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 1x0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.226 177.300 -0.123 0.000 1.155 2 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 3 G N -0.552 108.155 108.800 -0.156 0.000 2.695 3 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 3 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 3 G C -1.358 173.478 174.900 -0.106 0.000 1.410 3 G CA -0.510 44.504 45.100 -0.142 0.000 0.844 3 G HN 0.630 nan 8.290 nan 0.000 0.478 4 S N -0.352 115.311 115.700 -0.063 0.000 2.457 4 S HA 0.696 5.165 4.470 -0.000 0.000 0.289 4 S C 0.071 174.678 174.600 0.012 0.000 1.163 4 S CA -0.696 57.489 58.200 -0.025 0.000 1.078 4 S CB -0.056 63.134 63.200 -0.017 0.000 0.987 4 S HN 0.970 nan 8.310 nan 0.000 0.482 5 I N 1.229 121.824 120.570 0.043 0.000 2.785 5 I HA 0.697 4.866 4.170 -0.000 0.000 0.302 5 I C -2.828 173.370 176.117 0.135 0.000 1.069 5 I CA -3.032 58.351 61.300 0.138 0.000 1.045 5 I CB 1.446 39.557 38.000 0.186 0.000 1.236 5 I HN 0.356 nan 8.210 nan 0.000 0.429 6 P HA 0.402 nan 4.420 nan 0.000 0.273 6 P C -1.081 176.320 177.300 0.167 0.000 1.250 6 P CA -0.258 62.913 63.100 0.120 0.000 0.793 6 P CB 0.557 32.314 31.700 0.094 0.000 1.011 7 L N -0.094 121.198 121.223 0.114 0.000 2.333 7 L HA 0.476 4.815 4.340 -0.000 0.000 0.263 7 L C 0.278 177.205 176.870 0.095 0.000 1.014 7 L CA -1.227 53.674 54.840 0.102 0.000 0.820 7 L CB 1.329 43.424 42.059 0.060 0.000 1.352 7 L HN 0.248 nan 8.230 nan 0.000 0.421 8 I N 1.661 122.278 120.570 0.079 0.000 2.752 8 I HA 0.017 4.187 4.170 -0.000 0.000 0.289 8 I C 1.296 177.436 176.117 0.038 0.000 1.197 8 I CA 1.637 62.971 61.300 0.057 0.000 1.432 8 I CB 0.389 38.412 38.000 0.039 0.000 1.359 8 I HN 0.973 nan 8.210 nan 0.000 0.571 9 G N 4.223 113.038 108.800 0.026 0.000 2.258 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 9 G C 0.205 175.113 174.900 0.014 0.000 1.006 9 G CA -0.351 44.756 45.100 0.012 0.000 0.620 9 G HN 0.599 nan 8.290 nan 0.000 0.511 10 E N 0.671 120.889 120.200 0.029 0.000 2.319 10 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 10 E C 0.607 177.227 176.600 0.033 0.000 1.050 10 E CA -0.805 55.610 56.400 0.026 0.000 0.878 10 E CB 0.710 30.427 29.700 0.028 0.000 1.066 10 E HN 0.204 nan 8.360 nan 0.000 0.406 11 R N 1.858 122.375 120.500 0.030 0.000 2.590 11 R HA 0.048 4.388 4.340 -0.000 0.000 0.274 11 R C -0.348 176.006 176.300 0.090 0.000 1.061 11 R CA -0.110 56.025 56.100 0.057 0.000 1.081 11 R CB 0.299 30.630 30.300 0.052 0.000 0.984 11 R HN 0.415 nan 8.270 nan 0.000 0.448 12 F N 5.695 125.646 119.950 0.002 0.000 2.572 12 F HA 0.129 4.656 4.527 -0.000 0.000 0.370 12 F C -1.674 174.134 175.800 0.015 0.000 1.103 12 F CA -1.483 56.519 58.000 0.003 0.000 1.286 12 F CB 0.459 39.494 39.000 0.058 0.000 1.105 12 F HN 0.431 nan 8.300 nan 0.000 0.583 13 P HA -0.062 nan 4.420 nan 0.000 0.261 13 P C -0.537 176.740 177.300 -0.039 0.000 1.183 13 P CA 0.405 63.324 63.100 -0.301 0.000 0.761 13 P CB 0.391 31.807 31.700 -0.474 0.000 0.785 17 V N -1.283 118.615 119.914 -0.027 0.000 2.925 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 17 V C -0.364 175.705 176.094 -0.041 0.000 1.104 17 V CA -0.695 61.591 62.300 -0.023 0.000 0.954 17 V CB 1.940 33.754 31.823 -0.014 0.000 1.022 17 V HN 0.600 nan 8.190 nan 0.000 0.427 18 T N 3.617 118.153 114.554 -0.030 0.000 2.771 18 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 18 T C 0.308 174.992 174.700 -0.027 0.000 0.954 18 T CA 0.335 62.413 62.100 -0.037 0.000 1.045 18 T CB 0.876 69.718 68.868 -0.043 0.000 0.917 18 T HN 1.270 nan 8.240 nan 0.000 0.484 19 T N -0.783 113.752 114.554 -0.031 0.000 2.926 19 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 19 T C 0.664 175.376 174.700 0.020 0.000 1.054 19 T CA -0.914 61.182 62.100 -0.007 0.000 1.015 19 T CB 1.419 70.250 68.868 -0.062 0.000 1.167 19 T HN 0.432 nan 8.240 nan 0.000 0.526 20 D N -1.168 119.271 120.400 0.066 0.000 2.371 20 D HA -0.061 4.579 4.640 -0.000 0.000 0.234 20 D C 0.870 177.300 176.300 0.217 0.000 1.049 20 D CA 0.640 54.700 54.000 0.099 0.000 0.907 20 D CB -0.612 40.273 40.800 0.142 0.000 0.891 20 D HN 0.847 nan 8.370 nan 0.000 0.531 21 H N -1.124 117.929 119.070 -0.028 0.000 2.893 21 H HA 0.437 4.993 4.556 -0.000 0.000 0.270 21 H C 0.797 176.099 175.328 -0.044 0.000 1.095 21 H CA -0.161 55.869 56.048 -0.030 0.000 1.186 21 H CB 1.178 30.924 29.762 -0.027 0.000 1.562 21 H HN 0.293 nan 8.280 nan 0.000 0.536 22 G N 0.543 109.382 108.800 0.065 0.000 2.354 22 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.582 22 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.582 22 G C -1.362 173.515 174.900 -0.039 0.000 1.316 22 G CA -0.859 44.244 45.100 0.004 0.000 0.995 22 G HN 0.023 nan 8.290 nan 0.000 0.573 23 V N 1.087 120.971 119.914 -0.050 0.000 2.530 23 V HA 0.592 4.712 4.120 -0.000 0.000 0.282 23 V C 0.942 176.965 176.094 -0.117 0.000 1.048 23 V CA 0.473 62.733 62.300 -0.067 0.000 0.997 23 V CB 0.633 32.430 31.823 -0.044 0.000 0.987 23 V HN 0.987 nan 8.190 nan 0.000 0.477 24 I N 1.840 122.315 120.570 -0.159 0.000 2.828 24 I HA 0.649 4.819 4.170 -0.000 0.000 0.302 24 I C -0.627 175.391 176.117 -0.165 0.000 1.101 24 I CA -1.054 60.097 61.300 -0.249 0.000 1.031 24 I CB 2.098 39.772 38.000 -0.542 0.000 1.231 24 I HN 0.400 nan 8.210 nan 0.000 0.427 25 K N 5.123 125.447 120.400 -0.126 0.000 2.211 25 K HA 0.581 4.901 4.320 -0.000 0.000 0.275 25 K C -1.451 175.108 176.600 -0.069 0.000 1.024 25 K CA -0.592 55.660 56.287 -0.057 0.000 0.887 25 K CB 1.193 33.682 32.500 -0.019 0.000 1.084 25 K HN 0.688 nan 8.250 nan 0.000 0.463 26 L N 6.426 127.641 121.223 -0.014 0.000 2.325 26 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 26 L C -1.475 175.503 176.870 0.180 0.000 1.023 26 L CA -1.954 52.882 54.840 -0.006 0.000 0.811 26 L CB 1.930 44.006 42.059 0.028 0.000 1.249 26 L HN 0.576 nan 8.230 nan 0.000 0.431 27 P HA 0.028 nan 4.420 nan 0.000 0.255 27 P C 0.230 177.592 177.300 0.104 0.000 1.248 27 P CA 0.263 63.477 63.100 0.190 0.000 0.807 27 P CB 0.408 32.345 31.700 0.394 0.000 1.150 28 D N -0.174 120.258 120.400 0.052 0.000 2.133 28 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 28 D C 1.907 178.166 176.300 -0.068 0.000 0.997 28 D CA 1.298 55.304 54.000 0.011 0.000 0.840 28 D CB -1.093 39.713 40.800 0.010 0.000 0.947 28 D HN 0.309 nan 8.370 nan 0.000 0.452 29 H N -1.089 117.815 119.070 -0.276 0.000 2.390 29 H HA -0.199 4.356 4.556 -0.000 0.000 0.298 29 H C 1.357 176.373 175.328 -0.521 0.000 1.106 29 H CA 1.766 57.540 56.048 -0.457 0.000 1.297 29 H CB -0.138 29.193 29.762 -0.718 0.000 1.375 29 H HN 0.347 nan 8.280 nan 0.000 0.509 30 Y N -1.942 118.290 120.300 -0.114 0.000 2.343 30 Y HA 0.003 4.552 4.550 -0.000 0.000 0.294 30 Y C 2.686 178.591 175.900 0.010 0.000 1.122 30 Y CA 0.531 58.593 58.100 -0.062 0.000 1.173 30 Y CB -0.143 38.325 38.460 0.013 0.000 1.077 30 Y HN -0.004 nan 8.280 nan 0.000 0.542 31 V N -0.400 119.617 119.914 0.172 0.000 2.278 31 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 31 V C 2.303 178.425 176.094 0.047 0.000 1.062 31 V CA 2.363 64.728 62.300 0.108 0.000 1.038 31 V CB -0.884 30.991 31.823 0.087 0.000 0.646 31 V HN 0.369 nan 8.190 nan 0.000 0.447 32 S N -1.040 114.655 115.700 -0.009 0.000 2.420 32 S HA -0.284 4.185 4.470 -0.000 0.000 0.237 32 S C 1.781 176.358 174.600 -0.039 0.000 1.023 32 S CA 1.641 59.816 58.200 -0.042 0.000 0.991 32 S CB -0.294 62.845 63.200 -0.103 0.000 0.792 32 S HN 0.730 nan 8.310 nan 0.000 0.488 33 Q N -0.746 119.034 119.800 -0.034 0.000 2.319 33 Q HA 0.288 4.628 4.340 -0.000 0.000 0.202 33 Q C 1.248 177.285 176.000 0.062 0.000 0.896 33 Q CA 0.309 56.109 55.803 -0.005 0.000 0.942 33 Q CB 0.553 29.279 28.738 -0.020 0.000 1.083 33 Q HN 0.558 nan 8.270 nan 0.000 0.510 34 G N 1.660 110.511 108.800 0.085 0.000 2.143 34 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 34 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 34 G C -0.098 174.923 174.900 0.201 0.000 0.991 34 G CA 0.208 45.380 45.100 0.120 0.000 0.689 34 G HN 0.192 nan 8.290 nan 0.000 0.522 35 K N -0.951 119.589 120.400 0.234 0.000 2.123 35 K HA 0.541 4.860 4.320 -0.000 0.000 0.259 35 K C -0.100 176.754 176.600 0.423 0.000 0.960 35 K CA -0.897 55.589 56.287 0.331 0.000 0.872 35 K CB 0.965 33.649 32.500 0.307 0.000 1.079 35 K HN 0.117 nan 8.250 nan 0.000 0.440 36 W N 2.329 123.687 121.300 0.098 0.000 2.260 36 W HA 0.412 5.071 4.660 -0.000 0.000 0.366 36 W C -0.048 176.503 176.519 0.054 0.000 1.315 36 W CA -0.338 57.037 57.345 0.050 0.000 1.458 36 W CB 0.276 29.731 29.460 -0.009 0.000 1.255 36 W HN 0.445 nan 8.180 nan 0.000 0.671 37 F N -1.565 118.386 119.950 0.001 0.000 2.645 37 F HA 0.756 5.283 4.527 -0.000 0.000 0.310 37 F C -1.502 174.202 175.800 -0.161 0.000 1.102 37 F CA -1.656 56.171 58.000 -0.290 0.000 0.952 37 F CB 0.599 39.066 39.000 -0.889 0.000 1.326 37 F HN -0.061 nan 8.300 nan 0.000 0.456 38 V N 4.019 123.891 119.914 -0.069 0.000 2.384 38 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 38 V C -0.823 175.281 176.094 0.016 0.000 1.020 38 V CA -0.671 61.580 62.300 -0.082 0.000 0.850 38 V CB 1.463 33.177 31.823 -0.182 0.000 0.987 38 V HN 0.742 nan 8.190 nan 0.000 0.436 39 L N 8.082 129.379 121.223 0.123 0.000 2.287 39 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 39 L C -0.907 176.098 176.870 0.226 0.000 1.022 39 L CA -0.134 54.796 54.840 0.151 0.000 0.814 39 L CB 0.884 43.077 42.059 0.223 0.000 1.217 39 L HN 0.637 nan 8.230 nan 0.000 0.420 40 F N 2.444 122.357 119.950 -0.063 0.000 2.577 40 F HA 0.850 5.377 4.527 -0.000 0.000 0.318 40 F C -0.230 175.634 175.800 0.106 0.000 1.065 40 F CA -0.771 57.224 58.000 -0.009 0.000 0.929 40 F CB 1.560 40.445 39.000 -0.191 0.000 1.237 40 F HN 0.543 nan 8.300 nan 0.000 0.468 41 S N 0.764 116.586 115.700 0.204 0.000 2.648 41 S HA 0.749 5.218 4.470 -0.000 0.000 0.305 41 S C -1.316 173.506 174.600 0.369 0.000 1.094 41 S CA -0.564 57.737 58.200 0.169 0.000 0.983 41 S CB 1.613 64.919 63.200 0.177 0.000 1.101 41 S HN 1.162 nan 8.310 nan 0.000 0.514 42 H N -1.177 118.025 119.070 0.220 0.000 2.961 42 H HA 0.504 5.059 4.556 -0.000 0.000 0.371 42 H C -2.928 172.493 175.328 0.155 0.000 1.190 42 H CA -1.977 54.233 56.048 0.270 0.000 1.138 42 H CB 0.849 30.881 29.762 0.449 0.000 1.816 42 H HN 0.386 nan 8.280 nan 0.000 0.551 43 P HA 0.013 nan 4.420 nan 0.000 0.216 43 P C 0.100 177.278 177.300 -0.204 0.000 1.153 43 P CA 1.700 64.780 63.100 -0.034 0.000 0.848 43 P CB 0.434 32.142 31.700 0.014 0.000 0.787 44 A N -0.775 121.909 122.820 -0.227 0.000 2.547 44 A HA 0.364 4.684 4.320 -0.000 0.000 0.298 44 A C -1.252 176.065 177.584 -0.444 0.000 1.062 44 A CA -0.675 51.167 52.037 -0.325 0.000 0.748 44 A CB 0.412 19.117 19.000 -0.492 0.000 1.288 44 A HN -0.173 nan 8.150 nan 0.000 0.396 45 D N 0.507 120.524 120.400 -0.639 0.000 2.390 45 D HA 0.380 5.019 4.640 -0.000 0.000 0.236 45 D C 0.535 176.137 176.300 -1.164 0.000 1.189 45 D CA 0.937 53.944 54.000 -1.655 0.000 0.887 45 D CB -0.224 40.008 40.800 -0.946 0.000 1.198 45 D HN 0.614 nan 8.370 nan 0.000 0.444 46 F N -1.885 117.061 119.950 -1.673 0.000 3.091 46 F HA -0.260 4.267 4.527 -0.000 0.000 0.288 46 F C 0.453 175.974 175.800 -0.465 0.000 0.907 46 F CA 0.640 58.189 58.000 -0.752 0.000 1.028 46 F CB -2.038 36.658 39.000 -0.507 0.000 1.022 46 F HN 0.264 nan 8.300 nan 0.000 0.665 47 T N -3.087 111.311 114.554 -0.259 0.000 2.886 47 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 47 T C -1.470 173.252 174.700 0.036 0.000 1.012 47 T CA -1.724 60.314 62.100 -0.104 0.000 0.982 47 T CB 2.943 71.737 68.868 -0.123 0.000 1.018 47 T HN -0.217 nan 8.240 nan 0.000 0.451 48 P HA -0.077 nan 4.420 nan 0.000 0.216 48 P C 1.627 179.018 177.300 0.151 0.000 1.153 48 P CA 0.626 63.789 63.100 0.104 0.000 0.848 48 P CB -0.062 31.679 31.700 0.069 0.000 0.787 49 V N 0.468 120.465 119.914 0.138 0.000 2.307 49 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 49 V C 2.903 179.138 176.094 0.235 0.000 1.045 49 V CA 2.131 64.527 62.300 0.159 0.000 1.024 49 V CB -1.597 30.310 31.823 0.141 0.000 0.651 49 V HN 0.157 nan 8.190 nan 0.000 0.449 50 C N -0.019 119.455 119.300 0.289 0.000 2.391 50 C HA -0.213 4.246 4.460 -0.000 0.000 0.276 50 C C 2.927 178.284 174.990 0.611 0.000 1.217 50 C CA 1.688 60.993 59.018 0.479 0.000 1.766 50 C CB -1.645 26.369 27.740 0.457 0.000 2.046 50 C HN 0.629 nan 8.230 nan 0.000 0.475 51 T N 1.220 116.097 114.554 0.538 0.000 2.777 51 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 51 T C 1.964 176.826 174.700 0.270 0.000 1.040 51 T CA 2.278 64.614 62.100 0.395 0.000 1.141 51 T CB -0.670 68.404 68.868 0.342 0.000 0.868 51 T HN 0.847 nan 8.240 nan 0.000 0.444 52 T N 0.967 115.666 114.554 0.242 0.000 2.833 52 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 52 T C 1.727 176.518 174.700 0.152 0.000 1.054 52 T CA 1.116 63.319 62.100 0.172 0.000 1.135 52 T CB -0.338 68.605 68.868 0.125 0.000 0.869 52 T HN 0.471 nan 8.240 nan 0.000 0.466 53 E N 0.161 120.489 120.200 0.213 0.000 2.072 53 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 53 E C 1.789 178.515 176.600 0.210 0.000 0.982 53 E CA 0.883 57.369 56.400 0.144 0.000 0.803 53 E CB -0.275 29.570 29.700 0.241 0.000 0.755 53 E HN 0.495 nan 8.360 nan 0.000 0.453 54 F N 0.583 120.670 119.950 0.229 0.000 2.134 54 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 54 F C 2.298 178.201 175.800 0.172 0.000 1.097 54 F CA 0.817 58.954 58.000 0.228 0.000 1.264 54 F CB -0.399 38.492 39.000 -0.181 0.000 1.001 54 F HN -0.126 nan 8.300 nan 0.000 0.479 55 V N -1.478 118.557 119.914 0.201 0.000 2.427 55 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 55 V C 2.484 178.638 176.094 0.099 0.000 1.051 55 V CA 1.958 64.332 62.300 0.124 0.000 1.048 55 V CB -0.577 31.306 31.823 0.100 0.000 0.666 55 V HN 0.396 nan 8.190 nan 0.000 0.456 56 S N -0.725 115.002 115.700 0.046 0.000 2.368 56 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 56 S C 1.879 176.429 174.600 -0.083 0.000 1.029 56 S CA 1.484 59.642 58.200 -0.071 0.000 0.988 56 S CB -0.377 62.699 63.200 -0.206 0.000 0.838 56 S HN 0.533 nan 8.310 nan 0.000 0.462 57 F N 1.689 121.583 119.950 -0.094 0.000 2.186 57 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 57 F C 2.627 178.496 175.800 0.115 0.000 1.090 57 F CA 0.842 58.764 58.000 -0.129 0.000 1.307 57 F CB -0.497 38.211 39.000 -0.487 0.000 1.019 57 F HN 0.289 nan 8.300 nan 0.000 0.489 58 A N 0.304 123.367 122.820 0.405 0.000 1.933 58 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 58 A C 2.227 179.958 177.584 0.244 0.000 1.175 58 A CA 1.342 53.577 52.037 0.330 0.000 0.628 58 A CB -0.572 18.526 19.000 0.164 0.000 0.814 58 A HN 0.266 nan 8.150 nan 0.000 0.444 59 R N -0.799 119.802 120.500 0.167 0.000 2.189 59 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 59 R C 1.451 177.834 176.300 0.138 0.000 1.092 59 R CA 1.184 57.356 56.100 0.120 0.000 0.989 59 R CB -0.160 30.177 30.300 0.062 0.000 0.876 59 R HN 0.464 nan 8.270 nan 0.000 0.457 60 R N -0.895 119.717 120.500 0.186 0.000 2.393 60 R HA 0.039 4.378 4.340 -0.000 0.000 0.244 60 R C 1.143 177.649 176.300 0.343 0.000 0.920 60 R CA -0.156 56.047 56.100 0.172 0.000 1.076 60 R CB 0.121 30.472 30.300 0.086 0.000 1.119 60 R HN 0.154 nan 8.270 nan 0.000 0.524 61 Y N 1.988 122.441 120.300 0.255 0.000 2.181 61 Y HA -0.209 4.340 4.550 -0.000 0.000 0.288 61 Y C 2.215 178.245 175.900 0.216 0.000 1.146 61 Y CA 1.770 60.041 58.100 0.284 0.000 1.164 61 Y CB 0.152 38.761 38.460 0.248 0.000 0.982 61 Y HN 0.075 nan 8.280 nan 0.000 0.515 62 E N -0.438 119.878 120.200 0.193 0.000 2.150 62 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 62 E C 1.408 177.997 176.600 -0.018 0.000 0.985 62 E CA 1.320 57.750 56.400 0.050 0.000 0.814 62 E CB -0.072 29.683 29.700 0.093 0.000 0.752 62 E HN 0.486 nan 8.360 nan 0.000 0.466 63 D N -0.095 120.288 120.400 -0.028 0.000 2.117 63 D HA -0.140 4.499 4.640 -0.000 0.000 0.198 63 D C 1.619 177.779 176.300 -0.233 0.000 0.982 63 D CA 0.901 54.823 54.000 -0.130 0.000 0.828 63 D CB -0.398 40.262 40.800 -0.233 0.000 0.967 63 D HN 0.237 nan 8.370 nan 0.000 0.464 64 F N 0.692 120.545 119.950 -0.161 0.000 2.134 64 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 64 F C 2.641 178.307 175.800 -0.223 0.000 1.097 64 F CA 0.898 58.777 58.000 -0.202 0.000 1.264 64 F CB -0.201 38.674 39.000 -0.208 0.000 1.001 64 F HN -0.117 nan 8.300 nan 0.000 0.479 65 Q N 0.496 120.221 119.800 -0.125 0.000 2.061 65 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 65 Q C 2.188 178.146 176.000 -0.070 0.000 0.984 65 Q CA 1.599 57.307 55.803 -0.158 0.000 0.846 65 Q CB -0.265 28.331 28.738 -0.238 0.000 0.902 65 Q HN 0.235 nan 8.270 nan 0.000 0.421 66 R N -0.574 119.890 120.500 -0.061 0.000 2.139 66 R HA -0.101 4.238 4.340 -0.000 0.000 0.243 66 R C 0.481 176.749 176.300 -0.052 0.000 1.145 66 R CA 0.585 56.660 56.100 -0.042 0.000 0.976 66 R CB -0.437 29.843 30.300 -0.034 0.000 0.866 66 R HN 0.243 nan 8.270 nan 0.000 0.449 67 L N -0.875 120.301 121.223 -0.078 0.000 2.479 67 L HA 0.228 4.568 4.340 -0.000 0.000 0.249 67 L C 1.028 177.841 176.870 -0.096 0.000 1.178 67 L CA -0.420 54.350 54.840 -0.115 0.000 0.811 67 L CB 0.594 42.549 42.059 -0.174 0.000 1.187 67 L HN 0.081 nan 8.230 nan 0.000 0.480 68 G N 0.840 109.561 108.800 -0.133 0.000 3.161 68 G HA2 0.467 4.427 3.960 -0.000 0.000 0.293 68 G HA3 0.467 4.427 3.960 -0.000 0.000 0.293 68 G C -0.699 174.231 174.900 0.050 0.000 0.893 68 G CA -0.076 45.018 45.100 -0.009 0.000 1.756 68 G HN 0.200 nan 8.290 nan 0.000 0.549 69 V N 1.879 121.822 119.914 0.048 0.000 2.577 69 V HA 0.381 4.500 4.120 -0.000 0.000 0.303 69 V C -0.752 175.371 176.094 0.048 0.000 1.042 69 V CA -1.134 61.236 62.300 0.115 0.000 0.872 69 V CB 2.011 33.954 31.823 0.200 0.000 0.998 69 V HN 0.416 nan 8.190 nan 0.000 0.423 70 D N 2.830 123.228 120.400 -0.003 0.000 2.437 70 D HA 0.673 5.313 4.640 -0.000 0.000 0.259 70 D C -0.760 175.402 176.300 -0.230 0.000 1.118 70 D CA -0.301 53.655 54.000 -0.073 0.000 1.017 70 D CB 2.358 43.121 40.800 -0.061 0.000 1.120 70 D HN 0.285 nan 8.370 nan 0.000 0.541 71 L N 1.476 122.567 121.223 -0.219 0.000 2.386 71 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 71 L C -0.513 176.192 176.870 -0.275 0.000 0.993 71 L CA -0.751 53.815 54.840 -0.458 0.000 0.819 71 L CB 2.445 43.965 42.059 -0.897 0.000 1.294 71 L HN 0.230 nan 8.230 nan 0.000 0.414 72 I N 1.309 121.723 120.570 -0.259 0.000 2.571 72 I HA 0.584 4.753 4.170 -0.000 0.000 0.289 72 I C -0.114 175.781 176.117 -0.371 0.000 1.115 72 I CA -0.176 61.030 61.300 -0.157 0.000 1.045 72 I CB 1.985 39.908 38.000 -0.127 0.000 1.238 72 I HN 0.637 nan 8.210 nan 0.000 0.424 73 G N 6.916 115.495 108.800 -0.367 0.000 2.532 73 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 73 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 73 G C -1.394 173.336 174.900 -0.285 0.000 1.349 73 G CA -0.554 44.079 45.100 -0.778 0.000 1.038 73 G HN 0.514 nan 8.290 nan 0.000 0.518 74 L N 0.181 121.323 121.223 -0.134 0.000 2.611 74 L HA 0.609 4.949 4.340 -0.000 0.000 0.260 74 L C -0.771 176.073 176.870 -0.043 0.000 0.924 74 L CA -0.388 54.433 54.840 -0.031 0.000 0.901 74 L CB 1.222 43.269 42.059 -0.019 0.000 1.369 74 L HN 1.063 nan 8.230 nan 0.000 0.415 75 S N 2.373 118.050 115.700 -0.039 0.000 2.625 75 S HA 0.485 4.954 4.470 -0.000 0.000 0.271 75 S C 0.518 175.113 174.600 -0.008 0.000 1.161 75 S CA -0.033 58.036 58.200 -0.218 0.000 0.820 75 S CB 1.584 64.370 63.200 -0.691 0.000 1.137 75 S HN 1.126 nan 8.310 nan 0.000 0.470 76 V N -1.085 118.822 119.914 -0.012 0.000 3.592 76 V HA 0.228 4.347 4.120 -0.000 0.000 0.272 76 V C 0.271 176.366 176.094 0.002 0.000 1.228 76 V CA 0.323 62.631 62.300 0.012 0.000 1.173 76 V CB -1.599 30.231 31.823 0.012 0.000 0.873 76 V HN 0.724 nan 8.190 nan 0.000 0.476 77 D N 1.842 122.243 120.400 0.001 0.000 2.398 77 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 77 D C 0.634 176.772 176.300 -0.270 0.000 1.227 77 D CA 0.662 54.612 54.000 -0.084 0.000 0.980 77 D CB 1.438 42.192 40.800 -0.077 0.000 1.106 77 D HN 0.553 nan 8.370 nan 0.000 0.493 78 S N -1.117 114.429 115.700 -0.257 0.000 2.655 78 S HA 0.128 4.598 4.470 -0.000 0.000 0.265 78 S C 1.347 175.586 174.600 -0.601 0.000 1.240 78 S CA -0.587 57.430 58.200 -0.304 0.000 0.986 78 S CB 1.128 64.305 63.200 -0.038 0.000 0.985 78 S HN 0.360 nan 8.310 nan 0.000 0.562 79 V N -1.615 117.930 119.914 -0.615 0.000 2.970 79 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 79 V C 1.733 177.559 176.094 -0.447 0.000 1.100 79 V CA 1.003 62.984 62.300 -0.532 0.000 1.122 79 V CB -1.641 29.899 31.823 -0.471 0.000 0.721 79 V HN 0.786 nan 8.190 nan 0.000 0.483 80 F N 1.439 121.355 119.950 -0.057 0.000 2.163 80 F HA -0.026 4.500 4.527 -0.000 0.000 0.297 80 F C 2.783 178.622 175.800 0.065 0.000 1.094 80 F CA 1.575 59.585 58.000 0.017 0.000 1.290 80 F CB -0.796 38.214 39.000 0.016 0.000 1.017 80 F HN 0.056 nan 8.300 nan 0.000 0.483 81 S N -0.855 114.944 115.700 0.165 0.000 2.368 81 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 81 S C 1.801 176.537 174.600 0.227 0.000 1.030 81 S CA 1.306 59.640 58.200 0.223 0.000 0.999 81 S CB -0.482 62.787 63.200 0.115 0.000 0.844 81 S HN 0.361 nan 8.310 nan 0.000 0.459 82 H N 1.160 120.288 119.070 0.097 0.000 2.319 82 H HA 0.024 4.579 4.556 -0.000 0.000 0.299 82 H C 2.072 177.457 175.328 0.094 0.000 1.092 82 H CA 1.105 57.212 56.048 0.098 0.000 1.302 82 H CB -0.679 29.103 29.762 0.033 0.000 1.373 82 H HN 0.364 nan 8.280 nan 0.000 0.497 83 I N 0.311 121.008 120.570 0.212 0.000 2.439 83 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 83 I C 2.126 178.359 176.117 0.194 0.000 1.139 83 I CA 0.821 62.217 61.300 0.160 0.000 1.438 83 I CB -0.026 38.059 38.000 0.141 0.000 1.085 83 I HN 0.046 nan 8.210 nan 0.000 0.427 84 K N -0.150 120.416 120.400 0.276 0.000 2.148 84 K HA -0.203 4.116 4.320 -0.000 0.000 0.204 84 K C 1.737 178.576 176.600 0.397 0.000 1.050 84 K CA 1.112 57.617 56.287 0.363 0.000 0.942 84 K CB -0.523 32.284 32.500 0.512 0.000 0.724 84 K HN 0.413 nan 8.250 nan 0.000 0.446 85 W N 2.500 123.748 121.300 -0.086 0.000 2.418 85 W HA -0.057 4.602 4.660 -0.000 0.000 0.292 85 W C 1.599 178.028 176.519 -0.150 0.000 1.213 85 W CA 1.114 58.121 57.345 -0.563 0.000 1.283 85 W CB -0.030 28.859 29.460 -0.951 0.000 1.119 85 W HN -0.051 nan 8.180 nan 0.000 0.542 86 K N -0.004 120.346 120.400 -0.082 0.000 2.148 86 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 86 K C 1.988 178.565 176.600 -0.039 0.000 1.050 86 K CA 1.647 57.821 56.287 -0.189 0.000 0.942 86 K CB -0.316 32.098 32.500 -0.143 0.000 0.724 86 K HN 0.270 nan 8.250 nan 0.000 0.446 87 E N 0.125 120.374 120.200 0.081 0.000 2.072 87 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 87 E C 1.815 178.522 176.600 0.178 0.000 0.985 87 E CA 0.912 57.378 56.400 0.110 0.000 0.801 87 E CB -0.134 29.659 29.700 0.154 0.000 0.750 87 E HN 0.398 nan 8.360 nan 0.000 0.452 88 W N 1.344 122.720 121.300 0.126 0.000 2.335 88 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 88 W C 1.855 178.479 176.519 0.175 0.000 1.213 88 W CA 1.904 59.392 57.345 0.239 0.000 1.274 88 W CB -0.187 29.460 29.460 0.312 0.000 1.148 88 W HN 0.048 nan 8.180 nan 0.000 0.498 89 I N 0.391 121.170 120.570 0.348 0.000 2.226 89 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 89 I C 2.468 178.546 176.117 -0.065 0.000 1.100 89 I CA 2.047 63.430 61.300 0.139 0.000 1.374 89 I CB -0.776 37.161 38.000 -0.105 0.000 1.057 89 I HN 0.156 nan 8.210 nan 0.000 0.413 90 E N 1.301 121.459 120.200 -0.069 0.000 2.072 90 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 90 E C 2.366 178.883 176.600 -0.139 0.000 0.985 90 E CA 1.047 57.394 56.400 -0.088 0.000 0.801 90 E CB 0.044 29.704 29.700 -0.067 0.000 0.750 90 E HN 0.318 nan 8.360 nan 0.000 0.452 91 R N -0.767 119.631 120.500 -0.168 0.000 2.093 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 91 R C 2.103 178.078 176.300 -0.542 0.000 1.101 91 R CA 1.413 57.335 56.100 -0.295 0.000 0.979 91 R CB -0.040 30.110 30.300 -0.251 0.000 0.877 91 R HN 0.322 nan 8.270 nan 0.000 0.441 92 H N -0.922 117.807 119.070 -0.569 0.000 2.486 92 H HA 0.118 4.673 4.556 -0.000 0.000 0.287 92 H C 1.722 176.821 175.328 -0.382 0.000 1.010 92 H CA 1.155 56.816 56.048 -0.645 0.000 1.324 92 H CB 0.600 29.532 29.762 -1.384 0.000 1.446 92 H HN 0.235 nan 8.280 nan 0.000 0.537 93 I N -0.694 119.744 120.570 -0.220 0.000 3.939 93 I HA 0.094 4.264 4.170 -0.000 0.000 0.313 93 I C 1.352 177.425 176.117 -0.074 0.000 1.274 93 I CA 0.586 61.842 61.300 -0.074 0.000 1.301 93 I CB 0.832 38.848 38.000 0.026 0.000 1.105 93 I HN 0.297 nan 8.210 nan 0.000 0.427 94 G N 1.802 110.538 108.800 -0.107 0.000 2.141 94 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 94 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 94 G C 0.039 174.906 174.900 -0.055 0.000 0.982 94 G CA 0.014 45.063 45.100 -0.085 0.000 0.662 94 G HN 0.163 nan 8.290 nan 0.000 0.527 95 V N 0.286 120.171 119.914 -0.049 0.000 2.540 95 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 95 V C 0.616 176.676 176.094 -0.056 0.000 1.035 95 V CA -1.007 61.274 62.300 -0.032 0.000 0.873 95 V CB 1.767 33.586 31.823 -0.006 0.000 0.992 95 V HN 0.428 nan 8.190 nan 0.000 0.428 96 R N 4.353 124.820 120.500 -0.054 0.000 2.265 96 R HA 0.417 4.756 4.340 -0.000 0.000 0.314 96 R C -0.614 175.613 176.300 -0.122 0.000 1.053 96 R CA -0.539 55.512 56.100 -0.082 0.000 0.931 96 R CB 0.522 30.784 30.300 -0.064 0.000 1.024 96 R HN 0.528 nan 8.270 nan 0.000 0.457 97 I N 8.394 128.848 120.570 -0.194 0.000 2.379 97 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 97 I C -1.419 174.458 176.117 -0.401 0.000 1.063 97 I CA -2.594 58.502 61.300 -0.341 0.000 1.351 97 I CB 1.126 38.874 38.000 -0.420 0.000 1.410 97 I HN 0.664 nan 8.210 nan 0.000 0.505 98 P HA 0.074 nan 4.420 nan 0.000 0.261 98 P C -0.094 177.055 177.300 -0.252 0.000 1.268 98 P CA 0.362 63.263 63.100 -0.331 0.000 0.833 98 P CB 0.182 31.609 31.700 -0.456 0.000 1.231 99 F N 0.005 119.817 119.950 -0.230 0.000 2.518 99 F HA 0.832 5.358 4.527 -0.000 0.000 0.338 99 F C -2.630 172.934 175.800 -0.393 0.000 1.065 99 F CA -3.587 54.300 58.000 -0.188 0.000 1.012 99 F CB -0.715 38.209 39.000 -0.126 0.000 1.297 99 F HN -0.360 nan 8.300 nan 0.000 0.489 100 P HA 0.389 nan 4.420 nan 0.000 0.276 100 P C -0.948 176.224 177.300 -0.213 0.000 1.244 100 P CA -0.050 62.634 63.100 -0.693 0.000 0.801 100 P CB 1.829 33.201 31.700 -0.547 0.000 1.006 101 I N 1.727 122.176 120.570 -0.201 0.000 2.466 101 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 101 I C 0.616 176.692 176.117 -0.067 0.000 1.026 101 I CA -1.105 60.102 61.300 -0.155 0.000 1.078 101 I CB 1.760 39.511 38.000 -0.415 0.000 1.249 101 I HN 0.155 nan 8.210 nan 0.000 0.429 102 I N 4.703 125.258 120.570 -0.025 0.000 2.634 102 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 102 I C 0.635 176.881 176.117 0.214 0.000 1.124 102 I CA 0.084 61.412 61.300 0.047 0.000 1.417 102 I CB 0.997 39.007 38.000 0.017 0.000 1.396 102 I HN 0.654 nan 8.210 nan 0.000 0.571 103 A N 5.450 128.370 122.820 0.167 0.000 2.277 103 A HA 0.382 4.701 4.320 -0.000 0.000 0.318 103 A C -0.508 177.095 177.584 0.030 0.000 1.339 103 A CA -0.544 51.563 52.037 0.117 0.000 0.875 103 A CB 0.098 19.042 19.000 -0.094 0.000 1.158 103 A HN 0.728 nan 8.150 nan 0.000 0.514 104 D N 3.368 123.790 120.400 0.036 0.000 2.634 104 D HA 0.282 4.922 4.640 -0.000 0.000 0.318 104 D C -2.955 173.344 176.300 -0.003 0.000 1.226 104 D CA -1.709 52.297 54.000 0.011 0.000 0.899 104 D CB 0.726 41.537 40.800 0.019 0.000 1.025 104 D HN 0.154 nan 8.370 nan 0.000 0.501 105 P HA 0.094 nan 4.420 nan 0.000 0.268 105 P C 0.523 177.816 177.300 -0.013 0.000 1.205 105 P CA 0.243 63.333 63.100 -0.018 0.000 0.771 105 P CB 1.131 32.820 31.700 -0.018 0.000 0.858 106 Q N 1.989 121.779 119.800 -0.016 0.000 4.846 106 Q HA -0.131 4.208 4.340 -0.000 0.000 0.240 106 Q C 1.166 177.159 176.000 -0.012 0.000 1.012 106 Q CA 1.951 57.745 55.803 -0.014 0.000 0.909 106 Q CB -2.520 26.213 28.738 -0.009 0.000 0.692 106 Q HN 0.879 nan 8.270 nan 0.000 1.055 107 G N -0.071 108.726 108.800 -0.006 0.000 2.225 107 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 107 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 107 G C 0.746 175.651 174.900 0.009 0.000 1.024 107 G CA 1.531 46.634 45.100 0.004 0.000 0.784 107 G HN 0.424 nan 8.290 nan 0.000 0.507 108 T N -0.382 114.174 114.554 0.004 0.000 2.746 108 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 108 T C 2.596 177.299 174.700 0.005 0.000 1.039 108 T CA 1.603 63.704 62.100 0.002 0.000 1.142 108 T CB -0.071 68.796 68.868 -0.002 0.000 0.866 108 T HN 0.300 nan 8.240 nan 0.000 0.444 109 V N 1.651 121.572 119.914 0.012 0.000 2.358 109 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 109 V C 2.885 178.997 176.094 0.030 0.000 1.047 109 V CA 1.507 63.816 62.300 0.015 0.000 1.035 109 V CB -1.207 30.635 31.823 0.032 0.000 0.658 109 V HN 0.515 nan 8.190 nan 0.000 0.452 110 A N 0.062 122.911 122.820 0.049 0.000 1.883 110 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 110 A C 2.388 180.026 177.584 0.090 0.000 1.186 110 A CA 2.046 54.135 52.037 0.087 0.000 0.624 110 A CB -0.523 18.524 19.000 0.078 0.000 0.822 110 A HN 0.493 nan 8.150 nan 0.000 0.444 111 R N -1.148 119.382 120.500 0.050 0.000 2.081 111 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 111 R C 2.481 178.798 176.300 0.028 0.000 1.131 111 R CA 1.297 57.419 56.100 0.038 0.000 0.960 111 R CB -0.261 30.047 30.300 0.014 0.000 0.856 111 R HN 0.425 nan 8.270 nan 0.000 0.436 112 R N 0.448 120.948 120.500 -0.000 0.000 2.148 112 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 112 R C 1.693 177.971 176.300 -0.036 0.000 1.103 112 R CA 0.985 57.061 56.100 -0.040 0.000 0.983 112 R CB -0.019 30.226 30.300 -0.091 0.000 0.874 112 R HN 0.242 nan 8.270 nan 0.000 0.451 113 L N -0.739 120.495 121.223 0.018 0.000 2.607 113 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 113 L C 0.965 178.060 176.870 0.376 0.000 1.123 113 L CA 0.227 55.138 54.840 0.119 0.000 0.890 113 L CB 0.488 42.558 42.059 0.018 0.000 1.103 113 L HN 0.311 nan 8.230 nan 0.000 0.468 114 G N 0.703 109.644 108.800 0.234 0.000 2.176 114 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 114 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 114 G C 0.600 175.727 174.900 0.378 0.000 1.024 114 G CA 0.232 45.471 45.100 0.231 0.000 0.755 114 G HN 0.365 nan 8.290 nan 0.000 0.507 115 L N -0.705 120.743 121.223 0.375 0.000 2.591 115 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 115 L C 1.296 178.369 176.870 0.339 0.000 1.133 115 L CA 0.130 55.213 54.840 0.405 0.000 0.880 115 L CB 0.171 42.428 42.059 0.330 0.000 1.033 115 L HN 0.233 nan 8.230 nan 0.000 0.450 116 L N 0.074 121.472 121.223 0.291 0.000 2.262 116 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 116 L C -0.231 176.796 176.870 0.262 0.000 1.035 116 L CA -0.341 54.630 54.840 0.218 0.000 0.820 116 L CB 0.761 42.879 42.059 0.098 0.000 1.204 116 L HN 0.134 nan 8.230 nan 0.000 0.424 117 H N 1.353 120.435 119.070 0.019 0.000 2.994 117 H HA 0.429 4.985 4.556 -0.000 0.000 0.276 117 H C 0.649 175.975 175.328 -0.002 0.000 1.575 117 H CA -0.090 55.952 56.048 -0.010 0.000 1.583 117 H CB 1.214 30.968 29.762 -0.015 0.000 1.735 117 H HN 0.531 nan 8.280 nan 0.000 0.901 118 A N -0.081 122.818 122.820 0.131 0.000 2.218 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.209 118 A C 1.614 179.241 177.584 0.072 0.000 1.168 118 A CA 0.940 53.016 52.037 0.064 0.000 0.804 118 A CB -0.611 18.405 19.000 0.027 0.000 0.834 118 A HN 0.782 nan 8.150 nan 0.000 0.482 119 E N -0.757 119.501 120.200 0.096 0.000 2.427 119 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 119 E C 0.376 177.019 176.600 0.072 0.000 1.028 119 E CA 0.861 57.305 56.400 0.072 0.000 0.864 119 E CB -0.023 29.718 29.700 0.069 0.000 0.813 119 E HN 0.286 nan 8.360 nan 0.000 0.514 120 S N -1.098 114.649 115.700 0.079 0.000 2.566 120 S HA 0.539 5.009 4.470 -0.000 0.000 0.273 120 S C 0.028 174.650 174.600 0.036 0.000 1.157 120 S CA -0.147 58.092 58.200 0.066 0.000 0.938 120 S CB 1.569 64.833 63.200 0.108 0.000 1.087 120 S HN 0.212 nan 8.310 nan 0.000 0.474 121 A N 3.270 126.091 122.820 0.002 0.000 2.066 121 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 121 A C 1.950 179.492 177.584 -0.069 0.000 1.157 121 A CA 1.947 53.970 52.037 -0.023 0.000 0.670 121 A CB -0.702 18.281 19.000 -0.029 0.000 0.804 121 A HN 0.843 nan 8.150 nan 0.000 0.453 122 T N -1.868 112.602 114.554 -0.140 0.000 3.042 122 T HA 0.152 4.502 4.350 -0.000 0.000 0.245 122 T C 0.467 174.891 174.700 -0.460 0.000 1.029 122 T CA 0.042 61.942 62.100 -0.333 0.000 1.120 122 T CB -0.141 68.451 68.868 -0.462 0.000 0.917 122 T HN 0.499 nan 8.240 nan 0.000 0.467 123 H N 2.050 121.125 119.070 0.008 0.000 2.499 123 H HA 0.410 4.966 4.556 -0.000 0.000 0.340 123 H C 0.290 175.633 175.328 0.025 0.000 1.148 123 H CA -0.272 55.775 56.048 -0.002 0.000 1.215 123 H CB 1.369 31.125 29.762 -0.010 0.000 1.529 123 H HN 0.358 nan 8.280 nan 0.000 0.510 124 T N -0.764 113.870 114.554 0.133 0.000 2.898 124 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 124 T C 1.135 175.911 174.700 0.127 0.000 1.049 124 T CA -0.759 61.416 62.100 0.125 0.000 1.095 124 T CB 0.418 69.356 68.868 0.116 0.000 0.976 124 T HN 0.391 nan 8.240 nan 0.000 0.539 125 V N 0.731 120.706 119.914 0.102 0.000 3.799 125 V HA 0.421 4.541 4.120 -0.000 0.000 0.273 125 V C 0.645 176.833 176.094 0.157 0.000 0.973 125 V CA -1.119 61.226 62.300 0.076 0.000 0.979 125 V CB -0.242 31.519 31.823 -0.103 0.000 1.242 125 V HN 0.893 nan 8.190 nan 0.000 0.426 126 R N 0.920 121.532 120.500 0.186 0.000 2.825 126 R HA 0.495 4.835 4.340 -0.000 0.000 0.261 126 R C 0.289 176.712 176.300 0.204 0.000 1.341 126 R CA 0.165 56.408 56.100 0.238 0.000 1.353 126 R CB 0.478 30.925 30.300 0.246 0.000 1.191 126 R HN 0.991 nan 8.270 nan 0.000 0.590 127 G N 0.604 109.516 108.800 0.185 0.000 2.476 127 G HA2 0.468 4.428 3.960 -0.000 0.000 0.286 127 G HA3 0.468 4.428 3.960 -0.000 0.000 0.286 127 G C -0.690 174.239 174.900 0.049 0.000 1.177 127 G CA -0.288 44.808 45.100 -0.006 0.000 0.870 127 G HN 0.215 nan 8.290 nan 0.000 0.528 128 V N 0.736 120.545 119.914 -0.175 0.000 2.668 128 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 128 V C -1.341 174.632 176.094 -0.203 0.000 1.071 128 V CA -0.604 61.695 62.300 -0.001 0.000 0.894 128 V CB 1.604 33.422 31.823 -0.008 0.000 1.008 128 V HN 0.608 nan 8.190 nan 0.000 0.425 129 F N 4.510 124.462 119.950 0.004 0.000 2.493 129 F HA 0.652 5.178 4.527 -0.000 0.000 0.329 129 F C 0.011 175.764 175.800 -0.079 0.000 1.126 129 F CA -0.569 57.428 58.000 -0.006 0.000 0.937 129 F CB 1.805 40.870 39.000 0.108 0.000 1.146 129 F HN 0.249 nan 8.300 nan 0.000 0.442 130 I N 4.321 124.944 120.570 0.088 0.000 2.321 130 I HA 0.478 4.647 4.170 -0.000 0.000 0.291 130 I C -0.849 175.205 176.117 -0.105 0.000 0.998 130 I CA -0.610 60.702 61.300 0.020 0.000 1.227 130 I CB 1.234 39.303 38.000 0.114 0.000 1.368 130 I HN 0.215 nan 8.210 nan 0.000 0.466 131 V N 5.314 125.000 119.914 -0.380 0.000 2.656 131 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 131 V C -0.494 175.199 176.094 -0.669 0.000 1.051 131 V CA -0.771 61.170 62.300 -0.599 0.000 0.893 131 V CB 2.062 33.139 31.823 -1.243 0.000 0.999 131 V HN 0.796 nan 8.190 nan 0.000 0.426 132 D N 3.597 123.484 120.400 -0.855 0.000 2.506 132 D HA 0.462 5.102 4.640 -0.000 0.000 0.272 132 D C 0.980 176.739 176.300 -0.901 0.000 1.214 132 D CA -0.137 52.856 54.000 -1.679 0.000 1.067 132 D CB 1.497 41.234 40.800 -1.771 0.000 1.117 132 D HN 0.527 nan 8.370 nan 0.000 0.578 133 A N -0.611 121.703 122.820 -0.844 0.000 2.239 133 A HA -0.037 4.283 4.320 -0.000 0.000 0.209 133 A C 1.701 179.208 177.584 -0.128 0.000 1.171 133 A CA 0.475 52.379 52.037 -0.222 0.000 0.768 133 A CB -0.566 18.448 19.000 0.024 0.000 0.790 133 A HN 0.492 nan 8.150 nan 0.000 0.478 134 R N -1.345 119.037 120.500 -0.197 0.000 2.393 134 R HA 0.248 4.588 4.340 -0.000 0.000 0.244 134 R C 1.022 177.287 176.300 -0.059 0.000 0.920 134 R CA 0.469 56.516 56.100 -0.088 0.000 1.076 134 R CB 0.188 30.435 30.300 -0.089 0.000 1.119 134 R HN 0.582 nan 8.270 nan 0.000 0.524 135 G N 1.088 109.836 108.800 -0.087 0.000 2.137 135 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.237 135 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.237 135 G C -0.038 174.852 174.900 -0.017 0.000 1.002 135 G CA -0.070 45.037 45.100 0.012 0.000 0.702 135 G HN 0.136 nan 8.290 nan 0.000 0.515 136 V N 1.050 120.880 119.914 -0.140 0.000 2.547 136 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 136 V C 1.019 177.051 176.094 -0.104 0.000 1.040 136 V CA -0.875 61.373 62.300 -0.087 0.000 0.913 136 V CB 1.807 33.565 31.823 -0.108 0.000 0.992 136 V HN 0.308 nan 8.190 nan 0.000 0.449 137 I N 5.417 125.994 120.570 0.012 0.000 2.471 137 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 137 I C 1.115 177.240 176.117 0.013 0.000 1.079 137 I CA -0.073 61.266 61.300 0.064 0.000 1.398 137 I CB 0.666 38.792 38.000 0.209 0.000 1.403 137 I HN 0.594 nan 8.210 nan 0.000 0.530 138 R N 3.192 123.689 120.500 -0.004 0.000 2.316 138 R HA 0.344 4.684 4.340 -0.000 0.000 0.201 138 R C 0.055 176.376 176.300 0.036 0.000 0.888 138 R CA 0.301 56.404 56.100 0.005 0.000 1.041 138 R CB 0.584 30.894 30.300 0.016 0.000 1.115 138 R HN 0.589 nan 8.270 nan 0.000 0.559 142 Y N 1.865 122.217 120.300 0.086 0.000 2.464 142 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 142 Y C -0.441 175.533 175.900 0.124 0.000 0.969 142 Y CA -0.505 57.631 58.100 0.060 0.000 1.270 142 Y CB 1.128 39.570 38.460 -0.030 0.000 1.103 142 Y HN 0.293 nan 8.280 nan 0.000 0.491 143 Y N 5.165 125.510 120.300 0.076 0.000 2.335 143 Y HA 0.371 4.920 4.550 -0.000 0.000 0.323 143 Y C -1.879 174.056 175.900 0.057 0.000 1.224 143 Y CA -2.320 55.819 58.100 0.064 0.000 1.241 143 Y CB 0.865 39.361 38.460 0.060 0.000 1.235 143 Y HN 0.363 nan 8.280 nan 0.000 0.492 147 L N 1.826 123.130 121.223 0.136 0.000 2.439 147 L HA 0.720 5.060 4.340 -0.000 0.000 0.270 147 L C -0.031 176.965 176.870 0.210 0.000 0.972 147 L CA -0.377 54.563 54.840 0.166 0.000 0.836 147 L CB 1.645 43.815 42.059 0.184 0.000 1.255 147 L HN 0.202 nan 8.230 nan 0.000 0.404 148 G N 3.897 112.783 108.800 0.143 0.000 2.539 148 G HA2 0.397 4.357 3.960 -0.000 0.000 0.258 148 G HA3 0.397 4.357 3.960 -0.000 0.000 0.258 148 G C -0.155 174.749 174.900 0.005 0.000 1.202 148 G CA -0.500 44.652 45.100 0.086 0.000 0.851 148 G HN 0.683 nan 8.290 nan 0.000 0.556 149 R N -0.574 119.796 120.500 -0.216 0.000 2.649 149 R HA 0.294 4.634 4.340 -0.000 0.000 0.270 149 R C -0.118 175.988 176.300 -0.323 0.000 1.105 149 R CA -0.613 55.156 56.100 -0.553 0.000 1.193 149 R CB 0.796 30.665 30.300 -0.718 0.000 1.120 149 R HN 0.294 nan 8.270 nan 0.000 0.561 150 L N 2.728 123.775 121.223 -0.294 0.000 2.272 150 L HA 0.133 4.473 4.340 -0.000 0.000 0.284 150 L C 0.745 177.437 176.870 -0.296 0.000 1.045 150 L CA -0.246 54.477 54.840 -0.196 0.000 0.842 150 L CB 1.465 43.481 42.059 -0.071 0.000 1.224 150 L HN 0.581 nan 8.230 nan 0.000 0.430 151 V N 3.327 122.996 119.914 -0.409 0.000 2.515 151 V HA -0.182 3.937 4.120 -0.000 0.000 0.250 151 V C 1.767 177.655 176.094 -0.343 0.000 1.058 151 V CA 1.334 63.308 62.300 -0.543 0.000 1.064 151 V CB -0.416 30.898 31.823 -0.847 0.000 0.675 151 V HN 0.731 nan 8.190 nan 0.000 0.461 152 D N 0.168 120.409 120.400 -0.265 0.000 2.221 152 D HA -0.194 4.446 4.640 -0.000 0.000 0.204 152 D C 2.168 178.361 176.300 -0.178 0.000 0.982 152 D CA 1.402 55.261 54.000 -0.235 0.000 0.857 152 D CB 0.014 40.745 40.800 -0.114 0.000 0.934 152 D HN 0.538 nan 8.370 nan 0.000 0.475 153 E N 0.946 121.076 120.200 -0.117 0.000 2.150 153 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 153 E C 2.066 178.631 176.600 -0.059 0.000 0.985 153 E CA 0.577 56.949 56.400 -0.048 0.000 0.814 153 E CB -0.327 29.368 29.700 -0.008 0.000 0.752 153 E HN 0.305 nan 8.360 nan 0.000 0.466 154 I N 0.033 120.548 120.570 -0.092 0.000 2.252 154 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 154 I C 2.273 178.352 176.117 -0.063 0.000 1.102 154 I CA 0.789 62.084 61.300 -0.007 0.000 1.385 154 I CB -0.217 37.839 38.000 0.094 0.000 1.064 154 I HN 0.140 nan 8.210 nan 0.000 0.414 155 L N 0.296 121.315 121.223 -0.340 0.000 2.083 155 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 155 L C 2.792 179.427 176.870 -0.392 0.000 1.083 155 L CA 1.233 55.629 54.840 -0.740 0.000 0.752 155 L CB -0.517 40.610 42.059 -1.552 0.000 0.899 155 L HN 0.224 nan 8.230 nan 0.000 0.433 156 R N 0.657 121.071 120.500 -0.143 0.000 2.081 156 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 156 R C 2.285 178.643 176.300 0.096 0.000 1.131 156 R CA 1.448 57.636 56.100 0.146 0.000 0.960 156 R CB -0.219 30.176 30.300 0.159 0.000 0.856 156 R HN 0.286 nan 8.270 nan 0.000 0.436 157 I N 0.808 121.401 120.570 0.039 0.000 2.179 157 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 157 I C 2.478 178.609 176.117 0.024 0.000 1.088 157 I CA 1.420 62.752 61.300 0.052 0.000 1.357 157 I CB -0.297 37.738 38.000 0.058 0.000 1.051 157 I HN 0.159 nan 8.210 nan 0.000 0.409 158 V N -1.046 118.856 119.914 -0.020 0.000 2.343 158 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 158 V C 2.456 178.400 176.094 -0.251 0.000 1.051 158 V CA 1.642 63.860 62.300 -0.137 0.000 1.036 158 V CB -0.804 30.930 31.823 -0.148 0.000 0.654 158 V HN 0.341 nan 8.190 nan 0.000 0.451 159 K N 0.777 121.106 120.400 -0.120 0.000 2.063 159 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 159 K C 2.319 178.888 176.600 -0.051 0.000 1.048 159 K CA 1.813 58.073 56.287 -0.046 0.000 0.928 159 K CB -0.594 32.013 32.500 0.178 0.000 0.713 159 K HN 0.629 nan 8.250 nan 0.000 0.442 160 A N 1.224 124.041 122.820 -0.006 0.000 1.877 160 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 160 A C 2.061 179.553 177.584 -0.154 0.000 1.186 160 A CA 1.070 53.025 52.037 -0.136 0.000 0.620 160 A CB -0.468 18.511 19.000 -0.036 0.000 0.822 160 A HN 0.209 nan 8.150 nan 0.000 0.443 161 L N 0.069 121.257 121.223 -0.059 0.000 2.017 161 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 161 L C 2.368 179.256 176.870 0.029 0.000 1.073 161 L CA 1.972 56.838 54.840 0.044 0.000 0.745 161 L CB -1.035 41.164 42.059 0.234 0.000 0.894 161 L HN 0.393 nan 8.230 nan 0.000 0.432 162 K N -0.762 119.546 120.400 -0.153 0.000 2.032 162 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 162 K C 2.129 178.682 176.600 -0.079 0.000 1.048 162 K CA 1.176 57.365 56.287 -0.162 0.000 0.927 162 K CB -0.327 31.951 32.500 -0.371 0.000 0.712 162 K HN 0.246 nan 8.250 nan 0.000 0.441 163 L N 0.067 121.214 121.223 -0.127 0.000 2.046 163 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 163 L C 2.570 179.362 176.870 -0.130 0.000 1.077 163 L CA 1.481 56.241 54.840 -0.133 0.000 0.747 163 L CB -0.801 41.121 42.059 -0.228 0.000 0.896 163 L HN 0.379 nan 8.230 nan 0.000 0.432 164 G N -0.750 107.957 108.800 -0.153 0.000 2.408 164 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 164 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 164 G C 1.115 175.991 174.900 -0.041 0.000 1.150 164 G CA 0.744 45.770 45.100 -0.123 0.000 0.776 164 G HN 0.288 nan 8.290 nan 0.000 0.542 165 D N 0.704 121.111 120.400 0.011 0.000 2.117 165 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 165 D C 2.991 179.316 176.300 0.040 0.000 0.982 165 D CA 1.596 55.630 54.000 0.056 0.000 0.828 165 D CB -0.274 40.612 40.800 0.144 0.000 0.967 165 D HN 0.455 nan 8.370 nan 0.000 0.464 166 S N -0.434 115.283 115.700 0.028 0.000 2.436 166 S HA -0.028 4.441 4.470 -0.000 0.000 0.228 166 S C 1.617 176.225 174.600 0.014 0.000 1.014 166 S CA 0.234 58.450 58.200 0.027 0.000 0.950 166 S CB -0.016 63.199 63.200 0.024 0.000 0.784 166 S HN 0.037 nan 8.310 nan 0.000 0.504 167 L N 1.213 122.433 121.223 -0.006 0.000 2.567 167 L HA 0.396 4.736 4.340 -0.000 0.000 0.225 167 L C 0.467 177.336 176.870 -0.001 0.000 1.119 167 L CA 0.439 55.277 54.840 -0.003 0.000 0.871 167 L CB -1.008 41.035 42.059 -0.026 0.000 1.036 167 L HN 0.296 nan 8.230 nan 0.000 0.459 168 K N 0.745 121.142 120.400 -0.004 0.000 3.257 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 168 K C -0.182 176.403 176.600 -0.025 0.000 0.984 168 K CA 0.348 56.633 56.287 -0.004 0.000 0.739 168 K CB -1.175 31.333 32.500 0.014 0.000 1.351 168 K HN 0.187 nan 8.250 nan 0.000 0.463 169 R N -0.510 119.959 120.500 -0.052 0.000 2.867 169 R HA 0.703 5.043 4.340 -0.000 0.000 0.268 169 R C -0.280 175.958 176.300 -0.103 0.000 1.014 169 R CA -0.476 55.578 56.100 -0.077 0.000 0.946 169 R CB 1.897 32.142 30.300 -0.093 0.000 1.208 169 R HN 0.272 nan 8.270 nan 0.000 0.477 170 A N 0.873 123.627 122.820 -0.110 0.000 2.281 170 A HA 0.666 4.986 4.320 -0.000 0.000 0.329 170 A C -0.591 176.891 177.584 -0.171 0.000 1.122 170 A CA -0.577 51.389 52.037 -0.118 0.000 0.850 170 A CB 1.164 20.105 19.000 -0.097 0.000 1.207 170 A HN 0.303 nan 8.150 nan 0.000 0.495 171 V N 3.105 122.909 119.914 -0.183 0.000 2.398 171 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 171 V C -1.856 174.181 176.094 -0.096 0.000 1.026 171 V CA -1.148 61.005 62.300 -0.245 0.000 0.868 171 V CB 1.207 32.841 31.823 -0.315 0.000 0.982 171 V HN 0.934 nan 8.190 nan 0.000 0.443 172 P HA 0.305 nan 4.420 nan 0.000 0.274 172 P C -0.353 176.999 177.300 0.087 0.000 1.256 172 P CA -0.322 62.791 63.100 0.022 0.000 0.795 172 P CB 0.784 32.514 31.700 0.050 0.000 1.038 173 A N 0.970 123.823 122.820 0.056 0.000 2.540 173 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 173 A C 0.725 178.360 177.584 0.085 0.000 1.061 173 A CA 0.461 52.535 52.037 0.062 0.000 0.758 173 A CB -0.950 18.072 19.000 0.037 0.000 0.991 173 A HN 0.723 nan 8.150 nan 0.000 0.502 174 D N -0.866 119.585 120.400 0.087 0.000 3.059 174 D HA -0.177 4.463 4.640 -0.000 0.000 0.220 174 D C -0.193 176.149 176.300 0.069 0.000 1.169 174 D CA 1.590 55.627 54.000 0.061 0.000 0.902 174 D CB -1.762 39.050 40.800 0.020 0.000 1.116 174 D HN 0.778 nan 8.370 nan 0.000 0.417 175 W N 2.862 124.147 121.300 -0.026 0.000 2.187 175 W HA 0.174 4.834 4.660 -0.000 0.000 0.348 175 W C -1.403 175.100 176.519 -0.027 0.000 1.282 175 W CA -0.824 56.503 57.345 -0.030 0.000 1.271 175 W CB 0.366 29.810 29.460 -0.026 0.000 1.170 175 W HN -0.142 nan 8.180 nan 0.000 0.583 176 P HA -0.044 nan 4.420 nan 0.000 0.253 176 P C -0.380 176.502 177.300 -0.697 0.000 1.281 176 P CA 0.875 62.916 63.100 -1.766 0.000 0.792 176 P CB 0.222 30.930 31.700 -1.653 0.000 1.193 177 N N 0.535 118.999 118.700 -0.394 0.000 2.535 177 N HA 0.044 4.784 4.740 -0.000 0.000 0.294 177 N C 0.107 175.549 175.510 -0.113 0.000 1.408 177 N CA -0.200 52.723 53.050 -0.211 0.000 0.927 177 N CB -0.261 38.128 38.487 -0.162 0.000 1.276 177 N HN 0.223 nan 8.380 nan 0.000 0.505 178 N N 1.097 119.749 118.700 -0.079 0.000 2.492 178 N HA -0.017 4.722 4.740 -0.000 0.000 0.260 178 N C 0.490 175.971 175.510 -0.048 0.000 1.215 178 N CA 0.383 53.419 53.050 -0.023 0.000 0.923 178 N CB 1.179 39.681 38.487 0.026 0.000 1.092 178 N HN 0.157 nan 8.380 nan 0.000 0.448 179 E N 2.602 122.780 120.200 -0.037 0.000 2.358 179 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 179 E C 1.286 177.847 176.600 -0.064 0.000 1.010 179 E CA 0.785 57.158 56.400 -0.045 0.000 0.856 179 E CB 0.283 29.965 29.700 -0.030 0.000 0.795 179 E HN 0.660 nan 8.360 nan 0.000 0.504 180 I N 0.372 120.893 120.570 -0.083 0.000 2.628 180 I HA -0.035 4.135 4.170 -0.000 0.000 0.255 180 I C 2.057 178.024 176.117 -0.249 0.000 1.119 180 I CA 0.768 61.977 61.300 -0.152 0.000 1.448 180 I CB 0.178 38.085 38.000 -0.154 0.000 1.133 180 I HN 0.114 nan 8.210 nan 0.000 0.438 181 I N -2.579 117.822 120.570 -0.282 0.000 4.147 181 I HA 0.560 4.730 4.170 -0.000 0.000 0.329 181 I C 1.100 177.128 176.117 -0.148 0.000 1.424 181 I CA 0.007 61.062 61.300 -0.408 0.000 1.127 181 I CB 0.269 37.648 38.000 -1.036 0.000 1.128 181 I HN 0.224 nan 8.210 nan 0.000 0.417 182 G N 3.784 112.531 108.800 -0.088 0.000 2.565 182 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.295 182 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.295 182 G C 0.637 175.497 174.900 -0.066 0.000 1.165 182 G CA 0.723 45.784 45.100 -0.064 0.000 0.977 182 G HN 0.745 nan 8.290 nan 0.000 0.546 183 E N 1.700 121.874 120.200 -0.042 0.000 2.479 183 E HA 0.388 4.737 4.350 -0.000 0.000 0.193 183 E C 1.297 178.147 176.600 0.418 0.000 1.049 183 E CA 0.360 56.765 56.400 0.007 0.000 0.870 183 E CB -0.047 29.619 29.700 -0.058 0.000 0.944 183 E HN 0.922 nan 8.360 nan 0.000 0.492 184 G N 1.357 110.325 108.800 0.281 0.000 2.699 184 G HA2 0.364 4.324 3.960 -0.000 0.000 0.246 184 G HA3 0.364 4.324 3.960 -0.000 0.000 0.246 184 G C -0.444 174.635 174.900 0.298 0.000 1.219 184 G CA -0.388 44.922 45.100 0.350 0.000 0.866 184 G HN 0.131 nan 8.290 nan 0.000 0.572 185 L N -0.333 121.032 121.223 0.237 0.000 2.354 185 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 185 L C -0.253 176.688 176.870 0.117 0.000 1.008 185 L CA -0.890 53.980 54.840 0.050 0.000 0.819 185 L CB 2.346 44.365 42.059 -0.067 0.000 1.339 185 L HN 0.327 nan 8.230 nan 0.000 0.420 186 I N 1.665 122.237 120.570 0.003 0.000 2.365 186 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 186 I C -0.187 175.890 176.117 -0.067 0.000 1.004 186 I CA -0.690 60.607 61.300 -0.005 0.000 1.311 186 I CB 1.824 39.745 38.000 -0.130 0.000 1.401 186 I HN 0.186 nan 8.210 nan 0.000 0.491 187 V N 8.783 128.630 119.914 -0.112 0.000 2.508 187 V HA 0.127 4.247 4.120 -0.000 0.000 0.281 187 V C -1.893 174.139 176.094 -0.103 0.000 1.041 187 V CA -1.487 60.697 62.300 -0.193 0.000 1.016 187 V CB 0.234 31.767 31.823 -0.484 0.000 0.984 187 V HN 0.604 nan 8.190 nan 0.000 0.478 188 P HA 0.092 nan 4.420 nan 0.000 0.262 188 P C -2.376 174.941 177.300 0.028 0.000 1.182 188 P CA -0.857 62.232 63.100 -0.018 0.000 0.761 188 P CB -0.401 31.295 31.700 -0.006 0.000 0.795 189 P HA 0.154 nan 4.420 nan 0.000 0.269 189 P C -2.457 174.970 177.300 0.210 0.000 1.209 189 P CA -1.198 62.001 63.100 0.166 0.000 0.776 189 P CB -0.761 31.050 31.700 0.184 0.000 0.876 190 P HA 0.088 nan 4.420 nan 0.000 0.270 190 P C 0.635 178.094 177.300 0.264 0.000 1.223 190 P CA 0.189 63.443 63.100 0.257 0.000 0.785 190 P CB 0.053 31.932 31.700 0.298 0.000 0.923 191 T N -4.185 110.460 114.554 0.150 0.000 3.091 191 T HA 0.229 4.578 4.350 -0.000 0.000 0.277 191 T C 0.355 175.086 174.700 0.052 0.000 0.996 191 T CA -0.142 62.031 62.100 0.121 0.000 0.897 191 T CB -0.567 68.350 68.868 0.082 0.000 1.109 191 T HN 0.561 nan 8.240 nan 0.000 0.534 192 T N -1.818 112.743 114.554 0.013 0.000 2.906 192 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 192 T C 0.572 175.198 174.700 -0.124 0.000 1.075 192 T CA -0.788 61.287 62.100 -0.042 0.000 1.005 192 T CB 2.472 71.327 68.868 -0.022 0.000 1.136 192 T HN -0.075 nan 8.240 nan 0.000 0.498 193 E N 0.366 120.477 120.200 -0.149 0.000 2.077 193 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 193 E C 1.165 177.669 176.600 -0.161 0.000 0.989 193 E CA 1.468 57.738 56.400 -0.217 0.000 0.800 193 E CB -0.012 29.593 29.700 -0.157 0.000 0.746 193 E HN 0.629 nan 8.360 nan 0.000 0.452 194 D N 0.428 120.774 120.400 -0.091 0.000 2.144 194 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 194 D C 1.912 178.190 176.300 -0.037 0.000 0.978 194 D CA 0.742 54.707 54.000 -0.058 0.000 0.833 194 D CB -0.187 40.594 40.800 -0.033 0.000 0.961 194 D HN 0.177 nan 8.370 nan 0.000 0.470 195 Q N 0.097 119.882 119.800 -0.024 0.000 2.084 195 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 195 Q C 2.084 178.106 176.000 0.038 0.000 0.978 195 Q CA 1.322 57.139 55.803 0.022 0.000 0.844 195 Q CB -0.001 28.764 28.738 0.045 0.000 0.898 195 Q HN 0.206 nan 8.270 nan 0.000 0.426 196 A N 0.771 123.571 122.820 -0.033 0.000 1.873 196 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 196 A C 2.001 179.592 177.584 0.011 0.000 1.186 196 A CA 1.619 53.648 52.037 -0.014 0.000 0.616 196 A CB -0.479 18.221 19.000 -0.501 0.000 0.823 196 A HN 0.233 nan 8.150 nan 0.000 0.442 197 R N -0.137 120.322 120.500 -0.069 0.000 2.073 197 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 197 R C 2.200 178.510 176.300 0.017 0.000 1.134 197 R CA 1.766 57.850 56.100 -0.027 0.000 0.952 197 R CB -0.582 29.689 30.300 -0.048 0.000 0.850 197 R HN 0.398 nan 8.270 nan 0.000 0.433 198 A N 1.057 123.888 122.820 0.018 0.000 1.972 198 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 198 A C 1.203 178.823 177.584 0.060 0.000 1.169 198 A CA 0.758 52.814 52.037 0.031 0.000 0.635 198 A CB -0.444 18.574 19.000 0.030 0.000 0.810 198 A HN 0.204 nan 8.150 nan 0.000 0.446 202 S N 1.308 117.000 115.700 -0.012 0.000 2.387 202 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 202 S C 1.856 176.410 174.600 -0.077 0.000 1.035 202 S CA 2.342 60.514 58.200 -0.048 0.000 1.014 202 S CB -0.583 62.579 63.200 -0.064 0.000 0.836 202 S HN 0.721 nan 8.310 nan 0.000 0.466 203 G N 1.498 110.259 108.800 -0.065 0.000 2.168 203 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.257 203 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.257 203 G C 0.731 175.533 174.900 -0.163 0.000 0.997 203 G CA 0.899 45.947 45.100 -0.085 0.000 0.708 203 G HN 0.938 nan 8.290 nan 0.000 0.520 204 Q N -1.373 118.256 119.800 -0.286 0.000 2.230 204 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 204 Q C 0.817 176.469 176.000 -0.579 0.000 0.963 204 Q CA 0.784 56.288 55.803 -0.497 0.000 0.866 204 Q CB 0.001 28.311 28.738 -0.712 0.000 0.931 204 Q HN 0.642 nan 8.270 nan 0.000 0.452 205 Y N 0.436 120.673 120.300 -0.105 0.000 2.549 205 Y HA 0.476 5.025 4.550 -0.000 0.000 0.339 205 Y C 0.116 175.828 175.900 -0.312 0.000 1.053 205 Y CA -1.670 56.316 58.100 -0.191 0.000 1.105 205 Y CB 1.160 39.540 38.460 -0.134 0.000 1.258 205 Y HN -0.178 nan 8.280 nan 0.000 0.478 206 R N 0.763 121.025 120.500 -0.396 0.000 2.679 206 R HA 0.352 4.691 4.340 -0.000 0.000 0.268 206 R C -0.570 175.362 176.300 -0.613 0.000 1.044 206 R CA 0.098 55.772 56.100 -0.709 0.000 1.105 206 R CB 0.615 30.036 30.300 -1.464 0.000 0.989 206 R HN 0.536 nan 8.270 nan 0.000 0.447 207 S N 1.198 116.674 115.700 -0.373 0.000 2.546 207 S HA 0.343 4.813 4.470 -0.000 0.000 0.272 207 S C -0.472 174.080 174.600 -0.080 0.000 1.140 207 S CA -0.631 57.505 58.200 -0.106 0.000 0.920 207 S CB 1.315 64.482 63.200 -0.055 0.000 1.083 207 S HN 0.402 nan 8.310 nan 0.000 0.476 208 L N 2.678 123.815 121.223 -0.144 0.000 2.642 208 L HA 0.604 4.944 4.340 -0.000 0.000 0.233 208 L C 0.254 176.921 176.870 -0.338 0.000 1.077 208 L CA 0.985 55.643 54.840 -0.302 0.000 0.879 208 L CB 0.082 41.762 42.059 -0.632 0.000 1.151 208 L HN 0.708 nan 8.230 nan 0.000 0.495 209 D N -3.138 117.023 120.400 -0.398 0.000 2.769 209 D HA 0.037 4.676 4.640 -0.000 0.000 0.309 209 D C 0.189 176.242 176.300 -0.413 0.000 1.315 209 D CA -0.301 53.407 54.000 -0.488 0.000 0.780 209 D CB 0.086 40.303 40.800 -0.971 0.000 1.312 209 D HN -0.046 nan 8.370 nan 0.000 0.437 210 W N 0.925 122.164 121.300 -0.101 0.000 2.519 210 W HA 0.049 4.708 4.660 -0.001 0.000 0.266 210 W C 1.243 177.824 176.519 0.104 0.000 1.253 210 W CA 0.351 57.721 57.345 0.042 0.000 1.274 210 W CB -0.844 28.693 29.460 0.127 0.000 1.114 210 W HN 0.506 nan 8.180 nan 0.000 0.596 211 W N -1.253 119.650 121.300 -0.661 0.000 3.290 211 W HA 0.333 4.993 4.660 -0.000 0.000 0.287 211 W C -0.442 175.976 176.519 -0.167 0.000 1.288 211 W CA -0.743 56.311 57.345 -0.485 0.000 1.725 211 W CB -1.456 27.358 29.460 -1.077 0.000 1.103 211 W HN -0.191 nan 8.180 nan 0.000 0.670 212 F N 2.456 122.007 119.950 -0.666 0.000 2.453 212 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 212 F C -0.705 175.018 175.800 -0.129 0.000 1.129 212 F CA -0.357 57.362 58.000 -0.468 0.000 1.200 212 F CB 0.231 38.675 39.000 -0.927 0.000 1.431 212 F HN -0.309 nan 8.300 nan 0.000 0.503 213 C N 3.039 122.523 119.300 0.307 0.000 2.529 213 C HA 0.744 5.204 4.460 -0.000 0.000 0.329 213 C C -0.889 174.303 174.990 0.337 0.000 1.194 213 C CA -0.631 58.529 59.018 0.236 0.000 1.779 213 C CB 0.749 28.475 27.740 -0.023 0.000 2.322 213 C HN 0.968 nan 8.230 nan 0.000 0.500 214 W N 2.267 123.569 121.300 0.004 0.000 2.989 214 W HA 0.716 5.375 4.660 -0.000 0.000 0.344 214 W C -1.613 174.943 176.519 0.062 0.000 1.233 214 W CA -0.594 56.744 57.345 -0.012 0.000 1.187 214 W CB 0.440 29.974 29.460 0.123 0.000 1.443 214 W HN 0.660 nan 8.180 nan 0.000 0.573 215 D N -0.789 119.760 120.400 0.249 0.000 3.009 215 D HA 0.539 5.179 4.640 -0.000 0.000 0.318 215 D C -0.746 175.748 176.300 0.323 0.000 1.273 215 D CA -0.253 53.832 54.000 0.142 0.000 1.001 215 D CB 1.028 41.931 40.800 0.171 0.000 1.411 215 D HN 0.533 nan 8.370 nan 0.000 0.577 216 T N -2.561 112.122 114.554 0.216 0.000 3.504 216 T HA 0.423 4.773 4.350 -0.000 0.000 0.286 216 T C -2.001 172.790 174.700 0.151 0.000 1.530 216 T CA -0.906 61.324 62.100 0.217 0.000 1.652 216 T CB 0.750 69.736 68.868 0.197 0.000 0.895 216 T HN 0.282 nan 8.240 nan 0.000 0.674 217 P HA 0.287 nan 4.420 nan 0.000 0.241 217 P C 0.580 177.933 177.300 0.089 0.000 1.191 217 P CA -0.068 63.089 63.100 0.095 0.000 0.771 217 P CB -0.022 31.725 31.700 0.079 0.000 0.929 218 A N 1.127 124.021 122.820 0.124 0.000 2.440 218 A HA 0.408 4.728 4.320 -0.000 0.000 0.251 218 A C 0.772 178.422 177.584 0.110 0.000 1.089 218 A CA -0.183 51.934 52.037 0.133 0.000 0.779 218 A CB -0.079 19.087 19.000 0.277 0.000 1.022 218 A HN 0.316 nan 8.150 nan 0.000 0.492 219 S N 1.851 117.597 115.700 0.077 0.000 2.572 219 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 219 S C 1.213 175.839 174.600 0.044 0.000 1.341 219 S CA 0.243 58.473 58.200 0.049 0.000 1.043 219 S CB 0.681 63.899 63.200 0.030 0.000 0.887 219 S HN 0.914 nan 8.310 nan 0.000 0.516 220 R N 1.346 121.860 120.500 0.023 0.000 2.117 220 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 220 R C 0.848 177.137 176.300 -0.019 0.000 1.143 220 R CA 2.272 58.371 56.100 -0.000 0.000 0.968 220 R CB -0.619 29.677 30.300 -0.008 0.000 0.863 220 R HN 0.744 nan 8.270 nan 0.000 0.444 221 D N 0.395 120.786 120.400 -0.015 0.000 2.144 221 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 221 D C 1.339 177.616 176.300 -0.038 0.000 0.978 221 D CA 1.127 55.107 54.000 -0.033 0.000 0.833 221 D CB -0.305 40.480 40.800 -0.025 0.000 0.961 221 D HN 0.300 nan 8.370 nan 0.000 0.470 222 D N -0.074 120.326 120.400 0.000 0.000 2.117 222 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 222 D C 2.243 178.565 176.300 0.036 0.000 0.982 222 D CA 0.342 54.357 54.000 0.026 0.000 0.828 222 D CB -0.031 40.814 40.800 0.075 0.000 0.967 222 D HN 0.037 nan 8.370 nan 0.000 0.464 223 V N 0.989 120.925 119.914 0.037 0.000 2.358 223 V HA -0.206 3.913 4.120 -0.000 0.000 0.246 223 V C 2.244 178.220 176.094 -0.198 0.000 1.047 223 V CA 1.612 63.871 62.300 -0.068 0.000 1.035 223 V CB -0.315 31.468 31.823 -0.065 0.000 0.658 223 V HN 0.152 nan 8.190 nan 0.000 0.452 224 E N -0.372 119.739 120.200 -0.149 0.000 2.106 224 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 224 E C 2.244 178.694 176.600 -0.251 0.000 0.984 224 E CA 1.262 57.553 56.400 -0.181 0.000 0.806 224 E CB -0.078 29.547 29.700 -0.125 0.000 0.750 224 E HN 0.689 nan 8.360 nan 0.000 0.458 225 E N 0.523 120.569 120.200 -0.258 0.000 2.077 225 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 225 E C 1.973 178.125 176.600 -0.748 0.000 0.989 225 E CA 1.096 57.246 56.400 -0.416 0.000 0.800 225 E CB -0.067 29.457 29.700 -0.293 0.000 0.746 225 E HN 0.235 nan 8.360 nan 0.000 0.452 226 A N 1.072 123.594 122.820 -0.497 0.000 1.930 226 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 226 A C 2.201 179.535 177.584 -0.417 0.000 1.175 226 A CA 1.290 53.049 52.037 -0.464 0.000 0.627 226 A CB -0.428 18.505 19.000 -0.112 0.000 0.815 226 A HN 0.166 nan 8.150 nan 0.000 0.443 227 R N -1.002 119.272 120.500 -0.377 0.000 2.115 227 R HA -0.023 4.316 4.340 -0.000 0.000 0.230 227 R C 2.430 178.594 176.300 -0.228 0.000 1.111 227 R CA 1.042 56.973 56.100 -0.281 0.000 0.976 227 R CB -0.205 29.941 30.300 -0.256 0.000 0.870 227 R HN 0.480 nan 8.270 nan 0.000 0.445 228 R N -0.491 119.833 120.500 -0.292 0.000 2.105 228 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 228 R C 1.944 178.172 176.300 -0.121 0.000 1.135 228 R CA 1.760 57.730 56.100 -0.216 0.000 0.967 228 R CB -0.221 29.921 30.300 -0.263 0.000 0.861 228 R HN 0.389 nan 8.270 nan 0.000 0.442 229 Y N 0.284 120.515 120.300 -0.114 0.000 2.181 229 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 229 Y C 2.302 178.139 175.900 -0.105 0.000 1.146 229 Y CA 0.539 58.565 58.100 -0.122 0.000 1.164 229 Y CB -0.218 38.158 38.460 -0.139 0.000 0.982 229 Y HN 0.029 nan 8.280 nan 0.000 0.515 230 L N -0.198 121.050 121.223 0.042 0.000 2.093 230 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 230 L C 2.500 179.354 176.870 -0.026 0.000 1.085 230 L CA 1.148 55.985 54.840 -0.005 0.000 0.755 230 L CB -0.524 41.509 42.059 -0.043 0.000 0.904 230 L HN 0.195 nan 8.230 nan 0.000 0.435 231 R N -0.031 120.442 120.500 -0.046 0.000 2.096 231 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 231 R C 2.413 178.696 176.300 -0.028 0.000 1.127 231 R CA 1.312 57.385 56.100 -0.044 0.000 0.968 231 R CB -0.329 29.936 30.300 -0.058 0.000 0.861 231 R HN 0.306 nan 8.270 nan 0.000 0.440 232 R N 0.845 121.335 120.500 -0.018 0.000 2.092 232 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 232 R C 2.138 178.427 176.300 -0.018 0.000 1.119 232 R CA 1.442 57.535 56.100 -0.012 0.000 0.970 232 R CB -0.208 30.093 30.300 0.003 0.000 0.864 232 R HN 0.196 nan 8.270 nan 0.000 0.440 233 A N 0.771 123.579 122.820 -0.019 0.000 1.902 233 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 233 A C 2.316 179.887 177.584 -0.021 0.000 1.181 233 A CA 1.632 53.652 52.037 -0.028 0.000 0.623 233 A CB -0.709 18.274 19.000 -0.029 0.000 0.818 233 A HN 0.540 nan 8.150 nan 0.000 0.443 234 A N -0.646 122.162 122.820 -0.019 0.000 2.119 234 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 234 A C 1.123 178.699 177.584 -0.014 0.000 1.153 234 A CA 0.811 52.838 52.037 -0.017 0.000 0.692 234 A CB -0.252 18.735 19.000 -0.022 0.000 0.799 234 A HN 0.635 nan 8.150 nan 0.000 0.458 235 E N 0.746 120.937 120.200 -0.015 0.000 2.227 235 E HA 0.278 4.627 4.350 -0.000 0.000 0.282 235 E C -0.361 176.236 176.600 -0.005 0.000 1.015 235 E CA -0.635 55.759 56.400 -0.011 0.000 0.823 235 E CB 0.502 30.194 29.700 -0.013 0.000 1.081 235 E HN 0.265 nan 8.360 nan 0.000 0.396 236 K N 5.233 125.633 120.400 -0.000 0.000 2.368 236 K HA 0.190 4.510 4.320 -0.000 0.000 0.282 236 K C -2.223 174.384 176.600 0.011 0.000 1.035 236 K CA -1.455 54.837 56.287 0.007 0.000 0.973 236 K CB 0.501 33.008 32.500 0.010 0.000 0.957 236 K HN 0.318 nan 8.250 nan 0.000 0.474 237 P HA 0.008 nan 4.420 nan 0.000 0.268 237 P C -1.353 175.962 177.300 0.025 0.000 1.204 237 P CA -0.163 62.949 63.100 0.020 0.000 0.768 237 P CB 1.082 32.799 31.700 0.030 0.000 0.842 238 A N 3.437 126.268 122.820 0.018 0.000 2.363 238 A HA 0.388 4.708 4.320 -0.000 0.000 0.270 238 A C 0.125 177.723 177.584 0.024 0.000 1.121 238 A CA -0.256 51.792 52.037 0.019 0.000 0.800 238 A CB -0.167 18.839 19.000 0.010 0.000 1.052 238 A HN 0.622 nan 8.150 nan 0.000 0.493 239 K N 1.148 121.568 120.400 0.032 0.000 6.692 239 K HA -0.107 4.213 4.320 -0.000 0.000 0.775 239 K C -1.266 175.361 176.600 0.045 0.000 2.128 239 K CA 0.215 56.517 56.287 0.025 0.000 1.684 239 K CB -0.999 31.501 32.500 -0.000 0.000 1.997 239 K HN 0.720 nan 8.250 nan 0.000 0.306 240 L N 5.465 126.736 121.223 0.081 0.000 2.334 240 L HA 0.223 4.563 4.340 -0.000 0.000 0.277 240 L C 1.938 178.856 176.870 0.080 0.000 1.075 240 L CA -0.755 54.173 54.840 0.148 0.000 0.804 240 L CB 0.880 43.151 42.059 0.353 0.000 1.174 240 L HN 0.581 nan 8.230 nan 0.000 0.438 241 L N 1.941 123.224 121.223 0.100 0.000 2.275 241 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 241 L C 2.209 179.114 176.870 0.057 0.000 1.119 241 L CA 1.121 55.992 54.840 0.051 0.000 0.790 241 L CB -0.565 41.533 42.059 0.065 0.000 0.919 241 L HN 0.719 nan 8.230 nan 0.000 0.443 242 Y N 0.233 120.562 120.300 0.047 0.000 2.256 242 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 242 Y C 2.096 178.018 175.900 0.036 0.000 1.155 242 Y CA 1.122 59.256 58.100 0.057 0.000 1.203 242 Y CB -0.699 37.801 38.460 0.068 0.000 0.980 242 Y HN 0.144 nan 8.280 nan 0.000 0.530 243 E N 0.534 120.086 120.200 -1.079 0.000 2.097 243 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 243 E C 1.774 178.147 176.600 -0.378 0.000 1.000 243 E CA 1.655 57.506 56.400 -0.915 0.000 0.804 243 E CB -0.107 29.235 29.700 -0.596 0.000 0.740 243 E HN 0.727 nan 8.360 nan 0.000 0.454 244 E N 0.196 120.256 120.200 -0.234 0.000 2.474 244 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 244 E C 0.602 177.131 176.600 -0.118 0.000 1.039 244 E CA 0.195 56.509 56.400 -0.145 0.000 0.881 244 E CB -0.044 29.592 29.700 -0.107 0.000 0.970 244 E HN 0.140 nan 8.360 nan 0.000 0.486 245 A N 0.000 122.758 122.820 -0.104 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 245 A CB 0.000 19.007 19.000 0.012 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486