30.300 0.122 0.000 2.154 126 R HN 0.433 nan 8.270 nan 0.000 0.409 127 D N 0.432 120.996 120.400 0.273 0.000 2.940 127 D HA 0.278 4.917 4.640 -0.002 0.000 0.366 127 D C -0.276 175.952 176.300 -0.119 0.000 1.446 127 D CA -0.170 53.912 54.000 0.137 0.000 0.780 127 D CB 0.252 41.152 40.800 0.167 0.000 1.206 127 D HN 0.136 nan 8.370 nan 0.000 0.454 128 L N 1.623 122.637 121.223 -0.349 0.000 2.456 128 L HA 0.263 4.602 4.340 -0.002 0.000 0.272 128 L C 0.614 177.252 176.870 -0.386 0.000 1.189 128 L CA 0.479 55.008 54.840 -0.518 0.000 0.846 128 L CB 0.448 42.270 42.059 -0.395 0.000 1.111 128 L HN 0.157 nan 8.230 nan 0.000 0.475 129 K N 1.744 121.858 120.400 -0.476 0.000 2.625 129 K HA 0.306 4.624 4.320 -0.002 0.000 0.284 129 K C -2.892 173.435 176.600 -0.456 0.000 0.984 129 K CA -1.472 54.394 56.287 -0.701 0.000 0.865 129 K CB 1.340 33.592 32.500 -0.414 0.000 1.468 129 K HN -0.038 nan 8.250 nan 0.000 0.407 130 P HA -0.204 nan 4.420 nan 0.000 0.217 130 P C 0.911 178.124 177.300 -0.144 0.000 1.148 130 P CA 1.464 64.445 63.100 -0.199 0.000 0.834 130 P CB 0.174 31.824 31.700 -0.083 0.000 0.783 131 Q N -1.131 118.584 119.800 -0.141 0.000 2.437 131 Q HA -0.111 4.228 4.340 -0.002 0.000 0.210 131 Q C 0.498 176.425 176.000 -0.122 0.000 0.972 131 Q CA 1.033 56.769 55.803 -0.111 0.000 0.903 131 Q CB -0.457 28.223 28.738 -0.097 0.000 0.967 131 Q HN 0.446 nan 8.270 nan 0.000 0.486 132 N N -0.758 117.855 118.700 -0.144 0.000 2.338 132 N HA 0.129 4.868 4.740 -0.002 0.000 0.251 132 N C -0.802 174.626 175.510 -0.136 0.000 1.199 132 N CA -0.014 52.962 53.050 -0.124 0.000 0.879 132 N CB 0.284 38.733 38.487 -0.064 0.000 1.159 132 N HN -0.005 nan 8.380 nan 0.000 0.514 133 L N 1.139 122.269 121.223 -0.155 0.000 2.353 133 L HA 0.506 4.845 4.340 -0.002 0.000 0.270 133 L C -0.808 175.951 176.870 -0.185 0.000 1.003 133 L CA -0.620 54.121 54.840 -0.165 0.000 0.862 133 L CB 1.199 43.155 42.059 -0.173 0.000 1.221 133 L HN 0.023 nan 8.230 nan 0.000 0.430 134 L N 4.811 125.918 121.223 -0.192 0.000 2.334 134 L HA 0.670 5.009 4.340 -0.002 0.000 0.273 134 L C -0.140 176.586 176.870 -0.241 0.000 1.013 134 L CA -0.807 53.909 54.840 -0.206 0.000 0.816 134 L CB 2.226 44.161 42.059 -0.205 0.000 1.278 134 L HN 0.505 nan 8.230 nan 0.000 0.431 135 I N -0.588 119.836 120.570 -0.245 0.000 2.603 135 I HA 0.637 4.806 4.170 -0.002 0.000 0.300 135 I C -0.830 175.185 176.117 -0.170 0.000 1.017 135 I CA -0.679 60.455 61.300 -0.278 0.000 1.098 135 I CB 2.012 39.774 38.000 -0.396 0.000 1.279 135 I HN 0.638 nan 8.210 nan 0.000 0.437 136 N N 1.193 119.818 118.700 -0.126 0.000 2.815 136 N HA 0.353 5.092 4.740 -0.002 0.000 0.315 136 N C 0.506 175.965 175.510 -0.084 0.000 1.320 136 N CA -0.251 52.753 53.050 -0.076 0.000 0.846 136 N CB 0.446 38.914 38.487 -0.031 0.000 1.344 136 N HN 0.714 nan 8.380 nan 0.000 0.593 137 T N -3.474 111.033 114.554 -0.078 0.000 3.160 137 T HA 0.090 4.438 4.350 -0.002 0.000 0.257 137 T C 0.192 174.869 174.700 -0.038 0.000 1.147 137 T CA 0.519 62.574 62.100 -0.075 0.000 1.064 137 T CB -0.261 68.554 68.868 -0.089 0.000 0.949 137 T HN 0.488 nan 8.240 nan 0.000 0.526 138 E N 0.955 121.141 120.200 -0.024 0.000 2.463 138 E HA 0.290 4.639 4.350 -0.002 0.000 0.193 138 E C 1.582 178.187 176.600 0.008 0.000 1.041 138 E CA 0.333 56.729 56.400 -0.007 0.000 0.879 138 E CB 0.002 29.699 29.700 -0.005 0.000 0.997 138 E HN 0.648 nan 8.360 nan 0.000 0.478 139 G N 1.154 109.965 108.800 0.018 0.000 2.157 139 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 139 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 139 G C 0.560 175.548 174.900 0.147 0.000 0.979 139 G CA 0.202 45.343 45.100 0.068 0.000 0.650 139 G HN 0.545 nan 8.290 nan 0.000 0.529 140 A N -0.501 122.361 122.820 0.070 0.000 2.304 140 A HA 0.822 5.141 4.320 -0.002 0.000 0.271 140 A C 0.125 177.679 177.584 -0.050 0.000 1.091 140 A CA 0.311 52.374 52.037 0.044 0.000 0.812 140 A CB 0.879 19.875 19.000 -0.006 0.000 1.056 140 A HN 1.399 nan 8.150 nan 0.000 0.489 141 I N -0.003 120.500 120.570 -0.110 0.000 2.686 141 I HA 0.545 4.714 4.170 -0.002 0.000 0.295 141 I C -1.039 174.989 176.117 -0.148 0.000 1.114 141 I CA -0.613 60.516 61.300 -0.285 0.000 1.038 141 I CB 1.865 39.499 38.000 -0.610 0.000 1.238 141 I HN 0.730 nan 8.210 nan 0.000 0.420 142 K N 6.962 127.276 120.400 -0.144 0.000 2.502 142 K HA 0.511 4.829 4.320 -0.002 0.000 0.257 142 K C -1.706 174.865 176.600 -0.049 0.000 0.938 142 K CA -0.835 55.413 56.287 -0.066 0.000 0.819 142 K CB 2.607 35.076 32.500 -0.050 0.000 1.333 142 K HN 0.393 nan 8.250 nan 0.000 0.434 143 L N 2.207 123.453 121.223 0.039 0.000 2.265 143 L HA 0.402 4.740 4.340 -0.002 0.000 0.288 143 L C 0.121 177.079 176.870 0.146 0.000 1.058 143 L CA -0.239 54.670 54.840 0.115 0.000 0.809 143 L CB 1.326 43.592 42.059 0.346 0.000 1.179 143 L HN 0.734 nan 8.230 nan 0.000 0.429 144 A N 1.774 124.627 122.820 0.053 0.000 2.293 144 A HA 0.551 4.870 4.320 -0.002 0.000 0.302 144 A C 0.240 177.854 177.584 0.051 0.000 1.119 144 A CA -0.367 51.631 52.037 -0.065 0.000 0.823 144 A CB 0.409 19.299 19.000 -0.184 0.000 1.097 144 A HN 0.864 nan 8.150 nan 0.000 0.491 145 D N -1.436 118.893 120.400 -0.117 0.000 3.041 145 D HA -0.163 4.475 4.640 -0.002 0.000 0.220 145 D C -0.420 175.771 176.300 -0.182 0.000 1.157 145 D CA 1.171 55.146 54.000 -0.042 0.000 0.876 145 D CB -2.035 38.773 40.800 0.013 0.000 1.107 145 D HN 0.436 nan 8.370 nan 0.000 0.422 146 F N 0.696 120.567 119.950 -0.133 0.000 2.608 146 F HA 0.341 4.867 4.527 -0.002 0.000 0.380 146 F C 1.974 177.698 175.800 -0.127 0.000 1.083 146 F CA 2.161 60.047 58.000 -0.190 0.000 1.266 146 F CB 0.652 39.686 39.000 0.057 0.000 1.076 146 F HN 0.204 nan 8.300 nan 0.000 0.574 147 G N 3.887 112.673 108.800 -0.025 0.000 2.225 147 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 147 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 147 G C 1.063 175.901 174.900 -0.103 0.000 0.988 147 G CA 0.372 45.489 45.100 0.029 0.000 0.625 147 G HN 0.631 nan 8.290 nan 0.000 0.527 148 L N 0.182 121.337 121.223 -0.114 0.000 2.141 148 L HA 0.124 4.463 4.340 -0.002 0.000 0.209 148 L C 3.228 180.036 176.870 -0.104 0.000 1.094 148 L CA 1.591 56.345 54.840 -0.144 0.000 0.763 148 L CB -0.689 41.458 42.059 0.146 0.000 0.908 148 L HN 0.410 nan 8.230 nan 0.000 0.437 149 A N 0.327 123.158 122.820 0.019 0.000 1.969 149 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 149 A C 2.452 180.062 177.584 0.043 0.000 1.169 149 A CA 1.438 53.549 52.037 0.124 0.000 0.635 149 A CB -0.480 18.603 19.000 0.138 0.000 0.810 149 A HN 0.342 nan 8.150 nan 0.000 0.445 150 R N -0.495 119.987 120.500 -0.029 0.000 2.115 150 R HA 0.022 4.361 4.340 -0.002 0.000 0.226 150 R C 2.199 178.407 176.300 -0.153 0.000 1.100 150 R CA 1.216 57.289 56.100 -0.046 0.000 0.980 150 R CB -0.317 29.966 30.300 -0.027 0.000 0.875 150 R HN 0.420 nan 8.270 nan 0.000 0.445 151 A N 0.042 122.647 122.820 -0.359 0.000 1.873 151 A HA -0.075 4.243 4.320 -0.002 0.000 0.215 151 A C 1.290 178.555 177.584 -0.533 0.000 1.186 151 A CA 1.083 52.741 52.037 -0.633 0.000 0.616 151 A CB -0.243 18.027 19.000 -1.217 0.000 0.823 151 A HN 0.387 nan 8.150 nan 0.000 0.442 152 F N -1.085 118.780 119.950 -0.142 0.000 2.682 152 F HA 0.470 4.996 4.527 -0.002 0.000 0.308 152 F C 1.304 177.120 175.800 0.026 0.000 1.093 152 F CA -0.197 57.712 58.000 -0.151 0.000 1.244 152 F CB -0.409 38.283 39.000 -0.514 0.000 1.052 152 F HN 0.440 nan 8.300 nan 0.000 0.573 153 G N 0.675 109.595 108.800 0.199 0.000 2.758 153 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.686 153 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.686 153 G C -1.205 173.867 174.900 0.287 0.000 1.389 153 G CA -0.810 44.412 45.100 0.205 0.000 0.845 153 G HN 0.058 nan 8.290 nan 0.000 0.572 154 V N 4.053 124.084 119.914 0.196 0.000 2.304 154 V HA 0.517 4.636 4.120 -0.002 0.000 0.278 154 V C -1.043 175.106 176.094 0.092 0.000 1.018 154 V CA -0.642 61.749 62.300 0.153 0.000 0.814 154 V CB 1.114 33.003 31.823 0.110 0.000 1.021 154 V HN 0.876 nan 8.190 nan 0.000 0.440 155 P HA 0.334 nan 4.420 nan 0.000 0.276 155 P C 0.983 178.290 177.300 0.012 0.000 1.252 155 P CA -0.308 62.819 63.100 0.045 0.000 0.802 155 P CB 1.707 33.430 31.700 0.039 0.000 1.035 156 V N -0.073 119.850 119.914 0.014 0.000 2.358 156 V HA -0.082 4.037 4.120 -0.002 0.000 0.246 156 V C 1.186 177.272 176.094 -0.013 0.000 1.047 156 V CA 1.578 63.879 62.300 0.002 0.000 1.035 156 V CB -0.669 31.160 31.823 0.009 0.000 0.658 156 V HN 0.545 nan 8.190 nan 0.000 0.452 157 R N 0.452 120.948 120.500 -0.006 0.000 2.740 157 R HA 0.464 4.803 4.340 -0.002 0.000 0.282 157 R C 0.015 176.285 176.300 -0.050 0.000 0.969 157 R CA -0.213 55.873 56.100 -0.023 0.000 0.918 157 R CB 0.961 31.273 30.300 0.020 0.000 1.175 157 R HN 0.388 nan 8.270 nan 0.000 0.464 158 T N -1.420 113.081 114.554 -0.088 0.000 2.813 158 T HA 0.021 4.370 4.350 -0.002 0.000 0.297 158 T C 1.637 176.259 174.700 -0.131 0.000 1.036 158 T CA -0.263 61.792 62.100 -0.075 0.000 1.044 158 T CB 0.232 69.065 68.868 -0.059 0.000 0.993 158 T HN 0.687 nan 8.240 nan 0.000 0.535 159 Y N 0.473 120.640 120.300 -0.222 0.000 2.283 159 Y HA -0.142 4.407 4.550 -0.002 0.000 0.285 159 Y C 1.968 177.577 175.900 -0.485 0.000 1.176 159 Y CA 1.237 59.179 58.100 -0.264 0.000 1.229 159 Y CB -1.548 36.823 38.460 -0.147 0.000 0.975 159 Y HN 0.690 nan 8.280 nan 0.000 0.537 160 T N -2.912 111.018 114.554 -1.041 0.000 3.107 160 T HA 0.092 4.441 4.350 -0.002 0.000 0.249 160 T C 0.201 174.565 174.700 -0.560 0.000 1.096 160 T CA 0.496 62.064 62.100 -0.888 0.000 1.012 160 T CB -0.430 67.970 68.868 -0.780 0.000 0.977 160 T HN 0.742 nan 8.240 nan 0.000 0.527 161 H N -0.657 118.312 119.070 -0.167 0.000 3.642 161 H HA -0.143 4.412 4.556 -0.002 0.000 0.185 161 H C 0.348 175.619 175.328 -0.095 0.000 0.992 161 H CA 1.023 57.011 56.048 -0.100 0.000 1.216 161 H CB -1.661 28.049 29.762 -0.086 0.000 1.055 161 H HN 0.683 nan 8.280 nan 0.000 0.351 162 E N 2.290 122.438 120.200 -0.086 0.000 2.529 162 E HA 0.224 4.573 4.350 -0.002 0.000 0.259 162 E C 0.124 176.681 176.600 -0.071 0.000 0.966 162 E CA 0.094 56.445 56.400 -0.081 0.000 0.937 162 E CB 0.632 30.265 29.700 -0.112 0.000 0.923 162 E HN 0.150 nan 8.360 nan 0.000 0.468 163 V N 5.605 125.481 119.914 -0.064 0.000 2.529 163 V HA -0.025 4.094 4.120 -0.002 0.000 0.292 163 V C 0.277 176.310 176.094 -0.103 0.000 1.028 163 V CA -0.308 61.951 62.300 -0.067 0.000 1.074 163 V CB 0.915 32.703 31.823 -0.058 0.000 0.958 163 V HN 0.471 nan 8.190 nan 0.000 0.481 164 V N 5.315 125.176 119.914 -0.089 0.000 2.572 164 V HA 0.112 4.231 4.120 -0.002 0.000 0.291 164 V C 0.866 176.886 176.094 -0.124 0.000 1.039 164 V CA -0.322 61.916 62.300 -0.102 0.000 1.055 164 V CB 1.084 32.861 31.823 -0.077 0.000 0.969 164 V HN 1.047 nan 8.190 nan 0.000 0.482 165 T N 5.627 120.071 114.554 -0.184 0.000 2.916 165 T HA 0.265 4.614 4.350 -0.002 0.000 0.303 165 T C 1.062 175.703 174.700 -0.099 0.000 1.025 165 T CA -0.352 61.574 62.100 -0.291 0.000 1.142 165 T CB 0.600 69.218 68.868 -0.417 0.000 0.947 165 T HN 0.451 nan 8.240 nan 0.000 0.544 166 L N 0.355 121.555 121.223 -0.039 0.000 2.567 166 L HA 0.153 4.492 4.340 -0.002 0.000 0.225 166 L C 1.759 178.751 176.870 0.204 0.000 1.119 166 L CA -0.103 54.795 54.840 0.097 0.000 0.871 166 L CB -0.245 41.875 42.059 0.101 0.000 1.036 166 L HN 0.690 nan 8.230 nan 0.000 0.459 167 W N 0.089 121.307 121.300 -0.138 0.000 2.350 167 W HA -0.184 4.476 4.660 0.000 0.000 0.289 167 W C 1.634 177.867 176.519 -0.477 0.000 1.215 167 W CA 0.652 57.763 57.345 -0.390 0.000 1.236 167 W CB -0.960 28.075 29.460 -0.707 0.000 1.130 167 W HN 0.218 nan 8.180 nan 0.000 0.541 168 Y N -0.907 119.615 120.300 0.371 0.000 2.507 168 Y HA 0.264 4.813 4.550 -0.001 0.000 0.254 168 Y C 1.186 177.302 175.900 0.359 0.000 1.171 168 Y CA -0.731 57.570 58.100 0.335 0.000 1.238 168 Y CB -0.507 38.071 38.460 0.196 0.000 1.148 168 Y HN -0.310 nan 8.280 nan 0.000 0.525 169 R N 1.889 122.585 120.500 0.325 0.000 2.347 169 R HA 0.542 4.881 4.340 -0.002 0.000 0.304 169 R C 0.155 176.430 176.300 -0.042 0.000 1.072 169 R CA -0.195 55.992 56.100 0.145 0.000 0.980 169 R CB 0.415 30.743 30.300 0.046 0.000 0.986 169 R HN 0.224 nan 8.270 nan 0.000 0.448 170 A N 6.439 129.081 122.820 -0.297 0.000 2.425 170 A HA 0.230 4.548 4.320 -0.002 0.000 0.242 170 A C -1.596 175.615 177.584 -0.623 0.000 1.077 170 A CA -1.325 50.152 52.037 -0.934 0.000 0.781 170 A CB 0.182 18.865 19.000 -0.528 0.000 1.020 170 A HN 0.764 nan 8.150 nan 0.000 0.494 171 P HA -0.211 nan 4.420 nan 0.000 0.217 171 P C 1.133 178.541 177.300 0.179 0.000 1.150 171 P CA 1.587 64.611 63.100 -0.126 0.000 0.832 171 P CB -0.014 31.768 31.700 0.136 0.000 0.787 172 E N 0.618 120.983 120.200 0.275 0.000 2.160 172 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 172 E C 2.094 178.794 176.600 0.166 0.000 0.991 172 E CA 1.145 57.763 56.400 0.365 0.000 0.810 172 E CB -1.149 28.800 29.700 0.416 0.000 0.742 172 E HN 0.312 nan 8.360 nan 0.000 0.466 173 I N 0.686 121.256 120.570 0.000 0.000 2.333 173 I HA -0.173 3.996 4.170 -0.002 0.000 0.246 173 I C 2.590 178.704 176.117 -0.004 0.000 1.106 173 I CA 0.578 61.839 61.300 -0.066 0.000 1.411 173 I CB -0.148 37.687 38.000 -0.275 0.000 1.082 173 I HN 0.028 nan 8.210 nan 0.000 0.420 174 L N 0.290 121.501 121.223 -0.021 0.000 2.275 174 L HA -0.147 4.191 4.340 -0.002 0.000 0.215 174 L C 1.991 178.891 176.870 0.050 0.000 1.119 174 L CA 1.023 55.857 54.840 -0.011 0.000 0.790 174 L CB -0.234 41.790 42.059 -0.059 0.000 0.919 174 L HN 0.272 nan 8.230 nan 0.000 0.443 175 L N -0.664 120.622 121.223 0.105 0.000 2.611 175 L HA 0.230 4.569 4.340 -0.002 0.000 0.229 175 L C 1.243 178.178 176.870 0.108 0.000 1.137 175 L CA 0.401 55.326 54.840 0.142 0.000 0.901 175 L CB -0.159 41.994 42.059 0.157 0.000 1.098 175 L HN 0.389 nan 8.230 nan 0.000 0.456 176 G N -0.366 108.491 108.800 0.094 0.000 2.130 176 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 176 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 176 G C 0.230 175.177 174.900 0.078 0.000 0.999 176 G CA -0.065 45.081 45.100 0.076 0.000 0.686 176 G HN 0.328 nan 8.290 nan 0.000 0.515 177 C N 0.399 119.777 119.300 0.130 0.000 2.653 177 C HA 0.514 4.973 4.460 -0.002 0.000 0.421 177 C C 2.126 177.155 174.990 0.064 0.000 1.334 177 C CA 0.738 59.835 59.018 0.132 0.000 1.885 177 C CB 0.567 28.449 27.740 0.236 0.000 2.645 177 C HN 0.581 nan 8.230 nan 0.000 0.601 178 K N 2.613 122.920 120.400 -0.155 0.000 2.098 178 K HA 0.038 4.357 4.320 -0.002 0.000 0.203 178 K C -0.467 175.658 176.600 -0.793 0.000 1.051 178 K CA 1.126 57.098 56.287 -0.524 0.000 0.957 178 K CB 0.031 32.019 32.500 -0.855 0.000 0.738 178 K HN 0.759 nan 8.250 nan 0.000 0.447 179 Y N 0.918 121.121 120.300 -0.162 0.000 2.342 179 Y HA 0.223 4.771 4.550 -0.002 0.000 0.338 179 Y C -0.606 175.173 175.900 -0.203 0.000 0.965 179 Y CA -1.327 56.615 58.100 -0.262 0.000 1.159 179 Y CB 0.642 39.038 38.460 -0.107 0.000 1.157 179 Y HN -0.012 nan 8.280 nan 0.000 0.486 180 Y N -0.602 119.787 120.300 0.148 0.000 2.587 180 Y HA 0.862 5.411 4.550 -0.001 0.000 0.337 180 Y C 0.112 176.069 175.900 0.095 0.000 1.065 180 Y CA -1.913 56.257 58.100 0.117 0.000 1.126 180 Y CB 0.807 39.317 38.460 0.083 0.000 1.279 180 Y HN 0.435 nan 8.280 nan 0.000 0.489 181 S N -1.307 114.553 115.700 0.266 0.000 2.776 181 S HA 0.291 4.760 4.470 -0.002 0.000 0.306 181 S C 0.950 175.591 174.600 0.067 0.000 1.114 181 S CA -0.090 58.184 58.200 0.124 0.000 0.973 181 S CB 0.650 63.897 63.200 0.078 0.000 1.250 181 S HN 0.931 nan 8.310 nan 0.000 0.549 182 T N -1.976 112.516 114.554 -0.104 0.000 2.946 182 T HA -0.026 4.323 4.350 -0.002 0.000 0.271 182 T C 1.800 176.422 174.700 -0.130 0.000 1.104 182 T CA 1.047 62.904 62.100 -0.405 0.000 1.114 182 T CB -0.990 67.334 68.868 -0.907 0.000 0.867 182 T HN 0.889 nan 8.240 nan 0.000 0.513 183 A N 1.736 124.566 122.820 0.016 0.000 2.070 183 A HA 0.118 4.436 4.320 -0.002 0.000 0.220 183 A C 2.635 180.316 177.584 0.161 0.000 1.159 183 A CA 1.362 53.462 52.037 0.105 0.000 0.656 183 A CB -0.982 18.078 19.000 0.099 0.000 0.800 183 A HN 0.802 nan 8.150 nan 0.000 0.453 184 V N -2.174 117.819 119.914 0.132 0.000 2.626 184 V HA -0.187 3.932 4.120 -0.002 0.000 0.252 184 V C 1.609 177.827 176.094 0.206 0.000 1.067 184 V CA 2.362 64.736 62.300 0.123 0.000 1.081 184 V CB -0.700 31.123 31.823 0.000 0.000 0.686 184 V HN 0.384 nan 8.190 nan 0.000 0.468 185 D N 0.531 121.067 120.400 0.228 0.000 2.149 185 D HA -0.022 4.617 4.640 -0.002 0.000 0.201 185 D C 2.237 178.693 176.300 0.260 0.000 0.972 185 D CA 1.312 55.468 54.000 0.260 0.000 0.835 185 D CB -0.050 41.001 40.800 0.417 0.000 0.966 185 D HN 0.410 nan 8.370 nan 0.000 0.476 186 I N 0.620 121.362 120.570 0.286 0.000 2.179 186 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 186 I C 2.419 178.685 176.117 0.248 0.000 1.088 186 I CA 0.787 62.228 61.300 0.237 0.000 1.357 186 I CB -1.066 37.067 38.000 0.222 0.000 1.051 186 I HN 0.282 nan 8.210 nan 0.000 0.409 187 W N 2.258 123.620 121.300 0.104 0.000 2.302 187 W HA -0.301 4.358 4.660 -0.002 0.000 0.320 187 W C 2.604 179.212 176.519 0.149 0.000 1.241 187 W CA 2.355 59.764 57.345 0.108 0.000 1.264 187 W CB -0.380 29.133 29.460 0.089 0.000 1.154 187 W HN 0.137 nan 8.180 nan 0.000 0.483 188 S N 1.165 117.117 115.700 0.421 0.000 2.356 188 S HA -0.238 4.231 4.470 -0.002 0.000 0.223 188 S C 1.703 176.402 174.600 0.165 0.000 1.032 188 S CA 1.488 59.885 58.200 0.328 0.000 1.005 188 S CB -1.063 62.285 63.200 0.246 0.000 0.867 188 S HN 0.237 nan 8.310 nan 0.000 0.449 189 L N 2.327 123.619 121.223 0.115 0.000 2.127 189 L HA -0.011 4.328 4.340 -0.002 0.000 0.211 189 L C 2.232 179.168 176.870 0.110 0.000 1.089 189 L CA 1.832 56.720 54.840 0.079 0.000 0.757 189 L CB -1.365 40.738 42.059 0.074 0.000 0.899 189 L HN 0.327 nan 8.230 nan 0.000 0.434 190 G N -1.560 107.283 108.800 0.071 0.000 2.404 190 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.215 190 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.215 190 G C 1.638 176.510 174.900 -0.046 0.000 1.174 190 G CA 0.905 46.030 45.100 0.042 0.000 0.780 190 G HN 0.521 nan 8.290 nan 0.000 0.537 191 C N 0.406 119.636 119.300 -0.118 0.000 2.403 191 C HA -0.033 4.426 4.460 -0.002 0.000 0.277 191 C C 2.794 177.839 174.990 0.092 0.000 1.248 191 C CA 0.571 59.549 59.018 -0.066 0.000 1.762 191 C CB -0.971 26.843 27.740 0.124 0.000 2.014 191 C HN 0.465 nan 8.230 nan 0.000 0.486 192 I N -0.466 120.209 120.570 0.175 0.000 2.500 192 I HA -0.109 4.060 4.170 -0.002 0.000 0.252 192 I C 2.380 178.606 176.117 0.182 0.000 1.142 192 I CA 0.929 62.327 61.300 0.163 0.000 1.451 192 I CB -0.469 37.550 38.000 0.032 0.000 1.093 192 I HN 0.241 nan 8.210 nan 0.000 0.430 193 F N 2.462 122.410 119.950 -0.003 0.000 2.069 193 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 193 F C 2.472 178.237 175.800 -0.058 0.000 1.113 193 F CA 1.478 59.472 58.000 -0.009 0.000 1.214 193 F CB -0.880 38.100 39.000 -0.033 0.000 0.978 193 F HN 0.031 nan 8.300 nan 0.000 0.474 194 A N -0.228 122.452 122.820 -0.234 0.000 1.940 194 A HA -0.248 4.070 4.320 -0.002 0.000 0.219 194 A C 2.300 179.740 177.584 -0.240 0.000 1.176 194 A CA 1.837 53.629 52.037 -0.407 0.000 0.631 194 A CB -1.004 17.720 19.000 -0.460 0.000 0.814 194 A HN 0.610 nan 8.150 nan 0.000 0.446 195 E N -0.715 119.422 120.200 -0.105 0.000 2.072 195 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 195 E C 2.076 178.678 176.600 0.003 0.000 0.982 195 E CA 1.013 57.389 56.400 -0.040 0.000 0.803 195 E CB -0.185 29.557 29.700 0.070 0.000 0.755 195 E HN 0.645 nan 8.360 nan 0.000 0.453 196 M N 0.141 119.782 119.600 0.068 0.000 2.108 196 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 196 M C 2.313 178.641 176.300 0.047 0.000 1.066 196 M CA 1.145 56.506 55.300 0.103 0.000 1.107 196 M CB -0.095 32.634 32.600 0.215 0.000 1.356 196 M HN 0.106 nan 8.290 nan 0.000 0.406 197 V N 0.152 120.062 119.914 -0.007 0.000 2.323 197 V HA -0.201 3.917 4.120 -0.002 0.000 0.244 197 V C 2.583 178.624 176.094 -0.088 0.000 1.041 197 V CA 2.302 64.569 62.300 -0.055 0.000 1.025 197 V CB -1.020 30.701 31.823 -0.170 0.000 0.656 197 V HN 0.622 nan 8.190 nan 0.000 0.451 198 T N -2.411 112.064 114.554 -0.132 0.000 3.055 198 T HA -0.065 4.283 4.350 -0.002 0.000 0.265 198 T C 1.151 175.794 174.700 -0.096 0.000 1.111 198 T CA 0.607 62.628 62.100 -0.131 0.000 1.118 198 T CB -0.186 68.572 68.868 -0.184 0.000 0.909 198 T HN 0.546 nan 8.240 nan 0.000 0.501 199 R N -0.346 120.112 120.500 -0.070 0.000 3.936 199 R HA -0.108 4.231 4.340 -0.002 0.000 0.366 199 R C -0.004 176.261 176.300 -0.058 0.000 1.158 199 R CA 0.667 56.736 56.100 -0.051 0.000 0.969 199 R CB -2.041 28.230 30.300 -0.049 0.000 1.504 199 R HN 0.461 nan 8.270 nan 0.000 0.538 200 R N -0.195 120.253 120.500 -0.087 0.000 2.698 200 R HA 0.631 4.969 4.340 -0.002 0.000 0.275 200 R C -0.794 175.416 176.300 -0.150 0.000 1.001 200 R CA -0.117 55.916 56.100 -0.113 0.000 0.896 200 R CB 1.799 32.008 30.300 -0.151 0.000 1.218 200 R HN 0.173 nan 8.270 nan 0.000 0.462 201 A N 2.546 125.261 122.820 -0.175 0.000 2.498 201 A HA 0.032 4.351 4.320 -0.002 0.000 0.239 201 A C 0.889 178.237 177.584 -0.393 0.000 1.068 201 A CA -0.134 51.758 52.037 -0.241 0.000 0.766 201 A CB 0.283 19.029 19.000 -0.423 0.000 1.003 201 A HN 0.716 nan 8.150 nan 0.000 0.497 202 L N 1.690 122.633 121.223 -0.467 0.000 2.005 202 L HA 0.138 4.476 4.340 -0.002 0.000 0.207 202 L C 0.187 176.571 176.870 -0.810 0.000 1.072 202 L CA 1.936 56.316 54.840 -0.766 0.000 0.744 202 L CB -0.321 41.093 42.059 -1.075 0.000 0.895 202 L HN 0.611 nan 8.230 nan 0.000 0.433 203 F N 0.937 120.666 119.950 -0.368 0.000 2.531 203 F HA 0.392 4.918 4.527 -0.003 0.000 0.333 203 F C -2.070 173.367 175.800 -0.604 0.000 1.292 203 F CA -2.790 54.994 58.000 -0.360 0.000 1.184 203 F CB 0.152 39.043 39.000 -0.181 0.000 1.426 203 F HN 0.036 nan 8.300 nan 0.000 0.559 204 P HA 0.125 nan 4.420 nan 0.000 0.226 204 P C 0.607 177.458 177.300 -0.748 0.000 1.783 204 P CA 0.300 62.405 63.100 -1.660 0.000 0.980 204 P CB 0.242 31.036 31.700 -1.511 0.000 1.967 205 G N 1.856 110.476 108.800 -0.301 0.000 2.527 205 G HA2 0.194 4.153 3.960 -0.002 0.000 0.248 205 G HA3 0.194 4.153 3.960 -0.002 0.000 0.248 205 G C 0.399 175.425 174.900 0.210 0.000 1.231 205 G CA -0.387 44.708 45.100 -0.007 0.000 0.838 205 G HN 0.315 nan 8.290 nan 0.000 0.570 206 D N -1.689 118.773 120.400 0.102 0.000 2.535 206 D HA 0.173 4.812 4.640 -0.002 0.000 0.229 206 D C 0.528 176.854 176.300 0.042 0.000 1.238 206 D CA 0.162 54.233 54.000 0.118 0.000 0.824 206 D CB 0.091 40.956 40.800 0.108 0.000 1.045 206 D HN 0.477 nan 8.370 nan 0.000 0.500 207 S N -1.628 114.073 115.700 0.002 0.000 2.636 207 S HA 0.269 4.738 4.470 -0.002 0.000 0.268 207 S C 0.576 175.131 174.600 -0.076 0.000 1.159 207 S CA -0.826 57.353 58.200 -0.034 0.000 0.815 207 S CB 1.402 64.568 63.200 -0.058 0.000 1.130 207 S HN -0.127 nan 8.310 nan 0.000 0.471 208 E N -0.217 119.928 120.200 -0.091 0.000 2.085 208 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 208 E C 1.486 177.941 176.600 -0.242 0.000 0.994 208 E CA 1.477 57.801 56.400 -0.128 0.000 0.801 208 E CB -0.264 29.380 29.700 -0.093 0.000 0.743 208 E HN 0.517 nan 8.360 nan 0.000 0.453 209 I N 1.349 121.735 120.570 -0.307 0.000 2.584 209 I HA -0.156 4.013 4.170 -0.002 0.000 0.255 209 I C 1.822 177.549 176.117 -0.650 0.000 1.145 209 I CA 1.167 62.112 61.300 -0.592 0.000 1.462 209 I CB -0.033 37.608 38.000 -0.599 0.000 1.102 209 I HN -0.065 nan 8.210 nan 0.000 0.433 210 D N -0.455 119.739 120.400 -0.344 0.000 2.144 210 D HA -0.274 4.365 4.640 -0.002 0.000 0.199 210 D C 2.130 178.312 176.300 -0.198 0.000 0.984 210 D CA 1.268 55.147 54.000 -0.201 0.000 0.834 210 D CB 0.020 40.764 40.800 -0.093 0.000 0.955 210 D HN 0.323 nan 8.370 nan 0.000 0.465 211 Q N -0.447 119.236 119.800 -0.195 0.000 2.020 211 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 211 Q C 2.001 177.819 176.000 -0.303 0.000 0.982 211 Q CA 1.128 56.829 55.803 -0.170 0.000 0.838 211 Q CB -0.495 28.189 28.738 -0.089 0.000 0.899 211 Q HN 0.252 nan 8.270 nan 0.000 0.423 212 L N -0.224 120.737 121.223 -0.437 0.000 2.042 212 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 212 L C 2.248 178.612 176.870 -0.844 0.000 1.076 212 L CA 1.686 56.080 54.840 -0.742 0.000 0.749 212 L CB -1.442 40.016 42.059 -1.002 0.000 0.893 212 L HN 0.307 nan 8.230 nan 0.000 0.432 213 F N 0.255 119.746 119.950 -0.765 0.000 2.234 213 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 213 F C 2.686 178.114 175.800 -0.619 0.000 1.087 213 F CA 0.754 58.371 58.000 -0.638 0.000 1.340 213 F CB -0.886 37.925 39.000 -0.314 0.000 1.031 213 F HN 0.153 nan 8.300 nan 0.000 0.500 214 R N 0.129 120.479 120.500 -0.249 0.000 2.075 214 R HA -0.114 4.224 4.340 -0.002 0.000 0.232 214 R C 2.292 178.435 176.300 -0.262 0.000 1.126 214 R CA 1.386 57.352 56.100 -0.224 0.000 0.963 214 R CB -0.509 29.728 30.300 -0.104 0.000 0.858 214 R HN 0.239 nan 8.270 nan 0.000 0.435 215 I N 0.294 120.574 120.570 -0.482 0.000 2.151 215 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 215 I C 1.927 178.077 176.117 0.055 0.000 1.080 215 I CA 1.350 62.302 61.300 -0.580 0.000 1.339 215 I CB -0.391 37.400 38.000 -0.349 0.000 1.039 215 I HN 0.064 nan 8.210 nan 0.000 0.409 216 F N 1.288 121.196 119.950 -0.070 0.000 2.134 216 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 216 F C 2.720 178.469 175.800 -0.086 0.000 1.097 216 F CA 1.197 59.238 58.000 0.068 0.000 1.264 216 F CB -1.244 37.845 39.000 0.148 0.000 1.001 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.581 119.718 120.500 -0.334 0.000 2.091 217 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 217 R C 2.085 178.323 176.300 -0.103 0.000 1.136 217 R CA 1.967 57.739 56.100 -0.547 0.000 0.959 217 R CB -0.818 29.014 30.300 -0.780 0.000 0.856 217 R HN 0.223 nan 8.270 nan 0.000 0.437 218 T N 0.884 115.450 114.554 0.020 0.000 2.809 218 T HA 0.058 4.407 4.350 -0.002 0.000 0.260 218 T C 1.622 176.433 174.700 0.185 0.000 1.039 218 T CA 0.803 62.970 62.100 0.111 0.000 1.141 218 T CB 0.126 69.141 68.868 0.245 0.000 0.869 218 T HN 0.116 nan 8.240 nan 0.000 0.437 219 L N 0.423 121.800 121.223 0.258 0.000 2.640 219 L HA 0.392 4.731 4.340 -0.002 0.000 0.230 219 L C 1.000 178.113 176.870 0.404 0.000 1.123 219 L CA -0.360 54.672 54.840 0.320 0.000 0.900 219 L CB -0.216 41.978 42.059 0.224 0.000 1.146 219 L HN 0.403 nan 8.230 nan 0.000 0.484 220 G N 0.426 109.439 108.800 0.355 0.000 2.879 220 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.686 220 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.686 220 G C -0.215 174.842 174.900 0.261 0.000 1.115 220 G CA -0.824 44.464 45.100 0.313 0.000 0.770 220 G HN -0.037 nan 8.290 nan 0.000 0.601 221 T N 5.190 119.810 114.554 0.109 0.000 2.867 221 T HA 0.434 4.783 4.350 -0.002 0.000 0.297 221 T C -1.262 173.236 174.700 -0.337 0.000 0.989 221 T CA 0.295 62.201 62.100 -0.323 0.000 1.159 221 T CB 0.976 69.742 68.868 -0.169 0.000 0.928 221 T HN 0.640 nan 8.240 nan 0.000 0.538 222 P HA 0.294 nan 4.420 nan 0.000 0.271 222 P C -0.861 176.314 177.300 -0.208 0.000 1.218 222 P CA -0.337 62.454 63.100 -0.514 0.000 0.780 222 P CB 0.768 31.998 31.700 -0.783 0.000 0.901 223 D N -0.101 120.238 120.400 -0.102 0.000 2.744 223 D HA 0.142 4.781 4.640 -0.002 0.000 0.304 223 D C 0.730 176.988 176.300 -0.071 0.000 1.179 223 D CA -0.593 53.356 54.000 -0.085 0.000 1.024 223 D CB 0.221 40.998 40.800 -0.038 0.000 1.453 223 D HN 0.092 nan 8.370 nan 0.000 0.529 224 E N -0.383 119.762 120.200 -0.092 0.000 2.265 224 E HA -0.056 4.293 4.350 -0.002 0.000 0.196 224 E C 1.954 178.555 176.600 0.002 0.000 0.996 224 E CA 0.630 56.990 56.400 -0.067 0.000 0.832 224 E CB -0.110 29.540 29.700 -0.084 0.000 0.756 224 E HN 0.354 nan 8.360 nan 0.000 0.491 225 V N 1.213 121.134 119.914 0.012 0.000 2.244 225 V HA -0.212 3.907 4.120 -0.002 0.000 0.244 225 V C 2.645 178.777 176.094 0.064 0.000 1.042 225 V CA 1.869 64.189 62.300 0.033 0.000 1.006 225 V CB -0.724 31.117 31.823 0.029 0.000 0.641 225 V HN 0.239 nan 8.190 nan 0.000 0.446 226 V N -4.325 115.645 119.914 0.094 0.000 2.871 226 V HA -0.014 4.105 4.120 -0.002 0.000 0.256 226 V C 0.853 177.079 176.094 0.220 0.000 1.082 226 V CA 0.801 63.187 62.300 0.143 0.000 1.105 226 V CB -0.178 31.763 31.823 0.197 0.000 0.713 226 V HN 0.616 nan 8.190 nan 0.000 0.473 227 W N 2.184 123.473 121.300 -0.019 0.000 2.258 227 W HA 0.587 5.245 4.660 -0.003 0.000 0.287 227 W C -3.343 173.147 176.519 -0.048 0.000 1.024 227 W CA -3.361 53.976 57.345 -0.013 0.000 1.377 227 W CB 0.675 30.118 29.460 -0.028 0.000 1.351 227 W HN 0.099 nan 8.180 nan 0.000 0.334 228 P HA 0.217 nan 4.420 nan 0.000 0.261 228 P C 0.920 178.241 177.300 0.034 0.000 1.183 228 P CA 2.580 65.734 63.100 0.090 0.000 0.761 228 P CB 0.745 32.500 31.700 0.091 0.000 0.785 229 G N 1.888 110.628 108.800 -0.100 0.000 2.234 229 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.235 229 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.235 229 G C 1.045 175.727 174.900 -0.363 0.000 0.997 229 G CA 0.155 45.158 45.100 -0.161 0.000 0.623 229 G HN 0.498 nan 8.290 nan 0.000 0.514 230 V N 2.029 121.580 119.914 -0.604 0.000 2.332 230 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 230 V C 3.097 178.676 176.094 -0.859 0.000 1.055 230 V CA 3.970 65.714 62.300 -0.926 0.000 1.038 230 V CB -0.603 30.560 31.823 -1.101 0.000 0.651 230 V HN 1.100 nan 8.190 nan 0.000 0.450 231 T N -3.422 110.592 114.554 -0.900 0.000 3.051 231 T HA -0.071 4.278 4.350 -0.002 0.000 0.269 231 T C 1.592 175.992 174.700 -0.501 0.000 1.127 231 T CA 1.395 62.804 62.100 -1.153 0.000 1.107 231 T CB -0.260 68.184 68.868 -0.707 0.000 0.898 231 T HN 0.424 nan 8.240 nan 0.000 0.517 232 S N 0.681 116.174 115.700 -0.344 0.000 2.577 232 S HA 0.409 4.878 4.470 -0.002 0.000 0.219 232 S C 0.555 175.087 174.600 -0.114 0.000 0.962 232 S CA -0.328 57.770 58.200 -0.169 0.000 0.921 232 S CB -0.331 62.791 63.200 -0.130 0.000 0.789 232 S HN 0.523 nan 8.310 nan 0.000 0.497 233 M N 1.641 121.158 119.600 -0.138 0.000 2.255 233 M HA 0.207 4.686 4.480 -0.002 0.000 0.336 233 M C -1.650 174.667 176.300 0.028 0.000 1.135 233 M CA -2.107 53.160 55.300 -0.056 0.000 1.145 233 M CB 0.319 32.858 32.600 -0.102 0.000 1.473 233 M HN -0.141 nan 8.290 nan 0.000 0.462 234 P HA -0.187 nan 4.420 nan 0.000 0.216 234 P C 0.067 177.400 177.300 0.054 0.000 1.157 234 P CA 1.500 64.621 63.100 0.035 0.000 0.880 234 P CB 0.154 31.871 31.700 0.029 0.000 0.791 235 D N -3.129 117.326 120.400 0.091 0.000 2.424 235 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 235 D C 0.059 176.455 176.300 0.160 0.000 1.150 235 D CA -0.269 53.794 54.000 0.106 0.000 0.831 235 D CB -0.416 40.453 40.800 0.114 0.000 0.981 235 D HN 0.239 nan 8.370 nan 0.000 0.500 236 Y N 2.227 122.535 120.300 0.013 0.000 2.309 236 Y HA 0.194 4.743 4.550 -0.002 0.000 0.327 236 Y C -0.122 175.538 175.900 -0.400 0.000 1.172 236 Y CA -0.159 57.907 58.100 -0.057 0.000 1.280 236 Y CB 0.622 39.033 38.460 -0.081 0.000 1.234 236 Y HN -0.352 nan 8.280 nan 0.000 0.512 237 K N 7.235 126.499 120.400 -1.894 0.000 2.397 237 K HA 0.270 4.588 4.320 -0.002 0.000 0.253 237 K C -2.424 173.352 176.600 -1.375 0.000 0.932 237 K CA -1.904 53.620 56.287 -1.272 0.000 0.795 237 K CB 1.735 33.702 32.500 -0.889 0.000 1.159 237 K HN 0.390 nan 8.250 nan 0.000 0.424 238 P HA -0.191 nan 4.420 nan 0.000 0.218 238 P C 0.957 178.112 177.300 -0.242 0.000 1.146 238 P CA 1.313 64.278 63.100 -0.226 0.000 0.813 238 P CB 0.212 31.873 31.700 -0.065 0.000 0.778 239 S N -2.537 112.996 115.700 -0.280 0.000 2.660 239 S HA 0.016 4.485 4.470 -0.002 0.000 0.223 239 S C 0.481 175.067 174.600 -0.024 0.000 0.963 239 S CA -0.288 57.830 58.200 -0.136 0.000 0.932 239 S CB -1.220 61.927 63.200 -0.087 0.000 0.775 239 S HN -0.149 nan 8.310 nan 0.000 0.531 240 F N 3.471 123.376 119.950 -0.075 0.000 2.607 240 F HA 0.343 4.869 4.527 -0.002 0.000 0.374 240 F C -1.966 173.736 175.800 -0.164 0.000 1.104 240 F CA -2.673 55.347 58.000 0.034 0.000 1.296 240 F CB -0.742 38.365 39.000 0.178 0.000 1.085 240 F HN 0.054 nan 8.300 nan 0.000 0.584 241 P HA -0.028 nan 4.420 nan 0.000 0.266 241 P C -0.667 176.304 177.300 -0.549 0.000 1.193 241 P CA 0.068 62.780 63.100 -0.647 0.000 0.770 241 P CB 0.427 31.285 31.700 -1.404 0.000 0.836 242 K N 2.845 122.955 120.400 -0.483 0.000 2.354 242 K HA 0.228 4.547 4.320 -0.002 0.000 0.257 242 K C -0.482 175.971 176.600 -0.244 0.000 1.062 242 K CA -0.067 56.082 56.287 -0.230 0.000 0.971 242 K CB 0.583 33.004 32.500 -0.130 0.000 1.305 242 K HN 0.534 nan 8.250 nan 0.000 0.449 243 W N 0.931 122.219 121.300 -0.020 0.000 2.381 243 W HA 0.385 5.042 4.660 -0.005 0.000 0.329 243 W C 0.451 176.990 176.519 0.033 0.000 1.157 243 W CA -0.926 56.425 57.345 0.010 0.000 1.240 243 W CB 1.311 30.794 29.460 0.038 0.000 1.199 243 W HN 0.407 nan 8.180 nan 0.000 0.579 244 A N 3.348 126.334 122.820 0.277 0.000 2.327 244 A HA 0.412 4.730 4.320 -0.002 0.000 0.283 244 A C 0.303 178.009 177.584 0.203 0.000 1.127 244 A CA -0.579 51.572 52.037 0.191 0.000 0.810 244 A CB 0.392 19.472 19.000 0.134 0.000 1.066 244 A HN 0.709 nan 8.150 nan 0.000 0.492 245 R N 1.208 121.819 120.500 0.186 0.000 2.679 245 R HA 0.129 4.468 4.340 -0.002 0.000 0.268 245 R C -0.136 176.256 176.300 0.155 0.000 1.044 245 R CA 0.312 56.528 56.100 0.193 0.000 1.105 245 R CB 0.320 30.738 30.300 0.197 0.000 0.989 245 R HN 0.841 nan 8.270 nan 0.000 0.447 246 Q N 1.866 121.756 119.800 0.150 0.000 2.204 246 Q HA 0.239 4.578 4.340 -0.002 0.000 0.254 246 Q C -0.875 175.220 176.000 0.159 0.000 0.981 246 Q CA -1.000 54.871 55.803 0.113 0.000 0.897 246 Q CB 1.338 30.110 28.738 0.056 0.000 1.273 246 Q HN 0.585 nan 8.270 nan 0.000 0.464 247 D N 0.356 120.830 120.400 0.124 0.000 2.304 247 D HA 0.077 4.716 4.640 -0.002 0.000 0.247 247 D C 0.459 176.877 176.300 0.197 0.000 1.089 247 D CA -0.134 53.968 54.000 0.170 0.000 0.910 247 D CB 0.654 41.511 40.800 0.096 0.000 1.199 247 D HN 0.375 nan 8.370 nan 0.000 0.426 248 F N 0.991 120.910 119.950 -0.051 0.000 2.365 248 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 248 F C 2.637 178.377 175.800 -0.100 0.000 1.090 248 F CA 0.584 58.527 58.000 -0.094 0.000 1.408 248 F CB -0.613 38.320 39.000 -0.111 0.000 1.060 248 F HN 0.284 nan 8.300 nan 0.000 0.534 249 S N -0.512 115.240 115.700 0.086 0.000 2.419 249 S HA -0.260 4.209 4.470 -0.002 0.000 0.235 249 S C 2.061 176.636 174.600 -0.042 0.000 1.019 249 S CA 1.339 59.544 58.200 0.009 0.000 0.982 249 S CB -0.533 62.679 63.200 0.020 0.000 0.789 249 S HN 0.475 nan 8.310 nan 0.000 0.490 250 K N 0.697 121.068 120.400 -0.047 0.000 2.186 250 K HA 0.106 4.425 4.320 -0.002 0.000 0.202 250 K C 1.815 178.325 176.600 -0.149 0.000 1.052 250 K CA 0.877 57.117 56.287 -0.078 0.000 0.965 250 K CB -0.039 32.430 32.500 -0.051 0.000 0.746 250 K HN 0.350 nan 8.250 nan 0.000 0.457 251 V N 0.900 120.672 119.914 -0.236 0.000 2.407 251 V HA -0.108 4.010 4.120 -0.002 0.000 0.245 251 V C 1.434 177.310 176.094 -0.363 0.000 1.041 251 V CA 1.334 63.414 62.300 -0.366 0.000 1.040 251 V CB 0.395 31.847 31.823 -0.617 0.000 0.671 251 V HN 0.305 nan 8.190 nan 0.000 0.455 252 V N -1.898 117.811 119.914 -0.340 0.000 2.647 252 V HA 0.470 4.589 4.120 -0.002 0.000 0.305 252 V C -2.597 173.372 176.094 -0.208 0.000 1.162 252 V CA -1.883 60.229 62.300 -0.314 0.000 1.248 252 V CB 0.214 31.782 31.823 -0.426 0.000 1.508 252 V HN 0.289 nan 8.190 nan 0.000 0.647 253 P HA 0.352 nan 4.420 nan 0.000 0.275 253 P C -2.396 174.844 177.300 -0.100 0.000 1.228 253 P CA -1.099 61.938 63.100 -0.104 0.000 0.786 253 P CB 0.981 32.632 31.700 -0.083 0.000 0.927 254 P HA 0.211 nan 4.420 nan 0.000 0.240 254 P C -0.157 177.120 177.300 -0.038 0.000 1.854 254 P CA -0.619 62.452 63.100 -0.048 0.000 1.081 254 P CB -0.029 31.653 31.700 -0.030 0.000 1.646 255 L N 2.294 123.473 121.223 -0.073 0.000 2.490 255 L HA 0.097 4.436 4.340 -0.002 0.000 0.274 255 L C 0.526 177.387 176.870 -0.015 0.000 1.201 255 L CA 0.312 55.117 54.840 -0.058 0.000 0.869 255 L CB -0.107 41.843 42.059 -0.182 0.000 1.123 255 L HN 0.116 nan 8.230 nan 0.000 0.484 256 D N 1.897 122.327 120.400 0.050 0.000 2.384 256 D HA 0.015 4.654 4.640 -0.002 0.000 0.244 256 D C 0.824 177.153 176.300 0.047 0.000 1.251 256 D CA -0.133 53.905 54.000 0.063 0.000 0.961 256 D CB 0.442 41.309 40.800 0.112 0.000 1.116 256 D HN 0.618 nan 8.370 nan 0.000 0.484 257 E N -0.507 119.725 120.200 0.054 0.000 2.085 257 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 257 E C 1.255 177.897 176.600 0.070 0.000 0.994 257 E CA 1.631 58.059 56.400 0.048 0.000 0.801 257 E CB -0.221 29.506 29.700 0.046 0.000 0.743 257 E HN 0.474 nan 8.360 nan 0.000 0.453 258 D N -0.965 119.517 120.400 0.137 0.000 2.097 258 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 258 D C 1.902 178.210 176.300 0.013 0.000 0.989 258 D CA 1.441 55.584 54.000 0.239 0.000 0.827 258 D CB -0.655 40.376 40.800 0.384 0.000 0.966 258 D HN 0.369 nan 8.370 nan 0.000 0.456 259 G N 1.154 109.864 108.800 -0.150 0.000 2.446 259 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 259 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 259 G C 1.729 176.429 174.900 -0.333 0.000 1.168 259 G CA 0.536 45.252 45.100 -0.641 0.000 0.771 259 G HN 0.234 nan 8.290 nan 0.000 0.551 260 R N 0.166 120.571 120.500 -0.159 0.000 2.081 260 R HA -0.021 4.317 4.340 -0.002 0.000 0.235 260 R C 2.901 179.144 176.300 -0.096 0.000 1.131 260 R CA 1.249 57.314 56.100 -0.058 0.000 0.960 260 R CB -0.588 29.725 30.300 0.022 0.000 0.856 260 R HN 0.395 nan 8.270 nan 0.000 0.436 261 S N 1.159 116.810 115.700 -0.081 0.000 2.353 261 S HA -0.135 4.334 4.470 -0.002 0.000 0.222 261 S C 1.894 176.408 174.600 -0.144 0.000 1.035 261 S CA 1.060 59.230 58.200 -0.050 0.000 1.025 261 S CB -0.225 63.061 63.200 0.142 0.000 0.902 261 S HN 0.299 nan 8.310 nan 0.000 0.440 262 L N 0.627 121.613 121.223 -0.396 0.000 1.989 262 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 262 L C 2.510 179.257 176.870 -0.205 0.000 1.071 262 L CA 1.908 56.408 54.840 -0.567 0.000 0.749 262 L CB -0.613 40.947 42.059 -0.832 0.000 0.890 262 L HN 0.421 nan 8.230 nan 0.000 0.431 263 L N -0.264 120.918 121.223 -0.068 0.000 2.021 263 L HA -0.293 4.046 4.340 -0.002 0.000 0.215 263 L C 2.783 179.630 176.870 -0.039 0.000 1.074 263 L CA 2.264 57.115 54.840 0.019 0.000 0.760 263 L CB -0.858 41.164 42.059 -0.061 0.000 0.889 263 L HN 0.289 nan 8.230 nan 0.000 0.433 264 S N -1.156 114.427 115.700 -0.194 0.000 2.365 264 S HA -0.296 4.173 4.470 -0.002 0.000 0.225 264 S C 1.905 176.157 174.600 -0.579 0.000 1.039 264 S CA 1.931 59.815 58.200 -0.526 0.000 1.033 264 S CB -0.255 62.549 63.200 -0.661 0.000 0.887 264 S HN 0.719 nan 8.310 nan 0.000 0.447 265 Q N -0.411 119.123 119.800 -0.443 0.000 2.297 265 Q HA 0.080 4.419 4.340 -0.002 0.000 0.204 265 Q C 2.137 177.996 176.000 -0.236 0.000 0.962 265 Q CA 1.020 56.543 55.803 -0.466 0.000 0.879 265 Q CB -0.167 28.508 28.738 -0.105 0.000 0.947 265 Q HN 0.602 nan 8.270 nan 0.000 0.462 266 M N -0.054 119.465 119.600 -0.135 0.000 2.419 266 M HA -0.027 4.452 4.480 -0.002 0.000 0.264 266 M C 1.248 177.530 176.300 -0.031 0.000 1.082 266 M CA 0.995 56.282 55.300 -0.022 0.000 1.119 266 M CB 0.309 32.916 32.600 0.012 0.000 1.398 266 M HN 0.141 nan 8.290 nan 0.000 0.453 267 L N -1.281 119.855 121.223 -0.144 0.000 2.700 267 L HA 0.185 4.524 4.340 -0.002 0.000 0.234 267 L C 0.020 176.915 176.870 0.043 0.000 1.156 267 L CA -0.362 54.372 54.840 -0.177 0.000 0.946 267 L CB -0.660 41.242 42.059 -0.263 0.000 1.216 267 L HN 0.226 nan 8.230 nan 0.000 0.493 268 H N -1.353 117.758 119.070 0.068 0.000 3.001 268 H HA -0.094 4.460 4.556 -0.002 0.000 0.334 268 H C 0.543 175.878 175.328 0.011 0.000 1.034 268 H CA 0.001 56.068 56.048 0.031 0.000 1.420 268 H CB 0.876 30.645 29.762 0.012 0.000 1.405 268 H HN 0.014 nan 8.280 nan 0.000 0.593 269 Y N 0.635 120.989 120.300 0.091 0.000 2.133 269 Y HA -0.184 4.364 4.550 -0.003 0.000 0.287 269 Y C 1.433 176.651 175.900 -1.136 0.000 1.134 269 Y CA 1.370 59.256 58.100 -0.356 0.000 1.133 269 Y CB -0.020 38.366 38.460 -0.124 0.000 0.987 269 Y HN 0.647 nan 8.280 nan 0.000 0.502 270 D N 0.832 120.805 120.400 -0.711 0.000 2.358 270 D HA 0.018 4.656 4.640 -0.002 0.000 0.258 270 D C -1.978 174.107 176.300 -0.359 0.000 1.223 270 D CA -1.893 51.612 54.000 -0.825 0.000 0.886 270 D CB 1.249 41.872 40.800 -0.294 0.000 1.120 270 D HN 0.055 nan 8.370 nan 0.000 0.482 271 P HA -0.094 nan 4.420 nan 0.000 0.220 271 P C 0.995 178.305 177.300 0.017 0.000 1.148 271 P CA 0.754 63.820 63.100 -0.057 0.000 0.803 271 P CB 0.274 31.988 31.700 0.023 0.000 0.782 272 N N -0.288 118.424 118.700 0.021 0.000 2.309 272 N HA -0.112 4.627 4.740 -0.002 0.000 0.182 272 N C 1.399 176.930 175.510 0.036 0.000 1.018 272 N CA 1.163 54.238 53.050 0.042 0.000 0.876 272 N CB -0.185 38.334 38.487 0.053 0.000 0.972 272 N HN 0.040 nan 8.380 nan 0.000 0.434 273 K N -0.388 120.019 120.400 0.012 0.000 2.323 273 K HA 0.101 4.420 4.320 -0.002 0.000 0.197 273 K C 0.401 177.080 176.600 0.133 0.000 1.043 273 K CA -0.143 56.155 56.287 0.018 0.000 0.997 273 K CB 0.250 32.686 32.500 -0.107 0.000 0.807 273 K HN 0.042 nan 8.250 nan 0.000 0.497 274 R N 2.231 122.822 120.500 0.152 0.000 2.537 274 R HA 0.010 4.349 4.340 -0.002 0.000 0.281 274 R C -0.006 176.393 176.300 0.165 0.000 0.988 274 R CA 0.018 56.242 56.100 0.206 0.000 1.077 274 R CB 0.082 30.480 30.300 0.162 0.000 0.932 274 R HN 0.160 nan 8.270 nan 0.000 0.409 275 I N 3.736 124.402 120.570 0.159 0.000 2.880 275 I HA -0.144 4.025 4.170 -0.002 0.000 0.296 275 I C 0.511 176.708 176.117 0.134 0.000 1.220 275 I CA 0.621 62.004 61.300 0.139 0.000 1.435 275 I CB 0.614 38.692 38.000 0.130 0.000 1.339 275 I HN 0.823 nan 8.210 nan 0.000 0.583 276 S N 5.917 121.692 115.700 0.126 0.000 2.634 276 S HA 0.393 4.862 4.470 -0.002 0.000 0.261 276 S C 1.014 175.696 174.600 0.135 0.000 1.271 276 S CA -0.197 58.082 58.200 0.132 0.000 0.985 276 S CB 1.542 64.808 63.200 0.109 0.000 0.968 276 S HN 0.793 nan 8.310 nan 0.000 0.568 277 A N 0.808 123.716 122.820 0.147 0.000 1.897 277 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 277 A C 2.183 179.796 177.584 0.048 0.000 1.181 277 A CA 1.512 53.603 52.037 0.091 0.000 0.620 277 A CB -0.959 18.077 19.000 0.060 0.000 0.821 277 A HN 0.916 nan 8.150 nan 0.000 0.443 278 K N -0.282 120.149 120.400 0.053 0.000 2.001 278 K HA -0.187 4.132 4.320 -0.002 0.000 0.214 278 K C 2.200 178.842 176.600 0.071 0.000 1.050 278 K CA 1.517 57.827 56.287 0.040 0.000 0.934 278 K CB -0.362 32.163 32.500 0.042 0.000 0.718 278 K HN 0.381 nan 8.250 nan 0.000 0.443 279 A N 0.784 123.661 122.820 0.095 0.000 1.940 279 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 279 A C 2.273 179.966 177.584 0.181 0.000 1.176 279 A CA 1.965 54.077 52.037 0.126 0.000 0.631 279 A CB -0.778 18.296 19.000 0.123 0.000 0.814 279 A HN 0.508 nan 8.150 nan 0.000 0.446 280 A N -0.268 122.661 122.820 0.181 0.000 1.940 280 A HA -0.075 4.243 4.320 -0.002 0.000 0.219 280 A C 2.101 179.900 177.584 0.359 0.000 1.176 280 A CA 1.522 53.718 52.037 0.265 0.000 0.631 280 A CB -0.592 18.532 19.000 0.206 0.000 0.814 280 A HN 0.488 nan 8.150 nan 0.000 0.446 281 L N -1.052 120.271 121.223 0.167 0.000 2.191 281 L HA -0.143 4.195 4.340 -0.002 0.000 0.212 281 L C 2.726 179.776 176.870 0.300 0.000 1.103 281 L CA 0.850 55.740 54.840 0.084 0.000 0.769 281 L CB -0.273 41.737 42.059 -0.083 0.000 0.908 281 L HN 0.433 nan 8.230 nan 0.000 0.438 282 A N -2.287 120.698 122.820 0.274 0.000 2.218 282 A HA -0.061 4.258 4.320 -0.002 0.000 0.209 282 A C 0.999 178.763 177.584 0.299 0.000 1.168 282 A CA -0.094 52.093 52.037 0.250 0.000 0.804 282 A CB -0.594 18.498 19.000 0.153 0.000 0.834 282 A HN 0.310 nan 8.150 nan 0.000 0.482 283 H N 0.641 119.907 119.070 0.326 0.000 2.972 283 H HA 0.050 4.605 4.556 -0.002 0.000 0.343 283 H C -1.723 173.732 175.328 0.212 0.000 1.054 283 H CA -0.884 55.311 56.048 0.246 0.000 1.412 283 H CB 1.036 30.942 29.762 0.239 0.000 1.385 283 H HN 0.012 nan 8.280 nan 0.000 0.600 284 P HA -0.173 nan 4.420 nan 0.000 0.222 284 P C 1.293 178.703 177.300 0.184 0.000 1.142 284 P CA 0.852 63.977 63.100 0.042 0.000 0.788 284 P CB -0.221 31.436 31.700 -0.071 0.000 0.767 285 F N -0.680 119.383 119.950 0.189 0.000 2.269 285 F HA -0.106 4.420 4.527 -0.002 0.000 0.301 285 F C 1.364 176.964 175.800 -0.333 0.000 1.082 285 F CA 1.261 59.174 58.000 -0.144 0.000 1.360 285 F CB -0.534 38.206 39.000 -0.434 0.000 1.041 285 F HN -0.180 nan 8.300 nan 0.000 0.512 286 F N 0.050 120.062 119.950 0.103 0.000 2.732 286 F HA 0.087 4.613 4.527 -0.002 0.000 0.303 286 F C 2.012 177.709 175.800 -0.172 0.000 1.110 286 F CA -0.097 57.826 58.000 -0.128 0.000 1.355 286 F CB -0.662 38.343 39.000 0.009 0.000 1.081 286 F HN -0.039 nan 8.300 nan 0.000 0.565 287 Q N 0.465 120.275 119.800 0.018 0.000 2.135 287 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 287 Q C 0.940 176.900 176.000 -0.067 0.000 0.981 287 Q CA 1.581 57.381 55.803 -0.005 0.000 0.856 287 Q CB -0.520 28.219 28.738 0.001 0.000 0.902 287 Q HN 0.508 nan 8.270 nan 0.000 0.425 288 D N 0.070 120.401 120.400 -0.116 0.000 2.587 288 D HA 0.070 4.709 4.640 -0.002 0.000 0.233 288 D C 0.165 176.356 176.300 -0.182 0.000 1.213 288 D CA -0.361 53.558 54.000 -0.134 0.000 0.827 288 D CB -0.232 40.496 40.800 -0.120 0.000 1.006 288 D HN -0.147 nan 8.370 nan 0.000 0.490 289 V N 1.165 120.944 119.914 -0.226 0.000 2.811 289 V HA 0.437 4.556 4.120 -0.002 0.000 0.302 289 V C 0.355 176.311 176.094 -0.230 0.000 1.063 289 V CA 0.626 62.756 62.300 -0.283 0.000 1.088 289 V CB 1.086 32.596 31.823 -0.522 0.000 0.982 289 V HN 0.640 nan 8.190 nan 0.000 0.485 290 T N 3.012 117.463 114.554 -0.170 0.000 2.812 290 T HA 0.466 4.815 4.350 -0.002 0.000 0.294 290 T C -0.696 173.960 174.700 -0.074 0.000 1.159 290 T CA -0.880 61.154 62.100 -0.110 0.000 1.008 290 T CB 1.665 70.482 68.868 -0.085 0.000 1.289 290 T HN 0.612 nan 8.240 nan 0.000 0.514 291 K N 1.955 122.330 120.400 -0.042 0.000 2.533 291 K HA 0.418 4.737 4.320 -0.002 0.000 0.207 291 K C -2.559 174.025 176.600 -0.027 0.000 1.052 291 K CA -1.725 54.553 56.287 -0.017 0.000 1.030 291 K CB 0.191 32.699 32.500 0.014 0.000 1.522 291 K HN 0.425 nan 8.250 nan 0.000 0.543 292 P HA -0.025 nan 4.420 nan 0.000 0.272 292 P C -0.656 176.623 177.300 -0.034 0.000 1.223 292 P CA -0.650 62.424 63.100 -0.042 0.000 0.784 292 P CB 0.868 32.532 31.700 -0.059 0.000 0.923 293 V N 1.371 121.280 119.914 -0.008 0.000 2.461 293 V HA 0.468 4.586 4.120 -0.002 0.000 0.275 293 V C -2.189 173.918 176.094 0.022 0.000 1.047 293 V CA -1.737 60.566 62.300 0.004 0.000 0.955 293 V CB 0.418 32.253 31.823 0.020 0.000 0.988 293 V HN 0.462 nan 8.190 nan 0.000 0.471 294 P HA 0.231 nan 4.420 nan 0.000 0.280 294 P C -0.792 176.569 177.300 0.101 0.000 1.244 294 P CA -0.092 63.059 63.100 0.086 0.000 0.784 294 P CB 0.582 32.265 31.700 -0.028 0.000 0.913 295 H N 3.228 122.354 119.070 0.094 0.000 2.899 295 H HA 0.277 4.831 4.556 -0.002 0.000 0.303 295 H C -0.578 174.832 175.328 0.137 0.000 1.042 295 H CA 0.251 56.349 56.048 0.084 0.000 1.479 295 H CB -0.145 29.660 29.762 0.072 0.000 1.493 295 H HN 0.247 nan 8.280 nan 0.000 0.534 296 L N 5.401 126.388 121.223 -0.394 0.000 2.334 296 L HA 0.478 4.816 4.340 -0.002 0.000 0.276 296 L C 0.187 176.846 176.870 -0.352 0.000 1.014 296 L CA -1.262 53.451 54.840 -0.211 0.000 0.815 296 L CB 1.608 43.584 42.059 -0.139 0.000 1.268 296 L HN 0.508 nan 8.230 nan 0.000 0.428 297 R N 3.372 123.802 120.500 -0.116 0.000 2.215 297 R HA 0.555 4.894 4.340 -0.002 0.000 0.337 297 R C -0.619 175.676 176.300 -0.007 0.000 1.010 297 R CA -0.325 55.742 56.100 -0.055 0.000 0.871 297 R CB 0.413 30.732 30.300 0.032 0.000 1.134 297 R HN 0.544 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.208 121.223 -0.026 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.851 54.840 0.019 0.000 0.813 298 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502